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 1j4z_1_B 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 KKARVEAALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 3 A N 1.307 124.124 122.820 -0.004 0.000 2.540 3 A HA 0.395 4.715 4.320 0.000 0.000 0.268 3 A C 0.443 178.022 177.584 -0.008 0.000 1.061 3 A CA 0.660 52.694 52.037 -0.005 0.000 0.821 3 A CB -0.708 18.287 19.000 -0.009 0.000 0.970 3 A HN 0.548 nan 8.150 nan 0.000 0.524 4 K N 1.858 122.258 120.400 0.000 0.000 2.098 4 K HA 0.394 4.714 4.320 0.000 0.000 0.244 4 K C -0.541 176.059 176.600 -0.002 0.000 1.014 4 K CA -0.612 55.677 56.287 0.003 0.000 0.917 4 K CB 0.851 33.364 32.500 0.022 0.000 1.072 4 K HN 0.729 nan 8.250 nan 0.000 0.477 5 D N 0.241 120.645 120.400 0.006 0.000 2.362 5 D HA 0.421 5.061 4.640 0.000 0.000 0.247 5 D C -1.481 174.874 176.300 0.092 0.000 1.050 5 D CA -0.695 53.312 54.000 0.012 0.000 0.839 5 D CB 1.484 42.247 40.800 -0.062 0.000 1.283 5 D HN 0.048 nan 8.370 nan 0.000 0.477 6 V N 3.745 123.670 119.914 0.018 0.000 2.686 6 V HA 0.451 4.571 4.120 0.000 0.000 0.306 6 V C -0.279 175.597 176.094 -0.365 0.000 1.065 6 V CA -0.755 61.472 62.300 -0.122 0.000 0.894 6 V CB 2.063 33.764 31.823 -0.203 0.000 1.004 6 V HN 0.457 nan 8.190 nan 0.000 0.424 7 K N 3.443 123.567 120.400 -0.460 0.000 2.375 7 K HA 0.820 5.140 4.320 0.000 0.000 0.249 7 K C -1.731 174.540 176.600 -0.548 0.000 0.942 7 K CA -0.499 55.468 56.287 -0.532 0.000 0.806 7 K CB 2.372 34.686 32.500 -0.310 0.000 1.227 7 K HN 0.445 nan 8.250 nan 0.000 0.430 8 F N -0.210 119.696 119.950 -0.073 0.000 2.620 8 F HA 0.593 5.120 4.527 0.000 0.000 0.320 8 F C 0.893 176.659 175.800 -0.057 0.000 1.069 8 F CA -0.454 57.505 58.000 -0.068 0.000 0.953 8 F CB 1.249 40.227 39.000 -0.037 0.000 1.322 8 F HN 0.768 nan 8.300 nan 0.000 0.479 9 G N 1.330 110.230 108.800 0.166 0.000 2.601 9 G HA2 -0.334 3.626 3.960 0.000 0.000 0.261 9 G HA3 -0.334 3.626 3.960 0.000 0.000 0.261 9 G C 0.813 175.731 174.900 0.030 0.000 1.289 9 G CA 0.404 45.548 45.100 0.074 0.000 0.920 9 G HN 0.826 nan 8.290 nan 0.000 0.571 10 N N 0.293 119.006 118.700 0.022 0.000 2.100 10 N HA -0.275 4.465 4.740 0.000 0.000 0.199 10 N C 1.735 177.242 175.510 -0.005 0.000 1.017 10 N CA 2.286 55.340 53.050 0.008 0.000 0.890 10 N CB -0.395 38.099 38.487 0.012 0.000 1.080 10 N HN 0.697 nan 8.380 nan 0.000 0.525 11 D N 0.748 121.148 120.400 -0.000 0.000 2.355 11 D HA -0.272 4.368 4.640 0.000 0.000 0.192 11 D C 1.828 178.085 176.300 -0.072 0.000 1.014 11 D CA 1.926 55.917 54.000 -0.015 0.000 0.862 11 D CB -0.806 39.989 40.800 -0.009 0.000 0.986 11 D HN 0.435 nan 8.370 nan 0.000 0.456 12 A N 0.006 122.752 122.820 -0.122 0.000 2.042 12 A HA -0.275 4.045 4.320 0.000 0.000 0.222 12 A C 2.123 179.609 177.584 -0.164 0.000 1.167 12 A CA 2.017 53.913 52.037 -0.235 0.000 0.649 12 A CB -0.405 18.497 19.000 -0.163 0.000 0.809 12 A HN 0.194 nan 8.150 nan 0.000 0.457 13 R N -1.055 119.398 120.500 -0.078 0.000 2.062 13 R HA 0.007 4.347 4.340 0.000 0.000 0.218 13 R C 2.240 178.523 176.300 -0.028 0.000 1.161 13 R CA 1.145 57.217 56.100 -0.047 0.000 0.994 13 R CB -0.789 29.497 30.300 -0.024 0.000 0.888 13 R HN 0.516 nan 8.270 nan 0.000 0.442 14 V N 0.873 120.778 119.914 -0.015 0.000 2.439 14 V HA -0.294 3.826 4.120 0.000 0.000 0.253 14 V C 1.885 177.985 176.094 0.010 0.000 1.074 14 V CA 1.701 64.002 62.300 0.001 0.000 1.076 14 V CB -0.537 31.291 31.823 0.008 0.000 0.664 14 V HN 0.151 nan 8.190 nan 0.000 0.461 15 K N -0.099 120.306 120.400 0.009 0.000 2.002 15 K HA -0.013 4.307 4.320 0.000 0.000 0.209 15 K C 2.275 178.895 176.600 0.033 0.000 1.048 15 K CA 2.102 58.418 56.287 0.048 0.000 0.930 15 K CB -0.559 31.996 32.500 0.091 0.000 0.714 15 K HN 0.541 nan 8.250 nan 0.000 0.438 16 M N 0.517 120.114 119.600 -0.004 0.000 2.080 16 M HA -0.216 4.264 4.480 0.000 0.000 0.260 16 M C 2.226 178.531 176.300 0.007 0.000 1.068 16 M CA 1.265 56.565 55.300 -0.001 0.000 1.109 16 M CB -0.433 32.153 32.600 -0.022 0.000 1.342 16 M HN 0.073 nan 8.290 nan 0.000 0.405 17 L N 0.748 121.973 121.223 0.003 0.000 1.932 17 L HA -0.219 4.121 4.340 0.000 0.000 0.217 17 L C 2.426 179.303 176.870 0.010 0.000 1.077 17 L CA 2.107 56.950 54.840 0.005 0.000 0.765 17 L CB -1.038 41.023 42.059 0.004 0.000 0.888 17 L HN 0.158 nan 8.230 nan 0.000 0.433 18 R N 0.329 120.838 120.500 0.014 0.000 2.174 18 R HA -0.155 4.185 4.340 0.000 0.000 0.253 18 R C 2.085 178.396 176.300 0.018 0.000 1.165 18 R CA 1.877 57.986 56.100 0.016 0.000 0.984 18 R CB -1.572 28.741 30.300 0.021 0.000 0.873 18 R HN 0.641 nan 8.270 nan 0.000 0.456 19 G N -0.643 108.172 108.800 0.024 0.000 2.408 19 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 19 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 19 G C 1.425 176.334 174.900 0.016 0.000 1.150 19 G CA 0.996 46.111 45.100 0.026 0.000 0.776 19 G HN 0.374 nan 8.290 nan 0.000 0.542 20 V N -1.072 118.849 119.914 0.012 0.000 2.591 20 V HA -0.008 4.112 4.120 0.000 0.000 0.249 20 V C 2.201 178.299 176.094 0.006 0.000 1.053 20 V CA 1.654 63.958 62.300 0.008 0.000 1.068 20 V CB -0.635 31.192 31.823 0.006 0.000 0.689 20 V HN 0.132 nan 8.190 nan 0.000 0.462 21 N N 1.066 119.770 118.700 0.006 0.000 2.247 21 N HA -0.137 4.603 4.740 0.000 0.000 0.189 21 N C 1.651 177.163 175.510 0.003 0.000 1.009 21 N CA 1.721 54.774 53.050 0.004 0.000 0.872 21 N CB -0.454 38.036 38.487 0.005 0.000 0.980 21 N HN 0.529 nan 8.380 nan 0.000 0.436 22 V N 0.759 120.676 119.914 0.004 0.000 2.256 22 V HA -0.140 3.980 4.120 0.000 0.000 0.240 22 V C 2.337 178.431 176.094 0.000 0.000 1.036 22 V CA 0.883 63.184 62.300 0.002 0.000 1.008 22 V CB -0.653 31.171 31.823 0.003 0.000 0.648 22 V HN 0.181 nan 8.190 nan 0.000 0.453 23 L N 0.764 121.988 121.223 0.001 0.000 2.103 23 L HA -0.222 4.118 4.340 0.000 0.000 0.215 23 L C 2.230 179.099 176.870 -0.002 0.000 1.080 23 L CA 2.541 57.380 54.840 -0.001 0.000 0.764 23 L CB -1.001 41.058 42.059 -0.001 0.000 0.890 23 L HN 0.284 nan 8.230 nan 0.000 0.435 24 A N -0.820 122.000 122.820 -0.000 0.000 1.824 24 A HA -0.172 4.148 4.320 0.000 0.000 0.215 24 A C 1.944 179.526 177.584 -0.002 0.000 1.244 24 A CA 1.391 53.428 52.037 -0.001 0.000 0.604 24 A CB -1.167 17.833 19.000 0.001 0.000 0.900 24 A HN 0.484 nan 8.150 nan 0.000 0.455 25 D N 0.250 120.649 120.400 -0.002 0.000 2.311 25 D HA -0.156 4.484 4.640 0.000 0.000 0.204 25 D C 1.527 177.825 176.300 -0.004 0.000 1.000 25 D CA 1.559 55.557 54.000 -0.003 0.000 0.910 25 D CB -0.271 40.528 40.800 -0.002 0.000 0.900 25 D HN 0.437 nan 8.370 nan 0.000 0.463 26 A N -0.449 122.369 122.820 -0.004 0.000 2.379 26 A HA 0.295 4.615 4.320 0.000 0.000 0.236 26 A C 1.618 179.199 177.584 -0.005 0.000 1.272 26 A CA -0.072 51.963 52.037 -0.004 0.000 0.886 26 A CB 0.581 19.578 19.000 -0.005 0.000 0.962 26 A HN 0.127 nan 8.150 nan 0.000 0.504 27 V N -0.835 119.076 119.914 -0.005 0.000 3.180 27 V HA -0.027 4.093 4.120 0.000 0.000 0.246 27 V C 1.615 177.706 176.094 -0.005 0.000 1.545 27 V CA 0.856 63.153 62.300 -0.005 0.000 1.138 27 V CB 0.030 31.850 31.823 -0.005 0.000 0.978 27 V HN 0.663 nan 8.190 nan 0.000 0.437 28 K N 2.291 122.689 120.400 -0.005 0.000 2.665 28 K HA 0.008 4.328 4.320 0.000 0.000 0.196 28 K C 1.178 177.774 176.600 -0.007 0.000 1.021 28 K CA 1.422 57.706 56.287 -0.006 0.000 1.066 28 K CB -0.146 32.350 32.500 -0.006 0.000 0.849 28 K HN 0.525 nan 8.250 nan 0.000 0.500 29 V N -2.903 117.007 119.914 -0.006 0.000 3.048 29 V HA -0.024 4.096 4.120 0.000 0.000 0.241 29 V C 2.047 178.138 176.094 -0.006 0.000 1.129 29 V CA 0.710 63.006 62.300 -0.007 0.000 1.128 29 V CB -0.168 31.652 31.823 -0.006 0.000 0.849 29 V HN 0.432 nan 8.190 nan 0.000 0.475 30 T N -0.539 114.011 114.554 -0.005 0.000 3.400 30 T HA 0.160 4.510 4.350 0.000 0.000 0.254 30 T C 0.397 175.094 174.700 -0.004 0.000 1.153 30 T CA 0.072 62.169 62.100 -0.004 0.000 1.012 30 T CB -0.899 67.966 68.868 -0.005 0.000 0.994 30 T HN 0.271 nan 8.240 nan 0.000 0.555 31 L N 2.240 123.460 121.223 -0.005 0.000 2.313 31 L HA 0.591 4.931 4.340 0.000 0.000 0.282 31 L C 0.988 177.856 176.870 -0.003 0.000 1.092 31 L CA 1.474 56.312 54.840 -0.005 0.000 0.831 31 L CB -0.275 41.780 42.059 -0.007 0.000 1.159 31 L HN 0.648 nan 8.230 nan 0.000 0.442 32 G N 5.070 113.870 108.800 -0.001 0.000 2.542 32 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 32 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 32 G C -1.987 172.914 174.900 0.003 0.000 1.286 32 G CA -0.065 45.036 45.100 0.002 0.000 0.904 32 G HN 0.596 nan 8.290 nan 0.000 0.577 33 P HA 0.217 nan 4.420 nan 0.000 0.226 33 P C 0.911 178.213 177.300 0.004 0.000 1.160 33 P CA 0.828 63.931 63.100 0.004 0.000 0.837 33 P CB 0.230 31.933 31.700 0.005 0.000 0.860 34 K N 1.059 121.463 120.400 0.006 0.000 2.596 34 K HA 0.275 4.595 4.320 0.000 0.000 0.211 34 K C 0.995 177.596 176.600 0.001 0.000 1.046 34 K CA -0.152 56.138 56.287 0.005 0.000 1.202 34 K CB -0.367 32.140 32.500 0.011 0.000 0.925 34 K HN 0.105 nan 8.250 nan 0.000 0.486 35 G N 1.417 110.217 108.800 -0.000 0.000 2.491 35 G HA2 0.141 4.101 3.960 0.000 0.000 0.242 35 G HA3 0.141 4.101 3.960 0.000 0.000 0.242 35 G C 0.197 175.096 174.900 -0.002 0.000 1.266 35 G CA -0.444 44.655 45.100 -0.002 0.000 0.844 35 G HN 0.069 nan 8.290 nan 0.000 0.571 36 R N 0.871 121.370 120.500 -0.003 0.000 2.541 36 R HA 0.285 4.625 4.340 0.000 0.000 0.254 36 R C -0.262 176.036 176.300 -0.003 0.000 1.130 36 R CA -0.916 55.182 56.100 -0.003 0.000 1.152 36 R CB 0.092 30.390 30.300 -0.003 0.000 1.222 36 R HN 0.576 nan 8.270 nan 0.000 0.579 37 N N -1.046 117.652 118.700 -0.003 0.000 2.443 37 N HA 0.380 5.120 4.740 0.000 0.000 0.295 37 N C -1.114 174.394 175.510 -0.003 0.000 1.076 37 N CA -0.515 52.534 53.050 -0.003 0.000 0.919 37 N CB 1.726 40.212 38.487 -0.002 0.000 1.176 37 N HN 0.093 nan 8.380 nan 0.000 0.487 38 V N 1.915 121.827 119.914 -0.004 0.000 2.448 38 V HA 0.376 4.496 4.120 0.000 0.000 0.295 38 V C -0.510 175.581 176.094 -0.004 0.000 1.025 38 V CA -0.830 61.467 62.300 -0.004 0.000 0.859 38 V CB 1.725 33.545 31.823 -0.005 0.000 0.988 38 V HN 0.377 nan 8.190 nan 0.000 0.431 39 V N 6.275 126.186 119.914 -0.005 0.000 2.383 39 V HA 0.434 4.554 4.120 0.000 0.000 0.275 39 V C -0.070 176.020 176.094 -0.007 0.000 1.036 39 V CA -0.471 61.826 62.300 -0.005 0.000 0.889 39 V CB 1.227 33.048 31.823 -0.004 0.000 0.985 39 V HN 0.631 nan 8.190 nan 0.000 0.459 40 L N 3.577 124.796 121.223 -0.007 0.000 2.321 40 L HA 0.400 4.740 4.340 0.000 0.000 0.272 40 L C 0.166 177.028 176.870 -0.013 0.000 1.050 40 L CA -0.492 54.342 54.840 -0.010 0.000 0.893 40 L CB 0.802 42.854 42.059 -0.010 0.000 1.272 40 L HN 0.627 nan 8.230 nan 0.000 0.435 41 D N 3.132 123.522 120.400 -0.015 0.000 2.571 41 D HA -0.042 4.598 4.640 0.000 0.000 0.231 41 D C -0.014 176.269 176.300 -0.028 0.000 1.133 41 D CA 1.120 55.108 54.000 -0.019 0.000 0.862 41 D CB 0.882 41.668 40.800 -0.023 0.000 1.179 41 D HN 0.336 nan 8.370 nan 0.000 0.474 42 K N 0.994 121.378 120.400 -0.027 0.000 2.258 42 K HA 0.362 4.682 4.320 0.000 0.000 0.236 42 K C 1.037 177.595 176.600 -0.069 0.000 1.008 42 K CA -0.594 55.670 56.287 -0.038 0.000 0.869 42 K CB 1.236 33.730 32.500 -0.011 0.000 1.171 42 K HN 0.547 nan 8.250 nan 0.000 0.447 43 S N 0.832 116.451 115.700 -0.135 0.000 2.309 43 S HA 0.046 4.516 4.470 0.000 0.000 0.206 43 S C 0.471 174.960 174.600 -0.185 0.000 1.028 43 S CA 0.483 58.515 58.200 -0.279 0.000 0.972 43 S CB -0.343 62.524 63.200 -0.556 0.000 0.961 43 S HN 0.366 nan 8.310 nan 0.000 0.449 44 F N 3.139 123.088 119.950 -0.002 0.000 2.404 44 F HA 0.705 5.232 4.527 0.000 0.000 0.358 44 F C 1.238 177.038 175.800 -0.001 0.000 1.120 44 F CA 0.031 58.030 58.000 -0.002 0.000 1.144 44 F CB 0.573 39.572 39.000 -0.002 0.000 1.133 44 F HN 0.814 nan 8.300 nan 0.000 0.495 45 G N 1.342 110.254 108.800 0.187 0.000 2.352 45 G HA2 0.378 4.338 3.960 0.000 0.000 0.324 45 G HA3 0.378 4.338 3.960 0.000 0.000 0.324 45 G C -1.465 173.472 174.900 0.063 0.000 1.249 45 G CA -0.585 44.576 45.100 0.101 0.000 1.053 45 G HN 0.903 nan 8.290 nan 0.000 0.492 46 A N 0.503 123.349 122.820 0.042 0.000 2.303 46 A HA 0.870 5.190 4.320 0.000 0.000 0.317 46 A C -1.620 175.975 177.584 0.019 0.000 1.149 46 A CA -0.754 51.299 52.037 0.027 0.000 0.822 46 A CB 0.163 19.176 19.000 0.021 0.000 1.131 46 A HN 0.673 nan 8.150 nan 0.000 0.493 47 P HA 0.152 nan 4.420 nan 0.000 0.270 47 P C -0.268 177.035 177.300 0.005 0.000 1.221 47 P CA 0.364 63.466 63.100 0.005 0.000 0.788 47 P CB 0.338 32.039 31.700 0.002 0.000 0.904 48 T N 1.737 116.292 114.554 0.001 0.000 2.797 48 T HA 0.553 4.903 4.350 0.000 0.000 0.279 48 T C 0.067 174.767 174.700 0.000 0.000 0.991 48 T CA -0.338 61.763 62.100 0.002 0.000 0.979 48 T CB 0.235 69.103 68.868 0.001 0.000 0.943 48 T HN 0.154 nan 8.240 nan 0.000 0.444 49 I N 2.626 123.197 120.570 0.001 0.000 2.362 49 I HA 0.592 4.762 4.170 0.000 0.000 0.289 49 I C 0.388 176.504 176.117 -0.000 0.000 0.994 49 I CA -0.500 60.800 61.300 -0.000 0.000 1.158 49 I CB 1.790 39.790 38.000 0.001 0.000 1.315 49 I HN 0.519 nan 8.210 nan 0.000 0.451 50 T N 4.134 118.687 114.554 -0.002 0.000 2.762 50 T HA 0.414 4.764 4.350 0.000 0.000 0.301 50 T C -0.324 174.374 174.700 -0.003 0.000 1.299 50 T CA -0.555 61.544 62.100 -0.002 0.000 1.005 50 T CB 1.826 70.692 68.868 -0.003 0.000 1.377 50 T HN 0.683 nan 8.240 nan 0.000 0.504 51 K N 0.715 121.113 120.400 -0.003 0.000 2.533 51 K HA 0.205 4.525 4.320 0.000 0.000 0.202 51 K C -0.860 175.737 176.600 -0.005 0.000 1.096 51 K CA -0.252 56.033 56.287 -0.004 0.000 1.056 51 K CB 0.631 33.129 32.500 -0.003 0.000 0.890 51 K HN 0.370 nan 8.250 nan 0.000 0.552 52 D N 0.947 121.344 120.400 -0.006 0.000 2.483 52 D HA 0.081 4.721 4.640 0.000 0.000 0.220 52 D C 1.325 177.620 176.300 -0.008 0.000 1.173 52 D CA -0.060 53.935 54.000 -0.008 0.000 0.964 52 D CB 0.637 41.432 40.800 -0.008 0.000 1.046 52 D HN 0.280 nan 8.370 nan 0.000 0.517 53 G N 2.076 110.872 108.800 -0.008 0.000 2.581 53 G HA2 -0.282 3.678 3.960 0.000 0.000 0.223 53 G HA3 -0.282 3.678 3.960 0.000 0.000 0.223 53 G C 1.444 176.338 174.900 -0.010 0.000 1.094 53 G CA 0.935 46.031 45.100 -0.008 0.000 0.736 53 G HN 0.472 nan 8.290 nan 0.000 0.588 54 V N 0.496 120.403 119.914 -0.012 0.000 2.283 54 V HA -0.128 3.992 4.120 0.000 0.000 0.243 54 V C 2.990 179.076 176.094 -0.013 0.000 1.039 54 V CA 2.120 64.411 62.300 -0.015 0.000 1.016 54 V CB -0.587 31.225 31.823 -0.019 0.000 0.650 54 V HN 0.369 nan 8.190 nan 0.000 0.449 55 S N -0.069 115.624 115.700 -0.012 0.000 2.399 55 S HA -0.154 4.316 4.470 0.000 0.000 0.231 55 S C 1.967 176.560 174.600 -0.010 0.000 1.022 55 S CA 1.341 59.535 58.200 -0.010 0.000 0.983 55 S CB -0.169 63.026 63.200 -0.008 0.000 0.803 55 S HN 0.355 nan 8.310 nan 0.000 0.480 56 V N 1.556 121.465 119.914 -0.010 0.000 2.515 56 V HA -0.137 3.983 4.120 0.000 0.000 0.250 56 V C 2.438 178.526 176.094 -0.010 0.000 1.058 56 V CA 1.450 63.744 62.300 -0.009 0.000 1.064 56 V CB -1.032 30.786 31.823 -0.008 0.000 0.675 56 V HN 0.521 nan 8.190 nan 0.000 0.461 57 A N -0.171 122.642 122.820 -0.011 0.000 1.825 57 A HA -0.192 4.128 4.320 0.000 0.000 0.214 57 A C 2.328 179.904 177.584 -0.013 0.000 1.206 57 A CA 1.607 53.637 52.037 -0.012 0.000 0.609 57 A CB -0.660 18.332 19.000 -0.013 0.000 0.851 57 A HN 0.378 nan 8.150 nan 0.000 0.445 58 R N -0.254 120.238 120.500 -0.014 0.000 2.196 58 R HA -0.191 4.149 4.340 0.000 0.000 0.259 58 R C 0.982 177.273 176.300 -0.015 0.000 1.154 58 R CA 1.724 57.815 56.100 -0.015 0.000 0.976 58 R CB -0.342 29.950 30.300 -0.014 0.000 0.888 58 R HN 0.516 nan 8.270 nan 0.000 0.453 59 E N 0.082 120.273 120.200 -0.014 0.000 2.416 59 E HA 0.060 4.410 4.350 0.000 0.000 0.189 59 E C 0.134 176.726 176.600 -0.014 0.000 1.091 59 E CA 0.194 56.585 56.400 -0.015 0.000 0.889 59 E CB 0.156 29.847 29.700 -0.015 0.000 1.015 59 E HN 0.224 nan 8.360 nan 0.000 0.479 60 I N 1.046 121.609 120.570 -0.013 0.000 2.437 60 I HA 0.311 4.481 4.170 0.000 0.000 0.298 60 I C 0.139 176.250 176.117 -0.010 0.000 0.984 60 I CA -0.350 60.944 61.300 -0.011 0.000 1.214 60 I CB 1.477 39.472 38.000 -0.008 0.000 1.365 60 I HN -0.024 nan 8.210 nan 0.000 0.469 61 E N 6.472 126.666 120.200 -0.009 0.000 2.883 61 E HA 0.266 4.616 4.350 0.000 0.000 0.355 61 E C -1.892 174.703 176.600 -0.009 0.000 0.939 61 E CA -0.418 55.977 56.400 -0.008 0.000 0.783 61 E CB 1.150 30.843 29.700 -0.012 0.000 1.361 61 E HN 0.438 nan 8.360 nan 0.000 0.413 62 L N 2.739 123.959 121.223 -0.004 0.000 2.472 62 L HA 0.406 4.746 4.340 0.000 0.000 0.256 62 L C 1.656 178.518 176.870 -0.013 0.000 1.111 62 L CA -0.427 54.409 54.840 -0.006 0.000 0.800 62 L CB 0.667 42.727 42.059 0.002 0.000 1.286 62 L HN 0.740 nan 8.230 nan 0.000 0.479 63 E N 0.294 120.484 120.200 -0.018 0.000 2.022 63 E HA -0.153 4.197 4.350 0.000 0.000 0.190 63 E C 0.421 176.996 176.600 -0.042 0.000 0.973 63 E CA 0.114 56.496 56.400 -0.029 0.000 0.816 63 E CB 0.131 29.814 29.700 -0.029 0.000 0.781 63 E HN 0.686 nan 8.360 nan 0.000 0.456 64 D N 1.297 121.674 120.400 -0.038 0.000 2.455 64 D HA -0.108 4.532 4.640 0.000 0.000 0.265 64 D C 0.665 176.926 176.300 -0.065 0.000 1.284 64 D CA 0.176 54.139 54.000 -0.061 0.000 0.944 64 D CB 0.599 41.386 40.800 -0.022 0.000 1.121 64 D HN 0.119 nan 8.370 nan 0.000 0.525 65 K N 3.469 123.782 120.400 -0.145 0.000 2.163 65 K HA -0.226 4.094 4.320 0.000 0.000 0.210 65 K C 1.719 178.331 176.600 0.021 0.000 1.048 65 K CA 1.327 57.535 56.287 -0.132 0.000 0.928 65 K CB -0.348 31.992 32.500 -0.267 0.000 0.716 65 K HN 0.466 nan 8.250 nan 0.000 0.459 66 F N 1.448 121.386 119.950 -0.020 0.000 2.074 66 F HA -0.024 4.503 4.527 0.000 0.000 0.290 66 F C 2.474 178.265 175.800 -0.014 0.000 1.118 66 F CA 0.600 58.589 58.000 -0.019 0.000 1.199 66 F CB -1.141 37.845 39.000 -0.023 0.000 1.012 66 F HN 0.088 nan 8.300 nan 0.000 0.472 67 E N 0.273 120.592 120.200 0.199 0.000 2.086 67 E HA -0.357 3.993 4.350 0.000 0.000 0.205 67 E C 1.903 178.547 176.600 0.073 0.000 1.027 67 E CA 1.899 58.359 56.400 0.100 0.000 0.830 67 E CB -0.691 29.047 29.700 0.062 0.000 0.751 67 E HN 0.410 nan 8.360 nan 0.000 0.456 68 N N 0.461 119.199 118.700 0.063 0.000 2.094 68 N HA -0.190 4.550 4.740 0.000 0.000 0.191 68 N C 1.912 177.452 175.510 0.050 0.000 1.023 68 N CA 1.504 54.579 53.050 0.041 0.000 0.857 68 N CB -0.048 38.454 38.487 0.024 0.000 1.013 68 N HN 0.093 nan 8.380 nan 0.000 0.426 69 M N -0.396 119.254 119.600 0.084 0.000 2.082 69 M HA -0.134 4.346 4.480 0.000 0.000 0.258 69 M C 2.203 178.529 176.300 0.044 0.000 1.069 69 M CA 1.898 57.244 55.300 0.076 0.000 1.102 69 M CB -0.836 31.840 32.600 0.127 0.000 1.336 69 M HN 0.416 nan 8.290 nan 0.000 0.404 70 G N -0.170 108.655 108.800 0.041 0.000 2.524 70 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 70 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 70 G C 1.527 176.437 174.900 0.015 0.000 1.239 70 G CA 1.088 46.200 45.100 0.020 0.000 0.798 70 G HN 0.566 nan 8.290 nan 0.000 0.557 71 A N -0.655 122.175 122.820 0.018 0.000 2.093 71 A HA -0.137 4.183 4.320 0.000 0.000 0.222 71 A C 2.271 179.859 177.584 0.006 0.000 1.162 71 A CA 2.068 54.112 52.037 0.010 0.000 0.655 71 A CB -0.270 18.736 19.000 0.011 0.000 0.805 71 A HN 0.393 nan 8.150 nan 0.000 0.461 72 Q N -1.476 118.330 119.800 0.009 0.000 2.424 72 Q HA 0.148 4.488 4.340 0.000 0.000 0.204 72 Q C 1.890 177.888 176.000 -0.002 0.000 0.933 72 Q CA 0.612 56.417 55.803 0.003 0.000 0.929 72 Q CB 0.019 28.763 28.738 0.009 0.000 1.037 72 Q HN 0.834 nan 8.270 nan 0.000 0.511 73 M N -0.812 118.788 119.600 -0.000 0.000 2.142 73 M HA -0.081 4.399 4.480 0.000 0.000 0.256 73 M C 2.217 178.508 176.300 -0.014 0.000 1.098 73 M CA 0.927 56.223 55.300 -0.006 0.000 1.151 73 M CB -0.720 31.879 32.600 -0.001 0.000 1.299 73 M HN 0.037 nan 8.290 nan 0.000 0.431 74 V N 1.094 121.003 119.914 -0.007 0.000 2.370 74 V HA -0.328 3.792 4.120 0.000 0.000 0.252 74 V C 2.193 178.276 176.094 -0.018 0.000 1.068 74 V CA 2.486 64.781 62.300 -0.008 0.000 1.061 74 V CB -0.693 31.131 31.823 0.001 0.000 0.656 74 V HN 0.549 nan 8.190 nan 0.000 0.455 75 K N -0.690 119.700 120.400 -0.017 0.000 2.097 75 K HA -0.214 4.106 4.320 0.000 0.000 0.206 75 K C 2.321 178.898 176.600 -0.038 0.000 1.049 75 K CA 1.801 58.075 56.287 -0.022 0.000 0.933 75 K CB -0.285 32.206 32.500 -0.016 0.000 0.717 75 K HN 0.573 nan 8.250 nan 0.000 0.442 76 E N 0.432 120.607 120.200 -0.041 0.000 2.152 76 E HA -0.118 4.232 4.350 0.000 0.000 0.192 76 E C 1.874 178.414 176.600 -0.100 0.000 0.983 76 E CA 0.604 56.970 56.400 -0.058 0.000 0.818 76 E CB 0.135 29.808 29.700 -0.044 0.000 0.758 76 E HN 0.185 nan 8.360 nan 0.000 0.467 77 V N 0.542 120.393 119.914 -0.105 0.000 2.379 77 V HA -0.109 4.011 4.120 0.000 0.000 0.243 77 V C 2.295 178.244 176.094 -0.241 0.000 1.035 77 V CA 1.639 63.825 62.300 -0.190 0.000 1.035 77 V CB -0.302 31.453 31.823 -0.113 0.000 0.673 77 V HN 0.288 nan 8.190 nan 0.000 0.457 78 A N 0.571 123.324 122.820 -0.112 0.000 1.917 78 A HA -0.272 4.048 4.320 0.000 0.000 0.219 78 A C 2.524 180.051 177.584 -0.094 0.000 1.182 78 A CA 2.758 54.756 52.037 -0.065 0.000 0.633 78 A CB -1.197 17.789 19.000 -0.023 0.000 0.819 78 A HN 0.912 nan 8.150 nan 0.000 0.448 79 S N -0.219 115.421 115.700 -0.100 0.000 2.462 79 S HA -0.230 4.240 4.470 0.000 0.000 0.243 79 S C 1.681 176.209 174.600 -0.120 0.000 1.003 79 S CA 1.733 59.881 58.200 -0.087 0.000 0.970 79 S CB -0.420 62.736 63.200 -0.075 0.000 0.762 79 S HN 0.659 nan 8.310 nan 0.000 0.510 80 K N 1.094 121.349 120.400 -0.243 0.000 2.167 80 K HA 0.222 4.542 4.320 0.000 0.000 0.203 80 K C 2.595 179.134 176.600 -0.101 0.000 1.052 80 K CA 0.841 56.935 56.287 -0.321 0.000 0.956 80 K CB -0.466 31.530 32.500 -0.839 0.000 0.735 80 K HN 0.474 nan 8.250 nan 0.000 0.451 81 A N 1.929 124.747 122.820 -0.002 0.000 1.865 81 A HA -0.273 4.047 4.320 0.000 0.000 0.217 81 A C 1.923 179.569 177.584 0.103 0.000 1.191 81 A CA 2.118 54.287 52.037 0.220 0.000 0.623 81 A CB -0.833 18.286 19.000 0.197 0.000 0.826 81 A HN 0.310 nan 8.150 nan 0.000 0.444 82 N N -0.017 118.701 118.700 0.031 0.000 2.104 82 N HA -0.163 4.577 4.740 0.000 0.000 0.190 82 N C 1.228 176.737 175.510 -0.003 0.000 1.024 82 N CA 1.717 54.765 53.050 -0.003 0.000 0.853 82 N CB -0.205 38.265 38.487 -0.029 0.000 1.008 82 N HN 0.440 nan 8.380 nan 0.000 0.424 83 D N -0.540 119.864 120.400 0.007 0.000 2.178 83 D HA -0.102 4.538 4.640 0.000 0.000 0.201 83 D C 1.580 177.914 176.300 0.057 0.000 0.980 83 D CA 1.161 55.171 54.000 0.017 0.000 0.842 83 D CB -0.169 40.630 40.800 -0.003 0.000 0.948 83 D HN 0.431 nan 8.370 nan 0.000 0.472 84 A N 0.937 123.811 122.820 0.090 0.000 1.859 84 A HA 0.302 4.622 4.320 0.000 0.000 0.212 84 A C 2.141 179.782 177.584 0.095 0.000 1.238 84 A CA 1.384 53.483 52.037 0.104 0.000 0.613 84 A CB -0.741 18.346 19.000 0.145 0.000 0.904 84 A HN 0.201 nan 8.150 nan 0.000 0.457 85 A N -1.730 121.142 122.820 0.087 0.000 1.833 85 A HA 0.401 4.721 4.320 0.000 0.000 0.215 85 A C 1.835 179.469 177.584 0.084 0.000 1.275 85 A CA 2.189 54.272 52.037 0.077 0.000 0.602 85 A CB -0.870 18.165 19.000 0.058 0.000 0.929 85 A HN 1.662 nan 8.150 nan 0.000 0.462 86 G N -2.254 106.559 108.800 0.021 0.000 4.362 86 G HA2 0.320 4.280 3.960 0.000 0.000 0.220 86 G HA3 0.320 4.280 3.960 0.000 0.000 0.220 86 G C -0.383 174.477 174.900 -0.066 0.000 0.795 86 G CA 0.728 45.785 45.100 -0.071 0.000 0.920 86 G HN 0.796 nan 8.290 nan 0.000 0.715 87 D N -2.865 117.524 120.400 -0.017 0.000 2.865 87 D HA 0.519 5.159 4.640 0.000 0.000 0.343 87 D C 1.163 177.470 176.300 0.013 0.000 1.372 87 D CA 1.117 55.111 54.000 -0.010 0.000 0.862 87 D CB 0.281 41.078 40.800 -0.005 0.000 1.425 87 D HN 1.200 nan 8.370 nan 0.000 0.501 88 G N -0.999 107.809 108.800 0.014 0.000 2.313 88 G HA2 -0.330 3.630 3.960 0.000 0.000 0.215 88 G HA3 -0.330 3.630 3.960 0.000 0.000 0.215 88 G C 1.400 176.316 174.900 0.028 0.000 1.023 88 G CA 1.110 46.226 45.100 0.027 0.000 0.626 88 G HN 1.272 nan 8.290 nan 0.000 0.503 89 T N -0.524 114.042 114.554 0.020 0.000 2.653 89 T HA -0.251 4.099 4.350 0.000 0.000 0.267 89 T C 2.232 176.937 174.700 0.008 0.000 1.037 89 T CA 3.262 65.369 62.100 0.011 0.000 1.159 89 T CB -1.287 67.578 68.868 -0.006 0.000 0.859 89 T HN 0.707 nan 8.240 nan 0.000 0.449 90 T N 1.456 116.012 114.554 0.004 0.000 2.788 90 T HA -0.077 4.273 4.350 0.000 0.000 0.268 90 T C 2.234 176.938 174.700 0.007 0.000 1.044 90 T CA 1.829 63.931 62.100 0.002 0.000 1.139 90 T CB -0.872 67.995 68.868 -0.001 0.000 0.867 90 T HN 0.660 nan 8.240 nan 0.000 0.454 91 T N 2.084 116.645 114.554 0.012 0.000 2.732 91 T HA 0.087 4.437 4.350 0.000 0.000 0.261 91 T C 2.506 177.219 174.700 0.022 0.000 1.040 91 T CA 0.939 63.047 62.100 0.015 0.000 1.145 91 T CB -0.707 68.171 68.868 0.017 0.000 0.866 91 T HN 0.412 nan 8.240 nan 0.000 0.427 92 A N 1.997 124.837 122.820 0.034 0.000 1.869 92 A HA -0.230 4.090 4.320 0.000 0.000 0.218 92 A C 2.569 180.172 177.584 0.031 0.000 1.203 92 A CA 2.561 54.626 52.037 0.047 0.000 0.638 92 A CB -1.671 17.370 19.000 0.068 0.000 0.831 92 A HN 0.480 nan 8.150 nan 0.000 0.450 93 T N -0.783 113.782 114.554 0.020 0.000 2.685 93 T HA -0.193 4.157 4.350 0.000 0.000 0.268 93 T C 1.826 176.532 174.700 0.010 0.000 1.034 93 T CA 1.825 63.931 62.100 0.011 0.000 1.149 93 T CB -0.683 68.188 68.868 0.004 0.000 0.860 93 T HN 0.405 nan 8.240 nan 0.000 0.449 94 V N 0.487 120.406 119.914 0.009 0.000 2.667 94 V HA 0.030 4.150 4.120 0.000 0.000 0.252 94 V C 2.046 178.144 176.094 0.007 0.000 1.065 94 V CA 1.205 63.508 62.300 0.005 0.000 1.083 94 V CB -0.476 31.348 31.823 0.002 0.000 0.692 94 V HN 0.475 nan 8.190 nan 0.000 0.468 95 L N 0.095 121.325 121.223 0.012 0.000 2.007 95 L HA 0.027 4.367 4.340 0.000 0.000 0.205 95 L C 2.892 179.771 176.870 0.015 0.000 1.073 95 L CA 1.563 56.411 54.840 0.014 0.000 0.744 95 L CB -0.969 41.102 42.059 0.020 0.000 0.898 95 L HN 0.391 nan 8.230 nan 0.000 0.435 96 A N -0.463 122.369 122.820 0.020 0.000 1.869 96 A HA -0.367 3.953 4.320 0.000 0.000 0.218 96 A C 2.222 179.813 177.584 0.012 0.000 1.203 96 A CA 2.341 54.389 52.037 0.019 0.000 0.638 96 A CB -0.976 18.037 19.000 0.021 0.000 0.831 96 A HN 0.529 nan 8.150 nan 0.000 0.450 97 Q N -0.761 119.044 119.800 0.009 0.000 2.082 97 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 97 Q C 2.298 178.301 176.000 0.005 0.000 1.002 97 Q CA 2.453 58.259 55.803 0.006 0.000 0.868 97 Q CB -0.425 28.315 28.738 0.004 0.000 0.931 97 Q HN 0.657 nan 8.270 nan 0.000 0.414 98 A N 0.531 123.354 122.820 0.005 0.000 1.908 98 A HA -0.196 4.124 4.320 0.000 0.000 0.218 98 A C 1.999 179.585 177.584 0.004 0.000 1.181 98 A CA 1.694 53.733 52.037 0.003 0.000 0.627 98 A CB -0.695 18.307 19.000 0.002 0.000 0.818 98 A HN 0.484 nan 8.150 nan 0.000 0.445 99 I N -0.336 120.238 120.570 0.006 0.000 2.133 99 I HA -0.233 3.937 4.170 0.000 0.000 0.238 99 I C 2.320 178.440 176.117 0.005 0.000 1.074 99 I CA 1.393 62.697 61.300 0.006 0.000 1.342 99 I CB -0.534 37.472 38.000 0.009 0.000 1.053 99 I HN 0.263 nan 8.210 nan 0.000 0.404 100 I N 0.869 121.443 120.570 0.006 0.000 2.194 100 I HA -0.305 3.865 4.170 0.000 0.000 0.246 100 I C 2.581 178.700 176.117 0.003 0.000 1.093 100 I CA 1.824 63.126 61.300 0.004 0.000 1.355 100 I CB -0.935 37.068 38.000 0.005 0.000 1.046 100 I HN 0.313 nan 8.210 nan 0.000 0.413 101 T N -0.116 114.440 114.554 0.003 0.000 2.788 101 T HA -0.148 4.202 4.350 0.000 0.000 0.268 101 T C 1.769 176.470 174.700 0.002 0.000 1.044 101 T CA 1.202 63.304 62.100 0.002 0.000 1.139 101 T CB -0.133 68.736 68.868 0.002 0.000 0.867 101 T HN 0.305 nan 8.240 nan 0.000 0.454 102 E N 0.276 120.477 120.200 0.002 0.000 2.340 102 E HA 0.154 4.504 4.350 0.000 0.000 0.194 102 E C 2.392 178.993 176.600 0.001 0.000 0.996 102 E CA 0.378 56.779 56.400 0.001 0.000 0.869 102 E CB -0.369 29.332 29.700 0.001 0.000 0.835 102 E HN 0.530 nan 8.360 nan 0.000 0.493 103 G N 1.681 110.482 108.800 0.002 0.000 2.464 103 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 103 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 103 G C 1.622 176.523 174.900 0.001 0.000 1.218 103 G CA 0.396 45.497 45.100 0.001 0.000 0.794 103 G HN 0.182 nan 8.290 nan 0.000 0.542 104 L N 0.324 121.547 121.223 0.000 0.000 2.261 104 L HA -0.060 4.280 4.340 0.000 0.000 0.216 104 L C 2.715 179.586 176.870 0.000 0.000 1.114 104 L CA 1.201 56.041 54.840 -0.000 0.000 0.777 104 L CB -0.346 41.712 42.059 -0.001 0.000 0.910 104 L HN 0.243 nan 8.230 nan 0.000 0.440 105 K N 0.238 120.638 120.400 0.001 0.000 2.288 105 K HA -0.075 4.245 4.320 0.000 0.000 0.201 105 K C 2.048 178.648 176.600 0.001 0.000 1.048 105 K CA 0.910 57.197 56.287 0.001 0.000 0.956 105 K CB 0.125 32.626 32.500 0.001 0.000 0.746 105 K HN 0.301 nan 8.250 nan 0.000 0.461 106 A N 0.094 122.915 122.820 0.000 0.000 1.862 106 A HA -0.001 4.319 4.320 0.000 0.000 0.211 106 A C 2.075 179.659 177.584 -0.000 0.000 1.220 106 A CA 0.634 52.671 52.037 0.000 0.000 0.616 106 A CB -0.569 18.431 19.000 -0.000 0.000 0.878 106 A HN 0.059 nan 8.150 nan 0.000 0.453 107 V N 0.569 120.483 119.914 -0.001 0.000 2.233 107 V HA -0.360 3.760 4.120 0.000 0.000 0.252 107 V C 2.959 179.053 176.094 -0.001 0.000 1.063 107 V CA 2.358 64.657 62.300 -0.002 0.000 1.032 107 V CB -1.309 30.513 31.823 -0.002 0.000 0.645 107 V HN 0.601 nan 8.190 nan 0.000 0.446 108 A N -0.668 122.152 122.820 0.000 0.000 2.225 108 A HA 0.095 4.415 4.320 0.000 0.000 0.215 108 A C 2.129 179.714 177.584 0.001 0.000 1.164 108 A CA 1.598 53.636 52.037 0.001 0.000 0.710 108 A CB -0.529 18.472 19.000 0.002 0.000 0.780 108 A HN 0.657 nan 8.150 nan 0.000 0.473 109 A N -2.174 120.646 122.820 0.001 0.000 2.195 109 A HA 0.449 4.769 4.320 0.000 0.000 0.210 109 A C 1.617 179.201 177.584 -0.000 0.000 1.165 109 A CA 1.203 53.240 52.037 0.001 0.000 0.806 109 A CB -0.287 18.713 19.000 0.000 0.000 0.847 109 A HN 1.662 nan 8.150 nan 0.000 0.482 110 G N -1.984 106.815 108.800 -0.001 0.000 2.227 110 G HA2 -0.128 3.832 3.960 0.000 0.000 0.168 110 G HA3 -0.128 3.832 3.960 0.000 0.000 0.168 110 G C 0.077 174.975 174.900 -0.003 0.000 1.006 110 G CA 0.014 45.113 45.100 -0.002 0.000 0.684 110 G HN 0.273 nan 8.290 nan 0.000 0.489 111 M N 0.838 120.436 119.600 -0.002 0.000 2.359 111 M HA 0.369 4.849 4.480 0.000 0.000 0.322 111 M C 0.531 176.829 176.300 -0.004 0.000 1.166 111 M CA -0.779 54.519 55.300 -0.003 0.000 1.067 111 M CB 0.801 33.400 32.600 -0.002 0.000 1.523 111 M HN 0.147 nan 8.290 nan 0.000 0.467 112 N N 1.737 120.435 118.700 -0.004 0.000 2.475 112 N HA 0.112 4.852 4.740 0.000 0.000 0.267 112 N C -2.276 173.231 175.510 -0.005 0.000 1.169 112 N CA -1.213 51.833 53.050 -0.006 0.000 0.947 112 N CB 1.302 39.785 38.487 -0.006 0.000 1.061 112 N HN 0.253 nan 8.380 nan 0.000 0.466 113 P HA -0.046 nan 4.420 nan 0.000 0.213 113 P C 1.757 179.054 177.300 -0.004 0.000 1.170 113 P CA 1.139 64.236 63.100 -0.005 0.000 0.893 113 P CB 0.177 31.873 31.700 -0.007 0.000 0.784 114 M N -0.500 119.097 119.600 -0.006 0.000 2.260 114 M HA -0.166 4.314 4.480 0.000 0.000 0.261 114 M C 1.178 177.476 176.300 -0.003 0.000 1.066 114 M CA 1.673 56.970 55.300 -0.005 0.000 1.082 114 M CB -1.507 31.089 32.600 -0.006 0.000 1.388 114 M HN 0.005 nan 8.290 nan 0.000 0.419 115 D N -0.121 120.277 120.400 -0.003 0.000 2.144 115 D HA 0.019 4.659 4.640 0.000 0.000 0.207 115 D C 2.237 178.536 176.300 -0.002 0.000 0.970 115 D CA 0.734 54.733 54.000 -0.003 0.000 0.853 115 D CB -0.226 40.572 40.800 -0.003 0.000 1.007 115 D HN 0.301 nan 8.370 nan 0.000 0.469 116 L N 1.011 122.233 121.223 -0.001 0.000 2.137 116 L HA -0.223 4.117 4.340 0.000 0.000 0.213 116 L C 2.464 179.335 176.870 0.001 0.000 1.085 116 L CA 1.224 56.064 54.840 -0.000 0.000 0.760 116 L CB -0.373 41.686 42.059 -0.000 0.000 0.893 116 L HN 0.047 nan 8.230 nan 0.000 0.434 117 K N 0.308 120.708 120.400 0.001 0.000 2.097 117 K HA -0.199 4.121 4.320 0.000 0.000 0.205 117 K C 2.305 178.906 176.600 0.002 0.000 1.050 117 K CA 1.095 57.383 56.287 0.002 0.000 0.938 117 K CB 0.068 32.570 32.500 0.002 0.000 0.718 117 K HN 0.120 nan 8.250 nan 0.000 0.442 118 R N -0.169 120.332 120.500 0.000 0.000 2.057 118 R HA -0.052 4.288 4.340 0.000 0.000 0.229 118 R C 2.370 178.670 176.300 -0.000 0.000 1.136 118 R CA 1.603 57.703 56.100 -0.000 0.000 0.952 118 R CB -0.672 29.628 30.300 -0.001 0.000 0.848 118 R HN 0.383 nan 8.270 nan 0.000 0.430 119 G N 1.190 109.990 108.800 -0.000 0.000 2.556 119 G HA2 -0.311 3.649 3.960 0.000 0.000 0.220 119 G HA3 -0.311 3.649 3.960 0.000 0.000 0.220 119 G C 1.441 176.341 174.900 0.000 0.000 1.156 119 G CA 1.294 46.394 45.100 -0.000 0.000 0.766 119 G HN 0.295 nan 8.290 nan 0.000 0.583 120 I N 0.653 121.224 120.570 0.001 0.000 2.179 120 I HA -0.131 4.039 4.170 0.000 0.000 0.242 120 I C 2.252 178.369 176.117 0.000 0.000 1.088 120 I CA 1.361 62.662 61.300 0.002 0.000 1.357 120 I CB -0.198 37.804 38.000 0.003 0.000 1.051 120 I HN 0.094 nan 8.210 nan 0.000 0.409 121 D N 0.519 120.919 120.400 0.000 0.000 2.264 121 D HA -0.180 4.460 4.640 0.000 0.000 0.208 121 D C 2.008 178.306 176.300 -0.004 0.000 0.966 121 D CA 0.981 54.980 54.000 -0.002 0.000 0.864 121 D CB -0.008 40.791 40.800 -0.001 0.000 0.933 121 D HN 0.344 nan 8.370 nan 0.000 0.499 122 K N 0.864 121.263 120.400 -0.003 0.000 2.005 122 K HA -0.024 4.296 4.320 0.000 0.000 0.206 122 K C 2.126 178.724 176.600 -0.004 0.000 1.044 122 K CA 0.951 57.236 56.287 -0.003 0.000 0.942 122 K CB -0.031 32.468 32.500 -0.002 0.000 0.727 122 K HN -0.070 nan 8.250 nan 0.000 0.439 123 A N 0.842 123.660 122.820 -0.002 0.000 1.997 123 A HA -0.173 4.147 4.320 0.000 0.000 0.221 123 A C 2.186 179.768 177.584 -0.003 0.000 1.172 123 A CA 1.933 53.969 52.037 -0.002 0.000 0.645 123 A CB -0.703 18.296 19.000 -0.000 0.000 0.813 123 A HN 0.222 nan 8.150 nan 0.000 0.454 124 V N -0.873 119.038 119.914 -0.005 0.000 2.256 124 V HA -0.173 3.947 4.120 0.000 0.000 0.240 124 V C 2.658 178.744 176.094 -0.012 0.000 1.036 124 V CA 2.296 64.590 62.300 -0.009 0.000 1.008 124 V CB -1.235 30.581 31.823 -0.011 0.000 0.648 124 V HN 0.597 nan 8.190 nan 0.000 0.453 125 T N 0.678 115.224 114.554 -0.013 0.000 2.792 125 T HA -0.263 4.087 4.350 0.000 0.000 0.268 125 T C 1.828 176.521 174.700 -0.011 0.000 1.059 125 T CA 1.717 63.808 62.100 -0.014 0.000 1.136 125 T CB -0.406 68.455 68.868 -0.012 0.000 0.846 125 T HN 0.568 nan 8.240 nan 0.000 0.489 126 A N 1.395 124.211 122.820 -0.008 0.000 1.835 126 A HA 0.436 4.756 4.320 0.000 0.000 0.213 126 A C 2.705 180.286 177.584 -0.005 0.000 1.210 126 A CA 1.260 53.294 52.037 -0.005 0.000 0.605 126 A CB -1.256 17.743 19.000 -0.003 0.000 0.860 126 A HN 0.479 nan 8.150 nan 0.000 0.447 127 A N -0.359 122.458 122.820 -0.005 0.000 2.032 127 A HA -0.034 4.286 4.320 0.000 0.000 0.221 127 A C 2.097 179.677 177.584 -0.006 0.000 1.165 127 A CA 1.840 53.875 52.037 -0.003 0.000 0.645 127 A CB -0.900 18.098 19.000 -0.003 0.000 0.807 127 A HN 0.434 nan 8.150 nan 0.000 0.453 128 V N -0.361 119.546 119.914 -0.012 0.000 2.515 128 V HA -0.237 3.883 4.120 0.000 0.000 0.250 128 V C 2.281 178.368 176.094 -0.012 0.000 1.058 128 V CA 2.230 64.520 62.300 -0.017 0.000 1.064 128 V CB -0.692 31.116 31.823 -0.026 0.000 0.675 128 V HN 0.660 nan 8.190 nan 0.000 0.461 129 E N -0.221 119.974 120.200 -0.009 0.000 2.075 129 E HA -0.149 4.201 4.350 0.000 0.000 0.190 129 E C 2.177 178.776 176.600 -0.002 0.000 0.969 129 E CA 0.619 57.015 56.400 -0.005 0.000 0.815 129 E CB -0.101 29.596 29.700 -0.005 0.000 0.776 129 E HN 0.431 nan 8.360 nan 0.000 0.457 130 E N 0.957 121.156 120.200 -0.000 0.000 2.273 130 E HA -0.199 4.151 4.350 0.000 0.000 0.198 130 E C 1.705 178.308 176.600 0.005 0.000 1.002 130 E CA 0.564 56.966 56.400 0.003 0.000 0.828 130 E CB -0.034 29.668 29.700 0.004 0.000 0.747 130 E HN 0.123 nan 8.360 nan 0.000 0.491 131 L N 0.183 121.407 121.223 0.002 0.000 2.162 131 L HA 0.026 4.366 4.340 0.000 0.000 0.205 131 L C 1.663 178.535 176.870 0.003 0.000 1.086 131 L CA 1.290 56.132 54.840 0.003 0.000 0.778 131 L CB -0.004 42.054 42.059 -0.001 0.000 0.928 131 L HN -0.079 nan 8.230 nan 0.000 0.446 132 K N -0.415 119.986 120.400 0.000 0.000 2.574 132 K HA -0.016 4.304 4.320 0.000 0.000 0.193 132 K C 1.773 178.375 176.600 0.004 0.000 1.035 132 K CA 0.569 56.856 56.287 0.001 0.000 0.982 132 K CB -0.050 32.449 32.500 -0.002 0.000 0.795 132 K HN 0.437 nan 8.250 nan 0.000 0.491 133 A N 1.460 124.283 122.820 0.005 0.000 1.835 133 A HA -0.071 4.249 4.320 0.000 0.000 0.213 133 A C 1.986 179.576 177.584 0.010 0.000 1.210 133 A CA 0.723 52.765 52.037 0.007 0.000 0.605 133 A CB -0.483 18.522 19.000 0.008 0.000 0.860 133 A HN 0.110 nan 8.150 nan 0.000 0.447 134 L N 0.448 121.678 121.223 0.013 0.000 2.081 134 L HA -0.115 4.225 4.340 0.000 0.000 0.212 134 L C 1.539 178.418 176.870 0.015 0.000 1.080 134 L CA 1.160 56.010 54.840 0.017 0.000 0.754 134 L CB -1.244 40.827 42.059 0.020 0.000 0.893 134 L HN 0.424 nan 8.230 nan 0.000 0.433 135 S N 0.485 116.192 115.700 0.012 0.000 3.225 135 S HA -0.004 4.466 4.470 0.000 0.000 0.378 135 S C -0.114 174.492 174.600 0.010 0.000 1.190 135 S CA -0.276 57.930 58.200 0.010 0.000 1.104 135 S CB -0.133 63.072 63.200 0.007 0.000 0.795 135 S HN 0.076 nan 8.310 nan 0.000 0.517 136 V N 9.749 129.670 119.914 0.012 0.000 2.328 136 V HA 0.317 4.437 4.120 0.000 0.000 0.278 136 V C -1.684 174.416 176.094 0.010 0.000 1.021 136 V CA -1.765 60.541 62.300 0.011 0.000 0.838 136 V CB 0.836 32.667 31.823 0.014 0.000 0.999 136 V HN 0.759 nan 8.190 nan 0.000 0.447 137 P HA -0.125 nan 4.420 nan 0.000 0.275 137 P C -0.140 177.164 177.300 0.007 0.000 1.227 137 P CA 0.184 63.288 63.100 0.007 0.000 0.808 137 P CB 0.305 32.009 31.700 0.006 0.000 0.858 138 C N 1.006 120.309 119.300 0.006 0.000 3.079 138 C HA 0.302 4.762 4.460 0.000 0.000 0.246 138 C C 1.184 176.176 174.990 0.003 0.000 1.025 138 C CA 0.030 59.052 59.018 0.005 0.000 1.081 138 C CB -1.365 26.379 27.740 0.007 0.000 1.757 138 C HN 0.554 nan 8.230 nan 0.000 0.646 139 S N 0.587 116.288 115.700 0.003 0.000 2.527 139 S HA 0.086 4.556 4.470 0.000 0.000 0.227 139 S C 0.360 174.960 174.600 0.001 0.000 1.059 139 S CA 0.177 58.378 58.200 0.001 0.000 0.919 139 S CB 0.041 63.242 63.200 0.001 0.000 0.805 139 S HN 0.921 nan 8.310 nan 0.000 0.500 140 D N 2.337 122.738 120.400 0.002 0.000 2.348 140 D HA 0.084 4.724 4.640 0.000 0.000 0.253 140 D C 0.683 176.984 176.300 0.001 0.000 1.161 140 D CA 0.001 54.001 54.000 0.001 0.000 0.876 140 D CB 1.127 41.928 40.800 0.002 0.000 1.160 140 D HN 0.161 nan 8.370 nan 0.000 0.459 141 S N 1.682 117.382 115.700 0.000 0.000 2.559 141 S HA -0.246 4.224 4.470 0.000 0.000 0.250 141 S C 1.347 175.947 174.600 0.001 0.000 0.977 141 S CA 0.726 58.926 58.200 -0.000 0.000 0.958 141 S CB -0.309 62.890 63.200 -0.001 0.000 0.751 141 S HN 0.661 nan 8.310 nan 0.000 0.534 142 K N 1.323 121.724 120.400 0.001 0.000 2.141 142 K HA 0.257 4.577 4.320 0.000 0.000 0.202 142 K C 2.242 178.844 176.600 0.003 0.000 1.045 142 K CA 0.739 57.027 56.287 0.002 0.000 0.971 142 K CB -0.432 32.069 32.500 0.002 0.000 0.795 142 K HN 0.353 nan 8.250 nan 0.000 0.459 143 A N 1.354 124.176 122.820 0.004 0.000 2.014 143 A HA -0.009 4.311 4.320 0.000 0.000 0.218 143 A C 1.983 179.570 177.584 0.005 0.000 1.163 143 A CA 0.770 52.809 52.037 0.005 0.000 0.652 143 A CB -0.437 18.567 19.000 0.005 0.000 0.808 143 A HN 0.323 nan 8.150 nan 0.000 0.449 144 I N -0.313 120.260 120.570 0.004 0.000 2.286 144 I HA -0.290 3.880 4.170 0.000 0.000 0.248 144 I C 2.956 179.075 176.117 0.004 0.000 1.115 144 I CA 0.985 62.287 61.300 0.003 0.000 1.392 144 I CB -0.270 37.730 38.000 0.001 0.000 1.065 144 I HN 0.387 nan 8.210 nan 0.000 0.418 145 A N 0.338 123.160 122.820 0.003 0.000 1.877 145 A HA -0.274 4.046 4.320 0.000 0.000 0.216 145 A C 2.207 179.794 177.584 0.005 0.000 1.186 145 A CA 1.604 53.643 52.037 0.003 0.000 0.620 145 A CB -0.704 18.297 19.000 0.003 0.000 0.822 145 A HN 0.464 nan 8.150 nan 0.000 0.443 146 Q N -0.499 119.304 119.800 0.005 0.000 2.152 146 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 146 Q C 2.131 178.135 176.000 0.008 0.000 0.985 146 Q CA 1.688 57.494 55.803 0.006 0.000 0.863 146 Q CB -0.477 28.265 28.738 0.007 0.000 0.904 146 Q HN 0.514 nan 8.270 nan 0.000 0.422 147 V N 0.361 120.280 119.914 0.009 0.000 2.221 147 V HA -0.194 3.926 4.120 0.000 0.000 0.242 147 V C 2.296 178.398 176.094 0.012 0.000 1.041 147 V CA 2.079 64.385 62.300 0.011 0.000 0.995 147 V CB -1.291 30.539 31.823 0.012 0.000 0.635 147 V HN 0.555 nan 8.190 nan 0.000 0.448 148 G N -0.718 108.089 108.800 0.011 0.000 2.507 148 G HA2 -0.298 3.662 3.960 0.000 0.000 0.221 148 G HA3 -0.298 3.662 3.960 0.000 0.000 0.221 148 G C 1.646 176.553 174.900 0.011 0.000 1.119 148 G CA 1.769 46.877 45.100 0.012 0.000 0.751 148 G HN 0.485 nan 8.290 nan 0.000 0.574 149 T N 0.968 115.527 114.554 0.008 0.000 2.867 149 T HA 0.019 4.369 4.350 0.000 0.000 0.268 149 T C 2.298 177.003 174.700 0.007 0.000 1.057 149 T CA 0.820 62.924 62.100 0.007 0.000 1.136 149 T CB -0.088 68.783 68.868 0.005 0.000 0.874 149 T HN 0.325 nan 8.240 nan 0.000 0.466 150 I N 0.659 121.234 120.570 0.008 0.000 2.876 150 I HA -0.000 4.170 4.170 0.000 0.000 0.264 150 I C 2.136 178.259 176.117 0.010 0.000 1.204 150 I CA 0.549 61.853 61.300 0.008 0.000 1.485 150 I CB -0.087 37.917 38.000 0.008 0.000 1.103 150 I HN 0.109 nan 8.210 nan 0.000 0.446 151 S N 0.829 116.537 115.700 0.013 0.000 2.527 151 S HA 0.145 4.615 4.470 0.000 0.000 0.222 151 S C 1.676 176.285 174.600 0.015 0.000 0.985 151 S CA 0.731 58.940 58.200 0.016 0.000 0.921 151 S CB 0.140 63.354 63.200 0.024 0.000 0.772 151 S HN 0.479 nan 8.310 nan 0.000 0.529 152 A N 1.340 124.168 122.820 0.012 0.000 2.500 152 A HA 0.442 4.762 4.320 0.000 0.000 0.267 152 A C 0.573 178.161 177.584 0.007 0.000 1.290 152 A CA -0.357 51.687 52.037 0.011 0.000 0.928 152 A CB -0.409 18.598 19.000 0.010 0.000 1.066 152 A HN 0.370 nan 8.150 nan 0.000 0.516 153 N N -0.281 118.423 118.700 0.006 0.000 2.746 153 N HA -0.209 4.531 4.740 0.000 0.000 0.250 153 N C 0.204 175.715 175.510 0.003 0.000 1.055 153 N CA 1.048 54.100 53.050 0.004 0.000 0.699 153 N CB -1.863 36.626 38.487 0.003 0.000 0.919 153 N HN 0.510 nan 8.380 nan 0.000 0.548 154 S N -1.569 114.133 115.700 0.003 0.000 3.490 154 S HA -0.230 4.240 4.470 0.000 0.000 0.301 154 S C -0.370 174.232 174.600 0.003 0.000 1.233 154 S CA 0.824 59.025 58.200 0.002 0.000 0.914 154 S CB -1.040 62.160 63.200 0.000 0.000 1.047 154 S HN 0.765 nan 8.310 nan 0.000 0.602 155 D N 1.374 121.776 120.400 0.004 0.000 2.441 155 D HA 0.222 4.862 4.640 0.000 0.000 0.221 155 D C 1.128 177.430 176.300 0.004 0.000 1.156 155 D CA -0.265 53.737 54.000 0.003 0.000 0.896 155 D CB 0.499 41.302 40.800 0.004 0.000 1.028 155 D HN 0.476 nan 8.370 nan 0.000 0.509 156 E N 1.352 121.553 120.200 0.003 0.000 2.130 156 E HA -0.178 4.172 4.350 0.000 0.000 0.196 156 E C 1.521 178.123 176.600 0.003 0.000 0.998 156 E CA 1.267 57.668 56.400 0.003 0.000 0.806 156 E CB 0.150 29.851 29.700 0.002 0.000 0.738 156 E HN 0.498 nan 8.360 nan 0.000 0.459 157 T N 1.042 115.598 114.554 0.002 0.000 2.699 157 T HA -0.183 4.167 4.350 0.000 0.000 0.268 157 T C 2.101 176.802 174.700 0.002 0.000 1.036 157 T CA 1.477 63.578 62.100 0.002 0.000 1.147 157 T CB -0.327 68.543 68.868 0.002 0.000 0.862 157 T HN 0.001 nan 8.240 nan 0.000 0.446 158 V N 1.485 121.401 119.914 0.004 0.000 2.216 158 V HA -0.106 4.014 4.120 0.000 0.000 0.243 158 V C 2.929 179.025 176.094 0.004 0.000 1.044 158 V CA 2.019 64.322 62.300 0.005 0.000 0.995 158 V CB -1.634 30.194 31.823 0.007 0.000 0.633 158 V HN 0.580 nan 8.190 nan 0.000 0.446 159 G N -0.014 108.789 108.800 0.005 0.000 2.663 159 G HA2 -0.447 3.513 3.960 0.000 0.000 0.222 159 G HA3 -0.447 3.513 3.960 0.000 0.000 0.222 159 G C 1.633 176.534 174.900 0.002 0.000 1.146 159 G CA 1.793 46.895 45.100 0.004 0.000 0.764 159 G HN 0.543 nan 8.290 nan 0.000 0.608 160 K N 0.060 120.461 120.400 0.001 0.000 1.985 160 K HA 0.020 4.340 4.320 0.000 0.000 0.210 160 K C 2.636 179.235 176.600 -0.001 0.000 1.047 160 K CA 1.182 57.469 56.287 0.000 0.000 0.932 160 K CB -0.382 32.119 32.500 0.000 0.000 0.716 160 K HN 0.348 nan 8.250 nan 0.000 0.439 161 L N 1.136 122.358 121.223 -0.001 0.000 2.034 161 L HA -0.292 4.048 4.340 0.000 0.000 0.217 161 L C 2.493 179.361 176.870 -0.004 0.000 1.077 161 L CA 1.626 56.465 54.840 -0.002 0.000 0.769 161 L CB -0.417 41.642 42.059 -0.001 0.000 0.890 161 L HN 0.331 nan 8.230 nan 0.000 0.435 162 I N -0.791 119.777 120.570 -0.003 0.000 2.090 162 I HA -0.329 3.841 4.170 0.000 0.000 0.236 162 I C 2.813 178.926 176.117 -0.007 0.000 1.064 162 I CA 1.281 62.577 61.300 -0.006 0.000 1.324 162 I CB -0.671 37.327 38.000 -0.003 0.000 1.044 162 I HN 0.249 nan 8.210 nan 0.000 0.399 163 A N 0.613 123.430 122.820 -0.004 0.000 1.915 163 A HA -0.302 4.018 4.320 0.000 0.000 0.220 163 A C 2.183 179.764 177.584 -0.005 0.000 1.198 163 A CA 2.297 54.332 52.037 -0.004 0.000 0.647 163 A CB -0.889 18.110 19.000 -0.002 0.000 0.825 163 A HN 0.547 nan 8.150 nan 0.000 0.456 164 E N -0.634 119.563 120.200 -0.005 0.000 2.153 164 E HA -0.100 4.250 4.350 0.000 0.000 0.194 164 E C 2.316 178.912 176.600 -0.007 0.000 0.988 164 E CA 0.849 57.246 56.400 -0.005 0.000 0.811 164 E CB -0.275 29.422 29.700 -0.004 0.000 0.746 164 E HN 0.674 nan 8.360 nan 0.000 0.466 165 A N 1.301 124.116 122.820 -0.009 0.000 1.854 165 A HA -0.143 4.177 4.320 0.000 0.000 0.214 165 A C 2.180 179.757 177.584 -0.013 0.000 1.192 165 A CA 1.140 53.170 52.037 -0.012 0.000 0.611 165 A CB -0.416 18.576 19.000 -0.014 0.000 0.832 165 A HN 0.104 nan 8.150 nan 0.000 0.442 166 M N -0.820 118.772 119.600 -0.013 0.000 2.213 166 M HA -0.163 4.317 4.480 0.000 0.000 0.263 166 M C 1.370 177.664 176.300 -0.010 0.000 1.062 166 M CA 1.738 57.030 55.300 -0.013 0.000 1.105 166 M CB -0.591 32.002 32.600 -0.013 0.000 1.385 166 M HN 0.366 nan 8.290 nan 0.000 0.417 167 D N 0.287 120.682 120.400 -0.008 0.000 2.378 167 D HA -0.059 4.581 4.640 0.000 0.000 0.227 167 D C 1.796 178.092 176.300 -0.007 0.000 1.012 167 D CA 0.747 54.743 54.000 -0.007 0.000 0.905 167 D CB 0.308 41.104 40.800 -0.005 0.000 0.895 167 D HN 0.038 nan 8.370 nan 0.000 0.532 168 K N -0.675 119.720 120.400 -0.008 0.000 2.399 168 K HA 0.115 4.435 4.320 0.000 0.000 0.196 168 K C 0.881 177.476 176.600 -0.009 0.000 1.103 168 K CA 0.451 56.733 56.287 -0.008 0.000 0.986 168 K CB 1.512 34.007 32.500 -0.009 0.000 0.952 168 K HN 0.152 nan 8.250 nan 0.000 0.541 169 V N -2.997 116.910 119.914 -0.011 0.000 3.261 169 V HA 0.439 4.559 4.120 0.000 0.000 0.330 169 V C 0.257 176.344 176.094 -0.012 0.000 1.461 169 V CA -0.200 62.093 62.300 -0.012 0.000 1.127 169 V CB 0.086 31.900 31.823 -0.014 0.000 1.044 169 V HN 0.218 nan 8.190 nan 0.000 0.499 170 G N 2.533 111.327 108.800 -0.011 0.000 2.750 170 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 170 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 170 G C 0.258 175.150 174.900 -0.012 0.000 1.395 170 G CA -0.002 45.092 45.100 -0.010 0.000 0.918 170 G HN 0.788 nan 8.290 nan 0.000 0.594 171 K N 0.352 120.746 120.400 -0.011 0.000 2.633 171 K HA -0.021 4.299 4.320 0.000 0.000 0.193 171 K C 0.623 177.215 176.600 -0.015 0.000 1.033 171 K CA 1.370 57.650 56.287 -0.013 0.000 0.980 171 K CB 0.385 32.880 32.500 -0.009 0.000 0.800 171 K HN 0.517 nan 8.250 nan 0.000 0.493 172 E N 1.087 121.278 120.200 -0.014 0.000 2.624 172 E HA 0.123 4.473 4.350 0.000 0.000 0.210 172 E C 0.423 177.013 176.600 -0.017 0.000 0.997 172 E CA -0.097 56.294 56.400 -0.014 0.000 0.999 172 E CB 1.174 30.868 29.700 -0.010 0.000 1.040 172 E HN 0.415 nan 8.360 nan 0.000 0.469 173 G N 0.406 109.194 108.800 -0.021 0.000 2.568 173 G HA2 0.438 4.398 3.960 0.000 0.000 0.293 173 G HA3 0.438 4.398 3.960 0.000 0.000 0.293 173 G C -0.063 174.818 174.900 -0.031 0.000 1.347 173 G CA -0.423 44.663 45.100 -0.022 0.000 1.039 173 G HN -0.036 nan 8.290 nan 0.000 0.523 174 V N 0.007 119.903 119.914 -0.031 0.000 2.539 174 V HA 0.586 4.706 4.120 0.000 0.000 0.292 174 V C -0.119 175.950 176.094 -0.042 0.000 1.045 174 V CA -0.381 61.895 62.300 -0.041 0.000 0.945 174 V CB 0.972 32.772 31.823 -0.037 0.000 0.993 174 V HN 0.489 nan 8.190 nan 0.000 0.464 175 I N 2.985 123.522 120.570 -0.054 0.000 2.571 175 I HA 0.517 4.687 4.170 0.000 0.000 0.289 175 I C -0.417 175.669 176.117 -0.052 0.000 1.115 175 I CA -0.153 61.118 61.300 -0.049 0.000 1.045 175 I CB 2.484 40.453 38.000 -0.051 0.000 1.238 175 I HN 0.617 nan 8.210 nan 0.000 0.424 176 T N 4.533 119.064 114.554 -0.038 0.000 2.907 176 T HA 0.597 4.947 4.350 0.000 0.000 0.292 176 T C -0.499 174.189 174.700 -0.021 0.000 1.043 176 T CA -0.723 61.358 62.100 -0.032 0.000 1.003 176 T CB 2.504 71.354 68.868 -0.031 0.000 1.084 176 T HN 0.383 nan 8.240 nan 0.000 0.483 177 V N 0.101 120.007 119.914 -0.013 0.000 2.378 177 V HA 0.635 4.755 4.120 0.000 0.000 0.288 177 V C -0.160 175.933 176.094 -0.003 0.000 1.016 177 V CA -0.814 61.483 62.300 -0.005 0.000 0.840 177 V CB 0.966 32.791 31.823 0.003 0.000 0.994 177 V HN 0.862 nan 8.190 nan 0.000 0.431 178 E N 2.575 122.773 120.200 -0.004 0.000 2.961 178 E HA 0.421 4.771 4.350 0.000 0.000 0.254 178 E C -0.913 175.687 176.600 -0.000 0.000 1.192 178 E CA -0.924 55.474 56.400 -0.003 0.000 1.069 178 E CB 0.796 30.491 29.700 -0.007 0.000 1.338 178 E HN 0.764 nan 8.360 nan 0.000 0.596 179 D N -0.155 120.244 120.400 -0.001 0.000 2.277 179 D HA 0.287 4.927 4.640 0.000 0.000 0.250 179 D C -0.150 176.149 176.300 -0.001 0.000 1.032 179 D CA -0.233 53.768 54.000 0.001 0.000 0.947 179 D CB 1.499 42.300 40.800 0.002 0.000 1.159 179 D HN 0.439 nan 8.370 nan 0.000 0.460 180 G N -0.921 107.880 108.800 0.000 0.000 2.539 180 G HA2 0.286 4.246 3.960 0.000 0.000 0.258 180 G HA3 0.286 4.246 3.960 0.000 0.000 0.258 180 G C 0.840 175.739 174.900 -0.001 0.000 1.202 180 G CA -0.302 44.798 45.100 -0.000 0.000 0.851 180 G HN 0.449 nan 8.290 nan 0.000 0.556 181 T N -2.772 111.782 114.554 -0.002 0.000 3.069 181 T HA 0.469 4.819 4.350 0.000 0.000 0.252 181 T C 0.976 175.675 174.700 -0.001 0.000 1.053 181 T CA 0.524 62.623 62.100 -0.002 0.000 0.964 181 T CB 0.346 69.213 68.868 -0.003 0.000 1.005 181 T HN 2.006 nan 8.240 nan 0.000 0.532 182 G N 1.996 110.796 108.800 -0.001 0.000 2.421 182 G HA2 0.308 4.268 3.960 0.000 0.000 0.360 182 G HA3 0.308 4.268 3.960 0.000 0.000 0.360 182 G C -0.578 174.322 174.900 -0.000 0.000 1.219 182 G CA -0.616 44.484 45.100 -0.000 0.000 1.257 182 G HN 0.618 nan 8.290 nan 0.000 0.609 183 L N -0.001 121.223 121.223 0.000 0.000 0.611 183 L HA -0.185 4.155 4.340 0.000 0.000 0.356 183 L C 0.479 177.349 176.870 -0.000 0.000 1.007 183 L CA 2.321 57.161 54.840 0.000 0.000 1.222 183 L CB -0.316 41.743 42.059 0.000 0.000 0.016 183 L HN 1.789 nan 8.230 nan 0.000 0.101 184 Q N 1.529 121.328 119.800 -0.000 0.000 2.667 184 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 184 Q C -0.609 175.391 176.000 -0.001 0.000 1.417 184 Q CA 1.025 56.827 55.803 -0.001 0.000 0.607 184 Q CB -0.590 28.148 28.738 -0.001 0.000 0.739 184 Q HN 0.594 nan 8.270 nan 0.000 0.315 185 D N 3.345 123.745 120.400 -0.001 0.000 2.455 185 D HA 0.038 4.678 4.640 0.000 0.000 0.241 185 D C 0.311 176.610 176.300 -0.002 0.000 1.138 185 D CA 0.763 54.762 54.000 -0.001 0.000 0.877 185 D CB 0.716 41.516 40.800 -0.001 0.000 1.187 185 D HN 0.309 nan 8.370 nan 0.000 0.451 186 E N 0.294 120.492 120.200 -0.003 0.000 2.221 186 E HA 0.599 4.949 4.350 0.000 0.000 0.268 186 E C -0.905 175.693 176.600 -0.005 0.000 0.933 186 E CA -0.995 55.403 56.400 -0.004 0.000 0.809 186 E CB 2.277 31.974 29.700 -0.004 0.000 1.190 186 E HN 0.124 nan 8.360 nan 0.000 0.406 187 L N 2.784 124.004 121.223 -0.005 0.000 2.543 187 L HA 0.412 4.752 4.340 0.000 0.000 0.265 187 L C -2.180 174.686 176.870 -0.007 0.000 0.945 187 L CA -0.252 54.584 54.840 -0.007 0.000 0.869 187 L CB 1.746 43.802 42.059 -0.006 0.000 1.294 187 L HN 0.608 nan 8.230 nan 0.000 0.405 188 D N 3.477 123.873 120.400 -0.008 0.000 2.622 188 D HA 0.450 5.090 4.640 0.000 0.000 0.255 188 D C -1.344 174.951 176.300 -0.009 0.000 1.246 188 D CA -0.423 53.573 54.000 -0.008 0.000 0.795 188 D CB 2.080 42.876 40.800 -0.007 0.000 1.369 188 D HN 0.303 nan 8.370 nan 0.000 0.425 189 V N 0.220 120.129 119.914 -0.009 0.000 2.472 189 V HA 0.598 4.718 4.120 0.000 0.000 0.290 189 V C 0.319 176.408 176.094 -0.009 0.000 1.037 189 V CA -0.661 61.634 62.300 -0.009 0.000 0.908 189 V CB 1.322 33.140 31.823 -0.008 0.000 0.985 189 V HN 0.608 nan 8.190 nan 0.000 0.454 190 V N 1.150 121.058 119.914 -0.009 0.000 2.962 190 V HA 0.653 4.773 4.120 0.000 0.000 0.313 190 V C -0.351 175.739 176.094 -0.007 0.000 1.099 190 V CA -1.007 61.288 62.300 -0.008 0.000 0.971 190 V CB 2.170 33.987 31.823 -0.011 0.000 1.028 190 V HN 0.715 nan 8.190 nan 0.000 0.430 191 E N 2.440 122.638 120.200 -0.004 0.000 2.341 191 E HA 0.479 4.829 4.350 0.000 0.000 0.256 191 E C 0.351 176.951 176.600 0.001 0.000 1.125 191 E CA 0.839 57.239 56.400 -0.001 0.000 0.939 191 E CB 0.814 30.514 29.700 0.001 0.000 0.991 191 E HN 1.104 nan 8.360 nan 0.000 0.458 192 G N 1.687 110.489 108.800 0.002 0.000 2.911 192 G HA2 0.744 4.704 3.960 0.000 0.000 0.299 192 G HA3 0.744 4.704 3.960 0.000 0.000 0.299 192 G C -0.933 173.977 174.900 0.015 0.000 1.283 192 G CA -0.543 44.560 45.100 0.005 0.000 0.805 192 G HN 0.419 nan 8.290 nan 0.000 0.548 193 M N -0.901 118.708 119.600 0.015 0.000 2.895 193 M HA 0.524 5.004 4.480 0.000 0.000 0.271 193 M C -2.466 173.833 176.300 -0.002 0.000 1.174 193 M CA -0.621 54.701 55.300 0.038 0.000 0.816 193 M CB 2.361 35.019 32.600 0.098 0.000 1.647 193 M HN 0.637 nan 8.290 nan 0.000 0.506 194 Q N 2.700 122.507 119.800 0.012 0.000 2.280 194 Q HA 0.545 4.885 4.340 0.000 0.000 0.259 194 Q C -2.258 173.736 176.000 -0.009 0.000 0.964 194 Q CA -0.517 55.220 55.803 -0.110 0.000 0.844 194 Q CB 1.867 30.543 28.738 -0.103 0.000 1.334 194 Q HN 0.582 nan 8.270 nan 0.000 0.423 195 F N -0.015 119.928 119.950 -0.013 0.000 2.579 195 F HA 0.545 5.072 4.527 0.000 0.000 0.324 195 F C 0.099 175.892 175.800 -0.011 0.000 1.058 195 F CA -1.135 56.860 58.000 -0.009 0.000 0.944 195 F CB 0.988 39.986 39.000 -0.004 0.000 1.245 195 F HN 0.285 nan 8.300 nan 0.000 0.477 196 D N 2.528 123.058 120.400 0.216 0.000 2.982 196 D HA 0.089 4.729 4.640 0.000 0.000 0.238 196 D C -0.160 176.222 176.300 0.136 0.000 1.168 196 D CA 0.358 54.426 54.000 0.112 0.000 0.947 196 D CB -0.057 40.795 40.800 0.087 0.000 1.147 196 D HN 0.247 nan 8.370 nan 0.000 0.450 197 R N -0.051 120.553 120.500 0.175 0.000 2.686 197 R HA 0.598 4.938 4.340 0.000 0.000 0.286 197 R C 0.361 176.671 176.300 0.017 0.000 0.969 197 R CA -0.724 55.471 56.100 0.159 0.000 0.898 197 R CB 2.188 32.700 30.300 0.353 0.000 1.183 197 R HN 0.106 nan 8.270 nan 0.000 0.456 198 G N 0.836 109.613 108.800 -0.039 0.000 2.667 198 G HA2 0.456 4.416 3.960 0.000 0.000 0.310 198 G HA3 0.456 4.416 3.960 0.000 0.000 0.310 198 G C -0.757 174.102 174.900 -0.070 0.000 1.259 198 G CA -0.566 44.424 45.100 -0.183 0.000 1.019 198 G HN 0.433 nan 8.290 nan 0.000 0.496 199 Y N -0.840 119.483 120.300 0.039 0.000 2.652 199 Y HA 0.272 4.822 4.550 0.000 0.000 0.344 199 Y C 1.342 177.306 175.900 0.108 0.000 1.254 199 Y CA -1.028 57.106 58.100 0.057 0.000 1.480 199 Y CB 0.193 38.725 38.460 0.119 0.000 1.345 199 Y HN 0.213 nan 8.280 nan 0.000 0.617 200 L N 1.244 122.713 121.223 0.410 0.000 2.240 200 L HA 0.058 4.398 4.340 0.000 0.000 0.211 200 L C 0.508 177.589 176.870 0.352 0.000 1.106 200 L CA 1.162 56.205 54.840 0.339 0.000 0.793 200 L CB -0.444 41.783 42.059 0.281 0.000 0.927 200 L HN 0.840 nan 8.230 nan 0.000 0.446 201 S N -3.102 112.833 115.700 0.391 0.000 2.543 201 S HA 0.484 4.954 4.470 0.000 0.000 0.274 201 S C -2.758 171.694 174.600 -0.247 0.000 1.149 201 S CA -1.199 57.050 58.200 0.082 0.000 0.866 201 S CB 2.044 65.272 63.200 0.046 0.000 1.111 201 S HN -0.286 nan 8.310 nan 0.000 0.457 202 P HA 0.212 nan 4.420 nan 0.000 0.317 202 P C 0.261 177.246 177.300 -0.525 0.000 1.427 202 P CA 0.554 63.171 63.100 -0.804 0.000 0.820 202 P CB -0.156 31.075 31.700 -0.783 0.000 1.894 203 Y N -4.538 115.586 120.300 -0.293 0.000 2.843 203 Y HA -0.314 4.236 4.550 0.000 0.000 0.492 203 Y C 1.963 177.740 175.900 -0.205 0.000 1.055 203 Y CA 1.486 59.427 58.100 -0.265 0.000 2.997 203 Y CB -3.172 35.076 38.460 -0.354 0.000 0.837 203 Y HN 0.081 nan 8.280 nan 0.000 0.553 204 F N 0.478 120.438 119.950 0.018 0.000 2.236 204 F HA -0.129 4.398 4.527 0.000 0.000 0.302 204 F C 1.501 177.301 175.800 0.001 0.000 1.073 204 F CA 0.991 58.999 58.000 0.014 0.000 1.336 204 F CB -0.762 38.242 39.000 0.006 0.000 1.040 204 F HN -0.008 nan 8.300 nan 0.000 0.507 205 I N 2.476 123.116 120.570 0.116 0.000 2.943 205 I HA -0.222 3.948 4.170 0.000 0.000 0.296 205 I C 0.771 176.933 176.117 0.076 0.000 1.220 205 I CA 0.525 61.866 61.300 0.068 0.000 1.409 205 I CB -0.112 37.878 38.000 -0.018 0.000 1.374 205 I HN 0.235 nan 8.210 nan 0.000 0.545 206 N N 4.852 123.601 118.700 0.081 0.000 2.184 206 N HA 0.069 4.809 4.740 0.000 0.000 0.206 206 N C -0.021 175.520 175.510 0.050 0.000 1.151 206 N CA -0.125 52.964 53.050 0.065 0.000 0.878 206 N CB 0.478 39.006 38.487 0.068 0.000 1.014 206 N HN 0.484 nan 8.380 nan 0.000 0.512 207 K N 1.133 121.563 120.400 0.051 0.000 2.842 207 K HA 0.245 4.565 4.320 0.000 0.000 0.176 207 K C -2.157 174.467 176.600 0.039 0.000 1.080 207 K CA -1.556 54.756 56.287 0.042 0.000 0.954 207 K CB 1.898 34.423 32.500 0.041 0.000 1.203 207 K HN -0.001 nan 8.250 nan 0.000 0.611 208 P HA -0.173 nan 4.420 nan 0.000 0.231 208 P C 0.211 177.524 177.300 0.021 0.000 1.154 208 P CA 1.093 64.207 63.100 0.024 0.000 0.762 208 P CB 0.506 32.217 31.700 0.019 0.000 0.790 209 E N -0.140 120.074 120.200 0.023 0.000 2.016 209 E HA -0.075 4.275 4.350 0.000 0.000 0.190 209 E C 2.063 178.674 176.600 0.018 0.000 0.985 209 E CA 1.705 58.115 56.400 0.017 0.000 0.802 209 E CB -0.926 28.785 29.700 0.017 0.000 0.762 209 E HN 0.198 nan 8.360 nan 0.000 0.448 210 T N -1.280 113.290 114.554 0.028 0.000 2.942 210 T HA 0.112 4.462 4.350 0.000 0.000 0.265 210 T C 1.348 176.074 174.700 0.043 0.000 1.062 210 T CA 0.903 63.022 62.100 0.032 0.000 1.139 210 T CB 0.015 68.908 68.868 0.042 0.000 0.883 210 T HN 0.420 nan 8.240 nan 0.000 0.468 211 G N 1.081 109.914 108.800 0.056 0.000 2.130 211 G HA2 0.112 4.072 3.960 0.000 0.000 0.216 211 G HA3 0.112 4.072 3.960 0.000 0.000 0.216 211 G C 0.032 175.021 174.900 0.148 0.000 0.999 211 G CA -0.055 45.094 45.100 0.081 0.000 0.686 211 G HN 0.908 nan 8.290 nan 0.000 0.515 212 A N -1.556 121.340 122.820 0.128 0.000 2.486 212 A HA 0.990 5.310 4.320 0.000 0.000 0.277 212 A C -0.280 177.386 177.584 0.137 0.000 1.282 212 A CA -0.131 52.008 52.037 0.170 0.000 0.784 212 A CB 1.610 20.677 19.000 0.111 0.000 1.350 212 A HN 1.256 nan 8.150 nan 0.000 0.454 213 V N 0.216 120.214 119.914 0.140 0.000 2.769 213 V HA 0.669 4.789 4.120 0.000 0.000 0.312 213 V C -0.312 175.819 176.094 0.063 0.000 1.058 213 V CA -0.427 61.938 62.300 0.108 0.000 0.952 213 V CB 1.637 33.536 31.823 0.128 0.000 1.019 213 V HN 0.907 nan 8.190 nan 0.000 0.445 214 E N 2.737 122.968 120.200 0.051 0.000 2.274 214 E HA 0.615 4.965 4.350 0.000 0.000 0.269 214 E C -2.015 174.600 176.600 0.025 0.000 0.891 214 E CA -0.537 55.880 56.400 0.028 0.000 0.784 214 E CB 1.686 31.402 29.700 0.025 0.000 1.225 214 E HN 0.623 nan 8.360 nan 0.000 0.412 215 L N 3.423 124.653 121.223 0.011 0.000 2.381 215 L HA 0.519 4.859 4.340 0.000 0.000 0.274 215 L C -0.431 176.432 176.870 -0.011 0.000 0.988 215 L CA -0.868 53.976 54.840 0.007 0.000 0.824 215 L CB 1.992 44.056 42.059 0.008 0.000 1.263 215 L HN 0.473 nan 8.230 nan 0.000 0.410 216 E N 1.541 121.732 120.200 -0.015 0.000 2.156 216 E HA 0.302 4.652 4.350 0.000 0.000 0.279 216 E C -0.159 176.406 176.600 -0.059 0.000 0.965 216 E CA -0.528 55.853 56.400 -0.031 0.000 0.789 216 E CB 1.557 31.244 29.700 -0.021 0.000 1.098 216 E HN 0.636 nan 8.360 nan 0.000 0.397 217 S N 1.731 117.382 115.700 -0.082 0.000 3.614 217 S HA -0.122 4.348 4.470 0.000 0.000 0.360 217 S C -2.037 172.432 174.600 -0.219 0.000 1.023 217 S CA 0.399 58.515 58.200 -0.141 0.000 1.114 217 S CB -1.320 61.801 63.200 -0.132 0.000 0.907 217 S HN 0.518 nan 8.310 nan 0.000 0.470 218 P HA 0.557 nan 4.420 nan 0.000 0.279 218 P C -0.128 177.039 177.300 -0.221 0.000 1.276 218 P CA -0.602 62.408 63.100 -0.150 0.000 0.801 218 P CB 0.542 32.223 31.700 -0.031 0.000 1.127 219 F N -0.566 119.391 119.950 0.011 0.000 2.432 219 F HA 0.480 5.007 4.527 0.000 0.000 0.329 219 F C 0.729 176.536 175.800 0.012 0.000 1.076 219 F CA -0.469 57.538 58.000 0.012 0.000 1.018 219 F CB 0.924 39.931 39.000 0.012 0.000 1.201 219 F HN 0.045 nan 8.300 nan 0.000 0.489 220 I N 3.135 123.849 120.570 0.240 0.000 2.569 220 I HA 0.391 4.561 4.170 0.000 0.000 0.296 220 I C -1.427 174.753 176.117 0.105 0.000 1.028 220 I CA -1.117 60.264 61.300 0.135 0.000 1.082 220 I CB 2.084 40.144 38.000 0.100 0.000 1.264 220 I HN 0.234 nan 8.210 nan 0.000 0.429 221 L N 6.892 128.157 121.223 0.070 0.000 2.298 221 L HA 0.524 4.864 4.340 0.000 0.000 0.284 221 L C -1.093 175.796 176.870 0.031 0.000 1.013 221 L CA -0.189 54.676 54.840 0.043 0.000 0.824 221 L CB 0.980 43.057 42.059 0.031 0.000 1.221 221 L HN 0.475 nan 8.230 nan 0.000 0.418 222 L N 6.145 127.382 121.223 0.023 0.000 2.301 222 L HA 0.796 5.136 4.340 0.000 0.000 0.278 222 L C -0.277 176.595 176.870 0.003 0.000 1.022 222 L CA -0.420 54.426 54.840 0.010 0.000 0.854 222 L CB 1.168 43.232 42.059 0.008 0.000 1.226 222 L HN 0.779 nan 8.230 nan 0.000 0.429 223 A N 1.825 124.645 122.820 0.000 0.000 2.381 223 A HA 0.450 4.770 4.320 0.000 0.000 0.299 223 A C -1.075 176.508 177.584 -0.002 0.000 1.049 223 A CA -0.584 51.453 52.037 0.000 0.000 0.715 223 A CB 1.483 20.486 19.000 0.005 0.000 1.222 223 A HN 0.636 nan 8.150 nan 0.000 0.428 224 D N 2.480 122.877 120.400 -0.004 0.000 2.422 224 D HA 0.490 5.130 4.640 0.000 0.000 0.227 224 D C -0.061 176.241 176.300 0.003 0.000 1.190 224 D CA 0.403 54.401 54.000 -0.004 0.000 0.905 224 D CB -0.278 40.517 40.800 -0.008 0.000 1.034 224 D HN 0.704 nan 8.370 nan 0.000 0.507 225 K N 0.740 121.145 120.400 0.008 0.000 3.663 225 K HA 0.127 4.447 4.320 0.000 0.000 0.413 225 K C -1.403 175.207 176.600 0.017 0.000 1.089 225 K CA -1.129 55.166 56.287 0.013 0.000 0.860 225 K CB 0.238 32.745 32.500 0.011 0.000 1.492 225 K HN 0.027 nan 8.250 nan 0.000 0.517 226 K N 0.847 121.259 120.400 0.020 0.000 2.118 226 K HA 0.514 4.834 4.320 0.000 0.000 0.264 226 K C -0.495 176.120 176.600 0.025 0.000 1.000 226 K CA -0.628 55.674 56.287 0.025 0.000 0.929 226 K CB 0.873 33.388 32.500 0.026 0.000 1.021 226 K HN 0.377 nan 8.250 nan 0.000 0.463 227 I N 1.651 122.239 120.570 0.030 0.000 2.439 227 I HA 0.099 4.269 4.170 0.000 0.000 0.283 227 I C 0.152 176.290 176.117 0.035 0.000 1.023 227 I CA -0.107 61.211 61.300 0.031 0.000 1.100 227 I CB 1.915 39.934 38.000 0.033 0.000 1.238 227 I HN 0.624 nan 8.210 nan 0.000 0.445 228 S N 2.828 118.546 115.700 0.029 0.000 2.807 228 S HA 0.173 4.643 4.470 0.000 0.000 0.247 228 S C 0.718 175.334 174.600 0.026 0.000 1.078 228 S CA -0.124 58.094 58.200 0.030 0.000 0.867 228 S CB 0.288 63.503 63.200 0.025 0.000 0.797 228 S HN 0.573 nan 8.310 nan 0.000 0.515 229 N N 2.904 121.617 118.700 0.021 0.000 2.402 229 N HA 0.190 4.930 4.740 0.000 0.000 0.259 229 N C 0.675 176.197 175.510 0.019 0.000 1.167 229 N CA 0.019 53.080 53.050 0.018 0.000 0.949 229 N CB 0.853 39.348 38.487 0.014 0.000 1.212 229 N HN 0.334 nan 8.380 nan 0.000 0.493 230 I N 3.192 123.775 120.570 0.021 0.000 2.399 230 I HA -0.297 3.873 4.170 0.000 0.000 0.254 230 I C 1.902 178.028 176.117 0.016 0.000 1.146 230 I CA 1.188 62.501 61.300 0.022 0.000 1.412 230 I CB 0.206 38.219 38.000 0.022 0.000 1.076 230 I HN 0.427 nan 8.210 nan 0.000 0.432 231 R N 0.823 121.331 120.500 0.012 0.000 2.119 231 R HA -0.240 4.100 4.340 0.000 0.000 0.246 231 R C 1.944 178.248 176.300 0.007 0.000 1.146 231 R CA 2.152 58.257 56.100 0.008 0.000 0.962 231 R CB -0.467 29.837 30.300 0.007 0.000 0.863 231 R HN 0.574 nan 8.270 nan 0.000 0.442 232 E N -0.180 120.025 120.200 0.008 0.000 2.265 232 E HA -0.173 4.177 4.350 0.000 0.000 0.196 232 E C 1.906 178.509 176.600 0.005 0.000 0.996 232 E CA 0.856 57.259 56.400 0.006 0.000 0.832 232 E CB 0.025 29.730 29.700 0.009 0.000 0.756 232 E HN 0.268 nan 8.360 nan 0.000 0.491 233 M N 0.220 119.825 119.600 0.008 0.000 2.115 233 M HA -0.053 4.427 4.480 0.000 0.000 0.261 233 M C 2.408 178.709 176.300 0.001 0.000 1.079 233 M CA 1.106 56.411 55.300 0.008 0.000 1.143 233 M CB -1.063 31.547 32.600 0.018 0.000 1.332 233 M HN 0.139 nan 8.290 nan 0.000 0.421 234 L N 0.602 121.827 121.223 0.003 0.000 2.143 234 L HA -0.284 4.056 4.340 0.000 0.000 0.231 234 L C -0.435 176.429 176.870 -0.010 0.000 1.106 234 L CA 2.073 56.912 54.840 -0.001 0.000 0.827 234 L CB -2.859 39.200 42.059 0.000 0.000 0.915 234 L HN 0.221 nan 8.230 nan 0.000 0.448 235 P HA -0.111 nan 4.420 nan 0.000 0.226 235 P C 1.387 178.667 177.300 -0.032 0.000 1.146 235 P CA 1.381 64.469 63.100 -0.019 0.000 0.773 235 P CB 0.202 31.892 31.700 -0.016 0.000 0.772 236 V N -1.318 118.576 119.914 -0.033 0.000 3.359 236 V HA 0.070 4.190 4.120 0.000 0.000 0.245 236 V C 2.454 178.518 176.094 -0.051 0.000 1.247 236 V CA 0.243 62.510 62.300 -0.054 0.000 1.145 236 V CB -0.508 31.286 31.823 -0.049 0.000 0.906 236 V HN -0.043 nan 8.190 nan 0.000 0.464 237 L N 0.268 121.477 121.223 -0.023 0.000 2.456 237 L HA -0.070 4.270 4.340 0.000 0.000 0.224 237 L C 2.229 179.093 176.870 -0.010 0.000 1.148 237 L CA 1.467 56.302 54.840 -0.008 0.000 0.825 237 L CB -0.182 41.883 42.059 0.010 0.000 0.937 237 L HN 0.467 nan 8.230 nan 0.000 0.450 238 E N -0.468 119.720 120.200 -0.020 0.000 2.251 238 E HA 0.038 4.388 4.350 0.000 0.000 0.194 238 E C 2.137 178.718 176.600 -0.031 0.000 0.964 238 E CA 0.621 57.011 56.400 -0.017 0.000 0.868 238 E CB 0.137 29.829 29.700 -0.013 0.000 0.828 238 E HN 0.388 nan 8.360 nan 0.000 0.481 239 A N 0.970 123.756 122.820 -0.057 0.000 2.168 239 A HA -0.025 4.295 4.320 0.000 0.000 0.215 239 A C 1.996 179.506 177.584 -0.123 0.000 1.152 239 A CA 0.672 52.657 52.037 -0.086 0.000 0.716 239 A CB 0.079 19.013 19.000 -0.110 0.000 0.794 239 A HN 0.079 nan 8.150 nan 0.000 0.465 240 V N -1.249 118.604 119.914 -0.101 0.000 3.621 240 V HA 0.143 4.263 4.120 0.000 0.000 0.285 240 V C 2.318 178.423 176.094 0.018 0.000 1.346 240 V CA 0.830 63.081 62.300 -0.082 0.000 1.104 240 V CB 0.024 31.802 31.823 -0.074 0.000 0.913 240 V HN 0.534 nan 8.190 nan 0.000 0.432 241 A N -0.284 122.542 122.820 0.010 0.000 1.975 241 A HA 0.083 4.403 4.320 0.000 0.000 0.215 241 A C 1.444 179.050 177.584 0.037 0.000 1.170 241 A CA 0.706 52.760 52.037 0.029 0.000 0.656 241 A CB 0.025 19.035 19.000 0.017 0.000 0.821 241 A HN 0.452 nan 8.150 nan 0.000 0.449 242 K N -2.134 118.281 120.400 0.025 0.000 2.118 242 K HA 0.430 4.750 4.320 0.000 0.000 0.240 242 K C 1.067 177.710 176.600 0.072 0.000 1.035 242 K CA 0.308 56.615 56.287 0.034 0.000 0.899 242 K CB 0.317 32.826 32.500 0.015 0.000 1.085 242 K HN 0.603 nan 8.250 nan 0.000 0.498 243 A N 0.300 123.169 122.820 0.082 0.000 4.115 243 A HA -0.239 4.081 4.320 0.000 0.000 0.268 243 A C 1.201 178.860 177.584 0.124 0.000 0.917 243 A CA 1.797 53.910 52.037 0.127 0.000 1.090 243 A CB -2.441 16.697 19.000 0.230 0.000 1.067 243 A HN 1.392 nan 8.150 nan 0.000 0.828 244 G N -1.237 107.626 108.800 0.105 0.000 2.321 244 G HA2 -0.312 3.648 3.960 0.000 0.000 0.287 244 G HA3 -0.312 3.648 3.960 0.000 0.000 0.287 244 G C -0.019 174.938 174.900 0.095 0.000 1.018 244 G CA 1.515 46.666 45.100 0.085 0.000 0.855 244 G HN 1.168 nan 8.290 nan 0.000 0.507 245 K N 0.722 121.217 120.400 0.158 0.000 2.207 245 K HA 0.517 4.837 4.320 0.000 0.000 0.255 245 K C -2.006 174.699 176.600 0.174 0.000 0.941 245 K CA -1.997 54.365 56.287 0.125 0.000 0.825 245 K CB 2.362 34.887 32.500 0.042 0.000 1.119 245 K HN 0.068 nan 8.250 nan 0.000 0.430 246 P HA 0.119 nan 4.420 nan 0.000 0.274 246 P C -1.118 176.276 177.300 0.156 0.000 1.260 246 P CA -0.521 62.645 63.100 0.111 0.000 0.793 246 P CB 0.640 32.381 31.700 0.068 0.000 1.048 247 L N 0.198 121.496 121.223 0.125 0.000 2.401 247 L HA 0.570 4.910 4.340 0.000 0.000 0.266 247 L C -1.440 175.470 176.870 0.067 0.000 0.991 247 L CA -1.044 53.875 54.840 0.133 0.000 0.818 247 L CB 1.711 43.843 42.059 0.122 0.000 1.321 247 L HN 0.177 nan 8.230 nan 0.000 0.413 248 L N 5.036 126.299 121.223 0.067 0.000 2.329 248 L HA 0.669 5.009 4.340 0.000 0.000 0.279 248 L C -1.234 175.653 176.870 0.028 0.000 1.014 248 L CA -0.238 54.616 54.840 0.023 0.000 0.814 248 L CB 1.464 43.544 42.059 0.034 0.000 1.257 248 L HN 0.430 nan 8.230 nan 0.000 0.424 249 I N 6.760 127.327 120.570 -0.004 0.000 2.362 249 I HA 0.385 4.555 4.170 0.000 0.000 0.289 249 I C -0.402 175.729 176.117 0.024 0.000 0.994 249 I CA -0.291 61.016 61.300 0.012 0.000 1.158 249 I CB 1.246 39.249 38.000 0.005 0.000 1.315 249 I HN 0.533 nan 8.210 nan 0.000 0.451 250 I N 5.696 126.285 120.570 0.032 0.000 2.439 250 I HA 0.682 4.852 4.170 0.000 0.000 0.283 250 I C -0.040 176.081 176.117 0.006 0.000 1.023 250 I CA -0.244 61.072 61.300 0.027 0.000 1.100 250 I CB 1.800 39.816 38.000 0.026 0.000 1.238 250 I HN 0.712 nan 8.210 nan 0.000 0.445 251 A N 4.340 127.164 122.820 0.007 0.000 2.588 251 A HA 0.422 4.743 4.320 0.000 0.000 0.290 251 A C 0.610 178.199 177.584 0.008 0.000 1.136 251 A CA -0.540 51.501 52.037 0.005 0.000 0.681 251 A CB 1.396 20.405 19.000 0.016 0.000 1.282 251 A HN 0.714 nan 8.150 nan 0.000 0.421 252 E N -0.579 119.627 120.200 0.011 0.000 2.147 252 E HA -0.148 4.202 4.350 0.000 0.000 0.199 252 E C 0.106 176.724 176.600 0.030 0.000 1.005 252 E CA 2.106 58.517 56.400 0.019 0.000 0.810 252 E CB 0.073 29.786 29.700 0.022 0.000 0.736 252 E HN 0.636 nan 8.360 nan 0.000 0.460 253 D N -3.078 117.342 120.400 0.033 0.000 2.940 253 D HA 0.111 4.751 4.640 0.000 0.000 0.304 253 D C -2.079 174.250 176.300 0.048 0.000 1.255 253 D CA -0.375 53.652 54.000 0.044 0.000 0.734 253 D CB 1.034 41.860 40.800 0.043 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.545 121.496 119.914 0.061 0.000 2.567 254 V HA 0.426 4.546 4.120 0.000 0.000 0.298 254 V C -0.540 175.597 176.094 0.071 0.000 1.047 254 V CA -0.684 61.656 62.300 0.067 0.000 0.880 254 V CB 1.590 33.464 31.823 0.085 0.000 1.009 254 V HN 0.442 nan 8.190 nan 0.000 0.429 255 E N 2.403 122.638 120.200 0.057 0.000 2.250 255 E HA 0.464 4.814 4.350 0.000 0.000 0.269 255 E C 1.420 178.051 176.600 0.051 0.000 1.018 255 E CA -0.142 56.289 56.400 0.052 0.000 0.873 255 E CB 1.639 31.363 29.700 0.040 0.000 1.134 255 E HN 0.772 nan 8.360 nan 0.000 0.403 256 G N 1.649 110.477 108.800 0.047 0.000 3.437 256 G HA2 -0.419 3.541 3.960 0.000 0.000 0.238 256 G HA3 -0.419 3.541 3.960 0.000 0.000 0.238 256 G C 1.221 176.142 174.900 0.035 0.000 1.054 256 G CA 1.663 46.787 45.100 0.040 0.000 0.704 256 G HN 0.542 nan 8.290 nan 0.000 0.713 257 E N 0.716 120.936 120.200 0.034 0.000 2.002 257 E HA 0.133 4.483 4.350 0.000 0.000 0.196 257 E C 2.941 179.562 176.600 0.035 0.000 0.974 257 E CA 0.959 57.377 56.400 0.029 0.000 0.853 257 E CB -0.852 28.863 29.700 0.025 0.000 0.808 257 E HN 0.329 nan 8.360 nan 0.000 0.492 258 A N 1.013 123.857 122.820 0.041 0.000 2.234 258 A HA -0.143 4.177 4.320 0.000 0.000 0.216 258 A C 2.076 179.704 177.584 0.073 0.000 1.167 258 A CA 1.140 53.207 52.037 0.050 0.000 0.698 258 A CB -0.465 18.564 19.000 0.048 0.000 0.779 258 A HN 0.327 nan 8.150 nan 0.000 0.475 259 L N -0.586 120.683 121.223 0.077 0.000 2.056 259 L HA 0.203 4.543 4.340 0.000 0.000 0.202 259 L C 2.511 179.428 176.870 0.078 0.000 1.086 259 L CA 2.117 57.022 54.840 0.108 0.000 0.758 259 L CB -1.000 41.122 42.059 0.105 0.000 0.912 259 L HN 0.225 nan 8.230 nan 0.000 0.446 260 A N -1.678 121.169 122.820 0.044 0.000 2.234 260 A HA -0.128 4.192 4.320 0.000 0.000 0.216 260 A C 2.052 179.633 177.584 -0.005 0.000 1.167 260 A CA 1.873 53.915 52.037 0.008 0.000 0.698 260 A CB -1.060 17.943 19.000 0.005 0.000 0.779 260 A HN 0.599 nan 8.150 nan 0.000 0.475 261 T N -0.098 114.468 114.554 0.020 0.000 2.814 261 T HA 0.055 4.405 4.350 0.000 0.000 0.254 261 T C 1.757 176.473 174.700 0.026 0.000 1.037 261 T CA 1.165 63.276 62.100 0.018 0.000 1.143 261 T CB -0.242 68.644 68.868 0.030 0.000 0.866 261 T HN 0.410 nan 8.240 nan 0.000 0.431 262 L N 1.126 122.391 121.223 0.069 0.000 2.156 262 L HA -0.000 4.340 4.340 0.000 0.000 0.208 262 L C 2.528 179.433 176.870 0.058 0.000 1.095 262 L CA 0.597 55.506 54.840 0.115 0.000 0.770 262 L CB -0.725 41.468 42.059 0.224 0.000 0.914 262 L HN 0.114 nan 8.230 nan 0.000 0.439 263 V N -0.435 119.455 119.914 -0.041 0.000 2.688 263 V HA -0.209 3.911 4.120 0.000 0.000 0.256 263 V C 2.138 178.106 176.094 -0.210 0.000 1.084 263 V CA 1.303 63.454 62.300 -0.249 0.000 1.103 263 V CB -0.168 31.528 31.823 -0.213 0.000 0.688 263 V HN 0.268 nan 8.190 nan 0.000 0.480 264 V N -1.012 118.832 119.914 -0.118 0.000 3.048 264 V HA -0.012 4.108 4.120 0.000 0.000 0.241 264 V C 1.911 177.968 176.094 -0.062 0.000 1.129 264 V CA 1.097 63.329 62.300 -0.113 0.000 1.128 264 V CB -0.475 31.293 31.823 -0.093 0.000 0.849 264 V HN 0.498 nan 8.190 nan 0.000 0.475 265 N N 0.984 119.671 118.700 -0.021 0.000 2.084 265 N HA -0.169 4.571 4.740 0.000 0.000 0.190 265 N C 1.781 177.301 175.510 0.017 0.000 1.030 265 N CA 1.903 54.956 53.050 0.004 0.000 0.849 265 N CB -0.042 38.461 38.487 0.026 0.000 1.012 265 N HN 0.588 nan 8.380 nan 0.000 0.423 266 T N -1.651 112.927 114.554 0.040 0.000 3.194 266 T HA 0.068 4.418 4.350 0.000 0.000 0.251 266 T C 1.408 176.124 174.700 0.026 0.000 1.132 266 T CA 0.133 62.271 62.100 0.063 0.000 1.028 266 T CB 0.102 69.055 68.868 0.141 0.000 0.976 266 T HN 0.033 nan 8.240 nan 0.000 0.535 267 M N 0.644 120.231 119.600 -0.023 0.000 2.466 267 M HA 0.390 4.870 4.480 0.000 0.000 0.265 267 M C 2.151 178.428 176.300 -0.039 0.000 1.122 267 M CA 1.042 56.307 55.300 -0.058 0.000 1.157 267 M CB 0.109 32.631 32.600 -0.131 0.000 1.352 267 M HN 0.061 nan 8.290 nan 0.000 0.464 268 R N -0.554 119.929 120.500 -0.029 0.000 2.297 268 R HA 0.297 4.637 4.340 0.000 0.000 0.197 268 R C 0.873 177.171 176.300 -0.003 0.000 0.943 268 R CA 0.709 56.797 56.100 -0.020 0.000 1.038 268 R CB 0.103 30.391 30.300 -0.020 0.000 0.957 268 R HN 0.596 nan 8.270 nan 0.000 0.484 269 G N 1.134 109.938 108.800 0.007 0.000 2.148 269 G HA2 -0.212 3.748 3.960 0.000 0.000 0.203 269 G HA3 -0.212 3.748 3.960 0.000 0.000 0.203 269 G C 0.112 175.026 174.900 0.023 0.000 0.993 269 G CA -0.535 44.576 45.100 0.018 0.000 0.661 269 G HN 0.208 nan 8.290 nan 0.000 0.518 270 I N 1.901 122.484 120.570 0.022 0.000 2.256 270 I HA 0.387 4.557 4.170 0.000 0.000 0.294 270 I C 0.816 176.957 176.117 0.039 0.000 1.127 270 I CA -0.796 60.519 61.300 0.026 0.000 1.247 270 I CB 0.648 38.659 38.000 0.017 0.000 1.460 270 I HN 0.096 nan 8.210 nan 0.000 0.511 271 V N 4.680 124.622 119.914 0.046 0.000 3.814 271 V HA -0.242 3.878 4.120 0.000 0.000 0.480 271 V C 0.181 176.321 176.094 0.076 0.000 0.682 271 V CA 0.434 62.771 62.300 0.060 0.000 1.959 271 V CB -1.496 30.361 31.823 0.056 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 4.002 124.452 120.400 0.083 0.000 2.368 272 K HA 0.696 5.016 4.320 0.000 0.000 0.282 272 K C -0.171 176.498 176.600 0.115 0.000 1.035 272 K CA -0.130 56.220 56.287 0.106 0.000 0.973 272 K CB 1.351 33.907 32.500 0.095 0.000 0.957 272 K HN 0.528 nan 8.250 nan 0.000 0.474 273 V N 0.624 120.630 119.914 0.154 0.000 3.159 273 V HA 0.870 4.990 4.120 0.000 0.000 0.308 273 V C -1.156 174.965 176.094 0.046 0.000 1.190 273 V CA -1.059 61.304 62.300 0.106 0.000 1.037 273 V CB 2.248 34.137 31.823 0.110 0.000 1.060 273 V HN 0.822 nan 8.190 nan 0.000 0.437 274 A N 1.275 123.966 122.820 -0.216 0.000 2.594 274 A HA 1.037 5.357 4.320 0.000 0.000 0.295 274 A C -0.918 176.369 177.584 -0.495 0.000 1.071 274 A CA -0.045 51.507 52.037 -0.809 0.000 0.685 274 A CB 1.951 20.598 19.000 -0.590 0.000 1.285 274 A HN 1.959 nan 8.150 nan 0.000 0.405 275 A N 0.170 122.638 122.820 -0.586 0.000 2.498 275 A HA 0.933 5.253 4.320 0.000 0.000 0.298 275 A C -0.664 176.871 177.584 -0.082 0.000 1.075 275 A CA -0.094 51.830 52.037 -0.188 0.000 0.714 275 A CB 1.571 20.536 19.000 -0.060 0.000 1.299 275 A HN 2.364 nan 8.150 nan 0.000 0.407 276 V N -1.392 118.533 119.914 0.018 0.000 3.048 276 V HA 0.554 4.674 4.120 0.000 0.000 0.303 276 V C -0.600 175.548 176.094 0.091 0.000 1.214 276 V CA -1.339 61.011 62.300 0.083 0.000 0.984 276 V CB 1.322 33.223 31.823 0.131 0.000 1.054 276 V HN 0.911 nan 8.190 nan 0.000 0.430 277 K N 2.200 122.653 120.400 0.090 0.000 2.469 277 K HA 0.499 4.819 4.320 0.000 0.000 0.274 277 K C 0.800 177.415 176.600 0.024 0.000 0.983 277 K CA 0.530 56.852 56.287 0.059 0.000 0.974 277 K CB 0.748 33.285 32.500 0.062 0.000 0.913 277 K HN 1.148 nan 8.250 nan 0.000 0.493 278 A N 4.274 127.078 122.820 -0.027 0.000 2.364 278 A HA 0.177 4.497 4.320 0.000 0.000 0.258 278 A C -2.023 175.458 177.584 -0.172 0.000 1.131 278 A CA -0.740 51.218 52.037 -0.131 0.000 0.800 278 A CB -0.492 18.452 19.000 -0.094 0.000 1.086 278 A HN 0.546 nan 8.150 nan 0.000 0.508 279 P HA 0.404 nan 4.420 nan 0.000 0.284 279 P C 0.693 177.957 177.300 -0.061 0.000 1.253 279 P CA 1.106 64.066 63.100 -0.233 0.000 0.800 279 P CB 0.874 32.336 31.700 -0.397 0.000 0.961 280 G N 2.873 111.698 108.800 0.042 0.000 2.581 280 G HA2 -0.169 3.791 3.960 0.000 0.000 0.291 280 G HA3 -0.169 3.791 3.960 0.000 0.000 0.291 280 G C -0.511 174.548 174.900 0.265 0.000 1.277 280 G CA 0.738 45.931 45.100 0.156 0.000 0.959 280 G HN 0.772 nan 8.290 nan 0.000 0.554 281 F N -3.427 116.522 119.950 -0.003 0.000 2.831 281 F HA 0.725 5.252 4.527 0.000 0.000 0.318 281 F C 0.913 176.719 175.800 0.010 0.000 1.174 281 F CA 0.393 58.394 58.000 0.002 0.000 0.918 281 F CB 0.715 39.722 39.000 0.013 0.000 1.364 281 F HN 2.453 nan 8.300 nan 0.000 0.475 282 G N 0.989 109.796 108.800 0.012 0.000 2.527 282 G HA2 -0.251 3.709 3.960 0.000 0.000 0.268 282 G HA3 -0.251 3.709 3.960 0.000 0.000 0.268 282 G C 0.136 174.978 174.900 -0.097 0.000 1.175 282 G CA 0.484 45.525 45.100 -0.099 0.000 0.962 282 G HN 0.911 nan 8.290 nan 0.000 0.560 283 D N 0.957 121.283 120.400 -0.124 0.000 2.249 283 D HA -0.012 4.628 4.640 0.000 0.000 0.205 283 D C 2.532 178.773 176.300 -0.098 0.000 0.962 283 D CA 1.177 55.128 54.000 -0.082 0.000 0.860 283 D CB -0.016 40.747 40.800 -0.061 0.000 0.955 283 D HN 0.632 nan 8.370 nan 0.000 0.505 284 R N 1.118 121.528 120.500 -0.150 0.000 2.276 284 R HA 0.068 4.408 4.340 0.000 0.000 0.203 284 R C 2.087 178.314 176.300 -0.121 0.000 1.017 284 R CA 0.347 56.365 56.100 -0.137 0.000 1.010 284 R CB -0.225 29.973 30.300 -0.170 0.000 0.900 284 R HN 0.004 nan 8.270 nan 0.000 0.469 285 R N 2.113 122.543 120.500 -0.116 0.000 2.066 285 R HA -0.058 4.282 4.340 0.000 0.000 0.232 285 R C 1.234 177.493 176.300 -0.069 0.000 1.131 285 R CA 1.520 57.573 56.100 -0.079 0.000 0.955 285 R CB -0.046 30.235 30.300 -0.032 0.000 0.851 285 R HN 0.220 nan 8.270 nan 0.000 0.432 286 K N -0.092 120.274 120.400 -0.056 0.000 2.442 286 K HA -0.025 4.295 4.320 0.000 0.000 0.198 286 K C 1.682 178.253 176.600 -0.049 0.000 1.042 286 K CA 0.912 57.172 56.287 -0.045 0.000 0.958 286 K CB 0.175 32.656 32.500 -0.032 0.000 0.766 286 K HN 0.271 nan 8.250 nan 0.000 0.474 287 A N 0.886 123.671 122.820 -0.059 0.000 1.909 287 A HA 0.067 4.387 4.320 0.000 0.000 0.209 287 A C 2.040 179.587 177.584 -0.062 0.000 1.247 287 A CA 0.234 52.238 52.037 -0.055 0.000 0.660 287 A CB -0.204 18.762 19.000 -0.057 0.000 0.910 287 A HN 0.047 nan 8.150 nan 0.000 0.465 288 M N -0.353 119.200 119.600 -0.078 0.000 2.082 288 M HA -0.179 4.301 4.480 0.000 0.000 0.258 288 M C 2.251 178.491 176.300 -0.100 0.000 1.069 288 M CA 1.840 57.086 55.300 -0.089 0.000 1.102 288 M CB -0.489 32.043 32.600 -0.113 0.000 1.336 288 M HN 0.534 nan 8.290 nan 0.000 0.404 289 L N 0.198 121.355 121.223 -0.110 0.000 2.127 289 L HA -0.282 4.058 4.340 0.000 0.000 0.211 289 L C 2.489 179.321 176.870 -0.064 0.000 1.089 289 L CA 1.572 56.347 54.840 -0.108 0.000 0.757 289 L CB -0.262 41.742 42.059 -0.092 0.000 0.899 289 L HN 0.316 nan 8.230 nan 0.000 0.434 290 Q N 0.042 119.812 119.800 -0.050 0.000 2.167 290 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 290 Q C 1.667 177.653 176.000 -0.024 0.000 0.970 290 Q CA 1.997 57.782 55.803 -0.031 0.000 0.855 290 Q CB -0.178 28.543 28.738 -0.028 0.000 0.911 290 Q HN 0.544 nan 8.270 nan 0.000 0.438 291 D N 0.167 120.550 120.400 -0.029 0.000 2.084 291 D HA -0.158 4.482 4.640 0.000 0.000 0.194 291 D C 1.893 178.191 176.300 -0.004 0.000 0.990 291 D CA 1.410 55.401 54.000 -0.016 0.000 0.826 291 D CB -0.284 40.506 40.800 -0.017 0.000 0.971 291 D HN 0.359 nan 8.370 nan 0.000 0.453 292 I N 1.342 121.907 120.570 -0.009 0.000 2.300 292 I HA -0.318 3.852 4.170 0.000 0.000 0.252 292 I C 2.436 178.565 176.117 0.020 0.000 1.119 292 I CA 1.045 62.355 61.300 0.016 0.000 1.384 292 I CB -0.203 37.796 38.000 -0.002 0.000 1.062 292 I HN -0.057 nan 8.210 nan 0.000 0.426 293 A N 0.451 123.275 122.820 0.006 0.000 1.841 293 A HA -0.182 4.138 4.320 0.000 0.000 0.214 293 A C 2.378 179.971 177.584 0.015 0.000 1.195 293 A CA 2.331 54.375 52.037 0.012 0.000 0.611 293 A CB -1.106 17.896 19.000 0.004 0.000 0.835 293 A HN 0.362 nan 8.150 nan 0.000 0.443 294 T N 0.746 115.305 114.554 0.009 0.000 2.720 294 T HA -0.137 4.213 4.350 0.000 0.000 0.268 294 T C 1.829 176.537 174.700 0.013 0.000 1.037 294 T CA 1.302 63.407 62.100 0.009 0.000 1.144 294 T CB -0.358 68.512 68.868 0.004 0.000 0.864 294 T HN 0.296 nan 8.240 nan 0.000 0.444 295 L N 2.147 123.380 121.223 0.016 0.000 2.131 295 L HA -0.054 4.286 4.340 0.000 0.000 0.210 295 L C 1.857 178.742 176.870 0.024 0.000 1.092 295 L CA 2.179 57.031 54.840 0.020 0.000 0.759 295 L CB -1.242 40.834 42.059 0.029 0.000 0.903 295 L HN 0.459 nan 8.230 nan 0.000 0.435 296 T N -3.752 110.820 114.554 0.029 0.000 3.248 296 T HA 0.364 4.714 4.350 0.000 0.000 0.271 296 T C 1.037 175.759 174.700 0.037 0.000 1.005 296 T CA 0.127 62.247 62.100 0.033 0.000 0.902 296 T CB -0.331 68.564 68.868 0.044 0.000 1.102 296 T HN 0.521 nan 8.240 nan 0.000 0.548 297 G N 0.206 109.024 108.800 0.030 0.000 2.386 297 G HA2 0.137 4.097 3.960 0.000 0.000 0.295 297 G HA3 0.137 4.097 3.960 0.000 0.000 0.295 297 G C 0.380 175.306 174.900 0.042 0.000 0.979 297 G CA 0.005 45.124 45.100 0.032 0.000 1.193 297 G HN 1.137 nan 8.290 nan 0.000 0.508 298 G N -1.547 107.275 108.800 0.037 0.000 3.135 298 G HA2 0.922 4.882 3.960 0.000 0.000 0.278 298 G HA3 0.922 4.882 3.960 0.000 0.000 0.278 298 G C -0.666 174.248 174.900 0.023 0.000 1.302 298 G CA 0.297 45.420 45.100 0.038 0.000 0.880 298 G HN 0.834 nan 8.290 nan 0.000 0.574 299 T N -0.442 114.123 114.554 0.018 0.000 2.916 299 T HA 0.519 4.869 4.350 0.000 0.000 0.305 299 T C -0.617 174.086 174.700 0.005 0.000 1.119 299 T CA -0.365 61.740 62.100 0.009 0.000 1.008 299 T CB 1.961 70.833 68.868 0.006 0.000 1.129 299 T HN 0.424 nan 8.240 nan 0.000 0.480 300 V N 2.878 122.792 119.914 -0.000 0.000 2.583 300 V HA 0.383 4.503 4.120 0.000 0.000 0.287 300 V C 0.020 176.112 176.094 -0.004 0.000 1.051 300 V CA -0.429 61.868 62.300 -0.004 0.000 1.010 300 V CB 0.668 32.485 31.823 -0.010 0.000 0.988 300 V HN 0.724 nan 8.190 nan 0.000 0.478 301 I N 5.022 125.590 120.570 -0.004 0.000 2.412 301 I HA 0.326 4.496 4.170 0.000 0.000 0.279 301 I C 0.299 176.415 176.117 -0.003 0.000 1.063 301 I CA 0.061 61.359 61.300 -0.003 0.000 1.193 301 I CB 0.917 38.916 38.000 -0.002 0.000 1.370 301 I HN 0.726 nan 8.210 nan 0.000 0.479 302 S N 2.687 118.385 115.700 -0.003 0.000 2.621 302 S HA 0.453 4.923 4.470 0.000 0.000 0.302 302 S C 0.458 175.058 174.600 -0.001 0.000 1.093 302 S CA -0.828 57.371 58.200 -0.002 0.000 1.017 302 S CB 2.150 65.347 63.200 -0.004 0.000 1.077 302 S HN 0.552 nan 8.310 nan 0.000 0.517 303 E N 0.340 120.541 120.200 0.001 0.000 2.442 303 E HA -0.016 4.334 4.350 0.000 0.000 0.195 303 E C 1.067 177.668 176.600 0.001 0.000 1.030 303 E CA 0.318 56.719 56.400 0.002 0.000 0.869 303 E CB -0.023 29.680 29.700 0.004 0.000 0.857 303 E HN 0.746 nan 8.360 nan 0.000 0.505 304 E N 0.450 120.651 120.200 0.000 0.000 2.338 304 E HA -0.089 4.261 4.350 0.000 0.000 0.197 304 E C 1.416 178.015 176.600 -0.001 0.000 1.007 304 E CA 0.685 57.085 56.400 -0.000 0.000 0.849 304 E CB 0.156 29.855 29.700 -0.001 0.000 0.774 304 E HN 0.342 nan 8.360 nan 0.000 0.506 305 I N -0.929 119.640 120.570 -0.001 0.000 4.154 305 I HA 0.193 4.363 4.170 0.000 0.000 0.334 305 I C 0.878 176.994 176.117 -0.001 0.000 1.371 305 I CA 0.027 61.326 61.300 -0.002 0.000 1.110 305 I CB 0.998 38.997 38.000 -0.003 0.000 1.085 305 I HN 0.095 nan 8.210 nan 0.000 0.398 306 G N 2.156 110.956 108.800 -0.001 0.000 2.165 306 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 306 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 306 G C -0.017 174.883 174.900 -0.001 0.000 1.035 306 G CA -0.341 44.758 45.100 -0.001 0.000 0.744 306 G HN 0.238 nan 8.290 nan 0.000 0.501 307 M N 0.277 119.876 119.600 -0.001 0.000 2.300 307 M HA 0.525 5.005 4.480 0.000 0.000 0.348 307 M C 0.208 176.508 176.300 -0.001 0.000 1.151 307 M CA -0.223 55.076 55.300 -0.002 0.000 1.046 307 M CB 1.482 34.081 32.600 -0.003 0.000 1.647 307 M HN 0.220 nan 8.290 nan 0.000 0.451 308 E N 2.033 122.232 120.200 -0.002 0.000 2.227 308 E HA 0.330 4.680 4.350 0.000 0.000 0.268 308 E C 0.200 176.797 176.600 -0.004 0.000 0.907 308 E CA -0.563 55.836 56.400 -0.002 0.000 0.786 308 E CB 2.242 31.941 29.700 -0.002 0.000 1.191 308 E HN 0.682 nan 8.360 nan 0.000 0.411 309 L N 1.592 122.813 121.223 -0.002 0.000 2.456 309 L HA -0.139 4.201 4.340 0.000 0.000 0.224 309 L C 1.432 178.297 176.870 -0.008 0.000 1.148 309 L CA 0.894 55.732 54.840 -0.004 0.000 0.825 309 L CB -0.197 41.862 42.059 0.000 0.000 0.937 309 L HN 0.520 nan 8.230 nan 0.000 0.450 310 E N 0.351 120.547 120.200 -0.007 0.000 2.158 310 E HA -0.056 4.294 4.350 0.000 0.000 0.191 310 E C 0.634 177.226 176.600 -0.012 0.000 0.982 310 E CA 0.797 57.192 56.400 -0.009 0.000 0.823 310 E CB 0.129 29.826 29.700 -0.006 0.000 0.766 310 E HN 0.256 nan 8.360 nan 0.000 0.468 311 K N 0.734 121.128 120.400 -0.011 0.000 2.765 311 K HA 0.524 4.844 4.320 0.000 0.000 0.246 311 K C -0.932 175.659 176.600 -0.015 0.000 1.254 311 K CA -0.235 56.045 56.287 -0.012 0.000 1.219 311 K CB 0.949 33.444 32.500 -0.009 0.000 1.747 311 K HN -0.052 nan 8.250 nan 0.000 0.372 312 A N 1.126 123.932 122.820 -0.022 0.000 2.442 312 A HA 0.347 4.667 4.320 0.000 0.000 0.284 312 A C 0.215 177.772 177.584 -0.044 0.000 1.058 312 A CA -0.767 51.254 52.037 -0.028 0.000 0.738 312 A CB 0.727 19.712 19.000 -0.026 0.000 1.242 312 A HN 0.380 nan 8.150 nan 0.000 0.421 313 T N 0.070 114.596 114.554 -0.047 0.000 3.018 313 T HA 0.479 4.829 4.350 0.000 0.000 0.338 313 T C 1.080 175.716 174.700 -0.106 0.000 1.208 313 T CA -0.147 61.913 62.100 -0.066 0.000 0.963 313 T CB 0.037 68.876 68.868 -0.047 0.000 1.697 313 T HN 0.386 nan 8.240 nan 0.000 0.560 314 L N -0.021 121.122 121.223 -0.134 0.000 2.567 314 L HA 0.270 4.610 4.340 0.000 0.000 0.225 314 L C 2.752 179.563 176.870 -0.099 0.000 1.119 314 L CA 0.491 55.192 54.840 -0.232 0.000 0.871 314 L CB -0.356 41.514 42.059 -0.314 0.000 1.036 314 L HN 0.794 nan 8.230 nan 0.000 0.459 315 E N 0.520 120.697 120.200 -0.038 0.000 2.170 315 E HA -0.163 4.187 4.350 0.000 0.000 0.191 315 E C 0.935 177.545 176.600 0.017 0.000 0.981 315 E CA 0.726 57.132 56.400 0.010 0.000 0.830 315 E CB 0.341 30.045 29.700 0.006 0.000 0.775 315 E HN 0.394 nan 8.360 nan 0.000 0.470 316 D N 0.388 120.786 120.400 -0.004 0.000 2.363 316 D HA -0.001 4.639 4.640 0.000 0.000 0.226 316 D C -0.218 176.091 176.300 0.016 0.000 1.020 316 D CA 0.305 54.307 54.000 0.004 0.000 0.892 316 D CB 0.247 41.042 40.800 -0.007 0.000 0.900 316 D HN 0.116 nan 8.370 nan 0.000 0.531 317 L N 0.358 121.597 121.223 0.026 0.000 2.343 317 L HA 0.396 4.736 4.340 0.000 0.000 0.275 317 L C 1.285 178.237 176.870 0.137 0.000 1.056 317 L CA -0.528 54.353 54.840 0.069 0.000 0.804 317 L CB 1.425 43.508 42.059 0.039 0.000 1.203 317 L HN -0.174 nan 8.230 nan 0.000 0.440 318 G N 1.126 110.003 108.800 0.129 0.000 2.599 318 G HA2 0.478 4.438 3.960 0.000 0.000 0.264 318 G HA3 0.478 4.438 3.960 0.000 0.000 0.264 318 G C -0.982 174.008 174.900 0.149 0.000 1.200 318 G CA -0.166 45.002 45.100 0.114 0.000 0.896 318 G HN 0.603 nan 8.290 nan 0.000 0.536 319 Q N -0.983 118.861 119.800 0.075 0.000 2.378 319 Q HA 0.550 4.890 4.340 0.000 0.000 0.262 319 Q C -1.125 174.857 176.000 -0.030 0.000 0.978 319 Q CA -0.716 55.086 55.803 -0.002 0.000 0.918 319 Q CB 1.794 30.510 28.738 -0.036 0.000 1.415 319 Q HN 0.977 nan 8.270 nan 0.000 0.409 320 A N 2.597 125.381 122.820 -0.061 0.000 2.524 320 A HA 0.597 4.917 4.320 0.000 0.000 0.286 320 A C -0.802 176.739 177.584 -0.072 0.000 1.203 320 A CA -0.650 51.358 52.037 -0.047 0.000 0.736 320 A CB 1.602 20.589 19.000 -0.022 0.000 1.322 320 A HN 0.758 nan 8.150 nan 0.000 0.424 321 K N -0.506 119.863 120.400 -0.052 0.000 2.387 321 K HA 0.304 4.624 4.320 0.000 0.000 0.198 321 K C -0.009 176.565 176.600 -0.045 0.000 1.022 321 K CA 0.354 56.608 56.287 -0.054 0.000 1.128 321 K CB 0.325 32.800 32.500 -0.041 0.000 0.853 321 K HN 0.515 nan 8.250 nan 0.000 0.523 322 R N -0.046 120.430 120.500 -0.040 0.000 4.584 322 R HA 0.034 4.374 4.340 0.000 0.000 0.251 322 R C -2.189 174.094 176.300 -0.030 0.000 0.957 322 R CA -0.476 55.605 56.100 -0.032 0.000 1.195 322 R CB 0.725 31.009 30.300 -0.026 0.000 1.233 322 R HN -0.014 nan 8.270 nan 0.000 0.630 323 V N 0.245 120.142 119.914 -0.027 0.000 2.932 323 V HA 0.884 5.004 4.120 0.000 0.000 0.307 323 V C -1.236 174.838 176.094 -0.033 0.000 1.147 323 V CA -0.720 61.559 62.300 -0.035 0.000 0.951 323 V CB 2.193 33.998 31.823 -0.030 0.000 1.031 323 V HN 0.426 nan 8.190 nan 0.000 0.426 324 V N 4.628 124.511 119.914 -0.051 0.000 2.864 324 V HA 0.702 4.822 4.120 0.000 0.000 0.314 324 V C -0.354 175.702 176.094 -0.063 0.000 1.073 324 V CA -0.504 61.774 62.300 -0.037 0.000 0.956 324 V CB 1.978 33.781 31.823 -0.034 0.000 1.023 324 V HN 1.081 nan 8.190 nan 0.000 0.435 325 I N 0.171 120.727 120.570 -0.023 0.000 2.576 325 I HA 0.510 4.680 4.170 0.000 0.000 0.279 325 I C -0.134 175.977 176.117 -0.010 0.000 1.114 325 I CA -0.579 60.697 61.300 -0.039 0.000 1.076 325 I CB 1.198 39.194 38.000 -0.007 0.000 1.212 325 I HN 0.434 nan 8.210 nan 0.000 0.472 326 N N 4.624 123.270 118.700 -0.091 0.000 2.255 326 N HA 0.015 4.755 4.740 0.000 0.000 0.260 326 N C 1.040 176.284 175.510 -0.444 0.000 1.288 326 N CA -0.079 52.896 53.050 -0.126 0.000 0.894 326 N CB 0.757 39.182 38.487 -0.104 0.000 1.033 326 N HN 0.681 nan 8.380 nan 0.000 0.477 327 K N 0.365 120.492 120.400 -0.454 0.000 2.148 327 K HA -0.157 4.163 4.320 0.000 0.000 0.204 327 K C -0.320 175.908 176.600 -0.619 0.000 1.050 327 K CA 1.808 57.628 56.287 -0.778 0.000 0.942 327 K CB 0.003 32.357 32.500 -0.244 0.000 0.724 327 K HN 0.610 nan 8.250 nan 0.000 0.446 328 D N -1.103 119.102 120.400 -0.326 0.000 2.822 328 D HA 0.103 4.743 4.640 0.000 0.000 0.327 328 D C -1.139 175.085 176.300 -0.127 0.000 1.577 328 D CA -0.485 53.402 54.000 -0.189 0.000 0.785 328 D CB 0.867 41.604 40.800 -0.105 0.000 1.199 328 D HN -0.157 nan 8.370 nan 0.000 0.443 329 T N -0.116 114.340 114.554 -0.163 0.000 3.293 329 T HA 0.460 4.810 4.350 0.000 0.000 0.320 329 T C -0.427 174.146 174.700 -0.212 0.000 0.995 329 T CA -0.456 61.554 62.100 -0.149 0.000 1.041 329 T CB 1.929 70.729 68.868 -0.113 0.000 1.058 329 T HN -0.049 nan 8.240 nan 0.000 0.453 330 T N 1.758 116.101 114.554 -0.352 0.000 2.884 330 T HA 0.819 5.169 4.350 0.000 0.000 0.277 330 T C -0.049 174.334 174.700 -0.529 0.000 0.976 330 T CA -0.574 61.228 62.100 -0.497 0.000 0.956 330 T CB 1.479 69.828 68.868 -0.864 0.000 1.113 330 T HN 0.718 nan 8.240 nan 0.000 0.554 331 T N 0.863 115.148 114.554 -0.448 0.000 4.242 331 T HA 0.313 4.663 4.350 0.000 0.000 0.422 331 T C -1.604 172.992 174.700 -0.173 0.000 1.136 331 T CA -0.598 61.325 62.100 -0.295 0.000 1.071 331 T CB -0.184 68.572 68.868 -0.186 0.000 1.260 331 T HN 0.456 nan 8.240 nan 0.000 0.453 332 I N 5.784 126.283 120.570 -0.119 0.000 2.353 332 I HA 0.518 4.688 4.170 0.000 0.000 0.293 332 I C -0.002 176.097 176.117 -0.030 0.000 0.992 332 I CA -0.960 60.315 61.300 -0.042 0.000 1.268 332 I CB 1.445 39.459 38.000 0.022 0.000 1.387 332 I HN 0.565 nan 8.210 nan 0.000 0.478 333 I N 5.421 125.975 120.570 -0.027 0.000 2.389 333 I HA 0.217 4.387 4.170 0.000 0.000 0.288 333 I C -0.667 175.439 176.117 -0.018 0.000 0.999 333 I CA -0.525 60.761 61.300 -0.024 0.000 1.129 333 I CB 1.413 39.396 38.000 -0.028 0.000 1.288 333 I HN 0.610 nan 8.210 nan 0.000 0.444 334 D N 4.665 125.056 120.400 -0.014 0.000 4.867 334 D HA -0.117 4.524 4.640 0.000 0.000 0.238 334 D C -0.209 176.084 176.300 -0.012 0.000 1.114 334 D CA 1.193 55.185 54.000 -0.012 0.000 1.283 334 D CB 0.181 40.971 40.800 -0.017 0.000 0.739 334 D HN 0.814 nan 8.370 nan 0.000 0.371 335 G N 1.627 110.424 108.800 -0.004 0.000 2.454 335 G HA2 0.504 4.464 3.960 0.000 0.000 0.329 335 G HA3 0.504 4.464 3.960 0.000 0.000 0.329 335 G C 1.178 176.077 174.900 -0.002 0.000 1.177 335 G CA -0.415 44.684 45.100 -0.001 0.000 0.951 335 G HN 0.453 nan 8.290 nan 0.000 0.485 336 V N 1.199 121.113 119.914 -0.000 0.000 2.720 336 V HA -0.005 4.115 4.120 0.000 0.000 0.256 336 V C 2.175 178.274 176.094 0.008 0.000 1.082 336 V CA 1.113 63.414 62.300 0.002 0.000 1.101 336 V CB -1.265 30.563 31.823 0.008 0.000 0.693 336 V HN 0.849 nan 8.190 nan 0.000 0.479 337 G N 1.222 110.029 108.800 0.011 0.000 2.187 337 G HA2 -0.035 3.925 3.960 0.000 0.000 0.239 337 G HA3 -0.035 3.925 3.960 0.000 0.000 0.239 337 G C -0.069 174.835 174.900 0.008 0.000 1.200 337 G CA -0.083 45.024 45.100 0.011 0.000 0.888 337 G HN 0.583 nan 8.290 nan 0.000 0.482 338 E N 1.853 122.057 120.200 0.008 0.000 2.331 338 E HA 0.066 4.416 4.350 0.000 0.000 0.272 338 E C 0.672 177.275 176.600 0.004 0.000 1.036 338 E CA -0.229 56.175 56.400 0.005 0.000 0.864 338 E CB 1.335 31.038 29.700 0.006 0.000 1.035 338 E HN 0.654 nan 8.360 nan 0.000 0.408 339 E N 1.393 121.595 120.200 0.002 0.000 2.527 339 E HA -0.164 4.186 4.350 0.000 0.000 0.204 339 E C 0.962 177.563 176.600 0.001 0.000 1.132 339 E CA 0.211 56.612 56.400 0.001 0.000 0.905 339 E CB -0.004 29.696 29.700 0.000 0.000 0.875 339 E HN 0.501 nan 8.360 nan 0.000 0.548 340 A N 1.182 124.003 122.820 0.002 0.000 1.884 340 A HA 0.230 4.550 4.320 0.000 0.000 0.212 340 A C 2.289 179.874 177.584 0.001 0.000 1.265 340 A CA 0.741 52.779 52.037 0.001 0.000 0.626 340 A CB -0.406 18.595 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.506 122.315 122.820 0.002 0.000 2.121 341 A HA 0.114 4.434 4.320 0.000 0.000 0.218 341 A C 1.946 179.531 177.584 0.001 0.000 1.154 341 A CA 1.155 53.193 52.037 0.002 0.000 0.679 341 A CB -0.556 18.446 19.000 0.003 0.000 0.795 341 A HN 0.493 nan 8.150 nan 0.000 0.458 342 I N -1.665 118.906 120.570 0.002 0.000 2.429 342 I HA -0.130 4.040 4.170 0.000 0.000 0.247 342 I C 2.532 178.649 176.117 -0.000 0.000 1.099 342 I CA 1.136 62.437 61.300 0.001 0.000 1.422 342 I CB -0.147 37.855 38.000 0.003 0.000 1.112 342 I HN 0.293 nan 8.210 nan 0.000 0.430 343 Q N 1.260 121.059 119.800 -0.001 0.000 2.364 343 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 343 Q C 1.861 177.859 176.000 -0.003 0.000 0.970 343 Q CA 1.552 57.354 55.803 -0.002 0.000 0.888 343 Q CB -0.294 28.443 28.738 -0.002 0.000 0.951 343 Q HN 0.470 nan 8.270 nan 0.000 0.469 344 G N -0.569 108.230 108.800 -0.002 0.000 2.459 344 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 344 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 344 G C 1.521 176.418 174.900 -0.005 0.000 1.155 344 G CA 0.397 45.495 45.100 -0.003 0.000 0.811 344 G HN 0.280 nan 8.290 nan 0.000 0.534 345 R N 0.522 121.019 120.500 -0.004 0.000 2.115 345 R HA 0.035 4.375 4.340 0.000 0.000 0.230 345 R C 2.370 178.665 176.300 -0.008 0.000 1.111 345 R CA 1.225 57.321 56.100 -0.006 0.000 0.976 345 R CB -0.707 29.590 30.300 -0.006 0.000 0.870 345 R HN 0.206 nan 8.270 nan 0.000 0.445 346 V N 0.579 120.489 119.914 -0.007 0.000 2.358 346 V HA -0.139 3.981 4.120 0.000 0.000 0.246 346 V C 2.324 178.413 176.094 -0.009 0.000 1.047 346 V CA 1.783 64.079 62.300 -0.008 0.000 1.035 346 V CB -0.862 30.957 31.823 -0.006 0.000 0.658 346 V HN 0.510 nan 8.190 nan 0.000 0.452 347 A N -0.733 122.083 122.820 -0.007 0.000 1.933 347 A HA -0.268 4.052 4.320 0.000 0.000 0.218 347 A C 2.190 179.769 177.584 -0.009 0.000 1.175 347 A CA 1.801 53.834 52.037 -0.007 0.000 0.628 347 A CB -0.423 18.573 19.000 -0.006 0.000 0.814 347 A HN 0.624 nan 8.150 nan 0.000 0.444 348 Q N -0.636 119.158 119.800 -0.009 0.000 2.119 348 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 348 Q C 1.916 177.908 176.000 -0.013 0.000 0.972 348 Q CA 1.450 57.246 55.803 -0.011 0.000 0.847 348 Q CB -0.237 28.494 28.738 -0.011 0.000 0.903 348 Q HN 0.754 nan 8.270 nan 0.000 0.433 349 I N -0.148 120.413 120.570 -0.015 0.000 2.617 349 I HA -0.154 4.016 4.170 0.000 0.000 0.256 349 I C 2.368 178.474 176.117 -0.018 0.000 1.167 349 I CA 0.506 61.794 61.300 -0.019 0.000 1.469 349 I CB -0.105 37.883 38.000 -0.021 0.000 1.098 349 I HN 0.072 nan 8.210 nan 0.000 0.436 350 R N 0.892 121.383 120.500 -0.014 0.000 2.148 350 R HA -0.147 4.193 4.340 0.000 0.000 0.227 350 R C 2.201 178.494 176.300 -0.012 0.000 1.103 350 R CA 1.300 57.392 56.100 -0.013 0.000 0.983 350 R CB 0.025 30.319 30.300 -0.010 0.000 0.874 350 R HN 0.401 nan 8.270 nan 0.000 0.451 351 Q N -0.851 118.942 119.800 -0.012 0.000 2.250 351 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 351 Q C 1.741 177.734 176.000 -0.012 0.000 0.941 351 Q CA 0.502 56.299 55.803 -0.010 0.000 0.872 351 Q CB 0.402 29.135 28.738 -0.009 0.000 0.965 351 Q HN 0.372 nan 8.270 nan 0.000 0.480 352 Q N 0.386 120.177 119.800 -0.015 0.000 2.248 352 Q HA -0.166 4.175 4.340 0.000 0.000 0.208 352 Q C 1.910 177.900 176.000 -0.018 0.000 0.984 352 Q CA 1.113 56.905 55.803 -0.018 0.000 0.875 352 Q CB -0.145 28.579 28.738 -0.023 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.714 121.273 120.570 -0.018 0.000 2.617 353 I HA -0.174 3.996 4.170 0.000 0.000 0.256 353 I C 1.992 178.102 176.117 -0.011 0.000 1.167 353 I CA 0.609 61.899 61.300 -0.017 0.000 1.469 353 I CB -0.184 37.806 38.000 -0.018 0.000 1.098 353 I HN 0.070 nan 8.210 nan 0.000 0.436 354 E N 1.483 121.677 120.200 -0.010 0.000 2.072 354 E HA -0.153 4.197 4.350 0.000 0.000 0.190 354 E C 1.169 177.766 176.600 -0.005 0.000 0.982 354 E CA 1.022 57.418 56.400 -0.007 0.000 0.803 354 E CB -0.290 29.407 29.700 -0.006 0.000 0.755 354 E HN 0.580 nan 8.360 nan 0.000 0.453 355 E N 1.137 121.333 120.200 -0.006 0.000 2.301 355 E HA 0.255 4.605 4.350 0.000 0.000 0.195 355 E C -0.244 176.354 176.600 -0.003 0.000 1.171 355 E CA -0.306 56.092 56.400 -0.004 0.000 1.142 355 E CB 0.238 29.935 29.700 -0.005 0.000 1.218 355 E HN 0.075 nan 8.360 nan 0.000 0.448 356 A N 1.249 124.067 122.820 -0.003 0.000 2.409 356 A HA 0.148 4.468 4.320 0.000 0.000 0.267 356 A C 1.258 178.845 177.584 0.005 0.000 1.127 356 A CA -0.200 51.837 52.037 -0.001 0.000 0.795 356 A CB 0.143 19.142 19.000 -0.003 0.000 1.061 356 A HN 0.282 nan 8.150 nan 0.000 0.502 357 T N -0.887 113.673 114.554 0.010 0.000 3.001 357 T HA 0.362 4.712 4.350 0.000 0.000 0.251 357 T C 0.655 175.367 174.700 0.021 0.000 1.040 357 T CA 0.592 62.700 62.100 0.013 0.000 0.985 357 T CB -0.047 68.828 68.868 0.012 0.000 1.011 357 T HN 0.780 nan 8.240 nan 0.000 0.509 358 S N -0.777 114.940 115.700 0.030 0.000 2.618 358 S HA 0.415 4.885 4.470 0.000 0.000 0.277 358 S C -0.400 174.232 174.600 0.053 0.000 1.138 358 S CA -0.579 57.648 58.200 0.046 0.000 0.844 358 S CB 1.693 64.934 63.200 0.067 0.000 1.127 358 S HN 0.059 nan 8.310 nan 0.000 0.474 359 D N 0.580 121.021 120.400 0.068 0.000 2.183 359 D HA -0.024 4.616 4.640 0.000 0.000 0.203 359 D C 1.210 177.568 176.300 0.097 0.000 0.969 359 D CA 1.118 55.158 54.000 0.067 0.000 0.842 359 D CB -0.130 40.709 40.800 0.066 0.000 0.957 359 D HN 0.576 nan 8.370 nan 0.000 0.484 360 Y N 2.173 122.470 120.300 -0.004 0.000 2.092 360 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 360 Y C 1.687 177.579 175.900 -0.013 0.000 1.126 360 Y CA 1.764 59.860 58.100 -0.006 0.000 1.111 360 Y CB -0.485 37.971 38.460 -0.006 0.000 0.987 360 Y HN -0.164 nan 8.280 nan 0.000 0.489 361 D N -0.442 120.005 120.400 0.078 0.000 2.220 361 D HA -0.243 4.397 4.640 0.000 0.000 0.198 361 D C 2.232 178.486 176.300 -0.077 0.000 1.001 361 D CA 1.727 55.714 54.000 -0.022 0.000 0.875 361 D CB -0.200 40.616 40.800 0.027 0.000 0.921 361 D HN 0.292 nan 8.370 nan 0.000 0.454 362 R N 0.383 120.853 120.500 -0.049 0.000 2.064 362 R HA -0.120 4.220 4.340 0.000 0.000 0.228 362 R C 1.973 178.222 176.300 -0.086 0.000 1.144 362 R CA 1.109 57.179 56.100 -0.050 0.000 0.932 362 R CB 0.070 30.358 30.300 -0.020 0.000 0.833 362 R HN 0.062 nan 8.270 nan 0.000 0.429 363 E N 1.161 121.298 120.200 -0.105 0.000 2.045 363 E HA -0.253 4.097 4.350 0.000 0.000 0.212 363 E C 1.667 178.171 176.600 -0.161 0.000 1.039 363 E CA 1.423 57.748 56.400 -0.125 0.000 0.860 363 E CB -0.336 29.277 29.700 -0.146 0.000 0.776 363 E HN 0.215 nan 8.360 nan 0.000 0.467 364 K N 0.598 120.835 120.400 -0.272 0.000 2.589 364 K HA -0.063 4.257 4.320 0.000 0.000 0.195 364 K C 2.043 178.554 176.600 -0.149 0.000 1.040 364 K CA 0.484 56.626 56.287 -0.242 0.000 0.950 364 K CB -0.257 32.026 32.500 -0.363 0.000 0.781 364 K HN 0.269 nan 8.250 nan 0.000 0.486 365 L N -0.629 120.523 121.223 -0.117 0.000 2.425 365 L HA 0.024 4.364 4.340 0.000 0.000 0.215 365 L C 2.055 178.891 176.870 -0.057 0.000 1.065 365 L CA 0.257 55.050 54.840 -0.077 0.000 0.842 365 L CB -0.069 41.951 42.059 -0.065 0.000 1.033 365 L HN 0.098 nan 8.230 nan 0.000 0.474 366 Q N 0.086 119.852 119.800 -0.056 0.000 2.297 366 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 366 Q C 1.679 177.658 176.000 -0.036 0.000 0.962 366 Q CA 0.971 56.750 55.803 -0.039 0.000 0.879 366 Q CB 0.222 28.939 28.738 -0.035 0.000 0.947 366 Q HN 0.500 nan 8.270 nan 0.000 0.462 367 E N 0.524 120.696 120.200 -0.047 0.000 2.051 367 E HA -0.073 4.277 4.350 0.000 0.000 0.189 367 E C 2.016 178.600 176.600 -0.027 0.000 0.979 367 E CA 0.296 56.674 56.400 -0.036 0.000 0.803 367 E CB 0.109 29.781 29.700 -0.046 0.000 0.761 367 E HN 0.177 nan 8.360 nan 0.000 0.451 368 R N 0.718 121.195 120.500 -0.038 0.000 2.105 368 R HA -0.147 4.193 4.340 0.000 0.000 0.239 368 R C 2.561 178.851 176.300 -0.018 0.000 1.135 368 R CA 1.608 57.690 56.100 -0.029 0.000 0.967 368 R CB -0.360 29.914 30.300 -0.043 0.000 0.861 368 R HN 0.205 nan 8.270 nan 0.000 0.442 369 V N -2.478 117.424 119.914 -0.021 0.000 2.302 369 V HA -0.022 4.098 4.120 0.000 0.000 0.243 369 V C 2.350 178.439 176.094 -0.009 0.000 1.036 369 V CA 1.437 63.729 62.300 -0.014 0.000 1.020 369 V CB -1.235 30.578 31.823 -0.017 0.000 0.657 369 V HN 0.208 nan 8.190 nan 0.000 0.453 370 A N 1.073 123.887 122.820 -0.010 0.000 1.859 370 A HA -0.322 3.998 4.320 0.000 0.000 0.218 370 A C 2.318 179.901 177.584 -0.001 0.000 1.209 370 A CA 2.931 54.964 52.037 -0.006 0.000 0.639 370 A CB -0.938 18.057 19.000 -0.008 0.000 0.835 370 A HN 0.625 nan 8.150 nan 0.000 0.450 371 K N -1.368 119.035 120.400 0.005 0.000 2.218 371 K HA -0.125 4.195 4.320 0.000 0.000 0.205 371 K C 1.709 178.319 176.600 0.017 0.000 1.046 371 K CA 1.421 57.718 56.287 0.016 0.000 0.933 371 K CB -0.242 32.278 32.500 0.034 0.000 0.728 371 K HN 0.406 nan 8.250 nan 0.000 0.454 372 L N -0.812 120.418 121.223 0.011 0.000 2.477 372 L HA 0.123 4.463 4.340 0.000 0.000 0.220 372 L C 1.698 178.571 176.870 0.004 0.000 1.106 372 L CA 0.752 55.597 54.840 0.010 0.000 0.851 372 L CB 0.267 42.329 42.059 0.005 0.000 0.994 372 L HN 0.025 nan 8.230 nan 0.000 0.462 373 A N -1.292 121.528 122.820 0.001 0.000 1.963 373 A HA 0.343 4.663 4.320 0.000 0.000 0.207 373 A C 1.818 179.401 177.584 -0.002 0.000 1.243 373 A CA 0.519 52.555 52.037 -0.002 0.000 0.728 373 A CB -0.687 18.311 19.000 -0.004 0.000 0.895 373 A HN 0.318 nan 8.150 nan 0.000 0.467 374 G N 0.281 109.079 108.800 -0.003 0.000 3.474 374 G HA2 0.418 4.378 3.960 0.000 0.000 0.269 374 G HA3 0.418 4.378 3.960 0.000 0.000 0.269 374 G C 1.043 175.940 174.900 -0.005 0.000 1.339 374 G CA 0.612 45.709 45.100 -0.005 0.000 1.258 374 G HN 0.792 nan 8.290 nan 0.000 0.560 375 G N 0.168 108.967 108.800 -0.003 0.000 3.304 375 G HA2 -0.221 3.739 3.960 0.000 0.000 0.859 375 G HA3 -0.221 3.739 3.960 0.000 0.000 0.859 375 G C 0.133 175.028 174.900 -0.009 0.000 0.958 375 G CA 1.055 46.153 45.100 -0.004 0.000 0.765 375 G HN 0.946 nan 8.290 nan 0.000 1.149 376 V N -0.598 119.309 119.914 -0.012 0.000 2.971 376 V HA 0.706 4.826 4.120 0.000 0.000 0.309 376 V C 0.397 176.480 176.094 -0.018 0.000 1.130 376 V CA -0.379 61.910 62.300 -0.018 0.000 0.964 376 V CB 1.687 33.496 31.823 -0.022 0.000 1.029 376 V HN 1.424 nan 8.190 nan 0.000 0.427 377 A N 2.628 125.435 122.820 -0.022 0.000 2.309 377 A HA 0.802 5.122 4.320 0.000 0.000 0.298 377 A C -0.700 176.871 177.584 -0.021 0.000 1.165 377 A CA -0.434 51.591 52.037 -0.020 0.000 0.821 377 A CB 1.076 20.063 19.000 -0.022 0.000 1.102 377 A HN 0.793 nan 8.150 nan 0.000 0.500 378 V N 4.526 124.429 119.914 -0.017 0.000 2.443 378 V HA 0.317 4.437 4.120 0.000 0.000 0.293 378 V C -0.560 175.527 176.094 -0.013 0.000 1.021 378 V CA -0.107 62.184 62.300 -0.016 0.000 0.848 378 V CB 1.275 33.089 31.823 -0.015 0.000 0.998 378 V HN 0.752 nan 8.190 nan 0.000 0.424 379 I N 5.490 126.053 120.570 -0.012 0.000 2.328 379 I HA 0.415 4.585 4.170 0.000 0.000 0.287 379 I C 0.097 176.211 176.117 -0.006 0.000 1.012 379 I CA -0.548 60.747 61.300 -0.009 0.000 1.195 379 I CB 1.240 39.235 38.000 -0.008 0.000 1.350 379 I HN 0.441 nan 8.210 nan 0.000 0.464 380 K N 6.183 126.580 120.400 -0.005 0.000 2.266 380 K HA 0.375 4.695 4.320 0.000 0.000 0.274 380 K C -0.306 176.293 176.600 -0.002 0.000 1.090 380 K CA -0.584 55.701 56.287 -0.004 0.000 0.925 380 K CB 1.295 33.792 32.500 -0.004 0.000 1.225 380 K HN 0.342 nan 8.250 nan 0.000 0.458 381 V N 2.439 122.353 119.914 -0.000 0.000 3.083 381 V HA -0.132 3.988 4.120 0.000 0.000 0.303 381 V C 1.658 177.752 176.094 0.001 0.000 1.151 381 V CA 0.496 62.797 62.300 0.001 0.000 1.275 381 V CB 0.132 31.957 31.823 0.003 0.000 0.950 381 V HN 0.954 nan 8.190 nan 0.000 0.506 382 G N 1.284 110.085 108.800 0.001 0.000 2.393 382 G HA2 0.513 4.473 3.960 0.000 0.000 0.268 382 G HA3 0.513 4.473 3.960 0.000 0.000 0.268 382 G C 0.124 175.025 174.900 0.001 0.000 1.472 382 G CA 0.471 45.572 45.100 0.001 0.000 1.059 382 G HN 1.375 nan 8.290 nan 0.000 0.555 383 A N -3.533 119.288 122.820 0.001 0.000 5.519 383 A HA 0.839 5.159 4.320 0.000 0.000 0.158 383 A C 0.063 177.648 177.584 0.002 0.000 0.860 383 A CA 0.760 52.798 52.037 0.002 0.000 1.134 383 A CB -0.304 18.697 19.000 0.001 0.000 2.248 383 A HN 2.573 nan 8.150 nan 0.000 1.056 384 A N -0.606 122.215 122.820 0.001 0.000 3.033 384 A HA 0.575 4.895 4.320 0.000 0.000 0.262 384 A C 1.021 178.607 177.584 0.002 0.000 1.301 384 A CA 1.161 53.198 52.037 0.001 0.000 0.727 384 A CB -2.614 16.387 19.000 0.001 0.000 1.094 384 A HN 3.569 nan 8.150 nan 0.000 0.374 385 T N -2.158 112.397 114.554 0.002 0.000 0.541 385 T HA -0.089 4.261 4.350 0.000 0.000 0.774 385 T C 0.388 175.090 174.700 0.003 0.000 0.992 385 T CA 1.520 63.621 62.100 0.002 0.000 4.077 385 T CB -1.030 67.839 68.868 0.002 0.000 2.303 385 T HN 1.898 nan 8.240 nan 0.000 0.398 386 E N 0.947 121.148 120.200 0.003 0.000 2.058 386 E HA -0.124 4.226 4.350 0.000 0.000 0.194 386 E C 2.200 178.802 176.600 0.004 0.000 0.997 386 E CA 2.059 58.461 56.400 0.004 0.000 0.801 386 E CB -0.187 29.515 29.700 0.004 0.000 0.746 386 E HN 0.645 nan 8.360 nan 0.000 0.450 387 V N 1.382 121.299 119.914 0.004 0.000 2.332 387 V HA -0.277 3.843 4.120 0.000 0.000 0.248 387 V C 2.070 178.167 176.094 0.004 0.000 1.055 387 V CA 2.267 64.570 62.300 0.004 0.000 1.038 387 V CB -0.535 31.291 31.823 0.004 0.000 0.651 387 V HN 0.312 nan 8.190 nan 0.000 0.450 388 E N -0.814 119.388 120.200 0.004 0.000 2.158 388 E HA -0.137 4.213 4.350 0.000 0.000 0.191 388 E C 2.195 178.798 176.600 0.004 0.000 0.982 388 E CA 0.872 57.274 56.400 0.004 0.000 0.823 388 E CB -0.199 29.503 29.700 0.003 0.000 0.766 388 E HN 0.418 nan 8.360 nan 0.000 0.468 389 M N 1.263 120.866 119.600 0.004 0.000 2.086 389 M HA -0.145 4.335 4.480 0.000 0.000 0.261 389 M C 1.571 177.875 176.300 0.006 0.000 1.067 389 M CA 1.516 56.819 55.300 0.004 0.000 1.116 389 M CB -0.146 32.456 32.600 0.004 0.000 1.348 389 M HN -0.146 nan 8.290 nan 0.000 0.407 390 K N 0.113 120.517 120.400 0.006 0.000 2.439 390 K HA -0.110 4.210 4.320 0.000 0.000 0.197 390 K C 1.746 178.351 176.600 0.008 0.000 1.041 390 K CA 0.771 57.063 56.287 0.008 0.000 0.970 390 K CB -0.203 32.301 32.500 0.008 0.000 0.773 390 K HN 0.594 nan 8.250 nan 0.000 0.479 391 E N 0.967 121.171 120.200 0.007 0.000 2.102 391 E HA -0.076 4.274 4.350 0.000 0.000 0.190 391 E C 1.883 178.487 176.600 0.008 0.000 0.971 391 E CA 0.473 56.877 56.400 0.007 0.000 0.821 391 E CB 0.279 29.983 29.700 0.006 0.000 0.777 391 E HN 0.080 nan 8.360 nan 0.000 0.460 392 K N 1.157 121.561 120.400 0.007 0.000 2.062 392 K HA -0.155 4.165 4.320 0.000 0.000 0.205 392 K C 2.238 178.844 176.600 0.010 0.000 1.051 392 K CA 1.176 57.468 56.287 0.008 0.000 0.941 392 K CB 0.012 32.516 32.500 0.006 0.000 0.719 392 K HN -0.088 nan 8.250 nan 0.000 0.440 393 K N 0.362 120.768 120.400 0.010 0.000 2.059 393 K HA -0.228 4.092 4.320 0.000 0.000 0.212 393 K C 1.907 178.517 176.600 0.017 0.000 1.050 393 K CA 1.633 57.927 56.287 0.012 0.000 0.927 393 K CB -0.226 32.281 32.500 0.011 0.000 0.714 393 K HN 0.215 nan 8.250 nan 0.000 0.447 394 A N 1.432 124.261 122.820 0.016 0.000 1.845 394 A HA -0.164 4.156 4.320 0.000 0.000 0.215 394 A C 2.063 179.660 177.584 0.021 0.000 1.195 394 A CA 1.672 53.720 52.037 0.019 0.000 0.616 394 A CB -0.588 18.420 19.000 0.013 0.000 0.832 394 A HN 0.382 nan 8.150 nan 0.000 0.443 395 R N -0.637 119.873 120.500 0.016 0.000 2.211 395 R HA -0.096 4.244 4.340 0.000 0.000 0.240 395 R C 1.910 178.224 176.300 0.023 0.000 1.144 395 R CA 1.273 57.384 56.100 0.017 0.000 0.992 395 R CB -0.556 29.751 30.300 0.012 0.000 0.869 395 R HN 0.424 nan 8.270 nan 0.000 0.462 396 V N 1.025 120.952 119.914 0.023 0.000 2.283 396 V HA -0.202 3.918 4.120 0.000 0.000 0.243 396 V C 1.979 178.097 176.094 0.039 0.000 1.039 396 V CA 1.715 64.029 62.300 0.024 0.000 1.016 396 V CB -0.330 31.502 31.823 0.016 0.000 0.650 396 V HN 0.316 nan 8.190 nan 0.000 0.449 397 E N 0.477 120.707 120.200 0.051 0.000 2.049 397 E HA -0.257 4.093 4.350 0.000 0.000 0.198 397 E C 2.310 178.998 176.600 0.148 0.000 1.007 397 E CA 1.535 57.993 56.400 0.097 0.000 0.809 397 E CB -0.426 29.333 29.700 0.099 0.000 0.749 397 E HN 0.581 nan 8.360 nan 0.000 0.450 398 A N 1.416 124.290 122.820 0.090 0.000 1.908 398 A HA -0.193 4.127 4.320 0.000 0.000 0.218 398 A C 2.362 180.001 177.584 0.091 0.000 1.181 398 A CA 1.982 54.062 52.037 0.072 0.000 0.627 398 A CB -0.783 18.232 19.000 0.026 0.000 0.818 398 A HN 0.315 nan 8.150 nan 0.000 0.445 399 A N -0.301 122.557 122.820 0.064 0.000 1.832 399 A HA 0.015 4.335 4.320 0.000 0.000 0.214 399 A C 2.129 179.747 177.584 0.055 0.000 1.200 399 A CA 1.739 53.805 52.037 0.050 0.000 0.610 399 A CB -0.925 18.093 19.000 0.030 0.000 0.842 399 A HN 0.952 nan 8.150 nan 0.000 0.444 400 L N -0.278 120.970 121.223 0.043 0.000 2.010 400 L HA -0.293 4.047 4.340 0.000 0.000 0.219 400 L C 2.264 179.140 176.870 0.009 0.000 1.077 400 L CA 2.809 57.655 54.840 0.009 0.000 0.773 400 L CB -1.221 40.828 42.059 -0.018 0.000 0.892 400 L HN 0.574 nan 8.230 nan 0.000 0.436 401 H N -0.126 118.944 119.070 -0.001 0.000 2.355 401 H HA -0.210 4.346 4.556 0.000 0.000 0.293 401 H C 2.078 177.408 175.328 0.003 0.000 1.060 401 H CA 2.265 58.313 56.048 0.001 0.000 1.167 401 H CB -0.651 29.112 29.762 0.002 0.000 1.376 401 H HN 0.529 nan 8.280 nan 0.000 0.549 402 A N 0.027 122.951 122.820 0.174 0.000 1.997 402 A HA -0.228 4.092 4.320 0.000 0.000 0.221 402 A C 2.679 180.296 177.584 0.056 0.000 1.172 402 A CA 2.358 54.450 52.037 0.093 0.000 0.645 402 A CB -1.025 18.012 19.000 0.062 0.000 0.813 402 A HN 0.529 nan 8.150 nan 0.000 0.454 403 T N -0.893 113.687 114.554 0.043 0.000 2.614 403 T HA -0.146 4.204 4.350 0.000 0.000 0.263 403 T C 2.165 176.873 174.700 0.012 0.000 1.055 403 T CA 1.337 63.450 62.100 0.021 0.000 1.162 403 T CB -0.273 68.602 68.868 0.010 0.000 0.863 403 T HN 0.366 nan 8.240 nan 0.000 0.414 404 R N 1.270 121.770 120.500 -0.001 0.000 2.159 404 R HA -0.117 4.223 4.340 0.000 0.000 0.252 404 R C 2.407 178.711 176.300 0.005 0.000 1.144 404 R CA 1.974 58.066 56.100 -0.013 0.000 0.961 404 R CB -1.218 29.053 30.300 -0.047 0.000 0.877 404 R HN 0.455 nan 8.270 nan 0.000 0.444 405 A N -0.511 122.324 122.820 0.025 0.000 2.216 405 A HA 0.069 4.389 4.320 0.000 0.000 0.214 405 A C 2.073 179.671 177.584 0.023 0.000 1.160 405 A CA 1.503 53.560 52.037 0.032 0.000 0.725 405 A CB -0.254 18.779 19.000 0.054 0.000 0.784 405 A HN 0.427 nan 8.150 nan 0.000 0.472 406 A N -0.904 121.927 122.820 0.019 0.000 1.924 406 A HA 0.224 4.544 4.320 0.000 0.000 0.211 406 A C 2.025 179.615 177.584 0.010 0.000 1.198 406 A CA 1.011 53.057 52.037 0.015 0.000 0.657 406 A CB -0.600 18.409 19.000 0.015 0.000 0.852 406 A HN 0.281 nan 8.150 nan 0.000 0.454 407 V N 0.694 120.612 119.914 0.007 0.000 2.324 407 V HA -0.325 3.795 4.120 0.000 0.000 0.250 407 V C 2.400 178.496 176.094 0.003 0.000 1.060 407 V CA 2.511 64.813 62.300 0.003 0.000 1.042 407 V CB -0.868 30.954 31.823 -0.001 0.000 0.650 407 V HN 0.618 nan 8.190 nan 0.000 0.450 408 E N -0.078 120.125 120.200 0.004 0.000 2.006 408 E HA -0.162 4.188 4.350 0.000 0.000 0.192 408 E C 1.531 178.134 176.600 0.004 0.000 0.993 408 E CA 1.370 57.773 56.400 0.004 0.000 0.808 408 E CB -0.045 29.658 29.700 0.006 0.000 0.764 408 E HN 0.653 nan 8.360 nan 0.000 0.449 409 E N -0.187 120.017 120.200 0.006 0.000 2.685 409 E HA 0.249 4.599 4.350 0.000 0.000 0.208 409 E C 0.096 176.699 176.600 0.006 0.000 0.996 409 E CA -0.017 56.386 56.400 0.004 0.000 1.054 409 E CB 1.196 30.897 29.700 0.002 0.000 1.075 409 E HN 0.329 nan 8.360 nan 0.000 0.460 410 G N 1.029 109.833 108.800 0.007 0.000 2.598 410 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 410 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 410 G C -0.226 174.680 174.900 0.011 0.000 1.302 410 G CA -0.293 44.812 45.100 0.008 0.000 0.903 410 G HN 0.637 nan 8.290 nan 0.000 0.575 411 V N -3.044 116.877 119.914 0.012 0.000 3.114 411 V HA 0.969 5.089 4.120 0.000 0.000 0.308 411 V C -0.142 175.961 176.094 0.015 0.000 1.168 411 V CA 0.367 62.675 62.300 0.014 0.000 1.015 411 V CB 1.495 33.327 31.823 0.014 0.000 1.050 411 V HN 2.625 nan 8.190 nan 0.000 0.433 412 V N 2.258 122.181 119.914 0.016 0.000 3.178 412 V HA 0.897 5.017 4.120 0.000 0.000 0.302 412 V C 0.487 176.593 176.094 0.021 0.000 1.262 412 V CA -0.247 62.064 62.300 0.018 0.000 1.030 412 V CB 1.867 33.700 31.823 0.017 0.000 1.074 412 V HN 2.663 nan 8.190 nan 0.000 0.438 413 A N 3.696 126.532 122.820 0.025 0.000 2.500 413 A HA 0.397 4.717 4.320 0.000 0.000 0.286 413 A C 1.082 178.680 177.584 0.023 0.000 1.170 413 A CA 1.109 53.163 52.037 0.028 0.000 0.951 413 A CB -1.342 17.680 19.000 0.037 0.000 0.965 413 A HN 2.088 nan 8.150 nan 0.000 0.551 414 G N 1.510 110.322 108.800 0.020 0.000 2.468 414 G HA2 0.504 4.464 3.960 0.000 0.000 0.264 414 G HA3 0.504 4.464 3.960 0.000 0.000 0.264 414 G C 1.272 176.183 174.900 0.018 0.000 1.460 414 G CA -0.046 45.065 45.100 0.017 0.000 1.060 414 G HN 2.219 nan 8.290 nan 0.000 0.543 415 G N -2.156 106.653 108.800 0.015 0.000 2.283 415 G HA2 0.223 4.183 3.960 0.000 0.000 0.280 415 G HA3 0.223 4.183 3.960 0.000 0.000 0.280 415 G C 1.509 176.417 174.900 0.014 0.000 1.029 415 G CA 1.205 46.316 45.100 0.017 0.000 0.840 415 G HN 2.473 nan 8.290 nan 0.000 0.505 416 G N -2.851 105.955 108.800 0.009 0.000 2.253 416 G HA2 -0.187 3.773 3.960 0.000 0.000 0.251 416 G HA3 -0.187 3.773 3.960 0.000 0.000 0.251 416 G C 1.923 176.826 174.900 0.005 0.000 0.998 416 G CA 1.815 46.917 45.100 0.002 0.000 0.621 416 G HN 2.044 nan 8.290 nan 0.000 0.524 417 V N -0.881 119.041 119.914 0.013 0.000 2.283 417 V HA 0.290 4.410 4.120 0.000 0.000 0.243 417 V C 3.101 179.208 176.094 0.022 0.000 1.039 417 V CA 2.333 64.644 62.300 0.019 0.000 1.016 417 V CB -1.773 30.066 31.823 0.026 0.000 0.650 417 V HN 1.727 nan 8.190 nan 0.000 0.449 418 A N 1.552 124.385 122.820 0.022 0.000 1.899 418 A HA -0.306 4.014 4.320 0.000 0.000 0.230 418 A C 2.278 179.873 177.584 0.017 0.000 1.593 418 A CA 3.234 55.283 52.037 0.020 0.000 0.728 418 A CB -1.162 17.848 19.000 0.016 0.000 0.848 418 A HN 0.633 nan 8.150 nan 0.000 0.490 419 L N -0.978 120.253 121.223 0.013 0.000 1.988 419 L HA -0.168 4.172 4.340 0.000 0.000 0.207 419 L C 2.626 179.503 176.870 0.012 0.000 1.071 419 L CA 1.697 56.543 54.840 0.010 0.000 0.744 419 L CB -0.791 41.272 42.059 0.007 0.000 0.893 419 L HN 0.451 nan 8.230 nan 0.000 0.433 420 I N -0.310 120.267 120.570 0.012 0.000 2.315 420 I HA -0.309 3.861 4.170 0.000 0.000 0.251 420 I C 2.814 178.945 176.117 0.022 0.000 1.125 420 I CA 0.949 62.257 61.300 0.014 0.000 1.392 420 I CB -0.461 37.547 38.000 0.014 0.000 1.065 420 I HN 0.287 nan 8.210 nan 0.000 0.424 421 R N 1.493 122.009 120.500 0.027 0.000 2.082 421 R HA -0.112 4.228 4.340 0.000 0.000 0.228 421 R C 2.199 178.515 176.300 0.026 0.000 1.140 421 R CA 1.869 57.990 56.100 0.034 0.000 0.920 421 R CB -1.124 29.200 30.300 0.040 0.000 0.828 421 R HN 0.102 nan 8.270 nan 0.000 0.430 422 V N 1.259 121.185 119.914 0.020 0.000 2.218 422 V HA -0.340 3.780 4.120 0.000 0.000 0.251 422 V C 2.282 178.383 176.094 0.013 0.000 1.057 422 V CA 2.580 64.889 62.300 0.014 0.000 1.022 422 V CB -1.242 30.587 31.823 0.010 0.000 0.645 422 V HN 0.622 nan 8.190 nan 0.000 0.451 423 A N 0.236 123.063 122.820 0.011 0.000 2.245 423 A HA -0.186 4.134 4.320 0.000 0.000 0.217 423 A C 2.331 179.922 177.584 0.011 0.000 1.171 423 A CA 2.061 54.104 52.037 0.009 0.000 0.688 423 A CB -0.613 18.391 19.000 0.008 0.000 0.781 423 A HN 0.793 nan 8.150 nan 0.000 0.479 424 S N -1.041 114.668 115.700 0.015 0.000 2.478 424 S HA 0.051 4.521 4.470 0.000 0.000 0.222 424 S C 1.666 176.275 174.600 0.015 0.000 1.008 424 S CA 0.699 58.909 58.200 0.017 0.000 0.928 424 S CB -0.015 63.200 63.200 0.025 0.000 0.781 424 S HN 0.620 nan 8.310 nan 0.000 0.518 425 K N 1.414 121.823 120.400 0.014 0.000 2.044 425 K HA 0.267 4.587 4.320 0.000 0.000 0.204 425 K C 1.261 177.866 176.600 0.008 0.000 1.045 425 K CA 0.749 57.043 56.287 0.011 0.000 0.951 425 K CB -0.443 32.064 32.500 0.011 0.000 0.738 425 K HN 0.300 nan 8.250 nan 0.000 0.443 426 L N 1.758 122.985 121.223 0.007 0.000 2.962 426 L HA -0.051 4.289 4.340 0.000 0.000 0.263 426 L C 1.750 178.622 176.870 0.004 0.000 1.152 426 L CA -0.323 54.520 54.840 0.005 0.000 0.954 426 L CB -0.744 41.318 42.059 0.004 0.000 1.213 426 L HN 0.206 nan 8.230 nan 0.000 0.422 427 A N -0.641 122.182 122.820 0.005 0.000 2.172 427 A HA -0.142 4.178 4.320 0.000 0.000 0.216 427 A C 1.766 179.352 177.584 0.003 0.000 1.154 427 A CA 1.197 53.237 52.037 0.005 0.000 0.701 427 A CB -0.147 18.856 19.000 0.005 0.000 0.789 427 A HN 0.397 nan 8.150 nan 0.000 0.465 428 D N -1.153 119.248 120.400 0.003 0.000 2.389 428 D HA 0.102 4.742 4.640 0.000 0.000 0.206 428 D C 0.302 176.603 176.300 0.001 0.000 1.055 428 D CA -0.218 53.784 54.000 0.002 0.000 0.856 428 D CB 0.050 40.851 40.800 0.002 0.000 0.957 428 D HN 0.345 nan 8.370 nan 0.000 0.509 429 L N 2.261 123.485 121.223 0.002 0.000 2.540 429 L HA 0.014 4.354 4.340 0.000 0.000 0.276 429 L C 0.151 177.021 176.870 0.001 0.000 1.212 429 L CA 0.743 55.584 54.840 0.001 0.000 0.893 429 L CB 0.056 42.115 42.059 0.001 0.000 1.138 429 L HN -0.168 nan 8.230 nan 0.000 0.491 430 R N 3.158 123.658 120.500 0.000 0.000 2.836 430 R HA 0.711 5.051 4.340 0.000 0.000 0.269 430 R C -0.237 176.062 176.300 -0.000 0.000 1.010 430 R CA -0.330 55.770 56.100 -0.000 0.000 0.930 430 R CB 1.524 31.824 30.300 -0.000 0.000 1.218 430 R HN 0.800 nan 8.270 nan 0.000 0.473 431 G N -0.327 108.473 108.800 -0.001 0.000 3.122 431 G HA2 0.224 4.184 3.960 0.000 0.000 0.180 431 G HA3 0.224 4.184 3.960 0.000 0.000 0.180 431 G C 0.042 174.941 174.900 -0.001 0.000 1.279 431 G CA -0.182 44.918 45.100 -0.001 0.000 0.987 431 G HN 0.416 nan 8.290 nan 0.000 0.589 432 Q N -0.410 119.389 119.800 -0.001 0.000 2.250 432 Q HA 0.114 4.454 4.340 0.000 0.000 0.200 432 Q C -0.102 175.897 176.000 -0.002 0.000 0.941 432 Q CA 0.659 56.461 55.803 -0.002 0.000 0.872 432 Q CB 0.160 28.897 28.738 -0.002 0.000 0.965 432 Q HN 0.590 nan 8.270 nan 0.000 0.480 433 N N -1.545 117.153 118.700 -0.002 0.000 2.321 433 N HA 0.399 5.139 4.740 0.000 0.000 0.290 433 N C -0.045 175.464 175.510 -0.002 0.000 1.212 433 N CA -0.032 53.017 53.050 -0.002 0.000 0.767 433 N CB 0.714 39.200 38.487 -0.002 0.000 1.494 433 N HN -0.075 nan 8.380 nan 0.000 0.479 434 A N 0.450 123.269 122.820 -0.001 0.000 1.915 434 A HA -0.257 4.063 4.320 0.000 0.000 0.220 434 A C 1.030 178.613 177.584 -0.001 0.000 1.198 434 A CA 2.086 54.122 52.037 -0.001 0.000 0.647 434 A CB -0.994 18.005 19.000 -0.001 0.000 0.825 434 A HN 0.757 nan 8.150 nan 0.000 0.456 435 D N -1.205 119.194 120.400 -0.002 0.000 2.403 435 D HA -0.061 4.579 4.640 0.000 0.000 0.227 435 D C 1.684 177.983 176.300 -0.002 0.000 0.995 435 D CA 0.992 54.991 54.000 -0.002 0.000 0.928 435 D CB -0.036 40.763 40.800 -0.002 0.000 0.887 435 D HN 0.732 nan 8.370 nan 0.000 0.529 436 Q N -0.963 118.836 119.800 -0.001 0.000 2.422 436 Q HA 0.088 4.428 4.340 0.000 0.000 0.255 436 Q C 1.407 177.407 176.000 -0.001 0.000 0.864 436 Q CA -0.211 55.591 55.803 -0.001 0.000 0.968 436 Q CB 0.521 29.258 28.738 -0.001 0.000 1.130 436 Q HN 0.027 nan 8.270 nan 0.000 0.556 437 N N 0.183 118.882 118.700 -0.001 0.000 2.166 437 N HA -0.125 4.615 4.740 0.000 0.000 0.186 437 N C 1.669 177.179 175.510 0.000 0.000 1.019 437 N CA 1.081 54.131 53.050 -0.000 0.000 0.856 437 N CB -0.009 38.478 38.487 -0.000 0.000 0.993 437 N HN 0.048 nan 8.380 nan 0.000 0.426 438 V N 0.639 120.553 119.914 -0.000 0.000 2.548 438 V HA -0.065 4.055 4.120 0.000 0.000 0.249 438 V C 2.292 178.387 176.094 0.000 0.000 1.055 438 V CA 1.704 64.004 62.300 0.000 0.000 1.065 438 V CB -0.989 30.834 31.823 -0.000 0.000 0.681 438 V HN 0.321 nan 8.190 nan 0.000 0.462 439 G N -0.482 108.318 108.800 0.000 0.000 2.535 439 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 439 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 439 G C 1.401 176.301 174.900 0.001 0.000 1.122 439 G CA 0.723 45.823 45.100 0.001 0.000 0.769 439 G HN 0.508 nan 8.290 nan 0.000 0.549 440 I N -0.462 120.108 120.570 0.001 0.000 2.594 440 I HA 0.043 4.213 4.170 0.000 0.000 0.237 440 I C 2.399 178.517 176.117 0.001 0.000 1.071 440 I CA 0.206 61.507 61.300 0.001 0.000 1.427 440 I CB -0.123 37.877 38.000 0.001 0.000 1.218 440 I HN -0.155 nan 8.210 nan 0.000 0.444 441 K N 1.003 121.404 120.400 0.001 0.000 2.163 441 K HA -0.196 4.124 4.320 0.000 0.000 0.210 441 K C 2.065 178.666 176.600 0.002 0.000 1.048 441 K CA 1.223 57.511 56.287 0.001 0.000 0.928 441 K CB -1.010 31.491 32.500 0.001 0.000 0.716 441 K HN 0.201 nan 8.250 nan 0.000 0.459 442 V N 1.213 121.128 119.914 0.001 0.000 2.261 442 V HA -0.243 3.877 4.120 0.000 0.000 0.246 442 V C 2.414 178.510 176.094 0.002 0.000 1.047 442 V CA 2.026 64.327 62.300 0.002 0.000 1.015 442 V CB -0.715 31.109 31.823 0.002 0.000 0.642 442 V HN 0.370 nan 8.190 nan 0.000 0.446 443 A N -0.814 122.007 122.820 0.002 0.000 2.019 443 A HA -0.105 4.215 4.320 0.000 0.000 0.219 443 A C 2.133 179.719 177.584 0.003 0.000 1.164 443 A CA 1.564 53.602 52.037 0.003 0.000 0.644 443 A CB -0.372 18.630 19.000 0.002 0.000 0.805 443 A HN 0.542 nan 8.150 nan 0.000 0.449 444 L N -1.587 119.638 121.223 0.002 0.000 2.071 444 L HA -0.014 4.326 4.340 0.000 0.000 0.201 444 L C 2.630 179.501 176.870 0.002 0.000 1.076 444 L CA 1.255 56.097 54.840 0.003 0.000 0.755 444 L CB -0.584 41.477 42.059 0.003 0.000 0.915 444 L HN 0.369 nan 8.230 nan 0.000 0.445 445 R N 0.896 121.397 120.500 0.002 0.000 2.261 445 R HA -0.175 4.165 4.340 0.000 0.000 0.236 445 R C 1.697 177.997 176.300 -0.000 0.000 1.141 445 R CA 1.288 57.388 56.100 0.001 0.000 1.001 445 R CB -0.092 30.209 30.300 0.000 0.000 0.866 445 R HN 0.385 nan 8.270 nan 0.000 0.468 446 A N -0.426 122.395 122.820 0.001 0.000 2.275 446 A HA 0.127 4.447 4.320 0.000 0.000 0.212 446 A C 1.502 179.087 177.584 0.002 0.000 1.201 446 A CA -0.025 52.013 52.037 0.001 0.000 0.843 446 A CB 0.076 19.077 19.000 0.003 0.000 0.873 446 A HN 0.316 nan 8.150 nan 0.000 0.492 447 M N -1.363 118.238 119.600 0.001 0.000 2.461 447 M HA 0.111 4.591 4.480 0.000 0.000 0.255 447 M C 1.084 177.384 176.300 -0.001 0.000 1.137 447 M CA 0.446 55.747 55.300 0.002 0.000 1.086 447 M CB 0.127 32.729 32.600 0.003 0.000 1.356 447 M HN 0.331 nan 8.290 nan 0.000 0.487 448 E N 1.104 121.302 120.200 -0.003 0.000 2.511 448 E HA 0.020 4.370 4.350 0.000 0.000 0.196 448 E C 1.756 178.349 176.600 -0.013 0.000 1.066 448 E CA 0.244 56.640 56.400 -0.007 0.000 0.871 448 E CB 0.118 29.814 29.700 -0.007 0.000 0.863 448 E HN 0.463 nan 8.360 nan 0.000 0.520 449 A N 2.102 124.916 122.820 -0.009 0.000 1.826 449 A HA -0.054 4.266 4.320 0.000 0.000 0.214 449 A C -0.375 177.199 177.584 -0.015 0.000 1.212 449 A CA 0.709 52.739 52.037 -0.012 0.000 0.605 449 A CB -1.472 17.525 19.000 -0.006 0.000 0.861 449 A HN 0.081 nan 8.150 nan 0.000 0.447 450 P HA -0.218 nan 4.420 nan 0.000 0.219 450 P C 1.675 178.962 177.300 -0.022 0.000 1.158 450 P CA 1.472 64.565 63.100 -0.011 0.000 0.895 450 P CB -0.076 31.622 31.700 -0.004 0.000 0.792 451 L N -0.737 120.470 121.223 -0.027 0.000 1.961 451 L HA -0.100 4.240 4.340 0.000 0.000 0.209 451 L C 2.425 179.253 176.870 -0.070 0.000 1.075 451 L CA 1.774 56.585 54.840 -0.047 0.000 0.749 451 L CB -0.878 41.153 42.059 -0.048 0.000 0.890 451 L HN -0.285 nan 8.230 nan 0.000 0.433 452 R N -0.995 119.468 120.500 -0.061 0.000 2.257 452 R HA -0.305 4.035 4.340 0.000 0.000 0.265 452 R C 2.249 178.512 176.300 -0.062 0.000 1.191 452 R CA 1.899 57.960 56.100 -0.065 0.000 1.010 452 R CB -0.331 29.944 30.300 -0.042 0.000 0.883 452 R HN 0.484 nan 8.270 nan 0.000 0.473 453 Q N 0.554 120.325 119.800 -0.048 0.000 1.984 453 Q HA -0.012 4.328 4.340 0.000 0.000 0.196 453 Q C 1.890 177.863 176.000 -0.046 0.000 0.975 453 Q CA 1.454 57.234 55.803 -0.039 0.000 0.827 453 Q CB -0.067 28.656 28.738 -0.025 0.000 0.894 453 Q HN 0.339 nan 8.270 nan 0.000 0.438 454 I N -0.060 120.482 120.570 -0.046 0.000 2.315 454 I HA -0.238 3.932 4.170 0.000 0.000 0.251 454 I C 1.932 178.009 176.117 -0.067 0.000 1.125 454 I CA 0.855 62.130 61.300 -0.041 0.000 1.392 454 I CB -0.580 37.404 38.000 -0.026 0.000 1.065 454 I HN 0.017 nan 8.210 nan 0.000 0.424 455 V N 0.908 120.748 119.914 -0.124 0.000 2.913 455 V HA -0.200 3.920 4.120 0.000 0.000 0.260 455 V C 2.219 178.245 176.094 -0.112 0.000 1.098 455 V CA 1.310 63.494 62.300 -0.194 0.000 1.121 455 V CB -0.346 31.309 31.823 -0.281 0.000 0.714 455 V HN 0.368 nan 8.190 nan 0.000 0.487 456 L N 0.178 121.358 121.223 -0.073 0.000 2.249 456 L HA 0.179 4.519 4.340 0.000 0.000 0.207 456 L C 1.822 178.674 176.870 -0.030 0.000 1.090 456 L CA 1.335 56.147 54.840 -0.047 0.000 0.802 456 L CB -0.485 41.551 42.059 -0.038 0.000 0.947 456 L HN 0.257 nan 8.230 nan 0.000 0.453 457 N N -1.271 117.413 118.700 -0.027 0.000 2.575 457 N HA -0.055 4.685 4.740 0.000 0.000 0.192 457 N C 0.692 176.197 175.510 -0.008 0.000 1.200 457 N CA 0.729 53.770 53.050 -0.015 0.000 0.897 457 N CB -0.343 38.137 38.487 -0.011 0.000 0.990 457 N HN 0.380 nan 8.380 nan 0.000 0.449 458 C N -1.525 117.768 119.300 -0.012 0.000 3.525 458 C HA 0.401 4.861 4.460 0.000 0.000 0.289 458 C C 1.634 176.624 174.990 0.000 0.000 1.496 458 C CA -0.355 58.665 59.018 0.002 0.000 1.804 458 C CB -0.447 27.305 27.740 0.020 0.000 2.708 458 C HN 0.475 nan 8.230 nan 0.000 0.642 459 G N 1.776 110.570 108.800 -0.009 0.000 2.180 459 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 459 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 459 G C -0.254 174.641 174.900 -0.007 0.000 0.989 459 G CA 0.530 45.626 45.100 -0.007 0.000 0.692 459 G HN 0.572 nan 8.290 nan 0.000 0.526 460 E N 0.950 121.140 120.200 -0.018 0.000 2.156 460 E HA 0.282 4.632 4.350 0.000 0.000 0.279 460 E C 0.433 177.005 176.600 -0.046 0.000 0.965 460 E CA -0.545 55.843 56.400 -0.021 0.000 0.789 460 E CB 0.780 30.468 29.700 -0.019 0.000 1.098 460 E HN 0.578 nan 8.360 nan 0.000 0.397 461 E N 4.219 124.404 120.200 -0.025 0.000 2.752 461 E HA -0.097 4.253 4.350 0.000 0.000 0.241 461 E C -1.563 175.005 176.600 -0.053 0.000 1.016 461 E CA -0.807 55.577 56.400 -0.028 0.000 0.952 461 E CB 0.232 29.927 29.700 -0.007 0.000 0.921 461 E HN 0.208 nan 8.360 nan 0.000 0.515 462 P HA -0.140 nan 4.420 nan 0.000 0.219 462 P C 1.030 178.296 177.300 -0.056 0.000 1.150 462 P CA 0.810 63.858 63.100 -0.087 0.000 0.814 462 P CB 0.307 31.963 31.700 -0.072 0.000 0.787 463 S N -0.294 115.386 115.700 -0.033 0.000 2.390 463 S HA -0.188 4.282 4.470 0.000 0.000 0.234 463 S C 1.919 176.513 174.600 -0.010 0.000 1.063 463 S CA 1.916 60.105 58.200 -0.017 0.000 1.108 463 S CB -1.630 61.565 63.200 -0.009 0.000 0.975 463 S HN -0.005 nan 8.310 nan 0.000 0.442 464 V N 1.229 121.140 119.914 -0.005 0.000 2.278 464 V HA -0.075 4.045 4.120 0.000 0.000 0.238 464 V C 2.354 178.466 176.094 0.031 0.000 1.039 464 V CA 1.229 63.541 62.300 0.020 0.000 1.017 464 V CB -1.010 30.838 31.823 0.041 0.000 0.657 464 V HN 0.364 nan 8.190 nan 0.000 0.462 465 V N 0.747 120.666 119.914 0.009 0.000 2.353 465 V HA -0.404 3.716 4.120 0.000 0.000 0.260 465 V C 2.614 178.714 176.094 0.010 0.000 1.091 465 V CA 2.525 64.821 62.300 -0.007 0.000 1.088 465 V CB -1.339 30.270 31.823 -0.355 0.000 0.672 465 V HN 0.598 nan 8.190 nan 0.000 0.455 466 A N 0.167 122.969 122.820 -0.030 0.000 1.832 466 A HA -0.238 4.082 4.320 0.000 0.000 0.214 466 A C 2.052 179.646 177.584 0.017 0.000 1.204 466 A CA 1.889 53.918 52.037 -0.014 0.000 0.606 466 A CB -0.894 18.090 19.000 -0.026 0.000 0.849 466 A HN 0.614 nan 8.150 nan 0.000 0.445 467 N N -0.536 118.173 118.700 0.015 0.000 2.096 467 N HA -0.188 4.552 4.740 0.000 0.000 0.195 467 N C 1.604 177.133 175.510 0.031 0.000 1.017 467 N CA 2.711 55.773 53.050 0.021 0.000 0.870 467 N CB -0.492 38.005 38.487 0.017 0.000 1.024 467 N HN 0.390 nan 8.380 nan 0.000 0.434 468 T N -0.827 113.751 114.554 0.040 0.000 2.812 468 T HA -0.015 4.335 4.350 0.000 0.000 0.264 468 T C 1.838 176.567 174.700 0.048 0.000 1.042 468 T CA 1.112 63.224 62.100 0.020 0.000 1.140 468 T CB -0.246 68.600 68.868 -0.038 0.000 0.870 468 T HN 0.068 nan 8.240 nan 0.000 0.445 469 V N 1.425 121.375 119.914 0.060 0.000 2.594 469 V HA -0.131 3.989 4.120 0.000 0.000 0.253 469 V C 2.386 178.538 176.094 0.097 0.000 1.069 469 V CA 1.450 63.774 62.300 0.040 0.000 1.082 469 V CB -0.450 31.392 31.823 0.032 0.000 0.680 469 V HN 0.454 nan 8.190 nan 0.000 0.469 470 K N 0.432 120.874 120.400 0.070 0.000 2.031 470 K HA -0.033 4.287 4.320 0.000 0.000 0.205 470 K C 2.003 178.647 176.600 0.073 0.000 1.049 470 K CA 1.204 57.529 56.287 0.063 0.000 0.939 470 K CB -0.574 31.948 32.500 0.037 0.000 0.717 470 K HN 0.529 nan 8.250 nan 0.000 0.438 471 G N 0.732 109.573 108.800 0.068 0.000 2.894 471 G HA2 -0.038 3.922 3.960 0.000 0.000 0.203 471 G HA3 -0.038 3.922 3.960 0.000 0.000 0.203 471 G C 0.436 175.370 174.900 0.057 0.000 1.173 471 G CA 0.670 45.801 45.100 0.051 0.000 0.854 471 G HN 0.375 nan 8.290 nan 0.000 0.510 472 G N -0.481 108.382 108.800 0.106 0.000 3.291 472 G HA2 0.615 4.575 3.960 0.000 0.000 0.173 472 G HA3 0.615 4.575 3.960 0.000 0.000 0.173 472 G C -1.290 173.653 174.900 0.070 0.000 1.099 472 G CA 0.155 45.296 45.100 0.067 0.000 0.794 472 G HN 0.404 nan 8.290 nan 0.000 0.651 473 D N -2.993 117.463 120.400 0.092 0.000 2.808 473 D HA 0.523 5.163 4.640 0.000 0.000 0.294 473 D C 0.405 176.761 176.300 0.094 0.000 1.278 473 D CA 0.664 54.710 54.000 0.076 0.000 0.756 473 D CB 0.362 41.179 40.800 0.028 0.000 1.271 473 D HN 1.956 nan 8.370 nan 0.000 0.425 474 G N 0.126 108.971 108.800 0.074 0.000 2.553 474 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 474 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 474 G C -0.169 174.794 174.900 0.105 0.000 1.277 474 G CA 0.040 45.184 45.100 0.075 0.000 0.910 474 G HN 0.792 nan 8.290 nan 0.000 0.576 475 N N 0.015 118.779 118.700 0.107 0.000 2.362 475 N HA 0.174 4.914 4.740 0.000 0.000 0.211 475 N C 0.076 175.683 175.510 0.161 0.000 1.170 475 N CA -0.148 52.966 53.050 0.107 0.000 0.828 475 N CB 0.140 38.672 38.487 0.076 0.000 1.034 475 N HN 0.486 nan 8.380 nan 0.000 0.475 476 Y N 1.391 121.721 120.300 0.049 0.000 2.537 476 Y HA 0.302 4.852 4.550 0.000 0.000 0.339 476 Y C 0.578 176.544 175.900 0.109 0.000 1.066 476 Y CA -0.245 57.897 58.100 0.070 0.000 1.357 476 Y CB 0.041 38.530 38.460 0.048 0.000 1.175 476 Y HN -0.029 nan 8.280 nan 0.000 0.525 477 G N 4.598 113.300 108.800 -0.164 0.000 3.247 477 G HA2 0.308 4.268 3.960 0.000 0.000 0.226 477 G HA3 0.308 4.268 3.960 0.000 0.000 0.226 477 G C -2.209 172.651 174.900 -0.067 0.000 1.220 477 G CA -0.873 44.145 45.100 -0.137 0.000 0.875 477 G HN 0.596 nan 8.290 nan 0.000 0.606 478 Y N 0.876 121.085 120.300 -0.152 0.000 2.373 478 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 478 Y C -0.599 175.168 175.900 -0.222 0.000 0.979 478 Y CA -1.200 56.717 58.100 -0.305 0.000 1.080 478 Y CB 1.806 40.035 38.460 -0.384 0.000 1.190 478 Y HN 0.445 nan 8.280 nan 0.000 0.446 479 N N 4.437 122.871 118.700 -0.444 0.000 2.430 479 N HA 0.209 4.949 4.740 0.000 0.000 0.265 479 N C 0.512 175.844 175.510 -0.296 0.000 1.100 479 N CA 0.754 53.647 53.050 -0.262 0.000 0.961 479 N CB 1.818 40.156 38.487 -0.250 0.000 1.075 479 N HN 0.978 nan 8.380 nan 0.000 0.478 480 A N 4.542 127.384 122.820 0.036 0.000 1.858 480 A HA -0.101 4.219 4.320 0.000 0.000 0.216 480 A C 2.069 179.664 177.584 0.020 0.000 1.190 480 A CA 2.000 54.130 52.037 0.156 0.000 0.617 480 A CB -1.026 18.036 19.000 0.104 0.000 0.827 480 A HN 0.758 nan 8.150 nan 0.000 0.443 481 A N -0.442 122.359 122.820 -0.032 0.000 1.865 481 A HA -0.143 4.177 4.320 0.000 0.000 0.217 481 A C 2.477 180.011 177.584 -0.082 0.000 1.191 481 A CA 2.858 54.869 52.037 -0.044 0.000 0.623 481 A CB -1.485 17.492 19.000 -0.037 0.000 0.826 481 A HN 0.884 nan 8.150 nan 0.000 0.444 482 T N -3.469 111.003 114.554 -0.137 0.000 3.055 482 T HA 0.033 4.383 4.350 0.000 0.000 0.265 482 T C 0.531 175.097 174.700 -0.224 0.000 1.111 482 T CA 1.075 63.082 62.100 -0.156 0.000 1.118 482 T CB -0.397 68.380 68.868 -0.153 0.000 0.909 482 T HN 0.594 nan 8.240 nan 0.000 0.501 483 E N 0.568 120.551 120.200 -0.361 0.000 2.791 483 E HA -0.130 4.220 4.350 0.000 0.000 0.271 483 E C -0.793 175.457 176.600 -0.583 0.000 1.044 483 E CA 0.779 56.901 56.400 -0.462 0.000 0.814 483 E CB -1.143 28.469 29.700 -0.147 0.000 1.400 483 E HN 0.693 nan 8.360 nan 0.000 0.423 484 E N -0.462 119.348 120.200 -0.650 0.000 2.314 484 E HA 0.385 4.735 4.350 0.000 0.000 0.272 484 E C -0.227 176.075 176.600 -0.496 0.000 0.884 484 E CA -0.626 55.511 56.400 -0.438 0.000 0.753 484 E CB 0.995 30.591 29.700 -0.172 0.000 1.213 484 E HN -0.018 nan 8.360 nan 0.000 0.432 485 Y N 0.566 120.751 120.300 -0.192 0.000 2.262 485 Y HA 0.562 5.112 4.550 0.000 0.000 0.368 485 Y C 1.535 177.422 175.900 -0.023 0.000 1.352 485 Y CA 0.860 58.875 58.100 -0.142 0.000 1.760 485 Y CB 0.466 38.878 38.460 -0.079 0.000 1.627 485 Y HN 0.728 nan 8.280 nan 0.000 0.606 486 G N -0.335 108.629 108.800 0.272 0.000 2.315 486 G HA2 -0.124 3.836 3.960 0.000 0.000 0.296 486 G HA3 -0.124 3.836 3.960 0.000 0.000 0.296 486 G C -1.628 173.417 174.900 0.242 0.000 1.289 486 G CA -1.006 44.263 45.100 0.282 0.000 0.996 486 G HN 0.641 nan 8.290 nan 0.000 0.487 487 N N 1.216 120.018 118.700 0.170 0.000 2.405 487 N HA 0.152 4.892 4.740 0.000 0.000 0.260 487 N C 1.880 177.435 175.510 0.075 0.000 1.152 487 N CA -0.441 52.687 53.050 0.130 0.000 0.948 487 N CB 0.616 39.160 38.487 0.094 0.000 1.111 487 N HN 0.435 nan 8.380 nan 0.000 0.485 488 M N 3.435 123.075 119.600 0.066 0.000 2.267 488 M HA -0.151 4.329 4.480 0.000 0.000 0.263 488 M C 1.476 177.794 176.300 0.030 0.000 1.063 488 M CA 0.931 56.253 55.300 0.036 0.000 1.090 488 M CB -0.435 32.185 32.600 0.033 0.000 1.392 488 M HN 0.548 nan 8.290 nan 0.000 0.422 489 I N 0.157 120.750 120.570 0.037 0.000 2.277 489 I HA -0.207 3.963 4.170 0.000 0.000 0.243 489 I C 1.882 178.014 176.117 0.024 0.000 1.094 489 I CA 1.209 62.526 61.300 0.028 0.000 1.393 489 I CB -1.282 36.736 38.000 0.030 0.000 1.078 489 I HN 0.215 nan 8.210 nan 0.000 0.417 490 D N 0.858 121.275 120.400 0.028 0.000 2.117 490 D HA -0.140 4.500 4.640 0.000 0.000 0.197 490 D C 2.193 178.503 176.300 0.016 0.000 0.987 490 D CA 1.117 55.131 54.000 0.022 0.000 0.829 490 D CB -0.150 40.667 40.800 0.027 0.000 0.961 490 D HN 0.288 nan 8.370 nan 0.000 0.460 491 M N -0.349 119.260 119.600 0.015 0.000 2.700 491 M HA 0.042 4.522 4.480 0.000 0.000 0.249 491 M C 1.065 177.365 176.300 -0.000 0.000 1.082 491 M CA 0.795 56.097 55.300 0.003 0.000 1.077 491 M CB -0.032 32.565 32.600 -0.005 0.000 1.477 491 M HN 0.089 nan 8.290 nan 0.000 0.529 492 G N 1.965 110.769 108.800 0.006 0.000 2.160 492 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 492 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 492 G C 0.018 174.921 174.900 0.005 0.000 1.008 492 G CA -0.188 44.915 45.100 0.005 0.000 0.724 492 G HN 0.537 nan 8.290 nan 0.000 0.514 493 I N 0.854 121.428 120.570 0.006 0.000 2.388 493 I HA 0.564 4.734 4.170 0.000 0.000 0.281 493 I C 0.128 176.253 176.117 0.013 0.000 1.046 493 I CA -0.832 60.472 61.300 0.007 0.000 1.187 493 I CB 0.578 38.580 38.000 0.004 0.000 1.351 493 I HN 0.256 nan 8.210 nan 0.000 0.472 494 L N 3.609 124.840 121.223 0.013 0.000 2.710 494 L HA 0.714 5.054 4.340 0.000 0.000 0.260 494 L C -1.686 175.193 176.870 0.015 0.000 0.993 494 L CA -0.792 54.057 54.840 0.015 0.000 0.877 494 L CB 1.796 43.865 42.059 0.016 0.000 1.461 494 L HN 0.095 nan 8.230 nan 0.000 0.413 495 D N -0.208 120.202 120.400 0.016 0.000 2.619 495 D HA 0.515 5.155 4.640 0.000 0.000 0.241 495 D C -2.816 173.495 176.300 0.017 0.000 1.087 495 D CA -1.271 52.739 54.000 0.016 0.000 0.851 495 D CB 2.178 42.987 40.800 0.015 0.000 1.474 495 D HN 0.352 nan 8.370 nan 0.000 0.478 496 P HA -0.009 nan 4.420 nan 0.000 0.267 496 P C 0.886 178.195 177.300 0.016 0.000 1.201 496 P CA 0.163 63.274 63.100 0.019 0.000 0.775 496 P CB 0.612 32.327 31.700 0.025 0.000 0.854 497 T N 1.104 115.666 114.554 0.013 0.000 2.777 497 T HA -0.149 4.201 4.350 0.000 0.000 0.266 497 T C 1.641 176.344 174.700 0.005 0.000 1.040 497 T CA 1.107 63.212 62.100 0.008 0.000 1.141 497 T CB -0.386 68.485 68.868 0.006 0.000 0.868 497 T HN 0.483 nan 8.240 nan 0.000 0.444 498 K N 0.889 121.293 120.400 0.007 0.000 2.049 498 K HA -0.232 4.088 4.320 0.000 0.000 0.219 498 K C 2.389 178.993 176.600 0.006 0.000 1.056 498 K CA 2.242 58.532 56.287 0.005 0.000 0.946 498 K CB -0.638 31.872 32.500 0.016 0.000 0.723 498 K HN 0.318 nan 8.250 nan 0.000 0.453 499 V N -0.295 119.630 119.914 0.018 0.000 2.261 499 V HA -0.190 3.930 4.120 0.000 0.000 0.246 499 V C 1.769 177.872 176.094 0.015 0.000 1.047 499 V CA 2.548 64.862 62.300 0.023 0.000 1.015 499 V CB -1.042 30.798 31.823 0.028 0.000 0.642 499 V HN 0.419 nan 8.190 nan 0.000 0.446 500 T N 0.112 114.673 114.554 0.011 0.000 2.946 500 T HA -0.147 4.203 4.350 0.000 0.000 0.271 500 T C 1.781 176.480 174.700 -0.003 0.000 1.104 500 T CA 1.966 64.071 62.100 0.007 0.000 1.114 500 T CB -0.376 68.497 68.868 0.008 0.000 0.867 500 T HN 0.697 nan 8.240 nan 0.000 0.513 501 R N 0.848 121.340 120.500 -0.013 0.000 2.046 501 R HA 0.011 4.351 4.340 0.000 0.000 0.223 501 R C 2.628 178.890 176.300 -0.063 0.000 1.179 501 R CA 1.258 57.336 56.100 -0.036 0.000 0.952 501 R CB -0.504 29.770 30.300 -0.043 0.000 0.843 501 R HN 0.142 nan 8.270 nan 0.000 0.439 502 S N 0.965 116.620 115.700 -0.075 0.000 2.393 502 S HA -0.315 4.155 4.470 0.000 0.000 0.235 502 S C 2.058 176.636 174.600 -0.036 0.000 1.061 502 S CA 1.831 59.955 58.200 -0.127 0.000 1.129 502 S CB -0.669 62.526 63.200 -0.010 0.000 1.011 502 S HN 0.615 nan 8.310 nan 0.000 0.436 503 A N 0.793 123.637 122.820 0.041 0.000 1.917 503 A HA -0.129 4.191 4.320 0.000 0.000 0.219 503 A C 2.146 179.758 177.584 0.046 0.000 1.182 503 A CA 1.838 53.919 52.037 0.073 0.000 0.633 503 A CB -0.683 18.347 19.000 0.050 0.000 0.819 503 A HN 0.441 nan 8.150 nan 0.000 0.448 504 L N -0.471 120.756 121.223 0.006 0.000 2.156 504 L HA -0.127 4.213 4.340 0.000 0.000 0.208 504 L C 2.396 179.259 176.870 -0.012 0.000 1.095 504 L CA 2.017 56.857 54.840 -0.000 0.000 0.770 504 L CB -0.552 41.501 42.059 -0.011 0.000 0.914 504 L HN 0.513 nan 8.230 nan 0.000 0.439 505 Q N -1.686 118.077 119.800 -0.062 0.000 1.984 505 Q HA -0.171 4.169 4.340 0.000 0.000 0.196 505 Q C 2.196 178.183 176.000 -0.022 0.000 0.975 505 Q CA 1.678 57.422 55.803 -0.098 0.000 0.827 505 Q CB -0.493 28.106 28.738 -0.231 0.000 0.894 505 Q HN 0.414 nan 8.270 nan 0.000 0.438 506 Y N 1.029 121.330 120.300 0.002 0.000 2.151 506 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 506 Y C 2.464 178.365 175.900 0.001 0.000 1.166 506 Y CA 0.966 59.067 58.100 0.002 0.000 1.163 506 Y CB -1.020 37.440 38.460 0.001 0.000 0.974 506 Y HN 0.190 nan 8.280 nan 0.000 0.511 507 A N -0.037 122.879 122.820 0.161 0.000 1.883 507 A HA -0.174 4.146 4.320 0.000 0.000 0.217 507 A C 2.546 180.169 177.584 0.066 0.000 1.186 507 A CA 2.218 54.309 52.037 0.089 0.000 0.624 507 A CB -1.297 17.738 19.000 0.059 0.000 0.822 507 A HN 0.411 nan 8.150 nan 0.000 0.444 508 A N -0.713 122.139 122.820 0.054 0.000 1.865 508 A HA -0.132 4.188 4.320 0.000 0.000 0.217 508 A C 2.458 180.068 177.584 0.044 0.000 1.191 508 A CA 2.362 54.420 52.037 0.035 0.000 0.623 508 A CB -1.251 17.759 19.000 0.017 0.000 0.826 508 A HN 0.680 nan 8.150 nan 0.000 0.444 509 S N -0.605 115.136 115.700 0.068 0.000 2.427 509 S HA -0.222 4.248 4.470 0.000 0.000 0.231 509 S C 1.907 176.540 174.600 0.056 0.000 1.045 509 S CA 2.377 60.622 58.200 0.075 0.000 1.154 509 S CB -0.931 62.353 63.200 0.140 0.000 1.093 509 S HN 0.399 nan 8.310 nan 0.000 0.422 510 V N 2.844 122.794 119.914 0.060 0.000 2.215 510 V HA -0.285 3.835 4.120 0.000 0.000 0.249 510 V C 2.926 179.034 176.094 0.024 0.000 1.054 510 V CA 2.428 64.749 62.300 0.035 0.000 1.012 510 V CB -1.705 30.135 31.823 0.028 0.000 0.639 510 V HN 0.746 nan 8.190 nan 0.000 0.448 511 A N 0.222 123.057 122.820 0.025 0.000 1.954 511 A HA -0.294 4.026 4.320 0.000 0.000 0.222 511 A C 2.357 179.949 177.584 0.013 0.000 1.199 511 A CA 2.752 54.799 52.037 0.017 0.000 0.657 511 A CB -1.557 17.453 19.000 0.017 0.000 0.823 511 A HN 0.668 nan 8.150 nan 0.000 0.463 512 G N -0.215 108.595 108.800 0.017 0.000 2.587 512 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 512 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 512 G C 1.518 176.424 174.900 0.010 0.000 1.240 512 G CA 1.204 46.312 45.100 0.013 0.000 0.794 512 G HN 0.500 nan 8.290 nan 0.000 0.580 513 L N -0.215 121.015 121.223 0.012 0.000 2.030 513 L HA -0.272 4.068 4.340 0.000 0.000 0.222 513 L C 3.151 180.023 176.870 0.003 0.000 1.082 513 L CA 1.949 56.794 54.840 0.009 0.000 0.785 513 L CB -0.591 41.475 42.059 0.011 0.000 0.895 513 L HN 0.274 nan 8.230 nan 0.000 0.439 514 M N -0.602 119.000 119.600 0.003 0.000 2.159 514 M HA -0.188 4.292 4.480 0.000 0.000 0.263 514 M C 2.203 178.501 176.300 -0.004 0.000 1.063 514 M CA 1.727 57.025 55.300 -0.003 0.000 1.110 514 M CB -0.323 32.275 32.600 -0.002 0.000 1.374 514 M HN 0.238 nan 8.290 nan 0.000 0.411 515 I N -0.448 120.121 120.570 -0.001 0.000 2.830 515 I HA -0.137 4.033 4.170 0.000 0.000 0.263 515 I C 1.337 177.452 176.117 -0.003 0.000 1.230 515 I CA 0.966 62.265 61.300 -0.002 0.000 1.480 515 I CB -0.547 37.454 38.000 0.000 0.000 1.095 515 I HN 0.318 nan 8.210 nan 0.000 0.455 516 T N -2.489 112.063 114.554 -0.003 0.000 3.268 516 T HA 0.277 4.627 4.350 0.000 0.000 0.258 516 T C 0.213 174.909 174.700 -0.005 0.000 0.966 516 T CA -0.397 61.700 62.100 -0.004 0.000 0.952 516 T CB -0.233 68.633 68.868 -0.003 0.000 1.132 516 T HN -0.101 nan 8.240 nan 0.000 0.536 517 T N 1.467 116.017 114.554 -0.006 0.000 2.841 517 T HA 0.456 4.806 4.350 0.000 0.000 0.283 517 T C 0.261 174.960 174.700 -0.002 0.000 1.000 517 T CA -0.647 61.450 62.100 -0.006 0.000 0.977 517 T CB 2.119 70.980 68.868 -0.012 0.000 0.979 517 T HN 0.092 nan 8.240 nan 0.000 0.446 518 E N 0.352 120.557 120.200 0.008 0.000 2.541 518 E HA 0.193 4.543 4.350 0.000 0.000 0.219 518 E C -0.073 176.598 176.600 0.119 0.000 0.922 518 E CA 0.094 56.510 56.400 0.027 0.000 1.095 518 E CB 0.931 30.617 29.700 -0.023 0.000 1.112 518 E HN 0.549 nan 8.360 nan 0.000 0.516 519 C N 0.943 120.313 119.300 0.116 0.000 2.782 519 C HA 0.679 5.139 4.460 0.000 0.000 0.328 519 C C -1.322 173.695 174.990 0.046 0.000 1.145 519 C CA -0.572 58.584 59.018 0.230 0.000 1.358 519 C CB 0.392 28.349 27.740 0.362 0.000 1.841 519 C HN 0.108 nan 8.230 nan 0.000 0.477 520 M N 5.277 124.830 119.600 -0.079 0.000 2.326 520 M HA 0.558 5.038 4.480 0.000 0.000 0.306 520 M C -1.175 175.071 176.300 -0.090 0.000 1.054 520 M CA -0.629 54.569 55.300 -0.171 0.000 0.922 520 M CB 2.135 34.448 32.600 -0.478 0.000 1.632 520 M HN 0.359 nan 8.290 nan 0.000 0.436 521 V N 1.743 121.680 119.914 0.037 0.000 2.380 521 V HA 0.518 4.638 4.120 0.000 0.000 0.286 521 V C -0.365 175.819 176.094 0.150 0.000 1.015 521 V CA -0.306 62.055 62.300 0.101 0.000 0.834 521 V CB 1.755 33.620 31.823 0.069 0.000 1.009 521 V HN 0.969 nan 8.190 nan 0.000 0.428 522 T N 2.442 117.127 114.554 0.218 0.000 2.887 522 T HA 0.480 4.830 4.350 0.000 0.000 0.292 522 T C -0.494 174.223 174.700 0.029 0.000 1.087 522 T CA -0.479 61.698 62.100 0.128 0.000 1.009 522 T CB 1.776 70.735 68.868 0.152 0.000 1.203 522 T HN 0.631 nan 8.240 nan 0.000 0.518 523 D N 0.926 121.321 120.400 -0.007 0.000 2.335 523 D HA 0.289 4.929 4.640 0.000 0.000 0.236 523 D C -0.259 175.996 176.300 -0.075 0.000 1.297 523 D CA -0.012 53.969 54.000 -0.032 0.000 0.906 523 D CB 0.251 41.033 40.800 -0.030 0.000 1.164 523 D HN 0.188 nan 8.370 nan 0.000 0.469 524 L N 2.064 123.248 121.223 -0.066 0.000 2.334 524 L HA 0.291 4.631 4.340 0.000 0.000 0.277 524 L C -1.804 175.011 176.870 -0.091 0.000 1.075 524 L CA -1.957 52.832 54.840 -0.085 0.000 0.804 524 L CB 0.902 42.927 42.059 -0.057 0.000 1.174 524 L HN 0.301 nan 8.230 nan 0.000 0.438 525 P HA -0.064 nan 4.420 nan 0.000 0.314 525 P C -0.846 176.412 177.300 -0.069 0.000 1.521 525 P CA 0.769 63.808 63.100 -0.101 0.000 0.754 525 P CB -0.235 31.396 31.700 -0.115 0.000 1.692 526 K N 0.000 120.366 120.400 -0.057 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 526 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543