REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kp8_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 A N 2.105 124.925 122.820 0.000 0.000 2.587 3 A HA 0.473 4.793 4.320 0.000 0.000 0.233 3 A C 0.321 177.906 177.584 0.002 0.000 1.049 3 A CA 0.610 52.651 52.037 0.007 0.000 0.754 3 A CB -0.070 18.937 19.000 0.012 0.000 0.977 3 A HN 0.647 nan 8.150 nan 0.000 0.509 4 K N 1.103 121.509 120.400 0.010 0.000 2.238 4 K HA 0.459 4.779 4.320 0.000 0.000 0.239 4 K C -1.072 175.550 176.600 0.036 0.000 0.987 4 K CA -0.723 55.566 56.287 0.004 0.000 0.857 4 K CB 1.561 34.061 32.500 -0.001 0.000 1.154 4 K HN 0.755 nan 8.250 nan 0.000 0.439 5 D N 0.900 121.329 120.400 0.049 0.000 2.217 5 D HA 0.386 5.026 4.640 0.000 0.000 0.243 5 D C -1.286 175.154 176.300 0.233 0.000 1.054 5 D CA -0.586 53.510 54.000 0.160 0.000 0.838 5 D CB 1.367 42.302 40.800 0.225 0.000 1.162 5 D HN 0.062 nan 8.370 nan 0.000 0.472 6 V N 4.276 124.304 119.914 0.191 0.000 2.483 6 V HA 0.423 4.543 4.120 0.000 0.000 0.297 6 V C 0.067 176.120 176.094 -0.067 0.000 1.027 6 V CA -0.836 61.500 62.300 0.059 0.000 0.855 6 V CB 1.726 33.534 31.823 -0.024 0.000 0.995 6 V HN 0.380 nan 8.190 nan 0.000 0.424 7 K N 3.827 124.101 120.400 -0.209 0.000 2.259 7 K HA 0.776 5.096 4.320 0.000 0.000 0.249 7 K C -1.498 174.844 176.600 -0.431 0.000 0.942 7 K CA -0.503 55.589 56.287 -0.326 0.000 0.816 7 K CB 2.468 34.585 32.500 -0.639 0.000 1.155 7 K HN 0.454 nan 8.250 nan 0.000 0.428 8 F N -0.324 119.583 119.950 -0.072 0.000 2.598 8 F HA 0.372 4.899 4.527 -0.000 0.000 0.327 8 F C 1.378 177.150 175.800 -0.046 0.000 1.057 8 F CA -0.077 57.901 58.000 -0.037 0.000 0.957 8 F CB 1.503 40.489 39.000 -0.022 0.000 1.278 8 F HN 0.823 nan 8.300 nan 0.000 0.484 9 G N 1.706 110.621 108.800 0.191 0.000 2.685 9 G HA2 -0.429 3.531 3.960 0.000 0.000 0.357 9 G HA3 -0.429 3.531 3.960 0.000 0.000 0.357 9 G C 1.158 176.083 174.900 0.040 0.000 1.272 9 G CA 1.054 46.211 45.100 0.094 0.000 0.972 9 G HN 0.674 nan 8.290 nan 0.000 0.550 10 N N 1.273 119.988 118.700 0.026 0.000 2.205 10 N HA -0.081 4.659 4.740 0.000 0.000 0.186 10 N C 1.750 177.248 175.510 -0.019 0.000 1.015 10 N CA 1.722 54.774 53.050 0.004 0.000 0.862 10 N CB -0.516 37.972 38.487 0.002 0.000 0.986 10 N HN 0.549 nan 8.380 nan 0.000 0.429 11 D N 0.765 121.149 120.400 -0.026 0.000 2.104 11 D HA -0.062 4.578 4.640 0.000 0.000 0.194 11 D C 1.868 178.083 176.300 -0.142 0.000 0.994 11 D CA 1.354 55.304 54.000 -0.083 0.000 0.830 11 D CB -0.223 40.524 40.800 -0.089 0.000 0.959 11 D HN 0.262 nan 8.370 nan 0.000 0.452 12 A N 0.225 122.971 122.820 -0.123 0.000 1.929 12 A HA 0.080 4.400 4.320 0.000 0.000 0.216 12 A C 2.329 179.888 177.584 -0.042 0.000 1.176 12 A CA 1.806 53.770 52.037 -0.121 0.000 0.628 12 A CB -1.040 17.917 19.000 -0.072 0.000 0.816 12 A HN 0.292 nan 8.150 nan 0.000 0.444 13 G N 0.261 109.048 108.800 -0.022 0.000 2.459 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 13 G C 1.667 176.564 174.900 -0.005 0.000 1.183 13 G CA 2.291 47.389 45.100 -0.004 0.000 0.776 13 G HN 1.021 nan 8.290 nan 0.000 0.552 14 V N -1.007 118.896 119.914 -0.017 0.000 2.392 14 V HA -0.108 4.012 4.120 0.000 0.000 0.249 14 V C 2.530 178.621 176.094 -0.005 0.000 1.059 14 V CA 2.215 64.507 62.300 -0.013 0.000 1.051 14 V CB -0.529 31.282 31.823 -0.021 0.000 0.658 14 V HN 0.118 nan 8.190 nan 0.000 0.455 15 K N 0.206 120.598 120.400 -0.013 0.000 2.057 15 K HA 0.029 4.349 4.320 0.000 0.000 0.206 15 K C 2.238 178.870 176.600 0.053 0.000 1.050 15 K CA 2.013 58.316 56.287 0.026 0.000 0.935 15 K CB -0.576 31.945 32.500 0.035 0.000 0.715 15 K HN 0.533 nan 8.250 nan 0.000 0.439 16 M N 0.343 119.972 119.600 0.047 0.000 2.132 16 M HA -0.150 4.330 4.480 0.000 0.000 0.263 16 M C 2.241 178.560 176.300 0.031 0.000 1.065 16 M CA 1.059 56.387 55.300 0.047 0.000 1.122 16 M CB -0.367 32.258 32.600 0.041 0.000 1.365 16 M HN 0.022 nan 8.290 nan 0.000 0.411 17 L N 0.619 121.855 121.223 0.022 0.000 2.046 17 L HA -0.197 4.143 4.340 0.000 0.000 0.208 17 L C 2.506 179.386 176.870 0.016 0.000 1.077 17 L CA 1.915 56.765 54.840 0.016 0.000 0.747 17 L CB -0.653 41.413 42.059 0.011 0.000 0.896 17 L HN 0.133 nan 8.230 nan 0.000 0.432 18 R N 0.053 120.564 120.500 0.018 0.000 2.073 18 R HA -0.068 4.272 4.340 0.000 0.000 0.234 18 R C 2.198 178.510 176.300 0.020 0.000 1.134 18 R CA 1.864 57.974 56.100 0.018 0.000 0.952 18 R CB -1.464 28.848 30.300 0.020 0.000 0.850 18 R HN 0.448 nan 8.270 nan 0.000 0.433 19 G N -0.408 108.408 108.800 0.027 0.000 2.418 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 19 G C 1.480 176.390 174.900 0.016 0.000 1.158 19 G CA 0.923 46.037 45.100 0.023 0.000 0.771 19 G HN 0.243 nan 8.290 nan 0.000 0.545 20 V N 1.561 121.485 119.914 0.017 0.000 2.295 20 V HA -0.210 3.910 4.120 0.000 0.000 0.246 20 V C 2.693 178.793 176.094 0.010 0.000 1.049 20 V CA 1.919 64.227 62.300 0.013 0.000 1.024 20 V CB -0.451 31.381 31.823 0.015 0.000 0.648 20 V HN 0.333 nan 8.190 nan 0.000 0.447 21 N N 0.177 118.883 118.700 0.010 0.000 2.120 21 N HA -0.132 4.608 4.740 0.000 0.000 0.188 21 N C 1.787 177.301 175.510 0.005 0.000 1.024 21 N CA 1.472 54.527 53.050 0.008 0.000 0.852 21 N CB -0.486 38.005 38.487 0.007 0.000 1.003 21 N HN 0.369 nan 8.380 nan 0.000 0.424 22 V N 1.693 121.610 119.914 0.006 0.000 2.295 22 V HA -0.192 3.928 4.120 0.000 0.000 0.246 22 V C 2.426 178.521 176.094 0.001 0.000 1.049 22 V CA 1.152 63.454 62.300 0.003 0.000 1.024 22 V CB -0.602 31.224 31.823 0.004 0.000 0.648 22 V HN 0.196 nan 8.190 nan 0.000 0.447 23 L N 0.993 122.217 121.223 0.001 0.000 1.976 23 L HA -0.093 4.247 4.340 0.000 0.000 0.209 23 L C 2.457 179.326 176.870 -0.001 0.000 1.071 23 L CA 2.535 57.374 54.840 -0.002 0.000 0.746 23 L CB -0.901 41.158 42.059 -0.001 0.000 0.890 23 L HN 0.192 nan 8.230 nan 0.000 0.432 24 A N -0.830 121.991 122.820 0.002 0.000 1.933 24 A HA -0.210 4.110 4.320 0.000 0.000 0.218 24 A C 1.955 179.540 177.584 0.001 0.000 1.175 24 A CA 1.885 53.923 52.037 0.002 0.000 0.628 24 A CB -0.864 18.139 19.000 0.005 0.000 0.814 24 A HN 0.600 nan 8.150 nan 0.000 0.444 25 D N 0.004 120.404 120.400 0.001 0.000 2.144 25 D HA 0.017 4.657 4.640 0.000 0.000 0.200 25 D C 2.207 178.506 176.300 -0.002 0.000 0.978 25 D CA 1.371 55.372 54.000 0.000 0.000 0.833 25 D CB -0.377 40.424 40.800 0.001 0.000 0.961 25 D HN 0.426 nan 8.370 nan 0.000 0.470 26 A N 0.555 123.373 122.820 -0.003 0.000 1.873 26 A HA -0.099 4.221 4.320 0.000 0.000 0.215 26 A C 2.498 180.079 177.584 -0.006 0.000 1.186 26 A CA 1.055 53.089 52.037 -0.005 0.000 0.616 26 A CB -0.692 18.303 19.000 -0.007 0.000 0.823 26 A HN 0.128 nan 8.150 nan 0.000 0.442 27 V N 1.512 121.422 119.914 -0.006 0.000 2.307 27 V HA -0.268 3.852 4.120 0.000 0.000 0.245 27 V C 2.577 178.668 176.094 -0.005 0.000 1.045 27 V CA 2.298 64.594 62.300 -0.007 0.000 1.024 27 V CB -0.774 31.045 31.823 -0.007 0.000 0.651 27 V HN 0.851 nan 8.190 nan 0.000 0.449 28 K N 1.486 121.884 120.400 -0.003 0.000 2.280 28 K HA -0.121 4.199 4.320 0.000 0.000 0.202 28 K C 1.877 178.476 176.600 -0.001 0.000 1.047 28 K CA 1.787 58.073 56.287 -0.001 0.000 0.942 28 K CB -0.734 31.766 32.500 0.001 0.000 0.739 28 K HN 0.492 nan 8.250 nan 0.000 0.457 29 V N 0.280 120.193 119.914 -0.002 0.000 3.026 29 V HA -0.133 3.987 4.120 0.000 0.000 0.265 29 V C 1.994 178.086 176.094 -0.004 0.000 1.121 29 V CA 1.796 64.094 62.300 -0.002 0.000 1.142 29 V CB -1.168 30.654 31.823 -0.003 0.000 0.730 29 V HN 0.554 nan 8.190 nan 0.000 0.503 30 T N -2.332 112.219 114.554 -0.005 0.000 3.107 30 T HA 0.314 4.664 4.350 0.000 0.000 0.249 30 T C 0.410 175.106 174.700 -0.007 0.000 1.096 30 T CA -0.186 61.910 62.100 -0.007 0.000 1.012 30 T CB -0.142 68.720 68.868 -0.010 0.000 0.977 30 T HN 0.369 nan 8.240 nan 0.000 0.527 31 L N 2.713 123.934 121.223 -0.004 0.000 2.367 31 L HA 0.575 4.915 4.340 0.000 0.000 0.275 31 L C 0.812 177.680 176.870 -0.003 0.000 1.129 31 L CA 1.408 56.246 54.840 -0.003 0.000 0.839 31 L CB -0.396 41.664 42.059 0.001 0.000 1.133 31 L HN 0.658 nan 8.230 nan 0.000 0.453 32 G N 4.622 113.419 108.800 -0.006 0.000 2.829 32 G HA2 -0.181 3.779 3.960 0.000 0.000 0.628 32 G HA3 -0.181 3.779 3.960 0.000 0.000 0.628 32 G C -1.669 173.222 174.900 -0.014 0.000 1.412 32 G CA -0.347 44.748 45.100 -0.009 0.000 0.864 32 G HN 0.640 nan 8.290 nan 0.000 0.544 33 P HA -0.131 nan 4.420 nan 0.000 0.218 33 P C 0.881 178.167 177.300 -0.023 0.000 1.147 33 P CA 1.626 64.709 63.100 -0.029 0.000 0.827 33 P CB 0.058 31.730 31.700 -0.047 0.000 0.778 34 K N 0.061 120.451 120.400 -0.015 0.000 2.681 34 K HA 0.273 4.593 4.320 0.000 0.000 0.211 34 K C 0.971 177.568 176.600 -0.005 0.000 1.075 34 K CA -0.256 56.025 56.287 -0.009 0.000 1.141 34 K CB 0.257 32.756 32.500 -0.002 0.000 0.896 34 K HN 0.057 nan 8.250 nan 0.000 0.470 35 G N 1.509 110.304 108.800 -0.007 0.000 2.432 35 G HA2 0.054 4.014 3.960 0.000 0.000 0.239 35 G HA3 0.054 4.014 3.960 0.000 0.000 0.239 35 G C 0.168 175.064 174.900 -0.006 0.000 1.291 35 G CA -0.325 44.772 45.100 -0.006 0.000 0.863 35 G HN 0.078 nan 8.290 nan 0.000 0.560 36 R N 1.004 121.501 120.500 -0.005 0.000 2.553 36 R HA 0.203 4.543 4.340 0.000 0.000 0.263 36 R C 0.110 176.406 176.300 -0.007 0.000 1.066 36 R CA -0.796 55.301 56.100 -0.005 0.000 1.135 36 R CB 0.407 30.705 30.300 -0.004 0.000 1.148 36 R HN 0.641 nan 8.270 nan 0.000 0.558 37 N N -0.802 117.894 118.700 -0.007 0.000 2.529 37 N HA 0.245 4.985 4.740 0.000 0.000 0.278 37 N C -0.921 174.585 175.510 -0.008 0.000 1.146 37 N CA -0.296 52.749 53.050 -0.007 0.000 0.980 37 N CB 1.184 39.666 38.487 -0.007 0.000 1.124 37 N HN 0.085 nan 8.380 nan 0.000 0.458 38 V N 2.392 122.301 119.914 -0.009 0.000 2.448 38 V HA 0.293 4.413 4.120 0.000 0.000 0.295 38 V C -0.313 175.775 176.094 -0.010 0.000 1.025 38 V CA -0.809 61.485 62.300 -0.009 0.000 0.859 38 V CB 1.745 33.562 31.823 -0.010 0.000 0.988 38 V HN 0.339 nan 8.190 nan 0.000 0.431 39 V N 6.759 126.667 119.914 -0.010 0.000 2.406 39 V HA 0.400 4.520 4.120 0.000 0.000 0.272 39 V C -0.081 176.005 176.094 -0.013 0.000 1.043 39 V CA -0.328 61.965 62.300 -0.011 0.000 0.915 39 V CB 1.199 33.015 31.823 -0.011 0.000 0.988 39 V HN 0.606 nan 8.190 nan 0.000 0.466 40 L N 4.118 125.332 121.223 -0.014 0.000 2.280 40 L HA 0.473 4.813 4.340 0.000 0.000 0.287 40 L C 0.124 176.982 176.870 -0.020 0.000 1.023 40 L CA -0.597 54.233 54.840 -0.017 0.000 0.819 40 L CB 1.363 43.412 42.059 -0.016 0.000 1.212 40 L HN 0.517 nan 8.230 nan 0.000 0.420 41 D N 3.687 124.071 120.400 -0.027 0.000 2.423 41 D HA 0.132 4.772 4.640 0.000 0.000 0.238 41 D C -0.431 175.843 176.300 -0.043 0.000 1.142 41 D CA 0.525 54.504 54.000 -0.036 0.000 0.884 41 D CB 0.879 41.652 40.800 -0.044 0.000 1.199 41 D HN 0.373 nan 8.370 nan 0.000 0.438 42 K N 0.531 120.899 120.400 -0.053 0.000 2.422 42 K HA 0.198 4.518 4.320 0.000 0.000 0.251 42 K C 1.030 177.547 176.600 -0.138 0.000 0.933 42 K CA -0.603 55.648 56.287 -0.061 0.000 0.798 42 K CB 1.744 34.235 32.500 -0.015 0.000 1.238 42 K HN 0.351 nan 8.250 nan 0.000 0.428 43 S N 1.246 116.808 115.700 -0.231 0.000 2.419 43 S HA -0.038 4.432 4.470 0.000 0.000 0.233 43 S C 0.308 174.399 174.600 -0.850 0.000 1.016 43 S CA 0.762 58.624 58.200 -0.564 0.000 0.974 43 S CB -0.245 62.530 63.200 -0.707 0.000 0.786 43 S HN 0.412 nan 8.310 nan 0.000 0.492 44 F N 1.302 121.248 119.950 -0.006 0.000 2.579 44 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 44 F C 0.799 176.596 175.800 -0.005 0.000 1.162 44 F CA -0.067 57.930 58.000 -0.005 0.000 0.946 44 F CB 1.673 40.670 39.000 -0.005 0.000 1.211 44 F HN 0.422 nan 8.300 nan 0.000 0.447 45 G N 1.242 110.132 108.800 0.149 0.000 2.447 45 G HA2 0.385 4.345 3.960 0.000 0.000 0.220 45 G HA3 0.385 4.345 3.960 0.000 0.000 0.220 45 G C -1.129 173.796 174.900 0.041 0.000 1.261 45 G CA -0.567 44.585 45.100 0.087 0.000 1.000 45 G HN 1.060 nan 8.290 nan 0.000 0.515 46 A N 0.641 123.479 122.820 0.030 0.000 2.340 46 A HA 0.790 5.110 4.320 0.000 0.000 0.268 46 A C -1.669 175.920 177.584 0.007 0.000 1.100 46 A CA -0.463 51.582 52.037 0.014 0.000 0.803 46 A CB -0.054 18.953 19.000 0.012 0.000 1.043 46 A HN 0.652 nan 8.150 nan 0.000 0.488 47 P HA 0.224 nan 4.420 nan 0.000 0.272 47 P C -0.250 177.048 177.300 -0.004 0.000 1.223 47 P CA 0.087 63.183 63.100 -0.007 0.000 0.784 47 P CB 0.432 32.125 31.700 -0.012 0.000 0.923 48 T N 2.590 117.140 114.554 -0.006 0.000 2.832 48 T HA 0.373 4.723 4.350 0.000 0.000 0.296 48 T C 0.367 175.062 174.700 -0.007 0.000 0.968 48 T CA 0.043 62.141 62.100 -0.005 0.000 1.107 48 T CB -0.179 68.686 68.868 -0.006 0.000 0.916 48 T HN 0.184 nan 8.240 nan 0.000 0.517 49 I N 2.972 123.538 120.570 -0.006 0.000 2.355 49 I HA 0.430 4.600 4.170 0.000 0.000 0.288 49 I C 0.402 176.514 176.117 -0.008 0.000 0.999 49 I CA -0.393 60.903 61.300 -0.007 0.000 1.163 49 I CB 1.709 39.705 38.000 -0.006 0.000 1.316 49 I HN 0.531 nan 8.210 nan 0.000 0.454 50 T N 4.458 119.006 114.554 -0.010 0.000 2.883 50 T HA 0.426 4.776 4.350 0.000 0.000 0.301 50 T C 0.016 174.709 174.700 -0.011 0.000 1.158 50 T CA -0.558 61.535 62.100 -0.011 0.000 1.007 50 T CB 1.752 70.613 68.868 -0.012 0.000 1.186 50 T HN 0.632 nan 8.240 nan 0.000 0.499 51 K N 1.125 121.517 120.400 -0.013 0.000 2.413 51 K HA 0.205 4.525 4.320 0.000 0.000 0.204 51 K C -0.674 175.917 176.600 -0.015 0.000 1.041 51 K CA -0.266 56.014 56.287 -0.013 0.000 1.082 51 K CB 0.543 33.035 32.500 -0.013 0.000 0.871 51 K HN 0.450 nan 8.250 nan 0.000 0.535 52 D N 0.233 120.623 120.400 -0.017 0.000 2.347 52 D HA 0.111 4.751 4.640 0.000 0.000 0.235 52 D C 1.206 177.494 176.300 -0.020 0.000 1.149 52 D CA -0.164 53.824 54.000 -0.020 0.000 0.850 52 D CB 1.312 42.098 40.800 -0.023 0.000 1.061 52 D HN 0.170 nan 8.370 nan 0.000 0.487 53 G N 2.530 111.318 108.800 -0.020 0.000 2.450 53 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 53 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 53 G C 1.445 176.332 174.900 -0.022 0.000 1.130 53 G CA 0.905 45.994 45.100 -0.019 0.000 0.760 53 G HN 0.485 nan 8.290 nan 0.000 0.557 54 V N 1.071 120.969 119.914 -0.027 0.000 2.307 54 V HA -0.179 3.941 4.120 0.000 0.000 0.245 54 V C 3.060 179.138 176.094 -0.027 0.000 1.045 54 V CA 2.156 64.438 62.300 -0.031 0.000 1.024 54 V CB -0.753 31.047 31.823 -0.037 0.000 0.651 54 V HN 0.365 nan 8.190 nan 0.000 0.449 55 S N 0.213 115.898 115.700 -0.025 0.000 2.370 55 S HA -0.189 4.281 4.470 0.000 0.000 0.226 55 S C 2.046 176.634 174.600 -0.020 0.000 1.033 55 S CA 1.647 59.834 58.200 -0.022 0.000 1.011 55 S CB -0.376 62.813 63.200 -0.019 0.000 0.852 55 S HN 0.382 nan 8.310 nan 0.000 0.457 56 V N 2.117 122.020 119.914 -0.019 0.000 2.261 56 V HA -0.221 3.899 4.120 0.000 0.000 0.246 56 V C 2.710 178.794 176.094 -0.018 0.000 1.047 56 V CA 1.737 64.027 62.300 -0.017 0.000 1.015 56 V CB -1.336 30.478 31.823 -0.015 0.000 0.642 56 V HN 0.553 nan 8.190 nan 0.000 0.446 57 A N -0.033 122.775 122.820 -0.019 0.000 1.917 57 A HA -0.279 4.041 4.320 0.000 0.000 0.219 57 A C 2.339 179.909 177.584 -0.022 0.000 1.182 57 A CA 2.110 54.135 52.037 -0.020 0.000 0.633 57 A CB -0.594 18.392 19.000 -0.022 0.000 0.819 57 A HN 0.522 nan 8.150 nan 0.000 0.448 58 R N -0.503 119.983 120.500 -0.024 0.000 2.200 58 R HA -0.091 4.249 4.340 0.000 0.000 0.234 58 R C 1.291 177.577 176.300 -0.023 0.000 1.127 58 R CA 1.207 57.292 56.100 -0.026 0.000 0.989 58 R CB -0.094 30.189 30.300 -0.028 0.000 0.869 58 R HN 0.489 nan 8.270 nan 0.000 0.459 59 E N 0.173 120.360 120.200 -0.021 0.000 2.478 59 E HA 0.023 4.373 4.350 0.000 0.000 0.194 59 E C 0.212 176.801 176.600 -0.019 0.000 1.045 59 E CA 0.258 56.646 56.400 -0.020 0.000 0.868 59 E CB 0.324 30.013 29.700 -0.020 0.000 0.885 59 E HN 0.170 nan 8.360 nan 0.000 0.505 60 I N 2.144 122.703 120.570 -0.018 0.000 2.363 60 I HA 0.167 4.337 4.170 0.000 0.000 0.292 60 I C 0.323 176.430 176.117 -0.016 0.000 1.075 60 I CA 0.127 61.417 61.300 -0.016 0.000 1.333 60 I CB 0.036 38.028 38.000 -0.013 0.000 1.415 60 I HN -0.074 nan 8.210 nan 0.000 0.502 61 E N 7.064 127.254 120.200 -0.016 0.000 2.290 61 E HA 0.552 4.902 4.350 0.000 0.000 0.274 61 E C -1.644 174.947 176.600 -0.014 0.000 0.889 61 E CA -0.604 55.786 56.400 -0.017 0.000 0.760 61 E CB 2.208 31.896 29.700 -0.021 0.000 1.206 61 E HN 0.433 nan 8.360 nan 0.000 0.419 62 L N 3.030 124.245 121.223 -0.012 0.000 2.334 62 L HA 0.403 4.743 4.340 0.000 0.000 0.270 62 L C 1.480 178.345 176.870 -0.009 0.000 1.018 62 L CA -0.537 54.299 54.840 -0.007 0.000 0.811 62 L CB 1.515 43.575 42.059 0.002 0.000 1.271 62 L HN 0.734 nan 8.230 nan 0.000 0.443 63 E N 0.550 120.748 120.200 -0.003 0.000 2.046 63 E HA -0.170 4.180 4.350 0.000 0.000 0.190 63 E C 0.496 177.097 176.600 0.002 0.000 0.982 63 E CA 0.542 56.940 56.400 -0.004 0.000 0.800 63 E CB 0.236 29.936 29.700 0.001 0.000 0.756 63 E HN 0.667 nan 8.360 nan 0.000 0.449 64 D N 0.696 121.108 120.400 0.020 0.000 2.434 64 D HA -0.073 4.567 4.640 0.000 0.000 0.252 64 D C 0.698 177.011 176.300 0.023 0.000 1.185 64 D CA 0.083 54.112 54.000 0.047 0.000 0.886 64 D CB 0.930 41.778 40.800 0.081 0.000 1.148 64 D HN 0.055 nan 8.370 nan 0.000 0.483 65 K N 3.651 124.035 120.400 -0.026 0.000 2.063 65 K HA -0.173 4.147 4.320 0.000 0.000 0.208 65 K C 1.963 178.432 176.600 -0.218 0.000 1.048 65 K CA 1.223 57.409 56.287 -0.169 0.000 0.928 65 K CB -0.357 31.955 32.500 -0.313 0.000 0.713 65 K HN 0.502 nan 8.250 nan 0.000 0.442 66 F N 1.735 121.673 119.950 -0.020 0.000 2.163 66 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 66 F C 2.433 178.223 175.800 -0.018 0.000 1.094 66 F CA 1.065 59.051 58.000 -0.023 0.000 1.290 66 F CB -0.386 38.599 39.000 -0.024 0.000 1.017 66 F HN 0.104 nan 8.300 nan 0.000 0.483 67 E N 0.013 120.312 120.200 0.165 0.000 2.077 67 E HA -0.261 4.089 4.350 0.000 0.000 0.193 67 E C 1.813 178.438 176.600 0.041 0.000 0.989 67 E CA 1.351 57.803 56.400 0.087 0.000 0.800 67 E CB -0.358 29.382 29.700 0.066 0.000 0.746 67 E HN 0.299 nan 8.360 nan 0.000 0.452 68 N N 0.510 119.220 118.700 0.016 0.000 2.223 68 N HA -0.146 4.594 4.740 0.000 0.000 0.185 68 N C 1.698 177.199 175.510 -0.015 0.000 1.016 68 N CA 1.160 54.204 53.050 -0.010 0.000 0.863 68 N CB 0.036 38.504 38.487 -0.031 0.000 0.983 68 N HN 0.092 nan 8.380 nan 0.000 0.429 69 M N -0.838 118.750 119.600 -0.020 0.000 2.086 69 M HA -0.025 4.455 4.480 0.000 0.000 0.261 69 M C 2.211 178.515 176.300 0.005 0.000 1.067 69 M CA 1.667 56.955 55.300 -0.020 0.000 1.116 69 M CB -0.624 31.958 32.600 -0.029 0.000 1.348 69 M HN 0.305 nan 8.290 nan 0.000 0.407 70 G N 0.026 108.843 108.800 0.027 0.000 2.446 70 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 70 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 70 G C 1.622 176.531 174.900 0.015 0.000 1.168 70 G CA 1.107 46.223 45.100 0.027 0.000 0.771 70 G HN 0.544 nan 8.290 nan 0.000 0.551 71 A N 0.104 122.930 122.820 0.010 0.000 1.883 71 A HA -0.098 4.222 4.320 0.000 0.000 0.217 71 A C 2.416 179.998 177.584 -0.004 0.000 1.186 71 A CA 2.062 54.101 52.037 0.003 0.000 0.624 71 A CB -0.387 18.613 19.000 -0.000 0.000 0.822 71 A HN 0.326 nan 8.150 nan 0.000 0.444 72 Q N -0.626 119.169 119.800 -0.008 0.000 2.167 72 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 72 Q C 2.119 178.113 176.000 -0.010 0.000 0.970 72 Q CA 1.411 57.206 55.803 -0.014 0.000 0.855 72 Q CB -0.549 28.177 28.738 -0.021 0.000 0.911 72 Q HN 0.787 nan 8.270 nan 0.000 0.438 73 M N -0.322 119.276 119.600 -0.003 0.000 2.086 73 M HA -0.139 4.341 4.480 0.000 0.000 0.261 73 M C 2.205 178.508 176.300 0.005 0.000 1.067 73 M CA 1.158 56.460 55.300 0.003 0.000 1.116 73 M CB -0.261 32.345 32.600 0.011 0.000 1.348 73 M HN -0.026 nan 8.290 nan 0.000 0.407 74 V N 0.262 120.180 119.914 0.006 0.000 2.427 74 V HA -0.238 3.882 4.120 0.000 0.000 0.248 74 V C 2.160 178.251 176.094 -0.005 0.000 1.051 74 V CA 1.675 63.980 62.300 0.008 0.000 1.048 74 V CB -0.671 31.158 31.823 0.010 0.000 0.666 74 V HN 0.410 nan 8.190 nan 0.000 0.456 75 K N -0.229 120.163 120.400 -0.012 0.000 2.044 75 K HA -0.217 4.103 4.320 0.000 0.000 0.210 75 K C 2.308 178.885 176.600 -0.038 0.000 1.049 75 K CA 1.645 57.918 56.287 -0.024 0.000 0.927 75 K CB -0.216 32.270 32.500 -0.024 0.000 0.713 75 K HN 0.357 nan 8.250 nan 0.000 0.443 76 E N 0.327 120.507 120.200 -0.033 0.000 2.049 76 E HA -0.208 4.142 4.350 0.000 0.000 0.198 76 E C 2.104 178.657 176.600 -0.078 0.000 1.007 76 E CA 1.285 57.658 56.400 -0.046 0.000 0.809 76 E CB -0.363 29.323 29.700 -0.025 0.000 0.749 76 E HN 0.071 nan 8.360 nan 0.000 0.450 77 V N 1.270 121.154 119.914 -0.050 0.000 2.343 77 V HA -0.276 3.844 4.120 0.000 0.000 0.247 77 V C 2.433 178.434 176.094 -0.155 0.000 1.051 77 V CA 1.800 64.058 62.300 -0.070 0.000 1.036 77 V CB -0.798 31.061 31.823 0.061 0.000 0.654 77 V HN 0.299 nan 8.190 nan 0.000 0.451 78 A N 0.697 123.470 122.820 -0.079 0.000 1.883 78 A HA -0.254 4.066 4.320 0.000 0.000 0.217 78 A C 2.539 180.044 177.584 -0.132 0.000 1.186 78 A CA 2.629 54.619 52.037 -0.078 0.000 0.624 78 A CB -0.938 18.038 19.000 -0.040 0.000 0.822 78 A HN 0.704 nan 8.150 nan 0.000 0.444 79 S N -0.030 115.595 115.700 -0.125 0.000 2.399 79 S HA -0.197 4.273 4.470 0.000 0.000 0.231 79 S C 1.808 176.287 174.600 -0.201 0.000 1.022 79 S CA 1.539 59.663 58.200 -0.127 0.000 0.983 79 S CB -0.376 62.768 63.200 -0.092 0.000 0.803 79 S HN 0.617 nan 8.310 nan 0.000 0.480 80 K N 1.536 121.739 120.400 -0.329 0.000 2.097 80 K HA 0.097 4.417 4.320 0.000 0.000 0.206 80 K C 2.511 178.699 176.600 -0.687 0.000 1.049 80 K CA 1.092 57.052 56.287 -0.546 0.000 0.933 80 K CB -0.486 31.517 32.500 -0.827 0.000 0.717 80 K HN 0.498 nan 8.250 nan 0.000 0.442 81 A N 1.637 124.084 122.820 -0.622 0.000 1.930 81 A HA -0.208 4.112 4.320 0.000 0.000 0.217 81 A C 1.909 179.434 177.584 -0.098 0.000 1.175 81 A CA 1.722 53.610 52.037 -0.249 0.000 0.627 81 A CB -0.560 18.420 19.000 -0.033 0.000 0.815 81 A HN 0.262 nan 8.150 nan 0.000 0.443 82 N N 0.613 119.242 118.700 -0.119 0.000 2.058 82 N HA -0.160 4.580 4.740 0.000 0.000 0.191 82 N C 1.152 176.638 175.510 -0.039 0.000 1.037 82 N CA 1.944 54.952 53.050 -0.069 0.000 0.848 82 N CB -0.350 38.090 38.487 -0.077 0.000 1.021 82 N HN 0.406 nan 8.380 nan 0.000 0.422 83 D N -0.039 120.322 120.400 -0.065 0.000 2.123 83 D HA -0.115 4.525 4.640 0.000 0.000 0.196 83 D C 1.722 178.032 176.300 0.018 0.000 0.992 83 D CA 1.490 55.474 54.000 -0.026 0.000 0.833 83 D CB -0.595 40.171 40.800 -0.057 0.000 0.954 83 D HN 0.438 nan 8.370 nan 0.000 0.455 84 A N 0.334 123.164 122.820 0.016 0.000 1.897 84 A HA 0.202 4.522 4.320 0.000 0.000 0.215 84 A C 2.126 179.772 177.584 0.103 0.000 1.181 84 A CA 1.984 54.071 52.037 0.084 0.000 0.620 84 A CB -0.175 18.937 19.000 0.186 0.000 0.821 84 A HN 0.259 nan 8.150 nan 0.000 0.443 85 A N -3.029 119.859 122.820 0.114 0.000 2.192 85 A HA 0.463 4.783 4.320 0.000 0.000 0.208 85 A C 1.713 179.453 177.584 0.260 0.000 1.220 85 A CA 1.124 53.249 52.037 0.146 0.000 0.900 85 A CB -0.197 18.872 19.000 0.116 0.000 0.937 85 A HN 1.869 nan 8.150 nan 0.000 0.487 86 G N -0.783 108.108 108.800 0.151 0.000 2.136 86 G HA2 -0.105 3.855 3.960 0.000 0.000 0.242 86 G HA3 -0.105 3.855 3.960 0.000 0.000 0.242 86 G C -0.249 174.545 174.900 -0.177 0.000 0.989 86 G CA 0.614 45.687 45.100 -0.046 0.000 0.682 86 G HN 0.879 nan 8.290 nan 0.000 0.522 87 D N -2.626 117.745 120.400 -0.048 0.000 2.755 87 D HA 0.574 5.214 4.640 0.000 0.000 0.277 87 D C 0.783 177.077 176.300 -0.009 0.000 1.261 87 D CA 1.357 55.328 54.000 -0.048 0.000 0.759 87 D CB 0.228 41.007 40.800 -0.036 0.000 1.279 87 D HN 1.477 nan 8.370 nan 0.000 0.420 88 G N 0.192 108.986 108.800 -0.010 0.000 2.149 88 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 88 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 88 G C 0.913 175.815 174.900 0.003 0.000 1.018 88 G CA 1.588 46.691 45.100 0.005 0.000 0.728 88 G HN 0.945 nan 8.290 nan 0.000 0.508 89 T N -3.452 111.093 114.554 -0.014 0.000 2.904 89 T HA -0.043 4.307 4.350 0.000 0.000 0.267 89 T C 2.245 176.940 174.700 -0.009 0.000 1.059 89 T CA 2.363 64.452 62.100 -0.018 0.000 1.137 89 T CB -0.361 68.486 68.868 -0.035 0.000 0.879 89 T HN 0.306 nan 8.240 nan 0.000 0.467 90 T N 1.934 116.483 114.554 -0.008 0.000 2.812 90 T HA -0.057 4.293 4.350 0.000 0.000 0.264 90 T C 2.228 176.931 174.700 0.004 0.000 1.042 90 T CA 1.681 63.778 62.100 -0.004 0.000 1.140 90 T CB -0.888 67.976 68.868 -0.007 0.000 0.870 90 T HN 0.461 nan 8.240 nan 0.000 0.445 91 T N 2.187 116.746 114.554 0.008 0.000 2.684 91 T HA -0.077 4.273 4.350 0.000 0.000 0.267 91 T C 2.420 177.134 174.700 0.023 0.000 1.036 91 T CA 1.314 63.423 62.100 0.016 0.000 1.148 91 T CB -0.609 68.271 68.868 0.019 0.000 0.863 91 T HN 0.437 nan 8.240 nan 0.000 0.436 92 A N 1.075 123.913 122.820 0.030 0.000 1.902 92 A HA -0.135 4.185 4.320 0.000 0.000 0.217 92 A C 2.554 180.159 177.584 0.034 0.000 1.181 92 A CA 2.130 54.194 52.037 0.045 0.000 0.623 92 A CB -1.202 17.832 19.000 0.058 0.000 0.818 92 A HN 0.483 nan 8.150 nan 0.000 0.443 93 T N -0.162 114.404 114.554 0.019 0.000 2.821 93 T HA -0.102 4.248 4.350 0.000 0.000 0.267 93 T C 1.996 176.705 174.700 0.015 0.000 1.046 93 T CA 1.779 63.887 62.100 0.014 0.000 1.139 93 T CB -0.599 68.272 68.868 0.004 0.000 0.871 93 T HN 0.627 nan 8.240 nan 0.000 0.454 94 V N 0.117 120.039 119.914 0.014 0.000 2.427 94 V HA -0.002 4.118 4.120 0.000 0.000 0.248 94 V C 2.239 178.343 176.094 0.016 0.000 1.051 94 V CA 1.309 63.617 62.300 0.013 0.000 1.048 94 V CB -1.079 30.750 31.823 0.011 0.000 0.666 94 V HN 0.402 nan 8.190 nan 0.000 0.456 95 L N 0.734 121.970 121.223 0.021 0.000 2.027 95 L HA -0.002 4.338 4.340 0.000 0.000 0.206 95 L C 3.079 179.963 176.870 0.024 0.000 1.074 95 L CA 1.667 56.521 54.840 0.023 0.000 0.745 95 L CB -0.899 41.177 42.059 0.029 0.000 0.898 95 L HN 0.417 nan 8.230 nan 0.000 0.433 96 A N -0.398 122.439 122.820 0.028 0.000 1.908 96 A HA -0.309 4.011 4.320 0.000 0.000 0.218 96 A C 2.271 179.868 177.584 0.021 0.000 1.181 96 A CA 2.052 54.106 52.037 0.028 0.000 0.627 96 A CB -0.673 18.347 19.000 0.033 0.000 0.818 96 A HN 0.527 nan 8.150 nan 0.000 0.445 97 Q N -0.479 119.332 119.800 0.017 0.000 2.050 97 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 97 Q C 2.172 178.180 176.000 0.013 0.000 0.980 97 Q CA 1.802 57.613 55.803 0.014 0.000 0.840 97 Q CB -0.389 28.355 28.738 0.011 0.000 0.898 97 Q HN 0.579 nan 8.270 nan 0.000 0.424 98 A N 0.902 123.730 122.820 0.013 0.000 1.908 98 A HA -0.171 4.149 4.320 0.000 0.000 0.218 98 A C 1.999 179.590 177.584 0.012 0.000 1.181 98 A CA 1.557 53.601 52.037 0.011 0.000 0.627 98 A CB -0.664 18.343 19.000 0.011 0.000 0.818 98 A HN 0.514 nan 8.150 nan 0.000 0.445 99 I N -0.697 119.882 120.570 0.014 0.000 2.286 99 I HA -0.194 3.976 4.170 0.000 0.000 0.245 99 I C 2.242 178.367 176.117 0.013 0.000 1.104 99 I CA 1.078 62.386 61.300 0.013 0.000 1.397 99 I CB -0.341 37.668 38.000 0.015 0.000 1.072 99 I HN 0.270 nan 8.210 nan 0.000 0.417 100 I N 0.476 121.054 120.570 0.015 0.000 2.252 100 I HA -0.243 3.927 4.170 0.000 0.000 0.245 100 I C 2.582 178.706 176.117 0.012 0.000 1.102 100 I CA 1.448 62.757 61.300 0.015 0.000 1.385 100 I CB -0.599 37.411 38.000 0.017 0.000 1.064 100 I HN 0.199 nan 8.210 nan 0.000 0.414 101 T N 0.329 114.890 114.554 0.011 0.000 2.652 101 T HA -0.178 4.172 4.350 0.000 0.000 0.267 101 T C 1.816 176.521 174.700 0.008 0.000 1.039 101 T CA 1.420 63.526 62.100 0.009 0.000 1.153 101 T CB -0.200 68.673 68.868 0.008 0.000 0.863 101 T HN 0.292 nan 8.240 nan 0.000 0.428 102 E N 0.568 120.773 120.200 0.008 0.000 2.152 102 E HA 0.032 4.382 4.350 0.000 0.000 0.192 102 E C 2.544 179.149 176.600 0.007 0.000 0.983 102 E CA 0.880 57.284 56.400 0.007 0.000 0.818 102 E CB -0.783 28.921 29.700 0.007 0.000 0.758 102 E HN 0.570 nan 8.360 nan 0.000 0.467 103 G N 1.428 110.233 108.800 0.009 0.000 2.404 103 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 103 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 103 G C 1.723 176.628 174.900 0.009 0.000 1.174 103 G CA 0.374 45.479 45.100 0.009 0.000 0.780 103 G HN 0.170 nan 8.290 nan 0.000 0.537 104 L N -0.145 121.084 121.223 0.010 0.000 2.131 104 L HA -0.030 4.310 4.340 0.000 0.000 0.210 104 L C 2.910 179.784 176.870 0.007 0.000 1.092 104 L CA 1.004 55.849 54.840 0.009 0.000 0.759 104 L CB -0.278 41.787 42.059 0.010 0.000 0.903 104 L HN 0.197 nan 8.230 nan 0.000 0.435 105 K N 0.056 120.460 120.400 0.006 0.000 2.057 105 K HA -0.150 4.170 4.320 0.000 0.000 0.207 105 K C 2.215 178.818 176.600 0.005 0.000 1.049 105 K CA 1.325 57.615 56.287 0.005 0.000 0.931 105 K CB -0.116 32.387 32.500 0.005 0.000 0.714 105 K HN 0.277 nan 8.250 nan 0.000 0.440 106 A N 0.662 123.486 122.820 0.006 0.000 1.933 106 A HA -0.118 4.202 4.320 0.000 0.000 0.218 106 A C 2.233 179.821 177.584 0.006 0.000 1.175 106 A CA 1.355 53.395 52.037 0.005 0.000 0.628 106 A CB -0.517 18.487 19.000 0.006 0.000 0.814 106 A HN 0.109 nan 8.150 nan 0.000 0.444 107 V N -0.230 119.688 119.914 0.007 0.000 2.358 107 V HA -0.226 3.894 4.120 0.000 0.000 0.246 107 V C 3.014 179.112 176.094 0.007 0.000 1.047 107 V CA 1.847 64.152 62.300 0.008 0.000 1.035 107 V CB -1.115 30.715 31.823 0.011 0.000 0.658 107 V HN 0.603 nan 8.190 nan 0.000 0.452 108 A N -0.108 122.716 122.820 0.006 0.000 2.019 108 A HA -0.021 4.299 4.320 0.000 0.000 0.219 108 A C 2.273 179.859 177.584 0.003 0.000 1.164 108 A CA 1.672 53.711 52.037 0.004 0.000 0.644 108 A CB -0.532 18.469 19.000 0.003 0.000 0.805 108 A HN 0.575 nan 8.150 nan 0.000 0.449 109 A N -1.911 120.911 122.820 0.003 0.000 2.167 109 A HA 0.384 4.704 4.320 0.000 0.000 0.214 109 A C 1.797 179.382 177.584 0.002 0.000 1.151 109 A CA 1.375 53.413 52.037 0.002 0.000 0.735 109 A CB -0.707 18.295 19.000 0.003 0.000 0.802 109 A HN 1.813 nan 8.150 nan 0.000 0.467 110 G N -2.220 106.582 108.800 0.003 0.000 2.163 110 G HA2 -0.193 3.767 3.960 0.000 0.000 0.213 110 G HA3 -0.193 3.767 3.960 0.000 0.000 0.213 110 G C 0.140 175.042 174.900 0.004 0.000 0.991 110 G CA 0.103 45.205 45.100 0.003 0.000 0.653 110 G HN 0.342 nan 8.290 nan 0.000 0.518 111 M N 0.964 120.567 119.600 0.005 0.000 2.250 111 M HA 0.255 4.735 4.480 0.000 0.000 0.344 111 M C 0.718 177.022 176.300 0.006 0.000 1.150 111 M CA -0.551 54.752 55.300 0.005 0.000 1.147 111 M CB 0.539 33.141 32.600 0.005 0.000 1.498 111 M HN 0.178 nan 8.290 nan 0.000 0.461 112 N N 3.138 121.842 118.700 0.006 0.000 2.438 112 N HA 0.050 4.790 4.740 0.000 0.000 0.267 112 N C -2.118 173.397 175.510 0.009 0.000 1.222 112 N CA -1.111 51.944 53.050 0.007 0.000 0.930 112 N CB 1.014 39.505 38.487 0.006 0.000 1.083 112 N HN 0.298 nan 8.380 nan 0.000 0.476 113 P HA -0.159 nan 4.420 nan 0.000 0.215 113 P C 1.724 179.030 177.300 0.011 0.000 1.157 113 P CA 1.502 64.609 63.100 0.012 0.000 0.874 113 P CB 0.164 31.873 31.700 0.016 0.000 0.790 114 M N -0.841 118.765 119.600 0.011 0.000 2.149 114 M HA -0.154 4.326 4.480 0.000 0.000 0.261 114 M C 1.512 177.816 176.300 0.007 0.000 1.064 114 M CA 1.700 57.006 55.300 0.009 0.000 1.102 114 M CB -1.818 30.787 32.600 0.009 0.000 1.369 114 M HN 0.013 nan 8.290 nan 0.000 0.408 115 D N 0.458 120.862 120.400 0.006 0.000 2.149 115 D HA -0.011 4.629 4.640 0.000 0.000 0.201 115 D C 2.356 178.659 176.300 0.005 0.000 0.972 115 D CA 0.862 54.864 54.000 0.005 0.000 0.835 115 D CB -0.045 40.758 40.800 0.004 0.000 0.966 115 D HN 0.335 nan 8.370 nan 0.000 0.476 116 L N 0.863 122.089 121.223 0.006 0.000 2.017 116 L HA -0.176 4.164 4.340 0.000 0.000 0.208 116 L C 2.555 179.428 176.870 0.005 0.000 1.073 116 L CA 1.166 56.010 54.840 0.006 0.000 0.745 116 L CB -0.330 41.733 42.059 0.007 0.000 0.894 116 L HN -0.026 nan 8.230 nan 0.000 0.432 117 K N 0.411 120.814 120.400 0.006 0.000 2.057 117 K HA -0.242 4.078 4.320 0.000 0.000 0.207 117 K C 2.331 178.932 176.600 0.002 0.000 1.049 117 K CA 1.447 57.737 56.287 0.005 0.000 0.931 117 K CB -0.054 32.450 32.500 0.007 0.000 0.714 117 K HN 0.086 nan 8.250 nan 0.000 0.440 118 R N -0.243 120.258 120.500 0.002 0.000 2.092 118 R HA -0.079 4.261 4.340 0.000 0.000 0.231 118 R C 2.298 178.598 176.300 -0.000 0.000 1.119 118 R CA 1.611 57.711 56.100 0.000 0.000 0.970 118 R CB -0.482 29.819 30.300 0.001 0.000 0.864 118 R HN 0.411 nan 8.270 nan 0.000 0.440 119 G N 0.874 109.675 108.800 0.001 0.000 2.421 119 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 119 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 119 G C 1.437 176.337 174.900 0.000 0.000 1.171 119 G CA 0.829 45.929 45.100 0.001 0.000 0.775 119 G HN 0.252 nan 8.290 nan 0.000 0.543 120 I N 1.094 121.665 120.570 0.001 0.000 2.163 120 I HA -0.164 4.006 4.170 0.000 0.000 0.243 120 I C 2.286 178.401 176.117 -0.004 0.000 1.085 120 I CA 1.315 62.615 61.300 0.000 0.000 1.347 120 I CB -0.192 37.809 38.000 0.002 0.000 1.044 120 I HN 0.054 nan 8.210 nan 0.000 0.408 121 D N 0.709 121.105 120.400 -0.005 0.000 2.144 121 D HA -0.208 4.432 4.640 0.000 0.000 0.199 121 D C 2.071 178.365 176.300 -0.010 0.000 0.984 121 D CA 1.164 55.158 54.000 -0.011 0.000 0.834 121 D CB -0.215 40.579 40.800 -0.011 0.000 0.955 121 D HN 0.300 nan 8.370 nan 0.000 0.465 122 K N 0.658 121.054 120.400 -0.007 0.000 2.057 122 K HA -0.068 4.252 4.320 0.000 0.000 0.206 122 K C 1.989 178.586 176.600 -0.005 0.000 1.050 122 K CA 1.186 57.469 56.287 -0.006 0.000 0.935 122 K CB 0.001 32.499 32.500 -0.003 0.000 0.715 122 K HN 0.016 nan 8.250 nan 0.000 0.439 123 A N 0.576 123.394 122.820 -0.004 0.000 1.902 123 A HA -0.097 4.223 4.320 0.000 0.000 0.217 123 A C 2.212 179.793 177.584 -0.004 0.000 1.181 123 A CA 1.554 53.589 52.037 -0.002 0.000 0.623 123 A CB -0.576 18.425 19.000 0.000 0.000 0.818 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 V N -0.445 119.464 119.914 -0.008 0.000 2.358 124 V HA -0.211 3.909 4.120 0.000 0.000 0.246 124 V C 2.746 178.830 176.094 -0.016 0.000 1.047 124 V CA 2.445 64.737 62.300 -0.013 0.000 1.035 124 V CB -1.196 30.614 31.823 -0.021 0.000 0.658 124 V HN 0.593 nan 8.190 nan 0.000 0.452 125 T N 0.081 114.625 114.554 -0.017 0.000 2.684 125 T HA -0.173 4.177 4.350 0.000 0.000 0.267 125 T C 1.910 176.604 174.700 -0.011 0.000 1.036 125 T CA 1.786 63.876 62.100 -0.017 0.000 1.148 125 T CB -0.215 68.644 68.868 -0.015 0.000 0.863 125 T HN 0.291 nan 8.240 nan 0.000 0.436 126 V N 1.465 121.375 119.914 -0.007 0.000 2.453 126 V HA -0.081 4.039 4.120 0.000 0.000 0.247 126 V C 2.829 178.922 176.094 -0.002 0.000 1.048 126 V CA 1.436 63.734 62.300 -0.003 0.000 1.049 126 V CB -1.141 30.681 31.823 -0.001 0.000 0.672 126 V HN 0.506 nan 8.190 nan 0.000 0.457 127 A N 0.825 123.644 122.820 -0.002 0.000 1.902 127 A HA -0.159 4.161 4.320 0.000 0.000 0.217 127 A C 2.401 179.986 177.584 0.000 0.000 1.181 127 A CA 2.193 54.230 52.037 0.001 0.000 0.623 127 A CB -0.755 18.246 19.000 0.001 0.000 0.818 127 A HN 0.634 nan 8.150 nan 0.000 0.443 128 V N -2.017 117.894 119.914 -0.005 0.000 2.515 128 V HA -0.153 3.967 4.120 0.000 0.000 0.250 128 V C 2.121 178.214 176.094 -0.002 0.000 1.058 128 V CA 2.568 64.865 62.300 -0.005 0.000 1.064 128 V CB -0.805 31.009 31.823 -0.014 0.000 0.675 128 V HN 0.483 nan 8.190 nan 0.000 0.461 129 E N 1.406 121.605 120.200 -0.003 0.000 2.047 129 E HA -0.182 4.168 4.350 0.000 0.000 0.191 129 E C 2.209 178.810 176.600 0.003 0.000 0.987 129 E CA 1.962 58.362 56.400 -0.001 0.000 0.799 129 E CB -0.368 29.331 29.700 -0.001 0.000 0.752 129 E HN 0.782 nan 8.360 nan 0.000 0.449 130 E N -0.223 119.980 120.200 0.004 0.000 2.274 130 E HA -0.133 4.217 4.350 0.000 0.000 0.194 130 E C 1.977 178.583 176.600 0.010 0.000 0.996 130 E CA 0.446 56.851 56.400 0.008 0.000 0.840 130 E CB -0.086 29.619 29.700 0.008 0.000 0.772 130 E HN 0.213 nan 8.360 nan 0.000 0.491 131 L N 1.819 123.048 121.223 0.009 0.000 2.131 131 L HA -0.152 4.188 4.340 0.000 0.000 0.210 131 L C 1.840 178.718 176.870 0.012 0.000 1.092 131 L CA 1.695 56.542 54.840 0.012 0.000 0.759 131 L CB -0.105 41.961 42.059 0.011 0.000 0.903 131 L HN -0.115 nan 8.230 nan 0.000 0.435 132 K N -0.526 119.880 120.400 0.009 0.000 2.147 132 K HA -0.066 4.254 4.320 0.000 0.000 0.205 132 K C 2.048 178.654 176.600 0.011 0.000 1.049 132 K CA 1.143 57.435 56.287 0.009 0.000 0.936 132 K CB -0.341 32.163 32.500 0.007 0.000 0.722 132 K HN 0.459 nan 8.250 nan 0.000 0.446 133 A N 1.199 124.026 122.820 0.011 0.000 2.019 133 A HA -0.084 4.236 4.320 0.000 0.000 0.219 133 A C 1.949 179.543 177.584 0.015 0.000 1.164 133 A CA 1.093 53.137 52.037 0.012 0.000 0.644 133 A CB -0.398 18.610 19.000 0.012 0.000 0.805 133 A HN 0.174 nan 8.150 nan 0.000 0.449 134 L N -0.606 120.628 121.223 0.017 0.000 2.492 134 L HA 0.055 4.395 4.340 0.000 0.000 0.223 134 L C 1.275 178.157 176.870 0.020 0.000 1.132 134 L CA -0.128 54.724 54.840 0.021 0.000 0.850 134 L CB -0.107 41.967 42.059 0.024 0.000 0.966 134 L HN 0.290 nan 8.230 nan 0.000 0.454 135 S N -0.204 115.507 115.700 0.017 0.000 2.572 135 S HA 0.228 4.698 4.470 0.000 0.000 0.279 135 S C -0.186 174.423 174.600 0.015 0.000 1.341 135 S CA -0.412 57.797 58.200 0.015 0.000 1.043 135 S CB 0.893 64.101 63.200 0.013 0.000 0.887 135 S HN -0.060 nan 8.310 nan 0.000 0.516 136 V N 7.494 127.417 119.914 0.014 0.000 2.378 136 V HA 0.376 4.496 4.120 0.000 0.000 0.288 136 V C -2.136 173.965 176.094 0.011 0.000 1.016 136 V CA -1.797 60.511 62.300 0.013 0.000 0.840 136 V CB 1.322 33.153 31.823 0.014 0.000 0.994 136 V HN 0.754 nan 8.190 nan 0.000 0.431 137 P HA 0.133 nan 4.420 nan 0.000 0.271 137 P C -0.465 176.839 177.300 0.007 0.000 1.233 137 P CA -0.217 62.888 63.100 0.008 0.000 0.789 137 P CB 0.474 32.178 31.700 0.007 0.000 0.951 138 C N 1.703 121.007 119.300 0.006 0.000 3.498 138 C HA 0.395 4.855 4.460 0.000 0.000 0.218 138 C C 1.209 176.200 174.990 0.003 0.000 1.284 138 C CA 0.089 59.110 59.018 0.005 0.000 1.343 138 C CB -1.495 26.249 27.740 0.006 0.000 1.825 138 C HN 0.524 nan 8.230 nan 0.000 0.518 139 S N 1.050 116.752 115.700 0.003 0.000 2.510 139 S HA 0.082 4.552 4.470 0.000 0.000 0.230 139 S C 0.579 175.180 174.600 0.002 0.000 1.066 139 S CA 0.235 58.436 58.200 0.002 0.000 0.941 139 S CB -0.061 63.141 63.200 0.002 0.000 0.829 139 S HN 0.939 nan 8.310 nan 0.000 0.530 140 D N 1.658 122.059 120.400 0.002 0.000 2.358 140 D HA 0.110 4.750 4.640 0.000 0.000 0.244 140 D C 0.969 177.270 176.300 0.002 0.000 1.163 140 D CA 0.322 54.323 54.000 0.002 0.000 0.945 140 D CB 1.003 41.805 40.800 0.003 0.000 1.152 140 D HN 0.252 nan 8.370 nan 0.000 0.451 141 S N 0.444 116.145 115.700 0.001 0.000 2.419 141 S HA -0.251 4.219 4.470 0.000 0.000 0.233 141 S C 1.719 176.320 174.600 0.002 0.000 1.016 141 S CA 0.979 59.180 58.200 0.001 0.000 0.974 141 S CB -0.348 62.853 63.200 0.001 0.000 0.786 141 S HN 0.639 nan 8.310 nan 0.000 0.492 142 K N 1.757 122.158 120.400 0.002 0.000 2.026 142 K HA -0.006 4.314 4.320 0.000 0.000 0.208 142 K C 2.339 178.941 176.600 0.003 0.000 1.048 142 K CA 1.167 57.456 56.287 0.003 0.000 0.929 142 K CB -0.642 31.860 32.500 0.003 0.000 0.713 142 K HN 0.425 nan 8.250 nan 0.000 0.439 143 A N 1.550 124.373 122.820 0.004 0.000 1.877 143 A HA -0.119 4.201 4.320 0.000 0.000 0.216 143 A C 2.103 179.690 177.584 0.004 0.000 1.186 143 A CA 1.471 53.510 52.037 0.004 0.000 0.620 143 A CB -0.602 18.401 19.000 0.005 0.000 0.822 143 A HN 0.356 nan 8.150 nan 0.000 0.443 144 I N -0.168 120.404 120.570 0.003 0.000 2.208 144 I HA -0.322 3.848 4.170 0.000 0.000 0.245 144 I C 2.970 179.090 176.117 0.004 0.000 1.097 144 I CA 1.144 62.446 61.300 0.003 0.000 1.363 144 I CB -0.448 37.553 38.000 0.001 0.000 1.051 144 I HN 0.385 nan 8.210 nan 0.000 0.413 145 A N 0.281 123.103 122.820 0.003 0.000 1.877 145 A HA -0.256 4.064 4.320 0.000 0.000 0.216 145 A C 2.267 179.853 177.584 0.004 0.000 1.186 145 A CA 1.572 53.611 52.037 0.003 0.000 0.620 145 A CB -0.671 18.331 19.000 0.002 0.000 0.822 145 A HN 0.443 nan 8.150 nan 0.000 0.443 146 Q N -0.512 119.290 119.800 0.004 0.000 2.045 146 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 146 Q C 2.193 178.196 176.000 0.005 0.000 0.991 146 Q CA 1.987 57.792 55.803 0.004 0.000 0.851 146 Q CB -0.445 28.296 28.738 0.004 0.000 0.911 146 Q HN 0.488 nan 8.270 nan 0.000 0.418 147 V N 0.378 120.296 119.914 0.006 0.000 2.287 147 V HA -0.246 3.874 4.120 0.000 0.000 0.248 147 V C 2.232 178.332 176.094 0.009 0.000 1.053 147 V CA 2.011 64.316 62.300 0.008 0.000 1.027 147 V CB -1.314 30.515 31.823 0.010 0.000 0.646 147 V HN 0.582 nan 8.190 nan 0.000 0.447 148 G N -0.465 108.340 108.800 0.009 0.000 2.446 148 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 148 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 148 G C 1.689 176.593 174.900 0.008 0.000 1.168 148 G CA 1.659 46.765 45.100 0.010 0.000 0.771 148 G HN 0.471 nan 8.290 nan 0.000 0.551 149 T N 1.425 115.982 114.554 0.005 0.000 2.652 149 T HA -0.101 4.249 4.350 0.000 0.000 0.267 149 T C 2.388 177.089 174.700 0.001 0.000 1.039 149 T CA 1.227 63.328 62.100 0.002 0.000 1.153 149 T CB -0.225 68.644 68.868 0.001 0.000 0.863 149 T HN 0.254 nan 8.240 nan 0.000 0.428 150 I N 1.194 121.765 120.570 0.001 0.000 2.264 150 I HA -0.169 4.001 4.170 0.000 0.000 0.248 150 I C 2.519 178.636 176.117 0.000 0.000 1.111 150 I CA 1.047 62.346 61.300 -0.001 0.000 1.382 150 I CB -0.344 37.656 38.000 -0.000 0.000 1.060 150 I HN 0.189 nan 8.210 nan 0.000 0.418 151 S N 0.530 116.233 115.700 0.005 0.000 2.453 151 S HA 0.048 4.518 4.470 0.000 0.000 0.231 151 S C 1.664 176.267 174.600 0.005 0.000 1.005 151 S CA 0.911 59.116 58.200 0.008 0.000 0.949 151 S CB -0.056 63.156 63.200 0.019 0.000 0.774 151 S HN 0.504 nan 8.310 nan 0.000 0.510 152 A N 1.414 124.236 122.820 0.004 0.000 2.532 152 A HA 0.428 4.748 4.320 0.000 0.000 0.273 152 A C 0.665 178.248 177.584 -0.002 0.000 1.342 152 A CA -0.272 51.766 52.037 0.002 0.000 0.929 152 A CB -0.661 18.341 19.000 0.004 0.000 1.051 152 A HN 0.401 nan 8.150 nan 0.000 0.521 153 N N -0.535 118.162 118.700 -0.004 0.000 2.754 153 N HA -0.227 4.513 4.740 0.000 0.000 0.248 153 N C 0.201 175.707 175.510 -0.007 0.000 1.093 153 N CA 1.145 54.191 53.050 -0.008 0.000 0.699 153 N CB -1.863 36.619 38.487 -0.009 0.000 1.016 153 N HN 0.543 nan 8.380 nan 0.000 0.552 154 S N -1.783 113.913 115.700 -0.006 0.000 3.450 154 S HA -0.214 4.256 4.470 0.000 0.000 0.288 154 S C -0.392 174.205 174.600 -0.004 0.000 1.256 154 S CA 0.686 58.883 58.200 -0.006 0.000 0.910 154 S CB -1.161 62.035 63.200 -0.008 0.000 1.090 154 S HN 0.719 nan 8.310 nan 0.000 0.630 155 D N 1.698 122.097 120.400 -0.003 0.000 2.483 155 D HA 0.216 4.856 4.640 0.000 0.000 0.220 155 D C 1.136 177.436 176.300 -0.000 0.000 1.173 155 D CA -0.199 53.800 54.000 -0.002 0.000 0.964 155 D CB 0.287 41.086 40.800 -0.001 0.000 1.046 155 D HN 0.488 nan 8.370 nan 0.000 0.517 156 E N 0.925 121.124 120.200 -0.001 0.000 2.333 156 E HA -0.160 4.190 4.350 0.000 0.000 0.200 156 E C 1.292 177.893 176.600 0.001 0.000 1.010 156 E CA 0.983 57.383 56.400 0.000 0.000 0.841 156 E CB 0.304 30.004 29.700 -0.000 0.000 0.757 156 E HN 0.456 nan 8.360 nan 0.000 0.508 157 T N 0.579 115.133 114.554 0.000 0.000 2.701 157 T HA -0.116 4.234 4.350 0.000 0.000 0.263 157 T C 2.109 176.810 174.700 0.002 0.000 1.040 157 T CA 1.125 63.226 62.100 0.001 0.000 1.147 157 T CB -0.191 68.677 68.868 0.000 0.000 0.865 157 T HN 0.008 nan 8.240 nan 0.000 0.426 158 V N 1.542 121.457 119.914 0.002 0.000 2.469 158 V HA -0.128 3.992 4.120 0.000 0.000 0.251 158 V C 2.789 178.885 176.094 0.004 0.000 1.064 158 V CA 1.875 64.177 62.300 0.004 0.000 1.066 158 V CB -1.403 30.423 31.823 0.005 0.000 0.667 158 V HN 0.611 nan 8.190 nan 0.000 0.461 159 G N -0.232 108.570 108.800 0.003 0.000 2.421 159 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 159 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 159 G C 1.625 176.527 174.900 0.003 0.000 1.171 159 G CA 1.045 46.147 45.100 0.003 0.000 0.775 159 G HN 0.509 nan 8.290 nan 0.000 0.543 160 K N -0.006 120.395 120.400 0.002 0.000 2.057 160 K HA 0.041 4.361 4.320 0.000 0.000 0.207 160 K C 2.520 179.121 176.600 0.001 0.000 1.049 160 K CA 0.797 57.084 56.287 0.001 0.000 0.931 160 K CB -0.301 32.200 32.500 0.001 0.000 0.714 160 K HN 0.322 nan 8.250 nan 0.000 0.440 161 L N 0.998 122.222 121.223 0.002 0.000 1.971 161 L HA -0.259 4.081 4.340 0.000 0.000 0.215 161 L C 2.486 179.357 176.870 0.002 0.000 1.072 161 L CA 1.657 56.498 54.840 0.002 0.000 0.758 161 L CB -0.431 41.629 42.059 0.002 0.000 0.889 161 L HN 0.279 nan 8.230 nan 0.000 0.433 162 I N -0.509 120.063 120.570 0.003 0.000 2.208 162 I HA -0.312 3.858 4.170 0.000 0.000 0.245 162 I C 2.757 178.874 176.117 0.000 0.000 1.097 162 I CA 1.198 62.499 61.300 0.002 0.000 1.363 162 I CB -0.545 37.458 38.000 0.004 0.000 1.051 162 I HN 0.258 nan 8.210 nan 0.000 0.413 163 A N 0.647 123.468 122.820 0.001 0.000 1.902 163 A HA -0.214 4.106 4.320 0.000 0.000 0.217 163 A C 2.225 179.809 177.584 -0.000 0.000 1.181 163 A CA 1.686 53.723 52.037 0.000 0.000 0.623 163 A CB -0.546 18.455 19.000 0.001 0.000 0.818 163 A HN 0.471 nan 8.150 nan 0.000 0.443 164 E N -0.169 120.031 120.200 -0.000 0.000 2.072 164 E HA -0.072 4.278 4.350 0.000 0.000 0.191 164 E C 2.330 178.929 176.600 -0.001 0.000 0.985 164 E CA 0.835 57.235 56.400 -0.000 0.000 0.801 164 E CB -0.307 29.393 29.700 0.000 0.000 0.750 164 E HN 0.610 nan 8.360 nan 0.000 0.452 165 A N 1.481 124.301 122.820 -0.001 0.000 1.877 165 A HA -0.186 4.134 4.320 0.000 0.000 0.216 165 A C 2.189 179.771 177.584 -0.003 0.000 1.186 165 A CA 1.466 53.502 52.037 -0.002 0.000 0.620 165 A CB -0.473 18.526 19.000 -0.002 0.000 0.822 165 A HN 0.135 nan 8.150 nan 0.000 0.443 166 M N -1.088 118.510 119.600 -0.004 0.000 2.394 166 M HA -0.108 4.372 4.480 0.000 0.000 0.264 166 M C 1.666 177.964 176.300 -0.003 0.000 1.073 166 M CA 1.632 56.929 55.300 -0.005 0.000 1.111 166 M CB -0.429 32.167 32.600 -0.006 0.000 1.401 166 M HN 0.480 nan 8.290 nan 0.000 0.448 167 D N 0.545 120.944 120.400 -0.002 0.000 2.224 167 D HA -0.105 4.535 4.640 0.000 0.000 0.205 167 D C 2.001 178.301 176.300 -0.002 0.000 0.965 167 D CA 1.005 55.004 54.000 -0.002 0.000 0.852 167 D CB 0.359 41.158 40.800 -0.001 0.000 0.947 167 D HN 0.021 nan 8.370 nan 0.000 0.494 168 K N -0.110 120.289 120.400 -0.002 0.000 1.995 168 K HA 0.007 4.327 4.320 0.000 0.000 0.207 168 K C 1.975 178.574 176.600 -0.002 0.000 1.041 168 K CA 1.235 57.521 56.287 -0.001 0.000 0.942 168 K CB -0.656 31.844 32.500 -0.001 0.000 0.731 168 K HN 0.235 nan 8.250 nan 0.000 0.439 169 V N -1.764 118.148 119.914 -0.002 0.000 3.596 169 V HA 0.360 4.480 4.120 0.000 0.000 0.289 169 V C 0.518 176.610 176.094 -0.003 0.000 1.336 169 V CA 0.149 62.447 62.300 -0.002 0.000 1.137 169 V CB -0.748 31.073 31.823 -0.003 0.000 0.966 169 V HN 0.414 nan 8.190 nan 0.000 0.428 170 G N 2.084 110.882 108.800 -0.004 0.000 2.722 170 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 170 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 170 G C 0.184 175.080 174.900 -0.006 0.000 1.282 170 G CA -0.080 45.017 45.100 -0.004 0.000 0.817 170 G HN 0.759 nan 8.290 nan 0.000 0.605 171 K N 0.076 120.472 120.400 -0.007 0.000 2.519 171 K HA -0.018 4.302 4.320 0.000 0.000 0.196 171 K C 0.996 177.588 176.600 -0.013 0.000 1.041 171 K CA 1.650 57.931 56.287 -0.010 0.000 0.954 171 K CB 0.282 32.777 32.500 -0.008 0.000 0.774 171 K HN 0.449 nan 8.250 nan 0.000 0.480 172 E N 1.112 121.305 120.200 -0.011 0.000 2.498 172 E HA 0.091 4.441 4.350 0.000 0.000 0.203 172 E C 0.873 177.465 176.600 -0.012 0.000 1.013 172 E CA 0.106 56.498 56.400 -0.012 0.000 0.927 172 E CB 0.783 30.478 29.700 -0.008 0.000 1.012 172 E HN 0.420 nan 8.360 nan 0.000 0.482 173 G N 0.921 109.714 108.800 -0.010 0.000 2.621 173 G HA2 0.289 4.249 3.960 0.000 0.000 0.271 173 G HA3 0.289 4.249 3.960 0.000 0.000 0.271 173 G C 0.110 175.003 174.900 -0.012 0.000 1.236 173 G CA -0.470 44.626 45.100 -0.008 0.000 0.958 173 G HN -0.057 nan 8.290 nan 0.000 0.512 174 V N 0.435 120.344 119.914 -0.008 0.000 2.583 174 V HA 0.421 4.541 4.120 0.000 0.000 0.287 174 V C 0.251 176.339 176.094 -0.010 0.000 1.051 174 V CA 0.093 62.387 62.300 -0.011 0.000 1.010 174 V CB 0.784 32.604 31.823 -0.005 0.000 0.988 174 V HN 0.442 nan 8.190 nan 0.000 0.478 175 I N 3.528 124.090 120.570 -0.013 0.000 2.607 175 I HA 0.514 4.684 4.170 0.000 0.000 0.290 175 I C -0.304 175.808 176.117 -0.007 0.000 1.129 175 I CA -0.182 61.113 61.300 -0.009 0.000 1.042 175 I CB 2.615 40.609 38.000 -0.010 0.000 1.242 175 I HN 0.579 nan 8.210 nan 0.000 0.421 176 T N 4.377 118.929 114.554 -0.003 0.000 2.901 176 T HA 0.668 5.018 4.350 0.000 0.000 0.293 176 T C -0.751 173.951 174.700 0.002 0.000 1.084 176 T CA -0.699 61.401 62.100 -0.001 0.000 1.008 176 T CB 2.580 71.447 68.868 -0.002 0.000 1.170 176 T HN 0.444 nan 8.240 nan 0.000 0.509 177 V N -0.683 119.233 119.914 0.004 0.000 2.588 177 V HA 0.841 4.961 4.120 0.000 0.000 0.304 177 V C -0.992 175.105 176.094 0.004 0.000 1.042 177 V CA -0.794 61.509 62.300 0.005 0.000 0.877 177 V CB 1.691 33.519 31.823 0.008 0.000 0.996 177 V HN 0.935 nan 8.190 nan 0.000 0.425 178 E N 1.999 122.200 120.200 0.002 0.000 2.392 178 E HA 0.423 4.773 4.350 0.000 0.000 0.269 178 E C -1.428 175.172 176.600 0.000 0.000 0.924 178 E CA -1.041 55.359 56.400 0.001 0.000 0.784 178 E CB 1.907 31.606 29.700 -0.002 0.000 1.292 178 E HN 0.787 nan 8.360 nan 0.000 0.447 179 D N 0.980 121.380 120.400 -0.001 0.000 2.449 179 D HA 0.103 4.743 4.640 0.000 0.000 0.236 179 D C 0.159 176.459 176.300 -0.001 0.000 1.149 179 D CA 0.498 54.497 54.000 -0.001 0.000 0.878 179 D CB 0.901 41.700 40.800 -0.001 0.000 1.198 179 D HN 0.485 nan 8.370 nan 0.000 0.446 180 G N -0.471 108.328 108.800 -0.001 0.000 2.528 180 G HA2 0.253 4.213 3.960 0.000 0.000 0.289 180 G HA3 0.253 4.213 3.960 0.000 0.000 0.289 180 G C 1.095 175.994 174.900 -0.002 0.000 1.192 180 G CA -0.273 44.826 45.100 -0.002 0.000 0.921 180 G HN 0.441 nan 8.290 nan 0.000 0.512 181 T N -2.795 111.757 114.554 -0.002 0.000 3.085 181 T HA 0.387 4.737 4.350 0.000 0.000 0.263 181 T C 1.113 175.812 174.700 -0.002 0.000 1.127 181 T CA 0.774 62.873 62.100 -0.003 0.000 1.103 181 T CB -0.173 68.694 68.868 -0.003 0.000 0.921 181 T HN 2.117 nan 8.240 nan 0.000 0.510 182 G N 1.466 110.265 108.800 -0.002 0.000 3.305 182 G HA2 0.333 4.293 3.960 0.000 0.000 0.649 182 G HA3 0.333 4.293 3.960 0.000 0.000 0.649 182 G C -0.798 174.101 174.900 -0.001 0.000 1.255 182 G CA -0.693 44.407 45.100 -0.002 0.000 1.137 182 G HN 0.788 nan 8.290 nan 0.000 0.535 183 L N 0.876 122.098 121.223 -0.001 0.000 0.917 183 L HA -0.160 4.180 4.340 0.000 0.000 0.366 183 L C 0.354 177.223 176.870 -0.001 0.000 1.004 183 L CA 2.248 57.087 54.840 -0.001 0.000 1.219 183 L CB -0.691 41.367 42.059 -0.001 0.000 0.252 183 L HN 2.018 nan 8.230 nan 0.000 0.192 184 Q N 2.014 121.813 119.800 -0.001 0.000 3.203 184 Q HA -0.095 4.245 4.340 0.000 0.000 0.033 184 Q C -0.640 175.360 176.000 -0.001 0.000 1.693 184 Q CA 1.003 56.805 55.803 -0.001 0.000 0.254 184 Q CB -0.127 28.610 28.738 -0.001 0.000 0.583 184 Q HN 0.669 nan 8.270 nan 0.000 0.322 185 D N 2.556 122.956 120.400 -0.000 0.000 2.329 185 D HA 0.290 4.930 4.640 0.000 0.000 0.246 185 D C -0.105 176.195 176.300 -0.000 0.000 1.111 185 D CA 0.072 54.072 54.000 -0.000 0.000 0.941 185 D CB 0.820 41.620 40.800 0.000 0.000 1.169 185 D HN 0.317 nan 8.370 nan 0.000 0.441 186 E N 0.141 120.341 120.200 -0.000 0.000 2.256 186 E HA 0.439 4.789 4.350 0.000 0.000 0.268 186 E C -1.170 175.430 176.600 -0.000 0.000 0.877 186 E CA -0.844 55.556 56.400 -0.001 0.000 0.757 186 E CB 2.413 32.112 29.700 -0.001 0.000 1.183 186 E HN 0.065 nan 8.360 nan 0.000 0.418 187 L N 4.377 125.599 121.223 -0.000 0.000 2.372 187 L HA 0.435 4.775 4.340 0.000 0.000 0.273 187 L C -1.733 175.136 176.870 -0.001 0.000 0.989 187 L CA -0.255 54.584 54.840 -0.000 0.000 0.841 187 L CB 1.027 43.086 42.059 -0.000 0.000 1.225 187 L HN 0.508 nan 8.230 nan 0.000 0.414 188 D N 3.946 124.346 120.400 -0.001 0.000 2.756 188 D HA 0.395 5.035 4.640 0.000 0.000 0.226 188 D C -1.151 175.148 176.300 -0.000 0.000 1.186 188 D CA -0.501 53.498 54.000 -0.001 0.000 0.845 188 D CB 2.281 43.081 40.800 -0.001 0.000 1.610 188 D HN 0.231 nan 8.370 nan 0.000 0.465 189 V N 0.919 120.833 119.914 -0.000 0.000 2.407 189 V HA 0.418 4.538 4.120 0.000 0.000 0.278 189 V C 0.770 176.865 176.094 0.001 0.000 1.037 189 V CA -0.616 61.684 62.300 0.000 0.000 0.900 189 V CB 0.993 32.817 31.823 0.001 0.000 0.983 189 V HN 0.590 nan 8.190 nan 0.000 0.459 190 V N 1.815 121.730 119.914 0.002 0.000 3.166 190 V HA 0.684 4.804 4.120 0.000 0.000 0.317 190 V C -0.129 175.968 176.094 0.005 0.000 1.136 190 V CA -0.979 61.322 62.300 0.002 0.000 1.035 190 V CB 2.066 33.890 31.823 0.001 0.000 1.110 190 V HN 0.662 nan 8.190 nan 0.000 0.450 191 E N 1.618 121.821 120.200 0.005 0.000 2.104 191 E HA 0.584 4.934 4.350 0.000 0.000 0.278 191 E C 0.140 176.748 176.600 0.013 0.000 1.127 191 E CA 0.624 57.029 56.400 0.008 0.000 0.897 191 E CB 0.689 30.393 29.700 0.007 0.000 1.043 191 E HN 1.078 nan 8.360 nan 0.000 0.410 192 G N 1.701 110.511 108.800 0.017 0.000 2.727 192 G HA2 0.732 4.692 3.960 0.000 0.000 0.289 192 G HA3 0.732 4.692 3.960 0.000 0.000 0.289 192 G C -1.059 173.863 174.900 0.037 0.000 1.418 192 G CA -0.564 44.551 45.100 0.026 0.000 0.818 192 G HN 0.384 nan 8.290 nan 0.000 0.486 193 M N -0.419 119.216 119.600 0.058 0.000 2.643 193 M HA 0.549 5.029 4.480 0.000 0.000 0.276 193 M C -2.389 173.982 176.300 0.118 0.000 1.200 193 M CA -0.658 54.693 55.300 0.085 0.000 0.863 193 M CB 2.501 35.159 32.600 0.097 0.000 1.711 193 M HN 0.624 nan 8.290 nan 0.000 0.492 194 Q N 3.181 123.060 119.800 0.131 0.000 2.271 194 Q HA 0.568 4.908 4.340 0.000 0.000 0.268 194 Q C -2.224 173.874 176.000 0.162 0.000 1.021 194 Q CA -0.580 55.274 55.803 0.085 0.000 0.802 194 Q CB 1.950 30.687 28.738 -0.000 0.000 1.282 194 Q HN 0.583 nan 8.270 nan 0.000 0.431 195 F N 0.100 120.044 119.950 -0.010 0.000 2.579 195 F HA 0.542 5.069 4.527 -0.000 0.000 0.324 195 F C -0.343 175.449 175.800 -0.013 0.000 1.058 195 F CA -1.305 56.690 58.000 -0.008 0.000 0.944 195 F CB 0.948 39.946 39.000 -0.004 0.000 1.245 195 F HN 0.268 nan 8.300 nan 0.000 0.477 196 D N 3.536 123.997 120.400 0.101 0.000 2.545 196 D HA 0.181 4.821 4.640 0.000 0.000 0.227 196 D C -0.259 176.048 176.300 0.010 0.000 1.150 196 D CA 0.336 54.338 54.000 0.003 0.000 1.046 196 D CB -0.102 40.720 40.800 0.037 0.000 1.098 196 D HN 0.318 nan 8.370 nan 0.000 0.502 197 R N 0.642 121.061 120.500 -0.135 0.000 2.523 197 R HA 0.436 4.777 4.340 0.000 0.000 0.278 197 R C 0.112 176.282 176.300 -0.217 0.000 1.150 197 R CA -0.676 55.374 56.100 -0.083 0.000 0.987 197 R CB 1.814 32.195 30.300 0.134 0.000 1.232 197 R HN 0.287 nan 8.270 nan 0.000 0.424 198 G N 1.104 109.780 108.800 -0.207 0.000 2.613 198 G HA2 0.464 4.424 3.960 0.000 0.000 0.303 198 G HA3 0.464 4.424 3.960 0.000 0.000 0.303 198 G C -0.612 174.143 174.900 -0.242 0.000 1.312 198 G CA -0.584 44.311 45.100 -0.341 0.000 1.036 198 G HN 0.434 nan 8.290 nan 0.000 0.513 199 Y N -1.042 119.262 120.300 0.006 0.000 2.702 199 Y HA 0.242 4.792 4.550 0.000 0.000 0.336 199 Y C 1.135 177.112 175.900 0.129 0.000 1.235 199 Y CA -1.015 57.121 58.100 0.059 0.000 1.492 199 Y CB 0.262 38.821 38.460 0.164 0.000 1.308 199 Y HN 0.181 nan 8.280 nan 0.000 0.589 200 L N 3.168 124.608 121.223 0.363 0.000 2.711 200 L HA 0.065 4.405 4.340 0.000 0.000 0.242 200 L C 0.090 177.215 176.870 0.425 0.000 1.153 200 L CA 0.810 55.846 54.840 0.328 0.000 0.898 200 L CB -1.198 41.017 42.059 0.260 0.000 1.044 200 L HN 0.925 nan 8.230 nan 0.000 0.437 201 S N -4.124 111.924 115.700 0.579 0.000 2.769 201 S HA 0.230 4.700 4.470 0.000 0.000 0.283 201 S C -2.969 171.695 174.600 0.107 0.000 0.936 201 S CA -1.254 57.145 58.200 0.333 0.000 0.893 201 S CB 0.802 64.122 63.200 0.200 0.000 1.125 201 S HN -0.251 nan 8.310 nan 0.000 0.464 202 P HA 0.424 nan 4.420 nan 0.000 0.327 202 P C 0.367 177.358 177.300 -0.515 0.000 1.342 202 P CA 0.548 63.258 63.100 -0.650 0.000 0.761 202 P CB -0.131 31.163 31.700 -0.676 0.000 1.675 203 Y N -4.841 115.259 120.300 -0.333 0.000 2.818 203 Y HA -0.309 4.241 4.550 0.000 0.000 0.487 203 Y C 1.890 177.639 175.900 -0.253 0.000 1.146 203 Y CA 1.514 59.430 58.100 -0.307 0.000 2.839 203 Y CB -3.099 35.117 38.460 -0.405 0.000 0.893 203 Y HN 0.105 nan 8.280 nan 0.000 0.545 204 F N 0.597 120.534 119.950 -0.022 0.000 2.250 204 F HA -0.084 4.443 4.527 0.000 0.000 0.301 204 F C 1.469 177.213 175.800 -0.093 0.000 1.077 204 F CA 0.859 58.836 58.000 -0.039 0.000 1.348 204 F CB -0.625 38.359 39.000 -0.027 0.000 1.040 204 F HN 0.004 nan 8.300 nan 0.000 0.509 205 I N 2.569 123.106 120.570 -0.055 0.000 2.818 205 I HA -0.155 4.015 4.170 0.000 0.000 0.285 205 I C 0.879 176.986 176.117 -0.017 0.000 1.160 205 I CA 0.199 61.446 61.300 -0.088 0.000 1.370 205 I CB -0.134 37.737 38.000 -0.216 0.000 1.440 205 I HN 0.192 nan 8.210 nan 0.000 0.555 206 N N 5.309 124.023 118.700 0.022 0.000 2.373 206 N HA -0.023 4.717 4.740 0.000 0.000 0.181 206 N C 0.106 175.624 175.510 0.012 0.000 1.082 206 N CA 0.313 53.377 53.050 0.025 0.000 0.885 206 N CB 0.271 38.781 38.487 0.039 0.000 0.977 206 N HN 0.444 nan 8.380 nan 0.000 0.462 207 K N 1.040 121.445 120.400 0.009 0.000 2.679 207 K HA 0.239 4.559 4.320 0.000 0.000 0.188 207 K C -2.094 174.506 176.600 -0.001 0.000 1.055 207 K CA -1.733 54.558 56.287 0.006 0.000 1.006 207 K CB 1.941 34.448 32.500 0.013 0.000 1.317 207 K HN 0.030 nan 8.250 nan 0.000 0.584 208 P HA -0.177 nan 4.420 nan 0.000 0.226 208 P C 0.238 177.531 177.300 -0.012 0.000 1.146 208 P CA 1.140 64.228 63.100 -0.020 0.000 0.773 208 P CB 0.494 32.179 31.700 -0.025 0.000 0.772 209 E N -0.249 119.947 120.200 -0.006 0.000 2.106 209 E HA -0.079 4.271 4.350 0.000 0.000 0.192 209 E C 1.542 178.139 176.600 -0.005 0.000 0.984 209 E CA 1.588 57.983 56.400 -0.007 0.000 0.806 209 E CB -0.925 28.773 29.700 -0.004 0.000 0.750 209 E HN 0.258 nan 8.360 nan 0.000 0.458 210 T N -1.374 113.184 114.554 0.005 0.000 3.044 210 T HA 0.275 4.625 4.350 0.000 0.000 0.260 210 T C 1.085 175.803 174.700 0.031 0.000 1.019 210 T CA 0.246 62.355 62.100 0.016 0.000 0.921 210 T CB 0.766 69.649 68.868 0.025 0.000 1.053 210 T HN 0.319 nan 8.240 nan 0.000 0.533 211 G N 1.846 110.659 108.800 0.021 0.000 2.258 211 G HA2 -0.063 3.897 3.960 0.000 0.000 0.274 211 G HA3 -0.063 3.897 3.960 0.000 0.000 0.274 211 G C 0.179 175.138 174.900 0.097 0.000 1.021 211 G CA 0.322 45.441 45.100 0.032 0.000 0.798 211 G HN 0.910 nan 8.290 nan 0.000 0.507 212 A N -1.652 121.220 122.820 0.085 0.000 2.387 212 A HA 0.936 5.256 4.320 0.000 0.000 0.298 212 A C -0.263 177.377 177.584 0.094 0.000 1.165 212 A CA -0.225 51.898 52.037 0.142 0.000 0.814 212 A CB 1.920 20.982 19.000 0.103 0.000 1.357 212 A HN 1.136 nan 8.150 nan 0.000 0.443 213 V N 0.754 120.744 119.914 0.127 0.000 2.459 213 V HA 0.556 4.676 4.120 0.000 0.000 0.295 213 V C -0.184 175.945 176.094 0.058 0.000 1.029 213 V CA -0.394 61.961 62.300 0.091 0.000 0.874 213 V CB 1.308 33.206 31.823 0.125 0.000 0.985 213 V HN 0.913 nan 8.190 nan 0.000 0.438 214 E N 4.239 124.463 120.200 0.040 0.000 2.224 214 E HA 0.686 5.036 4.350 0.000 0.000 0.265 214 E C -1.807 174.802 176.600 0.016 0.000 0.878 214 E CA -0.602 55.811 56.400 0.022 0.000 0.759 214 E CB 1.779 31.489 29.700 0.017 0.000 1.164 214 E HN 0.628 nan 8.360 nan 0.000 0.414 215 L N 3.159 124.385 121.223 0.005 0.000 2.362 215 L HA 0.520 4.860 4.340 0.000 0.000 0.271 215 L C -0.502 176.357 176.870 -0.018 0.000 1.002 215 L CA -0.849 53.989 54.840 -0.004 0.000 0.818 215 L CB 2.131 44.186 42.059 -0.005 0.000 1.298 215 L HN 0.518 nan 8.230 nan 0.000 0.420 216 E N 1.087 121.270 120.200 -0.028 0.000 2.158 216 E HA 0.321 4.671 4.350 0.000 0.000 0.271 216 E C -0.462 176.092 176.600 -0.075 0.000 0.911 216 E CA -0.578 55.797 56.400 -0.041 0.000 0.767 216 E CB 1.688 31.369 29.700 -0.031 0.000 1.120 216 E HN 0.604 nan 8.360 nan 0.000 0.405 217 S N 1.979 117.624 115.700 -0.092 0.000 3.550 217 S HA -0.131 4.339 4.470 0.000 0.000 0.372 217 S C -2.161 172.289 174.600 -0.249 0.000 0.966 217 S CA 0.419 58.528 58.200 -0.153 0.000 1.229 217 S CB -1.400 61.713 63.200 -0.145 0.000 0.917 217 S HN 0.487 nan 8.310 nan 0.000 0.496 218 P HA 0.601 nan 4.420 nan 0.000 0.283 218 P C -0.268 176.883 177.300 -0.249 0.000 1.278 218 P CA -0.782 62.193 63.100 -0.209 0.000 0.834 218 P CB 0.630 32.291 31.700 -0.066 0.000 1.150 219 F N 0.093 120.048 119.950 0.009 0.000 2.379 219 F HA 0.411 4.938 4.527 -0.000 0.000 0.332 219 F C 0.870 176.675 175.800 0.008 0.000 1.096 219 F CA -0.346 57.659 58.000 0.008 0.000 1.105 219 F CB 0.604 39.608 39.000 0.006 0.000 1.189 219 F HN 0.018 nan 8.300 nan 0.000 0.515 220 I N 4.686 125.386 120.570 0.217 0.000 2.390 220 I HA 0.206 4.376 4.170 0.000 0.000 0.283 220 I C -1.046 175.125 176.117 0.090 0.000 1.016 220 I CA -0.869 60.502 61.300 0.120 0.000 1.151 220 I CB 1.445 39.496 38.000 0.086 0.000 1.293 220 I HN 0.274 nan 8.210 nan 0.000 0.458 221 L N 8.362 129.626 121.223 0.067 0.000 2.315 221 L HA 0.367 4.707 4.340 0.000 0.000 0.283 221 L C -0.633 176.251 176.870 0.023 0.000 1.089 221 L CA 0.234 55.096 54.840 0.036 0.000 0.833 221 L CB 0.471 42.547 42.059 0.028 0.000 1.170 221 L HN 0.475 nan 8.230 nan 0.000 0.442 222 L N 6.853 128.083 121.223 0.010 0.000 2.417 222 L HA 0.550 4.890 4.340 0.000 0.000 0.258 222 L C 0.169 177.035 176.870 -0.007 0.000 1.088 222 L CA -0.389 54.448 54.840 -0.005 0.000 0.975 222 L CB 0.611 42.661 42.059 -0.015 0.000 1.341 222 L HN 0.785 nan 8.230 nan 0.000 0.431 223 A N 0.935 123.754 122.820 -0.002 0.000 2.260 223 A HA 0.277 4.597 4.320 0.000 0.000 0.308 223 A C -0.025 177.557 177.584 -0.002 0.000 1.254 223 A CA -0.446 51.591 52.037 -0.001 0.000 0.874 223 A CB 0.464 19.468 19.000 0.007 0.000 1.153 223 A HN 0.610 nan 8.150 nan 0.000 0.527 224 D N 2.414 122.810 120.400 -0.006 0.000 2.845 224 D HA 0.325 4.965 4.640 0.000 0.000 0.235 224 D C 0.111 176.413 176.300 0.002 0.000 1.158 224 D CA 0.215 54.211 54.000 -0.006 0.000 0.990 224 D CB -0.598 40.194 40.800 -0.013 0.000 1.094 224 D HN 0.648 nan 8.370 nan 0.000 0.486 225 K N -1.035 119.370 120.400 0.010 0.000 2.809 225 K HA 0.276 4.596 4.320 0.000 0.000 0.293 225 K C -1.226 175.388 176.600 0.022 0.000 1.061 225 K CA -1.167 55.129 56.287 0.015 0.000 0.837 225 K CB 0.667 33.175 32.500 0.012 0.000 1.524 225 K HN -0.188 nan 8.250 nan 0.000 0.370 226 K N 0.899 121.315 120.400 0.026 0.000 2.144 226 K HA 0.438 4.758 4.320 0.000 0.000 0.270 226 K C -0.549 176.069 176.600 0.029 0.000 1.005 226 K CA -0.522 55.783 56.287 0.031 0.000 0.932 226 K CB 0.827 33.347 32.500 0.033 0.000 1.021 226 K HN 0.370 nan 8.250 nan 0.000 0.462 227 I N 2.022 122.613 120.570 0.034 0.000 2.382 227 I HA 0.080 4.250 4.170 0.000 0.000 0.285 227 I C 0.324 176.463 176.117 0.037 0.000 1.007 227 I CA -0.076 61.244 61.300 0.033 0.000 1.142 227 I CB 1.797 39.819 38.000 0.036 0.000 1.289 227 I HN 0.647 nan 8.210 nan 0.000 0.453 228 S N 3.298 119.017 115.700 0.031 0.000 2.566 228 S HA 0.196 4.666 4.470 0.000 0.000 0.234 228 S C 0.665 175.281 174.600 0.027 0.000 1.075 228 S CA -0.054 58.164 58.200 0.030 0.000 0.926 228 S CB 0.242 63.458 63.200 0.026 0.000 0.811 228 S HN 0.579 nan 8.310 nan 0.000 0.518 229 N N 1.986 120.700 118.700 0.023 0.000 2.434 229 N HA 0.288 5.028 4.740 0.000 0.000 0.272 229 N C 0.522 176.044 175.510 0.020 0.000 1.040 229 N CA -0.088 52.973 53.050 0.019 0.000 0.956 229 N CB 1.666 40.162 38.487 0.014 0.000 1.108 229 N HN 0.182 nan 8.380 nan 0.000 0.481 230 I N 2.920 123.502 120.570 0.020 0.000 2.493 230 I HA -0.216 3.954 4.170 0.000 0.000 0.254 230 I C 1.942 178.069 176.117 0.016 0.000 1.160 230 I CA 0.994 62.306 61.300 0.021 0.000 1.445 230 I CB 0.214 38.227 38.000 0.020 0.000 1.086 230 I HN 0.424 nan 8.210 nan 0.000 0.433 231 R N 0.922 121.429 120.500 0.012 0.000 2.134 231 R HA -0.262 4.078 4.340 0.000 0.000 0.248 231 R C 2.007 178.311 176.300 0.007 0.000 1.143 231 R CA 2.337 58.442 56.100 0.008 0.000 0.957 231 R CB -0.622 29.682 30.300 0.006 0.000 0.867 231 R HN 0.564 nan 8.270 nan 0.000 0.441 232 E N -0.096 120.109 120.200 0.008 0.000 2.160 232 E HA -0.186 4.164 4.350 0.000 0.000 0.195 232 E C 1.993 178.596 176.600 0.005 0.000 0.991 232 E CA 1.136 57.539 56.400 0.006 0.000 0.810 232 E CB -0.027 29.678 29.700 0.009 0.000 0.742 232 E HN 0.282 nan 8.360 nan 0.000 0.466 233 M N 0.194 119.800 119.600 0.010 0.000 2.334 233 M HA -0.004 4.476 4.480 0.000 0.000 0.266 233 M C 2.327 178.631 176.300 0.006 0.000 1.082 233 M CA 0.868 56.174 55.300 0.011 0.000 1.141 233 M CB -0.773 31.840 32.600 0.022 0.000 1.380 233 M HN 0.136 nan 8.290 nan 0.000 0.440 234 L N 0.776 122.003 121.223 0.007 0.000 2.058 234 L HA -0.272 4.068 4.340 0.000 0.000 0.226 234 L C -0.172 176.696 176.870 -0.003 0.000 1.089 234 L CA 2.060 56.903 54.840 0.004 0.000 0.799 234 L CB -2.677 39.384 42.059 0.003 0.000 0.900 234 L HN 0.204 nan 8.230 nan 0.000 0.442 235 P HA -0.121 nan 4.420 nan 0.000 0.215 235 P C 1.861 179.146 177.300 -0.026 0.000 1.157 235 P CA 1.568 64.658 63.100 -0.016 0.000 0.863 235 P CB 0.007 31.697 31.700 -0.016 0.000 0.787 236 V N 0.334 120.232 119.914 -0.027 0.000 2.453 236 V HA -0.168 3.952 4.120 0.000 0.000 0.247 236 V C 2.884 178.957 176.094 -0.035 0.000 1.048 236 V CA 1.271 63.545 62.300 -0.043 0.000 1.049 236 V CB -1.241 30.559 31.823 -0.038 0.000 0.672 236 V HN -0.018 nan 8.190 nan 0.000 0.457 237 L N -0.137 121.080 121.223 -0.009 0.000 2.079 237 L HA -0.206 4.134 4.340 0.000 0.000 0.210 237 L C 2.563 179.437 176.870 0.006 0.000 1.081 237 L CA 1.734 56.579 54.840 0.008 0.000 0.752 237 L CB -0.586 41.485 42.059 0.019 0.000 0.896 237 L HN 0.416 nan 8.230 nan 0.000 0.433 238 E N 0.036 120.233 120.200 -0.004 0.000 2.107 238 E HA -0.129 4.221 4.350 0.000 0.000 0.191 238 E C 2.322 178.912 176.600 -0.015 0.000 0.982 238 E CA 0.911 57.308 56.400 -0.004 0.000 0.809 238 E CB -0.124 29.572 29.700 -0.006 0.000 0.756 238 E HN 0.474 nan 8.360 nan 0.000 0.459 239 A N 1.008 123.804 122.820 -0.041 0.000 1.972 239 A HA -0.117 4.203 4.320 0.000 0.000 0.219 239 A C 2.363 179.896 177.584 -0.085 0.000 1.169 239 A CA 1.019 53.013 52.037 -0.073 0.000 0.635 239 A CB -0.297 18.636 19.000 -0.112 0.000 0.810 239 A HN 0.116 nan 8.150 nan 0.000 0.446 240 V N -0.662 119.216 119.914 -0.060 0.000 3.052 240 V HA -0.039 4.081 4.120 0.000 0.000 0.254 240 V C 2.842 178.985 176.094 0.082 0.000 1.100 240 V CA 1.102 63.410 62.300 0.013 0.000 1.112 240 V CB -0.784 31.076 31.823 0.061 0.000 0.738 240 V HN 0.574 nan 8.190 nan 0.000 0.469 241 A N 0.089 122.935 122.820 0.043 0.000 1.940 241 A HA -0.157 4.163 4.320 0.000 0.000 0.219 241 A C 1.567 179.183 177.584 0.053 0.000 1.176 241 A CA 1.320 53.385 52.037 0.046 0.000 0.631 241 A CB -0.207 18.809 19.000 0.027 0.000 0.814 241 A HN 0.541 nan 8.150 nan 0.000 0.446 242 K N -2.965 117.462 120.400 0.045 0.000 2.155 242 K HA 0.473 4.793 4.320 0.000 0.000 0.237 242 K C 1.048 177.706 176.600 0.096 0.000 1.040 242 K CA 0.139 56.456 56.287 0.050 0.000 0.912 242 K CB 0.243 32.760 32.500 0.028 0.000 1.137 242 K HN 0.684 nan 8.250 nan 0.000 0.498 243 A N -0.012 122.865 122.820 0.096 0.000 3.721 243 A HA -0.215 4.105 4.320 0.000 0.000 0.270 243 A C 1.127 178.785 177.584 0.124 0.000 1.036 243 A CA 1.501 53.623 52.037 0.143 0.000 1.102 243 A CB -2.486 16.680 19.000 0.277 0.000 1.100 243 A HN 1.363 nan 8.150 nan 0.000 0.887 244 G N -0.984 107.876 108.800 0.100 0.000 2.395 244 G HA2 -0.264 3.696 3.960 0.000 0.000 0.300 244 G HA3 -0.264 3.696 3.960 0.000 0.000 0.300 244 G C -0.070 174.864 174.900 0.058 0.000 0.998 244 G CA 1.489 46.630 45.100 0.069 0.000 1.046 244 G HN 1.160 nan 8.290 nan 0.000 0.513 245 K N 0.505 120.966 120.400 0.101 0.000 2.316 245 K HA 0.512 4.832 4.320 0.000 0.000 0.251 245 K C -2.271 174.374 176.600 0.076 0.000 0.934 245 K CA -2.068 54.229 56.287 0.016 0.000 0.802 245 K CB 2.864 35.245 32.500 -0.198 0.000 1.171 245 K HN 0.064 nan 8.250 nan 0.000 0.426 246 P HA 0.123 nan 4.420 nan 0.000 0.274 246 P C -1.152 176.200 177.300 0.087 0.000 1.246 246 P CA -0.568 62.562 63.100 0.050 0.000 0.795 246 P CB 0.748 32.458 31.700 0.017 0.000 1.006 247 L N 1.997 123.277 121.223 0.095 0.000 2.362 247 L HA 0.525 4.865 4.340 0.000 0.000 0.275 247 L C -1.291 175.609 176.870 0.049 0.000 0.998 247 L CA -0.983 53.924 54.840 0.112 0.000 0.820 247 L CB 1.536 43.668 42.059 0.121 0.000 1.270 247 L HN 0.170 nan 8.230 nan 0.000 0.415 248 L N 6.196 127.449 121.223 0.051 0.000 2.280 248 L HA 0.585 4.925 4.340 0.000 0.000 0.287 248 L C -1.121 175.762 176.870 0.022 0.000 1.023 248 L CA -0.199 54.649 54.840 0.013 0.000 0.819 248 L CB 1.062 43.138 42.059 0.029 0.000 1.212 248 L HN 0.426 nan 8.230 nan 0.000 0.420 249 I N 7.285 127.848 120.570 -0.012 0.000 2.297 249 I HA 0.250 4.420 4.170 0.000 0.000 0.291 249 I C 0.050 176.180 176.117 0.023 0.000 1.033 249 I CA -0.054 61.250 61.300 0.006 0.000 1.253 249 I CB 0.828 38.826 38.000 -0.004 0.000 1.396 249 I HN 0.580 nan 8.210 nan 0.000 0.476 250 I N 6.203 126.795 120.570 0.038 0.000 2.523 250 I HA 0.387 4.557 4.170 0.000 0.000 0.281 250 I C 0.577 176.708 176.117 0.022 0.000 1.126 250 I CA -0.167 61.163 61.300 0.050 0.000 1.187 250 I CB 0.643 38.667 38.000 0.041 0.000 1.478 250 I HN 0.593 nan 8.210 nan 0.000 0.522 251 A N 3.115 125.953 122.820 0.031 0.000 2.284 251 A HA 0.392 4.712 4.320 0.000 0.000 0.317 251 A C 1.186 178.789 177.584 0.032 0.000 1.120 251 A CA -0.470 51.582 52.037 0.025 0.000 0.900 251 A CB 0.959 19.976 19.000 0.029 0.000 1.319 251 A HN 0.631 nan 8.150 nan 0.000 0.494 252 E N -0.861 119.357 120.200 0.029 0.000 2.204 252 E HA -0.121 4.229 4.350 0.000 0.000 0.195 252 E C -0.519 176.111 176.600 0.051 0.000 0.990 252 E CA 1.495 57.918 56.400 0.039 0.000 0.821 252 E CB 0.108 29.829 29.700 0.035 0.000 0.750 252 E HN 0.647 nan 8.360 nan 0.000 0.477 253 D N -2.240 118.190 120.400 0.050 0.000 2.898 253 D HA 0.033 4.673 4.640 0.000 0.000 0.254 253 D C -1.970 174.365 176.300 0.058 0.000 1.107 253 D CA -0.452 53.583 54.000 0.058 0.000 0.729 253 D CB 1.234 42.067 40.800 0.056 0.000 1.734 253 D HN -0.133 nan 8.370 nan 0.000 0.452 254 V N 3.183 123.140 119.914 0.072 0.000 2.304 254 V HA 0.393 4.513 4.120 0.000 0.000 0.278 254 V C 0.239 176.384 176.094 0.084 0.000 1.018 254 V CA -0.572 61.775 62.300 0.078 0.000 0.814 254 V CB 1.057 32.939 31.823 0.097 0.000 1.021 254 V HN 0.443 nan 8.190 nan 0.000 0.440 255 E N 2.667 122.907 120.200 0.067 0.000 2.345 255 E HA 0.358 4.708 4.350 0.000 0.000 0.259 255 E C 1.465 178.101 176.600 0.060 0.000 1.117 255 E CA 0.178 56.614 56.400 0.060 0.000 0.913 255 E CB 0.988 30.716 29.700 0.046 0.000 1.057 255 E HN 0.658 nan 8.360 nan 0.000 0.432 256 G N 1.619 110.451 108.800 0.053 0.000 2.864 256 G HA2 -0.444 3.516 3.960 0.000 0.000 0.250 256 G HA3 -0.444 3.516 3.960 0.000 0.000 0.250 256 G C 1.296 176.220 174.900 0.039 0.000 1.154 256 G CA 1.441 46.568 45.100 0.045 0.000 0.755 256 G HN 0.662 nan 8.290 nan 0.000 0.697 257 E N 1.064 121.282 120.200 0.031 0.000 2.045 257 E HA -0.262 4.088 4.350 0.000 0.000 0.212 257 E C 2.970 179.589 176.600 0.033 0.000 1.039 257 E CA 2.099 58.514 56.400 0.026 0.000 0.860 257 E CB -0.916 28.797 29.700 0.022 0.000 0.776 257 E HN 0.402 nan 8.360 nan 0.000 0.467 258 A N 0.995 123.840 122.820 0.042 0.000 1.883 258 A HA -0.192 4.128 4.320 0.000 0.000 0.217 258 A C 2.376 180.005 177.584 0.076 0.000 1.186 258 A CA 1.823 53.892 52.037 0.052 0.000 0.624 258 A CB -0.875 18.157 19.000 0.053 0.000 0.822 258 A HN 0.362 nan 8.150 nan 0.000 0.444 259 L N -0.143 121.136 121.223 0.092 0.000 2.012 259 L HA -0.116 4.224 4.340 0.000 0.000 0.210 259 L C 2.726 179.651 176.870 0.091 0.000 1.073 259 L CA 2.358 57.281 54.840 0.138 0.000 0.748 259 L CB -0.886 41.260 42.059 0.146 0.000 0.891 259 L HN 0.369 nan 8.230 nan 0.000 0.431 260 A N -1.613 121.232 122.820 0.043 0.000 1.917 260 A HA -0.260 4.060 4.320 0.000 0.000 0.219 260 A C 2.269 179.841 177.584 -0.021 0.000 1.182 260 A CA 2.559 54.592 52.037 -0.007 0.000 0.633 260 A CB -1.309 17.686 19.000 -0.008 0.000 0.819 260 A HN 0.555 nan 8.150 nan 0.000 0.448 261 T N 0.495 115.055 114.554 0.010 0.000 2.708 261 T HA -0.080 4.270 4.350 0.000 0.000 0.266 261 T C 1.819 176.533 174.700 0.023 0.000 1.037 261 T CA 1.459 63.564 62.100 0.008 0.000 1.146 261 T CB -0.423 68.458 68.868 0.022 0.000 0.865 261 T HN 0.387 nan 8.240 nan 0.000 0.435 262 L N 0.890 122.158 121.223 0.074 0.000 2.042 262 L HA -0.102 4.238 4.340 0.000 0.000 0.210 262 L C 2.656 179.584 176.870 0.097 0.000 1.076 262 L CA 0.934 55.860 54.840 0.143 0.000 0.749 262 L CB -0.814 41.407 42.059 0.270 0.000 0.893 262 L HN 0.157 nan 8.230 nan 0.000 0.432 263 V N -0.881 119.009 119.914 -0.039 0.000 2.427 263 V HA -0.205 3.915 4.120 0.000 0.000 0.248 263 V C 2.348 178.306 176.094 -0.227 0.000 1.051 263 V CA 1.334 63.471 62.300 -0.270 0.000 1.048 263 V CB -0.160 31.445 31.823 -0.365 0.000 0.666 263 V HN 0.208 nan 8.190 nan 0.000 0.456 264 V N 0.460 120.285 119.914 -0.150 0.000 2.346 264 V HA -0.200 3.920 4.120 0.000 0.000 0.244 264 V C 2.062 178.112 176.094 -0.073 0.000 1.037 264 V CA 2.181 64.403 62.300 -0.129 0.000 1.029 264 V CB -0.909 30.857 31.823 -0.096 0.000 0.663 264 V HN 0.600 nan 8.190 nan 0.000 0.454 265 N N 0.768 119.449 118.700 -0.031 0.000 2.058 265 N HA -0.168 4.572 4.740 0.000 0.000 0.191 265 N C 1.869 177.385 175.510 0.010 0.000 1.037 265 N CA 1.864 54.912 53.050 -0.003 0.000 0.848 265 N CB -0.278 38.222 38.487 0.021 0.000 1.021 265 N HN 0.629 nan 8.380 nan 0.000 0.422 266 T N -1.128 113.447 114.554 0.035 0.000 3.098 266 T HA -0.040 4.310 4.350 0.000 0.000 0.266 266 T C 1.617 176.327 174.700 0.017 0.000 1.145 266 T CA 0.590 62.726 62.100 0.061 0.000 1.092 266 T CB -0.032 68.928 68.868 0.153 0.000 0.908 266 T HN 0.047 nan 8.240 nan 0.000 0.526 267 M N 0.778 120.358 119.600 -0.035 0.000 2.447 267 M HA 0.304 4.784 4.480 0.000 0.000 0.264 267 M C 1.713 177.990 176.300 -0.039 0.000 1.095 267 M CA 0.924 56.187 55.300 -0.063 0.000 1.125 267 M CB 0.015 32.533 32.600 -0.137 0.000 1.389 267 M HN 0.060 nan 8.290 nan 0.000 0.459 268 R N -0.876 119.608 120.500 -0.027 0.000 2.552 268 R HA 0.391 4.731 4.340 0.000 0.000 0.314 268 R C 1.010 177.307 176.300 -0.005 0.000 1.041 268 R CA 0.480 56.569 56.100 -0.019 0.000 1.076 268 R CB -0.095 30.192 30.300 -0.021 0.000 1.290 268 R HN 0.512 nan 8.270 nan 0.000 0.563 269 G N 1.663 110.466 108.800 0.005 0.000 2.196 269 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 269 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 269 G C 0.388 175.300 174.900 0.019 0.000 0.975 269 G CA 0.075 45.183 45.100 0.014 0.000 0.648 269 G HN 0.378 nan 8.290 nan 0.000 0.538 270 I N 1.742 122.322 120.570 0.016 0.000 2.472 270 I HA 0.323 4.493 4.170 0.000 0.000 0.305 270 I C 0.813 176.950 176.117 0.034 0.000 1.196 270 I CA -0.101 61.211 61.300 0.020 0.000 1.613 270 I CB -0.315 37.693 38.000 0.013 0.000 1.501 270 I HN 0.148 nan 8.210 nan 0.000 0.754 271 V N 4.095 124.033 119.914 0.040 0.000 3.511 271 V HA -0.228 3.892 4.120 0.000 0.000 0.502 271 V C -0.060 176.074 176.094 0.067 0.000 0.682 271 V CA 0.234 62.566 62.300 0.053 0.000 2.051 271 V CB -0.885 30.971 31.823 0.055 0.000 2.482 271 V HN 0.713 nan 8.190 nan 0.000 0.508 272 K N 4.204 124.646 120.400 0.069 0.000 2.267 272 K HA 0.725 5.045 4.320 0.000 0.000 0.282 272 K C -0.508 176.144 176.600 0.088 0.000 1.078 272 K CA -0.243 56.093 56.287 0.082 0.000 0.903 272 K CB 1.594 34.132 32.500 0.064 0.000 1.111 272 K HN 0.564 nan 8.250 nan 0.000 0.475 273 V N 1.487 121.472 119.914 0.117 0.000 2.760 273 V HA 0.808 4.928 4.120 0.000 0.000 0.309 273 V C -0.903 175.199 176.094 0.014 0.000 1.077 273 V CA -1.107 61.239 62.300 0.077 0.000 0.910 273 V CB 2.045 33.922 31.823 0.089 0.000 1.008 273 V HN 0.761 nan 8.190 nan 0.000 0.424 274 A N 2.987 125.677 122.820 -0.216 0.000 2.414 274 A HA 1.016 5.336 4.320 0.000 0.000 0.306 274 A C -0.466 176.774 177.584 -0.575 0.000 1.054 274 A CA -0.254 51.333 52.037 -0.750 0.000 0.724 274 A CB 1.875 20.609 19.000 -0.443 0.000 1.267 274 A HN 1.563 nan 8.150 nan 0.000 0.418 275 A N 0.951 123.296 122.820 -0.792 0.000 2.365 275 A HA 0.847 5.167 4.320 0.000 0.000 0.318 275 A C -0.401 177.100 177.584 -0.138 0.000 1.091 275 A CA -0.126 51.744 52.037 -0.278 0.000 0.763 275 A CB 1.300 20.237 19.000 -0.106 0.000 1.248 275 A HN 2.300 nan 8.150 nan 0.000 0.442 276 V N -0.660 119.244 119.914 -0.016 0.000 2.971 276 V HA 0.610 4.730 4.120 0.000 0.000 0.309 276 V C -0.558 175.600 176.094 0.105 0.000 1.130 276 V CA -1.234 61.097 62.300 0.052 0.000 0.964 276 V CB 1.479 33.335 31.823 0.056 0.000 1.029 276 V HN 0.881 nan 8.190 nan 0.000 0.427 277 K N 2.051 122.519 120.400 0.114 0.000 2.319 277 K HA 0.641 4.961 4.320 0.000 0.000 0.265 277 K C 0.438 177.135 176.600 0.162 0.000 1.000 277 K CA 0.338 56.695 56.287 0.116 0.000 0.943 277 K CB 1.080 33.638 32.500 0.098 0.000 0.950 277 K HN 1.134 nan 8.250 nan 0.000 0.485 278 A N 3.677 126.550 122.820 0.088 0.000 2.407 278 A HA 0.251 4.571 4.320 0.000 0.000 0.248 278 A C -2.059 175.547 177.584 0.037 0.000 1.082 278 A CA -1.289 50.754 52.037 0.010 0.000 0.785 278 A CB -0.277 18.707 19.000 -0.028 0.000 1.020 278 A HN 0.472 nan 8.150 nan 0.000 0.489 279 P HA 0.332 nan 4.420 nan 0.000 0.269 279 P C 0.708 178.040 177.300 0.054 0.000 1.209 279 P CA 1.465 64.589 63.100 0.040 0.000 0.776 279 P CB 0.486 32.120 31.700 -0.109 0.000 0.876 280 G N 1.980 110.860 108.800 0.134 0.000 2.752 280 G HA2 -0.057 3.903 3.960 0.000 0.000 0.234 280 G HA3 -0.057 3.903 3.960 0.000 0.000 0.234 280 G C -0.778 174.299 174.900 0.296 0.000 1.367 280 G CA 0.082 45.305 45.100 0.204 0.000 0.879 280 G HN 0.767 nan 8.290 nan 0.000 0.563 281 F N -2.473 117.489 119.950 0.021 0.000 2.685 281 F HA 0.828 5.355 4.527 0.000 0.000 0.315 281 F C 0.957 176.770 175.800 0.022 0.000 1.126 281 F CA 0.197 58.210 58.000 0.021 0.000 0.950 281 F CB 0.942 39.960 39.000 0.030 0.000 1.360 281 F HN 2.495 nan 8.300 nan 0.000 0.469 282 G N 1.368 110.105 108.800 -0.106 0.000 2.550 282 G HA2 -0.284 3.676 3.960 0.000 0.000 0.277 282 G HA3 -0.284 3.676 3.960 0.000 0.000 0.277 282 G C 0.317 175.120 174.900 -0.162 0.000 1.190 282 G CA 0.574 45.550 45.100 -0.207 0.000 0.971 282 G HN 0.862 nan 8.290 nan 0.000 0.559 283 D N 1.116 121.406 120.400 -0.183 0.000 2.077 283 D HA -0.104 4.536 4.640 0.000 0.000 0.196 283 D C 2.530 178.758 176.300 -0.121 0.000 0.986 283 D CA 1.746 55.674 54.000 -0.120 0.000 0.829 283 D CB -0.387 40.352 40.800 -0.102 0.000 0.983 283 D HN 0.727 nan 8.370 nan 0.000 0.453 284 R N 1.531 121.937 120.500 -0.156 0.000 2.185 284 R HA -0.176 4.164 4.340 0.000 0.000 0.247 284 R C 2.225 178.464 176.300 -0.102 0.000 1.159 284 R CA 1.393 57.416 56.100 -0.129 0.000 0.988 284 R CB -0.550 29.660 30.300 -0.150 0.000 0.871 284 R HN 0.116 nan 8.270 nan 0.000 0.458 285 R N 1.557 121.997 120.500 -0.100 0.000 2.094 285 R HA -0.175 4.165 4.340 0.000 0.000 0.239 285 R C 1.771 178.033 176.300 -0.063 0.000 1.137 285 R CA 2.313 58.378 56.100 -0.057 0.000 0.943 285 R CB -0.142 30.146 30.300 -0.020 0.000 0.850 285 R HN 0.344 nan 8.270 nan 0.000 0.433 286 K N -0.023 120.342 120.400 -0.058 0.000 2.032 286 K HA -0.112 4.208 4.320 0.000 0.000 0.209 286 K C 2.198 178.762 176.600 -0.060 0.000 1.048 286 K CA 1.492 57.747 56.287 -0.053 0.000 0.927 286 K CB -0.239 32.235 32.500 -0.043 0.000 0.712 286 K HN 0.284 nan 8.250 nan 0.000 0.441 287 A N 1.381 124.162 122.820 -0.064 0.000 1.908 287 A HA -0.178 4.142 4.320 0.000 0.000 0.218 287 A C 2.155 179.695 177.584 -0.072 0.000 1.181 287 A CA 1.661 53.660 52.037 -0.063 0.000 0.627 287 A CB -0.486 18.475 19.000 -0.065 0.000 0.818 287 A HN 0.202 nan 8.150 nan 0.000 0.445 288 M N -1.102 118.447 119.600 -0.086 0.000 2.200 288 M HA 0.021 4.501 4.480 0.000 0.000 0.265 288 M C 2.186 178.404 176.300 -0.138 0.000 1.066 288 M CA 1.062 56.297 55.300 -0.108 0.000 1.127 288 M CB -0.324 32.207 32.600 -0.116 0.000 1.379 288 M HN 0.438 nan 8.290 nan 0.000 0.420 289 L N 0.307 121.454 121.223 -0.128 0.000 2.191 289 L HA -0.253 4.087 4.340 0.000 0.000 0.212 289 L C 2.515 179.326 176.870 -0.099 0.000 1.103 289 L CA 1.300 56.061 54.840 -0.133 0.000 0.769 289 L CB -0.172 41.831 42.059 -0.094 0.000 0.908 289 L HN 0.338 nan 8.230 nan 0.000 0.438 290 Q N -0.067 119.686 119.800 -0.078 0.000 2.137 290 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 290 Q C 1.709 177.675 176.000 -0.057 0.000 0.960 290 Q CA 1.667 57.436 55.803 -0.057 0.000 0.847 290 Q CB -0.084 28.625 28.738 -0.047 0.000 0.915 290 Q HN 0.427 nan 8.270 nan 0.000 0.448 291 D N 0.032 120.392 120.400 -0.067 0.000 2.149 291 D HA -0.162 4.478 4.640 0.000 0.000 0.198 291 D C 1.826 178.092 176.300 -0.057 0.000 0.990 291 D CA 1.370 55.336 54.000 -0.058 0.000 0.839 291 D CB -0.047 40.715 40.800 -0.064 0.000 0.948 291 D HN 0.391 nan 8.370 nan 0.000 0.460 292 I N 1.251 121.769 120.570 -0.087 0.000 2.252 292 I HA -0.232 3.938 4.170 0.000 0.000 0.245 292 I C 2.618 178.712 176.117 -0.038 0.000 1.102 292 I CA 0.830 62.084 61.300 -0.077 0.000 1.385 292 I CB -0.270 37.645 38.000 -0.142 0.000 1.064 292 I HN -0.088 nan 8.210 nan 0.000 0.414 293 A N 0.762 123.559 122.820 -0.040 0.000 1.858 293 A HA -0.213 4.107 4.320 0.000 0.000 0.216 293 A C 2.387 179.965 177.584 -0.010 0.000 1.190 293 A CA 2.544 54.569 52.037 -0.019 0.000 0.617 293 A CB -1.215 17.772 19.000 -0.023 0.000 0.827 293 A HN 0.377 nan 8.150 nan 0.000 0.443 294 T N 0.299 114.843 114.554 -0.017 0.000 2.803 294 T HA -0.120 4.230 4.350 0.000 0.000 0.269 294 T C 1.762 176.459 174.700 -0.005 0.000 1.052 294 T CA 1.309 63.403 62.100 -0.011 0.000 1.136 294 T CB -0.222 68.636 68.868 -0.016 0.000 0.864 294 T HN 0.289 nan 8.240 nan 0.000 0.467 295 L N 1.712 122.932 121.223 -0.005 0.000 2.095 295 L HA 0.020 4.360 4.340 0.000 0.000 0.204 295 L C 2.418 179.295 176.870 0.011 0.000 1.080 295 L CA 2.114 56.956 54.840 0.003 0.000 0.759 295 L CB -1.269 40.793 42.059 0.005 0.000 0.914 295 L HN 0.407 nan 8.230 nan 0.000 0.439 296 T N -3.614 110.948 114.554 0.014 0.000 3.107 296 T HA 0.207 4.557 4.350 0.000 0.000 0.249 296 T C 1.273 175.991 174.700 0.031 0.000 1.096 296 T CA 0.396 62.511 62.100 0.025 0.000 1.012 296 T CB -0.207 68.682 68.868 0.034 0.000 0.977 296 T HN 0.545 nan 8.240 nan 0.000 0.527 297 G N 0.541 109.354 108.800 0.021 0.000 2.221 297 G HA2 -0.016 3.944 3.960 0.000 0.000 0.265 297 G HA3 -0.016 3.944 3.960 0.000 0.000 0.265 297 G C 0.381 175.299 174.900 0.030 0.000 1.041 297 G CA -0.098 45.016 45.100 0.023 0.000 0.807 297 G HN 1.021 nan 8.290 nan 0.000 0.502 298 G N -1.731 107.083 108.800 0.024 0.000 2.671 298 G HA2 0.776 4.736 3.960 0.000 0.000 0.275 298 G HA3 0.776 4.736 3.960 0.000 0.000 0.275 298 G C -0.425 174.480 174.900 0.007 0.000 1.368 298 G CA 0.216 45.331 45.100 0.024 0.000 1.044 298 G HN 0.726 nan 8.290 nan 0.000 0.543 299 T N 0.130 114.685 114.554 0.002 0.000 2.937 299 T HA 0.379 4.729 4.350 0.000 0.000 0.297 299 T C -0.202 174.492 174.700 -0.010 0.000 0.991 299 T CA -0.290 61.806 62.100 -0.006 0.000 0.990 299 T CB 1.616 70.480 68.868 -0.008 0.000 0.991 299 T HN 0.371 nan 8.240 nan 0.000 0.440 300 V N 4.728 124.633 119.914 -0.015 0.000 2.540 300 V HA 0.159 4.279 4.120 0.000 0.000 0.297 300 V C 0.489 176.574 176.094 -0.014 0.000 1.024 300 V CA 0.084 62.374 62.300 -0.017 0.000 1.105 300 V CB 0.037 31.846 31.823 -0.023 0.000 0.938 300 V HN 0.774 nan 8.190 nan 0.000 0.482 301 I N 5.528 126.091 120.570 -0.012 0.000 2.316 301 I HA 0.227 4.397 4.170 0.000 0.000 0.286 301 I C 0.474 176.586 176.117 -0.008 0.000 1.107 301 I CA 0.112 61.406 61.300 -0.010 0.000 1.219 301 I CB 0.520 38.515 38.000 -0.009 0.000 1.455 301 I HN 0.725 nan 8.210 nan 0.000 0.498 302 S N 2.640 118.334 115.700 -0.009 0.000 2.525 302 S HA 0.375 4.845 4.470 0.000 0.000 0.290 302 S C 0.628 175.225 174.600 -0.006 0.000 1.152 302 S CA -0.820 57.376 58.200 -0.008 0.000 1.072 302 S CB 2.042 65.235 63.200 -0.011 0.000 1.027 302 S HN 0.533 nan 8.310 nan 0.000 0.500 303 E N 1.197 121.396 120.200 -0.003 0.000 2.347 303 E HA -0.106 4.244 4.350 0.000 0.000 0.196 303 E C 1.297 177.896 176.600 -0.003 0.000 1.008 303 E CA 0.667 57.066 56.400 -0.002 0.000 0.852 303 E CB -0.050 29.650 29.700 0.001 0.000 0.783 303 E HN 0.785 nan 8.360 nan 0.000 0.505 304 E N 0.576 120.774 120.200 -0.004 0.000 2.160 304 E HA -0.150 4.200 4.350 0.000 0.000 0.195 304 E C 1.391 177.987 176.600 -0.006 0.000 0.991 304 E CA 0.798 57.195 56.400 -0.005 0.000 0.810 304 E CB 0.016 29.712 29.700 -0.007 0.000 0.742 304 E HN 0.338 nan 8.360 nan 0.000 0.466 305 I N 0.080 120.646 120.570 -0.007 0.000 3.891 305 I HA 0.158 4.328 4.170 0.000 0.000 0.331 305 I C 0.765 176.878 176.117 -0.006 0.000 1.406 305 I CA -0.141 61.155 61.300 -0.007 0.000 1.139 305 I CB 0.204 38.199 38.000 -0.008 0.000 1.056 305 I HN 0.061 nan 8.210 nan 0.000 0.399 306 G N 2.173 110.970 108.800 -0.005 0.000 2.323 306 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 306 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 306 G C 0.029 174.926 174.900 -0.005 0.000 1.040 306 G CA 0.126 45.224 45.100 -0.004 0.000 0.942 306 G HN 0.371 nan 8.290 nan 0.000 0.506 307 M N -0.290 119.306 119.600 -0.006 0.000 2.423 307 M HA 0.522 5.002 4.480 0.000 0.000 0.335 307 M C 0.245 176.541 176.300 -0.006 0.000 1.177 307 M CA -0.348 54.948 55.300 -0.007 0.000 1.038 307 M CB 1.654 34.249 32.600 -0.008 0.000 1.641 307 M HN 0.237 nan 8.290 nan 0.000 0.455 308 E N 1.768 121.964 120.200 -0.007 0.000 2.212 308 E HA 0.326 4.676 4.350 0.000 0.000 0.268 308 E C 0.182 176.778 176.600 -0.008 0.000 0.902 308 E CA -0.527 55.870 56.400 -0.006 0.000 0.779 308 E CB 2.310 32.007 29.700 -0.005 0.000 1.172 308 E HN 0.663 nan 8.360 nan 0.000 0.409 309 L N 1.552 122.771 121.223 -0.006 0.000 2.201 309 L HA -0.164 4.176 4.340 0.000 0.000 0.212 309 L C 1.621 178.485 176.870 -0.011 0.000 1.105 309 L CA 1.044 55.880 54.840 -0.007 0.000 0.775 309 L CB -0.236 41.822 42.059 -0.002 0.000 0.913 309 L HN 0.534 nan 8.230 nan 0.000 0.440 310 E N 0.683 120.878 120.200 -0.009 0.000 2.077 310 E HA -0.144 4.206 4.350 0.000 0.000 0.193 310 E C 0.954 177.545 176.600 -0.015 0.000 0.989 310 E CA 1.069 57.463 56.400 -0.011 0.000 0.800 310 E CB -0.057 29.638 29.700 -0.007 0.000 0.746 310 E HN 0.305 nan 8.360 nan 0.000 0.452 311 K N 0.548 120.939 120.400 -0.015 0.000 3.165 311 K HA 0.426 4.746 4.320 0.000 0.000 0.259 311 K C -0.800 175.787 176.600 -0.022 0.000 1.282 311 K CA -0.196 56.081 56.287 -0.018 0.000 1.259 311 K CB 0.696 33.188 32.500 -0.014 0.000 1.546 311 K HN -0.022 nan 8.250 nan 0.000 0.384 312 A N 1.200 124.002 122.820 -0.029 0.000 2.353 312 A HA 0.400 4.720 4.320 0.000 0.000 0.299 312 A C 0.043 177.594 177.584 -0.056 0.000 1.089 312 A CA -0.698 51.317 52.037 -0.037 0.000 0.736 312 A CB 0.796 19.776 19.000 -0.033 0.000 1.195 312 A HN 0.300 nan 8.150 nan 0.000 0.447 313 T N -0.052 114.464 114.554 -0.064 0.000 2.936 313 T HA 0.522 4.872 4.350 0.000 0.000 0.282 313 T C 1.062 175.680 174.700 -0.138 0.000 1.003 313 T CA -0.754 61.291 62.100 -0.090 0.000 1.005 313 T CB 0.545 69.371 68.868 -0.070 0.000 1.097 313 T HN 0.387 nan 8.240 nan 0.000 0.532 314 L N -0.002 121.099 121.223 -0.204 0.000 2.551 314 L HA -0.031 4.309 4.340 0.000 0.000 0.230 314 L C 2.668 179.408 176.870 -0.218 0.000 1.163 314 L CA 1.273 55.900 54.840 -0.356 0.000 0.826 314 L CB -0.578 41.203 42.059 -0.463 0.000 0.943 314 L HN 0.859 nan 8.230 nan 0.000 0.452 315 E N 0.062 120.195 120.200 -0.112 0.000 2.230 315 E HA -0.153 4.197 4.350 0.000 0.000 0.192 315 E C 1.310 177.892 176.600 -0.031 0.000 0.987 315 E CA 0.550 56.921 56.400 -0.048 0.000 0.841 315 E CB 0.311 29.991 29.700 -0.033 0.000 0.783 315 E HN 0.466 nan 8.360 nan 0.000 0.481 316 D N 0.307 120.679 120.400 -0.046 0.000 2.194 316 D HA -0.055 4.585 4.640 0.000 0.000 0.204 316 D C 0.325 176.617 176.300 -0.012 0.000 0.964 316 D CA 0.301 54.285 54.000 -0.027 0.000 0.846 316 D CB 0.121 40.902 40.800 -0.032 0.000 0.962 316 D HN 0.130 nan 8.370 nan 0.000 0.490 317 L N 1.165 122.371 121.223 -0.028 0.000 2.485 317 L HA 0.199 4.539 4.340 0.000 0.000 0.275 317 L C 1.470 178.400 176.870 0.101 0.000 1.207 317 L CA 0.326 55.181 54.840 0.024 0.000 0.855 317 L CB 0.379 42.424 42.059 -0.023 0.000 1.114 317 L HN -0.142 nan 8.230 nan 0.000 0.485 318 G N 1.503 110.370 108.800 0.111 0.000 2.557 318 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 318 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 318 G C -0.998 173.997 174.900 0.158 0.000 1.237 318 G CA -0.242 44.922 45.100 0.106 0.000 0.978 318 G HN 0.585 nan 8.290 nan 0.000 0.498 319 Q N -1.901 117.955 119.800 0.093 0.000 2.479 319 Q HA 0.551 4.891 4.340 0.000 0.000 0.276 319 Q C -1.473 174.527 176.000 0.000 0.000 0.989 319 Q CA -0.751 55.076 55.803 0.039 0.000 0.864 319 Q CB 2.069 30.825 28.738 0.031 0.000 1.444 319 Q HN 1.040 nan 8.270 nan 0.000 0.388 320 A N 2.070 124.870 122.820 -0.033 0.000 2.587 320 A HA 0.442 4.762 4.320 0.000 0.000 0.293 320 A C -0.521 177.034 177.584 -0.048 0.000 1.087 320 A CA -0.613 51.410 52.037 -0.024 0.000 0.692 320 A CB 1.641 20.641 19.000 0.000 0.000 1.291 320 A HN 0.819 nan 8.150 nan 0.000 0.407 321 K N -0.402 119.977 120.400 -0.036 0.000 2.209 321 K HA -0.039 4.281 4.320 0.000 0.000 0.204 321 K C 0.717 177.295 176.600 -0.037 0.000 1.048 321 K CA 1.416 57.679 56.287 -0.041 0.000 0.940 321 K CB 0.109 32.593 32.500 -0.027 0.000 0.729 321 K HN 0.557 nan 8.250 nan 0.000 0.451 322 R N -0.182 120.303 120.500 -0.025 0.000 2.644 322 R HA 0.169 4.509 4.340 0.000 0.000 0.257 322 R C -2.069 174.226 176.300 -0.008 0.000 1.082 322 R CA -0.570 55.519 56.100 -0.019 0.000 0.927 322 R CB 1.681 31.973 30.300 -0.014 0.000 1.258 322 R HN -0.058 nan 8.270 nan 0.000 0.459 323 V N 0.547 120.456 119.914 -0.007 0.000 2.760 323 V HA 0.822 4.942 4.120 0.000 0.000 0.309 323 V C -1.203 174.887 176.094 -0.007 0.000 1.077 323 V CA -0.700 61.599 62.300 -0.002 0.000 0.910 323 V CB 1.992 33.820 31.823 0.008 0.000 1.008 323 V HN 0.429 nan 8.190 nan 0.000 0.424 324 V N 5.867 125.770 119.914 -0.017 0.000 2.588 324 V HA 0.660 4.780 4.120 0.000 0.000 0.304 324 V C -0.231 175.840 176.094 -0.038 0.000 1.042 324 V CA -0.438 61.854 62.300 -0.013 0.000 0.877 324 V CB 1.752 33.569 31.823 -0.009 0.000 0.996 324 V HN 1.052 nan 8.190 nan 0.000 0.425 325 I N 1.064 121.632 120.570 -0.003 0.000 2.499 325 I HA 0.674 4.844 4.170 0.000 0.000 0.288 325 I C -0.390 175.760 176.117 0.056 0.000 1.048 325 I CA -0.550 60.736 61.300 -0.024 0.000 1.062 325 I CB 1.976 39.968 38.000 -0.012 0.000 1.238 325 I HN 0.422 nan 8.210 nan 0.000 0.426 326 N N 4.788 123.453 118.700 -0.058 0.000 2.531 326 N HA 0.195 4.935 4.740 0.000 0.000 0.301 326 N C 0.716 175.983 175.510 -0.405 0.000 1.310 326 N CA -0.602 52.416 53.050 -0.053 0.000 0.949 326 N CB 0.625 39.069 38.487 -0.073 0.000 1.111 326 N HN 0.689 nan 8.380 nan 0.000 0.565 327 K N 0.148 120.323 120.400 -0.375 0.000 2.211 327 K HA -0.141 4.179 4.320 0.000 0.000 0.203 327 K C -0.603 175.670 176.600 -0.545 0.000 1.050 327 K CA 1.614 57.505 56.287 -0.660 0.000 0.945 327 K CB -0.017 32.375 32.500 -0.180 0.000 0.732 327 K HN 0.613 nan 8.250 nan 0.000 0.451 328 D N -1.103 119.097 120.400 -0.334 0.000 3.279 328 D HA 0.125 4.765 4.640 0.000 0.000 0.336 328 D C -1.125 175.057 176.300 -0.197 0.000 1.512 328 D CA -0.516 53.343 54.000 -0.234 0.000 0.754 328 D CB 0.726 41.439 40.800 -0.146 0.000 1.278 328 D HN -0.152 nan 8.370 nan 0.000 0.553 329 T N -0.268 114.140 114.554 -0.243 0.000 3.291 329 T HA 0.480 4.830 4.350 0.000 0.000 0.344 329 T C -1.197 173.303 174.700 -0.334 0.000 1.293 329 T CA -0.465 61.480 62.100 -0.260 0.000 1.108 329 T CB 1.978 70.743 68.868 -0.172 0.000 1.231 329 T HN -0.036 nan 8.240 nan 0.000 0.474 330 T N 2.350 116.559 114.554 -0.576 0.000 2.792 330 T HA 0.665 5.015 4.350 0.000 0.000 0.280 330 T C -0.467 173.929 174.700 -0.507 0.000 0.990 330 T CA -0.499 61.225 62.100 -0.626 0.000 0.960 330 T CB 1.631 69.870 68.868 -1.049 0.000 0.939 330 T HN 0.573 nan 8.240 nan 0.000 0.439 331 T N 3.946 118.368 114.554 -0.220 0.000 2.847 331 T HA 0.591 4.941 4.350 0.000 0.000 0.291 331 T C -0.554 174.138 174.700 -0.013 0.000 0.998 331 T CA -0.638 61.409 62.100 -0.089 0.000 0.967 331 T CB 0.065 68.895 68.868 -0.063 0.000 0.954 331 T HN 0.477 nan 8.240 nan 0.000 0.441 332 I N 6.669 127.270 120.570 0.052 0.000 2.297 332 I HA 0.397 4.567 4.170 0.000 0.000 0.291 332 I C -0.040 176.099 176.117 0.037 0.000 1.033 332 I CA -0.640 60.697 61.300 0.062 0.000 1.253 332 I CB 1.022 39.088 38.000 0.110 0.000 1.396 332 I HN 0.533 nan 8.210 nan 0.000 0.476 333 I N 5.906 126.487 120.570 0.018 0.000 2.321 333 I HA 0.192 4.362 4.170 0.000 0.000 0.291 333 I C -0.252 175.868 176.117 0.006 0.000 0.998 333 I CA -0.373 60.933 61.300 0.010 0.000 1.227 333 I CB 0.902 38.903 38.000 0.002 0.000 1.368 333 I HN 0.616 nan 8.210 nan 0.000 0.466 334 D N 4.897 125.301 120.400 0.007 0.000 3.908 334 D HA -0.111 4.529 4.640 0.000 0.000 0.237 334 D C 0.057 176.359 176.300 0.003 0.000 1.091 334 D CA 0.946 54.948 54.000 0.003 0.000 1.147 334 D CB -0.074 40.724 40.800 -0.003 0.000 0.857 334 D HN 0.817 nan 8.370 nan 0.000 0.410 335 G N 1.261 110.066 108.800 0.009 0.000 2.448 335 G HA2 0.442 4.402 3.960 0.000 0.000 0.285 335 G HA3 0.442 4.402 3.960 0.000 0.000 0.285 335 G C 1.333 176.238 174.900 0.008 0.000 1.176 335 G CA -0.396 44.710 45.100 0.010 0.000 0.852 335 G HN 0.400 nan 8.290 nan 0.000 0.530 336 V N 1.805 121.725 119.914 0.010 0.000 2.626 336 V HA -0.004 4.116 4.120 0.000 0.000 0.252 336 V C 2.269 178.371 176.094 0.013 0.000 1.067 336 V CA 1.164 63.471 62.300 0.012 0.000 1.081 336 V CB -1.273 30.563 31.823 0.021 0.000 0.686 336 V HN 0.883 nan 8.190 nan 0.000 0.468 337 G N 1.022 109.830 108.800 0.014 0.000 2.341 337 G HA2 -0.081 3.879 3.960 0.000 0.000 0.231 337 G HA3 -0.081 3.879 3.960 0.000 0.000 0.231 337 G C -0.114 174.790 174.900 0.008 0.000 1.206 337 G CA -0.076 45.030 45.100 0.011 0.000 0.865 337 G HN 0.578 nan 8.290 nan 0.000 0.515 338 E N 1.693 121.897 120.200 0.006 0.000 2.259 338 E HA 0.086 4.436 4.350 0.000 0.000 0.281 338 E C 0.922 177.523 176.600 0.002 0.000 1.027 338 E CA -0.303 56.100 56.400 0.004 0.000 0.838 338 E CB 1.481 31.184 29.700 0.005 0.000 1.066 338 E HN 0.691 nan 8.360 nan 0.000 0.401 339 E N 1.941 122.142 120.200 0.002 0.000 2.284 339 E HA -0.310 4.040 4.350 0.000 0.000 0.200 339 E C 1.689 178.289 176.600 -0.001 0.000 1.008 339 E CA 1.185 57.585 56.400 0.000 0.000 0.829 339 E CB -0.098 29.602 29.700 0.000 0.000 0.744 339 E HN 0.591 nan 8.360 nan 0.000 0.491 340 A N 1.656 124.476 122.820 -0.000 0.000 1.841 340 A HA -0.082 4.238 4.320 0.000 0.000 0.214 340 A C 2.452 180.035 177.584 -0.002 0.000 1.195 340 A CA 1.689 53.726 52.037 -0.001 0.000 0.611 340 A CB -0.765 18.234 19.000 -0.001 0.000 0.835 340 A HN 0.305 nan 8.150 nan 0.000 0.443 341 A N -0.160 122.659 122.820 -0.002 0.000 1.877 341 A HA -0.080 4.240 4.320 0.000 0.000 0.216 341 A C 2.163 179.744 177.584 -0.005 0.000 1.186 341 A CA 1.581 53.616 52.037 -0.004 0.000 0.620 341 A CB -0.677 18.321 19.000 -0.002 0.000 0.822 341 A HN 0.506 nan 8.150 nan 0.000 0.443 342 I N -0.960 119.607 120.570 -0.004 0.000 2.113 342 I HA -0.286 3.884 4.170 0.000 0.000 0.238 342 I C 2.777 178.890 176.117 -0.006 0.000 1.070 342 I CA 1.910 63.207 61.300 -0.005 0.000 1.332 342 I CB -0.410 37.588 38.000 -0.002 0.000 1.044 342 I HN 0.372 nan 8.210 nan 0.000 0.402 343 Q N 1.356 121.154 119.800 -0.005 0.000 2.181 343 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 343 Q C 1.971 177.967 176.000 -0.007 0.000 0.980 343 Q CA 2.001 57.801 55.803 -0.005 0.000 0.862 343 Q CB -0.663 28.072 28.738 -0.004 0.000 0.905 343 Q HN 0.512 nan 8.270 nan 0.000 0.429 344 G N -0.178 108.618 108.800 -0.007 0.000 2.394 344 G HA2 -0.282 3.678 3.960 0.000 0.000 0.214 344 G HA3 -0.282 3.678 3.960 0.000 0.000 0.214 344 G C 1.545 176.438 174.900 -0.010 0.000 1.176 344 G CA 0.690 45.785 45.100 -0.008 0.000 0.786 344 G HN 0.357 nan 8.290 nan 0.000 0.533 345 R N 0.419 120.913 120.500 -0.011 0.000 2.105 345 R HA -0.054 4.286 4.340 0.000 0.000 0.239 345 R C 2.534 178.824 176.300 -0.016 0.000 1.135 345 R CA 1.623 57.714 56.100 -0.015 0.000 0.967 345 R CB -0.907 29.383 30.300 -0.016 0.000 0.861 345 R HN 0.226 nan 8.270 nan 0.000 0.442 346 V N 0.725 120.631 119.914 -0.013 0.000 2.295 346 V HA -0.237 3.883 4.120 0.000 0.000 0.246 346 V C 2.396 178.482 176.094 -0.013 0.000 1.049 346 V CA 1.983 64.275 62.300 -0.013 0.000 1.024 346 V CB -1.086 30.731 31.823 -0.010 0.000 0.648 346 V HN 0.558 nan 8.190 nan 0.000 0.447 347 A N -0.675 122.138 122.820 -0.011 0.000 1.908 347 A HA -0.309 4.011 4.320 0.000 0.000 0.218 347 A C 2.175 179.752 177.584 -0.013 0.000 1.181 347 A CA 2.142 54.173 52.037 -0.011 0.000 0.627 347 A CB -0.508 18.486 19.000 -0.009 0.000 0.818 347 A HN 0.656 nan 8.150 nan 0.000 0.445 348 Q N -0.393 119.398 119.800 -0.014 0.000 1.975 348 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 348 Q C 2.077 178.065 176.000 -0.019 0.000 0.990 348 Q CA 1.851 57.644 55.803 -0.016 0.000 0.845 348 Q CB -0.458 28.269 28.738 -0.017 0.000 0.913 348 Q HN 0.738 nan 8.270 nan 0.000 0.420 349 I N 0.380 120.937 120.570 -0.022 0.000 2.423 349 I HA -0.283 3.887 4.170 0.000 0.000 0.254 349 I C 2.538 178.641 176.117 -0.023 0.000 1.151 349 I CA 1.034 62.319 61.300 -0.026 0.000 1.421 349 I CB -0.312 37.671 38.000 -0.029 0.000 1.079 349 I HN 0.163 nan 8.210 nan 0.000 0.431 350 R N 0.804 121.292 120.500 -0.018 0.000 2.115 350 R HA -0.150 4.190 4.340 0.000 0.000 0.230 350 R C 2.259 178.550 176.300 -0.015 0.000 1.111 350 R CA 1.249 57.339 56.100 -0.016 0.000 0.976 350 R CB 0.006 30.298 30.300 -0.013 0.000 0.870 350 R HN 0.431 nan 8.270 nan 0.000 0.445 351 Q N -0.709 119.082 119.800 -0.015 0.000 2.212 351 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 351 Q C 1.954 177.945 176.000 -0.015 0.000 0.950 351 Q CA 0.692 56.487 55.803 -0.013 0.000 0.863 351 Q CB 0.253 28.984 28.738 -0.012 0.000 0.944 351 Q HN 0.383 nan 8.270 nan 0.000 0.465 352 Q N 0.590 120.379 119.800 -0.019 0.000 2.112 352 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 352 Q C 2.072 178.059 176.000 -0.021 0.000 0.987 352 Q CA 1.261 57.051 55.803 -0.022 0.000 0.858 352 Q CB -0.287 28.434 28.738 -0.028 0.000 0.905 352 Q HN 0.492 nan 8.270 nan 0.000 0.420 353 I N 1.011 121.568 120.570 -0.022 0.000 2.493 353 I HA -0.217 3.953 4.170 0.000 0.000 0.254 353 I C 2.132 178.241 176.117 -0.014 0.000 1.160 353 I CA 0.808 62.096 61.300 -0.020 0.000 1.445 353 I CB -0.249 37.739 38.000 -0.020 0.000 1.086 353 I HN 0.127 nan 8.210 nan 0.000 0.433 354 E N 1.254 121.447 120.200 -0.012 0.000 2.046 354 E HA -0.183 4.167 4.350 0.000 0.000 0.190 354 E C 1.719 178.315 176.600 -0.007 0.000 0.982 354 E CA 1.162 57.557 56.400 -0.008 0.000 0.800 354 E CB -0.287 29.409 29.700 -0.008 0.000 0.756 354 E HN 0.602 nan 8.360 nan 0.000 0.449 355 E N 0.987 121.182 120.200 -0.008 0.000 2.511 355 E HA 0.152 4.502 4.350 0.000 0.000 0.196 355 E C 0.272 176.869 176.600 -0.006 0.000 1.066 355 E CA -0.069 56.327 56.400 -0.007 0.000 0.871 355 E CB 0.183 29.878 29.700 -0.009 0.000 0.863 355 E HN 0.064 nan 8.360 nan 0.000 0.520 356 A N 1.677 124.493 122.820 -0.007 0.000 2.522 356 A HA 0.065 4.385 4.320 0.000 0.000 0.256 356 A C 1.244 178.830 177.584 0.003 0.000 1.086 356 A CA 0.198 52.233 52.037 -0.005 0.000 0.763 356 A CB -0.037 18.958 19.000 -0.009 0.000 1.024 356 A HN 0.232 nan 8.150 nan 0.000 0.502 357 T N -0.669 113.890 114.554 0.008 0.000 3.069 357 T HA 0.356 4.706 4.350 0.000 0.000 0.252 357 T C 0.513 175.227 174.700 0.022 0.000 1.053 357 T CA 0.475 62.583 62.100 0.012 0.000 0.964 357 T CB -0.081 68.793 68.868 0.011 0.000 1.005 357 T HN 0.778 nan 8.240 nan 0.000 0.532 358 S N -0.151 115.568 115.700 0.031 0.000 2.547 358 S HA 0.361 4.831 4.470 0.000 0.000 0.281 358 S C 0.070 174.705 174.600 0.059 0.000 1.118 358 S CA -0.643 57.589 58.200 0.053 0.000 0.947 358 S CB 1.591 64.839 63.200 0.079 0.000 1.053 358 S HN 0.096 nan 8.310 nan 0.000 0.482 359 D N 2.225 122.667 120.400 0.069 0.000 2.123 359 D HA -0.131 4.509 4.640 0.000 0.000 0.196 359 D C 1.322 177.677 176.300 0.092 0.000 0.992 359 D CA 1.536 55.576 54.000 0.066 0.000 0.833 359 D CB -0.244 40.597 40.800 0.068 0.000 0.954 359 D HN 0.719 nan 8.370 nan 0.000 0.455 360 Y N 2.201 122.502 120.300 0.002 0.000 2.081 360 Y HA -0.249 4.301 4.550 -0.000 0.000 0.280 360 Y C 1.662 177.561 175.900 -0.002 0.000 1.163 360 Y CA 2.024 60.126 58.100 0.004 0.000 1.135 360 Y CB -0.477 37.987 38.460 0.006 0.000 0.970 360 Y HN -0.106 nan 8.280 nan 0.000 0.498 361 D N -0.714 119.676 120.400 -0.017 0.000 2.178 361 D HA -0.158 4.482 4.640 0.000 0.000 0.201 361 D C 2.265 178.496 176.300 -0.115 0.000 0.980 361 D CA 1.450 55.385 54.000 -0.109 0.000 0.842 361 D CB -0.270 40.523 40.800 -0.012 0.000 0.948 361 D HN 0.293 nan 8.370 nan 0.000 0.472 362 R N 0.600 121.065 120.500 -0.060 0.000 2.073 362 R HA -0.134 4.206 4.340 0.000 0.000 0.234 362 R C 1.785 178.042 176.300 -0.071 0.000 1.134 362 R CA 1.134 57.205 56.100 -0.048 0.000 0.952 362 R CB 0.104 30.395 30.300 -0.015 0.000 0.850 362 R HN 0.094 nan 8.270 nan 0.000 0.433 363 E N 0.882 121.031 120.200 -0.085 0.000 2.038 363 E HA -0.201 4.149 4.350 0.000 0.000 0.195 363 E C 1.896 178.416 176.600 -0.133 0.000 1.000 363 E CA 1.078 57.425 56.400 -0.089 0.000 0.803 363 E CB -0.184 29.474 29.700 -0.071 0.000 0.750 363 E HN 0.217 nan 8.360 nan 0.000 0.448 364 K N 0.792 121.047 120.400 -0.241 0.000 2.103 364 K HA -0.081 4.239 4.320 0.000 0.000 0.207 364 K C 2.413 178.929 176.600 -0.139 0.000 1.048 364 K CA 0.692 56.838 56.287 -0.234 0.000 0.930 364 K CB -0.550 31.729 32.500 -0.368 0.000 0.716 364 K HN 0.204 nan 8.250 nan 0.000 0.444 365 L N 0.889 122.041 121.223 -0.119 0.000 2.044 365 L HA -0.179 4.161 4.340 0.000 0.000 0.205 365 L C 2.555 179.390 176.870 -0.058 0.000 1.075 365 L CA 1.160 55.952 54.840 -0.079 0.000 0.747 365 L CB -0.440 41.580 42.059 -0.065 0.000 0.903 365 L HN 0.224 nan 8.230 nan 0.000 0.435 366 Q N -0.089 119.679 119.800 -0.054 0.000 2.181 366 Q HA -0.235 4.105 4.340 0.000 0.000 0.205 366 Q C 2.005 177.986 176.000 -0.032 0.000 0.980 366 Q CA 1.385 57.166 55.803 -0.036 0.000 0.862 366 Q CB -0.119 28.600 28.738 -0.030 0.000 0.905 366 Q HN 0.559 nan 8.270 nan 0.000 0.429 367 E N 0.502 120.678 120.200 -0.041 0.000 2.077 367 E HA -0.151 4.199 4.350 0.000 0.000 0.193 367 E C 2.072 178.659 176.600 -0.023 0.000 0.989 367 E CA 0.664 57.047 56.400 -0.029 0.000 0.800 367 E CB 0.045 29.724 29.700 -0.036 0.000 0.746 367 E HN 0.276 nan 8.360 nan 0.000 0.452 368 R N 0.467 120.946 120.500 -0.034 0.000 2.066 368 R HA -0.109 4.231 4.340 0.000 0.000 0.232 368 R C 2.740 179.027 176.300 -0.022 0.000 1.131 368 R CA 1.525 57.606 56.100 -0.031 0.000 0.955 368 R CB -0.637 29.637 30.300 -0.044 0.000 0.851 368 R HN 0.193 nan 8.270 nan 0.000 0.432 369 V N -1.071 118.829 119.914 -0.024 0.000 2.332 369 V HA -0.154 3.966 4.120 0.000 0.000 0.248 369 V C 2.352 178.440 176.094 -0.011 0.000 1.055 369 V CA 1.850 64.139 62.300 -0.017 0.000 1.038 369 V CB -1.102 30.710 31.823 -0.018 0.000 0.651 369 V HN 0.254 nan 8.190 nan 0.000 0.450 370 A N 0.370 123.184 122.820 -0.010 0.000 1.902 370 A HA -0.179 4.141 4.320 0.000 0.000 0.217 370 A C 2.370 179.955 177.584 0.002 0.000 1.181 370 A CA 2.197 54.231 52.037 -0.004 0.000 0.623 370 A CB -0.587 18.410 19.000 -0.004 0.000 0.818 370 A HN 0.612 nan 8.150 nan 0.000 0.443 371 K N -1.235 119.168 120.400 0.004 0.000 2.057 371 K HA -0.039 4.281 4.320 0.000 0.000 0.206 371 K C 1.830 178.438 176.600 0.013 0.000 1.050 371 K CA 1.263 57.560 56.287 0.016 0.000 0.935 371 K CB -0.237 32.278 32.500 0.024 0.000 0.715 371 K HN 0.360 nan 8.250 nan 0.000 0.439 372 L N 0.027 121.252 121.223 0.003 0.000 2.240 372 L HA 0.032 4.372 4.340 0.000 0.000 0.211 372 L C 1.733 178.603 176.870 0.000 0.000 1.106 372 L CA 1.282 56.122 54.840 0.000 0.000 0.793 372 L CB -0.058 41.996 42.059 -0.009 0.000 0.927 372 L HN 0.056 nan 8.230 nan 0.000 0.446 373 A N -1.819 121.001 122.820 -0.001 0.000 2.303 373 A HA 0.372 4.692 4.320 0.000 0.000 0.217 373 A C 2.071 179.656 177.584 0.001 0.000 1.205 373 A CA 0.494 52.530 52.037 -0.001 0.000 0.875 373 A CB -0.577 18.420 19.000 -0.004 0.000 0.910 373 A HN 0.395 nan 8.150 nan 0.000 0.501 374 G N -0.389 108.413 108.800 0.003 0.000 2.426 374 G HA2 0.389 4.349 3.960 0.000 0.000 0.214 374 G HA3 0.389 4.349 3.960 0.000 0.000 0.214 374 G C 1.128 176.031 174.900 0.005 0.000 1.156 374 G CA 0.684 45.786 45.100 0.004 0.000 0.802 374 G HN 1.610 nan 8.290 nan 0.000 0.534 375 G N -1.545 107.259 108.800 0.008 0.000 2.632 375 G HA2 0.024 3.984 3.960 0.000 0.000 0.224 375 G HA3 0.024 3.984 3.960 0.000 0.000 0.224 375 G C -0.716 174.189 174.900 0.009 0.000 1.341 375 G CA -0.209 44.896 45.100 0.009 0.000 0.880 375 G HN 1.101 nan 8.290 nan 0.000 0.566 376 V N 0.466 120.384 119.914 0.007 0.000 2.577 376 V HA 0.668 4.788 4.120 0.000 0.000 0.294 376 V C 0.643 176.738 176.094 0.002 0.000 1.052 376 V CA -0.037 62.266 62.300 0.005 0.000 0.891 376 V CB 1.098 32.925 31.823 0.007 0.000 1.017 376 V HN 2.186 nan 8.190 nan 0.000 0.436 377 A N 4.892 127.712 122.820 0.000 0.000 2.450 377 A HA 0.683 5.003 4.320 0.000 0.000 0.255 377 A C -0.304 177.280 177.584 -0.001 0.000 1.096 377 A CA -0.069 51.968 52.037 -0.001 0.000 0.778 377 A CB 0.518 19.517 19.000 -0.002 0.000 1.031 377 A HN 0.801 nan 8.150 nan 0.000 0.494 378 V N 4.382 124.295 119.914 -0.001 0.000 2.487 378 V HA 0.363 4.483 4.120 0.000 0.000 0.298 378 V C -0.209 175.885 176.094 -0.000 0.000 1.028 378 V CA -0.224 62.075 62.300 -0.001 0.000 0.860 378 V CB 1.519 33.342 31.823 -0.001 0.000 0.991 378 V HN 0.740 nan 8.190 nan 0.000 0.427 379 I N 4.773 125.343 120.570 0.000 0.000 2.330 379 I HA 0.409 4.579 4.170 0.000 0.000 0.289 379 I C 0.009 176.127 176.117 0.001 0.000 1.001 379 I CA -0.486 60.814 61.300 0.001 0.000 1.193 379 I CB 1.295 39.297 38.000 0.002 0.000 1.345 379 I HN 0.504 nan 8.210 nan 0.000 0.461 380 K N 6.050 126.450 120.400 0.000 0.000 2.292 380 K HA 0.415 4.735 4.320 0.000 0.000 0.270 380 K C -0.613 175.988 176.600 0.000 0.000 1.062 380 K CA -0.634 55.653 56.287 -0.000 0.000 0.916 380 K CB 1.701 34.200 32.500 -0.001 0.000 1.166 380 K HN 0.319 nan 8.250 nan 0.000 0.458 381 V N 2.841 122.756 119.914 0.001 0.000 2.763 381 V HA -0.013 4.107 4.120 0.000 0.000 0.306 381 V C 1.486 177.580 176.094 0.000 0.000 1.059 381 V CA -0.013 62.288 62.300 0.001 0.000 1.138 381 V CB 0.613 32.437 31.823 0.001 0.000 0.940 381 V HN 0.949 nan 8.190 nan 0.000 0.489 382 G N 2.389 111.189 108.800 0.000 0.000 2.504 382 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 382 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 382 G C 0.319 175.219 174.900 -0.001 0.000 1.345 382 G CA 0.485 45.585 45.100 -0.000 0.000 1.090 382 G HN 1.255 nan 8.290 nan 0.000 0.591 383 A N -2.771 120.048 122.820 -0.001 0.000 2.588 383 A HA 0.834 5.154 4.320 0.000 0.000 0.172 383 A C 0.676 178.259 177.584 -0.001 0.000 1.149 383 A CA 1.028 53.064 52.037 -0.001 0.000 1.987 383 A CB -0.487 18.512 19.000 -0.001 0.000 2.500 383 A HN 2.595 nan 8.150 nan 0.000 0.982 384 A N -0.500 122.319 122.820 -0.001 0.000 2.753 384 A HA 0.519 4.839 4.320 0.000 0.000 0.285 384 A C 1.003 178.586 177.584 -0.001 0.000 1.405 384 A CA 1.318 53.354 52.037 -0.001 0.000 0.727 384 A CB -2.609 16.390 19.000 -0.001 0.000 1.101 384 A HN 3.451 nan 8.150 nan 0.000 0.412 385 T N -2.782 111.771 114.554 -0.001 0.000 0.556 385 T HA -0.051 4.299 4.350 0.000 0.000 0.772 385 T C 0.236 174.935 174.700 -0.002 0.000 0.992 385 T CA 1.252 63.351 62.100 -0.002 0.000 4.069 385 T CB -1.142 67.725 68.868 -0.002 0.000 2.298 385 T HN 1.859 nan 8.240 nan 0.000 0.397 386 E N 1.253 121.452 120.200 -0.002 0.000 2.171 386 E HA -0.151 4.199 4.350 0.000 0.000 0.197 386 E C 1.944 178.543 176.600 -0.001 0.000 0.997 386 E CA 2.157 58.556 56.400 -0.002 0.000 0.810 386 E CB -0.106 29.593 29.700 -0.002 0.000 0.738 386 E HN 0.660 nan 8.360 nan 0.000 0.467 387 V N 1.213 121.126 119.914 -0.002 0.000 2.244 387 V HA -0.246 3.874 4.120 0.000 0.000 0.244 387 V C 2.131 178.224 176.094 -0.002 0.000 1.042 387 V CA 2.236 64.535 62.300 -0.002 0.000 1.006 387 V CB -0.625 31.197 31.823 -0.002 0.000 0.641 387 V HN 0.283 nan 8.190 nan 0.000 0.446 388 E N -0.276 119.923 120.200 -0.002 0.000 2.110 388 E HA -0.241 4.109 4.350 0.000 0.000 0.193 388 E C 2.188 178.787 176.600 -0.001 0.000 0.988 388 E CA 1.376 57.774 56.400 -0.002 0.000 0.804 388 E CB -0.258 29.440 29.700 -0.002 0.000 0.745 388 E HN 0.425 nan 8.360 nan 0.000 0.458 389 M N 1.176 120.775 119.600 -0.001 0.000 2.086 389 M HA -0.162 4.318 4.480 0.000 0.000 0.261 389 M C 1.640 177.940 176.300 -0.001 0.000 1.067 389 M CA 1.547 56.846 55.300 -0.001 0.000 1.116 389 M CB -0.148 32.451 32.600 -0.001 0.000 1.348 389 M HN -0.123 nan 8.290 nan 0.000 0.407 390 K N 0.256 120.655 120.400 -0.001 0.000 2.211 390 K HA -0.149 4.171 4.320 0.000 0.000 0.203 390 K C 1.846 178.445 176.600 -0.001 0.000 1.050 390 K CA 1.141 57.428 56.287 -0.001 0.000 0.945 390 K CB -0.436 32.063 32.500 -0.001 0.000 0.732 390 K HN 0.601 nan 8.250 nan 0.000 0.451 391 E N 1.408 121.607 120.200 -0.001 0.000 2.021 391 E HA -0.154 4.196 4.350 0.000 0.000 0.189 391 E C 2.044 178.643 176.600 -0.001 0.000 0.980 391 E CA 0.861 57.260 56.400 -0.002 0.000 0.803 391 E CB 0.068 29.767 29.700 -0.003 0.000 0.766 391 E HN 0.116 nan 8.360 nan 0.000 0.449 392 K N 1.071 121.470 120.400 -0.001 0.000 2.160 392 K HA -0.232 4.088 4.320 0.000 0.000 0.206 392 K C 2.239 178.840 176.600 0.002 0.000 1.047 392 K CA 1.616 57.903 56.287 -0.000 0.000 0.930 392 K CB -0.080 32.420 32.500 -0.000 0.000 0.720 392 K HN -0.034 nan 8.250 nan 0.000 0.450 393 K N 0.051 120.452 120.400 0.002 0.000 2.057 393 K HA -0.145 4.175 4.320 0.000 0.000 0.207 393 K C 1.939 178.542 176.600 0.005 0.000 1.049 393 K CA 1.255 57.544 56.287 0.003 0.000 0.931 393 K CB -0.175 32.327 32.500 0.003 0.000 0.714 393 K HN 0.233 nan 8.250 nan 0.000 0.440 394 A N 1.446 124.268 122.820 0.002 0.000 1.877 394 A HA -0.155 4.165 4.320 0.000 0.000 0.216 394 A C 2.096 179.681 177.584 0.003 0.000 1.186 394 A CA 1.395 53.432 52.037 0.001 0.000 0.620 394 A CB -0.463 18.535 19.000 -0.003 0.000 0.822 394 A HN 0.318 nan 8.150 nan 0.000 0.443 395 R N -0.674 119.827 120.500 0.002 0.000 2.073 395 R HA -0.104 4.236 4.340 0.000 0.000 0.234 395 R C 2.041 178.346 176.300 0.009 0.000 1.134 395 R CA 1.569 57.670 56.100 0.003 0.000 0.952 395 R CB -0.678 29.623 30.300 0.001 0.000 0.850 395 R HN 0.389 nan 8.270 nan 0.000 0.433 396 V N 1.417 121.337 119.914 0.010 0.000 2.392 396 V HA -0.247 3.873 4.120 0.000 0.000 0.249 396 V C 2.021 178.128 176.094 0.022 0.000 1.059 396 V CA 1.821 64.129 62.300 0.013 0.000 1.051 396 V CB -0.475 31.354 31.823 0.010 0.000 0.658 396 V HN 0.372 nan 8.190 nan 0.000 0.455 397 E N -0.202 120.012 120.200 0.023 0.000 2.051 397 E HA -0.209 4.141 4.350 0.000 0.000 0.192 397 E C 2.012 178.648 176.600 0.061 0.000 0.991 397 E CA 1.456 57.878 56.400 0.037 0.000 0.799 397 E CB -0.150 29.566 29.700 0.028 0.000 0.748 397 E HN 0.628 nan 8.360 nan 0.000 0.449 398 D N 0.393 120.816 120.400 0.038 0.000 2.103 398 D HA -0.101 4.539 4.640 0.000 0.000 0.199 398 D C 1.961 178.301 176.300 0.067 0.000 0.978 398 D CA 1.161 55.184 54.000 0.039 0.000 0.829 398 D CB -0.241 40.559 40.800 -0.001 0.000 0.981 398 D HN 0.121 nan 8.370 nan 0.000 0.464 399 A N 1.249 124.095 122.820 0.043 0.000 1.908 399 A HA -0.187 4.133 4.320 0.000 0.000 0.218 399 A C 2.201 179.815 177.584 0.050 0.000 1.181 399 A CA 1.224 53.284 52.037 0.038 0.000 0.627 399 A CB -0.815 18.198 19.000 0.022 0.000 0.818 399 A HN 0.236 nan 8.150 nan 0.000 0.445 400 L N -0.812 120.441 121.223 0.050 0.000 2.012 400 L HA -0.206 4.134 4.340 0.000 0.000 0.210 400 L C 2.410 179.308 176.870 0.046 0.000 1.073 400 L CA 2.726 57.588 54.840 0.037 0.000 0.748 400 L CB -0.873 41.203 42.059 0.029 0.000 0.891 400 L HN 0.622 nan 8.230 nan 0.000 0.431 401 H N -0.238 118.830 119.070 -0.002 0.000 2.319 401 H HA -0.145 4.411 4.556 0.000 0.000 0.299 401 H C 1.958 177.286 175.328 -0.000 0.000 1.092 401 H CA 1.854 57.901 56.048 -0.002 0.000 1.302 401 H CB 0.020 29.780 29.762 -0.003 0.000 1.373 401 H HN 0.481 nan 8.280 nan 0.000 0.497 402 A N -0.122 122.820 122.820 0.203 0.000 1.877 402 A HA -0.142 4.178 4.320 0.000 0.000 0.216 402 A C 2.688 180.306 177.584 0.056 0.000 1.186 402 A CA 2.135 54.251 52.037 0.132 0.000 0.620 402 A CB -1.040 18.010 19.000 0.083 0.000 0.822 402 A HN 0.527 nan 8.150 nan 0.000 0.443 403 T N -0.506 114.069 114.554 0.034 0.000 2.759 403 T HA -0.146 4.204 4.350 0.000 0.000 0.269 403 T C 2.132 176.827 174.700 -0.008 0.000 1.042 403 T CA 1.379 63.486 62.100 0.012 0.000 1.140 403 T CB -0.244 68.629 68.868 0.008 0.000 0.864 403 T HN 0.308 nan 8.240 nan 0.000 0.455 404 R N 1.408 121.888 120.500 -0.033 0.000 2.075 404 R HA 0.124 4.464 4.340 0.000 0.000 0.232 404 R C 2.557 178.823 176.300 -0.055 0.000 1.126 404 R CA 1.692 57.753 56.100 -0.065 0.000 0.963 404 R CB -1.040 29.180 30.300 -0.134 0.000 0.858 404 R HN 0.425 nan 8.270 nan 0.000 0.435 405 A N 0.409 123.201 122.820 -0.047 0.000 1.898 405 A HA -0.035 4.285 4.320 0.000 0.000 0.216 405 A C 2.346 179.932 177.584 0.003 0.000 1.181 405 A CA 1.767 53.796 52.037 -0.013 0.000 0.620 405 A CB -0.698 18.321 19.000 0.032 0.000 0.819 405 A HN 0.403 nan 8.150 nan 0.000 0.442 406 A N -0.619 122.206 122.820 0.009 0.000 1.933 406 A HA -0.002 4.318 4.320 0.000 0.000 0.218 406 A C 2.176 179.763 177.584 0.004 0.000 1.175 406 A CA 1.748 53.792 52.037 0.011 0.000 0.628 406 A CB -0.794 18.213 19.000 0.013 0.000 0.814 406 A HN 0.379 nan 8.150 nan 0.000 0.444 407 V N -0.050 119.863 119.914 -0.003 0.000 2.515 407 V HA -0.226 3.894 4.120 0.000 0.000 0.250 407 V C 2.358 178.449 176.094 -0.004 0.000 1.058 407 V CA 2.144 64.441 62.300 -0.005 0.000 1.064 407 V CB -0.673 31.144 31.823 -0.010 0.000 0.675 407 V HN 0.641 nan 8.190 nan 0.000 0.461 408 E N -0.064 120.132 120.200 -0.007 0.000 2.046 408 E HA -0.156 4.194 4.350 0.000 0.000 0.190 408 E C 1.551 178.152 176.600 0.002 0.000 0.982 408 E CA 1.365 57.763 56.400 -0.004 0.000 0.800 408 E CB 0.037 29.732 29.700 -0.007 0.000 0.756 408 E HN 0.655 nan 8.360 nan 0.000 0.449 409 E N -0.882 119.321 120.200 0.005 0.000 2.715 409 E HA 0.237 4.587 4.350 0.000 0.000 0.224 409 E C 0.137 176.743 176.600 0.010 0.000 0.962 409 E CA 0.099 56.504 56.400 0.008 0.000 1.145 409 E CB 1.730 31.436 29.700 0.011 0.000 1.083 409 E HN 0.232 nan 8.360 nan 0.000 0.506 410 G N 1.149 109.955 108.800 0.010 0.000 2.698 410 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 410 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 410 G C -0.350 174.559 174.900 0.015 0.000 1.345 410 G CA -0.508 44.599 45.100 0.011 0.000 0.871 410 G HN 0.489 nan 8.290 nan 0.000 0.540 411 V N -2.597 117.326 119.914 0.015 0.000 3.001 411 V HA 0.982 5.102 4.120 0.000 0.000 0.314 411 V C 0.642 176.746 176.094 0.017 0.000 1.099 411 V CA 0.023 62.333 62.300 0.016 0.000 0.989 411 V CB 1.266 33.098 31.823 0.015 0.000 1.040 411 V HN 2.422 nan 8.190 nan 0.000 0.434 412 V N -0.882 119.043 119.914 0.018 0.000 3.141 412 V HA 1.012 5.132 4.120 0.000 0.000 0.312 412 V C 0.471 176.576 176.094 0.018 0.000 1.157 412 V CA -0.709 61.603 62.300 0.019 0.000 1.041 412 V CB 1.271 33.107 31.823 0.021 0.000 1.071 412 V HN 2.005 nan 8.190 nan 0.000 0.441 413 A N 0.811 123.643 122.820 0.021 0.000 2.540 413 A HA 0.629 4.949 4.320 0.000 0.000 0.239 413 A C 0.855 178.447 177.584 0.014 0.000 1.061 413 A CA 0.697 52.745 52.037 0.018 0.000 0.758 413 A CB -0.501 18.515 19.000 0.026 0.000 0.991 413 A HN 1.955 nan 8.150 nan 0.000 0.502 414 G N 0.358 109.161 108.800 0.005 0.000 2.509 414 G HA2 0.530 4.490 3.960 0.000 0.000 0.269 414 G HA3 0.530 4.490 3.960 0.000 0.000 0.269 414 G C 1.114 176.015 174.900 0.001 0.000 1.416 414 G CA -0.090 45.011 45.100 0.002 0.000 1.052 414 G HN 2.248 nan 8.290 nan 0.000 0.542 415 G N -2.077 106.722 108.800 -0.001 0.000 2.203 415 G HA2 0.205 4.165 3.960 0.000 0.000 0.263 415 G HA3 0.205 4.165 3.960 0.000 0.000 0.263 415 G C 1.527 176.438 174.900 0.020 0.000 1.012 415 G CA 1.222 46.326 45.100 0.005 0.000 0.749 415 G HN 2.482 nan 8.290 nan 0.000 0.512 416 G N -2.366 106.445 108.800 0.018 0.000 2.184 416 G HA2 -0.127 3.833 3.960 0.000 0.000 0.264 416 G HA3 -0.127 3.833 3.960 0.000 0.000 0.264 416 G C 1.949 176.864 174.900 0.026 0.000 0.975 416 G CA 1.965 47.078 45.100 0.022 0.000 0.642 416 G HN 2.222 nan 8.290 nan 0.000 0.536 417 V N -1.036 118.894 119.914 0.027 0.000 2.548 417 V HA 0.341 4.461 4.120 0.000 0.000 0.249 417 V C 2.793 178.910 176.094 0.037 0.000 1.055 417 V CA 2.170 64.491 62.300 0.036 0.000 1.065 417 V CB -0.626 31.219 31.823 0.036 0.000 0.681 417 V HN 1.443 nan 8.190 nan 0.000 0.462 418 A N 0.732 123.570 122.820 0.031 0.000 1.865 418 A HA -0.121 4.199 4.320 0.000 0.000 0.217 418 A C 2.258 179.859 177.584 0.028 0.000 1.191 418 A CA 2.378 54.433 52.037 0.030 0.000 0.623 418 A CB -0.791 18.224 19.000 0.025 0.000 0.826 418 A HN 0.606 nan 8.150 nan 0.000 0.444 419 L N -1.082 120.156 121.223 0.026 0.000 2.056 419 L HA -0.118 4.222 4.340 0.000 0.000 0.207 419 L C 2.537 179.422 176.870 0.025 0.000 1.078 419 L CA 1.322 56.175 54.840 0.023 0.000 0.749 419 L CB -0.332 41.740 42.059 0.021 0.000 0.901 419 L HN 0.466 nan 8.230 nan 0.000 0.433 420 I N -0.477 120.111 120.570 0.029 0.000 2.439 420 I HA -0.273 3.897 4.170 0.000 0.000 0.251 420 I C 2.752 178.891 176.117 0.037 0.000 1.139 420 I CA 0.757 62.076 61.300 0.032 0.000 1.438 420 I CB 0.047 38.069 38.000 0.036 0.000 1.085 420 I HN 0.185 nan 8.210 nan 0.000 0.427 421 R N 0.362 120.888 120.500 0.042 0.000 2.075 421 R HA -0.115 4.225 4.340 0.000 0.000 0.232 421 R C 1.986 178.307 176.300 0.034 0.000 1.126 421 R CA 1.910 58.038 56.100 0.046 0.000 0.963 421 R CB -0.867 29.464 30.300 0.052 0.000 0.858 421 R HN 0.222 nan 8.270 nan 0.000 0.435 422 V N 0.775 120.706 119.914 0.028 0.000 2.343 422 V HA -0.177 3.943 4.120 0.000 0.000 0.247 422 V C 2.336 178.441 176.094 0.019 0.000 1.051 422 V CA 1.915 64.228 62.300 0.022 0.000 1.036 422 V CB -0.905 30.929 31.823 0.018 0.000 0.654 422 V HN 0.532 nan 8.190 nan 0.000 0.451 423 A N 0.736 123.568 122.820 0.019 0.000 1.930 423 A HA -0.189 4.131 4.320 0.000 0.000 0.217 423 A C 2.496 180.090 177.584 0.017 0.000 1.175 423 A CA 2.032 54.079 52.037 0.016 0.000 0.627 423 A CB -0.756 18.254 19.000 0.016 0.000 0.815 423 A HN 0.690 nan 8.150 nan 0.000 0.443 424 S N -0.427 115.286 115.700 0.021 0.000 2.500 424 S HA -0.080 4.390 4.470 0.000 0.000 0.239 424 S C 1.370 175.981 174.600 0.017 0.000 0.989 424 S CA 1.426 59.639 58.200 0.021 0.000 0.951 424 S CB -0.264 62.954 63.200 0.029 0.000 0.759 424 S HN 0.610 nan 8.310 nan 0.000 0.523 425 K N 0.191 120.601 120.400 0.017 0.000 2.358 425 K HA 0.398 4.718 4.320 0.000 0.000 0.197 425 K C 0.600 177.206 176.600 0.010 0.000 1.025 425 K CA 0.013 56.308 56.287 0.013 0.000 1.104 425 K CB 0.216 32.725 32.500 0.015 0.000 0.855 425 K HN 0.353 nan 8.250 nan 0.000 0.531 426 L N 0.089 121.318 121.223 0.010 0.000 2.857 426 L HA 0.256 4.596 4.340 0.000 0.000 0.249 426 L C 1.669 178.543 176.870 0.007 0.000 1.172 426 L CA -0.137 54.708 54.840 0.008 0.000 0.980 426 L CB 0.355 42.419 42.059 0.007 0.000 1.299 426 L HN 0.082 nan 8.230 nan 0.000 0.535 427 A N -0.051 122.774 122.820 0.007 0.000 2.076 427 A HA -0.192 4.128 4.320 0.000 0.000 0.220 427 A C 1.650 179.236 177.584 0.004 0.000 1.160 427 A CA 1.592 53.632 52.037 0.006 0.000 0.653 427 A CB -0.209 18.794 19.000 0.006 0.000 0.801 427 A HN 0.395 nan 8.150 nan 0.000 0.455 428 D N -0.987 119.415 120.400 0.004 0.000 2.349 428 D HA 0.086 4.726 4.640 0.000 0.000 0.215 428 D C 0.293 176.595 176.300 0.003 0.000 1.016 428 D CA -0.125 53.877 54.000 0.003 0.000 0.870 428 D CB -0.026 40.775 40.800 0.003 0.000 0.917 428 D HN 0.356 nan 8.370 nan 0.000 0.524 429 L N 2.051 123.276 121.223 0.003 0.000 2.499 429 L HA 0.058 4.398 4.340 0.000 0.000 0.273 429 L C 0.097 176.968 176.870 0.002 0.000 1.195 429 L CA 0.585 55.426 54.840 0.002 0.000 0.882 429 L CB 0.206 42.267 42.059 0.003 0.000 1.133 429 L HN -0.232 nan 8.230 nan 0.000 0.483 430 R N 3.116 123.617 120.500 0.002 0.000 2.837 430 R HA 0.720 5.060 4.340 0.000 0.000 0.271 430 R C -0.198 176.103 176.300 0.001 0.000 0.993 430 R CA -0.356 55.745 56.100 0.001 0.000 0.931 430 R CB 1.500 31.800 30.300 0.001 0.000 1.206 430 R HN 0.811 nan 8.270 nan 0.000 0.474 431 G N -0.358 108.442 108.800 0.001 0.000 3.107 431 G HA2 0.225 4.185 3.960 0.000 0.000 0.232 431 G HA3 0.225 4.185 3.960 0.000 0.000 0.232 431 G C 0.067 174.967 174.900 0.001 0.000 1.339 431 G CA -0.295 44.805 45.100 0.001 0.000 1.033 431 G HN 0.412 nan 8.290 nan 0.000 0.567 432 Q N -0.520 119.280 119.800 0.001 0.000 2.297 432 Q HA 0.075 4.415 4.340 0.000 0.000 0.204 432 Q C 0.134 176.135 176.000 0.001 0.000 0.962 432 Q CA 1.077 56.880 55.803 0.001 0.000 0.879 432 Q CB -0.019 28.719 28.738 0.001 0.000 0.947 432 Q HN 0.608 nan 8.270 nan 0.000 0.462 433 N N -2.941 115.760 118.700 0.001 0.000 3.020 433 N HA 0.356 5.096 4.740 0.000 0.000 0.248 433 N C -0.261 175.250 175.510 0.002 0.000 1.480 433 N CA -0.084 52.967 53.050 0.001 0.000 0.874 433 N CB 0.202 38.690 38.487 0.002 0.000 1.433 433 N HN -0.144 nan 8.380 nan 0.000 0.530 434 A N -0.475 122.346 122.820 0.002 0.000 1.972 434 A HA -0.155 4.165 4.320 0.000 0.000 0.219 434 A C 1.152 178.738 177.584 0.002 0.000 1.169 434 A CA 1.867 53.905 52.037 0.002 0.000 0.635 434 A CB -0.870 18.131 19.000 0.002 0.000 0.810 434 A HN 0.714 nan 8.150 nan 0.000 0.446 435 D N -0.625 119.777 120.400 0.003 0.000 2.149 435 D HA -0.106 4.534 4.640 0.000 0.000 0.201 435 D C 2.134 178.436 176.300 0.003 0.000 0.972 435 D CA 1.151 55.153 54.000 0.003 0.000 0.835 435 D CB -0.338 40.464 40.800 0.004 0.000 0.966 435 D HN 0.605 nan 8.370 nan 0.000 0.476 436 Q N 0.141 119.943 119.800 0.003 0.000 2.167 436 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 436 Q C 1.659 177.660 176.000 0.002 0.000 0.970 436 Q CA 0.671 56.476 55.803 0.002 0.000 0.855 436 Q CB 0.097 28.836 28.738 0.002 0.000 0.911 436 Q HN 0.199 nan 8.270 nan 0.000 0.438 437 N N -0.197 118.505 118.700 0.002 0.000 2.244 437 N HA -0.103 4.637 4.740 0.000 0.000 0.183 437 N C 1.731 177.242 175.510 0.003 0.000 1.016 437 N CA 0.789 53.840 53.050 0.002 0.000 0.866 437 N CB -0.111 38.378 38.487 0.002 0.000 0.980 437 N HN 0.046 nan 8.380 nan 0.000 0.430 438 V N 0.742 120.658 119.914 0.003 0.000 2.427 438 V HA -0.109 4.011 4.120 0.000 0.000 0.248 438 V C 2.406 178.502 176.094 0.004 0.000 1.051 438 V CA 1.914 64.216 62.300 0.004 0.000 1.048 438 V CB -1.146 30.680 31.823 0.004 0.000 0.666 438 V HN 0.312 nan 8.190 nan 0.000 0.456 439 G N 0.155 108.957 108.800 0.004 0.000 2.459 439 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 439 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 439 G C 1.579 176.481 174.900 0.004 0.000 1.183 439 G CA 1.196 46.298 45.100 0.004 0.000 0.776 439 G HN 0.471 nan 8.290 nan 0.000 0.552 440 I N 0.491 121.063 120.570 0.003 0.000 2.151 440 I HA -0.217 3.953 4.170 0.000 0.000 0.243 440 I C 2.784 178.904 176.117 0.004 0.000 1.080 440 I CA 1.298 62.600 61.300 0.003 0.000 1.339 440 I CB -0.126 37.875 38.000 0.003 0.000 1.039 440 I HN 0.027 nan 8.210 nan 0.000 0.409 441 K N 0.427 120.830 120.400 0.004 0.000 2.097 441 K HA -0.086 4.234 4.320 0.000 0.000 0.206 441 K C 2.142 178.745 176.600 0.006 0.000 1.049 441 K CA 1.015 57.305 56.287 0.005 0.000 0.933 441 K CB -0.764 31.739 32.500 0.004 0.000 0.717 441 K HN 0.219 nan 8.250 nan 0.000 0.442 442 V N 1.675 121.593 119.914 0.006 0.000 2.287 442 V HA -0.275 3.845 4.120 0.000 0.000 0.248 442 V C 2.466 178.564 176.094 0.007 0.000 1.053 442 V CA 2.085 64.388 62.300 0.006 0.000 1.027 442 V CB -0.758 31.069 31.823 0.007 0.000 0.646 442 V HN 0.313 nan 8.190 nan 0.000 0.447 443 A N -0.398 122.426 122.820 0.006 0.000 1.873 443 A HA -0.125 4.195 4.320 0.000 0.000 0.215 443 A C 2.174 179.763 177.584 0.008 0.000 1.186 443 A CA 1.691 53.732 52.037 0.007 0.000 0.616 443 A CB -0.519 18.484 19.000 0.004 0.000 0.823 443 A HN 0.503 nan 8.150 nan 0.000 0.442 444 L N -1.321 119.906 121.223 0.007 0.000 2.131 444 L HA -0.149 4.191 4.340 0.000 0.000 0.210 444 L C 2.803 179.679 176.870 0.010 0.000 1.092 444 L CA 1.537 56.382 54.840 0.009 0.000 0.759 444 L CB -0.498 41.566 42.059 0.008 0.000 0.903 444 L HN 0.411 nan 8.230 nan 0.000 0.435 445 R N 0.225 120.730 120.500 0.009 0.000 2.075 445 R HA -0.114 4.226 4.340 0.000 0.000 0.232 445 R C 2.386 178.692 176.300 0.010 0.000 1.126 445 R CA 1.272 57.377 56.100 0.009 0.000 0.963 445 R CB -0.194 30.110 30.300 0.007 0.000 0.858 445 R HN 0.332 nan 8.270 nan 0.000 0.435 446 A N 0.519 123.345 122.820 0.010 0.000 2.019 446 A HA -0.145 4.175 4.320 0.000 0.000 0.219 446 A C 2.022 179.613 177.584 0.013 0.000 1.164 446 A CA 1.206 53.250 52.037 0.011 0.000 0.644 446 A CB -0.368 18.640 19.000 0.012 0.000 0.805 446 A HN 0.309 nan 8.150 nan 0.000 0.449 447 M N -0.427 119.181 119.600 0.013 0.000 2.539 447 M HA -0.125 4.355 4.480 0.000 0.000 0.261 447 M C 1.263 177.573 176.300 0.016 0.000 1.069 447 M CA 1.090 56.399 55.300 0.015 0.000 1.081 447 M CB -0.260 32.349 32.600 0.015 0.000 1.412 447 M HN 0.489 nan 8.290 nan 0.000 0.482 448 E N 0.047 120.256 120.200 0.015 0.000 2.447 448 E HA 0.079 4.429 4.350 0.000 0.000 0.195 448 E C 2.046 178.653 176.600 0.012 0.000 1.028 448 E CA 0.402 56.811 56.400 0.014 0.000 0.876 448 E CB 0.089 29.797 29.700 0.013 0.000 0.885 448 E HN 0.468 nan 8.360 nan 0.000 0.500 449 A N 2.564 125.391 122.820 0.011 0.000 1.908 449 A HA -0.115 4.205 4.320 0.000 0.000 0.218 449 A C -0.305 177.285 177.584 0.010 0.000 1.181 449 A CA 1.220 53.263 52.037 0.009 0.000 0.627 449 A CB -1.280 17.726 19.000 0.010 0.000 0.818 449 A HN 0.121 nan 8.150 nan 0.000 0.445 450 P HA -0.161 nan 4.420 nan 0.000 0.214 450 P C 1.849 179.157 177.300 0.014 0.000 1.163 450 P CA 0.984 64.093 63.100 0.014 0.000 0.883 450 P CB -0.146 31.564 31.700 0.016 0.000 0.788 451 L N -0.610 120.623 121.223 0.016 0.000 2.042 451 L HA -0.229 4.111 4.340 0.000 0.000 0.210 451 L C 2.429 179.304 176.870 0.008 0.000 1.076 451 L CA 1.831 56.682 54.840 0.018 0.000 0.749 451 L CB -0.325 41.746 42.059 0.020 0.000 0.893 451 L HN -0.171 nan 8.230 nan 0.000 0.432 452 R N -0.817 119.684 120.500 0.001 0.000 2.081 452 R HA -0.229 4.111 4.340 0.000 0.000 0.235 452 R C 2.324 178.622 176.300 -0.004 0.000 1.131 452 R CA 1.677 57.772 56.100 -0.008 0.000 0.960 452 R CB -0.368 29.929 30.300 -0.005 0.000 0.856 452 R HN 0.386 nan 8.270 nan 0.000 0.436 453 Q N 0.978 120.780 119.800 0.003 0.000 2.172 453 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 453 Q C 1.781 177.787 176.000 0.009 0.000 0.964 453 Q CA 1.354 57.160 55.803 0.005 0.000 0.855 453 Q CB -0.039 28.703 28.738 0.006 0.000 0.918 453 Q HN 0.353 nan 8.270 nan 0.000 0.444 454 I N -0.891 119.689 120.570 0.016 0.000 2.252 454 I HA -0.244 3.926 4.170 0.000 0.000 0.245 454 I C 1.903 178.046 176.117 0.043 0.000 1.102 454 I CA 0.819 62.136 61.300 0.027 0.000 1.385 454 I CB -0.167 37.854 38.000 0.035 0.000 1.064 454 I HN 0.053 nan 8.210 nan 0.000 0.414 455 V N 0.553 120.487 119.914 0.034 0.000 2.358 455 V HA -0.260 3.860 4.120 0.000 0.000 0.246 455 V C 2.365 178.464 176.094 0.009 0.000 1.047 455 V CA 1.455 63.768 62.300 0.021 0.000 1.035 455 V CB -0.492 31.280 31.823 -0.085 0.000 0.658 455 V HN 0.345 nan 8.190 nan 0.000 0.452 456 L N 0.877 122.100 121.223 -0.001 0.000 2.042 456 L HA -0.151 4.189 4.340 0.000 0.000 0.210 456 L C 2.133 179.007 176.870 0.007 0.000 1.076 456 L CA 1.923 56.763 54.840 -0.001 0.000 0.749 456 L CB -0.848 41.209 42.059 -0.003 0.000 0.893 456 L HN 0.312 nan 8.230 nan 0.000 0.432 457 N N -1.372 117.335 118.700 0.011 0.000 2.381 457 N HA -0.144 4.596 4.740 0.000 0.000 0.182 457 N C 1.780 177.299 175.510 0.015 0.000 1.025 457 N CA 1.400 54.457 53.050 0.010 0.000 0.888 457 N CB -0.645 37.847 38.487 0.008 0.000 0.965 457 N HN 0.427 nan 8.380 nan 0.000 0.438 458 C N -0.929 118.388 119.300 0.028 0.000 2.464 458 C HA 0.201 4.661 4.460 0.000 0.000 0.278 458 C C 1.772 176.779 174.990 0.030 0.000 1.375 458 C CA 0.784 59.826 59.018 0.039 0.000 1.761 458 C CB -0.980 26.813 27.740 0.088 0.000 1.944 458 C HN 0.639 nan 8.230 nan 0.000 0.509 459 G N 0.274 109.087 108.800 0.021 0.000 2.144 459 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 459 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 459 G C -0.204 174.704 174.900 0.013 0.000 0.988 459 G CA 0.039 45.147 45.100 0.014 0.000 0.659 459 G HN 0.456 nan 8.290 nan 0.000 0.522 460 E N 0.355 120.562 120.200 0.011 0.000 2.302 460 E HA 0.480 4.830 4.350 0.000 0.000 0.255 460 E C 0.154 176.736 176.600 -0.031 0.000 1.099 460 E CA -0.636 55.758 56.400 -0.009 0.000 0.929 460 E CB 0.587 30.272 29.700 -0.024 0.000 1.203 460 E HN 0.499 nan 8.360 nan 0.000 0.459 461 E N 1.465 121.637 120.200 -0.047 0.000 2.089 461 E HA 0.139 4.489 4.350 0.000 0.000 0.284 461 E C -1.761 174.800 176.600 -0.065 0.000 1.023 461 E CA -1.627 54.747 56.400 -0.042 0.000 0.819 461 E CB 1.038 30.721 29.700 -0.028 0.000 1.076 461 E HN 0.126 nan 8.360 nan 0.000 0.396 462 P HA -0.215 nan 4.420 nan 0.000 0.213 462 P C 1.141 178.414 177.300 -0.045 0.000 1.170 462 P CA 1.240 64.310 63.100 -0.051 0.000 0.902 462 P CB 0.282 31.965 31.700 -0.028 0.000 0.789 463 S N -0.893 114.791 115.700 -0.028 0.000 2.383 463 S HA -0.116 4.354 4.470 0.000 0.000 0.229 463 S C 1.993 176.583 174.600 -0.017 0.000 1.030 463 S CA 1.240 59.430 58.200 -0.017 0.000 1.002 463 S CB -1.205 61.989 63.200 -0.010 0.000 0.829 463 S HN -0.065 nan 8.310 nan 0.000 0.467 464 V N 1.275 121.175 119.914 -0.023 0.000 2.261 464 V HA -0.127 3.993 4.120 0.000 0.000 0.246 464 V C 2.298 178.387 176.094 -0.008 0.000 1.047 464 V CA 1.485 63.777 62.300 -0.014 0.000 1.015 464 V CB -0.725 31.091 31.823 -0.013 0.000 0.642 464 V HN 0.348 nan 8.190 nan 0.000 0.446 465 V N 0.300 120.179 119.914 -0.058 0.000 2.427 465 V HA -0.202 3.918 4.120 0.000 0.000 0.248 465 V C 2.692 178.786 176.094 0.000 0.000 1.051 465 V CA 1.768 64.024 62.300 -0.073 0.000 1.048 465 V CB -1.115 30.467 31.823 -0.401 0.000 0.666 465 V HN 0.545 nan 8.190 nan 0.000 0.456 466 A N 0.381 123.190 122.820 -0.019 0.000 1.902 466 A HA -0.286 4.034 4.320 0.000 0.000 0.217 466 A C 2.073 179.678 177.584 0.035 0.000 1.181 466 A CA 2.402 54.445 52.037 0.010 0.000 0.623 466 A CB -0.791 18.209 19.000 0.000 0.000 0.818 466 A HN 0.588 nan 8.150 nan 0.000 0.443 467 N N -0.642 118.072 118.700 0.025 0.000 2.058 467 N HA -0.112 4.628 4.740 0.000 0.000 0.191 467 N C 1.761 177.296 175.510 0.041 0.000 1.037 467 N CA 2.237 55.302 53.050 0.025 0.000 0.848 467 N CB -0.429 38.064 38.487 0.009 0.000 1.021 467 N HN 0.405 nan 8.380 nan 0.000 0.422 468 T N -0.278 114.303 114.554 0.044 0.000 2.720 468 T HA -0.103 4.247 4.350 0.000 0.000 0.268 468 T C 1.966 176.765 174.700 0.165 0.000 1.037 468 T CA 1.284 63.404 62.100 0.033 0.000 1.144 468 T CB -0.448 68.360 68.868 -0.101 0.000 0.864 468 T HN 0.004 nan 8.240 nan 0.000 0.444 469 V N 1.405 121.439 119.914 0.201 0.000 2.295 469 V HA -0.159 3.961 4.120 0.000 0.000 0.246 469 V C 2.476 178.695 176.094 0.209 0.000 1.049 469 V CA 1.529 63.970 62.300 0.235 0.000 1.024 469 V CB -0.469 31.442 31.823 0.146 0.000 0.648 469 V HN 0.452 nan 8.190 nan 0.000 0.447 470 K N 0.160 120.633 120.400 0.122 0.000 2.209 470 K HA -0.125 4.195 4.320 0.000 0.000 0.204 470 K C 2.182 178.827 176.600 0.074 0.000 1.048 470 K CA 1.322 57.661 56.287 0.085 0.000 0.940 470 K CB -0.532 31.999 32.500 0.052 0.000 0.729 470 K HN 0.586 nan 8.250 nan 0.000 0.451 471 G N 1.088 109.931 108.800 0.072 0.000 2.408 471 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 471 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 471 G C 0.893 175.789 174.900 -0.006 0.000 1.150 471 G CA 0.769 45.882 45.100 0.022 0.000 0.776 471 G HN 0.392 nan 8.290 nan 0.000 0.542 472 G N -0.825 107.998 108.800 0.038 0.000 2.489 472 G HA2 0.428 4.388 3.960 0.000 0.000 0.271 472 G HA3 0.428 4.388 3.960 0.000 0.000 0.271 472 G C -0.841 174.076 174.900 0.029 0.000 1.427 472 G CA 0.340 45.381 45.100 -0.099 0.000 1.057 472 G HN 0.312 nan 8.290 nan 0.000 0.532 473 D N -4.181 116.242 120.400 0.039 0.000 2.677 473 D HA 0.500 5.140 4.640 0.000 0.000 0.298 473 D C 0.754 177.114 176.300 0.099 0.000 1.250 473 D CA 1.045 55.082 54.000 0.062 0.000 0.888 473 D CB 1.038 41.847 40.800 0.015 0.000 1.397 473 D HN 1.239 nan 8.370 nan 0.000 0.461 474 G N 0.849 109.694 108.800 0.075 0.000 2.596 474 G HA2 -0.350 3.610 3.960 0.000 0.000 0.295 474 G HA3 -0.350 3.610 3.960 0.000 0.000 0.295 474 G C 0.433 175.396 174.900 0.104 0.000 1.240 474 G CA 0.658 45.804 45.100 0.076 0.000 0.985 474 G HN 0.660 nan 8.290 nan 0.000 0.555 475 N N -0.051 118.713 118.700 0.106 0.000 2.362 475 N HA 0.254 4.994 4.740 0.000 0.000 0.204 475 N C 0.296 175.894 175.510 0.147 0.000 1.166 475 N CA -0.007 53.105 53.050 0.102 0.000 0.831 475 N CB 0.144 38.675 38.487 0.072 0.000 1.008 475 N HN 0.499 nan 8.380 nan 0.000 0.472 476 Y N 1.300 121.635 120.300 0.058 0.000 2.526 476 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 476 Y C 0.739 176.712 175.900 0.123 0.000 1.156 476 Y CA 0.193 58.344 58.100 0.086 0.000 1.419 476 Y CB 0.189 38.692 38.460 0.072 0.000 1.250 476 Y HN 0.027 nan 8.280 nan 0.000 0.540 477 G N 3.871 112.432 108.800 -0.398 0.000 2.634 477 G HA2 0.250 4.210 3.960 0.000 0.000 0.309 477 G HA3 0.250 4.210 3.960 0.000 0.000 0.309 477 G C -2.478 172.303 174.900 -0.198 0.000 1.299 477 G CA -0.926 44.033 45.100 -0.234 0.000 0.798 477 G HN 0.542 nan 8.290 nan 0.000 0.490 478 Y N 1.558 121.687 120.300 -0.286 0.000 2.335 478 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 478 Y C -0.146 175.579 175.900 -0.290 0.000 0.977 478 Y CA -1.381 56.444 58.100 -0.458 0.000 1.114 478 Y CB 1.568 39.736 38.460 -0.487 0.000 1.182 478 Y HN 0.427 nan 8.280 nan 0.000 0.463 479 N N 4.595 122.867 118.700 -0.712 0.000 2.437 479 N HA 0.204 4.944 4.740 0.000 0.000 0.243 479 N C 0.310 175.321 175.510 -0.830 0.000 1.041 479 N CA 0.534 53.256 53.050 -0.547 0.000 0.940 479 N CB 1.582 39.844 38.487 -0.374 0.000 1.133 479 N HN 0.916 nan 8.380 nan 0.000 0.506 480 A N 3.630 126.141 122.820 -0.516 0.000 2.066 480 A HA 0.045 4.365 4.320 0.000 0.000 0.218 480 A C 1.945 179.380 177.584 -0.247 0.000 1.157 480 A CA 1.400 53.218 52.037 -0.365 0.000 0.670 480 A CB -0.270 18.677 19.000 -0.089 0.000 0.804 480 A HN 0.708 nan 8.150 nan 0.000 0.453 481 A N -0.344 122.347 122.820 -0.215 0.000 1.898 481 A HA -0.009 4.311 4.320 0.000 0.000 0.214 481 A C 2.319 179.814 177.584 -0.149 0.000 1.183 481 A CA 2.174 54.126 52.037 -0.142 0.000 0.622 481 A CB -0.820 18.114 19.000 -0.109 0.000 0.824 481 A HN 0.710 nan 8.150 nan 0.000 0.444 482 T N -3.800 110.632 114.554 -0.204 0.000 3.022 482 T HA 0.208 4.558 4.350 0.000 0.000 0.250 482 T C 0.245 174.820 174.700 -0.208 0.000 1.060 482 T CA 0.675 62.674 62.100 -0.168 0.000 1.013 482 T CB -0.262 68.520 68.868 -0.144 0.000 0.982 482 T HN 0.544 nan 8.240 nan 0.000 0.508 483 E N 1.292 121.261 120.200 -0.385 0.000 2.340 483 E HA -0.122 4.228 4.350 0.000 0.000 0.240 483 E C -0.928 175.491 176.600 -0.301 0.000 1.154 483 E CA 0.382 56.520 56.400 -0.436 0.000 0.717 483 E CB -1.045 28.606 29.700 -0.081 0.000 1.250 483 E HN 0.614 nan 8.360 nan 0.000 0.386 484 E N -0.310 119.631 120.200 -0.432 0.000 2.340 484 E HA 0.378 4.728 4.350 0.000 0.000 0.273 484 E C -0.665 175.785 176.600 -0.250 0.000 0.891 484 E CA -0.738 55.561 56.400 -0.169 0.000 0.757 484 E CB 1.029 30.688 29.700 -0.068 0.000 1.231 484 E HN 0.048 nan 8.360 nan 0.000 0.439 485 Y N -0.002 120.304 120.300 0.011 0.000 2.326 485 Y HA 0.645 5.195 4.550 0.000 0.000 0.324 485 Y C 1.225 177.094 175.900 -0.051 0.000 1.291 485 Y CA 0.464 58.522 58.100 -0.069 0.000 1.348 485 Y CB 1.609 40.034 38.460 -0.059 0.000 1.294 485 Y HN 0.659 nan 8.280 nan 0.000 0.525 486 G N 0.511 109.330 108.800 0.032 0.000 2.317 486 G HA2 0.003 3.963 3.960 0.000 0.000 0.293 486 G HA3 0.003 3.963 3.960 0.000 0.000 0.293 486 G C -1.897 173.056 174.900 0.088 0.000 1.287 486 G CA -1.202 43.968 45.100 0.117 0.000 0.850 486 G HN 0.532 nan 8.290 nan 0.000 0.515 487 N N 0.984 119.749 118.700 0.109 0.000 2.411 487 N HA 0.111 4.851 4.740 0.000 0.000 0.259 487 N C 1.666 177.197 175.510 0.036 0.000 1.103 487 N CA -0.504 52.602 53.050 0.093 0.000 0.954 487 N CB 0.845 39.384 38.487 0.086 0.000 1.085 487 N HN 0.362 nan 8.380 nan 0.000 0.485 488 M N 3.539 123.152 119.600 0.022 0.000 2.149 488 M HA -0.153 4.327 4.480 0.000 0.000 0.261 488 M C 1.596 177.898 176.300 0.003 0.000 1.064 488 M CA 1.055 56.353 55.300 -0.003 0.000 1.102 488 M CB -0.574 32.025 32.600 -0.003 0.000 1.369 488 M HN 0.554 nan 8.290 nan 0.000 0.408 489 I N 0.381 120.962 120.570 0.018 0.000 2.202 489 I HA -0.228 3.942 4.170 0.000 0.000 0.242 489 I C 1.796 177.920 176.117 0.012 0.000 1.091 489 I CA 1.307 62.617 61.300 0.015 0.000 1.368 489 I CB -1.656 36.357 38.000 0.022 0.000 1.058 489 I HN 0.221 nan 8.210 nan 0.000 0.410 490 D N 0.644 121.055 120.400 0.018 0.000 2.219 490 D HA -0.122 4.518 4.640 0.000 0.000 0.205 490 D C 2.181 178.484 176.300 0.005 0.000 0.970 490 D CA 1.025 55.034 54.000 0.015 0.000 0.851 490 D CB -0.125 40.689 40.800 0.024 0.000 0.943 490 D HN 0.342 nan 8.370 nan 0.000 0.488 491 M N -0.680 118.918 119.600 -0.002 0.000 2.618 491 M HA 0.140 4.620 4.480 0.000 0.000 0.240 491 M C 1.001 177.288 176.300 -0.021 0.000 1.123 491 M CA 0.428 55.717 55.300 -0.018 0.000 1.060 491 M CB 0.473 33.051 32.600 -0.036 0.000 1.535 491 M HN 0.049 nan 8.290 nan 0.000 0.507 492 G N 2.178 110.970 108.800 -0.012 0.000 2.176 492 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 492 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 492 G C -0.007 174.884 174.900 -0.017 0.000 1.024 492 G CA -0.179 44.914 45.100 -0.012 0.000 0.755 492 G HN 0.535 nan 8.290 nan 0.000 0.507 493 I N 1.106 121.664 120.570 -0.021 0.000 2.313 493 I HA 0.441 4.611 4.170 0.000 0.000 0.286 493 I C 0.487 176.598 176.117 -0.011 0.000 1.091 493 I CA -0.430 60.855 61.300 -0.024 0.000 1.216 493 I CB 0.369 38.344 38.000 -0.041 0.000 1.434 493 I HN 0.007 nan 8.210 nan 0.000 0.487 494 L N 4.767 125.987 121.223 -0.005 0.000 2.341 494 L HA 0.683 5.023 4.340 0.000 0.000 0.267 494 L C -1.001 175.873 176.870 0.007 0.000 1.009 494 L CA -0.935 53.907 54.840 0.004 0.000 0.819 494 L CB 2.020 44.084 42.059 0.007 0.000 1.323 494 L HN 0.290 nan 8.230 nan 0.000 0.425 495 D N 0.930 121.338 120.400 0.012 0.000 2.646 495 D HA 0.411 5.051 4.640 0.000 0.000 0.245 495 D C -2.636 173.677 176.300 0.023 0.000 1.099 495 D CA -1.461 52.549 54.000 0.017 0.000 0.849 495 D CB 2.447 43.258 40.800 0.018 0.000 1.448 495 D HN 0.125 nan 8.370 nan 0.000 0.489 496 P HA 0.089 nan 4.420 nan 0.000 0.268 496 P C 0.792 178.110 177.300 0.030 0.000 1.204 496 P CA -0.025 63.094 63.100 0.031 0.000 0.768 496 P CB 0.702 32.428 31.700 0.044 0.000 0.842 497 T N 2.396 116.965 114.554 0.025 0.000 2.737 497 T HA -0.226 4.124 4.350 0.000 0.000 0.269 497 T C 1.612 176.329 174.700 0.028 0.000 1.040 497 T CA 1.399 63.513 62.100 0.023 0.000 1.142 497 T CB -0.314 68.564 68.868 0.018 0.000 0.861 497 T HN 0.500 nan 8.240 nan 0.000 0.456 498 K N 0.880 121.299 120.400 0.031 0.000 2.097 498 K HA -0.098 4.222 4.320 0.000 0.000 0.206 498 K C 2.416 179.049 176.600 0.055 0.000 1.049 498 K CA 1.434 57.744 56.287 0.039 0.000 0.933 498 K CB -0.276 32.248 32.500 0.039 0.000 0.717 498 K HN 0.360 nan 8.250 nan 0.000 0.442 499 V N -0.579 119.370 119.914 0.057 0.000 2.591 499 V HA -0.122 3.998 4.120 0.000 0.000 0.249 499 V C 1.668 177.796 176.094 0.057 0.000 1.053 499 V CA 2.132 64.471 62.300 0.065 0.000 1.068 499 V CB -0.505 31.353 31.823 0.058 0.000 0.689 499 V HN 0.275 nan 8.190 nan 0.000 0.462 500 T N 0.719 115.299 114.554 0.043 0.000 2.737 500 T HA -0.138 4.212 4.350 0.000 0.000 0.265 500 T C 1.966 176.688 174.700 0.035 0.000 1.038 500 T CA 2.045 64.166 62.100 0.036 0.000 1.144 500 T CB -0.381 68.504 68.868 0.028 0.000 0.866 500 T HN 0.621 nan 8.240 nan 0.000 0.434 501 R N 1.039 121.557 120.500 0.030 0.000 2.081 501 R HA -0.085 4.255 4.340 0.000 0.000 0.235 501 R C 2.495 178.805 176.300 0.018 0.000 1.131 501 R CA 1.749 57.858 56.100 0.016 0.000 0.960 501 R CB -0.380 29.925 30.300 0.008 0.000 0.856 501 R HN 0.232 nan 8.270 nan 0.000 0.436 502 S N 0.586 116.321 115.700 0.057 0.000 2.368 502 S HA -0.116 4.354 4.470 0.000 0.000 0.225 502 S C 2.013 176.730 174.600 0.195 0.000 1.030 502 S CA 1.114 59.389 58.200 0.125 0.000 0.999 502 S CB -0.236 63.094 63.200 0.217 0.000 0.844 502 S HN 0.580 nan 8.310 nan 0.000 0.459 503 A N 1.520 124.423 122.820 0.138 0.000 1.883 503 A HA -0.092 4.228 4.320 0.000 0.000 0.217 503 A C 2.146 179.790 177.584 0.098 0.000 1.186 503 A CA 1.571 53.683 52.037 0.124 0.000 0.624 503 A CB -0.833 18.210 19.000 0.072 0.000 0.822 503 A HN 0.415 nan 8.150 nan 0.000 0.444 504 L N -0.134 121.120 121.223 0.052 0.000 2.017 504 L HA -0.208 4.132 4.340 0.000 0.000 0.208 504 L C 2.548 179.416 176.870 -0.003 0.000 1.073 504 L CA 2.427 57.281 54.840 0.024 0.000 0.745 504 L CB -0.778 41.287 42.059 0.009 0.000 0.894 504 L HN 0.527 nan 8.230 nan 0.000 0.432 505 Q N -1.909 117.858 119.800 -0.057 0.000 2.084 505 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 505 Q C 2.150 178.036 176.000 -0.190 0.000 0.978 505 Q CA 1.966 57.674 55.803 -0.158 0.000 0.844 505 Q CB -0.320 28.259 28.738 -0.265 0.000 0.898 505 Q HN 0.522 nan 8.270 nan 0.000 0.426 506 Y N 0.282 120.586 120.300 0.006 0.000 2.242 506 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 506 Y C 2.392 178.295 175.900 0.004 0.000 1.137 506 Y CA 0.902 59.005 58.100 0.005 0.000 1.181 506 Y CB -0.618 37.844 38.460 0.005 0.000 0.989 506 Y HN 0.126 nan 8.280 nan 0.000 0.527 507 A N 0.195 123.101 122.820 0.143 0.000 1.865 507 A HA -0.185 4.135 4.320 0.000 0.000 0.217 507 A C 2.494 180.110 177.584 0.053 0.000 1.191 507 A CA 2.178 54.266 52.037 0.084 0.000 0.623 507 A CB -1.382 17.654 19.000 0.060 0.000 0.826 507 A HN 0.393 nan 8.150 nan 0.000 0.444 508 A N -0.814 122.023 122.820 0.028 0.000 1.908 508 A HA -0.162 4.158 4.320 0.000 0.000 0.218 508 A C 2.504 180.094 177.584 0.011 0.000 1.181 508 A CA 2.435 54.478 52.037 0.010 0.000 0.627 508 A CB -1.076 17.918 19.000 -0.010 0.000 0.818 508 A HN 0.636 nan 8.150 nan 0.000 0.445 509 S N -0.528 115.177 115.700 0.009 0.000 2.359 509 S HA -0.154 4.316 4.470 0.000 0.000 0.224 509 S C 1.934 176.560 174.600 0.042 0.000 1.035 509 S CA 1.980 60.191 58.200 0.018 0.000 1.018 509 S CB -0.655 62.555 63.200 0.018 0.000 0.876 509 S HN 0.466 nan 8.310 nan 0.000 0.448 510 V N 2.145 122.097 119.914 0.063 0.000 2.358 510 V HA -0.019 4.101 4.120 0.000 0.000 0.246 510 V C 2.914 179.030 176.094 0.036 0.000 1.047 510 V CA 1.540 63.872 62.300 0.053 0.000 1.035 510 V CB -1.756 30.099 31.823 0.054 0.000 0.658 510 V HN 0.578 nan 8.190 nan 0.000 0.452 511 A N 1.326 124.165 122.820 0.033 0.000 1.908 511 A HA -0.096 4.224 4.320 0.000 0.000 0.218 511 A C 2.425 180.021 177.584 0.020 0.000 1.181 511 A CA 2.144 54.196 52.037 0.024 0.000 0.627 511 A CB -1.383 17.630 19.000 0.022 0.000 0.818 511 A HN 0.557 nan 8.150 nan 0.000 0.445 512 G N -0.299 108.512 108.800 0.018 0.000 2.418 512 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 512 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 512 G C 1.554 176.464 174.900 0.017 0.000 1.158 512 G CA 1.017 46.125 45.100 0.014 0.000 0.771 512 G HN 0.438 nan 8.290 nan 0.000 0.545 513 L N -0.203 121.032 121.223 0.020 0.000 2.046 513 L HA -0.035 4.305 4.340 0.000 0.000 0.208 513 L C 3.117 180.000 176.870 0.021 0.000 1.077 513 L CA 1.026 55.878 54.840 0.021 0.000 0.747 513 L CB -0.332 41.741 42.059 0.024 0.000 0.896 513 L HN 0.243 nan 8.230 nan 0.000 0.432 514 M N -0.720 118.894 119.600 0.022 0.000 2.175 514 M HA -0.172 4.308 4.480 0.000 0.000 0.264 514 M C 2.271 178.583 176.300 0.020 0.000 1.063 514 M CA 1.673 56.986 55.300 0.022 0.000 1.119 514 M CB -0.285 32.329 32.600 0.023 0.000 1.377 514 M HN 0.213 nan 8.290 nan 0.000 0.415 515 I N 0.172 120.753 120.570 0.019 0.000 2.493 515 I HA -0.198 3.972 4.170 0.000 0.000 0.254 515 I C 1.770 177.898 176.117 0.018 0.000 1.160 515 I CA 1.373 62.684 61.300 0.017 0.000 1.445 515 I CB -0.352 37.656 38.000 0.015 0.000 1.086 515 I HN 0.378 nan 8.210 nan 0.000 0.433 516 T N -3.240 111.325 114.554 0.019 0.000 3.223 516 T HA 0.163 4.513 4.350 0.000 0.000 0.259 516 T C 0.490 175.204 174.700 0.023 0.000 1.015 516 T CA -0.308 61.804 62.100 0.020 0.000 0.908 516 T CB -0.402 68.477 68.868 0.018 0.000 1.054 516 T HN -0.078 nan 8.240 nan 0.000 0.567 517 T N 2.306 116.874 114.554 0.024 0.000 2.771 517 T HA 0.309 4.659 4.350 0.000 0.000 0.291 517 T C 0.626 175.344 174.700 0.031 0.000 0.954 517 T CA -0.508 61.606 62.100 0.024 0.000 1.045 517 T CB 1.562 70.443 68.868 0.021 0.000 0.917 517 T HN 0.097 nan 8.240 nan 0.000 0.484 518 E N 0.639 120.862 120.200 0.039 0.000 2.413 518 E HA 0.163 4.513 4.350 0.000 0.000 0.203 518 E C 0.143 176.780 176.600 0.060 0.000 0.957 518 E CA 0.147 56.590 56.400 0.071 0.000 0.950 518 E CB 0.669 30.431 29.700 0.104 0.000 0.957 518 E HN 0.589 nan 8.360 nan 0.000 0.497 519 C N 0.564 119.849 119.300 -0.026 0.000 2.880 519 C HA 0.673 5.133 4.460 0.000 0.000 0.320 519 C C -1.279 173.630 174.990 -0.135 0.000 1.176 519 C CA -0.644 58.251 59.018 -0.206 0.000 1.390 519 C CB 0.415 27.983 27.740 -0.285 0.000 1.846 519 C HN 0.120 nan 8.230 nan 0.000 0.478 520 M N 5.021 124.543 119.600 -0.130 0.000 2.395 520 M HA 0.628 5.108 4.480 0.000 0.000 0.307 520 M C -1.104 175.240 176.300 0.073 0.000 1.091 520 M CA -0.610 54.715 55.300 0.041 0.000 0.919 520 M CB 2.144 34.891 32.600 0.246 0.000 1.662 520 M HN 0.394 nan 8.290 nan 0.000 0.440 521 V N 1.115 121.026 119.914 -0.006 0.000 2.531 521 V HA 0.779 4.899 4.120 0.000 0.000 0.301 521 V C -0.351 175.655 176.094 -0.145 0.000 1.034 521 V CA -0.443 61.830 62.300 -0.045 0.000 0.865 521 V CB 1.920 33.712 31.823 -0.052 0.000 0.995 521 V HN 0.958 nan 8.190 nan 0.000 0.424 522 T N 1.689 116.106 114.554 -0.227 0.000 2.792 522 T HA 0.379 4.729 4.350 0.000 0.000 0.303 522 T C -1.446 173.132 174.700 -0.203 0.000 1.310 522 T CA -0.568 61.351 62.100 -0.300 0.000 1.007 522 T CB 1.917 70.428 68.868 -0.596 0.000 1.335 522 T HN 0.650 nan 8.240 nan 0.000 0.504 523 D N 1.740 122.044 120.400 -0.161 0.000 2.382 523 D HA 0.268 4.908 4.640 0.000 0.000 0.240 523 D C 0.185 176.431 176.300 -0.089 0.000 1.146 523 D CA -0.161 53.781 54.000 -0.097 0.000 0.897 523 D CB 0.499 41.254 40.800 -0.075 0.000 1.197 523 D HN 0.262 nan 8.370 nan 0.000 0.432 524 L N 3.401 124.600 121.223 -0.039 0.000 2.461 524 L HA 0.118 4.458 4.340 0.000 0.000 0.272 524 L C -1.358 175.501 176.870 -0.018 0.000 1.197 524 L CA -1.021 53.813 54.840 -0.010 0.000 0.836 524 L CB 0.056 42.120 42.059 0.008 0.000 1.105 524 L HN 0.290 nan 8.230 nan 0.000 0.477 525 P HA -0.011 nan 4.420 nan 0.000 0.286 525 P C -0.604 176.694 177.300 -0.002 0.000 1.577 525 P CA 0.476 63.573 63.100 -0.005 0.000 0.805 525 P CB -0.069 31.639 31.700 0.013 0.000 1.706 526 K N 0.000 120.397 120.400 -0.005 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 526 K CB 0.000 32.501 32.500 0.002 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543