REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kp8_1_L DATA FIRST_RESID 2 DATA SEQUENCE AAKDVKFGND AGVKMLRGVN VLADAVKVTL GPKGRNVVLD KSFGAPTITK DATA SEQUENCE DGVSVAREIE LEDKFENMGA QMVKEVASKA NDAAGDGTTT ATVLAQAIIT DATA SEQUENCE EGLKAVAAGM NPMDLKRGID KAVTVAVEEL KALSVPCSDS KAIAQVGTIS DATA SEQUENCE ANSDETVGKL IAEAMDKVGK EGVITVEDGT GLQDELDVVE GMQFDRGYLS DATA SEQUENCE PYFINKPETG AVELESPFIL LADKKISNIR EMLPVLEAVA KAGKPLLIIA DATA SEQUENCE EDVEGEALAT LVVNTMRGIV KVAAVKAPGF GDRRKAMLQD IATLTGGTVI DATA SEQUENCE SEEIGMELEK ATLEDLGQAK RVVINKDTTT IIDGVGEEAA IQGRVAQIRQ DATA SEQUENCE QIEEATSDYD REKLQERVAK LAGGVAVIKV GAATEVEMKE KKARVEDALH DATA SEQUENCE ATRAAVEEGV VAGGGVALIR VASKLADLRG QNADQNVGIK VALRAMEAPL DATA SEQUENCE RQIVLNCGEE PSVVANTVKG GDGNYGYNAA TEEYGNMIDM GILDPTKVTR DATA SEQUENCE SALQYAASVA GLMITTECMV TDLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 A N 1.491 124.313 122.820 0.003 0.000 2.555 3 A HA 0.504 4.824 4.320 0.000 0.000 0.233 3 A C 0.236 177.825 177.584 0.008 0.000 1.060 3 A CA 0.507 52.550 52.037 0.010 0.000 0.759 3 A CB -0.055 18.954 19.000 0.014 0.000 0.995 3 A HN 0.630 nan 8.150 nan 0.000 0.506 4 K N 1.148 121.558 120.400 0.018 0.000 2.221 4 K HA 0.423 4.743 4.320 0.000 0.000 0.243 4 K C -1.158 175.474 176.600 0.054 0.000 0.968 4 K CA -0.718 55.580 56.287 0.019 0.000 0.846 4 K CB 1.672 34.182 32.500 0.016 0.000 1.141 4 K HN 0.747 nan 8.250 nan 0.000 0.434 5 D N 1.124 121.570 120.400 0.077 0.000 2.217 5 D HA 0.366 5.006 4.640 0.000 0.000 0.243 5 D C -1.229 175.230 176.300 0.264 0.000 1.054 5 D CA -0.571 53.542 54.000 0.189 0.000 0.838 5 D CB 1.365 42.331 40.800 0.277 0.000 1.162 5 D HN 0.051 nan 8.370 nan 0.000 0.472 6 V N 4.272 124.301 119.914 0.192 0.000 2.483 6 V HA 0.429 4.549 4.120 0.000 0.000 0.297 6 V C 0.055 176.104 176.094 -0.076 0.000 1.027 6 V CA -0.802 61.537 62.300 0.064 0.000 0.855 6 V CB 1.799 33.636 31.823 0.023 0.000 0.995 6 V HN 0.389 nan 8.190 nan 0.000 0.424 7 K N 3.709 123.940 120.400 -0.282 0.000 2.328 7 K HA 0.791 5.111 4.320 0.000 0.000 0.246 7 K C -1.531 174.764 176.600 -0.508 0.000 0.955 7 K CA -0.521 55.545 56.287 -0.367 0.000 0.817 7 K CB 2.534 34.636 32.500 -0.663 0.000 1.208 7 K HN 0.453 nan 8.250 nan 0.000 0.432 8 F N -0.360 119.535 119.950 -0.091 0.000 2.611 8 F HA 0.393 4.920 4.527 0.000 0.000 0.324 8 F C 1.349 177.116 175.800 -0.056 0.000 1.061 8 F CA -0.154 57.816 58.000 -0.050 0.000 0.954 8 F CB 1.452 40.432 39.000 -0.032 0.000 1.301 8 F HN 0.806 nan 8.300 nan 0.000 0.482 9 G N 1.515 110.415 108.800 0.165 0.000 2.672 9 G HA2 -0.439 3.521 3.960 0.000 0.000 0.356 9 G HA3 -0.439 3.521 3.960 0.000 0.000 0.356 9 G C 1.290 176.207 174.900 0.029 0.000 1.312 9 G CA 1.041 46.189 45.100 0.080 0.000 0.980 9 G HN 0.712 nan 8.290 nan 0.000 0.540 10 N N 0.872 119.584 118.700 0.020 0.000 2.091 10 N HA -0.152 4.588 4.740 0.000 0.000 0.193 10 N C 1.801 177.297 175.510 -0.023 0.000 1.021 10 N CA 2.034 55.083 53.050 -0.000 0.000 0.862 10 N CB -0.442 38.044 38.487 -0.000 0.000 1.018 10 N HN 0.532 nan 8.380 nan 0.000 0.429 11 D N 0.359 120.739 120.400 -0.033 0.000 2.123 11 D HA -0.083 4.557 4.640 0.000 0.000 0.196 11 D C 1.801 178.012 176.300 -0.148 0.000 0.992 11 D CA 1.150 55.097 54.000 -0.087 0.000 0.833 11 D CB -0.315 40.427 40.800 -0.097 0.000 0.954 11 D HN 0.310 nan 8.370 nan 0.000 0.455 12 A N 0.551 123.290 122.820 -0.136 0.000 1.897 12 A HA 0.075 4.395 4.320 0.000 0.000 0.215 12 A C 2.371 179.922 177.584 -0.055 0.000 1.181 12 A CA 1.853 53.803 52.037 -0.145 0.000 0.620 12 A CB -1.031 17.903 19.000 -0.111 0.000 0.821 12 A HN 0.285 nan 8.150 nan 0.000 0.443 13 G N 0.172 108.954 108.800 -0.030 0.000 2.446 13 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 13 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 13 G C 1.656 176.553 174.900 -0.006 0.000 1.168 13 G CA 2.246 47.341 45.100 -0.008 0.000 0.771 13 G HN 1.057 nan 8.290 nan 0.000 0.551 14 V N -1.288 118.616 119.914 -0.017 0.000 2.490 14 V HA -0.039 4.081 4.120 0.000 0.000 0.250 14 V C 2.481 178.574 176.094 -0.001 0.000 1.061 14 V CA 2.113 64.407 62.300 -0.010 0.000 1.064 14 V CB -0.429 31.384 31.823 -0.016 0.000 0.670 14 V HN 0.108 nan 8.190 nan 0.000 0.461 15 K N 0.138 120.533 120.400 -0.007 0.000 2.025 15 K HA 0.055 4.375 4.320 0.000 0.000 0.207 15 K C 2.227 178.861 176.600 0.056 0.000 1.049 15 K CA 1.956 58.263 56.287 0.033 0.000 0.933 15 K CB -0.523 32.006 32.500 0.048 0.000 0.714 15 K HN 0.517 nan 8.250 nan 0.000 0.438 16 M N 0.390 120.019 119.600 0.048 0.000 2.117 16 M HA -0.172 4.308 4.480 0.000 0.000 0.262 16 M C 2.235 178.553 176.300 0.030 0.000 1.065 16 M CA 1.109 56.436 55.300 0.046 0.000 1.114 16 M CB -0.345 32.278 32.600 0.038 0.000 1.361 16 M HN 0.019 nan 8.290 nan 0.000 0.408 17 L N 0.579 121.814 121.223 0.021 0.000 2.012 17 L HA -0.213 4.127 4.340 0.000 0.000 0.210 17 L C 2.497 179.376 176.870 0.016 0.000 1.073 17 L CA 1.934 56.784 54.840 0.016 0.000 0.748 17 L CB -0.674 41.392 42.059 0.011 0.000 0.891 17 L HN 0.150 nan 8.230 nan 0.000 0.431 18 R N -0.005 120.506 120.500 0.019 0.000 2.091 18 R HA -0.074 4.266 4.340 0.000 0.000 0.238 18 R C 2.181 178.492 176.300 0.019 0.000 1.136 18 R CA 1.828 57.939 56.100 0.018 0.000 0.959 18 R CB -1.446 28.866 30.300 0.021 0.000 0.856 18 R HN 0.450 nan 8.270 nan 0.000 0.437 19 G N -0.088 108.727 108.800 0.026 0.000 2.418 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 19 G C 1.468 176.377 174.900 0.014 0.000 1.158 19 G CA 1.097 46.210 45.100 0.022 0.000 0.771 19 G HN 0.379 nan 8.290 nan 0.000 0.545 20 V N 0.079 120.002 119.914 0.015 0.000 2.515 20 V HA -0.086 4.034 4.120 0.000 0.000 0.250 20 V C 2.188 178.287 176.094 0.009 0.000 1.058 20 V CA 2.208 64.515 62.300 0.011 0.000 1.064 20 V CB -0.507 31.324 31.823 0.013 0.000 0.675 20 V HN 0.202 nan 8.190 nan 0.000 0.461 21 N N 0.845 119.550 118.700 0.009 0.000 2.188 21 N HA -0.077 4.663 4.740 0.000 0.000 0.184 21 N C 1.806 177.319 175.510 0.005 0.000 1.018 21 N CA 1.776 54.830 53.050 0.007 0.000 0.858 21 N CB -0.459 38.032 38.487 0.007 0.000 0.989 21 N HN 0.510 nan 8.380 nan 0.000 0.426 22 V N 1.491 121.408 119.914 0.005 0.000 2.307 22 V HA -0.168 3.952 4.120 0.000 0.000 0.245 22 V C 2.396 178.490 176.094 -0.000 0.000 1.045 22 V CA 1.071 63.372 62.300 0.002 0.000 1.024 22 V CB -0.552 31.273 31.823 0.003 0.000 0.651 22 V HN 0.195 nan 8.190 nan 0.000 0.449 23 L N 0.859 122.082 121.223 0.000 0.000 1.994 23 L HA -0.080 4.260 4.340 0.000 0.000 0.208 23 L C 2.442 179.311 176.870 -0.002 0.000 1.071 23 L CA 2.433 57.271 54.840 -0.003 0.000 0.745 23 L CB -0.770 41.287 42.059 -0.003 0.000 0.892 23 L HN 0.198 nan 8.230 nan 0.000 0.431 24 A N -0.817 122.003 122.820 0.001 0.000 1.933 24 A HA -0.201 4.119 4.320 0.000 0.000 0.218 24 A C 1.953 179.537 177.584 0.001 0.000 1.175 24 A CA 1.842 53.881 52.037 0.002 0.000 0.628 24 A CB -0.801 18.203 19.000 0.005 0.000 0.814 24 A HN 0.581 nan 8.150 nan 0.000 0.444 25 D N 0.008 120.409 120.400 0.001 0.000 2.149 25 D HA 0.019 4.659 4.640 0.000 0.000 0.201 25 D C 2.199 178.497 176.300 -0.002 0.000 0.972 25 D CA 1.339 55.339 54.000 -0.000 0.000 0.835 25 D CB -0.345 40.455 40.800 0.000 0.000 0.966 25 D HN 0.424 nan 8.370 nan 0.000 0.476 26 A N 0.531 123.349 122.820 -0.003 0.000 1.898 26 A HA -0.095 4.225 4.320 0.000 0.000 0.216 26 A C 2.491 180.071 177.584 -0.006 0.000 1.181 26 A CA 0.996 53.030 52.037 -0.005 0.000 0.620 26 A CB -0.614 18.382 19.000 -0.007 0.000 0.819 26 A HN 0.129 nan 8.150 nan 0.000 0.442 27 V N 1.396 121.307 119.914 -0.006 0.000 2.323 27 V HA -0.247 3.873 4.120 0.000 0.000 0.244 27 V C 2.537 178.628 176.094 -0.004 0.000 1.041 27 V CA 2.219 64.516 62.300 -0.006 0.000 1.025 27 V CB -0.712 31.108 31.823 -0.006 0.000 0.656 27 V HN 0.844 nan 8.190 nan 0.000 0.451 28 K N 1.492 121.891 120.400 -0.002 0.000 2.360 28 K HA -0.116 4.204 4.320 0.000 0.000 0.201 28 K C 1.791 178.391 176.600 -0.001 0.000 1.046 28 K CA 1.752 58.038 56.287 -0.001 0.000 0.945 28 K CB -0.676 31.825 32.500 0.001 0.000 0.750 28 K HN 0.505 nan 8.250 nan 0.000 0.464 29 V N -0.111 119.801 119.914 -0.002 0.000 2.913 29 V HA -0.121 3.999 4.120 0.000 0.000 0.260 29 V C 2.091 178.183 176.094 -0.003 0.000 1.098 29 V CA 1.661 63.959 62.300 -0.002 0.000 1.121 29 V CB -1.028 30.793 31.823 -0.003 0.000 0.714 29 V HN 0.533 nan 8.190 nan 0.000 0.487 30 T N -2.073 112.478 114.554 -0.004 0.000 3.129 30 T HA 0.264 4.614 4.350 0.000 0.000 0.251 30 T C 0.521 175.218 174.700 -0.005 0.000 1.117 30 T CA -0.084 62.012 62.100 -0.006 0.000 1.034 30 T CB -0.253 68.610 68.868 -0.008 0.000 0.968 30 T HN 0.391 nan 8.240 nan 0.000 0.526 31 L N 2.637 123.859 121.223 -0.002 0.000 2.410 31 L HA 0.549 4.889 4.340 0.000 0.000 0.273 31 L C 0.806 177.676 176.870 0.000 0.000 1.144 31 L CA 1.518 56.357 54.840 -0.001 0.000 0.863 31 L CB -0.496 41.565 42.059 0.002 0.000 1.140 31 L HN 0.658 nan 8.230 nan 0.000 0.463 32 G N 4.467 113.266 108.800 -0.002 0.000 2.760 32 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 32 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 32 G C -1.767 173.128 174.900 -0.008 0.000 1.359 32 G CA -0.297 44.801 45.100 -0.003 0.000 0.861 32 G HN 0.622 nan 8.290 nan 0.000 0.541 33 P HA -0.052 nan 4.420 nan 0.000 0.218 33 P C 0.969 178.260 177.300 -0.014 0.000 1.148 33 P CA 1.489 64.578 63.100 -0.019 0.000 0.822 33 P CB 0.065 31.744 31.700 -0.034 0.000 0.784 34 K N 0.174 120.570 120.400 -0.007 0.000 2.493 34 K HA 0.251 4.571 4.320 0.000 0.000 0.207 34 K C 1.055 177.654 176.600 -0.001 0.000 1.033 34 K CA -0.208 56.078 56.287 -0.003 0.000 1.161 34 K CB 0.090 32.594 32.500 0.006 0.000 0.873 34 K HN 0.069 nan 8.250 nan 0.000 0.491 35 G N 1.661 110.459 108.800 -0.003 0.000 2.484 35 G HA2 0.003 3.963 3.960 0.000 0.000 0.235 35 G HA3 0.003 3.963 3.960 0.000 0.000 0.235 35 G C 0.183 175.081 174.900 -0.004 0.000 1.282 35 G CA -0.295 44.803 45.100 -0.003 0.000 0.857 35 G HN 0.083 nan 8.290 nan 0.000 0.571 36 R N 0.916 121.414 120.500 -0.004 0.000 2.553 36 R HA 0.225 4.565 4.340 0.000 0.000 0.263 36 R C 0.132 176.429 176.300 -0.005 0.000 1.066 36 R CA -0.774 55.324 56.100 -0.004 0.000 1.135 36 R CB 0.455 30.753 30.300 -0.003 0.000 1.148 36 R HN 0.653 nan 8.270 nan 0.000 0.558 37 N N -0.918 117.779 118.700 -0.005 0.000 2.515 37 N HA 0.331 5.071 4.740 0.000 0.000 0.279 37 N C -0.957 174.549 175.510 -0.007 0.000 1.164 37 N CA -0.399 52.647 53.050 -0.006 0.000 0.982 37 N CB 1.230 39.714 38.487 -0.006 0.000 1.170 37 N HN 0.079 nan 8.380 nan 0.000 0.474 38 V N 1.729 121.639 119.914 -0.008 0.000 2.588 38 V HA 0.334 4.454 4.120 0.000 0.000 0.304 38 V C -0.523 175.566 176.094 -0.009 0.000 1.042 38 V CA -0.809 61.486 62.300 -0.008 0.000 0.877 38 V CB 1.866 33.683 31.823 -0.010 0.000 0.996 38 V HN 0.324 nan 8.190 nan 0.000 0.425 39 V N 6.313 126.221 119.914 -0.009 0.000 2.407 39 V HA 0.479 4.599 4.120 0.000 0.000 0.278 39 V C -0.215 175.871 176.094 -0.012 0.000 1.037 39 V CA -0.430 61.864 62.300 -0.010 0.000 0.900 39 V CB 1.345 33.163 31.823 -0.008 0.000 0.983 39 V HN 0.621 nan 8.190 nan 0.000 0.459 40 L N 3.768 124.983 121.223 -0.014 0.000 2.305 40 L HA 0.515 4.855 4.340 0.000 0.000 0.284 40 L C -0.012 176.846 176.870 -0.020 0.000 1.013 40 L CA -0.607 54.223 54.840 -0.018 0.000 0.819 40 L CB 1.544 43.592 42.059 -0.018 0.000 1.227 40 L HN 0.509 nan 8.230 nan 0.000 0.417 41 D N 3.292 123.677 120.400 -0.026 0.000 2.400 41 D HA 0.180 4.820 4.640 0.000 0.000 0.238 41 D C -0.438 175.837 176.300 -0.042 0.000 1.157 41 D CA 0.438 54.419 54.000 -0.033 0.000 0.889 41 D CB 0.955 41.731 40.800 -0.039 0.000 1.199 41 D HN 0.364 nan 8.370 nan 0.000 0.436 42 K N 0.065 120.436 120.400 -0.048 0.000 2.375 42 K HA 0.199 4.519 4.320 0.000 0.000 0.249 42 K C 1.014 177.537 176.600 -0.128 0.000 0.942 42 K CA -0.563 55.687 56.287 -0.062 0.000 0.806 42 K CB 1.730 34.219 32.500 -0.017 0.000 1.227 42 K HN 0.388 nan 8.250 nan 0.000 0.430 43 S N 1.065 116.623 115.700 -0.238 0.000 2.423 43 S HA -0.014 4.456 4.470 0.000 0.000 0.231 43 S C 0.343 174.533 174.600 -0.683 0.000 1.014 43 S CA 0.753 58.637 58.200 -0.526 0.000 0.965 43 S CB -0.176 62.568 63.200 -0.760 0.000 0.785 43 S HN 0.376 nan 8.310 nan 0.000 0.495 44 F N 0.991 120.937 119.950 -0.006 0.000 2.569 44 F HA 0.693 5.220 4.527 -0.000 0.000 0.312 44 F C 0.893 176.690 175.800 -0.006 0.000 1.109 44 F CA -0.319 57.677 58.000 -0.006 0.000 0.919 44 F CB 1.519 40.516 39.000 -0.006 0.000 1.211 44 F HN 0.399 nan 8.300 nan 0.000 0.446 45 G N 0.985 109.900 108.800 0.191 0.000 2.681 45 G HA2 0.288 4.248 3.960 0.000 0.000 0.220 45 G HA3 0.288 4.248 3.960 0.000 0.000 0.220 45 G C -0.660 174.274 174.900 0.058 0.000 1.353 45 G CA -0.568 44.593 45.100 0.101 0.000 0.872 45 G HN 1.261 nan 8.290 nan 0.000 0.557 46 A N 0.763 123.607 122.820 0.039 0.000 2.371 46 A HA 0.728 5.048 4.320 0.000 0.000 0.257 46 A C -1.324 176.269 177.584 0.015 0.000 1.089 46 A CA -0.086 51.965 52.037 0.022 0.000 0.794 46 A CB -0.161 18.849 19.000 0.017 0.000 1.029 46 A HN 0.733 nan 8.150 nan 0.000 0.488 47 P HA 0.239 nan 4.420 nan 0.000 0.272 47 P C -0.229 177.071 177.300 -0.001 0.000 1.230 47 P CA 0.000 63.099 63.100 -0.002 0.000 0.788 47 P CB 0.396 32.093 31.700 -0.006 0.000 0.949 48 T N 2.105 116.656 114.554 -0.004 0.000 2.817 48 T HA 0.401 4.751 4.350 0.000 0.000 0.293 48 T C 0.306 175.003 174.700 -0.006 0.000 0.964 48 T CA -0.030 62.067 62.100 -0.004 0.000 1.085 48 T CB -0.136 68.728 68.868 -0.007 0.000 0.921 48 T HN 0.182 nan 8.240 nan 0.000 0.502 49 I N 2.956 123.523 120.570 -0.005 0.000 2.382 49 I HA 0.388 4.558 4.170 0.000 0.000 0.285 49 I C 0.390 176.503 176.117 -0.008 0.000 1.007 49 I CA -0.453 60.843 61.300 -0.006 0.000 1.142 49 I CB 1.628 39.625 38.000 -0.005 0.000 1.289 49 I HN 0.519 nan 8.210 nan 0.000 0.453 50 T N 4.593 119.141 114.554 -0.009 0.000 2.901 50 T HA 0.445 4.795 4.350 0.000 0.000 0.293 50 T C 0.060 174.754 174.700 -0.011 0.000 1.084 50 T CA -0.518 61.576 62.100 -0.011 0.000 1.008 50 T CB 1.754 70.615 68.868 -0.013 0.000 1.170 50 T HN 0.629 nan 8.240 nan 0.000 0.509 51 K N 1.402 121.795 120.400 -0.012 0.000 2.536 51 K HA 0.207 4.527 4.320 0.000 0.000 0.203 51 K C -0.842 175.749 176.600 -0.014 0.000 1.063 51 K CA -0.241 56.039 56.287 -0.012 0.000 1.063 51 K CB 0.582 33.076 32.500 -0.011 0.000 0.843 51 K HN 0.474 nan 8.250 nan 0.000 0.521 52 D N -0.079 120.312 120.400 -0.016 0.000 2.359 52 D HA 0.140 4.780 4.640 0.000 0.000 0.230 52 D C 1.257 177.546 176.300 -0.019 0.000 1.118 52 D CA -0.222 53.766 54.000 -0.019 0.000 0.844 52 D CB 1.329 42.116 40.800 -0.022 0.000 1.059 52 D HN 0.160 nan 8.370 nan 0.000 0.493 53 G N 2.456 111.246 108.800 -0.018 0.000 2.469 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 53 G C 1.462 176.350 174.900 -0.020 0.000 1.136 53 G CA 0.838 45.928 45.100 -0.017 0.000 0.759 53 G HN 0.486 nan 8.290 nan 0.000 0.562 54 V N 0.922 120.821 119.914 -0.025 0.000 2.358 54 V HA -0.168 3.952 4.120 0.000 0.000 0.246 54 V C 3.092 179.170 176.094 -0.026 0.000 1.047 54 V CA 2.151 64.435 62.300 -0.028 0.000 1.035 54 V CB -0.484 31.319 31.823 -0.034 0.000 0.658 54 V HN 0.374 nan 8.190 nan 0.000 0.452 55 S N -0.036 115.649 115.700 -0.025 0.000 2.383 55 S HA -0.173 4.297 4.470 0.000 0.000 0.229 55 S C 1.991 176.578 174.600 -0.021 0.000 1.030 55 S CA 1.567 59.753 58.200 -0.023 0.000 1.002 55 S CB -0.226 62.962 63.200 -0.020 0.000 0.829 55 S HN 0.404 nan 8.310 nan 0.000 0.467 56 V N 1.946 121.849 119.914 -0.019 0.000 2.270 56 V HA -0.154 3.966 4.120 0.000 0.000 0.245 56 V C 2.689 178.772 176.094 -0.019 0.000 1.043 56 V CA 1.614 63.903 62.300 -0.018 0.000 1.014 56 V CB -1.297 30.517 31.823 -0.015 0.000 0.645 56 V HN 0.533 nan 8.190 nan 0.000 0.447 57 A N -0.036 122.773 122.820 -0.019 0.000 1.917 57 A HA -0.265 4.055 4.320 0.000 0.000 0.219 57 A C 2.362 179.932 177.584 -0.023 0.000 1.182 57 A CA 1.946 53.971 52.037 -0.020 0.000 0.633 57 A CB -0.587 18.400 19.000 -0.022 0.000 0.819 57 A HN 0.488 nan 8.150 nan 0.000 0.448 58 R N -0.566 119.918 120.500 -0.026 0.000 2.127 58 R HA -0.127 4.214 4.340 0.000 0.000 0.238 58 R C 1.569 177.853 176.300 -0.027 0.000 1.134 58 R CA 1.375 57.458 56.100 -0.028 0.000 0.975 58 R CB -0.216 30.066 30.300 -0.030 0.000 0.865 58 R HN 0.524 nan 8.270 nan 0.000 0.447 59 E N 0.254 120.439 120.200 -0.025 0.000 2.371 59 E HA 0.004 4.354 4.350 0.000 0.000 0.194 59 E C 0.508 177.094 176.600 -0.024 0.000 1.012 59 E CA 0.262 56.647 56.400 -0.025 0.000 0.860 59 E CB 0.170 29.855 29.700 -0.024 0.000 0.811 59 E HN 0.164 nan 8.360 nan 0.000 0.502 60 I N 2.276 122.833 120.570 -0.022 0.000 2.505 60 I HA 0.098 4.268 4.170 0.000 0.000 0.287 60 I C 0.394 176.498 176.117 -0.021 0.000 1.104 60 I CA 0.326 61.614 61.300 -0.019 0.000 1.387 60 I CB -0.206 37.784 38.000 -0.016 0.000 1.404 60 I HN -0.045 nan 8.210 nan 0.000 0.528 61 E N 7.054 127.242 120.200 -0.021 0.000 2.304 61 E HA 0.541 4.891 4.350 0.000 0.000 0.277 61 E C -1.651 174.937 176.600 -0.020 0.000 0.898 61 E CA -0.620 55.766 56.400 -0.023 0.000 0.764 61 E CB 2.085 31.769 29.700 -0.027 0.000 1.216 61 E HN 0.440 nan 8.360 nan 0.000 0.419 62 L N 3.240 124.452 121.223 -0.019 0.000 2.334 62 L HA 0.392 4.732 4.340 0.000 0.000 0.272 62 L C 1.455 178.315 176.870 -0.016 0.000 1.020 62 L CA -0.512 54.321 54.840 -0.013 0.000 0.812 62 L CB 1.580 43.637 42.059 -0.004 0.000 1.264 62 L HN 0.752 nan 8.230 nan 0.000 0.439 63 E N 0.728 120.922 120.200 -0.010 0.000 2.028 63 E HA -0.173 4.177 4.350 0.000 0.000 0.191 63 E C 0.518 177.113 176.600 -0.009 0.000 0.988 63 E CA 0.565 56.959 56.400 -0.012 0.000 0.799 63 E CB 0.225 29.922 29.700 -0.005 0.000 0.755 63 E HN 0.675 nan 8.360 nan 0.000 0.447 64 D N 0.674 121.079 120.400 0.009 0.000 2.434 64 D HA -0.081 4.559 4.640 0.000 0.000 0.252 64 D C 0.678 176.976 176.300 -0.004 0.000 1.185 64 D CA 0.112 54.131 54.000 0.032 0.000 0.886 64 D CB 0.926 41.768 40.800 0.071 0.000 1.148 64 D HN 0.059 nan 8.370 nan 0.000 0.483 65 K N 3.661 124.019 120.400 -0.069 0.000 2.103 65 K HA -0.167 4.153 4.320 0.000 0.000 0.207 65 K C 1.922 178.348 176.600 -0.291 0.000 1.048 65 K CA 1.175 57.327 56.287 -0.225 0.000 0.930 65 K CB -0.318 31.953 32.500 -0.381 0.000 0.716 65 K HN 0.496 nan 8.250 nan 0.000 0.444 66 F N 1.664 121.601 119.950 -0.021 0.000 2.163 66 F HA -0.038 4.489 4.527 -0.000 0.000 0.297 66 F C 2.391 178.180 175.800 -0.020 0.000 1.094 66 F CA 0.961 58.946 58.000 -0.024 0.000 1.290 66 F CB -0.376 38.609 39.000 -0.025 0.000 1.017 66 F HN 0.085 nan 8.300 nan 0.000 0.483 67 E N -0.010 120.281 120.200 0.153 0.000 2.110 67 E HA -0.247 4.103 4.350 0.000 0.000 0.193 67 E C 1.802 178.423 176.600 0.034 0.000 0.988 67 E CA 1.245 57.693 56.400 0.080 0.000 0.804 67 E CB -0.305 29.432 29.700 0.061 0.000 0.745 67 E HN 0.292 nan 8.360 nan 0.000 0.458 68 N N 0.527 119.230 118.700 0.005 0.000 2.166 68 N HA -0.138 4.602 4.740 0.000 0.000 0.186 68 N C 1.700 177.196 175.510 -0.022 0.000 1.019 68 N CA 1.182 54.220 53.050 -0.019 0.000 0.856 68 N CB 0.040 38.500 38.487 -0.044 0.000 0.993 68 N HN 0.076 nan 8.380 nan 0.000 0.426 69 M N -0.791 118.792 119.600 -0.028 0.000 2.117 69 M HA -0.024 4.456 4.480 0.000 0.000 0.262 69 M C 2.182 178.485 176.300 0.004 0.000 1.065 69 M CA 1.677 56.963 55.300 -0.023 0.000 1.114 69 M CB -0.577 32.006 32.600 -0.028 0.000 1.361 69 M HN 0.310 nan 8.290 nan 0.000 0.408 70 G N -0.106 108.709 108.800 0.025 0.000 2.418 70 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 70 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 70 G C 1.614 176.521 174.900 0.013 0.000 1.158 70 G CA 1.035 46.150 45.100 0.025 0.000 0.771 70 G HN 0.543 nan 8.290 nan 0.000 0.545 71 A N 0.108 122.932 122.820 0.007 0.000 1.873 71 A HA -0.055 4.265 4.320 0.000 0.000 0.215 71 A C 2.413 179.993 177.584 -0.006 0.000 1.186 71 A CA 1.925 53.962 52.037 0.000 0.000 0.616 71 A CB -0.342 18.657 19.000 -0.003 0.000 0.823 71 A HN 0.307 nan 8.150 nan 0.000 0.442 72 Q N -0.557 119.236 119.800 -0.011 0.000 2.167 72 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 72 Q C 2.102 178.094 176.000 -0.012 0.000 0.970 72 Q CA 1.375 57.168 55.803 -0.017 0.000 0.855 72 Q CB -0.551 28.172 28.738 -0.024 0.000 0.911 72 Q HN 0.778 nan 8.270 nan 0.000 0.438 73 M N -0.435 119.162 119.600 -0.005 0.000 2.077 73 M HA -0.116 4.364 4.480 0.000 0.000 0.261 73 M C 2.242 178.545 176.300 0.004 0.000 1.070 73 M CA 1.175 56.476 55.300 0.001 0.000 1.125 73 M CB -0.426 32.179 32.600 0.009 0.000 1.339 73 M HN 0.069 nan 8.290 nan 0.000 0.409 74 V N 0.223 120.141 119.914 0.006 0.000 2.759 74 V HA -0.209 3.911 4.120 0.000 0.000 0.256 74 V C 2.023 178.117 176.094 -0.000 0.000 1.080 74 V CA 1.751 64.057 62.300 0.009 0.000 1.101 74 V CB -0.476 31.354 31.823 0.012 0.000 0.698 74 V HN 0.405 nan 8.190 nan 0.000 0.477 75 K N -0.303 120.092 120.400 -0.009 0.000 2.209 75 K HA -0.128 4.192 4.320 0.000 0.000 0.204 75 K C 2.040 178.622 176.600 -0.031 0.000 1.048 75 K CA 1.278 57.553 56.287 -0.019 0.000 0.940 75 K CB -0.020 32.467 32.500 -0.022 0.000 0.729 75 K HN 0.443 nan 8.250 nan 0.000 0.451 76 E N 0.076 120.260 120.200 -0.027 0.000 2.268 76 E HA -0.130 4.220 4.350 0.000 0.000 0.195 76 E C 1.858 178.419 176.600 -0.065 0.000 0.995 76 E CA 0.647 57.021 56.400 -0.043 0.000 0.836 76 E CB 0.042 29.729 29.700 -0.022 0.000 0.763 76 E HN 0.109 nan 8.360 nan 0.000 0.491 77 V N 1.455 121.353 119.914 -0.027 0.000 2.237 77 V HA -0.270 3.851 4.120 0.000 0.000 0.245 77 V C 2.469 178.523 176.094 -0.066 0.000 1.046 77 V CA 1.940 64.235 62.300 -0.008 0.000 1.007 77 V CB -0.919 30.928 31.823 0.040 0.000 0.638 77 V HN 0.255 nan 8.190 nan 0.000 0.445 78 A N 0.860 123.653 122.820 -0.045 0.000 1.865 78 A HA -0.266 4.054 4.320 0.000 0.000 0.217 78 A C 2.562 180.089 177.584 -0.096 0.000 1.191 78 A CA 2.881 54.887 52.037 -0.053 0.000 0.623 78 A CB -1.043 17.936 19.000 -0.034 0.000 0.826 78 A HN 0.710 nan 8.150 nan 0.000 0.444 79 S N 0.090 115.728 115.700 -0.103 0.000 2.370 79 S HA -0.239 4.231 4.470 0.000 0.000 0.226 79 S C 1.879 176.361 174.600 -0.197 0.000 1.033 79 S CA 1.660 59.789 58.200 -0.118 0.000 1.011 79 S CB -0.439 62.706 63.200 -0.092 0.000 0.852 79 S HN 0.624 nan 8.310 nan 0.000 0.457 80 K N 1.686 121.887 120.400 -0.330 0.000 2.057 80 K HA 0.127 4.447 4.320 0.000 0.000 0.206 80 K C 2.611 178.781 176.600 -0.718 0.000 1.050 80 K CA 1.115 57.023 56.287 -0.631 0.000 0.935 80 K CB -0.557 31.299 32.500 -1.073 0.000 0.715 80 K HN 0.481 nan 8.250 nan 0.000 0.439 81 A N 1.738 124.233 122.820 -0.542 0.000 1.972 81 A HA -0.220 4.100 4.320 0.000 0.000 0.219 81 A C 1.927 179.471 177.584 -0.067 0.000 1.169 81 A CA 1.825 53.772 52.037 -0.150 0.000 0.635 81 A CB -0.590 18.426 19.000 0.027 0.000 0.810 81 A HN 0.265 nan 8.150 nan 0.000 0.446 82 N N 0.461 119.103 118.700 -0.097 0.000 2.080 82 N HA -0.143 4.597 4.740 0.000 0.000 0.189 82 N C 1.186 176.675 175.510 -0.034 0.000 1.036 82 N CA 1.800 54.819 53.050 -0.052 0.000 0.846 82 N CB -0.340 38.111 38.487 -0.061 0.000 1.015 82 N HN 0.378 nan 8.380 nan 0.000 0.423 83 D N -0.157 120.200 120.400 -0.071 0.000 2.149 83 D HA -0.100 4.540 4.640 0.000 0.000 0.198 83 D C 1.593 177.891 176.300 -0.004 0.000 0.990 83 D CA 1.261 55.235 54.000 -0.043 0.000 0.839 83 D CB -0.336 40.419 40.800 -0.076 0.000 0.948 83 D HN 0.437 nan 8.370 nan 0.000 0.460 84 A N 0.240 123.060 122.820 -0.000 0.000 1.930 84 A HA 0.271 4.591 4.320 0.000 0.000 0.215 84 A C 2.013 179.652 177.584 0.091 0.000 1.176 84 A CA 1.655 53.738 52.037 0.077 0.000 0.632 84 A CB 0.081 19.201 19.000 0.201 0.000 0.819 84 A HN 0.228 nan 8.150 nan 0.000 0.445 85 A N -2.764 120.118 122.820 0.103 0.000 2.498 85 A HA 0.470 4.790 4.320 0.000 0.000 0.238 85 A C 1.561 179.283 177.584 0.231 0.000 1.225 85 A CA 1.040 53.158 52.037 0.134 0.000 0.978 85 A CB -0.331 18.737 19.000 0.114 0.000 1.142 85 A HN 1.834 nan 8.150 nan 0.000 0.552 86 G N -0.265 108.624 108.800 0.149 0.000 2.225 86 G HA2 -0.158 3.802 3.960 0.000 0.000 0.267 86 G HA3 -0.158 3.802 3.960 0.000 0.000 0.267 86 G C -0.201 174.661 174.900 -0.063 0.000 1.024 86 G CA 0.931 46.057 45.100 0.044 0.000 0.784 86 G HN 0.884 nan 8.290 nan 0.000 0.507 87 D N -2.932 117.473 120.400 0.008 0.000 2.742 87 D HA 0.555 5.195 4.640 0.000 0.000 0.262 87 D C 0.756 177.066 176.300 0.017 0.000 1.240 87 D CA 1.264 55.260 54.000 -0.007 0.000 0.752 87 D CB 0.114 40.919 40.800 0.008 0.000 1.290 87 D HN 1.412 nan 8.370 nan 0.000 0.420 88 G N 0.428 109.234 108.800 0.010 0.000 2.160 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 88 G C 0.957 175.868 174.900 0.018 0.000 1.022 88 G CA 1.680 46.792 45.100 0.020 0.000 0.741 88 G HN 0.976 nan 8.290 nan 0.000 0.508 89 T N -3.679 110.876 114.554 0.002 0.000 2.904 89 T HA -0.038 4.312 4.350 0.000 0.000 0.267 89 T C 2.229 176.930 174.700 0.001 0.000 1.059 89 T CA 2.379 64.477 62.100 -0.004 0.000 1.137 89 T CB -0.317 68.538 68.868 -0.021 0.000 0.879 89 T HN 0.282 nan 8.240 nan 0.000 0.467 90 T N 1.889 116.443 114.554 -0.000 0.000 2.812 90 T HA -0.047 4.303 4.350 0.000 0.000 0.264 90 T C 2.226 176.931 174.700 0.009 0.000 1.042 90 T CA 1.712 63.813 62.100 0.001 0.000 1.140 90 T CB -0.891 67.976 68.868 -0.002 0.000 0.870 90 T HN 0.462 nan 8.240 nan 0.000 0.445 91 T N 2.143 116.704 114.554 0.013 0.000 2.720 91 T HA -0.077 4.273 4.350 0.000 0.000 0.268 91 T C 2.382 177.097 174.700 0.026 0.000 1.037 91 T CA 1.266 63.377 62.100 0.019 0.000 1.144 91 T CB -0.554 68.327 68.868 0.022 0.000 0.864 91 T HN 0.429 nan 8.240 nan 0.000 0.444 92 A N 1.099 123.939 122.820 0.033 0.000 1.933 92 A HA -0.123 4.197 4.320 0.000 0.000 0.218 92 A C 2.548 180.154 177.584 0.037 0.000 1.175 92 A CA 2.069 54.135 52.037 0.047 0.000 0.628 92 A CB -1.138 17.901 19.000 0.065 0.000 0.814 92 A HN 0.486 nan 8.150 nan 0.000 0.444 93 T N -0.281 114.286 114.554 0.023 0.000 2.777 93 T HA -0.106 4.244 4.350 0.000 0.000 0.266 93 T C 2.006 176.715 174.700 0.016 0.000 1.040 93 T CA 1.740 63.850 62.100 0.017 0.000 1.141 93 T CB -0.632 68.240 68.868 0.007 0.000 0.868 93 T HN 0.646 nan 8.240 nan 0.000 0.444 94 V N 0.475 120.397 119.914 0.014 0.000 2.515 94 V HA -0.010 4.110 4.120 0.000 0.000 0.250 94 V C 2.188 178.291 176.094 0.015 0.000 1.058 94 V CA 1.370 63.677 62.300 0.013 0.000 1.064 94 V CB -0.992 30.837 31.823 0.010 0.000 0.675 94 V HN 0.437 nan 8.190 nan 0.000 0.461 95 L N 0.629 121.864 121.223 0.020 0.000 2.056 95 L HA -0.005 4.335 4.340 0.000 0.000 0.207 95 L C 3.048 179.931 176.870 0.022 0.000 1.078 95 L CA 1.652 56.505 54.840 0.021 0.000 0.749 95 L CB -0.864 41.211 42.059 0.026 0.000 0.901 95 L HN 0.444 nan 8.230 nan 0.000 0.433 96 A N -0.462 122.374 122.820 0.026 0.000 1.877 96 A HA -0.292 4.028 4.320 0.000 0.000 0.216 96 A C 2.267 179.862 177.584 0.020 0.000 1.186 96 A CA 1.904 53.957 52.037 0.027 0.000 0.620 96 A CB -0.633 18.386 19.000 0.032 0.000 0.822 96 A HN 0.506 nan 8.150 nan 0.000 0.443 97 Q N -0.434 119.375 119.800 0.016 0.000 2.084 97 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 97 Q C 2.147 178.154 176.000 0.012 0.000 0.978 97 Q CA 1.767 57.578 55.803 0.013 0.000 0.844 97 Q CB -0.374 28.370 28.738 0.010 0.000 0.898 97 Q HN 0.578 nan 8.270 nan 0.000 0.426 98 A N 0.791 123.618 122.820 0.012 0.000 1.902 98 A HA -0.155 4.165 4.320 0.000 0.000 0.217 98 A C 1.984 179.574 177.584 0.010 0.000 1.181 98 A CA 1.441 53.484 52.037 0.010 0.000 0.623 98 A CB -0.589 18.417 19.000 0.010 0.000 0.818 98 A HN 0.500 nan 8.150 nan 0.000 0.443 99 I N -0.635 119.942 120.570 0.012 0.000 2.233 99 I HA -0.190 3.980 4.170 0.000 0.000 0.243 99 I C 2.274 178.398 176.117 0.012 0.000 1.093 99 I CA 1.072 62.380 61.300 0.012 0.000 1.380 99 I CB -0.336 37.672 38.000 0.014 0.000 1.067 99 I HN 0.266 nan 8.210 nan 0.000 0.413 100 I N 0.489 121.067 120.570 0.013 0.000 2.179 100 I HA -0.277 3.893 4.170 0.000 0.000 0.242 100 I C 2.591 178.714 176.117 0.011 0.000 1.088 100 I CA 1.553 62.861 61.300 0.013 0.000 1.357 100 I CB -0.597 37.412 38.000 0.015 0.000 1.051 100 I HN 0.233 nan 8.210 nan 0.000 0.409 101 T N 0.258 114.818 114.554 0.010 0.000 2.622 101 T HA -0.175 4.175 4.350 0.000 0.000 0.266 101 T C 1.836 176.540 174.700 0.007 0.000 1.047 101 T CA 1.384 63.489 62.100 0.008 0.000 1.159 101 T CB -0.195 68.677 68.868 0.007 0.000 0.863 101 T HN 0.284 nan 8.240 nan 0.000 0.422 102 E N 0.603 120.807 120.200 0.007 0.000 2.106 102 E HA -0.009 4.341 4.350 0.000 0.000 0.192 102 E C 2.524 179.128 176.600 0.007 0.000 0.984 102 E CA 1.004 57.407 56.400 0.006 0.000 0.806 102 E CB -0.816 28.888 29.700 0.006 0.000 0.750 102 E HN 0.573 nan 8.360 nan 0.000 0.458 103 G N 1.274 110.079 108.800 0.008 0.000 2.404 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 103 G C 1.724 176.629 174.900 0.008 0.000 1.174 103 G CA 0.366 45.471 45.100 0.008 0.000 0.780 103 G HN 0.175 nan 8.290 nan 0.000 0.537 104 L N -0.168 121.060 121.223 0.009 0.000 2.131 104 L HA -0.032 4.308 4.340 0.000 0.000 0.210 104 L C 2.941 179.815 176.870 0.006 0.000 1.092 104 L CA 1.001 55.846 54.840 0.008 0.000 0.759 104 L CB -0.287 41.777 42.059 0.008 0.000 0.903 104 L HN 0.205 nan 8.230 nan 0.000 0.435 105 K N 0.121 120.524 120.400 0.006 0.000 2.026 105 K HA -0.154 4.166 4.320 0.000 0.000 0.208 105 K C 2.238 178.840 176.600 0.004 0.000 1.048 105 K CA 1.424 57.714 56.287 0.004 0.000 0.929 105 K CB -0.197 32.305 32.500 0.004 0.000 0.713 105 K HN 0.268 nan 8.250 nan 0.000 0.439 106 A N 0.849 123.672 122.820 0.005 0.000 1.933 106 A HA -0.121 4.199 4.320 0.000 0.000 0.218 106 A C 2.297 179.884 177.584 0.005 0.000 1.175 106 A CA 1.356 53.396 52.037 0.005 0.000 0.628 106 A CB -0.564 18.439 19.000 0.005 0.000 0.814 106 A HN 0.089 nan 8.150 nan 0.000 0.444 107 V N -0.217 119.701 119.914 0.007 0.000 2.295 107 V HA -0.244 3.876 4.120 0.000 0.000 0.246 107 V C 3.045 179.143 176.094 0.007 0.000 1.049 107 V CA 1.909 64.214 62.300 0.008 0.000 1.024 107 V CB -1.156 30.672 31.823 0.010 0.000 0.648 107 V HN 0.610 nan 8.190 nan 0.000 0.447 108 A N -0.059 122.764 122.820 0.006 0.000 1.972 108 A HA -0.059 4.261 4.320 0.000 0.000 0.219 108 A C 2.237 179.822 177.584 0.003 0.000 1.169 108 A CA 1.762 53.802 52.037 0.004 0.000 0.635 108 A CB -0.590 18.412 19.000 0.003 0.000 0.810 108 A HN 0.598 nan 8.150 nan 0.000 0.446 109 A N -1.902 120.920 122.820 0.003 0.000 2.235 109 A HA 0.393 4.713 4.320 0.000 0.000 0.208 109 A C 1.782 179.368 177.584 0.002 0.000 1.172 109 A CA 1.268 53.307 52.037 0.002 0.000 0.786 109 A CB -0.897 18.105 19.000 0.002 0.000 0.804 109 A HN 1.857 nan 8.150 nan 0.000 0.479 110 G N -1.983 106.819 108.800 0.003 0.000 2.176 110 G HA2 -0.233 3.728 3.960 0.000 0.000 0.232 110 G HA3 -0.233 3.728 3.960 0.000 0.000 0.232 110 G C 0.212 175.115 174.900 0.004 0.000 0.986 110 G CA 0.208 45.309 45.100 0.003 0.000 0.643 110 G HN 0.385 nan 8.290 nan 0.000 0.522 111 M N 0.756 120.359 119.600 0.004 0.000 2.240 111 M HA 0.222 4.702 4.480 0.000 0.000 0.333 111 M C 0.778 177.082 176.300 0.006 0.000 1.110 111 M CA -0.447 54.856 55.300 0.005 0.000 1.173 111 M CB 0.343 32.946 32.600 0.004 0.000 1.458 111 M HN 0.168 nan 8.290 nan 0.000 0.458 112 N N 2.665 121.368 118.700 0.006 0.000 2.438 112 N HA 0.067 4.807 4.740 0.000 0.000 0.267 112 N C -2.095 173.420 175.510 0.008 0.000 1.222 112 N CA -1.208 51.846 53.050 0.007 0.000 0.930 112 N CB 1.017 39.507 38.487 0.006 0.000 1.083 112 N HN 0.286 nan 8.380 nan 0.000 0.476 113 P HA -0.136 nan 4.420 nan 0.000 0.215 113 P C 1.644 178.950 177.300 0.010 0.000 1.153 113 P CA 1.369 64.475 63.100 0.011 0.000 0.853 113 P CB 0.206 31.914 31.700 0.015 0.000 0.788 114 M N -0.892 118.715 119.600 0.010 0.000 2.159 114 M HA -0.128 4.352 4.480 0.000 0.000 0.263 114 M C 1.422 177.726 176.300 0.007 0.000 1.063 114 M CA 1.623 56.928 55.300 0.009 0.000 1.110 114 M CB -1.669 30.936 32.600 0.009 0.000 1.374 114 M HN -0.003 nan 8.290 nan 0.000 0.411 115 D N 0.314 120.717 120.400 0.006 0.000 2.194 115 D HA 0.010 4.650 4.640 0.000 0.000 0.204 115 D C 2.331 178.634 176.300 0.004 0.000 0.964 115 D CA 0.786 54.788 54.000 0.005 0.000 0.846 115 D CB -0.007 40.795 40.800 0.004 0.000 0.962 115 D HN 0.321 nan 8.370 nan 0.000 0.490 116 L N 0.811 122.038 121.223 0.005 0.000 2.046 116 L HA -0.171 4.169 4.340 0.000 0.000 0.208 116 L C 2.520 179.393 176.870 0.005 0.000 1.077 116 L CA 1.150 55.993 54.840 0.005 0.000 0.747 116 L CB -0.297 41.766 42.059 0.007 0.000 0.896 116 L HN -0.034 nan 8.230 nan 0.000 0.432 117 K N 0.422 120.825 120.400 0.006 0.000 2.057 117 K HA -0.232 4.088 4.320 0.000 0.000 0.207 117 K C 2.328 178.929 176.600 0.002 0.000 1.049 117 K CA 1.343 57.633 56.287 0.005 0.000 0.931 117 K CB -0.046 32.458 32.500 0.006 0.000 0.714 117 K HN 0.053 nan 8.250 nan 0.000 0.440 118 R N -0.209 120.293 120.500 0.002 0.000 2.081 118 R HA -0.096 4.244 4.340 0.000 0.000 0.235 118 R C 2.299 178.598 176.300 -0.000 0.000 1.131 118 R CA 1.828 57.929 56.100 0.000 0.000 0.960 118 R CB -0.610 29.691 30.300 0.001 0.000 0.856 118 R HN 0.413 nan 8.270 nan 0.000 0.436 119 G N 0.668 109.468 108.800 0.001 0.000 2.418 119 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 119 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 119 G C 1.441 176.341 174.900 -0.000 0.000 1.158 119 G CA 0.837 45.937 45.100 0.001 0.000 0.771 119 G HN 0.275 nan 8.290 nan 0.000 0.545 120 I N 0.933 121.503 120.570 0.000 0.000 2.226 120 I HA -0.128 4.042 4.170 0.000 0.000 0.245 120 I C 2.266 178.381 176.117 -0.004 0.000 1.100 120 I CA 1.152 62.452 61.300 -0.000 0.000 1.374 120 I CB -0.160 37.841 38.000 0.002 0.000 1.057 120 I HN 0.039 nan 8.210 nan 0.000 0.413 121 D N 0.817 121.214 120.400 -0.005 0.000 2.117 121 D HA -0.213 4.427 4.640 0.000 0.000 0.197 121 D C 2.065 178.358 176.300 -0.011 0.000 0.987 121 D CA 1.201 55.195 54.000 -0.010 0.000 0.829 121 D CB -0.192 40.602 40.800 -0.010 0.000 0.961 121 D HN 0.288 nan 8.370 nan 0.000 0.460 122 K N 0.721 121.117 120.400 -0.007 0.000 2.026 122 K HA -0.088 4.232 4.320 0.000 0.000 0.208 122 K C 2.046 178.642 176.600 -0.006 0.000 1.048 122 K CA 1.272 57.556 56.287 -0.006 0.000 0.929 122 K CB -0.051 32.447 32.500 -0.004 0.000 0.713 122 K HN 0.005 nan 8.250 nan 0.000 0.439 123 A N 0.635 123.452 122.820 -0.005 0.000 1.908 123 A HA -0.124 4.196 4.320 0.000 0.000 0.218 123 A C 2.220 179.800 177.584 -0.006 0.000 1.181 123 A CA 1.756 53.791 52.037 -0.003 0.000 0.627 123 A CB -0.623 18.376 19.000 -0.001 0.000 0.818 123 A HN 0.197 nan 8.150 nan 0.000 0.445 124 V N -0.647 119.261 119.914 -0.010 0.000 2.453 124 V HA -0.188 3.932 4.120 0.000 0.000 0.247 124 V C 2.712 178.795 176.094 -0.019 0.000 1.048 124 V CA 2.337 64.628 62.300 -0.015 0.000 1.049 124 V CB -1.148 30.662 31.823 -0.023 0.000 0.672 124 V HN 0.596 nan 8.190 nan 0.000 0.457 125 T N 0.224 114.767 114.554 -0.019 0.000 2.652 125 T HA -0.182 4.168 4.350 0.000 0.000 0.267 125 T C 1.948 176.640 174.700 -0.013 0.000 1.039 125 T CA 1.868 63.957 62.100 -0.019 0.000 1.153 125 T CB -0.249 68.610 68.868 -0.016 0.000 0.863 125 T HN 0.281 nan 8.240 nan 0.000 0.428 126 V N 1.584 121.493 119.914 -0.009 0.000 2.427 126 V HA -0.130 3.990 4.120 0.000 0.000 0.248 126 V C 2.815 178.906 176.094 -0.004 0.000 1.051 126 V CA 1.536 63.833 62.300 -0.005 0.000 1.048 126 V CB -1.155 30.666 31.823 -0.003 0.000 0.666 126 V HN 0.523 nan 8.190 nan 0.000 0.456 127 A N -0.230 122.587 122.820 -0.005 0.000 1.933 127 A HA -0.139 4.181 4.320 0.000 0.000 0.218 127 A C 2.379 179.961 177.584 -0.004 0.000 1.175 127 A CA 1.918 53.954 52.037 -0.002 0.000 0.628 127 A CB -0.576 18.423 19.000 -0.002 0.000 0.814 127 A HN 0.341 nan 8.150 nan 0.000 0.444 128 V N 0.055 119.963 119.914 -0.010 0.000 2.427 128 V HA -0.246 3.874 4.120 0.000 0.000 0.248 128 V C 2.373 178.463 176.094 -0.007 0.000 1.051 128 V CA 2.224 64.517 62.300 -0.012 0.000 1.048 128 V CB -0.776 31.034 31.823 -0.022 0.000 0.666 128 V HN 0.644 nan 8.190 nan 0.000 0.456 129 E N -0.103 120.093 120.200 -0.006 0.000 2.051 129 E HA -0.267 4.083 4.350 0.000 0.000 0.192 129 E C 2.238 178.839 176.600 0.000 0.000 0.991 129 E CA 1.361 57.759 56.400 -0.004 0.000 0.799 129 E CB -0.134 29.564 29.700 -0.003 0.000 0.748 129 E HN 0.499 nan 8.360 nan 0.000 0.449 130 E N 0.799 121.000 120.200 0.001 0.000 2.153 130 E HA -0.169 4.181 4.350 0.000 0.000 0.194 130 E C 1.774 178.378 176.600 0.007 0.000 0.988 130 E CA 0.503 56.906 56.400 0.005 0.000 0.811 130 E CB -0.088 29.616 29.700 0.006 0.000 0.746 130 E HN 0.099 nan 8.360 nan 0.000 0.466 131 L N 0.692 121.918 121.223 0.005 0.000 2.093 131 L HA -0.054 4.286 4.340 0.000 0.000 0.208 131 L C 1.850 178.724 176.870 0.007 0.000 1.085 131 L CA 1.768 56.612 54.840 0.007 0.000 0.755 131 L CB -0.308 41.754 42.059 0.005 0.000 0.904 131 L HN 0.016 nan 8.230 nan 0.000 0.435 132 K N -0.946 119.456 120.400 0.004 0.000 2.097 132 K HA -0.084 4.236 4.320 0.000 0.000 0.206 132 K C 2.037 178.640 176.600 0.006 0.000 1.049 132 K CA 1.174 57.463 56.287 0.004 0.000 0.933 132 K CB -0.282 32.219 32.500 0.002 0.000 0.717 132 K HN 0.403 nan 8.250 nan 0.000 0.442 133 A N 1.255 124.079 122.820 0.006 0.000 1.930 133 A HA -0.083 4.237 4.320 0.000 0.000 0.217 133 A C 1.974 179.564 177.584 0.010 0.000 1.175 133 A CA 1.122 53.163 52.037 0.007 0.000 0.627 133 A CB -0.432 18.572 19.000 0.007 0.000 0.815 133 A HN 0.160 nan 8.150 nan 0.000 0.443 134 L N -0.383 120.847 121.223 0.012 0.000 2.492 134 L HA 0.051 4.391 4.340 0.000 0.000 0.223 134 L C 1.303 178.182 176.870 0.015 0.000 1.132 134 L CA -0.035 54.814 54.840 0.015 0.000 0.850 134 L CB -0.303 41.767 42.059 0.018 0.000 0.966 134 L HN 0.300 nan 8.230 nan 0.000 0.454 135 S N 0.219 115.926 115.700 0.012 0.000 2.549 135 S HA 0.186 4.656 4.470 0.000 0.000 0.286 135 S C -0.142 174.464 174.600 0.011 0.000 1.314 135 S CA -0.400 57.807 58.200 0.012 0.000 1.062 135 S CB 0.765 63.971 63.200 0.010 0.000 0.865 135 S HN -0.040 nan 8.310 nan 0.000 0.498 136 V N 8.240 128.161 119.914 0.012 0.000 2.398 136 V HA 0.382 4.502 4.120 0.000 0.000 0.286 136 V C -2.051 174.048 176.094 0.009 0.000 1.026 136 V CA -1.856 60.450 62.300 0.011 0.000 0.868 136 V CB 1.370 33.200 31.823 0.012 0.000 0.982 136 V HN 0.769 nan 8.190 nan 0.000 0.443 137 P HA 0.121 nan 4.420 nan 0.000 0.270 137 P C -0.530 176.773 177.300 0.005 0.000 1.223 137 P CA -0.205 62.898 63.100 0.006 0.000 0.785 137 P CB 0.453 32.156 31.700 0.005 0.000 0.923 138 C N 2.070 121.373 119.300 0.004 0.000 3.445 138 C HA 0.398 4.858 4.460 0.000 0.000 0.213 138 C C 1.231 176.222 174.990 0.001 0.000 1.319 138 C CA 0.103 59.123 59.018 0.003 0.000 1.402 138 C CB -1.541 26.201 27.740 0.003 0.000 1.819 138 C HN 0.528 nan 8.230 nan 0.000 0.491 139 S N 1.075 116.776 115.700 0.002 0.000 2.517 139 S HA 0.078 4.548 4.470 0.000 0.000 0.228 139 S C 0.580 175.180 174.600 0.001 0.000 1.060 139 S CA 0.245 58.445 58.200 0.001 0.000 0.937 139 S CB -0.110 63.091 63.200 0.002 0.000 0.840 139 S HN 0.939 nan 8.310 nan 0.000 0.546 140 D N 1.815 122.216 120.400 0.002 0.000 2.360 140 D HA 0.080 4.720 4.640 0.000 0.000 0.242 140 D C 0.959 177.260 176.300 0.001 0.000 1.184 140 D CA 0.369 54.370 54.000 0.001 0.000 0.930 140 D CB 0.913 41.714 40.800 0.002 0.000 1.161 140 D HN 0.268 nan 8.370 nan 0.000 0.447 141 S N 0.312 116.013 115.700 0.001 0.000 2.442 141 S HA -0.228 4.242 4.470 0.000 0.000 0.236 141 S C 1.682 176.283 174.600 0.002 0.000 1.007 141 S CA 0.874 59.074 58.200 0.001 0.000 0.965 141 S CB -0.297 62.904 63.200 0.001 0.000 0.773 141 S HN 0.633 nan 8.310 nan 0.000 0.504 142 K N 1.735 122.136 120.400 0.002 0.000 2.025 142 K HA 0.023 4.343 4.320 0.000 0.000 0.207 142 K C 2.357 178.959 176.600 0.003 0.000 1.049 142 K CA 1.118 57.407 56.287 0.003 0.000 0.933 142 K CB -0.643 31.858 32.500 0.003 0.000 0.714 142 K HN 0.408 nan 8.250 nan 0.000 0.438 143 A N 1.624 124.446 122.820 0.003 0.000 1.877 143 A HA -0.134 4.186 4.320 0.000 0.000 0.216 143 A C 2.112 179.698 177.584 0.004 0.000 1.186 143 A CA 1.555 53.594 52.037 0.004 0.000 0.620 143 A CB -0.657 18.346 19.000 0.004 0.000 0.822 143 A HN 0.365 nan 8.150 nan 0.000 0.443 144 I N -0.167 120.405 120.570 0.003 0.000 2.208 144 I HA -0.333 3.837 4.170 0.000 0.000 0.245 144 I C 2.948 179.067 176.117 0.003 0.000 1.097 144 I CA 1.163 62.464 61.300 0.002 0.000 1.363 144 I CB -0.399 37.601 38.000 0.000 0.000 1.051 144 I HN 0.387 nan 8.210 nan 0.000 0.413 145 A N 0.158 122.980 122.820 0.003 0.000 1.873 145 A HA -0.241 4.079 4.320 0.000 0.000 0.215 145 A C 2.267 179.853 177.584 0.004 0.000 1.186 145 A CA 1.469 53.508 52.037 0.003 0.000 0.616 145 A CB -0.603 18.398 19.000 0.002 0.000 0.823 145 A HN 0.437 nan 8.150 nan 0.000 0.442 146 Q N -0.488 119.315 119.800 0.004 0.000 2.030 146 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 146 Q C 2.191 178.194 176.000 0.005 0.000 0.986 146 Q CA 1.927 57.732 55.803 0.004 0.000 0.843 146 Q CB -0.422 28.319 28.738 0.004 0.000 0.904 146 Q HN 0.477 nan 8.270 nan 0.000 0.420 147 V N 0.405 120.322 119.914 0.006 0.000 2.287 147 V HA -0.252 3.868 4.120 0.000 0.000 0.248 147 V C 2.223 178.322 176.094 0.009 0.000 1.053 147 V CA 2.034 64.339 62.300 0.008 0.000 1.027 147 V CB -1.281 30.547 31.823 0.009 0.000 0.646 147 V HN 0.584 nan 8.190 nan 0.000 0.447 148 G N -0.524 108.281 108.800 0.009 0.000 2.440 148 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 148 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 148 G C 1.682 176.587 174.900 0.008 0.000 1.154 148 G CA 1.604 46.710 45.100 0.010 0.000 0.767 148 G HN 0.478 nan 8.290 nan 0.000 0.552 149 T N 1.513 116.070 114.554 0.005 0.000 2.652 149 T HA -0.102 4.248 4.350 0.000 0.000 0.267 149 T C 2.382 177.083 174.700 0.002 0.000 1.039 149 T CA 1.209 63.311 62.100 0.003 0.000 1.153 149 T CB -0.238 68.631 68.868 0.002 0.000 0.863 149 T HN 0.247 nan 8.240 nan 0.000 0.428 150 I N 1.347 121.919 120.570 0.003 0.000 2.208 150 I HA -0.185 3.985 4.170 0.000 0.000 0.245 150 I C 2.461 178.580 176.117 0.002 0.000 1.097 150 I CA 1.138 62.438 61.300 0.001 0.000 1.363 150 I CB -0.384 37.617 38.000 0.002 0.000 1.051 150 I HN 0.199 nan 8.210 nan 0.000 0.413 151 S N 0.468 116.172 115.700 0.007 0.000 2.515 151 S HA 0.081 4.551 4.470 0.000 0.000 0.231 151 S C 1.605 176.209 174.600 0.008 0.000 0.987 151 S CA 0.831 59.037 58.200 0.011 0.000 0.936 151 S CB 0.001 63.213 63.200 0.021 0.000 0.766 151 S HN 0.509 nan 8.310 nan 0.000 0.528 152 A N 1.426 124.250 122.820 0.005 0.000 2.507 152 A HA 0.452 4.772 4.320 0.000 0.000 0.270 152 A C 0.632 178.216 177.584 -0.001 0.000 1.318 152 A CA -0.337 51.702 52.037 0.003 0.000 0.924 152 A CB -0.551 18.451 19.000 0.005 0.000 1.061 152 A HN 0.379 nan 8.150 nan 0.000 0.516 153 N N -0.489 118.209 118.700 -0.003 0.000 2.783 153 N HA -0.216 4.524 4.740 0.000 0.000 0.247 153 N C 0.195 175.701 175.510 -0.006 0.000 1.089 153 N CA 1.089 54.135 53.050 -0.006 0.000 0.690 153 N CB -1.921 36.562 38.487 -0.007 0.000 0.991 153 N HN 0.502 nan 8.380 nan 0.000 0.552 154 S N -1.597 114.101 115.700 -0.005 0.000 3.490 154 S HA -0.225 4.245 4.470 0.000 0.000 0.301 154 S C -0.352 174.247 174.600 -0.003 0.000 1.233 154 S CA 0.783 58.981 58.200 -0.004 0.000 0.914 154 S CB -1.059 62.137 63.200 -0.007 0.000 1.047 154 S HN 0.732 nan 8.310 nan 0.000 0.602 155 D N 1.620 122.019 120.400 -0.002 0.000 2.483 155 D HA 0.218 4.858 4.640 0.000 0.000 0.220 155 D C 1.116 177.416 176.300 0.000 0.000 1.173 155 D CA -0.220 53.780 54.000 -0.001 0.000 0.964 155 D CB 0.281 41.081 40.800 -0.000 0.000 1.046 155 D HN 0.491 nan 8.370 nan 0.000 0.517 156 E N 0.878 121.078 120.200 -0.000 0.000 2.333 156 E HA -0.156 4.194 4.350 0.000 0.000 0.200 156 E C 1.297 177.897 176.600 0.001 0.000 1.010 156 E CA 0.949 57.350 56.400 0.001 0.000 0.841 156 E CB 0.308 30.009 29.700 0.000 0.000 0.757 156 E HN 0.453 nan 8.360 nan 0.000 0.508 157 T N 0.553 115.108 114.554 0.001 0.000 2.668 157 T HA -0.119 4.231 4.350 0.000 0.000 0.262 157 T C 2.101 176.802 174.700 0.002 0.000 1.045 157 T CA 1.162 63.262 62.100 0.001 0.000 1.152 157 T CB -0.195 68.673 68.868 0.001 0.000 0.864 157 T HN 0.011 nan 8.240 nan 0.000 0.419 158 V N 1.530 121.445 119.914 0.003 0.000 2.469 158 V HA -0.112 4.008 4.120 0.000 0.000 0.251 158 V C 2.795 178.891 176.094 0.005 0.000 1.064 158 V CA 1.837 64.140 62.300 0.004 0.000 1.066 158 V CB -1.401 30.425 31.823 0.005 0.000 0.667 158 V HN 0.613 nan 8.190 nan 0.000 0.461 159 G N -0.218 108.585 108.800 0.004 0.000 2.421 159 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 159 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 159 G C 1.630 176.532 174.900 0.003 0.000 1.171 159 G CA 1.044 46.146 45.100 0.004 0.000 0.775 159 G HN 0.510 nan 8.290 nan 0.000 0.543 160 K N -0.008 120.393 120.400 0.002 0.000 2.057 160 K HA 0.067 4.387 4.320 0.000 0.000 0.207 160 K C 2.522 179.123 176.600 0.002 0.000 1.049 160 K CA 0.739 57.027 56.287 0.002 0.000 0.931 160 K CB -0.296 32.205 32.500 0.001 0.000 0.714 160 K HN 0.316 nan 8.250 nan 0.000 0.440 161 L N 1.007 122.231 121.223 0.002 0.000 1.990 161 L HA -0.247 4.093 4.340 0.000 0.000 0.213 161 L C 2.462 179.333 176.870 0.002 0.000 1.072 161 L CA 1.532 56.374 54.840 0.002 0.000 0.755 161 L CB -0.394 41.667 42.059 0.003 0.000 0.889 161 L HN 0.281 nan 8.230 nan 0.000 0.432 162 I N -0.547 120.025 120.570 0.003 0.000 2.226 162 I HA -0.284 3.886 4.170 0.000 0.000 0.245 162 I C 2.782 178.900 176.117 0.001 0.000 1.100 162 I CA 1.124 62.426 61.300 0.003 0.000 1.374 162 I CB -0.544 37.459 38.000 0.005 0.000 1.057 162 I HN 0.223 nan 8.210 nan 0.000 0.413 163 A N 0.728 123.549 122.820 0.001 0.000 1.908 163 A HA -0.230 4.090 4.320 0.000 0.000 0.218 163 A C 2.223 179.808 177.584 0.000 0.000 1.181 163 A CA 1.803 53.840 52.037 0.001 0.000 0.627 163 A CB -0.577 18.423 19.000 0.001 0.000 0.818 163 A HN 0.477 nan 8.150 nan 0.000 0.445 164 E N -0.253 119.947 120.200 0.001 0.000 2.047 164 E HA -0.071 4.279 4.350 0.000 0.000 0.191 164 E C 2.349 178.948 176.600 -0.000 0.000 0.987 164 E CA 0.857 57.257 56.400 0.000 0.000 0.799 164 E CB -0.326 29.375 29.700 0.001 0.000 0.752 164 E HN 0.604 nan 8.360 nan 0.000 0.449 165 A N 1.363 124.183 122.820 -0.000 0.000 1.940 165 A HA -0.193 4.127 4.320 0.000 0.000 0.219 165 A C 2.168 179.751 177.584 -0.002 0.000 1.176 165 A CA 1.497 53.533 52.037 -0.001 0.000 0.631 165 A CB -0.464 18.536 19.000 -0.000 0.000 0.814 165 A HN 0.150 nan 8.150 nan 0.000 0.446 166 M N -1.303 118.296 119.600 -0.002 0.000 2.349 166 M HA -0.083 4.397 4.480 0.000 0.000 0.266 166 M C 1.680 177.979 176.300 -0.003 0.000 1.076 166 M CA 1.559 56.856 55.300 -0.004 0.000 1.126 166 M CB -0.366 32.231 32.600 -0.005 0.000 1.392 166 M HN 0.467 nan 8.290 nan 0.000 0.440 167 D N 0.590 120.989 120.400 -0.002 0.000 2.224 167 D HA -0.106 4.534 4.640 0.000 0.000 0.205 167 D C 2.004 178.303 176.300 -0.001 0.000 0.965 167 D CA 1.022 55.021 54.000 -0.001 0.000 0.852 167 D CB 0.366 41.166 40.800 -0.001 0.000 0.947 167 D HN 0.010 nan 8.370 nan 0.000 0.494 168 K N -0.096 120.303 120.400 -0.001 0.000 1.995 168 K HA -0.000 4.320 4.320 0.000 0.000 0.207 168 K C 1.985 178.584 176.600 -0.001 0.000 1.041 168 K CA 1.280 57.566 56.287 -0.001 0.000 0.942 168 K CB -0.647 31.852 32.500 -0.000 0.000 0.731 168 K HN 0.238 nan 8.250 nan 0.000 0.439 169 V N -1.872 118.041 119.914 -0.001 0.000 3.596 169 V HA 0.357 4.477 4.120 0.000 0.000 0.289 169 V C 0.556 176.649 176.094 -0.002 0.000 1.336 169 V CA 0.147 62.446 62.300 -0.001 0.000 1.137 169 V CB -0.717 31.105 31.823 -0.001 0.000 0.966 169 V HN 0.419 nan 8.190 nan 0.000 0.428 170 G N 2.067 110.865 108.800 -0.003 0.000 2.716 170 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 170 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 170 G C 0.176 175.073 174.900 -0.005 0.000 1.337 170 G CA -0.090 45.008 45.100 -0.003 0.000 0.829 170 G HN 0.737 nan 8.290 nan 0.000 0.599 171 K N -0.073 120.323 120.400 -0.006 0.000 2.519 171 K HA 0.011 4.331 4.320 0.000 0.000 0.196 171 K C 0.997 177.589 176.600 -0.012 0.000 1.041 171 K CA 1.619 57.901 56.287 -0.009 0.000 0.954 171 K CB 0.297 32.792 32.500 -0.008 0.000 0.774 171 K HN 0.433 nan 8.250 nan 0.000 0.480 172 E N 1.148 121.342 120.200 -0.010 0.000 2.498 172 E HA 0.090 4.440 4.350 0.000 0.000 0.203 172 E C 0.812 177.406 176.600 -0.010 0.000 1.013 172 E CA 0.087 56.480 56.400 -0.011 0.000 0.927 172 E CB 0.803 30.499 29.700 -0.006 0.000 1.012 172 E HN 0.415 nan 8.360 nan 0.000 0.482 173 G N 0.966 109.761 108.800 -0.008 0.000 2.599 173 G HA2 0.283 4.243 3.960 0.000 0.000 0.264 173 G HA3 0.283 4.243 3.960 0.000 0.000 0.264 173 G C 0.160 175.055 174.900 -0.008 0.000 1.200 173 G CA -0.471 44.626 45.100 -0.005 0.000 0.896 173 G HN -0.064 nan 8.290 nan 0.000 0.536 174 V N 0.676 120.587 119.914 -0.005 0.000 2.583 174 V HA 0.371 4.491 4.120 0.000 0.000 0.287 174 V C 0.338 176.429 176.094 -0.006 0.000 1.051 174 V CA 0.185 62.481 62.300 -0.007 0.000 1.010 174 V CB 0.682 32.504 31.823 -0.002 0.000 0.988 174 V HN 0.442 nan 8.190 nan 0.000 0.478 175 I N 3.563 124.127 120.570 -0.009 0.000 2.619 175 I HA 0.546 4.716 4.170 0.000 0.000 0.292 175 I C -0.257 175.858 176.117 -0.003 0.000 1.100 175 I CA -0.205 61.092 61.300 -0.005 0.000 1.043 175 I CB 2.626 40.622 38.000 -0.006 0.000 1.239 175 I HN 0.582 nan 8.210 nan 0.000 0.420 176 T N 4.210 118.764 114.554 -0.000 0.000 2.901 176 T HA 0.659 5.009 4.350 0.000 0.000 0.293 176 T C -0.798 173.904 174.700 0.004 0.000 1.084 176 T CA -0.686 61.415 62.100 0.002 0.000 1.008 176 T CB 2.578 71.446 68.868 0.000 0.000 1.170 176 T HN 0.450 nan 8.240 nan 0.000 0.509 177 V N -0.719 119.199 119.914 0.006 0.000 2.588 177 V HA 0.854 4.974 4.120 0.000 0.000 0.304 177 V C -1.001 175.096 176.094 0.004 0.000 1.042 177 V CA -0.797 61.506 62.300 0.006 0.000 0.877 177 V CB 1.730 33.558 31.823 0.009 0.000 0.996 177 V HN 0.939 nan 8.190 nan 0.000 0.425 178 E N 1.845 122.047 120.200 0.003 0.000 2.392 178 E HA 0.415 4.765 4.350 0.000 0.000 0.269 178 E C -1.477 175.124 176.600 0.001 0.000 0.924 178 E CA -1.045 55.356 56.400 0.001 0.000 0.784 178 E CB 1.917 31.617 29.700 -0.001 0.000 1.292 178 E HN 0.788 nan 8.360 nan 0.000 0.447 179 D N 1.050 121.450 120.400 -0.000 0.000 2.472 179 D HA 0.099 4.739 4.640 0.000 0.000 0.237 179 D C 0.180 176.479 176.300 -0.001 0.000 1.141 179 D CA 0.507 54.507 54.000 -0.000 0.000 0.875 179 D CB 0.901 41.700 40.800 -0.001 0.000 1.192 179 D HN 0.488 nan 8.370 nan 0.000 0.450 180 G N -0.261 108.538 108.800 -0.001 0.000 2.562 180 G HA2 0.242 4.202 3.960 0.000 0.000 0.275 180 G HA3 0.242 4.202 3.960 0.000 0.000 0.275 180 G C 1.108 176.007 174.900 -0.001 0.000 1.196 180 G CA -0.244 44.856 45.100 -0.001 0.000 0.908 180 G HN 0.447 nan 8.290 nan 0.000 0.524 181 T N -2.882 111.671 114.554 -0.002 0.000 3.085 181 T HA 0.394 4.744 4.350 0.000 0.000 0.263 181 T C 1.101 175.800 174.700 -0.002 0.000 1.127 181 T CA 0.758 62.857 62.100 -0.002 0.000 1.103 181 T CB -0.063 68.804 68.868 -0.002 0.000 0.921 181 T HN 2.084 nan 8.240 nan 0.000 0.510 182 G N 1.507 110.306 108.800 -0.001 0.000 3.084 182 G HA2 0.343 4.303 3.960 0.000 0.000 0.543 182 G HA3 0.343 4.303 3.960 0.000 0.000 0.543 182 G C -0.802 174.097 174.900 -0.001 0.000 1.239 182 G CA -0.681 44.418 45.100 -0.001 0.000 1.190 182 G HN 0.766 nan 8.290 nan 0.000 0.549 183 L N 0.911 122.133 121.223 -0.001 0.000 0.809 183 L HA -0.155 4.185 4.340 0.000 0.000 0.364 183 L C 0.297 177.166 176.870 -0.001 0.000 1.004 183 L CA 2.183 57.022 54.840 -0.001 0.000 1.222 183 L CB -0.675 41.384 42.059 -0.001 0.000 0.271 183 L HN 1.975 nan 8.230 nan 0.000 0.176 184 Q N 2.121 121.920 119.800 -0.000 0.000 3.166 184 Q HA -0.092 4.248 4.340 0.000 0.000 0.045 184 Q C -0.593 175.407 176.000 -0.000 0.000 1.672 184 Q CA 0.991 56.794 55.803 -0.000 0.000 0.274 184 Q CB -0.132 28.606 28.738 -0.000 0.000 0.584 184 Q HN 0.672 nan 8.270 nan 0.000 0.322 185 D N 2.611 123.011 120.400 0.000 0.000 2.358 185 D HA 0.263 4.903 4.640 0.000 0.000 0.244 185 D C -0.059 176.241 176.300 0.000 0.000 1.163 185 D CA 0.173 54.173 54.000 0.000 0.000 0.945 185 D CB 0.761 41.562 40.800 0.001 0.000 1.152 185 D HN 0.324 nan 8.370 nan 0.000 0.451 186 E N 0.082 120.282 120.200 0.000 0.000 2.275 186 E HA 0.418 4.768 4.350 0.000 0.000 0.270 186 E C -1.203 175.397 176.600 0.000 0.000 0.882 186 E CA -0.809 55.591 56.400 0.000 0.000 0.758 186 E CB 2.356 32.056 29.700 -0.000 0.000 1.195 186 E HN 0.064 nan 8.360 nan 0.000 0.419 187 L N 4.494 125.718 121.223 0.000 0.000 2.372 187 L HA 0.448 4.788 4.340 0.000 0.000 0.273 187 L C -1.675 175.195 176.870 0.000 0.000 0.989 187 L CA -0.240 54.600 54.840 0.000 0.000 0.841 187 L CB 0.986 43.045 42.059 0.001 0.000 1.225 187 L HN 0.512 nan 8.230 nan 0.000 0.414 188 D N 3.926 124.326 120.400 0.000 0.000 2.661 188 D HA 0.431 5.071 4.640 0.000 0.000 0.228 188 D C -1.203 175.098 176.300 0.000 0.000 1.183 188 D CA -0.493 53.508 54.000 0.000 0.000 0.844 188 D CB 2.242 43.042 40.800 -0.000 0.000 1.555 188 D HN 0.235 nan 8.370 nan 0.000 0.453 189 V N 0.629 120.544 119.914 0.001 0.000 2.427 189 V HA 0.486 4.606 4.120 0.000 0.000 0.286 189 V C 0.646 176.741 176.094 0.002 0.000 1.034 189 V CA -0.711 61.590 62.300 0.001 0.000 0.893 189 V CB 1.165 32.989 31.823 0.001 0.000 0.982 189 V HN 0.608 nan 8.190 nan 0.000 0.452 190 V N 1.396 121.311 119.914 0.002 0.000 3.103 190 V HA 0.677 4.797 4.120 0.000 0.000 0.318 190 V C -0.129 175.968 176.094 0.005 0.000 1.114 190 V CA -0.949 61.352 62.300 0.003 0.000 1.020 190 V CB 2.124 33.949 31.823 0.002 0.000 1.085 190 V HN 0.702 nan 8.190 nan 0.000 0.446 191 E N 1.959 122.162 120.200 0.006 0.000 2.081 191 E HA 0.524 4.874 4.350 0.000 0.000 0.270 191 E C 0.209 176.817 176.600 0.013 0.000 1.180 191 E CA 0.738 57.143 56.400 0.009 0.000 0.926 191 E CB 0.607 30.311 29.700 0.008 0.000 1.035 191 E HN 1.084 nan 8.360 nan 0.000 0.418 192 G N 1.746 110.557 108.800 0.017 0.000 2.727 192 G HA2 0.729 4.689 3.960 0.000 0.000 0.289 192 G HA3 0.729 4.689 3.960 0.000 0.000 0.289 192 G C -1.041 173.881 174.900 0.037 0.000 1.418 192 G CA -0.587 44.529 45.100 0.026 0.000 0.818 192 G HN 0.379 nan 8.290 nan 0.000 0.486 193 M N -0.307 119.327 119.600 0.058 0.000 2.643 193 M HA 0.546 5.026 4.480 0.000 0.000 0.276 193 M C -2.376 173.994 176.300 0.116 0.000 1.200 193 M CA -0.660 54.691 55.300 0.084 0.000 0.863 193 M CB 2.511 35.169 32.600 0.097 0.000 1.711 193 M HN 0.628 nan 8.290 nan 0.000 0.492 194 Q N 3.286 123.162 119.800 0.127 0.000 2.271 194 Q HA 0.583 4.923 4.340 0.000 0.000 0.268 194 Q C -2.199 173.899 176.000 0.163 0.000 1.021 194 Q CA -0.595 55.257 55.803 0.081 0.000 0.802 194 Q CB 1.986 30.723 28.738 -0.002 0.000 1.282 194 Q HN 0.591 nan 8.270 nan 0.000 0.431 195 F N 0.025 119.969 119.950 -0.011 0.000 2.579 195 F HA 0.550 5.077 4.527 0.000 0.000 0.324 195 F C -0.344 175.448 175.800 -0.013 0.000 1.058 195 F CA -1.295 56.700 58.000 -0.009 0.000 0.944 195 F CB 0.933 39.930 39.000 -0.004 0.000 1.245 195 F HN 0.271 nan 8.300 nan 0.000 0.477 196 D N 3.153 123.628 120.400 0.125 0.000 2.551 196 D HA 0.196 4.836 4.640 0.000 0.000 0.223 196 D C -0.305 176.012 176.300 0.030 0.000 1.144 196 D CA 0.271 54.282 54.000 0.018 0.000 1.025 196 D CB -0.062 40.765 40.800 0.046 0.000 1.085 196 D HN 0.302 nan 8.370 nan 0.000 0.506 197 R N 0.606 121.041 120.500 -0.109 0.000 2.508 197 R HA 0.436 4.776 4.340 0.000 0.000 0.283 197 R C 0.128 176.303 176.300 -0.209 0.000 1.120 197 R CA -0.672 55.390 56.100 -0.063 0.000 0.958 197 R CB 1.860 32.263 30.300 0.171 0.000 1.215 197 R HN 0.275 nan 8.270 nan 0.000 0.427 198 G N 1.154 109.832 108.800 -0.204 0.000 2.613 198 G HA2 0.454 4.414 3.960 0.000 0.000 0.303 198 G HA3 0.454 4.414 3.960 0.000 0.000 0.303 198 G C -0.582 174.171 174.900 -0.246 0.000 1.312 198 G CA -0.570 44.322 45.100 -0.346 0.000 1.036 198 G HN 0.431 nan 8.290 nan 0.000 0.513 199 Y N -1.120 119.181 120.300 0.000 0.000 2.702 199 Y HA 0.230 4.780 4.550 0.000 0.000 0.336 199 Y C 1.165 177.136 175.900 0.118 0.000 1.235 199 Y CA -0.985 57.144 58.100 0.047 0.000 1.492 199 Y CB 0.267 38.815 38.460 0.148 0.000 1.308 199 Y HN 0.182 nan 8.280 nan 0.000 0.589 200 L N 2.783 124.223 121.223 0.361 0.000 2.675 200 L HA 0.073 4.413 4.340 0.000 0.000 0.238 200 L C 0.130 177.254 176.870 0.423 0.000 1.155 200 L CA 0.841 55.878 54.840 0.328 0.000 0.881 200 L CB -0.999 41.214 42.059 0.258 0.000 1.008 200 L HN 0.916 nan 8.230 nan 0.000 0.443 201 S N -4.019 112.026 115.700 0.575 0.000 2.744 201 S HA 0.263 4.733 4.470 0.000 0.000 0.284 201 S C -2.953 171.689 174.600 0.069 0.000 0.979 201 S CA -1.232 57.157 58.200 0.317 0.000 0.870 201 S CB 0.959 64.279 63.200 0.201 0.000 1.094 201 S HN -0.264 nan 8.310 nan 0.000 0.458 202 P HA 0.396 nan 4.420 nan 0.000 0.330 202 P C 0.351 177.337 177.300 -0.524 0.000 1.377 202 P CA 0.576 63.268 63.100 -0.681 0.000 0.793 202 P CB -0.129 31.151 31.700 -0.699 0.000 1.813 203 Y N -4.844 115.257 120.300 -0.331 0.000 2.769 203 Y HA -0.312 4.238 4.550 0.000 0.000 0.487 203 Y C 1.910 177.661 175.900 -0.248 0.000 1.131 203 Y CA 1.544 59.461 58.100 -0.305 0.000 2.888 203 Y CB -3.100 35.115 38.460 -0.409 0.000 0.920 203 Y HN 0.100 nan 8.280 nan 0.000 0.553 204 F N 0.607 120.546 119.950 -0.018 0.000 2.250 204 F HA -0.105 4.422 4.527 0.000 0.000 0.301 204 F C 1.478 177.228 175.800 -0.084 0.000 1.077 204 F CA 0.941 58.921 58.000 -0.034 0.000 1.348 204 F CB -0.661 38.326 39.000 -0.023 0.000 1.040 204 F HN 0.010 nan 8.300 nan 0.000 0.509 205 I N 2.586 123.129 120.570 -0.044 0.000 2.818 205 I HA -0.159 4.011 4.170 0.000 0.000 0.285 205 I C 0.889 177.001 176.117 -0.009 0.000 1.160 205 I CA 0.213 61.468 61.300 -0.075 0.000 1.370 205 I CB -0.151 37.729 38.000 -0.200 0.000 1.440 205 I HN 0.197 nan 8.210 nan 0.000 0.555 206 N N 5.304 124.021 118.700 0.029 0.000 2.373 206 N HA -0.022 4.718 4.740 0.000 0.000 0.181 206 N C 0.110 175.630 175.510 0.016 0.000 1.082 206 N CA 0.310 53.378 53.050 0.029 0.000 0.885 206 N CB 0.280 38.793 38.487 0.043 0.000 0.977 206 N HN 0.442 nan 8.380 nan 0.000 0.462 207 K N 1.055 121.463 120.400 0.013 0.000 2.624 207 K HA 0.241 4.561 4.320 0.000 0.000 0.200 207 K C -2.086 174.515 176.600 0.002 0.000 1.036 207 K CA -1.757 54.535 56.287 0.010 0.000 1.029 207 K CB 1.996 34.505 32.500 0.016 0.000 1.317 207 K HN 0.030 nan 8.250 nan 0.000 0.555 208 P HA -0.170 nan 4.420 nan 0.000 0.226 208 P C 0.261 177.554 177.300 -0.011 0.000 1.146 208 P CA 1.128 64.218 63.100 -0.017 0.000 0.773 208 P CB 0.503 32.190 31.700 -0.023 0.000 0.772 209 E N -0.206 119.991 120.200 -0.006 0.000 2.110 209 E HA -0.087 4.263 4.350 0.000 0.000 0.193 209 E C 1.554 178.150 176.600 -0.007 0.000 0.988 209 E CA 1.641 58.037 56.400 -0.007 0.000 0.804 209 E CB -0.953 28.744 29.700 -0.005 0.000 0.745 209 E HN 0.265 nan 8.360 nan 0.000 0.458 210 T N -1.443 113.114 114.554 0.004 0.000 3.044 210 T HA 0.273 4.623 4.350 0.000 0.000 0.260 210 T C 1.101 175.819 174.700 0.029 0.000 1.019 210 T CA 0.249 62.356 62.100 0.012 0.000 0.921 210 T CB 0.764 69.644 68.868 0.020 0.000 1.053 210 T HN 0.319 nan 8.240 nan 0.000 0.533 211 G N 1.856 110.670 108.800 0.023 0.000 2.258 211 G HA2 -0.062 3.898 3.960 0.000 0.000 0.274 211 G HA3 -0.062 3.898 3.960 0.000 0.000 0.274 211 G C 0.173 175.137 174.900 0.106 0.000 1.021 211 G CA 0.308 45.430 45.100 0.036 0.000 0.798 211 G HN 0.912 nan 8.290 nan 0.000 0.507 212 A N -1.619 121.256 122.820 0.092 0.000 2.387 212 A HA 0.933 5.254 4.320 0.000 0.000 0.298 212 A C -0.241 177.405 177.584 0.103 0.000 1.165 212 A CA -0.236 51.889 52.037 0.147 0.000 0.814 212 A CB 1.945 21.004 19.000 0.099 0.000 1.357 212 A HN 1.134 nan 8.150 nan 0.000 0.443 213 V N 0.760 120.755 119.914 0.134 0.000 2.459 213 V HA 0.559 4.679 4.120 0.000 0.000 0.295 213 V C -0.163 175.967 176.094 0.060 0.000 1.029 213 V CA -0.390 61.969 62.300 0.097 0.000 0.874 213 V CB 1.304 33.206 31.823 0.132 0.000 0.985 213 V HN 0.918 nan 8.190 nan 0.000 0.438 214 E N 4.220 124.445 120.200 0.043 0.000 2.246 214 E HA 0.689 5.039 4.350 0.000 0.000 0.266 214 E C -1.819 174.792 176.600 0.018 0.000 0.880 214 E CA -0.604 55.810 56.400 0.024 0.000 0.762 214 E CB 1.788 31.499 29.700 0.019 0.000 1.180 214 E HN 0.631 nan 8.360 nan 0.000 0.416 215 L N 3.070 124.298 121.223 0.007 0.000 2.381 215 L HA 0.530 4.870 4.340 0.000 0.000 0.268 215 L C -0.509 176.351 176.870 -0.016 0.000 0.997 215 L CA -0.870 53.970 54.840 -0.001 0.000 0.818 215 L CB 2.142 44.200 42.059 -0.002 0.000 1.310 215 L HN 0.515 nan 8.230 nan 0.000 0.416 216 E N 0.997 121.182 120.200 -0.025 0.000 2.158 216 E HA 0.328 4.678 4.350 0.000 0.000 0.271 216 E C -0.478 176.079 176.600 -0.072 0.000 0.911 216 E CA -0.593 55.784 56.400 -0.039 0.000 0.767 216 E CB 1.700 31.382 29.700 -0.029 0.000 1.120 216 E HN 0.604 nan 8.360 nan 0.000 0.405 217 S N 2.018 117.666 115.700 -0.087 0.000 3.550 217 S HA -0.131 4.340 4.470 0.000 0.000 0.372 217 S C -2.166 172.292 174.600 -0.238 0.000 0.966 217 S CA 0.400 58.512 58.200 -0.146 0.000 1.229 217 S CB -1.391 61.725 63.200 -0.140 0.000 0.917 217 S HN 0.485 nan 8.310 nan 0.000 0.496 218 P HA 0.592 nan 4.420 nan 0.000 0.283 218 P C -0.244 176.918 177.300 -0.231 0.000 1.271 218 P CA -0.771 62.212 63.100 -0.194 0.000 0.841 218 P CB 0.628 32.293 31.700 -0.058 0.000 1.122 219 F N 0.138 120.094 119.950 0.010 0.000 2.379 219 F HA 0.408 4.935 4.527 0.000 0.000 0.332 219 F C 0.877 176.683 175.800 0.010 0.000 1.096 219 F CA -0.326 57.680 58.000 0.009 0.000 1.105 219 F CB 0.589 39.594 39.000 0.008 0.000 1.189 219 F HN 0.022 nan 8.300 nan 0.000 0.515 220 I N 4.615 125.319 120.570 0.223 0.000 2.382 220 I HA 0.210 4.380 4.170 0.000 0.000 0.285 220 I C -1.080 175.093 176.117 0.093 0.000 1.007 220 I CA -0.873 60.501 61.300 0.124 0.000 1.142 220 I CB 1.495 39.549 38.000 0.090 0.000 1.289 220 I HN 0.269 nan 8.210 nan 0.000 0.453 221 L N 8.359 129.624 121.223 0.069 0.000 2.278 221 L HA 0.375 4.715 4.340 0.000 0.000 0.287 221 L C -0.650 176.235 176.870 0.025 0.000 1.072 221 L CA 0.223 55.085 54.840 0.037 0.000 0.819 221 L CB 0.457 42.533 42.059 0.028 0.000 1.176 221 L HN 0.481 nan 8.230 nan 0.000 0.435 222 L N 6.852 128.083 121.223 0.012 0.000 2.417 222 L HA 0.549 4.889 4.340 0.000 0.000 0.258 222 L C 0.235 177.101 176.870 -0.006 0.000 1.088 222 L CA -0.374 54.465 54.840 -0.003 0.000 0.975 222 L CB 0.545 42.596 42.059 -0.012 0.000 1.341 222 L HN 0.784 nan 8.230 nan 0.000 0.431 223 A N 0.914 123.734 122.820 -0.001 0.000 2.276 223 A HA 0.273 4.593 4.320 0.000 0.000 0.300 223 A C -0.019 177.563 177.584 -0.003 0.000 1.235 223 A CA -0.440 51.597 52.037 -0.000 0.000 0.867 223 A CB 0.461 19.465 19.000 0.007 0.000 1.137 223 A HN 0.607 nan 8.150 nan 0.000 0.527 224 D N 2.306 122.702 120.400 -0.006 0.000 2.896 224 D HA 0.335 4.975 4.640 0.000 0.000 0.240 224 D C 0.081 176.382 176.300 0.002 0.000 1.193 224 D CA 0.178 54.174 54.000 -0.007 0.000 0.983 224 D CB -0.597 40.195 40.800 -0.013 0.000 1.074 224 D HN 0.646 nan 8.370 nan 0.000 0.496 225 K N -1.013 119.392 120.400 0.009 0.000 2.809 225 K HA 0.272 4.592 4.320 0.000 0.000 0.293 225 K C -1.229 175.384 176.600 0.022 0.000 1.061 225 K CA -1.167 55.129 56.287 0.015 0.000 0.837 225 K CB 0.657 33.164 32.500 0.012 0.000 1.524 225 K HN -0.186 nan 8.250 nan 0.000 0.370 226 K N 0.899 121.314 120.400 0.025 0.000 2.144 226 K HA 0.436 4.756 4.320 0.000 0.000 0.270 226 K C -0.539 176.078 176.600 0.029 0.000 1.005 226 K CA -0.511 55.794 56.287 0.031 0.000 0.932 226 K CB 0.799 33.319 32.500 0.033 0.000 1.021 226 K HN 0.371 nan 8.250 nan 0.000 0.462 227 I N 1.998 122.588 120.570 0.034 0.000 2.382 227 I HA 0.080 4.250 4.170 0.000 0.000 0.285 227 I C 0.319 176.458 176.117 0.037 0.000 1.007 227 I CA -0.084 61.236 61.300 0.033 0.000 1.142 227 I CB 1.806 39.828 38.000 0.036 0.000 1.289 227 I HN 0.644 nan 8.210 nan 0.000 0.453 228 S N 3.294 119.012 115.700 0.031 0.000 2.566 228 S HA 0.194 4.664 4.470 0.000 0.000 0.234 228 S C 0.669 175.285 174.600 0.027 0.000 1.075 228 S CA -0.038 58.181 58.200 0.031 0.000 0.926 228 S CB 0.239 63.455 63.200 0.026 0.000 0.811 228 S HN 0.582 nan 8.310 nan 0.000 0.518 229 N N 1.982 120.695 118.700 0.023 0.000 2.434 229 N HA 0.283 5.023 4.740 0.000 0.000 0.272 229 N C 0.513 176.036 175.510 0.021 0.000 1.040 229 N CA -0.088 52.974 53.050 0.019 0.000 0.956 229 N CB 1.661 40.157 38.487 0.015 0.000 1.108 229 N HN 0.182 nan 8.380 nan 0.000 0.481 230 I N 2.840 123.422 120.570 0.021 0.000 2.493 230 I HA -0.208 3.962 4.170 0.000 0.000 0.254 230 I C 1.948 178.074 176.117 0.016 0.000 1.160 230 I CA 0.952 62.265 61.300 0.022 0.000 1.445 230 I CB 0.212 38.224 38.000 0.021 0.000 1.086 230 I HN 0.422 nan 8.210 nan 0.000 0.433 231 R N 0.933 121.440 120.500 0.012 0.000 2.134 231 R HA -0.265 4.075 4.340 0.000 0.000 0.248 231 R C 2.013 178.318 176.300 0.007 0.000 1.143 231 R CA 2.367 58.472 56.100 0.008 0.000 0.957 231 R CB -0.627 29.677 30.300 0.007 0.000 0.867 231 R HN 0.563 nan 8.270 nan 0.000 0.441 232 E N -0.071 120.134 120.200 0.009 0.000 2.118 232 E HA -0.192 4.158 4.350 0.000 0.000 0.195 232 E C 2.025 178.629 176.600 0.006 0.000 0.992 232 E CA 1.195 57.598 56.400 0.006 0.000 0.804 232 E CB -0.044 29.661 29.700 0.009 0.000 0.741 232 E HN 0.281 nan 8.360 nan 0.000 0.458 233 M N 0.267 119.873 119.600 0.011 0.000 2.288 233 M HA -0.022 4.458 4.480 0.000 0.000 0.266 233 M C 2.349 178.653 176.300 0.007 0.000 1.072 233 M CA 0.917 56.224 55.300 0.012 0.000 1.132 233 M CB -0.813 31.801 32.600 0.023 0.000 1.386 233 M HN 0.141 nan 8.290 nan 0.000 0.432 234 L N 0.729 121.957 121.223 0.008 0.000 2.058 234 L HA -0.275 4.065 4.340 0.000 0.000 0.226 234 L C -0.161 176.708 176.870 -0.002 0.000 1.089 234 L CA 2.108 56.951 54.840 0.005 0.000 0.799 234 L CB -2.704 39.357 42.059 0.004 0.000 0.900 234 L HN 0.203 nan 8.230 nan 0.000 0.442 235 P HA -0.127 nan 4.420 nan 0.000 0.215 235 P C 1.851 179.137 177.300 -0.025 0.000 1.157 235 P CA 1.612 64.703 63.100 -0.015 0.000 0.868 235 P CB 0.003 31.693 31.700 -0.016 0.000 0.788 236 V N 0.354 120.252 119.914 -0.026 0.000 2.379 236 V HA -0.172 3.948 4.120 0.000 0.000 0.245 236 V C 2.902 178.975 176.094 -0.034 0.000 1.044 236 V CA 1.275 63.549 62.300 -0.043 0.000 1.036 236 V CB -1.259 30.541 31.823 -0.039 0.000 0.664 236 V HN -0.021 nan 8.190 nan 0.000 0.453 237 L N -0.096 121.122 121.223 -0.008 0.000 2.079 237 L HA -0.226 4.114 4.340 0.000 0.000 0.210 237 L C 2.598 179.473 176.870 0.008 0.000 1.081 237 L CA 1.817 56.663 54.840 0.011 0.000 0.752 237 L CB -0.623 41.449 42.059 0.022 0.000 0.896 237 L HN 0.422 nan 8.230 nan 0.000 0.433 238 E N 0.030 120.229 120.200 -0.002 0.000 2.107 238 E HA -0.157 4.193 4.350 0.000 0.000 0.191 238 E C 2.328 178.921 176.600 -0.012 0.000 0.982 238 E CA 0.971 57.370 56.400 -0.001 0.000 0.809 238 E CB -0.160 29.538 29.700 -0.004 0.000 0.756 238 E HN 0.485 nan 8.360 nan 0.000 0.459 239 A N 1.038 123.836 122.820 -0.037 0.000 1.972 239 A HA -0.135 4.185 4.320 0.000 0.000 0.219 239 A C 2.387 179.925 177.584 -0.076 0.000 1.169 239 A CA 1.127 53.123 52.037 -0.068 0.000 0.635 239 A CB -0.371 18.563 19.000 -0.110 0.000 0.810 239 A HN 0.123 nan 8.150 nan 0.000 0.446 240 V N -0.669 119.214 119.914 -0.052 0.000 2.951 240 V HA -0.041 4.079 4.120 0.000 0.000 0.255 240 V C 2.842 178.989 176.094 0.089 0.000 1.088 240 V CA 1.107 63.423 62.300 0.027 0.000 1.109 240 V CB -0.828 31.039 31.823 0.073 0.000 0.724 240 V HN 0.581 nan 8.190 nan 0.000 0.471 241 A N 0.110 122.959 122.820 0.048 0.000 1.940 241 A HA -0.160 4.160 4.320 0.000 0.000 0.219 241 A C 1.583 179.201 177.584 0.056 0.000 1.176 241 A CA 1.329 53.395 52.037 0.050 0.000 0.631 241 A CB -0.208 18.810 19.000 0.030 0.000 0.814 241 A HN 0.545 nan 8.150 nan 0.000 0.446 242 K N -2.968 117.462 120.400 0.050 0.000 2.318 242 K HA 0.471 4.791 4.320 0.000 0.000 0.243 242 K C 1.080 177.739 176.600 0.099 0.000 1.047 242 K CA 0.130 56.449 56.287 0.054 0.000 0.937 242 K CB 0.184 32.704 32.500 0.033 0.000 1.225 242 K HN 0.679 nan 8.250 nan 0.000 0.506 243 A N -0.058 122.821 122.820 0.098 0.000 3.768 243 A HA -0.219 4.101 4.320 0.000 0.000 0.270 243 A C 1.113 178.769 177.584 0.120 0.000 1.019 243 A CA 1.506 53.628 52.037 0.142 0.000 1.058 243 A CB -2.494 16.673 19.000 0.278 0.000 1.085 243 A HN 1.354 nan 8.150 nan 0.000 0.857 244 G N -0.968 107.891 108.800 0.098 0.000 2.412 244 G HA2 -0.247 3.713 3.960 0.000 0.000 0.297 244 G HA3 -0.247 3.713 3.960 0.000 0.000 0.297 244 G C -0.086 174.847 174.900 0.055 0.000 0.965 244 G CA 1.474 46.614 45.100 0.068 0.000 1.134 244 G HN 1.163 nan 8.290 nan 0.000 0.511 245 K N 0.536 120.992 120.400 0.094 0.000 2.371 245 K HA 0.513 4.833 4.320 0.000 0.000 0.251 245 K C -2.277 174.367 176.600 0.073 0.000 0.934 245 K CA -2.067 54.227 56.287 0.013 0.000 0.798 245 K CB 2.939 35.323 32.500 -0.192 0.000 1.204 245 K HN 0.073 nan 8.250 nan 0.000 0.427 246 P HA 0.127 nan 4.420 nan 0.000 0.274 246 P C -1.155 176.198 177.300 0.089 0.000 1.246 246 P CA -0.566 62.565 63.100 0.052 0.000 0.795 246 P CB 0.740 32.452 31.700 0.020 0.000 1.006 247 L N 1.739 123.019 121.223 0.096 0.000 2.385 247 L HA 0.526 4.866 4.340 0.000 0.000 0.273 247 L C -1.334 175.568 176.870 0.053 0.000 0.990 247 L CA -0.989 53.919 54.840 0.114 0.000 0.821 247 L CB 1.567 43.700 42.059 0.123 0.000 1.279 247 L HN 0.168 nan 8.230 nan 0.000 0.412 248 L N 6.171 127.426 121.223 0.054 0.000 2.280 248 L HA 0.590 4.930 4.340 0.000 0.000 0.287 248 L C -1.128 175.757 176.870 0.024 0.000 1.023 248 L CA -0.200 54.650 54.840 0.015 0.000 0.819 248 L CB 1.070 43.148 42.059 0.030 0.000 1.212 248 L HN 0.429 nan 8.230 nan 0.000 0.420 249 I N 7.243 127.808 120.570 -0.010 0.000 2.297 249 I HA 0.254 4.424 4.170 0.000 0.000 0.291 249 I C 0.024 176.155 176.117 0.023 0.000 1.033 249 I CA -0.062 61.242 61.300 0.008 0.000 1.253 249 I CB 0.848 38.847 38.000 -0.002 0.000 1.396 249 I HN 0.578 nan 8.210 nan 0.000 0.476 250 I N 6.255 126.848 120.570 0.039 0.000 2.479 250 I HA 0.405 4.575 4.170 0.000 0.000 0.279 250 I C 0.510 176.640 176.117 0.022 0.000 1.102 250 I CA -0.164 61.166 61.300 0.050 0.000 1.196 250 I CB 0.726 38.752 38.000 0.044 0.000 1.427 250 I HN 0.601 nan 8.210 nan 0.000 0.503 251 A N 3.455 126.293 122.820 0.030 0.000 2.312 251 A HA 0.410 4.730 4.320 0.000 0.000 0.310 251 A C 1.129 178.731 177.584 0.031 0.000 1.139 251 A CA -0.490 51.561 52.037 0.024 0.000 0.886 251 A CB 1.050 20.067 19.000 0.028 0.000 1.350 251 A HN 0.639 nan 8.150 nan 0.000 0.479 252 E N -0.840 119.377 120.200 0.028 0.000 2.204 252 E HA -0.115 4.235 4.350 0.000 0.000 0.195 252 E C -0.533 176.097 176.600 0.050 0.000 0.990 252 E CA 1.494 57.916 56.400 0.037 0.000 0.821 252 E CB 0.109 29.829 29.700 0.034 0.000 0.750 252 E HN 0.640 nan 8.360 nan 0.000 0.477 253 D N -2.216 118.214 120.400 0.049 0.000 2.898 253 D HA 0.027 4.667 4.640 0.000 0.000 0.254 253 D C -1.963 174.372 176.300 0.058 0.000 1.107 253 D CA -0.442 53.593 54.000 0.058 0.000 0.729 253 D CB 1.198 42.032 40.800 0.056 0.000 1.734 253 D HN -0.132 nan 8.370 nan 0.000 0.452 254 V N 3.254 123.211 119.914 0.072 0.000 2.293 254 V HA 0.393 4.513 4.120 0.000 0.000 0.275 254 V C 0.284 176.429 176.094 0.085 0.000 1.021 254 V CA -0.569 61.778 62.300 0.079 0.000 0.815 254 V CB 1.039 32.921 31.823 0.097 0.000 1.025 254 V HN 0.443 nan 8.190 nan 0.000 0.448 255 E N 2.667 122.907 120.200 0.067 0.000 2.345 255 E HA 0.355 4.705 4.350 0.000 0.000 0.259 255 E C 1.469 178.105 176.600 0.061 0.000 1.117 255 E CA 0.173 56.609 56.400 0.061 0.000 0.913 255 E CB 0.947 30.674 29.700 0.046 0.000 1.057 255 E HN 0.655 nan 8.360 nan 0.000 0.432 256 G N 1.541 110.372 108.800 0.053 0.000 2.864 256 G HA2 -0.443 3.517 3.960 0.000 0.000 0.250 256 G HA3 -0.443 3.517 3.960 0.000 0.000 0.250 256 G C 1.294 176.217 174.900 0.039 0.000 1.154 256 G CA 1.431 46.557 45.100 0.044 0.000 0.755 256 G HN 0.661 nan 8.290 nan 0.000 0.697 257 E N 1.038 121.257 120.200 0.031 0.000 2.045 257 E HA -0.263 4.087 4.350 0.000 0.000 0.212 257 E C 2.963 179.583 176.600 0.032 0.000 1.039 257 E CA 2.107 58.523 56.400 0.025 0.000 0.860 257 E CB -0.896 28.817 29.700 0.022 0.000 0.776 257 E HN 0.400 nan 8.360 nan 0.000 0.467 258 A N 0.922 123.767 122.820 0.042 0.000 1.877 258 A HA -0.180 4.140 4.320 0.000 0.000 0.216 258 A C 2.353 179.983 177.584 0.076 0.000 1.186 258 A CA 1.735 53.804 52.037 0.053 0.000 0.620 258 A CB -0.810 18.222 19.000 0.054 0.000 0.822 258 A HN 0.357 nan 8.150 nan 0.000 0.443 259 L N -0.126 121.153 121.223 0.092 0.000 2.012 259 L HA -0.095 4.245 4.340 0.000 0.000 0.210 259 L C 2.713 179.638 176.870 0.091 0.000 1.073 259 L CA 2.323 57.246 54.840 0.138 0.000 0.748 259 L CB -0.906 41.241 42.059 0.147 0.000 0.891 259 L HN 0.360 nan 8.230 nan 0.000 0.431 260 A N -1.529 121.316 122.820 0.042 0.000 1.917 260 A HA -0.262 4.058 4.320 0.000 0.000 0.219 260 A C 2.269 179.840 177.584 -0.023 0.000 1.182 260 A CA 2.578 54.610 52.037 -0.009 0.000 0.633 260 A CB -1.335 17.660 19.000 -0.009 0.000 0.819 260 A HN 0.554 nan 8.150 nan 0.000 0.448 261 T N 0.540 115.099 114.554 0.008 0.000 2.708 261 T HA -0.098 4.252 4.350 0.000 0.000 0.266 261 T C 1.818 176.530 174.700 0.021 0.000 1.037 261 T CA 1.499 63.604 62.100 0.007 0.000 1.146 261 T CB -0.440 68.441 68.868 0.022 0.000 0.865 261 T HN 0.388 nan 8.240 nan 0.000 0.435 262 L N 0.864 122.130 121.223 0.072 0.000 2.042 262 L HA -0.103 4.237 4.340 0.000 0.000 0.210 262 L C 2.659 179.581 176.870 0.086 0.000 1.076 262 L CA 0.938 55.863 54.840 0.141 0.000 0.749 262 L CB -0.811 41.412 42.059 0.274 0.000 0.893 262 L HN 0.157 nan 8.230 nan 0.000 0.432 263 V N -0.903 118.979 119.914 -0.055 0.000 2.427 263 V HA -0.203 3.917 4.120 0.000 0.000 0.248 263 V C 2.347 178.300 176.094 -0.236 0.000 1.051 263 V CA 1.311 63.438 62.300 -0.288 0.000 1.048 263 V CB -0.161 31.435 31.823 -0.379 0.000 0.666 263 V HN 0.206 nan 8.190 nan 0.000 0.456 264 V N 0.499 120.321 119.914 -0.154 0.000 2.346 264 V HA -0.205 3.915 4.120 0.000 0.000 0.244 264 V C 2.069 178.119 176.094 -0.075 0.000 1.037 264 V CA 2.235 64.457 62.300 -0.131 0.000 1.029 264 V CB -0.913 30.853 31.823 -0.096 0.000 0.663 264 V HN 0.598 nan 8.190 nan 0.000 0.454 265 N N 0.769 119.450 118.700 -0.032 0.000 2.058 265 N HA -0.173 4.567 4.740 0.000 0.000 0.191 265 N C 1.869 177.384 175.510 0.009 0.000 1.037 265 N CA 1.885 54.933 53.050 -0.003 0.000 0.848 265 N CB -0.296 38.203 38.487 0.021 0.000 1.021 265 N HN 0.634 nan 8.380 nan 0.000 0.422 266 T N -1.094 113.479 114.554 0.032 0.000 3.051 266 T HA -0.051 4.299 4.350 0.000 0.000 0.269 266 T C 1.631 176.340 174.700 0.015 0.000 1.127 266 T CA 0.618 62.753 62.100 0.058 0.000 1.107 266 T CB -0.043 68.914 68.868 0.148 0.000 0.898 266 T HN 0.051 nan 8.240 nan 0.000 0.517 267 M N 0.789 120.367 119.600 -0.037 0.000 2.447 267 M HA 0.297 4.777 4.480 0.000 0.000 0.264 267 M C 1.722 178.000 176.300 -0.037 0.000 1.095 267 M CA 0.947 56.209 55.300 -0.063 0.000 1.125 267 M CB 0.005 32.522 32.600 -0.138 0.000 1.389 267 M HN 0.058 nan 8.290 nan 0.000 0.459 268 R N -0.835 119.649 120.500 -0.026 0.000 2.515 268 R HA 0.386 4.726 4.340 0.000 0.000 0.294 268 R C 1.012 177.311 176.300 -0.002 0.000 1.021 268 R CA 0.481 56.571 56.100 -0.016 0.000 1.081 268 R CB -0.130 30.158 30.300 -0.019 0.000 1.263 268 R HN 0.521 nan 8.270 nan 0.000 0.557 269 G N 1.659 110.464 108.800 0.007 0.000 2.196 269 G HA2 -0.310 3.650 3.960 0.000 0.000 0.268 269 G HA3 -0.310 3.650 3.960 0.000 0.000 0.268 269 G C 0.389 175.301 174.900 0.021 0.000 0.975 269 G CA 0.091 45.201 45.100 0.016 0.000 0.648 269 G HN 0.380 nan 8.290 nan 0.000 0.538 270 I N 1.728 122.309 120.570 0.018 0.000 2.472 270 I HA 0.330 4.500 4.170 0.000 0.000 0.305 270 I C 0.797 176.935 176.117 0.036 0.000 1.196 270 I CA -0.138 61.175 61.300 0.022 0.000 1.613 270 I CB -0.281 37.728 38.000 0.014 0.000 1.501 270 I HN 0.146 nan 8.210 nan 0.000 0.754 271 V N 4.106 124.045 119.914 0.041 0.000 3.493 271 V HA -0.227 3.893 4.120 0.000 0.000 0.498 271 V C -0.036 176.099 176.094 0.069 0.000 0.682 271 V CA 0.226 62.559 62.300 0.055 0.000 2.046 271 V CB -0.921 30.936 31.823 0.057 0.000 2.479 271 V HN 0.715 nan 8.190 nan 0.000 0.507 272 K N 4.232 124.675 120.400 0.072 0.000 2.284 272 K HA 0.710 5.030 4.320 0.000 0.000 0.287 272 K C -0.487 176.169 176.600 0.093 0.000 1.081 272 K CA -0.215 56.123 56.287 0.085 0.000 0.910 272 K CB 1.542 34.082 32.500 0.067 0.000 1.088 272 K HN 0.561 nan 8.250 nan 0.000 0.478 273 V N 1.552 121.542 119.914 0.126 0.000 2.760 273 V HA 0.799 4.919 4.120 0.000 0.000 0.309 273 V C -0.882 175.237 176.094 0.042 0.000 1.077 273 V CA -1.108 61.246 62.300 0.091 0.000 0.910 273 V CB 2.027 33.910 31.823 0.101 0.000 1.008 273 V HN 0.760 nan 8.190 nan 0.000 0.424 274 A N 3.076 125.780 122.820 -0.193 0.000 2.386 274 A HA 1.008 5.328 4.320 0.000 0.000 0.311 274 A C -0.430 176.812 177.584 -0.570 0.000 1.068 274 A CA -0.261 51.346 52.037 -0.716 0.000 0.743 274 A CB 1.832 20.585 19.000 -0.412 0.000 1.258 274 A HN 1.528 nan 8.150 nan 0.000 0.429 275 A N 1.039 123.372 122.820 -0.811 0.000 2.365 275 A HA 0.846 5.166 4.320 0.000 0.000 0.318 275 A C -0.400 177.094 177.584 -0.151 0.000 1.091 275 A CA -0.144 51.718 52.037 -0.292 0.000 0.763 275 A CB 1.280 20.210 19.000 -0.116 0.000 1.248 275 A HN 2.288 nan 8.150 nan 0.000 0.442 276 V N -0.559 119.343 119.914 -0.021 0.000 3.012 276 V HA 0.592 4.712 4.120 0.000 0.000 0.307 276 V C -0.530 175.627 176.094 0.106 0.000 1.166 276 V CA -1.219 61.111 62.300 0.050 0.000 0.974 276 V CB 1.390 33.245 31.823 0.054 0.000 1.040 276 V HN 0.894 nan 8.190 nan 0.000 0.428 277 K N 2.113 122.582 120.400 0.114 0.000 2.276 277 K HA 0.624 4.944 4.320 0.000 0.000 0.259 277 K C 0.450 177.142 176.600 0.154 0.000 1.001 277 K CA 0.363 56.718 56.287 0.114 0.000 0.927 277 K CB 0.911 33.470 32.500 0.098 0.000 0.969 277 K HN 1.140 nan 8.250 nan 0.000 0.490 278 A N 3.409 126.276 122.820 0.078 0.000 2.388 278 A HA 0.266 4.586 4.320 0.000 0.000 0.257 278 A C -2.066 175.526 177.584 0.014 0.000 1.095 278 A CA -1.382 50.651 52.037 -0.007 0.000 0.791 278 A CB -0.230 18.748 19.000 -0.036 0.000 1.029 278 A HN 0.467 nan 8.150 nan 0.000 0.489 279 P HA 0.301 nan 4.420 nan 0.000 0.267 279 P C 0.737 178.061 177.300 0.040 0.000 1.200 279 P CA 1.486 64.593 63.100 0.012 0.000 0.772 279 P CB 0.413 32.026 31.700 -0.145 0.000 0.855 280 G N 1.876 110.750 108.800 0.123 0.000 2.749 280 G HA2 -0.064 3.896 3.960 0.000 0.000 0.242 280 G HA3 -0.064 3.896 3.960 0.000 0.000 0.242 280 G C -0.739 174.331 174.900 0.282 0.000 1.364 280 G CA 0.116 45.331 45.100 0.192 0.000 0.888 280 G HN 0.777 nan 8.290 nan 0.000 0.566 281 F N -2.499 117.462 119.950 0.018 0.000 2.685 281 F HA 0.825 5.352 4.527 0.000 0.000 0.315 281 F C 0.964 176.776 175.800 0.020 0.000 1.126 281 F CA 0.193 58.205 58.000 0.019 0.000 0.950 281 F CB 0.944 39.961 39.000 0.028 0.000 1.360 281 F HN 2.481 nan 8.300 nan 0.000 0.469 282 G N 1.352 110.097 108.800 -0.091 0.000 2.550 282 G HA2 -0.287 3.673 3.960 0.000 0.000 0.277 282 G HA3 -0.287 3.673 3.960 0.000 0.000 0.277 282 G C 0.316 175.121 174.900 -0.158 0.000 1.190 282 G CA 0.583 45.568 45.100 -0.192 0.000 0.971 282 G HN 0.863 nan 8.290 nan 0.000 0.559 283 D N 1.126 121.418 120.400 -0.181 0.000 2.077 283 D HA -0.105 4.535 4.640 0.000 0.000 0.196 283 D C 2.522 178.747 176.300 -0.124 0.000 0.986 283 D CA 1.751 55.678 54.000 -0.121 0.000 0.829 283 D CB -0.399 40.339 40.800 -0.102 0.000 0.983 283 D HN 0.738 nan 8.370 nan 0.000 0.453 284 R N 1.515 121.918 120.500 -0.162 0.000 2.185 284 R HA -0.170 4.170 4.340 0.000 0.000 0.247 284 R C 2.226 178.461 176.300 -0.109 0.000 1.159 284 R CA 1.356 57.375 56.100 -0.136 0.000 0.988 284 R CB -0.548 29.657 30.300 -0.160 0.000 0.871 284 R HN 0.118 nan 8.270 nan 0.000 0.458 285 R N 1.576 122.012 120.500 -0.106 0.000 2.094 285 R HA -0.173 4.167 4.340 0.000 0.000 0.239 285 R C 1.759 178.018 176.300 -0.068 0.000 1.137 285 R CA 2.290 58.351 56.100 -0.064 0.000 0.943 285 R CB -0.135 30.150 30.300 -0.026 0.000 0.850 285 R HN 0.344 nan 8.270 nan 0.000 0.433 286 K N 0.013 120.376 120.400 -0.061 0.000 2.032 286 K HA -0.118 4.202 4.320 0.000 0.000 0.209 286 K C 2.213 178.776 176.600 -0.062 0.000 1.048 286 K CA 1.528 57.783 56.287 -0.054 0.000 0.927 286 K CB -0.266 32.207 32.500 -0.045 0.000 0.712 286 K HN 0.278 nan 8.250 nan 0.000 0.441 287 A N 1.444 124.224 122.820 -0.066 0.000 1.908 287 A HA -0.190 4.130 4.320 0.000 0.000 0.218 287 A C 2.172 179.712 177.584 -0.074 0.000 1.181 287 A CA 1.736 53.733 52.037 -0.065 0.000 0.627 287 A CB -0.517 18.443 19.000 -0.067 0.000 0.818 287 A HN 0.210 nan 8.150 nan 0.000 0.445 288 M N -1.094 118.452 119.600 -0.089 0.000 2.156 288 M HA 0.002 4.482 4.480 0.000 0.000 0.264 288 M C 2.215 178.432 176.300 -0.138 0.000 1.067 288 M CA 1.139 56.373 55.300 -0.111 0.000 1.131 288 M CB -0.357 32.170 32.600 -0.122 0.000 1.368 288 M HN 0.448 nan 8.290 nan 0.000 0.416 289 L N 0.324 121.469 121.223 -0.130 0.000 2.187 289 L HA -0.262 4.078 4.340 0.000 0.000 0.213 289 L C 2.528 179.339 176.870 -0.097 0.000 1.100 289 L CA 1.371 56.132 54.840 -0.132 0.000 0.765 289 L CB -0.190 41.813 42.059 -0.093 0.000 0.904 289 L HN 0.343 nan 8.230 nan 0.000 0.437 290 Q N -0.098 119.656 119.800 -0.077 0.000 2.137 290 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 290 Q C 1.698 177.665 176.000 -0.055 0.000 0.960 290 Q CA 1.629 57.399 55.803 -0.056 0.000 0.847 290 Q CB -0.083 28.627 28.738 -0.046 0.000 0.915 290 Q HN 0.448 nan 8.270 nan 0.000 0.448 291 D N -0.076 120.284 120.400 -0.066 0.000 2.178 291 D HA -0.139 4.501 4.640 0.000 0.000 0.201 291 D C 1.763 178.031 176.300 -0.053 0.000 0.980 291 D CA 1.221 55.187 54.000 -0.056 0.000 0.842 291 D CB 0.034 40.797 40.800 -0.062 0.000 0.948 291 D HN 0.396 nan 8.370 nan 0.000 0.472 292 I N 1.213 121.735 120.570 -0.080 0.000 2.315 292 I HA -0.197 3.973 4.170 0.000 0.000 0.248 292 I C 2.611 178.709 176.117 -0.031 0.000 1.117 292 I CA 0.665 61.925 61.300 -0.067 0.000 1.404 292 I CB -0.221 37.703 38.000 -0.127 0.000 1.071 292 I HN -0.098 nan 8.210 nan 0.000 0.419 293 A N 0.793 123.592 122.820 -0.034 0.000 1.858 293 A HA -0.206 4.114 4.320 0.000 0.000 0.216 293 A C 2.387 179.966 177.584 -0.007 0.000 1.190 293 A CA 2.508 54.536 52.037 -0.015 0.000 0.617 293 A CB -1.199 17.789 19.000 -0.020 0.000 0.827 293 A HN 0.362 nan 8.150 nan 0.000 0.443 294 T N 0.332 114.878 114.554 -0.014 0.000 2.803 294 T HA -0.120 4.230 4.350 0.000 0.000 0.269 294 T C 1.760 176.459 174.700 -0.002 0.000 1.052 294 T CA 1.313 63.408 62.100 -0.009 0.000 1.136 294 T CB -0.226 68.634 68.868 -0.014 0.000 0.864 294 T HN 0.290 nan 8.240 nan 0.000 0.467 295 L N 1.745 122.967 121.223 -0.002 0.000 2.095 295 L HA 0.019 4.359 4.340 0.000 0.000 0.204 295 L C 2.375 179.253 176.870 0.014 0.000 1.080 295 L CA 2.080 56.924 54.840 0.006 0.000 0.759 295 L CB -1.245 40.819 42.059 0.008 0.000 0.914 295 L HN 0.412 nan 8.230 nan 0.000 0.439 296 T N -3.851 110.714 114.554 0.018 0.000 3.107 296 T HA 0.224 4.574 4.350 0.000 0.000 0.249 296 T C 1.278 175.998 174.700 0.033 0.000 1.096 296 T CA 0.405 62.522 62.100 0.028 0.000 1.012 296 T CB -0.093 68.798 68.868 0.038 0.000 0.977 296 T HN 0.525 nan 8.240 nan 0.000 0.527 297 G N 0.583 109.397 108.800 0.024 0.000 2.221 297 G HA2 -0.007 3.953 3.960 0.000 0.000 0.265 297 G HA3 -0.007 3.953 3.960 0.000 0.000 0.265 297 G C 0.369 175.288 174.900 0.031 0.000 1.041 297 G CA -0.135 44.980 45.100 0.026 0.000 0.807 297 G HN 1.014 nan 8.290 nan 0.000 0.502 298 G N -1.684 107.132 108.800 0.026 0.000 2.642 298 G HA2 0.769 4.729 3.960 0.000 0.000 0.291 298 G HA3 0.769 4.729 3.960 0.000 0.000 0.291 298 G C -0.410 174.495 174.900 0.008 0.000 1.345 298 G CA 0.217 45.332 45.100 0.025 0.000 1.043 298 G HN 0.726 nan 8.290 nan 0.000 0.528 299 T N 0.168 114.723 114.554 0.003 0.000 2.937 299 T HA 0.376 4.726 4.350 0.000 0.000 0.297 299 T C -0.165 174.530 174.700 -0.009 0.000 0.991 299 T CA -0.294 61.803 62.100 -0.005 0.000 0.990 299 T CB 1.579 70.443 68.868 -0.007 0.000 0.991 299 T HN 0.377 nan 8.240 nan 0.000 0.440 300 V N 4.739 124.645 119.914 -0.014 0.000 2.540 300 V HA 0.159 4.279 4.120 0.000 0.000 0.297 300 V C 0.503 176.589 176.094 -0.014 0.000 1.024 300 V CA 0.088 62.378 62.300 -0.016 0.000 1.105 300 V CB 0.031 31.841 31.823 -0.022 0.000 0.938 300 V HN 0.781 nan 8.190 nan 0.000 0.482 301 I N 5.463 126.026 120.570 -0.012 0.000 2.395 301 I HA 0.224 4.394 4.170 0.000 0.000 0.282 301 I C 0.495 176.607 176.117 -0.008 0.000 1.107 301 I CA 0.105 61.399 61.300 -0.010 0.000 1.210 301 I CB 0.505 38.499 38.000 -0.009 0.000 1.456 301 I HN 0.732 nan 8.210 nan 0.000 0.504 302 S N 2.508 118.202 115.700 -0.009 0.000 2.565 302 S HA 0.373 4.843 4.470 0.000 0.000 0.290 302 S C 0.643 175.240 174.600 -0.005 0.000 1.150 302 S CA -0.806 57.389 58.200 -0.007 0.000 1.058 302 S CB 2.009 65.203 63.200 -0.010 0.000 1.032 302 S HN 0.524 nan 8.310 nan 0.000 0.510 303 E N 1.091 121.289 120.200 -0.003 0.000 2.347 303 E HA -0.099 4.252 4.350 0.000 0.000 0.196 303 E C 1.273 177.872 176.600 -0.003 0.000 1.008 303 E CA 0.619 57.018 56.400 -0.002 0.000 0.852 303 E CB -0.049 29.652 29.700 0.001 0.000 0.783 303 E HN 0.781 nan 8.360 nan 0.000 0.505 304 E N 0.540 120.738 120.200 -0.004 0.000 2.153 304 E HA -0.137 4.213 4.350 0.000 0.000 0.194 304 E C 1.352 177.949 176.600 -0.006 0.000 0.988 304 E CA 0.761 57.158 56.400 -0.005 0.000 0.811 304 E CB 0.049 29.745 29.700 -0.007 0.000 0.746 304 E HN 0.333 nan 8.360 nan 0.000 0.466 305 I N 0.027 120.593 120.570 -0.006 0.000 3.891 305 I HA 0.167 4.337 4.170 0.000 0.000 0.331 305 I C 0.755 176.868 176.117 -0.006 0.000 1.406 305 I CA -0.163 61.133 61.300 -0.007 0.000 1.139 305 I CB 0.287 38.282 38.000 -0.008 0.000 1.056 305 I HN 0.056 nan 8.210 nan 0.000 0.399 306 G N 2.166 110.963 108.800 -0.005 0.000 2.295 306 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 306 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 306 G C 0.043 174.940 174.900 -0.005 0.000 1.055 306 G CA 0.117 45.215 45.100 -0.004 0.000 0.922 306 G HN 0.372 nan 8.290 nan 0.000 0.503 307 M N -0.207 119.390 119.600 -0.005 0.000 2.363 307 M HA 0.499 4.979 4.480 0.000 0.000 0.343 307 M C 0.252 176.548 176.300 -0.006 0.000 1.165 307 M CA -0.305 54.991 55.300 -0.007 0.000 1.046 307 M CB 1.585 34.181 32.600 -0.008 0.000 1.648 307 M HN 0.238 nan 8.290 nan 0.000 0.452 308 E N 1.942 122.138 120.200 -0.007 0.000 2.212 308 E HA 0.321 4.671 4.350 0.000 0.000 0.268 308 E C 0.206 176.801 176.600 -0.008 0.000 0.902 308 E CA -0.524 55.872 56.400 -0.005 0.000 0.779 308 E CB 2.276 31.973 29.700 -0.005 0.000 1.172 308 E HN 0.668 nan 8.360 nan 0.000 0.409 309 L N 1.576 122.796 121.223 -0.005 0.000 2.201 309 L HA -0.161 4.179 4.340 0.000 0.000 0.212 309 L C 1.616 178.480 176.870 -0.011 0.000 1.105 309 L CA 1.032 55.868 54.840 -0.007 0.000 0.775 309 L CB -0.227 41.831 42.059 -0.002 0.000 0.913 309 L HN 0.532 nan 8.230 nan 0.000 0.440 310 E N 0.655 120.850 120.200 -0.009 0.000 2.106 310 E HA -0.138 4.212 4.350 0.000 0.000 0.192 310 E C 0.926 177.517 176.600 -0.015 0.000 0.984 310 E CA 1.047 57.440 56.400 -0.010 0.000 0.806 310 E CB -0.034 29.662 29.700 -0.007 0.000 0.750 310 E HN 0.306 nan 8.360 nan 0.000 0.458 311 K N 0.517 120.908 120.400 -0.015 0.000 3.165 311 K HA 0.438 4.758 4.320 0.000 0.000 0.259 311 K C -0.807 175.779 176.600 -0.023 0.000 1.282 311 K CA -0.215 56.062 56.287 -0.017 0.000 1.259 311 K CB 0.803 33.294 32.500 -0.014 0.000 1.546 311 K HN -0.028 nan 8.250 nan 0.000 0.384 312 A N 1.183 123.986 122.820 -0.029 0.000 2.335 312 A HA 0.417 4.737 4.320 0.000 0.000 0.304 312 A C 0.053 177.603 177.584 -0.057 0.000 1.118 312 A CA -0.684 51.330 52.037 -0.038 0.000 0.757 312 A CB 0.797 19.777 19.000 -0.034 0.000 1.188 312 A HN 0.298 nan 8.150 nan 0.000 0.460 313 T N -0.055 114.460 114.554 -0.066 0.000 2.923 313 T HA 0.522 4.872 4.350 0.000 0.000 0.281 313 T C 1.074 175.688 174.700 -0.143 0.000 0.995 313 T CA -0.755 61.289 62.100 -0.092 0.000 0.985 313 T CB 0.543 69.368 68.868 -0.071 0.000 1.114 313 T HN 0.381 nan 8.240 nan 0.000 0.548 314 L N -0.017 121.080 121.223 -0.211 0.000 2.447 314 L HA -0.035 4.305 4.340 0.000 0.000 0.225 314 L C 2.704 179.436 176.870 -0.230 0.000 1.148 314 L CA 1.296 55.911 54.840 -0.376 0.000 0.808 314 L CB -0.568 41.202 42.059 -0.480 0.000 0.928 314 L HN 0.861 nan 8.230 nan 0.000 0.448 315 E N 0.112 120.242 120.200 -0.117 0.000 2.230 315 E HA -0.163 4.187 4.350 0.000 0.000 0.192 315 E C 1.334 177.915 176.600 -0.032 0.000 0.987 315 E CA 0.649 57.019 56.400 -0.049 0.000 0.841 315 E CB 0.291 29.972 29.700 -0.033 0.000 0.783 315 E HN 0.469 nan 8.360 nan 0.000 0.481 316 D N 0.286 120.657 120.400 -0.048 0.000 2.194 316 D HA -0.057 4.583 4.640 0.000 0.000 0.204 316 D C 0.297 176.589 176.300 -0.013 0.000 0.964 316 D CA 0.310 54.294 54.000 -0.028 0.000 0.846 316 D CB 0.127 40.907 40.800 -0.033 0.000 0.962 316 D HN 0.131 nan 8.370 nan 0.000 0.490 317 L N 1.160 122.364 121.223 -0.032 0.000 2.485 317 L HA 0.206 4.546 4.340 0.000 0.000 0.275 317 L C 1.461 178.395 176.870 0.105 0.000 1.207 317 L CA 0.289 55.142 54.840 0.022 0.000 0.855 317 L CB 0.480 42.517 42.059 -0.037 0.000 1.114 317 L HN -0.148 nan 8.230 nan 0.000 0.485 318 G N 1.586 110.456 108.800 0.116 0.000 2.588 318 G HA2 0.529 4.489 3.960 0.000 0.000 0.281 318 G HA3 0.529 4.489 3.960 0.000 0.000 0.281 318 G C -0.986 174.012 174.900 0.164 0.000 1.236 318 G CA -0.235 44.932 45.100 0.111 0.000 0.969 318 G HN 0.587 nan 8.290 nan 0.000 0.504 319 Q N -1.921 117.936 119.800 0.096 0.000 2.479 319 Q HA 0.550 4.890 4.340 0.000 0.000 0.276 319 Q C -1.461 174.540 176.000 0.003 0.000 0.989 319 Q CA -0.735 55.093 55.803 0.040 0.000 0.864 319 Q CB 2.039 30.795 28.738 0.029 0.000 1.444 319 Q HN 1.058 nan 8.270 nan 0.000 0.388 320 A N 2.048 124.850 122.820 -0.031 0.000 2.606 320 A HA 0.444 4.764 4.320 0.000 0.000 0.293 320 A C -0.562 176.994 177.584 -0.046 0.000 1.082 320 A CA -0.615 51.409 52.037 -0.022 0.000 0.685 320 A CB 1.630 20.631 19.000 0.001 0.000 1.284 320 A HN 0.813 nan 8.150 nan 0.000 0.408 321 K N -0.421 119.958 120.400 -0.034 0.000 2.211 321 K HA -0.031 4.289 4.320 0.000 0.000 0.203 321 K C 0.706 177.285 176.600 -0.035 0.000 1.050 321 K CA 1.399 57.662 56.287 -0.039 0.000 0.945 321 K CB 0.113 32.597 32.500 -0.026 0.000 0.732 321 K HN 0.552 nan 8.250 nan 0.000 0.451 322 R N -0.147 120.339 120.500 -0.024 0.000 2.644 322 R HA 0.165 4.505 4.340 0.000 0.000 0.257 322 R C -2.062 174.233 176.300 -0.008 0.000 1.082 322 R CA -0.569 55.520 56.100 -0.018 0.000 0.927 322 R CB 1.654 31.946 30.300 -0.013 0.000 1.258 322 R HN -0.057 nan 8.270 nan 0.000 0.459 323 V N 0.590 120.500 119.914 -0.007 0.000 2.760 323 V HA 0.831 4.951 4.120 0.000 0.000 0.309 323 V C -1.231 174.858 176.094 -0.009 0.000 1.077 323 V CA -0.688 61.610 62.300 -0.005 0.000 0.910 323 V CB 2.025 33.851 31.823 0.005 0.000 1.008 323 V HN 0.430 nan 8.190 nan 0.000 0.424 324 V N 5.920 125.822 119.914 -0.021 0.000 2.588 324 V HA 0.644 4.764 4.120 0.000 0.000 0.304 324 V C -0.231 175.837 176.094 -0.043 0.000 1.042 324 V CA -0.422 61.868 62.300 -0.016 0.000 0.877 324 V CB 1.729 33.545 31.823 -0.011 0.000 0.996 324 V HN 1.050 nan 8.190 nan 0.000 0.425 325 I N 1.187 121.752 120.570 -0.008 0.000 2.466 325 I HA 0.677 4.847 4.170 0.000 0.000 0.289 325 I C -0.340 175.800 176.117 0.038 0.000 1.026 325 I CA -0.527 60.753 61.300 -0.034 0.000 1.078 325 I CB 1.915 39.901 38.000 -0.024 0.000 1.249 325 I HN 0.423 nan 8.210 nan 0.000 0.429 326 N N 4.887 123.539 118.700 -0.079 0.000 2.531 326 N HA 0.187 4.927 4.740 0.000 0.000 0.301 326 N C 0.712 175.947 175.510 -0.458 0.000 1.310 326 N CA -0.590 52.412 53.050 -0.080 0.000 0.949 326 N CB 0.582 39.019 38.487 -0.083 0.000 1.111 326 N HN 0.685 nan 8.380 nan 0.000 0.565 327 K N 0.146 120.298 120.400 -0.413 0.000 2.283 327 K HA -0.134 4.186 4.320 0.000 0.000 0.202 327 K C -0.607 175.669 176.600 -0.540 0.000 1.048 327 K CA 1.566 57.447 56.287 -0.676 0.000 0.948 327 K CB -0.009 32.380 32.500 -0.184 0.000 0.742 327 K HN 0.601 nan 8.250 nan 0.000 0.458 328 D N -1.119 119.078 120.400 -0.340 0.000 3.279 328 D HA 0.119 4.759 4.640 0.000 0.000 0.336 328 D C -1.109 175.074 176.300 -0.196 0.000 1.512 328 D CA -0.507 53.354 54.000 -0.232 0.000 0.754 328 D CB 0.734 41.450 40.800 -0.141 0.000 1.278 328 D HN -0.155 nan 8.370 nan 0.000 0.553 329 T N -0.253 114.153 114.554 -0.247 0.000 3.291 329 T HA 0.495 4.845 4.350 0.000 0.000 0.344 329 T C -1.181 173.315 174.700 -0.340 0.000 1.293 329 T CA -0.466 61.478 62.100 -0.261 0.000 1.108 329 T CB 2.008 70.772 68.868 -0.173 0.000 1.231 329 T HN -0.049 nan 8.240 nan 0.000 0.474 330 T N 2.331 116.536 114.554 -0.581 0.000 2.792 330 T HA 0.657 5.007 4.350 0.000 0.000 0.280 330 T C -0.453 173.934 174.700 -0.522 0.000 0.990 330 T CA -0.510 61.208 62.100 -0.637 0.000 0.960 330 T CB 1.611 69.846 68.868 -1.056 0.000 0.939 330 T HN 0.579 nan 8.240 nan 0.000 0.439 331 T N 4.023 118.437 114.554 -0.233 0.000 2.847 331 T HA 0.589 4.939 4.350 0.000 0.000 0.291 331 T C -0.517 174.168 174.700 -0.025 0.000 0.998 331 T CA -0.647 61.393 62.100 -0.100 0.000 0.967 331 T CB 0.022 68.848 68.868 -0.069 0.000 0.954 331 T HN 0.479 nan 8.240 nan 0.000 0.441 332 I N 6.635 127.229 120.570 0.040 0.000 2.304 332 I HA 0.399 4.569 4.170 0.000 0.000 0.291 332 I C -0.047 176.091 176.117 0.034 0.000 1.018 332 I CA -0.642 60.691 61.300 0.055 0.000 1.260 332 I CB 1.042 39.104 38.000 0.104 0.000 1.390 332 I HN 0.535 nan 8.210 nan 0.000 0.475 333 I N 5.929 126.508 120.570 0.016 0.000 2.312 333 I HA 0.209 4.379 4.170 0.000 0.000 0.290 333 I C -0.361 175.759 176.117 0.006 0.000 1.008 333 I CA -0.386 60.919 61.300 0.009 0.000 1.226 333 I CB 0.978 38.979 38.000 0.001 0.000 1.371 333 I HN 0.616 nan 8.210 nan 0.000 0.468 334 D N 4.857 125.261 120.400 0.007 0.000 4.044 334 D HA -0.106 4.534 4.640 0.000 0.000 0.242 334 D C 0.038 176.340 176.300 0.004 0.000 1.076 334 D CA 0.934 54.936 54.000 0.004 0.000 1.171 334 D CB -0.094 40.705 40.800 -0.002 0.000 0.866 334 D HN 0.818 nan 8.370 nan 0.000 0.413 335 G N 1.165 109.971 108.800 0.010 0.000 2.476 335 G HA2 0.446 4.406 3.960 0.000 0.000 0.286 335 G HA3 0.446 4.406 3.960 0.000 0.000 0.286 335 G C 1.327 176.233 174.900 0.009 0.000 1.177 335 G CA -0.384 44.723 45.100 0.012 0.000 0.870 335 G HN 0.396 nan 8.290 nan 0.000 0.528 336 V N 1.775 121.695 119.914 0.011 0.000 2.667 336 V HA 0.010 4.130 4.120 0.000 0.000 0.252 336 V C 2.270 178.373 176.094 0.015 0.000 1.065 336 V CA 1.159 63.467 62.300 0.013 0.000 1.083 336 V CB -1.239 30.597 31.823 0.022 0.000 0.692 336 V HN 0.883 nan 8.190 nan 0.000 0.468 337 G N 0.982 109.791 108.800 0.016 0.000 2.341 337 G HA2 -0.078 3.882 3.960 0.000 0.000 0.231 337 G HA3 -0.078 3.882 3.960 0.000 0.000 0.231 337 G C -0.119 174.786 174.900 0.009 0.000 1.206 337 G CA -0.082 45.026 45.100 0.012 0.000 0.865 337 G HN 0.574 nan 8.290 nan 0.000 0.515 338 E N 1.526 121.730 120.200 0.007 0.000 2.283 338 E HA 0.092 4.442 4.350 0.000 0.000 0.278 338 E C 0.912 177.514 176.600 0.003 0.000 1.027 338 E CA -0.323 56.081 56.400 0.005 0.000 0.843 338 E CB 1.525 31.229 29.700 0.005 0.000 1.062 338 E HN 0.687 nan 8.360 nan 0.000 0.401 339 E N 1.852 122.054 120.200 0.002 0.000 2.284 339 E HA -0.301 4.049 4.350 0.000 0.000 0.200 339 E C 1.688 178.288 176.600 -0.000 0.000 1.008 339 E CA 1.171 57.571 56.400 0.001 0.000 0.829 339 E CB -0.091 29.610 29.700 0.001 0.000 0.744 339 E HN 0.587 nan 8.360 nan 0.000 0.491 340 A N 1.630 124.450 122.820 0.000 0.000 1.841 340 A HA -0.069 4.251 4.320 0.000 0.000 0.214 340 A C 2.441 180.024 177.584 -0.002 0.000 1.195 340 A CA 1.636 53.672 52.037 -0.001 0.000 0.611 340 A CB -0.712 18.288 19.000 -0.000 0.000 0.835 340 A HN 0.302 nan 8.150 nan 0.000 0.443 341 A N -0.084 122.736 122.820 -0.001 0.000 1.877 341 A HA -0.074 4.246 4.320 0.000 0.000 0.216 341 A C 2.159 179.740 177.584 -0.004 0.000 1.186 341 A CA 1.556 53.591 52.037 -0.003 0.000 0.620 341 A CB -0.685 18.314 19.000 -0.002 0.000 0.822 341 A HN 0.498 nan 8.150 nan 0.000 0.443 342 I N -0.923 119.645 120.570 -0.003 0.000 2.076 342 I HA -0.299 3.871 4.170 0.000 0.000 0.237 342 I C 2.779 178.892 176.117 -0.005 0.000 1.059 342 I CA 1.965 63.263 61.300 -0.004 0.000 1.317 342 I CB -0.440 37.559 38.000 -0.001 0.000 1.037 342 I HN 0.376 nan 8.210 nan 0.000 0.398 343 Q N 1.347 121.145 119.800 -0.004 0.000 2.234 343 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 343 Q C 1.953 177.949 176.000 -0.006 0.000 0.980 343 Q CA 1.970 57.770 55.803 -0.005 0.000 0.869 343 Q CB -0.650 28.086 28.738 -0.003 0.000 0.912 343 Q HN 0.523 nan 8.270 nan 0.000 0.436 344 G N -0.218 108.578 108.800 -0.006 0.000 2.394 344 G HA2 -0.279 3.681 3.960 0.000 0.000 0.215 344 G HA3 -0.279 3.681 3.960 0.000 0.000 0.215 344 G C 1.546 176.440 174.900 -0.010 0.000 1.165 344 G CA 0.677 45.772 45.100 -0.007 0.000 0.784 344 G HN 0.356 nan 8.290 nan 0.000 0.535 345 R N 0.355 120.849 120.500 -0.011 0.000 2.105 345 R HA -0.024 4.316 4.340 0.000 0.000 0.239 345 R C 2.514 178.805 176.300 -0.016 0.000 1.135 345 R CA 1.484 57.576 56.100 -0.015 0.000 0.967 345 R CB -0.841 29.450 30.300 -0.016 0.000 0.861 345 R HN 0.222 nan 8.270 nan 0.000 0.442 346 V N 0.701 120.607 119.914 -0.013 0.000 2.295 346 V HA -0.217 3.903 4.120 0.000 0.000 0.246 346 V C 2.376 178.462 176.094 -0.013 0.000 1.049 346 V CA 1.937 64.229 62.300 -0.013 0.000 1.024 346 V CB -1.019 30.798 31.823 -0.010 0.000 0.648 346 V HN 0.551 nan 8.190 nan 0.000 0.447 347 A N -0.670 122.143 122.820 -0.011 0.000 1.908 347 A HA -0.313 4.008 4.320 0.000 0.000 0.218 347 A C 2.170 179.746 177.584 -0.013 0.000 1.181 347 A CA 2.153 54.184 52.037 -0.011 0.000 0.627 347 A CB -0.518 18.477 19.000 -0.009 0.000 0.818 347 A HN 0.651 nan 8.150 nan 0.000 0.445 348 Q N -0.413 119.378 119.800 -0.014 0.000 1.985 348 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 348 Q C 2.089 178.077 176.000 -0.019 0.000 0.996 348 Q CA 1.864 57.657 55.803 -0.016 0.000 0.851 348 Q CB -0.454 28.273 28.738 -0.018 0.000 0.921 348 Q HN 0.742 nan 8.270 nan 0.000 0.418 349 I N 0.342 120.898 120.570 -0.022 0.000 2.335 349 I HA -0.286 3.884 4.170 0.000 0.000 0.251 349 I C 2.559 178.661 176.117 -0.024 0.000 1.129 349 I CA 1.053 62.337 61.300 -0.027 0.000 1.402 349 I CB -0.311 37.671 38.000 -0.030 0.000 1.069 349 I HN 0.165 nan 8.210 nan 0.000 0.424 350 R N 0.797 121.285 120.500 -0.019 0.000 2.115 350 R HA -0.163 4.177 4.340 0.000 0.000 0.230 350 R C 2.277 178.568 176.300 -0.016 0.000 1.111 350 R CA 1.308 57.398 56.100 -0.017 0.000 0.976 350 R CB -0.014 30.278 30.300 -0.013 0.000 0.870 350 R HN 0.429 nan 8.270 nan 0.000 0.445 351 Q N -0.675 119.116 119.800 -0.015 0.000 2.187 351 Q HA -0.102 4.238 4.340 0.000 0.000 0.199 351 Q C 1.995 177.986 176.000 -0.016 0.000 0.957 351 Q CA 0.759 56.554 55.803 -0.014 0.000 0.857 351 Q CB 0.230 28.960 28.738 -0.012 0.000 0.929 351 Q HN 0.393 nan 8.270 nan 0.000 0.453 352 Q N 0.591 120.379 119.800 -0.020 0.000 2.112 352 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 352 Q C 2.101 178.087 176.000 -0.023 0.000 0.987 352 Q CA 1.287 57.076 55.803 -0.023 0.000 0.858 352 Q CB -0.340 28.380 28.738 -0.030 0.000 0.905 352 Q HN 0.492 nan 8.270 nan 0.000 0.420 353 I N 1.129 121.685 120.570 -0.023 0.000 2.361 353 I HA -0.238 3.932 4.170 0.000 0.000 0.251 353 I C 2.149 178.257 176.117 -0.015 0.000 1.133 353 I CA 0.914 62.201 61.300 -0.022 0.000 1.413 353 I CB -0.303 37.684 38.000 -0.021 0.000 1.073 353 I HN 0.146 nan 8.210 nan 0.000 0.424 354 E N 1.251 121.443 120.200 -0.013 0.000 2.047 354 E HA -0.188 4.162 4.350 0.000 0.000 0.191 354 E C 1.746 178.341 176.600 -0.008 0.000 0.987 354 E CA 1.201 57.595 56.400 -0.009 0.000 0.799 354 E CB -0.329 29.366 29.700 -0.009 0.000 0.752 354 E HN 0.614 nan 8.360 nan 0.000 0.449 355 E N 1.024 121.219 120.200 -0.009 0.000 2.502 355 E HA 0.172 4.522 4.350 0.000 0.000 0.194 355 E C 0.298 176.894 176.600 -0.007 0.000 1.062 355 E CA -0.037 56.358 56.400 -0.008 0.000 0.867 355 E CB 0.182 29.877 29.700 -0.009 0.000 0.888 355 E HN 0.069 nan 8.360 nan 0.000 0.510 356 A N 1.679 124.494 122.820 -0.009 0.000 2.524 356 A HA 0.067 4.387 4.320 0.000 0.000 0.250 356 A C 1.229 178.814 177.584 0.001 0.000 1.078 356 A CA 0.260 52.293 52.037 -0.007 0.000 0.761 356 A CB -0.006 18.987 19.000 -0.011 0.000 1.012 356 A HN 0.235 nan 8.150 nan 0.000 0.500 357 T N -0.755 113.803 114.554 0.007 0.000 3.054 357 T HA 0.373 4.723 4.350 0.000 0.000 0.255 357 T C 0.478 175.190 174.700 0.021 0.000 1.035 357 T CA 0.456 62.563 62.100 0.011 0.000 0.941 357 T CB -0.109 68.765 68.868 0.010 0.000 1.026 357 T HN 0.824 nan 8.240 nan 0.000 0.533 358 S N -0.223 115.494 115.700 0.028 0.000 2.541 358 S HA 0.366 4.836 4.470 0.000 0.000 0.280 358 S C 0.029 174.662 174.600 0.055 0.000 1.112 358 S CA -0.638 57.593 58.200 0.051 0.000 0.925 358 S CB 1.631 64.878 63.200 0.078 0.000 1.067 358 S HN 0.096 nan 8.310 nan 0.000 0.479 359 D N 2.116 122.557 120.400 0.067 0.000 2.117 359 D HA -0.116 4.524 4.640 0.000 0.000 0.197 359 D C 1.314 177.667 176.300 0.089 0.000 0.987 359 D CA 1.430 55.468 54.000 0.064 0.000 0.829 359 D CB -0.222 40.618 40.800 0.067 0.000 0.961 359 D HN 0.711 nan 8.370 nan 0.000 0.460 360 Y N 2.303 122.604 120.300 0.001 0.000 2.081 360 Y HA -0.251 4.299 4.550 0.000 0.000 0.280 360 Y C 1.637 177.535 175.900 -0.004 0.000 1.163 360 Y CA 1.973 60.074 58.100 0.002 0.000 1.135 360 Y CB -0.486 37.977 38.460 0.004 0.000 0.970 360 Y HN -0.109 nan 8.280 nan 0.000 0.498 361 D N -0.727 119.647 120.400 -0.042 0.000 2.144 361 D HA -0.154 4.486 4.640 0.000 0.000 0.199 361 D C 2.278 178.503 176.300 -0.124 0.000 0.984 361 D CA 1.458 55.381 54.000 -0.128 0.000 0.834 361 D CB -0.279 40.506 40.800 -0.025 0.000 0.955 361 D HN 0.288 nan 8.370 nan 0.000 0.465 362 R N 0.575 121.035 120.500 -0.066 0.000 2.073 362 R HA -0.129 4.211 4.340 0.000 0.000 0.234 362 R C 1.758 178.015 176.300 -0.072 0.000 1.134 362 R CA 1.099 57.168 56.100 -0.051 0.000 0.952 362 R CB 0.121 30.410 30.300 -0.018 0.000 0.850 362 R HN 0.109 nan 8.270 nan 0.000 0.433 363 E N 0.828 120.976 120.200 -0.087 0.000 2.031 363 E HA -0.192 4.158 4.350 0.000 0.000 0.193 363 E C 1.898 178.419 176.600 -0.131 0.000 0.994 363 E CA 1.022 57.370 56.400 -0.087 0.000 0.800 363 E CB -0.170 29.489 29.700 -0.067 0.000 0.752 363 E HN 0.200 nan 8.360 nan 0.000 0.447 364 K N 0.843 121.099 120.400 -0.239 0.000 2.113 364 K HA -0.091 4.229 4.320 0.000 0.000 0.208 364 K C 2.401 178.915 176.600 -0.143 0.000 1.047 364 K CA 0.727 56.872 56.287 -0.237 0.000 0.928 364 K CB -0.579 31.693 32.500 -0.380 0.000 0.716 364 K HN 0.204 nan 8.250 nan 0.000 0.446 365 L N 0.741 121.891 121.223 -0.123 0.000 2.056 365 L HA -0.175 4.165 4.340 0.000 0.000 0.207 365 L C 2.503 179.337 176.870 -0.060 0.000 1.078 365 L CA 1.147 55.938 54.840 -0.082 0.000 0.749 365 L CB -0.374 41.643 42.059 -0.069 0.000 0.901 365 L HN 0.224 nan 8.230 nan 0.000 0.433 366 Q N -0.238 119.529 119.800 -0.055 0.000 2.224 366 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 366 Q C 2.000 177.981 176.000 -0.032 0.000 0.970 366 Q CA 1.140 56.920 55.803 -0.037 0.000 0.865 366 Q CB 0.007 28.727 28.738 -0.030 0.000 0.922 366 Q HN 0.530 nan 8.270 nan 0.000 0.445 367 E N 0.443 120.618 120.200 -0.042 0.000 2.072 367 E HA -0.145 4.205 4.350 0.000 0.000 0.191 367 E C 2.040 178.626 176.600 -0.023 0.000 0.985 367 E CA 0.639 57.022 56.400 -0.029 0.000 0.801 367 E CB 0.068 29.747 29.700 -0.035 0.000 0.750 367 E HN 0.265 nan 8.360 nan 0.000 0.452 368 R N 0.511 120.990 120.500 -0.036 0.000 2.066 368 R HA -0.121 4.219 4.340 0.000 0.000 0.232 368 R C 2.735 179.021 176.300 -0.023 0.000 1.131 368 R CA 1.613 57.694 56.100 -0.032 0.000 0.955 368 R CB -0.694 29.579 30.300 -0.046 0.000 0.851 368 R HN 0.200 nan 8.270 nan 0.000 0.432 369 V N -1.149 118.750 119.914 -0.024 0.000 2.343 369 V HA -0.140 3.980 4.120 0.000 0.000 0.247 369 V C 2.371 178.459 176.094 -0.011 0.000 1.051 369 V CA 1.818 64.108 62.300 -0.018 0.000 1.036 369 V CB -1.122 30.689 31.823 -0.019 0.000 0.654 369 V HN 0.255 nan 8.190 nan 0.000 0.451 370 A N 0.394 123.208 122.820 -0.010 0.000 1.908 370 A HA -0.197 4.123 4.320 0.000 0.000 0.218 370 A C 2.364 179.949 177.584 0.002 0.000 1.181 370 A CA 2.277 54.311 52.037 -0.004 0.000 0.627 370 A CB -0.582 18.415 19.000 -0.004 0.000 0.818 370 A HN 0.629 nan 8.150 nan 0.000 0.445 371 K N -1.228 119.174 120.400 0.004 0.000 2.001 371 K HA -0.035 4.285 4.320 0.000 0.000 0.208 371 K C 1.879 178.487 176.600 0.013 0.000 1.048 371 K CA 1.268 57.564 56.287 0.016 0.000 0.932 371 K CB -0.293 32.222 32.500 0.024 0.000 0.715 371 K HN 0.346 nan 8.250 nan 0.000 0.437 372 L N 0.376 121.601 121.223 0.004 0.000 2.156 372 L HA -0.040 4.300 4.340 0.000 0.000 0.208 372 L C 1.838 178.709 176.870 0.001 0.000 1.095 372 L CA 1.494 56.334 54.840 0.001 0.000 0.770 372 L CB -0.245 41.809 42.059 -0.009 0.000 0.914 372 L HN 0.102 nan 8.230 nan 0.000 0.439 373 A N -1.856 120.964 122.820 -0.000 0.000 2.220 373 A HA 0.336 4.656 4.320 0.000 0.000 0.211 373 A C 2.128 179.713 177.584 0.001 0.000 1.176 373 A CA 0.543 52.579 52.037 -0.001 0.000 0.834 373 A CB -0.645 18.353 19.000 -0.004 0.000 0.868 373 A HN 0.409 nan 8.150 nan 0.000 0.488 374 G N -0.404 108.398 108.800 0.004 0.000 2.408 374 G HA2 0.379 4.339 3.960 0.000 0.000 0.215 374 G HA3 0.379 4.339 3.960 0.000 0.000 0.215 374 G C 1.150 176.054 174.900 0.006 0.000 1.156 374 G CA 0.707 45.809 45.100 0.004 0.000 0.793 374 G HN 1.609 nan 8.290 nan 0.000 0.535 375 G N -1.545 107.261 108.800 0.009 0.000 2.584 375 G HA2 0.010 3.970 3.960 0.000 0.000 0.229 375 G HA3 0.010 3.970 3.960 0.000 0.000 0.229 375 G C -0.690 174.216 174.900 0.010 0.000 1.320 375 G CA -0.178 44.928 45.100 0.009 0.000 0.891 375 G HN 1.107 nan 8.290 nan 0.000 0.573 376 V N 0.517 120.436 119.914 0.008 0.000 2.610 376 V HA 0.677 4.797 4.120 0.000 0.000 0.298 376 V C 0.674 176.769 176.094 0.003 0.000 1.067 376 V CA -0.031 62.272 62.300 0.006 0.000 0.894 376 V CB 1.093 32.920 31.823 0.008 0.000 1.015 376 V HN 2.177 nan 8.190 nan 0.000 0.432 377 A N 4.715 127.536 122.820 0.001 0.000 2.440 377 A HA 0.685 5.005 4.320 0.000 0.000 0.251 377 A C -0.322 177.263 177.584 0.000 0.000 1.089 377 A CA -0.095 51.942 52.037 0.001 0.000 0.779 377 A CB 0.589 19.588 19.000 -0.000 0.000 1.022 377 A HN 0.828 nan 8.150 nan 0.000 0.492 378 V N 4.420 124.335 119.914 0.001 0.000 2.444 378 V HA 0.315 4.435 4.120 0.000 0.000 0.294 378 V C -0.268 175.827 176.094 0.001 0.000 1.022 378 V CA -0.158 62.142 62.300 0.001 0.000 0.850 378 V CB 1.356 33.179 31.823 0.000 0.000 0.992 378 V HN 0.734 nan 8.190 nan 0.000 0.426 379 I N 4.984 125.554 120.570 0.002 0.000 2.312 379 I HA 0.401 4.571 4.170 0.000 0.000 0.290 379 I C 0.108 176.226 176.117 0.002 0.000 1.008 379 I CA -0.459 60.842 61.300 0.002 0.000 1.226 379 I CB 1.185 39.187 38.000 0.003 0.000 1.371 379 I HN 0.494 nan 8.210 nan 0.000 0.468 380 K N 6.028 126.429 120.400 0.001 0.000 2.281 380 K HA 0.422 4.742 4.320 0.000 0.000 0.272 380 K C -0.630 175.970 176.600 0.001 0.000 1.048 380 K CA -0.640 55.647 56.287 0.001 0.000 0.898 380 K CB 1.795 34.294 32.500 -0.000 0.000 1.128 380 K HN 0.324 nan 8.250 nan 0.000 0.460 381 V N 2.841 122.756 119.914 0.001 0.000 2.763 381 V HA 0.002 4.122 4.120 0.000 0.000 0.306 381 V C 1.483 177.578 176.094 0.001 0.000 1.059 381 V CA -0.039 62.262 62.300 0.001 0.000 1.138 381 V CB 0.721 32.545 31.823 0.002 0.000 0.940 381 V HN 0.959 nan 8.190 nan 0.000 0.489 382 G N 2.332 111.132 108.800 0.000 0.000 2.413 382 G HA2 0.439 4.399 3.960 0.000 0.000 0.300 382 G HA3 0.439 4.399 3.960 0.000 0.000 0.300 382 G C 0.279 175.179 174.900 -0.000 0.000 1.370 382 G CA 0.528 45.628 45.100 -0.000 0.000 1.110 382 G HN 1.274 nan 8.290 nan 0.000 0.596 383 A N -3.002 119.817 122.820 -0.001 0.000 3.117 383 A HA 0.838 5.158 4.320 0.000 0.000 0.158 383 A C 0.516 178.099 177.584 -0.001 0.000 1.138 383 A CA 1.000 53.036 52.037 -0.001 0.000 2.059 383 A CB -0.456 18.544 19.000 -0.001 0.000 2.607 383 A HN 2.599 nan 8.150 nan 0.000 1.059 384 A N -0.525 122.294 122.820 -0.001 0.000 2.773 384 A HA 0.537 4.857 4.320 0.000 0.000 0.277 384 A C 0.998 178.581 177.584 -0.001 0.000 1.374 384 A CA 1.258 53.294 52.037 -0.001 0.000 0.725 384 A CB -2.619 16.380 19.000 -0.001 0.000 1.108 384 A HN 3.479 nan 8.150 nan 0.000 0.392 385 T N -2.503 112.051 114.554 -0.001 0.000 0.556 385 T HA -0.059 4.291 4.350 0.000 0.000 0.772 385 T C 0.275 174.974 174.700 -0.001 0.000 0.992 385 T CA 1.311 63.410 62.100 -0.001 0.000 4.069 385 T CB -1.188 67.679 68.868 -0.002 0.000 2.298 385 T HN 1.904 nan 8.240 nan 0.000 0.397 386 E N 1.301 121.500 120.200 -0.001 0.000 2.171 386 E HA -0.161 4.189 4.350 0.000 0.000 0.197 386 E C 1.952 178.552 176.600 -0.001 0.000 0.997 386 E CA 2.208 58.607 56.400 -0.001 0.000 0.810 386 E CB -0.113 29.586 29.700 -0.001 0.000 0.738 386 E HN 0.671 nan 8.360 nan 0.000 0.467 387 V N 1.166 121.079 119.914 -0.002 0.000 2.270 387 V HA -0.239 3.881 4.120 0.000 0.000 0.245 387 V C 2.129 178.222 176.094 -0.002 0.000 1.043 387 V CA 2.207 64.506 62.300 -0.002 0.000 1.014 387 V CB -0.612 31.209 31.823 -0.002 0.000 0.645 387 V HN 0.279 nan 8.190 nan 0.000 0.447 388 E N -0.281 119.918 120.200 -0.002 0.000 2.153 388 E HA -0.238 4.112 4.350 0.000 0.000 0.194 388 E C 2.171 178.770 176.600 -0.001 0.000 0.988 388 E CA 1.363 57.762 56.400 -0.002 0.000 0.811 388 E CB -0.238 29.461 29.700 -0.002 0.000 0.746 388 E HN 0.443 nan 8.360 nan 0.000 0.466 389 M N 1.219 120.818 119.600 -0.001 0.000 2.067 389 M HA -0.157 4.323 4.480 0.000 0.000 0.260 389 M C 1.675 177.974 176.300 -0.001 0.000 1.069 389 M CA 1.554 56.854 55.300 -0.001 0.000 1.117 389 M CB -0.162 32.438 32.600 -0.001 0.000 1.334 389 M HN -0.136 nan 8.290 nan 0.000 0.407 390 K N 0.450 120.850 120.400 -0.001 0.000 2.211 390 K HA -0.179 4.141 4.320 0.000 0.000 0.204 390 K C 1.871 178.471 176.600 -0.001 0.000 1.047 390 K CA 1.354 57.640 56.287 -0.001 0.000 0.935 390 K CB -0.537 31.962 32.500 -0.001 0.000 0.728 390 K HN 0.609 nan 8.250 nan 0.000 0.452 391 E N 1.311 121.510 120.200 -0.002 0.000 2.016 391 E HA -0.162 4.188 4.350 0.000 0.000 0.190 391 E C 2.071 178.670 176.600 -0.002 0.000 0.985 391 E CA 0.917 57.316 56.400 -0.002 0.000 0.802 391 E CB 0.052 29.750 29.700 -0.003 0.000 0.762 391 E HN 0.138 nan 8.360 nan 0.000 0.448 392 K N 1.052 121.451 120.400 -0.001 0.000 2.113 392 K HA -0.238 4.082 4.320 0.000 0.000 0.208 392 K C 2.248 178.849 176.600 0.001 0.000 1.047 392 K CA 1.695 57.982 56.287 -0.000 0.000 0.928 392 K CB -0.093 32.407 32.500 0.000 0.000 0.716 392 K HN -0.036 nan 8.250 nan 0.000 0.446 393 K N -0.012 120.389 120.400 0.001 0.000 2.097 393 K HA -0.145 4.175 4.320 0.000 0.000 0.206 393 K C 1.912 178.514 176.600 0.004 0.000 1.049 393 K CA 1.244 57.532 56.287 0.003 0.000 0.933 393 K CB -0.158 32.343 32.500 0.002 0.000 0.717 393 K HN 0.239 nan 8.250 nan 0.000 0.442 394 A N 1.390 124.210 122.820 0.001 0.000 1.898 394 A HA -0.137 4.183 4.320 0.000 0.000 0.216 394 A C 2.077 179.661 177.584 0.001 0.000 1.181 394 A CA 1.299 53.335 52.037 -0.001 0.000 0.620 394 A CB -0.422 18.575 19.000 -0.005 0.000 0.819 394 A HN 0.308 nan 8.150 nan 0.000 0.442 395 R N -0.647 119.854 120.500 0.001 0.000 2.073 395 R HA -0.090 4.250 4.340 0.000 0.000 0.234 395 R C 2.037 178.342 176.300 0.009 0.000 1.134 395 R CA 1.503 57.605 56.100 0.003 0.000 0.952 395 R CB -0.622 29.679 30.300 0.001 0.000 0.850 395 R HN 0.391 nan 8.270 nan 0.000 0.433 396 V N 1.375 121.295 119.914 0.009 0.000 2.407 396 V HA -0.241 3.879 4.120 0.000 0.000 0.248 396 V C 2.028 178.136 176.094 0.022 0.000 1.055 396 V CA 1.810 64.118 62.300 0.013 0.000 1.049 396 V CB -0.455 31.374 31.823 0.010 0.000 0.662 396 V HN 0.362 nan 8.190 nan 0.000 0.455 397 E N -0.173 120.040 120.200 0.022 0.000 2.051 397 E HA -0.218 4.132 4.350 0.000 0.000 0.192 397 E C 2.014 178.647 176.600 0.055 0.000 0.991 397 E CA 1.499 57.919 56.400 0.034 0.000 0.799 397 E CB -0.150 29.563 29.700 0.023 0.000 0.748 397 E HN 0.626 nan 8.360 nan 0.000 0.449 398 D N 0.320 120.739 120.400 0.032 0.000 2.097 398 D HA -0.101 4.539 4.640 0.000 0.000 0.197 398 D C 1.951 178.290 176.300 0.065 0.000 0.984 398 D CA 1.176 55.195 54.000 0.033 0.000 0.826 398 D CB -0.247 40.551 40.800 -0.004 0.000 0.973 398 D HN 0.126 nan 8.370 nan 0.000 0.460 399 A N 1.100 123.945 122.820 0.042 0.000 1.940 399 A HA -0.176 4.144 4.320 0.000 0.000 0.219 399 A C 2.177 179.791 177.584 0.048 0.000 1.176 399 A CA 1.112 53.172 52.037 0.039 0.000 0.631 399 A CB -0.698 18.316 19.000 0.022 0.000 0.814 399 A HN 0.228 nan 8.150 nan 0.000 0.446 400 L N -0.841 120.413 121.223 0.052 0.000 1.994 400 L HA -0.180 4.160 4.340 0.000 0.000 0.208 400 L C 2.414 179.315 176.870 0.051 0.000 1.071 400 L CA 2.698 57.563 54.840 0.041 0.000 0.745 400 L CB -0.903 41.177 42.059 0.035 0.000 0.892 400 L HN 0.617 nan 8.230 nan 0.000 0.431 401 H N -0.179 118.890 119.070 -0.002 0.000 2.319 401 H HA -0.173 4.383 4.556 0.000 0.000 0.297 401 H C 1.905 177.233 175.328 0.000 0.000 1.097 401 H CA 1.926 57.973 56.048 -0.002 0.000 1.285 401 H CB 0.060 29.821 29.762 -0.002 0.000 1.368 401 H HN 0.490 nan 8.280 nan 0.000 0.495 402 A N -0.173 122.762 122.820 0.191 0.000 1.873 402 A HA -0.127 4.193 4.320 0.000 0.000 0.215 402 A C 2.695 180.305 177.584 0.043 0.000 1.186 402 A CA 1.999 54.111 52.037 0.125 0.000 0.616 402 A CB -0.979 18.074 19.000 0.089 0.000 0.823 402 A HN 0.523 nan 8.150 nan 0.000 0.442 403 T N -0.493 114.077 114.554 0.026 0.000 2.788 403 T HA -0.137 4.213 4.350 0.000 0.000 0.268 403 T C 2.143 176.833 174.700 -0.016 0.000 1.044 403 T CA 1.318 63.422 62.100 0.006 0.000 1.139 403 T CB -0.247 68.625 68.868 0.006 0.000 0.867 403 T HN 0.303 nan 8.240 nan 0.000 0.454 404 R N 1.518 121.992 120.500 -0.043 0.000 2.073 404 R HA 0.066 4.406 4.340 0.000 0.000 0.234 404 R C 2.595 178.853 176.300 -0.069 0.000 1.134 404 R CA 1.853 57.909 56.100 -0.074 0.000 0.952 404 R CB -1.114 29.102 30.300 -0.140 0.000 0.850 404 R HN 0.422 nan 8.270 nan 0.000 0.433 405 A N 0.466 123.241 122.820 -0.076 0.000 1.902 405 A HA -0.085 4.235 4.320 0.000 0.000 0.217 405 A C 2.380 179.957 177.584 -0.012 0.000 1.181 405 A CA 1.993 54.005 52.037 -0.041 0.000 0.623 405 A CB -0.756 18.241 19.000 -0.005 0.000 0.818 405 A HN 0.437 nan 8.150 nan 0.000 0.443 406 A N -0.616 122.202 122.820 -0.003 0.000 1.933 406 A HA -0.022 4.298 4.320 0.000 0.000 0.218 406 A C 2.214 179.797 177.584 -0.002 0.000 1.175 406 A CA 1.816 53.854 52.037 0.003 0.000 0.628 406 A CB -0.901 18.103 19.000 0.007 0.000 0.814 406 A HN 0.402 nan 8.150 nan 0.000 0.444 407 V N 0.038 119.947 119.914 -0.008 0.000 2.407 407 V HA -0.257 3.863 4.120 0.000 0.000 0.248 407 V C 2.392 178.481 176.094 -0.008 0.000 1.055 407 V CA 2.253 64.548 62.300 -0.009 0.000 1.049 407 V CB -0.774 31.041 31.823 -0.013 0.000 0.662 407 V HN 0.645 nan 8.190 nan 0.000 0.455 408 E N -0.151 120.041 120.200 -0.013 0.000 2.047 408 E HA -0.178 4.172 4.350 0.000 0.000 0.191 408 E C 1.624 178.223 176.600 -0.003 0.000 0.987 408 E CA 1.431 57.825 56.400 -0.010 0.000 0.799 408 E CB 0.012 29.703 29.700 -0.015 0.000 0.752 408 E HN 0.666 nan 8.360 nan 0.000 0.449 409 E N -0.924 119.276 120.200 -0.000 0.000 2.715 409 E HA 0.231 4.581 4.350 0.000 0.000 0.224 409 E C 0.154 176.758 176.600 0.006 0.000 0.962 409 E CA 0.104 56.506 56.400 0.004 0.000 1.145 409 E CB 1.695 31.398 29.700 0.006 0.000 1.083 409 E HN 0.227 nan 8.360 nan 0.000 0.506 410 G N 1.182 109.985 108.800 0.006 0.000 2.698 410 G HA2 -0.186 3.774 3.960 0.000 0.000 0.225 410 G HA3 -0.186 3.774 3.960 0.000 0.000 0.225 410 G C -0.342 174.564 174.900 0.011 0.000 1.345 410 G CA -0.496 44.608 45.100 0.008 0.000 0.871 410 G HN 0.496 nan 8.290 nan 0.000 0.540 411 V N -2.744 117.177 119.914 0.012 0.000 3.074 411 V HA 0.994 5.114 4.120 0.000 0.000 0.314 411 V C 0.551 176.654 176.094 0.015 0.000 1.117 411 V CA 0.052 62.361 62.300 0.014 0.000 1.014 411 V CB 1.384 33.215 31.823 0.013 0.000 1.057 411 V HN 2.477 nan 8.190 nan 0.000 0.438 412 V N -1.230 118.694 119.914 0.017 0.000 3.159 412 V HA 1.001 5.121 4.120 0.000 0.000 0.308 412 V C 0.403 176.508 176.094 0.018 0.000 1.190 412 V CA -0.712 61.599 62.300 0.018 0.000 1.037 412 V CB 1.183 33.017 31.823 0.019 0.000 1.060 412 V HN 2.119 nan 8.190 nan 0.000 0.437 413 A N 1.082 123.915 122.820 0.021 0.000 2.546 413 A HA 0.612 4.932 4.320 0.000 0.000 0.243 413 A C 0.924 178.517 177.584 0.016 0.000 1.063 413 A CA 0.763 52.812 52.037 0.019 0.000 0.757 413 A CB -0.492 18.524 19.000 0.027 0.000 0.991 413 A HN 2.017 nan 8.150 nan 0.000 0.503 414 G N 0.553 109.358 108.800 0.009 0.000 2.531 414 G HA2 0.522 4.482 3.960 0.000 0.000 0.253 414 G HA3 0.522 4.482 3.960 0.000 0.000 0.253 414 G C 1.147 176.050 174.900 0.006 0.000 1.439 414 G CA -0.053 45.051 45.100 0.007 0.000 1.056 414 G HN 2.269 nan 8.290 nan 0.000 0.555 415 G N -1.985 106.817 108.800 0.004 0.000 2.203 415 G HA2 0.203 4.163 3.960 0.000 0.000 0.263 415 G HA3 0.203 4.163 3.960 0.000 0.000 0.263 415 G C 1.527 176.440 174.900 0.021 0.000 1.012 415 G CA 1.207 46.313 45.100 0.010 0.000 0.749 415 G HN 2.455 nan 8.290 nan 0.000 0.512 416 G N -2.320 106.492 108.800 0.019 0.000 2.175 416 G HA2 -0.136 3.824 3.960 0.000 0.000 0.265 416 G HA3 -0.136 3.824 3.960 0.000 0.000 0.265 416 G C 1.861 176.776 174.900 0.026 0.000 0.979 416 G CA 1.941 47.054 45.100 0.022 0.000 0.663 416 G HN 2.213 nan 8.290 nan 0.000 0.533 417 V N -0.948 118.983 119.914 0.028 0.000 2.719 417 V HA 0.365 4.485 4.120 0.000 0.000 0.252 417 V C 2.742 178.857 176.094 0.036 0.000 1.065 417 V CA 2.042 64.363 62.300 0.035 0.000 1.086 417 V CB -0.441 31.404 31.823 0.037 0.000 0.700 417 V HN 1.347 nan 8.190 nan 0.000 0.467 418 A N 0.872 123.709 122.820 0.029 0.000 1.851 418 A HA -0.134 4.186 4.320 0.000 0.000 0.216 418 A C 2.211 179.810 177.584 0.026 0.000 1.195 418 A CA 2.368 54.422 52.037 0.028 0.000 0.622 418 A CB -0.847 18.167 19.000 0.023 0.000 0.831 418 A HN 0.597 nan 8.150 nan 0.000 0.444 419 L N -0.742 120.495 121.223 0.023 0.000 2.131 419 L HA -0.166 4.174 4.340 0.000 0.000 0.210 419 L C 2.487 179.370 176.870 0.023 0.000 1.092 419 L CA 1.064 55.917 54.840 0.021 0.000 0.759 419 L CB -0.422 41.648 42.059 0.019 0.000 0.903 419 L HN 0.403 nan 8.230 nan 0.000 0.435 420 I N -0.872 119.715 120.570 0.028 0.000 2.315 420 I HA -0.225 3.945 4.170 0.000 0.000 0.248 420 I C 2.675 178.813 176.117 0.035 0.000 1.117 420 I CA 0.768 62.087 61.300 0.032 0.000 1.404 420 I CB -0.169 37.854 38.000 0.039 0.000 1.071 420 I HN 0.251 nan 8.210 nan 0.000 0.419 421 R N 0.147 120.670 120.500 0.038 0.000 2.092 421 R HA -0.059 4.281 4.340 0.000 0.000 0.231 421 R C 2.233 178.550 176.300 0.028 0.000 1.119 421 R CA 0.968 57.090 56.100 0.038 0.000 0.970 421 R CB -0.868 29.457 30.300 0.042 0.000 0.864 421 R HN 0.244 nan 8.270 nan 0.000 0.440 422 V N 1.379 121.307 119.914 0.024 0.000 2.295 422 V HA -0.222 3.898 4.120 0.000 0.000 0.246 422 V C 2.562 178.665 176.094 0.016 0.000 1.049 422 V CA 1.836 64.147 62.300 0.018 0.000 1.024 422 V CB -0.874 30.957 31.823 0.015 0.000 0.648 422 V HN 0.305 nan 8.190 nan 0.000 0.447 423 A N 0.929 123.759 122.820 0.017 0.000 1.873 423 A HA -0.273 4.047 4.320 0.000 0.000 0.218 423 A C 2.569 180.162 177.584 0.015 0.000 1.193 423 A CA 2.755 54.801 52.037 0.015 0.000 0.629 423 A CB -1.034 17.976 19.000 0.016 0.000 0.826 423 A HN 0.713 nan 8.150 nan 0.000 0.447 424 S N -0.099 115.612 115.700 0.018 0.000 2.400 424 S HA -0.184 4.286 4.470 0.000 0.000 0.232 424 S C 1.684 176.293 174.600 0.014 0.000 1.025 424 S CA 1.579 59.789 58.200 0.018 0.000 0.993 424 S CB -0.418 62.795 63.200 0.023 0.000 0.808 424 S HN 0.615 nan 8.310 nan 0.000 0.478 425 K N 0.681 121.090 120.400 0.014 0.000 2.439 425 K HA 0.216 4.536 4.320 0.000 0.000 0.197 425 K C 1.042 177.647 176.600 0.009 0.000 1.041 425 K CA 0.562 56.856 56.287 0.012 0.000 0.970 425 K CB -0.198 32.309 32.500 0.012 0.000 0.773 425 K HN 0.457 nan 8.250 nan 0.000 0.479 426 L N -0.214 121.014 121.223 0.008 0.000 2.769 426 L HA 0.217 4.557 4.340 0.000 0.000 0.240 426 L C 1.790 178.663 176.870 0.006 0.000 1.163 426 L CA -0.187 54.657 54.840 0.006 0.000 0.962 426 L CB 0.037 42.099 42.059 0.006 0.000 1.258 426 L HN 0.023 nan 8.230 nan 0.000 0.513 427 A N 0.144 122.968 122.820 0.007 0.000 2.084 427 A HA -0.199 4.121 4.320 0.000 0.000 0.221 427 A C 1.541 179.127 177.584 0.004 0.000 1.161 427 A CA 1.695 53.736 52.037 0.006 0.000 0.653 427 A CB -0.208 18.796 19.000 0.006 0.000 0.802 427 A HN 0.369 nan 8.150 nan 0.000 0.457 428 D N -1.293 119.110 120.400 0.004 0.000 2.369 428 D HA 0.168 4.808 4.640 0.000 0.000 0.211 428 D C 0.188 176.490 176.300 0.002 0.000 1.077 428 D CA -0.301 53.700 54.000 0.003 0.000 0.842 428 D CB 0.010 40.811 40.800 0.002 0.000 0.947 428 D HN 0.345 nan 8.370 nan 0.000 0.509 429 L N 1.872 123.096 121.223 0.003 0.000 2.490 429 L HA 0.087 4.427 4.340 0.000 0.000 0.274 429 L C 0.105 176.976 176.870 0.002 0.000 1.201 429 L CA 0.652 55.493 54.840 0.002 0.000 0.869 429 L CB 0.166 42.226 42.059 0.002 0.000 1.123 429 L HN -0.207 nan 8.230 nan 0.000 0.484 430 R N 2.976 123.477 120.500 0.001 0.000 2.799 430 R HA 0.700 5.040 4.340 0.000 0.000 0.270 430 R C -0.293 176.007 176.300 0.001 0.000 1.010 430 R CA -0.331 55.769 56.100 0.001 0.000 0.916 430 R CB 1.475 31.775 30.300 0.001 0.000 1.228 430 R HN 0.818 nan 8.270 nan 0.000 0.469 431 G N -0.382 108.419 108.800 0.001 0.000 3.107 431 G HA2 0.235 4.195 3.960 0.000 0.000 0.232 431 G HA3 0.235 4.195 3.960 0.000 0.000 0.232 431 G C 0.038 174.939 174.900 0.001 0.000 1.339 431 G CA -0.297 44.803 45.100 0.001 0.000 1.033 431 G HN 0.407 nan 8.290 nan 0.000 0.567 432 Q N -0.538 119.262 119.800 0.001 0.000 2.378 432 Q HA 0.084 4.424 4.340 0.000 0.000 0.205 432 Q C 0.128 176.129 176.000 0.001 0.000 0.954 432 Q CA 1.013 56.816 55.803 0.001 0.000 0.901 432 Q CB -0.004 28.734 28.738 0.001 0.000 0.981 432 Q HN 0.612 nan 8.270 nan 0.000 0.483 433 N N -3.122 115.579 118.700 0.001 0.000 3.179 433 N HA 0.337 5.077 4.740 0.000 0.000 0.250 433 N C -0.211 175.300 175.510 0.002 0.000 1.507 433 N CA -0.071 52.980 53.050 0.001 0.000 0.883 433 N CB 0.102 38.590 38.487 0.002 0.000 1.435 433 N HN -0.153 nan 8.380 nan 0.000 0.532 434 A N -0.366 122.455 122.820 0.002 0.000 1.902 434 A HA -0.157 4.163 4.320 0.000 0.000 0.217 434 A C 1.236 178.821 177.584 0.002 0.000 1.181 434 A CA 2.015 54.053 52.037 0.002 0.000 0.623 434 A CB -1.022 17.979 19.000 0.002 0.000 0.818 434 A HN 0.721 nan 8.150 nan 0.000 0.443 435 D N -0.509 119.892 120.400 0.002 0.000 2.144 435 D HA -0.142 4.498 4.640 0.000 0.000 0.199 435 D C 2.161 178.463 176.300 0.003 0.000 0.984 435 D CA 1.346 55.348 54.000 0.003 0.000 0.834 435 D CB -0.377 40.425 40.800 0.003 0.000 0.955 435 D HN 0.614 nan 8.370 nan 0.000 0.465 436 Q N 0.005 119.807 119.800 0.003 0.000 2.119 436 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 436 Q C 1.697 177.698 176.000 0.002 0.000 0.972 436 Q CA 0.689 56.493 55.803 0.002 0.000 0.847 436 Q CB 0.054 28.793 28.738 0.002 0.000 0.903 436 Q HN 0.243 nan 8.270 nan 0.000 0.433 437 N N -0.129 118.573 118.700 0.002 0.000 2.244 437 N HA -0.102 4.638 4.740 0.000 0.000 0.183 437 N C 1.750 177.261 175.510 0.003 0.000 1.016 437 N CA 0.788 53.839 53.050 0.002 0.000 0.866 437 N CB -0.102 38.386 38.487 0.002 0.000 0.980 437 N HN 0.047 nan 8.380 nan 0.000 0.430 438 V N 0.760 120.676 119.914 0.003 0.000 2.453 438 V HA -0.091 4.029 4.120 0.000 0.000 0.247 438 V C 2.413 178.509 176.094 0.004 0.000 1.048 438 V CA 1.877 64.179 62.300 0.003 0.000 1.049 438 V CB -1.105 30.720 31.823 0.003 0.000 0.672 438 V HN 0.306 nan 8.190 nan 0.000 0.457 439 G N 0.123 108.925 108.800 0.003 0.000 2.446 439 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 439 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 439 G C 1.584 176.486 174.900 0.003 0.000 1.168 439 G CA 1.171 46.273 45.100 0.004 0.000 0.771 439 G HN 0.469 nan 8.290 nan 0.000 0.551 440 I N 0.477 121.048 120.570 0.003 0.000 2.151 440 I HA -0.200 3.970 4.170 0.000 0.000 0.243 440 I C 2.725 178.844 176.117 0.003 0.000 1.080 440 I CA 1.257 62.559 61.300 0.002 0.000 1.339 440 I CB -0.094 37.907 38.000 0.002 0.000 1.039 440 I HN 0.026 nan 8.210 nan 0.000 0.409 441 K N 0.379 120.781 120.400 0.004 0.000 2.148 441 K HA -0.061 4.259 4.320 0.000 0.000 0.204 441 K C 2.109 178.712 176.600 0.005 0.000 1.050 441 K CA 0.952 57.242 56.287 0.004 0.000 0.942 441 K CB -0.634 31.868 32.500 0.004 0.000 0.724 441 K HN 0.234 nan 8.250 nan 0.000 0.446 442 V N 1.653 121.570 119.914 0.005 0.000 2.343 442 V HA -0.254 3.866 4.120 0.000 0.000 0.247 442 V C 2.471 178.568 176.094 0.006 0.000 1.051 442 V CA 2.044 64.347 62.300 0.006 0.000 1.036 442 V CB -0.773 31.053 31.823 0.006 0.000 0.654 442 V HN 0.288 nan 8.190 nan 0.000 0.451 443 A N -0.251 122.572 122.820 0.005 0.000 1.873 443 A HA -0.108 4.212 4.320 0.000 0.000 0.215 443 A C 2.175 179.762 177.584 0.006 0.000 1.186 443 A CA 1.600 53.641 52.037 0.005 0.000 0.616 443 A CB -0.512 18.490 19.000 0.003 0.000 0.823 443 A HN 0.503 nan 8.150 nan 0.000 0.442 444 L N -1.324 119.903 121.223 0.006 0.000 2.131 444 L HA -0.143 4.197 4.340 0.000 0.000 0.210 444 L C 2.787 179.662 176.870 0.009 0.000 1.092 444 L CA 1.456 56.301 54.840 0.008 0.000 0.759 444 L CB -0.507 41.556 42.059 0.007 0.000 0.903 444 L HN 0.412 nan 8.230 nan 0.000 0.435 445 R N 0.278 120.782 120.500 0.008 0.000 2.062 445 R HA -0.098 4.242 4.340 0.000 0.000 0.229 445 R C 2.442 178.747 176.300 0.008 0.000 1.128 445 R CA 1.244 57.349 56.100 0.008 0.000 0.960 445 R CB -0.226 30.078 30.300 0.006 0.000 0.855 445 R HN 0.318 nan 8.270 nan 0.000 0.432 446 A N 0.669 123.494 122.820 0.009 0.000 1.978 446 A HA -0.196 4.124 4.320 0.000 0.000 0.220 446 A C 2.070 179.661 177.584 0.011 0.000 1.170 446 A CA 1.489 53.532 52.037 0.010 0.000 0.636 446 A CB -0.445 18.561 19.000 0.010 0.000 0.810 446 A HN 0.328 nan 8.150 nan 0.000 0.448 447 M N -0.797 118.810 119.600 0.011 0.000 2.446 447 M HA -0.136 4.344 4.480 0.000 0.000 0.263 447 M C 1.484 177.792 176.300 0.014 0.000 1.066 447 M CA 1.207 56.515 55.300 0.013 0.000 1.087 447 M CB -0.223 32.385 32.600 0.013 0.000 1.406 447 M HN 0.480 nan 8.290 nan 0.000 0.459 448 E N -0.052 120.156 120.200 0.013 0.000 2.442 448 E HA 0.044 4.394 4.350 0.000 0.000 0.195 448 E C 2.037 178.643 176.600 0.009 0.000 1.030 448 E CA 0.401 56.809 56.400 0.012 0.000 0.869 448 E CB 0.076 29.782 29.700 0.011 0.000 0.857 448 E HN 0.471 nan 8.360 nan 0.000 0.505 449 A N 2.414 125.239 122.820 0.009 0.000 1.892 449 A HA -0.146 4.174 4.320 0.000 0.000 0.218 449 A C -0.314 177.274 177.584 0.008 0.000 1.188 449 A CA 1.346 53.387 52.037 0.007 0.000 0.631 449 A CB -1.394 17.611 19.000 0.009 0.000 0.822 449 A HN 0.130 nan 8.150 nan 0.000 0.447 450 P HA -0.167 nan 4.420 nan 0.000 0.214 450 P C 1.844 179.151 177.300 0.011 0.000 1.163 450 P CA 1.100 64.207 63.100 0.012 0.000 0.883 450 P CB -0.130 31.579 31.700 0.015 0.000 0.788 451 L N -0.724 120.507 121.223 0.013 0.000 2.012 451 L HA -0.199 4.141 4.340 0.000 0.000 0.210 451 L C 2.440 179.309 176.870 -0.002 0.000 1.073 451 L CA 1.790 56.638 54.840 0.013 0.000 0.748 451 L CB -0.332 41.736 42.059 0.016 0.000 0.891 451 L HN -0.196 nan 8.230 nan 0.000 0.431 452 R N -0.773 119.723 120.500 -0.007 0.000 2.091 452 R HA -0.232 4.108 4.340 0.000 0.000 0.238 452 R C 2.345 178.637 176.300 -0.015 0.000 1.136 452 R CA 1.753 57.843 56.100 -0.018 0.000 0.959 452 R CB -0.359 29.934 30.300 -0.012 0.000 0.856 452 R HN 0.397 nan 8.270 nan 0.000 0.437 453 Q N 0.954 120.751 119.800 -0.004 0.000 2.119 453 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 453 Q C 1.788 177.790 176.000 0.002 0.000 0.972 453 Q CA 1.397 57.199 55.803 -0.002 0.000 0.847 453 Q CB -0.064 28.676 28.738 0.002 0.000 0.903 453 Q HN 0.350 nan 8.270 nan 0.000 0.433 454 I N -0.796 119.779 120.570 0.008 0.000 2.226 454 I HA -0.262 3.908 4.170 0.000 0.000 0.245 454 I C 1.960 178.094 176.117 0.028 0.000 1.100 454 I CA 0.895 62.208 61.300 0.021 0.000 1.374 454 I CB -0.235 37.785 38.000 0.033 0.000 1.057 454 I HN 0.065 nan 8.210 nan 0.000 0.413 455 V N 0.534 120.451 119.914 0.006 0.000 2.358 455 V HA -0.271 3.849 4.120 0.000 0.000 0.246 455 V C 2.381 178.462 176.094 -0.022 0.000 1.047 455 V CA 1.519 63.801 62.300 -0.030 0.000 1.035 455 V CB -0.521 31.216 31.823 -0.143 0.000 0.658 455 V HN 0.334 nan 8.190 nan 0.000 0.452 456 L N 1.039 122.250 121.223 -0.021 0.000 2.012 456 L HA -0.185 4.155 4.340 0.000 0.000 0.210 456 L C 2.184 179.053 176.870 -0.002 0.000 1.073 456 L CA 2.021 56.853 54.840 -0.014 0.000 0.748 456 L CB -0.965 41.088 42.059 -0.011 0.000 0.891 456 L HN 0.339 nan 8.230 nan 0.000 0.431 457 N N -1.339 117.363 118.700 0.003 0.000 2.443 457 N HA -0.159 4.581 4.740 0.000 0.000 0.184 457 N C 1.755 177.272 175.510 0.012 0.000 1.037 457 N CA 1.416 54.469 53.050 0.006 0.000 0.896 457 N CB -0.716 37.775 38.487 0.006 0.000 0.959 457 N HN 0.439 nan 8.380 nan 0.000 0.442 458 C N -0.894 118.420 119.300 0.022 0.000 2.495 458 C HA 0.222 4.682 4.460 0.000 0.000 0.275 458 C C 1.776 176.780 174.990 0.024 0.000 1.392 458 C CA 0.665 59.704 59.018 0.036 0.000 1.766 458 C CB -0.965 26.826 27.740 0.085 0.000 1.933 458 C HN 0.632 nan 8.230 nan 0.000 0.519 459 G N 0.494 109.301 108.800 0.012 0.000 2.144 459 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 459 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 459 G C -0.191 174.710 174.900 0.002 0.000 0.988 459 G CA 0.092 45.196 45.100 0.006 0.000 0.659 459 G HN 0.464 nan 8.290 nan 0.000 0.522 460 E N 0.278 120.473 120.200 -0.008 0.000 2.284 460 E HA 0.467 4.817 4.350 0.000 0.000 0.255 460 E C 0.140 176.709 176.600 -0.051 0.000 1.052 460 E CA -0.666 55.715 56.400 -0.033 0.000 0.904 460 E CB 0.543 30.201 29.700 -0.070 0.000 1.217 460 E HN 0.483 nan 8.360 nan 0.000 0.438 461 E N 1.528 121.689 120.200 -0.064 0.000 2.044 461 E HA 0.140 4.490 4.350 0.000 0.000 0.282 461 E C -1.790 174.764 176.600 -0.076 0.000 1.031 461 E CA -1.626 54.742 56.400 -0.053 0.000 0.824 461 E CB 0.987 30.668 29.700 -0.032 0.000 1.076 461 E HN 0.122 nan 8.360 nan 0.000 0.395 462 P HA -0.253 nan 4.420 nan 0.000 0.216 462 P C 1.183 178.453 177.300 -0.050 0.000 1.167 462 P CA 1.351 64.413 63.100 -0.063 0.000 0.914 462 P CB 0.271 31.948 31.700 -0.037 0.000 0.793 463 S N -1.086 114.596 115.700 -0.031 0.000 2.382 463 S HA -0.114 4.356 4.470 0.000 0.000 0.228 463 S C 1.967 176.559 174.600 -0.015 0.000 1.027 463 S CA 1.208 59.397 58.200 -0.018 0.000 0.991 463 S CB -1.139 62.055 63.200 -0.011 0.000 0.823 463 S HN -0.062 nan 8.310 nan 0.000 0.469 464 V N 1.216 121.118 119.914 -0.020 0.000 2.270 464 V HA -0.127 3.993 4.120 0.000 0.000 0.245 464 V C 2.313 178.411 176.094 0.007 0.000 1.043 464 V CA 1.476 63.772 62.300 -0.006 0.000 1.014 464 V CB -0.751 31.069 31.823 -0.005 0.000 0.645 464 V HN 0.337 nan 8.190 nan 0.000 0.447 465 V N 0.375 120.264 119.914 -0.042 0.000 2.295 465 V HA -0.249 3.871 4.120 0.000 0.000 0.246 465 V C 2.743 178.850 176.094 0.023 0.000 1.049 465 V CA 2.005 64.280 62.300 -0.042 0.000 1.024 465 V CB -1.220 30.374 31.823 -0.381 0.000 0.648 465 V HN 0.551 nan 8.190 nan 0.000 0.447 466 A N 0.369 123.181 122.820 -0.013 0.000 1.908 466 A HA -0.323 3.997 4.320 0.000 0.000 0.218 466 A C 2.067 179.674 177.584 0.039 0.000 1.181 466 A CA 2.511 54.556 52.037 0.015 0.000 0.627 466 A CB -0.905 18.095 19.000 0.001 0.000 0.818 466 A HN 0.619 nan 8.150 nan 0.000 0.445 467 N N -0.720 117.996 118.700 0.028 0.000 2.084 467 N HA -0.122 4.618 4.740 0.000 0.000 0.190 467 N C 1.730 177.264 175.510 0.040 0.000 1.030 467 N CA 2.315 55.381 53.050 0.027 0.000 0.849 467 N CB -0.415 38.080 38.487 0.012 0.000 1.012 467 N HN 0.408 nan 8.380 nan 0.000 0.423 468 T N -0.383 114.198 114.554 0.045 0.000 2.708 468 T HA -0.087 4.263 4.350 0.000 0.000 0.266 468 T C 1.965 176.752 174.700 0.144 0.000 1.037 468 T CA 1.327 63.441 62.100 0.023 0.000 1.146 468 T CB -0.469 68.325 68.868 -0.124 0.000 0.865 468 T HN 0.013 nan 8.240 nan 0.000 0.435 469 V N 1.584 121.612 119.914 0.191 0.000 2.295 469 V HA -0.180 3.940 4.120 0.000 0.000 0.246 469 V C 2.472 178.686 176.094 0.200 0.000 1.049 469 V CA 1.575 64.009 62.300 0.223 0.000 1.024 469 V CB -0.485 31.425 31.823 0.144 0.000 0.648 469 V HN 0.468 nan 8.190 nan 0.000 0.447 470 K N 0.141 120.612 120.400 0.119 0.000 2.209 470 K HA -0.107 4.213 4.320 0.000 0.000 0.204 470 K C 2.199 178.843 176.600 0.074 0.000 1.048 470 K CA 1.287 57.625 56.287 0.084 0.000 0.940 470 K CB -0.536 31.995 32.500 0.052 0.000 0.729 470 K HN 0.583 nan 8.250 nan 0.000 0.451 471 G N 1.165 110.008 108.800 0.072 0.000 2.408 471 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 471 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 471 G C 0.879 175.780 174.900 0.002 0.000 1.150 471 G CA 0.838 45.953 45.100 0.026 0.000 0.776 471 G HN 0.390 nan 8.290 nan 0.000 0.542 472 G N -0.174 108.657 108.800 0.051 0.000 2.531 472 G HA2 0.493 4.453 3.960 0.000 0.000 0.253 472 G HA3 0.493 4.453 3.960 0.000 0.000 0.253 472 G C -0.559 174.372 174.900 0.052 0.000 1.439 472 G CA 0.380 45.442 45.100 -0.065 0.000 1.056 472 G HN 0.458 nan 8.290 nan 0.000 0.555 473 D N -3.936 116.504 120.400 0.065 0.000 2.713 473 D HA 0.508 5.148 4.640 0.000 0.000 0.306 473 D C 0.589 176.953 176.300 0.107 0.000 1.299 473 D CA 0.518 54.568 54.000 0.083 0.000 0.823 473 D CB 0.495 41.313 40.800 0.031 0.000 1.353 473 D HN 1.745 nan 8.370 nan 0.000 0.447 474 G N 0.501 109.349 108.800 0.081 0.000 2.550 474 G HA2 -0.337 3.623 3.960 0.000 0.000 0.277 474 G HA3 -0.337 3.623 3.960 0.000 0.000 0.277 474 G C 0.257 175.218 174.900 0.102 0.000 1.190 474 G CA 0.399 45.545 45.100 0.077 0.000 0.971 474 G HN 0.768 nan 8.290 nan 0.000 0.559 475 N N -0.027 118.736 118.700 0.105 0.000 2.370 475 N HA 0.208 4.948 4.740 0.000 0.000 0.198 475 N C 0.270 175.867 175.510 0.144 0.000 1.156 475 N CA -0.105 53.005 53.050 0.100 0.000 0.839 475 N CB 0.155 38.685 38.487 0.072 0.000 0.989 475 N HN 0.467 nan 8.380 nan 0.000 0.468 476 Y N 1.611 121.944 120.300 0.055 0.000 2.544 476 Y HA 0.306 4.856 4.550 0.000 0.000 0.330 476 Y C 0.653 176.623 175.900 0.117 0.000 1.136 476 Y CA 0.079 58.228 58.100 0.082 0.000 1.417 476 Y CB 0.085 38.586 38.460 0.067 0.000 1.229 476 Y HN -0.003 nan 8.280 nan 0.000 0.532 477 G N 4.197 112.795 108.800 -0.338 0.000 2.663 477 G HA2 0.276 4.236 3.960 0.000 0.000 0.299 477 G HA3 0.276 4.236 3.960 0.000 0.000 0.299 477 G C -2.464 172.329 174.900 -0.179 0.000 1.372 477 G CA -0.952 44.025 45.100 -0.205 0.000 0.781 477 G HN 0.512 nan 8.290 nan 0.000 0.491 478 Y N 1.503 121.654 120.300 -0.247 0.000 2.335 478 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 478 Y C 0.020 175.765 175.900 -0.258 0.000 0.987 478 Y CA -1.319 56.544 58.100 -0.394 0.000 1.140 478 Y CB 1.447 39.652 38.460 -0.425 0.000 1.173 478 Y HN 0.420 nan 8.280 nan 0.000 0.486 479 N N 4.803 123.074 118.700 -0.714 0.000 2.469 479 N HA 0.179 4.919 4.740 0.000 0.000 0.239 479 N C 0.395 175.456 175.510 -0.747 0.000 1.053 479 N CA 0.497 53.233 53.050 -0.523 0.000 0.937 479 N CB 1.325 39.592 38.487 -0.367 0.000 1.163 479 N HN 0.897 nan 8.380 nan 0.000 0.509 480 A N 3.607 126.165 122.820 -0.437 0.000 2.067 480 A HA -0.012 4.308 4.320 0.000 0.000 0.219 480 A C 1.989 179.455 177.584 -0.196 0.000 1.158 480 A CA 1.546 53.426 52.037 -0.263 0.000 0.661 480 A CB -0.356 18.629 19.000 -0.024 0.000 0.801 480 A HN 0.702 nan 8.150 nan 0.000 0.452 481 A N -0.400 122.309 122.820 -0.184 0.000 1.897 481 A HA -0.021 4.299 4.320 0.000 0.000 0.215 481 A C 2.290 179.793 177.584 -0.135 0.000 1.181 481 A CA 2.184 54.147 52.037 -0.124 0.000 0.620 481 A CB -0.831 18.111 19.000 -0.098 0.000 0.821 481 A HN 0.749 nan 8.150 nan 0.000 0.443 482 T N -3.558 110.880 114.554 -0.193 0.000 3.040 482 T HA 0.210 4.560 4.350 0.000 0.000 0.250 482 T C 0.139 174.714 174.700 -0.209 0.000 1.058 482 T CA 0.593 62.595 62.100 -0.164 0.000 0.988 482 T CB -0.224 68.559 68.868 -0.141 0.000 0.993 482 T HN 0.535 nan 8.240 nan 0.000 0.519 483 E N 1.376 121.351 120.200 -0.375 0.000 2.320 483 E HA -0.133 4.217 4.350 0.000 0.000 0.234 483 E C -0.884 175.495 176.600 -0.368 0.000 1.183 483 E CA 0.526 56.667 56.400 -0.432 0.000 0.713 483 E CB -1.295 28.372 29.700 -0.054 0.000 1.226 483 E HN 0.653 nan 8.360 nan 0.000 0.382 484 E N -0.180 119.700 120.200 -0.535 0.000 2.317 484 E HA 0.398 4.748 4.350 0.000 0.000 0.270 484 E C -0.480 175.920 176.600 -0.333 0.000 0.885 484 E CA -0.748 55.501 56.400 -0.251 0.000 0.760 484 E CB 1.047 30.677 29.700 -0.116 0.000 1.227 484 E HN 0.055 nan 8.360 nan 0.000 0.434 485 Y N 0.106 120.392 120.300 -0.024 0.000 2.326 485 Y HA 0.610 5.160 4.550 0.000 0.000 0.324 485 Y C 1.272 177.146 175.900 -0.043 0.000 1.291 485 Y CA 0.619 58.676 58.100 -0.073 0.000 1.348 485 Y CB 1.540 39.998 38.460 -0.004 0.000 1.294 485 Y HN 0.679 nan 8.280 nan 0.000 0.525 486 G N 0.507 109.347 108.800 0.067 0.000 2.323 486 G HA2 -0.012 3.948 3.960 0.000 0.000 0.291 486 G HA3 -0.012 3.948 3.960 0.000 0.000 0.291 486 G C -1.903 173.062 174.900 0.108 0.000 1.278 486 G CA -1.153 44.029 45.100 0.137 0.000 0.860 486 G HN 0.511 nan 8.290 nan 0.000 0.504 487 N N 1.142 119.907 118.700 0.108 0.000 2.406 487 N HA 0.156 4.896 4.740 0.000 0.000 0.251 487 N C 1.718 177.250 175.510 0.036 0.000 1.069 487 N CA -0.574 52.532 53.050 0.093 0.000 0.947 487 N CB 0.878 39.418 38.487 0.087 0.000 1.111 487 N HN 0.361 nan 8.380 nan 0.000 0.497 488 M N 3.341 122.954 119.600 0.021 0.000 2.106 488 M HA -0.189 4.291 4.480 0.000 0.000 0.259 488 M C 1.621 177.924 176.300 0.004 0.000 1.068 488 M CA 1.191 56.489 55.300 -0.003 0.000 1.100 488 M CB -0.632 31.968 32.600 -0.001 0.000 1.351 488 M HN 0.547 nan 8.290 nan 0.000 0.404 489 I N 0.428 121.009 120.570 0.018 0.000 2.163 489 I HA -0.249 3.921 4.170 0.000 0.000 0.240 489 I C 1.933 178.058 176.117 0.012 0.000 1.081 489 I CA 1.423 62.733 61.300 0.016 0.000 1.353 489 I CB -1.640 36.373 38.000 0.022 0.000 1.054 489 I HN 0.231 nan 8.210 nan 0.000 0.407 490 D N 0.663 121.074 120.400 0.018 0.000 2.149 490 D HA -0.169 4.471 4.640 0.000 0.000 0.198 490 D C 2.194 178.496 176.300 0.005 0.000 0.990 490 D CA 1.197 55.206 54.000 0.015 0.000 0.839 490 D CB -0.175 40.639 40.800 0.024 0.000 0.948 490 D HN 0.350 nan 8.370 nan 0.000 0.460 491 M N -0.753 118.846 119.600 -0.002 0.000 2.618 491 M HA 0.130 4.610 4.480 0.000 0.000 0.240 491 M C 1.006 177.294 176.300 -0.020 0.000 1.123 491 M CA 0.514 55.804 55.300 -0.018 0.000 1.060 491 M CB 0.435 33.013 32.600 -0.036 0.000 1.535 491 M HN 0.055 nan 8.290 nan 0.000 0.507 492 G N 2.227 111.021 108.800 -0.011 0.000 2.176 492 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 492 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 492 G C -0.064 174.828 174.900 -0.013 0.000 1.024 492 G CA -0.212 44.882 45.100 -0.009 0.000 0.755 492 G HN 0.531 nan 8.290 nan 0.000 0.507 493 I N 0.962 121.522 120.570 -0.016 0.000 2.310 493 I HA 0.481 4.651 4.170 0.000 0.000 0.287 493 I C 0.451 176.565 176.117 -0.006 0.000 1.073 493 I CA -0.485 60.804 61.300 -0.018 0.000 1.216 493 I CB 0.480 38.460 38.000 -0.033 0.000 1.415 493 I HN 0.015 nan 8.210 nan 0.000 0.480 494 L N 4.827 126.049 121.223 -0.001 0.000 2.354 494 L HA 0.688 5.028 4.340 0.000 0.000 0.264 494 L C -1.065 175.811 176.870 0.010 0.000 1.008 494 L CA -0.958 53.886 54.840 0.006 0.000 0.819 494 L CB 2.187 44.251 42.059 0.008 0.000 1.339 494 L HN 0.300 nan 8.230 nan 0.000 0.420 495 D N 0.847 121.255 120.400 0.014 0.000 2.619 495 D HA 0.403 5.043 4.640 0.000 0.000 0.241 495 D C -2.660 173.654 176.300 0.022 0.000 1.087 495 D CA -1.498 52.514 54.000 0.019 0.000 0.851 495 D CB 2.467 43.279 40.800 0.020 0.000 1.474 495 D HN 0.134 nan 8.370 nan 0.000 0.478 496 P HA 0.109 nan 4.420 nan 0.000 0.271 496 P C 0.809 178.125 177.300 0.026 0.000 1.226 496 P CA -0.041 63.075 63.100 0.027 0.000 0.765 496 P CB 0.637 32.359 31.700 0.036 0.000 0.835 497 T N 2.576 117.142 114.554 0.020 0.000 2.760 497 T HA -0.248 4.102 4.350 0.000 0.000 0.269 497 T C 1.601 176.314 174.700 0.022 0.000 1.047 497 T CA 1.413 63.524 62.100 0.019 0.000 1.139 497 T CB -0.284 68.593 68.868 0.014 0.000 0.855 497 T HN 0.497 nan 8.240 nan 0.000 0.471 498 K N 0.686 121.100 120.400 0.024 0.000 2.097 498 K HA -0.081 4.239 4.320 0.000 0.000 0.206 498 K C 2.438 179.067 176.600 0.047 0.000 1.049 498 K CA 1.377 57.682 56.287 0.031 0.000 0.933 498 K CB -0.299 32.218 32.500 0.028 0.000 0.717 498 K HN 0.346 nan 8.250 nan 0.000 0.442 499 V N 0.131 120.076 119.914 0.052 0.000 2.488 499 V HA -0.138 3.982 4.120 0.000 0.000 0.246 499 V C 1.691 177.818 176.094 0.055 0.000 1.046 499 V CA 2.261 64.599 62.300 0.063 0.000 1.053 499 V CB -0.456 31.405 31.823 0.063 0.000 0.679 499 V HN 0.317 nan 8.190 nan 0.000 0.458 500 T N 0.705 115.283 114.554 0.040 0.000 2.708 500 T HA -0.178 4.172 4.350 0.000 0.000 0.266 500 T C 1.970 176.688 174.700 0.030 0.000 1.037 500 T CA 2.115 64.235 62.100 0.033 0.000 1.146 500 T CB -0.417 68.466 68.868 0.025 0.000 0.865 500 T HN 0.600 nan 8.240 nan 0.000 0.435 501 R N 0.953 121.467 120.500 0.023 0.000 2.091 501 R HA -0.104 4.236 4.340 0.000 0.000 0.238 501 R C 2.488 178.789 176.300 0.002 0.000 1.136 501 R CA 1.814 57.917 56.100 0.006 0.000 0.959 501 R CB -0.356 29.944 30.300 -0.001 0.000 0.856 501 R HN 0.260 nan 8.270 nan 0.000 0.437 502 S N 0.461 116.187 115.700 0.042 0.000 2.383 502 S HA -0.076 4.394 4.470 0.000 0.000 0.227 502 S C 1.994 176.692 174.600 0.164 0.000 1.026 502 S CA 0.990 59.249 58.200 0.098 0.000 0.981 502 S CB -0.156 63.167 63.200 0.204 0.000 0.818 502 S HN 0.569 nan 8.310 nan 0.000 0.472 503 A N 1.651 124.545 122.820 0.123 0.000 1.865 503 A HA -0.084 4.236 4.320 0.000 0.000 0.217 503 A C 2.145 179.779 177.584 0.084 0.000 1.191 503 A CA 1.542 53.648 52.037 0.114 0.000 0.623 503 A CB -0.838 18.204 19.000 0.070 0.000 0.826 503 A HN 0.415 nan 8.150 nan 0.000 0.444 504 L N -0.203 121.044 121.223 0.040 0.000 2.017 504 L HA -0.207 4.133 4.340 0.000 0.000 0.208 504 L C 2.513 179.374 176.870 -0.015 0.000 1.073 504 L CA 2.421 57.269 54.840 0.014 0.000 0.745 504 L CB -0.728 41.332 42.059 0.001 0.000 0.894 504 L HN 0.522 nan 8.230 nan 0.000 0.432 505 Q N -1.967 117.789 119.800 -0.073 0.000 2.079 505 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 505 Q C 2.144 178.025 176.000 -0.198 0.000 0.974 505 Q CA 1.868 57.568 55.803 -0.172 0.000 0.840 505 Q CB -0.278 28.288 28.738 -0.287 0.000 0.898 505 Q HN 0.519 nan 8.270 nan 0.000 0.430 506 Y N 0.224 120.527 120.300 0.005 0.000 2.242 506 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 506 Y C 2.343 178.245 175.900 0.004 0.000 1.137 506 Y CA 0.884 58.987 58.100 0.004 0.000 1.181 506 Y CB -0.604 37.859 38.460 0.005 0.000 0.989 506 Y HN 0.129 nan 8.280 nan 0.000 0.527 507 A N 0.134 123.036 122.820 0.137 0.000 1.858 507 A HA -0.160 4.160 4.320 0.000 0.000 0.216 507 A C 2.480 180.095 177.584 0.051 0.000 1.190 507 A CA 2.088 54.174 52.037 0.082 0.000 0.617 507 A CB -1.323 17.711 19.000 0.057 0.000 0.827 507 A HN 0.381 nan 8.150 nan 0.000 0.443 508 A N -0.881 121.954 122.820 0.026 0.000 1.933 508 A HA -0.100 4.220 4.320 0.000 0.000 0.218 508 A C 2.469 180.060 177.584 0.011 0.000 1.175 508 A CA 2.237 54.280 52.037 0.009 0.000 0.628 508 A CB -0.930 18.064 19.000 -0.009 0.000 0.814 508 A HN 0.604 nan 8.150 nan 0.000 0.444 509 S N -0.554 115.154 115.700 0.013 0.000 2.343 509 S HA -0.138 4.332 4.470 0.000 0.000 0.219 509 S C 1.914 176.540 174.600 0.044 0.000 1.033 509 S CA 1.822 60.036 58.200 0.022 0.000 1.014 509 S CB -0.537 62.682 63.200 0.032 0.000 0.915 509 S HN 0.317 nan 8.310 nan 0.000 0.435 510 V N 2.314 122.269 119.914 0.067 0.000 2.427 510 V HA -0.078 4.042 4.120 0.000 0.000 0.248 510 V C 2.884 179.000 176.094 0.036 0.000 1.051 510 V CA 1.646 63.978 62.300 0.054 0.000 1.048 510 V CB -1.425 30.434 31.823 0.060 0.000 0.666 510 V HN 0.619 nan 8.190 nan 0.000 0.456 511 A N 0.778 123.618 122.820 0.033 0.000 1.902 511 A HA -0.113 4.207 4.320 0.000 0.000 0.217 511 A C 2.439 180.035 177.584 0.020 0.000 1.181 511 A CA 1.992 54.043 52.037 0.024 0.000 0.623 511 A CB -1.263 17.750 19.000 0.022 0.000 0.818 511 A HN 0.524 nan 8.150 nan 0.000 0.443 512 G N -0.326 108.485 108.800 0.018 0.000 2.422 512 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 512 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 512 G C 1.545 176.455 174.900 0.016 0.000 1.146 512 G CA 1.036 46.144 45.100 0.014 0.000 0.769 512 G HN 0.439 nan 8.290 nan 0.000 0.547 513 L N -0.280 120.955 121.223 0.020 0.000 2.056 513 L HA 0.001 4.341 4.340 0.000 0.000 0.207 513 L C 3.111 179.992 176.870 0.018 0.000 1.078 513 L CA 0.872 55.724 54.840 0.019 0.000 0.749 513 L CB -0.306 41.766 42.059 0.023 0.000 0.901 513 L HN 0.227 nan 8.230 nan 0.000 0.433 514 M N -0.582 119.030 119.600 0.020 0.000 2.132 514 M HA -0.200 4.280 4.480 0.000 0.000 0.263 514 M C 2.299 178.610 176.300 0.017 0.000 1.065 514 M CA 1.797 57.108 55.300 0.019 0.000 1.122 514 M CB -0.360 32.252 32.600 0.020 0.000 1.365 514 M HN 0.198 nan 8.290 nan 0.000 0.411 515 I N 0.187 120.766 120.570 0.016 0.000 2.454 515 I HA -0.216 3.954 4.170 0.000 0.000 0.254 515 I C 1.752 177.878 176.117 0.015 0.000 1.156 515 I CA 1.407 62.715 61.300 0.015 0.000 1.433 515 I CB -0.388 37.620 38.000 0.013 0.000 1.082 515 I HN 0.404 nan 8.210 nan 0.000 0.432 516 T N -3.649 110.915 114.554 0.016 0.000 3.214 516 T HA 0.168 4.518 4.350 0.000 0.000 0.264 516 T C 0.524 175.236 174.700 0.020 0.000 1.012 516 T CA -0.312 61.799 62.100 0.018 0.000 0.901 516 T CB -0.317 68.560 68.868 0.016 0.000 1.070 516 T HN -0.082 nan 8.240 nan 0.000 0.561 517 T N 2.347 116.912 114.554 0.018 0.000 2.817 517 T HA 0.308 4.658 4.350 0.000 0.000 0.293 517 T C 0.627 175.339 174.700 0.020 0.000 0.964 517 T CA -0.465 61.644 62.100 0.016 0.000 1.085 517 T CB 1.492 70.368 68.868 0.013 0.000 0.921 517 T HN 0.091 nan 8.240 nan 0.000 0.502 518 E N 0.477 120.692 120.200 0.025 0.000 2.465 518 E HA 0.174 4.524 4.350 0.000 0.000 0.209 518 E C 0.112 176.724 176.600 0.021 0.000 0.951 518 E CA 0.128 56.560 56.400 0.053 0.000 0.997 518 E CB 0.700 30.457 29.700 0.094 0.000 1.025 518 E HN 0.588 nan 8.360 nan 0.000 0.500 519 C N 0.567 119.827 119.300 -0.067 0.000 2.880 519 C HA 0.680 5.140 4.460 0.000 0.000 0.320 519 C C -1.389 173.497 174.990 -0.173 0.000 1.176 519 C CA -0.650 58.208 59.018 -0.268 0.000 1.390 519 C CB 0.417 27.939 27.740 -0.363 0.000 1.846 519 C HN 0.110 nan 8.230 nan 0.000 0.478 520 M N 5.103 124.599 119.600 -0.172 0.000 2.326 520 M HA 0.614 5.094 4.480 0.000 0.000 0.306 520 M C -1.049 175.307 176.300 0.093 0.000 1.054 520 M CA -0.585 54.735 55.300 0.032 0.000 0.922 520 M CB 2.088 34.828 32.600 0.234 0.000 1.632 520 M HN 0.407 nan 8.290 nan 0.000 0.436 521 V N 1.247 121.180 119.914 0.032 0.000 2.540 521 V HA 0.803 4.923 4.120 0.000 0.000 0.302 521 V C -0.284 175.760 176.094 -0.083 0.000 1.035 521 V CA -0.412 61.891 62.300 0.004 0.000 0.873 521 V CB 1.973 33.781 31.823 -0.025 0.000 0.992 521 V HN 0.960 nan 8.190 nan 0.000 0.428 522 T N 1.746 116.212 114.554 -0.147 0.000 2.792 522 T HA 0.388 4.738 4.350 0.000 0.000 0.303 522 T C -1.456 173.144 174.700 -0.167 0.000 1.310 522 T CA -0.544 61.407 62.100 -0.248 0.000 1.007 522 T CB 1.913 70.452 68.868 -0.547 0.000 1.335 522 T HN 0.653 nan 8.240 nan 0.000 0.504 523 D N 1.557 121.869 120.400 -0.146 0.000 2.382 523 D HA 0.324 4.964 4.640 0.000 0.000 0.240 523 D C -0.038 176.212 176.300 -0.084 0.000 1.146 523 D CA -0.113 53.834 54.000 -0.089 0.000 0.897 523 D CB 0.413 41.169 40.800 -0.074 0.000 1.197 523 D HN 0.249 nan 8.370 nan 0.000 0.432 524 L N 3.841 125.043 121.223 -0.035 0.000 2.453 524 L HA 0.192 4.532 4.340 0.000 0.000 0.272 524 L C -1.730 175.129 176.870 -0.019 0.000 1.182 524 L CA -1.418 53.417 54.840 -0.009 0.000 0.858 524 L CB 0.251 42.316 42.059 0.010 0.000 1.120 524 L HN 0.297 nan 8.230 nan 0.000 0.474 525 P HA 0.044 nan 4.420 nan 0.000 0.238 525 P C -0.900 176.397 177.300 -0.005 0.000 1.679 525 P CA 0.354 63.447 63.100 -0.012 0.000 1.080 525 P CB -0.090 31.613 31.700 0.005 0.000 1.961 526 K N 0.000 120.394 120.400 -0.010 0.000 2.780 526 K HA 0.000 4.320 4.320 0.000 0.000 0.191 526 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 526 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 526 K HN 0.000 nan 8.250 nan 0.000 0.543