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 3e76_1_F DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND ARVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTAAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNEDQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 2.981 125.799 122.820 -0.004 0.000 2.511 3 A HA 0.572 4.892 4.320 0.000 0.000 0.242 3 A C 0.275 177.856 177.584 -0.006 0.000 1.069 3 A CA 0.321 52.359 52.037 0.000 0.000 0.763 3 A CB 0.128 19.130 19.000 0.004 0.000 1.001 3 A HN 0.623 nan 8.150 nan 0.000 0.498 4 K N 1.411 121.811 120.400 -0.001 0.000 2.281 4 K HA 0.435 4.756 4.320 0.000 0.000 0.242 4 K C -1.420 175.187 176.600 0.013 0.000 0.971 4 K CA -0.718 55.563 56.287 -0.010 0.000 0.834 4 K CB 2.065 34.558 32.500 -0.012 0.000 1.181 4 K HN 0.753 nan 8.250 nan 0.000 0.435 5 D N 1.011 121.419 120.400 0.014 0.000 2.278 5 D HA 0.389 5.029 4.640 0.000 0.000 0.245 5 D C -1.331 175.061 176.300 0.153 0.000 1.052 5 D CA -0.601 53.457 54.000 0.096 0.000 0.834 5 D CB 1.459 42.347 40.800 0.148 0.000 1.194 5 D HN 0.069 nan 8.370 nan 0.000 0.481 6 V N 4.195 124.175 119.914 0.110 0.000 2.531 6 V HA 0.443 4.563 4.120 0.000 0.000 0.301 6 V C -0.024 175.949 176.094 -0.202 0.000 1.034 6 V CA -0.811 61.463 62.300 -0.043 0.000 0.865 6 V CB 1.785 33.508 31.823 -0.166 0.000 0.995 6 V HN 0.408 nan 8.190 nan 0.000 0.424 7 K N 3.725 123.927 120.400 -0.330 0.000 2.259 7 K HA 0.738 5.058 4.320 0.000 0.000 0.252 7 K C -1.589 174.691 176.600 -0.533 0.000 0.936 7 K CA -0.497 55.522 56.287 -0.448 0.000 0.810 7 K CB 2.323 34.407 32.500 -0.693 0.000 1.143 7 K HN 0.446 nan 8.250 nan 0.000 0.427 8 F N 0.390 120.298 119.950 -0.071 0.000 2.522 8 F HA 0.423 4.950 4.527 -0.000 0.000 0.324 8 F C 1.202 176.974 175.800 -0.046 0.000 1.077 8 F CA 0.117 58.095 58.000 -0.037 0.000 0.944 8 F CB 1.783 40.771 39.000 -0.020 0.000 1.175 8 F HN 0.841 nan 8.300 nan 0.000 0.468 9 G N 2.523 111.430 108.800 0.178 0.000 2.611 9 G HA2 -0.415 3.545 3.960 0.000 0.000 0.301 9 G HA3 -0.415 3.545 3.960 0.000 0.000 0.301 9 G C 1.265 176.187 174.900 0.037 0.000 1.233 9 G CA 0.649 45.806 45.100 0.094 0.000 0.993 9 G HN 0.682 nan 8.290 nan 0.000 0.553 10 N N 0.765 119.480 118.700 0.025 0.000 2.104 10 N HA -0.142 4.598 4.740 0.000 0.000 0.190 10 N C 1.868 177.367 175.510 -0.018 0.000 1.024 10 N CA 2.014 55.066 53.050 0.004 0.000 0.853 10 N CB -0.420 38.069 38.487 0.004 0.000 1.008 10 N HN 0.594 nan 8.380 nan 0.000 0.424 11 D N 0.354 120.739 120.400 -0.026 0.000 2.149 11 D HA -0.124 4.516 4.640 0.000 0.000 0.198 11 D C 1.545 177.764 176.300 -0.134 0.000 0.990 11 D CA 1.174 55.130 54.000 -0.072 0.000 0.839 11 D CB 0.088 40.847 40.800 -0.069 0.000 0.948 11 D HN 0.343 nan 8.370 nan 0.000 0.460 12 A N 0.524 123.271 122.820 -0.121 0.000 1.930 12 A HA -0.065 4.255 4.320 0.000 0.000 0.215 12 A C 2.319 179.858 177.584 -0.075 0.000 1.176 12 A CA 0.752 52.691 52.037 -0.163 0.000 0.632 12 A CB -0.257 18.674 19.000 -0.115 0.000 0.819 12 A HN 0.138 nan 8.150 nan 0.000 0.445 13 R N -0.241 120.238 120.500 -0.034 0.000 2.073 13 R HA -0.081 4.259 4.340 0.000 0.000 0.229 13 R C 2.102 178.397 176.300 -0.008 0.000 1.120 13 R CA 1.462 57.558 56.100 -0.007 0.000 0.967 13 R CB -0.550 29.752 30.300 0.003 0.000 0.862 13 R HN 0.541 nan 8.270 nan 0.000 0.436 14 V N -0.342 119.559 119.914 -0.021 0.000 2.720 14 V HA -0.166 3.954 4.120 0.000 0.000 0.256 14 V C 1.704 177.792 176.094 -0.011 0.000 1.082 14 V CA 1.491 63.782 62.300 -0.015 0.000 1.101 14 V CB -0.396 31.415 31.823 -0.021 0.000 0.693 14 V HN 0.115 nan 8.190 nan 0.000 0.479 15 K N -0.193 120.194 120.400 -0.022 0.000 2.167 15 K HA 0.142 4.462 4.320 0.000 0.000 0.203 15 K C 2.100 178.729 176.600 0.049 0.000 1.052 15 K CA 1.476 57.770 56.287 0.011 0.000 0.956 15 K CB -0.267 32.229 32.500 -0.006 0.000 0.735 15 K HN 0.511 nan 8.250 nan 0.000 0.451 16 M N 0.328 119.954 119.600 0.042 0.000 2.123 16 M HA -0.141 4.339 4.480 0.000 0.000 0.263 16 M C 2.231 178.550 176.300 0.032 0.000 1.069 16 M CA 1.060 56.388 55.300 0.047 0.000 1.133 16 M CB -0.264 32.361 32.600 0.042 0.000 1.356 16 M HN 0.016 nan 8.290 nan 0.000 0.415 17 L N 0.516 121.752 121.223 0.022 0.000 2.012 17 L HA -0.222 4.118 4.340 0.000 0.000 0.210 17 L C 2.454 179.334 176.870 0.017 0.000 1.073 17 L CA 1.947 56.797 54.840 0.017 0.000 0.748 17 L CB -0.575 41.490 42.059 0.011 0.000 0.891 17 L HN 0.163 nan 8.230 nan 0.000 0.431 18 R N -0.416 120.094 120.500 0.017 0.000 2.105 18 R HA -0.102 4.238 4.340 0.000 0.000 0.239 18 R C 2.123 178.436 176.300 0.022 0.000 1.135 18 R CA 1.646 57.756 56.100 0.018 0.000 0.967 18 R CB -0.992 29.318 30.300 0.018 0.000 0.861 18 R HN 0.514 nan 8.270 nan 0.000 0.442 19 G N -0.295 108.523 108.800 0.029 0.000 2.394 19 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 19 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 19 G C 1.416 176.330 174.900 0.022 0.000 1.176 19 G CA 0.864 45.982 45.100 0.030 0.000 0.786 19 G HN 0.324 nan 8.290 nan 0.000 0.533 20 V N -0.338 119.589 119.914 0.022 0.000 2.427 20 V HA -0.114 4.006 4.120 0.000 0.000 0.248 20 V C 2.272 178.375 176.094 0.014 0.000 1.051 20 V CA 2.047 64.357 62.300 0.018 0.000 1.048 20 V CB -0.736 31.098 31.823 0.019 0.000 0.666 20 V HN 0.151 nan 8.190 nan 0.000 0.456 21 N N 0.973 119.681 118.700 0.014 0.000 2.205 21 N HA -0.096 4.644 4.740 0.000 0.000 0.186 21 N C 1.710 177.225 175.510 0.009 0.000 1.015 21 N CA 1.650 54.707 53.050 0.011 0.000 0.862 21 N CB -0.575 37.918 38.487 0.010 0.000 0.986 21 N HN 0.517 nan 8.380 nan 0.000 0.429 22 V N 1.026 120.946 119.914 0.010 0.000 2.270 22 V HA -0.140 3.980 4.120 0.000 0.000 0.245 22 V C 2.362 178.460 176.094 0.006 0.000 1.043 22 V CA 1.067 63.372 62.300 0.008 0.000 1.014 22 V CB -0.551 31.278 31.823 0.010 0.000 0.645 22 V HN 0.226 nan 8.190 nan 0.000 0.447 23 L N 0.011 121.238 121.223 0.007 0.000 2.046 23 L HA -0.146 4.194 4.340 0.000 0.000 0.208 23 L C 2.498 179.370 176.870 0.004 0.000 1.077 23 L CA 1.875 56.718 54.840 0.004 0.000 0.747 23 L CB -0.495 41.567 42.059 0.005 0.000 0.896 23 L HN 0.308 nan 8.230 nan 0.000 0.432 24 A N -0.419 122.405 122.820 0.006 0.000 1.858 24 A HA -0.244 4.076 4.320 0.000 0.000 0.216 24 A C 1.866 179.453 177.584 0.004 0.000 1.190 24 A CA 1.986 54.027 52.037 0.005 0.000 0.617 24 A CB -0.813 18.191 19.000 0.008 0.000 0.827 24 A HN 0.488 nan 8.150 nan 0.000 0.443 25 D N 0.026 120.428 120.400 0.004 0.000 2.218 25 D HA 0.012 4.652 4.640 0.000 0.000 0.204 25 D C 1.940 178.241 176.300 0.001 0.000 0.976 25 D CA 1.296 55.297 54.000 0.003 0.000 0.853 25 D CB -0.255 40.547 40.800 0.003 0.000 0.939 25 D HN 0.450 nan 8.370 nan 0.000 0.481 26 A N -0.155 122.665 122.820 0.001 0.000 2.067 26 A HA 0.027 4.347 4.320 0.000 0.000 0.217 26 A C 2.188 179.770 177.584 -0.002 0.000 1.156 26 A CA 0.588 52.625 52.037 -0.000 0.000 0.683 26 A CB 0.110 19.109 19.000 -0.001 0.000 0.808 26 A HN 0.159 nan 8.150 nan 0.000 0.455 27 V N 0.418 120.331 119.914 -0.002 0.000 2.788 27 V HA -0.103 4.017 4.120 0.000 0.000 0.241 27 V C 2.276 178.368 176.094 -0.002 0.000 1.083 27 V CA 1.489 63.787 62.300 -0.003 0.000 1.103 27 V CB -0.240 31.581 31.823 -0.004 0.000 0.800 27 V HN 0.770 nan 8.190 nan 0.000 0.476 28 K N 1.896 122.296 120.400 -0.000 0.000 2.360 28 K HA -0.116 4.204 4.320 0.000 0.000 0.201 28 K C 1.673 178.273 176.600 0.000 0.000 1.046 28 K CA 1.836 58.123 56.287 0.001 0.000 0.945 28 K CB -0.608 31.894 32.500 0.002 0.000 0.750 28 K HN 0.495 nan 8.250 nan 0.000 0.464 29 V N -0.523 119.390 119.914 -0.001 0.000 3.217 29 V HA -0.062 4.058 4.120 0.000 0.000 0.264 29 V C 1.808 177.901 176.094 -0.001 0.000 1.135 29 V CA 1.328 63.628 62.300 -0.001 0.000 1.142 29 V CB -0.786 31.036 31.823 -0.001 0.000 0.754 29 V HN 0.515 nan 8.190 nan 0.000 0.484 30 T N -2.209 112.344 114.554 -0.002 0.000 3.186 30 T HA 0.410 4.760 4.350 0.000 0.000 0.257 30 T C 0.132 174.830 174.700 -0.003 0.000 1.029 30 T CA -0.293 61.805 62.100 -0.004 0.000 0.916 30 T CB -0.007 68.858 68.868 -0.006 0.000 1.041 30 T HN 0.289 nan 8.240 nan 0.000 0.562 31 L N 2.288 123.511 121.223 -0.001 0.000 2.395 31 L HA 0.674 5.014 4.340 0.000 0.000 0.269 31 L C 0.884 177.756 176.870 0.003 0.000 1.133 31 L CA 1.481 56.322 54.840 0.001 0.000 0.812 31 L CB 0.177 42.239 42.059 0.003 0.000 1.125 31 L HN 0.652 nan 8.230 nan 0.000 0.452 32 G N 4.338 113.139 108.800 0.002 0.000 2.741 32 G HA2 -0.184 3.776 3.960 0.000 0.000 0.222 32 G HA3 -0.184 3.776 3.960 0.000 0.000 0.222 32 G C -2.148 172.750 174.900 -0.003 0.000 1.364 32 G CA -0.148 44.953 45.100 0.003 0.000 0.866 32 G HN 0.644 nan 8.290 nan 0.000 0.555 33 P HA 0.213 nan 4.420 nan 0.000 0.245 33 P C 0.937 178.232 177.300 -0.009 0.000 1.199 33 P CA 0.637 63.730 63.100 -0.012 0.000 0.807 33 P CB 0.318 32.005 31.700 -0.022 0.000 1.002 34 K N 0.818 121.217 120.400 -0.002 0.000 2.520 34 K HA 0.245 4.565 4.320 0.000 0.000 0.205 34 K C 1.085 177.687 176.600 0.003 0.000 1.035 34 K CA -0.089 56.200 56.287 0.003 0.000 1.188 34 K CB -0.231 32.278 32.500 0.015 0.000 0.894 34 K HN 0.098 nan 8.250 nan 0.000 0.497 35 G N 1.237 110.037 108.800 -0.000 0.000 2.594 35 G HA2 0.096 4.056 3.960 0.000 0.000 0.243 35 G HA3 0.096 4.056 3.960 0.000 0.000 0.243 35 G C 0.091 174.990 174.900 -0.002 0.000 1.229 35 G CA -0.429 44.670 45.100 -0.001 0.000 0.843 35 G HN 0.091 nan 8.290 nan 0.000 0.578 36 R N 0.439 120.938 120.500 -0.002 0.000 2.674 36 R HA 0.311 4.651 4.340 0.000 0.000 0.266 36 R C -0.260 176.038 176.300 -0.003 0.000 1.016 36 R CA -1.012 55.086 56.100 -0.002 0.000 1.062 36 R CB 0.654 30.953 30.300 -0.001 0.000 1.142 36 R HN 0.484 nan 8.270 nan 0.000 0.517 37 N N 0.275 118.973 118.700 -0.003 0.000 2.499 37 N HA 0.207 4.947 4.740 0.000 0.000 0.281 37 N C -0.759 174.749 175.510 -0.003 0.000 1.098 37 N CA -0.212 52.835 53.050 -0.004 0.000 0.979 37 N CB 1.558 40.043 38.487 -0.004 0.000 1.121 37 N HN 0.124 nan 8.380 nan 0.000 0.466 38 V N 2.450 122.361 119.914 -0.004 0.000 2.448 38 V HA 0.303 4.423 4.120 0.000 0.000 0.295 38 V C 0.014 176.106 176.094 -0.003 0.000 1.025 38 V CA -0.813 61.485 62.300 -0.004 0.000 0.859 38 V CB 1.899 33.719 31.823 -0.004 0.000 0.988 38 V HN 0.285 nan 8.190 nan 0.000 0.431 39 V N 6.768 126.681 119.914 -0.002 0.000 2.407 39 V HA 0.467 4.587 4.120 0.000 0.000 0.278 39 V C -0.155 175.939 176.094 -0.001 0.000 1.037 39 V CA -0.430 61.869 62.300 -0.001 0.000 0.900 39 V CB 1.334 33.157 31.823 -0.001 0.000 0.983 39 V HN 0.615 nan 8.190 nan 0.000 0.459 40 L N 3.757 124.980 121.223 0.000 0.000 2.313 40 L HA 0.540 4.880 4.340 0.000 0.000 0.283 40 L C -0.296 176.577 176.870 0.005 0.000 1.013 40 L CA -0.560 54.281 54.840 0.001 0.000 0.816 40 L CB 1.762 43.821 42.059 0.000 0.000 1.236 40 L HN 0.533 nan 8.230 nan 0.000 0.419 41 D N 2.955 123.357 120.400 0.005 0.000 2.302 41 D HA 0.299 4.939 4.640 0.000 0.000 0.248 41 D C -0.665 175.643 176.300 0.014 0.000 1.094 41 D CA 0.119 54.123 54.000 0.007 0.000 0.897 41 D CB 0.987 41.788 40.800 0.001 0.000 1.200 41 D HN 0.337 nan 8.370 nan 0.000 0.429 42 K N 0.811 121.225 120.400 0.023 0.000 2.375 42 K HA 0.248 4.568 4.320 0.000 0.000 0.249 42 K C 0.981 177.602 176.600 0.035 0.000 0.942 42 K CA -0.622 55.692 56.287 0.044 0.000 0.806 42 K CB 1.799 34.340 32.500 0.068 0.000 1.227 42 K HN 0.441 nan 8.250 nan 0.000 0.430 43 S N 1.346 117.070 115.700 0.039 0.000 2.368 43 S HA -0.067 4.403 4.470 0.000 0.000 0.225 43 S C 0.601 175.125 174.600 -0.126 0.000 1.030 43 S CA 0.794 58.960 58.200 -0.056 0.000 0.999 43 S CB -0.281 62.868 63.200 -0.086 0.000 0.844 43 S HN 0.416 nan 8.310 nan 0.000 0.459 44 F N 3.359 123.306 119.950 -0.006 0.000 2.404 44 F HA 0.564 5.091 4.527 0.000 0.000 0.359 44 F C 1.595 177.391 175.800 -0.006 0.000 1.134 44 F CA 0.473 58.470 58.000 -0.006 0.000 1.160 44 F CB 0.473 39.469 39.000 -0.006 0.000 1.186 44 F HN 0.541 nan 8.300 nan 0.000 0.526 45 G N 2.313 111.177 108.800 0.106 0.000 2.550 45 G HA2 -0.142 3.818 3.960 0.000 0.000 0.277 45 G HA3 -0.142 3.818 3.960 0.000 0.000 0.277 45 G C -0.005 174.922 174.900 0.045 0.000 1.190 45 G CA -0.462 44.682 45.100 0.074 0.000 0.971 45 G HN 1.034 nan 8.290 nan 0.000 0.559 46 A N 1.693 124.538 122.820 0.042 0.000 2.445 46 A HA 0.652 4.972 4.320 0.000 0.000 0.242 46 A C -1.325 176.274 177.584 0.025 0.000 1.075 46 A CA 0.242 52.294 52.037 0.026 0.000 0.777 46 A CB -0.175 18.838 19.000 0.021 0.000 1.013 46 A HN 0.712 nan 8.150 nan 0.000 0.493 47 P HA 0.335 nan 4.420 nan 0.000 0.274 47 P C -0.470 176.836 177.300 0.011 0.000 1.237 47 P CA -0.147 62.961 63.100 0.013 0.000 0.793 47 P CB 0.576 32.281 31.700 0.007 0.000 0.977 48 T N 2.150 116.709 114.554 0.009 0.000 2.743 48 T HA 0.457 4.807 4.350 0.000 0.000 0.293 48 T C 0.345 175.046 174.700 0.001 0.000 0.945 48 T CA -0.226 61.877 62.100 0.005 0.000 1.030 48 T CB -0.193 68.677 68.868 0.003 0.000 0.912 48 T HN 0.175 nan 8.240 nan 0.000 0.483 49 I N 3.042 123.611 120.570 -0.000 0.000 2.312 49 I HA 0.492 4.662 4.170 0.000 0.000 0.290 49 I C 0.592 176.706 176.117 -0.004 0.000 1.008 49 I CA -0.340 60.959 61.300 -0.002 0.000 1.226 49 I CB 1.367 39.366 38.000 -0.002 0.000 1.371 49 I HN 0.506 nan 8.210 nan 0.000 0.468 50 T N 4.145 118.696 114.554 -0.006 0.000 2.868 50 T HA 0.394 4.744 4.350 0.000 0.000 0.306 50 T C 0.233 174.928 174.700 -0.009 0.000 1.224 50 T CA -0.588 61.507 62.100 -0.008 0.000 1.012 50 T CB 1.797 70.659 68.868 -0.010 0.000 1.221 50 T HN 0.649 nan 8.240 nan 0.000 0.499 51 K N 0.678 121.072 120.400 -0.010 0.000 2.373 51 K HA 0.170 4.490 4.320 0.000 0.000 0.200 51 K C -0.296 176.296 176.600 -0.013 0.000 1.054 51 K CA -0.179 56.102 56.287 -0.010 0.000 1.065 51 K CB 0.368 32.862 32.500 -0.010 0.000 0.886 51 K HN 0.490 nan 8.250 nan 0.000 0.546 52 D N 0.772 121.162 120.400 -0.016 0.000 2.349 52 D HA 0.003 4.643 4.640 0.000 0.000 0.266 52 D C 1.220 177.508 176.300 -0.020 0.000 1.293 52 D CA 0.124 54.112 54.000 -0.020 0.000 0.926 52 D CB 0.984 41.770 40.800 -0.024 0.000 1.090 52 D HN 0.230 nan 8.370 nan 0.000 0.502 53 G N 2.564 111.352 108.800 -0.020 0.000 2.479 53 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 53 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 53 G C 1.415 176.302 174.900 -0.023 0.000 1.115 53 G CA 0.805 45.894 45.100 -0.019 0.000 0.757 53 G HN 0.487 nan 8.290 nan 0.000 0.560 54 V N 0.708 120.605 119.914 -0.029 0.000 2.346 54 V HA -0.119 4.001 4.120 0.000 0.000 0.244 54 V C 2.950 179.027 176.094 -0.028 0.000 1.037 54 V CA 2.002 64.282 62.300 -0.033 0.000 1.029 54 V CB -0.692 31.106 31.823 -0.042 0.000 0.663 54 V HN 0.316 nan 8.190 nan 0.000 0.454 55 S N 0.265 115.950 115.700 -0.026 0.000 2.399 55 S HA -0.137 4.333 4.470 0.000 0.000 0.231 55 S C 1.997 176.587 174.600 -0.017 0.000 1.022 55 S CA 1.433 59.620 58.200 -0.022 0.000 0.983 55 S CB -0.167 63.021 63.200 -0.020 0.000 0.803 55 S HN 0.392 nan 8.310 nan 0.000 0.480 56 V N 1.734 121.638 119.914 -0.015 0.000 2.379 56 V HA -0.103 4.017 4.120 0.000 0.000 0.245 56 V C 2.632 178.719 176.094 -0.012 0.000 1.044 56 V CA 1.511 63.804 62.300 -0.012 0.000 1.036 56 V CB -1.186 30.631 31.823 -0.010 0.000 0.664 56 V HN 0.517 nan 8.190 nan 0.000 0.453 57 A N 0.058 122.869 122.820 -0.014 0.000 1.883 57 A HA -0.237 4.083 4.320 0.000 0.000 0.217 57 A C 2.372 179.948 177.584 -0.015 0.000 1.186 57 A CA 1.805 53.834 52.037 -0.014 0.000 0.624 57 A CB -0.567 18.422 19.000 -0.018 0.000 0.822 57 A HN 0.451 nan 8.150 nan 0.000 0.444 58 R N -0.568 119.921 120.500 -0.019 0.000 2.139 58 R HA -0.138 4.202 4.340 0.000 0.000 0.243 58 R C 1.746 178.036 176.300 -0.015 0.000 1.145 58 R CA 1.429 57.517 56.100 -0.020 0.000 0.976 58 R CB -0.234 30.052 30.300 -0.024 0.000 0.866 58 R HN 0.521 nan 8.270 nan 0.000 0.449 59 E N 0.232 120.424 120.200 -0.012 0.000 2.285 59 E HA -0.007 4.343 4.350 0.000 0.000 0.194 59 E C 0.598 177.194 176.600 -0.006 0.000 0.997 59 E CA 0.277 56.672 56.400 -0.008 0.000 0.845 59 E CB 0.133 29.829 29.700 -0.006 0.000 0.782 59 E HN 0.166 nan 8.360 nan 0.000 0.491 60 I N 2.010 122.576 120.570 -0.006 0.000 2.533 60 I HA 0.067 4.237 4.170 0.000 0.000 0.284 60 I C 0.419 176.534 176.117 -0.004 0.000 1.109 60 I CA 0.482 61.779 61.300 -0.004 0.000 1.412 60 I CB 0.011 38.010 38.000 -0.002 0.000 1.396 60 I HN -0.009 nan 8.210 nan 0.000 0.543 61 E N 6.982 127.181 120.200 -0.003 0.000 2.428 61 E HA 0.363 4.713 4.350 0.000 0.000 0.307 61 E C -1.678 174.921 176.600 -0.002 0.000 0.902 61 E CA -0.502 55.895 56.400 -0.004 0.000 0.799 61 E CB 1.379 31.076 29.700 -0.006 0.000 1.351 61 E HN 0.458 nan 8.360 nan 0.000 0.392 62 L N 3.121 124.344 121.223 -0.000 0.000 2.439 62 L HA 0.329 4.669 4.340 0.000 0.000 0.259 62 L C 1.706 178.576 176.870 0.001 0.000 1.129 62 L CA -0.115 54.727 54.840 0.004 0.000 0.803 62 L CB 0.924 42.990 42.059 0.012 0.000 1.161 62 L HN 0.722 nan 8.230 nan 0.000 0.462 63 E N 0.465 120.669 120.200 0.006 0.000 2.033 63 E HA -0.156 4.194 4.350 0.000 0.000 0.189 63 E C 0.120 176.725 176.600 0.008 0.000 0.979 63 E CA 0.441 56.843 56.400 0.004 0.000 0.802 63 E CB 0.205 29.909 29.700 0.008 0.000 0.763 63 E HN 0.705 nan 8.360 nan 0.000 0.449 64 D N 0.691 121.107 120.400 0.026 0.000 2.412 64 D HA -0.061 4.579 4.640 0.000 0.000 0.257 64 D C 0.948 177.268 176.300 0.034 0.000 1.217 64 D CA 0.071 54.102 54.000 0.052 0.000 0.897 64 D CB 0.716 41.566 40.800 0.083 0.000 1.132 64 D HN -0.062 nan 8.370 nan 0.000 0.493 65 K N 3.278 123.664 120.400 -0.023 0.000 2.113 65 K HA -0.176 4.144 4.320 0.000 0.000 0.208 65 K C 1.628 178.119 176.600 -0.182 0.000 1.047 65 K CA 1.238 57.436 56.287 -0.148 0.000 0.928 65 K CB -0.297 32.037 32.500 -0.276 0.000 0.716 65 K HN 0.554 nan 8.250 nan 0.000 0.446 66 F N 1.515 121.454 119.950 -0.018 0.000 2.113 66 F HA -0.103 4.424 4.527 0.000 0.000 0.297 66 F C 2.406 178.198 175.800 -0.015 0.000 1.103 66 F CA 1.148 59.135 58.000 -0.022 0.000 1.248 66 F CB -0.402 38.583 39.000 -0.026 0.000 0.999 66 F HN 0.123 nan 8.300 nan 0.000 0.475 67 E N 0.020 120.325 120.200 0.175 0.000 2.085 67 E HA -0.280 4.070 4.350 0.000 0.000 0.194 67 E C 1.904 178.535 176.600 0.051 0.000 0.994 67 E CA 1.399 57.854 56.400 0.092 0.000 0.801 67 E CB -0.405 29.337 29.700 0.069 0.000 0.743 67 E HN 0.306 nan 8.360 nan 0.000 0.453 68 N N 0.807 119.524 118.700 0.028 0.000 2.061 68 N HA -0.200 4.540 4.740 0.000 0.000 0.193 68 N C 1.751 177.261 175.510 0.000 0.000 1.030 68 N CA 1.577 54.628 53.050 0.003 0.000 0.856 68 N CB -0.073 38.401 38.487 -0.021 0.000 1.023 68 N HN 0.084 nan 8.380 nan 0.000 0.424 69 M N -0.511 119.086 119.600 -0.004 0.000 2.065 69 M HA -0.077 4.403 4.480 0.000 0.000 0.259 69 M C 2.241 178.554 176.300 0.021 0.000 1.069 69 M CA 1.910 57.209 55.300 -0.001 0.000 1.110 69 M CB -0.873 31.724 32.600 -0.005 0.000 1.328 69 M HN 0.353 nan 8.290 nan 0.000 0.405 70 G N 0.000 108.825 108.800 0.041 0.000 2.553 70 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 70 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 70 G C 1.604 176.519 174.900 0.026 0.000 1.195 70 G CA 1.397 46.520 45.100 0.038 0.000 0.779 70 G HN 0.572 nan 8.290 nan 0.000 0.577 71 A N -0.372 122.461 122.820 0.022 0.000 1.892 71 A HA -0.135 4.185 4.320 0.000 0.000 0.218 71 A C 2.367 179.956 177.584 0.009 0.000 1.188 71 A CA 2.145 54.191 52.037 0.014 0.000 0.631 71 A CB -0.431 18.576 19.000 0.011 0.000 0.822 71 A HN 0.362 nan 8.150 nan 0.000 0.447 72 Q N -1.140 118.664 119.800 0.006 0.000 2.291 72 Q HA -0.012 4.329 4.340 0.000 0.000 0.205 72 Q C 2.043 178.047 176.000 0.006 0.000 0.970 72 Q CA 0.994 56.798 55.803 0.002 0.000 0.876 72 Q CB -0.265 28.471 28.738 -0.004 0.000 0.935 72 Q HN 0.790 nan 8.270 nan 0.000 0.455 73 M N -0.225 119.383 119.600 0.013 0.000 2.123 73 M HA -0.129 4.351 4.480 0.000 0.000 0.263 73 M C 2.169 178.482 176.300 0.021 0.000 1.069 73 M CA 1.281 56.592 55.300 0.019 0.000 1.133 73 M CB -0.121 32.493 32.600 0.024 0.000 1.356 73 M HN 0.117 nan 8.290 nan 0.000 0.415 74 V N -2.220 117.706 119.914 0.019 0.000 2.970 74 V HA -0.135 3.985 4.120 0.000 0.000 0.260 74 V C 1.942 178.041 176.094 0.009 0.000 1.100 74 V CA 1.451 63.763 62.300 0.019 0.000 1.122 74 V CB -0.961 30.873 31.823 0.019 0.000 0.721 74 V HN 0.416 nan 8.190 nan 0.000 0.483 75 K N 0.081 120.483 120.400 0.003 0.000 2.097 75 K HA -0.148 4.172 4.320 0.000 0.000 0.205 75 K C 2.270 178.861 176.600 -0.014 0.000 1.050 75 K CA 1.412 57.695 56.287 -0.007 0.000 0.938 75 K CB -0.126 32.370 32.500 -0.007 0.000 0.718 75 K HN 0.464 nan 8.250 nan 0.000 0.442 76 E N 0.449 120.646 120.200 -0.005 0.000 2.333 76 E HA -0.135 4.215 4.350 0.000 0.000 0.198 76 E C 1.745 178.331 176.600 -0.023 0.000 1.007 76 E CA 0.866 57.262 56.400 -0.007 0.000 0.845 76 E CB 0.238 29.945 29.700 0.013 0.000 0.766 76 E HN 0.166 nan 8.360 nan 0.000 0.507 77 V N 0.309 120.214 119.914 -0.016 0.000 2.374 77 V HA -0.050 4.070 4.120 0.000 0.000 0.241 77 V C 2.479 178.507 176.094 -0.109 0.000 1.034 77 V CA 1.218 63.501 62.300 -0.029 0.000 1.037 77 V CB -0.991 30.858 31.823 0.043 0.000 0.682 77 V HN 0.171 nan 8.190 nan 0.000 0.463 78 A N 1.758 124.540 122.820 -0.063 0.000 1.903 78 A HA -0.301 4.019 4.320 0.000 0.000 0.219 78 A C 2.557 180.078 177.584 -0.105 0.000 1.191 78 A CA 3.107 55.102 52.037 -0.070 0.000 0.638 78 A CB -1.077 17.899 19.000 -0.040 0.000 0.823 78 A HN 0.729 nan 8.150 nan 0.000 0.451 79 S N -0.675 114.967 115.700 -0.096 0.000 2.402 79 S HA -0.117 4.353 4.470 0.000 0.000 0.229 79 S C 1.813 176.321 174.600 -0.153 0.000 1.021 79 S CA 1.455 59.596 58.200 -0.097 0.000 0.974 79 S CB -0.271 62.892 63.200 -0.061 0.000 0.800 79 S HN 0.617 nan 8.310 nan 0.000 0.484 80 K N 1.094 121.350 120.400 -0.241 0.000 2.186 80 K HA 0.266 4.586 4.320 0.000 0.000 0.202 80 K C 2.478 178.691 176.600 -0.646 0.000 1.052 80 K CA 0.751 56.792 56.287 -0.410 0.000 0.965 80 K CB -0.361 31.860 32.500 -0.465 0.000 0.746 80 K HN 0.471 nan 8.250 nan 0.000 0.457 81 A N 1.780 124.252 122.820 -0.580 0.000 1.933 81 A HA -0.224 4.096 4.320 0.000 0.000 0.218 81 A C 1.868 179.340 177.584 -0.187 0.000 1.175 81 A CA 1.876 53.687 52.037 -0.378 0.000 0.628 81 A CB -0.631 18.257 19.000 -0.187 0.000 0.814 81 A HN 0.293 nan 8.150 nan 0.000 0.444 82 N N 0.202 118.807 118.700 -0.158 0.000 2.223 82 N HA -0.144 4.596 4.740 0.000 0.000 0.185 82 N C 1.022 176.479 175.510 -0.088 0.000 1.016 82 N CA 1.717 54.703 53.050 -0.105 0.000 0.863 82 N CB -0.206 38.224 38.487 -0.094 0.000 0.983 82 N HN 0.415 nan 8.380 nan 0.000 0.429 83 D N -0.617 119.718 120.400 -0.108 0.000 2.224 83 D HA 0.013 4.653 4.640 0.000 0.000 0.205 83 D C 1.622 177.908 176.300 -0.023 0.000 0.965 83 D CA 0.934 54.896 54.000 -0.064 0.000 0.852 83 D CB -0.223 40.531 40.800 -0.076 0.000 0.947 83 D HN 0.415 nan 8.370 nan 0.000 0.494 84 A N 0.436 123.234 122.820 -0.037 0.000 1.903 84 A HA 0.289 4.609 4.320 0.000 0.000 0.213 84 A C 2.039 179.660 177.584 0.061 0.000 1.185 84 A CA 1.766 53.828 52.037 0.043 0.000 0.628 84 A CB 0.008 19.077 19.000 0.115 0.000 0.830 84 A HN 0.233 nan 8.150 nan 0.000 0.446 85 A N -3.585 119.262 122.820 0.044 0.000 1.975 85 A HA 0.476 4.796 4.320 0.000 0.000 0.197 85 A C 1.813 179.444 177.584 0.079 0.000 1.537 85 A CA 1.112 53.194 52.037 0.074 0.000 0.972 85 A CB -0.170 18.864 19.000 0.057 0.000 1.019 85 A HN 1.850 nan 8.150 nan 0.000 0.488 86 G N -0.677 108.115 108.800 -0.014 0.000 2.213 86 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 86 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 86 G C -0.096 174.753 174.900 -0.084 0.000 0.992 86 G CA 0.572 45.605 45.100 -0.111 0.000 0.632 86 G HN 0.809 nan 8.290 nan 0.000 0.511 87 D N -1.164 119.217 120.400 -0.032 0.000 2.423 87 D HA 0.593 5.233 4.640 0.000 0.000 0.235 87 D C 1.034 177.326 176.300 -0.013 0.000 1.011 87 D CA 0.774 54.762 54.000 -0.021 0.000 0.963 87 D CB 0.999 41.800 40.800 0.002 0.000 1.349 87 D HN 1.352 nan 8.370 nan 0.000 0.508 88 G N 0.599 109.394 108.800 -0.010 0.000 2.160 88 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 88 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 88 G C 0.911 175.806 174.900 -0.009 0.000 1.022 88 G CA 1.114 46.213 45.100 -0.001 0.000 0.741 88 G HN 0.724 nan 8.290 nan 0.000 0.508 89 T N -3.540 111.000 114.554 -0.023 0.000 2.896 89 T HA -0.023 4.327 4.350 0.000 0.000 0.263 89 T C 2.261 176.951 174.700 -0.018 0.000 1.050 89 T CA 2.285 64.366 62.100 -0.031 0.000 1.140 89 T CB -0.358 68.484 68.868 -0.043 0.000 0.877 89 T HN 0.300 nan 8.240 nan 0.000 0.457 90 T N 2.326 116.873 114.554 -0.013 0.000 2.857 90 T HA -0.052 4.298 4.350 0.000 0.000 0.266 90 T C 2.224 176.925 174.700 0.002 0.000 1.048 90 T CA 1.694 63.790 62.100 -0.006 0.000 1.139 90 T CB -0.816 68.048 68.868 -0.006 0.000 0.874 90 T HN 0.556 nan 8.240 nan 0.000 0.455 91 T N 2.072 116.629 114.554 0.005 0.000 2.867 91 T HA 0.060 4.410 4.350 0.000 0.000 0.268 91 T C 2.433 177.144 174.700 0.020 0.000 1.057 91 T CA 0.919 63.027 62.100 0.013 0.000 1.136 91 T CB -0.475 68.403 68.868 0.016 0.000 0.874 91 T HN 0.422 nan 8.240 nan 0.000 0.466 92 A N 1.845 124.677 122.820 0.019 0.000 1.877 92 A HA -0.106 4.214 4.320 0.000 0.000 0.216 92 A C 2.587 180.187 177.584 0.027 0.000 1.186 92 A CA 1.955 54.011 52.037 0.032 0.000 0.620 92 A CB -1.306 17.709 19.000 0.026 0.000 0.822 92 A HN 0.459 nan 8.150 nan 0.000 0.443 93 T N 0.078 114.640 114.554 0.014 0.000 2.821 93 T HA -0.101 4.249 4.350 0.000 0.000 0.267 93 T C 1.961 176.669 174.700 0.014 0.000 1.046 93 T CA 1.757 63.864 62.100 0.012 0.000 1.139 93 T CB -0.647 68.223 68.868 0.004 0.000 0.871 93 T HN 0.602 nan 8.240 nan 0.000 0.454 94 V N -0.059 119.863 119.914 0.013 0.000 2.515 94 V HA 0.000 4.120 4.120 0.000 0.000 0.250 94 V C 2.210 178.313 176.094 0.016 0.000 1.058 94 V CA 1.262 63.570 62.300 0.012 0.000 1.064 94 V CB -1.069 30.760 31.823 0.010 0.000 0.675 94 V HN 0.384 nan 8.190 nan 0.000 0.461 95 L N 0.646 121.882 121.223 0.021 0.000 2.023 95 L HA 0.051 4.391 4.340 0.000 0.000 0.205 95 L C 3.080 179.965 176.870 0.025 0.000 1.073 95 L CA 1.626 56.480 54.840 0.024 0.000 0.745 95 L CB -0.919 41.158 42.059 0.031 0.000 0.900 95 L HN 0.377 nan 8.230 nan 0.000 0.435 96 A N -0.559 122.279 122.820 0.029 0.000 1.903 96 A HA -0.339 3.981 4.320 0.000 0.000 0.219 96 A C 2.250 179.848 177.584 0.023 0.000 1.191 96 A CA 2.235 54.290 52.037 0.030 0.000 0.638 96 A CB -0.758 18.262 19.000 0.034 0.000 0.823 96 A HN 0.532 nan 8.150 nan 0.000 0.451 97 Q N -0.774 119.038 119.800 0.019 0.000 2.061 97 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 97 Q C 2.240 178.249 176.000 0.015 0.000 0.984 97 Q CA 1.752 57.565 55.803 0.016 0.000 0.846 97 Q CB -0.339 28.407 28.738 0.013 0.000 0.902 97 Q HN 0.627 nan 8.270 nan 0.000 0.421 98 A N 0.376 123.205 122.820 0.015 0.000 2.015 98 A HA -0.124 4.196 4.320 0.000 0.000 0.219 98 A C 1.893 179.485 177.584 0.014 0.000 1.163 98 A CA 1.133 53.178 52.037 0.013 0.000 0.646 98 A CB -0.467 18.541 19.000 0.013 0.000 0.806 98 A HN 0.467 nan 8.150 nan 0.000 0.448 99 I N -0.816 119.764 120.570 0.016 0.000 2.333 99 I HA -0.143 4.027 4.170 0.000 0.000 0.246 99 I C 2.201 178.327 176.117 0.015 0.000 1.106 99 I CA 0.875 62.185 61.300 0.016 0.000 1.411 99 I CB -0.291 37.720 38.000 0.018 0.000 1.082 99 I HN 0.234 nan 8.210 nan 0.000 0.420 100 I N 0.655 121.235 120.570 0.017 0.000 2.163 100 I HA -0.244 3.926 4.170 0.000 0.000 0.240 100 I C 2.591 178.716 176.117 0.014 0.000 1.081 100 I CA 1.623 62.933 61.300 0.017 0.000 1.353 100 I CB -0.609 37.403 38.000 0.019 0.000 1.054 100 I HN 0.225 nan 8.210 nan 0.000 0.407 101 T N 0.111 114.673 114.554 0.013 0.000 2.684 101 T HA -0.169 4.181 4.350 0.000 0.000 0.267 101 T C 1.781 176.486 174.700 0.009 0.000 1.036 101 T CA 1.273 63.379 62.100 0.010 0.000 1.148 101 T CB -0.225 68.649 68.868 0.009 0.000 0.863 101 T HN 0.274 nan 8.240 nan 0.000 0.436 102 E N 0.708 120.913 120.200 0.009 0.000 2.158 102 E HA 0.046 4.396 4.350 0.000 0.000 0.191 102 E C 2.533 179.138 176.600 0.009 0.000 0.982 102 E CA 0.811 57.217 56.400 0.008 0.000 0.823 102 E CB -0.731 28.974 29.700 0.008 0.000 0.766 102 E HN 0.577 nan 8.360 nan 0.000 0.468 103 G N 1.503 110.309 108.800 0.010 0.000 2.434 103 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 103 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 103 G C 1.714 176.620 174.900 0.010 0.000 1.202 103 G CA 0.443 45.550 45.100 0.011 0.000 0.788 103 G HN 0.178 nan 8.290 nan 0.000 0.539 104 L N 0.038 121.267 121.223 0.011 0.000 2.127 104 L HA -0.079 4.261 4.340 0.000 0.000 0.211 104 L C 2.918 179.793 176.870 0.008 0.000 1.089 104 L CA 1.098 55.944 54.840 0.010 0.000 0.757 104 L CB -0.328 41.737 42.059 0.010 0.000 0.899 104 L HN 0.204 nan 8.230 nan 0.000 0.434 105 K N 0.069 120.473 120.400 0.007 0.000 2.063 105 K HA -0.198 4.122 4.320 0.000 0.000 0.208 105 K C 2.209 178.813 176.600 0.006 0.000 1.048 105 K CA 1.518 57.808 56.287 0.006 0.000 0.928 105 K CB -0.174 32.330 32.500 0.005 0.000 0.713 105 K HN 0.324 nan 8.250 nan 0.000 0.442 106 A N 0.600 123.424 122.820 0.006 0.000 1.929 106 A HA -0.089 4.231 4.320 0.000 0.000 0.216 106 A C 2.255 179.843 177.584 0.007 0.000 1.176 106 A CA 1.213 53.254 52.037 0.006 0.000 0.628 106 A CB -0.417 18.587 19.000 0.007 0.000 0.816 106 A HN 0.086 nan 8.150 nan 0.000 0.444 107 V N -0.076 119.842 119.914 0.008 0.000 2.343 107 V HA -0.216 3.904 4.120 0.000 0.000 0.247 107 V C 2.954 179.053 176.094 0.008 0.000 1.051 107 V CA 1.859 64.164 62.300 0.009 0.000 1.036 107 V CB -1.341 30.489 31.823 0.011 0.000 0.654 107 V HN 0.566 nan 8.190 nan 0.000 0.451 108 A N 0.022 122.846 122.820 0.007 0.000 2.015 108 A HA 0.070 4.390 4.320 0.000 0.000 0.219 108 A C 2.341 179.927 177.584 0.004 0.000 1.163 108 A CA 1.594 53.634 52.037 0.005 0.000 0.646 108 A CB -0.561 18.442 19.000 0.004 0.000 0.806 108 A HN 0.565 nan 8.150 nan 0.000 0.448 109 A N -1.409 121.413 122.820 0.004 0.000 2.066 109 A HA 0.375 4.695 4.320 0.000 0.000 0.218 109 A C 1.623 179.208 177.584 0.003 0.000 1.157 109 A CA 1.439 53.477 52.037 0.003 0.000 0.670 109 A CB -0.669 18.333 19.000 0.003 0.000 0.804 109 A HN 1.881 nan 8.150 nan 0.000 0.453 110 G N -1.583 107.219 108.800 0.004 0.000 2.468 110 G HA2 -0.067 3.893 3.960 0.000 0.000 0.143 110 G HA3 -0.067 3.893 3.960 0.000 0.000 0.143 110 G C -0.275 174.628 174.900 0.004 0.000 1.065 110 G CA -0.024 45.078 45.100 0.004 0.000 0.776 110 G HN 0.286 nan 8.290 nan 0.000 0.486 111 M N -0.070 119.533 119.600 0.005 0.000 2.598 111 M HA 0.353 4.833 4.480 0.000 0.000 0.317 111 M C 0.409 176.713 176.300 0.007 0.000 1.179 111 M CA -0.767 54.537 55.300 0.005 0.000 0.936 111 M CB 1.800 34.403 32.600 0.005 0.000 1.713 111 M HN 0.220 nan 8.290 nan 0.000 0.460 112 N N 1.976 120.680 118.700 0.006 0.000 2.431 112 N HA 0.102 4.842 4.740 0.000 0.000 0.265 112 N C -1.988 173.527 175.510 0.009 0.000 1.184 112 N CA -1.327 51.727 53.050 0.007 0.000 0.943 112 N CB 0.965 39.456 38.487 0.006 0.000 1.080 112 N HN 0.274 nan 8.380 nan 0.000 0.477 113 P HA -0.177 nan 4.420 nan 0.000 0.217 113 P C 1.370 178.677 177.300 0.011 0.000 1.150 113 P CA 1.052 64.159 63.100 0.012 0.000 0.832 113 P CB 0.203 31.912 31.700 0.016 0.000 0.787 114 M N -0.672 118.934 119.600 0.011 0.000 2.213 114 M HA -0.122 4.358 4.480 0.000 0.000 0.263 114 M C 1.122 177.426 176.300 0.007 0.000 1.062 114 M CA 1.654 56.960 55.300 0.009 0.000 1.105 114 M CB -1.347 31.259 32.600 0.009 0.000 1.385 114 M HN -0.054 nan 8.290 nan 0.000 0.417 115 D N -0.023 120.381 120.400 0.007 0.000 2.194 115 D HA -0.007 4.633 4.640 0.000 0.000 0.204 115 D C 2.174 178.477 176.300 0.005 0.000 0.964 115 D CA 0.775 54.778 54.000 0.005 0.000 0.846 115 D CB -0.027 40.776 40.800 0.005 0.000 0.962 115 D HN 0.320 nan 8.370 nan 0.000 0.490 116 L N 0.598 121.825 121.223 0.007 0.000 2.109 116 L HA -0.092 4.248 4.340 0.000 0.000 0.207 116 L C 2.461 179.335 176.870 0.007 0.000 1.086 116 L CA 0.892 55.736 54.840 0.007 0.000 0.760 116 L CB -0.178 41.886 42.059 0.008 0.000 0.910 116 L HN -0.050 nan 8.230 nan 0.000 0.437 117 K N 0.553 120.957 120.400 0.007 0.000 2.026 117 K HA -0.181 4.139 4.320 0.000 0.000 0.208 117 K C 2.276 178.878 176.600 0.003 0.000 1.048 117 K CA 1.350 57.641 56.287 0.006 0.000 0.929 117 K CB 0.027 32.531 32.500 0.007 0.000 0.713 117 K HN 0.185 nan 8.250 nan 0.000 0.439 118 R N -0.374 120.128 120.500 0.003 0.000 2.120 118 R HA -0.086 4.254 4.340 0.000 0.000 0.234 118 R C 2.429 178.730 176.300 0.001 0.000 1.123 118 R CA 1.216 57.316 56.100 0.001 0.000 0.975 118 R CB -0.417 29.883 30.300 0.001 0.000 0.866 118 R HN 0.379 nan 8.270 nan 0.000 0.446 119 G N 1.148 109.949 108.800 0.003 0.000 2.418 119 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 119 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 119 G C 1.427 176.328 174.900 0.003 0.000 1.158 119 G CA 0.574 45.675 45.100 0.003 0.000 0.771 119 G HN 0.149 nan 8.290 nan 0.000 0.545 120 I N 0.874 121.446 120.570 0.003 0.000 2.142 120 I HA -0.126 4.044 4.170 0.000 0.000 0.240 120 I C 2.291 178.408 176.117 0.000 0.000 1.078 120 I CA 1.265 62.567 61.300 0.003 0.000 1.343 120 I CB -0.159 37.845 38.000 0.005 0.000 1.046 120 I HN 0.031 nan 8.210 nan 0.000 0.405 121 D N 0.654 121.053 120.400 -0.003 0.000 2.178 121 D HA -0.190 4.450 4.640 0.000 0.000 0.201 121 D C 2.084 178.380 176.300 -0.007 0.000 0.980 121 D CA 1.092 55.087 54.000 -0.008 0.000 0.842 121 D CB -0.133 40.661 40.800 -0.010 0.000 0.948 121 D HN 0.285 nan 8.370 nan 0.000 0.472 122 K N 0.565 120.963 120.400 -0.004 0.000 2.103 122 K HA -0.024 4.296 4.320 0.000 0.000 0.204 122 K C 1.988 178.588 176.600 -0.001 0.000 1.052 122 K CA 0.921 57.206 56.287 -0.003 0.000 0.945 122 K CB 0.074 32.574 32.500 -0.001 0.000 0.722 122 K HN -0.026 nan 8.250 nan 0.000 0.443 123 A N 0.612 123.432 122.820 0.000 0.000 1.933 123 A HA -0.096 4.224 4.320 0.000 0.000 0.218 123 A C 2.161 179.746 177.584 0.002 0.000 1.175 123 A CA 1.376 53.414 52.037 0.003 0.000 0.628 123 A CB -0.438 18.565 19.000 0.004 0.000 0.814 123 A HN 0.163 nan 8.150 nan 0.000 0.444 124 V N -0.415 119.499 119.914 -0.001 0.000 2.323 124 V HA -0.182 3.938 4.120 0.000 0.000 0.244 124 V C 2.720 178.810 176.094 -0.006 0.000 1.041 124 V CA 2.369 64.668 62.300 -0.003 0.000 1.025 124 V CB -1.145 30.673 31.823 -0.009 0.000 0.656 124 V HN 0.600 nan 8.190 nan 0.000 0.451 125 T N 0.580 115.129 114.554 -0.009 0.000 2.833 125 T HA -0.155 4.195 4.350 0.000 0.000 0.269 125 T C 1.958 176.655 174.700 -0.004 0.000 1.054 125 T CA 1.540 63.634 62.100 -0.010 0.000 1.135 125 T CB -0.360 68.502 68.868 -0.011 0.000 0.869 125 T HN 0.550 nan 8.240 nan 0.000 0.466 126 A N 1.057 123.876 122.820 -0.001 0.000 1.970 126 A HA 0.398 4.718 4.320 0.000 0.000 0.216 126 A C 2.576 180.163 177.584 0.004 0.000 1.170 126 A CA 1.338 53.376 52.037 0.002 0.000 0.645 126 A CB -0.782 18.220 19.000 0.003 0.000 0.816 126 A HN 0.491 nan 8.150 nan 0.000 0.447 127 A N -0.522 122.301 122.820 0.005 0.000 1.929 127 A HA 0.090 4.410 4.320 0.000 0.000 0.216 127 A C 2.135 179.724 177.584 0.008 0.000 1.176 127 A CA 1.500 53.542 52.037 0.008 0.000 0.628 127 A CB -0.721 18.285 19.000 0.009 0.000 0.816 127 A HN 0.321 nan 8.150 nan 0.000 0.444 128 V N -0.014 119.903 119.914 0.004 0.000 2.407 128 V HA -0.204 3.916 4.120 0.000 0.000 0.248 128 V C 2.564 178.662 176.094 0.006 0.000 1.055 128 V CA 2.318 64.621 62.300 0.004 0.000 1.049 128 V CB -0.610 31.212 31.823 -0.003 0.000 0.662 128 V HN 0.597 nan 8.190 nan 0.000 0.455 129 E N 0.316 120.518 120.200 0.004 0.000 2.106 129 E HA -0.204 4.146 4.350 0.000 0.000 0.192 129 E C 2.122 178.727 176.600 0.008 0.000 0.984 129 E CA 1.232 57.635 56.400 0.005 0.000 0.806 129 E CB -0.162 29.540 29.700 0.004 0.000 0.750 129 E HN 0.607 nan 8.360 nan 0.000 0.458 130 E N -0.646 119.560 120.200 0.009 0.000 2.152 130 E HA -0.081 4.269 4.350 0.000 0.000 0.192 130 E C 1.752 178.360 176.600 0.014 0.000 0.983 130 E CA 0.440 56.846 56.400 0.011 0.000 0.818 130 E CB -0.197 29.510 29.700 0.012 0.000 0.758 130 E HN 0.210 nan 8.360 nan 0.000 0.467 131 L N 0.732 121.964 121.223 0.014 0.000 2.093 131 L HA -0.076 4.264 4.340 0.000 0.000 0.208 131 L C 1.838 178.717 176.870 0.016 0.000 1.085 131 L CA 1.647 56.497 54.840 0.016 0.000 0.755 131 L CB -0.165 41.904 42.059 0.017 0.000 0.904 131 L HN 0.000 nan 8.230 nan 0.000 0.435 132 K N -0.999 119.409 120.400 0.013 0.000 2.147 132 K HA -0.112 4.208 4.320 0.000 0.000 0.205 132 K C 2.007 178.615 176.600 0.013 0.000 1.049 132 K CA 1.169 57.464 56.287 0.013 0.000 0.936 132 K CB -0.255 32.251 32.500 0.010 0.000 0.722 132 K HN 0.407 nan 8.250 nan 0.000 0.446 133 A N 1.034 123.861 122.820 0.013 0.000 1.968 133 A HA -0.049 4.271 4.320 0.000 0.000 0.217 133 A C 1.941 179.534 177.584 0.015 0.000 1.169 133 A CA 0.828 52.872 52.037 0.013 0.000 0.638 133 A CB -0.280 18.727 19.000 0.012 0.000 0.812 133 A HN 0.211 nan 8.150 nan 0.000 0.446 134 L N -0.409 120.824 121.223 0.017 0.000 2.492 134 L HA 0.060 4.400 4.340 0.000 0.000 0.223 134 L C 1.100 177.982 176.870 0.020 0.000 1.132 134 L CA 0.075 54.927 54.840 0.020 0.000 0.850 134 L CB 0.003 42.076 42.059 0.023 0.000 0.966 134 L HN 0.352 nan 8.230 nan 0.000 0.454 135 S N -0.337 115.374 115.700 0.018 0.000 2.549 135 S HA 0.179 4.649 4.470 0.000 0.000 0.279 135 S C -0.193 174.416 174.600 0.015 0.000 1.321 135 S CA -0.489 57.721 58.200 0.017 0.000 1.054 135 S CB 0.891 64.100 63.200 0.016 0.000 0.899 135 S HN 0.002 nan 8.310 nan 0.000 0.497 136 V N 8.570 128.493 119.914 0.015 0.000 2.311 136 V HA 0.353 4.473 4.120 0.000 0.000 0.275 136 V C -2.096 174.005 176.094 0.012 0.000 1.022 136 V CA -1.787 60.522 62.300 0.014 0.000 0.830 136 V CB 0.821 32.653 31.823 0.015 0.000 1.012 136 V HN 0.745 nan 8.190 nan 0.000 0.452 137 P HA 0.203 nan 4.420 nan 0.000 0.272 137 P C -0.603 176.702 177.300 0.007 0.000 1.223 137 P CA -0.369 62.736 63.100 0.009 0.000 0.784 137 P CB 0.495 32.200 31.700 0.008 0.000 0.923 138 C N 2.324 121.628 119.300 0.006 0.000 2.250 138 C HA 0.305 4.765 4.460 0.000 0.000 0.319 138 C C 1.613 176.605 174.990 0.003 0.000 1.124 138 C CA 0.263 59.284 59.018 0.005 0.000 1.527 138 C CB -0.701 27.041 27.740 0.004 0.000 2.001 138 C HN 0.589 nan 8.230 nan 0.000 0.435 139 S N 1.401 117.102 115.700 0.003 0.000 2.431 139 S HA 0.023 4.493 4.470 0.000 0.000 0.210 139 S C 0.643 175.243 174.600 0.000 0.000 1.013 139 S CA 0.284 58.485 58.200 0.001 0.000 0.920 139 S CB -0.137 63.064 63.200 0.002 0.000 0.882 139 S HN 0.920 nan 8.310 nan 0.000 0.567 140 D N 1.937 122.337 120.400 0.001 0.000 2.362 140 D HA 0.068 4.708 4.640 0.000 0.000 0.242 140 D C 0.718 177.018 176.300 -0.001 0.000 1.132 140 D CA 0.162 54.162 54.000 0.000 0.000 0.907 140 D CB 0.844 41.644 40.800 0.001 0.000 1.195 140 D HN 0.274 nan 8.370 nan 0.000 0.429 141 S N 0.141 115.840 115.700 -0.001 0.000 2.603 141 S HA -0.118 4.352 4.470 0.000 0.000 0.229 141 S C 1.373 175.973 174.600 -0.001 0.000 0.972 141 S CA 0.311 58.510 58.200 -0.002 0.000 0.935 141 S CB -0.186 63.012 63.200 -0.003 0.000 0.769 141 S HN 0.583 nan 8.310 nan 0.000 0.536 142 K N 1.036 121.436 120.400 -0.000 0.000 2.166 142 K HA 0.296 4.616 4.320 0.000 0.000 0.201 142 K C 2.144 178.745 176.600 0.001 0.000 1.052 142 K CA 0.755 57.042 56.287 0.000 0.000 0.969 142 K CB -0.328 32.172 32.500 0.001 0.000 0.761 142 K HN 0.409 nan 8.250 nan 0.000 0.459 143 A N 0.729 123.550 122.820 0.001 0.000 2.067 143 A HA 0.038 4.358 4.320 0.000 0.000 0.217 143 A C 1.844 179.429 177.584 0.002 0.000 1.156 143 A CA 0.604 52.642 52.037 0.002 0.000 0.683 143 A CB -0.325 18.677 19.000 0.003 0.000 0.808 143 A HN 0.253 nan 8.150 nan 0.000 0.455 144 I N -0.298 120.273 120.570 0.001 0.000 2.315 144 I HA -0.223 3.947 4.170 0.000 0.000 0.248 144 I C 2.843 178.960 176.117 -0.000 0.000 1.117 144 I CA 0.951 62.251 61.300 -0.000 0.000 1.404 144 I CB -0.154 37.845 38.000 -0.002 0.000 1.071 144 I HN 0.339 nan 8.210 nan 0.000 0.419 145 A N 0.028 122.848 122.820 -0.000 0.000 1.969 145 A HA -0.216 4.104 4.320 0.000 0.000 0.218 145 A C 2.242 179.826 177.584 0.000 0.000 1.169 145 A CA 1.273 53.310 52.037 -0.000 0.000 0.635 145 A CB -0.451 18.548 19.000 -0.001 0.000 0.810 145 A HN 0.445 nan 8.150 nan 0.000 0.445 146 Q N -0.493 119.308 119.800 0.001 0.000 2.119 146 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 146 Q C 2.082 178.083 176.000 0.002 0.000 0.972 146 Q CA 1.612 57.416 55.803 0.001 0.000 0.847 146 Q CB -0.251 28.488 28.738 0.002 0.000 0.903 146 Q HN 0.538 nan 8.270 nan 0.000 0.433 147 V N -0.068 119.847 119.914 0.003 0.000 2.379 147 V HA -0.127 3.993 4.120 0.000 0.000 0.245 147 V C 2.180 178.277 176.094 0.005 0.000 1.044 147 V CA 1.849 64.152 62.300 0.005 0.000 1.036 147 V CB -0.944 30.883 31.823 0.006 0.000 0.664 147 V HN 0.476 nan 8.190 nan 0.000 0.453 148 G N -0.432 108.370 108.800 0.004 0.000 2.471 148 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 148 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 148 G C 1.620 176.522 174.900 0.003 0.000 1.125 148 G CA 1.394 46.497 45.100 0.005 0.000 0.775 148 G HN 0.487 nan 8.290 nan 0.000 0.548 149 T N 1.277 115.832 114.554 0.001 0.000 2.770 149 T HA 0.023 4.373 4.350 0.000 0.000 0.258 149 T C 2.362 177.061 174.700 -0.001 0.000 1.039 149 T CA 0.780 62.880 62.100 -0.000 0.000 1.143 149 T CB -0.103 68.765 68.868 -0.001 0.000 0.866 149 T HN 0.268 nan 8.240 nan 0.000 0.428 150 I N 1.308 121.877 120.570 -0.001 0.000 2.546 150 I HA -0.046 4.124 4.170 0.000 0.000 0.255 150 I C 2.353 178.469 176.117 -0.003 0.000 1.163 150 I CA 0.639 61.937 61.300 -0.004 0.000 1.457 150 I CB -0.296 37.701 38.000 -0.005 0.000 1.092 150 I HN 0.124 nan 8.210 nan 0.000 0.434 151 S N 0.858 116.559 115.700 0.001 0.000 2.453 151 S HA 0.087 4.557 4.470 0.000 0.000 0.231 151 S C 1.667 176.269 174.600 0.003 0.000 1.005 151 S CA 0.921 59.123 58.200 0.004 0.000 0.949 151 S CB -0.039 63.168 63.200 0.011 0.000 0.774 151 S HN 0.498 nan 8.310 nan 0.000 0.510 152 A N 1.488 124.309 122.820 0.002 0.000 2.708 152 A HA 0.464 4.784 4.320 0.000 0.000 0.293 152 A C 0.433 178.015 177.584 -0.003 0.000 1.303 152 A CA -0.520 51.517 52.037 0.001 0.000 0.949 152 A CB -0.570 18.431 19.000 0.002 0.000 1.121 152 A HN 0.311 nan 8.150 nan 0.000 0.542 153 N N 0.220 118.917 118.700 -0.005 0.000 2.681 153 N HA -0.204 4.536 4.740 0.000 0.000 0.259 153 N C 0.200 175.705 175.510 -0.007 0.000 1.066 153 N CA 1.031 54.077 53.050 -0.007 0.000 0.717 153 N CB -1.869 36.614 38.487 -0.008 0.000 0.885 153 N HN 0.552 nan 8.380 nan 0.000 0.547 154 S N -1.110 114.586 115.700 -0.007 0.000 3.533 154 S HA -0.238 4.232 4.470 0.000 0.000 0.347 154 S C -0.330 174.267 174.600 -0.005 0.000 1.101 154 S CA 0.973 59.169 58.200 -0.007 0.000 1.009 154 S CB -0.810 62.385 63.200 -0.009 0.000 0.916 154 S HN 0.727 nan 8.310 nan 0.000 0.496 155 D N 0.868 121.265 120.400 -0.004 0.000 2.359 155 D HA 0.266 4.906 4.640 0.000 0.000 0.230 155 D C 0.981 177.280 176.300 -0.002 0.000 1.118 155 D CA -0.347 53.651 54.000 -0.003 0.000 0.844 155 D CB 0.768 41.566 40.800 -0.003 0.000 1.059 155 D HN 0.416 nan 8.370 nan 0.000 0.493 156 E N 1.166 121.365 120.200 -0.003 0.000 2.285 156 E HA -0.059 4.291 4.350 0.000 0.000 0.194 156 E C 1.311 177.910 176.600 -0.002 0.000 0.997 156 E CA 0.679 57.078 56.400 -0.002 0.000 0.845 156 E CB 0.433 30.132 29.700 -0.002 0.000 0.782 156 E HN 0.474 nan 8.360 nan 0.000 0.491 157 T N 0.562 115.115 114.554 -0.002 0.000 2.867 157 T HA -0.090 4.260 4.350 0.000 0.000 0.268 157 T C 2.114 176.813 174.700 -0.001 0.000 1.057 157 T CA 0.716 62.814 62.100 -0.002 0.000 1.136 157 T CB -0.059 68.808 68.868 -0.002 0.000 0.874 157 T HN -0.017 nan 8.240 nan 0.000 0.466 158 V N 1.678 121.591 119.914 -0.001 0.000 2.270 158 V HA -0.031 4.089 4.120 0.000 0.000 0.245 158 V C 2.953 179.047 176.094 -0.000 0.000 1.043 158 V CA 1.946 64.247 62.300 0.000 0.000 1.014 158 V CB -1.410 30.414 31.823 0.002 0.000 0.645 158 V HN 0.564 nan 8.190 nan 0.000 0.447 159 G N -0.610 108.190 108.800 -0.000 0.000 2.448 159 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 159 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 159 G C 1.643 176.542 174.900 -0.002 0.000 1.127 159 G CA 0.945 46.045 45.100 -0.001 0.000 0.766 159 G HN 0.483 nan 8.290 nan 0.000 0.552 160 K N -0.184 120.215 120.400 -0.002 0.000 2.097 160 K HA 0.127 4.447 4.320 0.000 0.000 0.205 160 K C 2.414 179.012 176.600 -0.003 0.000 1.050 160 K CA 0.500 56.785 56.287 -0.002 0.000 0.938 160 K CB -0.179 32.320 32.500 -0.002 0.000 0.718 160 K HN 0.326 nan 8.250 nan 0.000 0.442 161 L N 0.736 121.957 121.223 -0.003 0.000 2.072 161 L HA -0.142 4.198 4.340 0.000 0.000 0.205 161 L C 2.257 179.124 176.870 -0.005 0.000 1.079 161 L CA 0.927 55.764 54.840 -0.004 0.000 0.752 161 L CB -0.261 41.796 42.059 -0.003 0.000 0.906 161 L HN 0.177 nan 8.230 nan 0.000 0.436 162 I N -0.162 120.405 120.570 -0.005 0.000 2.179 162 I HA -0.282 3.888 4.170 0.000 0.000 0.242 162 I C 2.793 178.906 176.117 -0.008 0.000 1.088 162 I CA 1.240 62.536 61.300 -0.007 0.000 1.357 162 I CB -0.567 37.429 38.000 -0.006 0.000 1.051 162 I HN 0.179 nan 8.210 nan 0.000 0.409 163 A N 0.308 123.124 122.820 -0.006 0.000 1.933 163 A HA -0.222 4.098 4.320 0.000 0.000 0.218 163 A C 2.250 179.831 177.584 -0.006 0.000 1.175 163 A CA 1.709 53.742 52.037 -0.006 0.000 0.628 163 A CB -0.557 18.440 19.000 -0.004 0.000 0.814 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 E N -0.582 119.614 120.200 -0.006 0.000 2.152 164 E HA -0.028 4.322 4.350 0.000 0.000 0.192 164 E C 2.263 178.859 176.600 -0.007 0.000 0.983 164 E CA 0.703 57.099 56.400 -0.006 0.000 0.818 164 E CB -0.182 29.515 29.700 -0.005 0.000 0.758 164 E HN 0.630 nan 8.360 nan 0.000 0.467 165 A N 0.910 123.725 122.820 -0.008 0.000 1.929 165 A HA -0.104 4.216 4.320 0.000 0.000 0.216 165 A C 2.075 179.651 177.584 -0.012 0.000 1.176 165 A CA 0.978 53.008 52.037 -0.011 0.000 0.628 165 A CB -0.267 18.726 19.000 -0.012 0.000 0.816 165 A HN 0.125 nan 8.150 nan 0.000 0.444 166 M N -1.056 118.537 119.600 -0.012 0.000 2.492 166 M HA -0.060 4.420 4.480 0.000 0.000 0.262 166 M C 1.221 177.515 176.300 -0.010 0.000 1.090 166 M CA 1.183 56.475 55.300 -0.012 0.000 1.110 166 M CB -0.295 32.297 32.600 -0.013 0.000 1.407 166 M HN 0.336 nan 8.290 nan 0.000 0.470 167 D N 0.392 120.787 120.400 -0.008 0.000 2.347 167 D HA -0.049 4.591 4.640 0.000 0.000 0.213 167 D C 2.001 178.296 176.300 -0.007 0.000 0.985 167 D CA 0.800 54.795 54.000 -0.007 0.000 0.879 167 D CB 0.430 41.227 40.800 -0.006 0.000 0.919 167 D HN 0.034 nan 8.370 nan 0.000 0.526 168 K N -0.472 119.923 120.400 -0.008 0.000 2.121 168 K HA 0.052 4.372 4.320 0.000 0.000 0.203 168 K C 1.899 178.494 176.600 -0.008 0.000 1.041 168 K CA 0.875 57.158 56.287 -0.008 0.000 0.969 168 K CB 0.062 32.557 32.500 -0.008 0.000 0.799 168 K HN 0.161 nan 8.250 nan 0.000 0.456 169 V N -2.510 117.398 119.914 -0.010 0.000 3.471 169 V HA 0.356 4.476 4.120 0.000 0.000 0.258 169 V C 0.833 176.920 176.094 -0.011 0.000 1.192 169 V CA 0.432 62.726 62.300 -0.011 0.000 1.116 169 V CB -0.269 31.546 31.823 -0.013 0.000 0.792 169 V HN 0.388 nan 8.190 nan 0.000 0.459 170 G N 0.960 109.753 108.800 -0.011 0.000 2.566 170 G HA2 -0.161 3.799 3.960 0.000 0.000 0.599 170 G HA3 -0.161 3.799 3.960 0.000 0.000 0.599 170 G C 0.007 174.899 174.900 -0.013 0.000 1.292 170 G CA 0.008 45.101 45.100 -0.011 0.000 0.922 170 G HN 0.271 nan 8.290 nan 0.000 0.514 171 K N 0.018 120.411 120.400 -0.012 0.000 2.228 171 K HA 0.060 4.380 4.320 0.000 0.000 0.202 171 K C 1.820 178.411 176.600 -0.016 0.000 1.051 171 K CA 1.408 57.687 56.287 -0.013 0.000 0.960 171 K CB 0.079 32.573 32.500 -0.010 0.000 0.743 171 K HN 0.465 nan 8.250 nan 0.000 0.458 172 E N 0.633 120.825 120.200 -0.014 0.000 2.447 172 E HA 0.026 4.376 4.350 0.000 0.000 0.195 172 E C 1.006 177.596 176.600 -0.018 0.000 1.028 172 E CA 0.066 56.457 56.400 -0.015 0.000 0.876 172 E CB 0.232 29.926 29.700 -0.011 0.000 0.885 172 E HN 0.234 nan 8.360 nan 0.000 0.500 173 G N 1.326 110.116 108.800 -0.018 0.000 2.664 173 G HA2 0.206 4.166 3.960 0.000 0.000 0.242 173 G HA3 0.206 4.166 3.960 0.000 0.000 0.242 173 G C 0.094 174.979 174.900 -0.025 0.000 1.225 173 G CA -0.426 44.663 45.100 -0.018 0.000 0.849 173 G HN -0.043 nan 8.290 nan 0.000 0.581 174 V N 1.195 121.095 119.914 -0.023 0.000 2.383 174 V HA 0.384 4.504 4.120 0.000 0.000 0.275 174 V C 0.155 176.231 176.094 -0.031 0.000 1.036 174 V CA -0.214 62.067 62.300 -0.030 0.000 0.889 174 V CB 0.823 32.631 31.823 -0.026 0.000 0.985 174 V HN 0.481 nan 8.190 nan 0.000 0.459 175 I N 4.261 124.807 120.570 -0.040 0.000 2.436 175 I HA 0.600 4.770 4.170 0.000 0.000 0.289 175 I C -0.039 176.056 176.117 -0.037 0.000 1.010 175 I CA -0.097 61.182 61.300 -0.035 0.000 1.098 175 I CB 2.227 40.206 38.000 -0.036 0.000 1.266 175 I HN 0.561 nan 8.210 nan 0.000 0.434 176 T N 4.578 119.116 114.554 -0.025 0.000 2.900 176 T HA 0.593 4.943 4.350 0.000 0.000 0.295 176 T C -0.598 174.095 174.700 -0.012 0.000 1.044 176 T CA -0.652 61.436 62.100 -0.020 0.000 0.995 176 T CB 2.509 71.365 68.868 -0.020 0.000 1.072 176 T HN 0.160 nan 8.240 nan 0.000 0.473 177 V N 2.883 122.794 119.914 -0.005 0.000 2.459 177 V HA 0.601 4.721 4.120 0.000 0.000 0.295 177 V C -0.164 175.930 176.094 -0.001 0.000 1.029 177 V CA -0.631 61.669 62.300 -0.001 0.000 0.874 177 V CB 1.523 33.349 31.823 0.005 0.000 0.985 177 V HN 1.031 nan 8.190 nan 0.000 0.438 178 E N 2.537 122.736 120.200 -0.003 0.000 2.445 178 E HA 0.499 4.849 4.350 0.000 0.000 0.273 178 E C -1.501 175.096 176.600 -0.004 0.000 0.961 178 E CA -1.125 55.273 56.400 -0.004 0.000 0.807 178 E CB 1.471 31.168 29.700 -0.006 0.000 1.362 178 E HN 0.451 nan 8.360 nan 0.000 0.453 179 D N 0.578 120.975 120.400 -0.005 0.000 2.443 179 D HA 0.152 4.792 4.640 0.000 0.000 0.239 179 D C 0.168 176.464 176.300 -0.005 0.000 1.136 179 D CA 0.535 54.532 54.000 -0.005 0.000 0.879 179 D CB 1.066 41.863 40.800 -0.005 0.000 1.195 179 D HN 0.536 nan 8.370 nan 0.000 0.443 180 G N -0.187 108.610 108.800 -0.005 0.000 2.537 180 G HA2 0.277 4.237 3.960 0.000 0.000 0.273 180 G HA3 0.277 4.237 3.960 0.000 0.000 0.273 180 G C 1.061 175.958 174.900 -0.005 0.000 1.189 180 G CA -0.246 44.851 45.100 -0.005 0.000 0.881 180 G HN 0.453 nan 8.290 nan 0.000 0.535 181 T N -2.262 112.288 114.554 -0.005 0.000 3.031 181 T HA 0.413 4.763 4.350 0.000 0.000 0.254 181 T C 1.272 175.969 174.700 -0.004 0.000 1.060 181 T CA 1.117 63.214 62.100 -0.005 0.000 1.135 181 T CB 0.261 69.126 68.868 -0.005 0.000 0.896 181 T HN 1.003 nan 8.240 nan 0.000 0.472 182 G N 0.843 109.641 108.800 -0.004 0.000 3.319 182 G HA2 0.453 4.413 3.960 0.000 0.000 0.158 182 G HA3 0.453 4.413 3.960 0.000 0.000 0.158 182 G C -0.228 174.670 174.900 -0.003 0.000 1.205 182 G CA -0.013 45.085 45.100 -0.004 0.000 1.252 182 G HN 0.250 nan 8.290 nan 0.000 0.668 183 L N -0.029 121.192 121.223 -0.003 0.000 2.664 183 L HA 0.552 4.892 4.340 0.000 0.000 0.233 183 L C 0.562 177.430 176.870 -0.003 0.000 1.113 183 L CA 0.539 55.377 54.840 -0.003 0.000 0.896 183 L CB 0.191 42.248 42.059 -0.003 0.000 1.163 183 L HN 0.409 nan 8.230 nan 0.000 0.497 184 Q N 0.081 119.879 119.800 -0.003 0.000 2.377 184 Q HA 0.285 4.625 4.340 0.000 0.000 0.271 184 Q C -1.175 174.823 176.000 -0.003 0.000 1.077 184 Q CA -0.881 54.920 55.803 -0.003 0.000 0.820 184 Q CB 1.787 30.523 28.738 -0.003 0.000 1.347 184 Q HN 0.081 nan 8.270 nan 0.000 0.444 185 D N 2.696 123.094 120.400 -0.003 0.000 2.371 185 D HA 0.059 4.699 4.640 0.000 0.000 0.256 185 D C -0.438 175.860 176.300 -0.004 0.000 1.193 185 D CA 0.593 54.591 54.000 -0.003 0.000 0.881 185 D CB 0.832 41.630 40.800 -0.003 0.000 1.143 185 D HN 0.333 nan 8.370 nan 0.000 0.473 186 E N 0.872 121.069 120.200 -0.004 0.000 2.212 186 E HA 0.564 4.914 4.350 0.000 0.000 0.270 186 E C -0.718 175.878 176.600 -0.005 0.000 0.956 186 E CA -1.033 55.364 56.400 -0.005 0.000 0.825 186 E CB 2.303 32.000 29.700 -0.005 0.000 1.167 186 E HN 0.111 nan 8.360 nan 0.000 0.400 187 L N 2.663 123.883 121.223 -0.005 0.000 2.555 187 L HA 0.359 4.699 4.340 0.000 0.000 0.264 187 L C -1.904 174.962 176.870 -0.006 0.000 0.972 187 L CA -0.271 54.566 54.840 -0.006 0.000 0.876 187 L CB 1.311 43.366 42.059 -0.006 0.000 1.216 187 L HN 0.384 nan 8.230 nan 0.000 0.415 188 D N 3.579 123.975 120.400 -0.007 0.000 2.433 188 D HA 0.555 5.195 4.640 0.000 0.000 0.236 188 D C -0.882 175.414 176.300 -0.007 0.000 1.026 188 D CA -0.288 53.708 54.000 -0.007 0.000 0.884 188 D CB 2.965 43.761 40.800 -0.007 0.000 1.384 188 D HN 0.206 nan 8.370 nan 0.000 0.477 189 V N 1.512 121.422 119.914 -0.007 0.000 2.313 189 V HA 0.306 4.426 4.120 0.000 0.000 0.278 189 V C 0.316 176.407 176.094 -0.006 0.000 1.017 189 V CA -0.698 61.598 62.300 -0.007 0.000 0.823 189 V CB 1.112 32.931 31.823 -0.007 0.000 1.010 189 V HN 0.416 nan 8.190 nan 0.000 0.443 190 V N 1.625 121.536 119.914 -0.006 0.000 2.850 190 V HA 0.647 4.767 4.120 0.000 0.000 0.315 190 V C 0.087 176.180 176.094 -0.003 0.000 1.064 190 V CA -0.989 61.308 62.300 -0.005 0.000 0.979 190 V CB 1.928 33.748 31.823 -0.006 0.000 1.039 190 V HN 0.674 nan 8.190 nan 0.000 0.452 191 E N 2.318 122.517 120.200 -0.002 0.000 2.238 191 E HA 0.490 4.840 4.350 0.000 0.000 0.264 191 E C 0.278 176.881 176.600 0.005 0.000 1.136 191 E CA 0.650 57.050 56.400 0.001 0.000 0.929 191 E CB 0.729 30.430 29.700 0.002 0.000 1.010 191 E HN 1.080 nan 8.360 nan 0.000 0.440 192 G N 1.705 110.510 108.800 0.008 0.000 2.721 192 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 192 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 192 G C -1.141 173.774 174.900 0.026 0.000 1.383 192 G CA -0.635 44.474 45.100 0.016 0.000 0.788 192 G HN 0.372 nan 8.290 nan 0.000 0.500 193 M N -0.020 119.605 119.600 0.042 0.000 2.465 193 M HA 0.491 4.971 4.480 0.000 0.000 0.284 193 M C -2.072 174.273 176.300 0.074 0.000 1.212 193 M CA -0.624 54.718 55.300 0.069 0.000 0.910 193 M CB 2.706 35.369 32.600 0.105 0.000 1.725 193 M HN 0.631 nan 8.290 nan 0.000 0.477 194 Q N 3.645 123.486 119.800 0.068 0.000 2.323 194 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 194 Q C -2.077 173.968 176.000 0.075 0.000 1.048 194 Q CA -0.599 55.198 55.803 -0.010 0.000 0.792 194 Q CB 1.989 30.692 28.738 -0.058 0.000 1.280 194 Q HN 0.600 nan 8.270 nan 0.000 0.441 195 F N -0.219 119.722 119.950 -0.014 0.000 2.631 195 F HA 0.584 5.111 4.527 0.000 0.000 0.328 195 F C -0.851 174.941 175.800 -0.013 0.000 1.067 195 F CA -1.300 56.691 58.000 -0.014 0.000 0.969 195 F CB 0.960 39.952 39.000 -0.014 0.000 1.332 195 F HN 0.343 nan 8.300 nan 0.000 0.490 196 D N 1.834 122.366 120.400 0.220 0.000 2.631 196 D HA 0.354 4.994 4.640 0.000 0.000 0.227 196 D C -0.388 176.004 176.300 0.154 0.000 1.146 196 D CA -0.113 53.950 54.000 0.104 0.000 1.009 196 D CB 0.104 40.960 40.800 0.092 0.000 1.057 196 D HN 0.238 nan 8.370 nan 0.000 0.509 197 R N 0.654 121.204 120.500 0.084 0.000 2.710 197 R HA 0.807 5.147 4.340 0.000 0.000 0.270 197 R C -0.107 176.154 176.300 -0.065 0.000 1.021 197 R CA -0.927 55.228 56.100 0.092 0.000 0.889 197 R CB 2.064 32.565 30.300 0.335 0.000 1.243 197 R HN 0.385 nan 8.270 nan 0.000 0.464 198 G N -0.043 108.705 108.800 -0.086 0.000 3.022 198 G HA2 0.454 4.414 3.960 0.000 0.000 0.284 198 G HA3 0.454 4.414 3.960 0.000 0.000 0.284 198 G C -1.205 173.602 174.900 -0.156 0.000 1.375 198 G CA -0.677 44.308 45.100 -0.191 0.000 0.902 198 G HN 0.448 nan 8.290 nan 0.000 0.538 199 Y N -0.244 120.020 120.300 -0.061 0.000 2.717 199 Y HA 0.354 4.904 4.550 0.000 0.000 0.330 199 Y C 1.299 177.153 175.900 -0.077 0.000 1.217 199 Y CA -0.880 57.156 58.100 -0.108 0.000 1.506 199 Y CB 0.568 39.007 38.460 -0.034 0.000 1.268 199 Y HN 0.299 nan 8.280 nan 0.000 0.561 200 L N 2.042 123.285 121.223 0.032 0.000 2.217 200 L HA -0.007 4.333 4.340 0.000 0.000 0.211 200 L C 0.710 177.728 176.870 0.246 0.000 1.107 200 L CA 1.249 56.132 54.840 0.072 0.000 0.783 200 L CB 0.058 42.110 42.059 -0.013 0.000 0.919 200 L HN 0.806 nan 8.230 nan 0.000 0.442 201 S N -1.860 114.087 115.700 0.412 0.000 2.575 201 S HA 0.369 4.839 4.470 0.000 0.000 0.278 201 S C -2.120 172.719 174.600 0.399 0.000 1.139 201 S CA -1.201 57.292 58.200 0.489 0.000 0.954 201 S CB 1.651 65.167 63.200 0.525 0.000 1.054 201 S HN -0.143 nan 8.310 nan 0.000 0.483 202 P HA -0.049 nan 4.420 nan 0.000 0.228 202 P C 0.500 177.585 177.300 -0.359 0.000 1.151 202 P CA 0.837 63.661 63.100 -0.461 0.000 0.770 202 P CB -0.169 31.367 31.700 -0.274 0.000 0.786 203 Y N -2.205 118.039 120.300 -0.093 0.000 2.578 203 Y HA 0.069 4.619 4.550 -0.000 0.000 0.297 203 Y C 1.813 177.576 175.900 -0.227 0.000 1.176 203 Y CA 0.464 58.471 58.100 -0.155 0.000 1.315 203 Y CB -0.947 37.413 38.460 -0.166 0.000 1.031 203 Y HN -0.137 nan 8.280 nan 0.000 0.524 204 F N -0.497 119.414 119.950 -0.064 0.000 2.664 204 F HA 0.091 4.618 4.527 0.000 0.000 0.296 204 F C 0.900 176.638 175.800 -0.104 0.000 1.125 204 F CA -0.004 57.965 58.000 -0.053 0.000 1.444 204 F CB -0.103 38.889 39.000 -0.012 0.000 1.114 204 F HN -0.155 nan 8.300 nan 0.000 0.576 205 I N 3.020 123.551 120.570 -0.065 0.000 2.705 205 I HA -0.135 4.035 4.170 0.000 0.000 0.291 205 I C 1.207 177.298 176.117 -0.044 0.000 1.146 205 I CA -0.065 61.181 61.300 -0.090 0.000 1.383 205 I CB -0.172 37.713 38.000 -0.191 0.000 1.454 205 I HN 0.224 nan 8.210 nan 0.000 0.581 206 N N 5.989 124.689 118.700 -0.001 0.000 2.354 206 N HA -0.104 4.636 4.740 0.000 0.000 0.179 206 N C 0.221 175.722 175.510 -0.016 0.000 1.021 206 N CA 0.999 54.045 53.050 -0.005 0.000 0.887 206 N CB 0.271 38.767 38.487 0.015 0.000 0.974 206 N HN 0.317 nan 8.380 nan 0.000 0.437 207 K N 1.221 121.614 120.400 -0.012 0.000 2.478 207 K HA 0.315 4.635 4.320 0.000 0.000 0.236 207 K C -2.234 174.352 176.600 -0.023 0.000 1.021 207 K CA -1.673 54.604 56.287 -0.016 0.000 1.010 207 K CB 2.222 34.719 32.500 -0.005 0.000 1.331 207 K HN 0.074 nan 8.250 nan 0.000 0.470 208 P HA 0.071 nan 4.420 nan 0.000 0.253 208 P C 0.125 177.405 177.300 -0.034 0.000 1.260 208 P CA 0.249 63.323 63.100 -0.043 0.000 0.800 208 P CB 0.444 32.110 31.700 -0.056 0.000 1.162 209 E N -0.519 119.665 120.200 -0.027 0.000 2.418 209 E HA -0.065 4.285 4.350 0.000 0.000 0.197 209 E C 1.236 177.821 176.600 -0.025 0.000 1.026 209 E CA 1.443 57.828 56.400 -0.025 0.000 0.862 209 E CB -0.643 29.045 29.700 -0.020 0.000 0.799 209 E HN 0.368 nan 8.360 nan 0.000 0.518 210 T N -5.021 109.521 114.554 -0.020 0.000 2.993 210 T HA 0.319 4.669 4.350 0.000 0.000 0.260 210 T C 1.343 176.038 174.700 -0.008 0.000 0.939 210 T CA -0.136 61.954 62.100 -0.017 0.000 0.886 210 T CB 0.627 69.493 68.868 -0.003 0.000 1.209 210 T HN 0.171 nan 8.240 nan 0.000 0.518 211 G N 1.561 110.355 108.800 -0.009 0.000 2.353 211 G HA2 0.274 4.234 3.960 0.000 0.000 0.294 211 G HA3 0.274 4.234 3.960 0.000 0.000 0.294 211 G C 0.037 174.968 174.900 0.052 0.000 1.077 211 G CA -0.022 45.081 45.100 0.005 0.000 1.098 211 G HN 1.342 nan 8.290 nan 0.000 0.511 212 A N -0.994 121.845 122.820 0.031 0.000 2.594 212 A HA 0.904 5.224 4.320 0.000 0.000 0.291 212 A C -0.428 177.184 177.584 0.046 0.000 1.105 212 A CA -0.271 51.806 52.037 0.067 0.000 0.694 212 A CB 1.917 20.949 19.000 0.054 0.000 1.291 212 A HN 1.418 nan 8.150 nan 0.000 0.410 213 V N 1.038 120.999 119.914 0.078 0.000 2.350 213 V HA 0.505 4.625 4.120 0.000 0.000 0.276 213 V C 0.013 176.140 176.094 0.056 0.000 1.028 213 V CA -0.140 62.206 62.300 0.077 0.000 0.860 213 V CB 1.010 32.907 31.823 0.123 0.000 0.990 213 V HN 0.897 nan 8.190 nan 0.000 0.453 214 E N 4.992 125.219 120.200 0.044 0.000 2.795 214 E HA 0.437 4.787 4.350 0.000 0.000 0.226 214 E C -0.959 175.658 176.600 0.029 0.000 1.088 214 E CA -0.400 56.017 56.400 0.029 0.000 0.812 214 E CB 0.750 30.461 29.700 0.017 0.000 1.328 214 E HN 0.666 nan 8.360 nan 0.000 0.410 215 L N 2.469 123.713 121.223 0.034 0.000 2.395 215 L HA 0.374 4.714 4.340 0.000 0.000 0.269 215 L C 0.358 177.232 176.870 0.008 0.000 1.133 215 L CA -0.218 54.641 54.840 0.032 0.000 0.812 215 L CB 0.817 42.905 42.059 0.048 0.000 1.125 215 L HN 0.355 nan 8.230 nan 0.000 0.452 216 E N 1.499 121.698 120.200 -0.002 0.000 2.191 216 E HA 0.147 4.497 4.350 0.000 0.000 0.263 216 E C -0.329 176.243 176.600 -0.047 0.000 0.881 216 E CA -0.509 55.879 56.400 -0.020 0.000 0.757 216 E CB 1.792 31.484 29.700 -0.014 0.000 1.147 216 E HN 0.604 nan 8.360 nan 0.000 0.414 217 S N 2.315 117.973 115.700 -0.070 0.000 3.550 217 S HA -0.114 4.356 4.470 0.000 0.000 0.372 217 S C -2.285 172.190 174.600 -0.209 0.000 0.966 217 S CA -0.018 58.105 58.200 -0.129 0.000 1.229 217 S CB -0.858 62.269 63.200 -0.123 0.000 0.917 217 S HN 0.385 nan 8.310 nan 0.000 0.496 218 P HA 0.532 nan 4.420 nan 0.000 0.283 218 P C 0.048 177.219 177.300 -0.215 0.000 1.271 218 P CA -0.742 62.278 63.100 -0.134 0.000 0.841 218 P CB 0.482 32.179 31.700 -0.004 0.000 1.122 219 F N 0.206 120.174 119.950 0.030 0.000 2.378 219 F HA 0.411 4.938 4.527 0.000 0.000 0.319 219 F C 0.890 176.711 175.800 0.034 0.000 1.155 219 F CA -0.035 57.982 58.000 0.029 0.000 1.157 219 F CB 0.347 39.362 39.000 0.026 0.000 1.252 219 F HN 0.045 nan 8.300 nan 0.000 0.550 220 I N 2.627 123.343 120.570 0.244 0.000 2.533 220 I HA 0.358 4.528 4.170 0.000 0.000 0.290 220 I C -1.404 174.786 176.117 0.121 0.000 1.056 220 I CA -0.798 60.589 61.300 0.146 0.000 1.057 220 I CB 1.926 39.987 38.000 0.103 0.000 1.240 220 I HN 0.255 nan 8.210 nan 0.000 0.423 221 L N 7.442 128.720 121.223 0.091 0.000 2.322 221 L HA 0.675 5.015 4.340 0.000 0.000 0.281 221 L C -1.261 175.634 176.870 0.042 0.000 1.014 221 L CA -0.328 54.548 54.840 0.060 0.000 0.815 221 L CB 1.466 43.556 42.059 0.051 0.000 1.247 221 L HN 0.481 nan 8.230 nan 0.000 0.421 222 L N 5.348 126.588 121.223 0.028 0.000 2.356 222 L HA 0.912 5.252 4.340 0.000 0.000 0.277 222 L C -0.483 176.391 176.870 0.007 0.000 0.996 222 L CA -0.621 54.226 54.840 0.012 0.000 0.822 222 L CB 1.733 43.795 42.059 0.004 0.000 1.256 222 L HN 0.761 nan 8.230 nan 0.000 0.413 223 A N 1.107 123.929 122.820 0.003 0.000 2.398 223 A HA 0.416 4.736 4.320 0.000 0.000 0.301 223 A C -0.209 177.375 177.584 -0.001 0.000 1.041 223 A CA -0.441 51.598 52.037 0.004 0.000 0.711 223 A CB 1.540 20.545 19.000 0.010 0.000 1.240 223 A HN 0.767 nan 8.150 nan 0.000 0.420 224 D N 1.335 121.735 120.400 -0.001 0.000 2.349 224 D HA 0.010 4.650 4.640 0.000 0.000 0.224 224 D C 0.666 176.968 176.300 0.004 0.000 1.029 224 D CA 0.891 54.890 54.000 -0.002 0.000 0.879 224 D CB 0.172 40.970 40.800 -0.003 0.000 0.906 224 D HN 0.635 nan 8.370 nan 0.000 0.528 225 K N -0.337 120.068 120.400 0.007 0.000 2.185 225 K HA 0.380 4.700 4.320 0.000 0.000 0.240 225 K C -0.351 176.257 176.600 0.013 0.000 0.983 225 K CA -0.912 55.381 56.287 0.010 0.000 0.873 225 K CB 1.739 34.245 32.500 0.009 0.000 1.118 225 K HN -0.281 nan 8.250 nan 0.000 0.441 226 K N 1.272 121.681 120.400 0.015 0.000 2.258 226 K HA 0.244 4.564 4.320 0.000 0.000 0.264 226 K C -0.389 176.223 176.600 0.020 0.000 1.007 226 K CA -0.246 56.053 56.287 0.019 0.000 0.941 226 K CB 0.579 33.090 32.500 0.019 0.000 0.966 226 K HN 0.473 nan 8.250 nan 0.000 0.480 227 I N 2.109 122.693 120.570 0.025 0.000 2.390 227 I HA 0.072 4.242 4.170 0.000 0.000 0.283 227 I C 0.343 176.478 176.117 0.030 0.000 1.016 227 I CA -0.034 61.282 61.300 0.027 0.000 1.151 227 I CB 1.715 39.735 38.000 0.032 0.000 1.293 227 I HN 0.624 nan 8.210 nan 0.000 0.458 228 S N 3.370 119.085 115.700 0.024 0.000 2.591 228 S HA 0.208 4.678 4.470 0.000 0.000 0.235 228 S C 0.641 175.254 174.600 0.022 0.000 1.074 228 S CA 0.037 58.251 58.200 0.024 0.000 0.925 228 S CB 0.218 63.429 63.200 0.019 0.000 0.818 228 S HN 0.571 nan 8.310 nan 0.000 0.535 229 N N 1.179 119.890 118.700 0.018 0.000 2.509 229 N HA 0.370 5.110 4.740 0.000 0.000 0.287 229 N C 0.536 176.056 175.510 0.016 0.000 1.121 229 N CA -0.243 52.816 53.050 0.015 0.000 0.977 229 N CB 1.121 39.614 38.487 0.011 0.000 1.167 229 N HN 0.084 nan 8.380 nan 0.000 0.476 230 I N 1.043 121.621 120.570 0.014 0.000 2.406 230 I HA -0.110 4.060 4.170 0.000 0.000 0.249 230 I C 2.330 178.453 176.117 0.010 0.000 1.122 230 I CA 0.782 62.090 61.300 0.014 0.000 1.431 230 I CB 0.159 38.165 38.000 0.011 0.000 1.087 230 I HN 0.507 nan 8.210 nan 0.000 0.424 231 R N 1.053 121.557 120.500 0.007 0.000 2.154 231 R HA -0.266 4.074 4.340 0.000 0.000 0.248 231 R C 1.905 178.208 176.300 0.004 0.000 1.155 231 R CA 2.113 58.215 56.100 0.004 0.000 0.979 231 R CB -0.231 30.071 30.300 0.003 0.000 0.869 231 R HN 0.515 nan 8.270 nan 0.000 0.452 232 E N -0.642 119.562 120.200 0.007 0.000 2.209 232 E HA -0.209 4.141 4.350 0.000 0.000 0.196 232 E C 1.508 178.112 176.600 0.006 0.000 0.993 232 E CA 1.341 57.746 56.400 0.007 0.000 0.819 232 E CB 0.021 29.727 29.700 0.011 0.000 0.745 232 E HN 0.454 nan 8.360 nan 0.000 0.477 233 M N -0.258 119.347 119.600 0.008 0.000 2.306 233 M HA 0.140 4.620 4.480 0.000 0.000 0.292 233 M C 1.521 177.822 176.300 0.000 0.000 1.018 233 M CA -0.104 55.200 55.300 0.007 0.000 1.007 233 M CB 0.637 33.248 32.600 0.018 0.000 1.510 233 M HN 0.070 nan 8.290 nan 0.000 0.537 234 L N 1.369 122.591 121.223 -0.001 0.000 2.043 234 L HA -0.157 4.183 4.340 0.000 0.000 0.212 234 L C -0.690 176.172 176.870 -0.012 0.000 1.075 234 L CA 1.585 56.422 54.840 -0.005 0.000 0.752 234 L CB -1.340 40.717 42.059 -0.004 0.000 0.891 234 L HN 0.204 nan 8.230 nan 0.000 0.432 235 P HA 0.046 nan 4.420 nan 0.000 0.257 235 P C 0.904 178.184 177.300 -0.034 0.000 1.325 235 P CA 0.466 63.553 63.100 -0.022 0.000 0.850 235 P CB 0.478 32.167 31.700 -0.019 0.000 1.324 236 V N -1.362 118.533 119.914 -0.032 0.000 2.948 236 V HA 0.042 4.162 4.120 0.000 0.000 0.234 236 V C 2.230 178.294 176.094 -0.049 0.000 1.205 236 V CA 0.351 62.622 62.300 -0.048 0.000 1.234 236 V CB -0.763 31.040 31.823 -0.033 0.000 1.020 236 V HN -0.026 nan 8.190 nan 0.000 0.491 237 L N 0.321 121.531 121.223 -0.021 0.000 1.970 237 L HA -0.165 4.175 4.340 0.000 0.000 0.212 237 L C 1.874 178.735 176.870 -0.015 0.000 1.071 237 L CA 1.939 56.775 54.840 -0.007 0.000 0.751 237 L CB -0.303 41.761 42.059 0.009 0.000 0.889 237 L HN 0.352 nan 8.230 nan 0.000 0.432 238 E N -0.861 119.329 120.200 -0.016 0.000 2.320 238 E HA 0.114 4.464 4.350 0.000 0.000 0.189 238 E C 0.788 177.370 176.600 -0.029 0.000 1.100 238 E CA 0.174 56.564 56.400 -0.017 0.000 1.009 238 E CB 0.318 30.011 29.700 -0.011 0.000 1.145 238 E HN 0.397 nan 8.360 nan 0.000 0.454 239 A N -0.332 122.460 122.820 -0.048 0.000 2.508 239 A HA 0.179 4.499 4.320 0.000 0.000 0.250 239 A C 1.396 178.909 177.584 -0.119 0.000 1.208 239 A CA -0.148 51.846 52.037 -0.071 0.000 0.960 239 A CB 0.681 19.637 19.000 -0.073 0.000 1.099 239 A HN 0.192 nan 8.150 nan 0.000 0.542 240 V N -0.886 118.962 119.914 -0.110 0.000 3.379 240 V HA 0.069 4.189 4.120 0.000 0.000 0.249 240 V C 2.659 178.733 176.094 -0.033 0.000 1.184 240 V CA 1.338 63.551 62.300 -0.145 0.000 1.106 240 V CB 0.349 32.096 31.823 -0.127 0.000 0.826 240 V HN 0.525 nan 8.190 nan 0.000 0.465 241 A N 0.011 122.823 122.820 -0.013 0.000 1.933 241 A HA -0.171 4.149 4.320 0.000 0.000 0.218 241 A C 1.545 179.136 177.584 0.012 0.000 1.175 241 A CA 1.151 53.195 52.037 0.011 0.000 0.628 241 A CB -0.282 18.720 19.000 0.005 0.000 0.814 241 A HN 0.470 nan 8.150 nan 0.000 0.444 242 K N 0.048 120.444 120.400 -0.006 0.000 2.412 242 K HA 0.328 4.648 4.320 0.000 0.000 0.281 242 K C 0.203 176.810 176.600 0.013 0.000 1.027 242 K CA 0.412 56.698 56.287 -0.002 0.000 0.989 242 K CB -0.040 32.450 32.500 -0.016 0.000 0.935 242 K HN 1.105 nan 8.250 nan 0.000 0.475 243 A N 3.026 125.868 122.820 0.037 0.000 2.303 243 A HA -0.138 4.182 4.320 0.000 0.000 0.286 243 A C 0.491 178.146 177.584 0.119 0.000 1.429 243 A CA 0.532 52.615 52.037 0.078 0.000 0.738 243 A CB -2.011 17.049 19.000 0.101 0.000 1.149 243 A HN 1.023 nan 8.150 nan 0.000 0.364 244 G N 1.002 109.853 108.800 0.085 0.000 2.239 244 G HA2 0.368 4.328 3.960 0.000 0.000 0.278 244 G HA3 0.368 4.328 3.960 0.000 0.000 0.278 244 G C 0.059 175.031 174.900 0.120 0.000 1.071 244 G CA 0.838 45.992 45.100 0.088 0.000 1.198 244 G HN 0.854 nan 8.290 nan 0.000 0.410 245 K N 3.197 123.709 120.400 0.187 0.000 2.502 245 K HA 0.421 4.741 4.320 0.000 0.000 0.257 245 K C -2.350 174.373 176.600 0.206 0.000 0.938 245 K CA -1.777 54.623 56.287 0.188 0.000 0.819 245 K CB 3.026 35.661 32.500 0.226 0.000 1.333 245 K HN 0.212 nan 8.250 nan 0.000 0.434 246 P HA 0.042 nan 4.420 nan 0.000 0.271 246 P C -1.198 176.216 177.300 0.189 0.000 1.238 246 P CA -0.395 62.783 63.100 0.129 0.000 0.794 246 P CB 0.557 32.304 31.700 0.079 0.000 0.959 247 L N 0.919 122.245 121.223 0.171 0.000 2.464 247 L HA 0.525 4.865 4.340 0.000 0.000 0.266 247 L C -1.617 175.343 176.870 0.150 0.000 0.965 247 L CA -0.976 53.978 54.840 0.189 0.000 0.833 247 L CB 1.824 43.987 42.059 0.175 0.000 1.296 247 L HN 0.153 nan 8.230 nan 0.000 0.405 248 L N 5.772 127.076 121.223 0.134 0.000 2.307 248 L HA 0.667 5.007 4.340 0.000 0.000 0.284 248 L C -1.199 175.722 176.870 0.086 0.000 1.023 248 L CA -0.221 54.677 54.840 0.098 0.000 0.810 248 L CB 1.425 43.537 42.059 0.087 0.000 1.231 248 L HN 0.455 nan 8.230 nan 0.000 0.423 249 I N 7.217 127.820 120.570 0.056 0.000 2.405 249 I HA 0.320 4.490 4.170 0.000 0.000 0.280 249 I C -0.372 175.763 176.117 0.031 0.000 1.027 249 I CA -0.229 61.098 61.300 0.045 0.000 1.161 249 I CB 0.743 38.771 38.000 0.047 0.000 1.300 249 I HN 0.527 nan 8.210 nan 0.000 0.463 250 I N 5.416 126.010 120.570 0.041 0.000 2.321 250 I HA 0.725 4.895 4.170 0.000 0.000 0.291 250 I C 0.341 176.464 176.117 0.010 0.000 0.998 250 I CA -0.195 61.124 61.300 0.030 0.000 1.227 250 I CB 1.520 39.537 38.000 0.027 0.000 1.368 250 I HN 0.666 nan 8.210 nan 0.000 0.466 251 A N 4.459 127.283 122.820 0.007 0.000 2.610 251 A HA 0.367 4.687 4.320 0.000 0.000 0.291 251 A C 0.603 178.191 177.584 0.007 0.000 1.086 251 A CA -0.580 51.459 52.037 0.004 0.000 0.677 251 A CB 1.242 20.250 19.000 0.013 0.000 1.278 251 A HN 0.771 nan 8.150 nan 0.000 0.414 252 E N 0.224 120.429 120.200 0.008 0.000 2.132 252 E HA -0.248 4.102 4.350 0.000 0.000 0.218 252 E C 0.183 176.797 176.600 0.023 0.000 1.058 252 E CA 2.376 58.786 56.400 0.017 0.000 0.882 252 E CB 0.075 29.787 29.700 0.020 0.000 0.774 252 E HN 0.636 nan 8.360 nan 0.000 0.467 253 D N -2.323 118.091 120.400 0.023 0.000 2.671 253 D HA 0.244 4.884 4.640 0.000 0.000 0.273 253 D C -1.760 174.558 176.300 0.030 0.000 1.264 253 D CA -0.424 53.592 54.000 0.026 0.000 0.788 253 D CB 2.071 42.887 40.800 0.027 0.000 1.324 253 D HN -0.035 nan 8.370 nan 0.000 0.424 254 V N 1.410 121.346 119.914 0.037 0.000 2.588 254 V HA 0.537 4.657 4.120 0.000 0.000 0.304 254 V C -0.356 175.772 176.094 0.058 0.000 1.042 254 V CA -0.641 61.688 62.300 0.049 0.000 0.877 254 V CB 1.870 33.729 31.823 0.060 0.000 0.996 254 V HN 0.453 nan 8.190 nan 0.000 0.425 255 E N 1.696 121.928 120.200 0.053 0.000 2.369 255 E HA 0.643 4.993 4.350 0.000 0.000 0.270 255 E C 0.852 177.481 176.600 0.048 0.000 0.909 255 E CA -0.088 56.342 56.400 0.050 0.000 0.775 255 E CB 2.310 32.032 29.700 0.037 0.000 1.270 255 E HN 0.907 nan 8.360 nan 0.000 0.445 256 G N 1.955 110.783 108.800 0.045 0.000 2.678 256 G HA2 -0.468 3.492 3.960 0.000 0.000 0.362 256 G HA3 -0.468 3.492 3.960 0.000 0.000 0.362 256 G C 1.149 176.067 174.900 0.031 0.000 1.169 256 G CA 1.042 46.163 45.100 0.035 0.000 0.933 256 G HN 0.668 nan 8.290 nan 0.000 0.587 257 E N 1.117 121.330 120.200 0.023 0.000 2.097 257 E HA -0.142 4.208 4.350 0.000 0.000 0.196 257 E C 3.026 179.640 176.600 0.023 0.000 1.000 257 E CA 2.026 58.435 56.400 0.017 0.000 0.804 257 E CB -0.563 29.145 29.700 0.012 0.000 0.740 257 E HN 0.652 nan 8.360 nan 0.000 0.454 258 A N 0.860 123.700 122.820 0.033 0.000 1.898 258 A HA -0.153 4.167 4.320 0.000 0.000 0.216 258 A C 2.203 179.826 177.584 0.066 0.000 1.181 258 A CA 1.256 53.320 52.037 0.044 0.000 0.620 258 A CB -0.564 18.464 19.000 0.046 0.000 0.819 258 A HN 0.304 nan 8.150 nan 0.000 0.442 259 L N -0.332 120.938 121.223 0.079 0.000 2.023 259 L HA 0.036 4.376 4.340 0.000 0.000 0.205 259 L C 2.691 179.614 176.870 0.088 0.000 1.073 259 L CA 2.164 57.078 54.840 0.123 0.000 0.745 259 L CB -0.719 41.419 42.059 0.131 0.000 0.900 259 L HN 0.309 nan 8.230 nan 0.000 0.435 260 A N -1.000 121.844 122.820 0.040 0.000 1.940 260 A HA -0.245 4.075 4.320 0.000 0.000 0.219 260 A C 2.306 179.867 177.584 -0.039 0.000 1.176 260 A CA 2.469 54.499 52.037 -0.011 0.000 0.631 260 A CB -1.410 17.579 19.000 -0.018 0.000 0.814 260 A HN 0.656 nan 8.150 nan 0.000 0.446 261 T N -1.297 113.248 114.554 -0.014 0.000 2.857 261 T HA -0.001 4.349 4.350 0.000 0.000 0.266 261 T C 1.799 176.481 174.700 -0.031 0.000 1.048 261 T CA 1.257 63.343 62.100 -0.024 0.000 1.139 261 T CB -0.536 68.329 68.868 -0.006 0.000 0.874 261 T HN 0.332 nan 8.240 nan 0.000 0.455 262 L N 0.706 121.929 121.223 0.001 0.000 2.056 262 L HA -0.003 4.337 4.340 0.000 0.000 0.207 262 L C 2.906 179.684 176.870 -0.154 0.000 1.078 262 L CA 0.645 55.486 54.840 0.001 0.000 0.749 262 L CB -0.823 41.326 42.059 0.150 0.000 0.901 262 L HN 0.132 nan 8.230 nan 0.000 0.433 263 V N 0.213 119.999 119.914 -0.214 0.000 2.295 263 V HA -0.235 3.885 4.120 0.000 0.000 0.246 263 V C 2.565 178.486 176.094 -0.287 0.000 1.049 263 V CA 1.920 63.992 62.300 -0.380 0.000 1.024 263 V CB -0.271 31.396 31.823 -0.260 0.000 0.648 263 V HN 0.428 nan 8.190 nan 0.000 0.447 264 V N -1.059 118.730 119.914 -0.207 0.000 2.358 264 V HA -0.195 3.925 4.120 0.000 0.000 0.246 264 V C 2.126 178.142 176.094 -0.130 0.000 1.047 264 V CA 2.371 64.567 62.300 -0.173 0.000 1.035 264 V CB -1.249 30.491 31.823 -0.138 0.000 0.658 264 V HN 0.472 nan 8.190 nan 0.000 0.452 265 N N 1.600 120.236 118.700 -0.107 0.000 2.061 265 N HA -0.175 4.565 4.740 0.000 0.000 0.193 265 N C 2.080 177.543 175.510 -0.079 0.000 1.030 265 N CA 2.790 55.796 53.050 -0.074 0.000 0.856 265 N CB -0.743 37.715 38.487 -0.048 0.000 1.023 265 N HN 0.849 nan 8.380 nan 0.000 0.424 266 T N -1.784 112.700 114.554 -0.116 0.000 2.737 266 T HA -0.085 4.265 4.350 0.000 0.000 0.265 266 T C 1.865 176.510 174.700 -0.092 0.000 1.038 266 T CA 0.858 62.895 62.100 -0.105 0.000 1.144 266 T CB -0.250 68.520 68.868 -0.164 0.000 0.866 266 T HN 0.049 nan 8.240 nan 0.000 0.434 267 M N 0.880 120.413 119.600 -0.112 0.000 2.200 267 M HA 0.095 4.575 4.480 0.000 0.000 0.265 267 M C 2.468 178.732 176.300 -0.059 0.000 1.066 267 M CA 1.152 56.408 55.300 -0.073 0.000 1.127 267 M CB -0.648 31.917 32.600 -0.058 0.000 1.379 267 M HN 0.256 nan 8.290 nan 0.000 0.420 268 R N -0.821 119.639 120.500 -0.067 0.000 2.096 268 R HA -0.124 4.216 4.340 0.000 0.000 0.235 268 R C 1.576 177.852 176.300 -0.040 0.000 1.127 268 R CA 1.515 57.583 56.100 -0.052 0.000 0.968 268 R CB -0.045 30.222 30.300 -0.054 0.000 0.861 268 R HN 0.679 nan 8.270 nan 0.000 0.440 269 G N -0.465 108.311 108.800 -0.039 0.000 3.345 269 G HA2 -0.126 3.834 3.960 0.000 0.000 0.199 269 G HA3 -0.126 3.834 3.960 0.000 0.000 0.199 269 G C 0.121 175.009 174.900 -0.019 0.000 1.057 269 G CA -0.510 44.574 45.100 -0.027 0.000 0.865 269 G HN 0.109 nan 8.290 nan 0.000 0.449 270 I N 2.949 123.507 120.570 -0.021 0.000 2.460 270 I HA 0.403 4.573 4.170 0.000 0.000 0.297 270 I C 0.557 176.672 176.117 -0.004 0.000 1.139 270 I CA -0.207 61.087 61.300 -0.011 0.000 1.340 270 I CB 0.219 38.211 38.000 -0.013 0.000 1.444 270 I HN 0.120 nan 8.210 nan 0.000 0.557 271 V N 4.629 124.548 119.914 0.008 0.000 3.480 271 V HA -0.231 3.889 4.120 0.000 0.000 0.494 271 V C 0.336 176.448 176.094 0.031 0.000 0.682 271 V CA 0.222 62.538 62.300 0.027 0.000 2.039 271 V CB -0.940 30.903 31.823 0.033 0.000 2.474 271 V HN 0.782 nan 8.190 nan 0.000 0.505 272 K N 3.879 124.307 120.400 0.046 0.000 2.349 272 K HA 0.595 4.915 4.320 0.000 0.000 0.288 272 K C -0.233 176.433 176.600 0.109 0.000 1.058 272 K CA -0.280 56.043 56.287 0.060 0.000 0.953 272 K CB 1.255 33.790 32.500 0.058 0.000 0.997 272 K HN 0.513 nan 8.250 nan 0.000 0.477 273 V N 1.430 121.435 119.914 0.152 0.000 3.001 273 V HA 0.762 4.883 4.120 0.000 0.000 0.314 273 V C -0.739 175.625 176.094 0.451 0.000 1.099 273 V CA -1.149 61.298 62.300 0.246 0.000 0.989 273 V CB 1.964 33.930 31.823 0.238 0.000 1.040 273 V HN 0.825 nan 8.190 nan 0.000 0.434 274 A N 1.740 124.753 122.820 0.322 0.000 2.393 274 A HA 0.974 5.294 4.320 0.000 0.000 0.306 274 A C -0.533 176.964 177.584 -0.144 0.000 1.050 274 A CA -0.294 51.809 52.037 0.109 0.000 0.724 274 A CB 1.753 20.795 19.000 0.070 0.000 1.248 274 A HN 1.623 nan 8.150 nan 0.000 0.424 275 A N 1.736 124.162 122.820 -0.657 0.000 2.335 275 A HA 0.730 5.050 4.320 0.000 0.000 0.304 275 A C -0.913 176.490 177.584 -0.301 0.000 1.118 275 A CA -0.445 51.373 52.037 -0.365 0.000 0.757 275 A CB 1.064 19.917 19.000 -0.246 0.000 1.188 275 A HN 1.388 nan 8.150 nan 0.000 0.460 276 V N 2.120 121.972 119.914 -0.102 0.000 2.876 276 V HA 0.406 4.526 4.120 0.000 0.000 0.312 276 V C -0.325 175.786 176.094 0.029 0.000 1.085 276 V CA -1.139 61.147 62.300 -0.023 0.000 0.945 276 V CB 2.215 34.068 31.823 0.051 0.000 1.017 276 V HN 0.943 nan 8.190 nan 0.000 0.428 277 K N 2.279 122.705 120.400 0.044 0.000 2.326 277 K HA 0.668 4.988 4.320 0.000 0.000 0.275 277 K C 0.204 176.837 176.600 0.055 0.000 1.018 277 K CA -0.093 56.222 56.287 0.046 0.000 0.962 277 K CB 0.683 33.210 32.500 0.045 0.000 0.953 277 K HN 0.852 nan 8.250 nan 0.000 0.475 278 A N 4.115 126.939 122.820 0.006 0.000 2.466 278 A HA 0.219 4.539 4.320 0.000 0.000 0.238 278 A C -1.931 175.608 177.584 -0.075 0.000 1.074 278 A CA -1.031 50.965 52.037 -0.068 0.000 0.774 278 A CB -0.447 18.516 19.000 -0.061 0.000 1.015 278 A HN 0.571 nan 8.150 nan 0.000 0.498 279 P HA 0.441 nan 4.420 nan 0.000 0.276 279 P C 0.787 178.044 177.300 -0.071 0.000 1.244 279 P CA 1.160 64.168 63.100 -0.154 0.000 0.801 279 P CB 0.694 32.160 31.700 -0.390 0.000 1.006 280 G N 1.133 109.928 108.800 -0.009 0.000 2.575 280 G HA2 -0.103 3.857 3.960 0.000 0.000 0.267 280 G HA3 -0.103 3.857 3.960 0.000 0.000 0.267 280 G C -0.718 174.240 174.900 0.097 0.000 1.264 280 G CA 0.398 45.465 45.100 -0.054 0.000 0.935 280 G HN 0.802 nan 8.290 nan 0.000 0.568 281 F N -3.480 116.470 119.950 -0.001 0.000 2.725 281 F HA 0.643 5.170 4.527 0.000 0.000 0.309 281 F C 0.942 176.745 175.800 0.005 0.000 1.132 281 F CA 0.280 58.281 58.000 0.001 0.000 0.957 281 F CB 0.842 39.848 39.000 0.009 0.000 1.286 281 F HN 2.402 nan 8.300 nan 0.000 0.440 282 G N 1.604 110.543 108.800 0.233 0.000 2.557 282 G HA2 -0.361 3.599 3.960 0.000 0.000 0.292 282 G HA3 -0.361 3.599 3.960 0.000 0.000 0.292 282 G C 0.431 175.359 174.900 0.047 0.000 1.162 282 G CA 0.906 46.099 45.100 0.155 0.000 0.964 282 G HN 0.989 nan 8.290 nan 0.000 0.541 283 D N 1.083 121.494 120.400 0.018 0.000 2.183 283 D HA 0.037 4.677 4.640 0.000 0.000 0.205 283 D C 2.569 178.848 176.300 -0.034 0.000 0.962 283 D CA 1.415 55.413 54.000 -0.003 0.000 0.849 283 D CB -0.078 40.725 40.800 0.005 0.000 0.978 283 D HN 0.602 nan 8.370 nan 0.000 0.488 284 R N -0.063 120.392 120.500 -0.075 0.000 2.359 284 R HA 0.287 4.627 4.340 0.000 0.000 0.231 284 R C 1.960 178.192 176.300 -0.113 0.000 0.913 284 R CA -0.229 55.814 56.100 -0.094 0.000 1.075 284 R CB 0.177 30.410 30.300 -0.111 0.000 1.087 284 R HN -0.003 nan 8.270 nan 0.000 0.515 285 R N 2.457 122.898 120.500 -0.099 0.000 2.073 285 R HA -0.046 4.294 4.340 0.000 0.000 0.229 285 R C 1.126 177.383 176.300 -0.072 0.000 1.120 285 R CA 1.345 57.394 56.100 -0.085 0.000 0.967 285 R CB 0.048 30.326 30.300 -0.037 0.000 0.862 285 R HN 0.096 nan 8.270 nan 0.000 0.436 286 K N 0.314 120.684 120.400 -0.050 0.000 2.152 286 K HA -0.107 4.213 4.320 0.000 0.000 0.206 286 K C 2.046 178.617 176.600 -0.049 0.000 1.048 286 K CA 1.601 57.864 56.287 -0.041 0.000 0.933 286 K CB -0.116 32.369 32.500 -0.026 0.000 0.721 286 K HN 0.287 nan 8.250 nan 0.000 0.447 287 A N 0.871 123.657 122.820 -0.056 0.000 1.930 287 A HA -0.038 4.282 4.320 0.000 0.000 0.215 287 A C 2.051 179.592 177.584 -0.072 0.000 1.176 287 A CA 0.937 52.940 52.037 -0.057 0.000 0.632 287 A CB -0.289 18.677 19.000 -0.056 0.000 0.819 287 A HN 0.141 nan 8.150 nan 0.000 0.445 288 M N -0.800 118.745 119.600 -0.093 0.000 2.358 288 M HA -0.060 4.420 4.480 0.000 0.000 0.264 288 M C 2.010 178.230 176.300 -0.134 0.000 1.064 288 M CA 1.070 56.299 55.300 -0.119 0.000 1.093 288 M CB -0.345 32.168 32.600 -0.146 0.000 1.401 288 M HN 0.438 nan 8.290 nan 0.000 0.440 289 L N -0.507 120.649 121.223 -0.112 0.000 2.084 289 L HA -0.185 4.155 4.340 0.000 0.000 0.202 289 L C 2.539 179.367 176.870 -0.070 0.000 1.074 289 L CA 1.091 55.869 54.840 -0.103 0.000 0.757 289 L CB -0.333 41.678 42.059 -0.080 0.000 0.918 289 L HN 0.198 nan 8.230 nan 0.000 0.444 290 Q N 0.052 119.821 119.800 -0.052 0.000 2.234 290 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 290 Q C 1.566 177.545 176.000 -0.036 0.000 0.980 290 Q CA 1.814 57.596 55.803 -0.036 0.000 0.869 290 Q CB -0.220 28.500 28.738 -0.029 0.000 0.912 290 Q HN 0.363 nan 8.270 nan 0.000 0.436 291 D N -0.658 119.712 120.400 -0.049 0.000 2.117 291 D HA -0.112 4.528 4.640 0.000 0.000 0.197 291 D C 1.550 177.826 176.300 -0.040 0.000 0.987 291 D CA 1.226 55.198 54.000 -0.047 0.000 0.829 291 D CB -0.044 40.720 40.800 -0.061 0.000 0.961 291 D HN 0.433 nan 8.370 nan 0.000 0.460 292 I N 0.176 120.712 120.570 -0.057 0.000 2.353 292 I HA -0.160 4.010 4.170 0.000 0.000 0.248 292 I C 2.442 178.552 176.117 -0.012 0.000 1.119 292 I CA 0.773 62.050 61.300 -0.037 0.000 1.417 292 I CB -0.284 37.672 38.000 -0.074 0.000 1.078 292 I HN -0.022 nan 8.210 nan 0.000 0.421 293 A N 0.751 123.561 122.820 -0.018 0.000 1.917 293 A HA -0.234 4.086 4.320 0.000 0.000 0.219 293 A C 2.382 179.967 177.584 0.003 0.000 1.182 293 A CA 2.644 54.679 52.037 -0.004 0.000 0.633 293 A CB -1.130 17.865 19.000 -0.008 0.000 0.819 293 A HN 0.399 nan 8.150 nan 0.000 0.448 294 T N 0.162 114.713 114.554 -0.004 0.000 2.821 294 T HA -0.054 4.296 4.350 0.000 0.000 0.267 294 T C 1.802 176.504 174.700 0.004 0.000 1.046 294 T CA 1.053 63.153 62.100 -0.001 0.000 1.139 294 T CB -0.255 68.610 68.868 -0.006 0.000 0.871 294 T HN 0.305 nan 8.240 nan 0.000 0.454 295 L N 2.074 123.300 121.223 0.005 0.000 2.131 295 L HA -0.074 4.266 4.340 0.000 0.000 0.210 295 L C 2.190 179.070 176.870 0.016 0.000 1.092 295 L CA 2.080 56.927 54.840 0.012 0.000 0.759 295 L CB -1.050 41.020 42.059 0.018 0.000 0.903 295 L HN 0.463 nan 8.230 nan 0.000 0.435 296 T N -4.815 109.751 114.554 0.020 0.000 3.023 296 T HA 0.250 4.600 4.350 0.000 0.000 0.253 296 T C 1.228 175.946 174.700 0.029 0.000 1.038 296 T CA 0.383 62.499 62.100 0.027 0.000 0.962 296 T CB 0.187 69.077 68.868 0.037 0.000 1.018 296 T HN 0.444 nan 8.240 nan 0.000 0.521 297 G N 0.665 109.479 108.800 0.024 0.000 2.295 297 G HA2 0.117 4.077 3.960 0.000 0.000 0.287 297 G HA3 0.117 4.077 3.960 0.000 0.000 0.287 297 G C 0.312 175.234 174.900 0.037 0.000 1.055 297 G CA -0.037 45.079 45.100 0.026 0.000 0.922 297 G HN 1.070 nan 8.290 nan 0.000 0.503 298 G N -1.749 107.072 108.800 0.035 0.000 3.211 298 G HA2 0.906 4.866 3.960 0.000 0.000 0.262 298 G HA3 0.906 4.866 3.960 0.000 0.000 0.262 298 G C -0.473 174.441 174.900 0.023 0.000 1.352 298 G CA 0.279 45.402 45.100 0.038 0.000 1.004 298 G HN 0.794 nan 8.290 nan 0.000 0.559 299 T N -0.494 114.072 114.554 0.020 0.000 2.887 299 T HA 0.544 4.894 4.350 0.000 0.000 0.288 299 T C -0.613 174.092 174.700 0.008 0.000 1.021 299 T CA -0.421 61.685 62.100 0.010 0.000 1.000 299 T CB 2.024 70.897 68.868 0.008 0.000 1.034 299 T HN 0.357 nan 8.240 nan 0.000 0.467 300 V N 2.968 122.883 119.914 0.001 0.000 2.383 300 V HA 0.330 4.450 4.120 0.000 0.000 0.275 300 V C 0.194 176.287 176.094 -0.001 0.000 1.036 300 V CA -0.726 61.573 62.300 -0.002 0.000 0.889 300 V CB 0.578 32.395 31.823 -0.010 0.000 0.985 300 V HN 0.754 nan 8.190 nan 0.000 0.459 301 I N 5.355 125.926 120.570 0.000 0.000 2.436 301 I HA 0.201 4.371 4.170 0.000 0.000 0.289 301 I C 0.533 176.650 176.117 -0.000 0.000 1.083 301 I CA 0.642 61.943 61.300 0.001 0.000 1.372 301 I CB 0.716 38.718 38.000 0.002 0.000 1.408 301 I HN 0.734 nan 8.210 nan 0.000 0.516 302 S N 3.631 119.330 115.700 -0.001 0.000 2.519 302 S HA 0.291 4.761 4.470 0.000 0.000 0.309 302 S C 0.618 175.218 174.600 0.000 0.000 1.100 302 S CA -0.909 57.290 58.200 -0.001 0.000 1.059 302 S CB 1.568 64.766 63.200 -0.003 0.000 1.008 302 S HN 0.746 nan 8.310 nan 0.000 0.478 303 E N 2.189 122.390 120.200 0.002 0.000 2.204 303 E HA -0.197 4.153 4.350 0.000 0.000 0.195 303 E C 1.058 177.660 176.600 0.002 0.000 0.990 303 E CA 1.093 57.495 56.400 0.003 0.000 0.821 303 E CB -0.243 29.460 29.700 0.004 0.000 0.750 303 E HN 0.830 nan 8.360 nan 0.000 0.477 304 E N 0.954 121.155 120.200 0.002 0.000 2.046 304 E HA -0.094 4.256 4.350 0.000 0.000 0.190 304 E C 2.189 178.789 176.600 0.001 0.000 0.982 304 E CA 1.177 57.578 56.400 0.001 0.000 0.800 304 E CB -0.070 29.630 29.700 0.001 0.000 0.756 304 E HN 0.389 nan 8.360 nan 0.000 0.449 305 I N -0.559 120.010 120.570 -0.000 0.000 2.406 305 I HA -0.007 4.163 4.170 0.000 0.000 0.249 305 I C 1.361 177.478 176.117 -0.000 0.000 1.122 305 I CA 0.926 62.226 61.300 -0.001 0.000 1.431 305 I CB 0.119 38.118 38.000 -0.002 0.000 1.087 305 I HN 0.239 nan 8.210 nan 0.000 0.424 306 G N 1.065 109.865 108.800 0.000 0.000 2.192 306 G HA2 -0.085 3.875 3.960 0.000 0.000 0.152 306 G HA3 -0.085 3.875 3.960 0.000 0.000 0.152 306 G C -0.116 174.784 174.900 -0.000 0.000 1.057 306 G CA -0.697 44.403 45.100 0.000 0.000 0.748 306 G HN 0.071 nan 8.290 nan 0.000 0.488 307 M N 1.705 121.305 119.600 -0.000 0.000 2.129 307 M HA 0.371 4.851 4.480 0.000 0.000 0.348 307 M C -0.310 175.990 176.300 0.000 0.000 1.116 307 M CA -0.471 54.829 55.300 -0.000 0.000 1.022 307 M CB 1.142 33.741 32.600 -0.001 0.000 1.599 307 M HN 0.057 nan 8.290 nan 0.000 0.449 308 E N 3.736 123.936 120.200 -0.000 0.000 2.200 308 E HA 0.113 4.463 4.350 0.000 0.000 0.283 308 E C 0.572 177.172 176.600 -0.000 0.000 1.015 308 E CA -0.193 56.208 56.400 0.000 0.000 0.819 308 E CB 2.037 31.736 29.700 -0.000 0.000 1.081 308 E HN 0.773 nan 8.360 nan 0.000 0.397 309 L N 2.869 124.093 121.223 0.001 0.000 2.127 309 L HA -0.232 4.108 4.340 0.000 0.000 0.211 309 L C 1.703 178.572 176.870 -0.002 0.000 1.089 309 L CA 1.520 56.361 54.840 0.001 0.000 0.757 309 L CB 0.073 42.135 42.059 0.005 0.000 0.899 309 L HN 0.566 nan 8.230 nan 0.000 0.434 310 E N -0.310 119.889 120.200 -0.002 0.000 2.331 310 E HA -0.153 4.197 4.350 0.000 0.000 0.199 310 E C 0.196 176.791 176.600 -0.007 0.000 1.008 310 E CA 0.733 57.131 56.400 -0.004 0.000 0.843 310 E CB 0.097 29.795 29.700 -0.002 0.000 0.761 310 E HN 0.319 nan 8.360 nan 0.000 0.507 311 K N 0.545 120.941 120.400 -0.007 0.000 2.478 311 K HA 0.561 4.881 4.320 0.000 0.000 0.236 311 K C -1.312 175.282 176.600 -0.011 0.000 1.021 311 K CA -0.296 55.986 56.287 -0.009 0.000 1.010 311 K CB 1.766 34.261 32.500 -0.007 0.000 1.331 311 K HN -0.058 nan 8.250 nan 0.000 0.470 312 A N 1.713 124.523 122.820 -0.016 0.000 2.512 312 A HA 0.418 4.738 4.320 0.000 0.000 0.294 312 A C -0.135 177.429 177.584 -0.034 0.000 1.054 312 A CA -0.715 51.310 52.037 -0.020 0.000 0.756 312 A CB 0.974 19.964 19.000 -0.016 0.000 1.293 312 A HN 0.542 nan 8.150 nan 0.000 0.395 313 T N -0.044 114.489 114.554 -0.034 0.000 2.893 313 T HA 0.537 4.887 4.350 0.000 0.000 0.281 313 T C 1.701 176.358 174.700 -0.071 0.000 1.027 313 T CA -0.075 61.994 62.100 -0.052 0.000 0.953 313 T CB -0.117 68.728 68.868 -0.037 0.000 1.434 313 T HN 1.442 nan 8.240 nan 0.000 0.597 314 L N -0.953 120.214 121.223 -0.092 0.000 2.013 314 L HA -0.046 4.294 4.340 0.000 0.000 0.212 314 L C 2.671 179.533 176.870 -0.013 0.000 1.073 314 L CA 1.978 56.754 54.840 -0.107 0.000 0.753 314 L CB -1.036 40.974 42.059 -0.081 0.000 0.890 314 L HN 0.802 nan 8.230 nan 0.000 0.432 315 E N 0.391 120.593 120.200 0.003 0.000 2.077 315 E HA -0.250 4.100 4.350 0.000 0.000 0.193 315 E C 1.519 178.131 176.600 0.021 0.000 0.989 315 E CA 1.578 57.992 56.400 0.023 0.000 0.800 315 E CB -0.087 29.622 29.700 0.015 0.000 0.746 315 E HN 0.605 nan 8.360 nan 0.000 0.452 316 D N 0.129 120.532 120.400 0.005 0.000 2.392 316 D HA 0.011 4.651 4.640 0.000 0.000 0.228 316 D C 0.131 176.438 176.300 0.013 0.000 1.003 316 D CA 0.433 54.436 54.000 0.005 0.000 0.917 316 D CB 0.062 40.859 40.800 -0.004 0.000 0.890 316 D HN 0.084 nan 8.370 nan 0.000 0.532 317 L N -0.802 120.434 121.223 0.022 0.000 2.331 317 L HA 0.603 4.943 4.340 0.000 0.000 0.268 317 L C 0.842 177.776 176.870 0.106 0.000 1.015 317 L CA -0.613 54.259 54.840 0.054 0.000 0.807 317 L CB 1.918 43.995 42.059 0.030 0.000 1.293 317 L HN -0.135 nan 8.230 nan 0.000 0.451 318 G N -0.143 108.739 108.800 0.136 0.000 2.420 318 G HA2 0.630 4.590 3.960 0.000 0.000 0.331 318 G HA3 0.630 4.590 3.960 0.000 0.000 0.331 318 G C -1.456 173.543 174.900 0.164 0.000 1.168 318 G CA -0.362 44.815 45.100 0.127 0.000 0.936 318 G HN 0.459 nan 8.290 nan 0.000 0.479 319 Q N -0.081 119.774 119.800 0.091 0.000 2.333 319 Q HA 0.604 4.944 4.340 0.000 0.000 0.268 319 Q C -0.239 175.739 176.000 -0.036 0.000 1.007 319 Q CA -0.611 55.184 55.803 -0.013 0.000 0.810 319 Q CB 2.302 31.003 28.738 -0.061 0.000 1.264 319 Q HN 0.702 nan 8.270 nan 0.000 0.452 320 A N 2.058 124.842 122.820 -0.060 0.000 2.309 320 A HA 0.519 4.839 4.320 0.000 0.000 0.317 320 A C -0.055 177.481 177.584 -0.080 0.000 1.134 320 A CA -0.592 51.419 52.037 -0.044 0.000 0.866 320 A CB 1.036 20.029 19.000 -0.011 0.000 1.329 320 A HN 0.736 nan 8.150 nan 0.000 0.477 321 K N -0.594 119.773 120.400 -0.055 0.000 2.414 321 K HA 0.297 4.617 4.320 0.000 0.000 0.204 321 K C -0.233 176.340 176.600 -0.045 0.000 1.026 321 K CA 0.210 56.461 56.287 -0.061 0.000 1.108 321 K CB 0.483 32.954 32.500 -0.049 0.000 0.855 321 K HN 0.593 nan 8.250 nan 0.000 0.517 322 R N 0.204 120.683 120.500 -0.035 0.000 4.498 322 R HA 0.042 4.382 4.340 0.000 0.000 0.244 322 R C -2.106 174.186 176.300 -0.013 0.000 0.975 322 R CA -0.449 55.637 56.100 -0.023 0.000 1.233 322 R CB 0.910 31.199 30.300 -0.019 0.000 1.221 322 R HN -0.012 nan 8.270 nan 0.000 0.619 323 V N 0.536 120.447 119.914 -0.006 0.000 2.760 323 V HA 0.842 4.962 4.120 0.000 0.000 0.309 323 V C -0.907 175.184 176.094 -0.005 0.000 1.077 323 V CA -0.770 61.527 62.300 -0.004 0.000 0.910 323 V CB 2.063 33.892 31.823 0.010 0.000 1.008 323 V HN 0.381 nan 8.190 nan 0.000 0.424 324 V N 5.477 125.378 119.914 -0.021 0.000 2.555 324 V HA 0.640 4.760 4.120 0.000 0.000 0.302 324 V C -0.359 175.716 176.094 -0.033 0.000 1.038 324 V CA -0.365 61.926 62.300 -0.015 0.000 0.887 324 V CB 1.700 33.513 31.823 -0.017 0.000 0.991 324 V HN 0.858 nan 8.190 nan 0.000 0.434 325 I N 4.602 125.176 120.570 0.006 0.000 2.500 325 I HA 0.420 4.590 4.170 0.000 0.000 0.286 325 I C 0.077 176.246 176.117 0.088 0.000 1.063 325 I CA -0.206 61.100 61.300 0.011 0.000 1.062 325 I CB 1.691 39.714 38.000 0.038 0.000 1.223 325 I HN 0.554 nan 8.210 nan 0.000 0.435 326 N N 4.119 122.837 118.700 0.031 0.000 2.593 326 N HA 0.292 5.032 4.740 0.000 0.000 0.304 326 N C 1.016 176.469 175.510 -0.096 0.000 1.296 326 N CA -0.540 52.548 53.050 0.063 0.000 0.950 326 N CB 1.007 39.499 38.487 0.008 0.000 1.127 326 N HN 0.508 nan 8.380 nan 0.000 0.587 327 K N 0.246 120.527 120.400 -0.199 0.000 2.063 327 K HA -0.183 4.137 4.320 0.000 0.000 0.208 327 K C 0.237 176.568 176.600 -0.448 0.000 1.048 327 K CA 2.301 58.221 56.287 -0.611 0.000 0.928 327 K CB 0.012 32.361 32.500 -0.253 0.000 0.713 327 K HN 0.551 nan 8.250 nan 0.000 0.442 328 D N -2.332 117.933 120.400 -0.224 0.000 2.514 328 D HA 0.036 4.676 4.640 0.000 0.000 0.225 328 D C -0.527 175.699 176.300 -0.122 0.000 1.159 328 D CA -0.222 53.690 54.000 -0.147 0.000 0.823 328 D CB 0.733 41.482 40.800 -0.085 0.000 1.097 328 D HN -0.136 nan 8.370 nan 0.000 0.519 329 T N 0.252 114.724 114.554 -0.137 0.000 2.792 329 T HA 0.612 4.962 4.350 0.000 0.000 0.280 329 T C -0.590 173.968 174.700 -0.237 0.000 0.990 329 T CA -0.518 61.481 62.100 -0.168 0.000 0.960 329 T CB 1.856 70.656 68.868 -0.113 0.000 0.939 329 T HN -0.122 nan 8.240 nan 0.000 0.439 330 T N 2.390 116.675 114.554 -0.448 0.000 2.812 330 T HA 0.623 4.973 4.350 0.000 0.000 0.282 330 T C -0.217 174.094 174.700 -0.649 0.000 0.990 330 T CA -0.642 61.127 62.100 -0.552 0.000 0.960 330 T CB 1.491 69.934 68.868 -0.709 0.000 0.948 330 T HN 0.661 nan 8.240 nan 0.000 0.438 331 T N 3.643 118.002 114.554 -0.325 0.000 2.890 331 T HA 0.585 4.935 4.350 0.000 0.000 0.295 331 T C -0.461 174.184 174.700 -0.091 0.000 0.993 331 T CA -0.686 61.292 62.100 -0.204 0.000 0.979 331 T CB 0.049 68.837 68.868 -0.133 0.000 0.967 331 T HN 0.487 nan 8.240 nan 0.000 0.441 332 I N 5.822 126.374 120.570 -0.029 0.000 2.416 332 I HA 0.403 4.573 4.170 0.000 0.000 0.288 332 I C -0.084 176.036 176.117 0.004 0.000 1.051 332 I CA -0.596 60.714 61.300 0.017 0.000 1.375 332 I CB 1.005 39.048 38.000 0.073 0.000 1.407 332 I HN 0.571 nan 8.210 nan 0.000 0.516 333 I N 5.433 126.001 120.570 -0.004 0.000 2.406 333 I HA 0.217 4.387 4.170 0.000 0.000 0.290 333 I C -0.301 175.811 176.117 -0.008 0.000 0.999 333 I CA -0.581 60.714 61.300 -0.008 0.000 1.124 333 I CB 1.468 39.460 38.000 -0.014 0.000 1.289 333 I HN 0.575 nan 8.210 nan 0.000 0.441 334 D N 4.805 125.201 120.400 -0.006 0.000 3.142 334 D HA -0.140 4.500 4.640 0.000 0.000 0.221 334 D C 0.078 176.372 176.300 -0.010 0.000 1.193 334 D CA 0.951 54.946 54.000 -0.008 0.000 0.900 334 D CB -0.174 40.618 40.800 -0.013 0.000 0.886 334 D HN 0.830 nan 8.370 nan 0.000 0.399 335 G N 1.439 110.238 108.800 -0.002 0.000 2.338 335 G HA2 0.503 4.463 3.960 0.000 0.000 0.298 335 G HA3 0.503 4.463 3.960 0.000 0.000 0.298 335 G C 0.328 175.227 174.900 -0.002 0.000 1.140 335 G CA -0.582 44.517 45.100 -0.001 0.000 0.860 335 G HN 0.411 nan 8.290 nan 0.000 0.470 336 V N 1.453 121.362 119.914 -0.008 0.000 2.617 336 V HA 0.474 4.594 4.120 0.000 0.000 0.304 336 V C 1.041 177.138 176.094 0.006 0.000 1.040 336 V CA 0.984 63.282 62.300 -0.003 0.000 1.149 336 V CB 0.242 32.062 31.823 -0.005 0.000 0.914 336 V HN 1.196 nan 8.190 nan 0.000 0.487 337 G N 3.851 112.654 108.800 0.005 0.000 2.405 337 G HA2 0.411 4.371 3.960 0.000 0.000 0.312 337 G HA3 0.411 4.371 3.960 0.000 0.000 0.312 337 G C -1.120 173.783 174.900 0.005 0.000 1.579 337 G CA -0.821 44.283 45.100 0.007 0.000 0.933 337 G HN 0.507 nan 8.290 nan 0.000 0.628 338 E N 1.378 121.581 120.200 0.005 0.000 2.390 338 E HA 0.178 4.528 4.350 0.000 0.000 0.261 338 E C 0.522 177.123 176.600 0.002 0.000 1.076 338 E CA -0.275 56.127 56.400 0.003 0.000 0.905 338 E CB 1.899 31.602 29.700 0.004 0.000 0.984 338 E HN 0.703 nan 8.360 nan 0.000 0.427 339 E N 0.410 120.610 120.200 0.001 0.000 2.489 339 E HA 0.038 4.388 4.350 0.000 0.000 0.193 339 E C 1.340 177.940 176.600 -0.001 0.000 1.057 339 E CA 0.336 56.736 56.400 -0.000 0.000 0.866 339 E CB 0.234 29.933 29.700 -0.001 0.000 0.916 339 E HN 0.554 nan 8.360 nan 0.000 0.500 340 A N 0.881 123.701 122.820 -0.000 0.000 2.014 340 A HA 0.040 4.360 4.320 0.000 0.000 0.218 340 A C 2.197 179.781 177.584 -0.001 0.000 1.163 340 A CA 1.345 53.382 52.037 -0.001 0.000 0.652 340 A CB -0.104 18.896 19.000 0.000 0.000 0.808 340 A HN 0.272 nan 8.150 nan 0.000 0.449 341 A N -1.057 121.763 122.820 -0.000 0.000 2.147 341 A HA 0.356 4.676 4.320 0.000 0.000 0.211 341 A C 1.882 179.464 177.584 -0.003 0.000 1.160 341 A CA 0.476 52.512 52.037 -0.001 0.000 0.781 341 A CB -0.245 18.755 19.000 0.000 0.000 0.842 341 A HN 0.422 nan 8.150 nan 0.000 0.475 342 I N -0.956 119.613 120.570 -0.002 0.000 2.339 342 I HA -0.183 3.987 4.170 0.000 0.000 0.245 342 I C 2.639 178.753 176.117 -0.005 0.000 1.096 342 I CA 1.375 62.673 61.300 -0.004 0.000 1.408 342 I CB -0.078 37.921 38.000 -0.002 0.000 1.092 342 I HN 0.481 nan 8.210 nan 0.000 0.423 343 Q N 1.260 121.057 119.800 -0.004 0.000 2.112 343 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 343 Q C 1.833 177.830 176.000 -0.006 0.000 0.987 343 Q CA 2.175 57.975 55.803 -0.005 0.000 0.858 343 Q CB -0.477 28.259 28.738 -0.004 0.000 0.905 343 Q HN 0.468 nan 8.270 nan 0.000 0.420 344 G N -1.063 107.734 108.800 -0.005 0.000 3.061 344 G HA2 -0.065 3.895 3.960 0.000 0.000 0.208 344 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 344 G C 1.206 176.101 174.900 -0.008 0.000 1.175 344 G CA 0.313 45.409 45.100 -0.006 0.000 0.812 344 G HN 0.212 nan 8.290 nan 0.000 0.523 345 R N -1.364 119.130 120.500 -0.009 0.000 2.428 345 R HA 0.227 4.567 4.340 0.000 0.000 0.193 345 R C 2.240 178.531 176.300 -0.014 0.000 0.852 345 R CA 0.342 56.434 56.100 -0.012 0.000 1.055 345 R CB -0.311 29.982 30.300 -0.012 0.000 1.343 345 R HN 0.037 nan 8.270 nan 0.000 0.655 346 V N 1.143 121.050 119.914 -0.012 0.000 2.343 346 V HA -0.152 3.968 4.120 0.000 0.000 0.247 346 V C 2.172 178.258 176.094 -0.013 0.000 1.051 346 V CA 2.201 64.493 62.300 -0.013 0.000 1.036 346 V CB -0.596 31.221 31.823 -0.010 0.000 0.654 346 V HN 0.467 nan 8.190 nan 0.000 0.451 347 A N -1.302 121.512 122.820 -0.011 0.000 2.016 347 A HA -0.177 4.143 4.320 0.000 0.000 0.217 347 A C 2.226 179.803 177.584 -0.012 0.000 1.162 347 A CA 1.381 53.412 52.037 -0.011 0.000 0.662 347 A CB -0.391 18.604 19.000 -0.009 0.000 0.812 347 A HN 0.560 nan 8.150 nan 0.000 0.450 348 Q N -0.106 119.687 119.800 -0.013 0.000 2.079 348 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 348 Q C 1.867 177.857 176.000 -0.017 0.000 0.974 348 Q CA 1.643 57.438 55.803 -0.014 0.000 0.840 348 Q CB -0.183 28.547 28.738 -0.014 0.000 0.898 348 Q HN 0.720 nan 8.270 nan 0.000 0.430 349 I N -0.028 120.530 120.570 -0.020 0.000 2.353 349 I HA -0.190 3.980 4.170 0.000 0.000 0.248 349 I C 2.371 178.474 176.117 -0.024 0.000 1.119 349 I CA 0.653 61.938 61.300 -0.025 0.000 1.417 349 I CB -0.147 37.835 38.000 -0.029 0.000 1.078 349 I HN 0.055 nan 8.210 nan 0.000 0.421 350 R N 0.659 121.146 120.500 -0.020 0.000 2.241 350 R HA -0.173 4.167 4.340 0.000 0.000 0.224 350 R C 2.220 178.510 176.300 -0.016 0.000 1.101 350 R CA 1.053 57.142 56.100 -0.018 0.000 0.995 350 R CB -0.234 30.057 30.300 -0.015 0.000 0.870 350 R HN 0.418 nan 8.270 nan 0.000 0.463 351 Q N -0.284 119.507 119.800 -0.015 0.000 2.163 351 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 351 Q C 1.508 177.499 176.000 -0.014 0.000 0.954 351 Q CA 1.036 56.831 55.803 -0.013 0.000 0.851 351 Q CB 0.253 28.984 28.738 -0.012 0.000 0.928 351 Q HN 0.454 nan 8.270 nan 0.000 0.459 352 Q N -0.036 119.753 119.800 -0.018 0.000 2.291 352 Q HA -0.087 4.253 4.340 0.000 0.000 0.205 352 Q C 1.913 177.901 176.000 -0.020 0.000 0.970 352 Q CA 0.776 56.568 55.803 -0.019 0.000 0.876 352 Q CB 0.144 28.867 28.738 -0.024 0.000 0.935 352 Q HN 0.441 nan 8.270 nan 0.000 0.455 353 I N 0.807 121.364 120.570 -0.022 0.000 2.233 353 I HA -0.195 3.975 4.170 0.000 0.000 0.243 353 I C 1.768 177.875 176.117 -0.016 0.000 1.093 353 I CA 0.884 62.170 61.300 -0.023 0.000 1.380 353 I CB -0.046 37.939 38.000 -0.025 0.000 1.067 353 I HN 0.083 nan 8.210 nan 0.000 0.413 354 E N 0.983 121.176 120.200 -0.013 0.000 2.511 354 E HA -0.089 4.261 4.350 0.000 0.000 0.196 354 E C 0.508 177.104 176.600 -0.007 0.000 1.066 354 E CA 0.606 57.001 56.400 -0.009 0.000 0.871 354 E CB -0.119 29.576 29.700 -0.008 0.000 0.863 354 E HN 0.598 nan 8.360 nan 0.000 0.520 355 E N 0.318 120.513 120.200 -0.008 0.000 2.869 355 E HA 0.299 4.649 4.350 0.000 0.000 0.207 355 E C -0.442 176.155 176.600 -0.005 0.000 0.986 355 E CA -0.289 56.107 56.400 -0.006 0.000 1.131 355 E CB 1.113 30.809 29.700 -0.006 0.000 1.098 355 E HN 0.023 nan 8.360 nan 0.000 0.459 356 A N 1.052 123.869 122.820 -0.005 0.000 2.301 356 A HA 0.298 4.618 4.320 0.000 0.000 0.298 356 A C 0.928 178.515 177.584 0.005 0.000 1.185 356 A CA -0.465 51.571 52.037 -0.002 0.000 0.830 356 A CB 0.285 19.280 19.000 -0.008 0.000 1.112 356 A HN 0.166 nan 8.150 nan 0.000 0.508 357 T N -1.087 113.474 114.554 0.012 0.000 3.243 357 T HA 0.463 4.813 4.350 0.000 0.000 0.264 357 T C 0.220 174.935 174.700 0.025 0.000 1.000 357 T CA 0.244 62.353 62.100 0.015 0.000 0.901 357 T CB -0.431 68.445 68.868 0.013 0.000 1.083 357 T HN 0.774 nan 8.240 nan 0.000 0.559 358 S N -0.571 115.148 115.700 0.033 0.000 2.547 358 S HA 0.337 4.807 4.470 0.000 0.000 0.270 358 S C -0.323 174.311 174.600 0.056 0.000 1.150 358 S CA -0.606 57.627 58.200 0.054 0.000 0.850 358 S CB 1.523 64.777 63.200 0.089 0.000 1.118 358 S HN 0.097 nan 8.310 nan 0.000 0.461 359 D N 1.283 121.724 120.400 0.069 0.000 2.178 359 D HA -0.047 4.593 4.640 0.000 0.000 0.202 359 D C 1.132 177.486 176.300 0.090 0.000 0.974 359 D CA 1.386 55.425 54.000 0.064 0.000 0.841 359 D CB -0.038 40.800 40.800 0.064 0.000 0.953 359 D HN 0.658 nan 8.370 nan 0.000 0.478 360 Y N 1.523 121.818 120.300 -0.008 0.000 2.262 360 Y HA -0.049 4.501 4.550 0.000 0.000 0.295 360 Y C 1.706 177.595 175.900 -0.019 0.000 1.121 360 Y CA 0.953 59.046 58.100 -0.011 0.000 1.144 360 Y CB 0.090 38.545 38.460 -0.009 0.000 1.043 360 Y HN -0.260 nan 8.280 nan 0.000 0.528 361 D N 0.395 120.859 120.400 0.106 0.000 2.271 361 D HA -0.180 4.460 4.640 0.000 0.000 0.207 361 D C 1.990 178.235 176.300 -0.093 0.000 0.983 361 D CA 0.976 54.972 54.000 -0.007 0.000 0.878 361 D CB -0.138 40.700 40.800 0.064 0.000 0.920 361 D HN 0.408 nan 8.370 nan 0.000 0.479 362 R N 0.537 120.992 120.500 -0.075 0.000 2.057 362 R HA 0.021 4.361 4.340 0.000 0.000 0.224 362 R C 1.700 177.933 176.300 -0.111 0.000 1.136 362 R CA 0.474 56.531 56.100 -0.072 0.000 0.968 362 R CB 0.124 30.403 30.300 -0.035 0.000 0.863 362 R HN 0.043 nan 8.270 nan 0.000 0.433 363 E N 0.217 120.336 120.200 -0.134 0.000 2.516 363 E HA -0.075 4.275 4.350 0.000 0.000 0.199 363 E C 0.727 177.195 176.600 -0.220 0.000 1.069 363 E CA 0.397 56.712 56.400 -0.142 0.000 0.876 363 E CB 0.403 30.043 29.700 -0.099 0.000 0.843 363 E HN 0.094 nan 8.360 nan 0.000 0.530 364 K N -0.280 119.932 120.400 -0.313 0.000 2.358 364 K HA 0.145 4.465 4.320 0.000 0.000 0.200 364 K C 1.489 177.970 176.600 -0.198 0.000 1.030 364 K CA 0.029 56.120 56.287 -0.327 0.000 1.097 364 K CB 0.722 32.887 32.500 -0.558 0.000 0.862 364 K HN 0.179 nan 8.250 nan 0.000 0.534 365 L N 0.003 121.135 121.223 -0.152 0.000 2.463 365 L HA 0.054 4.394 4.340 0.000 0.000 0.219 365 L C 2.217 179.040 176.870 -0.079 0.000 1.088 365 L CA 0.375 55.155 54.840 -0.100 0.000 0.849 365 L CB 0.097 42.108 42.059 -0.080 0.000 1.012 365 L HN -0.016 nan 8.230 nan 0.000 0.468 366 Q N 0.773 120.524 119.800 -0.082 0.000 2.311 366 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 366 Q C 1.778 177.743 176.000 -0.058 0.000 0.954 366 Q CA 1.324 57.090 55.803 -0.061 0.000 0.885 366 Q CB 0.131 28.837 28.738 -0.055 0.000 0.963 366 Q HN 0.391 nan 8.270 nan 0.000 0.471 367 E N -0.718 119.436 120.200 -0.076 0.000 2.358 367 E HA -0.055 4.295 4.350 0.000 0.000 0.195 367 E C 1.760 178.331 176.600 -0.049 0.000 1.010 367 E CA 0.165 56.528 56.400 -0.062 0.000 0.856 367 E CB 0.226 29.879 29.700 -0.079 0.000 0.795 367 E HN 0.297 nan 8.360 nan 0.000 0.504 368 R N 0.241 120.705 120.500 -0.059 0.000 2.052 368 R HA -0.066 4.274 4.340 0.000 0.000 0.224 368 R C 2.629 178.910 176.300 -0.032 0.000 1.149 368 R CA 1.380 57.451 56.100 -0.047 0.000 0.962 368 R CB -0.520 29.744 30.300 -0.060 0.000 0.856 368 R HN 0.137 nan 8.270 nan 0.000 0.433 369 V N -1.053 118.841 119.914 -0.034 0.000 2.594 369 V HA -0.080 4.040 4.120 0.000 0.000 0.253 369 V C 2.247 178.331 176.094 -0.018 0.000 1.069 369 V CA 1.721 64.006 62.300 -0.025 0.000 1.082 369 V CB -0.928 30.880 31.823 -0.026 0.000 0.680 369 V HN 0.238 nan 8.190 nan 0.000 0.469 370 A N 0.786 123.594 122.820 -0.019 0.000 1.898 370 A HA -0.136 4.184 4.320 0.000 0.000 0.216 370 A C 2.351 179.931 177.584 -0.006 0.000 1.181 370 A CA 2.103 54.132 52.037 -0.014 0.000 0.620 370 A CB -0.471 18.520 19.000 -0.016 0.000 0.819 370 A HN 0.597 nan 8.150 nan 0.000 0.442 371 K N -1.008 119.392 120.400 -0.001 0.000 2.044 371 K HA 0.053 4.373 4.320 0.000 0.000 0.204 371 K C 1.953 178.561 176.600 0.012 0.000 1.049 371 K CA 1.106 57.400 56.287 0.012 0.000 0.945 371 K CB -0.304 32.214 32.500 0.031 0.000 0.724 371 K HN 0.353 nan 8.250 nan 0.000 0.440 372 L N 0.715 121.941 121.223 0.005 0.000 2.017 372 L HA -0.140 4.200 4.340 0.000 0.000 0.208 372 L C 2.088 178.958 176.870 0.001 0.000 1.073 372 L CA 1.816 56.658 54.840 0.003 0.000 0.745 372 L CB -0.265 41.791 42.059 -0.007 0.000 0.894 372 L HN 0.134 nan 8.230 nan 0.000 0.432 373 A N -1.353 121.465 122.820 -0.004 0.000 2.095 373 A HA 0.199 4.519 4.320 0.000 0.000 0.212 373 A C 2.214 179.795 177.584 -0.004 0.000 1.162 373 A CA 0.671 52.705 52.037 -0.005 0.000 0.753 373 A CB -1.026 17.969 19.000 -0.008 0.000 0.840 373 A HN 0.478 nan 8.150 nan 0.000 0.468 374 G N -0.236 108.562 108.800 -0.004 0.000 2.418 374 G HA2 0.312 4.272 3.960 0.000 0.000 0.217 374 G HA3 0.312 4.272 3.960 0.000 0.000 0.217 374 G C 1.219 176.117 174.900 -0.003 0.000 1.158 374 G CA 0.840 45.938 45.100 -0.004 0.000 0.771 374 G HN 1.677 nan 8.290 nan 0.000 0.545 375 G N -1.796 107.004 108.800 0.000 0.000 2.642 375 G HA2 0.028 3.988 3.960 0.000 0.000 0.231 375 G HA3 0.028 3.988 3.960 0.000 0.000 0.231 375 G C -0.597 174.302 174.900 -0.002 0.000 1.338 375 G CA -0.233 44.867 45.100 0.000 0.000 0.883 375 G HN 1.093 nan 8.290 nan 0.000 0.570 376 V N 0.038 119.949 119.914 -0.005 0.000 2.876 376 V HA 0.805 4.925 4.120 0.000 0.000 0.312 376 V C 0.770 176.858 176.094 -0.011 0.000 1.085 376 V CA -0.111 62.184 62.300 -0.010 0.000 0.945 376 V CB 1.556 33.373 31.823 -0.010 0.000 1.017 376 V HN 2.197 nan 8.190 nan 0.000 0.428 377 A N 2.861 125.672 122.820 -0.014 0.000 2.304 377 A HA 0.842 5.162 4.320 0.000 0.000 0.301 377 A C -0.737 176.839 177.584 -0.013 0.000 1.132 377 A CA -0.477 51.552 52.037 -0.013 0.000 0.819 377 A CB 1.259 20.250 19.000 -0.015 0.000 1.094 377 A HN 0.794 nan 8.150 nan 0.000 0.492 378 V N 3.274 123.181 119.914 -0.011 0.000 2.524 378 V HA 0.304 4.424 4.120 0.000 0.000 0.297 378 V C -0.763 175.326 176.094 -0.009 0.000 1.035 378 V CA -0.073 62.221 62.300 -0.010 0.000 0.867 378 V CB 1.410 33.227 31.823 -0.010 0.000 1.004 378 V HN 0.724 nan 8.190 nan 0.000 0.426 379 I N 5.278 125.844 120.570 -0.008 0.000 2.330 379 I HA 0.395 4.565 4.170 0.000 0.000 0.286 379 I C 0.293 176.407 176.117 -0.005 0.000 1.025 379 I CA -0.524 60.772 61.300 -0.006 0.000 1.197 379 I CB 1.023 39.020 38.000 -0.005 0.000 1.358 379 I HN 0.433 nan 8.210 nan 0.000 0.467 380 K N 6.195 126.592 120.400 -0.005 0.000 2.171 380 K HA 0.312 4.632 4.320 0.000 0.000 0.274 380 K C -0.553 176.045 176.600 -0.004 0.000 1.110 380 K CA -0.360 55.924 56.287 -0.005 0.000 0.952 380 K CB 0.746 33.243 32.500 -0.005 0.000 1.309 380 K HN 0.373 nan 8.250 nan 0.000 0.414 381 V N 1.630 121.542 119.914 -0.003 0.000 2.455 381 V HA 0.468 4.588 4.120 0.000 0.000 0.273 381 V C 0.739 176.831 176.094 -0.003 0.000 1.045 381 V CA -0.692 61.607 62.300 -0.003 0.000 0.976 381 V CB 1.116 32.938 31.823 -0.002 0.000 0.993 381 V HN 0.879 nan 8.190 nan 0.000 0.475 382 G N 3.179 111.977 108.800 -0.003 0.000 2.505 382 G HA2 0.625 4.585 3.960 0.000 0.000 0.292 382 G HA3 0.625 4.585 3.960 0.000 0.000 0.292 382 G C -0.657 174.241 174.900 -0.003 0.000 1.332 382 G CA 0.157 45.255 45.100 -0.003 0.000 1.286 382 G HN 1.129 nan 8.290 nan 0.000 0.606 383 A N 1.609 124.427 122.820 -0.003 0.000 3.410 383 A HA 0.922 5.242 4.320 0.000 0.000 0.276 383 A C 0.616 178.199 177.584 -0.003 0.000 0.995 383 A CA 0.548 52.584 52.037 -0.003 0.000 0.934 383 A CB -0.214 18.785 19.000 -0.003 0.000 1.191 383 A HN 2.765 nan 8.150 nan 0.000 0.511 384 A N 0.759 123.577 122.820 -0.003 0.000 2.431 384 A HA 0.458 4.778 4.320 0.000 0.000 0.685 384 A C 0.824 178.407 177.584 -0.003 0.000 0.140 384 A CA 0.943 52.979 52.037 -0.003 0.000 0.038 384 A CB -2.412 16.587 19.000 -0.003 0.000 3.966 384 A HN 3.375 nan 8.150 nan 0.000 0.547 385 T N -0.345 114.207 114.554 -0.003 0.000 0.548 385 T HA -0.135 4.215 4.350 0.000 0.000 0.773 385 T C 0.457 175.155 174.700 -0.003 0.000 0.992 385 T CA 1.756 63.854 62.100 -0.003 0.000 4.072 385 T CB -1.010 67.856 68.868 -0.003 0.000 2.300 385 T HN 2.113 nan 8.240 nan 0.000 0.397 386 E N 1.437 121.635 120.200 -0.004 0.000 2.097 386 E HA -0.169 4.181 4.350 0.000 0.000 0.196 386 E C 2.154 178.752 176.600 -0.004 0.000 1.000 386 E CA 2.175 58.573 56.400 -0.004 0.000 0.804 386 E CB -0.152 29.546 29.700 -0.004 0.000 0.740 386 E HN 0.696 nan 8.360 nan 0.000 0.454 387 V N 1.185 121.097 119.914 -0.004 0.000 2.287 387 V HA -0.270 3.850 4.120 0.000 0.000 0.248 387 V C 2.017 178.109 176.094 -0.004 0.000 1.053 387 V CA 2.321 64.618 62.300 -0.004 0.000 1.027 387 V CB -0.529 31.292 31.823 -0.004 0.000 0.646 387 V HN 0.300 nan 8.190 nan 0.000 0.447 388 E N -0.797 119.401 120.200 -0.004 0.000 2.358 388 E HA -0.094 4.256 4.350 0.000 0.000 0.195 388 E C 2.063 178.661 176.600 -0.003 0.000 1.010 388 E CA 0.516 56.914 56.400 -0.004 0.000 0.856 388 E CB -0.081 29.617 29.700 -0.003 0.000 0.795 388 E HN 0.460 nan 8.360 nan 0.000 0.504 389 M N 0.867 120.465 119.600 -0.004 0.000 2.193 389 M HA -0.091 4.389 4.480 0.000 0.000 0.265 389 M C 1.600 177.898 176.300 -0.003 0.000 1.071 389 M CA 1.391 56.689 55.300 -0.003 0.000 1.140 389 M CB 0.050 32.648 32.600 -0.004 0.000 1.369 389 M HN -0.141 nan 8.290 nan 0.000 0.423 390 K N 0.458 120.856 120.400 -0.004 0.000 2.211 390 K HA -0.091 4.229 4.320 0.000 0.000 0.203 390 K C 1.671 178.269 176.600 -0.004 0.000 1.050 390 K CA 0.836 57.121 56.287 -0.004 0.000 0.945 390 K CB -0.255 32.242 32.500 -0.005 0.000 0.732 390 K HN 0.468 nan 8.250 nan 0.000 0.451 391 E N 0.706 120.903 120.200 -0.004 0.000 2.204 391 E HA -0.158 4.192 4.350 0.000 0.000 0.194 391 E C 1.831 178.429 176.600 -0.003 0.000 0.989 391 E CA 0.905 57.303 56.400 -0.004 0.000 0.824 391 E CB 0.082 29.780 29.700 -0.004 0.000 0.756 391 E HN 0.269 nan 8.360 nan 0.000 0.477 392 K N 1.038 121.437 120.400 -0.002 0.000 2.211 392 K HA -0.013 4.307 4.320 0.000 0.000 0.201 392 K C 2.086 178.687 176.600 0.001 0.000 1.052 392 K CA 0.313 56.599 56.287 -0.001 0.000 0.973 392 K CB 0.195 32.694 32.500 -0.001 0.000 0.766 392 K HN -0.146 nan 8.250 nan 0.000 0.466 393 K N 0.192 120.593 120.400 0.000 0.000 2.280 393 K HA -0.103 4.217 4.320 0.000 0.000 0.202 393 K C 1.622 178.225 176.600 0.005 0.000 1.047 393 K CA 1.116 57.405 56.287 0.002 0.000 0.942 393 K CB 0.043 32.543 32.500 0.001 0.000 0.739 393 K HN 0.162 nan 8.250 nan 0.000 0.457 394 A N 0.955 123.776 122.820 0.002 0.000 1.878 394 A HA -0.014 4.306 4.320 0.000 0.000 0.213 394 A C 1.826 179.412 177.584 0.004 0.000 1.192 394 A CA 0.635 52.672 52.037 0.001 0.000 0.619 394 A CB -0.184 18.813 19.000 -0.004 0.000 0.837 394 A HN 0.240 nan 8.150 nan 0.000 0.446 395 R N -0.365 120.137 120.500 0.003 0.000 2.316 395 R HA 0.043 4.383 4.340 0.000 0.000 0.202 395 R C 1.412 177.718 176.300 0.010 0.000 1.029 395 R CA 0.799 56.902 56.100 0.005 0.000 1.018 395 R CB -0.138 30.162 30.300 0.001 0.000 0.888 395 R HN 0.412 nan 8.270 nan 0.000 0.471 396 V N 0.217 120.139 119.914 0.013 0.000 2.492 396 V HA -0.089 4.031 4.120 0.000 0.000 0.241 396 V C 1.872 177.986 176.094 0.033 0.000 1.041 396 V CA 1.190 63.500 62.300 0.017 0.000 1.057 396 V CB -0.113 31.717 31.823 0.011 0.000 0.711 396 V HN 0.226 nan 8.190 nan 0.000 0.468 397 E N 0.496 120.722 120.200 0.042 0.000 2.058 397 E HA -0.262 4.088 4.350 0.000 0.000 0.194 397 E C 1.876 178.538 176.600 0.103 0.000 0.997 397 E CA 1.716 58.167 56.400 0.086 0.000 0.801 397 E CB -0.174 29.568 29.700 0.070 0.000 0.746 397 E HN 0.558 nan 8.360 nan 0.000 0.450 398 D N -0.022 120.407 120.400 0.048 0.000 2.178 398 D HA -0.129 4.511 4.640 0.000 0.000 0.201 398 D C 1.598 177.927 176.300 0.048 0.000 0.980 398 D CA 1.305 55.323 54.000 0.031 0.000 0.842 398 D CB -0.075 40.728 40.800 0.006 0.000 0.948 398 D HN 0.203 nan 8.370 nan 0.000 0.472 399 A N -0.229 122.617 122.820 0.043 0.000 1.997 399 A HA 0.130 4.450 4.320 0.000 0.000 0.212 399 A C 2.063 179.672 177.584 0.041 0.000 1.178 399 A CA 0.084 52.142 52.037 0.035 0.000 0.698 399 A CB -0.476 18.536 19.000 0.019 0.000 0.842 399 A HN 0.221 nan 8.150 nan 0.000 0.458 400 L N -1.189 120.061 121.223 0.046 0.000 2.056 400 L HA -0.156 4.184 4.340 0.000 0.000 0.207 400 L C 2.526 179.400 176.870 0.006 0.000 1.078 400 L CA 1.429 56.278 54.840 0.016 0.000 0.749 400 L CB -0.412 41.646 42.059 -0.000 0.000 0.901 400 L HN 0.483 nan 8.230 nan 0.000 0.433 401 H N -0.670 118.396 119.070 -0.007 0.000 2.387 401 H HA -0.150 4.406 4.556 0.000 0.000 0.299 401 H C 2.098 177.424 175.328 -0.004 0.000 1.099 401 H CA 1.468 57.512 56.048 -0.006 0.000 1.315 401 H CB 0.154 29.911 29.762 -0.008 0.000 1.380 401 H HN 0.542 nan 8.280 nan 0.000 0.513 402 A N 0.074 122.961 122.820 0.112 0.000 1.929 402 A HA -0.103 4.217 4.320 0.000 0.000 0.216 402 A C 2.574 180.177 177.584 0.031 0.000 1.176 402 A CA 1.664 53.738 52.037 0.061 0.000 0.628 402 A CB -0.595 18.432 19.000 0.045 0.000 0.816 402 A HN 0.345 nan 8.150 nan 0.000 0.444 403 T N -0.496 114.069 114.554 0.019 0.000 2.821 403 T HA -0.085 4.265 4.350 0.000 0.000 0.267 403 T C 2.108 176.802 174.700 -0.009 0.000 1.046 403 T CA 0.982 63.084 62.100 0.003 0.000 1.139 403 T CB -0.208 68.658 68.868 -0.002 0.000 0.871 403 T HN 0.289 nan 8.240 nan 0.000 0.454 404 R N 1.258 121.743 120.500 -0.026 0.000 2.083 404 R HA 0.011 4.351 4.340 0.000 0.000 0.237 404 R C 2.644 178.933 176.300 -0.017 0.000 1.137 404 R CA 1.625 57.699 56.100 -0.043 0.000 0.951 404 R CB -0.897 29.341 30.300 -0.102 0.000 0.851 404 R HN 0.445 nan 8.270 nan 0.000 0.434 405 A N 0.288 123.110 122.820 0.003 0.000 2.014 405 A HA 0.057 4.377 4.320 0.000 0.000 0.218 405 A C 2.192 179.785 177.584 0.014 0.000 1.163 405 A CA 1.302 53.349 52.037 0.017 0.000 0.652 405 A CB -0.257 18.765 19.000 0.036 0.000 0.808 405 A HN 0.354 nan 8.150 nan 0.000 0.449 406 A N -0.659 122.167 122.820 0.011 0.000 2.066 406 A HA 0.149 4.469 4.320 0.000 0.000 0.218 406 A C 2.011 179.598 177.584 0.006 0.000 1.157 406 A CA 1.566 53.609 52.037 0.010 0.000 0.670 406 A CB -0.372 18.633 19.000 0.009 0.000 0.804 406 A HN 0.324 nan 8.150 nan 0.000 0.453 407 V N -0.560 119.354 119.914 0.001 0.000 2.575 407 V HA -0.116 4.004 4.120 0.000 0.000 0.242 407 V C 2.251 178.346 176.094 0.001 0.000 1.045 407 V CA 1.599 63.898 62.300 -0.001 0.000 1.065 407 V CB -0.553 31.266 31.823 -0.007 0.000 0.717 407 V HN 0.571 nan 8.190 nan 0.000 0.467 408 E N 0.177 120.379 120.200 0.002 0.000 2.047 408 E HA -0.178 4.172 4.350 0.000 0.000 0.191 408 E C 1.882 178.487 176.600 0.009 0.000 0.987 408 E CA 1.499 57.902 56.400 0.005 0.000 0.799 408 E CB 0.064 29.768 29.700 0.006 0.000 0.752 408 E HN 0.639 nan 8.360 nan 0.000 0.449 409 E N -1.083 119.124 120.200 0.012 0.000 2.474 409 E HA 0.208 4.558 4.350 0.000 0.000 0.215 409 E C 0.521 177.129 176.600 0.014 0.000 0.867 409 E CA 0.283 56.691 56.400 0.014 0.000 1.135 409 E CB 1.757 31.468 29.700 0.019 0.000 1.147 409 E HN 0.199 nan 8.360 nan 0.000 0.534 410 G N 1.211 110.019 108.800 0.013 0.000 2.466 410 G HA2 -0.145 3.815 3.960 0.000 0.000 0.316 410 G HA3 -0.145 3.815 3.960 0.000 0.000 0.316 410 G C -0.814 174.095 174.900 0.015 0.000 1.270 410 G CA -0.523 44.585 45.100 0.013 0.000 0.982 410 G HN 0.393 nan 8.290 nan 0.000 0.506 411 V N -2.008 117.915 119.914 0.015 0.000 2.588 411 V HA 0.889 5.009 4.120 0.000 0.000 0.304 411 V C 0.742 176.847 176.094 0.017 0.000 1.042 411 V CA -0.071 62.239 62.300 0.016 0.000 0.877 411 V CB 0.782 32.613 31.823 0.014 0.000 0.996 411 V HN 2.178 nan 8.190 nan 0.000 0.425 412 V N 1.565 121.490 119.914 0.019 0.000 3.302 412 V HA 0.989 5.109 4.120 0.000 0.000 0.316 412 V C 0.800 176.907 176.094 0.021 0.000 1.111 412 V CA -0.416 61.897 62.300 0.021 0.000 1.029 412 V CB 1.337 33.174 31.823 0.023 0.000 1.170 412 V HN 1.657 nan 8.190 nan 0.000 0.452 413 A N 0.796 123.630 122.820 0.024 0.000 2.454 413 A HA 0.663 4.983 4.320 0.000 0.000 0.260 413 A C 0.811 178.407 177.584 0.020 0.000 1.106 413 A CA 0.358 52.410 52.037 0.024 0.000 0.780 413 A CB -0.478 18.542 19.000 0.033 0.000 1.044 413 A HN 1.693 nan 8.150 nan 0.000 0.498 414 G N 0.854 109.661 108.800 0.013 0.000 2.489 414 G HA2 0.489 4.449 3.960 0.000 0.000 0.271 414 G HA3 0.489 4.449 3.960 0.000 0.000 0.271 414 G C 1.175 176.081 174.900 0.010 0.000 1.427 414 G CA 0.024 45.130 45.100 0.009 0.000 1.057 414 G HN 2.237 nan 8.290 nan 0.000 0.532 415 G N -2.378 106.427 108.800 0.008 0.000 2.155 415 G HA2 0.205 4.165 3.960 0.000 0.000 0.257 415 G HA3 0.205 4.165 3.960 0.000 0.000 0.257 415 G C 1.526 176.443 174.900 0.028 0.000 0.983 415 G CA 1.104 46.214 45.100 0.016 0.000 0.676 415 G HN 2.516 nan 8.290 nan 0.000 0.528 416 G N -2.057 106.757 108.800 0.024 0.000 2.153 416 G HA2 -0.083 3.877 3.960 0.000 0.000 0.252 416 G HA3 -0.083 3.877 3.960 0.000 0.000 0.252 416 G C 1.786 176.705 174.900 0.031 0.000 0.994 416 G CA 1.964 47.080 45.100 0.026 0.000 0.698 416 G HN 2.245 nan 8.290 nan 0.000 0.521 417 V N -2.833 117.101 119.914 0.033 0.000 2.788 417 V HA 0.453 4.573 4.120 0.000 0.000 0.251 417 V C 2.741 178.859 176.094 0.041 0.000 1.068 417 V CA 1.665 63.989 62.300 0.041 0.000 1.090 417 V CB -0.581 31.268 31.823 0.044 0.000 0.710 417 V HN 1.297 nan 8.190 nan 0.000 0.467 418 A N 1.250 124.091 122.820 0.034 0.000 1.883 418 A HA -0.088 4.232 4.320 0.000 0.000 0.217 418 A C 2.202 179.805 177.584 0.031 0.000 1.186 418 A CA 2.389 54.446 52.037 0.033 0.000 0.624 418 A CB -0.717 18.300 19.000 0.028 0.000 0.822 418 A HN 0.592 nan 8.150 nan 0.000 0.444 419 L N -1.087 120.154 121.223 0.029 0.000 2.109 419 L HA -0.027 4.313 4.340 0.000 0.000 0.207 419 L C 2.437 179.323 176.870 0.028 0.000 1.086 419 L CA 1.092 55.948 54.840 0.027 0.000 0.760 419 L CB -0.310 41.764 42.059 0.025 0.000 0.910 419 L HN 0.433 nan 8.230 nan 0.000 0.437 420 I N -0.532 120.058 120.570 0.032 0.000 2.676 420 I HA -0.230 3.940 4.170 0.000 0.000 0.259 420 I C 2.646 178.786 176.117 0.038 0.000 1.194 420 I CA 0.651 61.972 61.300 0.034 0.000 1.473 420 I CB 0.074 38.096 38.000 0.038 0.000 1.096 420 I HN 0.174 nan 8.210 nan 0.000 0.443 421 R N 0.060 120.585 120.500 0.041 0.000 2.093 421 R HA -0.032 4.308 4.340 0.000 0.000 0.224 421 R C 1.983 178.303 176.300 0.033 0.000 1.101 421 R CA 1.367 57.492 56.100 0.043 0.000 0.979 421 R CB -0.692 29.637 30.300 0.047 0.000 0.877 421 R HN 0.189 nan 8.270 nan 0.000 0.441 422 V N 0.823 120.755 119.914 0.029 0.000 2.407 422 V HA -0.192 3.928 4.120 0.000 0.000 0.248 422 V C 2.272 178.379 176.094 0.021 0.000 1.055 422 V CA 1.826 64.140 62.300 0.023 0.000 1.049 422 V CB -0.814 31.021 31.823 0.021 0.000 0.662 422 V HN 0.475 nan 8.190 nan 0.000 0.455 423 A N 0.803 123.636 122.820 0.022 0.000 1.908 423 A HA -0.241 4.079 4.320 0.000 0.000 0.218 423 A C 2.530 180.125 177.584 0.019 0.000 1.181 423 A CA 2.485 54.534 52.037 0.020 0.000 0.627 423 A CB -0.799 18.214 19.000 0.021 0.000 0.818 423 A HN 0.702 nan 8.150 nan 0.000 0.445 424 S N -0.682 115.031 115.700 0.022 0.000 2.453 424 S HA -0.036 4.434 4.470 0.000 0.000 0.231 424 S C 1.576 176.186 174.600 0.017 0.000 1.005 424 S CA 1.274 59.486 58.200 0.020 0.000 0.949 424 S CB -0.217 62.997 63.200 0.024 0.000 0.774 424 S HN 0.588 nan 8.310 nan 0.000 0.510 425 K N 0.384 120.795 120.400 0.017 0.000 2.426 425 K HA 0.346 4.666 4.320 0.000 0.000 0.193 425 K C 0.623 177.230 176.600 0.012 0.000 1.028 425 K CA 0.220 56.515 56.287 0.015 0.000 1.047 425 K CB 0.028 32.538 32.500 0.016 0.000 0.821 425 K HN 0.384 nan 8.250 nan 0.000 0.513 426 L N -0.273 120.957 121.223 0.012 0.000 3.066 426 L HA 0.255 4.595 4.340 0.000 0.000 0.265 426 L C 1.415 178.290 176.870 0.009 0.000 1.232 426 L CA -0.188 54.658 54.840 0.010 0.000 1.031 426 L CB 0.598 42.663 42.059 0.010 0.000 1.379 426 L HN 0.030 nan 8.230 nan 0.000 0.563 427 A N -0.479 122.346 122.820 0.009 0.000 2.067 427 A HA -0.137 4.183 4.320 0.000 0.000 0.219 427 A C 1.530 179.118 177.584 0.006 0.000 1.158 427 A CA 1.326 53.367 52.037 0.008 0.000 0.661 427 A CB -0.131 18.874 19.000 0.008 0.000 0.801 427 A HN 0.289 nan 8.150 nan 0.000 0.452 428 D N -1.029 119.374 120.400 0.006 0.000 2.339 428 D HA 0.129 4.769 4.640 0.000 0.000 0.217 428 D C 0.181 176.483 176.300 0.004 0.000 1.050 428 D CA -0.067 53.936 54.000 0.005 0.000 0.856 428 D CB -0.042 40.761 40.800 0.004 0.000 0.922 428 D HN 0.339 nan 8.370 nan 0.000 0.518 429 L N 1.717 122.943 121.223 0.005 0.000 2.410 429 L HA 0.154 4.494 4.340 0.000 0.000 0.273 429 L C 0.103 176.975 176.870 0.004 0.000 1.152 429 L CA 0.438 55.281 54.840 0.004 0.000 0.855 429 L CB 0.223 42.285 42.059 0.005 0.000 1.129 429 L HN -0.243 nan 8.230 nan 0.000 0.463 430 R N 3.036 123.538 120.500 0.003 0.000 2.867 430 R HA 0.638 4.978 4.340 0.000 0.000 0.268 430 R C -0.048 176.253 176.300 0.003 0.000 1.014 430 R CA -0.275 55.827 56.100 0.003 0.000 0.946 430 R CB 1.496 31.798 30.300 0.003 0.000 1.208 430 R HN 0.806 nan 8.270 nan 0.000 0.477 431 G N -0.121 108.681 108.800 0.003 0.000 3.075 431 G HA2 0.142 4.102 3.960 0.000 0.000 0.156 431 G HA3 0.142 4.102 3.960 0.000 0.000 0.156 431 G C 0.202 175.103 174.900 0.002 0.000 1.403 431 G CA 0.045 45.147 45.100 0.002 0.000 1.033 431 G HN 0.440 nan 8.290 nan 0.000 0.589 432 Q N -0.679 119.122 119.800 0.002 0.000 2.442 432 Q HA 0.165 4.505 4.340 0.000 0.000 0.228 432 Q C 0.014 176.015 176.000 0.002 0.000 0.902 432 Q CA 0.279 56.083 55.803 0.002 0.000 0.933 432 Q CB 0.455 29.194 28.738 0.001 0.000 1.071 432 Q HN 0.624 nan 8.270 nan 0.000 0.562 433 N N -1.276 117.425 118.700 0.002 0.000 2.629 433 N HA 0.067 4.807 4.740 0.000 0.000 0.279 433 N C 0.131 175.643 175.510 0.002 0.000 1.344 433 N CA -0.481 52.570 53.050 0.002 0.000 0.789 433 N CB 0.525 39.013 38.487 0.002 0.000 1.508 433 N HN -0.262 nan 8.380 nan 0.000 0.516 434 E N -0.332 119.870 120.200 0.002 0.000 2.118 434 E HA -0.181 4.169 4.350 0.000 0.000 0.195 434 E C 0.418 177.020 176.600 0.003 0.000 0.992 434 E CA 1.700 58.101 56.400 0.003 0.000 0.804 434 E CB -0.323 29.379 29.700 0.002 0.000 0.741 434 E HN 0.592 nan 8.360 nan 0.000 0.458 435 D N -0.063 120.338 120.400 0.003 0.000 2.144 435 D HA -0.144 4.496 4.640 0.000 0.000 0.199 435 D C 1.863 178.166 176.300 0.004 0.000 0.984 435 D CA 0.901 54.904 54.000 0.004 0.000 0.834 435 D CB -0.196 40.606 40.800 0.004 0.000 0.955 435 D HN 0.389 nan 8.370 nan 0.000 0.465 436 Q N 0.076 119.878 119.800 0.004 0.000 2.123 436 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 436 Q C 1.784 177.787 176.000 0.004 0.000 0.966 436 Q CA 0.543 56.348 55.803 0.004 0.000 0.845 436 Q CB 0.039 28.779 28.738 0.003 0.000 0.907 436 Q HN 0.237 nan 8.270 nan 0.000 0.439 437 N N 0.143 118.845 118.700 0.004 0.000 2.166 437 N HA -0.127 4.613 4.740 0.000 0.000 0.186 437 N C 1.815 177.327 175.510 0.004 0.000 1.019 437 N CA 1.056 54.109 53.050 0.004 0.000 0.856 437 N CB -0.149 38.340 38.487 0.003 0.000 0.993 437 N HN 0.064 nan 8.380 nan 0.000 0.426 438 V N 0.578 120.495 119.914 0.004 0.000 2.453 438 V HA -0.068 4.052 4.120 0.000 0.000 0.247 438 V C 2.442 178.540 176.094 0.006 0.000 1.048 438 V CA 1.733 64.036 62.300 0.005 0.000 1.049 438 V CB -1.139 30.687 31.823 0.005 0.000 0.672 438 V HN 0.300 nan 8.190 nan 0.000 0.457 439 G N 0.306 109.109 108.800 0.006 0.000 2.442 439 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 439 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 439 G C 1.547 176.450 174.900 0.006 0.000 1.141 439 G CA 1.145 46.248 45.100 0.006 0.000 0.763 439 G HN 0.514 nan 8.290 nan 0.000 0.554 440 I N 0.160 120.733 120.570 0.005 0.000 2.233 440 I HA -0.078 4.092 4.170 0.000 0.000 0.243 440 I C 2.595 178.716 176.117 0.007 0.000 1.093 440 I CA 0.900 62.203 61.300 0.006 0.000 1.380 440 I CB -0.085 37.918 38.000 0.005 0.000 1.067 440 I HN -0.060 nan 8.210 nan 0.000 0.413 441 K N 0.619 121.023 120.400 0.007 0.000 2.209 441 K HA -0.056 4.264 4.320 0.000 0.000 0.204 441 K C 2.139 178.744 176.600 0.008 0.000 1.048 441 K CA 0.933 57.224 56.287 0.007 0.000 0.940 441 K CB -0.506 31.998 32.500 0.006 0.000 0.729 441 K HN 0.220 nan 8.250 nan 0.000 0.451 442 V N 1.457 121.376 119.914 0.008 0.000 2.307 442 V HA -0.224 3.896 4.120 0.000 0.000 0.245 442 V C 2.436 178.536 176.094 0.010 0.000 1.045 442 V CA 1.989 64.295 62.300 0.009 0.000 1.024 442 V CB -0.679 31.149 31.823 0.009 0.000 0.651 442 V HN 0.283 nan 8.190 nan 0.000 0.449 443 A N -0.493 122.333 122.820 0.010 0.000 1.930 443 A HA -0.100 4.220 4.320 0.000 0.000 0.217 443 A C 2.169 179.760 177.584 0.012 0.000 1.175 443 A CA 1.532 53.575 52.037 0.011 0.000 0.627 443 A CB -0.449 18.557 19.000 0.009 0.000 0.815 443 A HN 0.515 nan 8.150 nan 0.000 0.443 444 L N -1.384 119.845 121.223 0.011 0.000 2.156 444 L HA -0.066 4.274 4.340 0.000 0.000 0.208 444 L C 2.666 179.544 176.870 0.013 0.000 1.095 444 L CA 0.946 55.793 54.840 0.012 0.000 0.770 444 L CB -0.364 41.702 42.059 0.011 0.000 0.914 444 L HN 0.300 nan 8.230 nan 0.000 0.439 445 R N -0.199 120.307 120.500 0.011 0.000 2.276 445 R HA 0.035 4.375 4.340 0.000 0.000 0.203 445 R C 2.189 178.496 176.300 0.011 0.000 1.017 445 R CA 0.773 56.880 56.100 0.011 0.000 1.010 445 R CB -0.076 30.229 30.300 0.009 0.000 0.900 445 R HN 0.298 nan 8.270 nan 0.000 0.469 446 A N 0.450 123.278 122.820 0.012 0.000 2.021 446 A HA -0.039 4.281 4.320 0.000 0.000 0.216 446 A C 1.927 179.520 177.584 0.015 0.000 1.163 446 A CA 0.628 52.674 52.037 0.014 0.000 0.676 446 A CB -0.106 18.903 19.000 0.015 0.000 0.818 446 A HN 0.148 nan 8.150 nan 0.000 0.453 447 M N -0.469 119.141 119.600 0.016 0.000 2.476 447 M HA -0.070 4.410 4.480 0.000 0.000 0.262 447 M C 1.591 177.903 176.300 0.019 0.000 1.079 447 M CA 0.969 56.280 55.300 0.019 0.000 1.104 447 M CB -0.157 32.455 32.600 0.019 0.000 1.409 447 M HN 0.433 nan 8.290 nan 0.000 0.467 448 E N 0.381 120.591 120.200 0.016 0.000 2.216 448 E HA -0.064 4.286 4.350 0.000 0.000 0.192 448 E C 2.147 178.754 176.600 0.012 0.000 0.988 448 E CA 0.819 57.228 56.400 0.015 0.000 0.834 448 E CB -0.045 29.663 29.700 0.013 0.000 0.772 448 E HN 0.515 nan 8.360 nan 0.000 0.479 449 A N 2.205 125.032 122.820 0.011 0.000 1.908 449 A HA -0.121 4.199 4.320 0.000 0.000 0.218 449 A C -0.323 177.266 177.584 0.009 0.000 1.181 449 A CA 1.165 53.207 52.037 0.008 0.000 0.627 449 A CB -1.395 17.611 19.000 0.009 0.000 0.818 449 A HN 0.128 nan 8.150 nan 0.000 0.445 450 P HA -0.185 nan 4.420 nan 0.000 0.214 450 P C 1.810 179.117 177.300 0.013 0.000 1.163 450 P CA 1.075 64.183 63.100 0.013 0.000 0.889 450 P CB -0.134 31.577 31.700 0.017 0.000 0.790 451 L N -0.716 120.515 121.223 0.015 0.000 1.994 451 L HA -0.193 4.147 4.340 0.000 0.000 0.208 451 L C 2.509 179.378 176.870 -0.002 0.000 1.071 451 L CA 1.785 56.634 54.840 0.015 0.000 0.745 451 L CB -0.367 41.704 42.059 0.020 0.000 0.892 451 L HN -0.201 nan 8.230 nan 0.000 0.431 452 R N -0.830 119.666 120.500 -0.007 0.000 2.139 452 R HA -0.247 4.093 4.340 0.000 0.000 0.243 452 R C 2.301 178.591 176.300 -0.017 0.000 1.145 452 R CA 1.737 57.826 56.100 -0.019 0.000 0.976 452 R CB -0.300 29.992 30.300 -0.012 0.000 0.866 452 R HN 0.412 nan 8.270 nan 0.000 0.449 453 Q N 0.782 120.579 119.800 -0.006 0.000 2.123 453 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 453 Q C 1.797 177.796 176.000 -0.001 0.000 0.966 453 Q CA 1.326 57.128 55.803 -0.003 0.000 0.845 453 Q CB 0.032 28.771 28.738 0.002 0.000 0.907 453 Q HN 0.342 nan 8.270 nan 0.000 0.439 454 I N -0.812 119.762 120.570 0.006 0.000 2.252 454 I HA -0.228 3.942 4.170 0.000 0.000 0.245 454 I C 1.915 178.044 176.117 0.020 0.000 1.102 454 I CA 0.747 62.058 61.300 0.019 0.000 1.385 454 I CB -0.267 37.754 38.000 0.035 0.000 1.064 454 I HN 0.014 nan 8.210 nan 0.000 0.414 455 V N 0.660 120.567 119.914 -0.012 0.000 2.427 455 V HA -0.243 3.877 4.120 0.000 0.000 0.248 455 V C 2.381 178.448 176.094 -0.045 0.000 1.051 455 V CA 1.386 63.645 62.300 -0.067 0.000 1.048 455 V CB -0.488 31.229 31.823 -0.177 0.000 0.666 455 V HN 0.343 nan 8.190 nan 0.000 0.456 456 L N 0.941 122.147 121.223 -0.030 0.000 2.046 456 L HA -0.126 4.214 4.340 0.000 0.000 0.208 456 L C 2.150 179.016 176.870 -0.008 0.000 1.077 456 L CA 1.910 56.738 54.840 -0.020 0.000 0.747 456 L CB -0.779 41.272 42.059 -0.015 0.000 0.896 456 L HN 0.329 nan 8.230 nan 0.000 0.432 457 N N -1.518 117.181 118.700 -0.000 0.000 2.309 457 N HA -0.178 4.562 4.740 0.000 0.000 0.182 457 N C 1.838 177.355 175.510 0.012 0.000 1.018 457 N CA 1.369 54.422 53.050 0.005 0.000 0.876 457 N CB -0.982 37.509 38.487 0.007 0.000 0.972 457 N HN 0.460 nan 8.380 nan 0.000 0.434 458 C N -0.073 119.240 119.300 0.022 0.000 2.522 458 C HA 0.295 4.755 4.460 0.000 0.000 0.271 458 C C 1.816 176.822 174.990 0.026 0.000 1.425 458 C CA 0.811 59.853 59.018 0.040 0.000 1.751 458 C CB -1.588 26.212 27.740 0.101 0.000 1.775 458 C HN 0.637 nan 8.230 nan 0.000 0.557 459 G N 0.403 109.207 108.800 0.007 0.000 2.253 459 G HA2 -0.183 3.777 3.960 0.000 0.000 0.251 459 G HA3 -0.183 3.777 3.960 0.000 0.000 0.251 459 G C 0.024 174.919 174.900 -0.008 0.000 0.998 459 G CA 0.416 45.517 45.100 0.001 0.000 0.621 459 G HN 0.578 nan 8.290 nan 0.000 0.524 460 E N 1.312 121.499 120.200 -0.020 0.000 2.374 460 E HA 0.337 4.687 4.350 0.000 0.000 0.260 460 E C 0.376 176.937 176.600 -0.066 0.000 1.101 460 E CA -0.276 56.096 56.400 -0.048 0.000 0.907 460 E CB 0.477 30.119 29.700 -0.096 0.000 1.014 460 E HN 0.593 nan 8.360 nan 0.000 0.427 461 E N 3.045 123.211 120.200 -0.057 0.000 2.265 461 E HA 0.005 4.355 4.350 0.000 0.000 0.272 461 E C -1.400 175.156 176.600 -0.073 0.000 1.067 461 E CA -1.362 55.009 56.400 -0.049 0.000 0.900 461 E CB 0.679 30.362 29.700 -0.028 0.000 1.017 461 E HN 0.227 nan 8.360 nan 0.000 0.431 462 P HA -0.202 nan 4.420 nan 0.000 0.217 462 P C 1.106 178.374 177.300 -0.053 0.000 1.150 462 P CA 1.185 64.241 63.100 -0.073 0.000 0.832 462 P CB 0.233 31.905 31.700 -0.046 0.000 0.787 463 S N 0.061 115.741 115.700 -0.033 0.000 2.370 463 S HA -0.117 4.353 4.470 0.000 0.000 0.226 463 S C 2.160 176.751 174.600 -0.016 0.000 1.033 463 S CA 1.553 59.742 58.200 -0.019 0.000 1.011 463 S CB -1.886 61.307 63.200 -0.012 0.000 0.852 463 S HN -0.008 nan 8.310 nan 0.000 0.457 464 V N 1.636 121.537 119.914 -0.021 0.000 2.307 464 V HA -0.100 4.020 4.120 0.000 0.000 0.245 464 V C 2.592 178.688 176.094 0.004 0.000 1.045 464 V CA 1.464 63.760 62.300 -0.007 0.000 1.024 464 V CB -0.824 30.997 31.823 -0.003 0.000 0.651 464 V HN 0.421 nan 8.190 nan 0.000 0.449 465 V N 0.349 120.241 119.914 -0.036 0.000 2.307 465 V HA -0.187 3.933 4.120 0.000 0.000 0.245 465 V C 2.728 178.837 176.094 0.026 0.000 1.045 465 V CA 1.883 64.166 62.300 -0.029 0.000 1.024 465 V CB -1.060 30.568 31.823 -0.324 0.000 0.651 465 V HN 0.537 nan 8.190 nan 0.000 0.449 466 A N 0.269 123.083 122.820 -0.009 0.000 1.933 466 A HA -0.280 4.040 4.320 0.000 0.000 0.218 466 A C 2.036 179.641 177.584 0.035 0.000 1.175 466 A CA 2.318 54.365 52.037 0.017 0.000 0.628 466 A CB -0.840 18.161 19.000 0.002 0.000 0.814 466 A HN 0.602 nan 8.150 nan 0.000 0.444 467 N N -0.723 117.992 118.700 0.024 0.000 2.244 467 N HA -0.096 4.644 4.740 0.000 0.000 0.183 467 N C 1.577 177.107 175.510 0.033 0.000 1.016 467 N CA 1.964 55.028 53.050 0.024 0.000 0.866 467 N CB -0.186 38.308 38.487 0.011 0.000 0.980 467 N HN 0.439 nan 8.380 nan 0.000 0.430 468 T N -1.112 113.467 114.554 0.041 0.000 2.896 468 T HA 0.005 4.355 4.350 0.000 0.000 0.263 468 T C 1.927 176.702 174.700 0.126 0.000 1.050 468 T CA 0.715 62.831 62.100 0.027 0.000 1.140 468 T CB -0.199 68.618 68.868 -0.084 0.000 0.877 468 T HN -0.019 nan 8.240 nan 0.000 0.457 469 V N 1.552 121.558 119.914 0.154 0.000 2.427 469 V HA -0.107 4.013 4.120 0.000 0.000 0.248 469 V C 2.445 178.646 176.094 0.179 0.000 1.051 469 V CA 1.412 63.832 62.300 0.200 0.000 1.048 469 V CB -0.457 31.448 31.823 0.136 0.000 0.666 469 V HN 0.436 nan 8.190 nan 0.000 0.456 470 K N 0.205 120.669 120.400 0.107 0.000 2.148 470 K HA -0.060 4.260 4.320 0.000 0.000 0.204 470 K C 2.237 178.874 176.600 0.061 0.000 1.050 470 K CA 1.236 57.568 56.287 0.075 0.000 0.942 470 K CB -0.477 32.051 32.500 0.047 0.000 0.724 470 K HN 0.556 nan 8.250 nan 0.000 0.446 471 G N 1.242 110.073 108.800 0.053 0.000 2.402 471 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 471 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 471 G C 0.760 175.653 174.900 -0.011 0.000 1.162 471 G CA 0.661 45.769 45.100 0.014 0.000 0.777 471 G HN 0.369 nan 8.290 nan 0.000 0.539 472 G N -0.603 108.199 108.800 0.003 0.000 2.572 472 G HA2 0.467 4.427 3.960 0.000 0.000 0.261 472 G HA3 0.467 4.427 3.960 0.000 0.000 0.261 472 G C -1.078 173.836 174.900 0.023 0.000 1.197 472 G CA -0.356 44.680 45.100 -0.107 0.000 0.870 472 G HN 0.137 nan 8.290 nan 0.000 0.548 473 D N -0.947 119.441 120.400 -0.020 0.000 2.419 473 D HA 0.613 5.253 4.640 0.000 0.000 0.234 473 D C 0.826 177.168 176.300 0.071 0.000 1.014 473 D CA 0.947 54.968 54.000 0.034 0.000 0.919 473 D CB 1.915 42.716 40.800 0.002 0.000 1.366 473 D HN 0.876 nan 8.370 nan 0.000 0.490 474 G N 1.437 110.283 108.800 0.076 0.000 2.496 474 G HA2 -0.259 3.701 3.960 0.000 0.000 0.243 474 G HA3 -0.259 3.701 3.960 0.000 0.000 0.243 474 G C 0.094 175.058 174.900 0.107 0.000 1.176 474 G CA -0.352 44.796 45.100 0.079 0.000 0.940 474 G HN 0.592 nan 8.290 nan 0.000 0.573 475 N N 0.508 119.274 118.700 0.110 0.000 2.346 475 N HA 0.180 4.920 4.740 0.000 0.000 0.225 475 N C -0.287 175.310 175.510 0.146 0.000 1.144 475 N CA -0.031 53.081 53.050 0.103 0.000 0.837 475 N CB 0.331 38.860 38.487 0.071 0.000 1.069 475 N HN 0.444 nan 8.380 nan 0.000 0.487 476 Y N 1.117 121.448 120.300 0.052 0.000 2.365 476 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 476 Y C 0.431 176.398 175.900 0.112 0.000 1.016 476 Y CA -0.241 57.904 58.100 0.075 0.000 1.196 476 Y CB 0.492 38.988 38.460 0.060 0.000 1.167 476 Y HN -0.015 nan 8.280 nan 0.000 0.509 477 G N 4.174 112.791 108.800 -0.305 0.000 2.870 477 G HA2 0.258 4.218 3.960 0.000 0.000 0.299 477 G HA3 0.258 4.218 3.960 0.000 0.000 0.299 477 G C -2.430 172.384 174.900 -0.142 0.000 1.324 477 G CA -0.901 44.090 45.100 -0.181 0.000 0.808 477 G HN 0.525 nan 8.290 nan 0.000 0.535 478 Y N 1.265 121.451 120.300 -0.191 0.000 2.335 478 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 478 Y C -0.231 175.526 175.900 -0.238 0.000 0.977 478 Y CA -1.218 56.687 58.100 -0.325 0.000 1.114 478 Y CB 1.628 39.883 38.460 -0.342 0.000 1.182 478 Y HN 0.414 nan 8.280 nan 0.000 0.463 479 N N 4.609 122.828 118.700 -0.802 0.000 2.437 479 N HA 0.226 4.966 4.740 0.000 0.000 0.243 479 N C 0.288 175.277 175.510 -0.868 0.000 1.041 479 N CA 0.509 53.197 53.050 -0.604 0.000 0.940 479 N CB 1.547 39.792 38.487 -0.403 0.000 1.133 479 N HN 0.917 nan 8.380 nan 0.000 0.506 480 A N 3.705 126.263 122.820 -0.438 0.000 2.014 480 A HA 0.043 4.363 4.320 0.000 0.000 0.218 480 A C 1.987 179.480 177.584 -0.152 0.000 1.163 480 A CA 1.419 53.347 52.037 -0.181 0.000 0.652 480 A CB -0.407 18.627 19.000 0.057 0.000 0.808 480 A HN 0.698 nan 8.150 nan 0.000 0.449 481 A N -0.211 122.515 122.820 -0.157 0.000 1.898 481 A HA -0.057 4.263 4.320 0.000 0.000 0.216 481 A C 2.285 179.796 177.584 -0.122 0.000 1.181 481 A CA 2.289 54.261 52.037 -0.108 0.000 0.620 481 A CB -0.916 18.031 19.000 -0.088 0.000 0.819 481 A HN 0.726 nan 8.150 nan 0.000 0.442 482 T N -3.879 110.565 114.554 -0.183 0.000 3.040 482 T HA 0.269 4.619 4.350 0.000 0.000 0.250 482 T C 0.300 174.886 174.700 -0.190 0.000 1.058 482 T CA 0.653 62.658 62.100 -0.158 0.000 0.988 482 T CB -0.176 68.606 68.868 -0.144 0.000 0.993 482 T HN 0.572 nan 8.240 nan 0.000 0.519 483 E N 1.041 121.056 120.200 -0.308 0.000 2.637 483 E HA -0.141 4.209 4.350 0.000 0.000 0.265 483 E C -0.746 175.652 176.600 -0.336 0.000 1.073 483 E CA 0.540 56.758 56.400 -0.303 0.000 0.778 483 E CB -1.012 28.660 29.700 -0.048 0.000 1.362 483 E HN 0.641 nan 8.360 nan 0.000 0.413 484 E N -0.206 119.707 120.200 -0.477 0.000 2.238 484 E HA 0.357 4.707 4.350 0.000 0.000 0.267 484 E C -0.468 175.885 176.600 -0.413 0.000 0.887 484 E CA -0.626 55.602 56.400 -0.286 0.000 0.769 484 E CB 1.073 30.687 29.700 -0.143 0.000 1.187 484 E HN 0.052 nan 8.360 nan 0.000 0.416 485 Y N 0.201 120.449 120.300 -0.087 0.000 2.326 485 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 485 Y C 1.251 177.105 175.900 -0.077 0.000 1.291 485 Y CA 0.607 58.639 58.100 -0.113 0.000 1.348 485 Y CB 1.540 39.991 38.460 -0.015 0.000 1.294 485 Y HN 0.699 nan 8.280 nan 0.000 0.525 486 G N 0.538 109.364 108.800 0.043 0.000 2.356 486 G HA2 -0.073 3.887 3.960 0.000 0.000 0.288 486 G HA3 -0.073 3.887 3.960 0.000 0.000 0.288 486 G C -1.820 173.139 174.900 0.098 0.000 1.302 486 G CA -1.247 43.936 45.100 0.139 0.000 0.887 486 G HN 0.541 nan 8.290 nan 0.000 0.521 487 N N 0.916 119.693 118.700 0.129 0.000 2.452 487 N HA 0.100 4.840 4.740 0.000 0.000 0.266 487 N C 1.730 177.262 175.510 0.038 0.000 1.209 487 N CA -0.317 52.792 53.050 0.099 0.000 0.929 487 N CB 0.735 39.275 38.487 0.088 0.000 1.063 487 N HN 0.396 nan 8.380 nan 0.000 0.472 488 M N 3.661 123.277 119.600 0.026 0.000 2.132 488 M HA -0.114 4.366 4.480 0.000 0.000 0.263 488 M C 1.725 178.027 176.300 0.004 0.000 1.065 488 M CA 0.932 56.231 55.300 -0.001 0.000 1.122 488 M CB -0.627 31.973 32.600 0.000 0.000 1.365 488 M HN 0.526 nan 8.290 nan 0.000 0.411 489 I N 0.764 121.344 120.570 0.017 0.000 2.208 489 I HA -0.270 3.900 4.170 0.000 0.000 0.245 489 I C 1.805 177.929 176.117 0.011 0.000 1.097 489 I CA 1.495 62.803 61.300 0.015 0.000 1.363 489 I CB -1.646 36.366 38.000 0.021 0.000 1.051 489 I HN 0.247 nan 8.210 nan 0.000 0.413 490 D N 0.354 120.764 120.400 0.016 0.000 2.219 490 D HA -0.110 4.530 4.640 0.000 0.000 0.205 490 D C 2.190 178.492 176.300 0.003 0.000 0.970 490 D CA 0.972 54.980 54.000 0.013 0.000 0.851 490 D CB -0.069 40.744 40.800 0.022 0.000 0.943 490 D HN 0.343 nan 8.370 nan 0.000 0.488 491 M N -0.860 118.738 119.600 -0.005 0.000 2.561 491 M HA 0.135 4.615 4.480 0.000 0.000 0.238 491 M C 1.100 177.387 176.300 -0.023 0.000 1.131 491 M CA 0.393 55.681 55.300 -0.020 0.000 1.046 491 M CB 0.690 33.267 32.600 -0.039 0.000 1.532 491 M HN 0.094 nan 8.290 nan 0.000 0.497 492 G N 1.708 110.500 108.800 -0.013 0.000 2.159 492 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 492 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 492 G C 0.120 175.012 174.900 -0.014 0.000 0.977 492 G CA -0.228 44.865 45.100 -0.012 0.000 0.652 492 G HN 0.477 nan 8.290 nan 0.000 0.531 493 I N 1.518 122.076 120.570 -0.020 0.000 2.308 493 I HA 0.500 4.670 4.170 0.000 0.000 0.293 493 I C 0.263 176.375 176.117 -0.008 0.000 1.078 493 I CA -0.558 60.730 61.300 -0.020 0.000 1.292 493 I CB 0.395 38.374 38.000 -0.036 0.000 1.423 493 I HN 0.261 nan 8.210 nan 0.000 0.493 494 L N 4.063 125.285 121.223 -0.003 0.000 2.518 494 L HA 0.711 5.051 4.340 0.000 0.000 0.257 494 L C -1.424 175.451 176.870 0.008 0.000 0.980 494 L CA -0.826 54.017 54.840 0.005 0.000 0.837 494 L CB 1.658 43.721 42.059 0.007 0.000 1.410 494 L HN 0.102 nan 8.230 nan 0.000 0.410 495 D N 1.071 121.478 120.400 0.012 0.000 2.505 495 D HA 0.483 5.123 4.640 0.000 0.000 0.249 495 D C -2.712 173.600 176.300 0.019 0.000 1.082 495 D CA -1.271 52.739 54.000 0.015 0.000 0.839 495 D CB 2.334 43.145 40.800 0.017 0.000 1.317 495 D HN 0.373 nan 8.370 nan 0.000 0.497 496 P HA 0.030 nan 4.420 nan 0.000 0.264 496 P C 0.907 178.223 177.300 0.026 0.000 1.193 496 P CA 0.068 63.182 63.100 0.024 0.000 0.763 496 P CB 0.593 32.310 31.700 0.028 0.000 0.810 497 T N 2.619 117.188 114.554 0.024 0.000 2.699 497 T HA -0.227 4.123 4.350 0.000 0.000 0.268 497 T C 1.625 176.344 174.700 0.031 0.000 1.036 497 T CA 1.360 63.475 62.100 0.026 0.000 1.147 497 T CB -0.316 68.566 68.868 0.022 0.000 0.862 497 T HN 0.493 nan 8.240 nan 0.000 0.446 498 K N 0.533 120.952 120.400 0.033 0.000 2.063 498 K HA -0.115 4.205 4.320 0.000 0.000 0.208 498 K C 2.384 179.016 176.600 0.053 0.000 1.048 498 K CA 1.394 57.706 56.287 0.042 0.000 0.928 498 K CB -0.501 32.024 32.500 0.042 0.000 0.713 498 K HN 0.241 nan 8.250 nan 0.000 0.442 499 V N 0.789 120.732 119.914 0.048 0.000 2.427 499 V HA -0.195 3.925 4.120 0.000 0.000 0.248 499 V C 1.657 177.782 176.094 0.051 0.000 1.051 499 V CA 2.537 64.866 62.300 0.049 0.000 1.048 499 V CB -0.387 31.458 31.823 0.037 0.000 0.666 499 V HN 0.465 nan 8.190 nan 0.000 0.456 500 T N 0.117 114.697 114.554 0.043 0.000 2.857 500 T HA -0.115 4.235 4.350 0.000 0.000 0.266 500 T C 1.955 176.683 174.700 0.047 0.000 1.048 500 T CA 1.571 63.696 62.100 0.041 0.000 1.139 500 T CB -0.312 68.576 68.868 0.032 0.000 0.874 500 T HN 0.520 nan 8.240 nan 0.000 0.455 501 R N 1.023 121.551 120.500 0.047 0.000 2.075 501 R HA -0.060 4.280 4.340 0.000 0.000 0.232 501 R C 2.507 178.847 176.300 0.067 0.000 1.126 501 R CA 1.528 57.654 56.100 0.044 0.000 0.963 501 R CB -0.300 30.020 30.300 0.034 0.000 0.858 501 R HN 0.231 nan 8.270 nan 0.000 0.435 502 S N 0.489 116.254 115.700 0.108 0.000 2.356 502 S HA -0.104 4.366 4.470 0.000 0.000 0.223 502 S C 1.982 176.732 174.600 0.248 0.000 1.032 502 S CA 1.153 59.484 58.200 0.220 0.000 1.005 502 S CB -0.190 63.143 63.200 0.222 0.000 0.867 502 S HN 0.562 nan 8.310 nan 0.000 0.449 503 A N 0.995 123.898 122.820 0.138 0.000 1.933 503 A HA -0.059 4.261 4.320 0.000 0.000 0.218 503 A C 2.119 179.765 177.584 0.104 0.000 1.175 503 A CA 1.353 53.455 52.037 0.108 0.000 0.628 503 A CB -0.564 18.472 19.000 0.061 0.000 0.814 503 A HN 0.420 nan 8.150 nan 0.000 0.444 504 L N -0.690 120.580 121.223 0.079 0.000 2.068 504 L HA -0.072 4.268 4.340 0.000 0.000 0.204 504 L C 2.484 179.380 176.870 0.044 0.000 1.076 504 L CA 2.042 56.914 54.840 0.053 0.000 0.753 504 L CB -0.685 41.394 42.059 0.033 0.000 0.910 504 L HN 0.462 nan 8.230 nan 0.000 0.439 505 Q N -1.573 118.241 119.800 0.023 0.000 2.061 505 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 505 Q C 2.182 178.138 176.000 -0.074 0.000 0.984 505 Q CA 2.333 58.100 55.803 -0.059 0.000 0.846 505 Q CB -0.345 28.306 28.738 -0.145 0.000 0.902 505 Q HN 0.513 nan 8.270 nan 0.000 0.421 506 Y N -0.056 120.249 120.300 0.009 0.000 2.145 506 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 506 Y C 2.373 178.278 175.900 0.008 0.000 1.145 506 Y CA 1.185 59.290 58.100 0.008 0.000 1.148 506 Y CB -0.484 37.980 38.460 0.008 0.000 0.981 506 Y HN 0.151 nan 8.280 nan 0.000 0.507 507 A N -0.224 122.695 122.820 0.164 0.000 1.972 507 A HA -0.126 4.194 4.320 0.000 0.000 0.219 507 A C 2.375 179.995 177.584 0.060 0.000 1.169 507 A CA 1.741 53.834 52.037 0.094 0.000 0.635 507 A CB -1.106 17.936 19.000 0.071 0.000 0.810 507 A HN 0.411 nan 8.150 nan 0.000 0.446 508 A N -1.086 121.759 122.820 0.041 0.000 1.929 508 A HA 0.001 4.321 4.320 0.000 0.000 0.216 508 A C 2.420 180.013 177.584 0.014 0.000 1.176 508 A CA 1.806 53.854 52.037 0.020 0.000 0.628 508 A CB -0.847 18.155 19.000 0.004 0.000 0.816 508 A HN 0.519 nan 8.150 nan 0.000 0.444 509 S N -0.735 114.970 115.700 0.008 0.000 2.359 509 S HA -0.150 4.320 4.470 0.000 0.000 0.224 509 S C 1.968 176.585 174.600 0.028 0.000 1.035 509 S CA 1.794 59.995 58.200 0.001 0.000 1.018 509 S CB -0.495 62.689 63.200 -0.026 0.000 0.876 509 S HN 0.433 nan 8.310 nan 0.000 0.448 510 V N 1.570 121.516 119.914 0.053 0.000 2.379 510 V HA 0.020 4.140 4.120 0.000 0.000 0.245 510 V C 2.620 178.735 176.094 0.036 0.000 1.044 510 V CA 1.928 64.258 62.300 0.050 0.000 1.036 510 V CB -1.020 30.841 31.823 0.062 0.000 0.664 510 V HN 0.581 nan 8.190 nan 0.000 0.453 511 A N 0.018 122.858 122.820 0.034 0.000 1.940 511 A HA -0.080 4.240 4.320 0.000 0.000 0.219 511 A C 2.344 179.941 177.584 0.022 0.000 1.176 511 A CA 1.969 54.022 52.037 0.027 0.000 0.631 511 A CB -1.386 17.629 19.000 0.025 0.000 0.814 511 A HN 0.649 nan 8.150 nan 0.000 0.446 512 G N -0.189 108.622 108.800 0.019 0.000 2.418 512 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 512 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 512 G C 1.550 176.460 174.900 0.017 0.000 1.158 512 G CA 1.079 46.188 45.100 0.014 0.000 0.771 512 G HN 0.444 nan 8.290 nan 0.000 0.545 513 L N -0.391 120.844 121.223 0.020 0.000 2.093 513 L HA 0.057 4.397 4.340 0.000 0.000 0.208 513 L C 3.027 179.912 176.870 0.025 0.000 1.085 513 L CA 0.808 55.661 54.840 0.022 0.000 0.755 513 L CB -0.233 41.841 42.059 0.025 0.000 0.904 513 L HN 0.213 nan 8.230 nan 0.000 0.435 514 M N -0.914 118.702 119.600 0.026 0.000 2.349 514 M HA -0.124 4.356 4.480 0.000 0.000 0.266 514 M C 2.147 178.461 176.300 0.025 0.000 1.076 514 M CA 1.487 56.803 55.300 0.027 0.000 1.126 514 M CB -0.025 32.592 32.600 0.028 0.000 1.392 514 M HN 0.206 nan 8.290 nan 0.000 0.440 515 I N -0.188 120.395 120.570 0.022 0.000 2.439 515 I HA -0.183 3.987 4.170 0.000 0.000 0.251 515 I C 1.798 177.928 176.117 0.021 0.000 1.139 515 I CA 1.198 62.510 61.300 0.020 0.000 1.438 515 I CB -0.164 37.846 38.000 0.017 0.000 1.085 515 I HN 0.323 nan 8.210 nan 0.000 0.427 516 T N -2.559 112.008 114.554 0.022 0.000 3.272 516 T HA 0.108 4.458 4.350 0.000 0.000 0.250 516 T C 0.615 175.332 174.700 0.029 0.000 1.082 516 T CA -0.180 61.934 62.100 0.024 0.000 0.968 516 T CB -0.742 68.139 68.868 0.021 0.000 1.015 516 T HN -0.011 nan 8.240 nan 0.000 0.563 517 T N 2.374 116.946 114.554 0.031 0.000 2.780 517 T HA 0.293 4.643 4.350 0.000 0.000 0.294 517 T C 0.619 175.345 174.700 0.043 0.000 0.949 517 T CA -0.544 61.578 62.100 0.036 0.000 1.074 517 T CB 1.594 70.483 68.868 0.034 0.000 0.910 517 T HN 0.126 nan 8.240 nan 0.000 0.501 518 E N 0.493 120.728 120.200 0.057 0.000 2.421 518 E HA 0.155 4.505 4.350 0.000 0.000 0.209 518 E C 0.105 176.770 176.600 0.107 0.000 0.871 518 E CA 0.155 56.607 56.400 0.086 0.000 1.064 518 E CB 0.873 30.634 29.700 0.102 0.000 1.075 518 E HN 0.572 nan 8.360 nan 0.000 0.513 519 C N 1.058 120.396 119.300 0.064 0.000 2.609 519 C HA 0.695 5.155 4.460 0.000 0.000 0.313 519 C C -0.993 173.972 174.990 -0.042 0.000 1.175 519 C CA -0.524 58.477 59.018 -0.030 0.000 1.434 519 C CB 0.187 27.946 27.740 0.032 0.000 2.005 519 C HN 0.154 nan 8.230 nan 0.000 0.471 520 M N 5.322 124.878 119.600 -0.073 0.000 2.326 520 M HA 0.568 5.048 4.480 0.000 0.000 0.306 520 M C -1.106 175.251 176.300 0.095 0.000 1.054 520 M CA -0.511 54.835 55.300 0.077 0.000 0.922 520 M CB 2.103 34.862 32.600 0.266 0.000 1.632 520 M HN 0.378 nan 8.290 nan 0.000 0.436 521 V N 1.743 121.666 119.914 0.016 0.000 2.407 521 V HA 0.669 4.789 4.120 0.000 0.000 0.291 521 V C -0.313 175.706 176.094 -0.125 0.000 1.018 521 V CA -0.404 61.874 62.300 -0.036 0.000 0.842 521 V CB 1.804 33.606 31.823 -0.036 0.000 0.996 521 V HN 0.937 nan 8.190 nan 0.000 0.426 522 T N 2.141 116.558 114.554 -0.228 0.000 2.838 522 T HA 0.451 4.801 4.350 0.000 0.000 0.292 522 T C -1.149 173.422 174.700 -0.215 0.000 1.113 522 T CA -0.536 61.381 62.100 -0.305 0.000 1.008 522 T CB 1.899 70.407 68.868 -0.600 0.000 1.259 522 T HN 0.617 nan 8.240 nan 0.000 0.520 523 D N 1.398 121.693 120.400 -0.176 0.000 2.382 523 D HA 0.311 4.951 4.640 0.000 0.000 0.240 523 D C -0.126 176.111 176.300 -0.104 0.000 1.146 523 D CA -0.049 53.886 54.000 -0.109 0.000 0.897 523 D CB 0.493 41.244 40.800 -0.082 0.000 1.197 523 D HN 0.336 nan 8.370 nan 0.000 0.432 524 L N 3.519 124.710 121.223 -0.054 0.000 2.380 524 L HA 0.294 4.634 4.340 0.000 0.000 0.273 524 L C -1.625 175.231 176.870 -0.023 0.000 1.138 524 L CA -0.955 53.869 54.840 -0.026 0.000 0.832 524 L CB 0.215 42.271 42.059 -0.004 0.000 1.124 524 L HN 0.374 nan 8.230 nan 0.000 0.454 525 P HA 0.000 nan 4.420 nan 0.000 0.216 525 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 525 P CB 0.000 31.707 31.700 0.012 0.000 0.726