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_G 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 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 A N 1.285 124.104 122.820 -0.002 0.000 2.567 3 A HA 0.390 4.710 4.320 0.000 0.000 0.263 3 A C 0.436 178.017 177.584 -0.005 0.000 1.030 3 A CA 0.703 52.738 52.037 -0.002 0.000 0.833 3 A CB -0.679 18.317 19.000 -0.007 0.000 0.924 3 A HN 0.557 nan 8.150 nan 0.000 0.518 4 K N 1.879 122.281 120.400 0.004 0.000 2.109 4 K HA 0.411 4.731 4.320 0.000 0.000 0.243 4 K C -0.590 176.012 176.600 0.004 0.000 1.006 4 K CA -0.650 55.642 56.287 0.008 0.000 0.917 4 K CB 0.912 33.427 32.500 0.025 0.000 1.081 4 K HN 0.730 nan 8.250 nan 0.000 0.468 5 D N 0.322 120.730 120.400 0.013 0.000 2.362 5 D HA 0.402 5.042 4.640 0.000 0.000 0.247 5 D C -1.469 174.893 176.300 0.103 0.000 1.050 5 D CA -0.683 53.331 54.000 0.022 0.000 0.839 5 D CB 1.439 42.213 40.800 -0.044 0.000 1.283 5 D HN 0.047 nan 8.370 nan 0.000 0.477 6 V N 3.945 123.871 119.914 0.020 0.000 2.577 6 V HA 0.447 4.567 4.120 0.000 0.000 0.303 6 V C -0.223 175.640 176.094 -0.386 0.000 1.042 6 V CA -0.753 61.469 62.300 -0.131 0.000 0.872 6 V CB 2.002 33.707 31.823 -0.197 0.000 0.998 6 V HN 0.455 nan 8.190 nan 0.000 0.423 7 K N 3.489 123.594 120.400 -0.493 0.000 2.375 7 K HA 0.813 5.133 4.320 0.000 0.000 0.249 7 K C -1.702 174.534 176.600 -0.608 0.000 0.942 7 K CA -0.495 55.451 56.287 -0.568 0.000 0.806 7 K CB 2.334 34.626 32.500 -0.347 0.000 1.227 7 K HN 0.443 nan 8.250 nan 0.000 0.430 8 F N -0.211 119.693 119.950 -0.077 0.000 2.640 8 F HA 0.586 5.113 4.527 -0.000 0.000 0.324 8 F C 0.908 176.673 175.800 -0.059 0.000 1.077 8 F CA -0.456 57.501 58.000 -0.070 0.000 0.965 8 F CB 1.205 40.181 39.000 -0.040 0.000 1.351 8 F HN 0.770 nan 8.300 nan 0.000 0.487 9 G N 1.310 110.212 108.800 0.170 0.000 2.601 9 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 9 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 9 G C 0.814 175.733 174.900 0.031 0.000 1.289 9 G CA 0.416 45.562 45.100 0.076 0.000 0.920 9 G HN 0.829 nan 8.290 nan 0.000 0.571 10 N N 0.263 118.976 118.700 0.022 0.000 2.100 10 N HA -0.277 4.463 4.740 0.000 0.000 0.199 10 N C 1.738 177.245 175.510 -0.005 0.000 1.017 10 N CA 2.286 55.340 53.050 0.008 0.000 0.890 10 N CB -0.390 38.104 38.487 0.012 0.000 1.080 10 N HN 0.697 nan 8.380 nan 0.000 0.525 11 D N 0.744 121.142 120.400 -0.002 0.000 2.355 11 D HA -0.266 4.374 4.640 0.000 0.000 0.192 11 D C 1.824 178.079 176.300 -0.074 0.000 1.014 11 D CA 1.890 55.880 54.000 -0.017 0.000 0.862 11 D CB -0.804 39.988 40.800 -0.013 0.000 0.986 11 D HN 0.435 nan 8.370 nan 0.000 0.456 12 A N -0.034 122.710 122.820 -0.127 0.000 2.042 12 A HA -0.267 4.053 4.320 0.000 0.000 0.222 12 A C 2.118 179.604 177.584 -0.163 0.000 1.167 12 A CA 1.981 53.874 52.037 -0.239 0.000 0.649 12 A CB -0.387 18.509 19.000 -0.173 0.000 0.809 12 A HN 0.196 nan 8.150 nan 0.000 0.457 13 R N -1.130 119.324 120.500 -0.077 0.000 2.062 13 R HA 0.020 4.360 4.340 0.000 0.000 0.218 13 R C 2.225 178.509 176.300 -0.026 0.000 1.161 13 R CA 1.079 57.151 56.100 -0.046 0.000 0.994 13 R CB -0.739 29.547 30.300 -0.023 0.000 0.888 13 R HN 0.499 nan 8.270 nan 0.000 0.442 14 V N 0.895 120.801 119.914 -0.013 0.000 2.363 14 V HA -0.298 3.822 4.120 0.000 0.000 0.254 14 V C 1.879 177.980 176.094 0.011 0.000 1.074 14 V CA 1.703 64.004 62.300 0.002 0.000 1.069 14 V CB -0.540 31.288 31.823 0.009 0.000 0.659 14 V HN 0.148 nan 8.190 nan 0.000 0.455 15 K N -0.097 120.310 120.400 0.012 0.000 2.026 15 K HA -0.027 4.293 4.320 0.000 0.000 0.208 15 K C 2.271 178.894 176.600 0.038 0.000 1.048 15 K CA 2.139 58.458 56.287 0.053 0.000 0.929 15 K CB -0.560 32.003 32.500 0.104 0.000 0.713 15 K HN 0.550 nan 8.250 nan 0.000 0.439 16 M N 0.479 120.080 119.600 0.001 0.000 2.080 16 M HA -0.213 4.267 4.480 0.000 0.000 0.260 16 M C 2.229 178.535 176.300 0.010 0.000 1.068 16 M CA 1.251 56.553 55.300 0.003 0.000 1.109 16 M CB -0.438 32.150 32.600 -0.020 0.000 1.342 16 M HN 0.070 nan 8.290 nan 0.000 0.405 17 L N 0.766 121.992 121.223 0.005 0.000 1.943 17 L HA -0.221 4.119 4.340 0.000 0.000 0.215 17 L C 2.440 179.317 176.870 0.011 0.000 1.074 17 L CA 2.105 56.949 54.840 0.007 0.000 0.759 17 L CB -1.016 41.046 42.059 0.004 0.000 0.888 17 L HN 0.157 nan 8.230 nan 0.000 0.433 18 R N 0.319 120.828 120.500 0.015 0.000 2.133 18 R HA -0.136 4.204 4.340 0.000 0.000 0.247 18 R C 2.120 178.431 176.300 0.019 0.000 1.151 18 R CA 1.841 57.951 56.100 0.017 0.000 0.971 18 R CB -1.551 28.762 30.300 0.021 0.000 0.866 18 R HN 0.619 nan 8.270 nan 0.000 0.447 19 G N -0.550 108.265 108.800 0.025 0.000 2.408 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 19 G C 1.418 176.328 174.900 0.017 0.000 1.150 19 G CA 1.057 46.173 45.100 0.027 0.000 0.776 19 G HN 0.378 nan 8.290 nan 0.000 0.542 20 V N -1.159 118.763 119.914 0.013 0.000 2.649 20 V HA 0.006 4.126 4.120 0.000 0.000 0.248 20 V C 2.194 178.292 176.094 0.006 0.000 1.054 20 V CA 1.628 63.933 62.300 0.008 0.000 1.073 20 V CB -0.611 31.216 31.823 0.007 0.000 0.699 20 V HN 0.133 nan 8.190 nan 0.000 0.463 21 N N 1.077 119.781 118.700 0.007 0.000 2.247 21 N HA -0.137 4.603 4.740 0.000 0.000 0.189 21 N C 1.653 177.165 175.510 0.003 0.000 1.009 21 N CA 1.720 54.773 53.050 0.004 0.000 0.872 21 N CB -0.457 38.033 38.487 0.005 0.000 0.980 21 N HN 0.526 nan 8.380 nan 0.000 0.436 22 V N 0.797 120.713 119.914 0.004 0.000 2.256 22 V HA -0.146 3.974 4.120 0.000 0.000 0.240 22 V C 2.342 178.436 176.094 0.000 0.000 1.036 22 V CA 0.919 63.220 62.300 0.002 0.000 1.008 22 V CB -0.667 31.157 31.823 0.003 0.000 0.648 22 V HN 0.184 nan 8.190 nan 0.000 0.453 23 L N 0.734 121.957 121.223 0.001 0.000 2.103 23 L HA -0.227 4.113 4.340 0.000 0.000 0.215 23 L C 2.214 179.083 176.870 -0.002 0.000 1.080 23 L CA 2.550 57.389 54.840 -0.001 0.000 0.764 23 L CB -0.980 41.078 42.059 -0.001 0.000 0.890 23 L HN 0.288 nan 8.230 nan 0.000 0.435 24 A N -0.890 121.929 122.820 -0.000 0.000 1.824 24 A HA -0.160 4.160 4.320 0.000 0.000 0.215 24 A C 1.961 179.544 177.584 -0.002 0.000 1.244 24 A CA 1.344 53.380 52.037 -0.000 0.000 0.604 24 A CB -1.127 17.873 19.000 0.001 0.000 0.900 24 A HN 0.477 nan 8.150 nan 0.000 0.455 25 D N 0.286 120.685 120.400 -0.002 0.000 2.276 25 D HA -0.158 4.482 4.640 0.000 0.000 0.200 25 D C 1.587 177.885 176.300 -0.004 0.000 1.004 25 D CA 1.592 55.591 54.000 -0.003 0.000 0.898 25 D CB -0.273 40.526 40.800 -0.002 0.000 0.906 25 D HN 0.433 nan 8.370 nan 0.000 0.457 26 A N -0.415 122.403 122.820 -0.004 0.000 2.337 26 A HA 0.275 4.595 4.320 0.000 0.000 0.227 26 A C 1.663 179.244 177.584 -0.005 0.000 1.259 26 A CA -0.016 52.019 52.037 -0.004 0.000 0.870 26 A CB 0.521 19.518 19.000 -0.005 0.000 0.927 26 A HN 0.130 nan 8.150 nan 0.000 0.497 27 V N -0.817 119.094 119.914 -0.005 0.000 3.245 27 V HA -0.029 4.091 4.120 0.000 0.000 0.246 27 V C 1.637 177.728 176.094 -0.005 0.000 1.487 27 V CA 0.862 63.159 62.300 -0.005 0.000 1.154 27 V CB 0.015 31.835 31.823 -0.005 0.000 0.971 27 V HN 0.665 nan 8.190 nan 0.000 0.443 28 K N 2.292 122.689 120.400 -0.004 0.000 2.665 28 K HA -0.001 4.319 4.320 0.000 0.000 0.196 28 K C 1.190 177.786 176.600 -0.007 0.000 1.021 28 K CA 1.441 57.725 56.287 -0.005 0.000 1.066 28 K CB -0.175 32.322 32.500 -0.005 0.000 0.849 28 K HN 0.527 nan 8.250 nan 0.000 0.500 29 V N -2.833 117.078 119.914 -0.006 0.000 3.048 29 V HA -0.034 4.086 4.120 0.000 0.000 0.241 29 V C 2.109 178.200 176.094 -0.005 0.000 1.129 29 V CA 0.736 63.032 62.300 -0.006 0.000 1.128 29 V CB -0.248 31.572 31.823 -0.006 0.000 0.849 29 V HN 0.432 nan 8.190 nan 0.000 0.475 30 T N -0.545 114.006 114.554 -0.005 0.000 3.320 30 T HA 0.115 4.465 4.350 0.000 0.000 0.258 30 T C 0.448 175.146 174.700 -0.004 0.000 1.176 30 T CA 0.148 62.245 62.100 -0.004 0.000 1.037 30 T CB -0.958 67.907 68.868 -0.004 0.000 0.958 30 T HN 0.276 nan 8.240 nan 0.000 0.545 31 L N 2.247 123.467 121.223 -0.004 0.000 2.361 31 L HA 0.579 4.919 4.340 0.000 0.000 0.278 31 L C 0.984 177.853 176.870 -0.002 0.000 1.113 31 L CA 1.482 56.319 54.840 -0.004 0.000 0.849 31 L CB -0.358 41.698 42.059 -0.006 0.000 1.155 31 L HN 0.648 nan 8.230 nan 0.000 0.452 32 G N 5.008 113.808 108.800 0.000 0.000 2.527 32 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 32 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 32 G C -2.027 172.875 174.900 0.004 0.000 1.291 32 G CA -0.080 45.022 45.100 0.004 0.000 0.904 32 G HN 0.579 nan 8.290 nan 0.000 0.577 33 P HA 0.217 nan 4.420 nan 0.000 0.221 33 P C 0.904 178.206 177.300 0.004 0.000 1.152 33 P CA 0.831 63.934 63.100 0.005 0.000 0.851 33 P CB 0.215 31.918 31.700 0.006 0.000 0.833 34 K N 1.143 121.547 120.400 0.007 0.000 2.596 34 K HA 0.277 4.597 4.320 0.000 0.000 0.211 34 K C 0.975 177.576 176.600 0.002 0.000 1.046 34 K CA -0.137 56.153 56.287 0.006 0.000 1.202 34 K CB -0.478 32.029 32.500 0.011 0.000 0.925 34 K HN 0.114 nan 8.250 nan 0.000 0.486 35 G N 1.358 110.159 108.800 0.001 0.000 2.483 35 G HA2 0.164 4.124 3.960 0.000 0.000 0.248 35 G HA3 0.164 4.124 3.960 0.000 0.000 0.248 35 G C 0.198 175.097 174.900 -0.002 0.000 1.248 35 G CA -0.475 44.625 45.100 -0.001 0.000 0.838 35 G HN 0.074 nan 8.290 nan 0.000 0.566 36 R N 0.904 121.402 120.500 -0.003 0.000 2.531 36 R HA 0.277 4.617 4.340 0.000 0.000 0.260 36 R C -0.255 176.044 176.300 -0.003 0.000 1.144 36 R CA -0.872 55.226 56.100 -0.003 0.000 1.171 36 R CB 0.063 30.361 30.300 -0.003 0.000 1.199 36 R HN 0.579 nan 8.270 nan 0.000 0.594 37 N N -1.091 117.607 118.700 -0.002 0.000 2.443 37 N HA 0.386 5.126 4.740 0.000 0.000 0.295 37 N C -1.153 174.355 175.510 -0.003 0.000 1.076 37 N CA -0.524 52.524 53.050 -0.002 0.000 0.919 37 N CB 1.803 40.289 38.487 -0.002 0.000 1.176 37 N HN 0.088 nan 8.380 nan 0.000 0.487 38 V N 1.984 121.895 119.914 -0.004 0.000 2.487 38 V HA 0.370 4.490 4.120 0.000 0.000 0.298 38 V C -0.532 175.559 176.094 -0.004 0.000 1.028 38 V CA -0.819 61.478 62.300 -0.004 0.000 0.860 38 V CB 1.739 33.559 31.823 -0.005 0.000 0.991 38 V HN 0.376 nan 8.190 nan 0.000 0.427 39 V N 6.362 126.274 119.914 -0.005 0.000 2.383 39 V HA 0.431 4.551 4.120 0.000 0.000 0.275 39 V C -0.067 176.022 176.094 -0.007 0.000 1.036 39 V CA -0.461 61.836 62.300 -0.005 0.000 0.889 39 V CB 1.203 33.023 31.823 -0.004 0.000 0.985 39 V HN 0.624 nan 8.190 nan 0.000 0.459 40 L N 3.625 124.843 121.223 -0.007 0.000 2.321 40 L HA 0.403 4.743 4.340 0.000 0.000 0.272 40 L C 0.153 177.015 176.870 -0.013 0.000 1.050 40 L CA -0.495 54.339 54.840 -0.011 0.000 0.893 40 L CB 0.868 42.921 42.059 -0.010 0.000 1.272 40 L HN 0.622 nan 8.230 nan 0.000 0.435 41 D N 3.194 123.584 120.400 -0.016 0.000 2.571 41 D HA -0.030 4.609 4.640 0.000 0.000 0.231 41 D C -0.022 176.260 176.300 -0.029 0.000 1.133 41 D CA 1.079 55.067 54.000 -0.020 0.000 0.862 41 D CB 0.889 41.675 40.800 -0.023 0.000 1.179 41 D HN 0.340 nan 8.370 nan 0.000 0.474 42 K N 1.013 121.396 120.400 -0.028 0.000 2.258 42 K HA 0.367 4.687 4.320 0.000 0.000 0.236 42 K C 1.025 177.583 176.600 -0.071 0.000 1.008 42 K CA -0.596 55.668 56.287 -0.040 0.000 0.869 42 K CB 1.232 33.725 32.500 -0.011 0.000 1.171 42 K HN 0.547 nan 8.250 nan 0.000 0.447 43 S N 0.734 116.351 115.700 -0.139 0.000 2.309 43 S HA 0.056 4.526 4.470 0.000 0.000 0.206 43 S C 0.461 174.950 174.600 -0.186 0.000 1.028 43 S CA 0.444 58.475 58.200 -0.282 0.000 0.972 43 S CB -0.338 62.525 63.200 -0.563 0.000 0.961 43 S HN 0.363 nan 8.310 nan 0.000 0.449 44 F N 3.156 123.105 119.950 -0.002 0.000 2.404 44 F HA 0.705 5.232 4.527 -0.000 0.000 0.358 44 F C 1.247 177.046 175.800 -0.001 0.000 1.120 44 F CA 0.034 58.033 58.000 -0.002 0.000 1.144 44 F CB 0.556 39.555 39.000 -0.002 0.000 1.133 44 F HN 0.818 nan 8.300 nan 0.000 0.495 45 G N 1.340 110.252 108.800 0.187 0.000 2.352 45 G HA2 0.376 4.336 3.960 0.000 0.000 0.324 45 G HA3 0.376 4.336 3.960 0.000 0.000 0.324 45 G C -1.451 173.487 174.900 0.063 0.000 1.249 45 G CA -0.586 44.575 45.100 0.102 0.000 1.053 45 G HN 0.906 nan 8.290 nan 0.000 0.492 46 A N 0.510 123.356 122.820 0.043 0.000 2.303 46 A HA 0.870 5.190 4.320 0.000 0.000 0.317 46 A C -1.651 175.945 177.584 0.019 0.000 1.149 46 A CA -0.763 51.290 52.037 0.027 0.000 0.822 46 A CB 0.187 19.200 19.000 0.021 0.000 1.131 46 A HN 0.668 nan 8.150 nan 0.000 0.493 47 P HA 0.161 nan 4.420 nan 0.000 0.270 47 P C -0.293 177.010 177.300 0.005 0.000 1.221 47 P CA 0.350 63.452 63.100 0.004 0.000 0.788 47 P CB 0.346 32.048 31.700 0.002 0.000 0.904 48 T N 1.843 116.398 114.554 0.001 0.000 2.779 48 T HA 0.543 4.893 4.350 0.000 0.000 0.280 48 T C 0.087 174.787 174.700 0.000 0.000 0.987 48 T CA -0.334 61.767 62.100 0.002 0.000 0.966 48 T CB 0.203 69.072 68.868 0.001 0.000 0.933 48 T HN 0.156 nan 8.240 nan 0.000 0.442 49 I N 2.690 123.261 120.570 0.001 0.000 2.339 49 I HA 0.587 4.757 4.170 0.000 0.000 0.290 49 I C 0.416 176.533 176.117 -0.000 0.000 0.994 49 I CA -0.487 60.812 61.300 0.000 0.000 1.191 49 I CB 1.753 39.754 38.000 0.001 0.000 1.343 49 I HN 0.520 nan 8.210 nan 0.000 0.458 50 T N 4.172 118.725 114.554 -0.002 0.000 2.762 50 T HA 0.411 4.761 4.350 0.000 0.000 0.301 50 T C -0.310 174.388 174.700 -0.003 0.000 1.299 50 T CA -0.563 61.535 62.100 -0.002 0.000 1.005 50 T CB 1.813 70.679 68.868 -0.003 0.000 1.377 50 T HN 0.681 nan 8.240 nan 0.000 0.504 51 K N 0.734 121.132 120.400 -0.003 0.000 2.501 51 K HA 0.206 4.526 4.320 0.000 0.000 0.204 51 K C -0.845 175.752 176.600 -0.005 0.000 1.067 51 K CA -0.255 56.030 56.287 -0.004 0.000 1.060 51 K CB 0.624 33.122 32.500 -0.003 0.000 0.873 51 K HN 0.367 nan 8.250 nan 0.000 0.540 52 D N 0.967 121.363 120.400 -0.005 0.000 2.483 52 D HA 0.080 4.720 4.640 0.000 0.000 0.220 52 D C 1.320 177.615 176.300 -0.008 0.000 1.173 52 D CA -0.062 53.934 54.000 -0.007 0.000 0.964 52 D CB 0.629 41.424 40.800 -0.008 0.000 1.046 52 D HN 0.282 nan 8.370 nan 0.000 0.517 53 G N 2.054 110.849 108.800 -0.008 0.000 2.605 53 G HA2 -0.276 3.684 3.960 0.000 0.000 0.222 53 G HA3 -0.276 3.684 3.960 0.000 0.000 0.222 53 G C 1.432 176.326 174.900 -0.010 0.000 1.092 53 G CA 0.916 46.011 45.100 -0.008 0.000 0.730 53 G HN 0.472 nan 8.290 nan 0.000 0.588 54 V N 0.427 120.334 119.914 -0.012 0.000 2.302 54 V HA -0.116 4.004 4.120 0.000 0.000 0.243 54 V C 2.976 179.062 176.094 -0.013 0.000 1.036 54 V CA 2.081 64.372 62.300 -0.015 0.000 1.020 54 V CB -0.519 31.293 31.823 -0.018 0.000 0.657 54 V HN 0.362 nan 8.190 nan 0.000 0.453 55 S N -0.044 115.649 115.700 -0.012 0.000 2.399 55 S HA -0.147 4.323 4.470 0.000 0.000 0.231 55 S C 1.988 176.581 174.600 -0.010 0.000 1.022 55 S CA 1.295 59.489 58.200 -0.010 0.000 0.983 55 S CB -0.143 63.052 63.200 -0.008 0.000 0.803 55 S HN 0.353 nan 8.310 nan 0.000 0.480 56 V N 1.663 121.572 119.914 -0.010 0.000 2.515 56 V HA -0.164 3.956 4.120 0.000 0.000 0.250 56 V C 2.473 178.561 176.094 -0.010 0.000 1.058 56 V CA 1.530 63.824 62.300 -0.009 0.000 1.064 56 V CB -1.059 30.759 31.823 -0.008 0.000 0.675 56 V HN 0.525 nan 8.190 nan 0.000 0.461 57 A N -0.238 122.576 122.820 -0.011 0.000 1.832 57 A HA -0.201 4.119 4.320 0.000 0.000 0.214 57 A C 2.337 179.913 177.584 -0.013 0.000 1.200 57 A CA 1.653 53.683 52.037 -0.012 0.000 0.610 57 A CB -0.660 18.332 19.000 -0.014 0.000 0.842 57 A HN 0.385 nan 8.150 nan 0.000 0.444 58 R N -0.268 120.223 120.500 -0.014 0.000 2.196 58 R HA -0.188 4.152 4.340 0.000 0.000 0.259 58 R C 0.980 177.271 176.300 -0.015 0.000 1.154 58 R CA 1.714 57.805 56.100 -0.015 0.000 0.976 58 R CB -0.324 29.967 30.300 -0.015 0.000 0.888 58 R HN 0.514 nan 8.270 nan 0.000 0.453 59 E N 0.087 120.279 120.200 -0.014 0.000 2.416 59 E HA 0.057 4.407 4.350 0.000 0.000 0.189 59 E C 0.130 176.722 176.600 -0.015 0.000 1.091 59 E CA 0.187 56.578 56.400 -0.016 0.000 0.889 59 E CB 0.156 29.846 29.700 -0.016 0.000 1.015 59 E HN 0.221 nan 8.360 nan 0.000 0.479 60 I N 1.056 121.618 120.570 -0.013 0.000 2.437 60 I HA 0.306 4.476 4.170 0.000 0.000 0.298 60 I C 0.159 176.270 176.117 -0.010 0.000 0.984 60 I CA -0.345 60.948 61.300 -0.011 0.000 1.214 60 I CB 1.439 39.434 38.000 -0.009 0.000 1.365 60 I HN -0.020 nan 8.210 nan 0.000 0.469 61 E N 6.443 126.637 120.200 -0.010 0.000 2.883 61 E HA 0.259 4.609 4.350 0.000 0.000 0.355 61 E C -1.869 174.725 176.600 -0.009 0.000 0.939 61 E CA -0.412 55.982 56.400 -0.009 0.000 0.783 61 E CB 1.100 30.792 29.700 -0.012 0.000 1.361 61 E HN 0.436 nan 8.360 nan 0.000 0.413 62 L N 2.695 123.915 121.223 -0.005 0.000 2.488 62 L HA 0.400 4.740 4.340 0.000 0.000 0.249 62 L C 1.651 178.512 176.870 -0.015 0.000 1.151 62 L CA -0.394 54.442 54.840 -0.007 0.000 0.806 62 L CB 0.599 42.658 42.059 0.001 0.000 1.261 62 L HN 0.737 nan 8.230 nan 0.000 0.484 63 E N 0.240 120.429 120.200 -0.019 0.000 2.022 63 E HA -0.149 4.201 4.350 0.000 0.000 0.190 63 E C 0.430 177.003 176.600 -0.045 0.000 0.973 63 E CA 0.054 56.435 56.400 -0.031 0.000 0.816 63 E CB 0.141 29.823 29.700 -0.031 0.000 0.781 63 E HN 0.681 nan 8.360 nan 0.000 0.456 64 D N 1.384 121.758 120.400 -0.042 0.000 2.433 64 D HA -0.110 4.530 4.640 0.000 0.000 0.274 64 D C 0.658 176.914 176.300 -0.073 0.000 1.344 64 D CA 0.173 54.133 54.000 -0.067 0.000 0.989 64 D CB 0.536 41.319 40.800 -0.028 0.000 1.116 64 D HN 0.122 nan 8.370 nan 0.000 0.533 65 K N 3.379 123.688 120.400 -0.152 0.000 2.184 65 K HA -0.234 4.086 4.320 0.000 0.000 0.210 65 K C 1.714 178.321 176.600 0.013 0.000 1.048 65 K CA 1.370 57.575 56.287 -0.137 0.000 0.931 65 K CB -0.379 31.957 32.500 -0.273 0.000 0.718 65 K HN 0.464 nan 8.250 nan 0.000 0.465 66 F N 1.386 121.323 119.950 -0.021 0.000 2.074 66 F HA -0.025 4.502 4.527 -0.000 0.000 0.290 66 F C 2.483 178.274 175.800 -0.015 0.000 1.118 66 F CA 0.632 58.620 58.000 -0.020 0.000 1.199 66 F CB -1.153 37.833 39.000 -0.025 0.000 1.012 66 F HN 0.095 nan 8.300 nan 0.000 0.472 67 E N 0.284 120.604 120.200 0.199 0.000 2.108 67 E HA -0.353 3.997 4.350 0.000 0.000 0.203 67 E C 1.896 178.539 176.600 0.073 0.000 1.022 67 E CA 1.862 58.322 56.400 0.100 0.000 0.823 67 E CB -0.680 29.057 29.700 0.061 0.000 0.744 67 E HN 0.404 nan 8.360 nan 0.000 0.456 68 N N 0.593 119.330 118.700 0.062 0.000 2.061 68 N HA -0.199 4.541 4.740 0.000 0.000 0.193 68 N C 1.912 177.451 175.510 0.049 0.000 1.030 68 N CA 1.640 54.714 53.050 0.040 0.000 0.856 68 N CB -0.078 38.424 38.487 0.024 0.000 1.023 68 N HN 0.086 nan 8.380 nan 0.000 0.424 69 M N -0.407 119.242 119.600 0.083 0.000 2.089 69 M HA -0.156 4.324 4.480 0.000 0.000 0.257 69 M C 2.183 178.510 176.300 0.045 0.000 1.071 69 M CA 1.944 57.290 55.300 0.076 0.000 1.096 69 M CB -0.871 31.805 32.600 0.127 0.000 1.330 69 M HN 0.432 nan 8.290 nan 0.000 0.403 70 G N -0.263 108.563 108.800 0.044 0.000 2.524 70 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 70 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 70 G C 1.516 176.426 174.900 0.017 0.000 1.239 70 G CA 1.028 46.141 45.100 0.022 0.000 0.798 70 G HN 0.569 nan 8.290 nan 0.000 0.557 71 A N -0.636 122.195 122.820 0.019 0.000 2.148 71 A HA -0.112 4.208 4.320 0.000 0.000 0.222 71 A C 2.265 179.852 177.584 0.006 0.000 1.161 71 A CA 1.976 54.020 52.037 0.011 0.000 0.662 71 A CB -0.254 18.753 19.000 0.011 0.000 0.799 71 A HN 0.389 nan 8.150 nan 0.000 0.466 72 Q N -1.427 118.379 119.800 0.010 0.000 2.424 72 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 72 Q C 1.873 177.872 176.000 -0.002 0.000 0.933 72 Q CA 0.600 56.406 55.803 0.004 0.000 0.929 72 Q CB 0.017 28.760 28.738 0.009 0.000 1.037 72 Q HN 0.829 nan 8.270 nan 0.000 0.511 73 M N -0.780 118.820 119.600 -0.000 0.000 2.142 73 M HA -0.083 4.397 4.480 0.000 0.000 0.256 73 M C 2.215 178.507 176.300 -0.014 0.000 1.098 73 M CA 0.943 56.240 55.300 -0.006 0.000 1.151 73 M CB -0.760 31.839 32.600 -0.001 0.000 1.299 73 M HN 0.037 nan 8.290 nan 0.000 0.431 74 V N 1.098 121.008 119.914 -0.007 0.000 2.370 74 V HA -0.334 3.786 4.120 0.000 0.000 0.252 74 V C 2.187 178.271 176.094 -0.018 0.000 1.068 74 V CA 2.520 64.815 62.300 -0.008 0.000 1.061 74 V CB -0.705 31.119 31.823 0.001 0.000 0.656 74 V HN 0.555 nan 8.190 nan 0.000 0.455 75 K N -0.671 119.719 120.400 -0.017 0.000 2.057 75 K HA -0.213 4.107 4.320 0.000 0.000 0.207 75 K C 2.327 178.904 176.600 -0.038 0.000 1.049 75 K CA 1.798 58.072 56.287 -0.023 0.000 0.931 75 K CB -0.296 32.194 32.500 -0.016 0.000 0.714 75 K HN 0.574 nan 8.250 nan 0.000 0.440 76 E N 0.428 120.603 120.200 -0.041 0.000 2.208 76 E HA -0.119 4.231 4.350 0.000 0.000 0.193 76 E C 1.868 178.407 176.600 -0.100 0.000 0.988 76 E CA 0.618 56.983 56.400 -0.058 0.000 0.828 76 E CB 0.144 29.818 29.700 -0.044 0.000 0.763 76 E HN 0.188 nan 8.360 nan 0.000 0.478 77 V N 0.482 120.332 119.914 -0.105 0.000 2.379 77 V HA -0.094 4.026 4.120 0.000 0.000 0.243 77 V C 2.289 178.239 176.094 -0.240 0.000 1.035 77 V CA 1.597 63.784 62.300 -0.189 0.000 1.035 77 V CB -0.276 31.480 31.823 -0.113 0.000 0.673 77 V HN 0.286 nan 8.190 nan 0.000 0.457 78 A N 0.549 123.301 122.820 -0.112 0.000 1.917 78 A HA -0.268 4.052 4.320 0.000 0.000 0.219 78 A C 2.520 180.047 177.584 -0.096 0.000 1.182 78 A CA 2.711 54.708 52.037 -0.067 0.000 0.633 78 A CB -1.159 17.827 19.000 -0.023 0.000 0.819 78 A HN 0.900 nan 8.150 nan 0.000 0.448 79 S N -0.189 115.450 115.700 -0.102 0.000 2.440 79 S HA -0.235 4.235 4.470 0.000 0.000 0.240 79 S C 1.698 176.225 174.600 -0.122 0.000 1.014 79 S CA 1.731 59.878 58.200 -0.089 0.000 0.980 79 S CB -0.421 62.734 63.200 -0.076 0.000 0.775 79 S HN 0.661 nan 8.310 nan 0.000 0.499 80 K N 1.143 121.397 120.400 -0.244 0.000 2.116 80 K HA 0.207 4.527 4.320 0.000 0.000 0.203 80 K C 2.602 179.138 176.600 -0.107 0.000 1.052 80 K CA 0.881 56.974 56.287 -0.324 0.000 0.952 80 K CB -0.481 31.513 32.500 -0.843 0.000 0.729 80 K HN 0.479 nan 8.250 nan 0.000 0.446 81 A N 1.903 124.717 122.820 -0.010 0.000 1.883 81 A HA -0.267 4.053 4.320 0.000 0.000 0.217 81 A C 1.929 179.573 177.584 0.099 0.000 1.186 81 A CA 2.101 54.266 52.037 0.212 0.000 0.624 81 A CB -0.812 18.305 19.000 0.196 0.000 0.822 81 A HN 0.304 nan 8.150 nan 0.000 0.444 82 N N 0.011 118.728 118.700 0.028 0.000 2.104 82 N HA -0.160 4.580 4.740 0.000 0.000 0.190 82 N C 1.236 176.744 175.510 -0.004 0.000 1.024 82 N CA 1.692 54.739 53.050 -0.005 0.000 0.853 82 N CB -0.213 38.255 38.487 -0.030 0.000 1.008 82 N HN 0.432 nan 8.380 nan 0.000 0.424 83 D N -0.510 119.893 120.400 0.004 0.000 2.178 83 D HA -0.114 4.526 4.640 0.000 0.000 0.201 83 D C 1.565 177.898 176.300 0.054 0.000 0.980 83 D CA 1.197 55.205 54.000 0.013 0.000 0.842 83 D CB -0.172 40.624 40.800 -0.006 0.000 0.948 83 D HN 0.433 nan 8.370 nan 0.000 0.472 84 A N 0.915 123.788 122.820 0.088 0.000 1.864 84 A HA 0.307 4.627 4.320 0.000 0.000 0.213 84 A C 2.146 179.787 177.584 0.094 0.000 1.266 84 A CA 1.374 53.472 52.037 0.103 0.000 0.612 84 A CB -0.774 18.312 19.000 0.144 0.000 0.940 84 A HN 0.199 nan 8.150 nan 0.000 0.463 85 A N -1.699 121.173 122.820 0.087 0.000 1.833 85 A HA 0.393 4.713 4.320 0.000 0.000 0.215 85 A C 1.835 179.469 177.584 0.083 0.000 1.275 85 A CA 2.237 54.320 52.037 0.077 0.000 0.602 85 A CB -0.889 18.146 19.000 0.058 0.000 0.929 85 A HN 1.684 nan 8.150 nan 0.000 0.462 86 G N -2.263 106.547 108.800 0.016 0.000 4.362 86 G HA2 0.321 4.281 3.960 0.000 0.000 0.220 86 G HA3 0.321 4.281 3.960 0.000 0.000 0.220 86 G C -0.382 174.473 174.900 -0.075 0.000 0.795 86 G CA 0.731 45.779 45.100 -0.087 0.000 0.920 86 G HN 0.797 nan 8.290 nan 0.000 0.715 87 D N -2.816 117.571 120.400 -0.022 0.000 2.992 87 D HA 0.518 5.158 4.640 0.000 0.000 0.349 87 D C 1.206 177.513 176.300 0.011 0.000 1.393 87 D CA 1.154 55.146 54.000 -0.013 0.000 0.887 87 D CB 0.241 41.037 40.800 -0.007 0.000 1.447 87 D HN 1.213 nan 8.370 nan 0.000 0.524 88 G N -1.020 107.788 108.800 0.013 0.000 2.308 88 G HA2 -0.334 3.626 3.960 0.000 0.000 0.221 88 G HA3 -0.334 3.626 3.960 0.000 0.000 0.221 88 G C 1.392 176.308 174.900 0.027 0.000 1.032 88 G CA 1.181 46.297 45.100 0.026 0.000 0.623 88 G HN 1.283 nan 8.290 nan 0.000 0.506 89 T N -0.715 113.850 114.554 0.019 0.000 2.680 89 T HA -0.238 4.112 4.350 0.000 0.000 0.268 89 T C 2.219 176.924 174.700 0.008 0.000 1.033 89 T CA 3.172 65.278 62.100 0.010 0.000 1.152 89 T CB -1.205 67.658 68.868 -0.007 0.000 0.859 89 T HN 0.678 nan 8.240 nan 0.000 0.452 90 T N 1.471 116.027 114.554 0.004 0.000 2.788 90 T HA -0.067 4.283 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 1.792 63.893 62.100 0.002 0.000 1.139 90 T CB -0.819 68.049 68.868 -0.001 0.000 0.867 90 T HN 0.653 nan 8.240 nan 0.000 0.454 91 T N 2.076 116.637 114.554 0.012 0.000 2.732 91 T HA 0.098 4.448 4.350 0.000 0.000 0.261 91 T C 2.499 177.212 174.700 0.022 0.000 1.040 91 T CA 0.915 63.024 62.100 0.015 0.000 1.145 91 T CB -0.698 68.181 68.868 0.018 0.000 0.866 91 T HN 0.405 nan 8.240 nan 0.000 0.427 92 A N 2.058 124.898 122.820 0.033 0.000 1.859 92 A HA -0.236 4.084 4.320 0.000 0.000 0.218 92 A C 2.565 180.168 177.584 0.031 0.000 1.209 92 A CA 2.608 54.673 52.037 0.047 0.000 0.639 92 A CB -1.688 17.352 19.000 0.066 0.000 0.835 92 A HN 0.479 nan 8.150 nan 0.000 0.450 93 T N -0.775 113.791 114.554 0.020 0.000 2.653 93 T HA -0.202 4.148 4.350 0.000 0.000 0.268 93 T C 1.820 176.526 174.700 0.010 0.000 1.035 93 T CA 1.870 63.976 62.100 0.011 0.000 1.154 93 T CB -0.730 68.140 68.868 0.004 0.000 0.862 93 T HN 0.418 nan 8.240 nan 0.000 0.441 94 V N 0.491 120.410 119.914 0.009 0.000 2.809 94 V HA 0.027 4.147 4.120 0.000 0.000 0.256 94 V C 2.033 178.132 176.094 0.007 0.000 1.080 94 V CA 1.217 63.520 62.300 0.005 0.000 1.102 94 V CB -0.487 31.337 31.823 0.002 0.000 0.705 94 V HN 0.476 nan 8.190 nan 0.000 0.475 95 L N 0.033 121.263 121.223 0.013 0.000 2.049 95 L HA 0.045 4.385 4.340 0.000 0.000 0.203 95 L C 2.879 179.758 176.870 0.015 0.000 1.074 95 L CA 1.503 56.352 54.840 0.014 0.000 0.749 95 L CB -0.933 41.139 42.059 0.021 0.000 0.907 95 L HN 0.386 nan 8.230 nan 0.000 0.439 96 A N -0.460 122.372 122.820 0.020 0.000 1.869 96 A HA -0.360 3.960 4.320 0.000 0.000 0.218 96 A C 2.225 179.817 177.584 0.012 0.000 1.203 96 A CA 2.308 54.357 52.037 0.020 0.000 0.638 96 A CB -0.934 18.078 19.000 0.021 0.000 0.831 96 A HN 0.522 nan 8.150 nan 0.000 0.450 97 Q N -0.726 119.080 119.800 0.009 0.000 2.082 97 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 97 Q C 2.310 178.314 176.000 0.005 0.000 1.002 97 Q CA 2.407 58.213 55.803 0.006 0.000 0.868 97 Q CB -0.432 28.309 28.738 0.004 0.000 0.931 97 Q HN 0.647 nan 8.270 nan 0.000 0.414 98 A N 0.616 123.439 122.820 0.005 0.000 1.917 98 A HA -0.210 4.110 4.320 0.000 0.000 0.219 98 A C 2.006 179.592 177.584 0.004 0.000 1.182 98 A CA 1.780 53.819 52.037 0.003 0.000 0.633 98 A CB -0.739 18.263 19.000 0.003 0.000 0.819 98 A HN 0.490 nan 8.150 nan 0.000 0.448 99 I N -0.356 120.218 120.570 0.007 0.000 2.133 99 I HA -0.230 3.940 4.170 0.000 0.000 0.238 99 I C 2.328 178.448 176.117 0.006 0.000 1.074 99 I CA 1.410 62.714 61.300 0.007 0.000 1.342 99 I CB -0.546 37.460 38.000 0.010 0.000 1.053 99 I HN 0.268 nan 8.210 nan 0.000 0.404 100 I N 0.890 121.463 120.570 0.006 0.000 2.194 100 I HA -0.315 3.855 4.170 0.000 0.000 0.246 100 I C 2.583 178.702 176.117 0.003 0.000 1.093 100 I CA 1.847 63.150 61.300 0.005 0.000 1.355 100 I CB -0.981 37.023 38.000 0.005 0.000 1.046 100 I HN 0.327 nan 8.210 nan 0.000 0.413 101 T N -0.119 114.437 114.554 0.003 0.000 2.788 101 T HA -0.147 4.203 4.350 0.000 0.000 0.268 101 T C 1.788 176.489 174.700 0.002 0.000 1.044 101 T CA 1.213 63.315 62.100 0.002 0.000 1.139 101 T CB -0.133 68.737 68.868 0.002 0.000 0.867 101 T HN 0.307 nan 8.240 nan 0.000 0.454 102 E N 0.330 120.531 120.200 0.002 0.000 2.276 102 E HA 0.146 4.496 4.350 0.000 0.000 0.193 102 E C 2.418 179.019 176.600 0.002 0.000 0.983 102 E CA 0.421 56.822 56.400 0.002 0.000 0.861 102 E CB -0.437 29.264 29.700 0.001 0.000 0.817 102 E HN 0.526 nan 8.360 nan 0.000 0.485 103 G N 1.783 110.584 108.800 0.002 0.000 2.484 103 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 103 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 103 G C 1.630 176.530 174.900 0.001 0.000 1.219 103 G CA 0.505 45.606 45.100 0.002 0.000 0.791 103 G HN 0.188 nan 8.290 nan 0.000 0.550 104 L N 0.299 121.523 121.223 0.001 0.000 2.261 104 L HA -0.066 4.274 4.340 0.000 0.000 0.216 104 L C 2.729 179.600 176.870 0.001 0.000 1.114 104 L CA 1.259 56.099 54.840 0.000 0.000 0.777 104 L CB -0.358 41.701 42.059 -0.000 0.000 0.910 104 L HN 0.248 nan 8.230 nan 0.000 0.440 105 K N 0.230 120.631 120.400 0.001 0.000 2.288 105 K HA -0.077 4.243 4.320 0.000 0.000 0.201 105 K C 2.063 178.663 176.600 0.001 0.000 1.048 105 K CA 0.916 57.204 56.287 0.001 0.000 0.956 105 K CB 0.119 32.620 32.500 0.001 0.000 0.746 105 K HN 0.298 nan 8.250 nan 0.000 0.461 106 A N 0.138 122.959 122.820 0.001 0.000 1.862 106 A HA -0.010 4.310 4.320 0.000 0.000 0.211 106 A C 2.085 179.669 177.584 -0.000 0.000 1.220 106 A CA 0.714 52.751 52.037 0.000 0.000 0.616 106 A CB -0.599 18.402 19.000 0.000 0.000 0.878 106 A HN 0.062 nan 8.150 nan 0.000 0.453 107 V N 0.536 120.450 119.914 -0.000 0.000 2.233 107 V HA -0.360 3.760 4.120 0.000 0.000 0.252 107 V C 2.955 179.049 176.094 -0.000 0.000 1.063 107 V CA 2.362 64.662 62.300 -0.001 0.000 1.032 107 V CB -1.309 30.513 31.823 -0.001 0.000 0.645 107 V HN 0.603 nan 8.190 nan 0.000 0.446 108 A N -0.660 122.161 122.820 0.001 0.000 2.225 108 A HA 0.127 4.447 4.320 0.000 0.000 0.215 108 A C 2.128 179.713 177.584 0.002 0.000 1.164 108 A CA 1.514 53.552 52.037 0.002 0.000 0.710 108 A CB -0.519 18.483 19.000 0.003 0.000 0.780 108 A HN 0.649 nan 8.150 nan 0.000 0.473 109 A N -2.061 120.759 122.820 0.001 0.000 2.218 109 A HA 0.444 4.764 4.320 0.000 0.000 0.209 109 A C 1.614 179.198 177.584 0.000 0.000 1.168 109 A CA 1.178 53.215 52.037 0.001 0.000 0.804 109 A CB -0.366 18.634 19.000 0.001 0.000 0.834 109 A HN 1.675 nan 8.150 nan 0.000 0.482 110 G N -1.974 106.826 108.800 -0.000 0.000 2.183 110 G HA2 -0.143 3.817 3.960 0.000 0.000 0.168 110 G HA3 -0.143 3.817 3.960 0.000 0.000 0.168 110 G C 0.077 174.976 174.900 -0.002 0.000 1.008 110 G CA 0.038 45.137 45.100 -0.001 0.000 0.677 110 G HN 0.287 nan 8.290 nan 0.000 0.498 111 M N 0.751 120.350 119.600 -0.002 0.000 2.359 111 M HA 0.372 4.852 4.480 0.000 0.000 0.322 111 M C 0.539 176.836 176.300 -0.003 0.000 1.166 111 M CA -0.794 54.505 55.300 -0.002 0.000 1.067 111 M CB 0.815 33.414 32.600 -0.002 0.000 1.523 111 M HN 0.149 nan 8.290 nan 0.000 0.467 112 N N 1.632 120.329 118.700 -0.004 0.000 2.497 112 N HA 0.128 4.868 4.740 0.000 0.000 0.268 112 N C -2.289 173.218 175.510 -0.004 0.000 1.171 112 N CA -1.261 51.786 53.050 -0.005 0.000 0.948 112 N CB 1.352 39.835 38.487 -0.006 0.000 1.069 112 N HN 0.248 nan 8.380 nan 0.000 0.460 113 P HA -0.030 nan 4.420 nan 0.000 0.214 113 P C 1.754 179.051 177.300 -0.004 0.000 1.162 113 P CA 1.115 64.213 63.100 -0.004 0.000 0.874 113 P CB 0.180 31.876 31.700 -0.006 0.000 0.784 114 M N -0.450 119.147 119.600 -0.005 0.000 2.260 114 M HA -0.169 4.311 4.480 0.000 0.000 0.261 114 M C 1.168 177.466 176.300 -0.003 0.000 1.066 114 M CA 1.681 56.978 55.300 -0.004 0.000 1.082 114 M CB -1.503 31.094 32.600 -0.006 0.000 1.388 114 M HN 0.008 nan 8.290 nan 0.000 0.419 115 D N -0.173 120.225 120.400 -0.003 0.000 2.149 115 D HA 0.026 4.666 4.640 0.000 0.000 0.206 115 D C 2.237 178.536 176.300 -0.001 0.000 0.967 115 D CA 0.708 54.707 54.000 -0.002 0.000 0.848 115 D CB -0.191 40.608 40.800 -0.003 0.000 0.998 115 D HN 0.305 nan 8.370 nan 0.000 0.474 116 L N 1.030 122.252 121.223 -0.001 0.000 2.137 116 L HA -0.218 4.122 4.340 0.000 0.000 0.213 116 L C 2.467 179.337 176.870 0.001 0.000 1.085 116 L CA 1.201 56.041 54.840 -0.000 0.000 0.760 116 L CB -0.355 41.703 42.059 -0.000 0.000 0.893 116 L HN 0.039 nan 8.230 nan 0.000 0.434 117 K N 0.305 120.706 120.400 0.001 0.000 2.097 117 K HA -0.203 4.117 4.320 0.000 0.000 0.205 117 K C 2.308 178.909 176.600 0.002 0.000 1.050 117 K CA 1.137 57.425 56.287 0.002 0.000 0.938 117 K CB 0.059 32.561 32.500 0.002 0.000 0.718 117 K HN 0.117 nan 8.250 nan 0.000 0.442 118 R N -0.209 120.291 120.500 0.000 0.000 2.057 118 R HA -0.050 4.290 4.340 0.000 0.000 0.229 118 R C 2.381 178.681 176.300 -0.000 0.000 1.136 118 R CA 1.595 57.695 56.100 -0.000 0.000 0.952 118 R CB -0.673 29.626 30.300 -0.001 0.000 0.848 118 R HN 0.387 nan 8.270 nan 0.000 0.430 119 G N 1.166 109.965 108.800 -0.000 0.000 2.505 119 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 119 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 119 G C 1.439 176.339 174.900 0.000 0.000 1.145 119 G CA 1.269 46.369 45.100 -0.000 0.000 0.761 119 G HN 0.292 nan 8.290 nan 0.000 0.571 120 I N 0.626 121.196 120.570 0.001 0.000 2.179 120 I HA -0.127 4.043 4.170 0.000 0.000 0.242 120 I C 2.264 178.381 176.117 0.001 0.000 1.088 120 I CA 1.329 62.630 61.300 0.002 0.000 1.357 120 I CB -0.193 37.809 38.000 0.004 0.000 1.051 120 I HN 0.089 nan 8.210 nan 0.000 0.409 121 D N 0.552 120.952 120.400 0.000 0.000 2.219 121 D HA -0.185 4.455 4.640 0.000 0.000 0.205 121 D C 2.014 178.311 176.300 -0.004 0.000 0.970 121 D CA 1.013 55.012 54.000 -0.002 0.000 0.851 121 D CB -0.011 40.789 40.800 -0.001 0.000 0.943 121 D HN 0.338 nan 8.370 nan 0.000 0.488 122 K N 0.846 121.244 120.400 -0.003 0.000 1.991 122 K HA -0.032 4.288 4.320 0.000 0.000 0.207 122 K C 2.133 178.731 176.600 -0.003 0.000 1.045 122 K CA 0.978 57.263 56.287 -0.003 0.000 0.937 122 K CB -0.042 32.457 32.500 -0.002 0.000 0.720 122 K HN -0.068 nan 8.250 nan 0.000 0.438 123 A N 0.839 123.658 122.820 -0.002 0.000 2.009 123 A HA -0.177 4.143 4.320 0.000 0.000 0.222 123 A C 2.200 179.782 177.584 -0.003 0.000 1.175 123 A CA 1.961 53.997 52.037 -0.002 0.000 0.651 123 A CB -0.739 18.261 19.000 -0.000 0.000 0.815 123 A HN 0.222 nan 8.150 nan 0.000 0.459 124 V N -0.803 119.107 119.914 -0.005 0.000 2.256 124 V HA -0.183 3.937 4.120 0.000 0.000 0.240 124 V C 2.667 178.754 176.094 -0.012 0.000 1.036 124 V CA 2.333 64.628 62.300 -0.009 0.000 1.008 124 V CB -1.264 30.552 31.823 -0.011 0.000 0.648 124 V HN 0.603 nan 8.190 nan 0.000 0.453 125 T N 0.643 115.189 114.554 -0.013 0.000 2.792 125 T HA -0.264 4.086 4.350 0.000 0.000 0.268 125 T C 1.826 176.519 174.700 -0.011 0.000 1.059 125 T CA 1.718 63.809 62.100 -0.014 0.000 1.136 125 T CB -0.412 68.449 68.868 -0.011 0.000 0.846 125 T HN 0.571 nan 8.240 nan 0.000 0.489 126 A N 1.361 124.177 122.820 -0.008 0.000 1.850 126 A HA 0.443 4.763 4.320 0.000 0.000 0.212 126 A C 2.700 180.281 177.584 -0.005 0.000 1.208 126 A CA 1.247 53.282 52.037 -0.005 0.000 0.609 126 A CB -1.230 17.768 19.000 -0.003 0.000 0.860 126 A HN 0.480 nan 8.150 nan 0.000 0.448 127 A N -0.345 122.473 122.820 -0.004 0.000 2.024 127 A HA -0.020 4.300 4.320 0.000 0.000 0.220 127 A C 2.087 179.667 177.584 -0.006 0.000 1.164 127 A CA 1.800 53.835 52.037 -0.003 0.000 0.643 127 A CB -0.885 18.113 19.000 -0.002 0.000 0.806 127 A HN 0.433 nan 8.150 nan 0.000 0.451 128 V N -0.312 119.595 119.914 -0.011 0.000 2.626 128 V HA -0.236 3.884 4.120 0.000 0.000 0.252 128 V C 2.261 178.348 176.094 -0.012 0.000 1.067 128 V CA 2.218 64.508 62.300 -0.016 0.000 1.081 128 V CB -0.708 31.100 31.823 -0.025 0.000 0.686 128 V HN 0.659 nan 8.190 nan 0.000 0.468 129 E N -0.204 119.991 120.200 -0.008 0.000 2.075 129 E HA -0.143 4.207 4.350 0.000 0.000 0.190 129 E C 2.171 178.770 176.600 -0.001 0.000 0.969 129 E CA 0.589 56.986 56.400 -0.005 0.000 0.815 129 E CB -0.109 29.589 29.700 -0.004 0.000 0.776 129 E HN 0.427 nan 8.360 nan 0.000 0.457 130 E N 0.980 121.179 120.200 -0.000 0.000 2.284 130 E HA -0.205 4.145 4.350 0.000 0.000 0.200 130 E C 1.704 178.307 176.600 0.005 0.000 1.008 130 E CA 0.582 56.984 56.400 0.003 0.000 0.829 130 E CB -0.043 29.659 29.700 0.004 0.000 0.744 130 E HN 0.124 nan 8.360 nan 0.000 0.491 131 L N 0.203 121.427 121.223 0.002 0.000 2.162 131 L HA 0.025 4.365 4.340 0.000 0.000 0.205 131 L C 1.677 178.549 176.870 0.004 0.000 1.086 131 L CA 1.313 56.155 54.840 0.004 0.000 0.778 131 L CB -0.019 42.040 42.059 -0.000 0.000 0.928 131 L HN -0.080 nan 8.230 nan 0.000 0.446 132 K N -0.378 120.022 120.400 0.001 0.000 2.574 132 K HA -0.030 4.290 4.320 0.000 0.000 0.193 132 K C 1.773 178.376 176.600 0.004 0.000 1.035 132 K CA 0.578 56.866 56.287 0.001 0.000 0.982 132 K CB -0.068 32.431 32.500 -0.002 0.000 0.795 132 K HN 0.446 nan 8.250 nan 0.000 0.491 133 A N 1.458 124.281 122.820 0.006 0.000 1.835 133 A HA -0.074 4.246 4.320 0.000 0.000 0.213 133 A C 1.992 179.582 177.584 0.010 0.000 1.210 133 A CA 0.723 52.764 52.037 0.007 0.000 0.605 133 A CB -0.481 18.523 19.000 0.008 0.000 0.860 133 A HN 0.109 nan 8.150 nan 0.000 0.447 134 L N 0.429 121.660 121.223 0.013 0.000 2.081 134 L HA -0.119 4.221 4.340 0.000 0.000 0.212 134 L C 1.552 178.431 176.870 0.015 0.000 1.080 134 L CA 1.195 56.045 54.840 0.017 0.000 0.754 134 L CB -1.275 40.796 42.059 0.020 0.000 0.893 134 L HN 0.430 nan 8.230 nan 0.000 0.433 135 S N 0.471 116.178 115.700 0.012 0.000 3.225 135 S HA -0.015 4.455 4.470 0.000 0.000 0.378 135 S C -0.118 174.489 174.600 0.011 0.000 1.190 135 S CA -0.280 57.927 58.200 0.011 0.000 1.104 135 S CB -0.153 63.051 63.200 0.007 0.000 0.795 135 S HN 0.078 nan 8.310 nan 0.000 0.517 136 V N 9.755 129.676 119.914 0.012 0.000 2.328 136 V HA 0.319 4.439 4.120 0.000 0.000 0.278 136 V C -1.674 174.426 176.094 0.010 0.000 1.021 136 V CA -1.774 60.533 62.300 0.012 0.000 0.838 136 V CB 0.912 32.743 31.823 0.014 0.000 0.999 136 V HN 0.753 nan 8.190 nan 0.000 0.447 137 P HA -0.108 nan 4.420 nan 0.000 0.275 137 P C -0.172 177.132 177.300 0.007 0.000 1.227 137 P CA 0.158 63.263 63.100 0.007 0.000 0.808 137 P CB 0.309 32.012 31.700 0.006 0.000 0.858 138 C N 1.021 120.324 119.300 0.006 0.000 3.079 138 C HA 0.306 4.766 4.460 0.000 0.000 0.246 138 C C 1.175 176.167 174.990 0.004 0.000 1.025 138 C CA 0.030 59.051 59.018 0.006 0.000 1.081 138 C CB -1.370 26.375 27.740 0.007 0.000 1.757 138 C HN 0.546 nan 8.230 nan 0.000 0.646 139 S N 0.622 116.323 115.700 0.003 0.000 2.527 139 S HA 0.087 4.557 4.470 0.000 0.000 0.227 139 S C 0.356 174.957 174.600 0.001 0.000 1.059 139 S CA 0.177 58.378 58.200 0.002 0.000 0.919 139 S CB 0.043 63.244 63.200 0.002 0.000 0.805 139 S HN 0.922 nan 8.310 nan 0.000 0.500 140 D N 2.333 122.734 120.400 0.002 0.000 2.348 140 D HA 0.086 4.726 4.640 0.000 0.000 0.253 140 D C 0.680 176.981 176.300 0.001 0.000 1.161 140 D CA -0.004 53.997 54.000 0.001 0.000 0.876 140 D CB 1.131 41.932 40.800 0.002 0.000 1.160 140 D HN 0.160 nan 8.370 nan 0.000 0.459 141 S N 1.686 117.386 115.700 0.000 0.000 2.559 141 S HA -0.245 4.225 4.470 0.000 0.000 0.250 141 S C 1.350 175.951 174.600 0.001 0.000 0.977 141 S CA 0.713 58.913 58.200 -0.000 0.000 0.958 141 S CB -0.308 62.891 63.200 -0.001 0.000 0.751 141 S HN 0.660 nan 8.310 nan 0.000 0.534 142 K N 1.346 121.747 120.400 0.002 0.000 2.141 142 K HA 0.252 4.572 4.320 0.000 0.000 0.202 142 K C 2.237 178.839 176.600 0.003 0.000 1.045 142 K CA 0.747 57.036 56.287 0.002 0.000 0.971 142 K CB -0.436 32.066 32.500 0.003 0.000 0.795 142 K HN 0.355 nan 8.250 nan 0.000 0.459 143 A N 1.334 124.157 122.820 0.004 0.000 2.014 143 A HA -0.006 4.314 4.320 0.000 0.000 0.218 143 A C 1.979 179.567 177.584 0.005 0.000 1.163 143 A CA 0.754 52.794 52.037 0.005 0.000 0.652 143 A CB -0.432 18.572 19.000 0.006 0.000 0.808 143 A HN 0.323 nan 8.150 nan 0.000 0.449 144 I N -0.323 120.249 120.570 0.004 0.000 2.286 144 I HA -0.288 3.882 4.170 0.000 0.000 0.248 144 I C 2.957 179.077 176.117 0.004 0.000 1.115 144 I CA 0.982 62.284 61.300 0.004 0.000 1.392 144 I CB -0.274 37.726 38.000 0.001 0.000 1.065 144 I HN 0.388 nan 8.210 nan 0.000 0.418 145 A N 0.360 123.182 122.820 0.004 0.000 1.858 145 A HA -0.275 4.045 4.320 0.000 0.000 0.216 145 A C 2.206 179.793 177.584 0.005 0.000 1.190 145 A CA 1.612 53.651 52.037 0.004 0.000 0.617 145 A CB -0.719 18.283 19.000 0.003 0.000 0.827 145 A HN 0.463 nan 8.150 nan 0.000 0.443 146 Q N -0.504 119.299 119.800 0.006 0.000 2.152 146 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 146 Q C 2.128 178.133 176.000 0.008 0.000 0.985 146 Q CA 1.682 57.489 55.803 0.007 0.000 0.863 146 Q CB -0.478 28.264 28.738 0.007 0.000 0.904 146 Q HN 0.512 nan 8.270 nan 0.000 0.422 147 V N 0.354 120.273 119.914 0.009 0.000 2.221 147 V HA -0.191 3.929 4.120 0.000 0.000 0.242 147 V C 2.295 178.397 176.094 0.013 0.000 1.041 147 V CA 2.077 64.384 62.300 0.012 0.000 0.995 147 V CB -1.282 30.549 31.823 0.012 0.000 0.635 147 V HN 0.554 nan 8.190 nan 0.000 0.448 148 G N -0.714 108.093 108.800 0.012 0.000 2.507 148 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 148 G HA3 -0.297 3.663 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 1.767 46.875 45.100 0.013 0.000 0.751 148 G HN 0.485 nan 8.290 nan 0.000 0.574 149 T N 0.973 115.532 114.554 0.009 0.000 2.867 149 T HA 0.014 4.364 4.350 0.000 0.000 0.268 149 T C 2.292 176.997 174.700 0.008 0.000 1.057 149 T CA 0.839 62.943 62.100 0.007 0.000 1.136 149 T CB -0.089 68.782 68.868 0.006 0.000 0.874 149 T HN 0.325 nan 8.240 nan 0.000 0.466 150 I N 0.647 121.223 120.570 0.009 0.000 2.876 150 I HA 0.008 4.178 4.170 0.000 0.000 0.264 150 I C 2.114 178.237 176.117 0.010 0.000 1.204 150 I CA 0.523 61.828 61.300 0.008 0.000 1.485 150 I CB -0.068 37.937 38.000 0.009 0.000 1.103 150 I HN 0.106 nan 8.210 nan 0.000 0.446 151 S N 0.826 116.534 115.700 0.013 0.000 2.527 151 S HA 0.152 4.622 4.470 0.000 0.000 0.222 151 S C 1.668 176.277 174.600 0.015 0.000 0.985 151 S CA 0.717 58.927 58.200 0.017 0.000 0.921 151 S CB 0.154 63.369 63.200 0.024 0.000 0.772 151 S HN 0.478 nan 8.310 nan 0.000 0.529 152 A N 1.338 124.166 122.820 0.012 0.000 2.500 152 A HA 0.447 4.767 4.320 0.000 0.000 0.267 152 A C 0.559 178.147 177.584 0.007 0.000 1.290 152 A CA -0.370 51.673 52.037 0.011 0.000 0.928 152 A CB -0.399 18.607 19.000 0.010 0.000 1.066 152 A HN 0.367 nan 8.150 nan 0.000 0.516 153 N N -0.241 118.463 118.700 0.006 0.000 2.746 153 N HA -0.208 4.532 4.740 0.000 0.000 0.250 153 N C 0.209 175.720 175.510 0.003 0.000 1.055 153 N CA 1.039 54.092 53.050 0.004 0.000 0.699 153 N CB -1.859 36.630 38.487 0.003 0.000 0.919 153 N HN 0.513 nan 8.380 nan 0.000 0.548 154 S N -1.548 114.154 115.700 0.003 0.000 3.490 154 S HA -0.233 4.237 4.470 0.000 0.000 0.301 154 S C -0.350 174.252 174.600 0.003 0.000 1.233 154 S CA 0.839 59.040 58.200 0.002 0.000 0.914 154 S CB -1.030 62.170 63.200 0.000 0.000 1.047 154 S HN 0.767 nan 8.310 nan 0.000 0.602 155 D N 1.383 121.785 120.400 0.004 0.000 2.441 155 D HA 0.216 4.856 4.640 0.000 0.000 0.221 155 D C 1.129 177.431 176.300 0.004 0.000 1.156 155 D CA -0.255 53.747 54.000 0.003 0.000 0.896 155 D CB 0.488 41.291 40.800 0.004 0.000 1.028 155 D HN 0.480 nan 8.370 nan 0.000 0.509 156 E N 1.341 121.543 120.200 0.003 0.000 2.171 156 E HA -0.178 4.172 4.350 0.000 0.000 0.197 156 E C 1.519 178.121 176.600 0.003 0.000 0.997 156 E CA 1.266 57.667 56.400 0.003 0.000 0.810 156 E CB 0.151 29.853 29.700 0.002 0.000 0.738 156 E HN 0.496 nan 8.360 nan 0.000 0.467 157 T N 1.005 115.561 114.554 0.002 0.000 2.699 157 T HA -0.175 4.175 4.350 0.000 0.000 0.268 157 T C 2.099 176.800 174.700 0.003 0.000 1.036 157 T CA 1.424 63.525 62.100 0.002 0.000 1.147 157 T CB -0.302 68.567 68.868 0.002 0.000 0.862 157 T HN 0.001 nan 8.240 nan 0.000 0.446 158 V N 1.496 121.412 119.914 0.004 0.000 2.216 158 V HA -0.095 4.025 4.120 0.000 0.000 0.243 158 V C 2.930 179.027 176.094 0.004 0.000 1.044 158 V CA 1.999 64.302 62.300 0.005 0.000 0.995 158 V CB -1.634 30.193 31.823 0.007 0.000 0.633 158 V HN 0.571 nan 8.190 nan 0.000 0.446 159 G N 0.030 108.833 108.800 0.005 0.000 2.663 159 G HA2 -0.451 3.509 3.960 0.000 0.000 0.222 159 G HA3 -0.451 3.509 3.960 0.000 0.000 0.222 159 G C 1.632 176.533 174.900 0.002 0.000 1.146 159 G CA 1.818 46.921 45.100 0.004 0.000 0.764 159 G HN 0.543 nan 8.290 nan 0.000 0.608 160 K N 0.069 120.470 120.400 0.002 0.000 2.002 160 K HA 0.020 4.340 4.320 0.000 0.000 0.209 160 K C 2.638 179.237 176.600 -0.001 0.000 1.048 160 K CA 1.186 57.473 56.287 0.000 0.000 0.930 160 K CB -0.381 32.120 32.500 0.000 0.000 0.714 160 K HN 0.351 nan 8.250 nan 0.000 0.438 161 L N 1.140 122.362 121.223 -0.000 0.000 2.034 161 L HA -0.293 4.047 4.340 0.000 0.000 0.217 161 L C 2.502 179.370 176.870 -0.004 0.000 1.077 161 L CA 1.635 56.474 54.840 -0.002 0.000 0.769 161 L CB -0.419 41.640 42.059 -0.001 0.000 0.890 161 L HN 0.331 nan 8.230 nan 0.000 0.435 162 I N -0.783 119.785 120.570 -0.003 0.000 2.058 162 I HA -0.338 3.832 4.170 0.000 0.000 0.235 162 I C 2.810 178.923 176.117 -0.006 0.000 1.053 162 I CA 1.305 62.601 61.300 -0.005 0.000 1.313 162 I CB -0.669 37.329 38.000 -0.003 0.000 1.039 162 I HN 0.257 nan 8.210 nan 0.000 0.396 163 A N 0.581 123.399 122.820 -0.004 0.000 1.915 163 A HA -0.307 4.013 4.320 0.000 0.000 0.220 163 A C 2.179 179.760 177.584 -0.005 0.000 1.198 163 A CA 2.332 54.367 52.037 -0.004 0.000 0.647 163 A CB -0.910 18.089 19.000 -0.002 0.000 0.825 163 A HN 0.554 nan 8.150 nan 0.000 0.456 164 E N -0.663 119.534 120.200 -0.004 0.000 2.153 164 E HA -0.102 4.248 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 0.859 57.256 56.400 -0.005 0.000 0.811 164 E CB -0.275 29.423 29.700 -0.004 0.000 0.746 164 E HN 0.677 nan 8.360 nan 0.000 0.466 165 A N 1.258 124.073 122.820 -0.008 0.000 1.854 165 A HA -0.138 4.182 4.320 0.000 0.000 0.214 165 A C 2.175 179.752 177.584 -0.013 0.000 1.192 165 A CA 1.117 53.147 52.037 -0.011 0.000 0.611 165 A CB -0.400 18.592 19.000 -0.014 0.000 0.832 165 A HN 0.103 nan 8.150 nan 0.000 0.442 166 M N -0.831 118.761 119.600 -0.013 0.000 2.213 166 M HA -0.156 4.324 4.480 0.000 0.000 0.263 166 M C 1.381 177.675 176.300 -0.010 0.000 1.062 166 M CA 1.719 57.011 55.300 -0.013 0.000 1.105 166 M CB -0.580 32.013 32.600 -0.012 0.000 1.385 166 M HN 0.360 nan 8.290 nan 0.000 0.417 167 D N 0.319 120.714 120.400 -0.008 0.000 2.378 167 D HA -0.063 4.577 4.640 0.000 0.000 0.227 167 D C 1.792 178.088 176.300 -0.007 0.000 1.012 167 D CA 0.758 54.754 54.000 -0.006 0.000 0.905 167 D CB 0.304 41.101 40.800 -0.005 0.000 0.895 167 D HN 0.039 nan 8.370 nan 0.000 0.532 168 K N -0.681 119.714 120.400 -0.008 0.000 2.399 168 K HA 0.115 4.435 4.320 0.000 0.000 0.196 168 K C 0.868 177.463 176.600 -0.009 0.000 1.103 168 K CA 0.442 56.724 56.287 -0.008 0.000 0.986 168 K CB 1.536 34.031 32.500 -0.008 0.000 0.952 168 K HN 0.152 nan 8.250 nan 0.000 0.541 169 V N -3.017 116.891 119.914 -0.010 0.000 3.261 169 V HA 0.436 4.556 4.120 0.000 0.000 0.330 169 V C 0.263 176.350 176.094 -0.011 0.000 1.461 169 V CA -0.199 62.095 62.300 -0.011 0.000 1.127 169 V CB 0.089 31.903 31.823 -0.014 0.000 1.044 169 V HN 0.216 nan 8.190 nan 0.000 0.499 170 G N 2.548 111.342 108.800 -0.010 0.000 2.750 170 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 170 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 170 G C 0.269 175.162 174.900 -0.012 0.000 1.395 170 G CA 0.003 45.097 45.100 -0.010 0.000 0.918 170 G HN 0.786 nan 8.290 nan 0.000 0.594 171 K N 0.334 120.728 120.400 -0.011 0.000 2.585 171 K HA -0.027 4.293 4.320 0.000 0.000 0.194 171 K C 0.630 177.222 176.600 -0.015 0.000 1.037 171 K CA 1.401 57.681 56.287 -0.012 0.000 0.964 171 K CB 0.377 32.872 32.500 -0.009 0.000 0.787 171 K HN 0.520 nan 8.250 nan 0.000 0.488 172 E N 1.095 121.287 120.200 -0.014 0.000 2.624 172 E HA 0.125 4.475 4.350 0.000 0.000 0.210 172 E C 0.412 177.003 176.600 -0.017 0.000 0.997 172 E CA -0.098 56.294 56.400 -0.014 0.000 0.999 172 E CB 1.174 30.868 29.700 -0.009 0.000 1.040 172 E HN 0.413 nan 8.360 nan 0.000 0.469 173 G N 0.403 109.191 108.800 -0.020 0.000 2.613 173 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 173 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 173 G C -0.063 174.818 174.900 -0.031 0.000 1.312 173 G CA -0.433 44.654 45.100 -0.021 0.000 1.036 173 G HN -0.035 nan 8.290 nan 0.000 0.513 174 V N 0.025 119.921 119.914 -0.030 0.000 2.509 174 V HA 0.576 4.696 4.120 0.000 0.000 0.284 174 V C -0.105 175.964 176.094 -0.041 0.000 1.047 174 V CA -0.359 61.917 62.300 -0.040 0.000 0.952 174 V CB 0.920 32.721 31.823 -0.036 0.000 0.988 174 V HN 0.486 nan 8.190 nan 0.000 0.469 175 I N 3.082 123.620 120.570 -0.053 0.000 2.571 175 I HA 0.513 4.683 4.170 0.000 0.000 0.289 175 I C -0.397 175.689 176.117 -0.052 0.000 1.115 175 I CA -0.148 61.123 61.300 -0.049 0.000 1.045 175 I CB 2.480 40.450 38.000 -0.051 0.000 1.238 175 I HN 0.616 nan 8.210 nan 0.000 0.424 176 T N 4.570 119.102 114.554 -0.038 0.000 2.907 176 T HA 0.605 4.955 4.350 0.000 0.000 0.292 176 T C -0.503 174.185 174.700 -0.020 0.000 1.043 176 T CA -0.722 61.359 62.100 -0.032 0.000 1.003 176 T CB 2.503 71.353 68.868 -0.031 0.000 1.084 176 T HN 0.383 nan 8.240 nan 0.000 0.483 177 V N 0.067 119.973 119.914 -0.012 0.000 2.378 177 V HA 0.643 4.763 4.120 0.000 0.000 0.288 177 V C -0.194 175.899 176.094 -0.002 0.000 1.016 177 V CA -0.822 61.476 62.300 -0.005 0.000 0.840 177 V CB 1.028 32.853 31.823 0.004 0.000 0.994 177 V HN 0.865 nan 8.190 nan 0.000 0.431 178 E N 2.536 122.734 120.200 -0.004 0.000 2.961 178 E HA 0.427 4.777 4.350 0.000 0.000 0.254 178 E C -0.939 175.661 176.600 0.000 0.000 1.192 178 E CA -0.938 55.460 56.400 -0.003 0.000 1.069 178 E CB 0.823 30.519 29.700 -0.006 0.000 1.338 178 E HN 0.765 nan 8.360 nan 0.000 0.596 179 D N -0.109 120.291 120.400 -0.000 0.000 2.229 179 D HA 0.282 4.922 4.640 0.000 0.000 0.249 179 D C -0.133 176.167 176.300 -0.000 0.000 1.027 179 D CA -0.221 53.780 54.000 0.001 0.000 0.923 179 D CB 1.492 42.293 40.800 0.002 0.000 1.174 179 D HN 0.442 nan 8.370 nan 0.000 0.443 180 G N -0.890 107.910 108.800 0.001 0.000 2.572 180 G HA2 0.283 4.243 3.960 0.000 0.000 0.261 180 G HA3 0.283 4.243 3.960 0.000 0.000 0.261 180 G C 0.841 175.740 174.900 -0.001 0.000 1.197 180 G CA -0.293 44.807 45.100 -0.000 0.000 0.870 180 G HN 0.451 nan 8.290 nan 0.000 0.548 181 T N -2.832 111.722 114.554 -0.001 0.000 3.069 181 T HA 0.471 4.821 4.350 0.000 0.000 0.252 181 T C 0.969 175.669 174.700 -0.001 0.000 1.053 181 T CA 0.529 62.629 62.100 -0.002 0.000 0.964 181 T CB 0.366 69.232 68.868 -0.003 0.000 1.005 181 T HN 2.008 nan 8.240 nan 0.000 0.532 182 G N 2.004 110.803 108.800 -0.000 0.000 2.314 182 G HA2 0.310 4.270 3.960 0.000 0.000 0.286 182 G HA3 0.310 4.270 3.960 0.000 0.000 0.286 182 G C -0.578 174.322 174.900 -0.000 0.000 1.270 182 G CA -0.614 44.486 45.100 -0.000 0.000 1.277 182 G HN 0.621 nan 8.290 nan 0.000 0.635 183 L N -0.017 121.206 121.223 0.000 0.000 0.611 183 L HA -0.183 4.157 4.340 0.000 0.000 0.356 183 L C 0.472 177.342 176.870 -0.000 0.000 1.007 183 L CA 2.312 57.153 54.840 0.000 0.000 1.222 183 L CB -0.320 41.739 42.059 0.000 0.000 0.016 183 L HN 1.789 nan 8.230 nan 0.000 0.101 184 Q N 1.528 121.328 119.800 -0.000 0.000 2.667 184 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 184 Q C -0.605 175.395 176.000 -0.001 0.000 1.417 184 Q CA 1.028 56.830 55.803 -0.000 0.000 0.607 184 Q CB -0.588 28.150 28.738 -0.001 0.000 0.739 184 Q HN 0.593 nan 8.270 nan 0.000 0.315 185 D N 3.348 123.747 120.400 -0.001 0.000 2.455 185 D HA 0.034 4.674 4.640 0.000 0.000 0.241 185 D C 0.305 176.603 176.300 -0.002 0.000 1.138 185 D CA 0.769 54.769 54.000 -0.001 0.000 0.877 185 D CB 0.710 41.509 40.800 -0.001 0.000 1.187 185 D HN 0.309 nan 8.370 nan 0.000 0.451 186 E N 0.302 120.501 120.200 -0.003 0.000 2.221 186 E HA 0.595 4.945 4.350 0.000 0.000 0.268 186 E C -0.902 175.696 176.600 -0.005 0.000 0.933 186 E CA -0.990 55.407 56.400 -0.004 0.000 0.809 186 E CB 2.266 31.964 29.700 -0.004 0.000 1.190 186 E HN 0.124 nan 8.360 nan 0.000 0.406 187 L N 2.822 124.042 121.223 -0.005 0.000 2.543 187 L HA 0.412 4.752 4.340 0.000 0.000 0.265 187 L C -2.209 174.657 176.870 -0.007 0.000 0.945 187 L CA -0.275 54.562 54.840 -0.006 0.000 0.869 187 L CB 1.779 43.834 42.059 -0.006 0.000 1.294 187 L HN 0.593 nan 8.230 nan 0.000 0.405 188 D N 3.575 123.970 120.400 -0.008 0.000 2.623 188 D HA 0.426 5.066 4.640 0.000 0.000 0.241 188 D C -1.298 174.996 176.300 -0.009 0.000 1.241 188 D CA -0.420 53.576 54.000 -0.008 0.000 0.788 188 D CB 2.090 42.886 40.800 -0.007 0.000 1.413 188 D HN 0.301 nan 8.370 nan 0.000 0.429 189 V N 0.318 120.227 119.914 -0.008 0.000 2.427 189 V HA 0.570 4.690 4.120 0.000 0.000 0.286 189 V C 0.399 176.488 176.094 -0.008 0.000 1.034 189 V CA -0.626 61.669 62.300 -0.009 0.000 0.893 189 V CB 1.226 33.044 31.823 -0.008 0.000 0.982 189 V HN 0.596 nan 8.190 nan 0.000 0.452 190 V N 1.331 121.240 119.914 -0.009 0.000 2.962 190 V HA 0.647 4.767 4.120 0.000 0.000 0.313 190 V C -0.324 175.766 176.094 -0.007 0.000 1.099 190 V CA -1.031 61.264 62.300 -0.008 0.000 0.971 190 V CB 2.167 33.983 31.823 -0.010 0.000 1.028 190 V HN 0.706 nan 8.190 nan 0.000 0.430 191 E N 2.443 122.640 120.200 -0.004 0.000 2.341 191 E HA 0.467 4.817 4.350 0.000 0.000 0.256 191 E C 0.354 176.955 176.600 0.001 0.000 1.125 191 E CA 0.845 57.245 56.400 -0.000 0.000 0.939 191 E CB 0.772 30.473 29.700 0.001 0.000 0.991 191 E HN 1.100 nan 8.360 nan 0.000 0.458 192 G N 1.689 110.490 108.800 0.003 0.000 2.911 192 G HA2 0.749 4.709 3.960 0.000 0.000 0.299 192 G HA3 0.749 4.709 3.960 0.000 0.000 0.299 192 G C -0.923 173.987 174.900 0.016 0.000 1.283 192 G CA -0.549 44.554 45.100 0.005 0.000 0.805 192 G HN 0.417 nan 8.290 nan 0.000 0.548 193 M N -0.887 118.723 119.600 0.016 0.000 2.895 193 M HA 0.522 5.002 4.480 0.000 0.000 0.271 193 M C -2.474 173.829 176.300 0.004 0.000 1.174 193 M CA -0.622 54.702 55.300 0.040 0.000 0.816 193 M CB 2.354 35.014 32.600 0.099 0.000 1.647 193 M HN 0.641 nan 8.290 nan 0.000 0.506 194 Q N 2.734 122.546 119.800 0.019 0.000 2.280 194 Q HA 0.545 4.885 4.340 0.000 0.000 0.259 194 Q C -2.259 173.743 176.000 0.003 0.000 0.964 194 Q CA -0.521 55.222 55.803 -0.100 0.000 0.844 194 Q CB 1.865 30.543 28.738 -0.099 0.000 1.334 194 Q HN 0.585 nan 8.270 nan 0.000 0.423 195 F N -0.019 119.923 119.950 -0.012 0.000 2.579 195 F HA 0.548 5.075 4.527 -0.000 0.000 0.324 195 F C 0.104 175.898 175.800 -0.010 0.000 1.058 195 F CA -1.137 56.858 58.000 -0.008 0.000 0.944 195 F CB 0.977 39.975 39.000 -0.003 0.000 1.245 195 F HN 0.286 nan 8.300 nan 0.000 0.477 196 D N 2.440 122.970 120.400 0.217 0.000 2.982 196 D HA 0.093 4.733 4.640 0.000 0.000 0.238 196 D C -0.169 176.212 176.300 0.135 0.000 1.168 196 D CA 0.347 54.414 54.000 0.113 0.000 0.947 196 D CB -0.053 40.799 40.800 0.088 0.000 1.147 196 D HN 0.243 nan 8.370 nan 0.000 0.450 197 R N -0.040 120.563 120.500 0.172 0.000 2.686 197 R HA 0.598 4.938 4.340 0.000 0.000 0.286 197 R C 0.362 176.670 176.300 0.013 0.000 0.969 197 R CA -0.722 55.473 56.100 0.158 0.000 0.898 197 R CB 2.187 32.700 30.300 0.356 0.000 1.183 197 R HN 0.103 nan 8.270 nan 0.000 0.456 198 G N 0.849 109.625 108.800 -0.041 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 -0.757 174.101 174.900 -0.069 0.000 1.259 198 G CA -0.570 44.420 45.100 -0.184 0.000 1.019 198 G HN 0.433 nan 8.290 nan 0.000 0.496 199 Y N -0.824 119.498 120.300 0.037 0.000 2.652 199 Y HA 0.269 4.819 4.550 0.000 0.000 0.344 199 Y C 1.351 177.316 175.900 0.108 0.000 1.254 199 Y CA -1.019 57.115 58.100 0.057 0.000 1.480 199 Y CB 0.188 38.720 38.460 0.120 0.000 1.345 199 Y HN 0.214 nan 8.280 nan 0.000 0.617 200 L N 1.252 122.720 121.223 0.410 0.000 2.240 200 L HA 0.052 4.392 4.340 0.000 0.000 0.211 200 L C 0.524 177.605 176.870 0.351 0.000 1.106 200 L CA 1.182 56.226 54.840 0.339 0.000 0.793 200 L CB -0.458 41.770 42.059 0.282 0.000 0.927 200 L HN 0.839 nan 8.230 nan 0.000 0.446 201 S N -3.109 112.824 115.700 0.388 0.000 2.537 201 S HA 0.487 4.957 4.470 0.000 0.000 0.271 201 S C -2.751 171.698 174.600 -0.251 0.000 1.148 201 S CA -1.207 57.039 58.200 0.078 0.000 0.868 201 S CB 2.057 65.281 63.200 0.041 0.000 1.115 201 S HN -0.285 nan 8.310 nan 0.000 0.461 202 P HA 0.207 nan 4.420 nan 0.000 0.317 202 P C 0.255 177.239 177.300 -0.527 0.000 1.427 202 P CA 0.555 63.173 63.100 -0.804 0.000 0.820 202 P CB -0.156 31.075 31.700 -0.782 0.000 1.894 203 Y N -4.567 115.557 120.300 -0.293 0.000 2.843 203 Y HA -0.313 4.237 4.550 -0.000 0.000 0.492 203 Y C 1.959 177.735 175.900 -0.206 0.000 1.055 203 Y CA 1.478 59.419 58.100 -0.265 0.000 2.997 203 Y CB -3.172 35.077 38.460 -0.352 0.000 0.837 203 Y HN 0.082 nan 8.280 nan 0.000 0.553 204 F N 0.477 120.436 119.950 0.015 0.000 2.236 204 F HA -0.124 4.403 4.527 0.000 0.000 0.302 204 F C 1.500 177.300 175.800 -0.000 0.000 1.073 204 F CA 0.976 58.983 58.000 0.012 0.000 1.336 204 F CB -0.753 38.250 39.000 0.004 0.000 1.040 204 F HN -0.010 nan 8.300 nan 0.000 0.507 205 I N 2.479 123.118 120.570 0.116 0.000 2.943 205 I HA -0.222 3.948 4.170 0.000 0.000 0.296 205 I C 0.754 176.917 176.117 0.076 0.000 1.220 205 I CA 0.528 61.869 61.300 0.068 0.000 1.409 205 I CB -0.120 37.869 38.000 -0.017 0.000 1.374 205 I HN 0.235 nan 8.210 nan 0.000 0.545 206 N N 4.831 123.580 118.700 0.081 0.000 2.184 206 N HA 0.072 4.812 4.740 0.000 0.000 0.206 206 N C -0.029 175.511 175.510 0.050 0.000 1.151 206 N CA -0.140 52.949 53.050 0.065 0.000 0.878 206 N CB 0.482 39.010 38.487 0.068 0.000 1.014 206 N HN 0.485 nan 8.380 nan 0.000 0.512 207 K N 1.143 121.573 120.400 0.051 0.000 2.842 207 K HA 0.246 4.566 4.320 0.000 0.000 0.176 207 K C -2.158 174.466 176.600 0.040 0.000 1.080 207 K CA -1.559 54.754 56.287 0.042 0.000 0.954 207 K CB 1.903 34.428 32.500 0.041 0.000 1.203 207 K HN -0.002 nan 8.250 nan 0.000 0.611 208 P HA -0.171 nan 4.420 nan 0.000 0.234 208 P C 0.201 177.514 177.300 0.023 0.000 1.162 208 P CA 1.080 64.195 63.100 0.025 0.000 0.759 208 P CB 0.507 32.219 31.700 0.020 0.000 0.813 209 E N -0.136 120.079 120.200 0.024 0.000 2.016 209 E HA -0.075 4.275 4.350 0.000 0.000 0.190 209 E C 2.060 178.672 176.600 0.020 0.000 0.985 209 E CA 1.696 58.107 56.400 0.019 0.000 0.802 209 E CB -0.927 28.784 29.700 0.019 0.000 0.762 209 E HN 0.196 nan 8.360 nan 0.000 0.448 210 T N -1.278 113.293 114.554 0.029 0.000 2.942 210 T HA 0.112 4.462 4.350 0.000 0.000 0.265 210 T C 1.350 176.076 174.700 0.044 0.000 1.062 210 T CA 0.906 63.025 62.100 0.033 0.000 1.139 210 T CB 0.016 68.910 68.868 0.042 0.000 0.883 210 T HN 0.420 nan 8.240 nan 0.000 0.468 211 G N 1.077 109.911 108.800 0.056 0.000 2.130 211 G HA2 0.109 4.069 3.960 0.000 0.000 0.216 211 G HA3 0.109 4.069 3.960 0.000 0.000 0.216 211 G C 0.034 175.023 174.900 0.149 0.000 0.999 211 G CA -0.056 45.093 45.100 0.082 0.000 0.686 211 G HN 0.907 nan 8.290 nan 0.000 0.515 212 A N -1.535 121.361 122.820 0.127 0.000 2.486 212 A HA 0.989 5.309 4.320 0.000 0.000 0.277 212 A C -0.272 177.393 177.584 0.136 0.000 1.282 212 A CA -0.139 51.999 52.037 0.169 0.000 0.784 212 A CB 1.629 20.695 19.000 0.110 0.000 1.350 212 A HN 1.250 nan 8.150 nan 0.000 0.454 213 V N 0.236 120.233 119.914 0.139 0.000 2.769 213 V HA 0.667 4.787 4.120 0.000 0.000 0.312 213 V C -0.302 175.830 176.094 0.062 0.000 1.058 213 V CA -0.423 61.941 62.300 0.107 0.000 0.952 213 V CB 1.625 33.524 31.823 0.126 0.000 1.019 213 V HN 0.909 nan 8.190 nan 0.000 0.445 214 E N 2.804 123.034 120.200 0.050 0.000 2.278 214 E HA 0.615 4.965 4.350 0.000 0.000 0.272 214 E C -2.019 174.596 176.600 0.024 0.000 0.890 214 E CA -0.540 55.876 56.400 0.028 0.000 0.770 214 E CB 1.692 31.407 29.700 0.025 0.000 1.212 214 E HN 0.625 nan 8.360 nan 0.000 0.415 215 L N 3.415 124.644 121.223 0.010 0.000 2.381 215 L HA 0.520 4.860 4.340 0.000 0.000 0.274 215 L C -0.426 176.438 176.870 -0.011 0.000 0.988 215 L CA -0.874 53.970 54.840 0.007 0.000 0.824 215 L CB 1.996 44.060 42.059 0.008 0.000 1.263 215 L HN 0.476 nan 8.230 nan 0.000 0.410 216 E N 1.504 121.695 120.200 -0.015 0.000 2.156 216 E HA 0.299 4.649 4.350 0.000 0.000 0.279 216 E C -0.150 176.415 176.600 -0.058 0.000 0.965 216 E CA -0.533 55.849 56.400 -0.031 0.000 0.789 216 E CB 1.556 31.243 29.700 -0.021 0.000 1.098 216 E HN 0.635 nan 8.360 nan 0.000 0.397 217 S N 1.723 117.375 115.700 -0.081 0.000 3.614 217 S HA -0.124 4.346 4.470 0.000 0.000 0.360 217 S C -2.029 172.440 174.600 -0.218 0.000 1.023 217 S CA 0.413 58.529 58.200 -0.140 0.000 1.114 217 S CB -1.346 61.775 63.200 -0.131 0.000 0.907 217 S HN 0.516 nan 8.310 nan 0.000 0.470 218 P HA 0.549 nan 4.420 nan 0.000 0.279 218 P C -0.114 177.057 177.300 -0.215 0.000 1.276 218 P CA -0.602 62.410 63.100 -0.146 0.000 0.801 218 P CB 0.541 32.224 31.700 -0.029 0.000 1.127 219 F N -0.546 119.411 119.950 0.011 0.000 2.432 219 F HA 0.479 5.006 4.527 -0.000 0.000 0.329 219 F C 0.738 176.545 175.800 0.012 0.000 1.076 219 F CA -0.453 57.554 58.000 0.012 0.000 1.018 219 F CB 0.905 39.912 39.000 0.012 0.000 1.201 219 F HN 0.045 nan 8.300 nan 0.000 0.489 220 I N 3.106 123.819 120.570 0.239 0.000 2.569 220 I HA 0.385 4.555 4.170 0.000 0.000 0.296 220 I C -1.430 174.750 176.117 0.105 0.000 1.028 220 I CA -1.114 60.266 61.300 0.134 0.000 1.082 220 I CB 2.085 40.145 38.000 0.100 0.000 1.264 220 I HN 0.233 nan 8.210 nan 0.000 0.429 221 L N 6.912 128.177 121.223 0.070 0.000 2.280 221 L HA 0.523 4.863 4.340 0.000 0.000 0.287 221 L C -1.085 175.804 176.870 0.032 0.000 1.023 221 L CA -0.181 54.684 54.840 0.043 0.000 0.819 221 L CB 0.958 43.036 42.059 0.031 0.000 1.212 221 L HN 0.474 nan 8.230 nan 0.000 0.420 222 L N 6.161 127.398 121.223 0.023 0.000 2.301 222 L HA 0.795 5.135 4.340 0.000 0.000 0.278 222 L C -0.271 176.601 176.870 0.003 0.000 1.022 222 L CA -0.424 54.422 54.840 0.010 0.000 0.854 222 L CB 1.165 43.230 42.059 0.009 0.000 1.226 222 L HN 0.780 nan 8.230 nan 0.000 0.429 223 A N 1.848 124.669 122.820 0.001 0.000 2.381 223 A HA 0.445 4.765 4.320 0.000 0.000 0.299 223 A C -1.067 176.516 177.584 -0.002 0.000 1.049 223 A CA -0.586 51.452 52.037 0.001 0.000 0.715 223 A CB 1.467 20.470 19.000 0.005 0.000 1.222 223 A HN 0.640 nan 8.150 nan 0.000 0.428 224 D N 2.517 122.915 120.400 -0.004 0.000 2.422 224 D HA 0.489 5.129 4.640 0.000 0.000 0.227 224 D C -0.053 176.250 176.300 0.003 0.000 1.190 224 D CA 0.407 54.404 54.000 -0.004 0.000 0.905 224 D CB -0.277 40.518 40.800 -0.008 0.000 1.034 224 D HN 0.704 nan 8.370 nan 0.000 0.507 225 K N 0.734 121.139 120.400 0.008 0.000 3.663 225 K HA 0.131 4.451 4.320 0.000 0.000 0.413 225 K C -1.411 175.200 176.600 0.018 0.000 1.089 225 K CA -1.133 55.162 56.287 0.013 0.000 0.860 225 K CB 0.244 32.751 32.500 0.011 0.000 1.492 225 K HN 0.026 nan 8.250 nan 0.000 0.517 226 K N 0.864 121.276 120.400 0.021 0.000 2.118 226 K HA 0.514 4.834 4.320 0.000 0.000 0.267 226 K C -0.510 176.105 176.600 0.025 0.000 0.991 226 K CA -0.632 55.670 56.287 0.025 0.000 0.916 226 K CB 0.899 33.414 32.500 0.026 0.000 1.041 226 K HN 0.377 nan 8.250 nan 0.000 0.455 227 I N 1.696 122.285 120.570 0.031 0.000 2.439 227 I HA 0.100 4.270 4.170 0.000 0.000 0.283 227 I C 0.163 176.301 176.117 0.035 0.000 1.023 227 I CA -0.107 61.212 61.300 0.031 0.000 1.100 227 I CB 1.903 39.923 38.000 0.034 0.000 1.238 227 I HN 0.626 nan 8.210 nan 0.000 0.445 228 S N 2.831 118.549 115.700 0.030 0.000 2.807 228 S HA 0.172 4.642 4.470 0.000 0.000 0.247 228 S C 0.722 175.338 174.600 0.026 0.000 1.078 228 S CA -0.125 58.093 58.200 0.030 0.000 0.867 228 S CB 0.283 63.499 63.200 0.025 0.000 0.797 228 S HN 0.574 nan 8.310 nan 0.000 0.515 229 N N 2.905 121.618 118.700 0.022 0.000 2.399 229 N HA 0.185 4.925 4.740 0.000 0.000 0.259 229 N C 0.676 176.198 175.510 0.019 0.000 1.160 229 N CA 0.023 53.084 53.050 0.018 0.000 0.946 229 N CB 0.849 39.345 38.487 0.014 0.000 1.156 229 N HN 0.335 nan 8.380 nan 0.000 0.489 230 I N 3.244 123.826 120.570 0.021 0.000 2.423 230 I HA -0.294 3.876 4.170 0.000 0.000 0.254 230 I C 1.902 178.029 176.117 0.016 0.000 1.151 230 I CA 1.176 62.489 61.300 0.022 0.000 1.421 230 I CB 0.204 38.218 38.000 0.022 0.000 1.079 230 I HN 0.429 nan 8.210 nan 0.000 0.431 231 R N 0.828 121.336 120.500 0.013 0.000 2.119 231 R HA -0.242 4.098 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 2.163 58.268 56.100 0.009 0.000 0.962 231 R CB -0.478 29.826 30.300 0.007 0.000 0.863 231 R HN 0.573 nan 8.270 nan 0.000 0.442 232 E N -0.184 120.022 120.200 0.009 0.000 2.265 232 E HA -0.171 4.179 4.350 0.000 0.000 0.196 232 E C 1.910 178.513 176.600 0.005 0.000 0.996 232 E CA 0.859 57.263 56.400 0.006 0.000 0.832 232 E CB 0.027 29.732 29.700 0.009 0.000 0.756 232 E HN 0.272 nan 8.360 nan 0.000 0.491 233 M N 0.204 119.809 119.600 0.009 0.000 2.115 233 M HA -0.049 4.431 4.480 0.000 0.000 0.261 233 M C 2.404 178.705 176.300 0.001 0.000 1.079 233 M CA 1.086 56.391 55.300 0.008 0.000 1.143 233 M CB -1.044 31.567 32.600 0.018 0.000 1.332 233 M HN 0.139 nan 8.290 nan 0.000 0.421 234 L N 0.630 121.854 121.223 0.003 0.000 2.143 234 L HA -0.283 4.057 4.340 0.000 0.000 0.231 234 L C -0.437 176.428 176.870 -0.010 0.000 1.106 234 L CA 2.073 56.912 54.840 -0.001 0.000 0.827 234 L CB -2.865 39.195 42.059 0.000 0.000 0.915 234 L HN 0.219 nan 8.230 nan 0.000 0.448 235 P HA -0.110 nan 4.420 nan 0.000 0.226 235 P C 1.371 178.652 177.300 -0.032 0.000 1.146 235 P CA 1.371 64.459 63.100 -0.019 0.000 0.773 235 P CB 0.205 31.895 31.700 -0.016 0.000 0.772 236 V N -1.356 118.538 119.914 -0.033 0.000 3.371 236 V HA 0.071 4.191 4.120 0.000 0.000 0.246 236 V C 2.443 178.506 176.094 -0.050 0.000 1.303 236 V CA 0.230 62.498 62.300 -0.053 0.000 1.156 236 V CB -0.485 31.309 31.823 -0.049 0.000 0.929 236 V HN -0.042 nan 8.190 nan 0.000 0.459 237 L N 0.270 121.479 121.223 -0.023 0.000 2.456 237 L HA -0.066 4.274 4.340 0.000 0.000 0.224 237 L C 2.230 179.094 176.870 -0.010 0.000 1.148 237 L CA 1.467 56.303 54.840 -0.008 0.000 0.825 237 L CB -0.176 41.889 42.059 0.010 0.000 0.937 237 L HN 0.466 nan 8.230 nan 0.000 0.450 238 E N -0.454 119.735 120.200 -0.020 0.000 2.251 238 E HA 0.037 4.387 4.350 0.000 0.000 0.194 238 E C 2.130 178.711 176.600 -0.031 0.000 0.964 238 E CA 0.625 57.015 56.400 -0.017 0.000 0.868 238 E CB 0.136 29.828 29.700 -0.013 0.000 0.828 238 E HN 0.388 nan 8.360 nan 0.000 0.481 239 A N 0.969 123.755 122.820 -0.057 0.000 2.168 239 A HA -0.021 4.299 4.320 0.000 0.000 0.215 239 A C 1.991 179.501 177.584 -0.122 0.000 1.152 239 A CA 0.657 52.643 52.037 -0.085 0.000 0.716 239 A CB 0.085 19.019 19.000 -0.109 0.000 0.794 239 A HN 0.078 nan 8.150 nan 0.000 0.465 240 V N -1.273 118.581 119.914 -0.101 0.000 3.621 240 V HA 0.139 4.259 4.120 0.000 0.000 0.285 240 V C 2.333 178.437 176.094 0.017 0.000 1.346 240 V CA 0.835 63.085 62.300 -0.082 0.000 1.104 240 V CB 0.035 31.813 31.823 -0.075 0.000 0.913 240 V HN 0.532 nan 8.190 nan 0.000 0.432 241 A N -0.270 122.556 122.820 0.009 0.000 1.975 241 A HA 0.076 4.396 4.320 0.000 0.000 0.215 241 A C 1.443 179.049 177.584 0.036 0.000 1.170 241 A CA 0.723 52.777 52.037 0.028 0.000 0.656 241 A CB 0.017 19.027 19.000 0.017 0.000 0.821 241 A HN 0.454 nan 8.150 nan 0.000 0.449 242 K N -2.145 118.270 120.400 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 0.306 56.614 56.287 0.034 0.000 0.899 242 K CB 0.323 32.832 32.500 0.015 0.000 1.085 242 K HN 0.602 nan 8.250 nan 0.000 0.498 243 A N 0.318 123.186 122.820 0.081 0.000 4.115 243 A HA -0.240 4.080 4.320 0.000 0.000 0.268 243 A C 1.204 178.862 177.584 0.124 0.000 0.917 243 A CA 1.801 53.914 52.037 0.127 0.000 1.090 243 A CB -2.440 16.698 19.000 0.229 0.000 1.067 243 A HN 1.394 nan 8.150 nan 0.000 0.828 244 G N -1.240 107.622 108.800 0.104 0.000 2.321 244 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 244 G HA3 -0.313 3.647 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 1.516 46.667 45.100 0.085 0.000 0.855 244 G HN 1.169 nan 8.290 nan 0.000 0.507 245 K N 0.731 121.226 120.400 0.158 0.000 2.207 245 K HA 0.517 4.837 4.320 0.000 0.000 0.255 245 K C -2.014 174.691 176.600 0.175 0.000 0.941 245 K CA -1.995 54.369 56.287 0.128 0.000 0.825 245 K CB 2.360 34.888 32.500 0.048 0.000 1.119 245 K HN 0.069 nan 8.250 nan 0.000 0.430 246 P HA 0.120 nan 4.420 nan 0.000 0.274 246 P C -1.123 176.270 177.300 0.156 0.000 1.260 246 P CA -0.526 62.640 63.100 0.111 0.000 0.793 246 P CB 0.648 32.389 31.700 0.068 0.000 1.048 247 L N 0.311 121.609 121.223 0.125 0.000 2.401 247 L HA 0.567 4.907 4.340 0.000 0.000 0.266 247 L C -1.421 175.489 176.870 0.067 0.000 0.991 247 L CA -1.043 53.876 54.840 0.132 0.000 0.818 247 L CB 1.691 43.822 42.059 0.119 0.000 1.321 247 L HN 0.176 nan 8.230 nan 0.000 0.413 248 L N 5.102 126.365 121.223 0.066 0.000 2.322 248 L HA 0.664 5.004 4.340 0.000 0.000 0.281 248 L C -1.220 175.667 176.870 0.028 0.000 1.014 248 L CA -0.233 54.620 54.840 0.022 0.000 0.815 248 L CB 1.446 43.526 42.059 0.034 0.000 1.247 248 L HN 0.429 nan 8.230 nan 0.000 0.421 249 I N 6.792 127.360 120.570 -0.004 0.000 2.362 249 I HA 0.382 4.552 4.170 0.000 0.000 0.289 249 I C -0.392 175.740 176.117 0.025 0.000 0.994 249 I CA -0.287 61.020 61.300 0.012 0.000 1.158 249 I CB 1.225 39.228 38.000 0.005 0.000 1.315 249 I HN 0.533 nan 8.210 nan 0.000 0.451 250 I N 5.718 126.308 120.570 0.034 0.000 2.439 250 I HA 0.681 4.851 4.170 0.000 0.000 0.283 250 I C -0.034 176.088 176.117 0.009 0.000 1.023 250 I CA -0.243 61.075 61.300 0.030 0.000 1.100 250 I CB 1.788 39.807 38.000 0.031 0.000 1.238 250 I HN 0.709 nan 8.210 nan 0.000 0.445 251 A N 4.326 127.152 122.820 0.010 0.000 2.588 251 A HA 0.423 4.743 4.320 0.000 0.000 0.290 251 A C 0.612 178.202 177.584 0.010 0.000 1.136 251 A CA -0.541 51.501 52.037 0.007 0.000 0.681 251 A CB 1.395 20.405 19.000 0.017 0.000 1.282 251 A HN 0.713 nan 8.150 nan 0.000 0.421 252 E N -0.579 119.629 120.200 0.012 0.000 2.147 252 E HA -0.151 4.199 4.350 0.000 0.000 0.199 252 E C 0.113 176.732 176.600 0.031 0.000 1.005 252 E CA 2.117 58.529 56.400 0.020 0.000 0.810 252 E CB 0.073 29.787 29.700 0.023 0.000 0.736 252 E HN 0.638 nan 8.360 nan 0.000 0.460 253 D N -3.101 117.320 120.400 0.034 0.000 2.940 253 D HA 0.107 4.747 4.640 0.000 0.000 0.304 253 D C -2.079 174.250 176.300 0.049 0.000 1.255 253 D CA -0.366 53.661 54.000 0.045 0.000 0.734 253 D CB 0.997 41.824 40.800 0.044 0.000 1.261 253 D HN -0.135 nan 8.370 nan 0.000 0.436 254 V N 1.530 121.481 119.914 0.062 0.000 2.567 254 V HA 0.429 4.549 4.120 0.000 0.000 0.298 254 V C -0.543 175.593 176.094 0.071 0.000 1.047 254 V CA -0.683 61.657 62.300 0.068 0.000 0.880 254 V CB 1.592 33.466 31.823 0.086 0.000 1.009 254 V HN 0.443 nan 8.190 nan 0.000 0.429 255 E N 2.399 122.633 120.200 0.057 0.000 2.250 255 E HA 0.466 4.816 4.350 0.000 0.000 0.269 255 E C 1.419 178.050 176.600 0.051 0.000 1.018 255 E CA -0.146 56.285 56.400 0.052 0.000 0.873 255 E CB 1.637 31.361 29.700 0.040 0.000 1.134 255 E HN 0.773 nan 8.360 nan 0.000 0.403 256 G N 1.637 110.465 108.800 0.047 0.000 3.437 256 G HA2 -0.420 3.540 3.960 0.000 0.000 0.238 256 G HA3 -0.420 3.540 3.960 0.000 0.000 0.238 256 G C 1.218 176.140 174.900 0.035 0.000 1.054 256 G CA 1.668 46.792 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 0.136 4.486 4.350 0.000 0.000 0.196 257 E C 2.937 179.558 176.600 0.035 0.000 0.974 257 E CA 0.948 57.365 56.400 0.029 0.000 0.853 257 E CB -0.860 28.855 29.700 0.025 0.000 0.808 257 E HN 0.330 nan 8.360 nan 0.000 0.492 258 A N 1.003 123.848 122.820 0.041 0.000 2.234 258 A HA -0.145 4.175 4.320 0.000 0.000 0.216 258 A C 2.069 179.697 177.584 0.072 0.000 1.167 258 A CA 1.146 53.213 52.037 0.050 0.000 0.698 258 A CB -0.467 18.562 19.000 0.048 0.000 0.779 258 A HN 0.327 nan 8.150 nan 0.000 0.475 259 L N -0.626 120.643 121.223 0.077 0.000 2.062 259 L HA 0.213 4.553 4.340 0.000 0.000 0.202 259 L C 2.507 179.424 176.870 0.078 0.000 1.079 259 L CA 2.104 57.008 54.840 0.108 0.000 0.755 259 L CB -1.001 41.121 42.059 0.105 0.000 0.913 259 L HN 0.223 nan 8.230 nan 0.000 0.445 260 A N -1.664 121.183 122.820 0.044 0.000 2.225 260 A HA -0.126 4.194 4.320 0.000 0.000 0.215 260 A C 2.052 179.634 177.584 -0.004 0.000 1.164 260 A CA 1.866 53.908 52.037 0.009 0.000 0.710 260 A CB -1.059 17.944 19.000 0.006 0.000 0.780 260 A HN 0.595 nan 8.150 nan 0.000 0.473 261 T N -0.091 114.475 114.554 0.020 0.000 2.814 261 T HA 0.054 4.404 4.350 0.000 0.000 0.254 261 T C 1.755 176.471 174.700 0.026 0.000 1.037 261 T CA 1.168 63.279 62.100 0.018 0.000 1.143 261 T CB -0.240 68.646 68.868 0.030 0.000 0.866 261 T HN 0.411 nan 8.240 nan 0.000 0.431 262 L N 1.106 122.370 121.223 0.068 0.000 2.156 262 L HA 0.002 4.342 4.340 0.000 0.000 0.208 262 L C 2.528 179.432 176.870 0.056 0.000 1.095 262 L CA 0.592 55.500 54.840 0.114 0.000 0.770 262 L CB -0.715 41.477 42.059 0.222 0.000 0.914 262 L HN 0.114 nan 8.230 nan 0.000 0.439 263 V N -0.438 119.451 119.914 -0.042 0.000 2.688 263 V HA -0.208 3.912 4.120 0.000 0.000 0.256 263 V C 2.141 178.110 176.094 -0.208 0.000 1.084 263 V CA 1.301 63.452 62.300 -0.247 0.000 1.103 263 V CB -0.163 31.534 31.823 -0.209 0.000 0.688 263 V HN 0.267 nan 8.190 nan 0.000 0.480 264 V N -0.982 118.861 119.914 -0.117 0.000 2.922 264 V HA -0.015 4.105 4.120 0.000 0.000 0.242 264 V C 1.913 177.970 176.094 -0.061 0.000 1.094 264 V CA 1.114 63.347 62.300 -0.112 0.000 1.106 264 V CB -0.485 31.283 31.823 -0.091 0.000 0.799 264 V HN 0.499 nan 8.190 nan 0.000 0.474 265 N N 0.980 119.667 118.700 -0.021 0.000 2.084 265 N HA -0.169 4.571 4.740 0.000 0.000 0.190 265 N C 1.780 177.300 175.510 0.016 0.000 1.030 265 N CA 1.902 54.954 53.050 0.004 0.000 0.849 265 N CB -0.046 38.457 38.487 0.026 0.000 1.012 265 N HN 0.589 nan 8.380 nan 0.000 0.423 266 T N -1.660 112.918 114.554 0.040 0.000 3.194 266 T HA 0.070 4.420 4.350 0.000 0.000 0.251 266 T C 1.413 176.128 174.700 0.026 0.000 1.132 266 T CA 0.129 62.266 62.100 0.062 0.000 1.028 266 T CB 0.106 69.058 68.868 0.140 0.000 0.976 266 T HN 0.031 nan 8.240 nan 0.000 0.535 267 M N 0.689 120.275 119.600 -0.023 0.000 2.357 267 M HA 0.388 4.868 4.480 0.000 0.000 0.266 267 M C 2.157 178.433 176.300 -0.039 0.000 1.095 267 M CA 1.060 56.325 55.300 -0.059 0.000 1.156 267 M CB 0.104 32.625 32.600 -0.131 0.000 1.365 267 M HN 0.061 nan 8.290 nan 0.000 0.447 268 R N -0.538 119.945 120.500 -0.029 0.000 2.297 268 R HA 0.292 4.632 4.340 0.000 0.000 0.197 268 R C 0.875 177.173 176.300 -0.004 0.000 0.943 268 R CA 0.710 56.798 56.100 -0.020 0.000 1.038 268 R CB 0.082 30.370 30.300 -0.020 0.000 0.957 268 R HN 0.601 nan 8.270 nan 0.000 0.484 269 G N 1.126 109.930 108.800 0.007 0.000 2.148 269 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 269 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 269 G C 0.116 175.029 174.900 0.023 0.000 0.993 269 G CA -0.534 44.577 45.100 0.018 0.000 0.661 269 G HN 0.209 nan 8.290 nan 0.000 0.518 270 I N 1.908 122.491 120.570 0.022 0.000 2.256 270 I HA 0.384 4.554 4.170 0.000 0.000 0.294 270 I C 0.824 176.964 176.117 0.039 0.000 1.127 270 I CA -0.778 60.537 61.300 0.025 0.000 1.247 270 I CB 0.633 38.644 38.000 0.017 0.000 1.460 270 I HN 0.097 nan 8.210 nan 0.000 0.511 271 V N 4.698 124.639 119.914 0.046 0.000 3.814 271 V HA -0.242 3.878 4.120 0.000 0.000 0.480 271 V C 0.188 176.328 176.094 0.076 0.000 0.682 271 V CA 0.433 62.769 62.300 0.060 0.000 1.959 271 V CB -1.499 30.357 31.823 0.056 0.000 2.372 271 V HN 0.757 nan 8.190 nan 0.000 0.501 272 K N 3.982 124.432 120.400 0.082 0.000 2.368 272 K HA 0.691 5.011 4.320 0.000 0.000 0.282 272 K C -0.170 176.499 176.600 0.115 0.000 1.035 272 K CA -0.120 56.230 56.287 0.105 0.000 0.973 272 K CB 1.333 33.889 32.500 0.094 0.000 0.957 272 K HN 0.529 nan 8.250 nan 0.000 0.474 273 V N 0.634 120.641 119.914 0.155 0.000 3.159 273 V HA 0.869 4.989 4.120 0.000 0.000 0.308 273 V C -1.145 174.978 176.094 0.048 0.000 1.190 273 V CA -1.059 61.306 62.300 0.108 0.000 1.037 273 V CB 2.241 34.131 31.823 0.112 0.000 1.060 273 V HN 0.823 nan 8.190 nan 0.000 0.437 274 A N 1.304 123.991 122.820 -0.221 0.000 2.594 274 A HA 1.039 5.359 4.320 0.000 0.000 0.295 274 A C -0.917 176.363 177.584 -0.507 0.000 1.071 274 A CA -0.048 51.489 52.037 -0.833 0.000 0.685 274 A CB 1.957 20.590 19.000 -0.611 0.000 1.285 274 A HN 1.964 nan 8.150 nan 0.000 0.405 275 A N 0.135 122.596 122.820 -0.599 0.000 2.498 275 A HA 0.933 5.253 4.320 0.000 0.000 0.298 275 A C -0.676 176.859 177.584 -0.083 0.000 1.075 275 A CA -0.092 51.830 52.037 -0.192 0.000 0.714 275 A CB 1.576 20.541 19.000 -0.058 0.000 1.299 275 A HN 2.371 nan 8.150 nan 0.000 0.407 276 V N -1.377 118.548 119.914 0.018 0.000 2.969 276 V HA 0.553 4.673 4.120 0.000 0.000 0.304 276 V C -0.609 175.541 176.094 0.094 0.000 1.192 276 V CA -1.328 61.023 62.300 0.084 0.000 0.962 276 V CB 1.301 33.202 31.823 0.130 0.000 1.045 276 V HN 0.914 nan 8.190 nan 0.000 0.428 277 K N 2.252 122.707 120.400 0.092 0.000 2.518 277 K HA 0.500 4.820 4.320 0.000 0.000 0.276 277 K C 0.804 177.422 176.600 0.031 0.000 0.974 277 K CA 0.533 56.858 56.287 0.063 0.000 0.986 277 K CB 0.730 33.268 32.500 0.064 0.000 0.901 277 K HN 1.155 nan 8.250 nan 0.000 0.497 278 A N 4.183 126.989 122.820 -0.023 0.000 2.364 278 A HA 0.181 4.501 4.320 0.000 0.000 0.258 278 A C -2.023 175.460 177.584 -0.169 0.000 1.131 278 A CA -0.758 51.203 52.037 -0.127 0.000 0.800 278 A CB -0.488 18.457 19.000 -0.091 0.000 1.086 278 A HN 0.547 nan 8.150 nan 0.000 0.508 279 P HA 0.402 nan 4.420 nan 0.000 0.284 279 P C 0.699 177.963 177.300 -0.060 0.000 1.253 279 P CA 1.113 64.072 63.100 -0.236 0.000 0.800 279 P CB 0.863 32.319 31.700 -0.407 0.000 0.961 280 G N 2.853 111.679 108.800 0.043 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 -0.510 174.551 174.900 0.268 0.000 1.277 280 G CA 0.735 45.930 45.100 0.158 0.000 0.959 280 G HN 0.773 nan 8.290 nan 0.000 0.554 281 F N -3.410 116.538 119.950 -0.002 0.000 2.831 281 F HA 0.726 5.253 4.527 0.000 0.000 0.318 281 F C 0.925 176.731 175.800 0.010 0.000 1.174 281 F CA 0.388 58.390 58.000 0.003 0.000 0.918 281 F CB 0.709 39.717 39.000 0.013 0.000 1.364 281 F HN 2.451 nan 8.300 nan 0.000 0.475 282 G N 0.991 109.795 108.800 0.006 0.000 2.527 282 G HA2 -0.256 3.704 3.960 0.000 0.000 0.268 282 G HA3 -0.256 3.704 3.960 0.000 0.000 0.268 282 G C 0.160 175.001 174.900 -0.098 0.000 1.175 282 G CA 0.503 45.542 45.100 -0.102 0.000 0.962 282 G HN 0.911 nan 8.290 nan 0.000 0.560 283 D N 0.973 121.298 120.400 -0.125 0.000 2.249 283 D HA -0.013 4.627 4.640 0.000 0.000 0.205 283 D C 2.535 178.776 176.300 -0.099 0.000 0.962 283 D CA 1.187 55.137 54.000 -0.083 0.000 0.860 283 D CB -0.020 40.743 40.800 -0.062 0.000 0.955 283 D HN 0.634 nan 8.370 nan 0.000 0.505 284 R N 1.123 121.533 120.500 -0.150 0.000 2.276 284 R HA 0.067 4.407 4.340 0.000 0.000 0.203 284 R C 2.092 178.320 176.300 -0.120 0.000 1.017 284 R CA 0.345 56.364 56.100 -0.136 0.000 1.010 284 R CB -0.230 29.969 30.300 -0.169 0.000 0.900 284 R HN 0.005 nan 8.270 nan 0.000 0.469 285 R N 2.124 122.555 120.500 -0.116 0.000 2.066 285 R HA -0.061 4.279 4.340 0.000 0.000 0.232 285 R C 1.239 177.498 176.300 -0.069 0.000 1.131 285 R CA 1.532 57.586 56.100 -0.078 0.000 0.955 285 R CB -0.051 30.230 30.300 -0.032 0.000 0.851 285 R HN 0.221 nan 8.270 nan 0.000 0.432 286 K N -0.082 120.284 120.400 -0.056 0.000 2.442 286 K HA -0.027 4.293 4.320 0.000 0.000 0.198 286 K C 1.698 178.269 176.600 -0.049 0.000 1.042 286 K CA 0.922 57.182 56.287 -0.045 0.000 0.958 286 K CB 0.165 32.645 32.500 -0.033 0.000 0.766 286 K HN 0.273 nan 8.250 nan 0.000 0.474 287 A N 0.910 123.694 122.820 -0.059 0.000 1.909 287 A HA 0.063 4.383 4.320 0.000 0.000 0.209 287 A C 2.045 179.592 177.584 -0.062 0.000 1.247 287 A CA 0.255 52.259 52.037 -0.055 0.000 0.660 287 A CB -0.210 18.755 19.000 -0.057 0.000 0.910 287 A HN 0.049 nan 8.150 nan 0.000 0.465 288 M N -0.365 119.188 119.600 -0.079 0.000 2.082 288 M HA -0.181 4.299 4.480 0.000 0.000 0.258 288 M C 2.252 178.491 176.300 -0.102 0.000 1.069 288 M CA 1.845 57.091 55.300 -0.091 0.000 1.102 288 M CB -0.493 32.038 32.600 -0.115 0.000 1.336 288 M HN 0.533 nan 8.290 nan 0.000 0.404 289 L N 0.196 121.352 121.223 -0.111 0.000 2.127 289 L HA -0.281 4.059 4.340 0.000 0.000 0.211 289 L C 2.487 179.318 176.870 -0.064 0.000 1.089 289 L CA 1.562 56.337 54.840 -0.108 0.000 0.757 289 L CB -0.260 41.745 42.059 -0.091 0.000 0.899 289 L HN 0.317 nan 8.230 nan 0.000 0.434 290 Q N 0.041 119.811 119.800 -0.050 0.000 2.167 290 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 290 Q C 1.671 177.657 176.000 -0.024 0.000 0.970 290 Q CA 1.996 57.780 55.803 -0.031 0.000 0.855 290 Q CB -0.176 28.545 28.738 -0.028 0.000 0.911 290 Q HN 0.542 nan 8.270 nan 0.000 0.438 291 D N 0.167 120.550 120.400 -0.030 0.000 2.084 291 D HA -0.159 4.481 4.640 0.000 0.000 0.194 291 D C 1.898 178.195 176.300 -0.004 0.000 0.990 291 D CA 1.413 55.403 54.000 -0.016 0.000 0.826 291 D CB -0.278 40.511 40.800 -0.018 0.000 0.971 291 D HN 0.360 nan 8.370 nan 0.000 0.453 292 I N 1.351 121.915 120.570 -0.010 0.000 2.300 292 I HA -0.318 3.852 4.170 0.000 0.000 0.252 292 I C 2.450 178.579 176.117 0.019 0.000 1.119 292 I CA 1.064 62.373 61.300 0.015 0.000 1.384 292 I CB -0.210 37.788 38.000 -0.003 0.000 1.062 292 I HN -0.057 nan 8.210 nan 0.000 0.426 293 A N 0.446 123.270 122.820 0.006 0.000 1.855 293 A HA -0.184 4.136 4.320 0.000 0.000 0.215 293 A C 2.379 179.972 177.584 0.015 0.000 1.191 293 A CA 2.349 54.394 52.037 0.012 0.000 0.613 293 A CB -1.102 17.900 19.000 0.004 0.000 0.829 293 A HN 0.367 nan 8.150 nan 0.000 0.442 294 T N 0.733 115.292 114.554 0.009 0.000 2.720 294 T HA -0.136 4.214 4.350 0.000 0.000 0.268 294 T C 1.832 176.540 174.700 0.013 0.000 1.037 294 T CA 1.295 63.401 62.100 0.009 0.000 1.144 294 T CB -0.361 68.508 68.868 0.003 0.000 0.864 294 T HN 0.297 nan 8.240 nan 0.000 0.444 295 L N 2.158 123.391 121.223 0.016 0.000 2.131 295 L HA -0.058 4.282 4.340 0.000 0.000 0.210 295 L C 1.852 178.736 176.870 0.023 0.000 1.092 295 L CA 2.185 57.037 54.840 0.020 0.000 0.759 295 L CB -1.243 40.833 42.059 0.028 0.000 0.903 295 L HN 0.463 nan 8.230 nan 0.000 0.435 296 T N -3.781 110.790 114.554 0.029 0.000 3.248 296 T HA 0.364 4.714 4.350 0.000 0.000 0.271 296 T C 1.035 175.757 174.700 0.037 0.000 1.005 296 T CA 0.131 62.250 62.100 0.033 0.000 0.902 296 T CB -0.321 68.573 68.868 0.044 0.000 1.102 296 T HN 0.520 nan 8.240 nan 0.000 0.548 297 G N 0.208 109.026 108.800 0.030 0.000 2.386 297 G HA2 0.141 4.101 3.960 0.000 0.000 0.295 297 G HA3 0.141 4.101 3.960 0.000 0.000 0.295 297 G C 0.377 175.302 174.900 0.042 0.000 0.979 297 G CA 0.003 45.122 45.100 0.032 0.000 1.193 297 G HN 1.140 nan 8.290 nan 0.000 0.508 298 G N -1.540 107.282 108.800 0.037 0.000 3.135 298 G HA2 0.925 4.885 3.960 0.000 0.000 0.278 298 G HA3 0.925 4.885 3.960 0.000 0.000 0.278 298 G C -0.671 174.243 174.900 0.023 0.000 1.302 298 G CA 0.296 45.419 45.100 0.038 0.000 0.880 298 G HN 0.835 nan 8.290 nan 0.000 0.574 299 T N -0.461 114.104 114.554 0.018 0.000 2.916 299 T HA 0.522 4.872 4.350 0.000 0.000 0.305 299 T C -0.624 174.079 174.700 0.005 0.000 1.119 299 T CA -0.367 61.738 62.100 0.009 0.000 1.008 299 T CB 1.960 70.831 68.868 0.006 0.000 1.129 299 T HN 0.426 nan 8.240 nan 0.000 0.480 300 V N 2.849 122.763 119.914 -0.000 0.000 2.583 300 V HA 0.391 4.511 4.120 0.000 0.000 0.287 300 V C 0.010 176.102 176.094 -0.004 0.000 1.051 300 V CA -0.448 61.849 62.300 -0.004 0.000 1.010 300 V CB 0.699 32.516 31.823 -0.010 0.000 0.988 300 V HN 0.723 nan 8.190 nan 0.000 0.478 301 I N 4.993 125.561 120.570 -0.003 0.000 2.412 301 I HA 0.328 4.498 4.170 0.000 0.000 0.279 301 I C 0.294 176.409 176.117 -0.002 0.000 1.063 301 I CA 0.057 61.356 61.300 -0.002 0.000 1.193 301 I CB 0.921 38.920 38.000 -0.001 0.000 1.370 301 I HN 0.724 nan 8.210 nan 0.000 0.479 302 S N 2.683 118.381 115.700 -0.003 0.000 2.621 302 S HA 0.454 4.924 4.470 0.000 0.000 0.302 302 S C 0.459 175.059 174.600 -0.001 0.000 1.093 302 S CA -0.827 57.372 58.200 -0.002 0.000 1.017 302 S CB 2.160 65.357 63.200 -0.004 0.000 1.077 302 S HN 0.552 nan 8.310 nan 0.000 0.517 303 E N 0.357 120.558 120.200 0.001 0.000 2.442 303 E HA -0.019 4.331 4.350 0.000 0.000 0.195 303 E C 1.073 177.674 176.600 0.001 0.000 1.030 303 E CA 0.327 56.728 56.400 0.002 0.000 0.869 303 E CB -0.025 29.678 29.700 0.004 0.000 0.857 303 E HN 0.748 nan 8.360 nan 0.000 0.505 304 E N 0.455 120.655 120.200 0.000 0.000 2.338 304 E HA -0.092 4.258 4.350 0.000 0.000 0.197 304 E C 1.417 178.017 176.600 -0.001 0.000 1.007 304 E CA 0.687 57.087 56.400 -0.000 0.000 0.849 304 E CB 0.152 29.852 29.700 -0.001 0.000 0.774 304 E HN 0.341 nan 8.360 nan 0.000 0.506 305 I N -0.920 119.649 120.570 -0.001 0.000 4.154 305 I HA 0.191 4.361 4.170 0.000 0.000 0.334 305 I C 0.877 176.993 176.117 -0.001 0.000 1.371 305 I CA 0.025 61.324 61.300 -0.002 0.000 1.110 305 I CB 0.995 38.993 38.000 -0.003 0.000 1.085 305 I HN 0.096 nan 8.210 nan 0.000 0.398 306 G N 2.159 110.959 108.800 -0.001 0.000 2.165 306 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 306 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 306 G C -0.011 174.889 174.900 -0.001 0.000 1.035 306 G CA -0.331 44.768 45.100 -0.000 0.000 0.744 306 G HN 0.241 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 0.523 5.003 4.480 0.000 0.000 0.348 307 M C 0.216 176.515 176.300 -0.001 0.000 1.151 307 M CA -0.217 55.082 55.300 -0.002 0.000 1.046 307 M CB 1.470 34.068 32.600 -0.002 0.000 1.647 307 M HN 0.221 nan 8.290 nan 0.000 0.451 308 E N 2.032 122.230 120.200 -0.002 0.000 2.227 308 E HA 0.328 4.678 4.350 0.000 0.000 0.268 308 E C 0.210 176.808 176.600 -0.003 0.000 0.907 308 E CA -0.564 55.835 56.400 -0.002 0.000 0.786 308 E CB 2.232 31.931 29.700 -0.002 0.000 1.191 308 E HN 0.682 nan 8.360 nan 0.000 0.411 309 L N 1.592 122.814 121.223 -0.002 0.000 2.456 309 L HA -0.144 4.196 4.340 0.000 0.000 0.224 309 L C 1.434 178.299 176.870 -0.008 0.000 1.148 309 L CA 0.907 55.745 54.840 -0.004 0.000 0.825 309 L CB -0.204 41.855 42.059 0.001 0.000 0.937 309 L HN 0.521 nan 8.230 nan 0.000 0.450 310 E N 0.354 120.551 120.200 -0.006 0.000 2.158 310 E HA -0.058 4.292 4.350 0.000 0.000 0.191 310 E C 0.647 177.239 176.600 -0.012 0.000 0.982 310 E CA 0.803 57.198 56.400 -0.009 0.000 0.823 310 E CB 0.125 29.821 29.700 -0.005 0.000 0.766 310 E HN 0.260 nan 8.360 nan 0.000 0.468 311 K N 0.723 121.117 120.400 -0.011 0.000 2.765 311 K HA 0.522 4.842 4.320 0.000 0.000 0.246 311 K C -0.920 175.671 176.600 -0.015 0.000 1.254 311 K CA -0.235 56.044 56.287 -0.012 0.000 1.219 311 K CB 0.956 33.451 32.500 -0.008 0.000 1.747 311 K HN -0.052 nan 8.250 nan 0.000 0.372 312 A N 1.117 123.924 122.820 -0.022 0.000 2.442 312 A HA 0.352 4.672 4.320 0.000 0.000 0.284 312 A C 0.223 177.781 177.584 -0.043 0.000 1.058 312 A CA -0.759 51.261 52.037 -0.028 0.000 0.738 312 A CB 0.733 19.718 19.000 -0.025 0.000 1.242 312 A HN 0.375 nan 8.150 nan 0.000 0.421 313 T N 0.065 114.591 114.554 -0.046 0.000 3.018 313 T HA 0.478 4.827 4.350 0.000 0.000 0.338 313 T C 1.076 175.713 174.700 -0.104 0.000 1.208 313 T CA -0.159 61.902 62.100 -0.065 0.000 0.963 313 T CB 0.036 68.876 68.868 -0.046 0.000 1.697 313 T HN 0.381 nan 8.240 nan 0.000 0.560 314 L N -0.018 121.126 121.223 -0.132 0.000 2.567 314 L HA 0.269 4.609 4.340 0.000 0.000 0.225 314 L C 2.756 179.569 176.870 -0.097 0.000 1.119 314 L CA 0.494 55.197 54.840 -0.228 0.000 0.871 314 L CB -0.358 41.516 42.059 -0.308 0.000 1.036 314 L HN 0.795 nan 8.230 nan 0.000 0.459 315 E N 0.530 120.708 120.200 -0.037 0.000 2.122 315 E HA -0.165 4.185 4.350 0.000 0.000 0.190 315 E C 0.949 177.559 176.600 0.017 0.000 0.977 315 E CA 0.737 57.144 56.400 0.010 0.000 0.820 315 E CB 0.335 30.039 29.700 0.007 0.000 0.770 315 E HN 0.392 nan 8.360 nan 0.000 0.462 316 D N 0.396 120.794 120.400 -0.003 0.000 2.363 316 D HA -0.005 4.635 4.640 0.000 0.000 0.226 316 D C -0.207 176.103 176.300 0.016 0.000 1.020 316 D CA 0.317 54.320 54.000 0.004 0.000 0.892 316 D CB 0.234 41.030 40.800 -0.007 0.000 0.900 316 D HN 0.116 nan 8.370 nan 0.000 0.531 317 L N 0.320 121.559 121.223 0.026 0.000 2.343 317 L HA 0.396 4.736 4.340 0.000 0.000 0.275 317 L C 1.287 178.238 176.870 0.135 0.000 1.056 317 L CA -0.524 54.358 54.840 0.069 0.000 0.804 317 L CB 1.415 43.496 42.059 0.038 0.000 1.203 317 L HN -0.176 nan 8.230 nan 0.000 0.440 318 G N 1.051 109.928 108.800 0.128 0.000 2.572 318 G HA2 0.483 4.443 3.960 0.000 0.000 0.261 318 G HA3 0.483 4.443 3.960 0.000 0.000 0.261 318 G C -0.997 173.992 174.900 0.148 0.000 1.197 318 G CA -0.168 45.000 45.100 0.113 0.000 0.870 318 G HN 0.599 nan 8.290 nan 0.000 0.548 319 Q N -0.976 118.869 119.800 0.075 0.000 2.378 319 Q HA 0.552 4.892 4.340 0.000 0.000 0.262 319 Q C -1.114 174.869 176.000 -0.030 0.000 0.978 319 Q CA -0.719 55.083 55.803 -0.000 0.000 0.918 319 Q CB 1.815 30.533 28.738 -0.035 0.000 1.415 319 Q HN 0.970 nan 8.270 nan 0.000 0.409 320 A N 2.592 125.376 122.820 -0.059 0.000 2.524 320 A HA 0.600 4.920 4.320 0.000 0.000 0.286 320 A C -0.803 176.738 177.584 -0.071 0.000 1.203 320 A CA -0.646 51.362 52.037 -0.047 0.000 0.736 320 A CB 1.600 20.587 19.000 -0.021 0.000 1.322 320 A HN 0.758 nan 8.150 nan 0.000 0.424 321 K N -0.513 119.856 120.400 -0.052 0.000 2.387 321 K HA 0.308 4.628 4.320 0.000 0.000 0.198 321 K C -0.021 176.553 176.600 -0.044 0.000 1.022 321 K CA 0.340 56.595 56.287 -0.054 0.000 1.128 321 K CB 0.343 32.818 32.500 -0.041 0.000 0.853 321 K HN 0.516 nan 8.250 nan 0.000 0.523 322 R N -0.027 120.449 120.500 -0.040 0.000 4.584 322 R HA 0.037 4.377 4.340 0.000 0.000 0.251 322 R C -2.185 174.097 176.300 -0.030 0.000 0.957 322 R CA -0.480 55.601 56.100 -0.032 0.000 1.195 322 R CB 0.740 31.025 30.300 -0.026 0.000 1.233 322 R HN -0.013 nan 8.270 nan 0.000 0.630 323 V N 0.222 120.120 119.914 -0.027 0.000 2.932 323 V HA 0.888 5.008 4.120 0.000 0.000 0.307 323 V C -1.247 174.827 176.094 -0.033 0.000 1.147 323 V CA -0.716 61.563 62.300 -0.036 0.000 0.951 323 V CB 2.202 34.007 31.823 -0.031 0.000 1.031 323 V HN 0.427 nan 8.190 nan 0.000 0.426 324 V N 4.536 124.419 119.914 -0.052 0.000 2.914 324 V HA 0.701 4.821 4.120 0.000 0.000 0.314 324 V C -0.374 175.682 176.094 -0.063 0.000 1.084 324 V CA -0.499 61.779 62.300 -0.037 0.000 0.963 324 V CB 1.992 33.794 31.823 -0.034 0.000 1.025 324 V HN 1.085 nan 8.190 nan 0.000 0.432 325 I N 0.149 120.705 120.570 -0.023 0.000 2.576 325 I HA 0.505 4.675 4.170 0.000 0.000 0.279 325 I C -0.111 176.001 176.117 -0.008 0.000 1.114 325 I CA -0.581 60.695 61.300 -0.040 0.000 1.076 325 I CB 1.159 39.154 38.000 -0.008 0.000 1.212 325 I HN 0.434 nan 8.210 nan 0.000 0.472 326 N N 4.588 123.235 118.700 -0.088 0.000 2.255 326 N HA 0.006 4.746 4.740 0.000 0.000 0.260 326 N C 1.049 176.293 175.510 -0.443 0.000 1.288 326 N CA -0.051 52.925 53.050 -0.123 0.000 0.894 326 N CB 0.736 39.162 38.487 -0.101 0.000 1.033 326 N HN 0.678 nan 8.380 nan 0.000 0.477 327 K N 0.370 120.496 120.400 -0.456 0.000 2.097 327 K HA -0.156 4.164 4.320 0.000 0.000 0.205 327 K C -0.316 175.909 176.600 -0.625 0.000 1.050 327 K CA 1.801 57.619 56.287 -0.782 0.000 0.938 327 K CB 0.002 32.354 32.500 -0.248 0.000 0.718 327 K HN 0.611 nan 8.250 nan 0.000 0.442 328 D N -1.097 119.106 120.400 -0.328 0.000 2.822 328 D HA 0.103 4.743 4.640 0.000 0.000 0.327 328 D C -1.142 175.082 176.300 -0.126 0.000 1.577 328 D CA -0.484 53.403 54.000 -0.189 0.000 0.785 328 D CB 0.867 41.603 40.800 -0.105 0.000 1.199 328 D HN -0.158 nan 8.370 nan 0.000 0.443 329 T N -0.119 114.338 114.554 -0.162 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 -0.213 0.000 0.995 329 T CA -0.457 61.554 62.100 -0.149 0.000 1.041 329 T CB 1.926 70.727 68.868 -0.111 0.000 1.058 329 T HN -0.050 nan 8.240 nan 0.000 0.453 330 T N 1.761 116.102 114.554 -0.356 0.000 2.884 330 T HA 0.818 5.168 4.350 0.000 0.000 0.277 330 T C -0.049 174.334 174.700 -0.528 0.000 0.976 330 T CA -0.573 61.225 62.100 -0.503 0.000 0.956 330 T CB 1.482 69.818 68.868 -0.886 0.000 1.113 330 T HN 0.717 nan 8.240 nan 0.000 0.554 331 T N 0.882 115.168 114.554 -0.447 0.000 4.349 331 T HA 0.314 4.664 4.350 0.000 0.000 0.404 331 T C -1.586 173.012 174.700 -0.170 0.000 0.993 331 T CA -0.597 61.328 62.100 -0.291 0.000 1.025 331 T CB -0.185 68.574 68.868 -0.183 0.000 1.219 331 T HN 0.455 nan 8.240 nan 0.000 0.451 332 I N 5.798 126.299 120.570 -0.116 0.000 2.353 332 I HA 0.516 4.686 4.170 0.000 0.000 0.293 332 I C 0.001 176.100 176.117 -0.029 0.000 0.992 332 I CA -0.946 60.330 61.300 -0.040 0.000 1.268 332 I CB 1.423 39.437 38.000 0.023 0.000 1.387 332 I HN 0.565 nan 8.210 nan 0.000 0.478 333 I N 5.403 125.957 120.570 -0.026 0.000 2.389 333 I HA 0.217 4.387 4.170 0.000 0.000 0.288 333 I C -0.654 175.452 176.117 -0.018 0.000 0.999 333 I CA -0.538 60.748 61.300 -0.023 0.000 1.129 333 I CB 1.456 39.439 38.000 -0.028 0.000 1.288 333 I HN 0.608 nan 8.210 nan 0.000 0.444 334 D N 4.632 125.024 120.400 -0.013 0.000 4.597 334 D HA -0.117 4.523 4.640 0.000 0.000 0.234 334 D C -0.217 176.076 176.300 -0.012 0.000 1.052 334 D CA 1.198 55.191 54.000 -0.012 0.000 1.265 334 D CB 0.183 40.973 40.800 -0.016 0.000 0.738 334 D HN 0.814 nan 8.370 nan 0.000 0.372 335 G N 1.635 110.433 108.800 -0.004 0.000 2.454 335 G HA2 0.505 4.465 3.960 0.000 0.000 0.329 335 G HA3 0.505 4.465 3.960 0.000 0.000 0.329 335 G C 1.175 176.074 174.900 -0.002 0.000 1.177 335 G CA -0.413 44.686 45.100 -0.001 0.000 0.951 335 G HN 0.453 nan 8.290 nan 0.000 0.485 336 V N 1.188 121.102 119.914 -0.000 0.000 2.720 336 V HA -0.006 4.114 4.120 0.000 0.000 0.256 336 V C 2.176 178.275 176.094 0.008 0.000 1.082 336 V CA 1.119 63.421 62.300 0.002 0.000 1.101 336 V CB -1.266 30.562 31.823 0.008 0.000 0.693 336 V HN 0.850 nan 8.190 nan 0.000 0.479 337 G N 1.231 110.038 108.800 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 -0.068 174.837 174.900 0.008 0.000 1.200 337 G CA -0.079 45.028 45.100 0.011 0.000 0.888 337 G HN 0.584 nan 8.290 nan 0.000 0.482 338 E N 1.858 122.062 120.200 0.007 0.000 2.331 338 E HA 0.066 4.416 4.350 0.000 0.000 0.272 338 E C 0.668 177.270 176.600 0.004 0.000 1.036 338 E CA -0.228 56.175 56.400 0.005 0.000 0.864 338 E CB 1.332 31.035 29.700 0.006 0.000 1.035 338 E HN 0.654 nan 8.360 nan 0.000 0.408 339 E N 1.374 121.575 120.200 0.002 0.000 2.527 339 E HA -0.159 4.191 4.350 0.000 0.000 0.204 339 E C 0.949 177.550 176.600 0.001 0.000 1.132 339 E CA 0.200 56.600 56.400 0.001 0.000 0.905 339 E CB -0.001 29.700 29.700 0.000 0.000 0.875 339 E HN 0.500 nan 8.360 nan 0.000 0.548 340 A N 1.166 123.987 122.820 0.002 0.000 1.884 340 A HA 0.235 4.555 4.320 0.000 0.000 0.212 340 A C 2.286 179.871 177.584 0.001 0.000 1.265 340 A CA 0.735 52.773 52.037 0.001 0.000 0.626 340 A CB -0.396 18.605 19.000 0.002 0.000 0.943 340 A HN 0.280 nan 8.150 nan 0.000 0.466 341 A N -0.481 122.340 122.820 0.002 0.000 2.121 341 A HA 0.114 4.434 4.320 0.000 0.000 0.218 341 A C 1.951 179.536 177.584 0.001 0.000 1.154 341 A CA 1.154 53.192 52.037 0.002 0.000 0.679 341 A CB -0.555 18.447 19.000 0.003 0.000 0.795 341 A HN 0.492 nan 8.150 nan 0.000 0.458 342 I N -1.629 118.942 120.570 0.002 0.000 2.339 342 I HA -0.135 4.035 4.170 0.000 0.000 0.245 342 I C 2.540 178.657 176.117 -0.001 0.000 1.096 342 I CA 1.166 62.467 61.300 0.001 0.000 1.408 342 I CB -0.154 37.847 38.000 0.003 0.000 1.092 342 I HN 0.295 nan 8.210 nan 0.000 0.423 343 Q N 1.253 121.052 119.800 -0.001 0.000 2.364 343 Q HA -0.068 4.272 4.340 0.000 0.000 0.207 343 Q C 1.861 177.860 176.000 -0.003 0.000 0.970 343 Q CA 1.550 57.352 55.803 -0.002 0.000 0.888 343 Q CB -0.287 28.450 28.738 -0.002 0.000 0.951 343 Q HN 0.470 nan 8.270 nan 0.000 0.469 344 G N -0.564 108.234 108.800 -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 1.519 176.416 174.900 -0.005 0.000 1.155 344 G CA 0.395 45.493 45.100 -0.003 0.000 0.811 344 G HN 0.280 nan 8.290 nan 0.000 0.534 345 R N 0.525 121.022 120.500 -0.005 0.000 2.115 345 R HA 0.031 4.371 4.340 0.000 0.000 0.230 345 R C 2.368 178.663 176.300 -0.008 0.000 1.111 345 R CA 1.237 57.334 56.100 -0.007 0.000 0.976 345 R CB -0.705 29.591 30.300 -0.006 0.000 0.870 345 R HN 0.208 nan 8.270 nan 0.000 0.445 346 V N 0.561 120.471 119.914 -0.007 0.000 2.358 346 V HA -0.137 3.983 4.120 0.000 0.000 0.246 346 V C 2.326 178.415 176.094 -0.009 0.000 1.047 346 V CA 1.778 64.074 62.300 -0.008 0.000 1.035 346 V CB -0.863 30.956 31.823 -0.006 0.000 0.658 346 V HN 0.510 nan 8.190 nan 0.000 0.452 347 A N -0.717 122.099 122.820 -0.007 0.000 1.933 347 A HA -0.270 4.050 4.320 0.000 0.000 0.218 347 A C 2.191 179.769 177.584 -0.009 0.000 1.175 347 A CA 1.817 53.850 52.037 -0.007 0.000 0.628 347 A CB -0.428 18.568 19.000 -0.006 0.000 0.814 347 A HN 0.624 nan 8.150 nan 0.000 0.444 348 Q N -0.632 119.162 119.800 -0.009 0.000 2.119 348 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 348 Q C 1.924 177.916 176.000 -0.014 0.000 0.972 348 Q CA 1.462 57.259 55.803 -0.011 0.000 0.847 348 Q CB -0.243 28.489 28.738 -0.011 0.000 0.903 348 Q HN 0.756 nan 8.270 nan 0.000 0.433 349 I N -0.145 120.416 120.570 -0.015 0.000 2.617 349 I HA -0.155 4.015 4.170 0.000 0.000 0.256 349 I C 2.370 178.477 176.117 -0.018 0.000 1.167 349 I CA 0.512 61.800 61.300 -0.019 0.000 1.469 349 I CB -0.111 37.876 38.000 -0.021 0.000 1.098 349 I HN 0.072 nan 8.210 nan 0.000 0.436 350 R N 0.899 121.391 120.500 -0.014 0.000 2.152 350 R HA -0.151 4.189 4.340 0.000 0.000 0.232 350 R C 2.201 178.494 176.300 -0.012 0.000 1.117 350 R CA 1.310 57.402 56.100 -0.013 0.000 0.981 350 R CB 0.021 30.315 30.300 -0.010 0.000 0.870 350 R HN 0.405 nan 8.270 nan 0.000 0.451 351 Q N -0.863 118.930 119.800 -0.012 0.000 2.250 351 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 351 Q C 1.745 177.738 176.000 -0.012 0.000 0.941 351 Q CA 0.504 56.301 55.803 -0.011 0.000 0.872 351 Q CB 0.397 29.130 28.738 -0.009 0.000 0.965 351 Q HN 0.372 nan 8.270 nan 0.000 0.480 352 Q N 0.394 120.185 119.800 -0.015 0.000 2.248 352 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 352 Q C 1.912 177.901 176.000 -0.018 0.000 0.984 352 Q CA 1.113 56.906 55.803 -0.018 0.000 0.875 352 Q CB -0.152 28.572 28.738 -0.023 0.000 0.910 352 Q HN 0.507 nan 8.270 nan 0.000 0.433 353 I N 0.714 121.274 120.570 -0.018 0.000 2.617 353 I HA -0.175 3.995 4.170 0.000 0.000 0.256 353 I C 1.998 178.108 176.117 -0.011 0.000 1.167 353 I CA 0.620 61.910 61.300 -0.017 0.000 1.469 353 I CB -0.191 37.798 38.000 -0.018 0.000 1.098 353 I HN 0.073 nan 8.210 nan 0.000 0.436 354 E N 1.479 121.673 120.200 -0.009 0.000 2.072 354 E HA -0.154 4.196 4.350 0.000 0.000 0.190 354 E C 1.166 177.763 176.600 -0.005 0.000 0.982 354 E CA 1.017 57.413 56.400 -0.007 0.000 0.803 354 E CB -0.293 29.403 29.700 -0.006 0.000 0.755 354 E HN 0.581 nan 8.360 nan 0.000 0.453 355 E N 1.145 121.342 120.200 -0.006 0.000 2.301 355 E HA 0.252 4.602 4.350 0.000 0.000 0.195 355 E C -0.245 176.353 176.600 -0.003 0.000 1.171 355 E CA -0.310 56.087 56.400 -0.004 0.000 1.142 355 E CB 0.225 29.922 29.700 -0.005 0.000 1.218 355 E HN 0.077 nan 8.360 nan 0.000 0.448 356 A N 1.235 124.053 122.820 -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 -0.203 51.834 52.037 -0.001 0.000 0.795 356 A CB 0.153 19.151 19.000 -0.003 0.000 1.061 356 A HN 0.281 nan 8.150 nan 0.000 0.502 357 T N -0.899 113.661 114.554 0.010 0.000 3.001 357 T HA 0.362 4.712 4.350 0.000 0.000 0.251 357 T C 0.651 175.364 174.700 0.021 0.000 1.040 357 T CA 0.593 62.701 62.100 0.013 0.000 0.985 357 T CB -0.050 68.825 68.868 0.012 0.000 1.011 357 T HN 0.783 nan 8.240 nan 0.000 0.509 358 S N -0.784 114.934 115.700 0.030 0.000 2.618 358 S HA 0.415 4.885 4.470 0.000 0.000 0.277 358 S C -0.403 174.229 174.600 0.053 0.000 1.138 358 S CA -0.579 57.649 58.200 0.046 0.000 0.844 358 S CB 1.693 64.933 63.200 0.067 0.000 1.127 358 S HN 0.060 nan 8.310 nan 0.000 0.474 359 D N 0.585 121.026 120.400 0.068 0.000 2.183 359 D HA -0.024 4.616 4.640 0.000 0.000 0.203 359 D C 1.208 177.567 176.300 0.098 0.000 0.969 359 D CA 1.117 55.157 54.000 0.067 0.000 0.842 359 D CB -0.127 40.712 40.800 0.066 0.000 0.957 359 D HN 0.577 nan 8.370 nan 0.000 0.484 360 Y N 2.166 122.463 120.300 -0.004 0.000 2.092 360 Y HA -0.193 4.356 4.550 -0.000 0.000 0.282 360 Y C 1.684 177.576 175.900 -0.013 0.000 1.126 360 Y CA 1.755 59.851 58.100 -0.006 0.000 1.111 360 Y CB -0.471 37.985 38.460 -0.006 0.000 0.987 360 Y HN -0.166 nan 8.280 nan 0.000 0.489 361 D N -0.434 120.017 120.400 0.084 0.000 2.220 361 D HA -0.240 4.400 4.640 0.000 0.000 0.198 361 D C 2.230 178.485 176.300 -0.076 0.000 1.001 361 D CA 1.705 55.693 54.000 -0.020 0.000 0.875 361 D CB -0.202 40.615 40.800 0.029 0.000 0.921 361 D HN 0.292 nan 8.370 nan 0.000 0.454 362 R N 0.391 120.862 120.500 -0.048 0.000 2.064 362 R HA -0.121 4.219 4.340 0.000 0.000 0.228 362 R C 1.965 178.214 176.300 -0.086 0.000 1.144 362 R CA 1.106 57.176 56.100 -0.049 0.000 0.932 362 R CB 0.071 30.360 30.300 -0.019 0.000 0.833 362 R HN 0.061 nan 8.270 nan 0.000 0.429 363 E N 1.165 121.302 120.200 -0.105 0.000 2.045 363 E HA -0.252 4.098 4.350 0.000 0.000 0.212 363 E C 1.667 178.170 176.600 -0.162 0.000 1.039 363 E CA 1.416 57.741 56.400 -0.125 0.000 0.860 363 E CB -0.335 29.277 29.700 -0.147 0.000 0.776 363 E HN 0.214 nan 8.360 nan 0.000 0.467 364 K N 0.602 120.837 120.400 -0.274 0.000 2.589 364 K HA -0.062 4.258 4.320 0.000 0.000 0.195 364 K C 2.039 178.549 176.600 -0.150 0.000 1.040 364 K CA 0.482 56.622 56.287 -0.245 0.000 0.950 364 K CB -0.257 32.023 32.500 -0.367 0.000 0.781 364 K HN 0.269 nan 8.250 nan 0.000 0.486 365 L N -0.645 120.507 121.223 -0.118 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 0.254 55.047 54.840 -0.078 0.000 0.842 365 L CB -0.073 41.947 42.059 -0.065 0.000 1.033 365 L HN 0.098 nan 8.230 nan 0.000 0.474 366 Q N 0.100 119.866 119.800 -0.057 0.000 2.297 366 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 366 Q C 1.683 177.661 176.000 -0.036 0.000 0.962 366 Q CA 0.982 56.761 55.803 -0.040 0.000 0.879 366 Q CB 0.215 28.931 28.738 -0.035 0.000 0.947 366 Q HN 0.499 nan 8.270 nan 0.000 0.462 367 E N 0.525 120.696 120.200 -0.047 0.000 2.051 367 E HA -0.076 4.274 4.350 0.000 0.000 0.189 367 E C 2.019 178.602 176.600 -0.027 0.000 0.979 367 E CA 0.299 56.677 56.400 -0.036 0.000 0.803 367 E CB 0.107 29.779 29.700 -0.047 0.000 0.761 367 E HN 0.179 nan 8.360 nan 0.000 0.451 368 R N 0.708 121.184 120.500 -0.039 0.000 2.105 368 R HA -0.149 4.191 4.340 0.000 0.000 0.239 368 R C 2.564 178.853 176.300 -0.019 0.000 1.135 368 R CA 1.630 57.712 56.100 -0.030 0.000 0.967 368 R CB -0.374 29.900 30.300 -0.044 0.000 0.861 368 R HN 0.206 nan 8.270 nan 0.000 0.442 369 V N -2.463 117.438 119.914 -0.021 0.000 2.302 369 V HA -0.024 4.096 4.120 0.000 0.000 0.243 369 V C 2.353 178.442 176.094 -0.009 0.000 1.036 369 V CA 1.445 63.736 62.300 -0.015 0.000 1.020 369 V CB -1.243 30.570 31.823 -0.017 0.000 0.657 369 V HN 0.210 nan 8.190 nan 0.000 0.453 370 A N 1.063 123.877 122.820 -0.010 0.000 1.859 370 A HA -0.323 3.997 4.320 0.000 0.000 0.218 370 A C 2.320 179.903 177.584 -0.001 0.000 1.209 370 A CA 2.933 54.966 52.037 -0.006 0.000 0.639 370 A CB -0.936 18.059 19.000 -0.008 0.000 0.835 370 A HN 0.625 nan 8.150 nan 0.000 0.450 371 K N -1.370 119.032 120.400 0.005 0.000 2.218 371 K HA -0.127 4.193 4.320 0.000 0.000 0.205 371 K C 1.717 178.327 176.600 0.017 0.000 1.046 371 K CA 1.433 57.730 56.287 0.016 0.000 0.933 371 K CB -0.246 32.275 32.500 0.034 0.000 0.728 371 K HN 0.406 nan 8.250 nan 0.000 0.454 372 L N -0.789 120.441 121.223 0.011 0.000 2.477 372 L HA 0.119 4.459 4.340 0.000 0.000 0.220 372 L C 1.694 178.566 176.870 0.004 0.000 1.106 372 L CA 0.760 55.606 54.840 0.010 0.000 0.851 372 L CB 0.262 42.324 42.059 0.005 0.000 0.994 372 L HN 0.027 nan 8.230 nan 0.000 0.462 373 A N -1.309 121.512 122.820 0.001 0.000 1.963 373 A HA 0.346 4.666 4.320 0.000 0.000 0.207 373 A C 1.820 179.403 177.584 -0.002 0.000 1.243 373 A CA 0.515 52.551 52.037 -0.002 0.000 0.728 373 A CB -0.677 18.321 19.000 -0.004 0.000 0.895 373 A HN 0.317 nan 8.150 nan 0.000 0.467 374 G N 0.260 109.059 108.800 -0.003 0.000 3.474 374 G HA2 0.419 4.378 3.960 0.000 0.000 0.269 374 G HA3 0.419 4.378 3.960 0.000 0.000 0.269 374 G C 1.047 175.944 174.900 -0.005 0.000 1.339 374 G CA 0.620 45.717 45.100 -0.005 0.000 1.258 374 G HN 0.797 nan 8.290 nan 0.000 0.560 375 G N 0.177 108.975 108.800 -0.003 0.000 2.998 375 G HA2 -0.225 3.735 3.960 0.000 0.000 0.855 375 G HA3 -0.225 3.735 3.960 0.000 0.000 0.855 375 G C 0.133 175.028 174.900 -0.008 0.000 1.032 375 G CA 1.067 46.165 45.100 -0.003 0.000 0.804 375 G HN 0.959 nan 8.290 nan 0.000 0.970 376 V N -0.606 119.302 119.914 -0.012 0.000 2.971 376 V HA 0.706 4.826 4.120 0.000 0.000 0.309 376 V C 0.384 176.467 176.094 -0.018 0.000 1.130 376 V CA -0.380 61.909 62.300 -0.018 0.000 0.964 376 V CB 1.676 33.486 31.823 -0.022 0.000 1.029 376 V HN 1.436 nan 8.190 nan 0.000 0.427 377 A N 2.653 125.460 122.820 -0.021 0.000 2.309 377 A HA 0.809 5.129 4.320 0.000 0.000 0.298 377 A C -0.705 176.867 177.584 -0.020 0.000 1.165 377 A CA -0.451 51.575 52.037 -0.020 0.000 0.821 377 A CB 1.122 20.109 19.000 -0.021 0.000 1.102 377 A HN 0.795 nan 8.150 nan 0.000 0.500 378 V N 4.498 124.402 119.914 -0.016 0.000 2.443 378 V HA 0.314 4.434 4.120 0.000 0.000 0.293 378 V C -0.556 175.530 176.094 -0.012 0.000 1.021 378 V CA -0.112 62.179 62.300 -0.015 0.000 0.848 378 V CB 1.267 33.081 31.823 -0.014 0.000 0.998 378 V HN 0.750 nan 8.190 nan 0.000 0.424 379 I N 5.561 126.124 120.570 -0.012 0.000 2.328 379 I HA 0.408 4.578 4.170 0.000 0.000 0.287 379 I C 0.125 176.238 176.117 -0.006 0.000 1.012 379 I CA -0.536 60.759 61.300 -0.008 0.000 1.195 379 I CB 1.177 39.173 38.000 -0.008 0.000 1.350 379 I HN 0.441 nan 8.210 nan 0.000 0.464 380 K N 6.187 126.584 120.400 -0.005 0.000 2.266 380 K HA 0.367 4.687 4.320 0.000 0.000 0.274 380 K C -0.290 176.309 176.600 -0.002 0.000 1.090 380 K CA -0.572 55.713 56.287 -0.003 0.000 0.925 380 K CB 1.240 33.737 32.500 -0.004 0.000 1.225 380 K HN 0.344 nan 8.250 nan 0.000 0.458 381 V N 2.448 122.362 119.914 0.000 0.000 3.083 381 V HA -0.131 3.989 4.120 0.000 0.000 0.303 381 V C 1.667 177.762 176.094 0.001 0.000 1.151 381 V CA 0.493 62.794 62.300 0.002 0.000 1.275 381 V CB 0.139 31.964 31.823 0.004 0.000 0.950 381 V HN 0.952 nan 8.190 nan 0.000 0.506 382 G N 1.307 110.108 108.800 0.002 0.000 2.393 382 G HA2 0.508 4.468 3.960 0.000 0.000 0.268 382 G HA3 0.508 4.468 3.960 0.000 0.000 0.268 382 G C 0.125 175.026 174.900 0.002 0.000 1.472 382 G CA 0.487 45.587 45.100 0.001 0.000 1.059 382 G HN 1.382 nan 8.290 nan 0.000 0.555 383 A N -3.559 119.262 122.820 0.002 0.000 5.519 383 A HA 0.836 5.156 4.320 0.000 0.000 0.158 383 A C 0.053 177.638 177.584 0.002 0.000 0.860 383 A CA 0.769 52.807 52.037 0.002 0.000 1.134 383 A CB -0.310 18.691 19.000 0.001 0.000 2.248 383 A HN 2.573 nan 8.150 nan 0.000 1.056 384 A N -0.608 122.213 122.820 0.002 0.000 3.033 384 A HA 0.577 4.897 4.320 0.000 0.000 0.262 384 A C 1.018 178.604 177.584 0.002 0.000 1.301 384 A CA 1.163 53.200 52.037 0.002 0.000 0.727 384 A CB -2.612 16.389 19.000 0.002 0.000 1.094 384 A HN 3.570 nan 8.150 nan 0.000 0.374 385 T N -2.149 112.406 114.554 0.002 0.000 0.542 385 T HA -0.088 4.262 4.350 0.000 0.000 0.774 385 T C 0.385 175.087 174.700 0.003 0.000 0.992 385 T CA 1.510 63.611 62.100 0.002 0.000 4.076 385 T CB -1.045 67.824 68.868 0.002 0.000 2.302 385 T HN 1.901 nan 8.240 nan 0.000 0.398 386 E N 0.996 121.198 120.200 0.003 0.000 2.085 386 E HA -0.129 4.221 4.350 0.000 0.000 0.194 386 E C 2.184 178.787 176.600 0.004 0.000 0.994 386 E CA 2.081 58.483 56.400 0.004 0.000 0.801 386 E CB -0.182 29.521 29.700 0.004 0.000 0.743 386 E HN 0.649 nan 8.360 nan 0.000 0.453 387 V N 1.358 121.275 119.914 0.004 0.000 2.332 387 V HA -0.273 3.847 4.120 0.000 0.000 0.248 387 V C 2.070 178.167 176.094 0.005 0.000 1.055 387 V CA 2.257 64.560 62.300 0.005 0.000 1.038 387 V CB -0.531 31.295 31.823 0.004 0.000 0.651 387 V HN 0.309 nan 8.190 nan 0.000 0.450 388 E N -0.789 119.413 120.200 0.004 0.000 2.158 388 E HA -0.140 4.210 4.350 0.000 0.000 0.191 388 E C 2.193 178.796 176.600 0.004 0.000 0.982 388 E CA 0.885 57.287 56.400 0.004 0.000 0.823 388 E CB -0.197 29.505 29.700 0.003 0.000 0.766 388 E HN 0.420 nan 8.360 nan 0.000 0.468 389 M N 1.248 120.851 119.600 0.004 0.000 2.086 389 M HA -0.142 4.338 4.480 0.000 0.000 0.261 389 M C 1.562 177.866 176.300 0.006 0.000 1.067 389 M CA 1.511 56.814 55.300 0.005 0.000 1.116 389 M CB -0.138 32.465 32.600 0.004 0.000 1.348 389 M HN -0.147 nan 8.290 nan 0.000 0.407 390 K N 0.122 120.526 120.400 0.006 0.000 2.439 390 K HA -0.108 4.212 4.320 0.000 0.000 0.197 390 K C 1.733 178.338 176.600 0.008 0.000 1.041 390 K CA 0.749 57.041 56.287 0.008 0.000 0.970 390 K CB -0.191 32.314 32.500 0.008 0.000 0.773 390 K HN 0.594 nan 8.250 nan 0.000 0.479 391 E N 0.998 121.203 120.200 0.007 0.000 2.102 391 E HA -0.075 4.275 4.350 0.000 0.000 0.190 391 E C 1.881 178.486 176.600 0.008 0.000 0.971 391 E CA 0.460 56.864 56.400 0.007 0.000 0.821 391 E CB 0.280 29.984 29.700 0.006 0.000 0.777 391 E HN 0.079 nan 8.360 nan 0.000 0.460 392 K N 1.174 121.578 120.400 0.007 0.000 2.057 392 K HA -0.160 4.160 4.320 0.000 0.000 0.206 392 K C 2.244 178.850 176.600 0.010 0.000 1.050 392 K CA 1.220 57.511 56.287 0.008 0.000 0.935 392 K CB 0.006 32.509 32.500 0.006 0.000 0.715 392 K HN -0.087 nan 8.250 nan 0.000 0.439 393 K N 0.346 120.752 120.400 0.010 0.000 2.059 393 K HA -0.230 4.090 4.320 0.000 0.000 0.212 393 K C 1.904 178.514 176.600 0.017 0.000 1.050 393 K CA 1.634 57.928 56.287 0.012 0.000 0.927 393 K CB -0.227 32.280 32.500 0.011 0.000 0.714 393 K HN 0.217 nan 8.250 nan 0.000 0.447 394 A N 1.441 124.271 122.820 0.016 0.000 1.845 394 A HA -0.164 4.156 4.320 0.000 0.000 0.215 394 A C 2.062 179.658 177.584 0.021 0.000 1.195 394 A CA 1.682 53.730 52.037 0.019 0.000 0.616 394 A CB -0.603 18.405 19.000 0.013 0.000 0.832 394 A HN 0.384 nan 8.150 nan 0.000 0.443 395 R N -0.634 119.876 120.500 0.016 0.000 2.170 395 R HA -0.107 4.233 4.340 0.000 0.000 0.242 395 R C 1.917 178.230 176.300 0.023 0.000 1.145 395 R CA 1.306 57.416 56.100 0.017 0.000 0.984 395 R CB -0.583 29.724 30.300 0.012 0.000 0.869 395 R HN 0.426 nan 8.270 nan 0.000 0.455 396 V N 1.003 120.931 119.914 0.023 0.000 2.283 396 V HA -0.202 3.918 4.120 0.000 0.000 0.243 396 V C 1.988 178.106 176.094 0.040 0.000 1.039 396 V CA 1.714 64.029 62.300 0.024 0.000 1.016 396 V CB -0.344 31.489 31.823 0.017 0.000 0.650 396 V HN 0.315 nan 8.190 nan 0.000 0.449 397 E N 0.460 120.691 120.200 0.051 0.000 2.049 397 E HA -0.265 4.085 4.350 0.000 0.000 0.198 397 E C 2.301 178.987 176.600 0.144 0.000 1.007 397 E CA 1.556 58.013 56.400 0.096 0.000 0.809 397 E CB -0.421 29.338 29.700 0.097 0.000 0.749 397 E HN 0.585 nan 8.360 nan 0.000 0.450 398 A N 1.412 124.284 122.820 0.087 0.000 1.883 398 A HA -0.185 4.135 4.320 0.000 0.000 0.217 398 A C 2.368 180.005 177.584 0.089 0.000 1.186 398 A CA 1.963 54.041 52.037 0.069 0.000 0.624 398 A CB -0.794 18.221 19.000 0.025 0.000 0.822 398 A HN 0.315 nan 8.150 nan 0.000 0.444 399 A N -0.259 122.599 122.820 0.063 0.000 1.835 399 A HA -0.003 4.317 4.320 0.000 0.000 0.215 399 A C 2.136 179.754 177.584 0.057 0.000 1.199 399 A CA 1.780 53.847 52.037 0.050 0.000 0.615 399 A CB -0.943 18.075 19.000 0.030 0.000 0.838 399 A HN 0.972 nan 8.150 nan 0.000 0.444 400 L N -0.320 120.930 121.223 0.044 0.000 2.010 400 L HA -0.293 4.047 4.340 0.000 0.000 0.219 400 L C 2.268 179.146 176.870 0.012 0.000 1.077 400 L CA 2.827 57.674 54.840 0.011 0.000 0.773 400 L CB -1.211 40.839 42.059 -0.015 0.000 0.892 400 L HN 0.576 nan 8.230 nan 0.000 0.436 401 H N -0.126 118.943 119.070 -0.001 0.000 2.355 401 H HA -0.209 4.347 4.556 0.000 0.000 0.293 401 H C 2.081 177.411 175.328 0.003 0.000 1.060 401 H CA 2.265 58.313 56.048 0.000 0.000 1.167 401 H CB -0.639 29.124 29.762 0.002 0.000 1.376 401 H HN 0.531 nan 8.280 nan 0.000 0.549 402 A N 0.020 122.945 122.820 0.175 0.000 1.997 402 A HA -0.228 4.092 4.320 0.000 0.000 0.221 402 A C 2.680 180.298 177.584 0.057 0.000 1.172 402 A CA 2.363 54.456 52.037 0.093 0.000 0.645 402 A CB -1.028 18.009 19.000 0.062 0.000 0.813 402 A HN 0.527 nan 8.150 nan 0.000 0.454 403 T N -0.903 113.677 114.554 0.044 0.000 2.614 403 T HA -0.145 4.205 4.350 0.000 0.000 0.263 403 T C 2.166 176.874 174.700 0.013 0.000 1.055 403 T CA 1.333 63.446 62.100 0.022 0.000 1.162 403 T CB -0.272 68.603 68.868 0.011 0.000 0.863 403 T HN 0.366 nan 8.240 nan 0.000 0.414 404 R N 1.276 121.776 120.500 -0.000 0.000 2.159 404 R HA -0.116 4.224 4.340 0.000 0.000 0.249 404 R C 2.401 178.705 176.300 0.006 0.000 1.136 404 R CA 1.979 58.072 56.100 -0.013 0.000 0.951 404 R CB -1.220 29.052 30.300 -0.047 0.000 0.876 404 R HN 0.453 nan 8.270 nan 0.000 0.440 405 A N -0.514 122.321 122.820 0.026 0.000 2.216 405 A HA 0.077 4.397 4.320 0.000 0.000 0.214 405 A C 2.053 179.651 177.584 0.023 0.000 1.160 405 A CA 1.483 53.539 52.037 0.032 0.000 0.725 405 A CB -0.252 18.780 19.000 0.054 0.000 0.784 405 A HN 0.429 nan 8.150 nan 0.000 0.472 406 A N -0.914 121.918 122.820 0.019 0.000 1.942 406 A HA 0.227 4.547 4.320 0.000 0.000 0.209 406 A C 2.020 179.610 177.584 0.010 0.000 1.214 406 A CA 1.006 53.052 52.037 0.015 0.000 0.686 406 A CB -0.585 18.425 19.000 0.016 0.000 0.871 406 A HN 0.280 nan 8.150 nan 0.000 0.460 407 V N 0.700 120.618 119.914 0.007 0.000 2.324 407 V HA -0.323 3.797 4.120 0.000 0.000 0.250 407 V C 2.398 178.494 176.094 0.003 0.000 1.060 407 V CA 2.506 64.808 62.300 0.003 0.000 1.042 407 V CB -0.876 30.946 31.823 -0.001 0.000 0.650 407 V HN 0.616 nan 8.190 nan 0.000 0.450 408 E N -0.056 120.147 120.200 0.005 0.000 2.006 408 E HA -0.168 4.182 4.350 0.000 0.000 0.192 408 E C 1.573 178.176 176.600 0.005 0.000 0.993 408 E CA 1.414 57.817 56.400 0.005 0.000 0.808 408 E CB -0.053 29.651 29.700 0.007 0.000 0.764 408 E HN 0.657 nan 8.360 nan 0.000 0.449 409 E N -0.253 119.951 120.200 0.006 0.000 2.685 409 E HA 0.250 4.600 4.350 0.000 0.000 0.208 409 E C 0.114 176.718 176.600 0.006 0.000 0.996 409 E CA 0.003 56.406 56.400 0.005 0.000 1.054 409 E CB 1.239 30.941 29.700 0.003 0.000 1.075 409 E HN 0.328 nan 8.360 nan 0.000 0.460 410 G N 1.035 109.840 108.800 0.008 0.000 2.593 410 G HA2 -0.245 3.715 3.960 0.000 0.000 0.237 410 G HA3 -0.245 3.715 3.960 0.000 0.000 0.237 410 G C -0.254 174.653 174.900 0.011 0.000 1.312 410 G CA -0.334 44.772 45.100 0.009 0.000 0.896 410 G HN 0.629 nan 8.290 nan 0.000 0.574 411 V N -3.103 116.819 119.914 0.012 0.000 3.147 411 V HA 0.974 5.094 4.120 0.000 0.000 0.306 411 V C -0.148 175.955 176.094 0.015 0.000 1.209 411 V CA 0.364 62.673 62.300 0.014 0.000 1.023 411 V CB 1.476 33.308 31.823 0.015 0.000 1.059 411 V HN 2.632 nan 8.190 nan 0.000 0.435 412 V N 2.059 121.983 119.914 0.017 0.000 3.120 412 V HA 0.898 5.018 4.120 0.000 0.000 0.303 412 V C 0.483 176.590 176.094 0.022 0.000 1.238 412 V CA -0.247 62.065 62.300 0.019 0.000 1.008 412 V CB 1.857 33.691 31.823 0.017 0.000 1.064 412 V HN 2.672 nan 8.190 nan 0.000 0.434 413 A N 3.705 126.541 122.820 0.027 0.000 2.500 413 A HA 0.401 4.721 4.320 0.000 0.000 0.281 413 A C 1.069 178.668 177.584 0.026 0.000 1.092 413 A CA 1.097 53.152 52.037 0.030 0.000 0.909 413 A CB -1.342 17.681 19.000 0.040 0.000 0.958 413 A HN 2.097 nan 8.150 nan 0.000 0.535 414 G N 1.421 110.234 108.800 0.022 0.000 2.486 414 G HA2 0.514 4.474 3.960 0.000 0.000 0.272 414 G HA3 0.514 4.474 3.960 0.000 0.000 0.272 414 G C 1.251 176.164 174.900 0.021 0.000 1.426 414 G CA -0.051 45.061 45.100 0.020 0.000 1.058 414 G HN 2.233 nan 8.290 nan 0.000 0.531 415 G N -2.249 106.562 108.800 0.019 0.000 2.249 415 G HA2 0.227 4.187 3.960 0.000 0.000 0.273 415 G HA3 0.227 4.187 3.960 0.000 0.000 0.273 415 G C 1.507 176.418 174.900 0.018 0.000 1.036 415 G CA 1.136 46.248 45.100 0.021 0.000 0.824 415 G HN 2.491 nan 8.290 nan 0.000 0.504 416 G N -2.788 106.020 108.800 0.012 0.000 2.253 416 G HA2 -0.193 3.767 3.960 0.000 0.000 0.251 416 G HA3 -0.193 3.767 3.960 0.000 0.000 0.251 416 G C 1.960 176.865 174.900 0.009 0.000 0.998 416 G CA 1.882 46.985 45.100 0.006 0.000 0.621 416 G HN 2.065 nan 8.290 nan 0.000 0.524 417 V N -0.920 119.005 119.914 0.017 0.000 2.270 417 V HA 0.285 4.405 4.120 0.000 0.000 0.245 417 V C 3.099 179.207 176.094 0.024 0.000 1.043 417 V CA 2.307 64.620 62.300 0.022 0.000 1.014 417 V CB -1.760 30.081 31.823 0.030 0.000 0.645 417 V HN 1.715 nan 8.190 nan 0.000 0.447 418 A N 1.594 124.428 122.820 0.023 0.000 1.899 418 A HA -0.302 4.018 4.320 0.000 0.000 0.230 418 A C 2.282 179.877 177.584 0.018 0.000 1.593 418 A CA 3.217 55.267 52.037 0.021 0.000 0.728 418 A CB -1.151 17.860 19.000 0.017 0.000 0.848 418 A HN 0.629 nan 8.150 nan 0.000 0.490 419 L N -0.957 120.275 121.223 0.014 0.000 2.005 419 L HA -0.169 4.171 4.340 0.000 0.000 0.207 419 L C 2.619 179.497 176.870 0.012 0.000 1.072 419 L CA 1.676 56.522 54.840 0.011 0.000 0.744 419 L CB -0.782 41.281 42.059 0.007 0.000 0.895 419 L HN 0.449 nan 8.230 nan 0.000 0.433 420 I N -0.344 120.234 120.570 0.013 0.000 2.315 420 I HA -0.296 3.874 4.170 0.000 0.000 0.251 420 I C 2.810 178.940 176.117 0.022 0.000 1.125 420 I CA 0.879 62.187 61.300 0.014 0.000 1.392 420 I CB -0.441 37.568 38.000 0.014 0.000 1.065 420 I HN 0.280 nan 8.210 nan 0.000 0.424 421 R N 1.511 122.028 120.500 0.028 0.000 2.082 421 R HA -0.109 4.231 4.340 0.000 0.000 0.228 421 R C 2.194 178.509 176.300 0.025 0.000 1.140 421 R CA 1.854 57.975 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 0.092 nan 8.270 nan 0.000 0.430 422 V N 1.289 121.215 119.914 0.020 0.000 2.218 422 V HA -0.347 3.773 4.120 0.000 0.000 0.251 422 V C 2.271 178.373 176.094 0.012 0.000 1.057 422 V CA 2.639 64.947 62.300 0.014 0.000 1.022 422 V CB -1.266 30.563 31.823 0.010 0.000 0.645 422 V HN 0.627 nan 8.190 nan 0.000 0.451 423 A N 0.234 123.060 122.820 0.011 0.000 2.245 423 A HA -0.192 4.128 4.320 0.000 0.000 0.217 423 A C 2.320 179.910 177.584 0.011 0.000 1.171 423 A CA 2.097 54.139 52.037 0.009 0.000 0.688 423 A CB -0.631 18.373 19.000 0.007 0.000 0.781 423 A HN 0.806 nan 8.150 nan 0.000 0.479 424 S N -1.077 114.632 115.700 0.015 0.000 2.478 424 S HA 0.053 4.523 4.470 0.000 0.000 0.222 424 S C 1.661 176.270 174.600 0.014 0.000 1.008 424 S CA 0.696 58.906 58.200 0.016 0.000 0.928 424 S CB -0.010 63.204 63.200 0.023 0.000 0.781 424 S HN 0.622 nan 8.310 nan 0.000 0.518 425 K N 1.431 121.839 120.400 0.013 0.000 2.044 425 K HA 0.269 4.589 4.320 0.000 0.000 0.204 425 K C 1.280 177.885 176.600 0.007 0.000 1.045 425 K CA 0.755 57.049 56.287 0.011 0.000 0.951 425 K CB -0.442 32.064 32.500 0.011 0.000 0.738 425 K HN 0.299 nan 8.250 nan 0.000 0.443 426 L N 1.735 122.962 121.223 0.007 0.000 2.885 426 L HA -0.052 4.288 4.340 0.000 0.000 0.258 426 L C 1.759 178.631 176.870 0.004 0.000 1.146 426 L CA -0.303 54.540 54.840 0.004 0.000 0.922 426 L CB -0.763 41.298 42.059 0.004 0.000 1.138 426 L HN 0.203 nan 8.230 nan 0.000 0.431 427 A N -0.631 122.192 122.820 0.005 0.000 2.172 427 A HA -0.144 4.176 4.320 0.000 0.000 0.216 427 A C 1.764 179.350 177.584 0.003 0.000 1.154 427 A CA 1.208 53.248 52.037 0.004 0.000 0.701 427 A CB -0.160 18.843 19.000 0.005 0.000 0.789 427 A HN 0.396 nan 8.150 nan 0.000 0.465 428 D N -1.186 119.216 120.400 0.003 0.000 2.389 428 D HA 0.102 4.742 4.640 0.000 0.000 0.206 428 D C 0.334 176.635 176.300 0.001 0.000 1.055 428 D CA -0.224 53.777 54.000 0.002 0.000 0.856 428 D CB 0.040 40.841 40.800 0.002 0.000 0.957 428 D HN 0.348 nan 8.370 nan 0.000 0.509 429 L N 2.246 123.470 121.223 0.001 0.000 2.578 429 L HA 0.006 4.346 4.340 0.000 0.000 0.279 429 L C 0.174 177.045 176.870 0.001 0.000 1.227 429 L CA 0.769 55.609 54.840 0.001 0.000 0.900 429 L CB 0.062 42.122 42.059 0.001 0.000 1.144 429 L HN -0.157 nan 8.230 nan 0.000 0.496 430 R N 3.103 123.603 120.500 0.000 0.000 2.817 430 R HA 0.719 5.059 4.340 0.000 0.000 0.268 430 R C -0.263 176.037 176.300 -0.000 0.000 1.027 430 R CA -0.337 55.763 56.100 -0.000 0.000 0.928 430 R CB 1.462 31.762 30.300 -0.000 0.000 1.228 430 R HN 0.795 nan 8.270 nan 0.000 0.469 431 G N -0.364 108.436 108.800 -0.001 0.000 3.212 431 G HA2 0.228 4.188 3.960 0.000 0.000 0.188 431 G HA3 0.228 4.188 3.960 0.000 0.000 0.188 431 G C 0.018 174.917 174.900 -0.001 0.000 1.254 431 G CA -0.185 44.914 45.100 -0.001 0.000 0.957 431 G HN 0.410 nan 8.290 nan 0.000 0.596 432 Q N -0.391 119.408 119.800 -0.001 0.000 2.204 432 Q HA 0.113 4.453 4.340 0.000 0.000 0.198 432 Q C -0.085 175.914 176.000 -0.002 0.000 0.946 432 Q CA 0.695 56.497 55.803 -0.002 0.000 0.859 432 Q CB 0.145 28.881 28.738 -0.002 0.000 0.946 432 Q HN 0.589 nan 8.270 nan 0.000 0.474 433 N N -1.512 117.187 118.700 -0.002 0.000 2.321 433 N HA 0.402 5.142 4.740 0.000 0.000 0.290 433 N C -0.041 175.469 175.510 -0.001 0.000 1.212 433 N CA -0.026 53.023 53.050 -0.002 0.000 0.767 433 N CB 0.718 39.203 38.487 -0.002 0.000 1.494 433 N HN -0.071 nan 8.380 nan 0.000 0.479 434 A N 0.447 123.267 122.820 -0.001 0.000 1.915 434 A HA -0.257 4.063 4.320 0.000 0.000 0.220 434 A C 1.023 178.607 177.584 -0.001 0.000 1.198 434 A CA 2.082 54.118 52.037 -0.001 0.000 0.647 434 A CB -1.009 17.991 19.000 -0.001 0.000 0.825 434 A HN 0.758 nan 8.150 nan 0.000 0.456 435 D N -1.194 119.205 120.400 -0.002 0.000 2.411 435 D HA -0.061 4.579 4.640 0.000 0.000 0.226 435 D C 1.655 177.955 176.300 -0.001 0.000 0.988 435 D CA 1.001 55.000 54.000 -0.002 0.000 0.938 435 D CB -0.032 40.767 40.800 -0.002 0.000 0.883 435 D HN 0.735 nan 8.370 nan 0.000 0.525 436 Q N -1.027 118.772 119.800 -0.001 0.000 2.404 436 Q HA 0.094 4.434 4.340 0.000 0.000 0.262 436 Q C 1.395 177.395 176.000 -0.001 0.000 0.846 436 Q CA -0.230 55.572 55.803 -0.001 0.000 0.978 436 Q CB 0.534 29.271 28.738 -0.001 0.000 1.156 436 Q HN 0.024 nan 8.270 nan 0.000 0.548 437 N N 0.188 118.888 118.700 -0.001 0.000 2.166 437 N HA -0.122 4.618 4.740 0.000 0.000 0.186 437 N C 1.668 177.179 175.510 0.000 0.000 1.019 437 N CA 1.067 54.117 53.050 -0.000 0.000 0.856 437 N CB 0.031 38.517 38.487 -0.000 0.000 0.993 437 N HN 0.047 nan 8.380 nan 0.000 0.426 438 V N 0.670 120.584 119.914 -0.000 0.000 2.453 438 V HA -0.066 4.054 4.120 0.000 0.000 0.247 438 V C 2.301 178.395 176.094 0.000 0.000 1.048 438 V CA 1.721 64.021 62.300 0.000 0.000 1.049 438 V CB -0.995 30.828 31.823 -0.000 0.000 0.672 438 V HN 0.317 nan 8.190 nan 0.000 0.457 439 G N -0.507 108.294 108.800 0.000 0.000 2.535 439 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 439 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 439 G C 1.393 176.294 174.900 0.001 0.000 1.122 439 G CA 0.755 45.856 45.100 0.001 0.000 0.769 439 G HN 0.511 nan 8.290 nan 0.000 0.549 440 I N -0.516 120.054 120.570 0.001 0.000 2.726 440 I HA 0.049 4.219 4.170 0.000 0.000 0.243 440 I C 2.390 178.508 176.117 0.001 0.000 1.082 440 I CA 0.180 61.480 61.300 0.001 0.000 1.447 440 I CB -0.119 37.881 38.000 0.001 0.000 1.250 440 I HN -0.160 nan 8.210 nan 0.000 0.453 441 K N 1.029 121.430 120.400 0.001 0.000 2.163 441 K HA -0.194 4.126 4.320 0.000 0.000 0.210 441 K C 2.069 178.670 176.600 0.002 0.000 1.048 441 K CA 1.216 57.504 56.287 0.001 0.000 0.928 441 K CB -1.014 31.487 32.500 0.001 0.000 0.716 441 K HN 0.196 nan 8.250 nan 0.000 0.459 442 V N 1.262 121.177 119.914 0.001 0.000 2.261 442 V HA -0.257 3.863 4.120 0.000 0.000 0.246 442 V C 2.418 178.514 176.094 0.002 0.000 1.047 442 V CA 2.091 64.392 62.300 0.002 0.000 1.015 442 V CB -0.754 31.070 31.823 0.002 0.000 0.642 442 V HN 0.379 nan 8.190 nan 0.000 0.446 443 A N -0.886 121.936 122.820 0.002 0.000 2.070 443 A HA -0.117 4.203 4.320 0.000 0.000 0.220 443 A C 2.133 179.719 177.584 0.003 0.000 1.159 443 A CA 1.628 53.667 52.037 0.003 0.000 0.656 443 A CB -0.388 18.613 19.000 0.002 0.000 0.800 443 A HN 0.548 nan 8.150 nan 0.000 0.453 444 L N -1.679 119.546 121.223 0.002 0.000 2.071 444 L HA 0.000 4.340 4.340 0.000 0.000 0.201 444 L C 2.630 179.502 176.870 0.002 0.000 1.076 444 L CA 1.189 56.031 54.840 0.003 0.000 0.755 444 L CB -0.561 41.500 42.059 0.003 0.000 0.915 444 L HN 0.367 nan 8.230 nan 0.000 0.445 445 R N 0.938 121.439 120.500 0.002 0.000 2.211 445 R HA -0.167 4.173 4.340 0.000 0.000 0.240 445 R C 1.682 177.982 176.300 -0.000 0.000 1.144 445 R CA 1.289 57.390 56.100 0.001 0.000 0.992 445 R CB -0.088 30.212 30.300 0.000 0.000 0.869 445 R HN 0.373 nan 8.270 nan 0.000 0.462 446 A N -0.376 122.445 122.820 0.001 0.000 2.307 446 A HA 0.128 4.448 4.320 0.000 0.000 0.218 446 A C 1.430 179.015 177.584 0.002 0.000 1.228 446 A CA -0.018 52.020 52.037 0.001 0.000 0.857 446 A CB 0.067 19.069 19.000 0.003 0.000 0.897 446 A HN 0.320 nan 8.150 nan 0.000 0.495 447 M N -1.503 118.098 119.600 0.002 0.000 2.367 447 M HA 0.131 4.611 4.480 0.000 0.000 0.256 447 M C 1.052 177.352 176.300 -0.000 0.000 1.091 447 M CA 0.373 55.675 55.300 0.002 0.000 1.049 447 M CB 0.209 32.811 32.600 0.004 0.000 1.406 447 M HN 0.326 nan 8.290 nan 0.000 0.498 448 E N 1.138 121.336 120.200 -0.002 0.000 2.511 448 E HA 0.037 4.387 4.350 0.000 0.000 0.196 448 E C 1.769 178.362 176.600 -0.013 0.000 1.066 448 E CA 0.237 56.633 56.400 -0.007 0.000 0.871 448 E CB 0.156 29.852 29.700 -0.007 0.000 0.863 448 E HN 0.464 nan 8.360 nan 0.000 0.520 449 A N 2.108 124.922 122.820 -0.009 0.000 1.826 449 A HA -0.059 4.261 4.320 0.000 0.000 0.214 449 A C -0.377 177.198 177.584 -0.015 0.000 1.212 449 A CA 0.748 52.778 52.037 -0.011 0.000 0.605 449 A CB -1.489 17.508 19.000 -0.006 0.000 0.861 449 A HN 0.077 nan 8.150 nan 0.000 0.447 450 P HA -0.218 nan 4.420 nan 0.000 0.219 450 P C 1.672 178.960 177.300 -0.020 0.000 1.158 450 P CA 1.489 64.583 63.100 -0.010 0.000 0.895 450 P CB -0.071 31.628 31.700 -0.003 0.000 0.792 451 L N -0.722 120.487 121.223 -0.025 0.000 1.961 451 L HA -0.098 4.242 4.340 0.000 0.000 0.209 451 L C 2.401 179.230 176.870 -0.067 0.000 1.075 451 L CA 1.767 56.581 54.840 -0.045 0.000 0.749 451 L CB -0.903 41.129 42.059 -0.045 0.000 0.890 451 L HN -0.284 nan 8.230 nan 0.000 0.433 452 R N -0.996 119.468 120.500 -0.061 0.000 2.257 452 R HA -0.306 4.034 4.340 0.000 0.000 0.265 452 R C 2.235 178.499 176.300 -0.061 0.000 1.191 452 R CA 1.886 57.947 56.100 -0.064 0.000 1.010 452 R CB -0.331 29.944 30.300 -0.042 0.000 0.883 452 R HN 0.488 nan 8.270 nan 0.000 0.473 453 Q N 0.532 120.304 119.800 -0.047 0.000 2.013 453 Q HA 0.000 4.340 4.340 0.000 0.000 0.195 453 Q C 1.886 177.859 176.000 -0.044 0.000 0.974 453 Q CA 1.406 57.186 55.803 -0.038 0.000 0.826 453 Q CB -0.058 28.666 28.738 -0.024 0.000 0.895 453 Q HN 0.332 nan 8.270 nan 0.000 0.448 454 I N -0.005 120.539 120.570 -0.043 0.000 2.315 454 I HA -0.236 3.934 4.170 0.000 0.000 0.251 454 I C 1.899 177.978 176.117 -0.064 0.000 1.125 454 I CA 0.835 62.113 61.300 -0.037 0.000 1.392 454 I CB -0.546 37.441 38.000 -0.022 0.000 1.065 454 I HN 0.017 nan 8.210 nan 0.000 0.424 455 V N 0.852 120.694 119.914 -0.120 0.000 2.913 455 V HA -0.187 3.933 4.120 0.000 0.000 0.260 455 V C 2.175 178.202 176.094 -0.111 0.000 1.098 455 V CA 1.235 63.422 62.300 -0.189 0.000 1.121 455 V CB -0.271 31.386 31.823 -0.277 0.000 0.714 455 V HN 0.363 nan 8.190 nan 0.000 0.487 456 L N 0.169 121.349 121.223 -0.072 0.000 2.298 456 L HA 0.190 4.530 4.340 0.000 0.000 0.209 456 L C 1.818 178.670 176.870 -0.029 0.000 1.084 456 L CA 1.306 56.118 54.840 -0.046 0.000 0.816 456 L CB -0.457 41.580 42.059 -0.037 0.000 0.967 456 L HN 0.258 nan 8.230 nan 0.000 0.460 457 N N -1.263 117.422 118.700 -0.026 0.000 2.575 457 N HA -0.057 4.683 4.740 0.000 0.000 0.192 457 N C 0.657 176.163 175.510 -0.007 0.000 1.200 457 N CA 0.703 53.745 53.050 -0.014 0.000 0.897 457 N CB -0.359 38.122 38.487 -0.010 0.000 0.990 457 N HN 0.372 nan 8.380 nan 0.000 0.449 458 C N -1.454 117.840 119.300 -0.011 0.000 3.386 458 C HA 0.395 4.856 4.460 0.000 0.000 0.279 458 C C 1.634 176.624 174.990 -0.000 0.000 1.508 458 C CA -0.387 58.633 59.018 0.003 0.000 1.801 458 C CB -0.469 27.283 27.740 0.021 0.000 2.798 458 C HN 0.478 nan 8.230 nan 0.000 0.605 459 G N 1.806 110.600 108.800 -0.010 0.000 2.200 459 G HA2 -0.217 3.743 3.960 0.000 0.000 0.267 459 G HA3 -0.217 3.743 3.960 0.000 0.000 0.267 459 G C -0.234 174.661 174.900 -0.008 0.000 0.993 459 G CA 0.570 45.665 45.100 -0.008 0.000 0.701 459 G HN 0.580 nan 8.290 nan 0.000 0.524 460 E N 0.955 121.143 120.200 -0.019 0.000 2.156 460 E HA 0.273 4.623 4.350 0.000 0.000 0.279 460 E C 0.445 177.016 176.600 -0.049 0.000 0.965 460 E CA -0.529 55.857 56.400 -0.024 0.000 0.789 460 E CB 0.750 30.436 29.700 -0.023 0.000 1.098 460 E HN 0.578 nan 8.360 nan 0.000 0.397 461 E N 4.309 124.492 120.200 -0.028 0.000 2.757 461 E HA -0.101 4.249 4.350 0.000 0.000 0.238 461 E C -1.558 175.008 176.600 -0.056 0.000 1.057 461 E CA -0.800 55.581 56.400 -0.030 0.000 0.952 461 E CB 0.197 29.891 29.700 -0.010 0.000 0.934 461 E HN 0.212 nan 8.360 nan 0.000 0.518 462 P HA -0.156 nan 4.420 nan 0.000 0.217 462 P C 1.046 178.311 177.300 -0.059 0.000 1.150 462 P CA 0.869 63.916 63.100 -0.090 0.000 0.832 462 P CB 0.293 31.949 31.700 -0.073 0.000 0.787 463 S N -0.371 115.308 115.700 -0.035 0.000 2.393 463 S HA -0.183 4.287 4.470 0.000 0.000 0.234 463 S C 1.920 176.513 174.600 -0.012 0.000 1.064 463 S CA 1.877 60.065 58.200 -0.019 0.000 1.088 463 S CB -1.597 61.596 63.200 -0.011 0.000 0.939 463 S HN -0.002 nan 8.310 nan 0.000 0.448 464 V N 1.186 121.095 119.914 -0.008 0.000 2.278 464 V HA -0.069 4.051 4.120 0.000 0.000 0.238 464 V C 2.346 178.455 176.094 0.025 0.000 1.039 464 V CA 1.193 63.503 62.300 0.016 0.000 1.017 464 V CB -0.986 30.859 31.823 0.038 0.000 0.657 464 V HN 0.360 nan 8.190 nan 0.000 0.462 465 V N 0.760 120.673 119.914 -0.002 0.000 2.353 465 V HA -0.398 3.722 4.120 0.000 0.000 0.260 465 V C 2.599 178.692 176.094 -0.002 0.000 1.091 465 V CA 2.478 64.764 62.300 -0.024 0.000 1.088 465 V CB -1.344 30.246 31.823 -0.388 0.000 0.672 465 V HN 0.593 nan 8.190 nan 0.000 0.455 466 A N 0.258 123.056 122.820 -0.036 0.000 1.832 466 A HA -0.238 4.082 4.320 0.000 0.000 0.214 466 A C 2.052 179.644 177.584 0.013 0.000 1.204 466 A CA 1.866 53.892 52.037 -0.018 0.000 0.606 466 A CB -0.918 18.065 19.000 -0.028 0.000 0.849 466 A HN 0.607 nan 8.150 nan 0.000 0.445 467 N N -0.555 118.152 118.700 0.011 0.000 2.111 467 N HA -0.196 4.544 4.740 0.000 0.000 0.197 467 N C 1.584 177.110 175.510 0.027 0.000 1.011 467 N CA 2.754 55.815 53.050 0.018 0.000 0.880 467 N CB -0.516 37.980 38.487 0.015 0.000 1.031 467 N HN 0.393 nan 8.380 nan 0.000 0.444 468 T N -0.894 113.681 114.554 0.034 0.000 2.857 468 T HA 0.001 4.351 4.350 0.000 0.000 0.266 468 T C 1.825 176.544 174.700 0.031 0.000 1.048 468 T CA 1.040 63.147 62.100 0.013 0.000 1.139 468 T CB -0.205 68.640 68.868 -0.038 0.000 0.874 468 T HN 0.070 nan 8.240 nan 0.000 0.455 469 V N 1.409 121.348 119.914 0.042 0.000 2.626 469 V HA -0.118 4.002 4.120 0.000 0.000 0.252 469 V C 2.381 178.526 176.094 0.085 0.000 1.067 469 V CA 1.431 63.745 62.300 0.024 0.000 1.081 469 V CB -0.430 31.408 31.823 0.024 0.000 0.686 469 V HN 0.450 nan 8.190 nan 0.000 0.468 470 K N 0.436 120.874 120.400 0.063 0.000 2.062 470 K HA -0.034 4.286 4.320 0.000 0.000 0.205 470 K C 1.979 178.620 176.600 0.068 0.000 1.051 470 K CA 1.208 57.530 56.287 0.058 0.000 0.941 470 K CB -0.553 31.967 32.500 0.034 0.000 0.719 470 K HN 0.528 nan 8.250 nan 0.000 0.440 471 G N 0.735 109.573 108.800 0.063 0.000 2.959 471 G HA2 -0.015 3.945 3.960 0.000 0.000 0.203 471 G HA3 -0.015 3.945 3.960 0.000 0.000 0.203 471 G C 0.406 175.337 174.900 0.053 0.000 1.176 471 G CA 0.607 45.735 45.100 0.047 0.000 0.860 471 G HN 0.368 nan 8.290 nan 0.000 0.507 472 G N -0.467 108.393 108.800 0.099 0.000 3.291 472 G HA2 0.623 4.583 3.960 0.000 0.000 0.173 472 G HA3 0.623 4.583 3.960 0.000 0.000 0.173 472 G C -1.334 173.606 174.900 0.067 0.000 1.099 472 G CA 0.120 45.259 45.100 0.065 0.000 0.794 472 G HN 0.402 nan 8.290 nan 0.000 0.651 473 D N -3.031 117.421 120.400 0.086 0.000 2.807 473 D HA 0.528 5.168 4.640 0.000 0.000 0.279 473 D C 0.383 176.735 176.300 0.087 0.000 1.247 473 D CA 0.679 54.721 54.000 0.071 0.000 0.749 473 D CB 0.383 41.197 40.800 0.024 0.000 1.264 473 D HN 1.971 nan 8.370 nan 0.000 0.421 474 G N 0.141 108.983 108.800 0.070 0.000 2.542 474 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 474 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 474 G C -0.206 174.755 174.900 0.102 0.000 1.286 474 G CA 0.017 45.160 45.100 0.071 0.000 0.904 474 G HN 0.789 nan 8.290 nan 0.000 0.577 475 N N -0.013 118.750 118.700 0.105 0.000 2.322 475 N HA 0.181 4.921 4.740 0.000 0.000 0.216 475 N C 0.067 175.674 175.510 0.162 0.000 1.144 475 N CA -0.164 52.949 53.050 0.106 0.000 0.830 475 N CB 0.170 38.702 38.487 0.076 0.000 1.034 475 N HN 0.488 nan 8.380 nan 0.000 0.484 476 Y N 1.427 121.755 120.300 0.046 0.000 2.537 476 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 476 Y C 0.571 176.534 175.900 0.104 0.000 1.066 476 Y CA -0.233 57.907 58.100 0.065 0.000 1.357 476 Y CB 0.028 38.513 38.460 0.042 0.000 1.175 476 Y HN -0.030 nan 8.280 nan 0.000 0.525 477 G N 4.612 113.328 108.800 -0.139 0.000 3.247 477 G HA2 0.313 4.273 3.960 0.000 0.000 0.226 477 G HA3 0.313 4.273 3.960 0.000 0.000 0.226 477 G C -2.211 172.663 174.900 -0.043 0.000 1.220 477 G CA -0.879 44.147 45.100 -0.122 0.000 0.875 477 G HN 0.602 nan 8.290 nan 0.000 0.606 478 Y N 0.871 121.098 120.300 -0.122 0.000 2.373 478 Y HA 0.554 5.104 4.550 0.000 0.000 0.336 478 Y C -0.595 175.185 175.900 -0.200 0.000 0.979 478 Y CA -1.203 56.742 58.100 -0.258 0.000 1.080 478 Y CB 1.789 40.052 38.460 -0.329 0.000 1.190 478 Y HN 0.446 nan 8.280 nan 0.000 0.446 479 N N 4.429 122.859 118.700 -0.450 0.000 2.430 479 N HA 0.207 4.947 4.740 0.000 0.000 0.265 479 N C 0.535 175.861 175.510 -0.306 0.000 1.100 479 N CA 0.765 53.656 53.050 -0.266 0.000 0.961 479 N CB 1.816 40.154 38.487 -0.249 0.000 1.075 479 N HN 0.978 nan 8.380 nan 0.000 0.478 480 A N 4.552 127.392 122.820 0.032 0.000 1.858 480 A HA -0.106 4.214 4.320 0.000 0.000 0.216 480 A C 2.069 179.663 177.584 0.017 0.000 1.190 480 A CA 2.021 54.149 52.037 0.152 0.000 0.617 480 A CB -1.044 18.019 19.000 0.105 0.000 0.827 480 A HN 0.760 nan 8.150 nan 0.000 0.443 481 A N -0.458 122.342 122.820 -0.033 0.000 1.865 481 A HA -0.143 4.177 4.320 0.000 0.000 0.217 481 A C 2.479 180.013 177.584 -0.084 0.000 1.191 481 A CA 2.872 54.882 52.037 -0.045 0.000 0.623 481 A CB -1.488 17.489 19.000 -0.037 0.000 0.826 481 A HN 0.888 nan 8.150 nan 0.000 0.444 482 T N -3.512 110.959 114.554 -0.137 0.000 3.055 482 T HA 0.034 4.384 4.350 0.000 0.000 0.265 482 T C 0.539 175.104 174.700 -0.224 0.000 1.111 482 T CA 1.086 63.093 62.100 -0.155 0.000 1.118 482 T CB -0.389 68.388 68.868 -0.151 0.000 0.909 482 T HN 0.594 nan 8.240 nan 0.000 0.501 483 E N 0.516 120.498 120.200 -0.364 0.000 2.971 483 E HA -0.130 4.220 4.350 0.000 0.000 0.278 483 E C -0.777 175.461 176.600 -0.603 0.000 1.009 483 E CA 0.787 56.905 56.400 -0.471 0.000 0.862 483 E CB -1.134 28.475 29.700 -0.151 0.000 1.436 483 E HN 0.691 nan 8.360 nan 0.000 0.434 484 E N -0.479 119.324 120.200 -0.661 0.000 2.317 484 E HA 0.402 4.752 4.350 0.000 0.000 0.270 484 E C -0.240 176.051 176.600 -0.515 0.000 0.885 484 E CA -0.627 55.502 56.400 -0.451 0.000 0.760 484 E CB 1.000 30.592 29.700 -0.179 0.000 1.227 484 E HN -0.014 nan 8.360 nan 0.000 0.434 485 Y N 0.440 120.623 120.300 -0.195 0.000 2.314 485 Y HA 0.583 5.133 4.550 -0.000 0.000 0.359 485 Y C 1.496 177.385 175.900 -0.018 0.000 1.360 485 Y CA 0.769 58.783 58.100 -0.143 0.000 1.697 485 Y CB 0.585 38.993 38.460 -0.085 0.000 1.630 485 Y HN 0.724 nan 8.280 nan 0.000 0.583 486 G N -0.260 108.707 108.800 0.277 0.000 2.325 486 G HA2 -0.128 3.832 3.960 0.000 0.000 0.285 486 G HA3 -0.128 3.832 3.960 0.000 0.000 0.285 486 G C -1.635 173.412 174.900 0.245 0.000 1.303 486 G CA -1.041 44.231 45.100 0.287 0.000 0.970 486 G HN 0.633 nan 8.290 nan 0.000 0.490 487 N N 1.286 120.087 118.700 0.170 0.000 2.399 487 N HA 0.137 4.877 4.740 0.000 0.000 0.259 487 N C 1.915 177.472 175.510 0.078 0.000 1.160 487 N CA -0.420 52.708 53.050 0.129 0.000 0.946 487 N CB 0.564 39.106 38.487 0.092 0.000 1.156 487 N HN 0.438 nan 8.380 nan 0.000 0.489 488 M N 3.356 122.998 119.600 0.070 0.000 2.202 488 M HA -0.169 4.311 4.480 0.000 0.000 0.262 488 M C 1.489 177.809 176.300 0.033 0.000 1.063 488 M CA 0.986 56.309 55.300 0.040 0.000 1.097 488 M CB -0.462 32.161 32.600 0.038 0.000 1.382 488 M HN 0.540 nan 8.290 nan 0.000 0.413 489 I N 0.225 120.818 120.570 0.039 0.000 2.233 489 I HA -0.216 3.954 4.170 0.000 0.000 0.243 489 I C 1.917 178.048 176.117 0.024 0.000 1.093 489 I CA 1.262 62.579 61.300 0.029 0.000 1.380 489 I CB -1.339 36.679 38.000 0.030 0.000 1.067 489 I HN 0.218 nan 8.210 nan 0.000 0.413 490 D N 0.803 121.220 120.400 0.028 0.000 2.117 490 D HA -0.145 4.495 4.640 0.000 0.000 0.197 490 D C 2.195 178.505 176.300 0.016 0.000 0.987 490 D CA 1.125 55.138 54.000 0.023 0.000 0.829 490 D CB -0.156 40.660 40.800 0.027 0.000 0.961 490 D HN 0.288 nan 8.370 nan 0.000 0.460 491 M N -0.369 119.240 119.600 0.016 0.000 2.700 491 M HA 0.042 4.522 4.480 0.000 0.000 0.249 491 M C 1.073 177.373 176.300 0.001 0.000 1.082 491 M CA 0.780 56.083 55.300 0.004 0.000 1.077 491 M CB -0.018 32.580 32.600 -0.003 0.000 1.477 491 M HN 0.094 nan 8.290 nan 0.000 0.529 492 G N 1.932 110.736 108.800 0.007 0.000 2.160 492 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 492 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 492 G C 0.033 174.936 174.900 0.006 0.000 1.008 492 G CA -0.170 44.934 45.100 0.006 0.000 0.724 492 G HN 0.535 nan 8.290 nan 0.000 0.514 493 I N 0.875 121.450 120.570 0.008 0.000 2.347 493 I HA 0.569 4.739 4.170 0.000 0.000 0.283 493 I C 0.137 176.263 176.117 0.015 0.000 1.058 493 I CA -0.830 60.475 61.300 0.009 0.000 1.202 493 I CB 0.595 38.599 38.000 0.007 0.000 1.386 493 I HN 0.256 nan 8.210 nan 0.000 0.475 494 L N 3.739 124.971 121.223 0.015 0.000 2.710 494 L HA 0.706 5.046 4.340 0.000 0.000 0.260 494 L C -1.705 175.175 176.870 0.016 0.000 0.993 494 L CA -0.799 54.051 54.840 0.017 0.000 0.877 494 L CB 1.787 43.856 42.059 0.018 0.000 1.461 494 L HN 0.107 nan 8.230 nan 0.000 0.413 495 D N -0.149 120.261 120.400 0.017 0.000 2.619 495 D HA 0.517 5.157 4.640 0.000 0.000 0.241 495 D C -2.813 173.498 176.300 0.018 0.000 1.087 495 D CA -1.275 52.736 54.000 0.018 0.000 0.851 495 D CB 2.188 42.998 40.800 0.017 0.000 1.474 495 D HN 0.352 nan 8.370 nan 0.000 0.478 496 P HA -0.011 nan 4.420 nan 0.000 0.267 496 P C 0.884 178.194 177.300 0.017 0.000 1.201 496 P CA 0.190 63.302 63.100 0.020 0.000 0.775 496 P CB 0.618 32.334 31.700 0.027 0.000 0.854 497 T N 1.207 115.769 114.554 0.014 0.000 2.737 497 T HA -0.149 4.201 4.350 0.000 0.000 0.265 497 T C 1.640 176.344 174.700 0.006 0.000 1.038 497 T CA 1.099 63.205 62.100 0.009 0.000 1.144 497 T CB -0.385 68.487 68.868 0.007 0.000 0.866 497 T HN 0.482 nan 8.240 nan 0.000 0.434 498 K N 0.898 121.303 120.400 0.008 0.000 2.049 498 K HA -0.237 4.083 4.320 0.000 0.000 0.219 498 K C 2.389 178.994 176.600 0.007 0.000 1.056 498 K CA 2.280 58.571 56.287 0.006 0.000 0.946 498 K CB -0.664 31.847 32.500 0.018 0.000 0.723 498 K HN 0.314 nan 8.250 nan 0.000 0.453 499 V N -0.230 119.696 119.914 0.019 0.000 2.261 499 V HA -0.199 3.921 4.120 0.000 0.000 0.246 499 V C 1.781 177.885 176.094 0.016 0.000 1.047 499 V CA 2.582 64.897 62.300 0.024 0.000 1.015 499 V CB -1.093 30.747 31.823 0.029 0.000 0.642 499 V HN 0.437 nan 8.190 nan 0.000 0.446 500 T N 0.090 114.651 114.554 0.012 0.000 2.946 500 T HA -0.152 4.198 4.350 0.000 0.000 0.271 500 T C 1.786 176.485 174.700 -0.001 0.000 1.104 500 T CA 1.973 64.078 62.100 0.009 0.000 1.114 500 T CB -0.384 68.490 68.868 0.009 0.000 0.867 500 T HN 0.700 nan 8.240 nan 0.000 0.513 501 R N 0.836 121.329 120.500 -0.012 0.000 2.046 501 R HA 0.017 4.357 4.340 0.000 0.000 0.223 501 R C 2.632 178.896 176.300 -0.060 0.000 1.179 501 R CA 1.229 57.308 56.100 -0.034 0.000 0.952 501 R CB -0.499 29.776 30.300 -0.041 0.000 0.843 501 R HN 0.142 nan 8.270 nan 0.000 0.439 502 S N 0.962 116.619 115.700 -0.071 0.000 2.390 502 S HA -0.307 4.163 4.470 0.000 0.000 0.234 502 S C 2.047 176.628 174.600 -0.031 0.000 1.063 502 S CA 1.792 59.918 58.200 -0.123 0.000 1.108 502 S CB -0.618 62.579 63.200 -0.005 0.000 0.975 502 S HN 0.612 nan 8.310 nan 0.000 0.442 503 A N 0.788 123.634 122.820 0.044 0.000 1.917 503 A HA -0.117 4.203 4.320 0.000 0.000 0.219 503 A C 2.140 179.753 177.584 0.048 0.000 1.182 503 A CA 1.784 53.866 52.037 0.075 0.000 0.633 503 A CB -0.666 18.364 19.000 0.051 0.000 0.819 503 A HN 0.441 nan 8.150 nan 0.000 0.448 504 L N -0.448 120.779 121.223 0.007 0.000 2.156 504 L HA -0.127 4.213 4.340 0.000 0.000 0.208 504 L C 2.395 179.258 176.870 -0.012 0.000 1.095 504 L CA 2.006 56.846 54.840 0.000 0.000 0.770 504 L CB -0.531 41.522 42.059 -0.010 0.000 0.914 504 L HN 0.513 nan 8.230 nan 0.000 0.439 505 Q N -1.769 117.995 119.800 -0.061 0.000 2.008 505 Q HA -0.161 4.179 4.340 0.000 0.000 0.196 505 Q C 2.189 178.176 176.000 -0.022 0.000 0.973 505 Q CA 1.587 57.333 55.803 -0.095 0.000 0.826 505 Q CB -0.479 28.124 28.738 -0.226 0.000 0.894 505 Q HN 0.408 nan 8.270 nan 0.000 0.439 506 Y N 1.092 121.394 120.300 0.003 0.000 2.151 506 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 506 Y C 2.465 178.365 175.900 0.001 0.000 1.166 506 Y CA 0.967 59.068 58.100 0.002 0.000 1.163 506 Y CB -0.989 37.472 38.460 0.002 0.000 0.974 506 Y HN 0.187 nan 8.280 nan 0.000 0.511 507 A N -0.047 122.870 122.820 0.161 0.000 1.883 507 A HA -0.163 4.157 4.320 0.000 0.000 0.217 507 A C 2.547 180.171 177.584 0.066 0.000 1.186 507 A CA 2.178 54.269 52.037 0.089 0.000 0.624 507 A CB -1.305 17.730 19.000 0.059 0.000 0.822 507 A HN 0.406 nan 8.150 nan 0.000 0.444 508 A N -0.670 122.182 122.820 0.054 0.000 1.865 508 A HA -0.150 4.170 4.320 0.000 0.000 0.217 508 A C 2.460 180.071 177.584 0.045 0.000 1.191 508 A CA 2.415 54.473 52.037 0.035 0.000 0.623 508 A CB -1.266 17.744 19.000 0.017 0.000 0.826 508 A HN 0.683 nan 8.150 nan 0.000 0.444 509 S N -0.647 115.094 115.700 0.069 0.000 2.427 509 S HA -0.224 4.246 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 2.371 60.616 58.200 0.075 0.000 1.154 509 S CB -0.923 62.360 63.200 0.139 0.000 1.093 509 S HN 0.400 nan 8.310 nan 0.000 0.422 510 V N 2.802 122.752 119.914 0.060 0.000 2.215 510 V HA -0.282 3.838 4.120 0.000 0.000 0.249 510 V C 2.923 179.031 176.094 0.025 0.000 1.054 510 V CA 2.404 64.725 62.300 0.035 0.000 1.012 510 V CB -1.690 30.150 31.823 0.028 0.000 0.639 510 V HN 0.741 nan 8.190 nan 0.000 0.448 511 A N 0.198 123.033 122.820 0.025 0.000 1.954 511 A HA -0.290 4.030 4.320 0.000 0.000 0.222 511 A C 2.355 179.947 177.584 0.014 0.000 1.199 511 A CA 2.725 54.773 52.037 0.017 0.000 0.657 511 A CB -1.541 17.469 19.000 0.017 0.000 0.823 511 A HN 0.657 nan 8.150 nan 0.000 0.463 512 G N -0.207 108.603 108.800 0.017 0.000 2.587 512 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 512 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 512 G C 1.516 176.422 174.900 0.010 0.000 1.240 512 G CA 1.192 46.299 45.100 0.013 0.000 0.794 512 G HN 0.500 nan 8.290 nan 0.000 0.580 513 L N -0.202 121.028 121.223 0.013 0.000 2.054 513 L HA -0.276 4.064 4.340 0.000 0.000 0.220 513 L C 3.149 180.021 176.870 0.003 0.000 1.081 513 L CA 1.944 56.789 54.840 0.009 0.000 0.780 513 L CB -0.594 41.472 42.059 0.011 0.000 0.893 513 L HN 0.276 nan 8.230 nan 0.000 0.438 514 M N -0.590 119.012 119.600 0.003 0.000 2.159 514 M HA -0.183 4.297 4.480 0.000 0.000 0.263 514 M C 2.195 178.493 176.300 -0.003 0.000 1.063 514 M CA 1.722 57.021 55.300 -0.002 0.000 1.110 514 M CB -0.323 32.276 32.600 -0.002 0.000 1.374 514 M HN 0.231 nan 8.290 nan 0.000 0.411 515 I N -0.386 120.184 120.570 -0.000 0.000 2.830 515 I HA -0.134 4.036 4.170 0.000 0.000 0.263 515 I C 1.267 177.383 176.117 -0.002 0.000 1.230 515 I CA 0.936 62.236 61.300 -0.001 0.000 1.480 515 I CB -0.569 37.432 38.000 0.001 0.000 1.095 515 I HN 0.324 nan 8.210 nan 0.000 0.455 516 T N -2.664 111.889 114.554 -0.002 0.000 3.313 516 T HA 0.278 4.628 4.350 0.000 0.000 0.263 516 T C 0.201 174.898 174.700 -0.005 0.000 0.983 516 T CA -0.405 61.693 62.100 -0.004 0.000 0.963 516 T CB -0.182 68.685 68.868 -0.002 0.000 1.141 516 T HN -0.108 nan 8.240 nan 0.000 0.526 517 T N 1.509 116.060 114.554 -0.005 0.000 2.807 517 T HA 0.453 4.803 4.350 0.000 0.000 0.279 517 T C 0.282 174.982 174.700 -0.001 0.000 0.993 517 T CA -0.636 61.461 62.100 -0.005 0.000 0.970 517 T CB 2.102 70.963 68.868 -0.012 0.000 0.950 517 T HN 0.087 nan 8.240 nan 0.000 0.441 518 E N 0.390 120.596 120.200 0.011 0.000 2.514 518 E HA 0.187 4.537 4.350 0.000 0.000 0.215 518 E C -0.009 176.666 176.600 0.125 0.000 0.946 518 E CA 0.107 56.525 56.400 0.031 0.000 1.038 518 E CB 0.900 30.590 29.700 -0.017 0.000 1.069 518 E HN 0.559 nan 8.360 nan 0.000 0.503 519 C N 0.958 120.328 119.300 0.118 0.000 2.782 519 C HA 0.679 5.139 4.460 0.000 0.000 0.328 519 C C -1.293 173.722 174.990 0.041 0.000 1.145 519 C CA -0.596 58.558 59.018 0.228 0.000 1.358 519 C CB 0.343 28.297 27.740 0.358 0.000 1.841 519 C HN 0.101 nan 8.230 nan 0.000 0.477 520 M N 5.350 124.897 119.600 -0.089 0.000 2.326 520 M HA 0.558 5.038 4.480 0.000 0.000 0.306 520 M C -1.154 175.083 176.300 -0.105 0.000 1.054 520 M CA -0.631 54.561 55.300 -0.181 0.000 0.922 520 M CB 2.118 34.428 32.600 -0.484 0.000 1.632 520 M HN 0.367 nan 8.290 nan 0.000 0.436 521 V N 1.763 121.692 119.914 0.026 0.000 2.380 521 V HA 0.504 4.624 4.120 0.000 0.000 0.286 521 V C -0.339 175.843 176.094 0.147 0.000 1.015 521 V CA -0.309 62.047 62.300 0.093 0.000 0.834 521 V CB 1.738 33.601 31.823 0.066 0.000 1.009 521 V HN 0.971 nan 8.190 nan 0.000 0.428 522 T N 2.444 117.132 114.554 0.222 0.000 2.907 522 T HA 0.484 4.834 4.350 0.000 0.000 0.290 522 T C -0.503 174.221 174.700 0.039 0.000 1.066 522 T CA -0.474 61.708 62.100 0.137 0.000 1.012 522 T CB 1.779 70.747 68.868 0.167 0.000 1.184 522 T HN 0.635 nan 8.240 nan 0.000 0.522 523 D N 0.936 121.335 120.400 -0.002 0.000 2.354 523 D HA 0.303 4.943 4.640 0.000 0.000 0.238 523 D C -0.283 175.975 176.300 -0.070 0.000 1.250 523 D CA -0.053 53.931 54.000 -0.027 0.000 0.911 523 D CB 0.269 41.053 40.800 -0.027 0.000 1.163 523 D HN 0.179 nan 8.370 nan 0.000 0.456 524 L N 2.289 123.475 121.223 -0.062 0.000 2.350 524 L HA 0.279 4.619 4.340 0.000 0.000 0.275 524 L C -1.767 175.049 176.870 -0.090 0.000 1.099 524 L CA -1.930 52.861 54.840 -0.082 0.000 0.808 524 L CB 0.826 42.852 42.059 -0.054 0.000 1.149 524 L HN 0.313 nan 8.230 nan 0.000 0.442 525 P HA -0.073 nan 4.420 nan 0.000 0.314 525 P C -0.821 176.438 177.300 -0.069 0.000 1.521 525 P CA 0.788 63.827 63.100 -0.102 0.000 0.754 525 P CB -0.232 31.398 31.700 -0.118 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 -0.036 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543