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 2c7d_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV 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 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 A N 1.361 124.182 122.820 0.001 0.000 2.565 3 A HA 0.486 4.808 4.320 0.003 0.000 0.237 3 A C 0.293 177.884 177.584 0.012 0.000 1.053 3 A CA 0.434 52.477 52.037 0.009 0.000 0.755 3 A CB -0.141 18.868 19.000 0.014 0.000 0.980 3 A HN 0.580 nan 8.150 nan 0.000 0.506 4 K N 1.515 121.927 120.400 0.020 0.000 2.098 4 K HA 0.317 4.639 4.320 0.003 0.000 0.261 4 K C -0.534 176.107 176.600 0.068 0.000 0.987 4 K CA -0.526 55.778 56.287 0.028 0.000 0.916 4 K CB 1.236 33.750 32.500 0.025 0.000 1.039 4 K HN 0.816 nan 8.250 nan 0.000 0.455 5 D N 0.696 121.164 120.400 0.114 0.000 2.268 5 D HA 0.452 5.094 4.640 0.003 0.000 0.249 5 D C -1.211 175.271 176.300 0.303 0.000 1.008 5 D CA -0.604 53.534 54.000 0.230 0.000 0.939 5 D CB 1.352 42.375 40.800 0.373 0.000 1.170 5 D HN 0.215 nan 8.370 nan 0.000 0.468 6 V N -0.915 119.161 119.914 0.270 0.000 2.777 6 V HA 0.703 4.825 4.120 0.003 0.000 0.306 6 V C -1.082 175.056 176.094 0.073 0.000 1.112 6 V CA -0.820 61.587 62.300 0.179 0.000 0.917 6 V CB 1.747 33.606 31.823 0.060 0.000 1.018 6 V HN 0.493 nan 8.190 nan 0.000 0.426 7 K N 3.773 124.162 120.400 -0.018 0.000 2.502 7 K HA 0.723 5.044 4.320 0.003 0.000 0.257 7 K C -1.848 174.686 176.600 -0.111 0.000 0.938 7 K CA -0.424 55.806 56.287 -0.095 0.000 0.819 7 K CB 2.859 35.080 32.500 -0.466 0.000 1.333 7 K HN 0.614 nan 8.250 nan 0.000 0.434 8 F N 0.199 120.124 119.950 -0.042 0.000 2.523 8 F HA 0.410 4.938 4.527 0.002 0.000 0.329 8 F C 1.502 177.292 175.800 -0.017 0.000 1.061 8 F CA 0.599 58.592 58.000 -0.012 0.000 0.967 8 F CB 1.588 40.580 39.000 -0.013 0.000 1.218 8 F HN 0.852 nan 8.300 nan 0.000 0.480 9 G N 2.024 110.941 108.800 0.195 0.000 2.704 9 G HA2 -0.550 3.412 3.960 0.003 0.000 0.344 9 G HA3 -0.550 3.412 3.960 0.003 0.000 0.344 9 G C 1.269 176.212 174.900 0.071 0.000 1.200 9 G CA 1.503 46.676 45.100 0.122 0.000 0.962 9 G HN 0.822 nan 8.290 nan 0.000 0.552 10 N N 0.938 119.670 118.700 0.054 0.000 2.007 10 N HA -0.109 4.632 4.740 0.003 0.000 0.197 10 N C 1.848 177.367 175.510 0.016 0.000 1.050 10 N CA 2.636 55.703 53.050 0.028 0.000 0.856 10 N CB -0.380 38.117 38.487 0.016 0.000 1.050 10 N HN 0.542 nan 8.380 nan 0.000 0.423 11 D N 0.008 120.412 120.400 0.005 0.000 2.149 11 D HA -0.115 4.527 4.640 0.003 0.000 0.198 11 D C 1.867 178.125 176.300 -0.070 0.000 0.990 11 D CA 1.334 55.308 54.000 -0.045 0.000 0.839 11 D CB -0.797 39.963 40.800 -0.066 0.000 0.948 11 D HN 0.487 nan 8.370 nan 0.000 0.460 12 A N 1.304 124.106 122.820 -0.030 0.000 1.834 12 A HA -0.211 4.111 4.320 0.003 0.000 0.216 12 A C 2.189 179.802 177.584 0.049 0.000 1.203 12 A CA 1.667 53.716 52.037 0.019 0.000 0.621 12 A CB -0.628 18.396 19.000 0.041 0.000 0.841 12 A HN 0.115 nan 8.150 nan 0.000 0.446 13 R N -0.816 119.708 120.500 0.040 0.000 2.120 13 R HA -0.050 4.292 4.340 0.003 0.000 0.234 13 R C 1.998 178.318 176.300 0.034 0.000 1.123 13 R CA 1.216 57.340 56.100 0.040 0.000 0.975 13 R CB -0.493 29.827 30.300 0.034 0.000 0.866 13 R HN 0.412 nan 8.270 nan 0.000 0.446 14 V N 1.301 121.229 119.914 0.024 0.000 2.307 14 V HA -0.225 3.897 4.120 0.003 0.000 0.245 14 V C 2.311 178.421 176.094 0.028 0.000 1.045 14 V CA 1.585 63.896 62.300 0.019 0.000 1.024 14 V CB -0.316 31.511 31.823 0.006 0.000 0.651 14 V HN 0.200 nan 8.190 nan 0.000 0.449 15 K N -0.463 119.957 120.400 0.034 0.000 2.026 15 K HA -0.145 4.177 4.320 0.003 0.000 0.208 15 K C 2.157 178.811 176.600 0.089 0.000 1.048 15 K CA 1.756 58.084 56.287 0.068 0.000 0.929 15 K CB -0.556 32.002 32.500 0.097 0.000 0.713 15 K HN 0.430 nan 8.250 nan 0.000 0.439 16 M N 0.779 120.436 119.600 0.095 0.000 2.089 16 M HA -0.248 4.233 4.480 0.003 0.000 0.257 16 M C 2.137 178.467 176.300 0.050 0.000 1.071 16 M CA 1.540 56.885 55.300 0.075 0.000 1.096 16 M CB -0.175 32.467 32.600 0.070 0.000 1.330 16 M HN 0.080 nan 8.290 nan 0.000 0.403 17 L N 0.629 121.877 121.223 0.042 0.000 2.017 17 L HA -0.199 4.143 4.340 0.003 0.000 0.208 17 L C 2.339 179.228 176.870 0.031 0.000 1.073 17 L CA 1.918 56.778 54.840 0.032 0.000 0.745 17 L CB -0.701 41.374 42.059 0.027 0.000 0.894 17 L HN 0.276 nan 8.230 nan 0.000 0.432 18 R N -0.637 119.883 120.500 0.034 0.000 2.091 18 R HA -0.146 4.196 4.340 0.003 0.000 0.238 18 R C 2.211 178.530 176.300 0.032 0.000 1.136 18 R CA 1.267 57.386 56.100 0.031 0.000 0.959 18 R CB -1.106 29.214 30.300 0.034 0.000 0.856 18 R HN 0.594 nan 8.270 nan 0.000 0.437 19 G N 0.597 109.420 108.800 0.038 0.000 2.421 19 G HA2 -0.229 3.733 3.960 0.003 0.000 0.216 19 G HA3 -0.229 3.733 3.960 0.003 0.000 0.216 19 G C 1.497 176.411 174.900 0.024 0.000 1.171 19 G CA 0.816 45.936 45.100 0.032 0.000 0.775 19 G HN 0.135 nan 8.290 nan 0.000 0.543 20 V N 1.386 121.315 119.914 0.026 0.000 2.287 20 V HA -0.267 3.855 4.120 0.003 0.000 0.248 20 V C 2.612 178.719 176.094 0.021 0.000 1.053 20 V CA 2.358 64.671 62.300 0.022 0.000 1.027 20 V CB -0.794 31.044 31.823 0.024 0.000 0.646 20 V HN 0.404 nan 8.190 nan 0.000 0.447 21 N N -0.256 118.456 118.700 0.021 0.000 2.084 21 N HA -0.159 4.583 4.740 0.003 0.000 0.190 21 N C 1.712 177.233 175.510 0.018 0.000 1.030 21 N CA 1.520 54.581 53.050 0.019 0.000 0.849 21 N CB -0.380 38.119 38.487 0.019 0.000 1.012 21 N HN 0.266 nan 8.380 nan 0.000 0.423 22 V N 1.211 121.136 119.914 0.018 0.000 2.324 22 V HA -0.202 3.920 4.120 0.003 0.000 0.250 22 V C 2.154 178.257 176.094 0.015 0.000 1.060 22 V CA 1.272 63.582 62.300 0.017 0.000 1.042 22 V CB -0.518 31.315 31.823 0.018 0.000 0.650 22 V HN 0.381 nan 8.190 nan 0.000 0.450 23 L N 0.299 121.530 121.223 0.015 0.000 1.993 23 L HA -0.037 4.305 4.340 0.003 0.000 0.206 23 L C 2.500 179.379 176.870 0.014 0.000 1.074 23 L CA 2.769 57.617 54.840 0.013 0.000 0.746 23 L CB -1.429 40.637 42.059 0.012 0.000 0.896 23 L HN 0.316 nan 8.230 nan 0.000 0.435 24 A N -0.689 122.141 122.820 0.016 0.000 1.929 24 A HA -0.163 4.159 4.320 0.003 0.000 0.216 24 A C 1.830 179.425 177.584 0.017 0.000 1.176 24 A CA 1.433 53.481 52.037 0.018 0.000 0.628 24 A CB -0.497 18.515 19.000 0.020 0.000 0.816 24 A HN 0.528 nan 8.150 nan 0.000 0.444 25 D N 0.212 120.621 120.400 0.016 0.000 2.224 25 D HA 0.023 4.664 4.640 0.003 0.000 0.205 25 D C 2.136 178.444 176.300 0.013 0.000 0.965 25 D CA 1.233 55.241 54.000 0.014 0.000 0.852 25 D CB -0.259 40.549 40.800 0.014 0.000 0.947 25 D HN 0.430 nan 8.370 nan 0.000 0.494 26 A N 0.703 123.530 122.820 0.013 0.000 1.841 26 A HA -0.107 4.214 4.320 0.003 0.000 0.214 26 A C 2.493 180.084 177.584 0.012 0.000 1.195 26 A CA 0.971 53.015 52.037 0.011 0.000 0.611 26 A CB -0.870 18.136 19.000 0.011 0.000 0.835 26 A HN 0.108 nan 8.150 nan 0.000 0.443 27 V N 0.383 120.305 119.914 0.014 0.000 2.453 27 V HA -0.319 3.803 4.120 0.003 0.000 0.252 27 V C 2.438 178.541 176.094 0.016 0.000 1.068 27 V CA 2.452 64.761 62.300 0.015 0.000 1.070 27 V CB -0.742 31.091 31.823 0.017 0.000 0.664 27 V HN 0.554 nan 8.190 nan 0.000 0.461 28 K N 0.026 120.436 120.400 0.016 0.000 2.211 28 K HA -0.133 4.189 4.320 0.003 0.000 0.204 28 K C 1.804 178.413 176.600 0.014 0.000 1.047 28 K CA 1.547 57.844 56.287 0.016 0.000 0.935 28 K CB -0.288 32.222 32.500 0.016 0.000 0.728 28 K HN 0.613 nan 8.250 nan 0.000 0.452 29 V N -0.948 118.973 119.914 0.012 0.000 3.444 29 V HA -0.057 4.064 4.120 0.003 0.000 0.271 29 V C 1.454 177.554 176.094 0.010 0.000 1.188 29 V CA 1.665 63.971 62.300 0.011 0.000 1.168 29 V CB -0.817 31.012 31.823 0.009 0.000 0.810 29 V HN 0.317 nan 8.190 nan 0.000 0.500 30 T N -2.851 111.709 114.554 0.011 0.000 3.023 30 T HA 0.345 4.697 4.350 0.003 0.000 0.253 30 T C 0.392 175.099 174.700 0.011 0.000 1.038 30 T CA -0.136 61.970 62.100 0.010 0.000 0.962 30 T CB 0.129 69.003 68.868 0.010 0.000 1.018 30 T HN 0.348 nan 8.240 nan 0.000 0.521 31 L N 2.793 124.023 121.223 0.013 0.000 2.367 31 L HA 0.601 4.942 4.340 0.003 0.000 0.275 31 L C 0.793 177.670 176.870 0.012 0.000 1.129 31 L CA 1.519 56.367 54.840 0.014 0.000 0.839 31 L CB -0.214 41.855 42.059 0.017 0.000 1.133 31 L HN 0.689 nan 8.230 nan 0.000 0.453 32 G N 4.638 113.445 108.800 0.010 0.000 2.760 32 G HA2 -0.173 3.789 3.960 0.003 0.000 0.246 32 G HA3 -0.173 3.789 3.960 0.003 0.000 0.246 32 G C -2.247 172.654 174.900 0.002 0.000 1.359 32 G CA -0.267 44.837 45.100 0.007 0.000 0.861 32 G HN 0.561 nan 8.290 nan 0.000 0.541 33 P HA 0.007 nan 4.420 nan 0.000 0.218 33 P C 1.270 178.566 177.300 -0.007 0.000 1.152 33 P CA 1.524 64.619 63.100 -0.009 0.000 0.826 33 P CB 0.006 31.694 31.700 -0.019 0.000 0.790 34 K N 0.014 120.412 120.400 -0.003 0.000 2.525 34 K HA 0.146 4.467 4.320 0.003 0.000 0.192 34 K C 1.391 177.993 176.600 0.003 0.000 1.029 34 K CA 0.011 56.298 56.287 0.000 0.000 1.029 34 K CB -0.293 32.210 32.500 0.005 0.000 0.814 34 K HN 0.122 nan 8.250 nan 0.000 0.503 35 G N 1.553 110.355 108.800 0.004 0.000 2.527 35 G HA2 0.137 4.099 3.960 0.003 0.000 0.248 35 G HA3 0.137 4.099 3.960 0.003 0.000 0.248 35 G C -0.099 174.804 174.900 0.004 0.000 1.231 35 G CA -0.457 44.647 45.100 0.006 0.000 0.838 35 G HN 0.157 nan 8.290 nan 0.000 0.570 36 R N 0.320 120.823 120.500 0.005 0.000 2.917 36 R HA 0.458 4.800 4.340 0.003 0.000 0.220 36 R C -0.702 175.600 176.300 0.003 0.000 1.485 36 R CA -0.952 55.150 56.100 0.003 0.000 1.037 36 R CB 0.593 30.896 30.300 0.004 0.000 1.929 36 R HN 0.457 nan 8.270 nan 0.000 0.526 37 N N -0.846 117.855 118.700 0.002 0.000 2.381 37 N HA 0.530 5.272 4.740 0.003 0.000 0.294 37 N C -1.473 174.038 175.510 0.002 0.000 1.216 37 N CA -0.678 52.373 53.050 0.001 0.000 0.803 37 N CB 2.178 40.665 38.487 -0.001 0.000 1.372 37 N HN 0.153 nan 8.380 nan 0.000 0.500 38 V N 0.421 120.336 119.914 0.001 0.000 2.876 38 V HA 0.568 4.690 4.120 0.003 0.000 0.312 38 V C -0.560 175.532 176.094 -0.003 0.000 1.085 38 V CA -0.779 61.522 62.300 0.001 0.000 0.945 38 V CB 2.212 34.037 31.823 0.003 0.000 1.017 38 V HN 0.336 nan 8.190 nan 0.000 0.428 39 V N 4.854 124.765 119.914 -0.005 0.000 2.581 39 V HA 0.600 4.721 4.120 0.003 0.000 0.303 39 V C -0.432 175.655 176.094 -0.012 0.000 1.041 39 V CA -0.567 61.727 62.300 -0.010 0.000 0.907 39 V CB 1.750 33.566 31.823 -0.012 0.000 0.994 39 V HN 0.631 nan 8.190 nan 0.000 0.442 40 L N 2.850 124.062 121.223 -0.018 0.000 2.354 40 L HA 0.637 4.979 4.340 0.003 0.000 0.269 40 L C -0.683 176.162 176.870 -0.042 0.000 1.005 40 L CA -0.565 54.262 54.840 -0.022 0.000 0.819 40 L CB 2.187 44.235 42.059 -0.018 0.000 1.311 40 L HN 0.551 nan 8.230 nan 0.000 0.423 41 D N 2.225 122.598 120.400 -0.046 0.000 2.193 41 D HA 0.293 4.934 4.640 0.003 0.000 0.244 41 D C -0.830 175.388 176.300 -0.137 0.000 1.064 41 D CA -0.312 53.640 54.000 -0.080 0.000 0.845 41 D CB 1.546 42.315 40.800 -0.052 0.000 1.148 41 D HN 0.440 nan 8.370 nan 0.000 0.464 42 K N 2.089 122.322 120.400 -0.278 0.000 2.992 42 K HA 0.094 4.416 4.320 0.003 0.000 0.178 42 K C 0.962 177.070 176.600 -0.820 0.000 1.122 42 K CA -0.215 55.673 56.287 -0.665 0.000 0.926 42 K CB 0.883 32.961 32.500 -0.702 0.000 1.121 42 K HN 0.317 nan 8.250 nan 0.000 0.610 43 S N 0.299 115.717 115.700 -0.470 0.000 2.493 43 S HA -0.174 4.298 4.470 0.003 0.000 0.243 43 S C 1.591 176.085 174.600 -0.176 0.000 0.991 43 S CA 0.736 58.792 58.200 -0.240 0.000 0.957 43 S CB -0.704 62.452 63.200 -0.072 0.000 0.756 43 S HN 0.569 nan 8.310 nan 0.000 0.521 44 F N 0.709 120.658 119.950 -0.001 0.000 2.615 44 F HA 0.550 5.078 4.527 0.002 0.000 0.297 44 F C 1.577 177.376 175.800 -0.001 0.000 1.124 44 F CA -0.214 57.785 58.000 -0.001 0.000 1.451 44 F CB -0.766 38.233 39.000 -0.002 0.000 1.103 44 F HN 0.262 nan 8.300 nan 0.000 0.569 45 G N 0.179 108.798 108.800 -0.300 0.000 2.887 45 G HA2 0.656 4.618 3.960 0.003 0.000 0.210 45 G HA3 0.656 4.618 3.960 0.003 0.000 0.210 45 G C -0.906 173.894 174.900 -0.167 0.000 1.964 45 G CA -0.030 44.982 45.100 -0.145 0.000 0.738 45 G HN 0.509 nan 8.290 nan 0.000 0.790 46 A N -0.155 122.550 122.820 -0.191 0.000 2.488 46 A HA 0.787 5.108 4.320 0.003 0.000 0.298 46 A C -2.974 174.513 177.584 -0.162 0.000 1.044 46 A CA -1.017 50.932 52.037 -0.147 0.000 0.693 46 A CB 1.384 20.335 19.000 -0.083 0.000 1.272 46 A HN 0.271 nan 8.150 nan 0.000 0.402 47 P HA 0.369 nan 4.420 nan 0.000 0.269 47 P C -0.253 177.004 177.300 -0.072 0.000 1.211 47 P CA 0.480 63.517 63.100 -0.105 0.000 0.781 47 P CB 0.571 32.223 31.700 -0.080 0.000 0.877 48 T N 1.106 115.627 114.554 -0.055 0.000 3.012 48 T HA 0.430 4.782 4.350 0.003 0.000 0.330 48 T C -0.542 174.142 174.700 -0.026 0.000 1.321 48 T CA -0.383 61.695 62.100 -0.037 0.000 1.067 48 T CB 0.576 69.422 68.868 -0.036 0.000 1.235 48 T HN 0.051 nan 8.240 nan 0.000 0.479 49 I N 2.116 122.674 120.570 -0.018 0.000 2.428 49 I HA 0.570 4.741 4.170 0.003 0.000 0.289 49 I C 0.805 176.917 176.117 -0.008 0.000 1.019 49 I CA -0.004 61.289 61.300 -0.012 0.000 1.351 49 I CB 1.449 39.443 38.000 -0.010 0.000 1.412 49 I HN 0.497 nan 8.210 nan 0.000 0.513 50 T N 3.861 118.413 114.554 -0.004 0.000 2.906 50 T HA 0.428 4.780 4.350 0.003 0.000 0.295 50 T C 0.307 175.009 174.700 0.003 0.000 1.075 50 T CA -0.583 61.518 62.100 0.001 0.000 1.005 50 T CB 1.387 70.258 68.868 0.004 0.000 1.136 50 T HN 0.730 nan 8.240 nan 0.000 0.498 51 K N 0.765 121.168 120.400 0.006 0.000 2.402 51 K HA 0.215 4.537 4.320 0.003 0.000 0.203 51 K C -0.308 176.300 176.600 0.012 0.000 1.077 51 K CA -0.134 56.158 56.287 0.008 0.000 1.051 51 K CB 0.430 32.933 32.500 0.006 0.000 0.907 51 K HN 0.640 nan 8.250 nan 0.000 0.554 52 D N -1.181 119.228 120.400 0.015 0.000 2.210 52 D HA 0.141 4.783 4.640 0.003 0.000 0.249 52 D C 1.127 177.438 176.300 0.018 0.000 1.078 52 D CA -0.213 53.798 54.000 0.020 0.000 0.875 52 D CB 1.639 42.454 40.800 0.025 0.000 1.175 52 D HN 0.085 nan 8.370 nan 0.000 0.440 53 G N 2.185 110.997 108.800 0.021 0.000 2.422 53 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 53 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 53 G C 1.408 176.318 174.900 0.017 0.000 1.146 53 G CA 0.683 45.795 45.100 0.020 0.000 0.769 53 G HN 0.464 nan 8.290 nan 0.000 0.547 54 V N 0.663 120.588 119.914 0.018 0.000 2.548 54 V HA -0.101 4.020 4.120 0.003 0.000 0.249 54 V C 2.956 179.056 176.094 0.011 0.000 1.055 54 V CA 2.444 64.751 62.300 0.012 0.000 1.065 54 V CB -0.216 31.613 31.823 0.010 0.000 0.681 54 V HN 0.355 nan 8.190 nan 0.000 0.462 55 S N -0.217 115.492 115.700 0.014 0.000 2.368 55 S HA -0.169 4.303 4.470 0.003 0.000 0.225 55 S C 1.877 176.483 174.600 0.011 0.000 1.030 55 S CA 1.644 59.852 58.200 0.013 0.000 0.999 55 S CB -0.200 63.008 63.200 0.014 0.000 0.844 55 S HN 0.489 nan 8.310 nan 0.000 0.459 56 V N 2.039 121.959 119.914 0.010 0.000 2.307 56 V HA -0.177 3.945 4.120 0.003 0.000 0.245 56 V C 2.684 178.783 176.094 0.009 0.000 1.045 56 V CA 1.673 63.978 62.300 0.009 0.000 1.024 56 V CB -1.290 30.539 31.823 0.010 0.000 0.651 56 V HN 0.535 nan 8.190 nan 0.000 0.449 57 A N 0.007 122.832 122.820 0.009 0.000 1.883 57 A HA -0.258 4.064 4.320 0.003 0.000 0.217 57 A C 2.360 179.946 177.584 0.004 0.000 1.186 57 A CA 2.028 54.069 52.037 0.006 0.000 0.624 57 A CB -0.589 18.414 19.000 0.005 0.000 0.822 57 A HN 0.483 nan 8.150 nan 0.000 0.444 58 R N -0.598 119.905 120.500 0.004 0.000 2.139 58 R HA -0.121 4.220 4.340 0.003 0.000 0.243 58 R C 1.628 177.933 176.300 0.007 0.000 1.145 58 R CA 1.400 57.502 56.100 0.003 0.000 0.976 58 R CB -0.126 30.177 30.300 0.005 0.000 0.866 58 R HN 0.473 nan 8.270 nan 0.000 0.449 59 E N 0.020 120.227 120.200 0.012 0.000 2.442 59 E HA 0.025 4.377 4.350 0.003 0.000 0.195 59 E C 0.371 176.979 176.600 0.014 0.000 1.030 59 E CA 0.171 56.582 56.400 0.018 0.000 0.869 59 E CB 0.275 29.988 29.700 0.023 0.000 0.857 59 E HN 0.184 nan 8.360 nan 0.000 0.505 60 I N 1.727 122.302 120.570 0.008 0.000 2.588 60 I HA 0.104 4.276 4.170 0.003 0.000 0.283 60 I C 0.457 176.575 176.117 0.002 0.000 1.119 60 I CA 0.449 61.753 61.300 0.007 0.000 1.419 60 I CB 0.560 38.564 38.000 0.006 0.000 1.394 60 I HN -0.011 nan 8.210 nan 0.000 0.562 61 E N 5.681 125.882 120.200 0.002 0.000 2.378 61 E HA 0.423 4.775 4.350 0.003 0.000 0.283 61 E C -2.114 174.486 176.600 -0.001 0.000 0.979 61 E CA -0.644 55.754 56.400 -0.004 0.000 0.795 61 E CB 1.905 31.602 29.700 -0.006 0.000 1.221 61 E HN 0.247 nan 8.360 nan 0.000 0.428 62 L N 3.035 124.256 121.223 -0.004 0.000 2.323 62 L HA 0.343 4.685 4.340 0.003 0.000 0.265 62 L C 1.343 178.214 176.870 0.001 0.000 1.012 62 L CA -0.187 54.655 54.840 0.004 0.000 0.820 62 L CB 1.393 43.458 42.059 0.011 0.000 1.334 62 L HN 0.903 nan 8.230 nan 0.000 0.427 63 E N 0.462 120.668 120.200 0.010 0.000 2.072 63 E HA -0.160 4.192 4.350 0.003 0.000 0.191 63 E C 0.213 176.827 176.600 0.023 0.000 0.985 63 E CA 0.661 57.069 56.400 0.013 0.000 0.801 63 E CB 0.319 30.030 29.700 0.018 0.000 0.750 63 E HN 0.628 nan 8.360 nan 0.000 0.452 64 D N 0.659 121.084 120.400 0.041 0.000 2.346 64 D HA -0.046 4.596 4.640 0.003 0.000 0.260 64 D C 0.555 176.884 176.300 0.048 0.000 1.252 64 D CA -0.002 54.046 54.000 0.079 0.000 0.895 64 D CB 0.895 41.756 40.800 0.102 0.000 1.097 64 D HN -0.011 nan 8.370 nan 0.000 0.489 65 K N 3.435 123.834 120.400 -0.002 0.000 2.211 65 K HA -0.092 4.230 4.320 0.003 0.000 0.203 65 K C 1.664 178.082 176.600 -0.304 0.000 1.050 65 K CA 0.734 56.906 56.287 -0.191 0.000 0.945 65 K CB -0.166 32.142 32.500 -0.319 0.000 0.732 65 K HN 0.497 nan 8.250 nan 0.000 0.451 66 F N 1.598 121.545 119.950 -0.006 0.000 2.293 66 F HA -0.001 4.527 4.527 0.001 0.000 0.297 66 F C 2.169 177.967 175.800 -0.004 0.000 1.089 66 F CA 0.746 58.741 58.000 -0.007 0.000 1.377 66 F CB -0.132 38.866 39.000 -0.005 0.000 1.051 66 F HN 0.068 nan 8.300 nan 0.000 0.511 67 E N 0.118 120.409 120.200 0.151 0.000 2.072 67 E HA -0.203 4.149 4.350 0.003 0.000 0.190 67 E C 1.687 178.305 176.600 0.031 0.000 0.982 67 E CA 1.116 57.564 56.400 0.080 0.000 0.803 67 E CB -0.383 29.359 29.700 0.071 0.000 0.755 67 E HN 0.343 nan 8.360 nan 0.000 0.453 68 N N 1.103 119.804 118.700 0.002 0.000 2.069 68 N HA -0.183 4.558 4.740 0.003 0.000 0.191 68 N C 1.833 177.319 175.510 -0.040 0.000 1.031 68 N CA 1.484 54.518 53.050 -0.027 0.000 0.852 68 N CB -0.037 38.419 38.487 -0.052 0.000 1.018 68 N HN 0.055 nan 8.380 nan 0.000 0.423 69 M N -0.701 118.860 119.600 -0.065 0.000 2.108 69 M HA -0.083 4.399 4.480 0.003 0.000 0.261 69 M C 2.199 178.487 176.300 -0.020 0.000 1.066 69 M CA 1.807 57.070 55.300 -0.061 0.000 1.107 69 M CB -0.636 31.908 32.600 -0.093 0.000 1.356 69 M HN 0.360 nan 8.290 nan 0.000 0.406 70 G N -0.225 108.579 108.800 0.007 0.000 2.433 70 G HA2 -0.153 3.809 3.960 0.003 0.000 0.216 70 G HA3 -0.153 3.809 3.960 0.003 0.000 0.216 70 G C 1.619 176.524 174.900 0.009 0.000 1.186 70 G CA 0.989 46.100 45.100 0.017 0.000 0.779 70 G HN 0.548 nan 8.290 nan 0.000 0.543 71 A N -0.098 122.726 122.820 0.007 0.000 1.908 71 A HA -0.095 4.226 4.320 0.003 0.000 0.218 71 A C 2.399 179.980 177.584 -0.004 0.000 1.181 71 A CA 1.989 54.028 52.037 0.003 0.000 0.627 71 A CB -0.364 18.639 19.000 0.004 0.000 0.818 71 A HN 0.338 nan 8.150 nan 0.000 0.445 72 Q N -0.835 118.957 119.800 -0.014 0.000 2.119 72 Q HA -0.073 4.268 4.340 0.003 0.000 0.201 72 Q C 2.197 178.185 176.000 -0.019 0.000 0.972 72 Q CA 1.448 57.239 55.803 -0.021 0.000 0.847 72 Q CB -0.391 28.328 28.738 -0.032 0.000 0.903 72 Q HN 0.780 nan 8.270 nan 0.000 0.433 73 M N -0.227 119.364 119.600 -0.015 0.000 2.117 73 M HA -0.147 4.335 4.480 0.003 0.000 0.262 73 M C 2.218 178.515 176.300 -0.004 0.000 1.065 73 M CA 1.091 56.385 55.300 -0.010 0.000 1.114 73 M CB -0.227 32.371 32.600 -0.003 0.000 1.361 73 M HN -0.031 nan 8.290 nan 0.000 0.408 74 V N 0.397 120.312 119.914 0.002 0.000 2.515 74 V HA -0.250 3.872 4.120 0.003 0.000 0.250 74 V C 2.269 178.364 176.094 0.001 0.000 1.058 74 V CA 1.578 63.883 62.300 0.007 0.000 1.064 74 V CB -0.790 31.040 31.823 0.013 0.000 0.675 74 V HN 0.471 nan 8.190 nan 0.000 0.461 75 K N 0.233 120.629 120.400 -0.007 0.000 2.152 75 K HA -0.273 4.049 4.320 0.003 0.000 0.206 75 K C 2.156 178.740 176.600 -0.027 0.000 1.048 75 K CA 1.974 58.253 56.287 -0.014 0.000 0.933 75 K CB -0.023 32.468 32.500 -0.015 0.000 0.721 75 K HN 0.635 nan 8.250 nan 0.000 0.447 76 E N 0.094 120.274 120.200 -0.034 0.000 2.015 76 E HA -0.175 4.177 4.350 0.003 0.000 0.191 76 E C 1.896 178.451 176.600 -0.075 0.000 0.991 76 E CA 1.306 57.671 56.400 -0.058 0.000 0.802 76 E CB -0.103 29.564 29.700 -0.056 0.000 0.759 76 E HN 0.175 nan 8.360 nan 0.000 0.447 77 V N 0.749 120.643 119.914 -0.034 0.000 2.392 77 V HA -0.241 3.881 4.120 0.003 0.000 0.249 77 V C 2.168 178.268 176.094 0.009 0.000 1.059 77 V CA 2.275 64.575 62.300 0.000 0.000 1.051 77 V CB -0.536 31.325 31.823 0.064 0.000 0.658 77 V HN 0.461 nan 8.190 nan 0.000 0.455 78 A N -1.018 121.804 122.820 0.003 0.000 1.933 78 A HA -0.193 4.128 4.320 0.003 0.000 0.218 78 A C 2.537 180.113 177.584 -0.013 0.000 1.175 78 A CA 2.361 54.403 52.037 0.009 0.000 0.628 78 A CB -0.872 18.133 19.000 0.008 0.000 0.814 78 A HN 0.604 nan 8.150 nan 0.000 0.444 79 S N -1.016 114.653 115.700 -0.051 0.000 2.388 79 S HA -0.057 4.415 4.470 0.003 0.000 0.223 79 S C 1.942 176.464 174.600 -0.131 0.000 1.034 79 S CA 0.967 59.124 58.200 -0.072 0.000 0.963 79 S CB -0.177 62.980 63.200 -0.071 0.000 0.827 79 S HN 0.433 nan 8.310 nan 0.000 0.481 80 K N 1.869 122.113 120.400 -0.260 0.000 2.280 80 K HA 0.099 4.421 4.320 0.003 0.000 0.202 80 K C 2.072 178.442 176.600 -0.382 0.000 1.047 80 K CA 1.018 56.984 56.287 -0.534 0.000 0.942 80 K CB -0.896 30.960 32.500 -1.074 0.000 0.739 80 K HN 0.427 nan 8.250 nan 0.000 0.457 81 A N 2.082 124.876 122.820 -0.042 0.000 1.845 81 A HA -0.214 4.108 4.320 0.003 0.000 0.215 81 A C 2.169 179.801 177.584 0.080 0.000 1.195 81 A CA 1.796 53.942 52.037 0.181 0.000 0.616 81 A CB -0.778 18.326 19.000 0.173 0.000 0.832 81 A HN 0.447 nan 8.150 nan 0.000 0.443 82 N N -0.371 118.344 118.700 0.024 0.000 2.223 82 N HA -0.177 4.565 4.740 0.003 0.000 0.185 82 N C 0.649 176.140 175.510 -0.032 0.000 1.016 82 N CA 1.530 54.584 53.050 0.006 0.000 0.863 82 N CB -0.223 38.265 38.487 0.002 0.000 0.983 82 N HN 0.399 nan 8.380 nan 0.000 0.429 83 D N -0.236 120.133 120.400 -0.050 0.000 2.317 83 D HA -0.001 4.641 4.640 0.003 0.000 0.211 83 D C 1.147 177.423 176.300 -0.040 0.000 0.966 83 D CA 0.495 54.458 54.000 -0.063 0.000 0.876 83 D CB 0.253 40.999 40.800 -0.089 0.000 0.927 83 D HN 0.408 nan 8.370 nan 0.000 0.519 84 A N -0.501 122.322 122.820 0.004 0.000 2.211 84 A HA 0.598 4.920 4.320 0.003 0.000 0.208 84 A C 1.520 179.137 177.584 0.055 0.000 1.250 84 A CA 0.688 52.758 52.037 0.055 0.000 0.935 84 A CB 0.867 19.967 19.000 0.166 0.000 0.982 84 A HN 0.118 nan 8.150 nan 0.000 0.490 85 A N -2.698 120.155 122.820 0.054 0.000 2.736 85 A HA 0.485 4.807 4.320 0.003 0.000 0.222 85 A C 1.638 179.277 177.584 0.090 0.000 1.267 85 A CA 1.178 53.257 52.037 0.070 0.000 1.026 85 A CB -0.463 18.590 19.000 0.089 0.000 1.281 85 A HN 1.940 nan 8.150 nan 0.000 0.577 86 G N 0.403 109.235 108.800 0.053 0.000 4.655 86 G HA2 -0.347 3.615 3.960 0.003 0.000 0.220 86 G HA3 -0.347 3.615 3.960 0.003 0.000 0.220 86 G C 0.352 175.313 174.900 0.103 0.000 1.403 86 G CA 0.690 45.851 45.100 0.103 0.000 0.931 86 G HN 0.724 nan 8.290 nan 0.000 0.654 87 D N 1.208 121.671 120.400 0.105 0.000 2.451 87 D HA 0.498 5.140 4.640 0.003 0.000 0.259 87 D C 1.521 177.865 176.300 0.073 0.000 1.201 87 D CA 1.302 55.348 54.000 0.077 0.000 1.028 87 D CB 0.503 41.342 40.800 0.065 0.000 1.095 87 D HN 1.696 nan 8.370 nan 0.000 0.539 88 G N -0.486 108.351 108.800 0.060 0.000 2.176 88 G HA2 -0.319 3.642 3.960 0.003 0.000 0.253 88 G HA3 -0.319 3.642 3.960 0.003 0.000 0.253 88 G C 1.097 176.038 174.900 0.068 0.000 0.979 88 G CA 1.458 46.595 45.100 0.061 0.000 0.641 88 G HN 0.678 nan 8.290 nan 0.000 0.530 89 T N -2.087 112.503 114.554 0.061 0.000 2.622 89 T HA -0.136 4.215 4.350 0.003 0.000 0.266 89 T C 2.220 176.948 174.700 0.047 0.000 1.047 89 T CA 2.682 64.814 62.100 0.054 0.000 1.159 89 T CB -0.885 68.008 68.868 0.041 0.000 0.863 89 T HN 0.349 nan 8.240 nan 0.000 0.422 90 T N 1.825 116.402 114.554 0.038 0.000 2.746 90 T HA -0.084 4.268 4.350 0.003 0.000 0.267 90 T C 2.279 177.000 174.700 0.035 0.000 1.039 90 T CA 1.827 63.947 62.100 0.033 0.000 1.142 90 T CB -0.999 67.885 68.868 0.027 0.000 0.866 90 T HN 0.568 nan 8.240 nan 0.000 0.444 91 T N 2.189 116.766 114.554 0.038 0.000 2.684 91 T HA -0.076 4.276 4.350 0.003 0.000 0.267 91 T C 2.428 177.152 174.700 0.042 0.000 1.036 91 T CA 1.247 63.368 62.100 0.036 0.000 1.148 91 T CB -0.626 68.263 68.868 0.034 0.000 0.863 91 T HN 0.443 nan 8.240 nan 0.000 0.436 92 A N 1.423 124.278 122.820 0.059 0.000 1.902 92 A HA -0.139 4.183 4.320 0.003 0.000 0.217 92 A C 2.576 180.198 177.584 0.063 0.000 1.181 92 A CA 2.127 54.209 52.037 0.077 0.000 0.623 92 A CB -1.296 17.784 19.000 0.133 0.000 0.818 92 A HN 0.493 nan 8.150 nan 0.000 0.443 93 T N -0.464 114.121 114.554 0.052 0.000 2.746 93 T HA -0.105 4.247 4.350 0.003 0.000 0.267 93 T C 1.871 176.591 174.700 0.033 0.000 1.039 93 T CA 1.472 63.596 62.100 0.040 0.000 1.142 93 T CB -0.422 68.465 68.868 0.033 0.000 0.866 93 T HN 0.144 nan 8.240 nan 0.000 0.444 94 V N 1.474 121.407 119.914 0.031 0.000 2.295 94 V HA -0.128 3.993 4.120 0.003 0.000 0.246 94 V C 2.495 178.605 176.094 0.027 0.000 1.049 94 V CA 1.526 63.843 62.300 0.027 0.000 1.024 94 V CB -0.635 31.203 31.823 0.025 0.000 0.648 94 V HN 0.429 nan 8.190 nan 0.000 0.447 95 L N -0.204 121.036 121.223 0.029 0.000 2.046 95 L HA -0.169 4.173 4.340 0.003 0.000 0.208 95 L C 2.726 179.613 176.870 0.028 0.000 1.077 95 L CA 1.573 56.429 54.840 0.026 0.000 0.747 95 L CB -0.826 41.247 42.059 0.024 0.000 0.896 95 L HN 0.367 nan 8.230 nan 0.000 0.432 96 A N 0.717 123.558 122.820 0.035 0.000 1.865 96 A HA -0.299 4.023 4.320 0.003 0.000 0.217 96 A C 2.247 179.849 177.584 0.029 0.000 1.191 96 A CA 2.029 54.087 52.037 0.036 0.000 0.623 96 A CB -0.794 18.232 19.000 0.042 0.000 0.826 96 A HN 0.626 nan 8.150 nan 0.000 0.444 97 Q N -0.669 119.146 119.800 0.026 0.000 2.170 97 Q HA 0.035 4.377 4.340 0.003 0.000 0.203 97 Q C 1.936 177.949 176.000 0.021 0.000 0.976 97 Q CA 1.763 57.580 55.803 0.023 0.000 0.858 97 Q CB -0.512 28.239 28.738 0.022 0.000 0.907 97 Q HN 0.506 nan 8.270 nan 0.000 0.433 98 A N 1.396 124.229 122.820 0.021 0.000 1.872 98 A HA -0.042 4.280 4.320 0.003 0.000 0.214 98 A C 2.137 179.732 177.584 0.018 0.000 1.187 98 A CA 1.167 53.215 52.037 0.019 0.000 0.614 98 A CB -0.532 18.479 19.000 0.018 0.000 0.826 98 A HN 0.411 nan 8.150 nan 0.000 0.442 99 I N -0.304 120.278 120.570 0.019 0.000 2.315 99 I HA -0.241 3.931 4.170 0.003 0.000 0.248 99 I C 2.257 178.385 176.117 0.019 0.000 1.117 99 I CA 1.118 62.429 61.300 0.019 0.000 1.404 99 I CB -0.361 37.651 38.000 0.020 0.000 1.071 99 I HN 0.295 nan 8.210 nan 0.000 0.419 100 I N 0.415 120.997 120.570 0.021 0.000 2.127 100 I HA -0.296 3.876 4.170 0.003 0.000 0.241 100 I C 2.602 178.731 176.117 0.019 0.000 1.075 100 I CA 1.757 63.069 61.300 0.021 0.000 1.334 100 I CB -0.638 37.376 38.000 0.023 0.000 1.040 100 I HN 0.208 nan 8.210 nan 0.000 0.405 101 T N 0.129 114.694 114.554 0.019 0.000 2.674 101 T HA -0.151 4.201 4.350 0.003 0.000 0.265 101 T C 1.771 176.480 174.700 0.015 0.000 1.039 101 T CA 1.274 63.384 62.100 0.017 0.000 1.150 101 T CB -0.189 68.689 68.868 0.016 0.000 0.864 101 T HN 0.292 nan 8.240 nan 0.000 0.427 102 E N 0.560 120.768 120.200 0.015 0.000 2.285 102 E HA 0.052 4.404 4.350 0.003 0.000 0.194 102 E C 2.438 179.046 176.600 0.013 0.000 0.997 102 E CA 0.637 57.045 56.400 0.013 0.000 0.845 102 E CB -0.516 29.191 29.700 0.012 0.000 0.782 102 E HN 0.577 nan 8.360 nan 0.000 0.491 103 G N 1.161 109.969 108.800 0.015 0.000 2.396 103 G HA2 -0.142 3.819 3.960 0.003 0.000 0.214 103 G HA3 -0.142 3.819 3.960 0.003 0.000 0.214 103 G C 1.732 176.641 174.900 0.016 0.000 1.166 103 G CA 0.073 45.182 45.100 0.015 0.000 0.793 103 G HN 0.138 nan 8.290 nan 0.000 0.533 104 L N 0.348 121.581 121.223 0.017 0.000 2.042 104 L HA -0.097 4.245 4.340 0.003 0.000 0.210 104 L C 2.803 179.682 176.870 0.015 0.000 1.076 104 L CA 1.621 56.472 54.840 0.018 0.000 0.749 104 L CB -0.321 41.750 42.059 0.019 0.000 0.893 104 L HN 0.241 nan 8.230 nan 0.000 0.432 105 K N 0.273 120.681 120.400 0.014 0.000 2.152 105 K HA -0.221 4.101 4.320 0.003 0.000 0.206 105 K C 2.034 178.641 176.600 0.011 0.000 1.048 105 K CA 1.435 57.729 56.287 0.012 0.000 0.933 105 K CB -0.029 32.477 32.500 0.011 0.000 0.721 105 K HN 0.311 nan 8.250 nan 0.000 0.447 106 A N 0.347 123.174 122.820 0.012 0.000 1.874 106 A HA -0.043 4.279 4.320 0.003 0.000 0.214 106 A C 2.200 179.792 177.584 0.012 0.000 1.189 106 A CA 1.175 53.219 52.037 0.011 0.000 0.615 106 A CB -0.516 18.490 19.000 0.011 0.000 0.830 106 A HN 0.139 nan 8.150 nan 0.000 0.443 107 V N 0.082 120.004 119.914 0.014 0.000 2.287 107 V HA -0.284 3.838 4.120 0.003 0.000 0.248 107 V C 2.973 179.077 176.094 0.016 0.000 1.053 107 V CA 2.143 64.453 62.300 0.016 0.000 1.027 107 V CB -1.098 30.737 31.823 0.020 0.000 0.646 107 V HN 0.598 nan 8.190 nan 0.000 0.447 108 A N -0.712 122.117 122.820 0.015 0.000 2.067 108 A HA 0.176 4.497 4.320 0.003 0.000 0.217 108 A C 2.310 179.900 177.584 0.010 0.000 1.156 108 A CA 1.423 53.468 52.037 0.013 0.000 0.683 108 A CB -0.432 18.576 19.000 0.013 0.000 0.808 108 A HN 0.540 nan 8.150 nan 0.000 0.455 109 A N -1.418 121.407 122.820 0.010 0.000 1.929 109 A HA 0.373 4.695 4.320 0.003 0.000 0.216 109 A C 1.769 179.358 177.584 0.008 0.000 1.176 109 A CA 1.791 53.833 52.037 0.008 0.000 0.628 109 A CB -0.459 18.546 19.000 0.007 0.000 0.816 109 A HN 1.600 nan 8.150 nan 0.000 0.444 110 G N -3.023 105.782 108.800 0.009 0.000 2.789 110 G HA2 0.027 3.989 3.960 0.003 0.000 0.218 110 G HA3 0.027 3.989 3.960 0.003 0.000 0.218 110 G C -0.089 174.817 174.900 0.010 0.000 0.980 110 G CA -0.087 45.019 45.100 0.010 0.000 0.848 110 G HN 0.172 nan 8.290 nan 0.000 0.591 111 M N 1.533 121.139 119.600 0.010 0.000 2.245 111 M HA 0.320 4.802 4.480 0.003 0.000 0.344 111 M C 0.675 176.983 176.300 0.012 0.000 1.170 111 M CA -0.570 54.736 55.300 0.010 0.000 1.135 111 M CB 0.352 32.958 32.600 0.010 0.000 1.574 111 M HN 0.232 nan 8.290 nan 0.000 0.452 112 N N 3.929 122.636 118.700 0.012 0.000 2.414 112 N HA 0.038 4.780 4.740 0.003 0.000 0.268 112 N C -2.075 173.444 175.510 0.014 0.000 1.286 112 N CA -1.198 51.860 53.050 0.013 0.000 0.896 112 N CB 0.566 39.060 38.487 0.012 0.000 1.093 112 N HN 0.284 nan 8.380 nan 0.000 0.480 113 P HA -0.157 nan 4.420 nan 0.000 0.216 113 P C 1.280 178.589 177.300 0.016 0.000 1.150 113 P CA 1.145 64.255 63.100 0.017 0.000 0.837 113 P CB 0.117 31.829 31.700 0.021 0.000 0.786 114 M N -0.748 118.861 119.600 0.015 0.000 2.254 114 M HA -0.070 4.411 4.480 0.003 0.000 0.265 114 M C 1.228 177.535 176.300 0.012 0.000 1.066 114 M CA 1.704 57.012 55.300 0.014 0.000 1.123 114 M CB -0.937 31.671 32.600 0.014 0.000 1.388 114 M HN -0.252 nan 8.290 nan 0.000 0.425 115 D N -0.316 120.091 120.400 0.012 0.000 2.183 115 D HA -0.056 4.586 4.640 0.003 0.000 0.203 115 D C 2.045 178.351 176.300 0.010 0.000 0.969 115 D CA 1.025 55.031 54.000 0.010 0.000 0.842 115 D CB -0.156 40.650 40.800 0.009 0.000 0.957 115 D HN 0.367 nan 8.370 nan 0.000 0.484 116 L N 0.722 121.952 121.223 0.011 0.000 2.012 116 L HA -0.182 4.159 4.340 0.003 0.000 0.210 116 L C 2.540 179.417 176.870 0.012 0.000 1.073 116 L CA 1.203 56.050 54.840 0.012 0.000 0.748 116 L CB -0.324 41.742 42.059 0.013 0.000 0.891 116 L HN -0.034 nan 8.230 nan 0.000 0.431 117 K N 0.357 120.764 120.400 0.013 0.000 2.026 117 K HA -0.190 4.132 4.320 0.003 0.000 0.208 117 K C 2.299 178.905 176.600 0.011 0.000 1.048 117 K CA 1.389 57.684 56.287 0.013 0.000 0.929 117 K CB -0.000 32.508 32.500 0.014 0.000 0.713 117 K HN 0.168 nan 8.250 nan 0.000 0.439 118 R N -0.582 119.924 120.500 0.010 0.000 2.139 118 R HA -0.131 4.211 4.340 0.003 0.000 0.243 118 R C 2.367 178.671 176.300 0.007 0.000 1.145 118 R CA 1.416 57.521 56.100 0.009 0.000 0.976 118 R CB -0.396 29.909 30.300 0.008 0.000 0.866 118 R HN 0.371 nan 8.270 nan 0.000 0.449 119 G N 0.664 109.469 108.800 0.008 0.000 2.396 119 G HA2 -0.159 3.803 3.960 0.003 0.000 0.214 119 G HA3 -0.159 3.803 3.960 0.003 0.000 0.214 119 G C 1.426 176.330 174.900 0.006 0.000 1.166 119 G CA 0.253 45.357 45.100 0.006 0.000 0.793 119 G HN 0.127 nan 8.290 nan 0.000 0.533 120 I N 1.226 121.801 120.570 0.008 0.000 2.127 120 I HA -0.171 4.001 4.170 0.003 0.000 0.241 120 I C 2.356 178.477 176.117 0.005 0.000 1.075 120 I CA 1.394 62.699 61.300 0.007 0.000 1.334 120 I CB -0.181 37.825 38.000 0.011 0.000 1.040 120 I HN 0.041 nan 8.210 nan 0.000 0.405 121 D N 0.744 121.148 120.400 0.007 0.000 2.104 121 D HA -0.227 4.415 4.640 0.003 0.000 0.194 121 D C 2.068 178.370 176.300 0.002 0.000 0.994 121 D CA 1.261 55.264 54.000 0.005 0.000 0.830 121 D CB -0.307 40.497 40.800 0.008 0.000 0.959 121 D HN 0.251 nan 8.370 nan 0.000 0.452 122 K N 0.495 120.897 120.400 0.003 0.000 2.103 122 K HA -0.102 4.219 4.320 0.003 0.000 0.207 122 K C 1.922 178.521 176.600 -0.000 0.000 1.048 122 K CA 1.270 57.558 56.287 0.002 0.000 0.930 122 K CB -0.023 32.478 32.500 0.003 0.000 0.716 122 K HN 0.058 nan 8.250 nan 0.000 0.444 123 A N 0.446 123.266 122.820 0.000 0.000 1.930 123 A HA -0.066 4.256 4.320 0.003 0.000 0.217 123 A C 2.178 179.759 177.584 -0.005 0.000 1.175 123 A CA 1.301 53.338 52.037 -0.001 0.000 0.627 123 A CB -0.462 18.539 19.000 0.001 0.000 0.815 123 A HN 0.154 nan 8.150 nan 0.000 0.443 124 V N 0.099 120.009 119.914 -0.007 0.000 2.287 124 V HA -0.268 3.854 4.120 0.003 0.000 0.248 124 V C 2.766 178.850 176.094 -0.016 0.000 1.053 124 V CA 2.570 64.862 62.300 -0.014 0.000 1.027 124 V CB -1.442 30.372 31.823 -0.015 0.000 0.646 124 V HN 0.623 nan 8.190 nan 0.000 0.447 125 T N 0.642 115.190 114.554 -0.010 0.000 2.635 125 T HA -0.259 4.092 4.350 0.003 0.000 0.267 125 T C 2.068 176.763 174.700 -0.009 0.000 1.040 125 T CA 1.952 64.046 62.100 -0.009 0.000 1.156 125 T CB -0.604 68.262 68.868 -0.004 0.000 0.863 125 T HN 0.590 nan 8.240 nan 0.000 0.430 126 A N 1.566 124.382 122.820 -0.006 0.000 1.883 126 A HA 0.119 4.441 4.320 0.003 0.000 0.217 126 A C 2.694 180.274 177.584 -0.007 0.000 1.186 126 A CA 2.049 54.083 52.037 -0.005 0.000 0.624 126 A CB -1.254 17.745 19.000 -0.003 0.000 0.822 126 A HN 0.540 nan 8.150 nan 0.000 0.444 127 A N -0.739 122.075 122.820 -0.010 0.000 1.933 127 A HA 0.020 4.342 4.320 0.003 0.000 0.218 127 A C 2.239 179.813 177.584 -0.017 0.000 1.175 127 A CA 1.758 53.788 52.037 -0.012 0.000 0.628 127 A CB -0.893 18.099 19.000 -0.013 0.000 0.814 127 A HN 0.384 nan 8.150 nan 0.000 0.444 128 V N 0.229 120.129 119.914 -0.023 0.000 2.295 128 V HA -0.206 3.916 4.120 0.003 0.000 0.246 128 V C 2.576 178.659 176.094 -0.019 0.000 1.049 128 V CA 2.138 64.421 62.300 -0.028 0.000 1.024 128 V CB -0.647 31.155 31.823 -0.035 0.000 0.648 128 V HN 0.515 nan 8.190 nan 0.000 0.447 129 E N -0.305 119.887 120.200 -0.013 0.000 2.106 129 E HA -0.163 4.189 4.350 0.003 0.000 0.192 129 E C 2.283 178.879 176.600 -0.006 0.000 0.984 129 E CA 0.795 57.190 56.400 -0.009 0.000 0.806 129 E CB -0.206 29.490 29.700 -0.006 0.000 0.750 129 E HN 0.615 nan 8.360 nan 0.000 0.458 130 E N 0.697 120.894 120.200 -0.006 0.000 2.077 130 E HA -0.117 4.235 4.350 0.003 0.000 0.193 130 E C 2.391 178.989 176.600 -0.003 0.000 0.989 130 E CA 0.517 56.915 56.400 -0.003 0.000 0.800 130 E CB -0.220 29.479 29.700 -0.002 0.000 0.746 130 E HN 0.276 nan 8.360 nan 0.000 0.452 131 L N 0.650 121.869 121.223 -0.007 0.000 2.131 131 L HA -0.197 4.144 4.340 0.003 0.000 0.210 131 L C 2.351 179.217 176.870 -0.006 0.000 1.092 131 L CA 1.043 55.878 54.840 -0.007 0.000 0.759 131 L CB -0.185 41.865 42.059 -0.014 0.000 0.903 131 L HN -0.002 nan 8.230 nan 0.000 0.435 132 K N 0.097 120.493 120.400 -0.007 0.000 2.031 132 K HA -0.040 4.282 4.320 0.003 0.000 0.205 132 K C 2.179 178.778 176.600 -0.001 0.000 1.049 132 K CA 1.335 57.620 56.287 -0.005 0.000 0.939 132 K CB -0.482 32.015 32.500 -0.005 0.000 0.717 132 K HN 0.213 nan 8.250 nan 0.000 0.438 133 A N 0.090 122.910 122.820 -0.001 0.000 1.972 133 A HA -0.094 4.228 4.320 0.003 0.000 0.219 133 A C 1.662 179.248 177.584 0.003 0.000 1.169 133 A CA 1.326 53.363 52.037 0.001 0.000 0.635 133 A CB -0.359 18.641 19.000 0.001 0.000 0.810 133 A HN 0.168 nan 8.150 nan 0.000 0.446 134 L N -0.343 120.882 121.223 0.003 0.000 2.592 134 L HA 0.173 4.515 4.340 0.003 0.000 0.227 134 L C 1.207 178.080 176.870 0.006 0.000 1.127 134 L CA 0.439 55.283 54.840 0.006 0.000 0.884 134 L CB -0.070 41.993 42.059 0.008 0.000 1.065 134 L HN 0.194 nan 8.230 nan 0.000 0.457 135 S N 0.300 116.002 115.700 0.004 0.000 2.429 135 S HA 0.135 4.606 4.470 0.003 0.000 0.292 135 S C 0.134 174.737 174.600 0.005 0.000 1.183 135 S CA -0.466 57.736 58.200 0.004 0.000 1.088 135 S CB 0.221 63.422 63.200 0.002 0.000 1.018 135 S HN 0.090 nan 8.310 nan 0.000 0.511 136 V N 9.095 129.012 119.914 0.006 0.000 2.475 136 V HA 0.244 4.366 4.120 0.003 0.000 0.292 136 V C -1.736 174.361 176.094 0.005 0.000 1.003 136 V CA -0.647 61.656 62.300 0.005 0.000 1.120 136 V CB 0.062 31.888 31.823 0.006 0.000 0.937 136 V HN 0.958 nan 8.190 nan 0.000 0.476 137 P HA -0.226 nan 4.420 nan 0.000 0.015 137 P C 0.348 177.650 177.300 0.003 0.000 0.772 137 P CA 1.015 64.118 63.100 0.004 0.000 1.034 137 P CB -1.883 29.819 31.700 0.004 0.000 1.908 138 C N 0.834 120.136 119.300 0.004 0.000 2.531 138 C HA 0.141 4.603 4.460 0.003 0.000 0.401 138 C C 2.136 177.127 174.990 0.002 0.000 1.473 138 C CA 0.948 59.968 59.018 0.003 0.000 1.472 138 C CB -1.409 26.334 27.740 0.003 0.000 2.429 138 C HN 0.445 nan 8.230 nan 0.000 0.620 139 S N 2.652 118.352 115.700 0.001 0.000 2.492 139 S HA 0.163 4.635 4.470 0.003 0.000 0.218 139 S C -0.101 174.499 174.600 -0.000 0.000 1.016 139 S CA 0.277 58.477 58.200 0.001 0.000 0.916 139 S CB 0.016 63.217 63.200 0.001 0.000 0.791 139 S HN 0.994 nan 8.310 nan 0.000 0.513 140 D N -1.362 119.037 120.400 -0.001 0.000 2.725 140 D HA 0.289 4.931 4.640 0.003 0.000 0.292 140 D C 0.154 176.452 176.300 -0.003 0.000 1.288 140 D CA -0.591 53.407 54.000 -0.002 0.000 0.784 140 D CB 0.201 40.999 40.800 -0.003 0.000 1.308 140 D HN -0.223 nan 8.370 nan 0.000 0.429 141 S N -0.718 114.979 115.700 -0.005 0.000 2.400 141 S HA -0.178 4.293 4.470 0.003 0.000 0.232 141 S C 1.493 176.089 174.600 -0.007 0.000 1.025 141 S CA 1.305 59.501 58.200 -0.006 0.000 0.993 141 S CB -0.259 62.937 63.200 -0.007 0.000 0.808 141 S HN 0.503 nan 8.310 nan 0.000 0.478 142 K N 1.331 121.727 120.400 -0.007 0.000 2.062 142 K HA 0.052 4.374 4.320 0.003 0.000 0.205 142 K C 2.351 178.947 176.600 -0.008 0.000 1.051 142 K CA 0.934 57.216 56.287 -0.008 0.000 0.941 142 K CB -0.321 32.175 32.500 -0.008 0.000 0.719 142 K HN 0.305 nan 8.250 nan 0.000 0.440 143 A N 1.562 124.378 122.820 -0.006 0.000 1.908 143 A HA -0.165 4.157 4.320 0.003 0.000 0.218 143 A C 2.064 179.645 177.584 -0.005 0.000 1.181 143 A CA 1.468 53.502 52.037 -0.005 0.000 0.627 143 A CB -0.604 18.394 19.000 -0.002 0.000 0.818 143 A HN 0.316 nan 8.150 nan 0.000 0.445 144 I N -0.235 120.332 120.570 -0.005 0.000 2.127 144 I HA -0.319 3.853 4.170 0.003 0.000 0.241 144 I C 3.004 179.116 176.117 -0.009 0.000 1.075 144 I CA 1.222 62.519 61.300 -0.006 0.000 1.334 144 I CB -0.410 37.586 38.000 -0.006 0.000 1.040 144 I HN 0.361 nan 8.210 nan 0.000 0.405 145 A N 0.024 122.838 122.820 -0.010 0.000 1.940 145 A HA -0.284 4.037 4.320 0.003 0.000 0.219 145 A C 2.246 179.822 177.584 -0.013 0.000 1.176 145 A CA 1.784 53.813 52.037 -0.013 0.000 0.631 145 A CB -0.658 18.334 19.000 -0.013 0.000 0.814 145 A HN 0.499 nan 8.150 nan 0.000 0.446 146 Q N -0.474 119.319 119.800 -0.012 0.000 2.020 146 Q HA -0.137 4.204 4.340 0.003 0.000 0.202 146 Q C 2.243 178.237 176.000 -0.010 0.000 0.982 146 Q CA 2.229 58.024 55.803 -0.012 0.000 0.838 146 Q CB -0.521 28.210 28.738 -0.012 0.000 0.899 146 Q HN 0.749 nan 8.270 nan 0.000 0.423 147 V N -2.290 117.620 119.914 -0.007 0.000 2.626 147 V HA -0.056 4.066 4.120 0.003 0.000 0.252 147 V C 1.973 178.064 176.094 -0.006 0.000 1.067 147 V CA 1.905 64.202 62.300 -0.004 0.000 1.081 147 V CB -1.444 30.379 31.823 0.001 0.000 0.686 147 V HN 0.361 nan 8.190 nan 0.000 0.468 148 G N 0.273 109.067 108.800 -0.010 0.000 2.418 148 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 148 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 148 G C 1.569 176.460 174.900 -0.015 0.000 1.158 148 G CA 1.482 46.574 45.100 -0.015 0.000 0.771 148 G HN 0.491 nan 8.290 nan 0.000 0.545 149 T N 1.023 115.568 114.554 -0.014 0.000 2.951 149 T HA 0.005 4.357 4.350 0.003 0.000 0.268 149 T C 2.323 177.015 174.700 -0.013 0.000 1.073 149 T CA 0.435 62.526 62.100 -0.015 0.000 1.134 149 T CB -0.044 68.814 68.868 -0.017 0.000 0.884 149 T HN 0.102 nan 8.240 nan 0.000 0.479 150 I N 1.012 121.575 120.570 -0.011 0.000 2.142 150 I HA -0.133 4.039 4.170 0.003 0.000 0.240 150 I C 2.651 178.766 176.117 -0.004 0.000 1.078 150 I CA 1.162 62.457 61.300 -0.008 0.000 1.343 150 I CB -0.614 37.383 38.000 -0.006 0.000 1.046 150 I HN 0.150 nan 8.210 nan 0.000 0.405 151 S N -0.074 115.626 115.700 -0.002 0.000 2.345 151 S HA -0.081 4.391 4.470 0.003 0.000 0.220 151 S C 2.149 176.749 174.600 -0.001 0.000 1.031 151 S CA 1.141 59.342 58.200 0.003 0.000 0.996 151 S CB -0.440 62.763 63.200 0.004 0.000 0.882 151 S HN 0.435 nan 8.310 nan 0.000 0.445 152 A N 0.970 123.786 122.820 -0.008 0.000 2.248 152 A HA 0.136 4.458 4.320 0.003 0.000 0.210 152 A C 0.804 178.383 177.584 -0.009 0.000 1.174 152 A CA 0.736 52.766 52.037 -0.010 0.000 0.750 152 A CB -0.717 18.273 19.000 -0.016 0.000 0.780 152 A HN 0.784 nan 8.150 nan 0.000 0.478 153 N N -1.267 117.429 118.700 -0.008 0.000 2.825 153 N HA -0.186 4.556 4.740 0.003 0.000 0.253 153 N C 0.139 175.642 175.510 -0.012 0.000 1.097 153 N CA 0.636 53.681 53.050 -0.008 0.000 0.673 153 N CB -1.181 37.304 38.487 -0.004 0.000 0.923 153 N HN 0.435 nan 8.380 nan 0.000 0.561 154 S N -1.322 114.370 115.700 -0.015 0.000 2.765 154 S HA -0.191 4.281 4.470 0.003 0.000 0.266 154 S C -0.189 174.400 174.600 -0.018 0.000 1.302 154 S CA 0.987 59.176 58.200 -0.019 0.000 1.274 154 S CB -0.761 62.427 63.200 -0.020 0.000 1.559 154 S HN 0.713 nan 8.310 nan 0.000 0.658 155 D N 2.097 122.487 120.400 -0.016 0.000 2.455 155 D HA 0.164 4.806 4.640 0.003 0.000 0.234 155 D C 1.145 177.435 176.300 -0.017 0.000 1.224 155 D CA 0.150 54.141 54.000 -0.016 0.000 0.999 155 D CB 0.210 41.001 40.800 -0.015 0.000 1.072 155 D HN 0.512 nan 8.370 nan 0.000 0.514 156 E N 0.810 121.000 120.200 -0.017 0.000 2.160 156 E HA -0.167 4.184 4.350 0.003 0.000 0.195 156 E C 1.674 178.264 176.600 -0.016 0.000 0.991 156 E CA 1.356 57.746 56.400 -0.017 0.000 0.810 156 E CB 0.250 29.939 29.700 -0.018 0.000 0.742 156 E HN 0.581 nan 8.360 nan 0.000 0.466 157 T N -0.239 114.306 114.554 -0.016 0.000 2.701 157 T HA -0.118 4.234 4.350 0.003 0.000 0.263 157 T C 2.183 176.873 174.700 -0.017 0.000 1.040 157 T CA 1.028 63.118 62.100 -0.015 0.000 1.147 157 T CB -0.639 68.221 68.868 -0.014 0.000 0.865 157 T HN -0.039 nan 8.240 nan 0.000 0.426 158 V N 1.990 121.893 119.914 -0.018 0.000 2.407 158 V HA -0.026 4.096 4.120 0.003 0.000 0.248 158 V C 3.008 179.089 176.094 -0.022 0.000 1.055 158 V CA 1.845 64.133 62.300 -0.021 0.000 1.049 158 V CB -1.476 30.334 31.823 -0.022 0.000 0.662 158 V HN 0.684 nan 8.190 nan 0.000 0.455 159 G N 0.025 108.813 108.800 -0.020 0.000 2.433 159 G HA2 -0.335 3.627 3.960 0.003 0.000 0.216 159 G HA3 -0.335 3.627 3.960 0.003 0.000 0.216 159 G C 1.568 176.457 174.900 -0.018 0.000 1.186 159 G CA 1.213 46.302 45.100 -0.019 0.000 0.779 159 G HN 0.474 nan 8.290 nan 0.000 0.543 160 K N 0.090 120.480 120.400 -0.017 0.000 2.032 160 K HA -0.043 4.278 4.320 0.003 0.000 0.209 160 K C 2.315 178.905 176.600 -0.016 0.000 1.048 160 K CA 1.150 57.428 56.287 -0.015 0.000 0.927 160 K CB -0.707 31.785 32.500 -0.014 0.000 0.712 160 K HN 0.254 nan 8.250 nan 0.000 0.441 161 L N 0.499 121.711 121.223 -0.017 0.000 2.027 161 L HA 0.031 4.373 4.340 0.003 0.000 0.206 161 L C 2.123 178.981 176.870 -0.020 0.000 1.074 161 L CA 1.510 56.339 54.840 -0.018 0.000 0.745 161 L CB -0.323 41.725 42.059 -0.019 0.000 0.898 161 L HN 0.275 nan 8.230 nan 0.000 0.433 162 I N -0.810 119.746 120.570 -0.024 0.000 2.179 162 I HA -0.306 3.865 4.170 0.003 0.000 0.242 162 I C 2.540 178.645 176.117 -0.021 0.000 1.088 162 I CA 1.206 62.490 61.300 -0.027 0.000 1.357 162 I CB -0.596 37.383 38.000 -0.035 0.000 1.051 162 I HN 0.318 nan 8.210 nan 0.000 0.409 163 A N 0.276 123.085 122.820 -0.018 0.000 1.902 163 A HA -0.210 4.111 4.320 0.003 0.000 0.217 163 A C 2.227 179.804 177.584 -0.012 0.000 1.181 163 A CA 1.577 53.606 52.037 -0.014 0.000 0.623 163 A CB -0.534 18.459 19.000 -0.013 0.000 0.818 163 A HN 0.430 nan 8.150 nan 0.000 0.443 164 E N -0.336 119.856 120.200 -0.013 0.000 2.106 164 E HA -0.081 4.271 4.350 0.003 0.000 0.192 164 E C 2.329 178.923 176.600 -0.011 0.000 0.984 164 E CA 0.751 57.144 56.400 -0.011 0.000 0.806 164 E CB -0.259 29.434 29.700 -0.011 0.000 0.750 164 E HN 0.618 nan 8.360 nan 0.000 0.458 165 A N 1.334 124.147 122.820 -0.013 0.000 1.883 165 A HA -0.223 4.099 4.320 0.003 0.000 0.217 165 A C 2.179 179.757 177.584 -0.010 0.000 1.186 165 A CA 1.514 53.544 52.037 -0.013 0.000 0.624 165 A CB -0.476 18.514 19.000 -0.016 0.000 0.822 165 A HN 0.145 nan 8.150 nan 0.000 0.444 166 M N -0.944 118.649 119.600 -0.010 0.000 2.117 166 M HA -0.154 4.328 4.480 0.003 0.000 0.262 166 M C 2.032 178.328 176.300 -0.006 0.000 1.065 166 M CA 1.848 57.144 55.300 -0.007 0.000 1.114 166 M CB -0.598 31.998 32.600 -0.007 0.000 1.361 166 M HN 0.499 nan 8.290 nan 0.000 0.408 167 D N 0.626 121.022 120.400 -0.007 0.000 2.123 167 D HA -0.171 4.471 4.640 0.003 0.000 0.196 167 D C 1.730 178.027 176.300 -0.005 0.000 0.992 167 D CA 1.510 55.507 54.000 -0.006 0.000 0.833 167 D CB 0.220 41.017 40.800 -0.007 0.000 0.954 167 D HN 0.197 nan 8.370 nan 0.000 0.455 168 K N 0.217 120.613 120.400 -0.006 0.000 1.980 168 K HA -0.096 4.226 4.320 0.003 0.000 0.208 168 K C 2.118 178.715 176.600 -0.005 0.000 1.043 168 K CA 1.226 57.509 56.287 -0.006 0.000 0.938 168 K CB -0.680 31.816 32.500 -0.007 0.000 0.724 168 K HN 0.161 nan 8.250 nan 0.000 0.438 169 V N -2.154 117.757 119.914 -0.005 0.000 3.041 169 V HA 0.216 4.338 4.120 0.003 0.000 0.260 169 V C 0.935 177.027 176.094 -0.002 0.000 1.105 169 V CA 0.683 62.981 62.300 -0.004 0.000 1.125 169 V CB -1.252 30.569 31.823 -0.004 0.000 0.730 169 V HN 0.410 nan 8.190 nan 0.000 0.479 170 G N 0.670 109.468 108.800 -0.002 0.000 2.782 170 G HA2 -0.253 3.708 3.960 0.003 0.000 0.228 170 G HA3 -0.253 3.708 3.960 0.003 0.000 0.228 170 G C 0.208 175.107 174.900 -0.000 0.000 1.372 170 G CA 0.187 45.286 45.100 -0.001 0.000 0.862 170 G HN 0.421 nan 8.290 nan 0.000 0.547 171 K N 0.273 120.673 120.400 0.001 0.000 2.280 171 K HA -0.059 4.263 4.320 0.003 0.000 0.202 171 K C 1.453 178.054 176.600 0.003 0.000 1.047 171 K CA 1.802 58.090 56.287 0.002 0.000 0.942 171 K CB 0.046 32.547 32.500 0.002 0.000 0.739 171 K HN 0.602 nan 8.250 nan 0.000 0.457 172 E N -0.070 120.131 120.200 0.002 0.000 2.812 172 E HA 0.121 4.473 4.350 0.003 0.000 0.211 172 E C 0.008 176.608 176.600 0.001 0.000 0.986 172 E CA -0.485 55.916 56.400 0.002 0.000 1.119 172 E CB 1.389 31.089 29.700 0.001 0.000 1.046 172 E HN 0.190 nan 8.360 nan 0.000 0.474 173 G N 0.310 109.110 108.800 0.001 0.000 2.509 173 G HA2 0.545 4.506 3.960 0.003 0.000 0.328 173 G HA3 0.545 4.506 3.960 0.003 0.000 0.328 173 G C -0.582 174.318 174.900 0.001 0.000 1.194 173 G CA -0.354 44.746 45.100 0.000 0.000 0.967 173 G HN -0.004 nan 8.290 nan 0.000 0.488 174 V N 0.254 120.168 119.914 0.000 0.000 2.769 174 V HA 0.600 4.722 4.120 0.003 0.000 0.312 174 V C -0.413 175.680 176.094 -0.001 0.000 1.061 174 V CA -0.532 61.769 62.300 0.002 0.000 0.931 174 V CB 1.700 33.524 31.823 0.002 0.000 1.010 174 V HN 0.602 nan 8.190 nan 0.000 0.433 175 I N 2.666 123.235 120.570 -0.002 0.000 2.619 175 I HA 0.685 4.856 4.170 0.003 0.000 0.292 175 I C -0.101 176.011 176.117 -0.009 0.000 1.100 175 I CA -0.151 61.144 61.300 -0.009 0.000 1.043 175 I CB 2.597 40.588 38.000 -0.016 0.000 1.239 175 I HN 0.671 nan 8.210 nan 0.000 0.420 176 T N 3.393 117.941 114.554 -0.011 0.000 2.742 176 T HA 0.750 5.102 4.350 0.003 0.000 0.282 176 T C -1.103 173.588 174.700 -0.015 0.000 1.025 176 T CA -0.894 61.203 62.100 -0.006 0.000 1.020 176 T CB 2.493 71.362 68.868 0.002 0.000 1.317 176 T HN 0.392 nan 8.240 nan 0.000 0.538 177 V N -0.082 119.827 119.914 -0.008 0.000 3.000 177 V HA 0.675 4.797 4.120 0.003 0.000 0.300 177 V C -1.922 174.172 176.094 -0.000 0.000 1.251 177 V CA -0.334 61.959 62.300 -0.011 0.000 0.972 177 V CB 1.975 33.783 31.823 -0.025 0.000 1.065 177 V HN 0.974 nan 8.190 nan 0.000 0.431 178 E N 2.531 122.730 120.200 -0.002 0.000 2.456 178 E HA 0.375 4.726 4.350 0.003 0.000 0.278 178 E C -1.725 174.874 176.600 -0.001 0.000 1.034 178 E CA -1.023 55.378 56.400 0.002 0.000 0.846 178 E CB 1.517 31.218 29.700 0.002 0.000 1.460 178 E HN 0.747 nan 8.360 nan 0.000 0.463 179 D N 0.596 120.997 120.400 0.001 0.000 2.472 179 D HA 0.238 4.880 4.640 0.003 0.000 0.237 179 D C -0.146 176.151 176.300 -0.004 0.000 1.141 179 D CA 0.684 54.683 54.000 -0.001 0.000 0.875 179 D CB 0.853 41.654 40.800 0.001 0.000 1.192 179 D HN 0.469 nan 8.370 nan 0.000 0.450 180 G N -0.698 108.099 108.800 -0.005 0.000 2.453 180 G HA2 0.424 4.385 3.960 0.003 0.000 0.323 180 G HA3 0.424 4.385 3.960 0.003 0.000 0.323 180 G C 0.027 174.923 174.900 -0.006 0.000 1.198 180 G CA -0.776 44.319 45.100 -0.007 0.000 0.959 180 G HN 0.351 nan 8.290 nan 0.000 0.482 181 T N -1.359 113.190 114.554 -0.007 0.000 4.058 181 T HA 0.572 4.924 4.350 0.003 0.000 0.252 181 T C 0.653 175.349 174.700 -0.007 0.000 1.264 181 T CA 0.095 62.191 62.100 -0.007 0.000 1.094 181 T CB -0.182 68.682 68.868 -0.007 0.000 1.316 181 T HN 1.449 nan 8.240 nan 0.000 0.872 182 G N 0.428 109.224 108.800 -0.007 0.000 2.338 182 G HA2 0.359 4.321 3.960 0.003 0.000 0.295 182 G HA3 0.359 4.321 3.960 0.003 0.000 0.295 182 G C -0.215 174.680 174.900 -0.007 0.000 1.461 182 G CA -1.076 44.020 45.100 -0.007 0.000 0.817 182 G HN 0.318 nan 8.290 nan 0.000 0.556 183 L N -0.138 121.081 121.223 -0.007 0.000 2.627 183 L HA 0.224 4.566 4.340 0.003 0.000 0.233 183 L C 0.216 177.081 176.870 -0.008 0.000 1.144 183 L CA 0.484 55.320 54.840 -0.007 0.000 0.892 183 L CB -0.429 41.626 42.059 -0.007 0.000 1.039 183 L HN 0.498 nan 8.230 nan 0.000 0.442 184 Q N -1.455 118.340 119.800 -0.008 0.000 2.295 184 Q HA 0.355 4.697 4.340 0.003 0.000 0.268 184 Q C -1.368 174.627 176.000 -0.009 0.000 1.010 184 Q CA -0.686 55.111 55.803 -0.009 0.000 0.856 184 Q CB 0.826 29.559 28.738 -0.009 0.000 1.349 184 Q HN -0.069 nan 8.270 nan 0.000 0.412 185 D N 1.139 121.533 120.400 -0.010 0.000 2.382 185 D HA 0.248 4.890 4.640 0.003 0.000 0.245 185 D C -0.606 175.687 176.300 -0.011 0.000 1.120 185 D CA -0.170 53.823 54.000 -0.011 0.000 0.890 185 D CB 0.894 41.687 40.800 -0.013 0.000 1.201 185 D HN 0.520 nan 8.370 nan 0.000 0.433 186 E N 1.825 122.018 120.200 -0.012 0.000 2.145 186 E HA 0.296 4.648 4.350 0.003 0.000 0.270 186 E C -1.405 175.187 176.600 -0.013 0.000 0.906 186 E CA -1.019 55.374 56.400 -0.012 0.000 0.761 186 E CB 0.958 30.651 29.700 -0.011 0.000 1.116 186 E HN 0.277 nan 8.360 nan 0.000 0.408 187 L N 5.033 126.248 121.223 -0.013 0.000 2.283 187 L HA 0.342 4.684 4.340 0.003 0.000 0.287 187 L C -0.738 176.124 176.870 -0.013 0.000 1.073 187 L CA 0.182 55.014 54.840 -0.014 0.000 0.822 187 L CB 0.855 42.905 42.059 -0.014 0.000 1.186 187 L HN 0.497 nan 8.230 nan 0.000 0.436 188 D N 3.431 123.824 120.400 -0.013 0.000 2.228 188 D HA 0.673 5.315 4.640 0.003 0.000 0.247 188 D C -1.294 174.998 176.300 -0.013 0.000 0.995 188 D CA -0.106 53.886 54.000 -0.013 0.000 0.903 188 D CB 2.159 42.951 40.800 -0.014 0.000 1.205 188 D HN 0.341 nan 8.370 nan 0.000 0.459 189 V N 1.579 121.485 119.914 -0.013 0.000 2.969 189 V HA 0.435 4.557 4.120 0.003 0.000 0.304 189 V C -0.700 175.386 176.094 -0.013 0.000 1.192 189 V CA -0.830 61.463 62.300 -0.012 0.000 0.962 189 V CB 2.229 34.045 31.823 -0.011 0.000 1.045 189 V HN 0.375 nan 8.190 nan 0.000 0.428 190 V N 2.779 122.686 119.914 -0.012 0.000 2.623 190 V HA 0.469 4.591 4.120 0.003 0.000 0.304 190 V C -0.441 175.648 176.094 -0.009 0.000 1.054 190 V CA -0.659 61.633 62.300 -0.013 0.000 0.882 190 V CB 2.049 33.862 31.823 -0.017 0.000 1.002 190 V HN 0.940 nan 8.190 nan 0.000 0.424 191 E N 2.749 122.944 120.200 -0.008 0.000 2.216 191 E HA 0.673 5.025 4.350 0.003 0.000 0.279 191 E C 0.445 177.043 176.600 -0.003 0.000 0.997 191 E CA 0.272 56.669 56.400 -0.004 0.000 0.817 191 E CB 1.933 31.631 29.700 -0.005 0.000 1.096 191 E HN 1.116 nan 8.360 nan 0.000 0.393 192 G N 2.248 111.050 108.800 0.003 0.000 2.592 192 G HA2 -0.210 3.751 3.960 0.003 0.000 0.684 192 G HA3 -0.210 3.751 3.960 0.003 0.000 0.684 192 G C -0.667 174.244 174.900 0.019 0.000 1.291 192 G CA -0.702 44.403 45.100 0.010 0.000 0.891 192 G HN 0.509 nan 8.290 nan 0.000 0.544 193 M N 1.325 120.948 119.600 0.038 0.000 2.151 193 M HA 0.460 4.941 4.480 0.003 0.000 0.349 193 M C 0.404 176.754 176.300 0.083 0.000 1.284 193 M CA -0.382 54.961 55.300 0.072 0.000 1.173 193 M CB 0.396 33.056 32.600 0.100 0.000 1.469 193 M HN 0.655 nan 8.290 nan 0.000 0.439 194 Q N 5.142 124.972 119.800 0.049 0.000 2.261 194 Q HA 0.536 4.878 4.340 0.003 0.000 0.252 194 Q C -1.527 174.539 176.000 0.109 0.000 0.915 194 Q CA -0.391 55.415 55.803 0.005 0.000 0.915 194 Q CB 0.894 29.617 28.738 -0.025 0.000 1.204 194 Q HN 0.694 nan 8.270 nan 0.000 0.421 195 F N 0.109 120.042 119.950 -0.028 0.000 2.643 195 F HA 0.483 5.012 4.527 0.003 0.000 0.314 195 F C -0.982 174.798 175.800 -0.034 0.000 1.096 195 F CA -1.175 56.806 58.000 -0.032 0.000 0.953 195 F CB 1.268 40.250 39.000 -0.030 0.000 1.345 195 F HN 0.409 nan 8.300 nan 0.000 0.468 196 D N 0.883 121.468 120.400 0.308 0.000 2.690 196 D HA 0.306 4.947 4.640 0.003 0.000 0.236 196 D C -0.644 175.727 176.300 0.117 0.000 1.218 196 D CA 0.164 54.239 54.000 0.126 0.000 0.829 196 D CB 0.088 40.942 40.800 0.090 0.000 1.009 196 D HN 0.423 nan 8.370 nan 0.000 0.482 197 R N -0.392 120.164 120.500 0.094 0.000 2.561 197 R HA 0.582 4.924 4.340 0.003 0.000 0.266 197 R C -0.129 176.115 176.300 -0.093 0.000 1.091 197 R CA -0.633 55.498 56.100 0.051 0.000 0.927 197 R CB 1.611 32.024 30.300 0.188 0.000 1.240 197 R HN 0.166 nan 8.270 nan 0.000 0.449 198 G N 0.972 109.688 108.800 -0.140 0.000 2.568 198 G HA2 0.297 4.259 3.960 0.003 0.000 0.293 198 G HA3 0.297 4.259 3.960 0.003 0.000 0.293 198 G C -0.904 173.896 174.900 -0.167 0.000 1.347 198 G CA -0.525 44.422 45.100 -0.254 0.000 1.039 198 G HN 0.545 nan 8.290 nan 0.000 0.523 199 Y N -1.310 118.972 120.300 -0.031 0.000 2.578 199 Y HA 0.346 4.898 4.550 0.003 0.000 0.339 199 Y C 1.166 177.087 175.900 0.034 0.000 1.231 199 Y CA -0.988 57.110 58.100 -0.003 0.000 1.461 199 Y CB 0.461 38.910 38.460 -0.017 0.000 1.323 199 Y HN 0.175 nan 8.280 nan 0.000 0.590 200 L N 1.566 122.958 121.223 0.282 0.000 2.554 200 L HA 0.106 4.448 4.340 0.003 0.000 0.226 200 L C 0.644 177.676 176.870 0.270 0.000 1.137 200 L CA 0.848 55.826 54.840 0.229 0.000 0.863 200 L CB -0.074 42.078 42.059 0.156 0.000 0.985 200 L HN 0.787 nan 8.230 nan 0.000 0.451 201 S N -1.350 114.535 115.700 0.308 0.000 2.543 201 S HA 0.364 4.836 4.470 0.003 0.000 0.273 201 S C -2.280 172.220 174.600 -0.166 0.000 1.152 201 S CA -0.845 57.461 58.200 0.178 0.000 0.910 201 S CB 1.720 65.040 63.200 0.200 0.000 1.105 201 S HN -0.178 nan 8.310 nan 0.000 0.465 202 P HA 0.116 nan 4.420 nan 0.000 0.245 202 P C 0.567 177.655 177.300 -0.353 0.000 1.206 202 P CA 0.298 63.025 63.100 -0.621 0.000 0.781 202 P CB -0.176 31.267 31.700 -0.428 0.000 0.994 203 Y N -1.584 118.651 120.300 -0.109 0.000 2.680 203 Y HA 0.023 4.575 4.550 0.003 0.000 0.303 203 Y C 1.839 177.760 175.900 0.034 0.000 1.166 203 Y CA 0.864 58.943 58.100 -0.034 0.000 1.344 203 Y CB -0.717 37.730 38.460 -0.021 0.000 1.002 203 Y HN -0.030 nan 8.280 nan 0.000 0.537 204 F N -0.509 119.408 119.950 -0.055 0.000 2.664 204 F HA 0.252 4.780 4.527 0.003 0.000 0.303 204 F C 0.394 176.133 175.800 -0.102 0.000 1.092 204 F CA -0.262 57.706 58.000 -0.054 0.000 1.305 204 F CB 0.324 39.306 39.000 -0.030 0.000 1.054 204 F HN -0.173 nan 8.300 nan 0.000 0.565 205 I N 3.059 123.633 120.570 0.007 0.000 2.366 205 I HA -0.106 4.066 4.170 0.003 0.000 0.302 205 I C 1.079 177.203 176.117 0.012 0.000 1.194 205 I CA 0.104 61.377 61.300 -0.045 0.000 1.667 205 I CB -0.382 37.533 38.000 -0.140 0.000 1.501 205 I HN 0.303 nan 8.210 nan 0.000 0.776 206 N N 4.102 122.850 118.700 0.080 0.000 2.521 206 N HA -0.061 4.680 4.740 0.003 0.000 0.188 206 N C 0.114 175.643 175.510 0.031 0.000 1.146 206 N CA 0.220 53.308 53.050 0.063 0.000 0.893 206 N CB 0.378 38.928 38.487 0.104 0.000 0.975 206 N HN 0.298 nan 8.380 nan 0.000 0.451 207 K N 1.371 121.781 120.400 0.017 0.000 2.499 207 K HA 0.286 4.608 4.320 0.003 0.000 0.215 207 K C -1.967 174.630 176.600 -0.006 0.000 1.041 207 K CA -1.887 54.403 56.287 0.005 0.000 1.031 207 K CB 1.860 34.363 32.500 0.005 0.000 1.479 207 K HN -0.058 nan 8.250 nan 0.000 0.518 208 P HA -0.168 nan 4.420 nan 0.000 0.222 208 P C 0.632 177.926 177.300 -0.010 0.000 1.142 208 P CA 1.092 64.182 63.100 -0.017 0.000 0.788 208 P CB 0.492 32.181 31.700 -0.018 0.000 0.767 209 E N -1.068 119.128 120.200 -0.006 0.000 2.171 209 E HA -0.151 4.201 4.350 0.003 0.000 0.197 209 E C 1.690 178.288 176.600 -0.004 0.000 0.997 209 E CA 2.185 58.583 56.400 -0.005 0.000 0.810 209 E CB -0.840 28.858 29.700 -0.003 0.000 0.738 209 E HN 0.439 nan 8.360 nan 0.000 0.467 210 T N -7.183 107.369 114.554 -0.003 0.000 3.029 210 T HA 0.369 4.721 4.350 0.003 0.000 0.256 210 T C 1.532 176.235 174.700 0.005 0.000 0.914 210 T CA 0.241 62.340 62.100 -0.001 0.000 0.880 210 T CB 0.676 69.542 68.868 -0.003 0.000 1.246 210 T HN 0.249 nan 8.240 nan 0.000 0.523 211 G N 1.775 110.579 108.800 0.006 0.000 2.157 211 G HA2 0.063 4.025 3.960 0.003 0.000 0.248 211 G HA3 0.063 4.025 3.960 0.003 0.000 0.248 211 G C 0.274 175.199 174.900 0.042 0.000 0.979 211 G CA -0.049 45.063 45.100 0.022 0.000 0.650 211 G HN 1.296 nan 8.290 nan 0.000 0.529 212 A N -0.142 122.689 122.820 0.018 0.000 2.354 212 A HA 0.737 5.059 4.320 0.003 0.000 0.269 212 A C 0.537 178.108 177.584 -0.021 0.000 1.109 212 A CA 0.024 52.067 52.037 0.011 0.000 0.800 212 A CB 1.211 20.206 19.000 -0.009 0.000 1.045 212 A HN 1.110 nan 8.150 nan 0.000 0.489 213 V N 2.698 122.579 119.914 -0.054 0.000 2.461 213 V HA 0.152 4.274 4.120 0.003 0.000 0.275 213 V C 0.258 176.232 176.094 -0.201 0.000 1.047 213 V CA -0.009 62.182 62.300 -0.181 0.000 0.955 213 V CB 0.883 32.516 31.823 -0.318 0.000 0.988 213 V HN 0.915 nan 8.190 nan 0.000 0.471 214 E N 5.293 125.412 120.200 -0.134 0.000 2.103 214 E HA 0.298 4.650 4.350 0.003 0.000 0.254 214 E C -0.719 175.874 176.600 -0.012 0.000 0.940 214 E CA -0.370 55.999 56.400 -0.051 0.000 0.771 214 E CB 1.034 30.756 29.700 0.037 0.000 1.153 214 E HN 0.564 nan 8.360 nan 0.000 0.428 215 L N 3.334 124.468 121.223 -0.148 0.000 2.382 215 L HA 0.056 4.398 4.340 0.003 0.000 0.259 215 L C 0.579 177.470 176.870 0.034 0.000 1.291 215 L CA -0.137 54.695 54.840 -0.013 0.000 1.176 215 L CB -0.489 41.514 42.059 -0.093 0.000 1.373 215 L HN 0.397 nan 8.230 nan 0.000 0.426 216 E N 1.484 121.730 120.200 0.077 0.000 2.452 216 E HA -0.094 4.258 4.350 0.003 0.000 0.261 216 E C 0.618 177.228 176.600 0.016 0.000 0.987 216 E CA 0.223 56.648 56.400 0.041 0.000 0.926 216 E CB 0.678 30.408 29.700 0.051 0.000 0.934 216 E HN 0.337 nan 8.360 nan 0.000 0.452 217 S N 5.792 121.484 115.700 -0.013 0.000 3.864 217 S HA -0.101 4.371 4.470 0.003 0.000 0.350 217 S C -2.163 172.388 174.600 -0.083 0.000 0.583 217 S CA -0.238 57.936 58.200 -0.042 0.000 1.690 217 S CB -0.489 62.677 63.200 -0.056 0.000 1.356 217 S HN 0.357 nan 8.310 nan 0.000 0.468 218 P HA 0.483 nan 4.420 nan 0.000 0.289 218 P C -0.353 176.908 177.300 -0.066 0.000 1.300 218 P CA -0.894 62.190 63.100 -0.028 0.000 0.828 218 P CB 0.562 32.309 31.700 0.078 0.000 1.235 219 F N -0.531 119.455 119.950 0.060 0.000 2.370 219 F HA 0.456 4.985 4.527 0.003 0.000 0.324 219 F C 0.810 176.647 175.800 0.061 0.000 1.116 219 F CA -0.189 57.842 58.000 0.052 0.000 1.123 219 F CB 0.396 39.424 39.000 0.047 0.000 1.238 219 F HN 0.006 nan 8.300 nan 0.000 0.536 220 I N 3.352 124.086 120.570 0.273 0.000 2.548 220 I HA 0.266 4.438 4.170 0.003 0.000 0.287 220 I C -1.517 174.664 176.117 0.106 0.000 1.103 220 I CA -0.755 60.643 61.300 0.163 0.000 1.049 220 I CB 2.045 40.126 38.000 0.135 0.000 1.232 220 I HN 0.254 nan 8.210 nan 0.000 0.429 221 L N 7.715 128.984 121.223 0.076 0.000 2.296 221 L HA 0.608 4.949 4.340 0.003 0.000 0.286 221 L C -1.150 175.737 176.870 0.028 0.000 1.023 221 L CA -0.179 54.681 54.840 0.033 0.000 0.812 221 L CB 1.294 43.364 42.059 0.018 0.000 1.223 221 L HN 0.446 nan 8.230 nan 0.000 0.421 222 L N 5.808 127.035 121.223 0.008 0.000 2.298 222 L HA 0.790 5.131 4.340 0.003 0.000 0.284 222 L C -0.275 176.589 176.870 -0.011 0.000 1.013 222 L CA -0.632 54.204 54.840 -0.007 0.000 0.824 222 L CB 1.531 43.578 42.059 -0.020 0.000 1.221 222 L HN 0.771 nan 8.230 nan 0.000 0.418 223 A N 1.597 124.410 122.820 -0.010 0.000 2.340 223 A HA 0.342 4.664 4.320 0.003 0.000 0.297 223 A C -0.336 177.241 177.584 -0.012 0.000 1.195 223 A CA -0.485 51.548 52.037 -0.007 0.000 0.769 223 A CB 0.811 19.813 19.000 0.003 0.000 1.163 223 A HN 0.736 nan 8.150 nan 0.000 0.472 224 D N 2.201 122.592 120.400 -0.015 0.000 3.038 224 D HA 0.326 4.968 4.640 0.003 0.000 0.243 224 D C 0.171 176.466 176.300 -0.008 0.000 1.245 224 D CA 0.352 54.341 54.000 -0.017 0.000 0.871 224 D CB -0.262 40.525 40.800 -0.020 0.000 1.089 224 D HN 0.502 nan 8.370 nan 0.000 0.464 225 K N -1.415 118.984 120.400 -0.003 0.000 2.680 225 K HA 0.262 4.584 4.320 0.003 0.000 0.295 225 K C -1.115 175.490 176.600 0.009 0.000 1.052 225 K CA -1.066 55.223 56.287 0.004 0.000 0.863 225 K CB -0.140 32.362 32.500 0.003 0.000 1.549 225 K HN -0.072 nan 8.250 nan 0.000 0.391 226 K N 0.864 121.272 120.400 0.013 0.000 2.202 226 K HA 0.568 4.890 4.320 0.003 0.000 0.264 226 K C -0.517 176.093 176.600 0.016 0.000 1.010 226 K CA -0.553 55.744 56.287 0.018 0.000 0.940 226 K CB 0.586 33.098 32.500 0.020 0.000 0.983 226 K HN 0.519 nan 8.250 nan 0.000 0.475 227 I N 1.157 121.740 120.570 0.020 0.000 2.603 227 I HA 0.125 4.297 4.170 0.003 0.000 0.300 227 I C 0.404 176.533 176.117 0.020 0.000 1.017 227 I CA -0.500 60.812 61.300 0.019 0.000 1.098 227 I CB 2.111 40.125 38.000 0.022 0.000 1.279 227 I HN 0.920 nan 8.210 nan 0.000 0.437 228 S N 2.787 118.497 115.700 0.016 0.000 2.590 228 S HA 0.259 4.731 4.470 0.003 0.000 0.281 228 S C -0.026 174.582 174.600 0.012 0.000 1.068 228 S CA -0.144 58.065 58.200 0.016 0.000 1.193 228 S CB 0.213 63.421 63.200 0.014 0.000 1.040 228 S HN 0.734 nan 8.310 nan 0.000 0.544 229 N N 1.420 120.125 118.700 0.009 0.000 2.408 229 N HA 0.368 5.110 4.740 0.003 0.000 0.280 229 N C 0.369 175.882 175.510 0.005 0.000 1.002 229 N CA -0.345 52.709 53.050 0.006 0.000 0.907 229 N CB 1.576 40.065 38.487 0.004 0.000 1.161 229 N HN 0.054 nan 8.380 nan 0.000 0.488 230 I N 2.624 123.196 120.570 0.004 0.000 2.423 230 I HA -0.211 3.961 4.170 0.003 0.000 0.254 230 I C 2.323 178.440 176.117 -0.000 0.000 1.151 230 I CA 1.326 62.627 61.300 0.002 0.000 1.421 230 I CB -0.378 37.622 38.000 -0.001 0.000 1.079 230 I HN 0.596 nan 8.210 nan 0.000 0.431 231 R N 0.691 121.190 120.500 -0.001 0.000 2.140 231 R HA -0.264 4.077 4.340 0.003 0.000 0.250 231 R C 2.016 178.314 176.300 -0.003 0.000 1.150 231 R CA 2.311 58.410 56.100 -0.003 0.000 0.966 231 R CB -0.337 29.962 30.300 -0.002 0.000 0.869 231 R HN 0.543 nan 8.270 nan 0.000 0.445 232 E N -0.955 119.244 120.200 -0.001 0.000 2.268 232 E HA -0.151 4.201 4.350 0.003 0.000 0.195 232 E C 1.780 178.378 176.600 -0.003 0.000 0.995 232 E CA 0.878 57.277 56.400 -0.001 0.000 0.836 232 E CB 0.114 29.816 29.700 0.003 0.000 0.763 232 E HN 0.347 nan 8.360 nan 0.000 0.491 233 M N -0.405 119.194 119.600 -0.002 0.000 2.730 233 M HA 0.107 4.589 4.480 0.003 0.000 0.258 233 M C 2.101 178.396 176.300 -0.009 0.000 1.279 233 M CA 0.439 55.738 55.300 -0.003 0.000 1.183 233 M CB -0.275 32.329 32.600 0.006 0.000 1.291 233 M HN 0.107 nan 8.290 nan 0.000 0.518 234 L N 0.553 121.771 121.223 -0.008 0.000 2.051 234 L HA -0.229 4.113 4.340 0.003 0.000 0.214 234 L C -0.533 176.327 176.870 -0.016 0.000 1.076 234 L CA 1.761 56.594 54.840 -0.010 0.000 0.758 234 L CB -2.128 39.926 42.059 -0.009 0.000 0.890 234 L HN 0.172 nan 8.230 nan 0.000 0.433 235 P HA -0.149 nan 4.420 nan 0.000 0.215 235 P C 1.867 179.144 177.300 -0.039 0.000 1.153 235 P CA 1.218 64.302 63.100 -0.026 0.000 0.853 235 P CB 0.079 31.764 31.700 -0.025 0.000 0.788 236 V N -0.868 119.018 119.914 -0.045 0.000 2.346 236 V HA -0.151 3.971 4.120 0.003 0.000 0.244 236 V C 2.445 178.504 176.094 -0.058 0.000 1.037 236 V CA 1.182 63.439 62.300 -0.072 0.000 1.029 236 V CB -1.128 30.650 31.823 -0.074 0.000 0.663 236 V HN 0.053 nan 8.190 nan 0.000 0.454 237 L N 0.072 121.278 121.223 -0.029 0.000 1.989 237 L HA -0.248 4.093 4.340 0.003 0.000 0.211 237 L C 2.711 179.577 176.870 -0.007 0.000 1.071 237 L CA 2.225 57.059 54.840 -0.010 0.000 0.749 237 L CB -0.248 41.809 42.059 -0.003 0.000 0.890 237 L HN 0.411 nan 8.230 nan 0.000 0.431 238 E N -0.116 120.078 120.200 -0.012 0.000 2.072 238 E HA -0.201 4.151 4.350 0.003 0.000 0.191 238 E C 1.961 178.558 176.600 -0.005 0.000 0.985 238 E CA 1.505 57.902 56.400 -0.006 0.000 0.801 238 E CB -0.133 29.561 29.700 -0.009 0.000 0.750 238 E HN 0.462 nan 8.360 nan 0.000 0.452 239 A N -0.017 122.790 122.820 -0.020 0.000 1.933 239 A HA -0.113 4.209 4.320 0.003 0.000 0.218 239 A C 2.484 180.065 177.584 -0.005 0.000 1.175 239 A CA 1.530 53.553 52.037 -0.024 0.000 0.628 239 A CB -0.668 18.297 19.000 -0.057 0.000 0.814 239 A HN 0.208 nan 8.150 nan 0.000 0.444 240 V N -0.269 119.636 119.914 -0.015 0.000 2.358 240 V HA -0.211 3.911 4.120 0.003 0.000 0.246 240 V C 3.044 179.207 176.094 0.116 0.000 1.047 240 V CA 1.793 64.135 62.300 0.070 0.000 1.035 240 V CB -1.063 30.787 31.823 0.045 0.000 0.658 240 V HN 0.613 nan 8.190 nan 0.000 0.452 241 A N -0.143 122.713 122.820 0.059 0.000 1.902 241 A HA -0.249 4.073 4.320 0.003 0.000 0.217 241 A C 2.245 179.857 177.584 0.047 0.000 1.181 241 A CA 1.974 54.038 52.037 0.045 0.000 0.623 241 A CB -0.433 18.579 19.000 0.019 0.000 0.818 241 A HN 0.547 nan 8.150 nan 0.000 0.443 242 K N -0.427 119.998 120.400 0.043 0.000 2.283 242 K HA 0.050 4.372 4.320 0.003 0.000 0.202 242 K C 1.975 178.614 176.600 0.064 0.000 1.048 242 K CA 0.864 57.176 56.287 0.041 0.000 0.948 242 K CB -0.183 32.334 32.500 0.028 0.000 0.742 242 K HN 0.459 nan 8.250 nan 0.000 0.458 243 A N 0.216 123.102 122.820 0.109 0.000 2.081 243 A HA 0.175 4.497 4.320 0.003 0.000 0.214 243 A C 1.717 179.373 177.584 0.120 0.000 1.158 243 A CA 1.013 53.145 52.037 0.159 0.000 0.724 243 A CB -0.249 18.949 19.000 0.329 0.000 0.826 243 A HN 0.373 nan 8.150 nan 0.000 0.463 244 G N -0.775 108.087 108.800 0.104 0.000 2.205 244 G HA2 -0.290 3.672 3.960 0.003 0.000 0.261 244 G HA3 -0.290 3.672 3.960 0.003 0.000 0.261 244 G C 0.325 175.245 174.900 0.032 0.000 0.980 244 G CA 0.697 45.828 45.100 0.052 0.000 0.632 244 G HN 0.588 nan 8.290 nan 0.000 0.533 245 K N 1.357 121.776 120.400 0.031 0.000 2.237 245 K HA 0.440 4.762 4.320 0.003 0.000 0.270 245 K C -2.047 174.596 176.600 0.072 0.000 1.015 245 K CA -1.594 54.654 56.287 -0.065 0.000 0.949 245 K CB 0.668 32.888 32.500 -0.467 0.000 0.976 245 K HN 0.067 nan 8.250 nan 0.000 0.472 246 P HA -0.021 nan 4.420 nan 0.000 0.270 246 P C -1.215 176.227 177.300 0.236 0.000 1.227 246 P CA -0.267 62.930 63.100 0.162 0.000 0.788 246 P CB 0.439 32.280 31.700 0.235 0.000 0.926 247 L N 1.783 123.172 121.223 0.277 0.000 2.422 247 L HA 0.626 4.968 4.340 0.003 0.000 0.264 247 L C -1.738 175.288 176.870 0.260 0.000 0.984 247 L CA -0.893 54.112 54.840 0.275 0.000 0.819 247 L CB 1.909 44.104 42.059 0.226 0.000 1.330 247 L HN 0.117 nan 8.230 nan 0.000 0.410 248 L N 5.273 126.620 121.223 0.206 0.000 2.313 248 L HA 0.641 4.983 4.340 0.003 0.000 0.283 248 L C -1.121 175.833 176.870 0.141 0.000 1.013 248 L CA -0.083 54.857 54.840 0.167 0.000 0.816 248 L CB 1.324 43.464 42.059 0.136 0.000 1.236 248 L HN 0.549 nan 8.230 nan 0.000 0.419 249 I N 6.685 127.332 120.570 0.128 0.000 2.291 249 I HA 0.279 4.451 4.170 0.003 0.000 0.292 249 I C -0.078 176.100 176.117 0.102 0.000 1.064 249 I CA 0.250 61.609 61.300 0.098 0.000 1.269 249 I CB 0.529 38.579 38.000 0.083 0.000 1.418 249 I HN 0.422 nan 8.210 nan 0.000 0.485 250 I N 6.742 127.363 120.570 0.084 0.000 2.276 250 I HA 0.482 4.654 4.170 0.003 0.000 0.290 250 I C 0.618 176.748 176.117 0.022 0.000 1.109 250 I CA -0.203 61.136 61.300 0.064 0.000 1.229 250 I CB 0.221 38.235 38.000 0.023 0.000 1.452 250 I HN 0.627 nan 8.210 nan 0.000 0.497 251 A N 4.500 127.341 122.820 0.034 0.000 2.261 251 A HA 0.345 4.667 4.320 0.003 0.000 0.323 251 A C 1.237 178.827 177.584 0.011 0.000 1.107 251 A CA -0.478 51.570 52.037 0.019 0.000 0.883 251 A CB 0.874 19.892 19.000 0.030 0.000 1.251 251 A HN 0.731 nan 8.150 nan 0.000 0.502 252 E N -0.789 119.415 120.200 0.007 0.000 2.085 252 E HA -0.158 4.194 4.350 0.003 0.000 0.194 252 E C -0.283 176.335 176.600 0.031 0.000 0.994 252 E CA 1.633 58.041 56.400 0.013 0.000 0.801 252 E CB 0.152 29.860 29.700 0.012 0.000 0.743 252 E HN 0.626 nan 8.360 nan 0.000 0.453 253 D N -1.757 118.663 120.400 0.034 0.000 2.648 253 D HA 0.274 4.916 4.640 0.003 0.000 0.244 253 D C -1.882 174.443 176.300 0.042 0.000 1.244 253 D CA -0.560 53.465 54.000 0.042 0.000 0.772 253 D CB 2.288 43.111 40.800 0.038 0.000 1.379 253 D HN -0.106 nan 8.370 nan 0.000 0.428 254 V N 2.341 122.285 119.914 0.050 0.000 2.612 254 V HA 0.565 4.687 4.120 0.003 0.000 0.301 254 V C 0.032 176.155 176.094 0.048 0.000 1.059 254 V CA -0.593 61.736 62.300 0.048 0.000 0.886 254 V CB 1.585 33.443 31.823 0.059 0.000 1.007 254 V HN 0.691 nan 8.190 nan 0.000 0.426 255 E N 3.248 123.471 120.200 0.038 0.000 2.151 255 E HA 0.802 5.154 4.350 0.003 0.000 0.197 255 E C 0.615 177.231 176.600 0.027 0.000 1.085 255 E CA -0.278 56.143 56.400 0.035 0.000 0.873 255 E CB 1.000 30.720 29.700 0.033 0.000 2.021 255 E HN 1.208 nan 8.360 nan 0.000 0.468 256 G N 1.156 109.970 108.800 0.022 0.000 2.561 256 G HA2 -0.413 3.549 3.960 0.003 0.000 0.289 256 G HA3 -0.413 3.549 3.960 0.003 0.000 0.289 256 G C 0.597 175.504 174.900 0.012 0.000 1.169 256 G CA 1.113 46.223 45.100 0.016 0.000 0.980 256 G HN 0.761 nan 8.290 nan 0.000 0.550 257 E N 0.608 120.813 120.200 0.009 0.000 2.447 257 E HA 0.640 4.992 4.350 0.003 0.000 0.204 257 E C 2.413 179.016 176.600 0.005 0.000 0.977 257 E CA 1.530 57.933 56.400 0.004 0.000 0.950 257 E CB -0.431 29.269 29.700 0.000 0.000 0.975 257 E HN 1.151 nan 8.360 nan 0.000 0.496 258 A N 1.546 124.372 122.820 0.011 0.000 1.883 258 A HA -0.139 4.182 4.320 0.003 0.000 0.217 258 A C 2.146 179.742 177.584 0.021 0.000 1.186 258 A CA 1.645 53.690 52.037 0.015 0.000 0.624 258 A CB -0.765 18.247 19.000 0.019 0.000 0.822 258 A HN 0.296 nan 8.150 nan 0.000 0.444 259 L N -0.297 120.942 121.223 0.027 0.000 2.017 259 L HA -0.064 4.278 4.340 0.003 0.000 0.208 259 L C 2.728 179.611 176.870 0.021 0.000 1.073 259 L CA 2.287 57.149 54.840 0.037 0.000 0.745 259 L CB -0.904 41.183 42.059 0.046 0.000 0.894 259 L HN 0.366 nan 8.230 nan 0.000 0.432 260 A N -0.970 121.854 122.820 0.007 0.000 1.865 260 A HA -0.275 4.047 4.320 0.003 0.000 0.217 260 A C 2.364 179.930 177.584 -0.029 0.000 1.191 260 A CA 2.927 54.954 52.037 -0.016 0.000 0.623 260 A CB -1.516 17.474 19.000 -0.015 0.000 0.826 260 A HN 0.637 nan 8.150 nan 0.000 0.444 261 T N -1.239 113.305 114.554 -0.018 0.000 2.746 261 T HA -0.098 4.254 4.350 0.003 0.000 0.267 261 T C 1.855 176.543 174.700 -0.019 0.000 1.039 261 T CA 1.460 63.548 62.100 -0.021 0.000 1.142 261 T CB -0.657 68.204 68.868 -0.013 0.000 0.866 261 T HN 0.280 nan 8.240 nan 0.000 0.444 262 L N 0.639 121.861 121.223 -0.001 0.000 2.012 262 L HA -0.079 4.263 4.340 0.003 0.000 0.210 262 L C 3.003 179.873 176.870 0.000 0.000 1.073 262 L CA 1.095 55.943 54.840 0.013 0.000 0.748 262 L CB -0.703 41.382 42.059 0.044 0.000 0.891 262 L HN 0.170 nan 8.230 nan 0.000 0.431 263 V N -0.884 119.026 119.914 -0.007 0.000 2.343 263 V HA -0.241 3.881 4.120 0.003 0.000 0.247 263 V C 2.394 178.415 176.094 -0.122 0.000 1.051 263 V CA 1.429 63.706 62.300 -0.038 0.000 1.036 263 V CB -0.167 31.630 31.823 -0.043 0.000 0.654 263 V HN 0.197 nan 8.190 nan 0.000 0.451 264 V N 0.451 120.293 119.914 -0.120 0.000 2.343 264 V HA -0.252 3.870 4.120 0.003 0.000 0.247 264 V C 2.267 178.303 176.094 -0.097 0.000 1.051 264 V CA 2.090 64.312 62.300 -0.130 0.000 1.036 264 V CB -0.801 30.964 31.823 -0.097 0.000 0.654 264 V HN 0.603 nan 8.190 nan 0.000 0.451 265 N N -0.263 118.394 118.700 -0.071 0.000 2.289 265 N HA -0.130 4.612 4.740 0.003 0.000 0.184 265 N C 1.792 177.248 175.510 -0.090 0.000 1.016 265 N CA 1.875 54.886 53.050 -0.065 0.000 0.872 265 N CB -0.004 38.456 38.487 -0.045 0.000 0.973 265 N HN 0.504 nan 8.380 nan 0.000 0.433 266 T N 1.587 116.079 114.554 -0.103 0.000 2.814 266 T HA -0.003 4.349 4.350 0.003 0.000 0.254 266 T C 1.940 176.585 174.700 -0.093 0.000 1.037 266 T CA 0.324 62.333 62.100 -0.151 0.000 1.143 266 T CB -0.074 68.693 68.868 -0.167 0.000 0.866 266 T HN 0.119 nan 8.240 nan 0.000 0.431 267 M N 1.278 120.836 119.600 -0.071 0.000 2.106 267 M HA -0.062 4.420 4.480 0.003 0.000 0.259 267 M C 1.771 178.052 176.300 -0.031 0.000 1.068 267 M CA 1.785 57.060 55.300 -0.042 0.000 1.100 267 M CB -0.502 31.913 32.600 -0.309 0.000 1.351 267 M HN -0.025 nan 8.290 nan 0.000 0.404 268 R N 0.265 120.728 120.500 -0.062 0.000 2.388 268 R HA 0.238 4.580 4.340 0.003 0.000 0.247 268 R C 0.894 177.167 176.300 -0.044 0.000 0.931 268 R CA 0.767 56.839 56.100 -0.046 0.000 1.082 268 R CB -0.924 29.345 30.300 -0.052 0.000 1.135 268 R HN 0.653 nan 8.270 nan 0.000 0.525 269 G N 0.366 109.132 108.800 -0.057 0.000 2.162 269 G HA2 -0.255 3.706 3.960 0.003 0.000 0.260 269 G HA3 -0.255 3.706 3.960 0.003 0.000 0.260 269 G C 0.738 175.600 174.900 -0.064 0.000 0.976 269 G CA 0.426 45.489 45.100 -0.062 0.000 0.655 269 G HN 0.259 nan 8.290 nan 0.000 0.533 270 I N 0.003 120.536 120.570 -0.063 0.000 2.163 270 I HA 0.076 4.248 4.170 0.003 0.000 0.240 270 I C 1.508 177.592 176.117 -0.056 0.000 1.081 270 I CA 2.305 63.575 61.300 -0.050 0.000 1.353 270 I CB -1.548 36.426 38.000 -0.043 0.000 1.054 270 I HN 0.730 nan 8.210 nan 0.000 0.407 271 V N -2.200 117.665 119.914 -0.082 0.000 2.924 271 V HA 0.393 4.514 4.120 0.003 0.000 0.300 271 V C -0.277 175.703 176.094 -0.189 0.000 1.227 271 V CA -1.415 60.830 62.300 -0.091 0.000 0.954 271 V CB 1.909 33.709 31.823 -0.038 0.000 1.055 271 V HN 0.045 nan 8.190 nan 0.000 0.429 272 K N 2.675 122.914 120.400 -0.268 0.000 2.166 272 K HA 0.453 4.774 4.320 0.003 0.000 0.273 272 K C -0.291 176.093 176.600 -0.361 0.000 1.095 272 K CA 0.073 55.975 56.287 -0.643 0.000 0.985 272 K CB 0.665 32.844 32.500 -0.535 0.000 1.172 272 K HN 0.949 nan 8.250 nan 0.000 0.401 273 V N 0.009 119.776 119.914 -0.244 0.000 2.531 273 V HA 0.802 4.924 4.120 0.003 0.000 0.301 273 V C -0.464 175.857 176.094 0.379 0.000 1.034 273 V CA -0.979 61.414 62.300 0.155 0.000 0.865 273 V CB 1.587 33.457 31.823 0.078 0.000 0.995 273 V HN 0.545 nan 8.190 nan 0.000 0.424 274 A N 3.852 126.961 122.820 0.482 0.000 2.330 274 A HA 1.076 5.398 4.320 0.003 0.000 0.329 274 A C 0.037 177.745 177.584 0.206 0.000 1.135 274 A CA -0.292 51.957 52.037 0.353 0.000 0.817 274 A CB 1.815 20.902 19.000 0.146 0.000 1.269 274 A HN 2.374 nan 8.150 nan 0.000 0.469 275 A N 0.147 123.071 122.820 0.174 0.000 2.475 275 A HA 0.799 5.120 4.320 0.003 0.000 0.301 275 A C -0.588 177.083 177.584 0.145 0.000 1.059 275 A CA -0.034 52.089 52.037 0.142 0.000 0.710 275 A CB 1.404 20.478 19.000 0.122 0.000 1.288 275 A HN 2.293 nan 8.150 nan 0.000 0.408 276 V N -1.089 118.909 119.914 0.139 0.000 3.007 276 V HA 0.652 4.774 4.120 0.003 0.000 0.311 276 V C -0.623 175.544 176.094 0.123 0.000 1.120 276 V CA -1.223 61.164 62.300 0.146 0.000 0.980 276 V CB 1.677 33.622 31.823 0.203 0.000 1.033 276 V HN 0.874 nan 8.190 nan 0.000 0.429 277 K N 2.031 122.496 120.400 0.109 0.000 2.202 277 K HA 0.697 5.018 4.320 0.003 0.000 0.264 277 K C 0.306 176.961 176.600 0.092 0.000 1.010 277 K CA 0.157 56.495 56.287 0.085 0.000 0.940 277 K CB 1.458 34.002 32.500 0.073 0.000 0.983 277 K HN 1.109 nan 8.250 nan 0.000 0.475 278 A N 3.607 126.453 122.820 0.043 0.000 2.407 278 A HA 0.245 4.566 4.320 0.003 0.000 0.248 278 A C -2.046 175.547 177.584 0.016 0.000 1.082 278 A CA -1.224 50.806 52.037 -0.011 0.000 0.785 278 A CB -0.370 18.601 19.000 -0.049 0.000 1.020 278 A HN 0.447 nan 8.150 nan 0.000 0.489 279 P HA 0.353 nan 4.420 nan 0.000 0.271 279 P C 0.885 178.167 177.300 -0.029 0.000 1.216 279 P CA 1.412 64.535 63.100 0.037 0.000 0.776 279 P CB 0.705 32.444 31.700 0.066 0.000 0.881 280 G N 2.494 111.288 108.800 -0.010 0.000 2.547 280 G HA2 -0.129 3.833 3.960 0.003 0.000 0.271 280 G HA3 -0.129 3.833 3.960 0.003 0.000 0.271 280 G C -0.591 174.328 174.900 0.032 0.000 1.209 280 G CA 0.440 45.468 45.100 -0.119 0.000 0.959 280 G HN 0.763 nan 8.290 nan 0.000 0.563 281 F N -3.125 116.825 119.950 -0.001 0.000 2.773 281 F HA 0.704 5.233 4.527 0.003 0.000 0.314 281 F C 0.792 176.591 175.800 -0.001 0.000 1.160 281 F CA 0.185 58.186 58.000 0.001 0.000 0.920 281 F CB 0.662 39.667 39.000 0.009 0.000 1.323 281 F HN 2.493 nan 8.300 nan 0.000 0.457 282 G N 1.328 110.280 108.800 0.252 0.000 2.641 282 G HA2 -0.300 3.662 3.960 0.003 0.000 0.254 282 G HA3 -0.300 3.662 3.960 0.003 0.000 0.254 282 G C -0.001 174.917 174.900 0.030 0.000 1.315 282 G CA 0.650 45.840 45.100 0.149 0.000 0.907 282 G HN 1.051 nan 8.290 nan 0.000 0.572 283 D N -0.271 120.138 120.400 0.015 0.000 2.190 283 D HA -0.088 4.554 4.640 0.003 0.000 0.200 283 D C 2.344 178.609 176.300 -0.058 0.000 0.992 283 D CA 1.547 55.537 54.000 -0.016 0.000 0.854 283 D CB -0.089 40.706 40.800 -0.009 0.000 0.936 283 D HN 0.549 nan 8.370 nan 0.000 0.462 284 R N 0.794 121.233 120.500 -0.101 0.000 2.127 284 R HA -0.149 4.193 4.340 0.003 0.000 0.238 284 R C 2.188 178.394 176.300 -0.157 0.000 1.134 284 R CA 1.109 57.114 56.100 -0.157 0.000 0.975 284 R CB -0.001 30.146 30.300 -0.256 0.000 0.865 284 R HN 0.125 nan 8.270 nan 0.000 0.447 285 R N 0.756 121.173 120.500 -0.139 0.000 2.070 285 R HA -0.136 4.206 4.340 0.003 0.000 0.232 285 R C 1.914 178.156 176.300 -0.096 0.000 1.138 285 R CA 1.973 58.009 56.100 -0.108 0.000 0.936 285 R CB -0.066 30.204 30.300 -0.049 0.000 0.839 285 R HN 0.178 nan 8.270 nan 0.000 0.429 286 K N -0.082 120.278 120.400 -0.068 0.000 2.097 286 K HA -0.086 4.236 4.320 0.003 0.000 0.206 286 K C 2.126 178.682 176.600 -0.072 0.000 1.049 286 K CA 1.168 57.418 56.287 -0.061 0.000 0.933 286 K CB -0.130 32.347 32.500 -0.037 0.000 0.717 286 K HN 0.251 nan 8.250 nan 0.000 0.442 287 A N 1.734 124.508 122.820 -0.075 0.000 1.865 287 A HA -0.172 4.150 4.320 0.003 0.000 0.217 287 A C 2.172 179.700 177.584 -0.093 0.000 1.191 287 A CA 1.593 53.584 52.037 -0.075 0.000 0.623 287 A CB -0.474 18.481 19.000 -0.075 0.000 0.826 287 A HN 0.179 nan 8.150 nan 0.000 0.444 288 M N -1.354 118.175 119.600 -0.120 0.000 2.296 288 M HA -0.081 4.401 4.480 0.003 0.000 0.265 288 M C 2.168 178.355 176.300 -0.189 0.000 1.064 288 M CA 1.046 56.258 55.300 -0.148 0.000 1.109 288 M CB -0.390 32.109 32.600 -0.168 0.000 1.396 288 M HN 0.466 nan 8.290 nan 0.000 0.430 289 L N 0.697 121.811 121.223 -0.182 0.000 2.046 289 L HA -0.217 4.125 4.340 0.003 0.000 0.208 289 L C 2.435 179.236 176.870 -0.116 0.000 1.077 289 L CA 1.941 56.677 54.840 -0.174 0.000 0.747 289 L CB -0.607 41.373 42.059 -0.133 0.000 0.896 289 L HN 0.231 nan 8.230 nan 0.000 0.432 290 Q N -0.680 119.068 119.800 -0.087 0.000 2.297 290 Q HA -0.161 4.180 4.340 0.003 0.000 0.204 290 Q C 1.694 177.661 176.000 -0.054 0.000 0.962 290 Q CA 1.495 57.262 55.803 -0.060 0.000 0.879 290 Q CB -0.223 28.486 28.738 -0.048 0.000 0.947 290 Q HN 0.544 nan 8.270 nan 0.000 0.462 291 D N -0.246 120.114 120.400 -0.066 0.000 2.117 291 D HA -0.100 4.542 4.640 0.003 0.000 0.198 291 D C 1.729 178.002 176.300 -0.045 0.000 0.982 291 D CA 1.076 55.044 54.000 -0.053 0.000 0.828 291 D CB -0.072 40.693 40.800 -0.058 0.000 0.967 291 D HN 0.361 nan 8.370 nan 0.000 0.464 292 I N 1.402 121.930 120.570 -0.069 0.000 2.264 292 I HA -0.266 3.906 4.170 0.003 0.000 0.248 292 I C 2.489 178.595 176.117 -0.018 0.000 1.111 292 I CA 0.910 62.182 61.300 -0.046 0.000 1.382 292 I CB -0.187 37.752 38.000 -0.102 0.000 1.060 292 I HN -0.085 nan 8.210 nan 0.000 0.418 293 A N 0.441 123.245 122.820 -0.027 0.000 1.908 293 A HA -0.217 4.104 4.320 0.003 0.000 0.218 293 A C 2.388 179.971 177.584 -0.001 0.000 1.181 293 A CA 2.545 54.575 52.037 -0.011 0.000 0.627 293 A CB -1.084 17.905 19.000 -0.019 0.000 0.818 293 A HN 0.404 nan 8.150 nan 0.000 0.445 294 T N -0.164 114.387 114.554 -0.005 0.000 2.904 294 T HA -0.060 4.292 4.350 0.003 0.000 0.267 294 T C 1.794 176.498 174.700 0.007 0.000 1.059 294 T CA 1.271 63.371 62.100 -0.000 0.000 1.137 294 T CB -0.263 68.602 68.868 -0.005 0.000 0.879 294 T HN 0.311 nan 8.240 nan 0.000 0.467 295 L N 2.056 123.284 121.223 0.009 0.000 2.027 295 L HA -0.048 4.294 4.340 0.003 0.000 0.206 295 L C 2.599 179.484 176.870 0.025 0.000 1.074 295 L CA 2.169 57.019 54.840 0.017 0.000 0.745 295 L CB -1.117 40.955 42.059 0.022 0.000 0.898 295 L HN 0.386 nan 8.230 nan 0.000 0.433 296 T N -4.106 110.466 114.554 0.030 0.000 3.035 296 T HA 0.284 4.636 4.350 0.003 0.000 0.259 296 T C 1.483 176.210 174.700 0.046 0.000 1.078 296 T CA 0.450 62.576 62.100 0.044 0.000 1.132 296 T CB -0.193 68.708 68.868 0.056 0.000 0.900 296 T HN 0.689 nan 8.240 nan 0.000 0.480 297 G N 0.665 109.486 108.800 0.035 0.000 2.131 297 G HA2 0.029 3.990 3.960 0.003 0.000 0.223 297 G HA3 0.029 3.990 3.960 0.003 0.000 0.223 297 G C 0.308 175.230 174.900 0.036 0.000 0.990 297 G CA -0.211 44.910 45.100 0.034 0.000 0.671 297 G HN 1.001 nan 8.290 nan 0.000 0.521 298 G N -0.983 107.836 108.800 0.032 0.000 2.488 298 G HA2 0.653 4.615 3.960 0.003 0.000 0.318 298 G HA3 0.653 4.615 3.960 0.003 0.000 0.318 298 G C 0.117 175.022 174.900 0.009 0.000 1.188 298 G CA 0.327 45.442 45.100 0.026 0.000 0.944 298 G HN 0.483 nan 8.290 nan 0.000 0.495 299 T N -0.111 114.443 114.554 0.001 0.000 2.913 299 T HA 0.338 4.690 4.350 0.003 0.000 0.297 299 T C 0.166 174.859 174.700 -0.010 0.000 1.029 299 T CA -0.100 61.996 62.100 -0.007 0.000 1.104 299 T CB 1.492 70.353 68.868 -0.012 0.000 0.964 299 T HN 0.226 nan 8.240 nan 0.000 0.532 300 V N 4.246 124.151 119.914 -0.014 0.000 2.333 300 V HA 0.282 4.404 4.120 0.003 0.000 0.274 300 V C -0.062 176.023 176.094 -0.016 0.000 1.028 300 V CA -0.675 61.614 62.300 -0.019 0.000 0.851 300 V CB 0.557 32.365 31.823 -0.024 0.000 1.000 300 V HN 0.680 nan 8.190 nan 0.000 0.456 301 I N 4.868 125.429 120.570 -0.015 0.000 2.308 301 I HA 0.303 4.474 4.170 0.003 0.000 0.293 301 I C 0.565 176.674 176.117 -0.012 0.000 1.078 301 I CA 0.992 62.284 61.300 -0.013 0.000 1.292 301 I CB 1.081 39.073 38.000 -0.013 0.000 1.423 301 I HN 0.583 nan 8.210 nan 0.000 0.493 302 S N 4.121 119.815 115.700 -0.011 0.000 2.526 302 S HA 0.377 4.849 4.470 0.003 0.000 0.293 302 S C 0.778 175.374 174.600 -0.007 0.000 1.092 302 S CA -0.591 57.604 58.200 -0.010 0.000 0.980 302 S CB 1.450 64.643 63.200 -0.012 0.000 1.048 302 S HN 0.724 nan 8.310 nan 0.000 0.483 303 E N 2.123 122.320 120.200 -0.005 0.000 2.102 303 E HA -0.013 4.338 4.350 0.003 0.000 0.190 303 E C 0.858 177.456 176.600 -0.003 0.000 0.971 303 E CA 0.770 57.168 56.400 -0.003 0.000 0.821 303 E CB -0.019 29.680 29.700 -0.001 0.000 0.777 303 E HN 0.775 nan 8.360 nan 0.000 0.460 304 E N 0.445 120.643 120.200 -0.003 0.000 2.463 304 E HA -0.127 4.225 4.350 0.003 0.000 0.201 304 E C 1.476 178.074 176.600 -0.003 0.000 1.045 304 E CA 0.949 57.347 56.400 -0.002 0.000 0.872 304 E CB -0.107 29.592 29.700 -0.002 0.000 0.797 304 E HN 0.563 nan 8.360 nan 0.000 0.538 305 I N -5.675 114.892 120.570 -0.005 0.000 4.147 305 I HA 0.439 4.611 4.170 0.003 0.000 0.329 305 I C 0.773 176.887 176.117 -0.005 0.000 1.424 305 I CA 0.066 61.363 61.300 -0.005 0.000 1.127 305 I CB 0.578 38.575 38.000 -0.006 0.000 1.128 305 I HN 0.024 nan 8.210 nan 0.000 0.417 306 G N 2.603 111.401 108.800 -0.005 0.000 2.303 306 G HA2 -0.203 3.759 3.960 0.003 0.000 0.260 306 G HA3 -0.203 3.759 3.960 0.003 0.000 0.260 306 G C -0.289 174.608 174.900 -0.005 0.000 1.106 306 G CA 0.197 45.294 45.100 -0.004 0.000 0.900 306 G HN 0.425 nan 8.290 nan 0.000 0.495 307 M N -0.550 119.046 119.600 -0.006 0.000 2.706 307 M HA 0.628 5.110 4.480 0.003 0.000 0.304 307 M C 0.170 176.466 176.300 -0.007 0.000 1.217 307 M CA -0.525 54.771 55.300 -0.008 0.000 0.922 307 M CB 1.674 34.269 32.600 -0.009 0.000 1.637 307 M HN 0.190 nan 8.290 nan 0.000 0.492 308 E N 1.125 121.320 120.200 -0.009 0.000 2.241 308 E HA 0.199 4.551 4.350 0.003 0.000 0.263 308 E C -0.193 176.400 176.600 -0.011 0.000 0.882 308 E CA -0.436 55.959 56.400 -0.008 0.000 0.769 308 E CB 2.486 32.181 29.700 -0.008 0.000 1.185 308 E HN 0.477 nan 8.360 nan 0.000 0.415 309 L N 2.943 124.160 121.223 -0.010 0.000 2.201 309 L HA -0.120 4.222 4.340 0.003 0.000 0.212 309 L C 1.585 178.447 176.870 -0.014 0.000 1.105 309 L CA 1.799 56.632 54.840 -0.012 0.000 0.775 309 L CB -0.105 41.950 42.059 -0.007 0.000 0.913 309 L HN 0.577 nan 8.230 nan 0.000 0.440 310 E N -0.178 120.016 120.200 -0.011 0.000 2.501 310 E HA -0.229 4.122 4.350 0.003 0.000 0.203 310 E C 1.008 177.600 176.600 -0.014 0.000 1.072 310 E CA 0.956 57.349 56.400 -0.011 0.000 0.885 310 E CB -0.066 29.630 29.700 -0.008 0.000 0.813 310 E HN 0.564 nan 8.360 nan 0.000 0.556 311 K N -1.166 119.225 120.400 -0.016 0.000 2.609 311 K HA 0.377 4.698 4.320 0.003 0.000 0.195 311 K C -0.004 176.580 176.600 -0.026 0.000 1.144 311 K CA -0.232 56.043 56.287 -0.019 0.000 1.084 311 K CB 0.794 33.285 32.500 -0.015 0.000 0.877 311 K HN -0.032 nan 8.250 nan 0.000 0.540 312 A N 1.178 123.980 122.820 -0.030 0.000 2.448 312 A HA 0.450 4.771 4.320 0.003 0.000 0.239 312 A C 0.385 177.934 177.584 -0.057 0.000 1.080 312 A CA 0.561 52.574 52.037 -0.040 0.000 0.779 312 A CB 0.173 19.149 19.000 -0.039 0.000 1.026 312 A HN 0.583 nan 8.150 nan 0.000 0.499 313 T N -1.670 112.840 114.554 -0.074 0.000 2.778 313 T HA 0.505 4.857 4.350 0.003 0.000 0.293 313 T C 0.705 175.316 174.700 -0.148 0.000 1.144 313 T CA -0.586 61.460 62.100 -0.091 0.000 1.010 313 T CB 0.352 69.184 68.868 -0.061 0.000 1.325 313 T HN 0.354 nan 8.240 nan 0.000 0.515 314 L N 0.122 121.245 121.223 -0.167 0.000 2.456 314 L HA 0.065 4.407 4.340 0.003 0.000 0.224 314 L C 2.610 179.406 176.870 -0.123 0.000 1.148 314 L CA 1.217 55.915 54.840 -0.238 0.000 0.825 314 L CB -0.568 41.392 42.059 -0.165 0.000 0.937 314 L HN 0.774 nan 8.230 nan 0.000 0.450 315 E N 0.647 120.807 120.200 -0.067 0.000 2.204 315 E HA -0.190 4.162 4.350 0.003 0.000 0.194 315 E C 1.510 178.095 176.600 -0.026 0.000 0.989 315 E CA 1.123 57.508 56.400 -0.026 0.000 0.824 315 E CB 0.061 29.750 29.700 -0.019 0.000 0.756 315 E HN 0.390 nan 8.360 nan 0.000 0.477 316 D N -0.375 119.993 120.400 -0.053 0.000 2.349 316 D HA 0.010 4.651 4.640 0.003 0.000 0.215 316 D C -0.035 176.247 176.300 -0.030 0.000 1.016 316 D CA 0.179 54.156 54.000 -0.039 0.000 0.870 316 D CB 0.366 41.137 40.800 -0.049 0.000 0.917 316 D HN 0.239 nan 8.370 nan 0.000 0.524 317 L N 1.607 122.801 121.223 -0.048 0.000 2.261 317 L HA 0.313 4.655 4.340 0.003 0.000 0.289 317 L C 1.141 178.092 176.870 0.135 0.000 1.059 317 L CA -0.676 54.164 54.840 0.000 0.000 0.816 317 L CB 1.426 43.355 42.059 -0.218 0.000 1.191 317 L HN -0.171 nan 8.230 nan 0.000 0.431 318 G N 3.099 111.970 108.800 0.117 0.000 2.527 318 G HA2 0.418 4.380 3.960 0.003 0.000 0.248 318 G HA3 0.418 4.380 3.960 0.003 0.000 0.248 318 G C -0.565 174.433 174.900 0.163 0.000 1.231 318 G CA -0.164 45.006 45.100 0.117 0.000 0.838 318 G HN 0.645 nan 8.290 nan 0.000 0.570 319 Q N -1.026 118.844 119.800 0.118 0.000 2.501 319 Q HA 0.695 5.037 4.340 0.003 0.000 0.288 319 Q C -0.643 175.383 176.000 0.045 0.000 1.051 319 Q CA -0.782 55.072 55.803 0.085 0.000 0.788 319 Q CB 2.640 31.418 28.738 0.066 0.000 1.469 319 Q HN 0.919 nan 8.270 nan 0.000 0.416 320 A N 0.344 123.174 122.820 0.018 0.000 2.610 320 A HA 0.376 4.698 4.320 0.003 0.000 0.291 320 A C -0.350 177.230 177.584 -0.006 0.000 1.086 320 A CA -0.597 51.448 52.037 0.013 0.000 0.677 320 A CB 1.466 20.483 19.000 0.028 0.000 1.278 320 A HN 0.727 nan 8.150 nan 0.000 0.414 321 K N -0.438 119.960 120.400 -0.004 0.000 2.063 321 K HA -0.039 4.283 4.320 0.003 0.000 0.208 321 K C 0.672 177.265 176.600 -0.011 0.000 1.048 321 K CA 1.679 57.960 56.287 -0.010 0.000 0.928 321 K CB 0.018 32.514 32.500 -0.006 0.000 0.713 321 K HN 0.572 nan 8.250 nan 0.000 0.442 322 R N -0.922 119.574 120.500 -0.007 0.000 2.664 322 R HA 0.280 4.622 4.340 0.003 0.000 0.266 322 R C -1.998 174.296 176.300 -0.011 0.000 1.046 322 R CA -0.693 55.401 56.100 -0.009 0.000 0.885 322 R CB 2.091 32.383 30.300 -0.012 0.000 1.254 322 R HN -0.086 nan 8.270 nan 0.000 0.465 323 V N 2.640 122.542 119.914 -0.020 0.000 2.735 323 V HA 0.629 4.751 4.120 0.003 0.000 0.310 323 V C -0.733 175.314 176.094 -0.078 0.000 1.061 323 V CA -0.740 61.536 62.300 -0.039 0.000 0.913 323 V CB 2.105 33.916 31.823 -0.019 0.000 1.005 323 V HN 0.453 nan 8.190 nan 0.000 0.428 324 V N 5.224 125.079 119.914 -0.098 0.000 2.656 324 V HA 0.620 4.742 4.120 0.003 0.000 0.307 324 V C -0.586 175.424 176.094 -0.140 0.000 1.051 324 V CA -0.406 61.827 62.300 -0.111 0.000 0.893 324 V CB 1.991 33.767 31.823 -0.080 0.000 0.999 324 V HN 0.707 nan 8.190 nan 0.000 0.426 325 I N 3.992 124.487 120.570 -0.124 0.000 2.647 325 I HA 0.570 4.742 4.170 0.003 0.000 0.295 325 I C -0.447 175.684 176.117 0.023 0.000 1.078 325 I CA -0.527 60.717 61.300 -0.093 0.000 1.048 325 I CB 2.472 40.428 38.000 -0.075 0.000 1.239 325 I HN 0.902 nan 8.210 nan 0.000 0.421 326 N N 3.421 122.104 118.700 -0.029 0.000 3.379 326 N HA 0.363 5.105 4.740 0.003 0.000 0.350 326 N C 0.351 175.588 175.510 -0.456 0.000 1.553 326 N CA -0.958 52.082 53.050 -0.017 0.000 0.712 326 N CB 0.763 39.224 38.487 -0.043 0.000 1.880 326 N HN 0.450 nan 8.380 nan 0.000 0.648 327 K N -0.831 119.289 120.400 -0.465 0.000 2.097 327 K HA -0.104 4.217 4.320 0.003 0.000 0.206 327 K C -0.050 176.311 176.600 -0.398 0.000 1.049 327 K CA 2.053 57.966 56.287 -0.624 0.000 0.933 327 K CB -0.255 32.082 32.500 -0.271 0.000 0.717 327 K HN 0.560 nan 8.250 nan 0.000 0.442 328 D N -0.885 119.367 120.400 -0.246 0.000 2.431 328 D HA -0.020 4.622 4.640 0.003 0.000 0.235 328 D C 0.243 176.451 176.300 -0.154 0.000 0.980 328 D CA 0.791 54.696 54.000 -0.158 0.000 0.912 328 D CB 0.747 41.485 40.800 -0.104 0.000 1.056 328 D HN 0.266 nan 8.370 nan 0.000 0.494 329 T N -2.503 111.941 114.554 -0.184 0.000 2.906 329 T HA 0.672 5.024 4.350 0.003 0.000 0.295 329 T C -0.346 174.166 174.700 -0.313 0.000 1.075 329 T CA -0.819 61.150 62.100 -0.218 0.000 1.005 329 T CB 2.089 70.859 68.868 -0.165 0.000 1.136 329 T HN -0.255 nan 8.240 nan 0.000 0.498 330 T N 1.594 115.826 114.554 -0.538 0.000 2.918 330 T HA 0.740 5.092 4.350 0.003 0.000 0.286 330 T C -0.735 173.638 174.700 -0.545 0.000 1.026 330 T CA -0.561 61.130 62.100 -0.681 0.000 1.031 330 T CB 1.642 69.710 68.868 -1.333 0.000 1.046 330 T HN 0.839 nan 8.240 nan 0.000 0.479 331 T N 2.283 116.641 114.554 -0.326 0.000 2.991 331 T HA 0.481 4.832 4.350 0.003 0.000 0.303 331 T C -0.552 174.093 174.700 -0.091 0.000 1.015 331 T CA -0.503 61.494 62.100 -0.170 0.000 1.007 331 T CB 0.691 69.491 68.868 -0.112 0.000 1.034 331 T HN 0.421 nan 8.240 nan 0.000 0.446 332 I N 3.832 124.395 120.570 -0.013 0.000 2.304 332 I HA 0.419 4.591 4.170 0.003 0.000 0.291 332 I C -0.179 175.947 176.117 0.016 0.000 1.018 332 I CA -0.686 60.630 61.300 0.027 0.000 1.260 332 I CB 0.982 39.037 38.000 0.092 0.000 1.390 332 I HN 0.476 nan 8.210 nan 0.000 0.475 333 I N 5.908 126.480 120.570 0.004 0.000 2.304 333 I HA 0.148 4.320 4.170 0.003 0.000 0.291 333 I C -0.229 175.893 176.117 0.007 0.000 1.018 333 I CA -0.325 60.975 61.300 0.001 0.000 1.260 333 I CB 0.732 38.728 38.000 -0.008 0.000 1.390 333 I HN 0.633 nan 8.210 nan 0.000 0.475 334 D N 5.301 125.707 120.400 0.010 0.000 4.075 334 D HA -0.133 4.509 4.640 0.003 0.000 0.228 334 D C 0.199 176.508 176.300 0.015 0.000 1.057 334 D CA 0.967 54.973 54.000 0.011 0.000 1.199 334 D CB 0.141 40.944 40.800 0.005 0.000 0.777 334 D HN 0.779 nan 8.370 nan 0.000 0.388 335 G N 1.958 110.770 108.800 0.021 0.000 2.503 335 G HA2 0.387 4.349 3.960 0.003 0.000 0.257 335 G HA3 0.387 4.349 3.960 0.003 0.000 0.257 335 G C 1.284 176.197 174.900 0.021 0.000 1.214 335 G CA -0.371 44.745 45.100 0.026 0.000 0.839 335 G HN 0.491 nan 8.290 nan 0.000 0.559 336 V N 1.848 121.778 119.914 0.025 0.000 3.217 336 V HA 0.069 4.190 4.120 0.003 0.000 0.264 336 V C 2.065 178.173 176.094 0.023 0.000 1.135 336 V CA 1.059 63.372 62.300 0.023 0.000 1.142 336 V CB -0.782 31.058 31.823 0.028 0.000 0.754 336 V HN 0.799 nan 8.190 nan 0.000 0.484 337 G N 0.217 109.032 108.800 0.024 0.000 2.614 337 G HA2 0.187 4.148 3.960 0.003 0.000 0.239 337 G HA3 0.187 4.148 3.960 0.003 0.000 0.239 337 G C -0.335 174.574 174.900 0.015 0.000 1.240 337 G CA -0.358 44.755 45.100 0.020 0.000 0.842 337 G HN 0.453 nan 8.290 nan 0.000 0.584 338 E N 0.210 120.417 120.200 0.013 0.000 2.493 338 E HA 0.053 4.405 4.350 0.003 0.000 0.255 338 E C 1.169 177.774 176.600 0.008 0.000 0.999 338 E CA 0.136 56.542 56.400 0.010 0.000 0.934 338 E CB 1.116 30.821 29.700 0.009 0.000 0.940 338 E HN 0.675 nan 8.360 nan 0.000 0.473 339 E N 3.984 124.188 120.200 0.007 0.000 2.114 339 E HA -0.308 4.044 4.350 0.003 0.000 0.199 339 E C 1.695 178.298 176.600 0.004 0.000 1.008 339 E CA 2.054 58.458 56.400 0.006 0.000 0.810 339 E CB -0.136 29.567 29.700 0.005 0.000 0.739 339 E HN 0.608 nan 8.360 nan 0.000 0.456 340 A N 0.274 123.096 122.820 0.004 0.000 1.969 340 A HA 0.026 4.348 4.320 0.003 0.000 0.218 340 A C 2.381 179.967 177.584 0.003 0.000 1.169 340 A CA 1.930 53.968 52.037 0.003 0.000 0.635 340 A CB -0.788 18.214 19.000 0.003 0.000 0.810 340 A HN 0.400 nan 8.150 nan 0.000 0.445 341 A N -0.228 122.594 122.820 0.003 0.000 1.930 341 A HA 0.071 4.393 4.320 0.003 0.000 0.215 341 A C 2.056 179.641 177.584 0.002 0.000 1.176 341 A CA 1.184 53.223 52.037 0.002 0.000 0.632 341 A CB -0.480 18.522 19.000 0.004 0.000 0.819 341 A HN 0.469 nan 8.150 nan 0.000 0.445 342 I N -0.458 120.113 120.570 0.003 0.000 2.202 342 I HA -0.311 3.861 4.170 0.003 0.000 0.242 342 I C 2.760 178.878 176.117 0.001 0.000 1.091 342 I CA 1.469 62.770 61.300 0.002 0.000 1.368 342 I CB -0.449 37.554 38.000 0.005 0.000 1.058 342 I HN 0.406 nan 8.210 nan 0.000 0.410 343 Q N 0.515 120.316 119.800 0.001 0.000 2.096 343 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 343 Q C 2.367 178.367 176.000 -0.000 0.000 0.982 343 Q CA 1.650 57.453 55.803 0.001 0.000 0.850 343 Q CB -0.460 28.279 28.738 0.001 0.000 0.901 343 Q HN 0.663 nan 8.270 nan 0.000 0.422 344 G N 0.814 109.614 108.800 -0.000 0.000 2.422 344 G HA2 -0.259 3.702 3.960 0.003 0.000 0.218 344 G HA3 -0.259 3.702 3.960 0.003 0.000 0.218 344 G C 1.529 176.427 174.900 -0.003 0.000 1.146 344 G CA 0.282 45.381 45.100 -0.001 0.000 0.769 344 G HN 0.065 nan 8.290 nan 0.000 0.547 345 R N 0.324 120.822 120.500 -0.004 0.000 2.073 345 R HA -0.016 4.325 4.340 0.003 0.000 0.234 345 R C 2.781 179.077 176.300 -0.007 0.000 1.134 345 R CA 1.100 57.196 56.100 -0.006 0.000 0.952 345 R CB -1.056 29.240 30.300 -0.007 0.000 0.850 345 R HN 0.295 nan 8.270 nan 0.000 0.433 346 V N 1.133 121.044 119.914 -0.005 0.000 2.343 346 V HA -0.244 3.878 4.120 0.003 0.000 0.247 346 V C 2.532 178.623 176.094 -0.005 0.000 1.051 346 V CA 1.900 64.198 62.300 -0.005 0.000 1.036 346 V CB -0.900 30.922 31.823 -0.002 0.000 0.654 346 V HN 0.396 nan 8.190 nan 0.000 0.451 347 A N -1.056 121.762 122.820 -0.003 0.000 1.902 347 A HA -0.300 4.022 4.320 0.003 0.000 0.217 347 A C 2.256 179.837 177.584 -0.004 0.000 1.181 347 A CA 2.068 54.103 52.037 -0.003 0.000 0.623 347 A CB -0.513 18.485 19.000 -0.002 0.000 0.818 347 A HN 0.588 nan 8.150 nan 0.000 0.443 348 Q N -0.532 119.265 119.800 -0.006 0.000 2.119 348 Q HA -0.105 4.237 4.340 0.003 0.000 0.201 348 Q C 1.953 177.947 176.000 -0.009 0.000 0.972 348 Q CA 1.391 57.190 55.803 -0.007 0.000 0.847 348 Q CB -0.204 28.529 28.738 -0.008 0.000 0.903 348 Q HN 0.735 nan 8.270 nan 0.000 0.433 349 I N 0.218 120.782 120.570 -0.011 0.000 2.226 349 I HA -0.295 3.877 4.170 0.003 0.000 0.245 349 I C 2.671 178.781 176.117 -0.011 0.000 1.100 349 I CA 1.157 62.449 61.300 -0.014 0.000 1.374 349 I CB -0.315 37.675 38.000 -0.016 0.000 1.057 349 I HN 0.189 nan 8.210 nan 0.000 0.413 350 R N 0.790 121.286 120.500 -0.007 0.000 2.096 350 R HA -0.237 4.105 4.340 0.003 0.000 0.235 350 R C 2.416 178.714 176.300 -0.004 0.000 1.127 350 R CA 1.545 57.643 56.100 -0.004 0.000 0.968 350 R CB -0.284 30.015 30.300 -0.002 0.000 0.861 350 R HN 0.366 nan 8.270 nan 0.000 0.440 351 Q N 0.911 120.708 119.800 -0.004 0.000 2.084 351 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 351 Q C 1.705 177.703 176.000 -0.004 0.000 0.978 351 Q CA 1.899 57.700 55.803 -0.003 0.000 0.844 351 Q CB -0.072 28.664 28.738 -0.003 0.000 0.898 351 Q HN 0.552 nan 8.270 nan 0.000 0.426 352 Q N -0.207 119.589 119.800 -0.007 0.000 2.364 352 Q HA -0.048 4.293 4.340 0.003 0.000 0.209 352 Q C 2.010 178.005 176.000 -0.008 0.000 0.977 352 Q CA 1.026 56.824 55.803 -0.009 0.000 0.885 352 Q CB 0.080 28.809 28.738 -0.015 0.000 0.941 352 Q HN 0.454 nan 8.270 nan 0.000 0.464 353 I N -0.152 120.414 120.570 -0.007 0.000 2.494 353 I HA -0.143 4.028 4.170 0.003 0.000 0.250 353 I C 2.098 178.216 176.117 0.001 0.000 1.112 353 I CA 0.429 61.726 61.300 -0.004 0.000 1.438 353 I CB -0.063 37.934 38.000 -0.005 0.000 1.111 353 I HN 0.098 nan 8.210 nan 0.000 0.431 354 E N 1.581 121.782 120.200 0.001 0.000 2.130 354 E HA -0.254 4.098 4.350 0.003 0.000 0.196 354 E C 0.953 177.556 176.600 0.005 0.000 0.998 354 E CA 1.613 58.015 56.400 0.004 0.000 0.806 354 E CB -0.134 29.568 29.700 0.003 0.000 0.738 354 E HN 0.689 nan 8.360 nan 0.000 0.459 355 E N -0.534 119.668 120.200 0.004 0.000 3.157 355 E HA 0.484 4.835 4.350 0.003 0.000 0.203 355 E C -0.357 176.247 176.600 0.007 0.000 0.982 355 E CA -0.301 56.103 56.400 0.006 0.000 1.217 355 E CB 0.691 30.393 29.700 0.005 0.000 1.123 355 E HN -0.010 nan 8.360 nan 0.000 0.457 356 A N 1.142 123.966 122.820 0.007 0.000 2.498 356 A HA 0.131 4.453 4.320 0.003 0.000 0.239 356 A C 1.489 179.082 177.584 0.015 0.000 1.068 356 A CA 0.407 52.449 52.037 0.008 0.000 0.766 356 A CB 0.279 19.282 19.000 0.006 0.000 1.003 356 A HN 0.455 nan 8.150 nan 0.000 0.497 357 T N -0.730 113.835 114.554 0.018 0.000 2.995 357 T HA 0.218 4.570 4.350 0.003 0.000 0.269 357 T C 0.686 175.408 174.700 0.036 0.000 1.091 357 T CA 0.966 63.081 62.100 0.025 0.000 1.128 357 T CB -0.685 68.199 68.868 0.027 0.000 0.891 357 T HN 1.868 nan 8.240 nan 0.000 0.492 358 S N -0.996 114.730 115.700 0.044 0.000 2.643 358 S HA 0.288 4.760 4.470 0.003 0.000 0.266 358 S C -0.603 174.031 174.600 0.058 0.000 1.130 358 S CA -0.724 57.511 58.200 0.058 0.000 0.817 358 S CB 0.800 64.055 63.200 0.090 0.000 1.107 358 S HN -0.034 nan 8.310 nan 0.000 0.471 359 D N -0.240 120.199 120.400 0.064 0.000 2.234 359 D HA -0.021 4.621 4.640 0.003 0.000 0.205 359 D C 1.292 177.640 176.300 0.080 0.000 0.962 359 D CA 1.122 55.154 54.000 0.053 0.000 0.855 359 D CB -0.142 40.681 40.800 0.037 0.000 0.951 359 D HN 0.575 nan 8.370 nan 0.000 0.500 360 Y N 2.311 122.606 120.300 -0.008 0.000 2.224 360 Y HA -0.171 4.381 4.550 0.003 0.000 0.289 360 Y C 1.774 177.673 175.900 -0.003 0.000 1.146 360 Y CA 1.390 59.489 58.100 -0.003 0.000 1.182 360 Y CB 0.016 38.476 38.460 0.001 0.000 0.983 360 Y HN -0.143 nan 8.280 nan 0.000 0.524 361 D N -0.279 120.136 120.400 0.025 0.000 2.178 361 D HA -0.133 4.509 4.640 0.003 0.000 0.202 361 D C 2.103 178.356 176.300 -0.078 0.000 0.974 361 D CA 1.047 55.017 54.000 -0.050 0.000 0.841 361 D CB -0.156 40.655 40.800 0.018 0.000 0.953 361 D HN 0.427 nan 8.370 nan 0.000 0.478 362 R N 0.827 121.300 120.500 -0.044 0.000 2.148 362 R HA -0.066 4.275 4.340 0.003 0.000 0.227 362 R C 2.145 178.403 176.300 -0.070 0.000 1.103 362 R CA 0.667 56.741 56.100 -0.042 0.000 0.983 362 R CB 0.016 30.308 30.300 -0.014 0.000 0.874 362 R HN 0.324 nan 8.270 nan 0.000 0.451 363 E N 1.191 121.323 120.200 -0.112 0.000 2.023 363 E HA -0.242 4.110 4.350 0.003 0.000 0.196 363 E C 1.661 178.175 176.600 -0.142 0.000 1.003 363 E CA 1.729 58.051 56.400 -0.129 0.000 0.809 363 E CB -0.078 29.509 29.700 -0.188 0.000 0.755 363 E HN 0.408 nan 8.360 nan 0.000 0.449 364 K N 0.469 120.748 120.400 -0.202 0.000 2.574 364 K HA -0.043 4.279 4.320 0.003 0.000 0.193 364 K C 1.630 178.161 176.600 -0.114 0.000 1.035 364 K CA 0.676 56.860 56.287 -0.172 0.000 0.982 364 K CB 0.265 32.635 32.500 -0.217 0.000 0.795 364 K HN 0.067 nan 8.250 nan 0.000 0.491 365 L N 1.541 122.710 121.223 -0.089 0.000 2.388 365 L HA -0.009 4.332 4.340 0.003 0.000 0.209 365 L C 2.660 179.504 176.870 -0.043 0.000 1.061 365 L CA 1.251 56.055 54.840 -0.059 0.000 0.834 365 L CB -0.663 41.368 42.059 -0.047 0.000 1.029 365 L HN 0.450 nan 8.230 nan 0.000 0.473 366 Q N -0.150 119.626 119.800 -0.039 0.000 2.170 366 Q HA -0.211 4.131 4.340 0.003 0.000 0.203 366 Q C 1.431 177.417 176.000 -0.024 0.000 0.976 366 Q CA 1.444 57.233 55.803 -0.023 0.000 0.858 366 Q CB -0.354 28.377 28.738 -0.012 0.000 0.907 366 Q HN 0.449 nan 8.270 nan 0.000 0.433 367 E N 1.032 121.210 120.200 -0.037 0.000 2.114 367 E HA -0.215 4.137 4.350 0.003 0.000 0.199 367 E C 2.112 178.696 176.600 -0.027 0.000 1.008 367 E CA 1.594 57.974 56.400 -0.034 0.000 0.810 367 E CB -0.059 29.608 29.700 -0.054 0.000 0.739 367 E HN 0.448 nan 8.360 nan 0.000 0.456 368 R N 0.149 120.629 120.500 -0.033 0.000 2.193 368 R HA -0.065 4.276 4.340 0.003 0.000 0.213 368 R C 2.493 178.783 176.300 -0.017 0.000 1.055 368 R CA 1.057 57.140 56.100 -0.029 0.000 0.995 368 R CB -0.025 30.252 30.300 -0.038 0.000 0.893 368 R HN 0.171 nan 8.270 nan 0.000 0.459 369 V N -2.488 117.417 119.914 -0.014 0.000 2.649 369 V HA 0.127 4.249 4.120 0.003 0.000 0.248 369 V C 2.283 178.375 176.094 -0.003 0.000 1.054 369 V CA 1.190 63.486 62.300 -0.007 0.000 1.073 369 V CB -0.581 31.238 31.823 -0.006 0.000 0.699 369 V HN 0.159 nan 8.190 nan 0.000 0.463 370 A N 1.107 123.925 122.820 -0.004 0.000 1.908 370 A HA -0.222 4.100 4.320 0.003 0.000 0.218 370 A C 2.306 179.893 177.584 0.005 0.000 1.181 370 A CA 2.400 54.436 52.037 -0.000 0.000 0.627 370 A CB -0.571 18.429 19.000 -0.001 0.000 0.818 370 A HN 0.600 nan 8.150 nan 0.000 0.445 371 K N -1.250 119.154 120.400 0.007 0.000 2.366 371 K HA 0.238 4.559 4.320 0.003 0.000 0.198 371 K C 1.103 177.714 176.600 0.018 0.000 1.044 371 K CA 0.756 57.054 56.287 0.019 0.000 0.973 371 K CB 0.018 32.532 32.500 0.023 0.000 0.767 371 K HN 0.475 nan 8.250 nan 0.000 0.475 372 L N -1.654 119.573 121.223 0.008 0.000 3.017 372 L HA 0.252 4.594 4.340 0.003 0.000 0.265 372 L C 1.165 178.038 176.870 0.005 0.000 1.128 372 L CA -0.096 54.749 54.840 0.007 0.000 0.984 372 L CB 0.430 42.489 42.059 0.001 0.000 1.464 372 L HN 0.016 nan 8.230 nan 0.000 0.556 373 A N 0.259 123.081 122.820 0.002 0.000 3.637 373 A HA 0.494 4.816 4.320 0.003 0.000 0.192 373 A C 1.753 179.338 177.584 0.002 0.000 1.783 373 A CA 0.650 52.688 52.037 0.001 0.000 1.891 373 A CB -1.279 17.721 19.000 -0.000 0.000 1.430 373 A HN 0.124 nan 8.150 nan 0.000 0.460 374 G N -1.512 107.288 108.800 0.001 0.000 2.448 374 G HA2 0.398 4.360 3.960 0.003 0.000 0.219 374 G HA3 0.398 4.360 3.960 0.003 0.000 0.219 374 G C 0.948 175.848 174.900 0.000 0.000 1.127 374 G CA 1.279 46.379 45.100 0.000 0.000 0.766 374 G HN 2.116 nan 8.290 nan 0.000 0.552 375 G N -2.235 106.565 108.800 0.001 0.000 2.343 375 G HA2 0.227 4.189 3.960 0.003 0.000 0.465 375 G HA3 0.227 4.189 3.960 0.003 0.000 0.465 375 G C -1.190 173.709 174.900 -0.001 0.000 1.282 375 G CA -0.425 44.675 45.100 0.001 0.000 0.996 375 G HN 0.712 nan 8.290 nan 0.000 0.521 376 V N 0.364 120.277 119.914 -0.002 0.000 2.472 376 V HA 0.852 4.973 4.120 0.003 0.000 0.290 376 V C 0.780 176.871 176.094 -0.006 0.000 1.037 376 V CA 0.290 62.589 62.300 -0.003 0.000 0.908 376 V CB 0.913 32.734 31.823 -0.003 0.000 0.985 376 V HN 2.145 nan 8.190 nan 0.000 0.454 377 A N 3.936 126.752 122.820 -0.007 0.000 2.539 377 A HA 0.957 5.279 4.320 0.003 0.000 0.296 377 A C -1.357 176.221 177.584 -0.010 0.000 1.073 377 A CA -0.607 51.424 52.037 -0.009 0.000 0.700 377 A CB 2.265 21.259 19.000 -0.010 0.000 1.296 377 A HN 0.743 nan 8.150 nan 0.000 0.405 378 V N 1.792 121.699 119.914 -0.012 0.000 2.733 378 V HA 0.351 4.473 4.120 0.003 0.000 0.306 378 V C -0.720 175.366 176.094 -0.014 0.000 1.084 378 V CA -0.176 62.117 62.300 -0.012 0.000 0.905 378 V CB 1.835 33.652 31.823 -0.010 0.000 1.010 378 V HN 0.765 nan 8.190 nan 0.000 0.424 379 I N 4.041 124.601 120.570 -0.017 0.000 2.294 379 I HA 0.261 4.432 4.170 0.003 0.000 0.295 379 I C 0.490 176.599 176.117 -0.014 0.000 1.098 379 I CA -0.173 61.117 61.300 -0.018 0.000 1.277 379 I CB 0.529 38.514 38.000 -0.024 0.000 1.434 379 I HN 0.529 nan 8.210 nan 0.000 0.498 380 K N 5.816 126.209 120.400 -0.012 0.000 2.171 380 K HA 0.258 4.580 4.320 0.003 0.000 0.274 380 K C -0.448 176.146 176.600 -0.010 0.000 1.110 380 K CA -0.346 55.935 56.287 -0.010 0.000 0.952 380 K CB 0.600 33.094 32.500 -0.010 0.000 1.309 380 K HN 0.362 nan 8.250 nan 0.000 0.414 381 V N 2.440 122.348 119.914 -0.010 0.000 2.585 381 V HA 0.057 4.179 4.120 0.003 0.000 0.296 381 V C 1.004 177.093 176.094 -0.009 0.000 1.035 381 V CA -0.144 62.150 62.300 -0.010 0.000 1.084 381 V CB 1.013 32.830 31.823 -0.009 0.000 0.953 381 V HN 0.829 nan 8.190 nan 0.000 0.483 382 G N 3.142 111.936 108.800 -0.010 0.000 2.343 382 G HA2 0.738 4.700 3.960 0.003 0.000 0.319 382 G HA3 0.738 4.700 3.960 0.003 0.000 0.319 382 G C -0.448 174.447 174.900 -0.008 0.000 1.126 382 G CA 0.262 45.357 45.100 -0.009 0.000 0.889 382 G HN 1.286 nan 8.290 nan 0.000 0.457 383 A N 0.769 123.584 122.820 -0.008 0.000 2.586 383 A HA 0.819 5.141 4.320 0.003 0.000 0.291 383 A C 0.383 177.963 177.584 -0.007 0.000 1.062 383 A CA 0.309 52.341 52.037 -0.007 0.000 0.666 383 A CB 0.646 19.642 19.000 -0.007 0.000 1.281 383 A HN 1.714 nan 8.150 nan 0.000 0.421 384 A N 0.001 122.816 122.820 -0.007 0.000 1.919 384 A HA 0.496 4.818 4.320 0.003 0.000 0.211 384 A C 1.417 178.996 177.584 -0.007 0.000 1.310 384 A CA 1.893 53.926 52.037 -0.007 0.000 0.651 384 A CB -1.020 17.976 19.000 -0.007 0.000 0.996 384 A HN 1.993 nan 8.150 nan 0.000 0.479 385 T N -2.548 112.001 114.554 -0.008 0.000 2.816 385 T HA 0.391 4.743 4.350 0.003 0.000 0.282 385 T C 0.627 175.321 174.700 -0.009 0.000 0.993 385 T CA 0.387 62.482 62.100 -0.009 0.000 0.994 385 T CB 1.381 70.243 68.868 -0.010 0.000 1.025 385 T HN 0.223 nan 8.240 nan 0.000 0.529 386 E N -0.207 119.987 120.200 -0.010 0.000 2.076 386 E HA -0.043 4.309 4.350 0.003 0.000 0.190 386 E C 2.143 178.736 176.600 -0.012 0.000 0.979 386 E CA 1.228 57.622 56.400 -0.011 0.000 0.807 386 E CB -0.583 29.109 29.700 -0.012 0.000 0.761 386 E HN 0.615 nan 8.360 nan 0.000 0.454 387 V N -0.659 119.246 119.914 -0.014 0.000 2.490 387 V HA -0.217 3.905 4.120 0.003 0.000 0.250 387 V C 2.101 178.188 176.094 -0.010 0.000 1.061 387 V CA 2.225 64.517 62.300 -0.014 0.000 1.064 387 V CB -0.515 31.298 31.823 -0.017 0.000 0.670 387 V HN 0.222 nan 8.190 nan 0.000 0.461 388 E N -0.179 120.015 120.200 -0.009 0.000 2.076 388 E HA -0.186 4.165 4.350 0.003 0.000 0.190 388 E C 2.099 178.695 176.600 -0.007 0.000 0.979 388 E CA 1.285 57.681 56.400 -0.008 0.000 0.807 388 E CB -0.154 29.542 29.700 -0.008 0.000 0.761 388 E HN 0.549 nan 8.360 nan 0.000 0.454 389 M N 1.183 120.779 119.600 -0.006 0.000 2.267 389 M HA -0.136 4.346 4.480 0.003 0.000 0.263 389 M C 1.473 177.771 176.300 -0.003 0.000 1.063 389 M CA 1.549 56.846 55.300 -0.005 0.000 1.090 389 M CB 0.081 32.678 32.600 -0.005 0.000 1.392 389 M HN -0.063 nan 8.290 nan 0.000 0.422 390 K N -0.256 120.142 120.400 -0.003 0.000 1.980 390 K HA -0.163 4.159 4.320 0.003 0.000 0.208 390 K C 1.849 178.449 176.600 0.001 0.000 1.043 390 K CA 1.710 57.997 56.287 -0.000 0.000 0.938 390 K CB -0.339 32.159 32.500 -0.003 0.000 0.724 390 K HN 0.490 nan 8.250 nan 0.000 0.438 391 E N 1.770 121.969 120.200 -0.002 0.000 2.072 391 E HA -0.229 4.123 4.350 0.003 0.000 0.191 391 E C 1.880 178.479 176.600 -0.002 0.000 0.985 391 E CA 1.508 57.908 56.400 -0.001 0.000 0.801 391 E CB -0.123 29.575 29.700 -0.003 0.000 0.750 391 E HN 0.017 nan 8.360 nan 0.000 0.452 392 K N 1.112 121.509 120.400 -0.005 0.000 2.032 392 K HA -0.176 4.146 4.320 0.003 0.000 0.209 392 K C 2.149 178.744 176.600 -0.008 0.000 1.048 392 K CA 2.125 58.407 56.287 -0.007 0.000 0.927 392 K CB -0.261 32.234 32.500 -0.008 0.000 0.712 392 K HN 0.192 nan 8.250 nan 0.000 0.441 393 K N -0.535 119.862 120.400 -0.005 0.000 2.097 393 K HA -0.023 4.299 4.320 0.003 0.000 0.205 393 K C 1.861 178.461 176.600 -0.001 0.000 1.050 393 K CA 1.132 57.416 56.287 -0.005 0.000 0.938 393 K CB -0.271 32.229 32.500 0.000 0.000 0.718 393 K HN 0.230 nan 8.250 nan 0.000 0.442 394 A N 1.387 124.211 122.820 0.006 0.000 1.883 394 A HA -0.166 4.156 4.320 0.003 0.000 0.217 394 A C 1.972 179.560 177.584 0.006 0.000 1.186 394 A CA 1.535 53.581 52.037 0.015 0.000 0.624 394 A CB -0.496 18.514 19.000 0.018 0.000 0.822 394 A HN 0.323 nan 8.150 nan 0.000 0.444 395 R N -0.714 119.785 120.500 -0.002 0.000 2.293 395 R HA -0.015 4.326 4.340 0.003 0.000 0.219 395 R C 1.601 177.887 176.300 -0.024 0.000 1.091 395 R CA 1.053 57.148 56.100 -0.009 0.000 1.004 395 R CB -0.257 30.038 30.300 -0.008 0.000 0.865 395 R HN 0.453 nan 8.270 nan 0.000 0.469 396 V N 0.181 120.076 119.914 -0.032 0.000 2.575 396 V HA -0.086 4.035 4.120 0.003 0.000 0.242 396 V C 2.139 178.171 176.094 -0.103 0.000 1.045 396 V CA 1.029 63.296 62.300 -0.056 0.000 1.065 396 V CB -0.133 31.664 31.823 -0.044 0.000 0.717 396 V HN 0.193 nan 8.190 nan 0.000 0.467 397 E N 0.720 120.867 120.200 -0.089 0.000 2.013 397 E HA -0.256 4.096 4.350 0.003 0.000 0.202 397 E C 1.842 178.282 176.600 -0.266 0.000 1.018 397 E CA 1.853 58.163 56.400 -0.151 0.000 0.834 397 E CB -0.278 29.444 29.700 0.037 0.000 0.770 397 E HN 0.571 nan 8.360 nan 0.000 0.459 398 D N -0.233 120.152 120.400 -0.025 0.000 2.312 398 D HA -0.032 4.609 4.640 0.003 0.000 0.211 398 D C 1.636 177.935 176.300 -0.001 0.000 0.964 398 D CA 0.643 54.688 54.000 0.074 0.000 0.877 398 D CB 0.110 40.976 40.800 0.109 0.000 0.924 398 D HN 0.111 nan 8.370 nan 0.000 0.515 399 A N 1.233 124.022 122.820 -0.051 0.000 1.968 399 A HA -0.061 4.261 4.320 0.003 0.000 0.217 399 A C 2.087 179.620 177.584 -0.085 0.000 1.169 399 A CA 0.378 52.386 52.037 -0.048 0.000 0.638 399 A CB -0.379 18.597 19.000 -0.041 0.000 0.812 399 A HN 0.195 nan 8.150 nan 0.000 0.446 400 L N -0.588 120.526 121.223 -0.183 0.000 2.056 400 L HA -0.124 4.218 4.340 0.003 0.000 0.207 400 L C 2.202 178.950 176.870 -0.203 0.000 1.078 400 L CA 2.088 56.797 54.840 -0.218 0.000 0.749 400 L CB -1.185 40.701 42.059 -0.288 0.000 0.901 400 L HN 0.484 nan 8.230 nan 0.000 0.433 401 H N 0.176 119.253 119.070 0.012 0.000 2.389 401 H HA 0.003 4.561 4.556 0.003 0.000 0.299 401 H C 2.238 177.576 175.328 0.017 0.000 1.081 401 H CA 1.263 57.321 56.048 0.016 0.000 1.345 401 H CB -0.430 29.344 29.762 0.020 0.000 1.393 401 H HN 0.437 nan 8.280 nan 0.000 0.520 402 A N 0.924 123.796 122.820 0.087 0.000 1.902 402 A HA -0.172 4.149 4.320 0.003 0.000 0.217 402 A C 2.668 180.272 177.584 0.032 0.000 1.181 402 A CA 2.407 54.477 52.037 0.055 0.000 0.623 402 A CB -0.932 18.089 19.000 0.035 0.000 0.818 402 A HN 0.591 nan 8.150 nan 0.000 0.443 403 T N -2.155 112.406 114.554 0.012 0.000 2.777 403 T HA -0.129 4.222 4.350 0.003 0.000 0.266 403 T C 1.981 176.691 174.700 0.016 0.000 1.040 403 T CA 1.020 63.123 62.100 0.005 0.000 1.141 403 T CB -0.357 68.505 68.868 -0.011 0.000 0.868 403 T HN 0.371 nan 8.240 nan 0.000 0.444 404 R N 1.774 122.291 120.500 0.028 0.000 2.083 404 R HA 0.050 4.392 4.340 0.003 0.000 0.237 404 R C 2.940 179.267 176.300 0.045 0.000 1.137 404 R CA 1.605 57.731 56.100 0.044 0.000 0.951 404 R CB -1.302 29.044 30.300 0.077 0.000 0.851 404 R HN 0.585 nan 8.270 nan 0.000 0.434 405 A N 1.151 124.004 122.820 0.054 0.000 1.933 405 A HA -0.085 4.237 4.320 0.003 0.000 0.218 405 A C 2.405 180.006 177.584 0.029 0.000 1.175 405 A CA 1.828 53.892 52.037 0.045 0.000 0.628 405 A CB -0.501 18.532 19.000 0.056 0.000 0.814 405 A HN 0.385 nan 8.150 nan 0.000 0.444 406 A N -0.685 122.150 122.820 0.024 0.000 1.898 406 A HA 0.031 4.353 4.320 0.003 0.000 0.216 406 A C 2.202 179.794 177.584 0.013 0.000 1.181 406 A CA 1.665 53.711 52.037 0.016 0.000 0.620 406 A CB -0.841 18.166 19.000 0.012 0.000 0.819 406 A HN 0.374 nan 8.150 nan 0.000 0.442 407 V N 1.156 121.079 119.914 0.014 0.000 2.407 407 V HA -0.274 3.848 4.120 0.003 0.000 0.248 407 V C 2.555 178.656 176.094 0.013 0.000 1.055 407 V CA 2.322 64.629 62.300 0.012 0.000 1.049 407 V CB -0.869 30.961 31.823 0.012 0.000 0.662 407 V HN 0.925 nan 8.190 nan 0.000 0.455 408 E N 0.134 120.344 120.200 0.016 0.000 2.158 408 E HA -0.181 4.170 4.350 0.003 0.000 0.191 408 E C 1.888 178.495 176.600 0.011 0.000 0.982 408 E CA 1.424 57.833 56.400 0.015 0.000 0.823 408 E CB -0.029 29.682 29.700 0.019 0.000 0.766 408 E HN 0.666 nan 8.360 nan 0.000 0.468 409 E N -0.075 120.132 120.200 0.011 0.000 2.639 409 E HA 0.219 4.571 4.350 0.003 0.000 0.225 409 E C 0.264 176.868 176.600 0.005 0.000 0.921 409 E CA 0.360 56.764 56.400 0.007 0.000 1.184 409 E CB 1.104 30.808 29.700 0.006 0.000 1.160 409 E HN 0.345 nan 8.360 nan 0.000 0.547 410 G N 0.325 109.129 108.800 0.007 0.000 2.548 410 G HA2 -0.163 3.798 3.960 0.003 0.000 0.208 410 G HA3 -0.163 3.798 3.960 0.003 0.000 0.208 410 G C -0.552 174.351 174.900 0.006 0.000 1.308 410 G CA -0.492 44.612 45.100 0.006 0.000 0.924 410 G HN 0.714 nan 8.290 nan 0.000 0.540 411 V N -2.786 117.132 119.914 0.005 0.000 3.078 411 V HA 0.993 5.115 4.120 0.003 0.000 0.311 411 V C 0.464 176.562 176.094 0.006 0.000 1.138 411 V CA 0.109 62.412 62.300 0.006 0.000 1.007 411 V CB 1.254 33.080 31.823 0.005 0.000 1.045 411 V HN 2.504 nan 8.190 nan 0.000 0.432 412 V N -1.035 118.884 119.914 0.008 0.000 3.160 412 V HA 1.019 5.140 4.120 0.003 0.000 0.310 412 V C 0.433 176.534 176.094 0.012 0.000 1.181 412 V CA -0.698 61.608 62.300 0.010 0.000 1.047 412 V CB 1.350 33.179 31.823 0.010 0.000 1.068 412 V HN 2.171 nan 8.190 nan 0.000 0.441 413 A N 0.964 123.794 122.820 0.017 0.000 2.524 413 A HA 0.632 4.954 4.320 0.003 0.000 0.250 413 A C 0.855 178.452 177.584 0.021 0.000 1.078 413 A CA 0.653 52.703 52.037 0.021 0.000 0.761 413 A CB -0.628 18.391 19.000 0.031 0.000 1.012 413 A HN 1.977 nan 8.150 nan 0.000 0.500 414 G N 0.762 109.571 108.800 0.016 0.000 2.535 414 G HA2 0.514 4.475 3.960 0.003 0.000 0.282 414 G HA3 0.514 4.475 3.960 0.003 0.000 0.282 414 G C 1.179 176.091 174.900 0.019 0.000 1.350 414 G CA -0.037 45.071 45.100 0.013 0.000 1.039 414 G HN 2.227 nan 8.290 nan 0.000 0.509 415 G N -2.200 106.610 108.800 0.017 0.000 2.187 415 G HA2 0.183 4.144 3.960 0.003 0.000 0.261 415 G HA3 0.183 4.144 3.960 0.003 0.000 0.261 415 G C 1.532 176.451 174.900 0.031 0.000 1.000 415 G CA 1.276 46.391 45.100 0.024 0.000 0.718 415 G HN 2.528 nan 8.290 nan 0.000 0.519 416 G N -2.533 106.283 108.800 0.028 0.000 2.179 416 G HA2 -0.174 3.788 3.960 0.003 0.000 0.260 416 G HA3 -0.174 3.788 3.960 0.003 0.000 0.260 416 G C 1.428 176.349 174.900 0.035 0.000 0.977 416 G CA 1.434 46.551 45.100 0.029 0.000 0.641 416 G HN 1.633 nan 8.290 nan 0.000 0.533 417 V N 0.668 120.608 119.914 0.043 0.000 2.427 417 V HA 0.140 4.261 4.120 0.003 0.000 0.248 417 V C 3.053 179.176 176.094 0.048 0.000 1.051 417 V CA 2.847 65.181 62.300 0.057 0.000 1.048 417 V CB -0.534 31.335 31.823 0.076 0.000 0.666 417 V HN 1.117 nan 8.190 nan 0.000 0.456 418 A N -0.411 122.431 122.820 0.036 0.000 1.908 418 A HA -0.224 4.098 4.320 0.003 0.000 0.218 418 A C 2.123 179.721 177.584 0.023 0.000 1.181 418 A CA 2.224 54.278 52.037 0.029 0.000 0.627 418 A CB -0.687 18.326 19.000 0.021 0.000 0.818 418 A HN 0.524 nan 8.150 nan 0.000 0.445 419 L N -0.033 121.203 121.223 0.020 0.000 2.046 419 L HA -0.137 4.205 4.340 0.003 0.000 0.208 419 L C 2.305 179.186 176.870 0.019 0.000 1.077 419 L CA 1.752 56.601 54.840 0.015 0.000 0.747 419 L CB -0.354 41.713 42.059 0.013 0.000 0.896 419 L HN 0.465 nan 8.230 nan 0.000 0.432 420 I N -1.146 119.440 120.570 0.027 0.000 2.226 420 I HA -0.282 3.890 4.170 0.003 0.000 0.245 420 I C 2.445 178.579 176.117 0.028 0.000 1.100 420 I CA 0.715 62.033 61.300 0.030 0.000 1.374 420 I CB -0.440 37.585 38.000 0.043 0.000 1.057 420 I HN 0.239 nan 8.210 nan 0.000 0.413 421 R N 0.736 121.255 120.500 0.031 0.000 2.066 421 R HA -0.102 4.240 4.340 0.003 0.000 0.232 421 R C 2.361 178.672 176.300 0.017 0.000 1.131 421 R CA 1.699 57.815 56.100 0.027 0.000 0.955 421 R CB -1.424 28.895 30.300 0.032 0.000 0.851 421 R HN 0.464 nan 8.270 nan 0.000 0.432 422 V N -1.202 118.720 119.914 0.015 0.000 2.626 422 V HA 0.006 4.128 4.120 0.003 0.000 0.252 422 V C 2.289 178.387 176.094 0.007 0.000 1.067 422 V CA 1.535 63.840 62.300 0.009 0.000 1.081 422 V CB -1.052 30.775 31.823 0.006 0.000 0.686 422 V HN 0.158 nan 8.190 nan 0.000 0.468 423 A N 1.889 124.715 122.820 0.009 0.000 1.908 423 A HA -0.195 4.127 4.320 0.003 0.000 0.218 423 A C 2.642 180.230 177.584 0.007 0.000 1.181 423 A CA 2.786 54.827 52.037 0.008 0.000 0.627 423 A CB -1.114 17.893 19.000 0.010 0.000 0.818 423 A HN 0.981 nan 8.150 nan 0.000 0.445 424 S N -0.074 115.630 115.700 0.008 0.000 2.383 424 S HA -0.159 4.313 4.470 0.003 0.000 0.227 424 S C 1.791 176.393 174.600 0.003 0.000 1.026 424 S CA 1.403 59.606 58.200 0.005 0.000 0.981 424 S CB -0.417 62.786 63.200 0.005 0.000 0.818 424 S HN 0.603 nan 8.310 nan 0.000 0.472 425 K N 0.869 121.271 120.400 0.004 0.000 2.280 425 K HA 0.110 4.432 4.320 0.003 0.000 0.202 425 K C 1.283 177.884 176.600 0.002 0.000 1.047 425 K CA 1.034 57.323 56.287 0.003 0.000 0.942 425 K CB -0.358 32.144 32.500 0.004 0.000 0.739 425 K HN 0.445 nan 8.250 nan 0.000 0.457 426 L N -0.028 121.196 121.223 0.002 0.000 2.700 426 L HA 0.199 4.541 4.340 0.003 0.000 0.234 426 L C 1.900 178.771 176.870 0.001 0.000 1.156 426 L CA -0.349 54.492 54.840 0.001 0.000 0.946 426 L CB 0.030 42.090 42.059 0.001 0.000 1.216 426 L HN 0.057 nan 8.230 nan 0.000 0.493 427 A N 0.198 123.018 122.820 0.001 0.000 1.917 427 A HA -0.235 4.087 4.320 0.003 0.000 0.219 427 A C 1.776 179.361 177.584 0.000 0.000 1.182 427 A CA 1.985 54.022 52.037 0.000 0.000 0.633 427 A CB -0.205 18.794 19.000 -0.001 0.000 0.819 427 A HN 0.356 nan 8.150 nan 0.000 0.448 428 D N -1.230 119.170 120.400 -0.000 0.000 2.363 428 D HA 0.163 4.805 4.640 0.003 0.000 0.214 428 D C 0.098 176.398 176.300 0.000 0.000 1.093 428 D CA -0.310 53.690 54.000 -0.000 0.000 0.837 428 D CB -0.003 40.796 40.800 -0.001 0.000 0.948 428 D HN 0.324 nan 8.370 nan 0.000 0.507 429 L N 2.061 123.285 121.223 0.001 0.000 2.559 429 L HA -0.012 4.329 4.340 0.003 0.000 0.274 429 L C 0.079 176.950 176.870 0.001 0.000 1.205 429 L CA 0.678 55.518 54.840 0.001 0.000 0.907 429 L CB 0.158 42.218 42.059 0.001 0.000 1.153 429 L HN -0.224 nan 8.230 nan 0.000 0.490 430 R N 3.316 123.816 120.500 0.002 0.000 2.892 430 R HA 0.727 5.069 4.340 0.003 0.000 0.265 430 R C 0.128 176.429 176.300 0.002 0.000 1.025 430 R CA -0.287 55.815 56.100 0.002 0.000 0.982 430 R CB 1.156 31.457 30.300 0.002 0.000 1.185 430 R HN 0.797 nan 8.270 nan 0.000 0.484 431 G N -0.360 108.442 108.800 0.003 0.000 3.019 431 G HA2 0.157 4.119 3.960 0.003 0.000 0.152 431 G HA3 0.157 4.119 3.960 0.003 0.000 0.152 431 G C 0.099 175.001 174.900 0.003 0.000 1.320 431 G CA -0.125 44.977 45.100 0.003 0.000 1.013 431 G HN 0.411 nan 8.290 nan 0.000 0.593 432 Q N -0.226 119.576 119.800 0.004 0.000 2.302 432 Q HA 0.135 4.477 4.340 0.003 0.000 0.202 432 Q C 0.106 176.108 176.000 0.004 0.000 0.936 432 Q CA 0.608 56.413 55.803 0.004 0.000 0.886 432 Q CB 0.226 28.966 28.738 0.004 0.000 0.986 432 Q HN 0.594 nan 8.270 nan 0.000 0.487 433 N N -1.612 117.090 118.700 0.004 0.000 2.853 433 N HA 0.019 4.761 4.740 0.003 0.000 0.258 433 N C -0.093 175.419 175.510 0.004 0.000 1.444 433 N CA -0.475 52.578 53.050 0.004 0.000 0.837 433 N CB 0.749 39.238 38.487 0.005 0.000 1.489 433 N HN -0.256 nan 8.380 nan 0.000 0.529 434 E N -0.172 120.030 120.200 0.004 0.000 2.204 434 E HA -0.073 4.279 4.350 0.003 0.000 0.194 434 E C 0.156 176.759 176.600 0.005 0.000 0.989 434 E CA 1.533 57.935 56.400 0.004 0.000 0.824 434 E CB -0.291 29.411 29.700 0.004 0.000 0.756 434 E HN 0.662 nan 8.360 nan 0.000 0.477 435 D N -0.086 120.317 120.400 0.006 0.000 2.123 435 D HA -0.189 4.453 4.640 0.003 0.000 0.196 435 D C 1.829 178.133 176.300 0.007 0.000 0.992 435 D CA 1.306 55.310 54.000 0.007 0.000 0.833 435 D CB -0.113 40.692 40.800 0.008 0.000 0.954 435 D HN 0.281 nan 8.370 nan 0.000 0.455 436 Q N -0.046 119.758 119.800 0.007 0.000 2.119 436 Q HA -0.079 4.263 4.340 0.003 0.000 0.201 436 Q C 1.678 177.681 176.000 0.006 0.000 0.972 436 Q CA 0.731 56.538 55.803 0.006 0.000 0.847 436 Q CB 0.007 28.749 28.738 0.006 0.000 0.903 436 Q HN 0.293 nan 8.270 nan 0.000 0.433 437 N N 0.146 118.849 118.700 0.005 0.000 2.120 437 N HA -0.124 4.618 4.740 0.003 0.000 0.188 437 N C 1.850 177.363 175.510 0.005 0.000 1.024 437 N CA 1.048 54.100 53.050 0.004 0.000 0.852 437 N CB -0.351 38.138 38.487 0.004 0.000 1.003 437 N HN 0.052 nan 8.380 nan 0.000 0.424 438 V N 0.960 120.877 119.914 0.006 0.000 2.407 438 V HA -0.131 3.991 4.120 0.003 0.000 0.248 438 V C 2.426 178.524 176.094 0.007 0.000 1.055 438 V CA 1.931 64.235 62.300 0.006 0.000 1.049 438 V CB -1.213 30.614 31.823 0.007 0.000 0.662 438 V HN 0.343 nan 8.190 nan 0.000 0.455 439 G N 0.138 108.942 108.800 0.008 0.000 2.421 439 G HA2 -0.234 3.728 3.960 0.003 0.000 0.216 439 G HA3 -0.234 3.728 3.960 0.003 0.000 0.216 439 G C 1.570 176.474 174.900 0.007 0.000 1.171 439 G CA 1.127 46.232 45.100 0.008 0.000 0.775 439 G HN 0.482 nan 8.290 nan 0.000 0.543 440 I N 0.272 120.846 120.570 0.006 0.000 2.151 440 I HA -0.146 4.026 4.170 0.003 0.000 0.243 440 I C 2.122 178.242 176.117 0.005 0.000 1.080 440 I CA 1.171 62.474 61.300 0.005 0.000 1.339 440 I CB -0.065 37.937 38.000 0.004 0.000 1.039 440 I HN -0.022 nan 8.210 nan 0.000 0.409 441 K N 0.168 120.571 120.400 0.005 0.000 2.569 441 K HA 0.071 4.393 4.320 0.003 0.000 0.193 441 K C 1.210 177.814 176.600 0.007 0.000 1.026 441 K CA 0.297 56.588 56.287 0.006 0.000 1.093 441 K CB -0.087 32.416 32.500 0.005 0.000 0.849 441 K HN 0.174 nan 8.250 nan 0.000 0.509 442 V N -0.983 118.936 119.914 0.008 0.000 2.806 442 V HA 0.073 4.194 4.120 0.003 0.000 0.239 442 V C 1.928 178.028 176.094 0.010 0.000 1.113 442 V CA 1.196 63.501 62.300 0.009 0.000 1.137 442 V CB 0.054 31.883 31.823 0.011 0.000 0.865 442 V HN 0.251 nan 8.190 nan 0.000 0.482 443 A N 0.395 123.220 122.820 0.009 0.000 1.865 443 A HA -0.180 4.142 4.320 0.003 0.000 0.217 443 A C 2.136 179.724 177.584 0.007 0.000 1.191 443 A CA 1.980 54.022 52.037 0.007 0.000 0.623 443 A CB -0.660 18.343 19.000 0.005 0.000 0.826 443 A HN 0.472 nan 8.150 nan 0.000 0.444 444 L N -1.356 119.871 121.223 0.006 0.000 2.083 444 L HA -0.152 4.190 4.340 0.003 0.000 0.209 444 L C 2.801 179.676 176.870 0.008 0.000 1.083 444 L CA 1.553 56.396 54.840 0.006 0.000 0.752 444 L CB -0.548 41.514 42.059 0.005 0.000 0.899 444 L HN 0.443 nan 8.230 nan 0.000 0.433 445 R N 0.593 121.098 120.500 0.009 0.000 2.096 445 R HA -0.159 4.183 4.340 0.003 0.000 0.235 445 R C 2.246 178.553 176.300 0.012 0.000 1.127 445 R CA 1.402 57.508 56.100 0.010 0.000 0.968 445 R CB -0.188 30.118 30.300 0.009 0.000 0.861 445 R HN 0.345 nan 8.270 nan 0.000 0.440 446 A N 0.382 123.209 122.820 0.012 0.000 2.172 446 A HA -0.100 4.222 4.320 0.003 0.000 0.216 446 A C 1.952 179.545 177.584 0.015 0.000 1.154 446 A CA 0.936 52.981 52.037 0.014 0.000 0.701 446 A CB -0.326 18.683 19.000 0.014 0.000 0.789 446 A HN 0.332 nan 8.150 nan 0.000 0.465 447 M N -0.738 118.870 119.600 0.013 0.000 2.549 447 M HA -0.100 4.382 4.480 0.003 0.000 0.260 447 M C 1.446 177.758 176.300 0.020 0.000 1.076 447 M CA 0.953 56.261 55.300 0.015 0.000 1.090 447 M CB -0.273 32.335 32.600 0.012 0.000 1.418 447 M HN 0.456 nan 8.290 nan 0.000 0.486 448 E N 0.512 120.724 120.200 0.020 0.000 2.358 448 E HA -0.057 4.295 4.350 0.003 0.000 0.195 448 E C 2.082 178.697 176.600 0.024 0.000 1.010 448 E CA 0.624 57.039 56.400 0.024 0.000 0.856 448 E CB 0.023 29.737 29.700 0.023 0.000 0.795 448 E HN 0.506 nan 8.360 nan 0.000 0.504 449 A N 2.192 125.025 122.820 0.021 0.000 1.877 449 A HA -0.119 4.202 4.320 0.003 0.000 0.216 449 A C -0.345 177.252 177.584 0.023 0.000 1.186 449 A CA 1.111 53.161 52.037 0.021 0.000 0.620 449 A CB -1.349 17.663 19.000 0.020 0.000 0.822 449 A HN 0.134 nan 8.150 nan 0.000 0.443 450 P HA -0.178 nan 4.420 nan 0.000 0.214 450 P C 1.853 179.170 177.300 0.027 0.000 1.163 450 P CA 0.910 64.025 63.100 0.025 0.000 0.889 450 P CB -0.160 31.554 31.700 0.024 0.000 0.790 451 L N 0.014 121.256 121.223 0.031 0.000 1.989 451 L HA -0.183 4.159 4.340 0.003 0.000 0.211 451 L C 2.209 179.098 176.870 0.032 0.000 1.071 451 L CA 2.156 57.019 54.840 0.037 0.000 0.749 451 L CB -1.046 41.041 42.059 0.046 0.000 0.890 451 L HN -0.047 nan 8.230 nan 0.000 0.431 452 R N -0.727 119.789 120.500 0.027 0.000 2.105 452 R HA -0.193 4.149 4.340 0.003 0.000 0.239 452 R C 2.105 178.416 176.300 0.019 0.000 1.135 452 R CA 1.510 57.623 56.100 0.021 0.000 0.967 452 R CB -0.091 30.220 30.300 0.019 0.000 0.861 452 R HN 0.541 nan 8.270 nan 0.000 0.442 453 Q N 0.069 119.881 119.800 0.021 0.000 2.269 453 Q HA 0.038 4.379 4.340 0.003 0.000 0.201 453 Q C 2.112 178.124 176.000 0.020 0.000 0.946 453 Q CA 0.839 56.653 55.803 0.019 0.000 0.877 453 Q CB 0.051 28.801 28.738 0.019 0.000 0.963 453 Q HN 0.398 nan 8.270 nan 0.000 0.472 454 I N -0.081 120.503 120.570 0.023 0.000 2.179 454 I HA -0.243 3.929 4.170 0.003 0.000 0.242 454 I C 2.149 178.283 176.117 0.027 0.000 1.088 454 I CA 0.877 62.193 61.300 0.025 0.000 1.357 454 I CB -0.299 37.719 38.000 0.029 0.000 1.051 454 I HN -0.045 nan 8.210 nan 0.000 0.409 455 V N 0.600 120.531 119.914 0.028 0.000 2.407 455 V HA -0.268 3.854 4.120 0.003 0.000 0.248 455 V C 2.352 178.456 176.094 0.017 0.000 1.055 455 V CA 1.575 63.890 62.300 0.024 0.000 1.049 455 V CB -0.480 31.351 31.823 0.013 0.000 0.662 455 V HN 0.354 nan 8.190 nan 0.000 0.455 456 L N 0.417 121.649 121.223 0.015 0.000 2.056 456 L HA -0.126 4.216 4.340 0.003 0.000 0.207 456 L C 2.221 179.099 176.870 0.013 0.000 1.078 456 L CA 1.897 56.745 54.840 0.012 0.000 0.749 456 L CB -0.937 41.129 42.059 0.012 0.000 0.901 456 L HN 0.314 nan 8.230 nan 0.000 0.433 457 N N -0.818 117.891 118.700 0.015 0.000 2.104 457 N HA -0.231 4.511 4.740 0.003 0.000 0.190 457 N C 1.763 177.282 175.510 0.015 0.000 1.024 457 N CA 1.954 55.013 53.050 0.014 0.000 0.853 457 N CB -0.362 38.134 38.487 0.014 0.000 1.008 457 N HN 0.440 nan 8.380 nan 0.000 0.424 458 C N 0.093 119.405 119.300 0.019 0.000 2.413 458 C HA -0.002 4.460 4.460 0.003 0.000 0.292 458 C C 1.715 176.718 174.990 0.020 0.000 1.435 458 C CA 0.683 59.715 59.018 0.024 0.000 1.791 458 C CB -1.371 26.393 27.740 0.039 0.000 1.784 458 C HN 0.705 nan 8.230 nan 0.000 0.548 459 G N 0.632 109.441 108.800 0.015 0.000 2.137 459 G HA2 -0.187 3.775 3.960 0.003 0.000 0.237 459 G HA3 -0.187 3.775 3.960 0.003 0.000 0.237 459 G C -0.277 174.629 174.900 0.010 0.000 1.002 459 G CA 0.256 45.364 45.100 0.012 0.000 0.702 459 G HN 0.641 nan 8.290 nan 0.000 0.515 460 E N -0.331 119.874 120.200 0.008 0.000 2.299 460 E HA 0.457 4.809 4.350 0.003 0.000 0.260 460 E C -0.457 176.138 176.600 -0.009 0.000 0.944 460 E CA -0.958 55.441 56.400 -0.002 0.000 0.815 460 E CB 1.384 31.081 29.700 -0.005 0.000 1.252 460 E HN 0.353 nan 8.360 nan 0.000 0.418 461 E N 1.848 122.036 120.200 -0.019 0.000 2.070 461 E HA 0.072 4.424 4.350 0.003 0.000 0.282 461 E C -1.870 174.721 176.600 -0.014 0.000 1.104 461 E CA -1.615 54.776 56.400 -0.014 0.000 0.876 461 E CB 0.803 30.495 29.700 -0.014 0.000 1.055 461 E HN 0.219 nan 8.360 nan 0.000 0.401 462 P HA -0.240 nan 4.420 nan 0.000 0.213 462 P C 1.368 178.669 177.300 0.002 0.000 1.170 462 P CA 1.446 64.546 63.100 0.001 0.000 0.902 462 P CB 0.168 31.872 31.700 0.007 0.000 0.789 463 S N -1.545 114.157 115.700 0.003 0.000 2.474 463 S HA -0.063 4.408 4.470 0.003 0.000 0.235 463 S C 1.900 176.501 174.600 0.003 0.000 0.997 463 S CA 0.901 59.104 58.200 0.005 0.000 0.949 463 S CB -1.519 61.684 63.200 0.004 0.000 0.766 463 S HN -0.060 nan 8.310 nan 0.000 0.517 464 V N 1.542 121.453 119.914 -0.005 0.000 2.302 464 V HA -0.075 4.047 4.120 0.003 0.000 0.243 464 V C 2.568 178.659 176.094 -0.006 0.000 1.036 464 V CA 1.379 63.674 62.300 -0.008 0.000 1.020 464 V CB -0.775 31.038 31.823 -0.018 0.000 0.657 464 V HN 0.435 nan 8.190 nan 0.000 0.453 465 V N 0.603 120.499 119.914 -0.030 0.000 2.427 465 V HA -0.207 3.915 4.120 0.003 0.000 0.248 465 V C 2.732 178.850 176.094 0.040 0.000 1.051 465 V CA 1.829 64.106 62.300 -0.038 0.000 1.048 465 V CB -1.218 30.531 31.823 -0.122 0.000 0.666 465 V HN 0.529 nan 8.190 nan 0.000 0.456 466 A N 0.674 123.513 122.820 0.033 0.000 1.902 466 A HA -0.234 4.087 4.320 0.003 0.000 0.217 466 A C 2.059 179.675 177.584 0.053 0.000 1.181 466 A CA 2.192 54.259 52.037 0.049 0.000 0.623 466 A CB -0.658 18.361 19.000 0.032 0.000 0.818 466 A HN 0.579 nan 8.150 nan 0.000 0.443 467 N N -0.218 118.502 118.700 0.034 0.000 2.270 467 N HA -0.106 4.636 4.740 0.003 0.000 0.181 467 N C 1.951 177.475 175.510 0.024 0.000 1.016 467 N CA 2.021 55.083 53.050 0.020 0.000 0.870 467 N CB -0.720 37.770 38.487 0.005 0.000 0.979 467 N HN 0.730 nan 8.380 nan 0.000 0.431 468 T N -1.695 112.891 114.554 0.053 0.000 2.770 468 T HA -0.017 4.335 4.350 0.003 0.000 0.263 468 T C 2.098 176.911 174.700 0.188 0.000 1.039 468 T CA 0.963 63.099 62.100 0.061 0.000 1.142 468 T CB -0.847 68.065 68.868 0.073 0.000 0.868 468 T HN -0.104 nan 8.240 nan 0.000 0.435 469 V N 2.076 122.171 119.914 0.302 0.000 2.332 469 V HA -0.186 3.936 4.120 0.003 0.000 0.248 469 V C 2.823 179.052 176.094 0.225 0.000 1.055 469 V CA 1.957 64.489 62.300 0.387 0.000 1.038 469 V CB -0.652 31.336 31.823 0.276 0.000 0.651 469 V HN 0.525 nan 8.190 nan 0.000 0.450 470 K N -0.045 120.417 120.400 0.105 0.000 2.097 470 K HA -0.093 4.229 4.320 0.003 0.000 0.205 470 K C 2.207 178.785 176.600 -0.037 0.000 1.050 470 K CA 1.381 57.690 56.287 0.036 0.000 0.938 470 K CB -0.530 31.983 32.500 0.022 0.000 0.718 470 K HN 0.570 nan 8.250 nan 0.000 0.442 471 G N 0.982 109.735 108.800 -0.078 0.000 2.421 471 G HA2 -0.074 3.888 3.960 0.003 0.000 0.217 471 G HA3 -0.074 3.888 3.960 0.003 0.000 0.217 471 G C 0.668 175.380 174.900 -0.315 0.000 1.143 471 G CA 0.395 45.402 45.100 -0.155 0.000 0.784 471 G HN 0.337 nan 8.290 nan 0.000 0.541 472 G N 0.254 108.688 108.800 -0.610 0.000 2.403 472 G HA2 0.425 4.387 3.960 0.003 0.000 0.259 472 G HA3 0.425 4.387 3.960 0.003 0.000 0.259 472 G C -0.769 173.809 174.900 -0.536 0.000 1.244 472 G CA -0.378 44.030 45.100 -1.154 0.000 0.849 472 G HN 0.127 nan 8.290 nan 0.000 0.532 473 D N 0.607 120.812 120.400 -0.325 0.000 2.294 473 D HA 0.519 5.161 4.640 0.003 0.000 0.250 473 D C 1.069 177.369 176.300 0.000 0.000 1.058 473 D CA 1.093 55.026 54.000 -0.110 0.000 0.950 473 D CB 1.808 42.556 40.800 -0.086 0.000 1.158 473 D HN 0.747 nan 8.370 nan 0.000 0.453 474 G N 2.206 111.024 108.800 0.029 0.000 2.509 474 G HA2 -0.322 3.640 3.960 0.003 0.000 0.259 474 G HA3 -0.322 3.640 3.960 0.003 0.000 0.259 474 G C 0.521 175.479 174.900 0.096 0.000 1.169 474 G CA 0.138 45.272 45.100 0.057 0.000 0.953 474 G HN 0.549 nan 8.290 nan 0.000 0.563 475 N N 0.089 118.851 118.700 0.105 0.000 2.515 475 N HA 0.209 4.950 4.740 0.003 0.000 0.191 475 N C 0.636 176.242 175.510 0.159 0.000 1.182 475 N CA 0.457 53.571 53.050 0.106 0.000 0.879 475 N CB -0.005 38.525 38.487 0.071 0.000 0.984 475 N HN 0.539 nan 8.380 nan 0.000 0.453 476 Y N 0.824 121.156 120.300 0.053 0.000 2.712 476 Y HA 0.231 4.783 4.550 0.003 0.000 0.333 476 Y C 0.995 176.963 175.900 0.113 0.000 1.225 476 Y CA 0.490 58.640 58.100 0.083 0.000 1.499 476 Y CB 0.165 38.667 38.460 0.070 0.000 1.288 476 Y HN 0.059 nan 8.280 nan 0.000 0.575 477 G N 3.662 112.390 108.800 -0.120 0.000 2.619 477 G HA2 0.263 4.225 3.960 0.003 0.000 0.305 477 G HA3 0.263 4.225 3.960 0.003 0.000 0.305 477 G C -2.546 172.294 174.900 -0.101 0.000 1.330 477 G CA -0.934 44.158 45.100 -0.013 0.000 0.789 477 G HN 0.570 nan 8.290 nan 0.000 0.487 478 Y N 1.388 121.573 120.300 -0.193 0.000 2.352 478 Y HA 0.584 5.136 4.550 0.003 0.000 0.339 478 Y C -0.039 175.696 175.900 -0.275 0.000 0.992 478 Y CA -1.279 56.570 58.100 -0.418 0.000 1.100 478 Y CB 1.650 39.813 38.460 -0.495 0.000 1.192 478 Y HN 0.454 nan 8.280 nan 0.000 0.458 479 N N 4.234 122.474 118.700 -0.767 0.000 2.411 479 N HA 0.150 4.892 4.740 0.003 0.000 0.259 479 N C 0.386 175.497 175.510 -0.664 0.000 1.103 479 N CA 0.615 53.329 53.050 -0.559 0.000 0.954 479 N CB 1.689 39.919 38.487 -0.429 0.000 1.085 479 N HN 0.943 nan 8.380 nan 0.000 0.485 480 A N 3.264 125.885 122.820 -0.331 0.000 2.168 480 A HA 0.084 4.406 4.320 0.003 0.000 0.215 480 A C 1.611 179.094 177.584 -0.169 0.000 1.152 480 A CA 1.480 53.400 52.037 -0.195 0.000 0.716 480 A CB -0.036 18.921 19.000 -0.073 0.000 0.794 480 A HN 0.728 nan 8.150 nan 0.000 0.465 481 A N -1.068 121.638 122.820 -0.190 0.000 1.988 481 A HA 0.160 4.482 4.320 0.003 0.000 0.201 481 A C 2.167 179.663 177.584 -0.148 0.000 1.410 481 A CA 1.468 53.425 52.037 -0.134 0.000 0.832 481 A CB -0.656 18.282 19.000 -0.103 0.000 0.981 481 A HN 0.607 nan 8.150 nan 0.000 0.492 482 T N -2.712 111.727 114.554 -0.192 0.000 3.088 482 T HA 0.125 4.477 4.350 0.003 0.000 0.259 482 T C 0.279 174.843 174.700 -0.228 0.000 1.122 482 T CA 0.894 62.889 62.100 -0.175 0.000 1.095 482 T CB -0.192 68.584 68.868 -0.153 0.000 0.930 482 T HN 0.474 nan 8.240 nan 0.000 0.508 483 E N 1.268 121.234 120.200 -0.391 0.000 2.759 483 E HA -0.151 4.201 4.350 0.003 0.000 0.280 483 E C -0.180 176.159 176.600 -0.435 0.000 1.009 483 E CA 1.021 57.155 56.400 -0.443 0.000 0.849 483 E CB -1.966 27.668 29.700 -0.111 0.000 1.415 483 E HN 1.001 nan 8.360 nan 0.000 0.412 484 E N -1.250 118.571 120.200 -0.631 0.000 2.449 484 E HA 0.578 4.930 4.350 0.003 0.000 0.278 484 E C -0.843 175.511 176.600 -0.409 0.000 0.992 484 E CA -0.943 55.271 56.400 -0.309 0.000 0.807 484 E CB 0.937 30.585 29.700 -0.086 0.000 1.350 484 E HN 0.005 nan 8.360 nan 0.000 0.462 485 Y N -0.261 120.006 120.300 -0.056 0.000 2.354 485 Y HA 0.728 5.280 4.550 0.003 0.000 0.322 485 Y C 0.951 176.708 175.900 -0.238 0.000 1.253 485 Y CA 0.751 58.734 58.100 -0.194 0.000 1.272 485 Y CB 2.071 40.398 38.460 -0.222 0.000 1.255 485 Y HN 0.859 nan 8.280 nan 0.000 0.500 486 G N 0.565 109.244 108.800 -0.203 0.000 2.315 486 G HA2 0.039 4.001 3.960 0.003 0.000 0.294 486 G HA3 0.039 4.001 3.960 0.003 0.000 0.294 486 G C -1.798 173.048 174.900 -0.090 0.000 1.300 486 G CA -1.360 43.677 45.100 -0.105 0.000 0.843 486 G HN 0.543 nan 8.290 nan 0.000 0.527 487 N N 0.888 119.594 118.700 0.010 0.000 2.414 487 N HA 0.036 4.778 4.740 0.003 0.000 0.268 487 N C 1.854 177.362 175.510 -0.005 0.000 1.286 487 N CA -0.099 52.970 53.050 0.031 0.000 0.896 487 N CB 0.459 38.972 38.487 0.042 0.000 1.093 487 N HN 0.401 nan 8.380 nan 0.000 0.480 488 M N 3.594 123.194 119.600 0.001 0.000 2.267 488 M HA -0.158 4.324 4.480 0.003 0.000 0.263 488 M C 1.249 177.544 176.300 -0.009 0.000 1.063 488 M CA 0.960 56.253 55.300 -0.013 0.000 1.090 488 M CB -0.532 32.072 32.600 0.006 0.000 1.392 488 M HN 0.571 nan 8.290 nan 0.000 0.422 489 I N 0.183 120.755 120.570 0.004 0.000 2.286 489 I HA -0.217 3.955 4.170 0.003 0.000 0.245 489 I C 1.777 177.892 176.117 -0.004 0.000 1.104 489 I CA 1.252 62.554 61.300 0.002 0.000 1.397 489 I CB -1.552 36.454 38.000 0.011 0.000 1.072 489 I HN 0.218 nan 8.210 nan 0.000 0.417 490 D N 0.628 121.026 120.400 -0.003 0.000 2.219 490 D HA -0.104 4.538 4.640 0.003 0.000 0.205 490 D C 2.154 178.442 176.300 -0.020 0.000 0.970 490 D CA 0.971 54.966 54.000 -0.007 0.000 0.851 490 D CB -0.038 40.761 40.800 -0.002 0.000 0.943 490 D HN 0.348 nan 8.370 nan 0.000 0.488 491 M N -0.870 118.712 119.600 -0.030 0.000 2.561 491 M HA 0.147 4.628 4.480 0.003 0.000 0.238 491 M C 1.192 177.468 176.300 -0.040 0.000 1.131 491 M CA 0.442 55.714 55.300 -0.046 0.000 1.046 491 M CB 0.633 33.191 32.600 -0.070 0.000 1.532 491 M HN 0.053 nan 8.290 nan 0.000 0.497 492 G N 1.868 110.652 108.800 -0.027 0.000 2.162 492 G HA2 -0.248 3.714 3.960 0.003 0.000 0.260 492 G HA3 -0.248 3.714 3.960 0.003 0.000 0.260 492 G C 0.113 175.001 174.900 -0.021 0.000 0.976 492 G CA -0.217 44.870 45.100 -0.022 0.000 0.655 492 G HN 0.504 nan 8.290 nan 0.000 0.533 493 I N 1.133 121.689 120.570 -0.023 0.000 2.322 493 I HA 0.513 4.685 4.170 0.003 0.000 0.292 493 I C 0.524 176.636 176.117 -0.008 0.000 1.060 493 I CA -0.229 61.059 61.300 -0.021 0.000 1.309 493 I CB 0.696 38.678 38.000 -0.031 0.000 1.415 493 I HN -0.020 nan 8.210 nan 0.000 0.492 494 L N 5.800 127.020 121.223 -0.005 0.000 2.388 494 L HA 0.558 4.900 4.340 0.003 0.000 0.264 494 L C -0.976 175.897 176.870 0.004 0.000 0.998 494 L CA -0.889 53.952 54.840 0.001 0.000 0.817 494 L CB 2.505 44.564 42.059 0.000 0.000 1.338 494 L HN 0.447 nan 8.230 nan 0.000 0.414 495 D N 1.788 122.193 120.400 0.007 0.000 2.256 495 D HA 0.382 5.023 4.640 0.003 0.000 0.246 495 D C -2.537 173.768 176.300 0.009 0.000 1.042 495 D CA -1.372 52.633 54.000 0.009 0.000 0.841 495 D CB 2.156 42.963 40.800 0.011 0.000 1.223 495 D HN 0.094 nan 8.370 nan 0.000 0.470 496 P HA 0.075 nan 4.420 nan 0.000 0.268 496 P C 0.807 178.112 177.300 0.008 0.000 1.204 496 P CA -0.052 63.055 63.100 0.011 0.000 0.768 496 P CB 0.746 32.456 31.700 0.017 0.000 0.842 497 T N 2.433 116.990 114.554 0.005 0.000 2.674 497 T HA -0.192 4.160 4.350 0.003 0.000 0.265 497 T C 1.624 176.320 174.700 -0.006 0.000 1.039 497 T CA 1.466 63.565 62.100 -0.001 0.000 1.150 497 T CB -0.367 68.501 68.868 -0.001 0.000 0.864 497 T HN 0.501 nan 8.240 nan 0.000 0.427 498 K N 1.190 121.589 120.400 -0.000 0.000 2.063 498 K HA -0.125 4.197 4.320 0.003 0.000 0.208 498 K C 2.396 178.993 176.600 -0.006 0.000 1.048 498 K CA 1.652 57.937 56.287 -0.003 0.000 0.928 498 K CB -0.372 32.136 32.500 0.012 0.000 0.713 498 K HN 0.356 nan 8.250 nan 0.000 0.442 499 V N -1.103 118.817 119.914 0.010 0.000 2.358 499 V HA -0.163 3.959 4.120 0.003 0.000 0.246 499 V C 1.862 177.955 176.094 -0.002 0.000 1.047 499 V CA 2.148 64.460 62.300 0.020 0.000 1.035 499 V CB -1.034 30.811 31.823 0.036 0.000 0.658 499 V HN 0.294 nan 8.190 nan 0.000 0.452 500 T N 0.493 115.042 114.554 -0.009 0.000 2.674 500 T HA -0.146 4.206 4.350 0.003 0.000 0.265 500 T C 2.100 176.770 174.700 -0.050 0.000 1.039 500 T CA 1.965 64.054 62.100 -0.018 0.000 1.150 500 T CB -0.459 68.403 68.868 -0.009 0.000 0.864 500 T HN 0.440 nan 8.240 nan 0.000 0.427 501 R N 1.273 121.737 120.500 -0.060 0.000 2.083 501 R HA -0.089 4.253 4.340 0.003 0.000 0.237 501 R C 2.491 178.682 176.300 -0.181 0.000 1.137 501 R CA 2.014 58.059 56.100 -0.092 0.000 0.951 501 R CB -0.861 29.398 30.300 -0.067 0.000 0.851 501 R HN 0.358 nan 8.270 nan 0.000 0.434 502 S N 0.634 116.203 115.700 -0.219 0.000 2.355 502 S HA -0.047 4.425 4.470 0.003 0.000 0.222 502 S C 2.108 176.332 174.600 -0.626 0.000 1.031 502 S CA 1.060 58.964 58.200 -0.494 0.000 0.993 502 S CB -0.326 62.720 63.200 -0.256 0.000 0.859 502 S HN 0.547 nan 8.310 nan 0.000 0.453 503 A N 2.140 124.838 122.820 -0.204 0.000 1.908 503 A HA -0.059 4.263 4.320 0.003 0.000 0.218 503 A C 2.094 179.634 177.584 -0.074 0.000 1.181 503 A CA 1.199 53.208 52.037 -0.047 0.000 0.627 503 A CB -0.775 18.235 19.000 0.017 0.000 0.818 503 A HN 0.431 nan 8.150 nan 0.000 0.445 504 L N -0.265 120.894 121.223 -0.107 0.000 2.017 504 L HA -0.211 4.131 4.340 0.003 0.000 0.208 504 L C 2.449 179.260 176.870 -0.099 0.000 1.073 504 L CA 2.390 57.185 54.840 -0.076 0.000 0.745 504 L CB -1.256 40.765 42.059 -0.064 0.000 0.894 504 L HN 0.547 nan 8.230 nan 0.000 0.432 505 Q N -1.048 118.629 119.800 -0.206 0.000 2.030 505 Q HA -0.249 4.092 4.340 0.003 0.000 0.204 505 Q C 2.103 178.060 176.000 -0.072 0.000 0.986 505 Q CA 2.114 57.803 55.803 -0.190 0.000 0.843 505 Q CB -0.321 28.224 28.738 -0.320 0.000 0.904 505 Q HN 0.501 nan 8.270 nan 0.000 0.420 506 Y N 0.124 120.428 120.300 0.006 0.000 2.181 506 Y HA -0.159 4.393 4.550 0.003 0.000 0.288 506 Y C 2.398 178.302 175.900 0.006 0.000 1.146 506 Y CA 0.683 58.786 58.100 0.005 0.000 1.164 506 Y CB -1.198 37.265 38.460 0.005 0.000 0.982 506 Y HN 0.135 nan 8.280 nan 0.000 0.515 507 A N 0.371 123.274 122.820 0.139 0.000 1.865 507 A HA -0.152 4.170 4.320 0.003 0.000 0.217 507 A C 2.539 180.156 177.584 0.056 0.000 1.191 507 A CA 2.391 54.477 52.037 0.081 0.000 0.623 507 A CB -1.304 17.727 19.000 0.051 0.000 0.826 507 A HN 0.397 nan 8.150 nan 0.000 0.444 508 A N -1.114 121.728 122.820 0.037 0.000 1.930 508 A HA -0.059 4.263 4.320 0.003 0.000 0.217 508 A C 2.476 180.082 177.584 0.036 0.000 1.175 508 A CA 2.151 54.204 52.037 0.027 0.000 0.627 508 A CB -0.901 18.105 19.000 0.009 0.000 0.815 508 A HN 0.577 nan 8.150 nan 0.000 0.443 509 S N -0.603 115.130 115.700 0.054 0.000 2.343 509 S HA -0.129 4.342 4.470 0.003 0.000 0.219 509 S C 1.944 176.575 174.600 0.053 0.000 1.033 509 S CA 1.701 59.936 58.200 0.059 0.000 1.014 509 S CB -0.538 62.718 63.200 0.093 0.000 0.915 509 S HN 0.288 nan 8.310 nan 0.000 0.435 510 V N 2.295 122.246 119.914 0.062 0.000 2.287 510 V HA -0.153 3.969 4.120 0.003 0.000 0.248 510 V C 2.887 179.002 176.094 0.034 0.000 1.053 510 V CA 1.909 64.235 62.300 0.043 0.000 1.027 510 V CB -1.379 30.471 31.823 0.044 0.000 0.646 510 V HN 0.627 nan 8.190 nan 0.000 0.447 511 A N 0.382 123.223 122.820 0.036 0.000 1.902 511 A HA -0.092 4.229 4.320 0.003 0.000 0.217 511 A C 2.405 180.004 177.584 0.025 0.000 1.181 511 A CA 1.927 53.981 52.037 0.029 0.000 0.623 511 A CB -1.196 17.821 19.000 0.028 0.000 0.818 511 A HN 0.544 nan 8.150 nan 0.000 0.443 512 G N -0.607 108.208 108.800 0.025 0.000 2.422 512 G HA2 -0.075 3.887 3.960 0.003 0.000 0.218 512 G HA3 -0.075 3.887 3.960 0.003 0.000 0.218 512 G C 1.491 176.403 174.900 0.020 0.000 1.140 512 G CA 0.957 46.070 45.100 0.022 0.000 0.775 512 G HN 0.432 nan 8.290 nan 0.000 0.545 513 L N -0.468 120.767 121.223 0.021 0.000 2.249 513 L HA 0.225 4.566 4.340 0.003 0.000 0.207 513 L C 2.758 179.638 176.870 0.016 0.000 1.090 513 L CA 0.309 55.159 54.840 0.017 0.000 0.802 513 L CB -0.219 41.849 42.059 0.015 0.000 0.947 513 L HN 0.236 nan 8.230 nan 0.000 0.453 514 M N 0.783 120.394 119.600 0.018 0.000 2.159 514 M HA -0.207 4.275 4.480 0.003 0.000 0.263 514 M C 2.241 178.553 176.300 0.021 0.000 1.063 514 M CA 1.826 57.137 55.300 0.019 0.000 1.110 514 M CB -0.068 32.544 32.600 0.021 0.000 1.374 514 M HN 0.320 nan 8.290 nan 0.000 0.411 515 I N -2.212 118.371 120.570 0.021 0.000 2.676 515 I HA -0.102 4.069 4.170 0.003 0.000 0.259 515 I C 1.785 177.915 176.117 0.021 0.000 1.194 515 I CA 1.493 62.805 61.300 0.021 0.000 1.473 515 I CB -1.099 36.913 38.000 0.020 0.000 1.096 515 I HN 0.282 nan 8.210 nan 0.000 0.443 516 T N -1.851 112.715 114.554 0.019 0.000 3.148 516 T HA 0.067 4.419 4.350 0.003 0.000 0.253 516 T C 0.892 175.604 174.700 0.019 0.000 1.134 516 T CA 0.045 62.156 62.100 0.019 0.000 1.051 516 T CB -1.156 67.722 68.868 0.016 0.000 0.959 516 T HN 0.291 nan 8.240 nan 0.000 0.525 517 T N 3.278 117.843 114.554 0.019 0.000 2.736 517 T HA 0.084 4.436 4.350 0.003 0.000 0.275 517 T C 0.831 175.546 174.700 0.024 0.000 0.962 517 T CA 0.262 62.372 62.100 0.017 0.000 1.214 517 T CB 0.479 69.360 68.868 0.022 0.000 0.904 517 T HN 0.361 nan 8.240 nan 0.000 0.529 518 E N 1.232 121.445 120.200 0.021 0.000 2.473 518 E HA 0.217 4.569 4.350 0.003 0.000 0.204 518 E C 0.105 176.708 176.600 0.005 0.000 0.994 518 E CA -0.059 56.369 56.400 0.046 0.000 0.945 518 E CB 0.442 30.183 29.700 0.069 0.000 0.990 518 E HN 0.653 nan 8.360 nan 0.000 0.493 519 C N -0.162 119.087 119.300 -0.086 0.000 3.170 519 C HA 0.682 5.143 4.460 0.003 0.000 0.319 519 C C -1.603 173.312 174.990 -0.125 0.000 1.260 519 C CA -0.752 58.116 59.018 -0.249 0.000 1.374 519 C CB 0.681 28.112 27.740 -0.516 0.000 1.739 519 C HN 0.265 nan 8.230 nan 0.000 0.479 520 M N 4.153 123.709 119.600 -0.074 0.000 2.393 520 M HA 0.684 5.166 4.480 0.003 0.000 0.299 520 M C -1.271 175.087 176.300 0.096 0.000 1.103 520 M CA -0.559 54.779 55.300 0.062 0.000 0.910 520 M CB 2.172 34.930 32.600 0.263 0.000 1.659 520 M HN 0.385 nan 8.290 nan 0.000 0.445 521 V N 1.000 120.904 119.914 -0.017 0.000 2.686 521 V HA 0.834 4.955 4.120 0.003 0.000 0.306 521 V C -0.621 175.389 176.094 -0.141 0.000 1.065 521 V CA -0.488 61.787 62.300 -0.041 0.000 0.894 521 V CB 2.185 33.978 31.823 -0.049 0.000 1.004 521 V HN 0.934 nan 8.190 nan 0.000 0.424 522 T N 1.945 116.399 114.554 -0.168 0.000 2.957 522 T HA 0.354 4.706 4.350 0.003 0.000 0.336 522 T C -1.672 172.948 174.700 -0.134 0.000 1.462 522 T CA -0.553 61.416 62.100 -0.218 0.000 1.073 522 T CB 1.740 70.357 68.868 -0.419 0.000 1.319 522 T HN 0.685 nan 8.240 nan 0.000 0.485 523 D N 2.334 122.674 120.400 -0.100 0.000 2.414 523 D HA 0.342 4.984 4.640 0.003 0.000 0.242 523 D C 0.329 176.600 176.300 -0.048 0.000 1.129 523 D CA 0.133 54.100 54.000 -0.056 0.000 0.885 523 D CB 0.510 41.282 40.800 -0.048 0.000 1.198 523 D HN 0.418 nan 8.370 nan 0.000 0.437 524 L N 3.938 125.153 121.223 -0.014 0.000 2.456 524 L HA 0.221 4.562 4.340 0.003 0.000 0.272 524 L C -1.281 175.588 176.870 -0.002 0.000 1.189 524 L CA -1.236 53.608 54.840 0.006 0.000 0.846 524 L CB 0.064 42.137 42.059 0.023 0.000 1.111 524 L HN 0.396 nan 8.230 nan 0.000 0.475 525 P HA 0.614 nan 4.420 nan 0.000 0.307 525 P C -0.761 176.545 177.300 0.010 0.000 1.306 525 P CA -0.340 62.762 63.100 0.004 0.000 0.742 525 P CB 0.893 32.599 31.700 0.009 0.000 1.349 526 K N 0.000 120.406 120.400 0.009 0.000 2.780 526 K HA 0.000 4.322 4.320 0.003 0.000 0.191 526 K CA 0.000 nan 56.287 nan 0.000 0.838 526 K CB 0.000 nan 32.500 nan 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543