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 1svt_1_J DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 A N 3.365 126.181 122.820 -0.006 0.000 2.567 3 A HA 0.478 4.798 4.320 0.000 0.000 0.240 3 A C 0.493 178.071 177.584 -0.011 0.000 1.053 3 A CA 0.501 52.536 52.037 -0.003 0.000 0.755 3 A CB -0.031 18.969 19.000 0.001 0.000 0.978 3 A HN 0.640 nan 8.150 nan 0.000 0.507 4 K N 1.498 121.893 120.400 -0.008 0.000 2.168 4 K HA 0.455 4.775 4.320 0.000 0.000 0.239 4 K C -0.959 175.639 176.600 -0.004 0.000 0.999 4 K CA -0.722 55.553 56.287 -0.021 0.000 0.900 4 K CB 1.072 33.558 32.500 -0.023 0.000 1.111 4 K HN 0.716 nan 8.250 nan 0.000 0.452 5 D N 0.692 121.086 120.400 -0.009 0.000 2.391 5 D HA 0.331 4.971 4.640 0.000 0.000 0.245 5 D C -1.325 175.035 176.300 0.100 0.000 1.069 5 D CA -0.620 53.414 54.000 0.057 0.000 0.831 5 D CB 1.391 42.236 40.800 0.075 0.000 1.204 5 D HN 0.046 nan 8.370 nan 0.000 0.503 6 V N 4.076 124.021 119.914 0.053 0.000 2.495 6 V HA 0.456 4.576 4.120 0.000 0.000 0.298 6 V C 0.162 176.113 176.094 -0.239 0.000 1.031 6 V CA -0.731 61.512 62.300 -0.095 0.000 0.871 6 V CB 1.777 33.487 31.823 -0.190 0.000 0.988 6 V HN 0.417 nan 8.190 nan 0.000 0.432 7 K N 3.112 123.308 120.400 -0.339 0.000 2.318 7 K HA 0.746 5.066 4.320 0.000 0.000 0.249 7 K C -1.646 174.599 176.600 -0.592 0.000 0.942 7 K CA -0.475 55.534 56.287 -0.464 0.000 0.808 7 K CB 1.962 34.071 32.500 -0.653 0.000 1.189 7 K HN 0.494 nan 8.250 nan 0.000 0.428 8 F N 0.815 120.721 119.950 -0.072 0.000 2.546 8 F HA 0.419 4.946 4.527 -0.000 0.000 0.320 8 F C 1.169 176.939 175.800 -0.051 0.000 1.076 8 F CA 0.148 58.122 58.000 -0.042 0.000 0.928 8 F CB 2.020 41.006 39.000 -0.024 0.000 1.189 8 F HN 0.830 nan 8.300 nan 0.000 0.465 9 G N 2.462 111.382 108.800 0.200 0.000 2.634 9 G HA2 -0.490 3.470 3.960 0.000 0.000 0.318 9 G HA3 -0.490 3.470 3.960 0.000 0.000 0.318 9 G C 1.027 175.953 174.900 0.043 0.000 1.207 9 G CA 1.151 46.313 45.100 0.103 0.000 0.987 9 G HN 0.716 nan 8.290 nan 0.000 0.547 10 N N 1.082 119.798 118.700 0.027 0.000 2.043 10 N HA -0.065 4.675 4.740 0.000 0.000 0.193 10 N C 1.854 177.348 175.510 -0.027 0.000 1.037 10 N CA 2.292 55.342 53.050 0.001 0.000 0.851 10 N CB -0.316 38.171 38.487 -0.000 0.000 1.027 10 N HN 0.551 nan 8.380 nan 0.000 0.422 11 D N 0.147 120.523 120.400 -0.041 0.000 2.116 11 D HA -0.162 4.478 4.640 0.000 0.000 0.193 11 D C 1.810 178.012 176.300 -0.163 0.000 0.998 11 D CA 1.426 55.365 54.000 -0.100 0.000 0.836 11 D CB -0.812 39.915 40.800 -0.121 0.000 0.951 11 D HN 0.399 nan 8.370 nan 0.000 0.449 12 A N 0.828 123.552 122.820 -0.161 0.000 1.948 12 A HA -0.229 4.091 4.320 0.000 0.000 0.220 12 A C 2.201 179.728 177.584 -0.095 0.000 1.177 12 A CA 1.591 53.517 52.037 -0.185 0.000 0.636 12 A CB -0.421 18.511 19.000 -0.113 0.000 0.815 12 A HN 0.148 nan 8.150 nan 0.000 0.449 13 R N -1.287 119.182 120.500 -0.050 0.000 2.080 13 R HA 0.046 4.386 4.340 0.000 0.000 0.222 13 R C 2.060 178.346 176.300 -0.024 0.000 1.107 13 R CA 1.011 57.099 56.100 -0.020 0.000 0.980 13 R CB -0.490 29.807 30.300 -0.005 0.000 0.879 13 R HN 0.348 nan 8.270 nan 0.000 0.439 14 V N 1.842 121.734 119.914 -0.037 0.000 2.324 14 V HA -0.301 3.819 4.120 0.000 0.000 0.250 14 V C 2.109 178.184 176.094 -0.032 0.000 1.060 14 V CA 1.737 64.018 62.300 -0.032 0.000 1.042 14 V CB -0.330 31.470 31.823 -0.037 0.000 0.650 14 V HN 0.190 nan 8.190 nan 0.000 0.450 15 K N -0.657 119.707 120.400 -0.060 0.000 2.009 15 K HA -0.127 4.193 4.320 0.000 0.000 0.210 15 K C 2.061 178.671 176.600 0.017 0.000 1.049 15 K CA 1.691 57.960 56.287 -0.030 0.000 0.929 15 K CB -0.757 31.696 32.500 -0.079 0.000 0.714 15 K HN 0.379 nan 8.250 nan 0.000 0.440 16 M N 0.086 119.696 119.600 0.017 0.000 2.202 16 M HA -0.180 4.300 4.480 0.000 0.000 0.262 16 M C 1.893 178.207 176.300 0.023 0.000 1.063 16 M CA 1.034 56.355 55.300 0.035 0.000 1.097 16 M CB -0.108 32.511 32.600 0.032 0.000 1.382 16 M HN 0.061 nan 8.290 nan 0.000 0.413 17 L N 0.249 121.479 121.223 0.012 0.000 2.072 17 L HA -0.130 4.210 4.340 0.000 0.000 0.205 17 L C 2.302 179.179 176.870 0.012 0.000 1.079 17 L CA 1.784 56.630 54.840 0.010 0.000 0.752 17 L CB -0.544 41.517 42.059 0.005 0.000 0.906 17 L HN 0.161 nan 8.230 nan 0.000 0.436 18 R N -0.368 120.139 120.500 0.012 0.000 2.081 18 R HA -0.083 4.257 4.340 0.000 0.000 0.235 18 R C 2.209 178.520 176.300 0.018 0.000 1.131 18 R CA 1.196 57.304 56.100 0.013 0.000 0.960 18 R CB -1.239 29.069 30.300 0.014 0.000 0.856 18 R HN 0.555 nan 8.270 nan 0.000 0.436 19 G N 1.200 110.016 108.800 0.026 0.000 2.491 19 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 19 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 19 G C 1.469 176.380 174.900 0.019 0.000 1.180 19 G CA 1.076 46.192 45.100 0.027 0.000 0.774 19 G HN 0.292 nan 8.290 nan 0.000 0.562 20 V N 0.920 120.844 119.914 0.018 0.000 2.358 20 V HA -0.178 3.942 4.120 0.000 0.000 0.246 20 V C 2.273 178.374 176.094 0.010 0.000 1.047 20 V CA 2.746 65.054 62.300 0.013 0.000 1.035 20 V CB -0.770 31.061 31.823 0.014 0.000 0.658 20 V HN 0.516 nan 8.190 nan 0.000 0.452 21 N N -0.371 118.336 118.700 0.011 0.000 2.061 21 N HA -0.188 4.552 4.740 0.000 0.000 0.193 21 N C 1.806 177.320 175.510 0.007 0.000 1.030 21 N CA 1.862 54.917 53.050 0.008 0.000 0.856 21 N CB -0.274 38.218 38.487 0.008 0.000 1.023 21 N HN 0.436 nan 8.380 nan 0.000 0.424 22 V N 1.931 121.849 119.914 0.008 0.000 2.255 22 V HA -0.250 3.870 4.120 0.000 0.000 0.247 22 V C 2.277 178.373 176.094 0.004 0.000 1.051 22 V CA 1.431 63.735 62.300 0.006 0.000 1.018 22 V CB -0.690 31.138 31.823 0.008 0.000 0.641 22 V HN 0.422 nan 8.190 nan 0.000 0.445 23 L N 0.110 121.335 121.223 0.004 0.000 1.997 23 L HA -0.283 4.057 4.340 0.000 0.000 0.216 23 L C 2.476 179.346 176.870 0.001 0.000 1.074 23 L CA 2.754 57.595 54.840 0.001 0.000 0.763 23 L CB -0.775 41.284 42.059 0.001 0.000 0.890 23 L HN 0.416 nan 8.230 nan 0.000 0.434 24 A N -1.008 121.814 122.820 0.003 0.000 1.968 24 A HA -0.191 4.129 4.320 0.000 0.000 0.217 24 A C 1.737 179.322 177.584 0.002 0.000 1.169 24 A CA 1.528 53.567 52.037 0.003 0.000 0.638 24 A CB -0.437 18.566 19.000 0.005 0.000 0.812 24 A HN 0.504 nan 8.150 nan 0.000 0.446 25 D N -0.105 120.297 120.400 0.003 0.000 2.269 25 D HA 0.082 4.722 4.640 0.000 0.000 0.208 25 D C 2.020 178.321 176.300 0.002 0.000 0.963 25 D CA 1.185 55.187 54.000 0.003 0.000 0.864 25 D CB -0.076 40.726 40.800 0.003 0.000 0.936 25 D HN 0.438 nan 8.370 nan 0.000 0.505 26 A N 0.127 122.947 122.820 0.001 0.000 1.887 26 A HA -0.010 4.310 4.320 0.000 0.000 0.212 26 A C 2.224 179.807 177.584 -0.001 0.000 1.198 26 A CA 0.516 52.553 52.037 -0.000 0.000 0.628 26 A CB -0.543 18.456 19.000 -0.001 0.000 0.847 26 A HN 0.152 nan 8.150 nan 0.000 0.449 27 V N 1.286 121.199 119.914 -0.002 0.000 2.871 27 V HA -0.139 3.981 4.120 0.000 0.000 0.256 27 V C 2.343 178.435 176.094 -0.003 0.000 1.082 27 V CA 2.201 64.499 62.300 -0.004 0.000 1.105 27 V CB -0.528 31.291 31.823 -0.006 0.000 0.713 27 V HN 0.774 nan 8.190 nan 0.000 0.473 28 K N 0.459 120.859 120.400 -0.000 0.000 2.432 28 K HA -0.007 4.313 4.320 0.000 0.000 0.196 28 K C 1.445 178.046 176.600 0.001 0.000 1.038 28 K CA 1.532 57.820 56.287 0.001 0.000 0.986 28 K CB -0.263 32.239 32.500 0.003 0.000 0.782 28 K HN 0.501 nan 8.250 nan 0.000 0.485 29 V N -0.333 119.582 119.914 0.001 0.000 3.573 29 V HA 0.019 4.139 4.120 0.000 0.000 0.270 29 V C 1.442 177.536 176.094 0.000 0.000 1.221 29 V CA 0.987 63.287 62.300 0.001 0.000 1.163 29 V CB -0.781 31.043 31.823 0.001 0.000 0.847 29 V HN 0.459 nan 8.190 nan 0.000 0.468 30 T N -3.594 110.959 114.554 -0.001 0.000 3.085 30 T HA 0.256 4.606 4.350 0.000 0.000 0.264 30 T C 1.293 175.990 174.700 -0.004 0.000 1.019 30 T CA 0.283 62.381 62.100 -0.003 0.000 0.910 30 T CB 0.607 69.472 68.868 -0.005 0.000 1.059 30 T HN 0.287 nan 8.240 nan 0.000 0.542 31 L N 2.901 124.124 121.223 -0.001 0.000 1.988 31 L HA 0.379 4.719 4.340 0.000 0.000 0.207 31 L C 1.707 178.576 176.870 -0.002 0.000 1.071 31 L CA 1.508 56.348 54.840 -0.001 0.000 0.744 31 L CB -1.431 40.630 42.059 0.003 0.000 0.893 31 L HN 0.427 nan 8.230 nan 0.000 0.433 32 G N -0.361 108.439 108.800 0.000 0.000 3.047 32 G HA2 -0.121 3.839 3.960 0.000 0.000 0.374 32 G HA3 -0.121 3.839 3.960 0.000 0.000 0.374 32 G C -1.522 173.370 174.900 -0.014 0.000 1.277 32 G CA 0.264 45.362 45.100 -0.004 0.000 1.153 32 G HN 0.450 nan 8.290 nan 0.000 0.711 33 P HA 0.085 nan 4.420 nan 0.000 0.236 33 P C 0.483 177.770 177.300 -0.023 0.000 1.177 33 P CA 0.987 64.070 63.100 -0.028 0.000 0.773 33 P CB 0.467 32.141 31.700 -0.043 0.000 0.878 34 K N 0.771 121.161 120.400 -0.017 0.000 3.205 34 K HA 0.317 4.637 4.320 0.000 0.000 0.202 34 K C 0.780 177.376 176.600 -0.005 0.000 1.160 34 K CA -0.335 55.944 56.287 -0.012 0.000 0.995 34 K CB 0.942 33.434 32.500 -0.012 0.000 1.041 34 K HN 0.008 nan 8.250 nan 0.000 0.507 35 G N 1.041 109.838 108.800 -0.006 0.000 2.699 35 G HA2 0.066 4.026 3.960 0.000 0.000 0.246 35 G HA3 0.066 4.026 3.960 0.000 0.000 0.246 35 G C 0.187 175.086 174.900 -0.002 0.000 1.219 35 G CA -0.417 44.681 45.100 -0.003 0.000 0.866 35 G HN 0.203 nan 8.290 nan 0.000 0.572 36 R N -0.134 120.365 120.500 -0.001 0.000 2.607 36 R HA 0.327 4.667 4.340 0.000 0.000 0.261 36 R C 0.003 176.302 176.300 -0.002 0.000 1.051 36 R CA -0.980 55.119 56.100 -0.001 0.000 1.110 36 R CB 0.387 30.688 30.300 0.000 0.000 1.158 36 R HN 0.519 nan 8.270 nan 0.000 0.543 37 N N -0.087 118.612 118.700 -0.001 0.000 2.509 37 N HA 0.285 5.025 4.740 0.000 0.000 0.287 37 N C -0.794 174.715 175.510 -0.001 0.000 1.121 37 N CA -0.327 52.722 53.050 -0.002 0.000 0.977 37 N CB 1.796 40.282 38.487 -0.001 0.000 1.167 37 N HN 0.076 nan 8.380 nan 0.000 0.476 38 V N 1.853 121.766 119.914 -0.002 0.000 2.540 38 V HA 0.339 4.459 4.120 0.000 0.000 0.302 38 V C -0.060 176.034 176.094 -0.001 0.000 1.035 38 V CA -0.810 61.489 62.300 -0.001 0.000 0.873 38 V CB 2.138 33.960 31.823 -0.002 0.000 0.992 38 V HN 0.289 nan 8.190 nan 0.000 0.428 39 V N 6.041 125.955 119.914 -0.000 0.000 2.394 39 V HA 0.474 4.594 4.120 0.000 0.000 0.282 39 V C -0.579 175.516 176.094 0.001 0.000 1.031 39 V CA -0.536 61.764 62.300 0.000 0.000 0.881 39 V CB 1.478 33.301 31.823 0.000 0.000 0.982 39 V HN 0.527 nan 8.190 nan 0.000 0.451 40 L N 4.261 125.486 121.223 0.002 0.000 2.345 40 L HA 0.503 4.843 4.340 0.000 0.000 0.274 40 L C -0.066 176.808 176.870 0.006 0.000 0.999 40 L CA -0.174 54.668 54.840 0.003 0.000 0.849 40 L CB 1.226 43.287 42.059 0.003 0.000 1.220 40 L HN 0.625 nan 8.230 nan 0.000 0.422 41 D N 3.442 123.845 120.400 0.005 0.000 2.362 41 D HA 0.262 4.902 4.640 0.000 0.000 0.238 41 D C -0.213 176.096 176.300 0.015 0.000 1.212 41 D CA 0.437 54.442 54.000 0.007 0.000 0.902 41 D CB 0.756 41.557 40.800 0.002 0.000 1.180 41 D HN 0.431 nan 8.370 nan 0.000 0.445 42 K N 0.265 120.679 120.400 0.022 0.000 2.568 42 K HA 0.237 4.557 4.320 0.000 0.000 0.273 42 K C 0.024 176.658 176.600 0.056 0.000 0.951 42 K CA -0.524 55.789 56.287 0.044 0.000 0.854 42 K CB 1.188 33.717 32.500 0.048 0.000 1.424 42 K HN 0.410 nan 8.250 nan 0.000 0.427 43 S N 1.604 117.366 115.700 0.103 0.000 2.365 43 S HA 0.098 4.568 4.470 0.000 0.000 0.194 43 S C 0.522 175.156 174.600 0.057 0.000 1.093 43 S CA 0.371 58.611 58.200 0.067 0.000 1.224 43 S CB -0.640 62.645 63.200 0.142 0.000 0.961 43 S HN 0.462 nan 8.310 nan 0.000 0.412 44 F N 3.196 123.144 119.950 -0.004 0.000 2.608 44 F HA 0.455 4.982 4.527 0.000 0.000 0.380 44 F C 1.563 177.361 175.800 -0.003 0.000 1.083 44 F CA 0.620 58.618 58.000 -0.004 0.000 1.266 44 F CB -1.208 37.790 39.000 -0.003 0.000 1.076 44 F HN 0.766 nan 8.300 nan 0.000 0.574 45 G N 1.026 109.903 108.800 0.127 0.000 2.660 45 G HA2 0.255 4.215 3.960 0.000 0.000 0.215 45 G HA3 0.255 4.215 3.960 0.000 0.000 0.215 45 G C -0.759 174.167 174.900 0.043 0.000 1.345 45 G CA -0.715 44.432 45.100 0.078 0.000 0.877 45 G HN 1.157 nan 8.290 nan 0.000 0.549 46 A N 1.012 123.852 122.820 0.033 0.000 2.286 46 A HA 0.865 5.185 4.320 0.000 0.000 0.286 46 A C -0.899 176.697 177.584 0.019 0.000 1.097 46 A CA -0.252 51.797 52.037 0.019 0.000 0.821 46 A CB 0.219 19.228 19.000 0.016 0.000 1.076 46 A HN 0.938 nan 8.150 nan 0.000 0.490 47 P HA 0.217 nan 4.420 nan 0.000 0.272 47 P C -0.387 176.920 177.300 0.011 0.000 1.254 47 P CA 0.052 63.158 63.100 0.011 0.000 0.795 47 P CB 0.324 32.027 31.700 0.005 0.000 1.022 48 T N 0.942 115.502 114.554 0.010 0.000 2.779 48 T HA 0.497 4.847 4.350 0.000 0.000 0.280 48 T C 0.161 174.864 174.700 0.004 0.000 0.987 48 T CA -0.386 61.718 62.100 0.008 0.000 0.966 48 T CB 0.182 69.055 68.868 0.008 0.000 0.933 48 T HN 0.166 nan 8.240 nan 0.000 0.442 49 I N 2.852 123.424 120.570 0.003 0.000 2.336 49 I HA 0.509 4.679 4.170 0.000 0.000 0.292 49 I C 0.451 176.568 176.117 -0.000 0.000 0.991 49 I CA -0.522 60.778 61.300 0.001 0.000 1.227 49 I CB 1.591 39.591 38.000 0.001 0.000 1.366 49 I HN 0.475 nan 8.210 nan 0.000 0.466 50 T N 4.459 119.012 114.554 -0.001 0.000 2.894 50 T HA 0.334 4.684 4.350 0.000 0.000 0.309 50 T C -0.147 174.551 174.700 -0.004 0.000 1.208 50 T CA -0.522 61.576 62.100 -0.002 0.000 1.016 50 T CB 1.929 70.796 68.868 -0.003 0.000 1.192 50 T HN 0.692 nan 8.240 nan 0.000 0.491 51 K N 1.576 121.973 120.400 -0.005 0.000 2.478 51 K HA 0.275 4.595 4.320 0.000 0.000 0.205 51 K C -0.774 175.821 176.600 -0.007 0.000 1.033 51 K CA -0.154 56.130 56.287 -0.006 0.000 1.091 51 K CB 0.430 32.926 32.500 -0.006 0.000 0.844 51 K HN 0.514 nan 8.250 nan 0.000 0.507 52 D N -1.092 119.303 120.400 -0.007 0.000 2.453 52 D HA 0.196 4.836 4.640 0.000 0.000 0.238 52 D C 1.194 177.488 176.300 -0.011 0.000 1.088 52 D CA -0.487 53.508 54.000 -0.010 0.000 0.854 52 D CB 1.315 42.109 40.800 -0.010 0.000 1.076 52 D HN 0.100 nan 8.370 nan 0.000 0.533 53 G N 2.265 111.058 108.800 -0.012 0.000 2.556 53 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 53 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 53 G C 1.462 176.353 174.900 -0.016 0.000 1.156 53 G CA 1.127 46.220 45.100 -0.013 0.000 0.766 53 G HN 0.483 nan 8.290 nan 0.000 0.583 54 V N 0.497 120.399 119.914 -0.020 0.000 2.407 54 V HA -0.176 3.944 4.120 0.000 0.000 0.248 54 V C 3.041 179.123 176.094 -0.020 0.000 1.055 54 V CA 2.186 64.472 62.300 -0.024 0.000 1.049 54 V CB -0.474 31.332 31.823 -0.029 0.000 0.662 54 V HN 0.391 nan 8.190 nan 0.000 0.455 55 S N -0.513 115.178 115.700 -0.016 0.000 2.368 55 S HA -0.139 4.331 4.470 0.000 0.000 0.224 55 S C 1.985 176.580 174.600 -0.010 0.000 1.029 55 S CA 1.414 59.607 58.200 -0.012 0.000 0.988 55 S CB -0.073 63.121 63.200 -0.009 0.000 0.838 55 S HN 0.376 nan 8.310 nan 0.000 0.462 56 V N 1.834 121.743 119.914 -0.009 0.000 2.261 56 V HA -0.186 3.934 4.120 0.000 0.000 0.246 56 V C 2.645 178.733 176.094 -0.009 0.000 1.047 56 V CA 1.787 64.083 62.300 -0.007 0.000 1.015 56 V CB -1.206 30.613 31.823 -0.007 0.000 0.642 56 V HN 0.536 nan 8.190 nan 0.000 0.446 57 A N 0.271 123.084 122.820 -0.012 0.000 1.883 57 A HA -0.319 4.001 4.320 0.000 0.000 0.217 57 A C 2.364 179.939 177.584 -0.015 0.000 1.186 57 A CA 2.389 54.417 52.037 -0.014 0.000 0.624 57 A CB -0.690 18.298 19.000 -0.019 0.000 0.822 57 A HN 0.539 nan 8.150 nan 0.000 0.444 58 R N -0.522 119.968 120.500 -0.016 0.000 2.119 58 R HA -0.238 4.102 4.340 0.000 0.000 0.246 58 R C 1.832 178.124 176.300 -0.013 0.000 1.146 58 R CA 2.099 58.189 56.100 -0.017 0.000 0.962 58 R CB -0.260 30.030 30.300 -0.016 0.000 0.863 58 R HN 0.446 nan 8.270 nan 0.000 0.442 59 E N 0.042 120.237 120.200 -0.009 0.000 2.285 59 E HA 0.041 4.391 4.350 0.000 0.000 0.194 59 E C 0.003 176.599 176.600 -0.006 0.000 0.997 59 E CA 0.286 56.683 56.400 -0.006 0.000 0.845 59 E CB 0.126 29.825 29.700 -0.003 0.000 0.782 59 E HN 0.251 nan 8.360 nan 0.000 0.491 60 I N 1.854 122.420 120.570 -0.007 0.000 2.598 60 I HA 0.109 4.279 4.170 0.000 0.000 0.284 60 I C 0.238 176.350 176.117 -0.007 0.000 1.140 60 I CA 0.554 61.851 61.300 -0.006 0.000 1.420 60 I CB 0.246 38.243 38.000 -0.005 0.000 1.387 60 I HN 0.073 nan 8.210 nan 0.000 0.553 61 E N 6.911 127.107 120.200 -0.005 0.000 2.406 61 E HA 0.417 4.767 4.350 0.000 0.000 0.297 61 E C -1.798 174.799 176.600 -0.005 0.000 0.917 61 E CA -0.519 55.877 56.400 -0.007 0.000 0.795 61 E CB 1.759 31.454 29.700 -0.010 0.000 1.285 61 E HN 0.454 nan 8.360 nan 0.000 0.400 62 L N 3.027 124.248 121.223 -0.003 0.000 2.365 62 L HA 0.411 4.751 4.340 0.000 0.000 0.267 62 L C 1.569 178.438 176.870 -0.001 0.000 1.033 62 L CA -0.441 54.400 54.840 0.002 0.000 0.802 62 L CB 1.374 43.440 42.059 0.011 0.000 1.267 62 L HN 0.732 nan 8.230 nan 0.000 0.457 63 E N 0.347 120.549 120.200 0.003 0.000 2.033 63 E HA -0.160 4.190 4.350 0.000 0.000 0.189 63 E C 0.307 176.908 176.600 0.001 0.000 0.979 63 E CA 0.472 56.872 56.400 0.000 0.000 0.802 63 E CB 0.258 29.961 29.700 0.004 0.000 0.763 63 E HN 0.623 nan 8.360 nan 0.000 0.449 64 D N 1.676 122.088 120.400 0.020 0.000 2.344 64 D HA -0.002 4.638 4.640 0.000 0.000 0.253 64 D C -0.592 175.727 176.300 0.032 0.000 1.255 64 D CA 0.027 54.053 54.000 0.043 0.000 0.894 64 D CB 0.389 41.234 40.800 0.075 0.000 1.067 64 D HN 0.078 nan 8.370 nan 0.000 0.492 65 K N 2.748 123.122 120.400 -0.043 0.000 2.256 65 K HA 0.019 4.339 4.320 0.000 0.000 0.255 65 K C 0.689 177.245 176.600 -0.073 0.000 1.012 65 K CA -0.340 55.861 56.287 -0.144 0.000 0.841 65 K CB 0.315 32.635 32.500 -0.300 0.000 1.025 65 K HN 0.337 nan 8.250 nan 0.000 0.527 66 F N -1.604 118.332 119.950 -0.024 0.000 2.529 66 F HA -0.385 4.142 4.527 -0.000 0.000 0.750 66 F C 2.027 177.816 175.800 -0.018 0.000 0.485 66 F CA 1.837 59.822 58.000 -0.025 0.000 0.753 66 F CB -1.587 37.397 39.000 -0.028 0.000 1.605 66 F HN 0.781 nan 8.300 nan 0.000 0.278 67 E N 0.135 120.471 120.200 0.226 0.000 2.136 67 E HA -0.337 4.013 4.350 0.000 0.000 0.208 67 E C 1.653 178.293 176.600 0.068 0.000 1.035 67 E CA 1.964 58.428 56.400 0.107 0.000 0.838 67 E CB -0.360 29.390 29.700 0.082 0.000 0.748 67 E HN 0.470 nan 8.360 nan 0.000 0.459 68 N N -0.150 118.578 118.700 0.047 0.000 2.043 68 N HA -0.160 4.580 4.740 0.000 0.000 0.193 68 N C 1.741 177.258 175.510 0.012 0.000 1.037 68 N CA 1.548 54.605 53.050 0.012 0.000 0.851 68 N CB -0.039 38.437 38.487 -0.018 0.000 1.027 68 N HN 0.124 nan 8.380 nan 0.000 0.422 69 M N -0.682 118.928 119.600 0.016 0.000 2.080 69 M HA -0.080 4.400 4.480 0.000 0.000 0.260 69 M C 2.236 178.553 176.300 0.028 0.000 1.068 69 M CA 1.695 57.003 55.300 0.014 0.000 1.109 69 M CB -0.885 31.732 32.600 0.029 0.000 1.342 69 M HN 0.316 nan 8.290 nan 0.000 0.405 70 G N 0.014 108.842 108.800 0.047 0.000 2.503 70 G HA2 -0.192 3.768 3.960 0.000 0.000 0.221 70 G HA3 -0.192 3.768 3.960 0.000 0.000 0.221 70 G C 1.569 176.482 174.900 0.023 0.000 1.131 70 G CA 1.330 46.453 45.100 0.039 0.000 0.756 70 G HN 0.567 nan 8.290 nan 0.000 0.572 71 A N -0.547 122.284 122.820 0.018 0.000 1.887 71 A HA 0.105 4.425 4.320 0.000 0.000 0.212 71 A C 2.348 179.932 177.584 0.001 0.000 1.198 71 A CA 1.441 53.483 52.037 0.008 0.000 0.628 71 A CB -0.308 18.696 19.000 0.007 0.000 0.847 71 A HN 0.232 nan 8.150 nan 0.000 0.449 72 Q N -0.492 119.307 119.800 -0.002 0.000 2.217 72 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 72 Q C 1.999 177.993 176.000 -0.009 0.000 0.988 72 Q CA 1.767 57.564 55.803 -0.009 0.000 0.878 72 Q CB -0.516 28.215 28.738 -0.012 0.000 0.909 72 Q HN 0.755 nan 8.270 nan 0.000 0.424 73 M N -0.780 118.821 119.600 0.000 0.000 2.081 73 M HA -0.133 4.347 4.480 0.000 0.000 0.261 73 M C 2.253 178.552 176.300 -0.002 0.000 1.075 73 M CA 1.046 56.348 55.300 0.003 0.000 1.133 73 M CB -0.164 32.445 32.600 0.014 0.000 1.330 73 M HN -0.055 nan 8.290 nan 0.000 0.414 74 V N 0.521 120.436 119.914 0.002 0.000 2.469 74 V HA -0.296 3.824 4.120 0.000 0.000 0.251 74 V C 2.145 178.227 176.094 -0.019 0.000 1.064 74 V CA 1.720 64.018 62.300 -0.002 0.000 1.066 74 V CB -0.747 31.078 31.823 0.003 0.000 0.667 74 V HN 0.433 nan 8.190 nan 0.000 0.461 75 K N -0.280 120.108 120.400 -0.021 0.000 2.063 75 K HA -0.246 4.074 4.320 0.000 0.000 0.208 75 K C 2.288 178.856 176.600 -0.053 0.000 1.048 75 K CA 1.827 58.094 56.287 -0.034 0.000 0.928 75 K CB -0.186 32.298 32.500 -0.027 0.000 0.713 75 K HN 0.517 nan 8.250 nan 0.000 0.442 76 E N 0.403 120.575 120.200 -0.047 0.000 2.110 76 E HA -0.168 4.182 4.350 0.000 0.000 0.193 76 E C 1.910 178.442 176.600 -0.113 0.000 0.988 76 E CA 0.932 57.293 56.400 -0.064 0.000 0.804 76 E CB 0.219 29.894 29.700 -0.041 0.000 0.745 76 E HN 0.050 nan 8.360 nan 0.000 0.458 77 V N 0.662 120.512 119.914 -0.105 0.000 2.379 77 V HA -0.178 3.942 4.120 0.000 0.000 0.245 77 V C 2.259 178.176 176.094 -0.295 0.000 1.044 77 V CA 1.674 63.874 62.300 -0.168 0.000 1.036 77 V CB -0.253 31.554 31.823 -0.026 0.000 0.664 77 V HN 0.378 nan 8.190 nan 0.000 0.453 78 A N -0.817 121.907 122.820 -0.160 0.000 2.014 78 A HA -0.161 4.159 4.320 0.000 0.000 0.218 78 A C 2.522 180.004 177.584 -0.170 0.000 1.163 78 A CA 1.818 53.770 52.037 -0.141 0.000 0.652 78 A CB -0.530 18.430 19.000 -0.067 0.000 0.808 78 A HN 0.540 nan 8.150 nan 0.000 0.449 79 S N -0.339 115.262 115.700 -0.165 0.000 2.371 79 S HA -0.162 4.308 4.470 0.000 0.000 0.224 79 S C 2.010 176.489 174.600 -0.202 0.000 1.029 79 S CA 1.658 59.771 58.200 -0.145 0.000 0.978 79 S CB -0.314 62.822 63.200 -0.106 0.000 0.833 79 S HN 0.546 nan 8.310 nan 0.000 0.466 80 K N 0.771 120.981 120.400 -0.318 0.000 2.074 80 K HA -0.071 4.249 4.320 0.000 0.000 0.209 80 K C 2.370 178.690 176.600 -0.466 0.000 1.048 80 K CA 1.179 57.211 56.287 -0.426 0.000 0.926 80 K CB -0.562 31.561 32.500 -0.628 0.000 0.713 80 K HN 0.497 nan 8.250 nan 0.000 0.444 81 A N 1.834 124.305 122.820 -0.581 0.000 1.903 81 A HA -0.285 4.035 4.320 0.000 0.000 0.219 81 A C 1.981 179.531 177.584 -0.056 0.000 1.191 81 A CA 2.050 53.995 52.037 -0.155 0.000 0.638 81 A CB -0.832 18.149 19.000 -0.031 0.000 0.823 81 A HN 0.380 nan 8.150 nan 0.000 0.451 82 N N -0.084 118.554 118.700 -0.102 0.000 2.223 82 N HA -0.159 4.581 4.740 0.000 0.000 0.185 82 N C 0.790 176.248 175.510 -0.087 0.000 1.016 82 N CA 1.606 54.603 53.050 -0.089 0.000 0.863 82 N CB -0.309 38.120 38.487 -0.098 0.000 0.983 82 N HN 0.429 nan 8.380 nan 0.000 0.429 83 D N 0.146 120.503 120.400 -0.072 0.000 2.264 83 D HA -0.035 4.605 4.640 0.000 0.000 0.208 83 D C 0.483 176.794 176.300 0.018 0.000 0.966 83 D CA 0.560 54.541 54.000 -0.032 0.000 0.864 83 D CB -0.052 40.727 40.800 -0.034 0.000 0.933 83 D HN 0.264 nan 8.370 nan 0.000 0.499 84 A N -0.847 121.995 122.820 0.037 0.000 3.154 84 A HA 0.748 5.068 4.320 0.000 0.000 0.310 84 A C 0.648 178.280 177.584 0.080 0.000 1.093 84 A CA 0.400 52.490 52.037 0.088 0.000 1.006 84 A CB 0.217 19.316 19.000 0.164 0.000 1.084 84 A HN 0.105 nan 8.150 nan 0.000 0.549 85 A N -1.163 121.691 122.820 0.055 0.000 3.545 85 A HA 0.460 4.780 4.320 0.000 0.000 0.112 85 A C 1.349 178.915 177.584 -0.029 0.000 1.304 85 A CA 0.945 53.004 52.037 0.037 0.000 1.229 85 A CB -0.955 18.061 19.000 0.027 0.000 0.906 85 A HN 2.097 nan 8.150 nan 0.000 0.426 86 G N -0.651 108.056 108.800 -0.155 0.000 2.273 86 G HA2 0.173 4.133 3.960 0.000 0.000 0.162 86 G HA3 0.173 4.133 3.960 0.000 0.000 0.162 86 G C -0.358 174.428 174.900 -0.190 0.000 1.006 86 G CA 0.993 45.880 45.100 -0.356 0.000 0.704 86 G HN 1.031 nan 8.290 nan 0.000 0.487 87 D N -1.965 118.375 120.400 -0.100 0.000 2.768 87 D HA 0.510 5.150 4.640 0.000 0.000 0.327 87 D C 1.052 177.328 176.300 -0.040 0.000 1.302 87 D CA 0.370 54.332 54.000 -0.063 0.000 0.897 87 D CB 1.025 41.801 40.800 -0.039 0.000 1.420 87 D HN 1.137 nan 8.370 nan 0.000 0.494 88 G N -0.407 108.377 108.800 -0.026 0.000 2.213 88 G HA2 -0.305 3.655 3.960 0.000 0.000 0.226 88 G HA3 -0.305 3.655 3.960 0.000 0.000 0.226 88 G C 1.093 175.984 174.900 -0.015 0.000 0.992 88 G CA 1.013 46.107 45.100 -0.010 0.000 0.632 88 G HN 0.500 nan 8.290 nan 0.000 0.511 89 T N 1.319 115.853 114.554 -0.034 0.000 2.624 89 T HA -0.246 4.104 4.350 0.000 0.000 0.266 89 T C 2.488 177.172 174.700 -0.026 0.000 1.050 89 T CA 2.821 64.896 62.100 -0.042 0.000 1.163 89 T CB -0.633 68.206 68.868 -0.048 0.000 0.861 89 T HN 0.601 nan 8.240 nan 0.000 0.443 90 T N 1.492 116.034 114.554 -0.019 0.000 2.857 90 T HA -0.074 4.276 4.350 0.000 0.000 0.266 90 T C 2.311 177.009 174.700 -0.003 0.000 1.048 90 T CA 1.528 63.621 62.100 -0.012 0.000 1.139 90 T CB -0.698 68.164 68.868 -0.010 0.000 0.874 90 T HN 0.452 nan 8.240 nan 0.000 0.455 91 T N 2.498 117.052 114.554 0.000 0.000 2.652 91 T HA -0.100 4.250 4.350 0.000 0.000 0.267 91 T C 2.453 177.162 174.700 0.016 0.000 1.039 91 T CA 1.266 63.372 62.100 0.010 0.000 1.153 91 T CB -0.836 68.040 68.868 0.013 0.000 0.863 91 T HN 0.445 nan 8.240 nan 0.000 0.428 92 A N 1.800 124.630 122.820 0.017 0.000 1.882 92 A HA -0.293 4.027 4.320 0.000 0.000 0.220 92 A C 2.564 180.159 177.584 0.018 0.000 1.253 92 A CA 2.874 54.925 52.037 0.025 0.000 0.664 92 A CB -1.700 17.304 19.000 0.008 0.000 0.838 92 A HN 0.518 nan 8.150 nan 0.000 0.460 93 T N -0.410 114.145 114.554 0.003 0.000 2.665 93 T HA -0.162 4.188 4.350 0.000 0.000 0.268 93 T C 1.862 176.567 174.700 0.009 0.000 1.035 93 T CA 1.812 63.914 62.100 0.003 0.000 1.151 93 T CB -0.650 68.215 68.868 -0.005 0.000 0.862 93 T HN 0.209 nan 8.240 nan 0.000 0.438 94 V N 1.173 121.092 119.914 0.009 0.000 2.407 94 V HA -0.116 4.004 4.120 0.000 0.000 0.248 94 V C 2.426 178.528 176.094 0.014 0.000 1.055 94 V CA 1.497 63.804 62.300 0.011 0.000 1.049 94 V CB -0.658 31.171 31.823 0.010 0.000 0.662 94 V HN 0.410 nan 8.190 nan 0.000 0.455 95 L N -0.202 121.033 121.223 0.019 0.000 2.131 95 L HA 0.004 4.344 4.340 0.000 0.000 0.206 95 L C 2.687 179.571 176.870 0.023 0.000 1.087 95 L CA 1.220 56.073 54.840 0.022 0.000 0.767 95 L CB -0.699 41.377 42.059 0.028 0.000 0.917 95 L HN 0.305 nan 8.230 nan 0.000 0.441 96 A N -0.444 122.392 122.820 0.025 0.000 1.902 96 A HA -0.291 4.029 4.320 0.000 0.000 0.217 96 A C 2.263 179.859 177.584 0.020 0.000 1.181 96 A CA 1.838 53.891 52.037 0.027 0.000 0.623 96 A CB -0.621 18.395 19.000 0.027 0.000 0.818 96 A HN 0.479 nan 8.150 nan 0.000 0.443 97 Q N -0.566 119.244 119.800 0.016 0.000 2.181 97 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 97 Q C 2.125 178.133 176.000 0.013 0.000 0.980 97 Q CA 1.646 57.457 55.803 0.013 0.000 0.862 97 Q CB -0.301 28.444 28.738 0.011 0.000 0.905 97 Q HN 0.634 nan 8.270 nan 0.000 0.429 98 A N 0.523 123.351 122.820 0.014 0.000 1.897 98 A HA -0.101 4.219 4.320 0.000 0.000 0.215 98 A C 1.929 179.521 177.584 0.013 0.000 1.181 98 A CA 1.058 53.103 52.037 0.013 0.000 0.620 98 A CB -0.487 18.521 19.000 0.014 0.000 0.821 98 A HN 0.422 nan 8.150 nan 0.000 0.443 99 I N 0.090 120.670 120.570 0.016 0.000 2.090 99 I HA -0.268 3.902 4.170 0.000 0.000 0.236 99 I C 2.303 178.429 176.117 0.014 0.000 1.064 99 I CA 1.526 62.835 61.300 0.015 0.000 1.324 99 I CB -0.630 37.380 38.000 0.018 0.000 1.044 99 I HN 0.276 nan 8.210 nan 0.000 0.399 100 I N 0.553 121.133 120.570 0.016 0.000 2.121 100 I HA -0.408 3.762 4.170 0.000 0.000 0.243 100 I C 2.667 178.792 176.117 0.012 0.000 1.047 100 I CA 2.065 63.374 61.300 0.015 0.000 1.308 100 I CB -1.107 36.903 38.000 0.016 0.000 1.015 100 I HN 0.332 nan 8.210 nan 0.000 0.410 101 T N -0.045 114.515 114.554 0.011 0.000 2.699 101 T HA -0.177 4.173 4.350 0.000 0.000 0.268 101 T C 1.817 176.522 174.700 0.008 0.000 1.036 101 T CA 1.537 63.642 62.100 0.009 0.000 1.147 101 T CB -0.109 68.763 68.868 0.008 0.000 0.862 101 T HN 0.314 nan 8.240 nan 0.000 0.446 102 E N -0.155 120.050 120.200 0.008 0.000 2.166 102 E HA 0.154 4.504 4.350 0.000 0.000 0.192 102 E C 2.382 178.987 176.600 0.007 0.000 0.967 102 E CA 0.639 57.043 56.400 0.007 0.000 0.840 102 E CB -0.723 28.982 29.700 0.008 0.000 0.795 102 E HN 0.508 nan 8.360 nan 0.000 0.470 103 G N 1.724 110.530 108.800 0.009 0.000 2.524 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 103 G C 1.489 176.394 174.900 0.009 0.000 1.239 103 G CA 0.500 45.606 45.100 0.010 0.000 0.798 103 G HN 0.163 nan 8.290 nan 0.000 0.557 104 L N 1.104 122.333 121.223 0.009 0.000 2.081 104 L HA -0.080 4.260 4.340 0.000 0.000 0.212 104 L C 2.666 179.539 176.870 0.006 0.000 1.080 104 L CA 2.018 56.863 54.840 0.008 0.000 0.754 104 L CB -0.654 41.409 42.059 0.008 0.000 0.893 104 L HN 0.350 nan 8.230 nan 0.000 0.433 105 K N -1.025 119.378 120.400 0.005 0.000 2.155 105 K HA -0.101 4.219 4.320 0.000 0.000 0.203 105 K C 2.050 178.652 176.600 0.004 0.000 1.052 105 K CA 1.041 57.330 56.287 0.004 0.000 0.948 105 K CB 0.015 32.517 32.500 0.004 0.000 0.728 105 K HN 0.259 nan 8.250 nan 0.000 0.448 106 A N 1.057 123.879 122.820 0.005 0.000 1.877 106 A HA -0.137 4.183 4.320 0.000 0.000 0.216 106 A C 2.239 179.826 177.584 0.004 0.000 1.186 106 A CA 1.807 53.847 52.037 0.004 0.000 0.620 106 A CB -0.982 18.021 19.000 0.005 0.000 0.822 106 A HN 0.308 nan 8.150 nan 0.000 0.443 107 V N -1.567 118.350 119.914 0.005 0.000 2.515 107 V HA 0.024 4.144 4.120 0.000 0.000 0.250 107 V C 2.302 178.398 176.094 0.004 0.000 1.058 107 V CA 2.191 64.494 62.300 0.006 0.000 1.064 107 V CB -0.795 31.033 31.823 0.008 0.000 0.675 107 V HN 0.554 nan 8.190 nan 0.000 0.461 108 A N -0.299 122.523 122.820 0.003 0.000 2.169 108 A HA 0.525 4.845 4.320 0.000 0.000 0.212 108 A C 2.257 179.842 177.584 0.001 0.000 1.153 108 A CA 1.159 53.197 52.037 0.002 0.000 0.756 108 A CB -0.568 18.433 19.000 0.000 0.000 0.813 108 A HN 0.996 nan 8.150 nan 0.000 0.471 109 A N -1.591 121.229 122.820 0.001 0.000 2.132 109 A HA 0.433 4.753 4.320 0.000 0.000 0.213 109 A C 1.592 179.177 177.584 0.001 0.000 1.154 109 A CA 1.151 53.188 52.037 0.001 0.000 0.753 109 A CB -0.445 18.556 19.000 0.001 0.000 0.826 109 A HN 1.722 nan 8.150 nan 0.000 0.469 110 G N -1.509 107.291 108.800 0.001 0.000 2.151 110 G HA2 -0.146 3.814 3.960 0.000 0.000 0.156 110 G HA3 -0.146 3.814 3.960 0.000 0.000 0.156 110 G C -0.049 174.851 174.900 0.001 0.000 1.017 110 G CA 0.129 45.229 45.100 0.001 0.000 0.686 110 G HN 0.311 nan 8.290 nan 0.000 0.503 111 M N 0.043 119.645 119.600 0.002 0.000 2.706 111 M HA 0.409 4.889 4.480 0.000 0.000 0.304 111 M C 0.273 176.575 176.300 0.004 0.000 1.217 111 M CA -0.956 54.346 55.300 0.003 0.000 0.922 111 M CB 1.166 33.768 32.600 0.003 0.000 1.637 111 M HN 0.096 nan 8.290 nan 0.000 0.492 112 N N 1.594 120.296 118.700 0.004 0.000 2.408 112 N HA 0.190 4.930 4.740 0.000 0.000 0.257 112 N C -2.219 173.294 175.510 0.006 0.000 1.064 112 N CA -1.438 51.615 53.050 0.004 0.000 0.952 112 N CB 1.397 39.886 38.487 0.003 0.000 1.093 112 N HN 0.241 nan 8.380 nan 0.000 0.490 113 P HA -0.083 nan 4.420 nan 0.000 0.218 113 P C 1.260 178.565 177.300 0.009 0.000 1.148 113 P CA 1.132 64.237 63.100 0.009 0.000 0.822 113 P CB 0.281 31.988 31.700 0.012 0.000 0.784 114 M N -1.187 118.418 119.600 0.008 0.000 2.419 114 M HA -0.056 4.424 4.480 0.000 0.000 0.264 114 M C 1.248 177.552 176.300 0.006 0.000 1.082 114 M CA 1.455 56.760 55.300 0.008 0.000 1.119 114 M CB -0.493 32.111 32.600 0.007 0.000 1.398 114 M HN -0.213 nan 8.290 nan 0.000 0.453 115 D N -0.309 120.094 120.400 0.005 0.000 2.120 115 D HA -0.063 4.577 4.640 0.000 0.000 0.202 115 D C 2.007 178.310 176.300 0.005 0.000 0.972 115 D CA 1.176 55.179 54.000 0.005 0.000 0.837 115 D CB -0.223 40.579 40.800 0.004 0.000 0.989 115 D HN 0.326 nan 8.370 nan 0.000 0.469 116 L N 1.024 122.251 121.223 0.006 0.000 2.043 116 L HA -0.217 4.123 4.340 0.000 0.000 0.212 116 L C 2.555 179.429 176.870 0.007 0.000 1.075 116 L CA 1.298 56.142 54.840 0.007 0.000 0.752 116 L CB -0.276 41.788 42.059 0.007 0.000 0.891 116 L HN 0.005 nan 8.230 nan 0.000 0.432 117 K N 0.218 120.623 120.400 0.008 0.000 1.973 117 K HA -0.229 4.092 4.320 0.000 0.000 0.210 117 K C 2.274 178.878 176.600 0.006 0.000 1.045 117 K CA 1.327 57.619 56.287 0.008 0.000 0.937 117 K CB -0.123 32.383 32.500 0.009 0.000 0.721 117 K HN 0.005 nan 8.250 nan 0.000 0.438 118 R N -0.162 120.341 120.500 0.005 0.000 2.189 118 R HA -0.225 4.115 4.340 0.000 0.000 0.252 118 R C 2.301 178.603 176.300 0.003 0.000 1.134 118 R CA 2.190 58.292 56.100 0.003 0.000 0.954 118 R CB -0.966 29.336 30.300 0.003 0.000 0.890 118 R HN 0.531 nan 8.270 nan 0.000 0.443 119 G N 0.585 109.387 108.800 0.004 0.000 2.545 119 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 119 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 119 G C 1.449 176.351 174.900 0.004 0.000 1.218 119 G CA 1.284 46.386 45.100 0.004 0.000 0.787 119 G HN 0.341 nan 8.290 nan 0.000 0.571 120 I N 1.320 121.894 120.570 0.005 0.000 2.141 120 I HA -0.315 3.855 4.170 0.000 0.000 0.243 120 I C 2.447 178.566 176.117 0.004 0.000 1.035 120 I CA 1.971 63.275 61.300 0.006 0.000 1.302 120 I CB -0.208 37.797 38.000 0.008 0.000 1.006 120 I HN 0.175 nan 8.210 nan 0.000 0.413 121 D N 0.237 120.638 120.400 0.002 0.000 2.117 121 D HA -0.206 4.434 4.640 0.000 0.000 0.197 121 D C 2.060 178.359 176.300 -0.003 0.000 0.987 121 D CA 1.171 55.170 54.000 -0.002 0.000 0.829 121 D CB -0.294 40.504 40.800 -0.004 0.000 0.961 121 D HN 0.375 nan 8.370 nan 0.000 0.460 122 K N 0.896 121.295 120.400 -0.001 0.000 2.063 122 K HA -0.120 4.200 4.320 0.000 0.000 0.208 122 K C 2.061 178.661 176.600 0.000 0.000 1.048 122 K CA 1.262 57.549 56.287 -0.001 0.000 0.928 122 K CB -0.012 32.488 32.500 0.001 0.000 0.713 122 K HN 0.015 nan 8.250 nan 0.000 0.442 123 A N 0.445 123.266 122.820 0.002 0.000 1.902 123 A HA -0.119 4.201 4.320 0.000 0.000 0.217 123 A C 2.216 179.801 177.584 0.003 0.000 1.181 123 A CA 1.709 53.748 52.037 0.003 0.000 0.623 123 A CB -0.621 18.382 19.000 0.005 0.000 0.818 123 A HN 0.170 nan 8.150 nan 0.000 0.443 124 V N -0.456 119.458 119.914 0.000 0.000 2.358 124 V HA -0.216 3.904 4.120 0.000 0.000 0.246 124 V C 2.718 178.808 176.094 -0.006 0.000 1.047 124 V CA 2.419 64.717 62.300 -0.002 0.000 1.035 124 V CB -1.337 30.482 31.823 -0.006 0.000 0.658 124 V HN 0.589 nan 8.190 nan 0.000 0.452 125 T N 0.470 115.020 114.554 -0.007 0.000 2.684 125 T HA -0.221 4.129 4.350 0.000 0.000 0.267 125 T C 2.072 176.770 174.700 -0.004 0.000 1.036 125 T CA 1.891 63.986 62.100 -0.008 0.000 1.148 125 T CB -0.461 68.402 68.868 -0.007 0.000 0.863 125 T HN 0.585 nan 8.240 nan 0.000 0.436 126 A N 1.522 124.342 122.820 -0.001 0.000 1.845 126 A HA 0.104 4.424 4.320 0.000 0.000 0.215 126 A C 2.687 180.273 177.584 0.003 0.000 1.195 126 A CA 2.077 54.114 52.037 0.001 0.000 0.616 126 A CB -1.332 17.670 19.000 0.003 0.000 0.832 126 A HN 0.517 nan 8.150 nan 0.000 0.443 127 A N -0.656 122.166 122.820 0.004 0.000 1.917 127 A HA -0.074 4.246 4.320 0.000 0.000 0.219 127 A C 2.213 179.800 177.584 0.005 0.000 1.182 127 A CA 2.005 54.046 52.037 0.007 0.000 0.633 127 A CB -1.040 17.965 19.000 0.008 0.000 0.819 127 A HN 0.479 nan 8.150 nan 0.000 0.448 128 V N 0.077 119.991 119.914 0.000 0.000 2.490 128 V HA -0.200 3.920 4.120 0.000 0.000 0.250 128 V C 2.562 178.656 176.094 0.001 0.000 1.061 128 V CA 2.046 64.345 62.300 -0.001 0.000 1.064 128 V CB -0.707 31.110 31.823 -0.010 0.000 0.670 128 V HN 0.487 nan 8.190 nan 0.000 0.461 129 E N 0.093 120.294 120.200 0.001 0.000 2.017 129 E HA -0.183 4.167 4.350 0.000 0.000 0.193 129 E C 2.307 178.911 176.600 0.006 0.000 0.997 129 E CA 1.081 57.483 56.400 0.003 0.000 0.804 129 E CB -0.476 29.225 29.700 0.003 0.000 0.757 129 E HN 0.537 nan 8.360 nan 0.000 0.448 130 E N 0.460 120.665 120.200 0.008 0.000 2.147 130 E HA -0.202 4.148 4.350 0.000 0.000 0.199 130 E C 2.234 178.842 176.600 0.013 0.000 1.005 130 E CA 0.606 57.012 56.400 0.011 0.000 0.810 130 E CB -0.278 29.430 29.700 0.012 0.000 0.736 130 E HN 0.119 nan 8.360 nan 0.000 0.460 131 L N 1.216 122.447 121.223 0.012 0.000 2.027 131 L HA -0.160 4.180 4.340 0.000 0.000 0.206 131 L C 2.192 179.070 176.870 0.014 0.000 1.074 131 L CA 1.658 56.507 54.840 0.014 0.000 0.745 131 L CB -0.206 41.861 42.059 0.013 0.000 0.898 131 L HN -0.024 nan 8.230 nan 0.000 0.433 132 K N -0.938 119.468 120.400 0.010 0.000 2.209 132 K HA -0.120 4.200 4.320 0.000 0.000 0.204 132 K C 1.987 178.594 176.600 0.011 0.000 1.048 132 K CA 1.093 57.386 56.287 0.010 0.000 0.940 132 K CB -0.260 32.245 32.500 0.007 0.000 0.729 132 K HN 0.389 nan 8.250 nan 0.000 0.451 133 A N 1.253 124.080 122.820 0.012 0.000 1.898 133 A HA -0.081 4.239 4.320 0.000 0.000 0.214 133 A C 2.041 179.634 177.584 0.015 0.000 1.183 133 A CA 0.783 52.827 52.037 0.012 0.000 0.622 133 A CB -0.308 18.699 19.000 0.011 0.000 0.824 133 A HN 0.234 nan 8.150 nan 0.000 0.444 134 L N 0.125 121.359 121.223 0.018 0.000 2.217 134 L HA 0.120 4.460 4.340 0.000 0.000 0.211 134 L C 1.350 178.233 176.870 0.022 0.000 1.107 134 L CA 1.195 56.048 54.840 0.022 0.000 0.783 134 L CB -0.580 41.495 42.059 0.026 0.000 0.919 134 L HN 0.248 nan 8.230 nan 0.000 0.442 135 S N -0.269 115.442 115.700 0.019 0.000 2.575 135 S HA 0.119 4.589 4.470 0.000 0.000 0.295 135 S C -0.093 174.518 174.600 0.018 0.000 1.267 135 S CA -0.460 57.751 58.200 0.018 0.000 1.074 135 S CB 0.011 63.221 63.200 0.016 0.000 0.829 135 S HN 0.107 nan 8.310 nan 0.000 0.497 136 V N 9.003 128.928 119.914 0.018 0.000 2.383 136 V HA 0.356 4.476 4.120 0.000 0.000 0.275 136 V C -1.882 174.221 176.094 0.015 0.000 1.036 136 V CA -1.778 60.532 62.300 0.017 0.000 0.889 136 V CB 1.119 32.954 31.823 0.019 0.000 0.985 136 V HN 0.789 nan 8.190 nan 0.000 0.459 137 P HA 0.133 nan 4.420 nan 0.000 0.269 137 P C -0.657 176.650 177.300 0.012 0.000 1.217 137 P CA -0.159 62.948 63.100 0.012 0.000 0.783 137 P CB 0.377 32.084 31.700 0.010 0.000 0.898 138 C N 1.439 120.746 119.300 0.011 0.000 3.027 138 C HA 0.583 5.043 4.460 0.000 0.000 0.350 138 C C 0.908 175.903 174.990 0.009 0.000 1.042 138 C CA 0.403 59.428 59.018 0.011 0.000 1.350 138 C CB -0.541 27.206 27.740 0.012 0.000 1.809 138 C HN 0.630 nan 8.230 nan 0.000 0.513 139 S N 2.871 118.576 115.700 0.008 0.000 3.019 139 S HA 0.225 4.695 4.470 0.000 0.000 0.258 139 S C 0.262 174.865 174.600 0.005 0.000 1.082 139 S CA 0.669 58.873 58.200 0.007 0.000 0.836 139 S CB -0.066 63.138 63.200 0.007 0.000 0.834 139 S HN 0.941 nan 8.310 nan 0.000 0.457 140 D N 1.168 121.571 120.400 0.005 0.000 2.348 140 D HA 0.367 5.007 4.640 0.000 0.000 0.249 140 D C 0.916 177.218 176.300 0.004 0.000 1.110 140 D CA -0.210 53.793 54.000 0.004 0.000 0.967 140 D CB 0.895 41.697 40.800 0.004 0.000 1.139 140 D HN 0.092 nan 8.370 nan 0.000 0.466 141 S N -0.234 115.468 115.700 0.003 0.000 2.383 141 S HA -0.210 4.261 4.470 0.000 0.000 0.229 141 S C 1.615 176.217 174.600 0.003 0.000 1.030 141 S CA 1.531 59.733 58.200 0.002 0.000 1.002 141 S CB -0.315 62.886 63.200 0.001 0.000 0.829 141 S HN 0.621 nan 8.310 nan 0.000 0.467 142 K N 0.942 121.344 120.400 0.003 0.000 2.074 142 K HA -0.116 4.204 4.320 0.000 0.000 0.209 142 K C 2.018 178.620 176.600 0.005 0.000 1.048 142 K CA 1.432 57.721 56.287 0.004 0.000 0.926 142 K CB -0.318 32.184 32.500 0.004 0.000 0.713 142 K HN 0.326 nan 8.250 nan 0.000 0.444 143 A N 0.585 123.409 122.820 0.006 0.000 1.930 143 A HA -0.039 4.281 4.320 0.000 0.000 0.215 143 A C 1.907 179.495 177.584 0.007 0.000 1.176 143 A CA 0.764 52.805 52.037 0.007 0.000 0.632 143 A CB -0.334 18.671 19.000 0.008 0.000 0.819 143 A HN 0.217 nan 8.150 nan 0.000 0.445 144 I N 0.528 121.101 120.570 0.006 0.000 2.099 144 I HA -0.275 3.895 4.170 0.000 0.000 0.239 144 I C 2.992 179.112 176.117 0.005 0.000 1.066 144 I CA 1.519 62.823 61.300 0.006 0.000 1.324 144 I CB -1.708 36.294 38.000 0.004 0.000 1.037 144 I HN 0.348 nan 8.210 nan 0.000 0.401 145 A N 0.060 122.883 122.820 0.004 0.000 1.917 145 A HA -0.310 4.010 4.320 0.000 0.000 0.219 145 A C 2.369 179.956 177.584 0.004 0.000 1.182 145 A CA 2.269 54.308 52.037 0.003 0.000 0.633 145 A CB -0.920 18.082 19.000 0.002 0.000 0.819 145 A HN 0.628 nan 8.150 nan 0.000 0.448 146 Q N -0.473 119.330 119.800 0.005 0.000 2.050 146 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 146 Q C 2.019 178.022 176.000 0.005 0.000 0.980 146 Q CA 2.120 57.925 55.803 0.005 0.000 0.840 146 Q CB -0.240 28.501 28.738 0.005 0.000 0.898 146 Q HN 0.392 nan 8.270 nan 0.000 0.424 147 V N 0.522 120.440 119.914 0.007 0.000 2.427 147 V HA -0.178 3.942 4.120 0.000 0.000 0.248 147 V C 2.260 178.360 176.094 0.010 0.000 1.051 147 V CA 1.820 64.125 62.300 0.009 0.000 1.048 147 V CB -0.865 30.965 31.823 0.012 0.000 0.666 147 V HN 0.640 nan 8.190 nan 0.000 0.456 148 G N 0.140 108.946 108.800 0.009 0.000 2.433 148 G HA2 -0.319 3.641 3.960 0.000 0.000 0.216 148 G HA3 -0.319 3.641 3.960 0.000 0.000 0.216 148 G C 1.805 176.710 174.900 0.007 0.000 1.186 148 G CA 1.799 46.905 45.100 0.009 0.000 0.779 148 G HN 0.559 nan 8.290 nan 0.000 0.543 149 T N -0.275 114.282 114.554 0.004 0.000 2.746 149 T HA -0.016 4.334 4.350 0.000 0.000 0.267 149 T C 2.415 177.115 174.700 0.001 0.000 1.039 149 T CA 1.190 63.291 62.100 0.002 0.000 1.142 149 T CB -0.305 68.563 68.868 0.001 0.000 0.866 149 T HN 0.166 nan 8.240 nan 0.000 0.444 150 I N 1.255 121.826 120.570 0.001 0.000 2.454 150 I HA -0.125 4.045 4.170 0.000 0.000 0.254 150 I C 2.916 179.033 176.117 -0.001 0.000 1.156 150 I CA 1.052 62.351 61.300 -0.001 0.000 1.433 150 I CB -0.234 37.765 38.000 -0.001 0.000 1.082 150 I HN 0.292 nan 8.210 nan 0.000 0.432 151 S N -0.193 115.509 115.700 0.004 0.000 2.406 151 S HA 0.109 4.579 4.470 0.000 0.000 0.224 151 S C 1.912 176.516 174.600 0.006 0.000 1.030 151 S CA 0.817 59.021 58.200 0.007 0.000 0.958 151 S CB -0.032 63.177 63.200 0.015 0.000 0.811 151 S HN 0.450 nan 8.310 nan 0.000 0.489 152 A N 1.822 124.646 122.820 0.006 0.000 2.265 152 A HA 0.225 4.545 4.320 0.000 0.000 0.213 152 A C 0.489 178.073 177.584 -0.000 0.000 1.255 152 A CA 0.104 52.144 52.037 0.005 0.000 0.862 152 A CB -0.964 18.039 19.000 0.005 0.000 0.852 152 A HN 0.759 nan 8.150 nan 0.000 0.484 153 N N 0.038 118.736 118.700 -0.003 0.000 2.469 153 N HA -0.194 4.546 4.740 0.000 0.000 0.283 153 N C -0.175 175.331 175.510 -0.007 0.000 1.326 153 N CA 0.424 53.470 53.050 -0.007 0.000 0.646 153 N CB -1.152 37.330 38.487 -0.008 0.000 0.894 153 N HN 0.402 nan 8.380 nan 0.000 0.533 154 S N 0.855 116.550 115.700 -0.008 0.000 3.427 154 S HA -0.211 4.259 4.470 0.000 0.000 0.373 154 S C -0.363 174.234 174.600 -0.005 0.000 0.973 154 S CA 1.197 59.393 58.200 -0.007 0.000 1.218 154 S CB -0.631 62.563 63.200 -0.010 0.000 0.912 154 S HN 0.703 nan 8.310 nan 0.000 0.483 155 D N 0.432 120.831 120.400 -0.003 0.000 2.460 155 D HA 0.311 4.951 4.640 0.000 0.000 0.268 155 D C 1.009 177.309 176.300 -0.001 0.000 1.153 155 D CA -0.553 53.446 54.000 -0.002 0.000 0.929 155 D CB 0.439 41.238 40.800 -0.001 0.000 1.015 155 D HN 0.388 nan 8.370 nan 0.000 0.502 156 E N 0.097 120.297 120.200 -0.001 0.000 2.136 156 E HA -0.266 4.084 4.350 0.000 0.000 0.202 156 E C 1.767 178.367 176.600 -0.000 0.000 1.019 156 E CA 1.993 58.393 56.400 -0.001 0.000 0.819 156 E CB 0.194 29.894 29.700 -0.001 0.000 0.739 156 E HN 0.565 nan 8.360 nan 0.000 0.458 157 T N -1.451 113.103 114.554 -0.001 0.000 2.881 157 T HA -0.104 4.246 4.350 0.000 0.000 0.270 157 T C 1.891 176.591 174.700 -0.001 0.000 1.068 157 T CA 1.183 63.282 62.100 -0.001 0.000 1.131 157 T CB -0.236 68.632 68.868 -0.001 0.000 0.871 157 T HN -0.030 nan 8.240 nan 0.000 0.479 158 V N 1.766 121.680 119.914 0.000 0.000 2.256 158 V HA 0.138 4.258 4.120 0.000 0.000 0.240 158 V C 3.153 179.248 176.094 0.001 0.000 1.036 158 V CA 1.636 63.936 62.300 0.001 0.000 1.008 158 V CB -1.558 30.266 31.823 0.003 0.000 0.648 158 V HN 0.611 nan 8.190 nan 0.000 0.453 159 G N -0.140 108.662 108.800 0.002 0.000 2.624 159 G HA2 -0.421 3.539 3.960 0.000 0.000 0.221 159 G HA3 -0.421 3.539 3.960 0.000 0.000 0.221 159 G C 1.638 176.538 174.900 0.001 0.000 1.169 159 G CA 1.623 46.724 45.100 0.002 0.000 0.771 159 G HN 0.450 nan 8.290 nan 0.000 0.598 160 K N -0.622 119.778 120.400 0.000 0.000 2.052 160 K HA -0.164 4.156 4.320 0.000 0.000 0.215 160 K C 2.534 179.133 176.600 -0.001 0.000 1.053 160 K CA 1.565 57.852 56.287 -0.001 0.000 0.934 160 K CB -0.267 32.233 32.500 -0.001 0.000 0.717 160 K HN 0.253 nan 8.250 nan 0.000 0.450 161 L N 1.106 122.328 121.223 -0.002 0.000 2.005 161 L HA -0.116 4.224 4.340 0.000 0.000 0.207 161 L C 2.271 179.139 176.870 -0.004 0.000 1.072 161 L CA 1.391 56.229 54.840 -0.003 0.000 0.744 161 L CB -0.646 41.411 42.059 -0.003 0.000 0.895 161 L HN 0.236 nan 8.230 nan 0.000 0.433 162 I N -0.602 119.966 120.570 -0.003 0.000 2.118 162 I HA -0.380 3.790 4.170 0.000 0.000 0.241 162 I C 2.541 178.655 176.117 -0.004 0.000 1.070 162 I CA 1.522 62.819 61.300 -0.005 0.000 1.327 162 I CB -0.501 37.498 38.000 -0.002 0.000 1.034 162 I HN 0.256 nan 8.210 nan 0.000 0.405 163 A N -0.133 122.685 122.820 -0.002 0.000 1.978 163 A HA -0.242 4.078 4.320 0.000 0.000 0.220 163 A C 2.196 179.778 177.584 -0.003 0.000 1.170 163 A CA 1.823 53.859 52.037 -0.002 0.000 0.636 163 A CB -0.558 18.442 19.000 -0.000 0.000 0.810 163 A HN 0.489 nan 8.150 nan 0.000 0.448 164 E N -0.624 119.574 120.200 -0.003 0.000 2.112 164 E HA 0.024 4.374 4.350 0.000 0.000 0.190 164 E C 2.291 178.888 176.600 -0.005 0.000 0.979 164 E CA 0.692 57.090 56.400 -0.004 0.000 0.814 164 E CB -0.183 29.515 29.700 -0.004 0.000 0.762 164 E HN 0.622 nan 8.360 nan 0.000 0.460 165 A N 1.008 123.824 122.820 -0.007 0.000 1.898 165 A HA -0.158 4.162 4.320 0.000 0.000 0.216 165 A C 2.138 179.716 177.584 -0.009 0.000 1.181 165 A CA 1.159 53.190 52.037 -0.009 0.000 0.620 165 A CB -0.380 18.613 19.000 -0.012 0.000 0.819 165 A HN 0.133 nan 8.150 nan 0.000 0.442 166 M N -0.901 118.694 119.600 -0.008 0.000 2.229 166 M HA -0.143 4.337 4.480 0.000 0.000 0.264 166 M C 1.700 177.997 176.300 -0.005 0.000 1.063 166 M CA 1.768 57.064 55.300 -0.007 0.000 1.114 166 M CB -0.673 31.923 32.600 -0.006 0.000 1.387 166 M HN 0.373 nan 8.290 nan 0.000 0.420 167 D N 0.872 121.270 120.400 -0.004 0.000 2.149 167 D HA -0.127 4.513 4.640 0.000 0.000 0.198 167 D C 2.013 178.310 176.300 -0.004 0.000 0.990 167 D CA 1.240 55.238 54.000 -0.003 0.000 0.839 167 D CB 0.218 41.016 40.800 -0.003 0.000 0.948 167 D HN 0.223 nan 8.370 nan 0.000 0.460 168 K N -0.770 119.627 120.400 -0.005 0.000 2.202 168 K HA 0.088 4.408 4.320 0.000 0.000 0.201 168 K C 1.362 177.959 176.600 -0.006 0.000 1.051 168 K CA 0.316 56.600 56.287 -0.005 0.000 0.977 168 K CB 0.526 33.023 32.500 -0.006 0.000 0.792 168 K HN 0.040 nan 8.250 nan 0.000 0.469 169 V N 0.387 120.297 119.914 -0.006 0.000 3.528 169 V HA 0.240 4.360 4.120 0.000 0.000 0.294 169 V C -0.184 175.907 176.094 -0.006 0.000 1.404 169 V CA 0.636 62.932 62.300 -0.007 0.000 1.065 169 V CB 0.159 31.977 31.823 -0.008 0.000 0.904 169 V HN 0.542 nan 8.190 nan 0.000 0.435 170 G N 0.775 109.572 108.800 -0.006 0.000 2.690 170 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 170 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 170 G C 0.066 174.963 174.900 -0.006 0.000 1.277 170 G CA 0.005 45.102 45.100 -0.005 0.000 0.799 170 G HN 0.325 nan 8.290 nan 0.000 0.613 171 K N 0.141 120.539 120.400 -0.004 0.000 2.209 171 K HA -0.069 4.251 4.320 0.000 0.000 0.204 171 K C 2.080 178.676 176.600 -0.006 0.000 1.048 171 K CA 1.736 58.021 56.287 -0.004 0.000 0.940 171 K CB 0.028 32.527 32.500 -0.001 0.000 0.729 171 K HN 0.417 nan 8.250 nan 0.000 0.451 172 E N 0.663 120.861 120.200 -0.004 0.000 2.152 172 E HA -0.007 4.343 4.350 0.000 0.000 0.192 172 E C 0.853 177.448 176.600 -0.008 0.000 0.983 172 E CA 0.439 56.836 56.400 -0.005 0.000 0.818 172 E CB -0.379 29.319 29.700 -0.002 0.000 0.758 172 E HN 0.328 nan 8.360 nan 0.000 0.467 173 G N 0.251 109.046 108.800 -0.009 0.000 2.562 173 G HA2 0.131 4.091 3.960 0.000 0.000 0.233 173 G HA3 0.131 4.091 3.960 0.000 0.000 0.233 173 G C -0.134 174.757 174.900 -0.016 0.000 1.266 173 G CA -0.407 44.688 45.100 -0.010 0.000 0.852 173 G HN 0.028 nan 8.290 nan 0.000 0.581 174 V N 2.092 121.997 119.914 -0.014 0.000 2.479 174 V HA 0.224 4.344 4.120 0.000 0.000 0.281 174 V C 0.466 176.544 176.094 -0.027 0.000 1.031 174 V CA 0.279 62.566 62.300 -0.022 0.000 1.038 174 V CB 0.270 32.084 31.823 -0.015 0.000 0.981 174 V HN 0.463 nan 8.190 nan 0.000 0.478 175 I N 5.143 125.690 120.570 -0.039 0.000 2.439 175 I HA 0.473 4.643 4.170 0.000 0.000 0.285 175 I C 0.382 176.471 176.117 -0.046 0.000 1.021 175 I CA -0.225 61.052 61.300 -0.038 0.000 1.091 175 I CB 2.023 40.000 38.000 -0.038 0.000 1.242 175 I HN 0.745 nan 8.210 nan 0.000 0.439 176 T N 2.559 117.091 114.554 -0.036 0.000 2.938 176 T HA 0.794 5.144 4.350 0.000 0.000 0.285 176 T C -0.408 174.277 174.700 -0.026 0.000 1.028 176 T CA -0.827 61.252 62.100 -0.036 0.000 1.005 176 T CB 2.146 70.996 68.868 -0.031 0.000 1.157 176 T HN 0.170 nan 8.240 nan 0.000 0.550 177 V N 1.055 120.957 119.914 -0.021 0.000 2.487 177 V HA 0.521 4.641 4.120 0.000 0.000 0.298 177 V C -0.148 175.941 176.094 -0.010 0.000 1.028 177 V CA -0.777 61.515 62.300 -0.013 0.000 0.860 177 V CB 1.303 33.121 31.823 -0.009 0.000 0.991 177 V HN 0.957 nan 8.190 nan 0.000 0.427 178 E N 1.555 121.750 120.200 -0.009 0.000 2.281 178 E HA 0.411 4.761 4.350 0.000 0.000 0.257 178 E C -1.288 175.309 176.600 -0.005 0.000 0.971 178 E CA -1.004 55.392 56.400 -0.008 0.000 0.839 178 E CB 1.424 31.118 29.700 -0.010 0.000 1.238 178 E HN 0.659 nan 8.360 nan 0.000 0.412 179 D N 0.754 121.151 120.400 -0.005 0.000 2.358 179 D HA 0.197 4.837 4.640 0.000 0.000 0.258 179 D C -0.007 176.290 176.300 -0.005 0.000 1.223 179 D CA 0.274 54.272 54.000 -0.004 0.000 0.886 179 D CB 0.824 41.621 40.800 -0.004 0.000 1.120 179 D HN 0.433 nan 8.370 nan 0.000 0.482 180 G N 0.904 109.701 108.800 -0.004 0.000 2.594 180 G HA2 0.292 4.252 3.960 0.000 0.000 0.243 180 G HA3 0.292 4.252 3.960 0.000 0.000 0.243 180 G C 1.003 175.901 174.900 -0.005 0.000 1.229 180 G CA -0.235 44.862 45.100 -0.005 0.000 0.843 180 G HN 0.506 nan 8.290 nan 0.000 0.578 181 T N -1.557 112.994 114.554 -0.005 0.000 2.978 181 T HA 0.371 4.721 4.350 0.000 0.000 0.248 181 T C 1.234 175.932 174.700 -0.004 0.000 1.018 181 T CA 0.690 62.787 62.100 -0.005 0.000 1.026 181 T CB 0.431 69.296 68.868 -0.006 0.000 1.032 181 T HN 0.767 nan 8.240 nan 0.000 0.485 182 G N 1.215 110.012 108.800 -0.004 0.000 2.890 182 G HA2 0.531 4.492 3.960 0.000 0.000 0.189 182 G HA3 0.531 4.492 3.960 0.000 0.000 0.189 182 G C 0.361 175.259 174.900 -0.003 0.000 1.342 182 G CA -0.290 44.808 45.100 -0.003 0.000 1.026 182 G HN 0.224 nan 8.290 nan 0.000 0.579 183 L N -0.900 120.321 121.223 -0.003 0.000 2.375 183 L HA 0.303 4.643 4.340 0.000 0.000 0.215 183 L C 0.887 177.756 176.870 -0.003 0.000 1.108 183 L CA 0.651 55.490 54.840 -0.002 0.000 0.830 183 L CB -0.389 41.668 42.059 -0.002 0.000 0.959 183 L HN 0.252 nan 8.230 nan 0.000 0.457 184 Q N 1.776 121.574 119.800 -0.003 0.000 2.288 184 Q HA 0.159 4.499 4.340 0.000 0.000 0.254 184 Q C -0.817 175.181 176.000 -0.003 0.000 0.932 184 Q CA -0.132 55.670 55.803 -0.003 0.000 0.902 184 Q CB 0.728 29.464 28.738 -0.003 0.000 1.203 184 Q HN 0.353 nan 8.270 nan 0.000 0.415 185 D N 2.440 122.838 120.400 -0.003 0.000 2.351 185 D HA 0.147 4.787 4.640 0.000 0.000 0.251 185 D C -0.172 176.125 176.300 -0.004 0.000 1.137 185 D CA 0.197 54.195 54.000 -0.004 0.000 0.879 185 D CB 1.147 41.945 40.800 -0.003 0.000 1.181 185 D HN 0.368 nan 8.370 nan 0.000 0.448 186 E N 0.684 120.881 120.200 -0.005 0.000 2.249 186 E HA 0.603 4.953 4.350 0.000 0.000 0.263 186 E C -0.611 175.985 176.600 -0.006 0.000 0.950 186 E CA -0.893 55.504 56.400 -0.005 0.000 0.827 186 E CB 2.351 32.048 29.700 -0.006 0.000 1.220 186 E HN 0.201 nan 8.360 nan 0.000 0.411 187 L N 2.372 123.592 121.223 -0.006 0.000 2.529 187 L HA 0.329 4.669 4.340 0.000 0.000 0.258 187 L C -1.547 175.319 176.870 -0.007 0.000 1.032 187 L CA -0.429 54.407 54.840 -0.007 0.000 0.899 187 L CB 0.599 42.654 42.059 -0.006 0.000 1.174 187 L HN 0.516 nan 8.230 nan 0.000 0.458 188 D N 3.019 123.414 120.400 -0.008 0.000 2.277 188 D HA 0.497 5.137 4.640 0.000 0.000 0.250 188 D C -0.395 175.901 176.300 -0.008 0.000 1.032 188 D CA -0.239 53.756 54.000 -0.008 0.000 0.947 188 D CB 2.757 43.552 40.800 -0.008 0.000 1.159 188 D HN 0.260 nan 8.370 nan 0.000 0.460 189 V N -1.324 118.586 119.914 -0.007 0.000 2.540 189 V HA 0.719 4.839 4.120 0.000 0.000 0.302 189 V C -0.233 175.857 176.094 -0.007 0.000 1.035 189 V CA -0.789 61.507 62.300 -0.007 0.000 0.873 189 V CB 1.627 33.447 31.823 -0.006 0.000 0.992 189 V HN 0.318 nan 8.190 nan 0.000 0.428 190 V N 2.261 122.171 119.914 -0.006 0.000 3.049 190 V HA 0.526 4.646 4.120 0.000 0.000 0.309 190 V C -0.403 175.689 176.094 -0.003 0.000 1.148 190 V CA -0.524 61.773 62.300 -0.006 0.000 0.990 190 V CB 2.404 34.222 31.823 -0.008 0.000 1.039 190 V HN 1.037 nan 8.190 nan 0.000 0.430 191 E N 3.678 123.877 120.200 -0.003 0.000 2.463 191 E HA 0.375 4.726 4.350 0.000 0.000 0.248 191 E C 0.226 176.828 176.600 0.004 0.000 1.106 191 E CA 0.684 57.084 56.400 0.000 0.000 0.946 191 E CB 0.472 30.171 29.700 -0.001 0.000 0.971 191 E HN 0.916 nan 8.360 nan 0.000 0.478 192 G N 1.640 110.445 108.800 0.009 0.000 2.682 192 G HA2 0.700 4.660 3.960 0.000 0.000 0.303 192 G HA3 0.700 4.660 3.960 0.000 0.000 0.303 192 G C -1.089 173.829 174.900 0.030 0.000 1.341 192 G CA -0.627 44.483 45.100 0.017 0.000 0.784 192 G HN 0.371 nan 8.290 nan 0.000 0.497 193 M N -0.148 119.481 119.600 0.048 0.000 2.605 193 M HA 0.475 4.955 4.480 0.000 0.000 0.281 193 M C -2.292 174.071 176.300 0.106 0.000 1.166 193 M CA -0.626 54.722 55.300 0.080 0.000 0.875 193 M CB 2.503 35.167 32.600 0.106 0.000 1.732 193 M HN 0.753 nan 8.290 nan 0.000 0.504 194 Q N 3.263 123.135 119.800 0.120 0.000 2.345 194 Q HA 0.707 5.047 4.340 0.000 0.000 0.275 194 Q C -2.254 173.856 176.000 0.182 0.000 1.063 194 Q CA -0.599 55.251 55.803 0.078 0.000 0.819 194 Q CB 2.508 31.234 28.738 -0.021 0.000 1.356 194 Q HN 0.613 nan 8.270 nan 0.000 0.418 195 F N -0.424 119.521 119.950 -0.009 0.000 2.643 195 F HA 0.504 5.031 4.527 0.000 0.000 0.314 195 F C -0.693 175.104 175.800 -0.005 0.000 1.096 195 F CA -1.171 56.826 58.000 -0.005 0.000 0.953 195 F CB 1.152 40.151 39.000 -0.002 0.000 1.345 195 F HN 0.348 nan 8.300 nan 0.000 0.468 196 D N 2.835 123.349 120.400 0.189 0.000 2.801 196 D HA 0.150 4.790 4.640 0.000 0.000 0.232 196 D C -0.303 176.042 176.300 0.075 0.000 1.128 196 D CA 0.232 54.273 54.000 0.068 0.000 1.003 196 D CB 0.018 40.863 40.800 0.075 0.000 1.110 196 D HN 0.251 nan 8.370 nan 0.000 0.477 197 R N 0.150 120.646 120.500 -0.008 0.000 2.628 197 R HA 0.545 4.885 4.340 0.000 0.000 0.288 197 R C 0.274 176.501 176.300 -0.122 0.000 0.980 197 R CA -0.745 55.361 56.100 0.009 0.000 0.891 197 R CB 2.275 32.691 30.300 0.194 0.000 1.188 197 R HN 0.149 nan 8.270 nan 0.000 0.450 198 G N 1.149 109.871 108.800 -0.130 0.000 2.491 198 G HA2 0.432 4.392 3.960 0.000 0.000 0.327 198 G HA3 0.432 4.392 3.960 0.000 0.000 0.327 198 G C -0.522 174.280 174.900 -0.164 0.000 1.189 198 G CA -0.583 44.355 45.100 -0.269 0.000 0.956 198 G HN 0.461 nan 8.290 nan 0.000 0.491 199 Y N -1.150 119.172 120.300 0.036 0.000 2.812 199 Y HA 0.113 4.663 4.550 0.000 0.000 0.348 199 Y C 1.132 177.126 175.900 0.157 0.000 1.274 199 Y CA -0.591 57.568 58.100 0.099 0.000 1.489 199 Y CB 0.293 38.872 38.460 0.199 0.000 1.348 199 Y HN 0.198 nan 8.280 nan 0.000 0.646 200 L N 1.310 122.828 121.223 0.492 0.000 2.567 200 L HA 0.157 4.497 4.340 0.000 0.000 0.225 200 L C 0.534 177.685 176.870 0.469 0.000 1.119 200 L CA 0.825 55.913 54.840 0.413 0.000 0.871 200 L CB -0.095 42.155 42.059 0.318 0.000 1.036 200 L HN 0.819 nan 8.230 nan 0.000 0.459 201 S N -1.186 114.863 115.700 0.581 0.000 2.563 201 S HA 0.328 4.798 4.470 0.000 0.000 0.279 201 S C -2.532 171.950 174.600 -0.195 0.000 1.155 201 S CA -0.869 57.418 58.200 0.145 0.000 0.928 201 S CB 1.727 64.897 63.200 -0.050 0.000 1.107 201 S HN -0.240 nan 8.310 nan 0.000 0.462 202 P HA 0.041 nan 4.420 nan 0.000 0.249 202 P C -0.040 176.846 177.300 -0.690 0.000 1.227 202 P CA 0.706 63.378 63.100 -0.714 0.000 0.753 202 P CB -0.371 31.055 31.700 -0.458 0.000 0.966 203 Y N -2.709 117.297 120.300 -0.490 0.000 2.503 203 Y HA 0.138 4.688 4.550 0.000 0.000 0.277 203 Y C 1.792 177.439 175.900 -0.423 0.000 1.102 203 Y CA 0.243 58.069 58.100 -0.456 0.000 1.261 203 Y CB -0.873 37.288 38.460 -0.498 0.000 1.096 203 Y HN -0.101 nan 8.280 nan 0.000 0.546 204 F N 0.291 120.227 119.950 -0.025 0.000 2.408 204 F HA -0.072 4.455 4.527 0.000 0.000 0.300 204 F C 0.897 176.652 175.800 -0.074 0.000 1.090 204 F CA -0.006 57.974 58.000 -0.033 0.000 1.427 204 F CB -1.133 37.858 39.000 -0.015 0.000 1.070 204 F HN -0.175 nan 8.300 nan 0.000 0.549 205 I N 2.959 123.509 120.570 -0.034 0.000 2.845 205 I HA -0.204 3.966 4.170 0.000 0.000 0.290 205 I C 0.895 177.011 176.117 -0.001 0.000 1.202 205 I CA 0.342 61.608 61.300 -0.056 0.000 1.406 205 I CB 0.067 37.973 38.000 -0.158 0.000 1.383 205 I HN 0.252 nan 8.210 nan 0.000 0.549 206 N N 5.547 124.261 118.700 0.023 0.000 2.322 206 N HA 0.005 4.745 4.740 0.000 0.000 0.181 206 N C -0.002 175.514 175.510 0.011 0.000 1.088 206 N CA 0.233 53.295 53.050 0.021 0.000 0.885 206 N CB 0.293 38.799 38.487 0.032 0.000 1.013 206 N HN 0.441 nan 8.380 nan 0.000 0.472 207 K N 1.296 121.702 120.400 0.011 0.000 2.499 207 K HA 0.268 4.588 4.320 0.000 0.000 0.215 207 K C -2.055 174.548 176.600 0.005 0.000 1.041 207 K CA -1.795 54.497 56.287 0.009 0.000 1.031 207 K CB 1.924 34.432 32.500 0.014 0.000 1.479 207 K HN 0.035 nan 8.250 nan 0.000 0.518 208 P HA -0.161 nan 4.420 nan 0.000 0.226 208 P C 0.389 177.689 177.300 -0.001 0.000 1.146 208 P CA 1.042 64.137 63.100 -0.009 0.000 0.773 208 P CB 0.512 32.203 31.700 -0.016 0.000 0.772 209 E N 0.079 120.281 120.200 0.004 0.000 2.017 209 E HA -0.106 4.244 4.350 0.000 0.000 0.193 209 E C 1.779 178.387 176.600 0.014 0.000 0.997 209 E CA 1.901 58.304 56.400 0.006 0.000 0.804 209 E CB -1.199 28.505 29.700 0.007 0.000 0.757 209 E HN 0.241 nan 8.360 nan 0.000 0.448 210 T N -0.982 113.586 114.554 0.023 0.000 3.129 210 T HA 0.207 4.557 4.350 0.000 0.000 0.251 210 T C 1.085 175.813 174.700 0.047 0.000 1.117 210 T CA 0.458 62.580 62.100 0.037 0.000 1.034 210 T CB 0.129 69.024 68.868 0.044 0.000 0.968 210 T HN 0.374 nan 8.240 nan 0.000 0.526 211 G N 1.501 110.322 108.800 0.036 0.000 2.323 211 G HA2 0.028 3.988 3.960 0.000 0.000 0.292 211 G HA3 0.028 3.988 3.960 0.000 0.000 0.292 211 G C 0.070 175.027 174.900 0.095 0.000 1.040 211 G CA 0.097 45.223 45.100 0.044 0.000 0.942 211 G HN 0.960 nan 8.290 nan 0.000 0.506 212 A N -1.599 121.267 122.820 0.077 0.000 2.530 212 A HA 0.929 5.249 4.320 0.000 0.000 0.288 212 A C -0.459 177.172 177.584 0.077 0.000 1.172 212 A CA -0.288 51.820 52.037 0.118 0.000 0.733 212 A CB 1.940 20.998 19.000 0.096 0.000 1.320 212 A HN 1.229 nan 8.150 nan 0.000 0.419 213 V N 0.892 120.867 119.914 0.101 0.000 2.459 213 V HA 0.550 4.670 4.120 0.000 0.000 0.295 213 V C -0.210 175.913 176.094 0.049 0.000 1.029 213 V CA -0.314 62.032 62.300 0.076 0.000 0.874 213 V CB 1.351 33.237 31.823 0.104 0.000 0.985 213 V HN 0.891 nan 8.190 nan 0.000 0.438 214 E N 4.714 124.935 120.200 0.034 0.000 2.216 214 E HA 0.629 4.979 4.350 0.000 0.000 0.260 214 E C -1.683 174.926 176.600 0.014 0.000 0.880 214 E CA -0.517 55.894 56.400 0.018 0.000 0.765 214 E CB 1.445 31.154 29.700 0.014 0.000 1.174 214 E HN 0.613 nan 8.360 nan 0.000 0.417 215 L N 3.212 124.438 121.223 0.005 0.000 2.342 215 L HA 0.537 4.877 4.340 0.000 0.000 0.271 215 L C -0.215 176.647 176.870 -0.013 0.000 1.008 215 L CA -0.896 53.945 54.840 0.002 0.000 0.818 215 L CB 1.940 44.001 42.059 0.003 0.000 1.296 215 L HN 0.469 nan 8.230 nan 0.000 0.427 216 E N 1.070 121.259 120.200 -0.018 0.000 2.176 216 E HA 0.254 4.604 4.350 0.000 0.000 0.267 216 E C -0.381 176.182 176.600 -0.062 0.000 0.893 216 E CA -0.514 55.866 56.400 -0.034 0.000 0.761 216 E CB 1.809 31.495 29.700 -0.024 0.000 1.133 216 E HN 0.622 nan 8.360 nan 0.000 0.409 217 S N 1.568 117.215 115.700 -0.089 0.000 3.641 217 S HA -0.114 4.356 4.470 0.000 0.000 0.346 217 S C -2.257 172.189 174.600 -0.256 0.000 1.074 217 S CA 0.308 58.415 58.200 -0.156 0.000 1.026 217 S CB -1.043 62.069 63.200 -0.146 0.000 0.908 217 S HN 0.435 nan 8.310 nan 0.000 0.479 218 P HA 0.513 nan 4.420 nan 0.000 0.279 218 P C -0.056 177.114 177.300 -0.216 0.000 1.252 218 P CA -0.585 62.420 63.100 -0.158 0.000 0.811 218 P CB 0.436 32.117 31.700 -0.032 0.000 1.035 219 F N 0.585 120.537 119.950 0.004 0.000 2.371 219 F HA 0.410 4.937 4.527 0.000 0.000 0.329 219 F C 0.921 176.723 175.800 0.004 0.000 1.107 219 F CA -0.282 57.721 58.000 0.004 0.000 1.137 219 F CB 0.522 39.523 39.000 0.003 0.000 1.214 219 F HN 0.040 nan 8.300 nan 0.000 0.536 220 I N 3.551 124.240 120.570 0.198 0.000 2.389 220 I HA 0.248 4.418 4.170 0.000 0.000 0.288 220 I C -1.074 175.100 176.117 0.094 0.000 0.999 220 I CA -0.777 60.591 61.300 0.114 0.000 1.129 220 I CB 1.665 39.713 38.000 0.080 0.000 1.288 220 I HN 0.327 nan 8.210 nan 0.000 0.444 221 L N 8.363 129.627 121.223 0.067 0.000 2.265 221 L HA 0.491 4.831 4.340 0.000 0.000 0.288 221 L C -1.070 175.817 176.870 0.028 0.000 1.058 221 L CA 0.144 55.008 54.840 0.040 0.000 0.809 221 L CB 0.555 42.629 42.059 0.026 0.000 1.179 221 L HN 0.467 nan 8.230 nan 0.000 0.429 222 L N 6.549 127.783 121.223 0.019 0.000 2.324 222 L HA 0.732 5.072 4.340 0.000 0.000 0.274 222 L C -0.277 176.593 176.870 0.001 0.000 1.012 222 L CA -0.393 54.450 54.840 0.007 0.000 0.859 222 L CB 1.255 43.315 42.059 0.000 0.000 1.224 222 L HN 0.804 nan 8.230 nan 0.000 0.429 223 A N 1.720 124.541 122.820 0.001 0.000 2.319 223 A HA 0.459 4.779 4.320 0.000 0.000 0.310 223 A C -0.866 176.718 177.584 -0.000 0.000 1.152 223 A CA -0.520 51.518 52.037 0.002 0.000 0.783 223 A CB 1.141 20.145 19.000 0.007 0.000 1.184 223 A HN 0.631 nan 8.150 nan 0.000 0.474 224 D N 2.425 122.824 120.400 -0.003 0.000 2.524 224 D HA 0.454 5.094 4.640 0.000 0.000 0.222 224 D C -0.127 176.176 176.300 0.006 0.000 1.142 224 D CA 0.243 54.242 54.000 -0.002 0.000 0.973 224 D CB -0.355 40.441 40.800 -0.008 0.000 1.025 224 D HN 0.644 nan 8.370 nan 0.000 0.519 225 K N 0.101 120.508 120.400 0.011 0.000 2.870 225 K HA 0.248 4.568 4.320 0.000 0.000 0.290 225 K C -1.299 175.314 176.600 0.022 0.000 1.070 225 K CA -1.149 55.148 56.287 0.016 0.000 0.843 225 K CB 0.567 33.075 32.500 0.013 0.000 1.475 225 K HN -0.126 nan 8.250 nan 0.000 0.359 226 K N 1.371 121.785 120.400 0.024 0.000 2.322 226 K HA 0.333 4.653 4.320 0.000 0.000 0.283 226 K C -0.510 176.106 176.600 0.027 0.000 1.042 226 K CA -0.281 56.023 56.287 0.029 0.000 0.958 226 K CB 0.583 33.101 32.500 0.030 0.000 0.984 226 K HN 0.360 nan 8.250 nan 0.000 0.473 227 I N 2.573 123.162 120.570 0.032 0.000 2.330 227 I HA 0.050 4.220 4.170 0.000 0.000 0.286 227 I C 0.475 176.613 176.117 0.036 0.000 1.025 227 I CA 0.027 61.345 61.300 0.031 0.000 1.197 227 I CB 1.598 39.617 38.000 0.032 0.000 1.358 227 I HN 0.673 nan 8.210 nan 0.000 0.467 228 S N 3.518 119.236 115.700 0.030 0.000 2.748 228 S HA 0.187 4.657 4.470 0.000 0.000 0.241 228 S C 0.726 175.343 174.600 0.028 0.000 1.064 228 S CA -0.110 58.108 58.200 0.031 0.000 0.892 228 S CB 0.252 63.467 63.200 0.026 0.000 0.810 228 S HN 0.588 nan 8.310 nan 0.000 0.555 229 N N 1.992 120.706 118.700 0.022 0.000 2.514 229 N HA 0.226 4.966 4.740 0.000 0.000 0.277 229 N C 0.342 175.863 175.510 0.020 0.000 1.126 229 N CA -0.058 53.004 53.050 0.019 0.000 0.978 229 N CB 1.393 39.889 38.487 0.014 0.000 1.106 229 N HN 0.141 nan 8.380 nan 0.000 0.461 230 I N 2.259 122.841 120.570 0.019 0.000 2.876 230 I HA -0.079 4.091 4.170 0.000 0.000 0.264 230 I C 1.815 177.939 176.117 0.012 0.000 1.204 230 I CA 0.505 61.816 61.300 0.018 0.000 1.485 230 I CB 0.130 38.142 38.000 0.020 0.000 1.103 230 I HN 0.442 nan 8.210 nan 0.000 0.446 231 R N 0.920 121.425 120.500 0.009 0.000 2.154 231 R HA -0.224 4.116 4.340 0.000 0.000 0.248 231 R C 1.763 178.065 176.300 0.004 0.000 1.155 231 R CA 1.937 58.040 56.100 0.005 0.000 0.979 231 R CB -0.213 30.090 30.300 0.005 0.000 0.869 231 R HN 0.551 nan 8.270 nan 0.000 0.452 232 E N -0.414 119.790 120.200 0.006 0.000 2.285 232 E HA -0.082 4.268 4.350 0.000 0.000 0.194 232 E C 1.748 178.349 176.600 0.001 0.000 0.997 232 E CA 0.600 57.002 56.400 0.004 0.000 0.845 232 E CB 0.094 29.798 29.700 0.006 0.000 0.782 232 E HN 0.229 nan 8.360 nan 0.000 0.491 233 M N 0.334 119.936 119.600 0.004 0.000 2.357 233 M HA 0.035 4.515 4.480 0.000 0.000 0.266 233 M C 2.278 178.576 176.300 -0.004 0.000 1.095 233 M CA 0.876 56.177 55.300 0.003 0.000 1.156 233 M CB -0.633 31.974 32.600 0.011 0.000 1.365 233 M HN 0.142 nan 8.290 nan 0.000 0.447 234 L N 0.773 121.995 121.223 -0.002 0.000 2.034 234 L HA -0.253 4.087 4.340 0.000 0.000 0.217 234 L C -0.302 176.559 176.870 -0.014 0.000 1.077 234 L CA 1.863 56.700 54.840 -0.006 0.000 0.769 234 L CB -2.536 39.521 42.059 -0.004 0.000 0.890 234 L HN 0.196 nan 8.230 nan 0.000 0.435 235 P HA -0.127 nan 4.420 nan 0.000 0.215 235 P C 1.783 179.060 177.300 -0.038 0.000 1.153 235 P CA 1.528 64.613 63.100 -0.025 0.000 0.853 235 P CB 0.035 31.722 31.700 -0.022 0.000 0.788 236 V N 0.284 120.175 119.914 -0.040 0.000 2.302 236 V HA -0.129 3.991 4.120 0.000 0.000 0.243 236 V C 2.827 178.883 176.094 -0.063 0.000 1.036 236 V CA 1.104 63.368 62.300 -0.060 0.000 1.020 236 V CB -1.406 30.386 31.823 -0.051 0.000 0.657 236 V HN -0.035 nan 8.190 nan 0.000 0.453 237 L N -0.095 121.107 121.223 -0.035 0.000 2.263 237 L HA -0.222 4.118 4.340 0.000 0.000 0.216 237 L C 2.420 179.276 176.870 -0.024 0.000 1.111 237 L CA 1.629 56.456 54.840 -0.022 0.000 0.773 237 L CB -0.270 41.787 42.059 -0.003 0.000 0.906 237 L HN 0.489 nan 8.230 nan 0.000 0.439 238 E N -1.281 118.900 120.200 -0.032 0.000 2.340 238 E HA 0.039 4.389 4.350 0.000 0.000 0.198 238 E C 2.171 178.744 176.600 -0.045 0.000 0.961 238 E CA 0.568 56.950 56.400 -0.029 0.000 0.905 238 E CB 0.097 29.785 29.700 -0.021 0.000 0.884 238 E HN 0.413 nan 8.360 nan 0.000 0.491 239 A N 0.942 123.720 122.820 -0.069 0.000 2.019 239 A HA -0.105 4.215 4.320 0.000 0.000 0.219 239 A C 2.298 179.795 177.584 -0.145 0.000 1.164 239 A CA 0.963 52.939 52.037 -0.101 0.000 0.644 239 A CB -0.278 18.650 19.000 -0.120 0.000 0.805 239 A HN 0.105 nan 8.150 nan 0.000 0.449 240 V N -0.727 119.101 119.914 -0.143 0.000 2.379 240 V HA -0.069 4.051 4.120 0.000 0.000 0.243 240 V C 2.929 179.014 176.094 -0.015 0.000 1.035 240 V CA 1.440 63.656 62.300 -0.140 0.000 1.035 240 V CB -0.773 30.987 31.823 -0.105 0.000 0.673 240 V HN 0.556 nan 8.190 nan 0.000 0.457 241 A N -0.819 121.998 122.820 -0.004 0.000 2.131 241 A HA -0.228 4.092 4.320 0.000 0.000 0.220 241 A C 2.257 179.852 177.584 0.018 0.000 1.158 241 A CA 1.766 53.813 52.037 0.018 0.000 0.665 241 A CB -0.366 18.640 19.000 0.011 0.000 0.795 241 A HN 0.487 nan 8.150 nan 0.000 0.460 242 K N -0.768 119.633 120.400 0.001 0.000 2.067 242 K HA 0.113 4.433 4.320 0.000 0.000 0.203 242 K C 1.995 178.612 176.600 0.028 0.000 1.048 242 K CA 0.823 57.113 56.287 0.005 0.000 0.954 242 K CB -0.170 32.322 32.500 -0.014 0.000 0.737 242 K HN 0.380 nan 8.250 nan 0.000 0.444 243 A N 0.600 123.443 122.820 0.039 0.000 2.248 243 A HA 0.048 4.368 4.320 0.000 0.000 0.210 243 A C 1.206 178.881 177.584 0.152 0.000 1.174 243 A CA 1.118 53.225 52.037 0.116 0.000 0.750 243 A CB -0.814 18.301 19.000 0.190 0.000 0.780 243 A HN 0.529 nan 8.150 nan 0.000 0.478 244 G N -0.870 107.994 108.800 0.106 0.000 2.203 244 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 244 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 244 G C 0.167 175.128 174.900 0.102 0.000 1.012 244 G CA 1.005 46.156 45.100 0.085 0.000 0.749 244 G HN 0.639 nan 8.290 nan 0.000 0.512 245 K N 0.424 120.927 120.400 0.172 0.000 2.281 245 K HA 0.573 4.893 4.320 0.000 0.000 0.242 245 K C -2.132 174.568 176.600 0.168 0.000 0.971 245 K CA -2.036 54.346 56.287 0.159 0.000 0.834 245 K CB 2.286 34.886 32.500 0.167 0.000 1.181 245 K HN 0.025 nan 8.250 nan 0.000 0.435 246 P HA 0.176 nan 4.420 nan 0.000 0.277 246 P C -1.217 176.174 177.300 0.152 0.000 1.276 246 P CA -0.495 62.664 63.100 0.099 0.000 0.788 246 P CB 0.546 32.278 31.700 0.052 0.000 1.114 247 L N -0.095 121.194 121.223 0.110 0.000 2.526 247 L HA 0.557 4.897 4.340 0.000 0.000 0.263 247 L C -1.795 175.103 176.870 0.047 0.000 0.943 247 L CA -0.869 54.043 54.840 0.119 0.000 0.859 247 L CB 1.701 43.831 42.059 0.119 0.000 1.313 247 L HN 0.192 nan 8.230 nan 0.000 0.406 248 L N 5.515 126.766 121.223 0.048 0.000 2.307 248 L HA 0.697 5.037 4.340 0.000 0.000 0.284 248 L C -1.159 175.719 176.870 0.014 0.000 1.023 248 L CA -0.290 54.554 54.840 0.007 0.000 0.810 248 L CB 1.335 43.407 42.059 0.022 0.000 1.231 248 L HN 0.519 nan 8.230 nan 0.000 0.423 249 I N 6.968 127.526 120.570 -0.020 0.000 2.312 249 I HA 0.312 4.482 4.170 0.000 0.000 0.290 249 I C -0.296 175.831 176.117 0.017 0.000 1.008 249 I CA -0.232 61.066 61.300 -0.003 0.000 1.226 249 I CB 0.907 38.896 38.000 -0.019 0.000 1.371 249 I HN 0.554 nan 8.210 nan 0.000 0.468 250 I N 5.900 126.492 120.570 0.037 0.000 2.371 250 I HA 0.619 4.789 4.170 0.000 0.000 0.282 250 I C 0.290 176.421 176.117 0.024 0.000 1.031 250 I CA -0.234 61.095 61.300 0.049 0.000 1.180 250 I CB 1.362 39.397 38.000 0.058 0.000 1.336 250 I HN 0.663 nan 8.210 nan 0.000 0.467 251 A N 4.475 127.313 122.820 0.029 0.000 2.486 251 A HA 0.455 4.775 4.320 0.000 0.000 0.289 251 A C 0.781 178.383 177.584 0.029 0.000 1.176 251 A CA -0.548 51.503 52.037 0.022 0.000 0.757 251 A CB 1.474 20.489 19.000 0.025 0.000 1.337 251 A HN 0.710 nan 8.150 nan 0.000 0.423 252 E N -0.700 119.516 120.200 0.026 0.000 2.153 252 E HA -0.130 4.220 4.350 0.000 0.000 0.194 252 E C -0.391 176.237 176.600 0.046 0.000 0.988 252 E CA 1.507 57.928 56.400 0.034 0.000 0.811 252 E CB 0.163 29.881 29.700 0.031 0.000 0.746 252 E HN 0.583 nan 8.360 nan 0.000 0.466 253 D N -2.215 118.212 120.400 0.045 0.000 2.755 253 D HA 0.203 4.843 4.640 0.000 0.000 0.277 253 D C -1.922 174.410 176.300 0.054 0.000 1.261 253 D CA -0.491 53.541 54.000 0.054 0.000 0.759 253 D CB 1.979 42.810 40.800 0.052 0.000 1.279 253 D HN -0.157 nan 8.370 nan 0.000 0.420 254 V N 1.744 121.699 119.914 0.067 0.000 2.569 254 V HA 0.471 4.591 4.120 0.000 0.000 0.301 254 V C -0.434 175.710 176.094 0.083 0.000 1.044 254 V CA -0.625 61.718 62.300 0.072 0.000 0.874 254 V CB 1.791 33.663 31.823 0.081 0.000 1.002 254 V HN 0.414 nan 8.190 nan 0.000 0.424 255 E N 2.237 122.478 120.200 0.069 0.000 2.227 255 E HA 0.601 4.951 4.350 0.000 0.000 0.268 255 E C 1.074 177.709 176.600 0.059 0.000 0.907 255 E CA 0.026 56.464 56.400 0.062 0.000 0.786 255 E CB 2.220 31.948 29.700 0.047 0.000 1.191 255 E HN 0.808 nan 8.360 nan 0.000 0.411 256 G N 2.730 111.564 108.800 0.056 0.000 2.860 256 G HA2 -0.480 3.480 3.960 0.000 0.000 0.347 256 G HA3 -0.480 3.480 3.960 0.000 0.000 0.347 256 G C 1.228 176.154 174.900 0.044 0.000 1.146 256 G CA 1.282 46.409 45.100 0.046 0.000 1.064 256 G HN 0.668 nan 8.290 nan 0.000 0.857 257 E N 1.149 121.370 120.200 0.036 0.000 2.013 257 E HA -0.163 4.187 4.350 0.000 0.000 0.202 257 E C 3.115 179.738 176.600 0.038 0.000 1.018 257 E CA 2.108 58.526 56.400 0.030 0.000 0.834 257 E CB -0.790 28.924 29.700 0.024 0.000 0.770 257 E HN 0.693 nan 8.360 nan 0.000 0.459 258 A N 1.171 124.018 122.820 0.045 0.000 1.908 258 A HA -0.208 4.112 4.320 0.000 0.000 0.218 258 A C 2.300 179.932 177.584 0.080 0.000 1.181 258 A CA 1.755 53.824 52.037 0.054 0.000 0.627 258 A CB -0.790 18.241 19.000 0.051 0.000 0.818 258 A HN 0.352 nan 8.150 nan 0.000 0.445 259 L N -0.208 121.073 121.223 0.097 0.000 1.976 259 L HA -0.075 4.265 4.340 0.000 0.000 0.209 259 L C 2.678 179.617 176.870 0.114 0.000 1.071 259 L CA 2.494 57.422 54.840 0.148 0.000 0.746 259 L CB -0.812 41.338 42.059 0.151 0.000 0.890 259 L HN 0.320 nan 8.230 nan 0.000 0.432 260 A N -1.706 121.151 122.820 0.061 0.000 2.076 260 A HA -0.193 4.127 4.320 0.000 0.000 0.220 260 A C 2.151 179.734 177.584 -0.001 0.000 1.160 260 A CA 2.172 54.216 52.037 0.012 0.000 0.653 260 A CB -1.170 17.831 19.000 0.002 0.000 0.801 260 A HN 0.622 nan 8.150 nan 0.000 0.455 261 T N 0.349 114.919 114.554 0.027 0.000 2.732 261 T HA -0.035 4.315 4.350 0.000 0.000 0.261 261 T C 1.829 176.552 174.700 0.039 0.000 1.040 261 T CA 1.349 63.462 62.100 0.022 0.000 1.145 261 T CB -0.394 68.492 68.868 0.030 0.000 0.866 261 T HN 0.381 nan 8.240 nan 0.000 0.427 262 L N 0.965 122.244 121.223 0.092 0.000 2.042 262 L HA -0.106 4.234 4.340 0.000 0.000 0.210 262 L C 2.737 179.696 176.870 0.148 0.000 1.076 262 L CA 0.881 55.813 54.840 0.154 0.000 0.749 262 L CB -0.934 41.273 42.059 0.247 0.000 0.893 262 L HN 0.116 nan 8.230 nan 0.000 0.432 263 V N -0.432 119.522 119.914 0.067 0.000 2.282 263 V HA -0.288 3.832 4.120 0.000 0.000 0.249 263 V C 2.373 178.363 176.094 -0.173 0.000 1.057 263 V CA 1.885 64.086 62.300 -0.165 0.000 1.032 263 V CB -0.399 31.269 31.823 -0.259 0.000 0.645 263 V HN 0.240 nan 8.190 nan 0.000 0.447 264 V N 0.102 119.938 119.914 -0.131 0.000 2.759 264 V HA -0.191 3.929 4.120 0.000 0.000 0.256 264 V C 1.931 177.984 176.094 -0.068 0.000 1.080 264 V CA 1.886 64.110 62.300 -0.126 0.000 1.101 264 V CB -0.957 30.805 31.823 -0.101 0.000 0.698 264 V HN 0.621 nan 8.190 nan 0.000 0.477 265 N N 0.026 118.713 118.700 -0.022 0.000 2.415 265 N HA -0.087 4.653 4.740 0.000 0.000 0.176 265 N C 1.840 177.364 175.510 0.023 0.000 1.042 265 N CA 1.316 54.370 53.050 0.007 0.000 0.902 265 N CB 0.191 38.696 38.487 0.030 0.000 0.986 265 N HN 0.621 nan 8.380 nan 0.000 0.447 266 T N -1.973 112.604 114.554 0.039 0.000 3.060 266 T HA 0.133 4.483 4.350 0.000 0.000 0.249 266 T C 1.615 176.319 174.700 0.007 0.000 1.079 266 T CA -0.026 62.108 62.100 0.056 0.000 1.013 266 T CB 0.182 69.141 68.868 0.152 0.000 0.975 266 T HN -0.094 nan 8.240 nan 0.000 0.518 267 M N 1.551 121.124 119.600 -0.044 0.000 2.160 267 M HA 0.327 4.807 4.480 0.000 0.000 0.264 267 M C 2.017 178.286 176.300 -0.050 0.000 1.073 267 M CA 1.300 56.554 55.300 -0.075 0.000 1.142 267 M CB -0.091 32.422 32.600 -0.147 0.000 1.358 267 M HN 0.078 nan 8.290 nan 0.000 0.422 268 R N -0.277 120.198 120.500 -0.041 0.000 2.335 268 R HA 0.282 4.622 4.340 0.000 0.000 0.223 268 R C 0.781 177.073 176.300 -0.013 0.000 0.940 268 R CA 0.498 56.581 56.100 -0.029 0.000 1.086 268 R CB -0.542 29.741 30.300 -0.029 0.000 1.073 268 R HN 0.577 nan 8.270 nan 0.000 0.504 269 G N 1.795 110.593 108.800 -0.005 0.000 2.361 269 G HA2 -0.288 3.672 3.960 0.000 0.000 0.294 269 G HA3 -0.288 3.672 3.960 0.000 0.000 0.294 269 G C 0.775 175.682 174.900 0.012 0.000 1.004 269 G CA 0.411 45.516 45.100 0.008 0.000 0.870 269 G HN 0.394 nan 8.290 nan 0.000 0.510 270 I N -1.451 119.125 120.570 0.011 0.000 2.163 270 I HA -0.046 4.124 4.170 0.000 0.000 0.240 270 I C 0.889 177.019 176.117 0.022 0.000 1.081 270 I CA 1.335 62.643 61.300 0.012 0.000 1.353 270 I CB -0.078 37.927 38.000 0.008 0.000 1.054 270 I HN 0.116 nan 8.210 nan 0.000 0.407 271 V N 1.000 120.934 119.914 0.033 0.000 2.612 271 V HA 0.206 4.326 4.120 0.000 0.000 0.301 271 V C -0.619 175.510 176.094 0.059 0.000 1.059 271 V CA -1.108 61.218 62.300 0.043 0.000 0.886 271 V CB 1.643 33.490 31.823 0.041 0.000 1.007 271 V HN 0.070 nan 8.190 nan 0.000 0.426 272 K N 3.092 123.528 120.400 0.061 0.000 2.419 272 K HA 0.491 4.811 4.320 0.000 0.000 0.282 272 K C -0.585 176.061 176.600 0.078 0.000 1.056 272 K CA 0.369 56.700 56.287 0.073 0.000 1.035 272 K CB 0.653 33.189 32.500 0.060 0.000 0.921 272 K HN 0.497 nan 8.250 nan 0.000 0.472 273 V N 1.548 121.523 119.914 0.102 0.000 2.971 273 V HA 0.818 4.938 4.120 0.000 0.000 0.309 273 V C -1.024 175.057 176.094 -0.021 0.000 1.130 273 V CA -1.017 61.315 62.300 0.054 0.000 0.964 273 V CB 2.155 34.017 31.823 0.066 0.000 1.029 273 V HN 0.790 nan 8.190 nan 0.000 0.427 274 A N 2.252 124.924 122.820 -0.247 0.000 2.572 274 A HA 1.039 5.359 4.320 0.000 0.000 0.295 274 A C -0.809 176.427 177.584 -0.579 0.000 1.072 274 A CA -0.128 51.453 52.037 -0.760 0.000 0.691 274 A CB 2.030 20.773 19.000 -0.430 0.000 1.291 274 A HN 1.787 nan 8.150 nan 0.000 0.404 275 A N 0.364 122.727 122.820 -0.762 0.000 2.435 275 A HA 0.877 5.197 4.320 0.000 0.000 0.304 275 A C -0.618 176.891 177.584 -0.125 0.000 1.064 275 A CA -0.149 51.718 52.037 -0.284 0.000 0.727 275 A CB 1.483 20.387 19.000 -0.161 0.000 1.284 275 A HN 2.255 nan 8.150 nan 0.000 0.415 276 V N -1.029 118.881 119.914 -0.007 0.000 2.888 276 V HA 0.548 4.668 4.120 0.000 0.000 0.309 276 V C -0.472 175.687 176.094 0.107 0.000 1.114 276 V CA -1.320 61.020 62.300 0.067 0.000 0.940 276 V CB 1.520 33.396 31.823 0.088 0.000 1.021 276 V HN 0.853 nan 8.190 nan 0.000 0.426 277 K N 2.325 122.793 120.400 0.113 0.000 2.489 277 K HA 0.459 4.779 4.320 0.000 0.000 0.278 277 K C 0.694 177.377 176.600 0.138 0.000 1.000 277 K CA 0.528 56.879 56.287 0.108 0.000 1.012 277 K CB 0.978 33.537 32.500 0.098 0.000 0.903 277 K HN 1.111 nan 8.250 nan 0.000 0.485 278 A N 5.503 128.364 122.820 0.068 0.000 2.492 278 A HA 0.158 4.478 4.320 0.000 0.000 0.236 278 A C -1.972 175.602 177.584 -0.018 0.000 1.078 278 A CA -0.901 51.124 52.037 -0.020 0.000 0.773 278 A CB -0.400 18.565 19.000 -0.058 0.000 1.023 278 A HN 0.471 nan 8.150 nan 0.000 0.504 279 P HA 0.423 nan 4.420 nan 0.000 0.274 279 P C 0.769 178.068 177.300 -0.002 0.000 1.231 279 P CA 1.241 64.305 63.100 -0.060 0.000 0.790 279 P CB 0.573 32.109 31.700 -0.273 0.000 0.951 280 G N 1.464 110.314 108.800 0.084 0.000 2.601 280 G HA2 -0.112 3.848 3.960 0.000 0.000 0.261 280 G HA3 -0.112 3.848 3.960 0.000 0.000 0.261 280 G C -0.716 174.324 174.900 0.232 0.000 1.289 280 G CA 0.346 45.528 45.100 0.137 0.000 0.920 280 G HN 0.781 nan 8.290 nan 0.000 0.571 281 F N -2.489 117.473 119.950 0.019 0.000 2.662 281 F HA 0.732 5.259 4.527 0.000 0.000 0.312 281 F C 1.099 176.910 175.800 0.018 0.000 1.113 281 F CA 0.378 58.388 58.000 0.018 0.000 0.951 281 F CB 0.996 40.010 39.000 0.025 0.000 1.344 281 F HN 2.389 nan 8.300 nan 0.000 0.462 282 G N 1.531 110.374 108.800 0.072 0.000 2.634 282 G HA2 -0.348 3.612 3.960 0.000 0.000 0.318 282 G HA3 -0.348 3.612 3.960 0.000 0.000 0.318 282 G C 0.493 175.333 174.900 -0.101 0.000 1.207 282 G CA 0.910 45.992 45.100 -0.029 0.000 0.987 282 G HN 0.843 nan 8.290 nan 0.000 0.547 283 D N 1.249 121.554 120.400 -0.160 0.000 2.106 283 D HA -0.028 4.612 4.640 0.000 0.000 0.203 283 D C 2.523 178.750 176.300 -0.122 0.000 0.977 283 D CA 1.511 55.444 54.000 -0.111 0.000 0.844 283 D CB -0.323 40.421 40.800 -0.094 0.000 1.002 283 D HN 0.679 nan 8.370 nan 0.000 0.461 284 R N 1.310 121.708 120.500 -0.170 0.000 2.355 284 R HA -0.034 4.306 4.340 0.000 0.000 0.219 284 R C 2.058 178.282 176.300 -0.126 0.000 1.107 284 R CA 0.750 56.764 56.100 -0.144 0.000 1.021 284 R CB -0.392 29.814 30.300 -0.156 0.000 0.852 284 R HN 0.081 nan 8.270 nan 0.000 0.475 285 R N 1.872 122.299 120.500 -0.122 0.000 2.057 285 R HA -0.075 4.265 4.340 0.000 0.000 0.229 285 R C 1.381 177.636 176.300 -0.075 0.000 1.136 285 R CA 1.654 57.705 56.100 -0.081 0.000 0.952 285 R CB -0.037 30.241 30.300 -0.036 0.000 0.848 285 R HN 0.244 nan 8.270 nan 0.000 0.430 286 K N 0.033 120.396 120.400 -0.062 0.000 2.147 286 K HA -0.049 4.271 4.320 0.000 0.000 0.205 286 K C 1.992 178.558 176.600 -0.057 0.000 1.049 286 K CA 1.336 57.593 56.287 -0.051 0.000 0.936 286 K CB -0.051 32.427 32.500 -0.038 0.000 0.722 286 K HN 0.249 nan 8.250 nan 0.000 0.446 287 A N 0.753 123.534 122.820 -0.064 0.000 1.930 287 A HA -0.057 4.263 4.320 0.000 0.000 0.215 287 A C 2.051 179.590 177.584 -0.074 0.000 1.176 287 A CA 1.049 53.049 52.037 -0.063 0.000 0.632 287 A CB -0.270 18.692 19.000 -0.063 0.000 0.819 287 A HN 0.149 nan 8.150 nan 0.000 0.445 288 M N -0.982 118.563 119.600 -0.092 0.000 2.200 288 M HA 0.001 4.481 4.480 0.000 0.000 0.265 288 M C 2.179 178.395 176.300 -0.140 0.000 1.066 288 M CA 1.047 56.278 55.300 -0.117 0.000 1.127 288 M CB -0.298 32.221 32.600 -0.136 0.000 1.379 288 M HN 0.478 nan 8.290 nan 0.000 0.420 289 L N 0.141 121.287 121.223 -0.128 0.000 2.042 289 L HA -0.286 4.054 4.340 0.000 0.000 0.210 289 L C 2.598 179.416 176.870 -0.086 0.000 1.076 289 L CA 1.484 56.252 54.840 -0.120 0.000 0.749 289 L CB -0.275 41.732 42.059 -0.085 0.000 0.893 289 L HN 0.296 nan 8.230 nan 0.000 0.432 290 Q N 0.237 119.996 119.800 -0.068 0.000 2.061 290 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 290 Q C 1.709 177.680 176.000 -0.049 0.000 0.984 290 Q CA 2.244 58.017 55.803 -0.049 0.000 0.846 290 Q CB -0.320 28.393 28.738 -0.042 0.000 0.902 290 Q HN 0.468 nan 8.270 nan 0.000 0.421 291 D N -0.214 120.149 120.400 -0.061 0.000 2.116 291 D HA -0.187 4.453 4.640 0.000 0.000 0.193 291 D C 1.923 178.195 176.300 -0.047 0.000 0.998 291 D CA 1.519 55.488 54.000 -0.053 0.000 0.836 291 D CB -0.313 40.450 40.800 -0.062 0.000 0.951 291 D HN 0.383 nan 8.370 nan 0.000 0.449 292 I N 1.030 121.559 120.570 -0.069 0.000 2.226 292 I HA -0.273 3.897 4.170 0.000 0.000 0.245 292 I C 2.511 178.615 176.117 -0.022 0.000 1.100 292 I CA 1.012 62.282 61.300 -0.050 0.000 1.374 292 I CB -0.358 37.586 38.000 -0.093 0.000 1.057 292 I HN -0.060 nan 8.210 nan 0.000 0.413 293 A N 1.074 123.878 122.820 -0.027 0.000 1.851 293 A HA -0.249 4.071 4.320 0.000 0.000 0.216 293 A C 2.413 179.994 177.584 -0.005 0.000 1.195 293 A CA 2.829 54.860 52.037 -0.010 0.000 0.622 293 A CB -1.325 17.667 19.000 -0.014 0.000 0.831 293 A HN 0.423 nan 8.150 nan 0.000 0.444 294 T N 0.611 115.157 114.554 -0.012 0.000 2.653 294 T HA -0.198 4.152 4.350 0.000 0.000 0.268 294 T C 1.822 176.520 174.700 -0.004 0.000 1.035 294 T CA 1.423 63.518 62.100 -0.008 0.000 1.154 294 T CB -0.481 68.379 68.868 -0.014 0.000 0.862 294 T HN 0.297 nan 8.240 nan 0.000 0.441 295 L N 1.661 122.881 121.223 -0.004 0.000 2.079 295 L HA -0.105 4.235 4.340 0.000 0.000 0.210 295 L C 2.271 179.145 176.870 0.007 0.000 1.081 295 L CA 2.346 57.187 54.840 0.002 0.000 0.752 295 L CB -1.106 40.957 42.059 0.006 0.000 0.896 295 L HN 0.538 nan 8.230 nan 0.000 0.433 296 T N -4.578 109.982 114.554 0.010 0.000 3.085 296 T HA 0.282 4.632 4.350 0.000 0.000 0.264 296 T C 1.125 175.837 174.700 0.019 0.000 1.019 296 T CA 0.319 62.428 62.100 0.015 0.000 0.910 296 T CB 0.152 69.035 68.868 0.024 0.000 1.059 296 T HN 0.479 nan 8.240 nan 0.000 0.542 297 G N 0.574 109.383 108.800 0.015 0.000 2.314 297 G HA2 0.093 4.053 3.960 0.000 0.000 0.292 297 G HA3 0.093 4.053 3.960 0.000 0.000 0.292 297 G C 0.300 175.217 174.900 0.029 0.000 1.059 297 G CA -0.150 44.961 45.100 0.019 0.000 0.982 297 G HN 1.049 nan 8.290 nan 0.000 0.505 298 G N -1.445 107.370 108.800 0.025 0.000 2.735 298 G HA2 0.865 4.825 3.960 0.000 0.000 0.301 298 G HA3 0.865 4.825 3.960 0.000 0.000 0.301 298 G C -0.380 174.529 174.900 0.015 0.000 1.279 298 G CA 0.131 45.249 45.100 0.029 0.000 1.019 298 G HN 0.698 nan 8.290 nan 0.000 0.497 299 T N -0.077 114.485 114.554 0.013 0.000 2.856 299 T HA 0.475 4.825 4.350 0.000 0.000 0.283 299 T C -0.200 174.500 174.700 0.000 0.000 1.008 299 T CA -0.375 61.727 62.100 0.004 0.000 0.997 299 T CB 1.841 70.711 68.868 0.003 0.000 0.992 299 T HN 0.374 nan 8.240 nan 0.000 0.454 300 V N 3.877 123.787 119.914 -0.006 0.000 2.408 300 V HA 0.287 4.407 4.120 0.000 0.000 0.267 300 V C 0.270 176.360 176.094 -0.007 0.000 1.047 300 V CA -0.616 61.679 62.300 -0.009 0.000 0.937 300 V CB -0.086 31.728 31.823 -0.016 0.000 0.999 300 V HN 0.762 nan 8.190 nan 0.000 0.472 301 I N 5.140 125.707 120.570 -0.005 0.000 2.308 301 I HA 0.249 4.419 4.170 0.000 0.000 0.293 301 I C 0.417 176.532 176.117 -0.004 0.000 1.078 301 I CA 0.442 61.739 61.300 -0.004 0.000 1.292 301 I CB 0.398 38.396 38.000 -0.003 0.000 1.423 301 I HN 0.653 nan 8.210 nan 0.000 0.493 302 S N 3.946 119.643 115.700 -0.005 0.000 2.454 302 S HA 0.328 4.798 4.470 0.000 0.000 0.306 302 S C 0.577 175.175 174.600 -0.002 0.000 1.100 302 S CA -0.926 57.272 58.200 -0.004 0.000 1.087 302 S CB 1.946 65.142 63.200 -0.007 0.000 1.019 302 S HN 0.586 nan 8.310 nan 0.000 0.480 303 E N 1.391 121.591 120.200 0.000 0.000 2.401 303 E HA -0.163 4.187 4.350 0.000 0.000 0.199 303 E C 0.893 177.493 176.600 0.001 0.000 1.023 303 E CA 0.914 57.314 56.400 0.001 0.000 0.859 303 E CB -0.030 29.673 29.700 0.004 0.000 0.780 303 E HN 0.754 nan 8.360 nan 0.000 0.523 304 E N -0.055 120.145 120.200 -0.000 0.000 2.358 304 E HA -0.051 4.299 4.350 0.000 0.000 0.195 304 E C 1.337 177.936 176.600 -0.002 0.000 1.010 304 E CA 0.544 56.943 56.400 -0.001 0.000 0.856 304 E CB 0.208 29.907 29.700 -0.002 0.000 0.795 304 E HN 0.322 nan 8.360 nan 0.000 0.504 305 I N -0.758 119.810 120.570 -0.003 0.000 4.018 305 I HA 0.269 4.439 4.170 0.000 0.000 0.337 305 I C 1.050 177.166 176.117 -0.003 0.000 1.327 305 I CA 0.050 61.348 61.300 -0.003 0.000 1.100 305 I CB 0.831 38.828 38.000 -0.004 0.000 1.025 305 I HN 0.130 nan 8.210 nan 0.000 0.396 306 G N 1.743 110.542 108.800 -0.002 0.000 2.130 306 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 306 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 306 G C 0.104 175.003 174.900 -0.002 0.000 0.999 306 G CA -0.364 44.735 45.100 -0.001 0.000 0.686 306 G HN 0.278 nan 8.290 nan 0.000 0.515 307 M N 0.616 120.214 119.600 -0.002 0.000 2.233 307 M HA 0.586 5.066 4.480 0.000 0.000 0.355 307 M C 0.366 176.665 176.300 -0.002 0.000 1.191 307 M CA -0.166 55.132 55.300 -0.003 0.000 1.101 307 M CB 1.103 33.701 32.600 -0.004 0.000 1.592 307 M HN 0.196 nan 8.290 nan 0.000 0.461 308 E N 1.642 121.840 120.200 -0.003 0.000 2.232 308 E HA 0.335 4.685 4.350 0.000 0.000 0.265 308 E C 0.248 176.846 176.600 -0.004 0.000 1.001 308 E CA -0.639 55.760 56.400 -0.003 0.000 0.870 308 E CB 1.793 31.491 29.700 -0.003 0.000 1.175 308 E HN 0.679 nan 8.360 nan 0.000 0.407 309 L N 1.155 122.376 121.223 -0.003 0.000 2.395 309 L HA -0.094 4.246 4.340 0.000 0.000 0.218 309 L C 1.593 178.458 176.870 -0.009 0.000 1.130 309 L CA 0.812 55.649 54.840 -0.005 0.000 0.826 309 L CB -0.102 41.957 42.059 -0.001 0.000 0.941 309 L HN 0.536 nan 8.230 nan 0.000 0.451 310 E N 0.372 120.567 120.200 -0.008 0.000 2.107 310 E HA -0.112 4.238 4.350 0.000 0.000 0.191 310 E C 0.748 177.339 176.600 -0.013 0.000 0.982 310 E CA 0.862 57.256 56.400 -0.010 0.000 0.809 310 E CB 0.090 29.785 29.700 -0.007 0.000 0.756 310 E HN 0.217 nan 8.360 nan 0.000 0.459 311 K N 0.676 121.069 120.400 -0.012 0.000 2.758 311 K HA 0.437 4.757 4.320 0.000 0.000 0.250 311 K C -0.985 175.605 176.600 -0.016 0.000 1.268 311 K CA -0.235 56.045 56.287 -0.013 0.000 1.228 311 K CB 0.817 33.312 32.500 -0.010 0.000 1.715 311 K HN -0.029 nan 8.250 nan 0.000 0.334 312 A N 1.222 124.029 122.820 -0.022 0.000 2.446 312 A HA 0.321 4.641 4.320 0.000 0.000 0.282 312 A C 0.020 177.580 177.584 -0.041 0.000 1.102 312 A CA -0.765 51.256 52.037 -0.027 0.000 0.737 312 A CB 0.700 19.686 19.000 -0.024 0.000 1.212 312 A HN 0.343 nan 8.150 nan 0.000 0.434 313 T N 0.094 114.622 114.554 -0.043 0.000 2.862 313 T HA 0.519 4.869 4.350 0.000 0.000 0.276 313 T C 1.372 176.018 174.700 -0.089 0.000 0.974 313 T CA -0.604 61.459 62.100 -0.062 0.000 0.966 313 T CB 0.379 69.219 68.868 -0.046 0.000 1.072 313 T HN 0.384 nan 8.240 nan 0.000 0.538 314 L N 0.233 121.376 121.223 -0.133 0.000 2.081 314 L HA -0.137 4.203 4.340 0.000 0.000 0.212 314 L C 3.052 179.859 176.870 -0.104 0.000 1.080 314 L CA 2.100 56.807 54.840 -0.220 0.000 0.754 314 L CB -0.616 41.283 42.059 -0.266 0.000 0.893 314 L HN 0.912 nan 8.230 nan 0.000 0.433 315 E N 0.111 120.285 120.200 -0.043 0.000 2.204 315 E HA -0.249 4.101 4.350 0.000 0.000 0.195 315 E C 1.347 177.955 176.600 0.014 0.000 0.990 315 E CA 1.315 57.717 56.400 0.005 0.000 0.821 315 E CB 0.044 29.745 29.700 0.002 0.000 0.750 315 E HN 0.525 nan 8.360 nan 0.000 0.477 316 D N 0.311 120.709 120.400 -0.003 0.000 2.183 316 D HA -0.073 4.567 4.640 0.000 0.000 0.203 316 D C 0.517 176.831 176.300 0.023 0.000 0.969 316 D CA 0.345 54.348 54.000 0.005 0.000 0.842 316 D CB 0.021 40.817 40.800 -0.007 0.000 0.957 316 D HN 0.151 nan 8.370 nan 0.000 0.484 317 L N 0.875 122.117 121.223 0.032 0.000 2.461 317 L HA 0.251 4.591 4.340 0.000 0.000 0.272 317 L C 1.408 178.354 176.870 0.127 0.000 1.197 317 L CA 0.179 55.065 54.840 0.077 0.000 0.836 317 L CB 0.697 42.807 42.059 0.085 0.000 1.105 317 L HN -0.139 nan 8.230 nan 0.000 0.477 318 G N 1.315 110.184 108.800 0.115 0.000 2.588 318 G HA2 0.500 4.460 3.960 0.000 0.000 0.281 318 G HA3 0.500 4.460 3.960 0.000 0.000 0.281 318 G C -0.995 173.975 174.900 0.117 0.000 1.236 318 G CA -0.232 44.925 45.100 0.095 0.000 0.969 318 G HN 0.546 nan 8.290 nan 0.000 0.504 319 Q N -1.644 118.183 119.800 0.045 0.000 2.386 319 Q HA 0.544 4.884 4.340 0.000 0.000 0.274 319 Q C -1.114 174.857 176.000 -0.049 0.000 1.011 319 Q CA -0.695 55.087 55.803 -0.034 0.000 0.867 319 Q CB 2.228 30.916 28.738 -0.083 0.000 1.409 319 Q HN 0.936 nan 8.270 nan 0.000 0.395 320 A N 1.791 124.563 122.820 -0.080 0.000 2.552 320 A HA 0.534 4.854 4.320 0.000 0.000 0.288 320 A C -0.615 176.920 177.584 -0.082 0.000 1.193 320 A CA -0.521 51.481 52.037 -0.058 0.000 0.713 320 A CB 1.543 20.527 19.000 -0.026 0.000 1.305 320 A HN 0.731 nan 8.150 nan 0.000 0.424 321 K N -0.892 119.474 120.400 -0.057 0.000 2.323 321 K HA 0.206 4.526 4.320 0.000 0.000 0.197 321 K C 0.350 176.921 176.600 -0.049 0.000 1.043 321 K CA 0.745 56.997 56.287 -0.058 0.000 0.997 321 K CB 0.274 32.748 32.500 -0.044 0.000 0.807 321 K HN 0.511 nan 8.250 nan 0.000 0.497 322 R N -0.270 120.207 120.500 -0.037 0.000 2.634 322 R HA 0.209 4.549 4.340 0.000 0.000 0.263 322 R C -1.925 174.363 176.300 -0.021 0.000 1.060 322 R CA -0.598 55.485 56.100 -0.029 0.000 0.898 322 R CB 2.048 32.334 30.300 -0.023 0.000 1.253 322 R HN -0.056 nan 8.270 nan 0.000 0.461 323 V N -0.600 119.303 119.914 -0.018 0.000 3.049 323 V HA 0.859 4.979 4.120 0.000 0.000 0.309 323 V C -1.442 174.642 176.094 -0.017 0.000 1.148 323 V CA -0.684 61.606 62.300 -0.017 0.000 0.990 323 V CB 2.384 34.202 31.823 -0.010 0.000 1.039 323 V HN 0.410 nan 8.190 nan 0.000 0.430 324 V N 5.084 124.980 119.914 -0.030 0.000 2.524 324 V HA 0.555 4.675 4.120 0.000 0.000 0.297 324 V C -0.319 175.752 176.094 -0.038 0.000 1.035 324 V CA -0.287 62.000 62.300 -0.021 0.000 0.867 324 V CB 1.482 33.292 31.823 -0.022 0.000 1.004 324 V HN 1.035 nan 8.190 nan 0.000 0.426 325 I N 1.211 121.782 120.570 0.002 0.000 2.433 325 I HA 0.708 4.878 4.170 0.000 0.000 0.292 325 I C -0.481 175.686 176.117 0.084 0.000 1.001 325 I CA -0.459 60.843 61.300 0.002 0.000 1.119 325 I CB 2.061 40.069 38.000 0.012 0.000 1.289 325 I HN 0.395 nan 8.210 nan 0.000 0.438 326 N N 4.369 123.062 118.700 -0.013 0.000 2.538 326 N HA 0.203 4.943 4.740 0.000 0.000 0.292 326 N C 0.792 176.139 175.510 -0.271 0.000 1.262 326 N CA -0.616 52.424 53.050 -0.016 0.000 0.976 326 N CB 1.133 39.582 38.487 -0.064 0.000 1.161 326 N HN 0.688 nan 8.380 nan 0.000 0.598 327 K N 0.123 120.350 120.400 -0.289 0.000 2.127 327 K HA -0.211 4.109 4.320 0.000 0.000 0.208 327 K C -0.355 175.943 176.600 -0.504 0.000 1.047 327 K CA 2.349 58.287 56.287 -0.582 0.000 0.927 327 K CB 0.020 32.417 32.500 -0.173 0.000 0.716 327 K HN 0.617 nan 8.250 nan 0.000 0.450 328 D N -2.309 117.925 120.400 -0.277 0.000 2.563 328 D HA 0.096 4.736 4.640 0.000 0.000 0.256 328 D C -0.639 175.571 176.300 -0.149 0.000 1.400 328 D CA -0.397 53.494 54.000 -0.182 0.000 0.800 328 D CB 0.849 41.585 40.800 -0.107 0.000 1.145 328 D HN -0.141 nan 8.370 nan 0.000 0.501 329 T N 0.033 114.480 114.554 -0.179 0.000 2.916 329 T HA 0.604 4.954 4.350 0.000 0.000 0.298 329 T C -1.032 173.495 174.700 -0.289 0.000 1.031 329 T CA -0.319 61.658 62.100 -0.204 0.000 0.993 329 T CB 2.102 70.887 68.868 -0.139 0.000 1.045 329 T HN -0.133 nan 8.240 nan 0.000 0.454 330 T N 2.249 116.490 114.554 -0.522 0.000 2.829 330 T HA 0.679 5.029 4.350 0.000 0.000 0.280 330 T C -0.459 173.925 174.700 -0.527 0.000 0.999 330 T CA -0.547 61.192 62.100 -0.602 0.000 0.983 330 T CB 1.561 69.805 68.868 -1.041 0.000 0.968 330 T HN 0.621 nan 8.240 nan 0.000 0.446 331 T N 3.159 117.553 114.554 -0.267 0.000 2.949 331 T HA 0.614 4.964 4.350 0.000 0.000 0.300 331 T C -0.778 173.887 174.700 -0.059 0.000 0.988 331 T CA -0.657 61.357 62.100 -0.143 0.000 0.993 331 T CB 0.108 68.914 68.868 -0.103 0.000 0.984 331 T HN 0.464 nan 8.240 nan 0.000 0.442 332 I N 5.845 126.418 120.570 0.005 0.000 2.331 332 I HA 0.453 4.623 4.170 0.000 0.000 0.292 332 I C -0.162 175.964 176.117 0.015 0.000 0.998 332 I CA -0.786 60.532 61.300 0.029 0.000 1.267 332 I CB 1.249 39.298 38.000 0.081 0.000 1.386 332 I HN 0.575 nan 8.210 nan 0.000 0.476 333 I N 5.956 126.526 120.570 0.000 0.000 2.362 333 I HA 0.256 4.426 4.170 0.000 0.000 0.289 333 I C -0.587 175.525 176.117 -0.009 0.000 0.994 333 I CA -0.424 60.873 61.300 -0.006 0.000 1.158 333 I CB 1.341 39.333 38.000 -0.013 0.000 1.315 333 I HN 0.594 nan 8.210 nan 0.000 0.451 334 D N 4.912 125.307 120.400 -0.007 0.000 3.515 334 D HA -0.106 4.534 4.640 0.000 0.000 0.247 334 D C -0.038 176.254 176.300 -0.013 0.000 1.084 334 D CA 0.851 54.844 54.000 -0.011 0.000 1.030 334 D CB -0.321 40.469 40.800 -0.017 0.000 0.946 334 D HN 0.809 nan 8.370 nan 0.000 0.420 335 G N 0.733 109.529 108.800 -0.006 0.000 2.444 335 G HA2 0.432 4.392 3.960 0.000 0.000 0.268 335 G HA3 0.432 4.392 3.960 0.000 0.000 0.268 335 G C 1.393 176.288 174.900 -0.009 0.000 1.203 335 G CA -0.332 44.765 45.100 -0.005 0.000 0.835 335 G HN 0.368 nan 8.290 nan 0.000 0.543 336 V N 2.229 122.136 119.914 -0.011 0.000 2.913 336 V HA -0.004 4.116 4.120 0.000 0.000 0.260 336 V C 2.163 178.256 176.094 -0.001 0.000 1.098 336 V CA 0.987 63.281 62.300 -0.010 0.000 1.121 336 V CB -1.152 30.664 31.823 -0.011 0.000 0.714 336 V HN 0.817 nan 8.190 nan 0.000 0.487 337 G N 1.250 110.051 108.800 0.002 0.000 2.178 337 G HA2 0.041 4.001 3.960 0.000 0.000 0.244 337 G HA3 0.041 4.001 3.960 0.000 0.000 0.244 337 G C -0.130 174.771 174.900 0.001 0.000 1.213 337 G CA -0.130 44.972 45.100 0.003 0.000 0.912 337 G HN 0.578 nan 8.290 nan 0.000 0.474 338 E N 2.033 122.233 120.200 0.001 0.000 2.283 338 E HA 0.103 4.453 4.350 0.000 0.000 0.278 338 E C 0.684 177.283 176.600 -0.002 0.000 1.027 338 E CA -0.310 56.089 56.400 -0.000 0.000 0.843 338 E CB 1.701 31.402 29.700 0.001 0.000 1.062 338 E HN 0.667 nan 8.360 nan 0.000 0.401 339 E N 1.817 122.016 120.200 -0.002 0.000 2.396 339 E HA -0.234 4.116 4.350 0.000 0.000 0.200 339 E C 1.623 178.221 176.600 -0.003 0.000 1.023 339 E CA 0.660 57.058 56.400 -0.003 0.000 0.857 339 E CB -0.046 29.652 29.700 -0.004 0.000 0.775 339 E HN 0.602 nan 8.360 nan 0.000 0.525 340 A N 1.840 124.658 122.820 -0.003 0.000 1.841 340 A HA -0.204 4.116 4.320 0.000 0.000 0.216 340 A C 2.448 180.030 177.584 -0.004 0.000 1.199 340 A CA 1.956 53.991 52.037 -0.003 0.000 0.621 340 A CB -0.880 18.119 19.000 -0.002 0.000 0.835 340 A HN 0.330 nan 8.150 nan 0.000 0.445 341 A N -0.400 122.418 122.820 -0.003 0.000 1.902 341 A HA -0.045 4.276 4.320 0.000 0.000 0.217 341 A C 2.153 179.733 177.584 -0.006 0.000 1.181 341 A CA 1.569 53.603 52.037 -0.004 0.000 0.623 341 A CB -0.668 18.331 19.000 -0.003 0.000 0.818 341 A HN 0.533 nan 8.150 nan 0.000 0.443 342 I N -1.172 119.394 120.570 -0.006 0.000 2.163 342 I HA -0.245 3.925 4.170 0.000 0.000 0.240 342 I C 2.747 178.860 176.117 -0.008 0.000 1.081 342 I CA 1.524 62.820 61.300 -0.007 0.000 1.353 342 I CB -0.487 37.510 38.000 -0.005 0.000 1.054 342 I HN 0.265 nan 8.210 nan 0.000 0.407 343 Q N 1.491 121.287 119.800 -0.007 0.000 2.077 343 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 343 Q C 2.217 178.212 176.000 -0.008 0.000 0.989 343 Q CA 2.241 58.039 55.803 -0.007 0.000 0.853 343 Q CB -1.143 27.591 28.738 -0.006 0.000 0.907 343 Q HN 0.529 nan 8.270 nan 0.000 0.418 344 G N -0.069 108.727 108.800 -0.008 0.000 2.469 344 G HA2 -0.352 3.608 3.960 0.000 0.000 0.220 344 G HA3 -0.352 3.608 3.960 0.000 0.000 0.220 344 G C 1.615 176.508 174.900 -0.011 0.000 1.136 344 G CA 1.147 46.242 45.100 -0.008 0.000 0.759 344 G HN 0.396 nan 8.290 nan 0.000 0.562 345 R N -0.167 120.326 120.500 -0.012 0.000 2.148 345 R HA 0.081 4.421 4.340 0.000 0.000 0.223 345 R C 2.490 178.780 176.300 -0.017 0.000 1.088 345 R CA 0.966 57.057 56.100 -0.015 0.000 0.985 345 R CB -0.414 29.876 30.300 -0.016 0.000 0.880 345 R HN 0.219 nan 8.270 nan 0.000 0.451 346 V N 0.649 120.555 119.914 -0.015 0.000 2.427 346 V HA -0.155 3.965 4.120 0.000 0.000 0.248 346 V C 2.276 178.361 176.094 -0.015 0.000 1.051 346 V CA 1.795 64.086 62.300 -0.015 0.000 1.048 346 V CB -0.625 31.191 31.823 -0.013 0.000 0.666 346 V HN 0.535 nan 8.190 nan 0.000 0.456 347 A N -0.961 121.851 122.820 -0.013 0.000 1.969 347 A HA -0.250 4.070 4.320 0.000 0.000 0.218 347 A C 2.178 179.754 177.584 -0.014 0.000 1.169 347 A CA 1.671 53.700 52.037 -0.012 0.000 0.635 347 A CB -0.362 18.632 19.000 -0.010 0.000 0.810 347 A HN 0.615 nan 8.150 nan 0.000 0.445 348 Q N -0.562 119.229 119.800 -0.015 0.000 2.046 348 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 348 Q C 1.947 177.935 176.000 -0.019 0.000 0.975 348 Q CA 1.576 57.369 55.803 -0.017 0.000 0.836 348 Q CB -0.242 28.486 28.738 -0.018 0.000 0.896 348 Q HN 0.752 nan 8.270 nan 0.000 0.428 349 I N -0.126 120.431 120.570 -0.022 0.000 2.439 349 I HA -0.190 3.980 4.170 0.000 0.000 0.251 349 I C 2.350 178.452 176.117 -0.025 0.000 1.139 349 I CA 0.477 61.761 61.300 -0.027 0.000 1.438 349 I CB -0.126 37.855 38.000 -0.031 0.000 1.085 349 I HN 0.075 nan 8.210 nan 0.000 0.427 350 R N 1.056 121.544 120.500 -0.021 0.000 2.112 350 R HA -0.250 4.090 4.340 0.000 0.000 0.242 350 R C 2.334 178.623 176.300 -0.018 0.000 1.137 350 R CA 1.968 58.057 56.100 -0.018 0.000 0.944 350 R CB -0.305 29.986 30.300 -0.015 0.000 0.857 350 R HN 0.381 nan 8.270 nan 0.000 0.435 351 Q N -0.571 119.220 119.800 -0.016 0.000 2.119 351 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 351 Q C 2.082 178.072 176.000 -0.016 0.000 0.972 351 Q CA 1.415 57.209 55.803 -0.015 0.000 0.847 351 Q CB 0.101 28.831 28.738 -0.013 0.000 0.903 351 Q HN 0.517 nan 8.270 nan 0.000 0.433 352 Q N 0.144 119.932 119.800 -0.020 0.000 2.234 352 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 352 Q C 1.964 177.950 176.000 -0.023 0.000 0.980 352 Q CA 1.002 56.792 55.803 -0.022 0.000 0.869 352 Q CB -0.205 28.516 28.738 -0.028 0.000 0.912 352 Q HN 0.505 nan 8.270 nan 0.000 0.436 353 I N 0.966 121.522 120.570 -0.024 0.000 2.676 353 I HA -0.198 3.972 4.170 0.000 0.000 0.259 353 I C 1.912 178.019 176.117 -0.017 0.000 1.194 353 I CA 0.604 61.889 61.300 -0.024 0.000 1.473 353 I CB -0.217 37.768 38.000 -0.025 0.000 1.096 353 I HN 0.057 nan 8.210 nan 0.000 0.443 354 E N 1.516 121.707 120.200 -0.014 0.000 2.047 354 E HA -0.187 4.163 4.350 0.000 0.000 0.191 354 E C 1.738 178.333 176.600 -0.009 0.000 0.987 354 E CA 1.324 57.717 56.400 -0.010 0.000 0.799 354 E CB -0.353 29.341 29.700 -0.009 0.000 0.752 354 E HN 0.590 nan 8.360 nan 0.000 0.449 355 E N 0.743 120.937 120.200 -0.010 0.000 2.489 355 E HA 0.239 4.589 4.350 0.000 0.000 0.193 355 E C 0.126 176.723 176.600 -0.006 0.000 1.057 355 E CA 0.146 56.542 56.400 -0.007 0.000 0.866 355 E CB 0.322 30.017 29.700 -0.008 0.000 0.916 355 E HN 0.077 nan 8.360 nan 0.000 0.500 356 A N 1.665 124.480 122.820 -0.009 0.000 2.515 356 A HA 0.065 4.385 4.320 0.000 0.000 0.263 356 A C 1.370 178.954 177.584 0.001 0.000 1.096 356 A CA 0.193 52.226 52.037 -0.006 0.000 0.769 356 A CB -0.144 18.848 19.000 -0.014 0.000 1.040 356 A HN 0.282 nan 8.150 nan 0.000 0.505 357 T N 0.002 114.560 114.554 0.007 0.000 3.051 357 T HA 0.197 4.547 4.350 0.000 0.000 0.255 357 T C 0.921 175.633 174.700 0.019 0.000 1.085 357 T CA 0.757 62.863 62.100 0.011 0.000 1.109 357 T CB -0.066 68.809 68.868 0.011 0.000 0.921 357 T HN 0.736 nan 8.240 nan 0.000 0.488 358 S N -0.307 115.410 115.700 0.028 0.000 2.568 358 S HA 0.362 4.832 4.470 0.000 0.000 0.302 358 S C 0.283 174.912 174.600 0.048 0.000 1.082 358 S CA -0.707 57.521 58.200 0.046 0.000 1.009 358 S CB 1.653 64.894 63.200 0.070 0.000 1.069 358 S HN 0.099 nan 8.310 nan 0.000 0.500 359 D N 1.187 121.624 120.400 0.061 0.000 2.123 359 D HA -0.089 4.551 4.640 0.000 0.000 0.200 359 D C 1.368 177.705 176.300 0.063 0.000 0.976 359 D CA 1.247 55.278 54.000 0.051 0.000 0.831 359 D CB -0.240 40.592 40.800 0.053 0.000 0.974 359 D HN 0.737 nan 8.370 nan 0.000 0.469 360 Y N 2.245 122.544 120.300 -0.000 0.000 2.151 360 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 360 Y C 1.797 177.692 175.900 -0.009 0.000 1.166 360 Y CA 1.726 59.825 58.100 -0.001 0.000 1.163 360 Y CB -0.101 38.360 38.460 0.003 0.000 0.974 360 Y HN -0.060 nan 8.280 nan 0.000 0.511 361 D N -0.639 119.763 120.400 0.003 0.000 2.269 361 D HA -0.131 4.509 4.640 0.000 0.000 0.208 361 D C 2.120 178.358 176.300 -0.103 0.000 0.963 361 D CA 0.763 54.727 54.000 -0.061 0.000 0.864 361 D CB -0.090 40.718 40.800 0.014 0.000 0.936 361 D HN 0.409 nan 8.370 nan 0.000 0.505 362 R N 0.959 121.411 120.500 -0.079 0.000 2.064 362 R HA -0.109 4.231 4.340 0.000 0.000 0.228 362 R C 2.282 178.517 176.300 -0.109 0.000 1.144 362 R CA 1.136 57.193 56.100 -0.072 0.000 0.932 362 R CB 0.129 30.406 30.300 -0.039 0.000 0.833 362 R HN 0.056 nan 8.270 nan 0.000 0.429 363 E N 0.979 121.098 120.200 -0.136 0.000 2.086 363 E HA -0.253 4.097 4.350 0.000 0.000 0.200 363 E C 1.739 178.231 176.600 -0.180 0.000 1.012 363 E CA 1.144 57.458 56.400 -0.143 0.000 0.812 363 E CB -0.273 29.338 29.700 -0.147 0.000 0.743 363 E HN 0.210 nan 8.360 nan 0.000 0.453 364 K N 0.658 120.884 120.400 -0.290 0.000 2.280 364 K HA -0.024 4.296 4.320 0.000 0.000 0.202 364 K C 2.322 178.825 176.600 -0.160 0.000 1.047 364 K CA 0.620 56.744 56.287 -0.272 0.000 0.942 364 K CB -0.240 32.029 32.500 -0.384 0.000 0.739 364 K HN 0.268 nan 8.250 nan 0.000 0.457 365 L N -0.090 121.054 121.223 -0.132 0.000 2.168 365 L HA -0.044 4.296 4.340 0.000 0.000 0.203 365 L C 2.285 179.114 176.870 -0.069 0.000 1.078 365 L CA 0.623 55.410 54.840 -0.088 0.000 0.780 365 L CB -0.373 41.642 42.059 -0.073 0.000 0.939 365 L HN 0.072 nan 8.230 nan 0.000 0.451 366 Q N 0.192 119.952 119.800 -0.067 0.000 2.291 366 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 366 Q C 1.907 177.880 176.000 -0.044 0.000 0.976 366 Q CA 1.199 56.973 55.803 -0.049 0.000 0.875 366 Q CB 0.051 28.762 28.738 -0.044 0.000 0.927 366 Q HN 0.488 nan 8.270 nan 0.000 0.450 367 E N -0.031 120.135 120.200 -0.056 0.000 2.158 367 E HA -0.079 4.271 4.350 0.000 0.000 0.191 367 E C 1.898 178.477 176.600 -0.035 0.000 0.982 367 E CA 0.356 56.730 56.400 -0.043 0.000 0.823 367 E CB 0.215 29.882 29.700 -0.054 0.000 0.766 367 E HN 0.237 nan 8.360 nan 0.000 0.468 368 R N 0.415 120.887 120.500 -0.047 0.000 2.090 368 R HA -0.090 4.250 4.340 0.000 0.000 0.228 368 R C 2.676 178.958 176.300 -0.030 0.000 1.110 368 R CA 1.328 57.403 56.100 -0.041 0.000 0.973 368 R CB -0.436 29.832 30.300 -0.053 0.000 0.869 368 R HN 0.173 nan 8.270 nan 0.000 0.440 369 V N -1.107 118.789 119.914 -0.030 0.000 2.261 369 V HA -0.133 3.987 4.120 0.000 0.000 0.246 369 V C 2.357 178.441 176.094 -0.016 0.000 1.047 369 V CA 1.838 64.125 62.300 -0.023 0.000 1.015 369 V CB -1.152 30.657 31.823 -0.023 0.000 0.642 369 V HN 0.223 nan 8.190 nan 0.000 0.446 370 A N 0.457 123.267 122.820 -0.016 0.000 1.917 370 A HA -0.254 4.066 4.320 0.000 0.000 0.219 370 A C 2.343 179.926 177.584 -0.002 0.000 1.182 370 A CA 2.506 54.537 52.037 -0.009 0.000 0.633 370 A CB -0.704 18.290 19.000 -0.010 0.000 0.819 370 A HN 0.655 nan 8.150 nan 0.000 0.448 371 K N -1.341 119.059 120.400 0.000 0.000 2.025 371 K HA -0.075 4.245 4.320 0.000 0.000 0.207 371 K C 1.925 178.531 176.600 0.010 0.000 1.049 371 K CA 1.344 57.639 56.287 0.013 0.000 0.933 371 K CB -0.250 32.263 32.500 0.022 0.000 0.714 371 K HN 0.365 nan 8.250 nan 0.000 0.438 372 L N 0.293 121.515 121.223 -0.001 0.000 2.049 372 L HA 0.031 4.371 4.340 0.000 0.000 0.203 372 L C 1.994 178.863 176.870 -0.002 0.000 1.074 372 L CA 1.788 56.627 54.840 -0.003 0.000 0.749 372 L CB -0.677 41.375 42.059 -0.012 0.000 0.907 372 L HN 0.092 nan 8.230 nan 0.000 0.439 373 A N -1.330 121.487 122.820 -0.006 0.000 2.123 373 A HA 0.199 4.519 4.320 0.000 0.000 0.214 373 A C 2.145 179.726 177.584 -0.004 0.000 1.152 373 A CA 0.806 52.840 52.037 -0.006 0.000 0.728 373 A CB -0.976 18.019 19.000 -0.008 0.000 0.814 373 A HN 0.480 nan 8.150 nan 0.000 0.464 374 G N -0.530 108.269 108.800 -0.003 0.000 2.430 374 G HA2 0.367 4.327 3.960 0.000 0.000 0.216 374 G HA3 0.367 4.327 3.960 0.000 0.000 0.216 374 G C 1.120 176.020 174.900 -0.001 0.000 1.146 374 G CA 0.666 45.765 45.100 -0.002 0.000 0.793 374 G HN 1.565 nan 8.290 nan 0.000 0.537 375 G N -1.529 107.272 108.800 0.002 0.000 2.806 375 G HA2 -0.027 3.933 3.960 0.000 0.000 0.236 375 G HA3 -0.027 3.933 3.960 0.000 0.000 0.236 375 G C -0.604 174.297 174.900 0.001 0.000 1.387 375 G CA -0.223 44.879 45.100 0.003 0.000 0.884 375 G HN 0.984 nan 8.290 nan 0.000 0.560 376 V N 0.266 120.180 119.914 -0.001 0.000 2.588 376 V HA 0.734 4.854 4.120 0.000 0.000 0.304 376 V C 0.688 176.777 176.094 -0.009 0.000 1.042 376 V CA -0.084 62.212 62.300 -0.005 0.000 0.877 376 V CB 1.646 33.466 31.823 -0.005 0.000 0.996 376 V HN 2.045 nan 8.190 nan 0.000 0.425 377 A N 4.383 127.196 122.820 -0.012 0.000 2.269 377 A HA 0.691 5.011 4.320 0.000 0.000 0.302 377 A C -0.190 177.385 177.584 -0.015 0.000 1.266 377 A CA -0.354 51.675 52.037 -0.012 0.000 0.894 377 A CB 0.767 19.759 19.000 -0.013 0.000 1.147 377 A HN 1.371 nan 8.150 nan 0.000 0.537 378 V N 2.191 122.097 119.914 -0.013 0.000 2.481 378 V HA 0.715 4.835 4.120 0.000 0.000 0.286 378 V C -0.327 175.760 176.094 -0.012 0.000 1.042 378 V CA -0.573 61.718 62.300 -0.014 0.000 0.928 378 V CB 1.019 32.834 31.823 -0.013 0.000 0.986 378 V HN 0.598 nan 8.190 nan 0.000 0.462 379 I N 5.357 125.919 120.570 -0.013 0.000 2.428 379 I HA 0.394 4.564 4.170 0.000 0.000 0.279 379 I C 0.273 176.385 176.117 -0.009 0.000 1.040 379 I CA -0.543 60.751 61.300 -0.010 0.000 1.171 379 I CB 1.067 39.061 38.000 -0.010 0.000 1.312 379 I HN 0.644 nan 8.210 nan 0.000 0.470 380 K N 4.994 125.389 120.400 -0.008 0.000 2.416 380 K HA 0.299 4.619 4.320 0.000 0.000 0.283 380 K C -0.471 176.126 176.600 -0.005 0.000 1.037 380 K CA -0.299 55.984 56.287 -0.007 0.000 0.995 380 K CB 1.450 33.946 32.500 -0.007 0.000 0.938 380 K HN 0.291 nan 8.250 nan 0.000 0.475 381 V N 2.844 122.756 119.914 -0.004 0.000 2.407 381 V HA 0.262 4.382 4.120 0.000 0.000 0.278 381 V C 0.740 176.832 176.094 -0.003 0.000 1.037 381 V CA -0.636 61.662 62.300 -0.003 0.000 0.900 381 V CB 1.359 33.181 31.823 -0.002 0.000 0.983 381 V HN 0.917 nan 8.190 nan 0.000 0.459 382 G N 3.016 111.814 108.800 -0.003 0.000 2.412 382 G HA2 0.826 4.786 3.960 0.000 0.000 0.318 382 G HA3 0.826 4.786 3.960 0.000 0.000 0.318 382 G C -0.456 174.443 174.900 -0.002 0.000 1.146 382 G CA 0.201 45.300 45.100 -0.003 0.000 0.882 382 G HN 1.224 nan 8.290 nan 0.000 0.501 383 A N -0.486 122.333 122.820 -0.002 0.000 2.467 383 A HA 0.778 5.098 4.320 0.000 0.000 0.301 383 A C 0.679 178.262 177.584 -0.002 0.000 1.126 383 A CA 0.418 52.454 52.037 -0.002 0.000 0.632 383 A CB 0.318 19.317 19.000 -0.002 0.000 1.331 383 A HN 1.798 nan 8.150 nan 0.000 0.482 384 A N -0.894 121.925 122.820 -0.002 0.000 2.030 384 A HA 0.510 4.830 4.320 0.000 0.000 0.215 384 A C 1.149 178.732 177.584 -0.002 0.000 1.164 384 A CA 2.077 54.112 52.037 -0.002 0.000 0.697 384 A CB -0.267 18.732 19.000 -0.002 0.000 0.827 384 A HN 2.184 nan 8.150 nan 0.000 0.457 385 T N -2.584 111.969 114.554 -0.002 0.000 2.916 385 T HA 0.355 4.705 4.350 0.000 0.000 0.305 385 T C 0.495 175.194 174.700 -0.001 0.000 1.119 385 T CA 0.091 62.190 62.100 -0.001 0.000 1.008 385 T CB 1.638 70.505 68.868 -0.001 0.000 1.129 385 T HN 0.290 nan 8.240 nan 0.000 0.480 386 E N 1.824 122.023 120.200 -0.001 0.000 2.065 386 E HA -0.168 4.182 4.350 0.000 0.000 0.201 386 E C 1.902 178.501 176.600 -0.001 0.000 1.016 386 E CA 2.292 58.691 56.400 -0.001 0.000 0.818 386 E CB -0.261 29.438 29.700 -0.001 0.000 0.749 386 E HN 0.622 nan 8.360 nan 0.000 0.453 387 V N 0.985 120.899 119.914 -0.001 0.000 2.453 387 V HA -0.276 3.844 4.120 0.000 0.000 0.252 387 V C 2.367 178.460 176.094 -0.001 0.000 1.068 387 V CA 2.375 64.675 62.300 -0.001 0.000 1.070 387 V CB -0.680 31.143 31.823 -0.001 0.000 0.664 387 V HN 0.353 nan 8.190 nan 0.000 0.461 388 E N -0.888 119.311 120.200 -0.001 0.000 2.170 388 E HA -0.111 4.239 4.350 0.000 0.000 0.191 388 E C 2.127 178.726 176.600 -0.001 0.000 0.981 388 E CA 0.700 57.100 56.400 -0.001 0.000 0.830 388 E CB 0.033 29.733 29.700 -0.001 0.000 0.775 388 E HN 0.563 nan 8.360 nan 0.000 0.470 389 M N 0.347 119.947 119.600 -0.001 0.000 2.276 389 M HA -0.032 4.448 4.480 0.000 0.000 0.262 389 M C 1.924 178.225 176.300 0.000 0.000 1.098 389 M CA 1.174 56.473 55.300 -0.001 0.000 1.167 389 M CB -0.044 32.555 32.600 -0.001 0.000 1.337 389 M HN -0.149 nan 8.290 nan 0.000 0.446 390 K N 0.359 120.759 120.400 0.000 0.000 2.442 390 K HA -0.169 4.151 4.320 0.000 0.000 0.198 390 K C 1.872 178.473 176.600 0.002 0.000 1.044 390 K CA 0.862 57.150 56.287 0.001 0.000 0.948 390 K CB 0.058 32.558 32.500 0.001 0.000 0.762 390 K HN 0.363 nan 8.250 nan 0.000 0.472 391 E N 1.432 121.633 120.200 0.001 0.000 2.011 391 E HA -0.188 4.162 4.350 0.000 0.000 0.191 391 E C 1.771 178.373 176.600 0.003 0.000 0.980 391 E CA 1.242 57.644 56.400 0.002 0.000 0.814 391 E CB -0.028 29.672 29.700 0.001 0.000 0.775 391 E HN 0.102 nan 8.360 nan 0.000 0.454 392 K N 1.119 121.521 120.400 0.002 0.000 2.107 392 K HA -0.247 4.073 4.320 0.000 0.000 0.211 392 K C 2.338 178.941 176.600 0.004 0.000 1.049 392 K CA 2.061 58.349 56.287 0.002 0.000 0.927 392 K CB -0.178 32.322 32.500 0.001 0.000 0.714 392 K HN -0.026 nan 8.250 nan 0.000 0.452 393 K N 0.108 120.511 120.400 0.004 0.000 2.000 393 K HA -0.243 4.077 4.320 0.000 0.000 0.218 393 K C 2.005 178.611 176.600 0.010 0.000 1.053 393 K CA 1.857 58.148 56.287 0.005 0.000 0.946 393 K CB -0.401 32.101 32.500 0.004 0.000 0.723 393 K HN 0.268 nan 8.250 nan 0.000 0.446 394 A N 1.345 124.172 122.820 0.011 0.000 1.917 394 A HA -0.224 4.096 4.320 0.000 0.000 0.219 394 A C 2.210 179.806 177.584 0.020 0.000 1.182 394 A CA 1.900 53.947 52.037 0.017 0.000 0.633 394 A CB -0.625 18.383 19.000 0.013 0.000 0.819 394 A HN 0.462 nan 8.150 nan 0.000 0.448 395 R N -0.738 119.771 120.500 0.014 0.000 2.096 395 R HA -0.075 4.265 4.340 0.000 0.000 0.235 395 R C 2.033 178.344 176.300 0.018 0.000 1.127 395 R CA 1.506 57.614 56.100 0.013 0.000 0.968 395 R CB -0.374 29.930 30.300 0.007 0.000 0.861 395 R HN 0.358 nan 8.270 nan 0.000 0.440 396 V N 1.135 121.058 119.914 0.015 0.000 2.255 396 V HA -0.263 3.857 4.120 0.000 0.000 0.247 396 V C 1.967 178.076 176.094 0.025 0.000 1.051 396 V CA 2.029 64.338 62.300 0.015 0.000 1.018 396 V CB -0.465 31.362 31.823 0.007 0.000 0.641 396 V HN 0.422 nan 8.190 nan 0.000 0.445 397 E N -0.366 119.853 120.200 0.031 0.000 2.147 397 E HA -0.277 4.073 4.350 0.000 0.000 0.199 397 E C 1.957 178.624 176.600 0.112 0.000 1.005 397 E CA 1.571 58.003 56.400 0.054 0.000 0.810 397 E CB -0.167 29.568 29.700 0.058 0.000 0.736 397 E HN 0.632 nan 8.360 nan 0.000 0.460 398 D N -0.120 120.331 120.400 0.085 0.000 2.084 398 D HA -0.099 4.541 4.640 0.000 0.000 0.196 398 D C 1.930 178.282 176.300 0.087 0.000 0.985 398 D CA 1.270 55.320 54.000 0.082 0.000 0.826 398 D CB -0.158 40.663 40.800 0.035 0.000 0.978 398 D HN 0.151 nan 8.370 nan 0.000 0.456 399 A N 1.007 123.860 122.820 0.055 0.000 1.930 399 A HA -0.113 4.207 4.320 0.000 0.000 0.217 399 A C 2.304 179.920 177.584 0.053 0.000 1.175 399 A CA 0.827 52.891 52.037 0.045 0.000 0.627 399 A CB -0.810 18.206 19.000 0.025 0.000 0.815 399 A HN 0.243 nan 8.150 nan 0.000 0.443 400 L N -1.237 120.012 121.223 0.043 0.000 1.989 400 L HA -0.247 4.093 4.340 0.000 0.000 0.211 400 L C 2.614 179.492 176.870 0.013 0.000 1.071 400 L CA 2.098 56.943 54.840 0.008 0.000 0.749 400 L CB -0.496 41.547 42.059 -0.028 0.000 0.890 400 L HN 0.504 nan 8.230 nan 0.000 0.431 401 H N -0.167 118.903 119.070 -0.001 0.000 2.261 401 H HA -0.249 4.307 4.556 0.000 0.000 0.290 401 H C 2.112 177.442 175.328 0.003 0.000 1.081 401 H CA 2.058 58.107 56.048 0.001 0.000 1.196 401 H CB -0.472 29.290 29.762 0.001 0.000 1.350 401 H HN 0.557 nan 8.280 nan 0.000 0.498 402 A N -0.175 122.744 122.820 0.165 0.000 2.024 402 A HA -0.154 4.167 4.320 0.000 0.000 0.220 402 A C 2.650 180.270 177.584 0.060 0.000 1.164 402 A CA 2.028 54.117 52.037 0.087 0.000 0.643 402 A CB -0.708 18.323 19.000 0.052 0.000 0.806 402 A HN 0.477 nan 8.150 nan 0.000 0.451 403 T N -0.819 113.765 114.554 0.050 0.000 2.812 403 T HA -0.077 4.273 4.350 0.000 0.000 0.264 403 T C 2.070 176.785 174.700 0.026 0.000 1.042 403 T CA 1.325 63.443 62.100 0.029 0.000 1.140 403 T CB -0.173 68.706 68.868 0.018 0.000 0.870 403 T HN 0.510 nan 8.240 nan 0.000 0.445 404 R N 0.772 121.286 120.500 0.025 0.000 2.120 404 R HA 0.048 4.388 4.340 0.000 0.000 0.234 404 R C 2.433 178.751 176.300 0.031 0.000 1.123 404 R CA 1.184 57.293 56.100 0.015 0.000 0.975 404 R CB -0.226 30.072 30.300 -0.004 0.000 0.866 404 R HN 0.313 nan 8.270 nan 0.000 0.446 405 A N -0.054 122.796 122.820 0.050 0.000 2.169 405 A HA 0.155 4.475 4.320 0.000 0.000 0.212 405 A C 1.963 179.568 177.584 0.035 0.000 1.153 405 A CA 0.981 53.047 52.037 0.049 0.000 0.756 405 A CB -0.040 18.999 19.000 0.065 0.000 0.813 405 A HN 0.366 nan 8.150 nan 0.000 0.471 406 A N -0.516 122.322 122.820 0.030 0.000 1.878 406 A HA 0.134 4.454 4.320 0.000 0.000 0.213 406 A C 1.977 179.573 177.584 0.019 0.000 1.192 406 A CA 1.221 53.272 52.037 0.023 0.000 0.619 406 A CB -0.789 18.224 19.000 0.021 0.000 0.837 406 A HN 0.325 nan 8.150 nan 0.000 0.446 407 V N 0.612 120.536 119.914 0.017 0.000 2.527 407 V HA -0.311 3.809 4.120 0.000 0.000 0.255 407 V C 2.290 178.392 176.094 0.014 0.000 1.081 407 V CA 2.436 64.744 62.300 0.013 0.000 1.092 407 V CB -0.842 30.987 31.823 0.010 0.000 0.673 407 V HN 0.629 nan 8.190 nan 0.000 0.470 408 E N -0.684 119.526 120.200 0.017 0.000 2.075 408 E HA -0.029 4.321 4.350 0.000 0.000 0.190 408 E C 1.552 178.162 176.600 0.016 0.000 0.969 408 E CA 0.837 57.248 56.400 0.017 0.000 0.815 408 E CB 0.150 29.863 29.700 0.021 0.000 0.776 408 E HN 0.628 nan 8.360 nan 0.000 0.457 409 E N -0.606 119.604 120.200 0.018 0.000 2.789 409 E HA 0.223 4.573 4.350 0.000 0.000 0.217 409 E C 0.014 176.624 176.600 0.016 0.000 0.970 409 E CA 0.090 56.500 56.400 0.016 0.000 1.201 409 E CB 1.777 31.488 29.700 0.017 0.000 1.069 409 E HN 0.241 nan 8.360 nan 0.000 0.499 410 G N 1.131 109.942 108.800 0.017 0.000 2.698 410 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 410 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 410 G C -0.401 174.510 174.900 0.018 0.000 1.345 410 G CA -0.472 44.638 45.100 0.016 0.000 0.871 410 G HN 0.518 nan 8.290 nan 0.000 0.540 411 V N -2.521 117.404 119.914 0.018 0.000 3.001 411 V HA 1.007 5.127 4.120 0.000 0.000 0.314 411 V C 0.453 176.559 176.094 0.020 0.000 1.099 411 V CA 0.230 62.541 62.300 0.018 0.000 0.989 411 V CB 1.481 33.314 31.823 0.017 0.000 1.040 411 V HN 2.557 nan 8.190 nan 0.000 0.434 412 V N -0.824 119.102 119.914 0.020 0.000 3.188 412 V HA 0.962 5.082 4.120 0.000 0.000 0.305 412 V C 0.392 176.500 176.094 0.022 0.000 1.232 412 V CA -0.804 61.510 62.300 0.023 0.000 1.043 412 V CB 1.162 33.000 31.823 0.024 0.000 1.068 412 V HN 2.429 nan 8.190 nan 0.000 0.439 413 A N 1.206 124.042 122.820 0.027 0.000 2.567 413 A HA 0.347 4.667 4.320 0.000 0.000 0.263 413 A C 1.609 179.204 177.584 0.017 0.000 1.030 413 A CA 0.791 52.843 52.037 0.025 0.000 0.833 413 A CB -0.705 18.318 19.000 0.038 0.000 0.924 413 A HN 2.256 nan 8.150 nan 0.000 0.518 414 G N 2.361 111.165 108.800 0.006 0.000 2.586 414 G HA2 0.111 4.071 3.960 0.000 0.000 0.215 414 G HA3 0.111 4.071 3.960 0.000 0.000 0.215 414 G C 0.974 175.874 174.900 0.001 0.000 1.128 414 G CA 0.830 45.931 45.100 0.001 0.000 0.774 414 G HN 1.214 nan 8.290 nan 0.000 0.543 415 G N -0.700 108.103 108.800 0.005 0.000 3.371 415 G HA2 0.405 4.365 3.960 0.000 0.000 0.248 415 G HA3 0.405 4.365 3.960 0.000 0.000 0.248 415 G C 1.177 176.091 174.900 0.024 0.000 1.161 415 G CA 0.274 45.378 45.100 0.007 0.000 0.796 415 G HN 1.146 nan 8.290 nan 0.000 0.539 416 G N -0.596 108.217 108.800 0.022 0.000 2.155 416 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 416 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 416 G C 1.239 176.160 174.900 0.034 0.000 0.983 416 G CA 0.628 45.745 45.100 0.027 0.000 0.676 416 G HN 0.547 nan 8.290 nan 0.000 0.528 417 V N 0.597 120.532 119.914 0.036 0.000 2.261 417 V HA -0.033 4.087 4.120 0.000 0.000 0.246 417 V C 3.296 179.418 176.094 0.046 0.000 1.047 417 V CA 2.868 65.195 62.300 0.046 0.000 1.015 417 V CB -1.466 30.383 31.823 0.044 0.000 0.642 417 V HN 1.063 nan 8.190 nan 0.000 0.446 418 A N 0.408 123.251 122.820 0.039 0.000 1.894 418 A HA -0.275 4.045 4.320 0.000 0.000 0.220 418 A C 2.238 179.842 177.584 0.034 0.000 1.237 418 A CA 2.431 54.490 52.037 0.036 0.000 0.660 418 A CB -0.885 18.133 19.000 0.030 0.000 0.835 418 A HN 0.387 nan 8.150 nan 0.000 0.461 419 L N -0.415 120.826 121.223 0.031 0.000 2.013 419 L HA -0.174 4.166 4.340 0.000 0.000 0.212 419 L C 2.533 179.421 176.870 0.030 0.000 1.073 419 L CA 1.664 56.521 54.840 0.028 0.000 0.753 419 L CB -1.075 40.999 42.059 0.026 0.000 0.890 419 L HN 0.414 nan 8.230 nan 0.000 0.432 420 I N -0.737 119.854 120.570 0.035 0.000 2.286 420 I HA -0.314 3.856 4.170 0.000 0.000 0.248 420 I C 2.688 178.828 176.117 0.039 0.000 1.115 420 I CA 1.001 62.323 61.300 0.037 0.000 1.392 420 I CB -0.430 37.597 38.000 0.045 0.000 1.065 420 I HN 0.328 nan 8.210 nan 0.000 0.418 421 R N 1.225 121.752 120.500 0.045 0.000 2.070 421 R HA -0.158 4.182 4.340 0.000 0.000 0.233 421 R C 2.355 178.676 176.300 0.035 0.000 1.137 421 R CA 2.347 58.475 56.100 0.047 0.000 0.945 421 R CB -0.659 29.673 30.300 0.054 0.000 0.845 421 R HN 0.309 nan 8.270 nan 0.000 0.430 422 V N -1.128 118.804 119.914 0.030 0.000 2.407 422 V HA -0.073 4.047 4.120 0.000 0.000 0.248 422 V C 2.194 178.300 176.094 0.021 0.000 1.055 422 V CA 1.831 64.145 62.300 0.023 0.000 1.049 422 V CB -1.281 30.555 31.823 0.020 0.000 0.662 422 V HN 0.393 nan 8.190 nan 0.000 0.455 423 A N 1.418 124.251 122.820 0.022 0.000 1.972 423 A HA -0.150 4.170 4.320 0.000 0.000 0.219 423 A C 2.587 180.182 177.584 0.018 0.000 1.169 423 A CA 2.485 54.533 52.037 0.018 0.000 0.635 423 A CB -0.934 18.078 19.000 0.019 0.000 0.810 423 A HN 1.006 nan 8.150 nan 0.000 0.446 424 S N -0.445 115.268 115.700 0.021 0.000 2.414 424 S HA -0.075 4.395 4.470 0.000 0.000 0.227 424 S C 1.831 176.441 174.600 0.016 0.000 1.022 424 S CA 1.068 59.279 58.200 0.020 0.000 0.958 424 S CB -0.251 62.965 63.200 0.025 0.000 0.797 424 S HN 0.584 nan 8.310 nan 0.000 0.493 425 K N 1.243 121.654 120.400 0.017 0.000 1.985 425 K HA -0.019 4.301 4.320 0.000 0.000 0.210 425 K C 0.927 177.534 176.600 0.011 0.000 1.047 425 K CA 1.493 57.789 56.287 0.014 0.000 0.932 425 K CB -0.637 31.872 32.500 0.015 0.000 0.716 425 K HN 0.492 nan 8.250 nan 0.000 0.439 426 L N -0.563 120.667 121.223 0.011 0.000 2.955 426 L HA 0.311 4.652 4.340 0.000 0.000 0.238 426 L C 1.144 178.019 176.870 0.008 0.000 1.359 426 L CA -0.099 54.746 54.840 0.008 0.000 1.214 426 L CB 0.117 42.181 42.059 0.008 0.000 1.600 426 L HN -0.071 nan 8.230 nan 0.000 0.442 427 A N -0.943 121.881 122.820 0.008 0.000 2.119 427 A HA -0.057 4.263 4.320 0.000 0.000 0.216 427 A C 1.758 179.345 177.584 0.005 0.000 1.152 427 A CA 0.903 52.944 52.037 0.007 0.000 0.708 427 A CB -0.180 18.824 19.000 0.007 0.000 0.805 427 A HN 0.464 nan 8.150 nan 0.000 0.460 428 D N -0.833 119.570 120.400 0.005 0.000 2.289 428 D HA 0.038 4.678 4.640 0.000 0.000 0.207 428 D C 0.639 176.941 176.300 0.003 0.000 0.966 428 D CA -0.024 53.978 54.000 0.003 0.000 0.868 428 D CB -0.287 40.514 40.800 0.003 0.000 0.943 428 D HN 0.347 nan 8.370 nan 0.000 0.514 429 L N 2.224 123.450 121.223 0.004 0.000 2.737 429 L HA -0.093 4.247 4.340 0.000 0.000 0.279 429 L C 0.303 177.174 176.870 0.003 0.000 1.200 429 L CA 0.699 55.541 54.840 0.003 0.000 0.952 429 L CB 0.061 42.122 42.059 0.004 0.000 1.240 429 L HN -0.217 nan 8.230 nan 0.000 0.486 430 R N 3.281 123.783 120.500 0.003 0.000 2.875 430 R HA 0.817 5.157 4.340 0.000 0.000 0.251 430 R C 0.133 176.434 176.300 0.002 0.000 1.123 430 R CA -0.286 55.815 56.100 0.002 0.000 1.064 430 R CB 1.262 31.563 30.300 0.002 0.000 1.205 430 R HN 0.799 nan 8.270 nan 0.000 0.503 431 G N -0.360 108.441 108.800 0.002 0.000 3.262 431 G HA2 0.341 4.301 3.960 0.000 0.000 0.229 431 G HA3 0.341 4.301 3.960 0.000 0.000 0.229 431 G C -0.317 174.584 174.900 0.002 0.000 1.280 431 G CA -0.124 44.977 45.100 0.002 0.000 0.951 431 G HN 0.322 nan 8.290 nan 0.000 0.589 432 Q N -0.344 119.457 119.800 0.001 0.000 2.389 432 Q HA 0.172 4.512 4.340 0.000 0.000 0.198 432 Q C 1.152 177.153 176.000 0.001 0.000 0.967 432 Q CA 0.037 55.840 55.803 0.001 0.000 0.863 432 Q CB -0.290 28.449 28.738 0.001 0.000 0.987 432 Q HN 0.555 nan 8.270 nan 0.000 0.557 433 N N 1.310 120.011 118.700 0.001 0.000 2.412 433 N HA -0.082 4.658 4.740 0.000 0.000 0.254 433 N C 0.320 175.831 175.510 0.002 0.000 1.232 433 N CA -0.018 53.032 53.050 0.002 0.000 0.880 433 N CB 0.557 39.045 38.487 0.002 0.000 1.076 433 N HN 0.265 nan 8.380 nan 0.000 0.458 434 E N 1.459 121.660 120.200 0.001 0.000 2.338 434 E HA -0.174 4.176 4.350 0.000 0.000 0.197 434 E C 0.281 176.882 176.600 0.002 0.000 1.007 434 E CA 0.808 57.209 56.400 0.002 0.000 0.849 434 E CB 0.119 29.820 29.700 0.001 0.000 0.774 434 E HN 0.554 nan 8.360 nan 0.000 0.506 435 D N 1.254 121.656 120.400 0.002 0.000 2.178 435 D HA -0.169 4.471 4.640 0.000 0.000 0.201 435 D C 1.815 178.117 176.300 0.003 0.000 0.980 435 D CA 1.020 55.021 54.000 0.003 0.000 0.842 435 D CB -0.080 40.722 40.800 0.003 0.000 0.948 435 D HN 0.336 nan 8.370 nan 0.000 0.472 436 Q N -0.088 119.714 119.800 0.003 0.000 2.245 436 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 436 Q C 1.618 177.620 176.000 0.003 0.000 0.955 436 Q CA 0.533 56.338 55.803 0.003 0.000 0.870 436 Q CB 0.267 29.006 28.738 0.003 0.000 0.945 436 Q HN 0.125 nan 8.270 nan 0.000 0.461 437 N N -0.492 118.210 118.700 0.003 0.000 2.216 437 N HA -0.114 4.626 4.740 0.000 0.000 0.183 437 N C 1.684 177.196 175.510 0.004 0.000 1.017 437 N CA 0.850 53.902 53.050 0.003 0.000 0.861 437 N CB -0.144 38.345 38.487 0.003 0.000 0.986 437 N HN 0.057 nan 8.380 nan 0.000 0.428 438 V N 0.937 120.853 119.914 0.004 0.000 2.392 438 V HA -0.166 3.954 4.120 0.000 0.000 0.249 438 V C 2.353 178.450 176.094 0.005 0.000 1.059 438 V CA 2.026 64.329 62.300 0.004 0.000 1.051 438 V CB -1.118 30.707 31.823 0.004 0.000 0.658 438 V HN 0.349 nan 8.190 nan 0.000 0.455 439 G N -0.125 108.678 108.800 0.005 0.000 2.408 439 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 439 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 439 G C 1.518 176.421 174.900 0.006 0.000 1.150 439 G CA 1.029 46.133 45.100 0.006 0.000 0.776 439 G HN 0.526 nan 8.290 nan 0.000 0.542 440 I N 0.063 120.637 120.570 0.005 0.000 2.202 440 I HA -0.060 4.110 4.170 0.000 0.000 0.242 440 I C 2.679 178.800 176.117 0.006 0.000 1.091 440 I CA 1.026 62.329 61.300 0.006 0.000 1.368 440 I CB -0.144 37.859 38.000 0.005 0.000 1.058 440 I HN -0.048 nan 8.210 nan 0.000 0.410 441 K N 0.856 121.260 120.400 0.006 0.000 2.097 441 K HA -0.096 4.224 4.320 0.000 0.000 0.206 441 K C 2.020 178.624 176.600 0.007 0.000 1.049 441 K CA 1.002 57.293 56.287 0.006 0.000 0.933 441 K CB -0.654 31.850 32.500 0.005 0.000 0.717 441 K HN 0.092 nan 8.250 nan 0.000 0.442 442 V N 0.618 120.536 119.914 0.007 0.000 2.252 442 V HA -0.315 3.805 4.120 0.000 0.000 0.249 442 V C 2.178 178.278 176.094 0.009 0.000 1.056 442 V CA 2.238 64.543 62.300 0.008 0.000 1.022 442 V CB -0.765 31.063 31.823 0.008 0.000 0.641 442 V HN 0.414 nan 8.190 nan 0.000 0.445 443 A N -1.114 121.711 122.820 0.010 0.000 1.968 443 A HA -0.054 4.266 4.320 0.000 0.000 0.217 443 A C 2.199 179.790 177.584 0.011 0.000 1.169 443 A CA 1.324 53.368 52.037 0.011 0.000 0.638 443 A CB -0.376 18.630 19.000 0.010 0.000 0.812 443 A HN 0.498 nan 8.150 nan 0.000 0.446 444 L N -1.228 120.001 121.223 0.010 0.000 2.005 444 L HA -0.121 4.219 4.340 0.000 0.000 0.207 444 L C 2.767 179.644 176.870 0.012 0.000 1.072 444 L CA 1.603 56.449 54.840 0.011 0.000 0.744 444 L CB -0.422 41.642 42.059 0.010 0.000 0.895 444 L HN 0.423 nan 8.230 nan 0.000 0.433 445 R N 0.200 120.707 120.500 0.011 0.000 2.159 445 R HA -0.174 4.166 4.340 0.000 0.000 0.237 445 R C 2.063 178.370 176.300 0.012 0.000 1.131 445 R CA 1.253 57.359 56.100 0.011 0.000 0.982 445 R CB -0.115 30.190 30.300 0.009 0.000 0.868 445 R HN 0.368 nan 8.270 nan 0.000 0.453 446 A N 0.026 122.854 122.820 0.013 0.000 2.119 446 A HA -0.043 4.277 4.320 0.000 0.000 0.216 446 A C 1.866 179.460 177.584 0.016 0.000 1.152 446 A CA 0.735 52.781 52.037 0.014 0.000 0.708 446 A CB -0.157 18.852 19.000 0.015 0.000 0.805 446 A HN 0.322 nan 8.150 nan 0.000 0.460 447 M N -0.372 119.238 119.600 0.017 0.000 2.558 447 M HA -0.016 4.464 4.480 0.000 0.000 0.255 447 M C 0.962 177.275 176.300 0.020 0.000 1.113 447 M CA 0.682 55.993 55.300 0.019 0.000 1.097 447 M CB -0.114 32.497 32.600 0.019 0.000 1.426 447 M HN 0.413 nan 8.290 nan 0.000 0.488 448 E N 0.708 120.919 120.200 0.018 0.000 2.502 448 E HA 0.067 4.417 4.350 0.000 0.000 0.194 448 E C 1.838 178.448 176.600 0.018 0.000 1.062 448 E CA 0.297 56.708 56.400 0.019 0.000 0.867 448 E CB 0.042 29.751 29.700 0.016 0.000 0.888 448 E HN 0.471 nan 8.360 nan 0.000 0.510 449 A N 2.610 125.440 122.820 0.017 0.000 1.855 449 A HA -0.065 4.255 4.320 0.000 0.000 0.215 449 A C -0.257 177.336 177.584 0.016 0.000 1.191 449 A CA 0.920 52.966 52.037 0.015 0.000 0.613 449 A CB -1.300 17.709 19.000 0.014 0.000 0.829 449 A HN 0.121 nan 8.150 nan 0.000 0.442 450 P HA -0.172 nan 4.420 nan 0.000 0.213 450 P C 1.799 179.113 177.300 0.023 0.000 1.170 450 P CA 1.086 64.197 63.100 0.019 0.000 0.902 450 P CB -0.146 31.566 31.700 0.020 0.000 0.789 451 L N -0.520 120.720 121.223 0.029 0.000 1.963 451 L HA -0.238 4.102 4.340 0.000 0.000 0.220 451 L C 2.505 179.392 176.870 0.029 0.000 1.076 451 L CA 2.082 56.945 54.840 0.038 0.000 0.772 451 L CB -0.752 41.334 42.059 0.045 0.000 0.892 451 L HN -0.264 nan 8.230 nan 0.000 0.435 452 R N -1.093 119.418 120.500 0.019 0.000 2.117 452 R HA -0.253 4.087 4.340 0.000 0.000 0.243 452 R C 2.352 178.658 176.300 0.011 0.000 1.143 452 R CA 1.846 57.952 56.100 0.009 0.000 0.968 452 R CB -0.378 29.925 30.300 0.006 0.000 0.863 452 R HN 0.484 nan 8.270 nan 0.000 0.444 453 Q N 0.513 120.322 119.800 0.015 0.000 2.046 453 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 453 Q C 1.817 177.828 176.000 0.019 0.000 0.975 453 Q CA 1.583 57.394 55.803 0.014 0.000 0.836 453 Q CB -0.077 28.668 28.738 0.012 0.000 0.896 453 Q HN 0.286 nan 8.270 nan 0.000 0.428 454 I N -0.224 120.362 120.570 0.026 0.000 2.118 454 I HA -0.288 3.882 4.170 0.000 0.000 0.241 454 I C 2.179 178.326 176.117 0.050 0.000 1.070 454 I CA 1.219 62.539 61.300 0.034 0.000 1.327 454 I CB -1.191 36.834 38.000 0.042 0.000 1.034 454 I HN 0.103 nan 8.210 nan 0.000 0.405 455 V N 0.975 120.927 119.914 0.064 0.000 2.324 455 V HA -0.293 3.827 4.120 0.000 0.000 0.250 455 V C 2.577 178.688 176.094 0.029 0.000 1.060 455 V CA 1.900 64.236 62.300 0.060 0.000 1.042 455 V CB -0.620 31.200 31.823 -0.004 0.000 0.650 455 V HN 0.318 nan 8.190 nan 0.000 0.450 456 L N 0.526 121.759 121.223 0.016 0.000 2.005 456 L HA -0.138 4.202 4.340 0.000 0.000 0.207 456 L C 2.220 179.097 176.870 0.013 0.000 1.072 456 L CA 1.885 56.731 54.840 0.009 0.000 0.744 456 L CB -0.823 41.239 42.059 0.006 0.000 0.895 456 L HN 0.323 nan 8.230 nan 0.000 0.433 457 N N -0.960 117.748 118.700 0.014 0.000 2.396 457 N HA -0.228 4.512 4.740 0.000 0.000 0.191 457 N C 1.419 176.937 175.510 0.014 0.000 1.015 457 N CA 1.663 54.720 53.050 0.012 0.000 0.893 457 N CB -0.741 37.752 38.487 0.011 0.000 0.956 457 N HN 0.454 nan 8.380 nan 0.000 0.445 458 C N -1.509 117.805 119.300 0.024 0.000 3.038 458 C HA 0.444 4.904 4.460 0.000 0.000 0.279 458 C C 1.586 176.591 174.990 0.025 0.000 1.276 458 C CA -0.172 58.863 59.018 0.028 0.000 1.697 458 C CB -0.670 27.100 27.740 0.050 0.000 2.032 458 C HN 0.557 nan 8.230 nan 0.000 0.636 459 G N 1.718 110.529 108.800 0.018 0.000 2.160 459 G HA2 -0.179 3.781 3.960 0.000 0.000 0.251 459 G HA3 -0.179 3.781 3.960 0.000 0.000 0.251 459 G C -0.280 174.626 174.900 0.011 0.000 1.008 459 G CA 0.191 45.298 45.100 0.012 0.000 0.724 459 G HN 0.554 nan 8.290 nan 0.000 0.514 460 E N 0.458 120.665 120.200 0.012 0.000 2.250 460 E HA 0.357 4.707 4.350 0.000 0.000 0.269 460 E C 0.302 176.886 176.600 -0.027 0.000 1.018 460 E CA -0.820 55.576 56.400 -0.007 0.000 0.873 460 E CB 0.774 30.469 29.700 -0.009 0.000 1.134 460 E HN 0.296 nan 8.360 nan 0.000 0.403 461 E N 2.432 122.610 120.200 -0.037 0.000 2.493 461 E HA -0.019 4.331 4.350 0.000 0.000 0.255 461 E C -1.680 174.887 176.600 -0.054 0.000 0.999 461 E CA -1.071 55.306 56.400 -0.037 0.000 0.934 461 E CB 0.510 30.188 29.700 -0.036 0.000 0.940 461 E HN 0.230 nan 8.360 nan 0.000 0.473 462 P HA -0.106 nan 4.420 nan 0.000 0.214 462 P C 1.415 178.690 177.300 -0.042 0.000 1.167 462 P CA 1.021 64.096 63.100 -0.043 0.000 0.882 462 P CB 0.062 31.750 31.700 -0.020 0.000 0.777 463 S N -0.141 115.544 115.700 -0.026 0.000 2.408 463 S HA -0.228 4.242 4.470 0.000 0.000 0.241 463 S C 2.062 176.646 174.600 -0.026 0.000 1.080 463 S CA 2.082 60.270 58.200 -0.020 0.000 1.109 463 S CB -2.046 61.145 63.200 -0.015 0.000 0.966 463 S HN -0.033 nan 8.310 nan 0.000 0.449 464 V N 0.900 120.792 119.914 -0.036 0.000 2.407 464 V HA -0.049 4.071 4.120 0.000 0.000 0.245 464 V C 2.578 178.643 176.094 -0.047 0.000 1.041 464 V CA 1.364 63.642 62.300 -0.036 0.000 1.040 464 V CB -0.413 31.391 31.823 -0.032 0.000 0.671 464 V HN 0.457 nan 8.190 nan 0.000 0.455 465 V N 0.147 120.002 119.914 -0.098 0.000 2.307 465 V HA -0.234 3.886 4.120 0.000 0.000 0.245 465 V C 2.675 178.745 176.094 -0.040 0.000 1.045 465 V CA 2.003 64.220 62.300 -0.139 0.000 1.024 465 V CB -0.934 30.629 31.823 -0.434 0.000 0.651 465 V HN 0.560 nan 8.190 nan 0.000 0.449 466 A N 0.759 123.558 122.820 -0.035 0.000 1.859 466 A HA -0.362 3.958 4.320 0.000 0.000 0.217 466 A C 2.046 179.639 177.584 0.014 0.000 1.198 466 A CA 2.618 54.656 52.037 0.003 0.000 0.629 466 A CB -1.161 17.840 19.000 0.001 0.000 0.830 466 A HN 0.707 nan 8.150 nan 0.000 0.446 467 N N -0.640 118.061 118.700 0.000 0.000 2.132 467 N HA -0.220 4.520 4.740 0.000 0.000 0.191 467 N C 1.707 177.217 175.510 -0.000 0.000 1.015 467 N CA 3.040 56.091 53.050 0.001 0.000 0.864 467 N CB -0.437 38.045 38.487 -0.009 0.000 1.006 467 N HN 0.556 nan 8.380 nan 0.000 0.430 468 T N -2.201 112.345 114.554 -0.014 0.000 2.896 468 T HA 0.004 4.354 4.350 0.000 0.000 0.263 468 T C 1.887 176.605 174.700 0.029 0.000 1.050 468 T CA 1.220 63.290 62.100 -0.050 0.000 1.140 468 T CB -0.665 68.077 68.868 -0.210 0.000 0.877 468 T HN 0.024 nan 8.240 nan 0.000 0.457 469 V N 1.969 121.937 119.914 0.089 0.000 2.392 469 V HA -0.152 3.968 4.120 0.000 0.000 0.249 469 V C 2.867 179.050 176.094 0.149 0.000 1.059 469 V CA 1.941 64.328 62.300 0.145 0.000 1.051 469 V CB -0.628 31.272 31.823 0.130 0.000 0.658 469 V HN 0.529 nan 8.190 nan 0.000 0.455 470 K N 0.387 120.840 120.400 0.089 0.000 2.057 470 K HA -0.128 4.192 4.320 0.000 0.000 0.207 470 K C 2.122 178.758 176.600 0.059 0.000 1.049 470 K CA 1.536 57.862 56.287 0.065 0.000 0.931 470 K CB -0.656 31.867 32.500 0.038 0.000 0.714 470 K HN 0.573 nan 8.250 nan 0.000 0.440 471 G N 0.926 109.756 108.800 0.050 0.000 2.708 471 G HA2 -0.055 3.905 3.960 0.000 0.000 0.210 471 G HA3 -0.055 3.905 3.960 0.000 0.000 0.210 471 G C 0.638 175.550 174.900 0.020 0.000 1.141 471 G CA 0.548 45.663 45.100 0.025 0.000 0.788 471 G HN 0.335 nan 8.290 nan 0.000 0.531 472 G N -1.076 107.777 108.800 0.087 0.000 2.583 472 G HA2 0.524 4.484 3.960 0.000 0.000 0.280 472 G HA3 0.524 4.484 3.960 0.000 0.000 0.280 472 G C -1.209 173.710 174.900 0.031 0.000 1.376 472 G CA -0.529 44.586 45.100 0.026 0.000 1.043 472 G HN 0.084 nan 8.290 nan 0.000 0.538 473 D N -1.388 119.012 120.400 0.000 0.000 2.527 473 D HA 0.530 5.170 4.640 0.000 0.000 0.233 473 D C 0.838 177.181 176.300 0.072 0.000 1.063 473 D CA 0.800 54.816 54.000 0.026 0.000 0.880 473 D CB 2.012 42.801 40.800 -0.018 0.000 1.457 473 D HN 0.853 nan 8.370 nan 0.000 0.475 474 G N 2.157 110.994 108.800 0.062 0.000 2.583 474 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 474 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 474 G C 0.389 175.347 174.900 0.096 0.000 1.203 474 G CA -0.154 44.986 45.100 0.066 0.000 0.987 474 G HN 0.560 nan 8.290 nan 0.000 0.554 475 N N 0.610 119.371 118.700 0.102 0.000 2.389 475 N HA 0.193 4.933 4.740 0.000 0.000 0.237 475 N C -0.135 175.474 175.510 0.165 0.000 1.148 475 N CA 0.105 53.220 53.050 0.108 0.000 0.854 475 N CB 0.066 38.598 38.487 0.075 0.000 1.115 475 N HN 0.455 nan 8.380 nan 0.000 0.492 476 Y N 0.815 121.146 120.300 0.051 0.000 2.359 476 Y HA 0.481 5.031 4.550 0.000 0.000 0.330 476 Y C 0.749 176.712 175.900 0.104 0.000 1.143 476 Y CA -0.054 58.090 58.100 0.073 0.000 1.318 476 Y CB 0.620 39.118 38.460 0.062 0.000 1.234 476 Y HN 0.133 nan 8.280 nan 0.000 0.522 477 G N 3.654 112.293 108.800 -0.269 0.000 2.546 477 G HA2 0.281 4.241 3.960 0.000 0.000 0.297 477 G HA3 0.281 4.241 3.960 0.000 0.000 0.297 477 G C -2.578 172.248 174.900 -0.122 0.000 1.376 477 G CA -0.944 44.077 45.100 -0.132 0.000 0.786 477 G HN 0.602 nan 8.290 nan 0.000 0.481 478 Y N 1.331 121.534 120.300 -0.162 0.000 2.341 478 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 478 Y C -0.311 175.444 175.900 -0.242 0.000 1.014 478 Y CA -1.468 56.433 58.100 -0.333 0.000 1.111 478 Y CB 1.805 40.060 38.460 -0.341 0.000 1.194 478 Y HN 0.480 nan 8.280 nan 0.000 0.462 479 N N 4.743 123.017 118.700 -0.710 0.000 2.462 479 N HA 0.259 4.999 4.740 0.000 0.000 0.242 479 N C 0.300 175.252 175.510 -0.930 0.000 1.010 479 N CA 0.361 53.063 53.050 -0.579 0.000 0.939 479 N CB 1.341 39.605 38.487 -0.373 0.000 1.127 479 N HN 0.862 nan 8.380 nan 0.000 0.509 480 A N 3.672 126.075 122.820 -0.694 0.000 2.070 480 A HA -0.017 4.303 4.320 0.000 0.000 0.220 480 A C 2.001 179.416 177.584 -0.281 0.000 1.159 480 A CA 1.601 53.352 52.037 -0.475 0.000 0.656 480 A CB -0.622 18.331 19.000 -0.080 0.000 0.800 480 A HN 0.737 nan 8.150 nan 0.000 0.453 481 A N -0.470 122.212 122.820 -0.231 0.000 1.969 481 A HA -0.042 4.278 4.320 0.000 0.000 0.218 481 A C 2.243 179.733 177.584 -0.156 0.000 1.169 481 A CA 2.222 54.169 52.037 -0.149 0.000 0.635 481 A CB -0.785 18.146 19.000 -0.115 0.000 0.810 481 A HN 0.822 nan 8.150 nan 0.000 0.445 482 T N -3.132 111.291 114.554 -0.218 0.000 3.044 482 T HA 0.213 4.563 4.350 0.000 0.000 0.260 482 T C 0.247 174.821 174.700 -0.209 0.000 1.019 482 T CA 0.683 62.677 62.100 -0.175 0.000 0.921 482 T CB -0.342 68.439 68.868 -0.146 0.000 1.053 482 T HN 0.626 nan 8.240 nan 0.000 0.533 483 E N 0.034 120.024 120.200 -0.350 0.000 2.539 483 E HA -0.219 4.131 4.350 0.000 0.000 0.253 483 E C -0.495 175.947 176.600 -0.265 0.000 1.145 483 E CA 0.706 56.919 56.400 -0.312 0.000 0.738 483 E CB -2.293 27.403 29.700 -0.006 0.000 1.308 483 E HN 0.712 nan 8.360 nan 0.000 0.409 484 E N -0.543 119.425 120.200 -0.386 0.000 2.244 484 E HA 0.510 4.860 4.350 0.000 0.000 0.266 484 E C -0.812 175.596 176.600 -0.320 0.000 0.914 484 E CA -0.741 55.520 56.400 -0.231 0.000 0.794 484 E CB 1.040 30.685 29.700 -0.093 0.000 1.210 484 E HN 0.108 nan 8.360 nan 0.000 0.414 485 Y N 0.402 120.697 120.300 -0.008 0.000 2.335 485 Y HA 0.695 5.245 4.550 0.000 0.000 0.323 485 Y C 0.990 176.829 175.900 -0.100 0.000 1.224 485 Y CA 0.205 58.231 58.100 -0.124 0.000 1.241 485 Y CB 1.810 40.186 38.460 -0.141 0.000 1.235 485 Y HN 0.614 nan 8.280 nan 0.000 0.492 486 G N 0.785 109.556 108.800 -0.048 0.000 2.341 486 G HA2 0.012 3.972 3.960 0.000 0.000 0.299 486 G HA3 0.012 3.972 3.960 0.000 0.000 0.299 486 G C -1.911 173.063 174.900 0.123 0.000 1.274 486 G CA -1.150 44.023 45.100 0.122 0.000 0.853 486 G HN 0.533 nan 8.290 nan 0.000 0.493 487 N N 1.119 119.918 118.700 0.165 0.000 2.406 487 N HA 0.123 4.863 4.740 0.000 0.000 0.251 487 N C 1.664 177.211 175.510 0.061 0.000 1.069 487 N CA -0.535 52.603 53.050 0.147 0.000 0.947 487 N CB 0.826 39.390 38.487 0.128 0.000 1.111 487 N HN 0.406 nan 8.380 nan 0.000 0.497 488 M N 3.465 123.088 119.600 0.037 0.000 2.202 488 M HA -0.169 4.311 4.480 0.000 0.000 0.262 488 M C 1.638 177.943 176.300 0.007 0.000 1.063 488 M CA 1.223 56.524 55.300 0.002 0.000 1.097 488 M CB -0.497 32.103 32.600 -0.001 0.000 1.382 488 M HN 0.569 nan 8.290 nan 0.000 0.413 489 I N 0.559 121.143 120.570 0.024 0.000 2.315 489 I HA -0.262 3.908 4.170 0.000 0.000 0.248 489 I C 1.879 178.004 176.117 0.014 0.000 1.117 489 I CA 1.202 62.513 61.300 0.018 0.000 1.404 489 I CB -0.355 37.660 38.000 0.024 0.000 1.071 489 I HN 0.204 nan 8.210 nan 0.000 0.419 490 D N 0.435 120.848 120.400 0.022 0.000 2.183 490 D HA -0.105 4.535 4.640 0.000 0.000 0.203 490 D C 2.118 178.423 176.300 0.007 0.000 0.969 490 D CA 1.224 55.235 54.000 0.019 0.000 0.842 490 D CB -0.201 40.616 40.800 0.029 0.000 0.957 490 D HN 0.349 nan 8.370 nan 0.000 0.484 491 M N -0.380 119.220 119.600 0.000 0.000 2.686 491 M HA 0.134 4.614 4.480 0.000 0.000 0.246 491 M C 1.049 177.335 176.300 -0.024 0.000 1.096 491 M CA 0.692 55.980 55.300 -0.019 0.000 1.076 491 M CB 0.023 32.598 32.600 -0.042 0.000 1.504 491 M HN -0.003 nan 8.290 nan 0.000 0.524 492 G N 2.007 110.798 108.800 -0.013 0.000 2.246 492 G HA2 -0.205 3.755 3.960 0.000 0.000 0.273 492 G HA3 -0.205 3.755 3.960 0.000 0.000 0.273 492 G C -0.228 174.659 174.900 -0.020 0.000 1.055 492 G CA -0.303 44.789 45.100 -0.013 0.000 0.851 492 G HN 0.405 nan 8.290 nan 0.000 0.500 493 I N 0.935 121.491 120.570 -0.023 0.000 2.697 493 I HA 0.413 4.583 4.170 0.000 0.000 0.279 493 I C 0.238 176.346 176.117 -0.014 0.000 1.171 493 I CA -1.347 59.936 61.300 -0.029 0.000 1.135 493 I CB 0.244 38.214 38.000 -0.050 0.000 1.445 493 I HN 0.288 nan 8.210 nan 0.000 0.541 494 L N 1.139 122.359 121.223 -0.006 0.000 2.354 494 L HA 0.787 5.127 4.340 0.000 0.000 0.269 494 L C -0.416 176.457 176.870 0.005 0.000 1.005 494 L CA -0.545 54.297 54.840 0.003 0.000 0.819 494 L CB 1.451 43.515 42.059 0.008 0.000 1.311 494 L HN -0.038 nan 8.230 nan 0.000 0.423 495 D N 1.421 121.826 120.400 0.009 0.000 2.193 495 D HA 0.484 5.124 4.640 0.000 0.000 0.249 495 D C -2.425 173.885 176.300 0.016 0.000 1.034 495 D CA -1.415 52.591 54.000 0.011 0.000 0.902 495 D CB 1.517 42.325 40.800 0.013 0.000 1.182 495 D HN 0.403 nan 8.370 nan 0.000 0.436 496 P HA 0.105 nan 4.420 nan 0.000 0.272 496 P C 0.602 177.916 177.300 0.023 0.000 1.230 496 P CA -0.066 63.048 63.100 0.023 0.000 0.788 496 P CB 0.679 32.396 31.700 0.029 0.000 0.949 497 T N 0.111 114.679 114.554 0.023 0.000 2.894 497 T HA -0.081 4.269 4.350 0.000 0.000 0.258 497 T C 1.644 176.359 174.700 0.024 0.000 1.043 497 T CA 0.920 63.033 62.100 0.022 0.000 1.141 497 T CB -0.363 68.517 68.868 0.019 0.000 0.873 497 T HN 0.424 nan 8.240 nan 0.000 0.449 498 K N 1.238 121.654 120.400 0.026 0.000 2.049 498 K HA -0.211 4.109 4.320 0.000 0.000 0.219 498 K C 2.309 178.932 176.600 0.038 0.000 1.056 498 K CA 2.129 58.435 56.287 0.032 0.000 0.946 498 K CB -0.738 31.785 32.500 0.038 0.000 0.723 498 K HN 0.260 nan 8.250 nan 0.000 0.453 499 V N -0.254 119.682 119.914 0.037 0.000 2.295 499 V HA -0.218 3.902 4.120 0.000 0.000 0.246 499 V C 1.783 177.901 176.094 0.040 0.000 1.049 499 V CA 2.588 64.912 62.300 0.039 0.000 1.024 499 V CB -0.869 30.968 31.823 0.024 0.000 0.648 499 V HN 0.484 nan 8.190 nan 0.000 0.447 500 T N 0.670 115.242 114.554 0.031 0.000 2.788 500 T HA -0.172 4.178 4.350 0.000 0.000 0.268 500 T C 1.941 176.660 174.700 0.032 0.000 1.044 500 T CA 2.143 64.261 62.100 0.030 0.000 1.139 500 T CB -0.374 68.509 68.868 0.025 0.000 0.867 500 T HN 0.709 nan 8.240 nan 0.000 0.454 501 R N 1.039 121.555 120.500 0.027 0.000 2.061 501 R HA -0.066 4.274 4.340 0.000 0.000 0.230 501 R C 2.520 178.834 176.300 0.023 0.000 1.140 501 R CA 1.824 57.934 56.100 0.017 0.000 0.940 501 R CB -0.587 29.716 30.300 0.006 0.000 0.839 501 R HN 0.204 nan 8.270 nan 0.000 0.429 502 S N 1.160 116.888 115.700 0.046 0.000 2.372 502 S HA -0.264 4.206 4.470 0.000 0.000 0.227 502 S C 2.130 176.851 174.600 0.202 0.000 1.044 502 S CA 1.543 59.810 58.200 0.111 0.000 1.050 502 S CB -0.567 62.747 63.200 0.190 0.000 0.901 502 S HN 0.618 nan 8.310 nan 0.000 0.447 503 A N 1.360 124.263 122.820 0.138 0.000 1.884 503 A HA -0.156 4.164 4.320 0.000 0.000 0.219 503 A C 2.173 179.822 177.584 0.109 0.000 1.197 503 A CA 1.736 53.843 52.037 0.116 0.000 0.637 503 A CB -0.906 18.133 19.000 0.064 0.000 0.827 503 A HN 0.476 nan 8.150 nan 0.000 0.450 504 L N -1.181 120.082 121.223 0.066 0.000 2.056 504 L HA -0.219 4.121 4.340 0.000 0.000 0.207 504 L C 2.902 179.792 176.870 0.034 0.000 1.078 504 L CA 1.746 56.611 54.840 0.042 0.000 0.749 504 L CB -0.449 41.623 42.059 0.022 0.000 0.901 504 L HN 0.551 nan 8.230 nan 0.000 0.433 505 Q N -1.310 118.491 119.800 0.002 0.000 2.050 505 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 505 Q C 2.040 178.023 176.000 -0.029 0.000 0.980 505 Q CA 1.897 57.656 55.803 -0.073 0.000 0.840 505 Q CB -0.145 28.478 28.738 -0.193 0.000 0.898 505 Q HN 0.446 nan 8.270 nan 0.000 0.424 506 Y N -0.014 120.288 120.300 0.004 0.000 2.220 506 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 506 Y C 2.310 178.212 175.900 0.004 0.000 1.129 506 Y CA 0.899 59.001 58.100 0.003 0.000 1.161 506 Y CB -0.617 37.843 38.460 0.001 0.000 0.997 506 Y HN 0.131 nan 8.280 nan 0.000 0.522 507 A N 0.113 123.040 122.820 0.178 0.000 1.883 507 A HA -0.220 4.100 4.320 0.000 0.000 0.217 507 A C 2.483 180.111 177.584 0.073 0.000 1.186 507 A CA 2.204 54.299 52.037 0.097 0.000 0.624 507 A CB -1.341 17.698 19.000 0.066 0.000 0.822 507 A HN 0.410 nan 8.150 nan 0.000 0.444 508 A N -0.388 122.466 122.820 0.057 0.000 1.883 508 A HA -0.148 4.172 4.320 0.000 0.000 0.217 508 A C 2.521 180.127 177.584 0.037 0.000 1.186 508 A CA 2.537 54.594 52.037 0.034 0.000 0.624 508 A CB -1.186 17.822 19.000 0.015 0.000 0.822 508 A HN 0.880 nan 8.150 nan 0.000 0.444 509 S N -0.630 115.097 115.700 0.045 0.000 2.365 509 S HA -0.197 4.273 4.470 0.000 0.000 0.221 509 S C 1.989 176.623 174.600 0.058 0.000 1.037 509 S CA 2.250 60.479 58.200 0.048 0.000 1.060 509 S CB -0.959 62.285 63.200 0.073 0.000 0.974 509 S HN 0.788 nan 8.310 nan 0.000 0.427 510 V N 1.873 121.833 119.914 0.078 0.000 2.407 510 V HA -0.005 4.115 4.120 0.000 0.000 0.248 510 V C 2.763 178.882 176.094 0.043 0.000 1.055 510 V CA 2.166 64.502 62.300 0.060 0.000 1.049 510 V CB -1.324 30.533 31.823 0.057 0.000 0.662 510 V HN 0.679 nan 8.190 nan 0.000 0.455 511 A N 0.122 122.966 122.820 0.040 0.000 1.877 511 A HA -0.041 4.279 4.320 0.000 0.000 0.216 511 A C 2.406 180.006 177.584 0.026 0.000 1.186 511 A CA 1.988 54.043 52.037 0.030 0.000 0.620 511 A CB -1.589 17.428 19.000 0.027 0.000 0.822 511 A HN 0.665 nan 8.150 nan 0.000 0.443 512 G N 0.040 108.855 108.800 0.025 0.000 2.553 512 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 512 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 512 G C 1.373 176.287 174.900 0.023 0.000 1.195 512 G CA 1.382 46.495 45.100 0.021 0.000 0.779 512 G HN 0.339 nan 8.290 nan 0.000 0.577 513 L N 0.355 121.595 121.223 0.028 0.000 2.051 513 L HA -0.121 4.219 4.340 0.000 0.000 0.214 513 L C 3.072 179.959 176.870 0.028 0.000 1.076 513 L CA 1.621 56.478 54.840 0.029 0.000 0.758 513 L CB -0.648 41.431 42.059 0.033 0.000 0.890 513 L HN 0.303 nan 8.230 nan 0.000 0.433 514 M N -1.889 117.727 119.600 0.027 0.000 2.200 514 M HA -0.143 4.337 4.480 0.000 0.000 0.265 514 M C 2.229 178.542 176.300 0.023 0.000 1.066 514 M CA 1.378 56.693 55.300 0.025 0.000 1.127 514 M CB -0.349 32.266 32.600 0.024 0.000 1.379 514 M HN 0.155 nan 8.290 nan 0.000 0.420 515 I N 0.261 120.844 120.570 0.021 0.000 2.454 515 I HA -0.205 3.965 4.170 0.000 0.000 0.254 515 I C 1.537 177.666 176.117 0.020 0.000 1.156 515 I CA 1.246 62.557 61.300 0.018 0.000 1.433 515 I CB -0.451 37.558 38.000 0.016 0.000 1.082 515 I HN 0.339 nan 8.210 nan 0.000 0.432 516 T N -3.243 111.325 114.554 0.022 0.000 3.269 516 T HA 0.233 4.583 4.350 0.000 0.000 0.269 516 T C 0.382 175.100 174.700 0.030 0.000 0.993 516 T CA -0.368 61.746 62.100 0.024 0.000 0.909 516 T CB -0.350 68.531 68.868 0.022 0.000 1.115 516 T HN -0.086 nan 8.240 nan 0.000 0.543 517 T N 2.090 116.664 114.554 0.032 0.000 2.795 517 T HA 0.355 4.705 4.350 0.000 0.000 0.282 517 T C 0.522 175.252 174.700 0.049 0.000 0.980 517 T CA -0.547 61.576 62.100 0.039 0.000 1.012 517 T CB 1.640 70.529 68.868 0.035 0.000 0.936 517 T HN 0.100 nan 8.240 nan 0.000 0.457 518 E N 0.568 120.809 120.200 0.068 0.000 2.511 518 E HA 0.190 4.540 4.350 0.000 0.000 0.209 518 E C -0.023 176.671 176.600 0.156 0.000 0.986 518 E CA 0.094 56.556 56.400 0.103 0.000 0.974 518 E CB 0.720 30.483 29.700 0.105 0.000 1.030 518 E HN 0.580 nan 8.360 nan 0.000 0.490 519 C N 0.649 120.007 119.300 0.096 0.000 3.046 519 C HA 0.611 5.071 4.460 0.000 0.000 0.388 519 C C -1.490 173.483 174.990 -0.028 0.000 1.041 519 C CA -0.649 58.386 59.018 0.029 0.000 1.241 519 C CB 0.081 27.898 27.740 0.128 0.000 1.638 519 C HN 0.091 nan 8.230 nan 0.000 0.539 520 M N 5.300 124.854 119.600 -0.077 0.000 2.321 520 M HA 0.623 5.103 4.480 0.000 0.000 0.315 520 M C -0.904 175.444 176.300 0.079 0.000 1.052 520 M CA -0.613 54.720 55.300 0.055 0.000 0.936 520 M CB 2.105 34.826 32.600 0.201 0.000 1.639 520 M HN 0.426 nan 8.290 nan 0.000 0.433 521 V N 1.596 121.529 119.914 0.031 0.000 2.487 521 V HA 0.793 4.913 4.120 0.000 0.000 0.298 521 V C -0.262 175.785 176.094 -0.079 0.000 1.028 521 V CA -0.266 62.025 62.300 -0.014 0.000 0.860 521 V CB 2.046 33.854 31.823 -0.026 0.000 0.991 521 V HN 0.971 nan 8.190 nan 0.000 0.427 522 T N 2.320 116.782 114.554 -0.154 0.000 2.769 522 T HA 0.382 4.733 4.350 0.000 0.000 0.306 522 T C -1.219 173.364 174.700 -0.195 0.000 1.400 522 T CA -0.597 61.361 62.100 -0.236 0.000 1.007 522 T CB 1.782 70.360 68.868 -0.483 0.000 1.392 522 T HN 0.625 nan 8.240 nan 0.000 0.500 523 D N 1.244 121.543 120.400 -0.168 0.000 2.400 523 D HA 0.317 4.957 4.640 0.000 0.000 0.238 523 D C 0.155 176.386 176.300 -0.117 0.000 1.157 523 D CA 0.080 54.010 54.000 -0.116 0.000 0.889 523 D CB 0.383 41.131 40.800 -0.087 0.000 1.199 523 D HN 0.379 nan 8.370 nan 0.000 0.436 524 L N 3.205 124.389 121.223 -0.065 0.000 2.455 524 L HA 0.188 4.528 4.340 0.000 0.000 0.272 524 L C -1.296 175.548 176.870 -0.043 0.000 1.174 524 L CA -1.538 53.278 54.840 -0.041 0.000 0.869 524 L CB 0.131 42.178 42.059 -0.020 0.000 1.130 524 L HN 0.399 nan 8.230 nan 0.000 0.474 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 525 P CB 0.000 31.699 31.700 -0.002 0.000 0.726