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 1sjd_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 K N 3.039 123.443 120.400 0.006 0.000 2.502 2 K HA 0.502 4.822 4.320 -0.000 0.000 0.254 2 K C -1.801 174.800 176.600 0.003 0.000 0.947 2 K CA -0.577 55.713 56.287 0.004 0.000 0.834 2 K CB 1.493 33.996 32.500 0.005 0.000 1.112 2 K HN 0.705 nan 8.250 nan 0.000 0.427 3 L N 3.293 124.514 121.223 -0.005 0.000 2.418 3 L HA 0.157 4.497 4.340 -0.000 0.000 0.274 3 L C 0.791 177.656 176.870 -0.009 0.000 1.135 3 L CA 0.930 55.761 54.840 -0.014 0.000 0.870 3 L CB 0.686 42.724 42.059 -0.035 0.000 1.154 3 L HN 0.654 nan 8.230 nan 0.000 0.462 4 S N 2.858 118.572 115.700 0.024 0.000 2.388 4 S HA 0.479 4.949 4.470 -0.000 0.000 0.223 4 S C 0.634 175.265 174.600 0.051 0.000 1.034 4 S CA 0.456 58.704 58.200 0.080 0.000 0.963 4 S CB 0.016 63.304 63.200 0.147 0.000 0.827 4 S HN 0.965 nan 8.310 nan 0.000 0.481 5 G N -0.077 108.688 108.800 -0.057 0.000 2.328 5 G HA2 0.462 4.422 3.960 -0.000 0.000 0.295 5 G HA3 0.462 4.422 3.960 -0.000 0.000 0.295 5 G C -2.092 172.404 174.900 -0.674 0.000 1.413 5 G CA -0.681 44.064 45.100 -0.592 0.000 0.817 5 G HN 0.105 nan 8.290 nan 0.000 0.546 6 V N 0.533 119.873 119.914 -0.956 0.000 2.588 6 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 6 V C -0.318 175.545 176.094 -0.384 0.000 1.042 6 V CA -0.774 61.238 62.300 -0.481 0.000 0.877 6 V CB 1.781 33.429 31.823 -0.292 0.000 0.996 6 V HN 0.857 nan 8.190 nan 0.000 0.425 7 E N 4.434 124.636 120.200 0.002 0.000 2.133 7 E HA 0.502 4.852 4.350 -0.000 0.000 0.274 7 E C -1.790 174.854 176.600 0.074 0.000 0.930 7 E CA -0.712 55.783 56.400 0.159 0.000 0.770 7 E CB 1.618 31.573 29.700 0.424 0.000 1.104 7 E HN 0.536 nan 8.360 nan 0.000 0.403 8 L N 4.990 126.240 121.223 0.045 0.000 2.264 8 L HA 0.444 4.784 4.340 -0.000 0.000 0.289 8 L C 0.473 177.390 176.870 0.078 0.000 1.044 8 L CA -0.139 54.728 54.840 0.045 0.000 0.807 8 L CB 1.156 43.210 42.059 -0.009 0.000 1.192 8 L HN 0.403 nan 8.230 nan 0.000 0.425 9 R N 3.115 123.676 120.500 0.102 0.000 2.664 9 R HA 0.626 4.965 4.340 -0.000 0.000 0.286 9 R C -0.714 175.626 176.300 0.067 0.000 0.967 9 R CA -1.099 55.057 56.100 0.094 0.000 0.933 9 R CB 1.981 32.355 30.300 0.122 0.000 1.146 9 R HN 0.412 nan 8.270 nan 0.000 0.468 10 R N 1.588 122.118 120.500 0.051 0.000 2.393 10 R HA 0.507 4.847 4.340 -0.000 0.000 0.310 10 R C -0.667 175.648 176.300 0.024 0.000 0.968 10 R CA -0.713 55.410 56.100 0.038 0.000 0.867 10 R CB 1.859 32.181 30.300 0.037 0.000 1.124 10 R HN 0.276 nan 8.270 nan 0.000 0.450 11 V N 2.029 121.950 119.914 0.012 0.000 3.040 11 V HA 0.400 4.519 4.120 -0.000 0.000 0.312 11 V C -0.571 175.509 176.094 -0.022 0.000 1.115 11 V CA -0.759 61.532 62.300 -0.014 0.000 0.998 11 V CB 2.593 34.397 31.823 -0.032 0.000 1.042 11 V HN 0.624 nan 8.190 nan 0.000 0.433 12 Q N 2.739 122.513 119.800 -0.044 0.000 2.589 12 Q HA 0.539 4.878 4.340 -0.000 0.000 0.245 12 Q C -1.431 174.521 176.000 -0.079 0.000 0.931 12 Q CA -0.219 55.561 55.803 -0.037 0.000 0.730 12 Q CB 1.599 30.331 28.738 -0.010 0.000 1.315 12 Q HN 0.716 nan 8.270 nan 0.000 0.469 13 M N 3.760 123.282 119.600 -0.131 0.000 2.264 13 M HA 0.493 4.973 4.480 -0.000 0.000 0.352 13 M C -2.384 173.884 176.300 -0.053 0.000 1.173 13 M CA -1.858 53.295 55.300 -0.245 0.000 1.075 13 M CB 1.273 33.421 32.600 -0.754 0.000 1.621 13 M HN 0.179 nan 8.290 nan 0.000 0.457 14 P HA 0.352 nan 4.420 nan 0.000 0.297 14 P C -0.770 176.668 177.300 0.230 0.000 1.342 14 P CA -0.327 62.833 63.100 0.100 0.000 0.801 14 P CB 0.441 32.178 31.700 0.060 0.000 0.920 15 L N 3.413 124.799 121.223 0.271 0.000 2.490 15 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 15 L C 2.027 179.027 176.870 0.217 0.000 1.201 15 L CA -0.267 54.752 54.840 0.298 0.000 0.869 15 L CB 0.239 42.437 42.059 0.232 0.000 1.123 15 L HN 0.211 nan 8.230 nan 0.000 0.484 16 V N 2.888 122.932 119.914 0.216 0.000 2.250 16 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 16 V C 1.006 177.174 176.094 0.123 0.000 1.060 16 V CA 2.272 64.661 62.300 0.148 0.000 1.030 16 V CB -0.389 31.505 31.823 0.117 0.000 0.643 16 V HN 0.941 nan 8.190 nan 0.000 0.445 17 A N -1.458 121.449 122.820 0.145 0.000 2.515 17 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 17 A C -2.996 174.695 177.584 0.178 0.000 1.059 17 A CA -1.407 50.710 52.037 0.134 0.000 0.698 17 A CB 1.351 20.418 19.000 0.111 0.000 1.289 17 A HN 0.135 nan 8.150 nan 0.000 0.404 18 P HA 0.277 nan 4.420 nan 0.000 0.267 18 P C -1.034 176.392 177.300 0.210 0.000 1.205 18 P CA 0.515 63.706 63.100 0.152 0.000 0.765 18 P CB 0.080 31.830 31.700 0.083 0.000 0.828 19 F N 4.022 124.001 119.950 0.047 0.000 2.375 19 F HA 0.414 4.941 4.527 -0.000 0.000 0.361 19 F C 0.231 176.007 175.800 -0.039 0.000 1.117 19 F CA -1.009 57.012 58.000 0.035 0.000 1.037 19 F CB 0.917 39.979 39.000 0.104 0.000 1.192 19 F HN 0.096 nan 8.300 nan 0.000 0.452 20 R N 5.145 125.375 120.500 -0.450 0.000 2.229 20 R HA 0.470 4.810 4.340 -0.000 0.000 0.328 20 R C -0.712 175.149 176.300 -0.732 0.000 1.009 20 R CA -0.116 55.682 56.100 -0.503 0.000 0.864 20 R CB 1.144 31.240 30.300 -0.340 0.000 1.085 20 R HN 0.804 nan 8.270 nan 0.000 0.453 21 T N 0.860 114.970 114.554 -0.741 0.000 2.844 21 T HA 0.152 4.502 4.350 -0.000 0.000 0.274 21 T C 1.043 175.421 174.700 -0.537 0.000 0.991 21 T CA -0.643 60.987 62.100 -0.784 0.000 0.983 21 T CB 1.533 69.604 68.868 -1.329 0.000 1.310 21 T HN 0.618 nan 8.240 nan 0.000 0.596 22 S N 0.421 115.857 115.700 -0.441 0.000 2.522 22 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 22 S C 1.300 175.835 174.600 -0.108 0.000 0.986 22 S CA 0.506 58.588 58.200 -0.197 0.000 0.929 22 S CB -0.467 62.704 63.200 -0.048 0.000 0.769 22 S HN 0.721 nan 8.310 nan 0.000 0.529 23 F N 0.003 119.934 119.950 -0.031 0.000 2.724 23 F HA 0.675 5.202 4.527 -0.000 0.000 0.306 23 F C 0.745 176.527 175.800 -0.030 0.000 1.100 23 F CA -0.172 57.818 58.000 -0.017 0.000 1.255 23 F CB 0.164 39.180 39.000 0.026 0.000 1.072 23 F HN 0.182 nan 8.300 nan 0.000 0.589 24 G N 0.227 108.994 108.800 -0.056 0.000 2.345 24 G HA2 0.291 4.251 3.960 -0.000 0.000 0.310 24 G HA3 0.291 4.251 3.960 -0.000 0.000 0.310 24 G C -1.336 173.504 174.900 -0.100 0.000 1.476 24 G CA -0.814 44.286 45.100 -0.001 0.000 0.978 24 G HN 0.051 nan 8.290 nan 0.000 0.656 25 T N 0.672 115.190 114.554 -0.061 0.000 2.909 25 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 25 T C 0.150 174.868 174.700 0.031 0.000 1.005 25 T CA 0.134 62.197 62.100 -0.062 0.000 1.084 25 T CB 1.519 70.354 68.868 -0.055 0.000 0.975 25 T HN 0.574 nan 8.240 nan 0.000 0.509 26 Q N 0.676 120.520 119.800 0.074 0.000 2.321 26 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 26 Q C 0.197 176.285 176.000 0.147 0.000 1.032 26 Q CA -0.515 55.376 55.803 0.147 0.000 0.784 26 Q CB 1.283 30.165 28.738 0.240 0.000 1.264 26 Q HN 0.810 nan 8.270 nan 0.000 0.448 27 S N 0.866 116.637 115.700 0.119 0.000 2.539 27 S HA 0.301 4.771 4.470 -0.000 0.000 0.226 27 S C 0.184 174.856 174.600 0.120 0.000 1.054 27 S CA -0.183 58.083 58.200 0.110 0.000 0.910 27 S CB 0.858 64.105 63.200 0.078 0.000 0.818 27 S HN 0.313 nan 8.310 nan 0.000 0.490 28 V N 2.389 122.371 119.914 0.113 0.000 2.777 28 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 28 V C -1.122 175.037 176.094 0.108 0.000 1.112 28 V CA -0.795 61.570 62.300 0.108 0.000 0.917 28 V CB 2.138 34.004 31.823 0.072 0.000 1.018 28 V HN 0.127 nan 8.190 nan 0.000 0.426 29 R N 2.935 123.510 120.500 0.125 0.000 2.229 29 R HA 0.378 4.717 4.340 -0.000 0.000 0.328 29 R C -0.219 176.115 176.300 0.056 0.000 1.009 29 R CA -0.344 55.820 56.100 0.106 0.000 0.864 29 R CB 1.209 31.615 30.300 0.177 0.000 1.085 29 R HN 0.906 nan 8.270 nan 0.000 0.453 30 E N 5.273 125.504 120.200 0.053 0.000 2.081 30 E HA 0.262 4.612 4.350 -0.000 0.000 0.281 30 E C -0.767 175.855 176.600 0.037 0.000 0.986 30 E CA -0.362 56.061 56.400 0.039 0.000 0.796 30 E CB 0.539 30.268 29.700 0.049 0.000 1.085 30 E HN 0.411 nan 8.360 nan 0.000 0.398 31 L N 4.093 125.330 121.223 0.023 0.000 2.313 31 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 31 L C -0.494 176.394 176.870 0.030 0.000 1.010 31 L CA -1.107 53.748 54.840 0.025 0.000 0.814 31 L CB 1.669 43.737 42.059 0.016 0.000 1.304 31 L HN 0.527 nan 8.230 nan 0.000 0.441 32 L N 2.888 124.133 121.223 0.038 0.000 2.325 32 L HA 0.574 4.914 4.340 -0.000 0.000 0.281 32 L C -1.240 175.670 176.870 0.067 0.000 1.004 32 L CA -0.438 54.430 54.840 0.046 0.000 0.823 32 L CB 1.193 43.275 42.059 0.037 0.000 1.236 32 L HN 0.489 nan 8.230 nan 0.000 0.415 33 L N 5.551 126.829 121.223 0.091 0.000 2.330 33 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 33 L C -0.763 176.221 176.870 0.189 0.000 1.013 33 L CA -0.918 54.014 54.840 0.153 0.000 0.816 33 L CB 2.130 44.289 42.059 0.168 0.000 1.287 33 L HN 0.578 nan 8.230 nan 0.000 0.435 34 L N 2.141 123.512 121.223 0.247 0.000 2.386 34 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 34 L C -0.491 176.439 176.870 0.100 0.000 0.993 34 L CA -0.618 54.312 54.840 0.150 0.000 0.819 34 L CB 2.492 44.596 42.059 0.074 0.000 1.294 34 L HN 0.572 nan 8.230 nan 0.000 0.414 35 R N 2.401 122.833 120.500 -0.114 0.000 2.358 35 R HA 0.672 5.012 4.340 -0.000 0.000 0.309 35 R C -0.756 175.397 176.300 -0.245 0.000 1.026 35 R CA -0.303 55.496 56.100 -0.502 0.000 0.909 35 R CB 1.510 31.416 30.300 -0.656 0.000 1.153 35 R HN 0.796 nan 8.270 nan 0.000 0.515 36 A N 3.804 126.478 122.820 -0.243 0.000 2.328 36 A HA 0.487 4.807 4.320 -0.000 0.000 0.284 36 A C -0.568 176.962 177.584 -0.089 0.000 1.160 36 A CA -0.480 51.483 52.037 -0.123 0.000 0.818 36 A CB 1.156 20.105 19.000 -0.086 0.000 1.087 36 A HN 0.466 nan 8.150 nan 0.000 0.504 37 V N 3.135 123.070 119.914 0.036 0.000 2.448 37 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 37 V C 0.623 176.761 176.094 0.073 0.000 1.025 37 V CA 0.087 62.444 62.300 0.094 0.000 0.859 37 V CB 1.271 33.301 31.823 0.345 0.000 0.988 37 V HN 1.174 nan 8.190 nan 0.000 0.431 38 T N 2.695 117.264 114.554 0.025 0.000 2.762 38 T HA 0.583 4.933 4.350 -0.000 0.000 0.272 38 T C -1.908 172.799 174.700 0.012 0.000 0.982 38 T CA -1.776 60.334 62.100 0.017 0.000 1.013 38 T CB 1.828 70.696 68.868 -0.001 0.000 1.309 38 T HN 0.332 nan 8.240 nan 0.000 0.572 39 P HA -0.095 nan 4.420 nan 0.000 0.210 39 P C 1.757 179.049 177.300 -0.013 0.000 1.185 39 P CA 2.121 65.219 63.100 -0.003 0.000 0.924 39 P CB -0.804 30.891 31.700 -0.007 0.000 0.786 40 A N -0.682 122.127 122.820 -0.019 0.000 1.892 40 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 40 A C 1.403 178.972 177.584 -0.025 0.000 1.188 40 A CA 2.170 54.190 52.037 -0.028 0.000 0.631 40 A CB -1.253 17.723 19.000 -0.039 0.000 0.822 40 A HN 0.500 nan 8.150 nan 0.000 0.447 41 G N -2.292 106.493 108.800 -0.025 0.000 2.335 41 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 41 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 41 G C -1.577 173.297 174.900 -0.043 0.000 1.261 41 G CA -0.171 44.912 45.100 -0.028 0.000 0.871 41 G HN 0.396 nan 8.290 nan 0.000 0.491 42 E N -1.366 118.792 120.200 -0.069 0.000 2.339 42 E HA 0.708 5.058 4.350 -0.000 0.000 0.262 42 E C -0.199 176.304 176.600 -0.163 0.000 0.934 42 E CA -0.957 55.358 56.400 -0.143 0.000 0.802 42 E CB 2.367 31.919 29.700 -0.246 0.000 1.275 42 E HN 0.935 nan 8.360 nan 0.000 0.427 43 G N -0.026 108.616 108.800 -0.263 0.000 2.659 43 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 43 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 43 G C -1.979 172.692 174.900 -0.382 0.000 1.369 43 G CA -0.860 44.124 45.100 -0.193 0.000 0.937 43 G HN 0.365 nan 8.290 nan 0.000 0.485 44 W N 0.177 121.496 121.300 0.031 0.000 2.573 44 W HA 0.636 5.296 4.660 -0.000 0.000 0.326 44 W C 0.453 176.992 176.519 0.033 0.000 1.049 44 W CA -0.455 56.904 57.345 0.023 0.000 1.220 44 W CB 2.729 32.184 29.460 -0.007 0.000 1.373 44 W HN 0.778 nan 8.180 nan 0.000 0.507 45 G N 1.290 110.286 108.800 0.327 0.000 2.481 45 G HA2 0.607 4.567 3.960 -0.000 0.000 0.315 45 G HA3 0.607 4.567 3.960 -0.000 0.000 0.315 45 G C -1.858 173.173 174.900 0.219 0.000 1.231 45 G CA -0.672 44.566 45.100 0.231 0.000 0.968 45 G HN 0.413 nan 8.290 nan 0.000 0.482 46 E N 0.147 120.452 120.200 0.175 0.000 2.260 46 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 46 E C -1.087 175.577 176.600 0.105 0.000 0.887 46 E CA -0.691 55.786 56.400 0.129 0.000 0.777 46 E CB 1.841 31.603 29.700 0.105 0.000 1.205 46 E HN 0.516 nan 8.360 nan 0.000 0.414 47 C N 4.347 123.692 119.300 0.076 0.000 2.463 47 C HA 0.354 4.814 4.460 -0.000 0.000 0.380 47 C C 1.436 176.442 174.990 0.027 0.000 1.264 47 C CA -0.349 58.701 59.018 0.052 0.000 2.161 47 C CB 0.212 27.978 27.740 0.043 0.000 2.515 47 C HN 0.719 nan 8.230 nan 0.000 0.565 48 V N 3.081 122.997 119.914 0.004 0.000 3.596 48 V HA 0.187 4.307 4.120 -0.000 0.000 0.289 48 V C 1.027 177.092 176.094 -0.048 0.000 1.336 48 V CA 0.440 62.717 62.300 -0.038 0.000 1.137 48 V CB -1.749 30.022 31.823 -0.087 0.000 0.966 48 V HN 0.956 nan 8.190 nan 0.000 0.428 49 T N -0.697 113.853 114.554 -0.007 0.000 2.748 49 T HA 0.504 4.854 4.350 -0.000 0.000 0.304 49 T C -0.000 174.712 174.700 0.020 0.000 1.041 49 T CA -0.115 61.993 62.100 0.013 0.000 1.033 49 T CB 1.046 69.939 68.868 0.041 0.000 0.995 49 T HN 0.337 nan 8.240 nan 0.000 0.536 50 M N -0.084 119.545 119.600 0.047 0.000 2.821 50 M HA 0.567 5.047 4.480 -0.000 0.000 0.294 50 M C 1.963 178.329 176.300 0.110 0.000 1.195 50 M CA -1.127 54.207 55.300 0.056 0.000 0.784 50 M CB 1.177 33.793 32.600 0.028 0.000 1.755 50 M HN 0.762 nan 8.290 nan 0.000 0.477 51 A N 0.429 123.306 122.820 0.094 0.000 1.869 51 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 51 A C 0.977 178.647 177.584 0.144 0.000 1.203 51 A CA 2.225 54.328 52.037 0.110 0.000 0.638 51 A CB -1.030 18.015 19.000 0.075 0.000 0.831 51 A HN 0.887 nan 8.150 nan 0.000 0.450 52 G N -2.678 106.149 108.800 0.045 0.000 2.714 52 G HA2 0.525 4.485 3.960 -0.000 0.000 0.292 52 G HA3 0.525 4.485 3.960 -0.000 0.000 0.292 52 G C -3.043 171.794 174.900 -0.106 0.000 1.308 52 G CA -1.077 43.949 45.100 -0.122 0.000 0.964 52 G HN 0.031 nan 8.290 nan 0.000 0.484 53 P HA 0.181 nan 4.420 nan 0.000 0.230 53 P C 0.467 177.688 177.300 -0.133 0.000 1.791 53 P CA -0.150 62.872 63.100 -0.131 0.000 1.020 53 P CB -0.198 31.391 31.700 -0.185 0.000 1.977 54 L N -1.111 120.000 121.223 -0.187 0.000 2.547 54 L HA 0.209 4.549 4.340 -0.000 0.000 0.218 54 L C 2.339 178.968 176.870 -0.400 0.000 1.048 54 L CA 0.138 54.825 54.840 -0.256 0.000 0.859 54 L CB -0.971 40.983 42.059 -0.175 0.000 1.128 54 L HN -0.004 nan 8.230 nan 0.000 0.483 55 Y N 1.676 121.547 120.300 -0.716 0.000 2.314 55 Y HA 0.175 4.725 4.550 -0.000 0.000 0.294 55 Y C 1.221 176.995 175.900 -0.210 0.000 1.119 55 Y CA 0.190 57.970 58.100 -0.533 0.000 1.179 55 Y CB 0.362 38.541 38.460 -0.468 0.000 1.025 55 Y HN 0.250 nan 8.280 nan 0.000 0.541 56 S N -1.418 114.291 115.700 0.015 0.000 2.671 56 S HA 0.294 4.763 4.470 -0.000 0.000 0.277 56 S C 0.642 175.253 174.600 0.019 0.000 1.165 56 S CA -0.232 57.975 58.200 0.012 0.000 0.822 56 S CB 0.821 64.085 63.200 0.108 0.000 1.150 56 S HN 0.342 nan 8.310 nan 0.000 0.479 57 S N -0.326 115.384 115.700 0.016 0.000 2.515 57 S HA 0.108 4.578 4.470 -0.000 0.000 0.231 57 S C 0.265 174.957 174.600 0.153 0.000 0.987 57 S CA 0.153 58.381 58.200 0.047 0.000 0.936 57 S CB -0.703 62.498 63.200 0.003 0.000 0.766 57 S HN 0.738 nan 8.310 nan 0.000 0.528 58 E N 1.063 121.339 120.200 0.128 0.000 2.301 58 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 58 E C -0.908 175.847 176.600 0.259 0.000 1.030 58 E CA -0.756 55.733 56.400 0.149 0.000 0.852 58 E CB 0.760 30.502 29.700 0.070 0.000 1.060 58 E HN 0.646 nan 8.360 nan 0.000 0.401 59 Y N 0.151 120.474 120.300 0.038 0.000 2.625 59 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 59 Y C 0.538 176.463 175.900 0.041 0.000 1.123 59 Y CA -1.363 56.752 58.100 0.024 0.000 1.046 59 Y CB 0.127 38.591 38.460 0.008 0.000 1.299 59 Y HN 0.231 nan 8.280 nan 0.000 0.464 60 N N 0.998 119.747 118.700 0.081 0.000 2.058 60 N HA -0.238 4.502 4.740 -0.000 0.000 0.200 60 N C 0.830 176.293 175.510 -0.079 0.000 1.033 60 N CA 2.402 55.461 53.050 0.016 0.000 0.880 60 N CB -0.395 38.135 38.487 0.072 0.000 1.069 60 N HN 0.836 nan 8.380 nan 0.000 0.461 61 D N -0.399 119.944 120.400 -0.096 0.000 2.144 61 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 61 D C 1.969 178.117 176.300 -0.253 0.000 0.978 61 D CA 1.210 55.141 54.000 -0.115 0.000 0.833 61 D CB -0.738 40.077 40.800 0.025 0.000 0.961 61 D HN 0.410 nan 8.370 nan 0.000 0.470 62 G N 0.675 109.064 108.800 -0.685 0.000 2.408 62 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 62 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 62 G C 1.711 176.508 174.900 -0.171 0.000 1.150 62 G CA 1.060 45.877 45.100 -0.472 0.000 0.776 62 G HN 0.383 nan 8.290 nan 0.000 0.542 63 A N 0.958 123.674 122.820 -0.173 0.000 1.883 63 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 63 A C 2.126 179.686 177.584 -0.039 0.000 1.186 63 A CA 2.150 54.155 52.037 -0.054 0.000 0.624 63 A CB -0.598 18.384 19.000 -0.029 0.000 0.822 63 A HN 0.468 nan 8.150 nan 0.000 0.444 64 E N -1.109 119.074 120.200 -0.028 0.000 2.049 64 E HA -0.324 4.026 4.350 -0.000 0.000 0.198 64 E C 1.894 178.509 176.600 0.024 0.000 1.007 64 E CA 1.840 58.238 56.400 -0.004 0.000 0.809 64 E CB -0.326 29.385 29.700 0.018 0.000 0.749 64 E HN 0.782 nan 8.360 nan 0.000 0.450 65 H N -0.499 118.565 119.070 -0.010 0.000 2.290 65 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 65 H C 2.080 177.488 175.328 0.133 0.000 1.087 65 H CA 1.975 58.084 56.048 0.101 0.000 1.291 65 H CB -0.408 29.347 29.762 -0.012 0.000 1.369 65 H HN 0.143 nan 8.280 nan 0.000 0.492 66 V N 0.042 119.974 119.914 0.030 0.000 2.407 66 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 66 V C 2.402 178.419 176.094 -0.129 0.000 1.055 66 V CA 1.854 64.100 62.300 -0.090 0.000 1.049 66 V CB -0.495 31.046 31.823 -0.471 0.000 0.662 66 V HN 0.451 nan 8.190 nan 0.000 0.455 67 L N -0.460 120.684 121.223 -0.132 0.000 1.976 67 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 67 L C 2.731 179.464 176.870 -0.228 0.000 1.071 67 L CA 2.340 57.089 54.840 -0.151 0.000 0.746 67 L CB -0.597 41.399 42.059 -0.105 0.000 0.890 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 R N -1.058 119.282 120.500 -0.267 0.000 2.091 68 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 68 R C 2.268 178.141 176.300 -0.713 0.000 1.136 68 R CA 1.628 57.448 56.100 -0.466 0.000 0.959 68 R CB -0.148 29.855 30.300 -0.494 0.000 0.856 68 R HN 0.474 nan 8.270 nan 0.000 0.437 69 H N -2.475 116.301 119.070 -0.490 0.000 2.582 69 H HA 0.047 4.603 4.556 -0.000 0.000 0.269 69 H C 0.803 175.612 175.328 -0.865 0.000 0.962 69 H CA 1.092 56.734 56.048 -0.676 0.000 1.230 69 H CB 0.480 29.706 29.762 -0.894 0.000 1.445 69 H HN 0.293 nan 8.280 nan 0.000 0.528 70 Y N -0.082 120.002 120.300 -0.360 0.000 2.697 70 Y HA 0.071 4.621 4.550 -0.000 0.000 0.268 70 Y C 2.530 178.087 175.900 -0.572 0.000 1.092 70 Y CA -0.143 57.600 58.100 -0.595 0.000 1.304 70 Y CB 0.019 37.873 38.460 -1.010 0.000 1.446 70 Y HN -0.144 nan 8.280 nan 0.000 0.491 71 L N 0.011 121.045 121.223 -0.314 0.000 1.961 71 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 71 L C 2.075 178.889 176.870 -0.095 0.000 1.072 71 L CA 1.722 56.464 54.840 -0.164 0.000 0.749 71 L CB -0.967 41.026 42.059 -0.110 0.000 0.889 71 L HN 0.217 nan 8.230 nan 0.000 0.432 72 I N 0.016 120.496 120.570 -0.149 0.000 2.151 72 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 72 I C -0.288 175.744 176.117 -0.141 0.000 1.080 72 I CA 1.659 62.866 61.300 -0.155 0.000 1.339 72 I CB -1.419 36.450 38.000 -0.219 0.000 1.039 72 I HN 0.209 nan 8.210 nan 0.000 0.409 73 P HA -0.201 nan 4.420 nan 0.000 0.215 73 P C 1.511 178.786 177.300 -0.041 0.000 1.153 73 P CA 2.030 65.054 63.100 -0.127 0.000 0.853 73 P CB -0.116 31.486 31.700 -0.164 0.000 0.788 74 A N -0.358 122.479 122.820 0.028 0.000 1.917 74 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 74 A C 2.273 179.890 177.584 0.055 0.000 1.182 74 A CA 1.658 53.763 52.037 0.114 0.000 0.633 74 A CB -1.642 17.533 19.000 0.292 0.000 0.819 74 A HN 0.137 nan 8.150 nan 0.000 0.448 75 L N -0.949 120.288 121.223 0.023 0.000 2.131 75 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 75 L C 2.492 179.351 176.870 -0.019 0.000 1.087 75 L CA 0.594 55.438 54.840 0.005 0.000 0.767 75 L CB -0.575 41.479 42.059 -0.008 0.000 0.917 75 L HN 0.349 nan 8.230 nan 0.000 0.441 76 L N 0.290 121.484 121.223 -0.048 0.000 2.079 76 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 76 L C 2.751 179.600 176.870 -0.035 0.000 1.081 76 L CA 1.243 56.047 54.840 -0.060 0.000 0.752 76 L CB -0.709 41.290 42.059 -0.100 0.000 0.896 76 L HN 0.258 nan 8.230 nan 0.000 0.433 77 A N -0.152 122.654 122.820 -0.023 0.000 2.216 77 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 77 A C 1.280 178.863 177.584 -0.001 0.000 1.160 77 A CA 0.851 52.882 52.037 -0.010 0.000 0.725 77 A CB -0.552 18.448 19.000 0.001 0.000 0.784 77 A HN 0.335 nan 8.150 nan 0.000 0.472 78 A N -0.116 122.704 122.820 0.000 0.000 2.286 78 A HA 0.544 4.863 4.320 -0.000 0.000 0.286 78 A C 0.790 178.375 177.584 0.001 0.000 1.097 78 A CA 0.019 52.058 52.037 0.004 0.000 0.821 78 A CB 0.427 19.433 19.000 0.009 0.000 1.076 78 A HN 0.414 nan 8.150 nan 0.000 0.490 79 E N 1.049 121.251 120.200 0.004 0.000 2.013 79 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 79 E C 0.006 176.610 176.600 0.006 0.000 0.973 79 E CA 0.857 57.259 56.400 0.004 0.000 0.842 79 E CB -0.402 29.300 29.700 0.004 0.000 0.801 79 E HN 0.712 nan 8.360 nan 0.000 0.476 80 D N -0.664 119.741 120.400 0.009 0.000 2.255 80 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 80 D C -1.251 175.057 176.300 0.014 0.000 1.078 80 D CA -0.378 53.629 54.000 0.012 0.000 0.896 80 D CB 0.755 41.564 40.800 0.015 0.000 1.194 80 D HN 0.042 nan 8.370 nan 0.000 0.429 81 I N 2.055 122.635 120.570 0.017 0.000 2.533 81 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 81 I C -0.554 175.578 176.117 0.026 0.000 1.056 81 I CA -0.143 61.168 61.300 0.019 0.000 1.057 81 I CB 2.101 40.110 38.000 0.014 0.000 1.240 81 I HN 0.544 nan 8.210 nan 0.000 0.423 82 T N 2.678 117.247 114.554 0.026 0.000 2.896 82 T HA 0.684 5.034 4.350 -0.000 0.000 0.297 82 T C 0.814 175.531 174.700 0.027 0.000 1.108 82 T CA -0.161 61.958 62.100 0.031 0.000 1.004 82 T CB 1.680 70.563 68.868 0.025 0.000 1.159 82 T HN 0.551 nan 8.240 nan 0.000 0.499 83 A N 1.206 124.043 122.820 0.028 0.000 1.940 83 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 83 A C 2.533 180.130 177.584 0.023 0.000 1.176 83 A CA 2.166 54.220 52.037 0.028 0.000 0.631 83 A CB -1.478 17.534 19.000 0.019 0.000 0.814 83 A HN 1.385 nan 8.150 nan 0.000 0.446 84 A N -0.138 122.689 122.820 0.012 0.000 1.902 84 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 84 A C 2.060 179.654 177.584 0.016 0.000 1.181 84 A CA 1.767 53.811 52.037 0.010 0.000 0.623 84 A CB -0.414 18.587 19.000 0.002 0.000 0.818 84 A HN 0.553 nan 8.150 nan 0.000 0.443 85 K N -0.250 120.160 120.400 0.017 0.000 2.365 85 K HA 0.032 4.351 4.320 -0.000 0.000 0.199 85 K C 1.662 178.277 176.600 0.025 0.000 1.045 85 K CA 0.813 57.110 56.287 0.018 0.000 0.962 85 K CB -0.220 32.289 32.500 0.016 0.000 0.759 85 K HN 0.308 nan 8.250 nan 0.000 0.469 86 V N 1.348 121.281 119.914 0.032 0.000 2.282 86 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 86 V C 2.105 178.229 176.094 0.049 0.000 1.057 86 V CA 2.172 64.498 62.300 0.043 0.000 1.032 86 V CB -0.692 31.161 31.823 0.049 0.000 0.645 86 V HN 0.402 nan 8.190 nan 0.000 0.447 87 T N 0.433 115.012 114.554 0.041 0.000 2.607 87 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 87 T C 0.029 174.747 174.700 0.030 0.000 1.049 87 T CA 2.235 64.359 62.100 0.040 0.000 1.162 87 T CB -1.368 67.519 68.868 0.031 0.000 0.863 87 T HN 0.471 nan 8.240 nan 0.000 0.424 88 P HA 0.004 nan 4.420 nan 0.000 0.216 88 P C 1.587 178.885 177.300 -0.004 0.000 1.150 88 P CA 0.986 64.087 63.100 0.002 0.000 0.837 88 P CB -0.289 31.411 31.700 0.001 0.000 0.786 89 L N -1.545 119.688 121.223 0.017 0.000 2.141 89 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 89 L C 2.238 179.134 176.870 0.044 0.000 1.094 89 L CA 1.185 56.040 54.840 0.026 0.000 0.763 89 L CB -0.670 41.417 42.059 0.046 0.000 0.908 89 L HN -0.073 nan 8.230 nan 0.000 0.437 90 L N -1.247 120.026 121.223 0.084 0.000 2.640 90 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 90 L C 2.508 179.413 176.870 0.059 0.000 1.123 90 L CA 0.016 54.972 54.840 0.193 0.000 0.900 90 L CB -0.412 41.809 42.059 0.270 0.000 1.146 90 L HN 0.091 nan 8.230 nan 0.000 0.484 91 A N 1.978 124.780 122.820 -0.030 0.000 1.986 91 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 91 A C 2.332 179.828 177.584 -0.147 0.000 1.171 91 A CA 2.088 54.093 52.037 -0.054 0.000 0.640 91 A CB -0.393 18.578 19.000 -0.048 0.000 0.811 91 A HN 0.597 nan 8.150 nan 0.000 0.451 92 K N -1.183 119.004 120.400 -0.356 0.000 2.362 92 K HA -0.018 4.301 4.320 -0.000 0.000 0.200 92 K C -0.442 175.903 176.600 -0.426 0.000 1.046 92 K CA 0.493 56.516 56.287 -0.440 0.000 0.952 92 K CB -0.375 31.776 32.500 -0.583 0.000 0.753 92 K HN 0.398 nan 8.250 nan 0.000 0.466 93 F N 2.969 122.921 119.950 0.003 0.000 2.404 93 F HA 0.269 4.796 4.527 -0.000 0.000 0.358 93 F C 0.305 176.119 175.800 0.023 0.000 1.120 93 F CA -1.347 56.645 58.000 -0.013 0.000 1.144 93 F CB 0.836 39.819 39.000 -0.029 0.000 1.133 93 F HN -0.292 nan 8.300 nan 0.000 0.495 94 K N 3.037 123.545 120.400 0.180 0.000 2.368 94 K HA 0.416 4.736 4.320 -0.000 0.000 0.282 94 K C 0.785 177.468 176.600 0.137 0.000 1.035 94 K CA 0.369 56.724 56.287 0.112 0.000 0.973 94 K CB 0.603 33.137 32.500 0.057 0.000 0.957 94 K HN 0.907 nan 8.250 nan 0.000 0.474 95 G N 2.161 110.997 108.800 0.059 0.000 2.528 95 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.262 95 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.262 95 G C -0.436 174.480 174.900 0.028 0.000 1.200 95 G CA 0.147 45.223 45.100 -0.040 0.000 0.951 95 G HN 0.888 nan 8.290 nan 0.000 0.566 96 H N -0.245 118.836 119.070 0.018 0.000 2.770 96 H HA -0.166 4.390 4.556 -0.000 0.000 0.309 96 H C 2.035 177.375 175.328 0.020 0.000 1.206 96 H CA 1.378 57.433 56.048 0.012 0.000 1.147 96 H CB -1.068 28.692 29.762 -0.003 0.000 1.422 96 H HN 0.675 nan 8.280 nan 0.000 0.420 97 R N 0.087 120.617 120.500 0.051 0.000 2.091 97 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 97 R C 2.428 178.758 176.300 0.051 0.000 1.136 97 R CA 1.980 58.109 56.100 0.048 0.000 0.959 97 R CB -0.062 30.249 30.300 0.019 0.000 0.856 97 R HN 0.331 nan 8.270 nan 0.000 0.437 98 M N -0.078 119.551 119.600 0.048 0.000 2.159 98 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 98 M C 2.527 178.859 176.300 0.054 0.000 1.063 98 M CA 1.750 57.074 55.300 0.040 0.000 1.110 98 M CB -0.321 32.298 32.600 0.031 0.000 1.374 98 M HN 0.229 nan 8.290 nan 0.000 0.411 99 A N 0.893 123.758 122.820 0.076 0.000 1.858 99 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 99 A C 2.155 179.776 177.584 0.061 0.000 1.190 99 A CA 1.720 53.795 52.037 0.063 0.000 0.617 99 A CB -0.535 18.502 19.000 0.061 0.000 0.827 99 A HN 0.427 nan 8.150 nan 0.000 0.443 100 K N -0.734 119.713 120.400 0.078 0.000 2.063 100 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 100 K C 2.129 178.773 176.600 0.074 0.000 1.048 100 K CA 1.129 57.462 56.287 0.077 0.000 0.928 100 K CB -0.500 32.056 32.500 0.092 0.000 0.713 100 K HN 0.475 nan 8.250 nan 0.000 0.442 101 G N 1.365 110.204 108.800 0.066 0.000 2.446 101 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 101 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 101 G C 1.654 176.627 174.900 0.121 0.000 1.168 101 G CA 1.064 46.206 45.100 0.070 0.000 0.771 101 G HN 0.366 nan 8.290 nan 0.000 0.551 102 A N 0.410 123.294 122.820 0.106 0.000 1.877 102 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 102 A C 2.373 180.031 177.584 0.123 0.000 1.186 102 A CA 1.785 53.898 52.037 0.128 0.000 0.620 102 A CB -0.540 18.515 19.000 0.092 0.000 0.822 102 A HN 0.440 nan 8.150 nan 0.000 0.443 103 L N 0.266 121.539 121.223 0.084 0.000 2.012 103 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 103 L C 2.353 179.273 176.870 0.083 0.000 1.073 103 L CA 2.768 57.645 54.840 0.061 0.000 0.748 103 L CB -0.812 41.267 42.059 0.034 0.000 0.891 103 L HN 0.636 nan 8.230 nan 0.000 0.431 104 E N -0.744 119.516 120.200 0.100 0.000 2.085 104 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 104 E C 2.266 178.962 176.600 0.160 0.000 0.994 104 E CA 1.927 58.393 56.400 0.111 0.000 0.801 104 E CB -0.299 29.467 29.700 0.109 0.000 0.743 104 E HN 0.613 nan 8.360 nan 0.000 0.453 105 M N 0.413 120.150 119.600 0.228 0.000 2.082 105 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 105 M C 2.252 178.710 176.300 0.264 0.000 1.069 105 M CA 2.126 57.620 55.300 0.324 0.000 1.102 105 M CB -0.175 32.645 32.600 0.365 0.000 1.336 105 M HN 0.214 nan 8.290 nan 0.000 0.404 106 A N -0.358 122.568 122.820 0.176 0.000 1.877 106 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 106 A C 2.036 179.673 177.584 0.088 0.000 1.186 106 A CA 1.921 54.027 52.037 0.115 0.000 0.620 106 A CB -1.168 17.865 19.000 0.054 0.000 0.822 106 A HN 0.447 nan 8.150 nan 0.000 0.443 107 V N -0.271 119.691 119.914 0.081 0.000 2.287 107 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 107 V C 2.496 178.645 176.094 0.092 0.000 1.053 107 V CA 1.982 64.320 62.300 0.063 0.000 1.027 107 V CB -0.853 31.000 31.823 0.050 0.000 0.646 107 V HN 0.571 nan 8.190 nan 0.000 0.447 108 L N 0.765 122.063 121.223 0.126 0.000 2.046 108 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 108 L C 2.134 179.139 176.870 0.225 0.000 1.077 108 L CA 2.404 57.311 54.840 0.112 0.000 0.747 108 L CB -0.867 41.209 42.059 0.029 0.000 0.896 108 L HN 0.429 nan 8.230 nan 0.000 0.432 109 D N -0.645 119.960 120.400 0.342 0.000 2.123 109 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 109 D C 2.069 178.486 176.300 0.195 0.000 0.992 109 D CA 1.426 55.642 54.000 0.360 0.000 0.833 109 D CB 0.029 40.959 40.800 0.215 0.000 0.954 109 D HN 0.433 nan 8.370 nan 0.000 0.455 110 A N 0.143 123.033 122.820 0.115 0.000 1.929 110 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 110 A C 2.161 179.785 177.584 0.066 0.000 1.176 110 A CA 1.622 53.694 52.037 0.057 0.000 0.628 110 A CB -0.654 18.351 19.000 0.008 0.000 0.816 110 A HN 0.406 nan 8.150 nan 0.000 0.444 111 E N 0.045 120.302 120.200 0.094 0.000 2.047 111 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 111 E C 1.905 178.621 176.600 0.195 0.000 0.987 111 E CA 1.086 57.560 56.400 0.123 0.000 0.799 111 E CB -0.213 29.557 29.700 0.118 0.000 0.752 111 E HN 0.603 nan 8.360 nan 0.000 0.449 112 L N 0.324 121.654 121.223 0.177 0.000 2.056 112 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 112 L C 2.824 179.794 176.870 0.166 0.000 1.078 112 L CA 1.134 56.088 54.840 0.191 0.000 0.749 112 L CB -0.449 41.721 42.059 0.185 0.000 0.901 112 L HN 0.121 nan 8.230 nan 0.000 0.433 113 R N 0.181 120.760 120.500 0.132 0.000 2.105 113 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 113 R C 2.324 178.643 176.300 0.032 0.000 1.135 113 R CA 1.375 57.526 56.100 0.084 0.000 0.967 113 R CB -0.507 29.837 30.300 0.073 0.000 0.861 113 R HN 0.349 nan 8.270 nan 0.000 0.442 114 A N 0.447 123.259 122.820 -0.013 0.000 2.067 114 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 114 A C 1.303 178.729 177.584 -0.262 0.000 1.158 114 A CA 1.110 53.062 52.037 -0.142 0.000 0.661 114 A CB -0.281 18.591 19.000 -0.214 0.000 0.801 114 A HN 0.306 nan 8.150 nan 0.000 0.452 115 H N -1.599 117.487 119.070 0.027 0.000 2.652 115 H HA 0.196 4.752 4.556 -0.000 0.000 0.274 115 H C -0.053 175.290 175.328 0.025 0.000 1.021 115 H CA 0.479 56.541 56.048 0.022 0.000 1.187 115 H CB 0.231 30.004 29.762 0.019 0.000 1.505 115 H HN 0.642 nan 8.280 nan 0.000 0.530 116 E N 0.710 120.977 120.200 0.112 0.000 2.586 116 E HA -0.230 4.120 4.350 -0.000 0.000 0.259 116 E C 0.283 176.943 176.600 0.100 0.000 1.107 116 E CA 0.268 56.719 56.400 0.085 0.000 0.754 116 E CB -0.654 29.082 29.700 0.061 0.000 1.335 116 E HN 0.349 nan 8.360 nan 0.000 0.411 117 R N 0.690 121.268 120.500 0.130 0.000 2.474 117 R HA 0.449 4.789 4.340 -0.000 0.000 0.295 117 R C 0.011 176.384 176.300 0.122 0.000 0.980 117 R CA 0.120 56.283 56.100 0.105 0.000 0.934 117 R CB 1.033 31.384 30.300 0.086 0.000 1.101 117 R HN 0.126 nan 8.270 nan 0.000 0.469 118 S N 2.982 118.749 115.700 0.112 0.000 2.632 118 S HA 0.189 4.659 4.470 -0.000 0.000 0.267 118 S C 0.834 175.562 174.600 0.214 0.000 1.276 118 S CA -0.690 57.606 58.200 0.160 0.000 0.998 118 S CB 0.600 63.871 63.200 0.118 0.000 0.953 118 S HN 0.565 nan 8.310 nan 0.000 0.547 119 F N 1.429 121.369 119.950 -0.018 0.000 2.069 119 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 119 F C 2.881 178.657 175.800 -0.041 0.000 1.113 119 F CA 1.454 59.425 58.000 -0.049 0.000 1.214 119 F CB -1.402 37.535 39.000 -0.105 0.000 0.978 119 F HN 0.804 nan 8.300 nan 0.000 0.474 120 A N -0.047 122.878 122.820 0.176 0.000 1.903 120 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 120 A C 2.447 180.050 177.584 0.032 0.000 1.191 120 A CA 2.502 54.582 52.037 0.072 0.000 0.638 120 A CB -1.506 17.531 19.000 0.062 0.000 0.823 120 A HN 0.389 nan 8.150 nan 0.000 0.451 121 A N -0.650 122.195 122.820 0.041 0.000 1.883 121 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 121 A C 1.993 179.571 177.584 -0.009 0.000 1.186 121 A CA 2.261 54.310 52.037 0.020 0.000 0.624 121 A CB -0.561 18.457 19.000 0.030 0.000 0.822 121 A HN 0.553 nan 8.150 nan 0.000 0.444 122 E N 0.140 120.321 120.200 -0.032 0.000 2.110 122 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 122 E C 1.738 178.289 176.600 -0.081 0.000 0.988 122 E CA 1.221 57.574 56.400 -0.079 0.000 0.804 122 E CB -0.353 29.250 29.700 -0.163 0.000 0.745 122 E HN 0.604 nan 8.360 nan 0.000 0.458 123 L N -1.288 119.888 121.223 -0.079 0.000 2.395 123 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 123 L C 1.188 178.038 176.870 -0.035 0.000 1.130 123 L CA 0.468 55.272 54.840 -0.061 0.000 0.826 123 L CB -0.185 41.840 42.059 -0.057 0.000 0.941 123 L HN 0.421 nan 8.230 nan 0.000 0.451 124 G N 0.740 109.529 108.800 -0.019 0.000 2.255 124 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 124 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 124 G C 0.255 175.160 174.900 0.009 0.000 1.083 124 G CA 0.314 45.415 45.100 0.002 0.000 0.826 124 G HN 0.326 nan 8.290 nan 0.000 0.493 125 S N -1.187 114.516 115.700 0.005 0.000 2.573 125 S HA 0.495 4.965 4.470 -0.000 0.000 0.277 125 S C 1.561 176.181 174.600 0.034 0.000 1.346 125 S CA 1.004 59.212 58.200 0.014 0.000 1.034 125 S CB 1.503 64.710 63.200 0.012 0.000 0.879 125 S HN 1.690 nan 8.310 nan 0.000 0.528 126 V N 1.102 121.045 119.914 0.048 0.000 3.392 126 V HA 0.534 4.654 4.120 -0.000 0.000 0.294 126 V C 0.425 176.552 176.094 0.055 0.000 1.561 126 V CA -0.450 61.882 62.300 0.054 0.000 1.056 126 V CB -0.621 31.242 31.823 0.068 0.000 0.882 126 V HN 0.745 nan 8.190 nan 0.000 0.440 127 R N 0.421 120.956 120.500 0.057 0.000 2.778 127 R HA 0.513 4.853 4.340 -0.000 0.000 0.277 127 R C -0.347 175.986 176.300 0.054 0.000 0.977 127 R CA -0.367 55.771 56.100 0.063 0.000 0.950 127 R CB 1.974 32.323 30.300 0.083 0.000 1.165 127 R HN 0.142 nan 8.270 nan 0.000 0.474 128 D N -0.111 120.321 120.400 0.054 0.000 2.392 128 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 128 D C -0.017 176.325 176.300 0.070 0.000 1.046 128 D CA 0.631 54.662 54.000 0.051 0.000 0.865 128 D CB 0.643 41.464 40.800 0.035 0.000 0.969 128 D HN 0.490 nan 8.370 nan 0.000 0.509 129 S N -0.392 115.367 115.700 0.099 0.000 2.638 129 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 129 S C -0.760 173.983 174.600 0.238 0.000 1.157 129 S CA -0.862 57.433 58.200 0.159 0.000 0.826 129 S CB 2.316 65.607 63.200 0.153 0.000 1.139 129 S HN -0.011 nan 8.310 nan 0.000 0.474 130 V N -2.150 117.899 119.914 0.225 0.000 2.789 130 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 130 V C -3.185 172.744 176.094 -0.275 0.000 1.073 130 V CA -2.732 59.615 62.300 0.078 0.000 0.921 130 V CB 1.736 33.563 31.823 0.006 0.000 1.009 130 V HN 0.810 nan 8.190 nan 0.000 0.426 131 P HA 0.365 nan 4.420 nan 0.000 0.276 131 P C -0.603 176.531 177.300 -0.277 0.000 1.235 131 P CA -0.060 62.573 63.100 -0.780 0.000 0.772 131 P CB 0.802 32.255 31.700 -0.411 0.000 0.871 132 C N 3.206 122.389 119.300 -0.195 0.000 2.382 132 C HA 0.823 5.283 4.460 -0.000 0.000 0.327 132 C C 1.042 176.106 174.990 0.124 0.000 1.250 132 C CA -0.160 58.862 59.018 0.007 0.000 1.707 132 C CB 1.285 29.074 27.740 0.081 0.000 2.272 132 C HN 0.699 nan 8.230 nan 0.000 0.506 133 G N 0.462 109.309 108.800 0.078 0.000 2.735 133 G HA2 0.721 4.681 3.960 -0.000 0.000 0.301 133 G HA3 0.721 4.681 3.960 -0.000 0.000 0.301 133 G C -1.346 173.443 174.900 -0.185 0.000 1.279 133 G CA -0.389 44.715 45.100 0.006 0.000 1.019 133 G HN 0.883 nan 8.290 nan 0.000 0.497 134 V N -0.696 118.980 119.914 -0.396 0.000 2.789 134 V HA 0.745 4.865 4.120 -0.000 0.000 0.311 134 V C -0.327 175.522 176.094 -0.408 0.000 1.073 134 V CA -0.719 61.180 62.300 -0.668 0.000 0.921 134 V CB 2.083 33.077 31.823 -1.381 0.000 1.009 134 V HN 0.813 nan 8.190 nan 0.000 0.426 135 S N 4.930 120.455 115.700 -0.291 0.000 2.399 135 S HA 0.545 5.015 4.470 -0.000 0.000 0.301 135 S C -0.579 174.021 174.600 -0.000 0.000 1.093 135 S CA -0.457 57.718 58.200 -0.041 0.000 1.077 135 S CB 0.331 63.625 63.200 0.156 0.000 0.980 135 S HN 0.758 nan 8.310 nan 0.000 0.494 136 V N 5.760 125.683 119.914 0.016 0.000 2.432 136 V HA 0.500 4.620 4.120 -0.000 0.000 0.275 136 V C 1.381 177.590 176.094 0.190 0.000 1.043 136 V CA -0.389 61.975 62.300 0.106 0.000 0.925 136 V CB 0.964 32.843 31.823 0.093 0.000 0.985 136 V HN 0.918 nan 8.190 nan 0.000 0.466 137 G N 3.908 112.827 108.800 0.199 0.000 2.553 137 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 137 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 137 G C -0.252 174.665 174.900 0.029 0.000 1.349 137 G CA -0.778 44.314 45.100 -0.014 0.000 1.037 137 G HN 0.632 nan 8.290 nan 0.000 0.508 138 I N 1.070 121.486 120.570 -0.256 0.000 2.337 138 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 138 I C 0.251 175.967 176.117 -0.667 0.000 1.046 138 I CA -0.372 60.535 61.300 -0.654 0.000 1.324 138 I CB 1.118 38.621 38.000 -0.828 0.000 1.409 138 I HN 0.124 nan 8.210 nan 0.000 0.494 139 M N 4.512 123.625 119.600 -0.812 0.000 2.227 139 M HA 0.151 4.631 4.480 -0.000 0.000 0.316 139 M C 0.989 176.832 176.300 -0.763 0.000 1.144 139 M CA -0.087 54.951 55.300 -0.437 0.000 1.121 139 M CB 0.484 33.252 32.600 0.280 0.000 1.440 139 M HN 0.426 nan 8.290 nan 0.000 0.473 140 D N -0.066 120.160 120.400 -0.289 0.000 2.354 140 D HA 0.108 4.748 4.640 -0.000 0.000 0.209 140 D C 0.076 176.361 176.300 -0.026 0.000 1.015 140 D CA 0.707 54.582 54.000 -0.209 0.000 0.867 140 D CB 0.718 41.450 40.800 -0.113 0.000 0.933 140 D HN 0.483 nan 8.370 nan 0.000 0.520 141 T N -0.430 114.191 114.554 0.111 0.000 2.787 141 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 141 T C 0.947 175.886 174.700 0.399 0.000 1.221 141 T CA -0.684 61.560 62.100 0.240 0.000 1.006 141 T CB 1.895 70.835 68.868 0.121 0.000 1.328 141 T HN -0.367 nan 8.240 nan 0.000 0.509 142 I N 2.057 122.767 120.570 0.234 0.000 2.201 142 I HA 0.062 4.232 4.170 -0.000 0.000 0.233 142 I C -0.739 175.452 176.117 0.123 0.000 1.067 142 I CA 0.515 61.895 61.300 0.133 0.000 1.354 142 I CB -2.421 35.598 38.000 0.032 0.000 1.108 142 I HN 0.457 nan 8.210 nan 0.000 0.411 143 P HA -0.250 nan 4.420 nan 0.000 0.217 143 P C 1.735 179.097 177.300 0.103 0.000 1.158 143 P CA 1.763 64.909 63.100 0.078 0.000 0.887 143 P CB -0.167 31.566 31.700 0.055 0.000 0.792 144 Q N -0.671 119.194 119.800 0.110 0.000 1.954 144 Q HA -0.257 4.083 4.340 -0.000 0.000 0.215 144 Q C 2.194 178.277 176.000 0.139 0.000 1.026 144 Q CA 2.338 58.207 55.803 0.110 0.000 0.881 144 Q CB -1.040 27.769 28.738 0.119 0.000 0.977 144 Q HN 0.110 nan 8.270 nan 0.000 0.416 145 L N 0.298 121.647 121.223 0.210 0.000 1.978 145 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 145 L C 2.387 179.369 176.870 0.186 0.000 1.075 145 L CA 1.889 56.868 54.840 0.232 0.000 0.767 145 L CB -0.502 41.761 42.059 0.341 0.000 0.890 145 L HN 0.438 nan 8.230 nan 0.000 0.434 146 L N -0.381 120.958 121.223 0.194 0.000 2.137 146 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 146 L C 2.196 179.281 176.870 0.359 0.000 1.085 146 L CA 1.441 56.475 54.840 0.323 0.000 0.760 146 L CB -0.761 41.411 42.059 0.188 0.000 0.893 146 L HN 0.460 nan 8.230 nan 0.000 0.434 147 D N -0.750 119.764 120.400 0.191 0.000 2.085 147 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 147 D C 2.290 178.609 176.300 0.031 0.000 0.981 147 D CA 1.348 55.424 54.000 0.127 0.000 0.834 147 D CB -0.379 40.462 40.800 0.067 0.000 0.992 147 D HN 0.068 nan 8.370 nan 0.000 0.457 148 V N 1.128 121.040 119.914 -0.003 0.000 2.231 148 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 148 V C 2.730 178.745 176.094 -0.131 0.000 1.058 148 V CA 1.460 63.685 62.300 -0.126 0.000 1.022 148 V CB -0.959 30.877 31.823 0.021 0.000 0.640 148 V HN 0.029 nan 8.190 nan 0.000 0.445 149 V N 0.959 120.877 119.914 0.006 0.000 2.220 149 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 149 V C 2.720 178.592 176.094 -0.369 0.000 1.056 149 V CA 2.666 64.911 62.300 -0.092 0.000 1.016 149 V CB -1.632 30.090 31.823 -0.168 0.000 0.639 149 V HN 0.659 nan 8.190 nan 0.000 0.446 150 G N -0.576 107.872 108.800 -0.586 0.000 2.503 150 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 150 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 150 G C 1.568 176.337 174.900 -0.218 0.000 1.131 150 G CA 1.234 45.982 45.100 -0.587 0.000 0.756 150 G HN 0.667 nan 8.290 nan 0.000 0.572 151 G N -0.126 108.563 108.800 -0.184 0.000 2.433 151 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 151 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 151 G C 1.614 176.424 174.900 -0.150 0.000 1.186 151 G CA 0.922 45.899 45.100 -0.206 0.000 0.779 151 G HN 0.518 nan 8.290 nan 0.000 0.543 152 Y N 0.339 120.609 120.300 -0.049 0.000 2.224 152 Y HA 0.001 4.551 4.550 -0.000 0.000 0.289 152 Y C 2.822 178.770 175.900 0.080 0.000 1.146 152 Y CA 0.257 58.380 58.100 0.038 0.000 1.182 152 Y CB -0.149 38.248 38.460 -0.105 0.000 0.983 152 Y HN 0.070 nan 8.280 nan 0.000 0.524 153 L N -0.197 121.078 121.223 0.088 0.000 2.042 153 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 153 L C 1.969 178.865 176.870 0.043 0.000 1.076 153 L CA 1.327 56.179 54.840 0.019 0.000 0.749 153 L CB -0.468 41.502 42.059 -0.149 0.000 0.893 153 L HN 0.236 nan 8.230 nan 0.000 0.432 154 D N 0.034 120.447 120.400 0.022 0.000 2.123 154 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 154 D C 2.012 178.322 176.300 0.017 0.000 0.992 154 D CA 1.410 55.420 54.000 0.017 0.000 0.833 154 D CB -0.119 40.683 40.800 0.004 0.000 0.954 154 D HN 0.512 nan 8.370 nan 0.000 0.455 155 E N -0.636 119.590 120.200 0.044 0.000 2.409 155 E HA 0.082 4.432 4.350 -0.000 0.000 0.198 155 E C 1.401 177.931 176.600 -0.117 0.000 1.024 155 E CA 0.756 57.152 56.400 -0.007 0.000 0.861 155 E CB 0.094 29.823 29.700 0.048 0.000 0.788 155 E HN 0.321 nan 8.360 nan 0.000 0.521 156 G N 0.247 108.993 108.800 -0.091 0.000 2.260 156 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.179 156 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.179 156 G C -0.191 174.609 174.900 -0.167 0.000 1.002 156 G CA -0.513 44.504 45.100 -0.140 0.000 0.677 156 G HN 0.234 nan 8.290 nan 0.000 0.486 157 Y N 0.852 121.150 120.300 -0.003 0.000 2.712 157 Y HA 0.209 4.759 4.550 -0.000 0.000 0.333 157 Y C 2.015 177.890 175.900 -0.041 0.000 1.225 157 Y CA 0.655 58.733 58.100 -0.037 0.000 1.499 157 Y CB 1.256 39.681 38.460 -0.057 0.000 1.288 157 Y HN 0.310 nan 8.280 nan 0.000 0.575 158 V N 0.851 120.825 119.914 0.100 0.000 3.354 158 V HA 0.230 4.350 4.120 -0.000 0.000 0.258 158 V C 0.487 176.586 176.094 0.009 0.000 1.159 158 V CA 0.549 62.870 62.300 0.034 0.000 1.125 158 V CB 0.046 31.871 31.823 0.003 0.000 0.774 158 V HN 0.741 nan 8.190 nan 0.000 0.464 159 R N 0.544 121.043 120.500 -0.002 0.000 2.668 159 R HA 0.509 4.849 4.340 -0.000 0.000 0.272 159 R C -2.149 174.097 176.300 -0.090 0.000 1.019 159 R CA -0.739 55.325 56.100 -0.060 0.000 0.894 159 R CB 2.178 32.412 30.300 -0.109 0.000 1.228 159 R HN 0.203 nan 8.270 nan 0.000 0.460 160 I N 3.434 123.943 120.570 -0.102 0.000 2.436 160 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 160 I C 0.019 176.069 176.117 -0.112 0.000 1.010 160 I CA -0.702 60.529 61.300 -0.116 0.000 1.098 160 I CB 1.608 39.557 38.000 -0.085 0.000 1.266 160 I HN 0.548 nan 8.210 nan 0.000 0.434 161 K N 7.405 127.739 120.400 -0.110 0.000 2.244 161 K HA 0.688 5.007 4.320 -0.000 0.000 0.260 161 K C -1.754 174.845 176.600 -0.001 0.000 0.951 161 K CA -0.553 55.696 56.287 -0.063 0.000 0.826 161 K CB 1.575 34.040 32.500 -0.059 0.000 1.108 161 K HN 0.581 nan 8.250 nan 0.000 0.433 162 L N 4.086 125.323 121.223 0.023 0.000 2.316 162 L HA 0.352 4.692 4.340 -0.000 0.000 0.280 162 L C -0.442 176.500 176.870 0.120 0.000 1.006 162 L CA -1.122 53.756 54.840 0.065 0.000 0.836 162 L CB 1.453 43.512 42.059 0.001 0.000 1.221 162 L HN 0.607 nan 8.230 nan 0.000 0.418 163 K N 3.664 124.161 120.400 0.161 0.000 2.472 163 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 163 K C -0.391 176.381 176.600 0.287 0.000 1.028 163 K CA 0.477 56.850 56.287 0.143 0.000 1.045 163 K CB 0.177 32.662 32.500 -0.025 0.000 0.902 163 K HN 0.483 nan 8.250 nan 0.000 0.478 164 I N -0.732 119.982 120.570 0.239 0.000 3.067 164 I HA 0.719 4.889 4.170 -0.000 0.000 0.312 164 I C -0.677 175.625 176.117 0.308 0.000 1.073 164 I CA -0.686 60.808 61.300 0.324 0.000 1.016 164 I CB 2.225 40.359 38.000 0.224 0.000 1.227 164 I HN 0.595 nan 8.210 nan 0.000 0.456 165 E N 2.516 122.934 120.200 0.364 0.000 2.405 165 E HA 0.295 4.645 4.350 -0.000 0.000 0.283 165 E C -3.177 173.492 176.600 0.114 0.000 1.140 165 E CA -1.496 54.994 56.400 0.150 0.000 0.904 165 E CB 1.796 31.497 29.700 0.002 0.000 1.209 165 E HN 0.366 nan 8.360 nan 0.000 0.428 166 P HA 0.116 nan 4.420 nan 0.000 0.256 166 P C 0.623 177.947 177.300 0.042 0.000 1.173 166 P CA 2.272 65.311 63.100 -0.101 0.000 0.768 166 P CB -0.036 31.505 31.700 -0.266 0.000 0.758 167 G N 2.202 111.080 108.800 0.131 0.000 2.218 167 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 167 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 167 G C -0.432 174.627 174.900 0.265 0.000 0.994 167 G CA -0.526 44.664 45.100 0.148 0.000 0.637 167 G HN 0.563 nan 8.290 nan 0.000 0.505 168 W N 2.649 123.971 121.300 0.035 0.000 2.387 168 W HA 0.446 5.106 4.660 -0.000 0.000 0.285 168 W C -0.688 175.866 176.519 0.059 0.000 1.011 168 W CA 0.125 57.485 57.345 0.025 0.000 1.576 168 W CB 0.393 29.852 29.460 -0.001 0.000 1.540 168 W HN 0.301 nan 8.180 nan 0.000 0.383 169 D N 0.203 120.608 120.400 0.008 0.000 3.125 169 D HA 0.000 4.640 4.640 -0.000 0.000 0.156 169 D C 1.670 177.858 176.300 -0.186 0.000 1.251 169 D CA -0.181 53.800 54.000 -0.032 0.000 1.553 169 D CB 0.386 41.232 40.800 0.076 0.000 1.393 169 D HN -0.084 nan 8.370 nan 0.000 0.179 170 V N 1.331 121.176 119.914 -0.115 0.000 2.317 170 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 170 V C 2.353 178.271 176.094 -0.294 0.000 1.065 170 V CA 2.036 64.245 62.300 -0.151 0.000 1.049 170 V CB -0.768 31.078 31.823 0.038 0.000 0.651 170 V HN 0.239 nan 8.190 nan 0.000 0.450 171 E N 0.111 120.177 120.200 -0.225 0.000 1.998 171 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 171 E C 0.369 176.728 176.600 -0.402 0.000 1.003 171 E CA 1.839 58.090 56.400 -0.247 0.000 0.829 171 E CB -1.914 27.674 29.700 -0.186 0.000 0.777 171 E HN 0.455 nan 8.360 nan 0.000 0.460 172 P HA -0.185 nan 4.420 nan 0.000 0.217 172 P C 1.772 178.762 177.300 -0.515 0.000 1.162 172 P CA 1.490 64.142 63.100 -0.748 0.000 0.901 172 P CB -0.209 30.704 31.700 -1.313 0.000 0.793 173 V N 0.414 120.002 119.914 -0.544 0.000 2.282 173 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 173 V C 2.868 178.492 176.094 -0.785 0.000 1.057 173 V CA 2.369 64.305 62.300 -0.606 0.000 1.032 173 V CB -1.246 30.148 31.823 -0.714 0.000 0.645 173 V HN 0.099 nan 8.190 nan 0.000 0.447 174 R N 0.513 120.452 120.500 -0.935 0.000 2.096 174 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 174 R C 2.267 178.419 176.300 -0.247 0.000 1.139 174 R CA 2.035 57.742 56.100 -0.656 0.000 0.952 174 R CB -0.550 29.630 30.300 -0.200 0.000 0.854 174 R HN 0.478 nan 8.270 nan 0.000 0.436 175 A N 0.184 122.861 122.820 -0.239 0.000 1.902 175 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 175 A C 2.294 179.821 177.584 -0.095 0.000 1.181 175 A CA 1.707 53.657 52.037 -0.145 0.000 0.623 175 A CB -0.491 18.421 19.000 -0.146 0.000 0.818 175 A HN 0.261 nan 8.150 nan 0.000 0.443 176 V N -0.411 119.453 119.914 -0.083 0.000 2.453 176 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 176 V C 2.656 178.803 176.094 0.088 0.000 1.048 176 V CA 1.998 64.345 62.300 0.078 0.000 1.049 176 V CB -0.736 31.140 31.823 0.088 0.000 0.672 176 V HN 0.494 nan 8.190 nan 0.000 0.457 177 R N 0.660 121.165 120.500 0.008 0.000 2.083 177 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 177 R C 2.238 178.578 176.300 0.066 0.000 1.137 177 R CA 2.101 58.246 56.100 0.075 0.000 0.951 177 R CB -0.785 29.609 30.300 0.158 0.000 0.851 177 R HN 0.677 nan 8.270 nan 0.000 0.434 178 E N -0.451 119.767 120.200 0.031 0.000 2.021 178 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 178 E C 2.016 178.568 176.600 -0.080 0.000 1.015 178 E CA 1.854 58.250 56.400 -0.006 0.000 0.824 178 E CB -0.164 29.522 29.700 -0.023 0.000 0.762 178 E HN 0.131 nan 8.360 nan 0.000 0.454 179 R N -0.202 120.196 120.500 -0.171 0.000 2.061 179 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 179 R C 2.152 178.133 176.300 -0.533 0.000 1.140 179 R CA 2.081 57.932 56.100 -0.416 0.000 0.940 179 R CB -0.803 29.118 30.300 -0.633 0.000 0.839 179 R HN 0.232 nan 8.270 nan 0.000 0.429 180 F N -0.285 119.666 119.950 0.001 0.000 2.615 180 F HA 0.339 4.866 4.527 -0.000 0.000 0.297 180 F C 1.327 177.134 175.800 0.012 0.000 1.124 180 F CA 0.769 58.774 58.000 0.008 0.000 1.451 180 F CB 0.373 39.379 39.000 0.010 0.000 1.103 180 F HN 0.463 nan 8.300 nan 0.000 0.569 181 G N 0.157 109.032 108.800 0.126 0.000 2.373 181 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.634 181 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.634 181 G C -0.603 174.353 174.900 0.092 0.000 1.267 181 G CA -0.269 44.885 45.100 0.090 0.000 1.008 181 G HN -0.019 nan 8.290 nan 0.000 0.497 182 D N -0.581 119.861 120.400 0.070 0.000 2.422 182 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 182 D C 1.373 177.703 176.300 0.050 0.000 1.047 182 D CA 0.784 54.822 54.000 0.062 0.000 0.885 182 D CB 0.162 40.990 40.800 0.047 0.000 1.035 182 D HN 0.395 nan 8.370 nan 0.000 0.502 183 D N 0.082 120.511 120.400 0.047 0.000 2.323 183 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 183 D C -0.211 176.110 176.300 0.036 0.000 1.129 183 D CA 0.162 54.184 54.000 0.037 0.000 0.865 183 D CB 0.586 41.405 40.800 0.032 0.000 0.913 183 D HN -0.028 nan 8.370 nan 0.000 0.517 184 V N 1.278 121.218 119.914 0.042 0.000 2.481 184 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 184 V C 0.090 176.191 176.094 0.012 0.000 1.042 184 V CA -1.009 61.310 62.300 0.033 0.000 0.928 184 V CB 1.501 33.356 31.823 0.053 0.000 0.986 184 V HN 0.008 nan 8.190 nan 0.000 0.462 185 L N 5.923 127.140 121.223 -0.009 0.000 2.407 185 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 185 L C -0.267 176.571 176.870 -0.053 0.000 1.110 185 L CA 0.628 55.446 54.840 -0.037 0.000 0.863 185 L CB 0.135 42.161 42.059 -0.055 0.000 1.207 185 L HN 0.526 nan 8.230 nan 0.000 0.454 186 L N 4.470 125.665 121.223 -0.047 0.000 2.354 186 L HA 0.758 5.098 4.340 -0.000 0.000 0.264 186 L C -0.678 176.154 176.870 -0.064 0.000 1.008 186 L CA -0.134 54.675 54.840 -0.051 0.000 0.819 186 L CB 1.988 44.037 42.059 -0.018 0.000 1.339 186 L HN 0.799 nan 8.230 nan 0.000 0.420 187 Q N 2.568 122.325 119.800 -0.072 0.000 2.633 187 Q HA 0.720 5.060 4.340 -0.000 0.000 0.289 187 Q C -1.725 174.255 176.000 -0.033 0.000 0.940 187 Q CA -1.059 54.706 55.803 -0.063 0.000 0.785 187 Q CB 1.884 30.547 28.738 -0.125 0.000 1.467 187 Q HN 0.556 nan 8.270 nan 0.000 0.401 188 V N -2.444 117.470 119.914 0.001 0.000 3.158 188 V HA 0.809 4.929 4.120 -0.000 0.000 0.315 188 V C -1.227 174.919 176.094 0.087 0.000 1.148 188 V CA -0.643 61.676 62.300 0.031 0.000 1.042 188 V CB 2.002 33.828 31.823 0.005 0.000 1.101 188 V HN 0.903 nan 8.190 nan 0.000 0.448 189 D N 0.139 120.609 120.400 0.117 0.000 2.478 189 D HA 0.653 5.293 4.640 -0.000 0.000 0.240 189 D C 0.270 176.672 176.300 0.169 0.000 1.364 189 D CA 0.214 54.311 54.000 0.161 0.000 0.987 189 D CB 1.767 42.685 40.800 0.196 0.000 1.328 189 D HN 0.902 nan 8.370 nan 0.000 0.584 190 A N 3.415 126.350 122.820 0.192 0.000 2.218 190 A HA 0.119 4.439 4.320 -0.000 0.000 0.209 190 A C 0.878 178.603 177.584 0.234 0.000 1.168 190 A CA 0.104 52.310 52.037 0.280 0.000 0.804 190 A CB -0.666 18.577 19.000 0.405 0.000 0.834 190 A HN 0.770 nan 8.150 nan 0.000 0.482 191 N N -0.037 118.785 118.700 0.204 0.000 2.707 191 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 191 N C 0.444 176.062 175.510 0.180 0.000 0.998 191 N CA 1.301 54.477 53.050 0.212 0.000 0.751 191 N CB -1.540 37.105 38.487 0.264 0.000 0.920 191 N HN 1.043 nan 8.380 nan 0.000 0.539 192 T N -6.082 108.574 114.554 0.171 0.000 5.888 192 T HA -0.335 4.015 4.350 -0.000 0.000 0.275 192 T C 1.136 175.920 174.700 0.139 0.000 2.123 192 T CA 1.647 63.833 62.100 0.143 0.000 3.523 192 T CB -1.781 67.131 68.868 0.073 0.000 1.240 192 T HN 0.803 nan 8.240 nan 0.000 1.133 193 A N -0.157 122.774 122.820 0.185 0.000 1.978 193 A HA 0.320 4.640 4.320 -0.000 0.000 0.220 193 A C 0.981 178.451 177.584 -0.190 0.000 1.170 193 A CA 1.550 53.584 52.037 -0.005 0.000 0.636 193 A CB -0.460 18.509 19.000 -0.052 0.000 0.810 193 A HN 0.900 nan 8.150 nan 0.000 0.448 194 Y N -0.774 119.541 120.300 0.025 0.000 2.719 194 Y HA 0.580 5.129 4.550 -0.000 0.000 0.335 194 Y C 0.856 176.744 175.900 -0.020 0.000 1.198 194 Y CA -0.772 57.330 58.100 0.005 0.000 1.274 194 Y CB 0.201 38.664 38.460 0.006 0.000 1.500 194 Y HN 0.118 nan 8.280 nan 0.000 0.616 195 T N -2.388 112.275 114.554 0.181 0.000 2.894 195 T HA 0.292 4.642 4.350 -0.000 0.000 0.309 195 T C 0.183 174.906 174.700 0.038 0.000 1.208 195 T CA -0.805 61.330 62.100 0.058 0.000 1.016 195 T CB 1.207 70.093 68.868 0.029 0.000 1.192 195 T HN 0.476 nan 8.240 nan 0.000 0.491 196 L N 2.510 123.724 121.223 -0.016 0.000 2.034 196 L HA 0.070 4.410 4.340 -0.000 0.000 0.217 196 L C 2.481 179.351 176.870 -0.000 0.000 1.077 196 L CA 2.957 57.780 54.840 -0.027 0.000 0.769 196 L CB -1.358 40.678 42.059 -0.038 0.000 0.890 196 L HN 1.037 nan 8.230 nan 0.000 0.435 197 G N -1.719 107.088 108.800 0.011 0.000 2.498 197 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 197 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 197 G C 1.193 176.117 174.900 0.040 0.000 1.119 197 G CA 0.759 45.871 45.100 0.019 0.000 0.766 197 G HN 0.456 nan 8.290 nan 0.000 0.552 198 D N 0.505 120.947 120.400 0.070 0.000 2.347 198 D HA 0.159 4.799 4.640 -0.000 0.000 0.213 198 D C 2.638 178.983 176.300 0.076 0.000 0.985 198 D CA 0.639 54.712 54.000 0.123 0.000 0.879 198 D CB 0.003 40.974 40.800 0.287 0.000 0.919 198 D HN 0.248 nan 8.370 nan 0.000 0.526 199 A N 2.106 124.943 122.820 0.029 0.000 1.944 199 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 199 A C -0.261 177.323 177.584 -0.000 0.000 1.237 199 A CA 1.762 53.797 52.037 -0.003 0.000 0.668 199 A CB -1.641 17.355 19.000 -0.007 0.000 0.830 199 A HN 0.224 nan 8.150 nan 0.000 0.471 200 P HA -0.136 nan 4.420 nan 0.000 0.218 200 P C 1.591 178.903 177.300 0.020 0.000 1.149 200 P CA 1.621 64.730 63.100 0.014 0.000 0.817 200 P CB -0.042 31.669 31.700 0.018 0.000 0.785 201 Q N 0.265 120.086 119.800 0.036 0.000 2.046 201 Q HA -0.078 4.261 4.340 -0.000 0.000 0.200 201 Q C 2.010 178.015 176.000 0.008 0.000 0.975 201 Q CA 1.586 57.418 55.803 0.049 0.000 0.836 201 Q CB -1.335 27.470 28.738 0.111 0.000 0.896 201 Q HN 0.174 nan 8.270 nan 0.000 0.428 202 L N -0.093 121.101 121.223 -0.049 0.000 2.275 202 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 202 L C 2.289 179.133 176.870 -0.044 0.000 1.119 202 L CA 0.721 55.493 54.840 -0.112 0.000 0.790 202 L CB -0.742 41.178 42.059 -0.231 0.000 0.919 202 L HN 0.220 nan 8.230 nan 0.000 0.443 203 A N 0.363 123.171 122.820 -0.019 0.000 1.930 203 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 203 A C 2.404 179.992 177.584 0.007 0.000 1.175 203 A CA 1.135 53.167 52.037 -0.007 0.000 0.627 203 A CB -0.444 18.552 19.000 -0.006 0.000 0.815 203 A HN 0.295 nan 8.150 nan 0.000 0.443 204 R N -0.567 119.947 120.500 0.024 0.000 2.174 204 R HA -0.184 4.156 4.340 -0.000 0.000 0.253 204 R C 1.522 177.897 176.300 0.125 0.000 1.165 204 R CA 1.725 57.860 56.100 0.058 0.000 0.984 204 R CB -0.546 29.799 30.300 0.074 0.000 0.873 204 R HN 0.608 nan 8.270 nan 0.000 0.456 205 L N -0.253 121.055 121.223 0.143 0.000 2.558 205 L HA 0.008 4.348 4.340 -0.000 0.000 0.225 205 L C 1.257 178.226 176.870 0.165 0.000 1.128 205 L CA 0.091 55.109 54.840 0.297 0.000 0.868 205 L CB -0.251 41.926 42.059 0.196 0.000 1.006 205 L HN -0.040 nan 8.230 nan 0.000 0.454 206 D N 1.232 121.652 120.400 0.033 0.000 2.192 206 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 206 D C -0.337 175.921 176.300 -0.070 0.000 1.007 206 D CA 1.875 55.865 54.000 -0.018 0.000 0.859 206 D CB -1.545 39.230 40.800 -0.041 0.000 0.936 206 D HN 0.255 nan 8.370 nan 0.000 0.447 207 P HA -0.184 nan 4.420 nan 0.000 0.215 207 P C 1.572 178.649 177.300 -0.372 0.000 1.163 207 P CA 1.233 64.108 63.100 -0.376 0.000 0.894 207 P CB -0.375 30.935 31.700 -0.651 0.000 0.791 208 F N -0.516 119.419 119.950 -0.025 0.000 2.120 208 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 208 F C 1.880 177.668 175.800 -0.020 0.000 1.095 208 F CA 1.637 59.623 58.000 -0.024 0.000 1.249 208 F CB -1.481 37.500 39.000 -0.031 0.000 0.995 208 F HN 0.107 nan 8.300 nan 0.000 0.480 209 G N 0.733 109.599 108.800 0.110 0.000 2.270 209 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.224 209 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.224 209 G C -0.145 174.789 174.900 0.057 0.000 1.079 209 G CA -0.396 44.739 45.100 0.058 0.000 0.807 209 G HN 0.259 nan 8.290 nan 0.000 0.492 210 L N -0.051 121.210 121.223 0.064 0.000 2.426 210 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 210 L C 2.283 179.156 176.870 0.004 0.000 1.169 210 L CA -0.754 54.104 54.840 0.029 0.000 0.836 210 L CB 0.553 42.630 42.059 0.031 0.000 1.112 210 L HN 0.140 nan 8.230 nan 0.000 0.465 211 L N 3.466 124.674 121.223 -0.025 0.000 2.187 211 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 211 L C 0.118 176.975 176.870 -0.022 0.000 1.100 211 L CA 1.177 55.993 54.840 -0.040 0.000 0.765 211 L CB -0.269 41.732 42.059 -0.097 0.000 0.904 211 L HN 0.599 nan 8.230 nan 0.000 0.437 212 L N -4.339 116.876 121.223 -0.013 0.000 3.118 212 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 212 L C -1.123 175.766 176.870 0.031 0.000 0.984 212 L CA -1.000 53.853 54.840 0.022 0.000 1.013 212 L CB 1.341 43.429 42.059 0.048 0.000 1.521 212 L HN -0.159 nan 8.230 nan 0.000 0.400 213 I N 0.222 120.823 120.570 0.052 0.000 2.406 213 I HA 0.660 4.830 4.170 -0.000 0.000 0.290 213 I C -0.574 175.602 176.117 0.100 0.000 0.999 213 I CA 0.118 61.450 61.300 0.053 0.000 1.124 213 I CB 1.606 39.615 38.000 0.014 0.000 1.289 213 I HN 0.842 nan 8.210 nan 0.000 0.441 214 E N 5.595 125.874 120.200 0.132 0.000 2.191 214 E HA 0.229 4.579 4.350 -0.000 0.000 0.278 214 E C -0.451 176.243 176.600 0.157 0.000 0.972 214 E CA -0.703 55.800 56.400 0.170 0.000 0.804 214 E CB 1.129 30.987 29.700 0.264 0.000 1.110 214 E HN 0.706 nan 8.360 nan 0.000 0.394 215 Q N 3.413 123.293 119.800 0.133 0.000 2.417 215 Q HA -0.170 4.170 4.340 -0.000 0.000 0.368 215 Q C -2.035 174.119 176.000 0.257 0.000 1.359 215 Q CA 0.229 56.136 55.803 0.174 0.000 1.122 215 Q CB -0.242 28.557 28.738 0.102 0.000 1.295 215 Q HN 0.487 nan 8.270 nan 0.000 0.337 216 P HA -0.086 nan 4.420 nan 0.000 0.218 216 P C -0.064 177.358 177.300 0.203 0.000 1.149 216 P CA 1.368 64.574 63.100 0.175 0.000 0.817 216 P CB 0.167 31.887 31.700 0.033 0.000 0.785 217 L N -2.900 118.420 121.223 0.162 0.000 2.230 217 L HA 0.500 4.839 4.340 -0.000 0.000 0.255 217 L C 0.449 177.414 176.870 0.158 0.000 1.039 217 L CA -1.662 53.208 54.840 0.049 0.000 0.846 217 L CB 0.285 42.231 42.059 -0.187 0.000 1.419 217 L HN -0.173 nan 8.230 nan 0.000 0.435 218 E N -0.030 120.219 120.200 0.081 0.000 2.521 218 E HA -0.178 4.172 4.350 -0.000 0.000 0.270 218 E C 0.438 177.100 176.600 0.102 0.000 1.082 218 E CA 0.317 56.758 56.400 0.068 0.000 0.997 218 E CB 0.837 30.551 29.700 0.022 0.000 0.990 218 E HN 0.804 nan 8.360 nan 0.000 0.458 219 E N 1.479 121.692 120.200 0.021 0.000 2.070 219 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 219 E C 1.593 178.197 176.600 0.007 0.000 1.004 219 E CA 1.888 58.276 56.400 -0.020 0.000 0.805 219 E CB 0.009 29.661 29.700 -0.080 0.000 0.744 219 E HN 0.695 nan 8.360 nan 0.000 0.451 220 E N 0.245 120.453 120.200 0.013 0.000 2.427 220 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 220 E C 0.179 176.806 176.600 0.044 0.000 1.028 220 E CA 0.563 56.972 56.400 0.015 0.000 0.864 220 E CB -0.183 29.517 29.700 -0.000 0.000 0.813 220 E HN 0.161 nan 8.360 nan 0.000 0.514 221 D N 1.282 121.735 120.400 0.087 0.000 2.845 221 D HA 0.078 4.718 4.640 -0.000 0.000 0.235 221 D C 0.954 177.396 176.300 0.236 0.000 1.158 221 D CA -0.112 53.949 54.000 0.103 0.000 0.990 221 D CB 0.296 41.107 40.800 0.019 0.000 1.094 221 D HN -0.155 nan 8.370 nan 0.000 0.486 222 V N 1.171 121.180 119.914 0.158 0.000 2.270 222 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 222 V C 2.504 178.675 176.094 0.127 0.000 1.043 222 V CA 1.235 63.624 62.300 0.149 0.000 1.014 222 V CB -0.507 31.344 31.823 0.046 0.000 0.645 222 V HN 0.516 nan 8.190 nan 0.000 0.447 223 L N 0.545 121.808 121.223 0.066 0.000 2.012 223 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 223 L C 2.740 179.630 176.870 0.033 0.000 1.073 223 L CA 1.867 56.730 54.840 0.039 0.000 0.748 223 L CB -1.377 40.693 42.059 0.019 0.000 0.891 223 L HN 0.496 nan 8.230 nan 0.000 0.431 224 G N -0.853 107.954 108.800 0.012 0.000 2.529 224 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 224 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 224 G C 1.173 176.027 174.900 -0.076 0.000 1.177 224 G CA 1.257 46.325 45.100 -0.054 0.000 0.773 224 G HN 0.420 nan 8.290 nan 0.000 0.573 225 H N 0.657 119.728 119.070 0.003 0.000 2.319 225 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 225 H C 2.901 178.228 175.328 -0.001 0.000 1.092 225 H CA 1.696 57.745 56.048 0.002 0.000 1.302 225 H CB -0.138 29.625 29.762 0.001 0.000 1.373 225 H HN 0.427 nan 8.280 nan 0.000 0.497 226 A N 0.697 123.589 122.820 0.120 0.000 1.902 226 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 226 A C 2.253 179.858 177.584 0.035 0.000 1.181 226 A CA 1.647 53.722 52.037 0.062 0.000 0.623 226 A CB -0.256 18.768 19.000 0.039 0.000 0.818 226 A HN 0.302 nan 8.150 nan 0.000 0.443 227 E N -0.069 120.144 120.200 0.021 0.000 2.023 227 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 227 E C 1.988 178.589 176.600 0.001 0.000 1.003 227 E CA 1.343 57.746 56.400 0.005 0.000 0.809 227 E CB -0.634 29.062 29.700 -0.007 0.000 0.755 227 E HN 0.403 nan 8.360 nan 0.000 0.449 228 L N 1.148 122.365 121.223 -0.010 0.000 2.021 228 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 228 L C 2.194 179.069 176.870 0.009 0.000 1.074 228 L CA 2.632 57.462 54.840 -0.016 0.000 0.760 228 L CB -1.506 40.519 42.059 -0.057 0.000 0.889 228 L HN 0.114 nan 8.230 nan 0.000 0.433 229 A N -0.604 122.235 122.820 0.032 0.000 2.032 229 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 229 A C 2.415 180.009 177.584 0.017 0.000 1.165 229 A CA 1.794 53.850 52.037 0.032 0.000 0.645 229 A CB -0.544 18.480 19.000 0.041 0.000 0.807 229 A HN 0.578 nan 8.150 nan 0.000 0.453 230 R N -0.784 119.723 120.500 0.012 0.000 2.073 230 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 230 R C 1.775 178.076 176.300 0.002 0.000 1.120 230 R CA 1.371 57.475 56.100 0.006 0.000 0.967 230 R CB -0.176 30.127 30.300 0.005 0.000 0.862 230 R HN 0.464 nan 8.270 nan 0.000 0.436 231 R N 0.638 121.137 120.500 -0.001 0.000 2.320 231 R HA 0.174 4.514 4.340 -0.000 0.000 0.211 231 R C 0.498 176.794 176.300 -0.006 0.000 0.931 231 R CA 0.245 56.342 56.100 -0.005 0.000 1.071 231 R CB -0.151 30.145 30.300 -0.007 0.000 1.025 231 R HN 0.304 nan 8.270 nan 0.000 0.495 232 I N -5.071 115.497 120.570 -0.004 0.000 3.191 232 I HA 0.236 4.406 4.170 -0.000 0.000 0.313 232 I C 0.031 176.148 176.117 -0.001 0.000 1.193 232 I CA -1.063 60.235 61.300 -0.005 0.000 0.968 232 I CB 2.222 40.216 38.000 -0.009 0.000 1.262 232 I HN -0.261 nan 8.210 nan 0.000 0.456 233 Q N 0.250 120.049 119.800 -0.002 0.000 2.396 233 Q HA 0.196 4.536 4.340 -0.000 0.000 0.220 233 Q C -0.130 175.874 176.000 0.006 0.000 0.900 233 Q CA 0.404 56.206 55.803 -0.001 0.000 0.925 233 Q CB 0.762 29.494 28.738 -0.009 0.000 1.065 233 Q HN 0.774 nan 8.270 nan 0.000 0.535 234 T N 3.914 118.474 114.554 0.010 0.000 2.779 234 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 234 T C -2.527 172.187 174.700 0.023 0.000 0.938 234 T CA -1.164 60.946 62.100 0.017 0.000 1.119 234 T CB 0.784 69.663 68.868 0.020 0.000 0.891 234 T HN -0.014 nan 8.240 nan 0.000 0.526 235 P HA 0.047 nan 4.420 nan 0.000 0.261 235 P C -0.264 177.065 177.300 0.048 0.000 1.183 235 P CA -0.368 62.752 63.100 0.033 0.000 0.761 235 P CB 0.148 31.867 31.700 0.031 0.000 0.785 236 I N 3.886 124.488 120.570 0.052 0.000 2.496 236 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 236 I C 0.863 177.017 176.117 0.061 0.000 1.080 236 I CA -0.965 60.375 61.300 0.067 0.000 1.404 236 I CB -0.481 37.568 38.000 0.082 0.000 1.403 236 I HN 0.378 nan 8.210 nan 0.000 0.539 237 C N 7.783 127.131 119.300 0.080 0.000 2.455 237 C HA 0.738 5.198 4.460 -0.000 0.000 0.320 237 C C -0.390 174.620 174.990 0.033 0.000 1.226 237 C CA -0.663 58.420 59.018 0.107 0.000 1.569 237 C CB 0.284 28.178 27.740 0.256 0.000 2.200 237 C HN 0.692 nan 8.230 nan 0.000 0.491 238 L N 5.023 126.223 121.223 -0.039 0.000 2.334 238 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 238 L C 0.282 177.100 176.870 -0.086 0.000 1.013 238 L CA -0.178 54.590 54.840 -0.120 0.000 0.816 238 L CB 1.753 43.681 42.059 -0.218 0.000 1.278 238 L HN 0.785 nan 8.230 nan 0.000 0.431 239 D N 0.371 120.731 120.400 -0.067 0.000 3.054 239 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 239 D C 1.385 177.662 176.300 -0.039 0.000 1.527 239 D CA 0.330 54.310 54.000 -0.034 0.000 1.427 239 D CB 0.310 41.153 40.800 0.071 0.000 1.059 239 D HN 0.519 nan 8.370 nan 0.000 0.243 240 E N 0.465 120.616 120.200 -0.081 0.000 2.086 240 E HA -0.122 4.228 4.350 -0.000 0.000 0.200 240 E C 2.137 178.659 176.600 -0.131 0.000 1.012 240 E CA 1.868 58.147 56.400 -0.202 0.000 0.812 240 E CB -0.182 29.326 29.700 -0.320 0.000 0.743 240 E HN 0.128 nan 8.360 nan 0.000 0.453 241 S N -0.032 115.598 115.700 -0.117 0.000 2.423 241 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 241 S C 0.711 175.259 174.600 -0.086 0.000 1.014 241 S CA 0.404 58.544 58.200 -0.101 0.000 0.965 241 S CB 0.002 63.122 63.200 -0.133 0.000 0.785 241 S HN 0.147 nan 8.310 nan 0.000 0.495 242 I N 3.490 124.007 120.570 -0.088 0.000 2.352 242 I HA 0.040 4.210 4.170 -0.000 0.000 0.303 242 I C 1.219 177.305 176.117 -0.052 0.000 1.194 242 I CA -0.179 61.076 61.300 -0.076 0.000 1.518 242 I CB -0.661 37.284 38.000 -0.090 0.000 1.489 242 I HN 0.101 nan 8.210 nan 0.000 0.702 243 V N 2.440 122.327 119.914 -0.045 0.000 3.649 243 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 243 V C 0.694 176.772 176.094 -0.027 0.000 1.281 243 V CA 0.576 62.858 62.300 -0.030 0.000 1.143 243 V CB -0.651 31.155 31.823 -0.029 0.000 0.892 243 V HN 0.699 nan 8.190 nan 0.000 0.441 244 S N -2.161 113.520 115.700 -0.032 0.000 2.643 244 S HA 0.747 5.217 4.470 -0.000 0.000 0.266 244 S C 0.571 175.154 174.600 -0.028 0.000 1.130 244 S CA -0.051 58.134 58.200 -0.024 0.000 0.817 244 S CB 0.929 64.118 63.200 -0.018 0.000 1.107 244 S HN 0.969 nan 8.310 nan 0.000 0.471 245 A N 1.129 123.939 122.820 -0.017 0.000 1.898 245 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 245 A C 2.122 179.692 177.584 -0.022 0.000 1.181 245 A CA 1.721 53.750 52.037 -0.014 0.000 0.620 245 A CB -0.927 18.076 19.000 0.005 0.000 0.819 245 A HN 0.860 nan 8.150 nan 0.000 0.442 246 R N -0.241 120.248 120.500 -0.018 0.000 2.091 246 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 246 R C 2.276 178.553 176.300 -0.038 0.000 1.136 246 R CA 1.557 57.643 56.100 -0.022 0.000 0.959 246 R CB -0.461 29.830 30.300 -0.015 0.000 0.856 246 R HN 0.418 nan 8.270 nan 0.000 0.437 247 A N 0.800 123.596 122.820 -0.040 0.000 1.908 247 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 247 A C 2.388 179.931 177.584 -0.069 0.000 1.181 247 A CA 1.916 53.924 52.037 -0.050 0.000 0.627 247 A CB -0.888 18.083 19.000 -0.048 0.000 0.818 247 A HN 0.581 nan 8.150 nan 0.000 0.445 248 A N -0.232 122.543 122.820 -0.074 0.000 1.877 248 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 248 A C 2.549 180.049 177.584 -0.140 0.000 1.186 248 A CA 2.223 54.200 52.037 -0.100 0.000 0.620 248 A CB -1.145 17.802 19.000 -0.089 0.000 0.822 248 A HN 1.136 nan 8.150 nan 0.000 0.443 249 A N 0.164 122.905 122.820 -0.131 0.000 1.883 249 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 249 A C 1.793 179.273 177.584 -0.174 0.000 1.186 249 A CA 2.091 54.013 52.037 -0.193 0.000 0.624 249 A CB -0.709 18.241 19.000 -0.083 0.000 0.822 249 A HN 0.482 nan 8.150 nan 0.000 0.444 250 D N -0.040 120.299 120.400 -0.102 0.000 2.097 250 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 250 D C 2.266 178.518 176.300 -0.080 0.000 0.989 250 D CA 1.672 55.627 54.000 -0.074 0.000 0.827 250 D CB -0.566 40.205 40.800 -0.049 0.000 0.966 250 D HN 0.426 nan 8.370 nan 0.000 0.456 251 A N 0.579 123.346 122.820 -0.088 0.000 1.933 251 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 251 A C 2.395 179.924 177.584 -0.092 0.000 1.175 251 A CA 0.873 52.862 52.037 -0.080 0.000 0.628 251 A CB -0.689 18.255 19.000 -0.093 0.000 0.814 251 A HN 0.188 nan 8.150 nan 0.000 0.444 252 I N -0.432 120.053 120.570 -0.142 0.000 2.142 252 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 252 I C 2.321 178.361 176.117 -0.129 0.000 1.078 252 I CA 1.560 62.759 61.300 -0.168 0.000 1.343 252 I CB -0.254 37.548 38.000 -0.331 0.000 1.046 252 I HN 0.268 nan 8.210 nan 0.000 0.405 253 K N 0.523 120.836 120.400 -0.146 0.000 2.281 253 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 253 K C 1.620 178.198 176.600 -0.037 0.000 1.046 253 K CA 1.117 57.361 56.287 -0.072 0.000 0.938 253 K CB -0.116 32.350 32.500 -0.056 0.000 0.737 253 K HN 0.374 nan 8.250 nan 0.000 0.458 254 L N -0.290 120.909 121.223 -0.039 0.000 2.628 254 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 254 L C 0.867 177.732 176.870 -0.009 0.000 1.137 254 L CA -0.067 54.763 54.840 -0.018 0.000 0.909 254 L CB 0.298 42.349 42.059 -0.013 0.000 1.137 254 L HN 0.282 nan 8.230 nan 0.000 0.470 255 G N 0.629 109.419 108.800 -0.016 0.000 2.249 255 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.273 255 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.273 255 G C 0.816 175.719 174.900 0.006 0.000 1.036 255 G CA 0.469 45.566 45.100 -0.005 0.000 0.824 255 G HN 0.486 nan 8.290 nan 0.000 0.504 256 A N -1.510 121.310 122.820 0.000 0.000 2.275 256 A HA 0.681 5.001 4.320 -0.000 0.000 0.212 256 A C 0.904 178.487 177.584 -0.001 0.000 1.201 256 A CA 1.170 53.222 52.037 0.025 0.000 0.843 256 A CB 0.650 19.665 19.000 0.025 0.000 0.873 256 A HN 1.703 nan 8.150 nan 0.000 0.492 257 V N -1.310 118.591 119.914 -0.022 0.000 3.000 257 V HA 0.363 4.483 4.120 -0.000 0.000 0.300 257 V C -0.461 175.624 176.094 -0.015 0.000 1.251 257 V CA -0.372 61.910 62.300 -0.030 0.000 0.972 257 V CB 2.061 33.842 31.823 -0.070 0.000 1.065 257 V HN 0.431 nan 8.190 nan 0.000 0.431 258 Q N 3.848 123.652 119.800 0.007 0.000 2.369 258 Q HA 0.546 4.886 4.340 -0.000 0.000 0.254 258 Q C -0.441 175.575 176.000 0.027 0.000 0.858 258 Q CA 0.443 56.255 55.803 0.016 0.000 0.961 258 Q CB 1.445 30.198 28.738 0.025 0.000 1.119 258 Q HN 0.713 nan 8.270 nan 0.000 0.538 259 I N 0.284 120.884 120.570 0.049 0.000 2.656 259 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 259 I C -1.259 174.906 176.117 0.080 0.000 1.144 259 I CA -0.999 60.358 61.300 0.095 0.000 1.038 259 I CB 2.758 40.866 38.000 0.180 0.000 1.244 259 I HN -0.284 nan 8.210 nan 0.000 0.420 260 V N 4.718 124.645 119.914 0.022 0.000 2.495 260 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 260 V C -0.279 175.637 176.094 -0.297 0.000 1.031 260 V CA -0.738 61.506 62.300 -0.093 0.000 0.871 260 V CB 2.053 33.803 31.823 -0.123 0.000 0.988 260 V HN 0.713 nan 8.190 nan 0.000 0.432 261 N N 5.484 123.921 118.700 -0.438 0.000 2.408 261 N HA 0.326 5.066 4.740 -0.000 0.000 0.257 261 N C -0.787 174.428 175.510 -0.492 0.000 1.064 261 N CA -0.179 52.323 53.050 -0.913 0.000 0.952 261 N CB 0.845 38.817 38.487 -0.858 0.000 1.093 261 N HN 0.608 nan 8.380 nan 0.000 0.490 262 I N 2.962 123.285 120.570 -0.412 0.000 2.315 262 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 262 I C 0.461 176.501 176.117 -0.128 0.000 1.006 262 I CA -0.437 60.763 61.300 -0.166 0.000 1.265 262 I CB 0.875 38.871 38.000 -0.005 0.000 1.387 262 I HN 0.241 nan 8.210 nan 0.000 0.475 263 K N 8.082 128.413 120.400 -0.114 0.000 2.449 263 K HA 0.326 4.646 4.320 -0.000 0.000 0.257 263 K C -1.881 174.631 176.600 -0.147 0.000 0.989 263 K CA -1.612 54.609 56.287 -0.110 0.000 0.916 263 K CB 1.975 34.427 32.500 -0.080 0.000 1.136 263 K HN 0.186 nan 8.250 nan 0.000 0.439 264 P HA -0.209 nan 4.420 nan 0.000 0.215 264 P C 1.183 178.298 177.300 -0.308 0.000 1.157 264 P CA 1.256 64.081 63.100 -0.458 0.000 0.874 264 P CB 0.285 31.232 31.700 -1.256 0.000 0.790 265 G N -0.295 108.377 108.800 -0.213 0.000 2.402 265 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 265 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 265 G C 1.759 176.628 174.900 -0.052 0.000 1.162 265 G CA 0.554 45.594 45.100 -0.100 0.000 0.777 265 G HN 0.212 nan 8.290 nan 0.000 0.539 266 R N 0.405 120.882 120.500 -0.040 0.000 2.105 266 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 266 R C 2.442 178.745 176.300 0.004 0.000 1.135 266 R CA 1.870 57.989 56.100 0.031 0.000 0.967 266 R CB -0.243 30.113 30.300 0.094 0.000 0.861 266 R HN 0.436 nan 8.270 nan 0.000 0.442 267 V N -3.519 116.374 119.914 -0.034 0.000 3.647 267 V HA 0.392 4.512 4.120 -0.000 0.000 0.279 267 V C 0.836 176.913 176.094 -0.028 0.000 1.314 267 V CA 0.597 62.876 62.300 -0.034 0.000 1.125 267 V CB 0.344 32.141 31.823 -0.044 0.000 0.907 267 V HN 0.419 nan 8.190 nan 0.000 0.434 268 G N -1.273 107.510 108.800 -0.028 0.000 2.131 268 G HA2 0.340 4.300 3.960 -0.000 0.000 0.201 268 G HA3 0.340 4.300 3.960 -0.000 0.000 0.201 268 G C 0.765 175.661 174.900 -0.008 0.000 1.000 268 G CA -0.124 44.974 45.100 -0.003 0.000 0.680 268 G HN 2.356 nan 8.290 nan 0.000 0.514 269 G N -2.569 106.189 108.800 -0.068 0.000 2.362 269 G HA2 0.315 4.275 3.960 -0.000 0.000 0.656 269 G HA3 0.315 4.275 3.960 -0.000 0.000 0.656 269 G C 0.088 174.904 174.900 -0.140 0.000 1.376 269 G CA 0.201 45.274 45.100 -0.045 0.000 0.971 269 G HN 0.651 nan 8.290 nan 0.000 0.636 270 Y N 0.233 120.567 120.300 0.058 0.000 2.274 270 Y HA -0.001 4.549 4.550 -0.000 0.000 0.290 270 Y C 2.972 178.876 175.900 0.006 0.000 1.145 270 Y CA 1.886 60.011 58.100 0.042 0.000 1.203 270 Y CB -0.138 38.352 38.460 0.049 0.000 0.984 270 Y HN 0.439 nan 8.280 nan 0.000 0.533 271 L N -0.553 120.734 121.223 0.107 0.000 2.005 271 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 271 L C 2.471 179.365 176.870 0.041 0.000 1.072 271 L CA 1.782 56.654 54.840 0.052 0.000 0.744 271 L CB -0.554 41.524 42.059 0.032 0.000 0.895 271 L HN 0.133 nan 8.230 nan 0.000 0.433 272 E N 0.611 120.826 120.200 0.025 0.000 2.110 272 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 272 E C 2.077 178.690 176.600 0.022 0.000 0.988 272 E CA 1.440 57.850 56.400 0.017 0.000 0.804 272 E CB -0.081 29.620 29.700 0.002 0.000 0.745 272 E HN 0.372 nan 8.360 nan 0.000 0.458 273 A N 1.198 124.022 122.820 0.006 0.000 1.908 273 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 273 A C 2.301 179.953 177.584 0.113 0.000 1.181 273 A CA 1.828 53.881 52.037 0.027 0.000 0.627 273 A CB -0.689 18.290 19.000 -0.036 0.000 0.818 273 A HN 0.236 nan 8.150 nan 0.000 0.445 274 R N -0.158 120.410 120.500 0.114 0.000 2.081 274 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 274 R C 2.346 178.741 176.300 0.158 0.000 1.131 274 R CA 1.684 57.864 56.100 0.134 0.000 0.960 274 R CB -0.315 30.033 30.300 0.080 0.000 0.856 274 R HN 0.608 nan 8.270 nan 0.000 0.436 275 R N -0.218 120.341 120.500 0.099 0.000 2.096 275 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 275 R C 2.319 178.665 176.300 0.076 0.000 1.127 275 R CA 1.424 57.574 56.100 0.083 0.000 0.968 275 R CB -0.374 29.956 30.300 0.049 0.000 0.861 275 R HN 0.085 nan 8.270 nan 0.000 0.440 276 V N 1.074 121.026 119.914 0.063 0.000 2.392 276 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 276 V C 2.517 178.624 176.094 0.023 0.000 1.059 276 V CA 2.014 64.329 62.300 0.025 0.000 1.051 276 V CB -0.880 30.943 31.823 0.000 0.000 0.658 276 V HN 0.474 nan 8.190 nan 0.000 0.455 277 H N 0.514 119.565 119.070 -0.031 0.000 2.321 277 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 277 H C 2.018 177.323 175.328 -0.038 0.000 1.087 277 H CA 2.180 58.181 56.048 -0.079 0.000 1.319 277 H CB -0.116 29.655 29.762 0.016 0.000 1.379 277 H HN 0.396 nan 8.280 nan 0.000 0.501 278 D N 0.411 120.855 120.400 0.073 0.000 2.117 278 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 278 D C 2.589 178.873 176.300 -0.026 0.000 0.982 278 D CA 0.884 54.894 54.000 0.016 0.000 0.828 278 D CB -0.275 40.594 40.800 0.115 0.000 0.967 278 D HN 0.230 nan 8.370 nan 0.000 0.464 279 V N 0.689 120.611 119.914 0.013 0.000 2.261 279 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 279 V C 2.720 178.869 176.094 0.091 0.000 1.047 279 V CA 1.403 63.743 62.300 0.066 0.000 1.015 279 V CB -0.503 31.350 31.823 0.051 0.000 0.642 279 V HN 0.291 nan 8.190 nan 0.000 0.446 280 C N 0.102 119.387 119.300 -0.025 0.000 2.413 280 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 280 C C 3.097 178.051 174.990 -0.059 0.000 1.236 280 C CA 0.818 59.805 59.018 -0.051 0.000 1.735 280 C CB -1.430 26.230 27.740 -0.135 0.000 2.031 280 C HN 0.651 nan 8.230 nan 0.000 0.474 281 A N 0.561 123.274 122.820 -0.178 0.000 1.908 281 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 281 A C 2.332 179.863 177.584 -0.088 0.000 1.181 281 A CA 2.229 54.154 52.037 -0.186 0.000 0.627 281 A CB -0.945 17.862 19.000 -0.322 0.000 0.818 281 A HN 0.637 nan 8.150 nan 0.000 0.445 282 A N -1.947 120.831 122.820 -0.069 0.000 2.121 282 A HA -0.121 4.198 4.320 -0.000 0.000 0.218 282 A C 1.681 179.146 177.584 -0.198 0.000 1.154 282 A CA 1.252 53.216 52.037 -0.121 0.000 0.679 282 A CB -0.666 18.245 19.000 -0.148 0.000 0.795 282 A HN 0.704 nan 8.150 nan 0.000 0.458 283 H N -1.492 117.545 119.070 -0.057 0.000 2.542 283 H HA 0.260 4.816 4.556 -0.000 0.000 0.283 283 H C 1.448 176.750 175.328 -0.042 0.000 1.059 283 H CA 0.370 56.392 56.048 -0.043 0.000 1.162 283 H CB 0.211 29.948 29.762 -0.042 0.000 1.539 283 H HN 0.589 nan 8.280 nan 0.000 0.543 284 G N 1.880 110.701 108.800 0.035 0.000 2.198 284 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 284 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 284 G C 0.044 174.951 174.900 0.011 0.000 1.025 284 G CA -0.036 45.070 45.100 0.010 0.000 0.769 284 G HN 0.215 nan 8.290 nan 0.000 0.507 285 I N 1.243 121.816 120.570 0.004 0.000 2.304 285 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 285 I C -1.913 174.179 176.117 -0.042 0.000 1.018 285 I CA -3.107 58.185 61.300 -0.013 0.000 1.260 285 I CB 0.983 38.968 38.000 -0.025 0.000 1.390 285 I HN -0.129 nan 8.210 nan 0.000 0.475 286 P HA 0.210 nan 4.420 nan 0.000 0.272 286 P C -0.487 176.805 177.300 -0.014 0.000 1.223 286 P CA -0.127 62.967 63.100 -0.011 0.000 0.784 286 P CB 0.930 32.655 31.700 0.043 0.000 0.923 287 V N -0.245 119.616 119.914 -0.088 0.000 2.960 287 V HA 0.896 5.016 4.120 -0.000 0.000 0.315 287 V C -1.353 174.759 176.094 0.031 0.000 1.087 287 V CA -0.835 61.364 62.300 -0.169 0.000 0.982 287 V CB 2.427 33.965 31.823 -0.474 0.000 1.039 287 V HN 0.765 nan 8.190 nan 0.000 0.437 288 W N 0.934 122.204 121.300 -0.051 0.000 3.217 288 W HA 0.661 5.321 4.660 -0.000 0.000 0.323 288 W C -1.391 175.317 176.519 0.315 0.000 1.216 288 W CA -1.441 56.026 57.345 0.204 0.000 1.194 288 W CB 1.039 30.582 29.460 0.138 0.000 1.397 288 W HN 0.887 nan 8.180 nan 0.000 0.537 289 C N 3.124 122.755 119.300 0.551 0.000 2.394 289 C HA 0.685 5.145 4.460 -0.000 0.000 0.362 289 C C 1.170 176.220 174.990 0.101 0.000 1.268 289 C CA 0.599 59.779 59.018 0.270 0.000 1.828 289 C CB -0.728 27.124 27.740 0.188 0.000 2.442 289 C HN 0.806 nan 8.230 nan 0.000 0.549 290 G N 4.117 112.825 108.800 -0.153 0.000 2.476 290 G HA2 0.572 4.532 3.960 -0.000 0.000 0.269 290 G HA3 0.572 4.532 3.960 -0.000 0.000 0.269 290 G C -0.005 174.888 174.900 -0.012 0.000 1.195 290 G CA 0.015 45.022 45.100 -0.156 0.000 0.843 290 G HN 1.196 nan 8.290 nan 0.000 0.545 291 G N 0.198 109.018 108.800 0.033 0.000 2.482 291 G HA2 0.488 4.448 3.960 -0.000 0.000 0.317 291 G HA3 0.488 4.448 3.960 -0.000 0.000 0.317 291 G C 0.042 174.899 174.900 -0.072 0.000 1.241 291 G CA -0.670 44.427 45.100 -0.005 0.000 0.967 291 G HN 0.402 nan 8.290 nan 0.000 0.482 292 M N 2.326 121.854 119.600 -0.121 0.000 2.869 292 M HA 0.294 4.774 4.480 -0.000 0.000 0.353 292 M C 0.609 176.766 176.300 -0.239 0.000 1.224 292 M CA -0.450 54.745 55.300 -0.175 0.000 0.917 292 M CB -0.602 31.900 32.600 -0.163 0.000 1.322 292 M HN 0.610 nan 8.290 nan 0.000 0.516 293 I N 1.251 121.583 120.570 -0.398 0.000 6.945 293 I HA -0.346 3.824 4.170 -0.000 0.000 0.126 293 I C -0.105 175.845 176.117 -0.278 0.000 1.748 293 I CA 0.629 61.513 61.300 -0.694 0.000 2.254 293 I CB -1.298 36.178 38.000 -0.872 0.000 3.408 293 I HN 0.394 nan 8.210 nan 0.000 0.230 294 E N 0.795 120.933 120.200 -0.104 0.000 2.330 294 E HA 0.543 4.893 4.350 -0.000 0.000 0.256 294 E C 0.871 177.581 176.600 0.182 0.000 1.146 294 E CA -0.129 56.296 56.400 0.041 0.000 0.945 294 E CB 0.601 30.312 29.700 0.019 0.000 1.182 294 E HN 0.433 nan 8.360 nan 0.000 0.480 295 T N -2.740 111.907 114.554 0.155 0.000 2.753 295 T HA 0.225 4.575 4.350 -0.000 0.000 0.309 295 T C 1.340 176.111 174.700 0.119 0.000 1.043 295 T CA -0.224 61.971 62.100 0.159 0.000 0.964 295 T CB 0.551 69.433 68.868 0.023 0.000 1.206 295 T HN 0.489 nan 8.240 nan 0.000 0.528 296 G N -0.523 108.354 108.800 0.127 0.000 2.509 296 G HA2 0.014 3.974 3.960 -0.000 0.000 0.218 296 G HA3 0.014 3.974 3.960 -0.000 0.000 0.218 296 G C 1.422 176.389 174.900 0.111 0.000 1.124 296 G CA 0.415 45.638 45.100 0.205 0.000 0.776 296 G HN 0.647 nan 8.290 nan 0.000 0.547 297 L N 0.393 121.614 121.223 -0.003 0.000 2.023 297 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 297 L C 3.105 179.944 176.870 -0.051 0.000 1.073 297 L CA 1.237 56.042 54.840 -0.058 0.000 0.745 297 L CB -0.693 41.316 42.059 -0.082 0.000 0.900 297 L HN 0.284 nan 8.230 nan 0.000 0.435 298 G N -0.497 108.303 108.800 -0.000 0.000 2.430 298 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 298 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 298 G C 1.735 176.623 174.900 -0.018 0.000 1.146 298 G CA 0.378 45.503 45.100 0.041 0.000 0.793 298 G HN 0.205 nan 8.290 nan 0.000 0.537 299 R N 0.537 120.988 120.500 -0.081 0.000 2.073 299 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 299 R C 2.807 178.855 176.300 -0.419 0.000 1.134 299 R CA 1.609 57.558 56.100 -0.252 0.000 0.952 299 R CB -0.389 29.743 30.300 -0.281 0.000 0.850 299 R HN 0.245 nan 8.270 nan 0.000 0.433 300 A N 0.629 123.285 122.820 -0.273 0.000 1.877 300 A HA -0.114 4.205 4.320 -0.000 0.000 0.216 300 A C 2.375 179.839 177.584 -0.200 0.000 1.186 300 A CA 1.763 53.718 52.037 -0.136 0.000 0.620 300 A CB -0.904 18.144 19.000 0.079 0.000 0.822 300 A HN 0.557 nan 8.150 nan 0.000 0.443 301 A N 0.161 122.810 122.820 -0.285 0.000 1.902 301 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 301 A C 1.902 179.423 177.584 -0.106 0.000 1.181 301 A CA 1.808 53.621 52.037 -0.373 0.000 0.623 301 A CB -0.641 17.898 19.000 -0.768 0.000 0.818 301 A HN 0.539 nan 8.150 nan 0.000 0.443 302 N N 0.234 118.935 118.700 0.003 0.000 2.120 302 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 302 N C 1.637 177.099 175.510 -0.081 0.000 1.024 302 N CA 1.545 54.631 53.050 0.060 0.000 0.852 302 N CB -0.660 37.837 38.487 0.017 0.000 1.003 302 N HN 0.250 nan 8.380 nan 0.000 0.424 303 V N 1.367 121.189 119.914 -0.154 0.000 2.343 303 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 303 V C 2.348 178.377 176.094 -0.108 0.000 1.051 303 V CA 1.776 63.983 62.300 -0.155 0.000 1.036 303 V CB -0.946 30.758 31.823 -0.199 0.000 0.654 303 V HN 0.314 nan 8.190 nan 0.000 0.451 304 A N -0.152 122.630 122.820 -0.064 0.000 1.858 304 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 304 A C 2.172 179.701 177.584 -0.092 0.000 1.190 304 A CA 2.129 54.153 52.037 -0.022 0.000 0.617 304 A CB -0.676 18.366 19.000 0.071 0.000 0.827 304 A HN 0.441 nan 8.150 nan 0.000 0.443 305 L N 0.019 121.189 121.223 -0.090 0.000 1.990 305 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 305 L C 2.612 179.044 176.870 -0.729 0.000 1.072 305 L CA 2.466 57.188 54.840 -0.197 0.000 0.755 305 L CB -0.728 41.353 42.059 0.037 0.000 0.889 305 L HN 0.350 nan 8.230 nan 0.000 0.432 306 A N -1.283 121.098 122.820 -0.732 0.000 2.186 306 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 306 A C 2.234 179.470 177.584 -0.580 0.000 1.159 306 A CA 1.499 52.931 52.037 -1.008 0.000 0.680 306 A CB -0.987 17.777 19.000 -0.393 0.000 0.787 306 A HN 0.686 nan 8.150 nan 0.000 0.467 307 S N -1.356 114.150 115.700 -0.323 0.000 2.605 307 S HA 0.347 4.817 4.470 -0.000 0.000 0.217 307 S C 0.257 174.849 174.600 -0.012 0.000 0.958 307 S CA -0.449 57.697 58.200 -0.089 0.000 0.919 307 S CB -0.476 62.706 63.200 -0.031 0.000 0.780 307 S HN 0.147 nan 8.310 nan 0.000 0.507 308 L N 2.506 123.697 121.223 -0.053 0.000 2.452 308 L HA 0.366 4.705 4.340 -0.000 0.000 0.267 308 L C -1.197 175.907 176.870 0.389 0.000 1.188 308 L CA -1.762 53.141 54.840 0.105 0.000 0.821 308 L CB 0.123 42.106 42.059 -0.126 0.000 1.102 308 L HN -0.021 nan 8.230 nan 0.000 0.470 309 P HA -0.231 nan 4.420 nan 0.000 0.217 309 P C 0.951 178.471 177.300 0.366 0.000 1.158 309 P CA 1.507 64.805 63.100 0.330 0.000 0.887 309 P CB 0.170 32.028 31.700 0.263 0.000 0.792 310 N N -1.747 117.282 118.700 0.547 0.000 2.521 310 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 310 N C -0.177 175.362 175.510 0.047 0.000 1.146 310 N CA -0.026 53.083 53.050 0.098 0.000 0.893 310 N CB -0.786 37.428 38.487 -0.455 0.000 0.975 310 N HN -0.028 nan 8.380 nan 0.000 0.451 311 F N 0.512 120.622 119.950 0.267 0.000 2.652 311 F HA 0.116 4.642 4.527 -0.000 0.000 0.352 311 F C 1.572 177.472 175.800 0.166 0.000 1.259 311 F CA -0.074 58.055 58.000 0.216 0.000 1.249 311 F CB -0.206 38.905 39.000 0.185 0.000 1.628 311 F HN 0.027 nan 8.300 nan 0.000 0.654 312 T N -1.004 113.679 114.554 0.214 0.000 3.129 312 T HA 0.287 4.636 4.350 -0.000 0.000 0.251 312 T C 0.385 175.168 174.700 0.140 0.000 1.117 312 T CA 0.213 62.408 62.100 0.160 0.000 1.034 312 T CB -0.131 68.797 68.868 0.100 0.000 0.968 312 T HN 0.223 nan 8.240 nan 0.000 0.526 313 L N 1.622 122.958 121.223 0.189 0.000 2.381 313 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 313 L C -2.600 174.354 176.870 0.141 0.000 0.997 313 L CA -2.943 51.957 54.840 0.100 0.000 0.818 313 L CB 2.322 44.380 42.059 -0.003 0.000 1.310 313 L HN -0.126 nan 8.230 nan 0.000 0.416 314 P HA 0.078 nan 4.420 nan 0.000 0.264 314 P C -0.106 177.244 177.300 0.084 0.000 1.193 314 P CA -0.006 63.110 63.100 0.027 0.000 0.763 314 P CB 0.647 32.319 31.700 -0.046 0.000 0.810 315 G N 1.531 110.457 108.800 0.210 0.000 2.535 315 G HA2 0.175 4.135 3.960 -0.000 0.000 0.303 315 G HA3 0.175 4.135 3.960 -0.000 0.000 0.303 315 G C -0.271 174.775 174.900 0.243 0.000 1.237 315 G CA -0.482 44.853 45.100 0.393 0.000 0.986 315 G HN 0.317 nan 8.290 nan 0.000 0.494 316 D N 0.598 121.200 120.400 0.337 0.000 3.008 316 D HA 0.122 4.762 4.640 -0.000 0.000 0.242 316 D C 1.131 177.490 176.300 0.098 0.000 1.222 316 D CA 0.204 54.322 54.000 0.197 0.000 0.883 316 D CB -0.200 40.754 40.800 0.256 0.000 1.110 316 D HN 0.325 nan 8.370 nan 0.000 0.455 317 T N -2.111 112.485 114.554 0.071 0.000 3.273 317 T HA 0.269 4.619 4.350 -0.000 0.000 0.242 317 T C 0.651 175.370 174.700 0.031 0.000 1.228 317 T CA -0.709 61.397 62.100 0.011 0.000 1.173 317 T CB -0.056 68.798 68.868 -0.024 0.000 1.134 317 T HN -0.221 nan 8.240 nan 0.000 0.635 318 S N 2.043 117.760 115.700 0.029 0.000 2.579 318 S HA 0.561 5.031 4.470 -0.000 0.000 0.275 318 S C 1.079 175.737 174.600 0.097 0.000 1.345 318 S CA -0.731 57.510 58.200 0.068 0.000 1.031 318 S CB 0.434 63.471 63.200 -0.271 0.000 0.892 318 S HN 0.916 nan 8.310 nan 0.000 0.529 319 A N 2.134 125.084 122.820 0.217 0.000 2.492 319 A HA 0.189 4.509 4.320 -0.000 0.000 0.236 319 A C 1.596 179.252 177.584 0.120 0.000 1.078 319 A CA -0.160 51.976 52.037 0.165 0.000 0.773 319 A CB -0.258 18.831 19.000 0.149 0.000 1.023 319 A HN 0.785 nan 8.150 nan 0.000 0.504 320 S N 0.455 116.267 115.700 0.187 0.000 2.372 320 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 320 S C 1.536 176.214 174.600 0.129 0.000 1.044 320 S CA 2.095 60.411 58.200 0.194 0.000 1.050 320 S CB -0.544 62.800 63.200 0.239 0.000 0.901 320 S HN 0.981 nan 8.310 nan 0.000 0.447 321 D N 0.790 121.251 120.400 0.103 0.000 2.378 321 D HA -0.113 4.527 4.640 -0.000 0.000 0.222 321 D C 1.632 177.931 176.300 -0.003 0.000 0.980 321 D CA 0.387 54.431 54.000 0.073 0.000 0.907 321 D CB -0.321 40.523 40.800 0.072 0.000 0.899 321 D HN 0.173 nan 8.370 nan 0.000 0.527 322 R N -0.375 120.059 120.500 -0.110 0.000 2.092 322 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 322 R C 0.963 176.921 176.300 -0.571 0.000 1.119 322 R CA 1.025 56.912 56.100 -0.355 0.000 0.970 322 R CB -0.256 29.664 30.300 -0.634 0.000 0.864 322 R HN 0.370 nan 8.270 nan 0.000 0.440 323 F N -2.366 117.453 119.950 -0.218 0.000 2.619 323 F HA 0.221 4.748 4.527 -0.000 0.000 0.281 323 F C 0.270 175.894 175.800 -0.292 0.000 1.065 323 F CA -0.417 57.339 58.000 -0.407 0.000 1.304 323 F CB 0.370 38.825 39.000 -0.909 0.000 1.059 323 F HN -0.193 nan 8.300 nan 0.000 0.648 324 Y N 1.485 121.910 120.300 0.207 0.000 2.331 324 Y HA 0.228 4.778 4.550 -0.000 0.000 0.338 324 Y C 1.255 177.204 175.900 0.083 0.000 0.992 324 Y CA -0.978 57.199 58.100 0.127 0.000 1.121 324 Y CB 1.584 40.108 38.460 0.106 0.000 1.184 324 Y HN -0.157 nan 8.280 nan 0.000 0.469 325 K N 1.377 121.937 120.400 0.267 0.000 2.026 325 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 325 K C -0.222 176.448 176.600 0.115 0.000 1.048 325 K CA 1.320 57.695 56.287 0.147 0.000 0.929 325 K CB 0.080 32.647 32.500 0.111 0.000 0.713 325 K HN 0.592 nan 8.250 nan 0.000 0.439 326 T N 1.840 116.456 114.554 0.104 0.000 2.930 326 T HA 0.131 4.481 4.350 -0.000 0.000 0.313 326 T C -1.221 173.497 174.700 0.029 0.000 1.019 326 T CA -0.781 61.349 62.100 0.051 0.000 1.004 326 T CB 1.499 70.374 68.868 0.011 0.000 0.987 326 T HN 0.119 nan 8.240 nan 0.000 0.456 327 D N 1.805 122.242 120.400 0.061 0.000 2.358 327 D HA 0.178 4.818 4.640 -0.000 0.000 0.244 327 D C 1.362 177.642 176.300 -0.034 0.000 1.163 327 D CA -0.648 53.378 54.000 0.044 0.000 0.945 327 D CB 0.895 41.763 40.800 0.112 0.000 1.152 327 D HN 0.603 nan 8.370 nan 0.000 0.451 328 I N -1.377 119.149 120.570 -0.072 0.000 3.810 328 I HA 0.171 4.341 4.170 -0.000 0.000 0.322 328 I C 0.315 176.354 176.117 -0.130 0.000 1.288 328 I CA -0.120 61.110 61.300 -0.116 0.000 1.143 328 I CB -0.147 37.753 38.000 -0.166 0.000 1.012 328 I HN 0.152 nan 8.210 nan 0.000 0.423 329 T N -2.565 111.936 114.554 -0.089 0.000 2.787 329 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 329 T C -0.476 174.172 174.700 -0.085 0.000 1.221 329 T CA -0.708 61.332 62.100 -0.100 0.000 1.006 329 T CB 2.013 70.829 68.868 -0.087 0.000 1.328 329 T HN 0.135 nan 8.240 nan 0.000 0.509 330 E N 1.948 122.075 120.200 -0.122 0.000 2.481 330 E HA 0.323 4.673 4.350 -0.000 0.000 0.263 330 E C -2.201 174.290 176.600 -0.182 0.000 0.992 330 E CA -0.798 55.511 56.400 -0.151 0.000 0.938 330 E CB 0.238 29.818 29.700 -0.199 0.000 0.933 330 E HN 0.439 nan 8.360 nan 0.000 0.453 331 P HA 0.176 nan 4.420 nan 0.000 0.279 331 P C -0.859 176.303 177.300 -0.230 0.000 1.282 331 P CA -0.156 62.908 63.100 -0.060 0.000 0.788 331 P CB 0.381 32.095 31.700 0.023 0.000 1.139 332 F N -0.761 119.199 119.950 0.017 0.000 2.436 332 F HA 0.366 4.893 4.527 -0.000 0.000 0.340 332 F C 0.058 175.866 175.800 0.012 0.000 1.113 332 F CA -0.392 57.616 58.000 0.013 0.000 1.022 332 F CB 1.381 40.394 39.000 0.021 0.000 1.128 332 F HN -0.145 nan 8.300 nan 0.000 0.466 333 V N 5.488 125.479 119.914 0.127 0.000 2.444 333 V HA 0.267 4.387 4.120 -0.000 0.000 0.294 333 V C -0.197 175.929 176.094 0.054 0.000 1.022 333 V CA -0.911 61.430 62.300 0.068 0.000 0.850 333 V CB 1.580 33.410 31.823 0.012 0.000 0.992 333 V HN 0.492 nan 8.190 nan 0.000 0.426 334 L N 3.820 125.045 121.223 0.005 0.000 2.492 334 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 334 L C 0.570 177.418 176.870 -0.036 0.000 1.240 334 L CA 1.204 56.006 54.840 -0.062 0.000 0.831 334 L CB 1.148 43.054 42.059 -0.255 0.000 1.100 334 L HN 0.815 nan 8.230 nan 0.000 0.505 335 S N 1.606 117.296 115.700 -0.016 0.000 2.325 335 S HA 0.482 4.951 4.470 -0.000 0.000 0.228 335 S C 0.113 174.730 174.600 0.028 0.000 0.942 335 S CA -0.062 58.137 58.200 -0.000 0.000 1.070 335 S CB -0.221 62.985 63.200 0.010 0.000 1.232 335 S HN 1.376 nan 8.310 nan 0.000 0.405 336 G N 2.281 111.085 108.800 0.007 0.000 2.148 336 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.254 336 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.254 336 G C 1.388 176.365 174.900 0.127 0.000 0.981 336 G CA 0.922 46.043 45.100 0.036 0.000 0.670 336 G HN 2.261 nan 8.290 nan 0.000 0.528 337 G N -1.683 107.140 108.800 0.039 0.000 2.157 337 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 337 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 337 G C 0.134 175.022 174.900 -0.019 0.000 0.979 337 G CA 0.948 46.022 45.100 -0.043 0.000 0.650 337 G HN 1.223 nan 8.290 nan 0.000 0.529 338 H N -1.305 117.737 119.070 -0.046 0.000 2.676 338 H HA 0.705 5.261 4.556 -0.000 0.000 0.352 338 H C -0.787 174.549 175.328 0.013 0.000 1.193 338 H CA -0.731 55.315 56.048 -0.005 0.000 1.243 338 H CB 1.881 31.649 29.762 0.010 0.000 1.751 338 H HN 0.062 nan 8.280 nan 0.000 0.567 339 L N 2.749 124.069 121.223 0.161 0.000 2.386 339 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 339 L C -2.385 174.592 176.870 0.179 0.000 0.993 339 L CA -2.241 52.700 54.840 0.169 0.000 0.819 339 L CB 1.695 43.841 42.059 0.145 0.000 1.294 339 L HN 0.415 nan 8.230 nan 0.000 0.414 340 P HA 0.198 nan 4.420 nan 0.000 0.280 340 P C -0.532 176.869 177.300 0.170 0.000 1.244 340 P CA -0.319 62.865 63.100 0.141 0.000 0.784 340 P CB 1.047 32.803 31.700 0.094 0.000 0.913 341 V N 6.078 126.062 119.914 0.117 0.000 2.555 341 V HA 0.134 4.254 4.120 -0.000 0.000 0.286 341 V C -1.765 174.392 176.094 0.105 0.000 1.044 341 V CA -1.253 61.112 62.300 0.108 0.000 1.026 341 V CB 0.123 31.986 31.823 0.067 0.000 0.981 341 V HN 0.548 nan 8.190 nan 0.000 0.480 342 P HA 0.138 nan 4.420 nan 0.000 0.271 342 P C 0.801 178.136 177.300 0.058 0.000 1.226 342 P CA 0.017 63.168 63.100 0.085 0.000 0.765 342 P CB 0.608 32.368 31.700 0.100 0.000 0.835 343 T N -0.419 114.158 114.554 0.038 0.000 3.057 343 T HA 0.150 4.500 4.350 -0.000 0.000 0.254 343 T C 1.055 175.777 174.700 0.036 0.000 1.094 343 T CA 0.123 62.245 62.100 0.036 0.000 1.088 343 T CB -0.359 68.524 68.868 0.025 0.000 0.934 343 T HN 0.383 nan 8.240 nan 0.000 0.497 344 G N 2.698 111.516 108.800 0.029 0.000 2.572 344 G HA2 0.519 4.479 3.960 -0.000 0.000 0.261 344 G HA3 0.519 4.479 3.960 -0.000 0.000 0.261 344 G C -2.709 172.222 174.900 0.052 0.000 1.197 344 G CA -1.450 43.669 45.100 0.031 0.000 0.870 344 G HN 0.150 nan 8.290 nan 0.000 0.548 345 P HA 0.185 nan 4.420 nan 0.000 0.269 345 P C 1.194 178.558 177.300 0.107 0.000 1.217 345 P CA 1.037 64.190 63.100 0.089 0.000 0.783 345 P CB 0.406 32.152 31.700 0.077 0.000 0.898 346 G N 1.175 110.085 108.800 0.183 0.000 2.627 346 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.312 346 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.312 346 G C 0.996 175.932 174.900 0.059 0.000 1.299 346 G CA 0.563 45.819 45.100 0.260 0.000 0.989 346 G HN 0.497 nan 8.290 nan 0.000 0.547 347 L N 1.623 122.677 121.223 -0.281 0.000 2.261 347 L HA 0.177 4.517 4.340 -0.000 0.000 0.216 347 L C 2.735 179.502 176.870 -0.172 0.000 1.114 347 L CA 1.526 56.063 54.840 -0.505 0.000 0.777 347 L CB -0.804 40.997 42.059 -0.431 0.000 0.910 347 L HN 2.054 nan 8.230 nan 0.000 0.440 348 G N 0.070 108.839 108.800 -0.052 0.000 2.162 348 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.260 348 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.260 348 G C 0.223 175.108 174.900 -0.026 0.000 0.976 348 G CA 0.291 45.384 45.100 -0.011 0.000 0.655 348 G HN 0.455 nan 8.290 nan 0.000 0.533 349 V N -3.968 115.923 119.914 -0.039 0.000 3.147 349 V HA 1.045 5.165 4.120 -0.000 0.000 0.306 349 V C -0.239 175.820 176.094 -0.058 0.000 1.209 349 V CA -0.299 61.970 62.300 -0.052 0.000 1.023 349 V CB 1.788 33.584 31.823 -0.045 0.000 1.059 349 V HN 2.070 nan 8.190 nan 0.000 0.435 350 A N 2.841 125.606 122.820 -0.092 0.000 2.594 350 A HA 1.026 5.346 4.320 -0.000 0.000 0.295 350 A C -3.315 174.133 177.584 -0.227 0.000 1.071 350 A CA -1.575 50.367 52.037 -0.159 0.000 0.685 350 A CB 1.956 20.970 19.000 0.024 0.000 1.285 350 A HN 0.773 nan 8.150 nan 0.000 0.405 351 P HA 0.451 nan 4.420 nan 0.000 0.275 351 P C -0.808 176.383 177.300 -0.181 0.000 1.227 351 P CA 0.094 62.982 63.100 -0.352 0.000 0.781 351 P CB 0.341 31.691 31.700 -0.583 0.000 0.906 352 I N 5.529 126.019 120.570 -0.134 0.000 2.291 352 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 352 I C -1.271 174.803 176.117 -0.072 0.000 1.064 352 I CA -2.053 59.200 61.300 -0.078 0.000 1.269 352 I CB 1.032 38.992 38.000 -0.067 0.000 1.418 352 I HN 0.258 nan 8.210 nan 0.000 0.485 353 P HA -0.261 nan 4.420 nan 0.000 0.215 353 P C 1.345 178.630 177.300 -0.025 0.000 1.163 353 P CA 1.567 64.653 63.100 -0.023 0.000 0.894 353 P CB 0.063 31.768 31.700 0.008 0.000 0.791 354 E N -0.366 119.821 120.200 -0.022 0.000 2.048 354 E HA -0.232 4.118 4.350 -0.000 0.000 0.202 354 E C 1.928 178.510 176.600 -0.030 0.000 1.021 354 E CA 1.295 57.682 56.400 -0.021 0.000 0.825 354 E CB -1.437 28.252 29.700 -0.018 0.000 0.756 354 E HN -0.026 nan 8.360 nan 0.000 0.454 355 L N 0.527 121.725 121.223 -0.041 0.000 1.997 355 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 355 L C 2.612 179.441 176.870 -0.067 0.000 1.074 355 L CA 1.816 56.624 54.840 -0.054 0.000 0.763 355 L CB -1.159 40.861 42.059 -0.064 0.000 0.890 355 L HN 0.370 nan 8.230 nan 0.000 0.434 356 L N -0.865 120.313 121.223 -0.075 0.000 1.994 356 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 356 L C 2.165 179.007 176.870 -0.046 0.000 1.071 356 L CA 1.883 56.674 54.840 -0.083 0.000 0.745 356 L CB -0.907 41.090 42.059 -0.105 0.000 0.892 356 L HN 0.281 nan 8.230 nan 0.000 0.431 357 D N -0.562 119.823 120.400 -0.026 0.000 2.178 357 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 357 D C 1.956 178.247 176.300 -0.016 0.000 0.980 357 D CA 0.924 54.918 54.000 -0.010 0.000 0.842 357 D CB 0.150 40.950 40.800 0.001 0.000 0.948 357 D HN 0.425 nan 8.370 nan 0.000 0.472 358 E N 0.322 120.507 120.200 -0.025 0.000 2.118 358 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 358 E C 2.355 178.937 176.600 -0.029 0.000 0.992 358 E CA 0.674 57.060 56.400 -0.024 0.000 0.804 358 E CB -0.269 29.415 29.700 -0.027 0.000 0.741 358 E HN 0.374 nan 8.360 nan 0.000 0.458 359 V N -1.892 117.996 119.914 -0.043 0.000 3.174 359 V HA 0.108 4.228 4.120 -0.000 0.000 0.254 359 V C 1.005 177.079 176.094 -0.034 0.000 1.120 359 V CA 0.184 62.453 62.300 -0.052 0.000 1.114 359 V CB -0.632 31.136 31.823 -0.092 0.000 0.756 359 V HN -0.100 nan 8.190 nan 0.000 0.467 360 T N 2.823 117.365 114.554 -0.019 0.000 2.928 360 T HA 0.257 4.607 4.350 -0.000 0.000 0.305 360 T C 1.338 176.042 174.700 0.007 0.000 1.035 360 T CA 1.070 63.170 62.100 0.001 0.000 1.145 360 T CB 1.077 69.956 68.868 0.018 0.000 0.963 360 T HN 0.770 nan 8.240 nan 0.000 0.545 361 T N -1.186 113.377 114.554 0.014 0.000 2.985 361 T HA 0.621 4.971 4.350 -0.000 0.000 0.254 361 T C 0.340 175.056 174.700 0.026 0.000 1.021 361 T CA 0.112 62.222 62.100 0.018 0.000 0.957 361 T CB 0.363 69.241 68.868 0.018 0.000 1.047 361 T HN 0.893 nan 8.240 nan 0.000 0.511 362 A N 0.393 123.232 122.820 0.033 0.000 2.569 362 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 362 A C -1.645 175.970 177.584 0.052 0.000 1.032 362 A CA -1.029 51.032 52.037 0.039 0.000 0.669 362 A CB 1.254 20.276 19.000 0.038 0.000 1.290 362 A HN 0.345 nan 8.150 nan 0.000 0.422 363 K N 0.027 120.461 120.400 0.056 0.000 2.533 363 K HA 0.832 5.152 4.320 -0.000 0.000 0.272 363 K C -1.912 174.731 176.600 0.071 0.000 0.985 363 K CA -0.571 55.761 56.287 0.074 0.000 0.876 363 K CB 2.474 35.025 32.500 0.085 0.000 1.452 363 K HN 1.373 nan 8.250 nan 0.000 0.439 364 V N 0.289 120.256 119.914 0.088 0.000 2.882 364 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 364 V C -1.186 174.988 176.094 0.134 0.000 1.273 364 V CA -1.109 61.239 62.300 0.079 0.000 0.949 364 V CB 1.400 33.230 31.823 0.012 0.000 1.071 364 V HN 0.887 nan 8.190 nan 0.000 0.432 365 W N 5.829 127.104 121.300 -0.043 0.000 2.417 365 W HA 0.819 5.479 4.660 -0.000 0.000 0.317 365 W C -1.625 174.852 176.519 -0.070 0.000 1.121 365 W CA -0.825 56.488 57.345 -0.053 0.000 1.208 365 W CB 1.491 30.923 29.460 -0.046 0.000 1.253 365 W HN 0.609 nan 8.180 nan 0.000 0.533 366 I N 6.424 126.423 120.570 -0.953 0.000 2.439 366 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 366 I C 0.406 175.794 176.117 -1.216 0.000 1.021 366 I CA -0.534 60.275 61.300 -0.818 0.000 1.091 366 I CB 1.394 39.079 38.000 -0.524 0.000 1.242 366 I HN 0.480 nan 8.210 nan 0.000 0.439 367 G N 0.000 108.344 108.800 -0.759 0.000 5.446 367 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 367 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 367 G CA 0.000 44.850 45.100 -0.416 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925