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 2eu1_1_I DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEK PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 A N 1.798 124.616 122.820 -0.004 0.000 2.545 3 A HA 0.503 4.823 4.320 0.000 0.000 0.253 3 A C 0.340 177.920 177.584 -0.007 0.000 1.074 3 A CA 0.407 52.444 52.037 0.001 0.000 0.760 3 A CB -0.253 18.749 19.000 0.004 0.000 1.005 3 A HN 0.585 nan 8.150 nan 0.000 0.506 4 K N 1.592 121.991 120.400 -0.002 0.000 2.132 4 K HA 0.447 4.767 4.320 0.000 0.000 0.241 4 K C -0.882 175.723 176.600 0.010 0.000 1.000 4 K CA -0.683 55.596 56.287 -0.013 0.000 0.911 4 K CB 1.087 33.580 32.500 -0.012 0.000 1.093 4 K HN 0.717 nan 8.250 nan 0.000 0.460 5 D N 0.619 121.023 120.400 0.006 0.000 2.391 5 D HA 0.349 4.989 4.640 0.000 0.000 0.245 5 D C -1.400 174.992 176.300 0.154 0.000 1.069 5 D CA -0.610 53.442 54.000 0.087 0.000 0.831 5 D CB 1.376 42.234 40.800 0.097 0.000 1.204 5 D HN 0.034 nan 8.370 nan 0.000 0.503 6 V N 4.581 124.577 119.914 0.137 0.000 2.444 6 V HA 0.393 4.513 4.120 0.000 0.000 0.294 6 V C 0.209 176.238 176.094 -0.109 0.000 1.022 6 V CA -0.794 61.513 62.300 0.013 0.000 0.850 6 V CB 1.707 33.491 31.823 -0.066 0.000 0.992 6 V HN 0.376 nan 8.190 nan 0.000 0.426 7 K N 3.563 123.807 120.400 -0.260 0.000 2.156 7 K HA 0.730 5.050 4.320 0.000 0.000 0.250 7 K C -1.467 174.804 176.600 -0.548 0.000 0.955 7 K CA -0.522 55.535 56.287 -0.384 0.000 0.855 7 K CB 2.170 34.241 32.500 -0.714 0.000 1.101 7 K HN 0.424 nan 8.250 nan 0.000 0.434 8 F N -0.167 119.728 119.950 -0.092 0.000 2.561 8 F HA 0.354 4.881 4.527 0.000 0.000 0.321 8 F C 1.155 176.919 175.800 -0.061 0.000 1.065 8 F CA 0.030 57.997 58.000 -0.055 0.000 0.934 8 F CB 1.673 40.655 39.000 -0.031 0.000 1.215 8 F HN 0.837 nan 8.300 nan 0.000 0.471 9 G N 2.357 111.269 108.800 0.187 0.000 2.568 9 G HA2 -0.443 3.517 3.960 0.000 0.000 0.334 9 G HA3 -0.443 3.517 3.960 0.000 0.000 0.334 9 G C 1.298 176.213 174.900 0.025 0.000 1.348 9 G CA 0.721 45.875 45.100 0.089 0.000 0.949 9 G HN 0.851 nan 8.290 nan 0.000 0.532 10 N N 0.062 118.772 118.700 0.017 0.000 2.171 10 N HA -0.293 4.447 4.740 0.000 0.000 0.200 10 N C 1.762 177.255 175.510 -0.028 0.000 0.991 10 N CA 2.755 55.803 53.050 -0.004 0.000 0.906 10 N CB -0.388 38.098 38.487 -0.001 0.000 1.060 10 N HN 0.636 nan 8.380 nan 0.000 0.510 11 D N 0.062 120.442 120.400 -0.032 0.000 2.092 11 D HA -0.076 4.564 4.640 0.000 0.000 0.193 11 D C 1.755 177.970 176.300 -0.142 0.000 0.994 11 D CA 1.795 55.751 54.000 -0.074 0.000 0.828 11 D CB -0.538 40.224 40.800 -0.062 0.000 0.963 11 D HN 0.403 nan 8.370 nan 0.000 0.450 12 A N 0.158 122.878 122.820 -0.167 0.000 2.070 12 A HA -0.147 4.173 4.320 0.000 0.000 0.220 12 A C 2.278 179.778 177.584 -0.141 0.000 1.159 12 A CA 1.179 53.068 52.037 -0.247 0.000 0.656 12 A CB -0.337 18.529 19.000 -0.223 0.000 0.800 12 A HN 0.219 nan 8.150 nan 0.000 0.453 13 R N -0.635 119.817 120.500 -0.079 0.000 2.057 13 R HA -0.045 4.295 4.340 0.000 0.000 0.224 13 R C 2.173 178.451 176.300 -0.037 0.000 1.136 13 R CA 1.326 57.401 56.100 -0.042 0.000 0.968 13 R CB -0.712 29.575 30.300 -0.021 0.000 0.863 13 R HN 0.537 nan 8.270 nan 0.000 0.433 14 V N 0.279 120.168 119.914 -0.042 0.000 2.660 14 V HA -0.220 3.900 4.120 0.000 0.000 0.257 14 V C 1.833 177.909 176.094 -0.030 0.000 1.088 14 V CA 1.619 63.901 62.300 -0.031 0.000 1.106 14 V CB -0.474 31.331 31.823 -0.031 0.000 0.686 14 V HN 0.170 nan 8.190 nan 0.000 0.481 15 K N -0.167 120.202 120.400 -0.052 0.000 2.044 15 K HA 0.086 4.406 4.320 0.000 0.000 0.204 15 K C 2.249 178.856 176.600 0.013 0.000 1.049 15 K CA 1.742 58.013 56.287 -0.027 0.000 0.945 15 K CB -0.301 32.151 32.500 -0.079 0.000 0.724 15 K HN 0.501 nan 8.250 nan 0.000 0.440 16 M N 0.702 120.307 119.600 0.009 0.000 2.149 16 M HA -0.203 4.277 4.480 0.000 0.000 0.261 16 M C 2.260 178.571 176.300 0.018 0.000 1.064 16 M CA 1.180 56.496 55.300 0.027 0.000 1.102 16 M CB -0.371 32.242 32.600 0.021 0.000 1.369 16 M HN 0.068 nan 8.290 nan 0.000 0.408 17 L N 0.652 121.879 121.223 0.007 0.000 1.988 17 L HA -0.148 4.192 4.340 0.000 0.000 0.207 17 L C 2.364 179.238 176.870 0.008 0.000 1.071 17 L CA 1.910 56.753 54.840 0.006 0.000 0.744 17 L CB -0.682 41.378 42.059 0.001 0.000 0.893 17 L HN 0.142 nan 8.230 nan 0.000 0.433 18 R N -0.530 119.974 120.500 0.007 0.000 2.226 18 R HA -0.174 4.166 4.340 0.000 0.000 0.246 18 R C 2.020 178.328 176.300 0.014 0.000 1.161 18 R CA 1.065 57.171 56.100 0.009 0.000 0.997 18 R CB -0.793 29.513 30.300 0.010 0.000 0.870 18 R HN 0.657 nan 8.270 nan 0.000 0.465 19 G N -0.142 108.670 108.800 0.019 0.000 2.439 19 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 19 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 19 G C 1.236 176.144 174.900 0.013 0.000 1.199 19 G CA 0.290 45.402 45.100 0.021 0.000 0.807 19 G HN 0.230 nan 8.290 nan 0.000 0.537 20 V N 1.315 121.237 119.914 0.013 0.000 2.828 20 V HA -0.140 3.980 4.120 0.000 0.000 0.260 20 V C 2.214 178.311 176.094 0.006 0.000 1.101 20 V CA 2.045 64.351 62.300 0.009 0.000 1.123 20 V CB -0.507 31.322 31.823 0.010 0.000 0.704 20 V HN 0.278 nan 8.190 nan 0.000 0.493 21 N N -0.038 118.666 118.700 0.006 0.000 2.173 21 N HA -0.065 4.675 4.740 0.000 0.000 0.184 21 N C 1.794 177.306 175.510 0.003 0.000 1.025 21 N CA 1.659 54.712 53.050 0.004 0.000 0.852 21 N CB -0.367 38.122 38.487 0.004 0.000 0.998 21 N HN 0.419 nan 8.380 nan 0.000 0.427 22 V N 2.286 122.202 119.914 0.004 0.000 2.317 22 V HA -0.234 3.886 4.120 0.000 0.000 0.251 22 V C 2.427 178.521 176.094 -0.000 0.000 1.065 22 V CA 1.328 63.629 62.300 0.002 0.000 1.049 22 V CB -0.647 31.178 31.823 0.003 0.000 0.651 22 V HN 0.196 nan 8.190 nan 0.000 0.450 23 L N 0.925 122.148 121.223 -0.000 0.000 1.937 23 L HA -0.092 4.248 4.340 0.000 0.000 0.213 23 L C 2.537 179.406 176.870 -0.003 0.000 1.077 23 L CA 2.589 57.428 54.840 -0.003 0.000 0.758 23 L CB -1.396 40.661 42.059 -0.002 0.000 0.888 23 L HN 0.208 nan 8.230 nan 0.000 0.433 24 A N -0.572 122.248 122.820 -0.001 0.000 1.896 24 A HA -0.324 3.996 4.320 0.000 0.000 0.220 24 A C 2.031 179.614 177.584 -0.001 0.000 1.206 24 A CA 2.357 54.394 52.037 -0.000 0.000 0.647 24 A CB -1.312 17.689 19.000 0.002 0.000 0.828 24 A HN 0.705 nan 8.150 nan 0.000 0.455 25 D N -0.335 120.065 120.400 -0.001 0.000 2.182 25 D HA -0.075 4.565 4.640 0.000 0.000 0.201 25 D C 2.142 178.440 176.300 -0.002 0.000 0.986 25 D CA 1.503 55.502 54.000 -0.001 0.000 0.847 25 D CB -0.303 40.497 40.800 -0.001 0.000 0.942 25 D HN 0.509 nan 8.370 nan 0.000 0.467 26 A N 0.481 123.299 122.820 -0.003 0.000 1.874 26 A HA -0.049 4.271 4.320 0.000 0.000 0.214 26 A C 2.355 179.936 177.584 -0.006 0.000 1.189 26 A CA 0.693 52.728 52.037 -0.005 0.000 0.615 26 A CB -0.674 18.322 19.000 -0.006 0.000 0.830 26 A HN 0.158 nan 8.150 nan 0.000 0.443 27 V N 1.252 121.163 119.914 -0.006 0.000 2.667 27 V HA -0.194 3.926 4.120 0.000 0.000 0.252 27 V C 2.422 178.512 176.094 -0.005 0.000 1.065 27 V CA 2.470 64.766 62.300 -0.007 0.000 1.083 27 V CB -0.565 31.253 31.823 -0.008 0.000 0.692 27 V HN 0.810 nan 8.190 nan 0.000 0.468 28 K N 0.431 120.829 120.400 -0.003 0.000 2.305 28 K HA 0.002 4.322 4.320 0.000 0.000 0.199 28 K C 1.622 178.221 176.600 -0.002 0.000 1.047 28 K CA 1.445 57.730 56.287 -0.002 0.000 0.976 28 K CB -0.521 31.978 32.500 -0.000 0.000 0.765 28 K HN 0.466 nan 8.250 nan 0.000 0.474 29 V N 0.706 120.618 119.914 -0.003 0.000 3.440 29 V HA -0.053 4.067 4.120 0.000 0.000 0.274 29 V C 1.303 177.395 176.094 -0.003 0.000 1.207 29 V CA 1.403 63.701 62.300 -0.002 0.000 1.183 29 V CB -1.424 30.398 31.823 -0.003 0.000 0.837 29 V HN 0.522 nan 8.190 nan 0.000 0.532 30 T N -2.482 112.070 114.554 -0.004 0.000 3.215 30 T HA 0.447 4.797 4.350 0.000 0.000 0.271 30 T C -0.084 174.613 174.700 -0.004 0.000 1.012 30 T CA -0.350 61.747 62.100 -0.005 0.000 0.899 30 T CB 0.081 68.945 68.868 -0.006 0.000 1.089 30 T HN 0.312 nan 8.240 nan 0.000 0.552 31 L N 2.460 123.681 121.223 -0.003 0.000 2.292 31 L HA 0.691 5.031 4.340 0.000 0.000 0.284 31 L C 0.795 177.664 176.870 -0.001 0.000 1.065 31 L CA 1.248 56.087 54.840 -0.002 0.000 0.806 31 L CB 0.400 42.459 42.059 0.000 0.000 1.175 31 L HN 0.662 nan 8.230 nan 0.000 0.431 32 G N 4.580 113.378 108.800 -0.003 0.000 2.787 32 G HA2 -0.169 3.791 3.960 0.000 0.000 0.685 32 G HA3 -0.169 3.791 3.960 0.000 0.000 0.685 32 G C -1.701 173.193 174.900 -0.009 0.000 1.437 32 G CA -0.397 44.699 45.100 -0.005 0.000 0.872 32 G HN 0.605 nan 8.290 nan 0.000 0.566 33 P HA -0.182 nan 4.420 nan 0.000 0.218 33 P C 0.981 178.272 177.300 -0.014 0.000 1.150 33 P CA 1.846 64.934 63.100 -0.020 0.000 0.841 33 P CB 0.019 31.699 31.700 -0.033 0.000 0.784 34 K N 0.031 120.426 120.400 -0.008 0.000 2.500 34 K HA 0.234 4.554 4.320 0.000 0.000 0.206 34 K C 1.165 177.763 176.600 -0.002 0.000 1.034 34 K CA -0.231 56.054 56.287 -0.004 0.000 1.179 34 K CB 0.215 32.716 32.500 0.001 0.000 0.884 34 K HN 0.097 nan 8.250 nan 0.000 0.493 35 G N 1.584 110.382 108.800 -0.004 0.000 2.559 35 G HA2 -0.010 3.950 3.960 0.000 0.000 0.235 35 G HA3 -0.010 3.950 3.960 0.000 0.000 0.235 35 G C 0.161 175.059 174.900 -0.004 0.000 1.266 35 G CA -0.372 44.726 45.100 -0.003 0.000 0.847 35 G HN 0.124 nan 8.290 nan 0.000 0.583 36 R N 0.637 121.135 120.500 -0.003 0.000 2.553 36 R HA 0.270 4.610 4.340 0.000 0.000 0.263 36 R C 0.111 176.408 176.300 -0.004 0.000 1.066 36 R CA -0.908 55.190 56.100 -0.003 0.000 1.135 36 R CB 0.264 30.562 30.300 -0.003 0.000 1.148 36 R HN 0.646 nan 8.270 nan 0.000 0.558 37 N N -1.039 117.658 118.700 -0.004 0.000 2.493 37 N HA 0.426 5.166 4.740 0.000 0.000 0.275 37 N C -1.018 174.489 175.510 -0.005 0.000 1.186 37 N CA -0.501 52.546 53.050 -0.005 0.000 0.978 37 N CB 1.198 39.682 38.487 -0.005 0.000 1.184 37 N HN 0.092 nan 8.380 nan 0.000 0.487 38 V N 1.190 121.100 119.914 -0.006 0.000 2.569 38 V HA 0.279 4.399 4.120 0.000 0.000 0.301 38 V C -0.551 175.538 176.094 -0.007 0.000 1.044 38 V CA -0.893 61.403 62.300 -0.007 0.000 0.874 38 V CB 1.706 33.525 31.823 -0.007 0.000 1.002 38 V HN 0.332 nan 8.190 nan 0.000 0.424 39 V N 6.278 126.188 119.914 -0.008 0.000 2.432 39 V HA 0.384 4.505 4.120 0.000 0.000 0.271 39 V C -0.031 176.057 176.094 -0.010 0.000 1.046 39 V CA -0.249 62.046 62.300 -0.008 0.000 0.945 39 V CB 1.193 33.011 31.823 -0.009 0.000 0.992 39 V HN 0.644 nan 8.190 nan 0.000 0.471 40 L N 4.113 125.330 121.223 -0.009 0.000 2.301 40 L HA 0.441 4.781 4.340 0.000 0.000 0.278 40 L C -0.020 176.843 176.870 -0.011 0.000 1.022 40 L CA -0.578 54.256 54.840 -0.011 0.000 0.854 40 L CB 1.276 43.329 42.059 -0.010 0.000 1.226 40 L HN 0.573 nan 8.230 nan 0.000 0.429 41 D N 3.412 123.802 120.400 -0.016 0.000 2.443 41 D HA 0.019 4.659 4.640 0.000 0.000 0.239 41 D C -0.177 176.113 176.300 -0.016 0.000 1.136 41 D CA 0.495 54.483 54.000 -0.020 0.000 0.879 41 D CB 0.868 41.650 40.800 -0.031 0.000 1.195 41 D HN 0.372 nan 8.370 nan 0.000 0.443 42 K N 2.579 122.972 120.400 -0.012 0.000 2.616 42 K HA 0.215 4.535 4.320 0.000 0.000 0.241 42 K C 0.906 177.510 176.600 0.007 0.000 0.961 42 K CA -0.202 56.086 56.287 0.002 0.000 0.942 42 K CB 0.483 32.992 32.500 0.014 0.000 1.153 42 K HN 0.681 nan 8.250 nan 0.000 0.452 43 S N 3.224 118.921 115.700 -0.004 0.000 2.073 43 S HA -0.324 4.146 4.470 0.000 0.000 0.526 43 S C 0.392 174.961 174.600 -0.052 0.000 0.931 43 S CA 1.344 59.537 58.200 -0.013 0.000 3.292 43 S CB -1.031 62.208 63.200 0.066 0.000 2.301 43 S HN 0.510 nan 8.310 nan 0.000 0.562 44 F N 3.276 123.223 119.950 -0.004 0.000 2.449 44 F HA 0.694 5.221 4.527 -0.000 0.000 0.342 44 F C 1.001 176.799 175.800 -0.004 0.000 1.127 44 F CA 0.695 58.693 58.000 -0.004 0.000 0.975 44 F CB 1.577 40.575 39.000 -0.003 0.000 1.146 44 F HN 1.009 nan 8.300 nan 0.000 0.444 45 G N 1.801 110.735 108.800 0.224 0.000 2.278 45 G HA2 0.445 4.405 3.960 0.000 0.000 0.265 45 G HA3 0.445 4.405 3.960 0.000 0.000 0.265 45 G C -1.955 172.987 174.900 0.069 0.000 1.329 45 G CA -0.391 44.787 45.100 0.130 0.000 1.017 45 G HN 0.893 nan 8.290 nan 0.000 0.472 46 A N 0.437 123.284 122.820 0.045 0.000 2.312 46 A HA 0.891 5.211 4.320 0.000 0.000 0.326 46 A C -1.861 175.733 177.584 0.015 0.000 1.172 46 A CA -1.027 51.025 52.037 0.025 0.000 0.821 46 A CB 0.367 19.380 19.000 0.022 0.000 1.166 46 A HN 0.599 nan 8.150 nan 0.000 0.493 47 P HA 0.137 nan 4.420 nan 0.000 0.270 47 P C -0.256 177.045 177.300 0.002 0.000 1.216 47 P CA 0.405 63.504 63.100 -0.001 0.000 0.788 47 P CB 0.335 32.031 31.700 -0.006 0.000 0.883 48 T N 1.701 116.255 114.554 -0.001 0.000 2.779 48 T HA 0.540 4.890 4.350 0.000 0.000 0.280 48 T C 0.063 174.762 174.700 -0.003 0.000 0.987 48 T CA -0.320 61.780 62.100 -0.000 0.000 0.966 48 T CB 0.254 69.121 68.868 -0.001 0.000 0.933 48 T HN 0.164 nan 8.240 nan 0.000 0.442 49 I N 2.804 123.373 120.570 -0.002 0.000 2.330 49 I HA 0.470 4.640 4.170 0.000 0.000 0.289 49 I C 0.378 176.493 176.117 -0.004 0.000 1.001 49 I CA -0.425 60.873 61.300 -0.004 0.000 1.193 49 I CB 1.679 39.677 38.000 -0.003 0.000 1.345 49 I HN 0.497 nan 8.210 nan 0.000 0.461 50 T N 4.729 119.280 114.554 -0.005 0.000 2.896 50 T HA 0.411 4.761 4.350 0.000 0.000 0.297 50 T C 0.041 174.737 174.700 -0.007 0.000 1.108 50 T CA -0.529 61.568 62.100 -0.006 0.000 1.004 50 T CB 1.757 70.621 68.868 -0.007 0.000 1.159 50 T HN 0.624 nan 8.240 nan 0.000 0.499 51 K N 1.407 121.803 120.400 -0.007 0.000 2.506 51 K HA 0.192 4.512 4.320 0.000 0.000 0.204 51 K C -0.797 175.798 176.600 -0.008 0.000 1.045 51 K CA -0.174 56.108 56.287 -0.007 0.000 1.074 51 K CB 0.547 33.043 32.500 -0.007 0.000 0.842 51 K HN 0.457 nan 8.250 nan 0.000 0.514 52 D N 0.021 120.415 120.400 -0.009 0.000 2.428 52 D HA 0.119 4.759 4.640 0.000 0.000 0.221 52 D C 1.233 177.525 176.300 -0.013 0.000 1.123 52 D CA -0.136 53.857 54.000 -0.011 0.000 0.869 52 D CB 1.153 41.946 40.800 -0.012 0.000 1.032 52 D HN 0.208 nan 8.370 nan 0.000 0.506 53 G N 2.347 111.140 108.800 -0.013 0.000 2.479 53 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 53 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 53 G C 1.428 176.318 174.900 -0.017 0.000 1.115 53 G CA 0.874 45.965 45.100 -0.014 0.000 0.757 53 G HN 0.490 nan 8.290 nan 0.000 0.560 54 V N 0.809 120.711 119.914 -0.020 0.000 2.427 54 V HA -0.148 3.972 4.120 0.000 0.000 0.248 54 V C 2.923 179.003 176.094 -0.024 0.000 1.051 54 V CA 2.108 64.393 62.300 -0.025 0.000 1.048 54 V CB -0.500 31.305 31.823 -0.030 0.000 0.666 54 V HN 0.336 nan 8.190 nan 0.000 0.456 55 S N -0.102 115.586 115.700 -0.020 0.000 2.395 55 S HA -0.072 4.398 4.470 0.000 0.000 0.225 55 S C 2.040 176.629 174.600 -0.017 0.000 1.027 55 S CA 1.057 59.245 58.200 -0.018 0.000 0.965 55 S CB 0.007 63.197 63.200 -0.015 0.000 0.812 55 S HN 0.361 nan 8.310 nan 0.000 0.482 56 V N 2.100 122.005 119.914 -0.015 0.000 2.490 56 V HA -0.192 3.928 4.120 0.000 0.000 0.250 56 V C 2.564 178.649 176.094 -0.016 0.000 1.061 56 V CA 1.703 63.995 62.300 -0.014 0.000 1.064 56 V CB -1.022 30.794 31.823 -0.012 0.000 0.670 56 V HN 0.537 nan 8.190 nan 0.000 0.461 57 A N -0.229 122.580 122.820 -0.018 0.000 1.897 57 A HA -0.191 4.129 4.320 0.000 0.000 0.215 57 A C 2.377 179.948 177.584 -0.022 0.000 1.181 57 A CA 1.566 53.591 52.037 -0.020 0.000 0.620 57 A CB -0.559 18.428 19.000 -0.023 0.000 0.821 57 A HN 0.451 nan 8.150 nan 0.000 0.443 58 R N -0.328 120.157 120.500 -0.025 0.000 2.154 58 R HA -0.186 4.154 4.340 0.000 0.000 0.248 58 R C 1.465 177.750 176.300 -0.026 0.000 1.155 58 R CA 1.794 57.877 56.100 -0.028 0.000 0.979 58 R CB -0.091 30.191 30.300 -0.029 0.000 0.869 58 R HN 0.480 nan 8.270 nan 0.000 0.452 59 E N 0.099 120.286 120.200 -0.021 0.000 2.250 59 E HA 0.004 4.354 4.350 0.000 0.000 0.192 59 E C 0.550 177.140 176.600 -0.017 0.000 0.986 59 E CA 0.047 56.436 56.400 -0.019 0.000 0.849 59 E CB 0.146 29.836 29.700 -0.016 0.000 0.797 59 E HN 0.223 nan 8.360 nan 0.000 0.482 60 I N 1.875 122.435 120.570 -0.016 0.000 2.752 60 I HA -0.001 4.169 4.170 0.000 0.000 0.287 60 I C 0.526 176.635 176.117 -0.014 0.000 1.188 60 I CA 0.670 61.962 61.300 -0.014 0.000 1.427 60 I CB 0.018 38.011 38.000 -0.012 0.000 1.365 60 I HN 0.051 nan 8.210 nan 0.000 0.585 61 E N 6.241 126.433 120.200 -0.012 0.000 2.782 61 E HA 0.245 4.595 4.350 0.000 0.000 0.372 61 E C -1.601 174.993 176.600 -0.011 0.000 0.944 61 E CA -0.401 55.991 56.400 -0.013 0.000 0.749 61 E CB 0.799 30.489 29.700 -0.016 0.000 1.453 61 E HN 0.439 nan 8.360 nan 0.000 0.402 62 L N 2.791 124.010 121.223 -0.007 0.000 2.466 62 L HA 0.281 4.621 4.340 0.000 0.000 0.257 62 L C 1.772 178.639 176.870 -0.006 0.000 1.189 62 L CA -0.029 54.809 54.840 -0.003 0.000 0.813 62 L CB 0.568 42.631 42.059 0.006 0.000 1.118 62 L HN 0.696 nan 8.230 nan 0.000 0.471 63 E N 0.345 120.544 120.200 -0.003 0.000 2.051 63 E HA -0.156 4.194 4.350 0.000 0.000 0.189 63 E C 0.554 177.151 176.600 -0.005 0.000 0.979 63 E CA 0.239 56.635 56.400 -0.006 0.000 0.803 63 E CB 0.226 29.925 29.700 -0.003 0.000 0.761 63 E HN 0.653 nan 8.360 nan 0.000 0.451 64 D N 1.027 121.435 120.400 0.013 0.000 2.412 64 D HA -0.077 4.563 4.640 0.000 0.000 0.257 64 D C 0.705 177.008 176.300 0.005 0.000 1.217 64 D CA 0.022 54.041 54.000 0.032 0.000 0.897 64 D CB 0.821 41.667 40.800 0.078 0.000 1.132 64 D HN 0.083 nan 8.370 nan 0.000 0.493 65 K N 3.784 124.141 120.400 -0.073 0.000 2.144 65 K HA -0.221 4.099 4.320 0.000 0.000 0.209 65 K C 1.819 178.289 176.600 -0.218 0.000 1.047 65 K CA 1.353 57.523 56.287 -0.194 0.000 0.927 65 K CB -0.492 31.799 32.500 -0.347 0.000 0.716 65 K HN 0.463 nan 8.250 nan 0.000 0.454 66 F N 1.603 121.539 119.950 -0.023 0.000 2.074 66 F HA -0.031 4.496 4.527 0.000 0.000 0.290 66 F C 2.589 178.376 175.800 -0.022 0.000 1.118 66 F CA 0.990 58.974 58.000 -0.027 0.000 1.199 66 F CB -0.765 38.217 39.000 -0.029 0.000 1.012 66 F HN 0.054 nan 8.300 nan 0.000 0.472 67 E N 0.140 120.458 120.200 0.195 0.000 2.136 67 E HA -0.338 4.012 4.350 0.000 0.000 0.202 67 E C 1.892 178.527 176.600 0.058 0.000 1.019 67 E CA 1.715 58.173 56.400 0.096 0.000 0.819 67 E CB -0.454 29.286 29.700 0.068 0.000 0.739 67 E HN 0.321 nan 8.360 nan 0.000 0.458 68 N N 0.585 119.308 118.700 0.038 0.000 2.036 68 N HA -0.200 4.540 4.740 0.000 0.000 0.195 68 N C 1.790 177.306 175.510 0.010 0.000 1.037 68 N CA 1.739 54.795 53.050 0.010 0.000 0.855 68 N CB -0.106 38.373 38.487 -0.014 0.000 1.033 68 N HN 0.075 nan 8.380 nan 0.000 0.423 69 M N -0.558 119.049 119.600 0.012 0.000 2.108 69 M HA -0.124 4.356 4.480 0.000 0.000 0.257 69 M C 2.224 178.539 176.300 0.026 0.000 1.071 69 M CA 1.921 57.229 55.300 0.014 0.000 1.093 69 M CB -0.793 31.824 32.600 0.028 0.000 1.345 69 M HN 0.381 nan 8.290 nan 0.000 0.403 70 G N -0.268 108.557 108.800 0.043 0.000 2.440 70 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 70 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 70 G C 1.566 176.477 174.900 0.019 0.000 1.154 70 G CA 0.976 46.095 45.100 0.033 0.000 0.767 70 G HN 0.577 nan 8.290 nan 0.000 0.552 71 A N -0.650 122.180 122.820 0.015 0.000 2.119 71 A HA 0.125 4.445 4.320 0.000 0.000 0.216 71 A C 2.285 179.869 177.584 -0.001 0.000 1.152 71 A CA 1.197 53.237 52.037 0.006 0.000 0.708 71 A CB -0.088 18.915 19.000 0.005 0.000 0.805 71 A HN 0.305 nan 8.150 nan 0.000 0.460 72 Q N -0.968 118.831 119.800 -0.001 0.000 2.331 72 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 72 Q C 1.902 177.897 176.000 -0.008 0.000 0.944 72 Q CA 0.764 56.562 55.803 -0.008 0.000 0.892 72 Q CB -0.127 28.604 28.738 -0.011 0.000 0.983 72 Q HN 0.754 nan 8.270 nan 0.000 0.482 73 M N -0.128 119.471 119.600 -0.000 0.000 2.134 73 M HA -0.095 4.385 4.480 0.000 0.000 0.262 73 M C 2.146 178.445 176.300 -0.001 0.000 1.076 73 M CA 1.122 56.423 55.300 0.002 0.000 1.143 73 M CB -0.225 32.382 32.600 0.011 0.000 1.346 73 M HN 0.085 nan 8.290 nan 0.000 0.421 74 V N -0.830 119.085 119.914 0.002 0.000 3.241 74 V HA -0.160 3.960 4.120 0.000 0.000 0.269 74 V C 1.781 177.867 176.094 -0.013 0.000 1.151 74 V CA 1.693 63.994 62.300 0.002 0.000 1.158 74 V CB -0.775 31.052 31.823 0.007 0.000 0.764 74 V HN 0.447 nan 8.190 nan 0.000 0.508 75 K N 0.126 120.515 120.400 -0.018 0.000 2.166 75 K HA -0.038 4.282 4.320 0.000 0.000 0.201 75 K C 2.213 178.786 176.600 -0.046 0.000 1.052 75 K CA 0.970 57.240 56.287 -0.029 0.000 0.969 75 K CB -0.101 32.385 32.500 -0.024 0.000 0.761 75 K HN 0.692 nan 8.250 nan 0.000 0.459 76 E N 0.724 120.899 120.200 -0.042 0.000 2.017 76 E HA -0.186 4.164 4.350 0.000 0.000 0.193 76 E C 1.968 178.511 176.600 -0.095 0.000 0.997 76 E CA 1.900 58.266 56.400 -0.056 0.000 0.804 76 E CB -0.084 29.594 29.700 -0.037 0.000 0.757 76 E HN 0.199 nan 8.360 nan 0.000 0.448 77 V N -0.081 119.781 119.914 -0.087 0.000 2.237 77 V HA -0.137 3.983 4.120 0.000 0.000 0.245 77 V C 2.461 178.418 176.094 -0.229 0.000 1.046 77 V CA 2.189 64.398 62.300 -0.152 0.000 1.007 77 V CB -1.331 30.477 31.823 -0.025 0.000 0.638 77 V HN 0.336 nan 8.190 nan 0.000 0.445 78 A N 0.130 122.884 122.820 -0.110 0.000 2.093 78 A HA -0.250 4.070 4.320 0.000 0.000 0.222 78 A C 2.561 180.063 177.584 -0.137 0.000 1.162 78 A CA 2.625 54.608 52.037 -0.090 0.000 0.655 78 A CB -1.086 17.891 19.000 -0.039 0.000 0.805 78 A HN 0.848 nan 8.150 nan 0.000 0.461 79 S N -0.273 115.333 115.700 -0.157 0.000 2.345 79 S HA -0.158 4.312 4.470 0.000 0.000 0.219 79 S C 1.913 176.383 174.600 -0.217 0.000 1.031 79 S CA 1.466 59.578 58.200 -0.147 0.000 0.984 79 S CB -0.343 62.789 63.200 -0.114 0.000 0.874 79 S HN 0.623 nan 8.310 nan 0.000 0.451 80 K N 1.081 121.271 120.400 -0.350 0.000 2.293 80 K HA -0.126 4.194 4.320 0.000 0.000 0.204 80 K C 2.155 178.474 176.600 -0.468 0.000 1.045 80 K CA 1.118 57.114 56.287 -0.485 0.000 0.933 80 K CB -0.369 31.630 32.500 -0.836 0.000 0.736 80 K HN 0.494 nan 8.250 nan 0.000 0.463 81 A N 1.580 124.169 122.820 -0.385 0.000 1.854 81 A HA -0.163 4.157 4.320 0.000 0.000 0.214 81 A C 1.931 179.491 177.584 -0.041 0.000 1.192 81 A CA 1.541 53.533 52.037 -0.075 0.000 0.611 81 A CB -0.560 18.454 19.000 0.023 0.000 0.832 81 A HN 0.270 nan 8.150 nan 0.000 0.442 82 N N 0.270 118.923 118.700 -0.078 0.000 2.272 82 N HA -0.134 4.606 4.740 0.000 0.000 0.185 82 N C 0.802 176.257 175.510 -0.090 0.000 1.014 82 N CA 1.548 54.553 53.050 -0.075 0.000 0.870 82 N CB -0.125 38.314 38.487 -0.080 0.000 0.975 82 N HN 0.426 nan 8.380 nan 0.000 0.433 83 D N -1.159 119.189 120.400 -0.087 0.000 2.348 83 D HA 0.091 4.731 4.640 0.000 0.000 0.211 83 D C 1.361 177.644 176.300 -0.028 0.000 0.998 83 D CA 0.416 54.373 54.000 -0.072 0.000 0.873 83 D CB 0.144 40.900 40.800 -0.074 0.000 0.925 83 D HN 0.371 nan 8.370 nan 0.000 0.524 84 A N 0.589 123.412 122.820 0.006 0.000 1.924 84 A HA 0.357 4.677 4.320 0.000 0.000 0.211 84 A C 1.934 179.549 177.584 0.052 0.000 1.198 84 A CA 1.169 53.242 52.037 0.060 0.000 0.657 84 A CB 0.196 19.284 19.000 0.145 0.000 0.852 84 A HN 0.167 nan 8.150 nan 0.000 0.454 85 A N -2.362 120.478 122.820 0.033 0.000 2.508 85 A HA 0.479 4.799 4.320 0.000 0.000 0.250 85 A C 1.406 178.985 177.584 -0.007 0.000 1.208 85 A CA 0.981 53.039 52.037 0.035 0.000 0.960 85 A CB -0.243 18.782 19.000 0.042 0.000 1.099 85 A HN 1.871 nan 8.150 nan 0.000 0.542 86 G N -0.487 108.262 108.800 -0.086 0.000 2.160 86 G HA2 -0.110 3.850 3.960 0.000 0.000 0.244 86 G HA3 -0.110 3.850 3.960 0.000 0.000 0.244 86 G C -0.275 174.564 174.900 -0.101 0.000 1.022 86 G CA 0.759 45.744 45.100 -0.191 0.000 0.741 86 G HN 0.975 nan 8.290 nan 0.000 0.508 87 D N -3.314 117.053 120.400 -0.056 0.000 2.993 87 D HA 0.545 5.185 4.640 0.000 0.000 0.284 87 D C 0.707 177.001 176.300 -0.011 0.000 1.172 87 D CA 1.124 55.105 54.000 -0.032 0.000 0.729 87 D CB -0.309 40.480 40.800 -0.018 0.000 1.270 87 D HN 1.516 nan 8.370 nan 0.000 0.436 88 G N -0.277 108.520 108.800 -0.005 0.000 2.131 88 G HA2 -0.225 3.735 3.960 0.000 0.000 0.201 88 G HA3 -0.225 3.735 3.960 0.000 0.000 0.201 88 G C 0.794 175.697 174.900 0.006 0.000 1.000 88 G CA 0.706 45.812 45.100 0.010 0.000 0.680 88 G HN 0.491 nan 8.290 nan 0.000 0.514 89 T N 0.434 114.981 114.554 -0.012 0.000 2.781 89 T HA -0.017 4.333 4.350 0.000 0.000 0.252 89 T C 2.563 177.257 174.700 -0.011 0.000 1.039 89 T CA 2.061 64.148 62.100 -0.020 0.000 1.147 89 T CB -0.426 68.421 68.868 -0.035 0.000 0.865 89 T HN 0.339 nan 8.240 nan 0.000 0.423 90 T N 2.239 116.787 114.554 -0.010 0.000 2.778 90 T HA -0.129 4.221 4.350 0.000 0.000 0.269 90 T C 2.136 176.837 174.700 0.001 0.000 1.050 90 T CA 1.650 63.746 62.100 -0.006 0.000 1.137 90 T CB -0.643 68.221 68.868 -0.007 0.000 0.860 90 T HN 0.422 nan 8.240 nan 0.000 0.468 91 T N 1.947 116.504 114.554 0.006 0.000 2.732 91 T HA 0.064 4.414 4.350 0.000 0.000 0.261 91 T C 2.502 177.214 174.700 0.020 0.000 1.040 91 T CA 1.017 63.125 62.100 0.013 0.000 1.145 91 T CB -0.643 68.235 68.868 0.017 0.000 0.866 91 T HN 0.428 nan 8.240 nan 0.000 0.427 92 A N 1.579 124.416 122.820 0.028 0.000 1.948 92 A HA -0.168 4.152 4.320 0.000 0.000 0.220 92 A C 2.518 180.119 177.584 0.029 0.000 1.177 92 A CA 2.219 54.281 52.037 0.042 0.000 0.636 92 A CB -1.359 17.675 19.000 0.058 0.000 0.815 92 A HN 0.510 nan 8.150 nan 0.000 0.449 93 T N -0.874 113.689 114.554 0.014 0.000 2.701 93 T HA -0.131 4.219 4.350 0.000 0.000 0.263 93 T C 1.844 176.550 174.700 0.010 0.000 1.040 93 T CA 1.470 63.575 62.100 0.009 0.000 1.147 93 T CB -0.717 68.151 68.868 -0.000 0.000 0.865 93 T HN 0.254 nan 8.240 nan 0.000 0.426 94 V N 1.091 121.010 119.914 0.009 0.000 2.720 94 V HA -0.033 4.087 4.120 0.000 0.000 0.256 94 V C 2.068 178.169 176.094 0.011 0.000 1.082 94 V CA 1.308 63.612 62.300 0.008 0.000 1.101 94 V CB -0.599 31.228 31.823 0.006 0.000 0.693 94 V HN 0.457 nan 8.190 nan 0.000 0.479 95 L N -0.428 120.805 121.223 0.016 0.000 2.095 95 L HA 0.030 4.370 4.340 0.000 0.000 0.204 95 L C 2.747 179.628 176.870 0.019 0.000 1.080 95 L CA 1.392 56.243 54.840 0.018 0.000 0.759 95 L CB -0.708 41.366 42.059 0.025 0.000 0.914 95 L HN 0.415 nan 8.230 nan 0.000 0.439 96 A N -0.512 122.321 122.820 0.022 0.000 1.877 96 A HA -0.295 4.025 4.320 0.000 0.000 0.216 96 A C 2.197 179.790 177.584 0.016 0.000 1.186 96 A CA 1.842 53.892 52.037 0.022 0.000 0.620 96 A CB -0.639 18.376 19.000 0.025 0.000 0.822 96 A HN 0.491 nan 8.150 nan 0.000 0.443 97 Q N -0.456 119.352 119.800 0.012 0.000 2.112 97 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 97 Q C 2.175 178.180 176.000 0.009 0.000 0.987 97 Q CA 1.935 57.743 55.803 0.009 0.000 0.858 97 Q CB -0.358 28.384 28.738 0.007 0.000 0.905 97 Q HN 0.612 nan 8.270 nan 0.000 0.420 98 A N 0.780 123.605 122.820 0.009 0.000 1.873 98 A HA -0.155 4.165 4.320 0.000 0.000 0.215 98 A C 2.011 179.600 177.584 0.008 0.000 1.186 98 A CA 1.375 53.417 52.037 0.008 0.000 0.616 98 A CB -0.657 18.347 19.000 0.008 0.000 0.823 98 A HN 0.482 nan 8.150 nan 0.000 0.442 99 I N -0.194 120.382 120.570 0.011 0.000 2.113 99 I HA -0.276 3.894 4.170 0.000 0.000 0.238 99 I C 2.385 178.508 176.117 0.010 0.000 1.070 99 I CA 1.554 62.861 61.300 0.011 0.000 1.332 99 I CB -0.499 37.509 38.000 0.013 0.000 1.044 99 I HN 0.305 nan 8.210 nan 0.000 0.402 100 I N 0.468 121.045 120.570 0.011 0.000 2.151 100 I HA -0.327 3.843 4.170 0.000 0.000 0.243 100 I C 2.611 178.732 176.117 0.007 0.000 1.080 100 I CA 1.711 63.017 61.300 0.009 0.000 1.339 100 I CB -0.794 37.212 38.000 0.010 0.000 1.039 100 I HN 0.306 nan 8.210 nan 0.000 0.409 101 T N 0.397 114.954 114.554 0.006 0.000 2.580 101 T HA -0.193 4.157 4.350 0.000 0.000 0.265 101 T C 1.814 176.516 174.700 0.004 0.000 1.063 101 T CA 1.510 63.613 62.100 0.004 0.000 1.170 101 T CB -0.246 68.624 68.868 0.004 0.000 0.863 101 T HN 0.296 nan 8.240 nan 0.000 0.418 102 E N 0.628 120.830 120.200 0.004 0.000 2.153 102 E HA -0.037 4.313 4.350 0.000 0.000 0.194 102 E C 2.443 179.046 176.600 0.004 0.000 0.988 102 E CA 0.992 57.394 56.400 0.004 0.000 0.811 102 E CB -0.895 28.807 29.700 0.004 0.000 0.746 102 E HN 0.593 nan 8.360 nan 0.000 0.466 103 G N 1.330 110.133 108.800 0.005 0.000 2.433 103 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 103 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 103 G C 1.711 176.613 174.900 0.004 0.000 1.186 103 G CA 0.611 45.714 45.100 0.005 0.000 0.779 103 G HN 0.215 nan 8.290 nan 0.000 0.543 104 L N -0.096 121.129 121.223 0.004 0.000 2.141 104 L HA -0.020 4.320 4.340 0.000 0.000 0.209 104 L C 2.928 179.799 176.870 0.001 0.000 1.094 104 L CA 0.999 55.840 54.840 0.002 0.000 0.763 104 L CB -0.304 41.755 42.059 0.001 0.000 0.908 104 L HN 0.190 nan 8.230 nan 0.000 0.437 105 K N 0.347 120.748 120.400 0.001 0.000 2.026 105 K HA -0.147 4.173 4.320 0.000 0.000 0.208 105 K C 2.310 178.911 176.600 0.001 0.000 1.048 105 K CA 1.399 57.687 56.287 0.001 0.000 0.929 105 K CB -0.285 32.215 32.500 0.001 0.000 0.713 105 K HN 0.267 nan 8.250 nan 0.000 0.439 106 A N 1.078 123.900 122.820 0.002 0.000 1.908 106 A HA -0.160 4.160 4.320 0.000 0.000 0.218 106 A C 2.374 179.959 177.584 0.002 0.000 1.181 106 A CA 1.717 53.755 52.037 0.002 0.000 0.627 106 A CB -0.751 18.251 19.000 0.003 0.000 0.818 106 A HN 0.086 nan 8.150 nan 0.000 0.445 107 V N -0.274 119.641 119.914 0.003 0.000 2.270 107 V HA -0.219 3.901 4.120 0.000 0.000 0.245 107 V C 3.055 179.150 176.094 0.002 0.000 1.043 107 V CA 1.968 64.270 62.300 0.004 0.000 1.014 107 V CB -1.405 30.421 31.823 0.005 0.000 0.645 107 V HN 0.608 nan 8.190 nan 0.000 0.447 108 A N 0.175 122.996 122.820 0.001 0.000 1.978 108 A HA -0.089 4.231 4.320 0.000 0.000 0.220 108 A C 2.251 179.835 177.584 -0.000 0.000 1.170 108 A CA 1.837 53.874 52.037 0.000 0.000 0.636 108 A CB -0.743 18.256 19.000 -0.001 0.000 0.810 108 A HN 0.636 nan 8.150 nan 0.000 0.448 109 A N -1.933 120.887 122.820 0.000 0.000 2.248 109 A HA 0.355 4.675 4.320 0.000 0.000 0.210 109 A C 1.889 179.473 177.584 0.000 0.000 1.174 109 A CA 1.411 53.448 52.037 0.000 0.000 0.750 109 A CB -0.975 18.025 19.000 0.000 0.000 0.780 109 A HN 1.876 nan 8.150 nan 0.000 0.478 110 G N -2.189 106.612 108.800 0.001 0.000 2.232 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 110 G C 0.338 175.239 174.900 0.002 0.000 0.996 110 G CA 0.145 45.246 45.100 0.001 0.000 0.626 110 G HN 0.380 nan 8.290 nan 0.000 0.509 111 M N 0.986 120.587 119.600 0.002 0.000 2.207 111 M HA 0.200 4.680 4.480 0.000 0.000 0.311 111 M C 0.853 177.156 176.300 0.004 0.000 1.127 111 M CA -0.217 55.084 55.300 0.002 0.000 1.181 111 M CB 0.202 32.804 32.600 0.003 0.000 1.409 111 M HN 0.288 nan 8.290 nan 0.000 0.461 112 N N 1.661 120.363 118.700 0.004 0.000 2.497 112 N HA 0.125 4.865 4.740 0.000 0.000 0.271 112 N C -2.301 173.213 175.510 0.006 0.000 1.142 112 N CA -1.323 51.730 53.050 0.005 0.000 0.965 112 N CB 1.360 39.850 38.487 0.004 0.000 1.077 112 N HN 0.232 nan 8.380 nan 0.000 0.462 113 P HA -0.008 nan 4.420 nan 0.000 0.213 113 P C 1.713 179.018 177.300 0.009 0.000 1.170 113 P CA 1.050 64.155 63.100 0.009 0.000 0.889 113 P CB 0.160 31.867 31.700 0.011 0.000 0.782 114 M N -0.373 119.232 119.600 0.009 0.000 2.419 114 M HA -0.178 4.302 4.480 0.000 0.000 0.260 114 M C 1.090 177.394 176.300 0.006 0.000 1.073 114 M CA 1.583 56.888 55.300 0.008 0.000 1.056 114 M CB -1.455 31.150 32.600 0.009 0.000 1.394 114 M HN 0.041 nan 8.290 nan 0.000 0.444 115 D N -0.449 119.955 120.400 0.006 0.000 2.269 115 D HA 0.074 4.714 4.640 0.000 0.000 0.220 115 D C 2.209 178.511 176.300 0.004 0.000 0.962 115 D CA 0.506 54.508 54.000 0.004 0.000 0.884 115 D CB 0.057 40.859 40.800 0.004 0.000 1.023 115 D HN 0.299 nan 8.370 nan 0.000 0.484 116 L N 1.304 122.530 121.223 0.005 0.000 2.089 116 L HA -0.225 4.115 4.340 0.000 0.000 0.213 116 L C 2.549 179.421 176.870 0.005 0.000 1.079 116 L CA 1.279 56.122 54.840 0.005 0.000 0.758 116 L CB -0.332 41.730 42.059 0.005 0.000 0.891 116 L HN 0.021 nan 8.230 nan 0.000 0.433 117 K N 0.455 120.859 120.400 0.006 0.000 2.001 117 K HA -0.233 4.087 4.320 0.000 0.000 0.208 117 K C 2.326 178.929 176.600 0.004 0.000 1.048 117 K CA 1.474 57.764 56.287 0.006 0.000 0.932 117 K CB -0.076 32.429 32.500 0.007 0.000 0.715 117 K HN 0.077 nan 8.250 nan 0.000 0.437 118 R N -0.246 120.256 120.500 0.003 0.000 2.127 118 R HA -0.100 4.240 4.340 0.000 0.000 0.238 118 R C 2.243 178.543 176.300 0.001 0.000 1.134 118 R CA 1.622 57.723 56.100 0.001 0.000 0.975 118 R CB -0.458 29.843 30.300 0.002 0.000 0.865 118 R HN 0.441 nan 8.270 nan 0.000 0.447 119 G N 0.175 108.976 108.800 0.002 0.000 2.422 119 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 119 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 119 G C 1.370 176.270 174.900 0.001 0.000 1.140 119 G CA 0.515 45.616 45.100 0.001 0.000 0.775 119 G HN 0.247 nan 8.290 nan 0.000 0.545 120 I N 0.653 121.224 120.570 0.002 0.000 2.277 120 I HA -0.055 4.115 4.170 0.000 0.000 0.243 120 I C 2.046 178.162 176.117 -0.002 0.000 1.094 120 I CA 0.793 62.094 61.300 0.001 0.000 1.393 120 I CB -0.108 37.894 38.000 0.004 0.000 1.078 120 I HN 0.011 nan 8.210 nan 0.000 0.417 121 D N 1.001 121.399 120.400 -0.003 0.000 2.221 121 D HA -0.216 4.424 4.640 0.000 0.000 0.204 121 D C 2.004 178.299 176.300 -0.008 0.000 0.982 121 D CA 1.193 55.189 54.000 -0.007 0.000 0.857 121 D CB -0.065 40.731 40.800 -0.007 0.000 0.934 121 D HN 0.313 nan 8.370 nan 0.000 0.475 122 K N 0.698 121.095 120.400 -0.005 0.000 2.007 122 K HA 0.013 4.333 4.320 0.000 0.000 0.206 122 K C 1.989 178.586 176.600 -0.004 0.000 1.047 122 K CA 1.019 57.303 56.287 -0.005 0.000 0.937 122 K CB -0.035 32.464 32.500 -0.002 0.000 0.718 122 K HN -0.038 nan 8.250 nan 0.000 0.438 123 A N 0.504 123.322 122.820 -0.002 0.000 2.186 123 A HA -0.075 4.245 4.320 0.000 0.000 0.219 123 A C 1.934 179.516 177.584 -0.003 0.000 1.159 123 A CA 1.356 53.392 52.037 -0.001 0.000 0.680 123 A CB -0.260 18.740 19.000 0.001 0.000 0.787 123 A HN 0.209 nan 8.150 nan 0.000 0.467 124 V N -2.075 117.835 119.914 -0.007 0.000 2.581 124 V HA -0.097 4.023 4.120 0.000 0.000 0.240 124 V C 2.536 178.621 176.094 -0.015 0.000 1.054 124 V CA 1.851 64.144 62.300 -0.011 0.000 1.076 124 V CB -0.798 31.015 31.823 -0.017 0.000 0.748 124 V HN 0.489 nan 8.190 nan 0.000 0.474 125 T N 0.841 115.385 114.554 -0.016 0.000 2.685 125 T HA -0.278 4.072 4.350 0.000 0.000 0.268 125 T C 1.916 176.609 174.700 -0.012 0.000 1.034 125 T CA 2.086 64.176 62.100 -0.017 0.000 1.149 125 T CB -0.330 68.530 68.868 -0.014 0.000 0.860 125 T HN 0.560 nan 8.240 nan 0.000 0.449 126 A N 1.352 124.167 122.820 -0.008 0.000 1.825 126 A HA 0.264 4.584 4.320 0.000 0.000 0.214 126 A C 2.703 180.285 177.584 -0.003 0.000 1.206 126 A CA 1.854 53.888 52.037 -0.004 0.000 0.609 126 A CB -1.486 17.513 19.000 -0.002 0.000 0.851 126 A HN 0.498 nan 8.150 nan 0.000 0.445 127 A N -0.579 122.240 122.820 -0.002 0.000 1.929 127 A HA -0.210 4.110 4.320 0.000 0.000 0.221 127 A C 2.240 179.823 177.584 -0.002 0.000 1.211 127 A CA 2.467 54.504 52.037 0.000 0.000 0.657 127 A CB -1.393 17.607 19.000 0.001 0.000 0.827 127 A HN 0.592 nan 8.150 nan 0.000 0.462 128 V N -0.009 119.901 119.914 -0.008 0.000 2.324 128 V HA -0.263 3.857 4.120 0.000 0.000 0.250 128 V C 2.635 178.725 176.094 -0.006 0.000 1.060 128 V CA 2.352 64.646 62.300 -0.010 0.000 1.042 128 V CB -0.679 31.131 31.823 -0.020 0.000 0.650 128 V HN 0.574 nan 8.190 nan 0.000 0.450 129 E N -0.177 120.020 120.200 -0.005 0.000 2.028 129 E HA -0.182 4.168 4.350 0.000 0.000 0.190 129 E C 2.127 178.729 176.600 0.002 0.000 0.984 129 E CA 0.881 57.281 56.400 -0.001 0.000 0.800 129 E CB -0.317 29.381 29.700 -0.002 0.000 0.758 129 E HN 0.542 nan 8.360 nan 0.000 0.448 130 E N 0.336 120.538 120.200 0.004 0.000 2.515 130 E HA -0.076 4.274 4.350 0.000 0.000 0.201 130 E C 1.393 177.998 176.600 0.010 0.000 1.071 130 E CA 0.057 56.462 56.400 0.007 0.000 0.880 130 E CB -0.043 29.662 29.700 0.008 0.000 0.828 130 E HN 0.033 nan 8.360 nan 0.000 0.540 131 L N -0.615 120.612 121.223 0.008 0.000 2.537 131 L HA 0.189 4.529 4.340 0.000 0.000 0.224 131 L C 1.364 178.240 176.870 0.010 0.000 1.065 131 L CA 0.787 55.633 54.840 0.010 0.000 0.860 131 L CB 0.241 42.305 42.059 0.007 0.000 1.086 131 L HN -0.129 nan 8.230 nan 0.000 0.482 132 K N -0.486 119.919 120.400 0.007 0.000 2.366 132 K HA 0.103 4.423 4.320 0.000 0.000 0.198 132 K C 1.886 178.491 176.600 0.009 0.000 1.044 132 K CA 0.836 57.128 56.287 0.007 0.000 0.973 132 K CB -0.006 32.497 32.500 0.004 0.000 0.767 132 K HN 0.360 nan 8.250 nan 0.000 0.475 133 A N 1.087 123.913 122.820 0.010 0.000 1.970 133 A HA -0.014 4.306 4.320 0.000 0.000 0.216 133 A C 1.939 179.531 177.584 0.015 0.000 1.170 133 A CA 0.678 52.722 52.037 0.011 0.000 0.645 133 A CB -0.260 18.746 19.000 0.011 0.000 0.816 133 A HN 0.219 nan 8.150 nan 0.000 0.447 134 L N -0.210 121.023 121.223 0.017 0.000 2.313 134 L HA 0.028 4.368 4.340 0.000 0.000 0.214 134 L C 1.441 178.323 176.870 0.020 0.000 1.119 134 L CA 0.336 55.189 54.840 0.021 0.000 0.809 134 L CB -0.091 41.982 42.059 0.024 0.000 0.933 134 L HN 0.420 nan 8.230 nan 0.000 0.449 135 S N -0.494 115.216 115.700 0.017 0.000 2.558 135 S HA 0.013 4.483 4.470 0.000 0.000 0.287 135 S C -0.048 174.562 174.600 0.016 0.000 1.321 135 S CA -0.340 57.869 58.200 0.015 0.000 1.048 135 S CB 0.786 63.993 63.200 0.013 0.000 0.844 135 S HN 0.045 nan 8.310 nan 0.000 0.512 136 V N 7.664 127.587 119.914 0.015 0.000 2.276 136 V HA 0.318 4.438 4.120 0.000 0.000 0.268 136 V C -2.073 174.028 176.094 0.013 0.000 1.032 136 V CA -1.552 60.757 62.300 0.015 0.000 0.810 136 V CB 0.372 32.204 31.823 0.016 0.000 1.060 136 V HN 0.807 nan 8.190 nan 0.000 0.446 137 P HA 0.008 nan 4.420 nan 0.000 0.269 137 P C -0.391 176.915 177.300 0.010 0.000 1.185 137 P CA 0.259 63.365 63.100 0.010 0.000 0.769 137 P CB 0.182 31.888 31.700 0.009 0.000 0.809 138 C N -0.199 119.106 119.300 0.009 0.000 2.887 138 C HA 0.552 5.012 4.460 0.000 0.000 0.379 138 C C 0.684 175.678 174.990 0.006 0.000 1.064 138 C CA -0.247 58.775 59.018 0.008 0.000 1.282 138 C CB 0.289 28.034 27.740 0.008 0.000 1.749 138 C HN 0.463 nan 8.230 nan 0.000 0.489 139 S N 1.027 116.731 115.700 0.005 0.000 2.575 139 S HA 0.137 4.607 4.470 0.000 0.000 0.230 139 S C 0.337 174.939 174.600 0.003 0.000 1.062 139 S CA 0.223 58.425 58.200 0.004 0.000 0.913 139 S CB 0.019 63.222 63.200 0.005 0.000 0.837 139 S HN 0.981 nan 8.310 nan 0.000 0.487 140 D N 2.284 122.686 120.400 0.003 0.000 2.350 140 D HA 0.079 4.719 4.640 0.000 0.000 0.249 140 D C 0.752 177.053 176.300 0.002 0.000 1.119 140 D CA 0.001 54.002 54.000 0.002 0.000 0.886 140 D CB 1.091 41.893 40.800 0.003 0.000 1.195 140 D HN 0.156 nan 8.370 nan 0.000 0.437 141 S N 1.183 116.883 115.700 0.001 0.000 2.626 141 S HA -0.183 4.287 4.470 0.000 0.000 0.245 141 S C 1.300 175.900 174.600 -0.000 0.000 0.973 141 S CA 0.247 58.447 58.200 -0.000 0.000 0.959 141 S CB -0.180 63.019 63.200 -0.001 0.000 0.762 141 S HN 0.489 nan 8.310 nan 0.000 0.539 142 K N 1.161 121.562 120.400 0.001 0.000 2.262 142 K HA 0.296 4.616 4.320 0.000 0.000 0.200 142 K C 1.820 178.421 176.600 0.002 0.000 1.049 142 K CA 0.959 57.246 56.287 0.001 0.000 0.979 142 K CB -0.287 32.214 32.500 0.002 0.000 0.773 142 K HN 0.447 nan 8.250 nan 0.000 0.474 143 A N 0.894 123.716 122.820 0.002 0.000 1.942 143 A HA 0.136 4.456 4.320 0.000 0.000 0.209 143 A C 2.057 179.642 177.584 0.003 0.000 1.214 143 A CA 0.148 52.188 52.037 0.003 0.000 0.686 143 A CB -0.307 18.696 19.000 0.005 0.000 0.871 143 A HN 0.194 nan 8.150 nan 0.000 0.460 144 I N 0.382 120.954 120.570 0.002 0.000 2.300 144 I HA -0.363 3.807 4.170 0.000 0.000 0.252 144 I C 2.708 178.825 176.117 0.000 0.000 1.119 144 I CA 1.286 62.587 61.300 0.001 0.000 1.384 144 I CB -0.177 37.823 38.000 -0.001 0.000 1.062 144 I HN 0.395 nan 8.210 nan 0.000 0.426 145 A N -0.421 122.399 122.820 -0.000 0.000 1.975 145 A HA -0.168 4.152 4.320 0.000 0.000 0.215 145 A C 2.244 179.828 177.584 0.000 0.000 1.170 145 A CA 0.902 52.939 52.037 -0.001 0.000 0.656 145 A CB -0.306 18.693 19.000 -0.001 0.000 0.821 145 A HN 0.472 nan 8.150 nan 0.000 0.449 146 Q N -0.465 119.335 119.800 0.001 0.000 2.398 146 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 146 Q C 1.426 177.428 176.000 0.002 0.000 0.932 146 Q CA 0.877 56.681 55.803 0.001 0.000 0.916 146 Q CB 0.086 28.825 28.738 0.002 0.000 1.024 146 Q HN 0.374 nan 8.270 nan 0.000 0.504 147 V N -0.344 119.573 119.914 0.004 0.000 2.379 147 V HA -0.060 4.060 4.120 0.000 0.000 0.243 147 V C 2.193 178.291 176.094 0.006 0.000 1.035 147 V CA 1.728 64.031 62.300 0.005 0.000 1.035 147 V CB -0.766 31.061 31.823 0.007 0.000 0.673 147 V HN 0.569 nan 8.190 nan 0.000 0.457 148 G N -0.138 108.665 108.800 0.005 0.000 2.440 148 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 148 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 148 G C 1.689 176.591 174.900 0.004 0.000 1.154 148 G CA 1.680 46.783 45.100 0.005 0.000 0.767 148 G HN 0.452 nan 8.290 nan 0.000 0.552 149 T N 1.470 116.025 114.554 0.002 0.000 2.622 149 T HA -0.095 4.255 4.350 0.000 0.000 0.266 149 T C 2.375 177.075 174.700 -0.000 0.000 1.047 149 T CA 1.198 63.298 62.100 0.000 0.000 1.159 149 T CB -0.234 68.633 68.868 -0.001 0.000 0.863 149 T HN 0.248 nan 8.240 nan 0.000 0.422 150 I N 1.114 121.683 120.570 -0.000 0.000 2.335 150 I HA -0.109 4.061 4.170 0.000 0.000 0.251 150 I C 1.689 177.806 176.117 -0.001 0.000 1.129 150 I CA 0.887 62.186 61.300 -0.002 0.000 1.402 150 I CB -0.268 37.731 38.000 -0.003 0.000 1.069 150 I HN 0.105 nan 8.210 nan 0.000 0.424 151 S N 0.782 116.484 115.700 0.003 0.000 2.768 151 S HA 0.401 4.871 4.470 0.000 0.000 0.246 151 S C 0.688 175.292 174.600 0.008 0.000 1.006 151 S CA 0.304 58.508 58.200 0.007 0.000 1.075 151 S CB -0.000 63.208 63.200 0.014 0.000 0.786 151 S HN 0.465 nan 8.310 nan 0.000 0.468 152 A N 1.356 124.178 122.820 0.003 0.000 3.214 152 A HA 0.469 4.789 4.320 0.000 0.000 0.203 152 A C 0.270 177.854 177.584 -0.001 0.000 0.960 152 A CA -0.769 51.270 52.037 0.003 0.000 1.113 152 A CB -0.482 18.521 19.000 0.004 0.000 1.280 152 A HN 0.290 nan 8.150 nan 0.000 0.573 153 N N 0.481 119.179 118.700 -0.003 0.000 2.721 153 N HA -0.187 4.553 4.740 0.000 0.000 0.249 153 N C 0.170 175.676 175.510 -0.006 0.000 1.072 153 N CA 1.332 54.378 53.050 -0.006 0.000 0.710 153 N CB -1.525 36.959 38.487 -0.006 0.000 0.993 153 N HN 0.901 nan 8.380 nan 0.000 0.547 154 S N -1.290 114.407 115.700 -0.006 0.000 3.791 154 S HA -0.202 4.268 4.470 0.000 0.000 0.393 154 S C -0.526 174.071 174.600 -0.004 0.000 0.936 154 S CA 0.740 58.937 58.200 -0.006 0.000 1.234 154 S CB -0.605 62.590 63.200 -0.008 0.000 0.891 154 S HN 0.574 nan 8.310 nan 0.000 0.519 155 D N 0.681 121.079 120.400 -0.003 0.000 2.462 155 D HA 0.384 5.024 4.640 0.000 0.000 0.249 155 D C 0.966 177.265 176.300 -0.002 0.000 1.117 155 D CA -0.594 53.405 54.000 -0.002 0.000 0.900 155 D CB 0.703 41.502 40.800 -0.002 0.000 1.039 155 D HN 0.288 nan 8.370 nan 0.000 0.516 156 E N 0.498 120.696 120.200 -0.002 0.000 2.233 156 E HA -0.175 4.175 4.350 0.000 0.000 0.199 156 E C 1.648 178.247 176.600 -0.002 0.000 1.004 156 E CA 1.464 57.863 56.400 -0.002 0.000 0.819 156 E CB 0.085 29.784 29.700 -0.002 0.000 0.738 156 E HN 0.404 nan 8.360 nan 0.000 0.478 157 T N -0.177 114.376 114.554 -0.002 0.000 2.821 157 T HA -0.111 4.239 4.350 0.000 0.000 0.267 157 T C 1.930 176.629 174.700 -0.003 0.000 1.046 157 T CA 1.093 63.192 62.100 -0.002 0.000 1.139 157 T CB -0.193 68.673 68.868 -0.002 0.000 0.871 157 T HN -0.002 nan 8.240 nan 0.000 0.454 158 V N 1.456 121.369 119.914 -0.002 0.000 2.223 158 V HA -0.110 4.010 4.120 0.000 0.000 0.244 158 V C 2.902 178.995 176.094 -0.002 0.000 1.045 158 V CA 2.124 64.423 62.300 -0.002 0.000 1.000 158 V CB -1.453 30.371 31.823 0.000 0.000 0.635 158 V HN 0.564 nan 8.190 nan 0.000 0.445 159 G N -0.391 108.408 108.800 -0.002 0.000 2.476 159 G HA2 -0.370 3.590 3.960 0.000 0.000 0.218 159 G HA3 -0.370 3.590 3.960 0.000 0.000 0.218 159 G C 1.649 176.547 174.900 -0.003 0.000 1.164 159 G CA 1.337 46.436 45.100 -0.002 0.000 0.768 159 G HN 0.512 nan 8.290 nan 0.000 0.560 160 K N -0.066 120.332 120.400 -0.003 0.000 2.032 160 K HA 0.023 4.343 4.320 0.000 0.000 0.209 160 K C 2.472 179.069 176.600 -0.005 0.000 1.048 160 K CA 1.110 57.395 56.287 -0.003 0.000 0.927 160 K CB -0.300 32.198 32.500 -0.003 0.000 0.712 160 K HN 0.359 nan 8.250 nan 0.000 0.441 161 L N 1.009 122.229 121.223 -0.005 0.000 2.017 161 L HA -0.175 4.165 4.340 0.000 0.000 0.208 161 L C 2.347 179.212 176.870 -0.009 0.000 1.073 161 L CA 1.137 55.973 54.840 -0.007 0.000 0.745 161 L CB -0.178 41.877 42.059 -0.007 0.000 0.894 161 L HN 0.289 nan 8.230 nan 0.000 0.432 162 I N -0.429 120.135 120.570 -0.009 0.000 2.127 162 I HA -0.344 3.826 4.170 0.000 0.000 0.241 162 I C 2.770 178.879 176.117 -0.012 0.000 1.075 162 I CA 1.303 62.595 61.300 -0.013 0.000 1.334 162 I CB -0.562 37.431 38.000 -0.012 0.000 1.040 162 I HN 0.307 nan 8.210 nan 0.000 0.405 163 A N 0.607 123.421 122.820 -0.008 0.000 1.873 163 A HA -0.269 4.051 4.320 0.000 0.000 0.218 163 A C 2.129 179.709 177.584 -0.008 0.000 1.193 163 A CA 1.992 54.024 52.037 -0.007 0.000 0.629 163 A CB -0.836 18.161 19.000 -0.005 0.000 0.826 163 A HN 0.506 nan 8.150 nan 0.000 0.447 164 E N -0.480 119.716 120.200 -0.007 0.000 2.396 164 E HA -0.072 4.278 4.350 0.000 0.000 0.200 164 E C 1.943 178.538 176.600 -0.009 0.000 1.023 164 E CA 0.610 57.006 56.400 -0.007 0.000 0.857 164 E CB -0.216 29.480 29.700 -0.006 0.000 0.775 164 E HN 0.670 nan 8.360 nan 0.000 0.525 165 A N 0.810 123.623 122.820 -0.011 0.000 1.901 165 A HA 0.042 4.362 4.320 0.000 0.000 0.210 165 A C 2.022 179.598 177.584 -0.014 0.000 1.208 165 A CA 0.160 52.189 52.037 -0.014 0.000 0.644 165 A CB -0.111 18.878 19.000 -0.018 0.000 0.863 165 A HN 0.072 nan 8.150 nan 0.000 0.454 166 M N 0.047 119.639 119.600 -0.014 0.000 2.530 166 M HA -0.147 4.333 4.480 0.000 0.000 0.261 166 M C 1.417 177.711 176.300 -0.010 0.000 1.067 166 M CA 1.596 56.888 55.300 -0.014 0.000 1.071 166 M CB -0.455 32.138 32.600 -0.013 0.000 1.405 166 M HN 0.550 nan 8.290 nan 0.000 0.478 167 D N 0.693 121.087 120.400 -0.009 0.000 2.144 167 D HA -0.065 4.575 4.640 0.000 0.000 0.207 167 D C 1.632 177.928 176.300 -0.007 0.000 0.970 167 D CA 1.137 55.133 54.000 -0.007 0.000 0.853 167 D CB 0.198 40.995 40.800 -0.006 0.000 1.007 167 D HN 0.140 nan 8.370 nan 0.000 0.469 168 K N -0.394 120.002 120.400 -0.007 0.000 2.442 168 K HA -0.031 4.289 4.320 0.000 0.000 0.198 168 K C 1.225 177.821 176.600 -0.007 0.000 1.044 168 K CA 0.712 56.995 56.287 -0.007 0.000 0.948 168 K CB 0.533 33.029 32.500 -0.008 0.000 0.762 168 K HN 0.186 nan 8.250 nan 0.000 0.472 169 V N -1.178 118.731 119.914 -0.009 0.000 3.539 169 V HA 0.218 4.338 4.120 0.000 0.000 0.262 169 V C 0.546 176.635 176.094 -0.008 0.000 1.381 169 V CA 0.061 62.355 62.300 -0.009 0.000 1.060 169 V CB 0.659 32.475 31.823 -0.012 0.000 0.842 169 V HN 0.394 nan 8.190 nan 0.000 0.445 170 G N 1.488 110.283 108.800 -0.008 0.000 2.785 170 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 170 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 170 G C 0.100 174.996 174.900 -0.008 0.000 1.155 170 G CA -0.032 45.064 45.100 -0.007 0.000 0.760 170 G HN 0.247 nan 8.290 nan 0.000 0.624 171 K N 0.211 120.608 120.400 -0.006 0.000 2.304 171 K HA -0.165 4.155 4.320 0.000 0.000 0.204 171 K C 1.478 178.075 176.600 -0.006 0.000 1.044 171 K CA 1.818 58.102 56.287 -0.006 0.000 0.932 171 K CB 0.053 32.552 32.500 -0.002 0.000 0.735 171 K HN 0.521 nan 8.250 nan 0.000 0.468 172 E N 0.199 120.397 120.200 -0.005 0.000 2.476 172 E HA 0.086 4.436 4.350 0.000 0.000 0.196 172 E C 0.819 177.416 176.600 -0.006 0.000 1.029 172 E CA 0.030 56.428 56.400 -0.003 0.000 0.896 172 E CB 0.786 30.487 29.700 0.001 0.000 1.012 172 E HN 0.316 nan 8.360 nan 0.000 0.475 173 G N 0.908 109.702 108.800 -0.010 0.000 2.525 173 G HA2 0.397 4.357 3.960 0.000 0.000 0.287 173 G HA3 0.397 4.357 3.960 0.000 0.000 0.287 173 G C 0.054 174.942 174.900 -0.019 0.000 1.350 173 G CA -0.406 44.688 45.100 -0.011 0.000 1.039 173 G HN 0.014 nan 8.290 nan 0.000 0.513 174 V N -1.789 118.113 119.914 -0.020 0.000 2.547 174 V HA 0.752 4.872 4.120 0.000 0.000 0.299 174 V C -0.298 175.774 176.094 -0.037 0.000 1.040 174 V CA -0.901 61.380 62.300 -0.031 0.000 0.913 174 V CB 1.299 33.108 31.823 -0.024 0.000 0.992 174 V HN 0.530 nan 8.190 nan 0.000 0.449 175 I N 2.677 123.216 120.570 -0.052 0.000 2.534 175 I HA 0.517 4.687 4.170 0.000 0.000 0.288 175 I C -0.192 175.890 176.117 -0.059 0.000 1.077 175 I CA -0.166 61.102 61.300 -0.053 0.000 1.051 175 I CB 2.547 40.511 38.000 -0.059 0.000 1.234 175 I HN 0.715 nan 8.210 nan 0.000 0.425 176 T N 4.991 119.519 114.554 -0.043 0.000 2.918 176 T HA 0.643 4.993 4.350 0.000 0.000 0.286 176 T C -0.460 174.222 174.700 -0.030 0.000 1.026 176 T CA -0.607 61.471 62.100 -0.037 0.000 1.031 176 T CB 2.425 71.276 68.868 -0.028 0.000 1.046 176 T HN 0.214 nan 8.240 nan 0.000 0.479 177 V N 2.540 122.440 119.914 -0.024 0.000 2.482 177 V HA 0.466 4.586 4.120 0.000 0.000 0.295 177 V C -0.221 175.867 176.094 -0.009 0.000 1.026 177 V CA -0.781 61.509 62.300 -0.016 0.000 0.856 177 V CB 1.482 33.297 31.823 -0.013 0.000 1.001 177 V HN 0.875 nan 8.190 nan 0.000 0.424 178 E N 1.960 122.155 120.200 -0.008 0.000 2.412 178 E HA 0.463 4.813 4.350 0.000 0.000 0.255 178 E C -1.235 175.362 176.600 -0.004 0.000 0.933 178 E CA -1.071 55.325 56.400 -0.006 0.000 0.823 178 E CB 1.535 31.230 29.700 -0.008 0.000 1.352 178 E HN 0.609 nan 8.360 nan 0.000 0.406 179 D N 0.603 121.001 120.400 -0.003 0.000 2.345 179 D HA 0.209 4.849 4.640 0.000 0.000 0.247 179 D C -0.097 176.201 176.300 -0.004 0.000 1.108 179 D CA 0.071 54.069 54.000 -0.003 0.000 0.894 179 D CB 1.353 42.152 40.800 -0.002 0.000 1.203 179 D HN 0.434 nan 8.370 nan 0.000 0.430 180 G N -0.042 108.756 108.800 -0.003 0.000 2.507 180 G HA2 0.305 4.265 3.960 0.000 0.000 0.271 180 G HA3 0.305 4.265 3.960 0.000 0.000 0.271 180 G C 0.333 175.231 174.900 -0.004 0.000 1.189 180 G CA -0.543 44.555 45.100 -0.004 0.000 0.859 180 G HN 0.404 nan 8.290 nan 0.000 0.542 181 T N -1.105 113.446 114.554 -0.004 0.000 3.540 181 T HA 0.575 4.925 4.350 0.000 0.000 0.269 181 T C 0.964 175.662 174.700 -0.004 0.000 1.481 181 T CA 0.296 62.393 62.100 -0.004 0.000 1.224 181 T CB -0.228 68.637 68.868 -0.005 0.000 1.192 181 T HN 2.014 nan 8.240 nan 0.000 0.756 182 G N 1.775 110.574 108.800 -0.003 0.000 2.378 182 G HA2 -0.008 3.952 3.960 0.000 0.000 0.198 182 G HA3 -0.008 3.952 3.960 0.000 0.000 0.198 182 G C -1.134 173.765 174.900 -0.003 0.000 1.223 182 G CA -0.616 44.483 45.100 -0.003 0.000 1.088 182 G HN 0.616 nan 8.290 nan 0.000 0.530 183 L N 1.106 122.327 121.223 -0.002 0.000 2.439 183 L HA 0.683 5.023 4.340 0.000 0.000 0.261 183 L C 0.643 177.512 176.870 -0.003 0.000 1.153 183 L CA 0.603 55.442 54.840 -0.002 0.000 0.808 183 L CB 0.522 42.580 42.059 -0.002 0.000 1.126 183 L HN 1.085 nan 8.230 nan 0.000 0.460 184 Q N 2.169 121.968 119.800 -0.003 0.000 3.149 184 Q HA -0.107 4.233 4.340 0.000 0.000 0.055 184 Q C -1.322 174.676 176.000 -0.004 0.000 1.662 184 Q CA 0.343 56.145 55.803 -0.003 0.000 0.281 184 Q CB -0.224 28.512 28.738 -0.003 0.000 0.584 184 Q HN 0.654 nan 8.270 nan 0.000 0.322 185 D N 3.508 123.906 120.400 -0.004 0.000 2.304 185 D HA 0.203 4.843 4.640 0.000 0.000 0.250 185 D C -0.007 176.290 176.300 -0.005 0.000 1.107 185 D CA 0.107 54.105 54.000 -0.005 0.000 0.885 185 D CB 0.907 41.704 40.800 -0.005 0.000 1.192 185 D HN 0.291 nan 8.370 nan 0.000 0.436 186 E N 0.394 120.590 120.200 -0.006 0.000 2.221 186 E HA 0.529 4.879 4.350 0.000 0.000 0.268 186 E C -0.816 175.779 176.600 -0.008 0.000 0.933 186 E CA -1.028 55.368 56.400 -0.006 0.000 0.809 186 E CB 2.292 31.988 29.700 -0.006 0.000 1.190 186 E HN 0.093 nan 8.360 nan 0.000 0.406 187 L N 2.413 123.631 121.223 -0.008 0.000 2.563 187 L HA 0.372 4.712 4.340 0.000 0.000 0.259 187 L C -1.719 175.146 176.870 -0.009 0.000 1.034 187 L CA -0.224 54.610 54.840 -0.009 0.000 0.899 187 L CB 0.899 42.953 42.059 -0.009 0.000 1.159 187 L HN 0.414 nan 8.230 nan 0.000 0.456 188 D N 2.514 122.908 120.400 -0.009 0.000 2.449 188 D HA 0.670 5.310 4.640 0.000 0.000 0.250 188 D C -0.861 175.434 176.300 -0.009 0.000 1.050 188 D CA -0.353 53.642 54.000 -0.009 0.000 1.024 188 D CB 2.778 43.573 40.800 -0.008 0.000 1.218 188 D HN 0.240 nan 8.370 nan 0.000 0.566 189 V N 0.880 120.789 119.914 -0.008 0.000 2.531 189 V HA 0.432 4.552 4.120 0.000 0.000 0.301 189 V C 0.114 176.204 176.094 -0.007 0.000 1.034 189 V CA -0.717 61.578 62.300 -0.008 0.000 0.865 189 V CB 1.710 33.529 31.823 -0.007 0.000 0.995 189 V HN 0.473 nan 8.190 nan 0.000 0.424 190 V N 0.799 120.709 119.914 -0.007 0.000 3.126 190 V HA 0.705 4.825 4.120 0.000 0.000 0.314 190 V C -0.304 175.788 176.094 -0.003 0.000 1.138 190 V CA -1.077 61.219 62.300 -0.006 0.000 1.034 190 V CB 2.070 33.888 31.823 -0.007 0.000 1.075 190 V HN 0.696 nan 8.190 nan 0.000 0.442 191 E N 1.427 121.627 120.200 -0.001 0.000 2.417 191 E HA 0.546 4.896 4.350 0.000 0.000 0.261 191 E C 0.301 176.905 176.600 0.007 0.000 1.000 191 E CA 1.054 57.456 56.400 0.003 0.000 0.919 191 E CB 0.700 30.401 29.700 0.003 0.000 0.955 191 E HN 1.287 nan 8.360 nan 0.000 0.455 192 G N 1.424 110.231 108.800 0.012 0.000 2.328 192 G HA2 0.447 4.407 3.960 0.000 0.000 0.295 192 G HA3 0.447 4.407 3.960 0.000 0.000 0.295 192 G C -0.875 174.043 174.900 0.031 0.000 1.413 192 G CA -0.370 44.743 45.100 0.021 0.000 0.817 192 G HN 0.432 nan 8.290 nan 0.000 0.546 193 M N -1.383 118.247 119.600 0.050 0.000 3.213 193 M HA 0.871 5.351 4.480 0.000 0.000 0.278 193 M C -1.599 174.744 176.300 0.072 0.000 1.332 193 M CA -0.975 54.366 55.300 0.068 0.000 0.810 193 M CB 2.327 34.987 32.600 0.100 0.000 1.676 193 M HN 0.777 nan 8.290 nan 0.000 0.463 194 Q N 1.546 121.400 119.800 0.090 0.000 2.331 194 Q HA 0.505 4.845 4.340 0.000 0.000 0.249 194 Q C -2.294 173.757 176.000 0.086 0.000 0.913 194 Q CA -0.678 55.129 55.803 0.006 0.000 0.874 194 Q CB 1.814 30.519 28.738 -0.055 0.000 1.384 194 Q HN 0.690 nan 8.270 nan 0.000 0.427 195 F N 0.396 120.343 119.950 -0.004 0.000 2.450 195 F HA 0.560 5.087 4.527 0.000 0.000 0.328 195 F C 0.089 175.887 175.800 -0.004 0.000 1.068 195 F CA -1.243 56.756 58.000 -0.002 0.000 1.007 195 F CB 0.698 39.699 39.000 0.002 0.000 1.251 195 F HN 0.329 nan 8.300 nan 0.000 0.492 196 D N 2.045 122.546 120.400 0.168 0.000 2.994 196 D HA 0.116 4.756 4.640 0.000 0.000 0.240 196 D C -0.157 176.185 176.300 0.070 0.000 1.195 196 D CA 0.188 54.224 54.000 0.060 0.000 0.957 196 D CB -0.139 40.701 40.800 0.066 0.000 1.105 196 D HN 0.216 nan 8.370 nan 0.000 0.477 197 R N 0.346 120.867 120.500 0.036 0.000 2.480 197 R HA 0.514 4.854 4.340 0.000 0.000 0.306 197 R C 0.496 176.740 176.300 -0.093 0.000 0.958 197 R CA -0.695 55.439 56.100 0.057 0.000 0.861 197 R CB 2.049 32.525 30.300 0.293 0.000 1.171 197 R HN 0.135 nan 8.270 nan 0.000 0.445 198 G N 1.415 110.139 108.800 -0.128 0.000 2.557 198 G HA2 0.344 4.304 3.960 0.000 0.000 0.292 198 G HA3 0.344 4.304 3.960 0.000 0.000 0.292 198 G C -0.597 174.183 174.900 -0.199 0.000 1.237 198 G CA -0.442 44.482 45.100 -0.294 0.000 0.978 198 G HN 0.465 nan 8.290 nan 0.000 0.498 199 Y N -1.194 119.111 120.300 0.010 0.000 2.457 199 Y HA 0.325 4.875 4.550 0.000 0.000 0.341 199 Y C 1.387 177.335 175.900 0.079 0.000 1.240 199 Y CA -1.227 56.885 58.100 0.019 0.000 1.437 199 Y CB 0.371 38.873 38.460 0.069 0.000 1.328 199 Y HN 0.204 nan 8.280 nan 0.000 0.588 200 L N 1.054 122.469 121.223 0.321 0.000 2.275 200 L HA -0.016 4.324 4.340 0.000 0.000 0.215 200 L C 0.801 177.926 176.870 0.425 0.000 1.119 200 L CA 1.489 56.514 54.840 0.308 0.000 0.790 200 L CB -0.193 42.014 42.059 0.247 0.000 0.919 200 L HN 0.819 nan 8.230 nan 0.000 0.443 201 S N -2.493 113.565 115.700 0.597 0.000 2.558 201 S HA 0.389 4.859 4.470 0.000 0.000 0.277 201 S C -2.590 172.084 174.600 0.123 0.000 1.143 201 S CA -1.081 57.351 58.200 0.386 0.000 0.865 201 S CB 1.776 65.139 63.200 0.272 0.000 1.102 201 S HN -0.277 nan 8.310 nan 0.000 0.454 202 P HA 0.347 nan 4.420 nan 0.000 0.330 202 P C 0.105 177.245 177.300 -0.267 0.000 1.377 202 P CA 0.504 63.280 63.100 -0.540 0.000 0.793 202 P CB -0.007 31.399 31.700 -0.489 0.000 1.813 203 Y N -4.574 115.575 120.300 -0.251 0.000 2.742 203 Y HA -0.329 4.221 4.550 0.000 0.000 0.485 203 Y C 1.970 177.754 175.900 -0.193 0.000 1.119 203 Y CA 1.682 59.640 58.100 -0.236 0.000 2.917 203 Y CB -2.962 35.302 38.460 -0.326 0.000 0.951 203 Y HN 0.101 nan 8.280 nan 0.000 0.562 204 F N 0.629 120.584 119.950 0.008 0.000 2.184 204 F HA -0.173 4.354 4.527 0.000 0.000 0.301 204 F C 1.630 177.396 175.800 -0.056 0.000 1.076 204 F CA 1.354 59.342 58.000 -0.020 0.000 1.295 204 F CB -0.729 38.255 39.000 -0.027 0.000 1.026 204 F HN 0.015 nan 8.300 nan 0.000 0.494 205 I N 1.489 122.077 120.570 0.031 0.000 3.141 205 I HA -0.207 3.963 4.170 0.000 0.000 0.295 205 I C 0.612 176.743 176.117 0.022 0.000 1.252 205 I CA 1.048 62.336 61.300 -0.021 0.000 1.406 205 I CB 0.057 37.983 38.000 -0.122 0.000 1.333 205 I HN 0.267 nan 8.210 nan 0.000 0.594 206 N N 1.644 120.358 118.700 0.024 0.000 2.228 206 N HA 0.091 4.831 4.740 0.000 0.000 0.237 206 N C -0.632 174.889 175.510 0.019 0.000 1.382 206 N CA -0.429 52.636 53.050 0.026 0.000 0.787 206 N CB 0.465 38.976 38.487 0.041 0.000 1.320 206 N HN 0.369 nan 8.380 nan 0.000 0.507 207 K N 1.020 121.428 120.400 0.013 0.000 3.350 207 K HA 0.279 4.599 4.320 0.000 0.000 0.167 207 K C -2.207 174.397 176.600 0.006 0.000 1.058 207 K CA -0.974 55.321 56.287 0.013 0.000 0.783 207 K CB 1.830 34.342 32.500 0.021 0.000 0.872 207 K HN 0.020 nan 8.250 nan 0.000 0.561 208 P HA -0.200 nan 4.420 nan 0.000 0.223 208 P C 0.489 177.785 177.300 -0.007 0.000 1.140 208 P CA 1.246 64.338 63.100 -0.013 0.000 0.783 208 P CB 0.503 32.191 31.700 -0.019 0.000 0.759 209 E N -0.069 120.132 120.200 0.000 0.000 2.110 209 E HA -0.107 4.243 4.350 0.000 0.000 0.193 209 E C 1.893 178.494 176.600 0.003 0.000 0.988 209 E CA 2.170 58.571 56.400 0.002 0.000 0.804 209 E CB -0.896 28.807 29.700 0.006 0.000 0.745 209 E HN 0.447 nan 8.360 nan 0.000 0.458 210 T N -4.630 109.930 114.554 0.011 0.000 3.004 210 T HA 0.364 4.714 4.350 0.000 0.000 0.266 210 T C 1.199 175.914 174.700 0.025 0.000 0.986 210 T CA 0.021 62.131 62.100 0.016 0.000 0.902 210 T CB 0.661 69.549 68.868 0.032 0.000 1.118 210 T HN 0.230 nan 8.240 nan 0.000 0.522 211 G N 1.321 110.134 108.800 0.022 0.000 2.351 211 G HA2 0.245 4.205 3.960 0.000 0.000 0.297 211 G HA3 0.245 4.205 3.960 0.000 0.000 0.297 211 G C 0.043 174.994 174.900 0.085 0.000 1.054 211 G CA -0.068 45.050 45.100 0.030 0.000 1.123 211 G HN 1.339 nan 8.290 nan 0.000 0.512 212 A N -0.688 122.175 122.820 0.072 0.000 2.587 212 A HA 0.932 5.252 4.320 0.000 0.000 0.293 212 A C 0.157 177.788 177.584 0.079 0.000 1.087 212 A CA -0.098 52.008 52.037 0.115 0.000 0.692 212 A CB 1.695 20.753 19.000 0.096 0.000 1.291 212 A HN 1.304 nan 8.150 nan 0.000 0.407 213 V N 0.347 120.323 119.914 0.103 0.000 3.441 213 V HA 0.622 4.742 4.120 0.000 0.000 0.300 213 V C 0.343 176.467 176.094 0.050 0.000 1.062 213 V CA -0.068 62.277 62.300 0.076 0.000 1.064 213 V CB 1.421 33.295 31.823 0.085 0.000 1.197 213 V HN 0.981 nan 8.190 nan 0.000 0.451 214 E N 0.610 120.833 120.200 0.039 0.000 2.597 214 E HA 0.452 4.802 4.350 0.000 0.000 0.310 214 E C -2.169 174.443 176.600 0.020 0.000 0.970 214 E CA -0.487 55.926 56.400 0.023 0.000 0.819 214 E CB 1.229 30.941 29.700 0.021 0.000 1.267 214 E HN 0.570 nan 8.360 nan 0.000 0.411 215 L N 3.069 124.298 121.223 0.010 0.000 2.408 215 L HA 0.519 4.859 4.340 0.000 0.000 0.268 215 L C -0.323 176.543 176.870 -0.008 0.000 0.986 215 L CA -1.143 53.701 54.840 0.007 0.000 0.820 215 L CB 1.940 44.005 42.059 0.010 0.000 1.303 215 L HN 0.426 nan 8.230 nan 0.000 0.411 216 E N 1.284 121.477 120.200 -0.011 0.000 2.229 216 E HA 0.133 4.483 4.350 0.000 0.000 0.283 216 E C 0.249 176.817 176.600 -0.054 0.000 1.030 216 E CA -0.236 56.148 56.400 -0.026 0.000 0.836 216 E CB 1.434 31.122 29.700 -0.019 0.000 1.068 216 E HN 0.600 nan 8.360 nan 0.000 0.401 217 S N 2.378 118.034 115.700 -0.074 0.000 3.311 217 S HA -0.148 4.322 4.470 0.000 0.000 0.373 217 S C -1.909 172.572 174.600 -0.198 0.000 0.945 217 S CA 0.412 58.534 58.200 -0.130 0.000 1.238 217 S CB -1.314 61.802 63.200 -0.140 0.000 0.893 217 S HN 0.460 nan 8.310 nan 0.000 0.478 218 P HA 0.262 nan 4.420 nan 0.000 0.273 218 P C 0.027 177.224 177.300 -0.171 0.000 1.250 218 P CA -0.337 62.702 63.100 -0.102 0.000 0.793 218 P CB 0.453 32.147 31.700 -0.009 0.000 1.011 219 F N -0.402 119.556 119.950 0.013 0.000 2.432 219 F HA 0.453 4.980 4.527 0.000 0.000 0.329 219 F C 0.758 176.566 175.800 0.014 0.000 1.076 219 F CA -0.466 57.542 58.000 0.013 0.000 1.018 219 F CB 0.889 39.896 39.000 0.012 0.000 1.201 219 F HN 0.041 nan 8.300 nan 0.000 0.489 220 I N 4.255 124.971 120.570 0.243 0.000 2.418 220 I HA 0.269 4.439 4.170 0.000 0.000 0.287 220 I C -1.279 174.903 176.117 0.109 0.000 1.008 220 I CA -0.989 60.394 61.300 0.138 0.000 1.104 220 I CB 1.836 39.896 38.000 0.101 0.000 1.264 220 I HN 0.232 nan 8.210 nan 0.000 0.438 221 L N 8.177 129.445 121.223 0.074 0.000 2.255 221 L HA 0.444 4.784 4.340 0.000 0.000 0.289 221 L C -0.804 176.083 176.870 0.028 0.000 1.046 221 L CA -0.037 54.828 54.840 0.041 0.000 0.816 221 L CB 0.596 42.671 42.059 0.028 0.000 1.197 221 L HN 0.466 nan 8.230 nan 0.000 0.427 222 L N 6.425 127.658 121.223 0.018 0.000 2.314 222 L HA 0.651 4.991 4.340 0.000 0.000 0.275 222 L C 0.019 176.886 176.870 -0.004 0.000 1.068 222 L CA -0.381 54.460 54.840 0.002 0.000 0.894 222 L CB 0.734 42.790 42.059 -0.004 0.000 1.275 222 L HN 0.772 nan 8.230 nan 0.000 0.432 223 A N 1.746 124.564 122.820 -0.003 0.000 2.304 223 A HA 0.395 4.715 4.320 0.000 0.000 0.314 223 A C -0.682 176.899 177.584 -0.005 0.000 1.187 223 A CA -0.564 51.471 52.037 -0.003 0.000 0.810 223 A CB 1.040 20.042 19.000 0.003 0.000 1.183 223 A HN 0.623 nan 8.150 nan 0.000 0.487 224 D N 2.739 123.134 120.400 -0.008 0.000 2.453 224 D HA 0.465 5.105 4.640 0.000 0.000 0.223 224 D C -0.030 176.271 176.300 0.001 0.000 1.183 224 D CA 0.396 54.391 54.000 -0.008 0.000 0.933 224 D CB -0.374 40.418 40.800 -0.013 0.000 1.038 224 D HN 0.649 nan 8.370 nan 0.000 0.513 225 K N 0.625 121.029 120.400 0.007 0.000 3.663 225 K HA 0.173 4.493 4.320 0.000 0.000 0.413 225 K C -1.266 175.345 176.600 0.019 0.000 1.089 225 K CA -1.163 55.132 56.287 0.013 0.000 0.860 225 K CB 0.267 32.773 32.500 0.010 0.000 1.492 225 K HN -0.029 nan 8.250 nan 0.000 0.517 226 K N 0.508 120.922 120.400 0.022 0.000 2.087 226 K HA 0.581 4.901 4.320 0.000 0.000 0.255 226 K C -0.595 176.021 176.600 0.026 0.000 0.988 226 K CA -0.696 55.608 56.287 0.027 0.000 0.915 226 K CB 0.907 33.424 32.500 0.028 0.000 1.043 226 K HN 0.390 nan 8.250 nan 0.000 0.457 227 I N 0.823 121.412 120.570 0.031 0.000 2.512 227 I HA 0.075 4.245 4.170 0.000 0.000 0.287 227 I C 0.125 176.264 176.117 0.036 0.000 1.069 227 I CA -0.051 61.268 61.300 0.031 0.000 1.056 227 I CB 2.059 40.078 38.000 0.032 0.000 1.229 227 I HN 0.633 nan 8.210 nan 0.000 0.429 228 S N 3.918 119.637 115.700 0.030 0.000 2.700 228 S HA 0.245 4.715 4.470 0.000 0.000 0.272 228 S C -0.104 174.510 174.600 0.024 0.000 1.052 228 S CA -0.172 58.046 58.200 0.030 0.000 1.317 228 S CB 0.283 63.500 63.200 0.028 0.000 1.212 228 S HN 0.599 nan 8.310 nan 0.000 0.675 229 N N 2.747 121.459 118.700 0.020 0.000 2.699 229 N HA 0.301 5.041 4.740 0.000 0.000 0.232 229 N C 0.744 176.263 175.510 0.015 0.000 1.027 229 N CA -0.117 52.942 53.050 0.015 0.000 0.920 229 N CB 1.083 39.578 38.487 0.012 0.000 1.148 229 N HN 0.425 nan 8.380 nan 0.000 0.509 230 I N 1.592 122.171 120.570 0.016 0.000 2.479 230 I HA -0.281 3.889 4.170 0.000 0.000 0.258 230 I C 2.203 178.327 176.117 0.010 0.000 1.165 230 I CA 1.248 62.558 61.300 0.016 0.000 1.422 230 I CB 0.198 38.207 38.000 0.016 0.000 1.087 230 I HN 0.389 nan 8.210 nan 0.000 0.441 231 R N 0.919 121.423 120.500 0.007 0.000 2.355 231 R HA -0.175 4.165 4.340 0.000 0.000 0.219 231 R C 1.478 177.780 176.300 0.002 0.000 1.107 231 R CA 1.373 57.475 56.100 0.004 0.000 1.021 231 R CB -0.058 30.244 30.300 0.003 0.000 0.852 231 R HN 0.578 nan 8.270 nan 0.000 0.475 232 E N -1.022 119.181 120.200 0.004 0.000 2.452 232 E HA -0.002 4.348 4.350 0.000 0.000 0.197 232 E C 1.435 178.035 176.600 0.000 0.000 1.022 232 E CA 0.070 56.471 56.400 0.002 0.000 0.890 232 E CB 0.359 30.062 29.700 0.004 0.000 0.918 232 E HN 0.261 nan 8.360 nan 0.000 0.496 233 M N 0.278 119.880 119.600 0.004 0.000 2.394 233 M HA 0.058 4.538 4.480 0.000 0.000 0.266 233 M C 2.145 178.443 176.300 -0.004 0.000 1.098 233 M CA 0.807 56.109 55.300 0.003 0.000 1.149 233 M CB -0.499 32.108 32.600 0.013 0.000 1.369 233 M HN 0.138 nan 8.290 nan 0.000 0.450 234 L N 1.128 122.349 121.223 -0.003 0.000 1.990 234 L HA -0.197 4.143 4.340 0.000 0.000 0.213 234 L C -0.272 176.589 176.870 -0.014 0.000 1.072 234 L CA 1.644 56.480 54.840 -0.006 0.000 0.755 234 L CB -2.661 39.396 42.059 -0.004 0.000 0.889 234 L HN 0.185 nan 8.230 nan 0.000 0.432 235 P HA -0.110 nan 4.420 nan 0.000 0.226 235 P C 0.781 178.061 177.300 -0.033 0.000 1.146 235 P CA 1.358 64.445 63.100 -0.021 0.000 0.773 235 P CB 0.192 31.881 31.700 -0.018 0.000 0.772 236 V N -0.920 118.972 119.914 -0.037 0.000 3.047 236 V HA 0.209 4.329 4.120 0.000 0.000 0.374 236 V C 1.161 177.220 176.094 -0.057 0.000 1.399 236 V CA -0.025 62.239 62.300 -0.059 0.000 1.251 236 V CB 0.531 32.319 31.823 -0.059 0.000 1.228 236 V HN 0.016 nan 8.190 nan 0.000 0.589 237 L N -1.248 119.953 121.223 -0.038 0.000 2.854 237 L HA 0.402 4.742 4.340 0.000 0.000 0.249 237 L C 1.950 178.809 176.870 -0.019 0.000 1.091 237 L CA 0.753 55.580 54.840 -0.022 0.000 0.935 237 L CB 0.912 42.969 42.059 -0.002 0.000 1.367 237 L HN 0.221 nan 8.230 nan 0.000 0.524 238 E N 0.468 120.655 120.200 -0.022 0.000 2.216 238 E HA -0.011 4.339 4.350 0.000 0.000 0.192 238 E C 1.612 178.195 176.600 -0.028 0.000 0.988 238 E CA 0.714 57.105 56.400 -0.016 0.000 0.834 238 E CB 0.127 29.818 29.700 -0.014 0.000 0.772 238 E HN 0.511 nan 8.360 nan 0.000 0.479 239 A N 0.665 123.453 122.820 -0.053 0.000 2.250 239 A HA 0.040 4.360 4.320 0.000 0.000 0.208 239 A C 1.623 179.140 177.584 -0.113 0.000 1.254 239 A CA 0.429 52.416 52.037 -0.083 0.000 0.858 239 A CB 0.071 19.002 19.000 -0.114 0.000 0.820 239 A HN 0.078 nan 8.150 nan 0.000 0.484 240 V N -2.093 117.786 119.914 -0.058 0.000 3.473 240 V HA 0.090 4.210 4.120 0.000 0.000 0.253 240 V C 2.499 178.616 176.094 0.038 0.000 1.340 240 V CA 0.942 63.233 62.300 -0.015 0.000 1.103 240 V CB 0.096 31.922 31.823 0.005 0.000 0.881 240 V HN 0.488 nan 8.190 nan 0.000 0.451 241 A N -0.088 122.744 122.820 0.020 0.000 2.067 241 A HA -0.071 4.249 4.320 0.000 0.000 0.219 241 A C 1.425 179.028 177.584 0.030 0.000 1.158 241 A CA 0.969 53.022 52.037 0.028 0.000 0.661 241 A CB -0.184 18.826 19.000 0.017 0.000 0.801 241 A HN 0.401 nan 8.150 nan 0.000 0.452 242 K N 0.069 120.482 120.400 0.022 0.000 2.285 242 K HA 0.429 4.749 4.320 0.000 0.000 0.286 242 K C 0.040 176.672 176.600 0.053 0.000 1.072 242 K CA 0.432 56.734 56.287 0.025 0.000 0.913 242 K CB 0.122 32.625 32.500 0.005 0.000 1.067 242 K HN 0.857 nan 8.250 nan 0.000 0.479 243 A N 3.116 125.975 122.820 0.065 0.000 2.971 243 A HA -0.125 4.195 4.320 0.000 0.000 0.280 243 A C 0.632 178.291 177.584 0.125 0.000 1.430 243 A CA 0.391 52.487 52.037 0.099 0.000 0.749 243 A CB -2.267 16.818 19.000 0.142 0.000 1.038 243 A HN 1.102 nan 8.150 nan 0.000 0.510 244 G N 0.300 109.151 108.800 0.086 0.000 2.526 244 G HA2 0.103 4.063 3.960 0.000 0.000 0.307 244 G HA3 0.103 4.063 3.960 0.000 0.000 0.307 244 G C 0.193 175.151 174.900 0.098 0.000 0.456 244 G CA 1.127 46.277 45.100 0.083 0.000 1.625 244 G HN 0.831 nan 8.290 nan 0.000 0.392 245 K N 2.965 123.464 120.400 0.165 0.000 2.425 245 K HA 0.259 4.579 4.320 0.000 0.000 0.259 245 K C -2.109 174.604 176.600 0.188 0.000 0.978 245 K CA -1.811 54.565 56.287 0.150 0.000 0.883 245 K CB 2.404 34.987 32.500 0.138 0.000 1.110 245 K HN 0.189 nan 8.250 nan 0.000 0.436 246 P HA -0.138 nan 4.420 nan 0.000 0.268 246 P C -0.793 176.593 177.300 0.142 0.000 1.189 246 P CA -0.242 62.921 63.100 0.105 0.000 0.771 246 P CB 0.617 32.357 31.700 0.065 0.000 0.822 247 L N 2.572 123.871 121.223 0.126 0.000 2.342 247 L HA 0.603 4.943 4.340 0.000 0.000 0.271 247 L C -1.176 175.738 176.870 0.073 0.000 1.008 247 L CA -1.063 53.858 54.840 0.134 0.000 0.818 247 L CB 1.615 43.746 42.059 0.119 0.000 1.296 247 L HN 0.219 nan 8.230 nan 0.000 0.427 248 L N 5.244 126.512 121.223 0.075 0.000 2.325 248 L HA 0.616 4.956 4.340 0.000 0.000 0.281 248 L C -1.249 175.644 176.870 0.039 0.000 1.004 248 L CA -0.196 54.664 54.840 0.034 0.000 0.823 248 L CB 1.256 43.344 42.059 0.048 0.000 1.236 248 L HN 0.423 nan 8.230 nan 0.000 0.415 249 I N 6.865 127.439 120.570 0.006 0.000 2.339 249 I HA 0.365 4.535 4.170 0.000 0.000 0.290 249 I C -0.270 175.862 176.117 0.026 0.000 0.994 249 I CA -0.264 61.046 61.300 0.017 0.000 1.191 249 I CB 1.285 39.291 38.000 0.010 0.000 1.343 249 I HN 0.562 nan 8.210 nan 0.000 0.458 250 I N 5.656 126.247 120.570 0.034 0.000 2.410 250 I HA 0.667 4.837 4.170 0.000 0.000 0.286 250 I C -0.036 176.087 176.117 0.010 0.000 1.009 250 I CA -0.247 61.072 61.300 0.033 0.000 1.111 250 I CB 1.853 39.870 38.000 0.027 0.000 1.262 250 I HN 0.717 nan 8.210 nan 0.000 0.443 251 A N 4.491 127.320 122.820 0.015 0.000 2.602 251 A HA 0.379 4.699 4.320 0.000 0.000 0.290 251 A C 0.628 178.222 177.584 0.017 0.000 1.114 251 A CA -0.556 51.487 52.037 0.010 0.000 0.683 251 A CB 1.402 20.412 19.000 0.018 0.000 1.281 251 A HN 0.753 nan 8.150 nan 0.000 0.416 252 E N -0.465 119.745 120.200 0.016 0.000 2.169 252 E HA -0.193 4.157 4.350 0.000 0.000 0.202 252 E C -0.059 176.564 176.600 0.039 0.000 1.016 252 E CA 2.091 58.507 56.400 0.027 0.000 0.817 252 E CB 0.070 29.787 29.700 0.029 0.000 0.736 252 E HN 0.627 nan 8.360 nan 0.000 0.462 253 D N -2.649 117.775 120.400 0.040 0.000 2.983 253 D HA 0.095 4.735 4.640 0.000 0.000 0.269 253 D C -2.045 174.286 176.300 0.051 0.000 1.121 253 D CA -0.419 53.610 54.000 0.049 0.000 0.724 253 D CB 1.252 42.081 40.800 0.049 0.000 1.381 253 D HN -0.116 nan 8.370 nan 0.000 0.442 254 V N 2.227 122.179 119.914 0.064 0.000 2.443 254 V HA 0.502 4.622 4.120 0.000 0.000 0.293 254 V C -0.330 175.810 176.094 0.076 0.000 1.021 254 V CA -0.593 61.750 62.300 0.071 0.000 0.848 254 V CB 1.568 33.444 31.823 0.088 0.000 0.998 254 V HN 0.424 nan 8.190 nan 0.000 0.424 255 E N 2.672 122.908 120.200 0.061 0.000 2.212 255 E HA 0.523 4.873 4.350 0.000 0.000 0.270 255 E C 1.264 177.894 176.600 0.050 0.000 0.956 255 E CA -0.216 56.217 56.400 0.055 0.000 0.825 255 E CB 1.960 31.685 29.700 0.042 0.000 1.167 255 E HN 0.707 nan 8.360 nan 0.000 0.400 256 G N 2.523 111.351 108.800 0.046 0.000 3.359 256 G HA2 -0.477 3.483 3.960 0.000 0.000 0.338 256 G HA3 -0.477 3.483 3.960 0.000 0.000 0.338 256 G C 1.278 176.194 174.900 0.027 0.000 1.486 256 G CA 1.662 46.783 45.100 0.034 0.000 1.570 256 G HN 0.671 nan 8.290 nan 0.000 1.093 257 E N 1.122 121.336 120.200 0.023 0.000 2.012 257 E HA -0.159 4.191 4.350 0.000 0.000 0.211 257 E C 2.970 179.583 176.600 0.020 0.000 1.029 257 E CA 1.984 58.394 56.400 0.016 0.000 0.867 257 E CB -0.952 28.757 29.700 0.015 0.000 0.790 257 E HN 0.603 nan 8.360 nan 0.000 0.482 258 A N 0.610 123.448 122.820 0.030 0.000 2.121 258 A HA -0.117 4.203 4.320 0.000 0.000 0.218 258 A C 2.122 179.741 177.584 0.059 0.000 1.154 258 A CA 1.223 53.283 52.037 0.038 0.000 0.679 258 A CB -0.399 18.625 19.000 0.039 0.000 0.795 258 A HN 0.349 nan 8.150 nan 0.000 0.458 259 L N -0.519 120.744 121.223 0.066 0.000 2.049 259 L HA 0.158 4.498 4.340 0.000 0.000 0.203 259 L C 2.541 179.449 176.870 0.062 0.000 1.074 259 L CA 2.181 57.082 54.840 0.103 0.000 0.749 259 L CB -1.072 41.054 42.059 0.111 0.000 0.907 259 L HN 0.248 nan 8.230 nan 0.000 0.439 260 A N -1.454 121.376 122.820 0.017 0.000 1.972 260 A HA -0.160 4.160 4.320 0.000 0.000 0.219 260 A C 2.201 179.750 177.584 -0.059 0.000 1.169 260 A CA 2.013 54.025 52.037 -0.041 0.000 0.635 260 A CB -1.194 17.783 19.000 -0.038 0.000 0.810 260 A HN 0.527 nan 8.150 nan 0.000 0.446 261 T N 0.395 114.937 114.554 -0.020 0.000 2.803 261 T HA -0.090 4.260 4.350 0.000 0.000 0.269 261 T C 1.701 176.392 174.700 -0.015 0.000 1.052 261 T CA 1.501 63.590 62.100 -0.018 0.000 1.136 261 T CB -0.304 68.566 68.868 0.004 0.000 0.864 261 T HN 0.416 nan 8.240 nan 0.000 0.467 262 L N 0.462 121.696 121.223 0.019 0.000 2.127 262 L HA 0.033 4.373 4.340 0.000 0.000 0.203 262 L C 2.511 179.340 176.870 -0.068 0.000 1.080 262 L CA 0.547 55.425 54.840 0.062 0.000 0.768 262 L CB -0.526 41.667 42.059 0.225 0.000 0.924 262 L HN 0.109 nan 8.230 nan 0.000 0.444 263 V N -0.512 119.270 119.914 -0.219 0.000 2.828 263 V HA -0.215 3.905 4.120 0.000 0.000 0.260 263 V C 2.285 178.170 176.094 -0.348 0.000 1.101 263 V CA 1.027 63.041 62.300 -0.476 0.000 1.123 263 V CB -0.503 31.044 31.823 -0.461 0.000 0.704 263 V HN 0.189 nan 8.190 nan 0.000 0.493 264 V N 0.566 120.353 119.914 -0.211 0.000 2.251 264 V HA -0.196 3.924 4.120 0.000 0.000 0.237 264 V C 2.066 178.092 176.094 -0.112 0.000 1.040 264 V CA 2.249 64.450 62.300 -0.165 0.000 1.005 264 V CB -0.804 30.953 31.823 -0.110 0.000 0.645 264 V HN 0.565 nan 8.190 nan 0.000 0.458 265 N N 0.537 119.200 118.700 -0.061 0.000 2.322 265 N HA -0.201 4.540 4.740 0.000 0.000 0.189 265 N C 1.535 177.037 175.510 -0.012 0.000 1.012 265 N CA 1.686 54.722 53.050 -0.023 0.000 0.880 265 N CB -0.162 38.330 38.487 0.008 0.000 0.967 265 N HN 0.707 nan 8.380 nan 0.000 0.439 266 T N -2.638 111.898 114.554 -0.030 0.000 3.148 266 T HA 0.139 4.489 4.350 0.000 0.000 0.253 266 T C 1.467 176.151 174.700 -0.026 0.000 1.134 266 T CA 0.241 62.342 62.100 0.002 0.000 1.051 266 T CB 0.237 69.121 68.868 0.027 0.000 0.959 266 T HN 0.000 nan 8.240 nan 0.000 0.525 267 M N 0.275 119.837 119.600 -0.062 0.000 2.730 267 M HA 0.454 4.934 4.480 0.000 0.000 0.258 267 M C 1.978 178.255 176.300 -0.039 0.000 1.279 267 M CA 0.509 55.775 55.300 -0.058 0.000 1.183 267 M CB 0.401 32.934 32.600 -0.110 0.000 1.291 267 M HN -0.029 nan 8.290 nan 0.000 0.518 268 R N -0.165 120.311 120.500 -0.041 0.000 2.319 268 R HA 0.242 4.582 4.340 0.000 0.000 0.204 268 R C 1.051 177.343 176.300 -0.013 0.000 0.954 268 R CA 0.655 56.738 56.100 -0.028 0.000 1.066 268 R CB -0.328 29.953 30.300 -0.032 0.000 0.991 268 R HN 0.593 nan 8.270 nan 0.000 0.486 269 G N 1.789 110.586 108.800 -0.005 0.000 2.205 269 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 269 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 269 G C 0.393 175.300 174.900 0.012 0.000 0.977 269 G CA 0.324 45.429 45.100 0.007 0.000 0.652 269 G HN 0.376 nan 8.290 nan 0.000 0.539 270 I N 1.379 121.954 120.570 0.008 0.000 2.352 270 I HA 0.345 4.515 4.170 0.000 0.000 0.303 270 I C 0.679 176.810 176.117 0.023 0.000 1.194 270 I CA -0.309 60.998 61.300 0.012 0.000 1.518 270 I CB 0.012 38.014 38.000 0.004 0.000 1.489 270 I HN 0.087 nan 8.210 nan 0.000 0.702 271 V N 4.864 124.797 119.914 0.032 0.000 3.418 271 V HA -0.219 3.901 4.120 0.000 0.000 0.479 271 V C 0.259 176.390 176.094 0.063 0.000 0.682 271 V CA 0.237 62.565 62.300 0.047 0.000 2.011 271 V CB -1.178 30.671 31.823 0.044 0.000 2.457 271 V HN 0.969 nan 8.190 nan 0.000 0.501 272 K N 5.021 125.465 120.400 0.073 0.000 2.211 272 K HA 0.846 5.166 4.320 0.000 0.000 0.275 272 K C -0.340 176.332 176.600 0.120 0.000 1.024 272 K CA -0.495 55.852 56.287 0.100 0.000 0.887 272 K CB 2.427 34.979 32.500 0.087 0.000 1.084 272 K HN 1.001 nan 8.250 nan 0.000 0.463 273 V N -1.621 118.396 119.914 0.172 0.000 3.156 273 V HA 0.957 5.077 4.120 0.000 0.000 0.310 273 V C -1.154 175.019 176.094 0.131 0.000 1.234 273 V CA -1.063 61.317 62.300 0.134 0.000 1.065 273 V CB 1.485 33.377 31.823 0.115 0.000 1.088 273 V HN 1.041 nan 8.190 nan 0.000 0.451 274 A N -0.085 122.644 122.820 -0.152 0.000 2.540 274 A HA 1.009 5.329 4.320 0.000 0.000 0.297 274 A C -0.604 176.662 177.584 -0.530 0.000 1.056 274 A CA -0.068 51.517 52.037 -0.753 0.000 0.700 274 A CB 1.301 20.029 19.000 -0.454 0.000 1.280 274 A HN 2.528 nan 8.150 nan 0.000 0.398 275 A N 0.918 123.322 122.820 -0.693 0.000 2.401 275 A HA 0.920 5.240 4.320 0.000 0.000 0.310 275 A C -0.341 177.149 177.584 -0.155 0.000 1.075 275 A CA -0.110 51.776 52.037 -0.252 0.000 0.746 275 A CB 1.468 20.402 19.000 -0.109 0.000 1.277 275 A HN 2.301 nan 8.150 nan 0.000 0.425 276 V N -1.027 118.878 119.914 -0.015 0.000 2.962 276 V HA 0.663 4.783 4.120 0.000 0.000 0.313 276 V C -0.314 175.840 176.094 0.099 0.000 1.099 276 V CA -1.145 61.191 62.300 0.061 0.000 0.971 276 V CB 1.541 33.423 31.823 0.099 0.000 1.028 276 V HN 0.968 nan 8.190 nan 0.000 0.430 277 K N 2.215 122.678 120.400 0.104 0.000 2.350 277 K HA 0.635 4.955 4.320 0.000 0.000 0.279 277 K C 0.573 177.234 176.600 0.101 0.000 1.027 277 K CA 0.336 56.677 56.287 0.090 0.000 0.969 277 K CB 1.006 33.554 32.500 0.080 0.000 0.954 277 K HN 1.262 nan 8.250 nan 0.000 0.474 278 A N 5.649 128.492 122.820 0.038 0.000 2.536 278 A HA 0.124 4.444 4.320 0.000 0.000 0.234 278 A C -2.132 175.433 177.584 -0.032 0.000 1.076 278 A CA -0.720 51.288 52.037 -0.048 0.000 0.769 278 A CB -0.462 18.505 19.000 -0.056 0.000 1.020 278 A HN 0.636 nan 8.150 nan 0.000 0.508 279 P HA 0.405 nan 4.420 nan 0.000 0.279 279 P C 0.689 177.994 177.300 0.009 0.000 1.239 279 P CA 1.291 64.356 63.100 -0.058 0.000 0.789 279 P CB 0.773 32.327 31.700 -0.244 0.000 0.933 280 G N 2.557 111.416 108.800 0.097 0.000 2.682 280 G HA2 -0.116 3.844 3.960 0.000 0.000 0.256 280 G HA3 -0.116 3.844 3.960 0.000 0.000 0.256 280 G C -0.745 174.315 174.900 0.266 0.000 1.333 280 G CA 0.290 45.499 45.100 0.181 0.000 0.904 280 G HN 0.774 nan 8.290 nan 0.000 0.569 281 F N -2.344 117.610 119.950 0.008 0.000 2.686 281 F HA 0.809 5.336 4.527 0.000 0.000 0.311 281 F C 0.697 176.503 175.800 0.010 0.000 1.128 281 F CA 0.151 58.156 58.000 0.008 0.000 0.946 281 F CB 1.092 40.102 39.000 0.017 0.000 1.336 281 F HN 2.561 nan 8.300 nan 0.000 0.457 282 G N 1.597 110.299 108.800 -0.163 0.000 2.642 282 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 282 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 282 G C 0.029 174.819 174.900 -0.184 0.000 1.338 282 G CA 0.133 45.074 45.100 -0.266 0.000 0.883 282 G HN 0.921 nan 8.290 nan 0.000 0.570 283 D N 0.334 120.632 120.400 -0.169 0.000 2.265 283 D HA -0.088 4.552 4.640 0.000 0.000 0.208 283 D C 2.492 178.721 176.300 -0.120 0.000 0.977 283 D CA 1.431 55.364 54.000 -0.113 0.000 0.871 283 D CB -0.063 40.682 40.800 -0.091 0.000 0.925 283 D HN 0.535 nan 8.370 nan 0.000 0.485 284 R N 0.421 120.818 120.500 -0.171 0.000 2.055 284 R HA 0.042 4.382 4.340 0.000 0.000 0.226 284 R C 2.416 178.649 176.300 -0.112 0.000 1.135 284 R CA 0.328 56.342 56.100 -0.144 0.000 0.959 284 R CB -0.224 29.970 30.300 -0.176 0.000 0.854 284 R HN 0.056 nan 8.270 nan 0.000 0.431 285 R N 1.947 122.382 120.500 -0.110 0.000 2.103 285 R HA -0.186 4.154 4.340 0.000 0.000 0.242 285 R C 1.807 178.063 176.300 -0.074 0.000 1.142 285 R CA 1.813 57.870 56.100 -0.071 0.000 0.960 285 R CB -0.050 30.236 30.300 -0.024 0.000 0.858 285 R HN 0.154 nan 8.270 nan 0.000 0.439 286 K N -0.381 119.979 120.400 -0.067 0.000 2.063 286 K HA -0.125 4.195 4.320 0.000 0.000 0.208 286 K C 2.068 178.632 176.600 -0.060 0.000 1.048 286 K CA 1.581 57.835 56.287 -0.056 0.000 0.928 286 K CB -0.132 32.339 32.500 -0.048 0.000 0.713 286 K HN 0.244 nan 8.250 nan 0.000 0.442 287 A N 0.970 123.750 122.820 -0.067 0.000 1.929 287 A HA -0.074 4.246 4.320 0.000 0.000 0.216 287 A C 2.072 179.614 177.584 -0.070 0.000 1.176 287 A CA 1.086 53.085 52.037 -0.063 0.000 0.628 287 A CB -0.336 18.625 19.000 -0.065 0.000 0.816 287 A HN 0.154 nan 8.150 nan 0.000 0.444 288 M N -0.510 119.039 119.600 -0.085 0.000 2.213 288 M HA -0.073 4.407 4.480 0.000 0.000 0.263 288 M C 2.025 178.250 176.300 -0.124 0.000 1.062 288 M CA 1.060 56.297 55.300 -0.104 0.000 1.105 288 M CB -0.472 32.055 32.600 -0.123 0.000 1.385 288 M HN 0.389 nan 8.290 nan 0.000 0.417 289 L N -0.248 120.906 121.223 -0.115 0.000 2.017 289 L HA -0.248 4.092 4.340 0.000 0.000 0.208 289 L C 2.625 179.449 176.870 -0.077 0.000 1.073 289 L CA 1.396 56.169 54.840 -0.111 0.000 0.745 289 L CB -0.632 41.377 42.059 -0.083 0.000 0.894 289 L HN 0.285 nan 8.230 nan 0.000 0.432 290 Q N 0.466 120.231 119.800 -0.059 0.000 2.152 290 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 290 Q C 1.548 177.525 176.000 -0.039 0.000 0.985 290 Q CA 1.995 57.773 55.803 -0.041 0.000 0.863 290 Q CB -0.177 28.540 28.738 -0.036 0.000 0.904 290 Q HN 0.414 nan 8.270 nan 0.000 0.422 291 D N -0.427 119.944 120.400 -0.049 0.000 2.087 291 D HA -0.161 4.479 4.640 0.000 0.000 0.192 291 D C 1.779 178.060 176.300 -0.032 0.000 0.993 291 D CA 1.666 55.643 54.000 -0.040 0.000 0.828 291 D CB -0.285 40.486 40.800 -0.048 0.000 0.968 291 D HN 0.333 nan 8.370 nan 0.000 0.448 292 I N 0.830 121.369 120.570 -0.051 0.000 2.248 292 I HA -0.319 3.851 4.170 0.000 0.000 0.248 292 I C 2.362 178.474 176.117 -0.009 0.000 1.107 292 I CA 1.089 62.371 61.300 -0.031 0.000 1.373 292 I CB -0.334 37.621 38.000 -0.075 0.000 1.055 292 I HN -0.026 nan 8.210 nan 0.000 0.418 293 A N 0.500 123.310 122.820 -0.017 0.000 1.858 293 A HA -0.215 4.105 4.320 0.000 0.000 0.216 293 A C 2.407 179.993 177.584 0.004 0.000 1.190 293 A CA 2.559 54.595 52.037 -0.003 0.000 0.617 293 A CB -1.125 17.869 19.000 -0.010 0.000 0.827 293 A HN 0.366 nan 8.150 nan 0.000 0.443 294 T N 0.416 114.968 114.554 -0.003 0.000 2.674 294 T HA -0.122 4.228 4.350 0.000 0.000 0.265 294 T C 1.829 176.532 174.700 0.005 0.000 1.039 294 T CA 1.296 63.396 62.100 0.000 0.000 1.150 294 T CB -0.377 68.488 68.868 -0.005 0.000 0.864 294 T HN 0.304 nan 8.240 nan 0.000 0.427 295 L N 2.028 123.254 121.223 0.005 0.000 2.187 295 L HA -0.077 4.263 4.340 0.000 0.000 0.213 295 L C 1.860 178.739 176.870 0.016 0.000 1.100 295 L CA 2.123 56.970 54.840 0.011 0.000 0.765 295 L CB -1.129 40.940 42.059 0.016 0.000 0.904 295 L HN 0.478 nan 8.230 nan 0.000 0.437 296 T N -3.670 110.896 114.554 0.020 0.000 3.182 296 T HA 0.373 4.723 4.350 0.000 0.000 0.277 296 T C 0.879 175.597 174.700 0.030 0.000 1.013 296 T CA 0.139 62.255 62.100 0.026 0.000 0.900 296 T CB -0.211 68.680 68.868 0.038 0.000 1.098 296 T HN 0.514 nan 8.240 nan 0.000 0.543 297 G N 0.002 108.817 108.800 0.024 0.000 2.402 297 G HA2 0.372 4.332 3.960 0.000 0.000 0.206 297 G HA3 0.372 4.332 3.960 0.000 0.000 0.206 297 G C 0.260 175.185 174.900 0.042 0.000 0.637 297 G CA -0.158 44.959 45.100 0.029 0.000 0.974 297 G HN 1.615 nan 8.290 nan 0.000 0.308 298 G N 0.285 109.105 108.800 0.033 0.000 2.317 298 G HA2 0.957 4.917 3.960 0.000 0.000 0.293 298 G HA3 0.957 4.917 3.960 0.000 0.000 0.293 298 G C -0.480 174.432 174.900 0.019 0.000 1.287 298 G CA 0.519 45.640 45.100 0.036 0.000 0.850 298 G HN 2.222 nan 8.290 nan 0.000 0.515 299 T N -2.109 112.454 114.554 0.015 0.000 2.909 299 T HA 0.744 5.094 4.350 0.000 0.000 0.299 299 T C 0.102 174.802 174.700 0.000 0.000 1.073 299 T CA -0.172 61.930 62.100 0.004 0.000 0.999 299 T CB 1.348 70.216 68.868 0.001 0.000 1.098 299 T HN 1.879 nan 8.240 nan 0.000 0.477 300 V N 0.122 120.032 119.914 -0.007 0.000 2.775 300 V HA 0.593 4.713 4.120 0.000 0.000 0.299 300 V C -0.069 176.019 176.094 -0.009 0.000 1.062 300 V CA -0.779 61.515 62.300 -0.010 0.000 1.063 300 V CB 0.100 31.912 31.823 -0.018 0.000 0.994 300 V HN 0.892 nan 8.190 nan 0.000 0.483 301 I N 4.503 125.068 120.570 -0.008 0.000 2.388 301 I HA 0.413 4.583 4.170 0.000 0.000 0.281 301 I C 0.152 176.265 176.117 -0.007 0.000 1.046 301 I CA -0.054 61.242 61.300 -0.007 0.000 1.187 301 I CB 1.199 39.195 38.000 -0.006 0.000 1.351 301 I HN 0.874 nan 8.210 nan 0.000 0.472 302 S N 2.654 118.350 115.700 -0.008 0.000 2.482 302 S HA 0.401 4.871 4.470 0.000 0.000 0.303 302 S C 0.555 175.152 174.600 -0.005 0.000 1.091 302 S CA -0.850 57.346 58.200 -0.007 0.000 1.057 302 S CB 2.072 65.266 63.200 -0.010 0.000 1.031 302 S HN 0.588 nan 8.310 nan 0.000 0.485 303 E N 1.646 121.844 120.200 -0.003 0.000 2.204 303 E HA -0.181 4.169 4.350 0.000 0.000 0.195 303 E C 1.197 177.796 176.600 -0.002 0.000 0.990 303 E CA 1.163 57.562 56.400 -0.001 0.000 0.821 303 E CB -0.175 29.526 29.700 0.001 0.000 0.750 303 E HN 0.808 nan 8.360 nan 0.000 0.477 304 E N 0.211 120.409 120.200 -0.003 0.000 2.339 304 E HA -0.179 4.171 4.350 0.000 0.000 0.201 304 E C 0.890 177.487 176.600 -0.005 0.000 1.015 304 E CA 0.744 57.141 56.400 -0.004 0.000 0.841 304 E CB -0.017 29.679 29.700 -0.007 0.000 0.754 304 E HN 0.376 nan 8.360 nan 0.000 0.508 305 I N -0.866 119.701 120.570 -0.005 0.000 3.241 305 I HA 0.193 4.363 4.170 0.000 0.000 0.333 305 I C 0.915 177.029 176.117 -0.004 0.000 1.534 305 I CA -0.129 61.168 61.300 -0.005 0.000 0.979 305 I CB 0.913 38.910 38.000 -0.006 0.000 1.497 305 I HN 0.109 nan 8.210 nan 0.000 0.530 306 G N 1.671 110.469 108.800 -0.003 0.000 2.302 306 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 306 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 306 G C 0.585 175.483 174.900 -0.003 0.000 0.995 306 G CA 0.128 45.226 45.100 -0.003 0.000 0.622 306 G HN 0.396 nan 8.290 nan 0.000 0.538 307 M N 1.303 120.900 119.600 -0.004 0.000 2.261 307 M HA 0.243 4.723 4.480 0.000 0.000 0.350 307 M C 0.645 176.943 176.300 -0.004 0.000 1.343 307 M CA 1.092 56.389 55.300 -0.005 0.000 1.003 307 M CB 0.220 32.817 32.600 -0.006 0.000 1.848 307 M HN 0.317 nan 8.290 nan 0.000 0.456 308 E N 2.322 122.519 120.200 -0.005 0.000 2.281 308 E HA 0.299 4.649 4.350 0.000 0.000 0.262 308 E C 0.327 176.923 176.600 -0.007 0.000 0.933 308 E CA -0.713 55.685 56.400 -0.005 0.000 0.809 308 E CB 1.657 31.355 29.700 -0.004 0.000 1.242 308 E HN 0.666 nan 8.360 nan 0.000 0.418 309 L N 1.078 122.297 121.223 -0.006 0.000 2.465 309 L HA -0.130 4.210 4.340 0.000 0.000 0.224 309 L C 1.489 178.351 176.870 -0.013 0.000 1.145 309 L CA 0.841 55.676 54.840 -0.009 0.000 0.834 309 L CB -0.199 41.857 42.059 -0.005 0.000 0.944 309 L HN 0.460 nan 8.230 nan 0.000 0.451 310 E N 0.311 120.504 120.200 -0.011 0.000 2.140 310 E HA -0.066 4.284 4.350 0.000 0.000 0.191 310 E C 1.243 177.834 176.600 -0.015 0.000 0.973 310 E CA 0.705 57.097 56.400 -0.013 0.000 0.829 310 E CB 0.059 29.753 29.700 -0.010 0.000 0.781 310 E HN 0.227 nan 8.360 nan 0.000 0.466 311 K N 0.648 121.040 120.400 -0.013 0.000 2.836 311 K HA 0.264 4.584 4.320 0.000 0.000 0.236 311 K C -0.436 176.154 176.600 -0.016 0.000 1.015 311 K CA 0.029 56.309 56.287 -0.013 0.000 1.194 311 K CB 0.219 32.713 32.500 -0.010 0.000 1.002 311 K HN -0.037 nan 8.250 nan 0.000 0.479 312 A N 1.086 123.893 122.820 -0.021 0.000 2.340 312 A HA 0.271 4.591 4.320 0.000 0.000 0.297 312 A C 0.740 178.301 177.584 -0.039 0.000 1.195 312 A CA -0.816 51.205 52.037 -0.027 0.000 0.769 312 A CB 0.551 19.535 19.000 -0.027 0.000 1.163 312 A HN 0.273 nan 8.150 nan 0.000 0.472 313 T N 0.893 115.424 114.554 -0.039 0.000 5.570 313 T HA 0.190 4.540 4.350 0.000 0.000 0.280 313 T C 1.184 175.835 174.700 -0.082 0.000 0.813 313 T CA 1.255 63.325 62.100 -0.050 0.000 1.702 313 T CB -0.217 68.630 68.868 -0.035 0.000 1.406 313 T HN 0.348 nan 8.240 nan 0.000 0.284 314 L N -0.596 120.575 121.223 -0.087 0.000 2.806 314 L HA 0.375 4.715 4.340 0.000 0.000 0.242 314 L C 2.532 179.356 176.870 -0.076 0.000 1.068 314 L CA 0.219 54.969 54.840 -0.148 0.000 0.923 314 L CB 0.104 42.055 42.059 -0.180 0.000 1.364 314 L HN 0.437 nan 8.230 nan 0.000 0.511 315 E N 0.564 120.751 120.200 -0.021 0.000 2.418 315 E HA -0.177 4.173 4.350 0.000 0.000 0.197 315 E C 1.328 177.938 176.600 0.017 0.000 1.026 315 E CA 0.919 57.331 56.400 0.021 0.000 0.862 315 E CB 0.046 29.758 29.700 0.021 0.000 0.799 315 E HN 0.298 nan 8.360 nan 0.000 0.518 316 D N -0.357 120.039 120.400 -0.006 0.000 2.269 316 D HA -0.067 4.573 4.640 0.000 0.000 0.208 316 D C 0.405 176.709 176.300 0.007 0.000 0.963 316 D CA 0.183 54.181 54.000 -0.003 0.000 0.864 316 D CB 0.093 40.884 40.800 -0.016 0.000 0.936 316 D HN 0.193 nan 8.370 nan 0.000 0.505 317 L N 0.565 121.790 121.223 0.002 0.000 2.453 317 L HA 0.378 4.718 4.340 0.000 0.000 0.261 317 L C 0.901 177.843 176.870 0.120 0.000 1.179 317 L CA 0.006 54.866 54.840 0.033 0.000 0.813 317 L CB 1.153 43.178 42.059 -0.056 0.000 1.110 317 L HN -0.117 nan 8.230 nan 0.000 0.466 318 G N 1.561 110.449 108.800 0.146 0.000 2.502 318 G HA2 0.515 4.475 3.960 0.000 0.000 0.305 318 G HA3 0.515 4.475 3.960 0.000 0.000 0.305 318 G C -1.373 173.653 174.900 0.210 0.000 1.190 318 G CA -0.269 44.917 45.100 0.143 0.000 0.933 318 G HN 0.709 nan 8.290 nan 0.000 0.503 319 Q N -0.964 118.894 119.800 0.098 0.000 2.378 319 Q HA 0.541 4.881 4.340 0.000 0.000 0.262 319 Q C -1.479 174.498 176.000 -0.039 0.000 0.978 319 Q CA -0.736 55.060 55.803 -0.011 0.000 0.918 319 Q CB 1.842 30.540 28.738 -0.066 0.000 1.415 319 Q HN 0.990 nan 8.270 nan 0.000 0.409 320 A N 2.854 125.633 122.820 -0.068 0.000 2.556 320 A HA 0.424 4.744 4.320 0.000 0.000 0.294 320 A C -0.277 177.265 177.584 -0.070 0.000 1.091 320 A CA -0.622 51.387 52.037 -0.047 0.000 0.704 320 A CB 1.855 20.848 19.000 -0.012 0.000 1.300 320 A HN 0.814 nan 8.150 nan 0.000 0.406 321 K N -0.448 119.921 120.400 -0.052 0.000 2.442 321 K HA -0.008 4.312 4.320 0.000 0.000 0.198 321 K C 0.402 176.975 176.600 -0.045 0.000 1.042 321 K CA 1.227 57.482 56.287 -0.054 0.000 0.958 321 K CB -0.006 32.471 32.500 -0.038 0.000 0.766 321 K HN 0.597 nan 8.250 nan 0.000 0.474 322 R N -0.564 119.915 120.500 -0.035 0.000 3.513 322 R HA 0.075 4.415 4.340 0.000 0.000 0.243 322 R C -1.833 174.456 176.300 -0.018 0.000 1.033 322 R CA -0.517 55.567 56.100 -0.026 0.000 1.083 322 R CB 1.032 31.319 30.300 -0.022 0.000 1.246 322 R HN -0.040 nan 8.270 nan 0.000 0.526 323 V N 0.443 120.348 119.914 -0.015 0.000 3.001 323 V HA 0.942 5.062 4.120 0.000 0.000 0.314 323 V C -1.233 174.849 176.094 -0.019 0.000 1.099 323 V CA -0.649 61.641 62.300 -0.016 0.000 0.989 323 V CB 2.330 34.149 31.823 -0.007 0.000 1.040 323 V HN 0.435 nan 8.190 nan 0.000 0.434 324 V N 4.244 124.136 119.914 -0.036 0.000 2.567 324 V HA 0.551 4.671 4.120 0.000 0.000 0.298 324 V C -0.645 175.420 176.094 -0.048 0.000 1.047 324 V CA -0.142 62.142 62.300 -0.027 0.000 0.880 324 V CB 1.539 33.347 31.823 -0.023 0.000 1.009 324 V HN 0.861 nan 8.190 nan 0.000 0.429 325 I N 6.062 126.628 120.570 -0.007 0.000 2.436 325 I HA 0.531 4.701 4.170 0.000 0.000 0.289 325 I C 0.029 176.207 176.117 0.102 0.000 1.010 325 I CA -0.393 60.907 61.300 -0.000 0.000 1.098 325 I CB 1.907 39.923 38.000 0.027 0.000 1.266 325 I HN 0.797 nan 8.210 nan 0.000 0.434 326 N N 5.837 124.553 118.700 0.028 0.000 3.124 326 N HA 0.259 4.999 4.740 0.000 0.000 0.350 326 N C 0.699 176.036 175.510 -0.288 0.000 1.411 326 N CA -0.735 52.362 53.050 0.079 0.000 0.729 326 N CB 0.785 39.292 38.487 0.033 0.000 1.379 326 N HN 0.450 nan 8.380 nan 0.000 0.599 327 K N -0.418 119.783 120.400 -0.331 0.000 2.147 327 K HA -0.157 4.163 4.320 0.000 0.000 0.205 327 K C -0.535 175.726 176.600 -0.565 0.000 1.049 327 K CA 2.249 58.099 56.287 -0.728 0.000 0.936 327 K CB -0.198 32.168 32.500 -0.223 0.000 0.722 327 K HN 0.710 nan 8.250 nan 0.000 0.446 328 D N -1.311 118.904 120.400 -0.309 0.000 2.996 328 D HA 0.117 4.757 4.640 0.000 0.000 0.343 328 D C -1.131 175.080 176.300 -0.148 0.000 1.574 328 D CA -0.469 53.410 54.000 -0.201 0.000 0.773 328 D CB 0.919 41.646 40.800 -0.121 0.000 1.241 328 D HN -0.154 nan 8.370 nan 0.000 0.469 329 T N -0.027 114.416 114.554 -0.185 0.000 3.705 329 T HA 0.412 4.762 4.350 0.000 0.000 0.342 329 T C -0.991 173.544 174.700 -0.275 0.000 1.043 329 T CA -0.444 61.540 62.100 -0.194 0.000 1.071 329 T CB 1.818 70.613 68.868 -0.121 0.000 1.124 329 T HN -0.068 nan 8.240 nan 0.000 0.467 330 T N 2.625 116.874 114.554 -0.509 0.000 2.794 330 T HA 0.684 5.034 4.350 0.000 0.000 0.280 330 T C -0.081 174.236 174.700 -0.638 0.000 0.987 330 T CA -0.547 61.163 62.100 -0.649 0.000 0.993 330 T CB 1.436 69.611 68.868 -1.155 0.000 0.939 330 T HN 0.626 nan 8.240 nan 0.000 0.449 331 T N 3.778 118.134 114.554 -0.330 0.000 2.985 331 T HA 0.522 4.872 4.350 0.000 0.000 0.315 331 T C -0.433 174.214 174.700 -0.089 0.000 1.001 331 T CA -0.688 61.298 62.100 -0.189 0.000 1.016 331 T CB -0.107 68.687 68.868 -0.123 0.000 0.993 331 T HN 0.481 nan 8.240 nan 0.000 0.454 332 I N 5.689 126.243 120.570 -0.025 0.000 2.441 332 I HA 0.417 4.587 4.170 0.000 0.000 0.287 332 I C 0.006 176.127 176.117 0.008 0.000 1.049 332 I CA -0.648 60.662 61.300 0.018 0.000 1.381 332 I CB 1.058 39.105 38.000 0.079 0.000 1.409 332 I HN 0.565 nan 8.210 nan 0.000 0.523 333 I N 5.528 126.096 120.570 -0.002 0.000 2.418 333 I HA 0.262 4.432 4.170 0.000 0.000 0.287 333 I C -0.654 175.458 176.117 -0.008 0.000 1.008 333 I CA -0.601 60.695 61.300 -0.007 0.000 1.104 333 I CB 1.516 39.507 38.000 -0.015 0.000 1.264 333 I HN 0.585 nan 8.210 nan 0.000 0.438 334 D N 4.829 125.226 120.400 -0.005 0.000 4.733 334 D HA -0.113 4.527 4.640 0.000 0.000 0.239 334 D C -0.259 176.036 176.300 -0.008 0.000 1.075 334 D CA 0.899 54.894 54.000 -0.008 0.000 1.258 334 D CB 0.129 40.921 40.800 -0.014 0.000 0.761 334 D HN 0.851 nan 8.370 nan 0.000 0.378 335 G N 1.689 110.489 108.800 -0.001 0.000 2.371 335 G HA2 0.486 4.446 3.960 0.000 0.000 0.326 335 G HA3 0.486 4.446 3.960 0.000 0.000 0.326 335 G C 1.201 176.099 174.900 -0.003 0.000 1.127 335 G CA -0.536 44.564 45.100 0.001 0.000 0.885 335 G HN 0.359 nan 8.290 nan 0.000 0.477 336 V N 2.085 121.996 119.914 -0.005 0.000 3.541 336 V HA 0.051 4.171 4.120 0.000 0.000 0.272 336 V C 1.933 178.030 176.094 0.004 0.000 1.215 336 V CA 0.544 62.841 62.300 -0.004 0.000 1.176 336 V CB -1.202 30.617 31.823 -0.006 0.000 0.854 336 V HN 0.759 nan 8.190 nan 0.000 0.496 337 G N 0.882 109.686 108.800 0.006 0.000 2.353 337 G HA2 0.113 4.073 3.960 0.000 0.000 0.239 337 G HA3 0.113 4.073 3.960 0.000 0.000 0.239 337 G C 0.046 174.949 174.900 0.005 0.000 1.295 337 G CA -0.348 44.757 45.100 0.008 0.000 0.884 337 G HN 0.332 nan 8.290 nan 0.000 0.537 338 E N 2.209 122.412 120.200 0.005 0.000 2.415 338 E HA -0.028 4.322 4.350 0.000 0.000 0.260 338 E C 1.351 177.952 176.600 0.002 0.000 1.016 338 E CA -0.076 56.326 56.400 0.003 0.000 0.924 338 E CB 0.731 30.434 29.700 0.004 0.000 0.961 338 E HN 0.617 nan 8.360 nan 0.000 0.459 339 E N 2.120 122.321 120.200 0.001 0.000 2.333 339 E HA -0.215 4.135 4.350 0.000 0.000 0.200 339 E C 1.261 177.861 176.600 -0.001 0.000 1.010 339 E CA 1.227 57.627 56.400 -0.000 0.000 0.841 339 E CB -0.032 29.667 29.700 -0.001 0.000 0.757 339 E HN 0.503 nan 8.360 nan 0.000 0.508 340 A N 0.718 123.537 122.820 -0.000 0.000 2.115 340 A HA 0.402 4.722 4.320 0.000 0.000 0.211 340 A C 2.284 179.867 177.584 -0.001 0.000 1.169 340 A CA 0.746 52.783 52.037 -0.001 0.000 0.787 340 A CB 0.087 19.087 19.000 -0.001 0.000 0.858 340 A HN 0.239 nan 8.150 nan 0.000 0.474 341 A N 0.286 123.106 122.820 -0.000 0.000 1.898 341 A HA 0.091 4.411 4.320 0.000 0.000 0.214 341 A C 2.006 179.588 177.584 -0.002 0.000 1.183 341 A CA 1.173 53.209 52.037 -0.001 0.000 0.622 341 A CB -0.487 18.513 19.000 0.001 0.000 0.824 341 A HN 0.423 nan 8.150 nan 0.000 0.444 342 I N -0.661 119.908 120.570 -0.001 0.000 2.142 342 I HA -0.274 3.896 4.170 0.000 0.000 0.240 342 I C 2.722 178.836 176.117 -0.004 0.000 1.078 342 I CA 1.794 63.092 61.300 -0.002 0.000 1.343 342 I CB -0.345 37.655 38.000 -0.000 0.000 1.046 342 I HN 0.356 nan 8.210 nan 0.000 0.405 343 Q N 1.475 121.273 119.800 -0.003 0.000 2.248 343 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 343 Q C 1.965 177.962 176.000 -0.005 0.000 0.984 343 Q CA 2.060 57.861 55.803 -0.004 0.000 0.875 343 Q CB -0.723 28.013 28.738 -0.003 0.000 0.910 343 Q HN 0.513 nan 8.270 nan 0.000 0.433 344 G N -0.591 108.206 108.800 -0.005 0.000 2.511 344 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 344 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 344 G C 1.540 176.435 174.900 -0.008 0.000 1.133 344 G CA 0.595 45.691 45.100 -0.006 0.000 0.792 344 G HN 0.324 nan 8.290 nan 0.000 0.539 345 R N 0.401 120.896 120.500 -0.008 0.000 2.075 345 R HA 0.062 4.402 4.340 0.000 0.000 0.226 345 R C 2.430 178.722 176.300 -0.013 0.000 1.114 345 R CA 1.113 57.206 56.100 -0.011 0.000 0.972 345 R CB -0.863 29.430 30.300 -0.012 0.000 0.869 345 R HN 0.124 nan 8.270 nan 0.000 0.437 346 V N 1.383 121.291 119.914 -0.011 0.000 2.688 346 V HA -0.228 3.892 4.120 0.000 0.000 0.256 346 V C 2.266 178.353 176.094 -0.012 0.000 1.084 346 V CA 1.713 64.006 62.300 -0.012 0.000 1.103 346 V CB -0.998 30.819 31.823 -0.009 0.000 0.688 346 V HN 0.525 nan 8.190 nan 0.000 0.480 347 A N -0.537 122.277 122.820 -0.011 0.000 1.841 347 A HA -0.263 4.057 4.320 0.000 0.000 0.214 347 A C 2.196 179.772 177.584 -0.012 0.000 1.195 347 A CA 1.828 53.859 52.037 -0.010 0.000 0.611 347 A CB -0.531 18.464 19.000 -0.009 0.000 0.835 347 A HN 0.549 nan 8.150 nan 0.000 0.443 348 Q N -0.486 119.306 119.800 -0.013 0.000 2.045 348 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 348 Q C 2.102 178.090 176.000 -0.019 0.000 0.991 348 Q CA 1.867 57.661 55.803 -0.016 0.000 0.851 348 Q CB -0.451 28.277 28.738 -0.017 0.000 0.911 348 Q HN 0.752 nan 8.270 nan 0.000 0.418 349 I N 0.150 120.708 120.570 -0.021 0.000 2.335 349 I HA -0.272 3.898 4.170 0.000 0.000 0.251 349 I C 2.202 178.305 176.117 -0.023 0.000 1.129 349 I CA 1.157 62.442 61.300 -0.025 0.000 1.402 349 I CB -0.253 37.731 38.000 -0.026 0.000 1.069 349 I HN 0.139 nan 8.210 nan 0.000 0.424 350 R N -0.014 120.475 120.500 -0.018 0.000 2.276 350 R HA -0.054 4.286 4.340 0.000 0.000 0.203 350 R C 2.222 178.513 176.300 -0.015 0.000 1.017 350 R CA 0.454 56.544 56.100 -0.017 0.000 1.010 350 R CB 0.068 30.360 30.300 -0.013 0.000 0.900 350 R HN 0.396 nan 8.270 nan 0.000 0.469 351 Q N 0.505 120.296 119.800 -0.015 0.000 2.061 351 Q HA -0.083 4.257 4.340 0.000 0.000 0.195 351 Q C 1.839 177.830 176.000 -0.015 0.000 0.967 351 Q CA 1.251 57.046 55.803 -0.013 0.000 0.829 351 Q CB 0.061 28.791 28.738 -0.013 0.000 0.900 351 Q HN 0.397 nan 8.270 nan 0.000 0.450 352 Q N 0.236 120.025 119.800 -0.019 0.000 2.368 352 Q HA -0.096 4.244 4.340 0.000 0.000 0.210 352 Q C 1.969 177.955 176.000 -0.023 0.000 0.982 352 Q CA 0.701 56.491 55.803 -0.022 0.000 0.884 352 Q CB -0.078 28.644 28.738 -0.028 0.000 0.933 352 Q HN 0.379 nan 8.270 nan 0.000 0.460 353 I N 0.333 120.890 120.570 -0.022 0.000 2.333 353 I HA -0.205 3.965 4.170 0.000 0.000 0.246 353 I C 2.074 178.181 176.117 -0.016 0.000 1.106 353 I CA 0.750 62.037 61.300 -0.022 0.000 1.411 353 I CB -0.115 37.872 38.000 -0.021 0.000 1.082 353 I HN 0.175 nan 8.210 nan 0.000 0.420 354 E N 1.265 121.457 120.200 -0.013 0.000 2.047 354 E HA -0.179 4.171 4.350 0.000 0.000 0.191 354 E C 1.220 177.816 176.600 -0.008 0.000 0.987 354 E CA 1.033 57.427 56.400 -0.009 0.000 0.799 354 E CB -0.366 29.330 29.700 -0.008 0.000 0.752 354 E HN 0.568 nan 8.360 nan 0.000 0.449 355 E N 0.950 121.144 120.200 -0.009 0.000 2.379 355 E HA 0.206 4.556 4.350 0.000 0.000 0.209 355 E C -0.334 176.261 176.600 -0.008 0.000 1.284 355 E CA -0.237 56.159 56.400 -0.008 0.000 1.333 355 E CB -0.003 29.692 29.700 -0.009 0.000 1.307 355 E HN 0.051 nan 8.360 nan 0.000 0.441 356 A N 1.525 124.341 122.820 -0.007 0.000 2.341 356 A HA 0.179 4.499 4.320 0.000 0.000 0.326 356 A C 0.819 178.405 177.584 0.003 0.000 1.402 356 A CA -0.777 51.257 52.037 -0.005 0.000 0.957 356 A CB 0.088 19.081 19.000 -0.011 0.000 1.151 356 A HN 0.199 nan 8.150 nan 0.000 0.533 357 T N -0.557 114.002 114.554 0.007 0.000 3.418 357 T HA 0.447 4.797 4.350 0.000 0.000 0.239 357 T C 0.318 175.031 174.700 0.020 0.000 0.905 357 T CA 0.335 62.442 62.100 0.011 0.000 0.929 357 T CB -0.754 68.120 68.868 0.010 0.000 1.121 357 T HN 0.829 nan 8.240 nan 0.000 0.608 358 S N -0.980 114.735 115.700 0.025 0.000 2.655 358 S HA 0.299 4.769 4.470 0.000 0.000 0.266 358 S C -0.586 174.039 174.600 0.043 0.000 1.149 358 S CA -0.476 57.750 58.200 0.043 0.000 0.818 358 S CB 1.423 64.663 63.200 0.067 0.000 1.130 358 S HN 0.275 nan 8.310 nan 0.000 0.476 359 D N -0.427 120.013 120.400 0.068 0.000 2.566 359 D HA -0.004 4.636 4.640 0.000 0.000 0.253 359 D C 1.584 177.935 176.300 0.084 0.000 0.992 359 D CA 0.538 54.575 54.000 0.062 0.000 0.940 359 D CB -0.245 40.593 40.800 0.064 0.000 1.095 359 D HN 0.529 nan 8.370 nan 0.000 0.480 360 Y N 2.392 122.694 120.300 0.003 0.000 2.081 360 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 360 Y C 1.471 177.370 175.900 -0.001 0.000 1.163 360 Y CA 2.553 60.655 58.100 0.004 0.000 1.135 360 Y CB -0.629 37.836 38.460 0.007 0.000 0.970 360 Y HN -0.073 nan 8.280 nan 0.000 0.498 361 D N -0.488 119.910 120.400 -0.004 0.000 2.315 361 D HA -0.172 4.468 4.640 0.000 0.000 0.211 361 D C 2.151 178.373 176.300 -0.130 0.000 0.977 361 D CA 1.327 55.266 54.000 -0.102 0.000 0.894 361 D CB -0.175 40.629 40.800 0.008 0.000 0.910 361 D HN 0.402 nan 8.370 nan 0.000 0.490 362 R N 0.366 120.810 120.500 -0.094 0.000 2.055 362 R HA 0.011 4.351 4.340 0.000 0.000 0.221 362 R C 1.862 178.102 176.300 -0.101 0.000 1.154 362 R CA 0.576 56.631 56.100 -0.075 0.000 0.975 362 R CB 0.103 30.383 30.300 -0.033 0.000 0.869 362 R HN 0.064 nan 8.270 nan 0.000 0.437 363 E N 0.559 120.698 120.200 -0.103 0.000 2.136 363 E HA -0.254 4.096 4.350 0.000 0.000 0.202 363 E C 1.919 178.437 176.600 -0.136 0.000 1.019 363 E CA 1.391 57.734 56.400 -0.096 0.000 0.819 363 E CB 0.056 29.713 29.700 -0.071 0.000 0.739 363 E HN 0.145 nan 8.360 nan 0.000 0.458 364 K N 0.461 120.715 120.400 -0.244 0.000 2.103 364 K HA -0.110 4.210 4.320 0.000 0.000 0.207 364 K C 2.131 178.646 176.600 -0.142 0.000 1.048 364 K CA 0.829 56.976 56.287 -0.233 0.000 0.930 364 K CB -0.310 31.965 32.500 -0.376 0.000 0.716 364 K HN 0.256 nan 8.250 nan 0.000 0.444 365 L N 0.830 121.977 121.223 -0.127 0.000 2.376 365 L HA -0.124 4.216 4.340 0.000 0.000 0.219 365 L C 2.349 179.183 176.870 -0.060 0.000 1.133 365 L CA 0.806 55.596 54.840 -0.084 0.000 0.816 365 L CB -0.223 41.792 42.059 -0.072 0.000 0.933 365 L HN 0.251 nan 8.230 nan 0.000 0.449 366 Q N -0.245 119.520 119.800 -0.059 0.000 2.163 366 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 366 Q C 1.882 177.863 176.000 -0.032 0.000 0.954 366 Q CA 0.832 56.612 55.803 -0.039 0.000 0.851 366 Q CB 0.116 28.835 28.738 -0.033 0.000 0.928 366 Q HN 0.513 nan 8.270 nan 0.000 0.459 367 E N 0.701 120.878 120.200 -0.039 0.000 2.118 367 E HA -0.184 4.166 4.350 0.000 0.000 0.195 367 E C 2.062 178.651 176.600 -0.018 0.000 0.992 367 E CA 0.763 57.149 56.400 -0.024 0.000 0.804 367 E CB 0.060 29.745 29.700 -0.026 0.000 0.741 367 E HN 0.208 nan 8.360 nan 0.000 0.458 368 R N 0.256 120.738 120.500 -0.031 0.000 2.066 368 R HA -0.123 4.217 4.340 0.000 0.000 0.232 368 R C 2.659 178.948 176.300 -0.018 0.000 1.131 368 R CA 1.615 57.699 56.100 -0.026 0.000 0.955 368 R CB -0.454 29.822 30.300 -0.040 0.000 0.851 368 R HN 0.216 nan 8.270 nan 0.000 0.432 369 V N -1.866 118.036 119.914 -0.020 0.000 2.515 369 V HA -0.037 4.083 4.120 0.000 0.000 0.250 369 V C 2.323 178.412 176.094 -0.008 0.000 1.058 369 V CA 1.576 63.868 62.300 -0.014 0.000 1.064 369 V CB -0.946 30.867 31.823 -0.016 0.000 0.675 369 V HN 0.210 nan 8.190 nan 0.000 0.461 370 A N 0.911 123.727 122.820 -0.007 0.000 1.908 370 A HA -0.204 4.116 4.320 0.000 0.000 0.218 370 A C 2.348 179.934 177.584 0.004 0.000 1.181 370 A CA 2.381 54.416 52.037 -0.002 0.000 0.627 370 A CB -0.531 18.468 19.000 -0.002 0.000 0.818 370 A HN 0.636 nan 8.150 nan 0.000 0.445 371 K N -1.159 119.246 120.400 0.008 0.000 1.991 371 K HA -0.011 4.309 4.320 0.000 0.000 0.207 371 K C 1.770 178.380 176.600 0.017 0.000 1.045 371 K CA 1.178 57.477 56.287 0.020 0.000 0.937 371 K CB -0.425 32.096 32.500 0.034 0.000 0.720 371 K HN 0.326 nan 8.250 nan 0.000 0.438 372 L N 0.540 121.769 121.223 0.010 0.000 2.450 372 L HA -0.100 4.240 4.340 0.000 0.000 0.224 372 L C 1.604 178.476 176.870 0.003 0.000 1.149 372 L CA 1.298 56.142 54.840 0.006 0.000 0.816 372 L CB -0.275 41.783 42.059 -0.002 0.000 0.932 372 L HN 0.173 nan 8.230 nan 0.000 0.449 373 A N -2.293 120.528 122.820 0.002 0.000 2.138 373 A HA 0.380 4.700 4.320 0.000 0.000 0.203 373 A C 2.093 179.677 177.584 0.000 0.000 1.286 373 A CA 0.397 52.433 52.037 -0.000 0.000 0.929 373 A CB -0.625 18.373 19.000 -0.003 0.000 0.975 373 A HN 0.324 nan 8.150 nan 0.000 0.480 374 G N -0.105 108.696 108.800 0.002 0.000 2.534 374 G HA2 0.372 4.332 3.960 0.000 0.000 0.217 374 G HA3 0.372 4.332 3.960 0.000 0.000 0.217 374 G C 1.177 176.078 174.900 0.000 0.000 1.128 374 G CA 0.785 45.885 45.100 0.000 0.000 0.784 374 G HN 1.587 nan 8.290 nan 0.000 0.542 375 G N -1.373 107.429 108.800 0.003 0.000 2.682 375 G HA2 -0.073 3.887 3.960 0.000 0.000 0.256 375 G HA3 -0.073 3.887 3.960 0.000 0.000 0.256 375 G C -0.450 174.450 174.900 0.000 0.000 1.333 375 G CA -0.058 45.044 45.100 0.003 0.000 0.904 375 G HN 1.030 nan 8.290 nan 0.000 0.569 376 V N 0.046 119.958 119.914 -0.004 0.000 2.709 376 V HA 0.756 4.876 4.120 0.000 0.000 0.308 376 V C 0.767 176.854 176.094 -0.012 0.000 1.062 376 V CA -0.176 62.118 62.300 -0.009 0.000 0.901 376 V CB 1.444 33.261 31.823 -0.011 0.000 1.003 376 V HN 2.070 nan 8.190 nan 0.000 0.425 377 A N 3.381 126.191 122.820 -0.017 0.000 2.354 377 A HA 0.747 5.067 4.320 0.000 0.000 0.269 377 A C -0.444 177.128 177.584 -0.020 0.000 1.109 377 A CA -0.313 51.714 52.037 -0.017 0.000 0.800 377 A CB 0.856 19.844 19.000 -0.020 0.000 1.045 377 A HN 0.932 nan 8.150 nan 0.000 0.489 378 V N 4.680 124.584 119.914 -0.017 0.000 2.443 378 V HA 0.194 4.314 4.120 0.000 0.000 0.272 378 V C -0.339 175.746 176.094 -0.015 0.000 1.002 378 V CA -0.076 62.214 62.300 -0.017 0.000 0.840 378 V CB 0.545 32.359 31.823 -0.015 0.000 1.042 378 V HN 0.757 nan 8.190 nan 0.000 0.446 379 I N 3.791 124.351 120.570 -0.017 0.000 2.556 379 I HA 0.257 4.427 4.170 0.000 0.000 0.284 379 I C 0.469 176.579 176.117 -0.012 0.000 1.114 379 I CA 0.145 61.437 61.300 -0.014 0.000 1.418 379 I CB 0.606 38.597 38.000 -0.016 0.000 1.394 379 I HN 0.437 nan 8.210 nan 0.000 0.552 380 K N 6.073 126.467 120.400 -0.009 0.000 2.464 380 K HA 0.384 4.704 4.320 0.000 0.000 0.252 380 K C -0.955 175.641 176.600 -0.006 0.000 1.000 380 K CA -0.664 55.619 56.287 -0.008 0.000 0.951 380 K CB 1.686 34.182 32.500 -0.007 0.000 1.183 380 K HN 0.335 nan 8.250 nan 0.000 0.445 381 V N 2.404 122.315 119.914 -0.005 0.000 2.540 381 V HA 0.079 4.199 4.120 0.000 0.000 0.297 381 V C 0.950 177.042 176.094 -0.003 0.000 1.024 381 V CA -0.000 62.297 62.300 -0.004 0.000 1.105 381 V CB 0.603 32.425 31.823 -0.002 0.000 0.938 381 V HN 0.864 nan 8.190 nan 0.000 0.482 382 G N 2.867 111.665 108.800 -0.003 0.000 2.432 382 G HA2 0.845 4.805 3.960 0.000 0.000 0.331 382 G HA3 0.845 4.805 3.960 0.000 0.000 0.331 382 G C -0.531 174.367 174.900 -0.002 0.000 1.170 382 G CA 0.050 45.148 45.100 -0.003 0.000 0.943 382 G HN 1.173 nan 8.290 nan 0.000 0.483 383 A N -0.313 122.506 122.820 -0.002 0.000 2.534 383 A HA 0.845 5.165 4.320 0.000 0.000 0.300 383 A C 0.856 178.439 177.584 -0.001 0.000 1.223 383 A CA 0.434 52.470 52.037 -0.001 0.000 0.666 383 A CB 0.507 19.507 19.000 -0.001 0.000 1.316 383 A HN 1.742 nan 8.150 nan 0.000 0.468 384 A N -0.928 121.891 122.820 -0.001 0.000 1.943 384 A HA 0.463 4.783 4.320 0.000 0.000 0.213 384 A C 1.230 178.813 177.584 -0.001 0.000 1.181 384 A CA 2.163 54.199 52.037 -0.001 0.000 0.653 384 A CB -0.524 18.475 19.000 -0.001 0.000 0.833 384 A HN 1.944 nan 8.150 nan 0.000 0.451 385 T N -4.493 110.060 114.554 -0.001 0.000 2.907 385 T HA 0.454 4.804 4.350 0.000 0.000 0.290 385 T C 0.561 175.261 174.700 -0.000 0.000 1.066 385 T CA 0.086 62.186 62.100 -0.001 0.000 1.012 385 T CB 1.803 70.671 68.868 -0.000 0.000 1.184 385 T HN 0.213 nan 8.240 nan 0.000 0.522 386 E N -0.020 120.180 120.200 -0.000 0.000 2.051 386 E HA -0.134 4.216 4.350 0.000 0.000 0.192 386 E C 1.934 178.534 176.600 0.000 0.000 0.991 386 E CA 1.444 57.844 56.400 0.000 0.000 0.799 386 E CB -0.221 29.479 29.700 0.000 0.000 0.748 386 E HN 0.519 nan 8.360 nan 0.000 0.449 387 V N 1.599 121.513 119.914 0.000 0.000 2.233 387 V HA -0.287 3.833 4.120 0.000 0.000 0.247 387 V C 2.291 178.385 176.094 0.001 0.000 1.050 387 V CA 2.270 64.571 62.300 0.001 0.000 1.010 387 V CB -0.688 31.135 31.823 0.001 0.000 0.637 387 V HN 0.321 nan 8.190 nan 0.000 0.444 388 E N -0.601 119.599 120.200 0.000 0.000 2.086 388 E HA -0.312 4.038 4.350 0.000 0.000 0.200 388 E C 2.188 178.789 176.600 0.000 0.000 1.012 388 E CA 1.950 58.349 56.400 -0.000 0.000 0.812 388 E CB -0.258 29.442 29.700 -0.000 0.000 0.743 388 E HN 0.445 nan 8.360 nan 0.000 0.453 389 M N 1.142 120.742 119.600 0.000 0.000 2.091 389 M HA -0.175 4.305 4.480 0.000 0.000 0.259 389 M C 1.890 178.191 176.300 0.001 0.000 1.076 389 M CA 1.632 56.932 55.300 0.000 0.000 1.111 389 M CB -0.481 32.119 32.600 -0.000 0.000 1.291 389 M HN -0.148 nan 8.290 nan 0.000 0.417 390 K N 0.481 120.882 120.400 0.002 0.000 2.242 390 K HA -0.219 4.101 4.320 0.000 0.000 0.206 390 K C 1.919 178.521 176.600 0.003 0.000 1.045 390 K CA 1.402 57.691 56.287 0.003 0.000 0.930 390 K CB -0.554 31.948 32.500 0.003 0.000 0.726 390 K HN 0.506 nan 8.250 nan 0.000 0.462 391 E N 1.071 121.273 120.200 0.003 0.000 2.060 391 E HA -0.112 4.238 4.350 0.000 0.000 0.189 391 E C 1.931 178.534 176.600 0.004 0.000 0.974 391 E CA 0.928 57.330 56.400 0.003 0.000 0.808 391 E CB 0.082 29.783 29.700 0.002 0.000 0.768 391 E HN 0.209 nan 8.360 nan 0.000 0.453 392 K N 1.199 121.600 120.400 0.003 0.000 2.026 392 K HA -0.171 4.149 4.320 0.000 0.000 0.208 392 K C 2.268 178.870 176.600 0.004 0.000 1.048 392 K CA 1.711 58.000 56.287 0.003 0.000 0.929 392 K CB -0.188 32.313 32.500 0.001 0.000 0.713 392 K HN -0.081 nan 8.250 nan 0.000 0.439 393 K N 0.003 120.405 120.400 0.004 0.000 2.362 393 K HA -0.141 4.179 4.320 0.000 0.000 0.202 393 K C 1.489 178.095 176.600 0.010 0.000 1.045 393 K CA 1.187 57.477 56.287 0.005 0.000 0.936 393 K CB -0.061 32.442 32.500 0.004 0.000 0.747 393 K HN 0.262 nan 8.250 nan 0.000 0.467 394 A N 0.655 123.481 122.820 0.010 0.000 2.030 394 A HA 0.044 4.364 4.320 0.000 0.000 0.215 394 A C 1.912 179.507 177.584 0.018 0.000 1.164 394 A CA 0.360 52.406 52.037 0.015 0.000 0.697 394 A CB -0.052 18.954 19.000 0.010 0.000 0.827 394 A HN 0.266 nan 8.150 nan 0.000 0.457 395 R N -0.806 119.702 120.500 0.013 0.000 2.075 395 R HA 0.028 4.368 4.340 0.000 0.000 0.220 395 R C 1.902 178.212 176.300 0.017 0.000 1.118 395 R CA 1.158 57.267 56.100 0.014 0.000 0.986 395 R CB -0.310 29.995 30.300 0.008 0.000 0.884 395 R HN 0.313 nan 8.270 nan 0.000 0.439 396 V N 1.329 121.250 119.914 0.011 0.000 2.469 396 V HA -0.235 3.885 4.120 0.000 0.000 0.251 396 V C 2.075 178.176 176.094 0.011 0.000 1.064 396 V CA 1.788 64.092 62.300 0.007 0.000 1.066 396 V CB -0.393 31.430 31.823 0.001 0.000 0.667 396 V HN 0.371 nan 8.190 nan 0.000 0.461 397 E N -0.600 119.613 120.200 0.022 0.000 2.158 397 E HA -0.170 4.180 4.350 0.000 0.000 0.191 397 E C 1.714 178.369 176.600 0.092 0.000 0.982 397 E CA 0.782 57.206 56.400 0.040 0.000 0.823 397 E CB 0.071 29.798 29.700 0.045 0.000 0.766 397 E HN 0.555 nan 8.360 nan 0.000 0.468 398 D N -0.772 119.674 120.400 0.078 0.000 2.348 398 D HA 0.033 4.673 4.640 0.000 0.000 0.211 398 D C 1.254 177.606 176.300 0.087 0.000 0.998 398 D CA 0.415 54.472 54.000 0.094 0.000 0.873 398 D CB 0.599 41.428 40.800 0.047 0.000 0.925 398 D HN 0.166 nan 8.370 nan 0.000 0.524 399 A N 0.394 123.247 122.820 0.056 0.000 2.044 399 A HA 0.021 4.341 4.320 0.000 0.000 0.213 399 A C 1.933 179.537 177.584 0.033 0.000 1.169 399 A CA 0.051 52.112 52.037 0.040 0.000 0.724 399 A CB -0.154 18.858 19.000 0.020 0.000 0.840 399 A HN 0.166 nan 8.150 nan 0.000 0.463 400 L N -0.831 120.400 121.223 0.013 0.000 2.265 400 L HA -0.116 4.224 4.340 0.000 0.000 0.215 400 L C 2.093 178.925 176.870 -0.063 0.000 1.117 400 L CA 1.725 56.540 54.840 -0.041 0.000 0.782 400 L CB -0.552 41.455 42.059 -0.086 0.000 0.914 400 L HN 0.479 nan 8.230 nan 0.000 0.441 401 H N -1.237 117.831 119.070 -0.002 0.000 2.415 401 H HA 0.189 4.745 4.556 0.000 0.000 0.297 401 H C 2.099 177.428 175.328 0.001 0.000 1.048 401 H CA 1.066 57.113 56.048 -0.001 0.000 1.365 401 H CB 0.125 29.886 29.762 -0.002 0.000 1.421 401 H HN 0.435 nan 8.280 nan 0.000 0.533 402 A N 0.059 122.958 122.820 0.133 0.000 1.969 402 A HA -0.122 4.198 4.320 0.000 0.000 0.218 402 A C 2.552 180.167 177.584 0.050 0.000 1.169 402 A CA 1.783 53.864 52.037 0.074 0.000 0.635 402 A CB -0.685 18.345 19.000 0.049 0.000 0.810 402 A HN 0.323 nan 8.150 nan 0.000 0.445 403 T N -0.602 113.974 114.554 0.037 0.000 2.668 403 T HA -0.114 4.236 4.350 0.000 0.000 0.262 403 T C 2.142 176.852 174.700 0.017 0.000 1.045 403 T CA 1.207 63.318 62.100 0.018 0.000 1.152 403 T CB -0.248 68.622 68.868 0.003 0.000 0.864 403 T HN 0.323 nan 8.240 nan 0.000 0.419 404 R N 1.166 121.672 120.500 0.010 0.000 2.153 404 R HA -0.100 4.240 4.340 0.000 0.000 0.252 404 R C 2.469 178.787 176.300 0.029 0.000 1.158 404 R CA 1.575 57.681 56.100 0.011 0.000 0.975 404 R CB -1.069 29.233 30.300 0.003 0.000 0.871 404 R HN 0.457 nan 8.270 nan 0.000 0.450 405 A N -0.023 122.824 122.820 0.046 0.000 2.067 405 A HA 0.050 4.370 4.320 0.000 0.000 0.219 405 A C 2.209 179.811 177.584 0.030 0.000 1.158 405 A CA 1.522 53.586 52.037 0.044 0.000 0.661 405 A CB -0.205 18.826 19.000 0.053 0.000 0.801 405 A HN 0.371 nan 8.150 nan 0.000 0.452 406 A N -1.005 121.830 122.820 0.025 0.000 1.887 406 A HA 0.194 4.514 4.320 0.000 0.000 0.212 406 A C 2.079 179.672 177.584 0.015 0.000 1.198 406 A CA 1.067 53.115 52.037 0.019 0.000 0.628 406 A CB -0.871 18.139 19.000 0.016 0.000 0.847 406 A HN 0.286 nan 8.150 nan 0.000 0.449 407 V N 0.709 120.630 119.914 0.013 0.000 2.370 407 V HA -0.337 3.783 4.120 0.000 0.000 0.252 407 V C 2.472 178.573 176.094 0.011 0.000 1.068 407 V CA 2.607 64.912 62.300 0.009 0.000 1.061 407 V CB -0.672 31.154 31.823 0.006 0.000 0.656 407 V HN 0.644 nan 8.190 nan 0.000 0.455 408 E N -0.679 119.530 120.200 0.015 0.000 2.016 408 E HA -0.154 4.196 4.350 0.000 0.000 0.190 408 E C 1.730 178.339 176.600 0.015 0.000 0.985 408 E CA 1.388 57.797 56.400 0.016 0.000 0.802 408 E CB -0.021 29.692 29.700 0.020 0.000 0.762 408 E HN 0.661 nan 8.360 nan 0.000 0.448 409 E N -0.609 119.601 120.200 0.016 0.000 2.630 409 E HA 0.237 4.587 4.350 0.000 0.000 0.218 409 E C 0.165 176.773 176.600 0.013 0.000 0.977 409 E CA 0.092 56.500 56.400 0.014 0.000 1.038 409 E CB 1.630 31.338 29.700 0.014 0.000 1.051 409 E HN 0.253 nan 8.360 nan 0.000 0.487 410 G N 1.175 109.983 108.800 0.014 0.000 2.698 410 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 410 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 410 G C -0.470 174.439 174.900 0.015 0.000 1.345 410 G CA -0.480 44.628 45.100 0.013 0.000 0.871 410 G HN 0.521 nan 8.290 nan 0.000 0.540 411 V N -2.181 117.742 119.914 0.014 0.000 3.040 411 V HA 0.995 5.115 4.120 0.000 0.000 0.312 411 V C 0.481 176.584 176.094 0.015 0.000 1.115 411 V CA 0.463 62.771 62.300 0.015 0.000 0.998 411 V CB 1.473 33.304 31.823 0.013 0.000 1.042 411 V HN 2.565 nan 8.190 nan 0.000 0.433 412 V N 0.220 120.143 119.914 0.015 0.000 3.105 412 V HA 1.029 5.149 4.120 0.000 0.000 0.311 412 V C 0.438 176.541 176.094 0.015 0.000 1.287 412 V CA -0.643 61.668 62.300 0.017 0.000 1.066 412 V CB 1.253 33.086 31.823 0.018 0.000 1.105 412 V HN 2.218 nan 8.190 nan 0.000 0.462 413 A N 0.382 123.212 122.820 0.018 0.000 2.477 413 A HA 0.694 5.014 4.320 0.000 0.000 0.246 413 A C 0.790 178.378 177.584 0.007 0.000 1.078 413 A CA 0.551 52.596 52.037 0.012 0.000 0.770 413 A CB -0.398 18.613 19.000 0.018 0.000 1.011 413 A HN 1.955 nan 8.150 nan 0.000 0.494 414 G N 0.567 109.366 108.800 -0.002 0.000 2.531 414 G HA2 0.502 4.462 3.960 0.000 0.000 0.253 414 G HA3 0.502 4.462 3.960 0.000 0.000 0.253 414 G C 1.122 176.017 174.900 -0.008 0.000 1.439 414 G CA -0.030 45.067 45.100 -0.005 0.000 1.056 414 G HN 2.213 nan 8.290 nan 0.000 0.555 415 G N -1.803 106.991 108.800 -0.010 0.000 2.258 415 G HA2 0.185 4.145 3.960 0.000 0.000 0.274 415 G HA3 0.185 4.145 3.960 0.000 0.000 0.274 415 G C 1.556 176.461 174.900 0.007 0.000 1.021 415 G CA 1.296 46.392 45.100 -0.006 0.000 0.798 415 G HN 2.431 nan 8.290 nan 0.000 0.507 416 G N -2.296 106.508 108.800 0.008 0.000 2.196 416 G HA2 -0.164 3.796 3.960 0.000 0.000 0.268 416 G HA3 -0.164 3.796 3.960 0.000 0.000 0.268 416 G C 1.935 176.845 174.900 0.016 0.000 0.975 416 G CA 2.129 47.237 45.100 0.012 0.000 0.648 416 G HN 2.234 nan 8.290 nan 0.000 0.538 417 V N -2.147 117.777 119.914 0.016 0.000 2.548 417 V HA 0.306 4.426 4.120 0.000 0.000 0.249 417 V C 2.848 178.959 176.094 0.029 0.000 1.055 417 V CA 1.963 64.277 62.300 0.024 0.000 1.065 417 V CB -0.954 30.880 31.823 0.018 0.000 0.681 417 V HN 1.395 nan 8.190 nan 0.000 0.462 418 A N 1.099 123.933 122.820 0.024 0.000 1.892 418 A HA -0.146 4.174 4.320 0.000 0.000 0.218 418 A C 2.256 179.855 177.584 0.026 0.000 1.188 418 A CA 2.483 54.536 52.037 0.026 0.000 0.631 418 A CB -0.829 18.183 19.000 0.021 0.000 0.822 418 A HN 0.605 nan 8.150 nan 0.000 0.447 419 L N -0.995 120.240 121.223 0.021 0.000 2.083 419 L HA -0.116 4.224 4.340 0.000 0.000 0.209 419 L C 2.482 179.365 176.870 0.022 0.000 1.083 419 L CA 1.327 56.179 54.840 0.019 0.000 0.752 419 L CB -0.332 41.737 42.059 0.017 0.000 0.899 419 L HN 0.488 nan 8.230 nan 0.000 0.433 420 I N -0.510 120.075 120.570 0.025 0.000 2.676 420 I HA -0.246 3.924 4.170 0.000 0.000 0.259 420 I C 2.662 178.801 176.117 0.037 0.000 1.194 420 I CA 0.574 61.891 61.300 0.028 0.000 1.473 420 I CB 0.043 38.061 38.000 0.029 0.000 1.096 420 I HN 0.208 nan 8.210 nan 0.000 0.443 421 R N 0.909 121.434 120.500 0.041 0.000 2.052 421 R HA -0.112 4.228 4.340 0.000 0.000 0.226 421 R C 2.130 178.451 176.300 0.035 0.000 1.145 421 R CA 2.478 58.607 56.100 0.048 0.000 0.952 421 R CB -1.108 29.225 30.300 0.054 0.000 0.847 421 R HN 0.304 nan 8.270 nan 0.000 0.431 422 V N -0.575 119.356 119.914 0.028 0.000 2.688 422 V HA -0.106 4.014 4.120 0.000 0.000 0.256 422 V C 2.203 178.308 176.094 0.019 0.000 1.084 422 V CA 1.753 64.066 62.300 0.021 0.000 1.103 422 V CB -1.476 30.357 31.823 0.017 0.000 0.688 422 V HN 0.387 nan 8.190 nan 0.000 0.480 423 A N 1.715 124.547 122.820 0.020 0.000 1.897 423 A HA -0.115 4.205 4.320 0.000 0.000 0.215 423 A C 2.578 180.173 177.584 0.018 0.000 1.181 423 A CA 2.197 54.244 52.037 0.017 0.000 0.620 423 A CB -0.898 18.113 19.000 0.017 0.000 0.821 423 A HN 0.863 nan 8.150 nan 0.000 0.443 424 S N -0.428 115.286 115.700 0.023 0.000 2.428 424 S HA -0.044 4.426 4.470 0.000 0.000 0.230 424 S C 1.547 176.159 174.600 0.019 0.000 1.014 424 S CA 1.224 59.438 58.200 0.023 0.000 0.957 424 S CB -0.309 62.910 63.200 0.031 0.000 0.784 424 S HN 0.505 nan 8.310 nan 0.000 0.499 425 K N 0.596 121.008 120.400 0.020 0.000 2.569 425 K HA 0.286 4.606 4.320 0.000 0.000 0.193 425 K C 0.115 176.722 176.600 0.012 0.000 1.026 425 K CA 0.234 56.531 56.287 0.016 0.000 1.093 425 K CB -0.170 32.340 32.500 0.018 0.000 0.849 425 K HN 0.450 nan 8.250 nan 0.000 0.509 426 L N -1.218 120.011 121.223 0.011 0.000 3.439 426 L HA 0.222 4.562 4.340 0.000 0.000 0.313 426 L C 1.231 178.106 176.870 0.007 0.000 1.292 426 L CA -0.172 54.673 54.840 0.008 0.000 1.020 426 L CB 0.792 42.856 42.059 0.007 0.000 1.424 426 L HN -0.027 nan 8.230 nan 0.000 0.612 427 A N -0.288 122.537 122.820 0.008 0.000 2.070 427 A HA -0.151 4.169 4.320 0.000 0.000 0.220 427 A C 1.358 178.945 177.584 0.005 0.000 1.159 427 A CA 1.603 53.644 52.037 0.007 0.000 0.656 427 A CB -0.163 18.841 19.000 0.007 0.000 0.800 427 A HN 0.373 nan 8.150 nan 0.000 0.453 428 D N -0.958 119.445 120.400 0.004 0.000 2.342 428 D HA 0.204 4.844 4.640 0.000 0.000 0.221 428 D C 0.041 176.343 176.300 0.003 0.000 1.101 428 D CA -0.273 53.729 54.000 0.003 0.000 0.837 428 D CB -0.031 40.770 40.800 0.003 0.000 0.938 428 D HN 0.311 nan 8.370 nan 0.000 0.508 429 L N 1.561 122.786 121.223 0.003 0.000 2.456 429 L HA 0.157 4.497 4.340 0.000 0.000 0.272 429 L C 0.167 177.038 176.870 0.002 0.000 1.189 429 L CA 0.593 55.434 54.840 0.002 0.000 0.846 429 L CB 0.218 42.278 42.059 0.003 0.000 1.111 429 L HN -0.193 nan 8.230 nan 0.000 0.475 430 R N 2.656 123.157 120.500 0.001 0.000 2.764 430 R HA 0.731 5.071 4.340 0.000 0.000 0.270 430 R C -0.547 175.754 176.300 0.001 0.000 1.014 430 R CA -0.456 55.644 56.100 0.001 0.000 0.904 430 R CB 1.515 31.816 30.300 0.001 0.000 1.236 430 R HN 0.798 nan 8.270 nan 0.000 0.466 431 G N -0.410 108.391 108.800 0.001 0.000 3.042 431 G HA2 0.300 4.260 3.960 0.000 0.000 0.278 431 G HA3 0.300 4.260 3.960 0.000 0.000 0.278 431 G C 0.151 175.052 174.900 0.001 0.000 1.371 431 G CA -0.351 44.750 45.100 0.001 0.000 1.009 431 G HN 0.396 nan 8.290 nan 0.000 0.523 432 Q N -0.535 119.266 119.800 0.001 0.000 1.985 432 Q HA -0.146 4.194 4.340 0.000 0.000 0.207 432 Q C 0.846 176.846 176.000 0.001 0.000 0.996 432 Q CA 2.054 57.858 55.803 0.001 0.000 0.851 432 Q CB -0.201 28.538 28.738 0.001 0.000 0.921 432 Q HN 0.687 nan 8.270 nan 0.000 0.418 433 N N -0.966 117.734 118.700 0.001 0.000 2.671 433 N HA 0.070 4.810 4.740 0.000 0.000 0.303 433 N C 0.206 175.717 175.510 0.001 0.000 1.277 433 N CA -0.424 52.627 53.050 0.001 0.000 0.933 433 N CB 0.369 38.857 38.487 0.001 0.000 1.190 433 N HN -0.188 nan 8.380 nan 0.000 0.600 434 E N -0.634 119.567 120.200 0.001 0.000 2.106 434 E HA -0.113 4.237 4.350 0.000 0.000 0.192 434 E C 0.541 177.142 176.600 0.002 0.000 0.984 434 E CA 1.240 57.641 56.400 0.001 0.000 0.806 434 E CB -0.316 29.385 29.700 0.001 0.000 0.750 434 E HN 0.548 nan 8.360 nan 0.000 0.458 435 D N 0.315 120.716 120.400 0.002 0.000 2.087 435 D HA -0.200 4.440 4.640 0.000 0.000 0.192 435 D C 1.906 178.207 176.300 0.002 0.000 0.993 435 D CA 1.200 55.201 54.000 0.002 0.000 0.828 435 D CB -0.354 40.448 40.800 0.002 0.000 0.968 435 D HN 0.339 nan 8.370 nan 0.000 0.448 436 Q N 0.261 120.062 119.800 0.002 0.000 2.173 436 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 436 Q C 1.902 177.903 176.000 0.002 0.000 0.989 436 Q CA 1.020 56.825 55.803 0.002 0.000 0.872 436 Q CB -0.089 28.650 28.738 0.002 0.000 0.909 436 Q HN 0.268 nan 8.270 nan 0.000 0.420 437 N N -0.221 118.480 118.700 0.002 0.000 2.166 437 N HA -0.118 4.622 4.740 0.000 0.000 0.186 437 N C 1.804 177.315 175.510 0.002 0.000 1.019 437 N CA 0.995 54.046 53.050 0.002 0.000 0.856 437 N CB -0.244 38.244 38.487 0.002 0.000 0.993 437 N HN 0.071 nan 8.380 nan 0.000 0.426 438 V N 0.863 120.779 119.914 0.002 0.000 2.358 438 V HA -0.129 3.991 4.120 0.000 0.000 0.246 438 V C 2.436 178.532 176.094 0.003 0.000 1.047 438 V CA 1.948 64.250 62.300 0.003 0.000 1.035 438 V CB -1.181 30.644 31.823 0.002 0.000 0.658 438 V HN 0.330 nan 8.190 nan 0.000 0.452 439 G N -0.156 108.646 108.800 0.003 0.000 2.442 439 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 439 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 439 G C 1.512 176.414 174.900 0.003 0.000 1.141 439 G CA 1.098 46.200 45.100 0.003 0.000 0.763 439 G HN 0.441 nan 8.290 nan 0.000 0.554 440 I N 0.656 121.228 120.570 0.003 0.000 2.133 440 I HA -0.052 4.118 4.170 0.000 0.000 0.238 440 I C 2.521 178.640 176.117 0.004 0.000 1.074 440 I CA 1.124 62.426 61.300 0.003 0.000 1.342 440 I CB -0.098 37.903 38.000 0.002 0.000 1.053 440 I HN -0.080 nan 8.210 nan 0.000 0.404 441 K N 0.159 120.561 120.400 0.004 0.000 2.281 441 K HA -0.065 4.255 4.320 0.000 0.000 0.203 441 K C 2.138 178.740 176.600 0.004 0.000 1.046 441 K CA 0.905 57.194 56.287 0.004 0.000 0.938 441 K CB -0.628 31.874 32.500 0.003 0.000 0.737 441 K HN 0.229 nan 8.250 nan 0.000 0.458 442 V N 0.942 120.859 119.914 0.004 0.000 2.346 442 V HA -0.146 3.974 4.120 0.000 0.000 0.244 442 V C 2.334 178.431 176.094 0.006 0.000 1.037 442 V CA 1.714 64.017 62.300 0.005 0.000 1.029 442 V CB -0.408 31.417 31.823 0.005 0.000 0.663 442 V HN 0.268 nan 8.190 nan 0.000 0.454 443 A N -0.261 122.562 122.820 0.005 0.000 1.898 443 A HA -0.119 4.201 4.320 0.000 0.000 0.216 443 A C 2.146 179.734 177.584 0.007 0.000 1.181 443 A CA 1.577 53.618 52.037 0.006 0.000 0.620 443 A CB -0.497 18.506 19.000 0.005 0.000 0.819 443 A HN 0.497 nan 8.150 nan 0.000 0.442 444 L N -1.300 119.927 121.223 0.006 0.000 2.083 444 L HA -0.135 4.205 4.340 0.000 0.000 0.209 444 L C 2.763 179.638 176.870 0.008 0.000 1.083 444 L CA 1.511 56.356 54.840 0.007 0.000 0.752 444 L CB -0.500 41.564 42.059 0.007 0.000 0.899 444 L HN 0.399 nan 8.230 nan 0.000 0.433 445 R N 0.168 120.672 120.500 0.007 0.000 2.148 445 R HA -0.111 4.229 4.340 0.000 0.000 0.227 445 R C 2.239 178.543 176.300 0.006 0.000 1.103 445 R CA 1.145 57.248 56.100 0.006 0.000 0.983 445 R CB -0.067 30.236 30.300 0.005 0.000 0.874 445 R HN 0.354 nan 8.270 nan 0.000 0.451 446 A N 0.083 122.907 122.820 0.007 0.000 2.021 446 A HA -0.034 4.286 4.320 0.000 0.000 0.216 446 A C 1.896 179.485 177.584 0.009 0.000 1.163 446 A CA 0.546 52.588 52.037 0.008 0.000 0.676 446 A CB -0.147 18.858 19.000 0.009 0.000 0.818 446 A HN 0.250 nan 8.150 nan 0.000 0.453 447 M N -0.260 119.346 119.600 0.010 0.000 2.706 447 M HA -0.099 4.381 4.480 0.000 0.000 0.251 447 M C 1.314 177.621 176.300 0.012 0.000 1.070 447 M CA 0.921 56.228 55.300 0.011 0.000 1.073 447 M CB -0.170 32.438 32.600 0.012 0.000 1.449 447 M HN 0.472 nan 8.290 nan 0.000 0.531 448 E N -0.082 120.124 120.200 0.010 0.000 2.340 448 E HA 0.049 4.399 4.350 0.000 0.000 0.194 448 E C 2.107 178.710 176.600 0.005 0.000 0.996 448 E CA 0.444 56.849 56.400 0.008 0.000 0.869 448 E CB 0.080 29.784 29.700 0.006 0.000 0.835 448 E HN 0.484 nan 8.360 nan 0.000 0.493 449 A N 2.525 125.349 122.820 0.006 0.000 1.894 449 A HA -0.234 4.086 4.320 0.000 0.000 0.220 449 A C -0.344 177.242 177.584 0.004 0.000 1.237 449 A CA 2.000 54.040 52.037 0.005 0.000 0.660 449 A CB -1.807 17.197 19.000 0.006 0.000 0.835 449 A HN 0.146 nan 8.150 nan 0.000 0.461 450 P HA -0.195 nan 4.420 nan 0.000 0.214 450 P C 1.885 179.189 177.300 0.007 0.000 1.169 450 P CA 1.401 64.505 63.100 0.008 0.000 0.908 450 P CB -0.158 31.548 31.700 0.010 0.000 0.791 451 L N -0.925 120.302 121.223 0.007 0.000 1.994 451 L HA -0.178 4.162 4.340 0.000 0.000 0.208 451 L C 2.490 179.358 176.870 -0.004 0.000 1.071 451 L CA 1.692 56.536 54.840 0.007 0.000 0.745 451 L CB -0.344 41.718 42.059 0.006 0.000 0.892 451 L HN -0.187 nan 8.230 nan 0.000 0.431 452 R N -0.634 119.860 120.500 -0.009 0.000 2.139 452 R HA -0.265 4.075 4.340 0.000 0.000 0.243 452 R C 2.272 178.565 176.300 -0.011 0.000 1.145 452 R CA 1.860 57.949 56.100 -0.017 0.000 0.976 452 R CB -0.288 30.005 30.300 -0.013 0.000 0.866 452 R HN 0.418 nan 8.270 nan 0.000 0.449 453 Q N 0.818 120.616 119.800 -0.003 0.000 2.123 453 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 453 Q C 1.761 177.763 176.000 0.004 0.000 0.966 453 Q CA 1.398 57.201 55.803 -0.000 0.000 0.845 453 Q CB 0.026 28.765 28.738 0.002 0.000 0.907 453 Q HN 0.357 nan 8.270 nan 0.000 0.439 454 I N -0.822 119.753 120.570 0.008 0.000 2.202 454 I HA -0.218 3.952 4.170 0.000 0.000 0.242 454 I C 2.002 178.135 176.117 0.026 0.000 1.091 454 I CA 0.780 62.091 61.300 0.017 0.000 1.368 454 I CB -0.344 37.671 38.000 0.024 0.000 1.058 454 I HN 0.028 nan 8.210 nan 0.000 0.410 455 V N 0.960 120.887 119.914 0.021 0.000 2.469 455 V HA -0.264 3.856 4.120 0.000 0.000 0.251 455 V C 2.355 178.451 176.094 0.003 0.000 1.064 455 V CA 1.569 63.876 62.300 0.012 0.000 1.066 455 V CB -0.441 31.339 31.823 -0.073 0.000 0.667 455 V HN 0.352 nan 8.190 nan 0.000 0.461 456 L N 0.668 121.890 121.223 -0.003 0.000 2.044 456 L HA -0.043 4.297 4.340 0.000 0.000 0.205 456 L C 2.088 178.960 176.870 0.004 0.000 1.075 456 L CA 1.833 56.672 54.840 -0.002 0.000 0.747 456 L CB -1.084 40.972 42.059 -0.005 0.000 0.903 456 L HN 0.286 nan 8.230 nan 0.000 0.435 457 N N -0.960 117.744 118.700 0.006 0.000 2.513 457 N HA -0.160 4.580 4.740 0.000 0.000 0.187 457 N C 1.437 176.953 175.510 0.010 0.000 1.056 457 N CA 1.347 54.401 53.050 0.006 0.000 0.907 457 N CB -0.626 37.864 38.487 0.005 0.000 0.954 457 N HN 0.419 nan 8.380 nan 0.000 0.445 458 C N -0.438 118.873 119.300 0.018 0.000 2.754 458 C HA 0.362 4.822 4.460 0.000 0.000 0.276 458 C C 1.418 176.422 174.990 0.024 0.000 1.264 458 C CA -0.254 58.779 59.018 0.025 0.000 1.700 458 C CB -1.095 26.675 27.740 0.049 0.000 1.885 458 C HN 0.543 nan 8.230 nan 0.000 0.607 459 G N 1.892 110.701 108.800 0.015 0.000 2.314 459 G HA2 -0.174 3.786 3.960 0.000 0.000 0.292 459 G HA3 -0.174 3.786 3.960 0.000 0.000 0.292 459 G C -0.198 174.711 174.900 0.015 0.000 1.059 459 G CA 0.342 45.450 45.100 0.012 0.000 0.982 459 G HN 0.498 nan 8.290 nan 0.000 0.505 460 E N -1.037 119.168 120.200 0.010 0.000 2.412 460 E HA 0.622 4.972 4.350 0.000 0.000 0.255 460 E C 0.030 176.618 176.600 -0.020 0.000 0.933 460 E CA -1.175 55.225 56.400 0.001 0.000 0.823 460 E CB 0.991 30.689 29.700 -0.002 0.000 1.352 460 E HN 0.062 nan 8.360 nan 0.000 0.406 461 K N 1.683 122.061 120.400 -0.037 0.000 2.296 461 K HA 0.290 4.610 4.320 0.000 0.000 0.257 461 K C -2.135 174.426 176.600 -0.065 0.000 1.088 461 K CA -2.029 54.235 56.287 -0.038 0.000 0.980 461 K CB 0.758 33.243 32.500 -0.025 0.000 1.430 461 K HN 0.050 nan 8.250 nan 0.000 0.441 462 P HA -0.274 nan 4.420 nan 0.000 0.213 462 P C 0.873 178.139 177.300 -0.058 0.000 1.176 462 P CA 1.745 64.806 63.100 -0.065 0.000 0.919 462 P CB 0.114 31.791 31.700 -0.038 0.000 0.791 463 S N -0.905 114.774 115.700 -0.035 0.000 2.381 463 S HA -0.213 4.257 4.470 0.000 0.000 0.230 463 S C 2.002 176.588 174.600 -0.023 0.000 1.052 463 S CA 2.098 60.284 58.200 -0.023 0.000 1.068 463 S CB -1.929 61.262 63.200 -0.015 0.000 0.918 463 S HN -0.045 nan 8.310 nan 0.000 0.448 464 V N 1.817 121.713 119.914 -0.029 0.000 2.221 464 V HA -0.145 3.975 4.120 0.000 0.000 0.242 464 V C 2.683 178.765 176.094 -0.020 0.000 1.041 464 V CA 1.752 64.040 62.300 -0.019 0.000 0.995 464 V CB -0.967 30.848 31.823 -0.014 0.000 0.635 464 V HN 0.470 nan 8.190 nan 0.000 0.448 465 V N 0.460 120.323 119.914 -0.085 0.000 2.317 465 V HA -0.360 3.760 4.120 0.000 0.000 0.251 465 V C 2.680 178.736 176.094 -0.063 0.000 1.065 465 V CA 2.339 64.540 62.300 -0.164 0.000 1.049 465 V CB -1.366 30.139 31.823 -0.530 0.000 0.651 465 V HN 0.590 nan 8.190 nan 0.000 0.450 466 A N 0.305 123.090 122.820 -0.059 0.000 1.841 466 A HA -0.311 4.009 4.320 0.000 0.000 0.216 466 A C 2.057 179.656 177.584 0.025 0.000 1.199 466 A CA 2.465 54.494 52.037 -0.014 0.000 0.621 466 A CB -1.018 17.972 19.000 -0.017 0.000 0.835 466 A HN 0.689 nan 8.150 nan 0.000 0.445 467 N N -0.870 117.842 118.700 0.020 0.000 2.061 467 N HA -0.153 4.587 4.740 0.000 0.000 0.193 467 N C 1.776 177.319 175.510 0.056 0.000 1.030 467 N CA 1.863 54.931 53.050 0.030 0.000 0.856 467 N CB -0.380 38.116 38.487 0.015 0.000 1.023 467 N HN 0.519 nan 8.380 nan 0.000 0.424 468 T N 0.831 115.427 114.554 0.070 0.000 2.635 468 T HA -0.133 4.217 4.350 0.000 0.000 0.267 468 T C 2.154 176.979 174.700 0.208 0.000 1.040 468 T CA 1.200 63.362 62.100 0.103 0.000 1.156 468 T CB -0.516 68.410 68.868 0.097 0.000 0.863 468 T HN 0.016 nan 8.240 nan 0.000 0.430 469 V N 1.538 121.590 119.914 0.231 0.000 2.392 469 V HA -0.200 3.920 4.120 0.000 0.000 0.249 469 V C 2.426 178.643 176.094 0.204 0.000 1.059 469 V CA 1.614 64.057 62.300 0.238 0.000 1.051 469 V CB -0.550 31.352 31.823 0.131 0.000 0.658 469 V HN 0.493 nan 8.190 nan 0.000 0.455 470 K N 0.258 120.734 120.400 0.127 0.000 2.148 470 K HA -0.041 4.279 4.320 0.000 0.000 0.204 470 K C 1.996 178.649 176.600 0.087 0.000 1.050 470 K CA 1.152 57.495 56.287 0.092 0.000 0.942 470 K CB -0.430 32.104 32.500 0.057 0.000 0.724 470 K HN 0.559 nan 8.250 nan 0.000 0.446 471 G N 0.827 109.681 108.800 0.091 0.000 2.882 471 G HA2 0.019 3.979 3.960 0.000 0.000 0.206 471 G HA3 0.019 3.979 3.960 0.000 0.000 0.206 471 G C 0.464 175.383 174.900 0.031 0.000 1.155 471 G CA 0.278 45.408 45.100 0.051 0.000 0.800 471 G HN 0.311 nan 8.290 nan 0.000 0.524 472 G N -1.087 107.768 108.800 0.091 0.000 2.971 472 G HA2 0.534 4.494 3.960 0.000 0.000 0.235 472 G HA3 0.534 4.494 3.960 0.000 0.000 0.235 472 G C -1.717 173.207 174.900 0.040 0.000 1.351 472 G CA -0.394 44.705 45.100 -0.002 0.000 1.039 472 G HN 0.110 nan 8.290 nan 0.000 0.563 473 D N -3.065 117.353 120.400 0.029 0.000 2.602 473 D HA 0.541 5.181 4.640 0.000 0.000 0.236 473 D C 0.555 176.907 176.300 0.087 0.000 1.209 473 D CA 1.164 55.193 54.000 0.048 0.000 0.831 473 D CB 1.627 42.428 40.800 0.002 0.000 1.478 473 D HN 1.311 nan 8.370 nan 0.000 0.438 474 G N 2.060 110.906 108.800 0.077 0.000 2.512 474 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 474 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 474 G C 0.156 175.120 174.900 0.106 0.000 1.199 474 G CA 0.204 45.352 45.100 0.079 0.000 0.941 474 G HN 0.595 nan 8.290 nan 0.000 0.569 475 N N 0.144 118.908 118.700 0.106 0.000 2.346 475 N HA 0.334 5.074 4.740 0.000 0.000 0.225 475 N C -0.030 175.562 175.510 0.137 0.000 1.144 475 N CA 0.044 53.152 53.050 0.096 0.000 0.837 475 N CB 0.203 38.728 38.487 0.063 0.000 1.069 475 N HN 0.552 nan 8.380 nan 0.000 0.487 476 Y N 0.758 121.089 120.300 0.052 0.000 2.402 476 Y HA 0.496 5.046 4.550 0.000 0.000 0.333 476 Y C 0.753 176.713 175.900 0.101 0.000 1.076 476 Y CA -0.156 57.989 58.100 0.075 0.000 1.299 476 Y CB 0.126 38.631 38.460 0.074 0.000 1.197 476 Y HN 0.067 nan 8.280 nan 0.000 0.517 477 G N 4.136 112.730 108.800 -0.343 0.000 2.947 477 G HA2 0.260 4.220 3.960 0.000 0.000 0.293 477 G HA3 0.260 4.220 3.960 0.000 0.000 0.293 477 G C -2.376 172.354 174.900 -0.284 0.000 1.243 477 G CA -0.876 44.080 45.100 -0.240 0.000 0.802 477 G HN 0.561 nan 8.290 nan 0.000 0.560 478 Y N 1.411 121.509 120.300 -0.337 0.000 2.326 478 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 478 Y C -0.331 175.376 175.900 -0.322 0.000 0.962 478 Y CA -1.298 56.499 58.100 -0.505 0.000 1.167 478 Y CB 1.476 39.564 38.460 -0.620 0.000 1.148 478 Y HN 0.430 nan 8.280 nan 0.000 0.463 479 N N 4.793 123.107 118.700 -0.643 0.000 2.402 479 N HA 0.151 4.891 4.740 0.000 0.000 0.252 479 N C 0.493 175.519 175.510 -0.806 0.000 1.118 479 N CA 0.613 53.361 53.050 -0.504 0.000 0.945 479 N CB 1.350 39.630 38.487 -0.345 0.000 1.147 479 N HN 0.854 nan 8.380 nan 0.000 0.495 480 A N 3.425 125.916 122.820 -0.549 0.000 2.216 480 A HA 0.072 4.392 4.320 0.000 0.000 0.214 480 A C 1.869 179.303 177.584 -0.250 0.000 1.160 480 A CA 1.260 53.062 52.037 -0.392 0.000 0.725 480 A CB -0.351 18.652 19.000 0.005 0.000 0.784 480 A HN 0.721 nan 8.150 nan 0.000 0.472 481 A N -0.584 122.095 122.820 -0.234 0.000 1.975 481 A HA 0.065 4.385 4.320 0.000 0.000 0.215 481 A C 2.237 179.730 177.584 -0.151 0.000 1.170 481 A CA 1.981 53.929 52.037 -0.147 0.000 0.656 481 A CB -0.525 18.407 19.000 -0.113 0.000 0.821 481 A HN 0.706 nan 8.150 nan 0.000 0.449 482 T N -4.611 109.812 114.554 -0.218 0.000 2.971 482 T HA 0.232 4.582 4.350 0.000 0.000 0.252 482 T C 0.433 175.018 174.700 -0.191 0.000 1.022 482 T CA 0.866 62.865 62.100 -0.168 0.000 0.980 482 T CB -0.135 68.647 68.868 -0.143 0.000 1.044 482 T HN 0.523 nan 8.240 nan 0.000 0.501 483 E N 0.669 120.648 120.200 -0.369 0.000 3.413 483 E HA -0.143 4.207 4.350 0.000 0.000 0.300 483 E C -0.850 175.629 176.600 -0.201 0.000 0.891 483 E CA 0.732 56.938 56.400 -0.324 0.000 1.050 483 E CB -1.725 27.956 29.700 -0.031 0.000 1.534 483 E HN 0.755 nan 8.360 nan 0.000 0.436 484 E N 0.518 120.558 120.200 -0.266 0.000 2.182 484 E HA 0.284 4.634 4.350 0.000 0.000 0.258 484 E C -0.662 175.898 176.600 -0.067 0.000 0.879 484 E CA -0.656 55.720 56.400 -0.040 0.000 0.754 484 E CB 0.790 30.486 29.700 -0.007 0.000 1.162 484 E HN 0.044 nan 8.360 nan 0.000 0.419 485 Y N 1.498 121.784 120.300 -0.024 0.000 2.511 485 Y HA 0.368 4.918 4.550 0.000 0.000 0.347 485 Y C 1.418 177.281 175.900 -0.062 0.000 1.257 485 Y CA 0.776 58.821 58.100 -0.092 0.000 1.469 485 Y CB 0.565 38.997 38.460 -0.046 0.000 1.353 485 Y HN 0.702 nan 8.280 nan 0.000 0.617 486 G N 0.271 109.077 108.800 0.010 0.000 2.399 486 G HA2 0.008 3.968 3.960 0.000 0.000 0.256 486 G HA3 0.008 3.968 3.960 0.000 0.000 0.256 486 G C -1.658 173.307 174.900 0.109 0.000 1.236 486 G CA -1.014 44.170 45.100 0.139 0.000 0.914 486 G HN 0.579 nan 8.290 nan 0.000 0.482 487 N N 1.321 120.087 118.700 0.110 0.000 2.462 487 N HA 0.196 4.936 4.740 0.000 0.000 0.242 487 N C 1.698 177.225 175.510 0.027 0.000 1.010 487 N CA -0.581 52.526 53.050 0.095 0.000 0.939 487 N CB 0.922 39.468 38.487 0.098 0.000 1.127 487 N HN 0.351 nan 8.380 nan 0.000 0.509 488 M N 3.057 122.658 119.600 0.001 0.000 2.143 488 M HA -0.207 4.273 4.480 0.000 0.000 0.258 488 M C 1.526 177.821 176.300 -0.007 0.000 1.071 488 M CA 1.286 56.572 55.300 -0.022 0.000 1.088 488 M CB -0.570 32.016 32.600 -0.023 0.000 1.360 488 M HN 0.553 nan 8.290 nan 0.000 0.404 489 I N -0.182 120.395 120.570 0.011 0.000 2.353 489 I HA -0.211 3.959 4.170 0.000 0.000 0.248 489 I C 1.714 177.836 176.117 0.008 0.000 1.119 489 I CA 1.328 62.634 61.300 0.010 0.000 1.417 489 I CB -1.503 36.508 38.000 0.018 0.000 1.078 489 I HN 0.209 nan 8.210 nan 0.000 0.421 490 D N 0.728 121.137 120.400 0.014 0.000 2.144 490 D HA -0.123 4.517 4.640 0.000 0.000 0.199 490 D C 2.101 178.401 176.300 0.001 0.000 0.984 490 D CA 1.052 55.059 54.000 0.013 0.000 0.834 490 D CB -0.101 40.713 40.800 0.024 0.000 0.955 490 D HN 0.233 nan 8.370 nan 0.000 0.465 491 M N -0.584 119.011 119.600 -0.008 0.000 2.628 491 M HA 0.160 4.640 4.480 0.000 0.000 0.232 491 M C 0.688 176.973 176.300 -0.026 0.000 1.128 491 M CA 0.272 55.558 55.300 -0.023 0.000 1.040 491 M CB 0.387 32.961 32.600 -0.044 0.000 1.608 491 M HN 0.067 nan 8.290 nan 0.000 0.507 492 G N 2.291 111.081 108.800 -0.017 0.000 2.324 492 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 492 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 492 G C -0.167 174.719 174.900 -0.023 0.000 1.079 492 G CA -0.219 44.871 45.100 -0.016 0.000 1.026 492 G HN 0.579 nan 8.290 nan 0.000 0.506 493 I N 0.751 121.307 120.570 -0.024 0.000 2.871 493 I HA 0.242 4.412 4.170 0.000 0.000 0.284 493 I C 0.120 176.226 176.117 -0.018 0.000 1.390 493 I CA -0.815 60.467 61.300 -0.030 0.000 0.958 493 I CB 0.323 38.293 38.000 -0.050 0.000 1.618 493 I HN 0.178 nan 8.210 nan 0.000 0.595 494 L N 0.848 122.066 121.223 -0.009 0.000 2.341 494 L HA 0.841 5.181 4.340 0.000 0.000 0.267 494 L C -0.599 176.272 176.870 0.002 0.000 1.022 494 L CA -0.767 54.072 54.840 -0.001 0.000 0.844 494 L CB 0.582 42.643 42.059 0.003 0.000 1.436 494 L HN -0.016 nan 8.230 nan 0.000 0.483 495 D N -1.257 119.147 120.400 0.007 0.000 2.861 495 D HA 0.309 4.949 4.640 0.000 0.000 0.216 495 D C -2.840 173.468 176.300 0.014 0.000 1.323 495 D CA -0.838 53.168 54.000 0.010 0.000 0.917 495 D CB 2.400 43.206 40.800 0.010 0.000 1.582 495 D HN 0.327 nan 8.370 nan 0.000 0.576 496 P HA -0.006 nan 4.420 nan 0.000 0.258 496 P C 1.003 178.315 177.300 0.020 0.000 1.172 496 P CA 0.304 63.416 63.100 0.021 0.000 0.762 496 P CB 0.593 32.309 31.700 0.027 0.000 0.764 497 T N 3.176 117.741 114.554 0.018 0.000 2.680 497 T HA -0.268 4.082 4.350 0.000 0.000 0.268 497 T C 1.630 176.341 174.700 0.018 0.000 1.033 497 T CA 1.498 63.608 62.100 0.017 0.000 1.152 497 T CB -0.350 68.527 68.868 0.014 0.000 0.859 497 T HN 0.502 nan 8.240 nan 0.000 0.452 498 K N 0.690 121.103 120.400 0.021 0.000 2.113 498 K HA -0.144 4.176 4.320 0.000 0.000 0.208 498 K C 2.435 179.054 176.600 0.033 0.000 1.047 498 K CA 1.642 57.944 56.287 0.025 0.000 0.928 498 K CB -0.374 32.145 32.500 0.032 0.000 0.716 498 K HN 0.374 nan 8.250 nan 0.000 0.446 499 V N -0.372 119.562 119.914 0.033 0.000 2.283 499 V HA -0.170 3.950 4.120 0.000 0.000 0.243 499 V C 1.790 177.907 176.094 0.038 0.000 1.039 499 V CA 2.380 64.703 62.300 0.039 0.000 1.016 499 V CB -0.806 31.034 31.823 0.029 0.000 0.650 499 V HN 0.317 nan 8.190 nan 0.000 0.449 500 T N 0.475 115.045 114.554 0.027 0.000 2.720 500 T HA -0.215 4.135 4.350 0.000 0.000 0.268 500 T C 1.959 176.671 174.700 0.020 0.000 1.037 500 T CA 2.306 64.420 62.100 0.023 0.000 1.144 500 T CB -0.426 68.452 68.868 0.018 0.000 0.864 500 T HN 0.627 nan 8.240 nan 0.000 0.444 501 R N 0.822 121.330 120.500 0.014 0.000 2.070 501 R HA -0.100 4.240 4.340 0.000 0.000 0.232 501 R C 2.666 178.960 176.300 -0.009 0.000 1.138 501 R CA 1.858 57.957 56.100 -0.002 0.000 0.936 501 R CB -0.473 29.822 30.300 -0.008 0.000 0.839 501 R HN 0.240 nan 8.270 nan 0.000 0.429 502 S N 0.734 116.442 115.700 0.014 0.000 2.359 502 S HA -0.238 4.232 4.470 0.000 0.000 0.222 502 S C 2.074 176.750 174.600 0.128 0.000 1.038 502 S CA 1.452 59.680 58.200 0.048 0.000 1.051 502 S CB -0.559 62.733 63.200 0.153 0.000 0.944 502 S HN 0.605 nan 8.310 nan 0.000 0.433 503 A N 1.409 124.304 122.820 0.125 0.000 1.884 503 A HA -0.181 4.139 4.320 0.000 0.000 0.219 503 A C 2.181 179.822 177.584 0.095 0.000 1.197 503 A CA 2.005 54.116 52.037 0.123 0.000 0.637 503 A CB -0.957 18.084 19.000 0.068 0.000 0.827 503 A HN 0.425 nan 8.150 nan 0.000 0.450 504 L N -0.264 120.985 121.223 0.043 0.000 2.017 504 L HA -0.193 4.147 4.340 0.000 0.000 0.208 504 L C 2.549 179.417 176.870 -0.004 0.000 1.073 504 L CA 2.350 57.202 54.840 0.020 0.000 0.745 504 L CB -0.788 41.274 42.059 0.005 0.000 0.894 504 L HN 0.495 nan 8.230 nan 0.000 0.432 505 Q N -1.401 118.363 119.800 -0.061 0.000 2.096 505 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 505 Q C 2.213 178.114 176.000 -0.165 0.000 0.982 505 Q CA 2.099 57.808 55.803 -0.158 0.000 0.850 505 Q CB -0.453 28.107 28.738 -0.297 0.000 0.901 505 Q HN 0.543 nan 8.270 nan 0.000 0.422 506 Y N 0.289 120.589 120.300 0.001 0.000 2.243 506 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 506 Y C 2.483 178.383 175.900 0.000 0.000 1.124 506 Y CA 0.753 58.853 58.100 -0.000 0.000 1.159 506 Y CB -0.735 37.724 38.460 -0.002 0.000 1.008 506 Y HN 0.105 nan 8.280 nan 0.000 0.527 507 A N 0.151 123.067 122.820 0.160 0.000 1.908 507 A HA -0.195 4.125 4.320 0.000 0.000 0.218 507 A C 2.468 180.090 177.584 0.064 0.000 1.181 507 A CA 2.054 54.145 52.037 0.091 0.000 0.627 507 A CB -1.266 17.770 19.000 0.061 0.000 0.818 507 A HN 0.402 nan 8.150 nan 0.000 0.445 508 A N -0.795 122.051 122.820 0.044 0.000 1.908 508 A HA -0.127 4.193 4.320 0.000 0.000 0.218 508 A C 2.478 180.080 177.584 0.030 0.000 1.181 508 A CA 2.273 54.324 52.037 0.023 0.000 0.627 508 A CB -1.046 17.953 19.000 -0.001 0.000 0.818 508 A HN 0.606 nan 8.150 nan 0.000 0.445 509 S N -0.866 114.861 115.700 0.045 0.000 2.351 509 S HA -0.169 4.301 4.470 0.000 0.000 0.220 509 S C 2.012 176.647 174.600 0.059 0.000 1.035 509 S CA 1.942 60.175 58.200 0.056 0.000 1.031 509 S CB -0.717 62.545 63.200 0.103 0.000 0.928 509 S HN 0.686 nan 8.310 nan 0.000 0.433 510 V N 1.876 121.834 119.914 0.074 0.000 2.343 510 V HA -0.040 4.080 4.120 0.000 0.000 0.247 510 V C 2.570 178.686 176.094 0.037 0.000 1.051 510 V CA 2.177 64.508 62.300 0.052 0.000 1.036 510 V CB -1.259 30.593 31.823 0.049 0.000 0.654 510 V HN 0.608 nan 8.190 nan 0.000 0.451 511 A N 0.292 123.134 122.820 0.035 0.000 1.851 511 A HA -0.105 4.215 4.320 0.000 0.000 0.216 511 A C 2.436 180.033 177.584 0.021 0.000 1.195 511 A CA 2.242 54.294 52.037 0.025 0.000 0.622 511 A CB -1.686 17.328 19.000 0.023 0.000 0.831 511 A HN 0.700 nan 8.150 nan 0.000 0.444 512 G N -0.202 108.610 108.800 0.021 0.000 2.476 512 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 512 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 512 G C 1.567 176.478 174.900 0.018 0.000 1.164 512 G CA 1.145 46.255 45.100 0.017 0.000 0.768 512 G HN 0.448 nan 8.290 nan 0.000 0.560 513 L N -0.216 121.020 121.223 0.022 0.000 2.043 513 L HA -0.157 4.183 4.340 0.000 0.000 0.212 513 L C 3.151 180.033 176.870 0.019 0.000 1.075 513 L CA 1.417 56.270 54.840 0.022 0.000 0.752 513 L CB -0.394 41.680 42.059 0.025 0.000 0.891 513 L HN 0.268 nan 8.230 nan 0.000 0.432 514 M N -0.694 118.917 119.600 0.019 0.000 2.132 514 M HA -0.179 4.301 4.480 0.000 0.000 0.263 514 M C 2.307 178.615 176.300 0.014 0.000 1.065 514 M CA 1.713 57.022 55.300 0.016 0.000 1.122 514 M CB -0.373 32.236 32.600 0.016 0.000 1.365 514 M HN 0.191 nan 8.290 nan 0.000 0.411 515 I N 0.268 120.846 120.570 0.013 0.000 2.423 515 I HA -0.216 3.954 4.170 0.000 0.000 0.254 515 I C 1.713 177.838 176.117 0.013 0.000 1.151 515 I CA 1.449 62.756 61.300 0.012 0.000 1.421 515 I CB -0.654 37.352 38.000 0.011 0.000 1.079 515 I HN 0.415 nan 8.210 nan 0.000 0.431 516 T N -3.280 111.283 114.554 0.015 0.000 3.214 516 T HA 0.167 4.517 4.350 0.000 0.000 0.264 516 T C 0.514 175.226 174.700 0.020 0.000 1.012 516 T CA -0.312 61.798 62.100 0.017 0.000 0.901 516 T CB -0.351 68.526 68.868 0.017 0.000 1.070 516 T HN -0.050 nan 8.240 nan 0.000 0.561 517 T N 2.203 116.768 114.554 0.018 0.000 2.845 517 T HA 0.351 4.701 4.350 0.000 0.000 0.288 517 T C 0.561 175.275 174.700 0.023 0.000 0.980 517 T CA -0.525 61.587 62.100 0.019 0.000 1.071 517 T CB 1.618 70.493 68.868 0.013 0.000 0.941 517 T HN 0.053 nan 8.240 nan 0.000 0.487 518 E N 0.217 120.438 120.200 0.035 0.000 2.541 518 E HA 0.198 4.548 4.350 0.000 0.000 0.219 518 E C -0.120 176.522 176.600 0.071 0.000 0.922 518 E CA 0.072 56.512 56.400 0.066 0.000 1.095 518 E CB 0.750 30.508 29.700 0.097 0.000 1.112 518 E HN 0.607 nan 8.360 nan 0.000 0.516 519 C N 0.625 119.921 119.300 -0.006 0.000 3.006 519 C HA 0.651 5.111 4.460 0.000 0.000 0.359 519 C C -1.428 173.479 174.990 -0.138 0.000 1.103 519 C CA -0.650 58.270 59.018 -0.163 0.000 1.286 519 C CB 0.159 27.804 27.740 -0.158 0.000 1.694 519 C HN 0.110 nan 8.230 nan 0.000 0.511 520 M N 4.880 124.381 119.600 -0.165 0.000 2.465 520 M HA 0.664 5.144 4.480 0.000 0.000 0.316 520 M C -0.982 175.351 176.300 0.055 0.000 1.121 520 M CA -0.664 54.645 55.300 0.016 0.000 0.934 520 M CB 2.175 34.886 32.600 0.184 0.000 1.692 520 M HN 0.421 nan 8.290 nan 0.000 0.444 521 V N 1.264 121.200 119.914 0.038 0.000 2.483 521 V HA 0.719 4.839 4.120 0.000 0.000 0.297 521 V C -0.370 175.687 176.094 -0.063 0.000 1.027 521 V CA -0.348 61.953 62.300 0.001 0.000 0.855 521 V CB 1.949 33.757 31.823 -0.024 0.000 0.995 521 V HN 0.970 nan 8.190 nan 0.000 0.424 522 T N 2.417 116.879 114.554 -0.153 0.000 2.787 522 T HA 0.449 4.799 4.350 0.000 0.000 0.297 522 T C -1.154 173.417 174.700 -0.215 0.000 1.221 522 T CA -0.538 61.408 62.100 -0.257 0.000 1.006 522 T CB 1.881 70.435 68.868 -0.524 0.000 1.328 522 T HN 0.649 nan 8.240 nan 0.000 0.509 523 D N 1.131 121.420 120.400 -0.185 0.000 2.357 523 D HA 0.392 5.032 4.640 0.000 0.000 0.242 523 D C -0.314 175.908 176.300 -0.130 0.000 1.153 523 D CA -0.230 53.695 54.000 -0.126 0.000 0.918 523 D CB 0.384 41.127 40.800 -0.094 0.000 1.181 523 D HN 0.185 nan 8.370 nan 0.000 0.435 524 L N 3.135 124.314 121.223 -0.074 0.000 2.360 524 L HA 0.251 4.591 4.340 0.000 0.000 0.276 524 L C -1.459 175.383 176.870 -0.047 0.000 1.121 524 L CA -1.243 53.567 54.840 -0.050 0.000 0.845 524 L CB -0.301 41.745 42.059 -0.021 0.000 1.143 524 L HN 0.414 nan 8.230 nan 0.000 0.452 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 525 P CB 0.000 31.692 31.700 -0.013 0.000 0.726