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 1vcd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELGAGGVVF NAKREVLLLR DRMGFWVFPK GHPEPGESLE EAAVREVWEE DATA SEQUENCE TGVRAEVLLP LYPTRYVNPK GVEREVHWFL MRGEGAPRLE EGMTGAGWFS DATA SEQUENCE PEEARALLAF PEDLGLLEVA LERLPL 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 E N 4.571 124.749 120.200 -0.036 0.000 2.133 2 E HA 0.535 4.885 4.350 -0.000 0.000 0.274 2 E C -1.136 175.460 176.600 -0.007 0.000 0.930 2 E CA -0.547 55.856 56.400 0.005 0.000 0.770 2 E CB 1.484 31.208 29.700 0.040 0.000 1.104 2 E HN 0.784 nan 8.360 nan 0.000 0.403 3 L N 3.339 124.575 121.223 0.023 0.000 2.439 3 L HA 0.423 4.762 4.340 -0.000 0.000 0.269 3 L C 0.632 177.475 176.870 -0.045 0.000 1.179 3 L CA 0.185 55.030 54.840 0.009 0.000 0.828 3 L CB 0.903 42.972 42.059 0.016 0.000 1.106 3 L HN 0.705 nan 8.230 nan 0.000 0.467 4 G N 1.373 110.117 108.800 -0.094 0.000 2.672 4 G HA2 0.761 4.721 3.960 -0.000 0.000 0.292 4 G HA3 0.761 4.721 3.960 -0.000 0.000 0.292 4 G C -1.972 172.806 174.900 -0.203 0.000 1.375 4 G CA -0.250 44.713 45.100 -0.227 0.000 0.890 4 G HN 0.802 nan 8.290 nan 0.000 0.476 5 A N -0.765 121.900 122.820 -0.258 0.000 2.488 5 A HA 0.987 5.307 4.320 -0.000 0.000 0.298 5 A C -0.044 177.361 177.584 -0.298 0.000 1.044 5 A CA 0.125 52.033 52.037 -0.214 0.000 0.693 5 A CB 1.777 20.763 19.000 -0.025 0.000 1.272 5 A HN 2.131 nan 8.150 nan 0.000 0.402 6 G N -0.417 108.143 108.800 -0.399 0.000 2.663 6 G HA2 0.803 4.763 3.960 -0.000 0.000 0.299 6 G HA3 0.803 4.763 3.960 -0.000 0.000 0.299 6 G C -0.461 174.577 174.900 0.230 0.000 1.372 6 G CA -0.012 44.967 45.100 -0.203 0.000 0.781 6 G HN 1.586 nan 8.290 nan 0.000 0.491 7 G N -1.547 107.505 108.800 0.421 0.000 2.620 7 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 7 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 7 G C -1.472 173.546 174.900 0.196 0.000 1.347 7 G CA -0.468 44.858 45.100 0.377 0.000 0.971 7 G HN 0.952 nan 8.290 nan 0.000 0.488 8 V N 2.053 121.954 119.914 -0.021 0.000 2.277 8 V HA 0.293 4.413 4.120 -0.000 0.000 0.269 8 V C -0.002 176.041 176.094 -0.086 0.000 1.036 8 V CA -0.549 61.515 62.300 -0.393 0.000 0.821 8 V CB 0.888 32.355 31.823 -0.593 0.000 1.052 8 V HN 0.522 nan 8.190 nan 0.000 0.462 9 V N 5.724 125.595 119.914 -0.072 0.000 2.407 9 V HA 0.513 4.632 4.120 -0.000 0.000 0.278 9 V C -0.343 175.796 176.094 0.074 0.000 1.037 9 V CA -0.372 61.986 62.300 0.098 0.000 0.900 9 V CB 1.082 32.996 31.823 0.152 0.000 0.983 9 V HN 0.575 nan 8.190 nan 0.000 0.459 10 F N 3.685 123.824 119.950 0.315 0.000 2.522 10 F HA 0.563 5.090 4.527 -0.000 0.000 0.324 10 F C 0.485 176.412 175.800 0.212 0.000 1.077 10 F CA -0.688 57.502 58.000 0.316 0.000 0.944 10 F CB 1.886 40.984 39.000 0.164 0.000 1.175 10 F HN 0.655 nan 8.300 nan 0.000 0.468 11 N N 1.166 119.981 118.700 0.192 0.000 2.604 11 N HA 0.485 5.225 4.740 -0.000 0.000 0.297 11 N C 0.626 176.106 175.510 -0.050 0.000 1.266 11 N CA -0.256 52.692 53.050 -0.169 0.000 0.961 11 N CB 0.087 38.076 38.487 -0.831 0.000 1.166 11 N HN 0.554 nan 8.380 nan 0.000 0.601 12 A N -0.329 122.424 122.820 -0.111 0.000 1.978 12 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 12 A C 1.440 178.995 177.584 -0.047 0.000 1.170 12 A CA 1.338 53.338 52.037 -0.061 0.000 0.636 12 A CB -0.715 18.241 19.000 -0.073 0.000 0.810 12 A HN 0.713 nan 8.150 nan 0.000 0.448 13 K N -0.855 119.499 120.400 -0.076 0.000 2.476 13 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 13 K C -0.185 176.434 176.600 0.031 0.000 1.025 13 K CA -0.072 56.192 56.287 -0.038 0.000 1.138 13 K CB 0.053 32.510 32.500 -0.072 0.000 0.860 13 K HN 0.405 nan 8.250 nan 0.000 0.515 14 R N 1.101 121.650 120.500 0.082 0.000 3.525 14 R HA -0.186 4.154 4.340 -0.000 0.000 0.276 14 R C -1.053 175.478 176.300 0.384 0.000 1.116 14 R CA 0.792 57.013 56.100 0.201 0.000 0.745 14 R CB -2.070 28.268 30.300 0.064 0.000 1.185 14 R HN 0.452 nan 8.270 nan 0.000 0.454 15 E N 0.002 120.407 120.200 0.343 0.000 2.222 15 E HA 0.515 4.865 4.350 -0.000 0.000 0.272 15 E C -0.440 176.424 176.600 0.439 0.000 0.982 15 E CA -0.782 55.833 56.400 0.357 0.000 0.842 15 E CB 2.480 32.324 29.700 0.240 0.000 1.144 15 E HN -0.012 nan 8.360 nan 0.000 0.397 16 V N 2.819 122.882 119.914 0.247 0.000 2.630 16 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 16 V C -1.024 175.122 176.094 0.087 0.000 1.046 16 V CA -0.847 61.393 62.300 -0.099 0.000 0.934 16 V CB 1.571 33.142 31.823 -0.420 0.000 1.003 16 V HN 0.475 nan 8.190 nan 0.000 0.451 17 L N 7.408 128.522 121.223 -0.182 0.000 2.278 17 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 17 L C -0.703 176.135 176.870 -0.053 0.000 1.072 17 L CA 0.580 55.136 54.840 -0.473 0.000 0.819 17 L CB 0.240 41.821 42.059 -0.798 0.000 1.176 17 L HN 0.581 nan 8.230 nan 0.000 0.435 18 L N 5.869 127.143 121.223 0.086 0.000 2.341 18 L HA 0.608 4.948 4.340 -0.000 0.000 0.267 18 L C -0.797 176.290 176.870 0.362 0.000 1.009 18 L CA -0.829 54.134 54.840 0.205 0.000 0.819 18 L CB 2.000 44.121 42.059 0.103 0.000 1.323 18 L HN 0.491 nan 8.230 nan 0.000 0.425 19 L N 1.624 123.019 121.223 0.286 0.000 2.370 19 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 19 L C -0.494 176.281 176.870 -0.159 0.000 1.002 19 L CA -0.666 54.247 54.840 0.122 0.000 0.818 19 L CB 2.540 44.617 42.059 0.030 0.000 1.325 19 L HN 0.543 nan 8.230 nan 0.000 0.418 20 R N 1.434 121.554 120.500 -0.634 0.000 2.343 20 R HA 0.270 4.610 4.340 -0.000 0.000 0.320 20 R C -0.917 175.092 176.300 -0.486 0.000 0.956 20 R CA -0.621 54.874 56.100 -1.009 0.000 0.836 20 R CB 1.116 30.369 30.300 -1.746 0.000 1.151 20 R HN 0.718 nan 8.270 nan 0.000 0.450 21 D N 2.469 122.678 120.400 -0.318 0.000 2.447 21 D HA -0.006 4.633 4.640 -0.000 0.000 0.265 21 D C 0.913 177.071 176.300 -0.236 0.000 1.250 21 D CA -0.555 53.331 54.000 -0.190 0.000 1.046 21 D CB 0.567 41.337 40.800 -0.050 0.000 1.095 21 D HN 0.362 nan 8.370 nan 0.000 0.555 22 R N -0.529 119.872 120.500 -0.166 0.000 2.127 22 R HA -0.036 4.304 4.340 -0.000 0.000 0.238 22 R C 1.769 177.918 176.300 -0.251 0.000 1.134 22 R CA 1.718 57.716 56.100 -0.169 0.000 0.975 22 R CB -0.528 29.710 30.300 -0.102 0.000 0.865 22 R HN 0.635 nan 8.270 nan 0.000 0.447 23 M N -1.110 118.276 119.600 -0.358 0.000 2.561 23 M HA 0.219 4.699 4.480 -0.000 0.000 0.238 23 M C 0.741 176.481 176.300 -0.933 0.000 1.131 23 M CA 0.771 55.695 55.300 -0.627 0.000 1.046 23 M CB 0.676 32.819 32.600 -0.761 0.000 1.532 23 M HN 0.433 nan 8.290 nan 0.000 0.497 24 G N 0.909 109.320 108.800 -0.649 0.000 2.137 24 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 24 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 24 G C -0.381 174.239 174.900 -0.468 0.000 1.002 24 G CA -0.431 44.346 45.100 -0.537 0.000 0.702 24 G HN 0.348 nan 8.290 nan 0.000 0.515 25 F N -0.374 119.414 119.950 -0.269 0.000 2.420 25 F HA 0.683 5.210 4.527 -0.000 0.000 0.342 25 F C 0.483 176.100 175.800 -0.306 0.000 1.113 25 F CA -2.193 55.658 58.000 -0.249 0.000 1.059 25 F CB 0.695 39.603 39.000 -0.154 0.000 1.128 25 F HN 0.097 nan 8.300 nan 0.000 0.475 26 W N 3.985 125.281 121.300 -0.006 0.000 2.311 26 W HA 0.565 5.225 4.660 -0.000 0.000 0.310 26 W C -0.140 176.270 176.519 -0.182 0.000 1.274 26 W CA -0.349 56.911 57.345 -0.141 0.000 1.215 26 W CB 1.041 30.331 29.460 -0.283 0.000 1.227 26 W HN 0.431 nan 8.180 nan 0.000 0.523 27 V N 0.335 120.266 119.914 0.028 0.000 3.103 27 V HA 0.614 4.734 4.120 -0.000 0.000 0.311 27 V C -1.100 174.891 176.094 -0.172 0.000 1.322 27 V CA -1.721 60.512 62.300 -0.112 0.000 1.063 27 V CB 1.547 33.424 31.823 0.090 0.000 1.090 27 V HN 0.194 nan 8.190 nan 0.000 0.462 28 F N 1.577 121.565 119.950 0.064 0.000 2.399 28 F HA 0.745 5.272 4.527 -0.000 0.000 0.328 28 F C -2.039 173.900 175.800 0.231 0.000 1.084 28 F CA -2.471 55.574 58.000 0.075 0.000 1.053 28 F CB 0.853 39.788 39.000 -0.108 0.000 1.209 28 F HN 0.391 nan 8.300 nan 0.000 0.502 29 P HA 0.201 nan 4.420 nan 0.000 0.271 29 P C -1.230 176.246 177.300 0.294 0.000 1.220 29 P CA -0.253 63.007 63.100 0.267 0.000 0.768 29 P CB 1.005 32.806 31.700 0.169 0.000 0.848 30 K N 1.319 121.817 120.400 0.163 0.000 2.571 30 K HA 0.857 5.177 4.320 -0.000 0.000 0.289 30 K C -0.913 175.668 176.600 -0.032 0.000 1.028 30 K CA -1.011 55.283 56.287 0.011 0.000 0.895 30 K CB 1.280 33.720 32.500 -0.101 0.000 1.534 30 K HN 0.489 nan 8.250 nan 0.000 0.421 31 G N -0.041 108.686 108.800 -0.122 0.000 2.561 31 G HA2 0.415 4.374 3.960 -0.000 0.000 0.310 31 G HA3 0.415 4.374 3.960 -0.000 0.000 0.310 31 G C -1.939 172.815 174.900 -0.243 0.000 1.292 31 G CA -0.824 44.210 45.100 -0.110 0.000 0.811 31 G HN 0.602 nan 8.290 nan 0.000 0.482 32 H N 0.438 119.499 119.070 -0.015 0.000 2.457 32 H HA 0.557 5.113 4.556 -0.000 0.000 0.335 32 H C -2.255 173.062 175.328 -0.019 0.000 1.115 32 H CA -1.248 54.787 56.048 -0.021 0.000 1.219 32 H CB 1.493 31.245 29.762 -0.016 0.000 1.471 32 H HN 0.203 nan 8.280 nan 0.000 0.491 33 P HA 0.068 nan 4.420 nan 0.000 0.271 33 P C -0.440 176.883 177.300 0.039 0.000 1.218 33 P CA -0.235 62.883 63.100 0.031 0.000 0.780 33 P CB 0.957 32.657 31.700 -0.000 0.000 0.901 34 E N 2.852 123.064 120.200 0.020 0.000 2.250 34 E HA 0.349 4.699 4.350 -0.000 0.000 0.265 34 E C -2.251 174.350 176.600 0.002 0.000 1.033 34 E CA -2.196 54.212 56.400 0.013 0.000 0.888 34 E CB -0.204 29.503 29.700 0.012 0.000 1.151 34 E HN 0.321 nan 8.360 nan 0.000 0.412 35 P HA -0.009 nan 4.420 nan 0.000 0.264 35 P C 0.485 177.780 177.300 -0.008 0.000 1.193 35 P CA 1.012 64.109 63.100 -0.006 0.000 0.763 35 P CB 0.373 32.069 31.700 -0.006 0.000 0.810 36 G N 1.685 110.478 108.800 -0.011 0.000 2.199 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 36 G C 0.086 174.975 174.900 -0.018 0.000 0.982 36 G CA -0.305 44.787 45.100 -0.013 0.000 0.632 36 G HN 0.558 nan 8.290 nan 0.000 0.529 37 E N 1.312 121.500 120.200 -0.019 0.000 2.249 37 E HA 0.497 4.847 4.350 -0.000 0.000 0.280 37 E C 0.783 177.361 176.600 -0.035 0.000 1.016 37 E CA 0.194 56.577 56.400 -0.027 0.000 0.830 37 E CB 1.125 30.811 29.700 -0.023 0.000 1.081 37 E HN 0.482 nan 8.360 nan 0.000 0.395 38 S N 2.592 118.264 115.700 -0.047 0.000 2.614 38 S HA 0.147 4.617 4.470 -0.000 0.000 0.265 38 S C 1.289 175.850 174.600 -0.064 0.000 1.303 38 S CA -0.649 57.521 58.200 -0.050 0.000 1.000 38 S CB 0.648 63.814 63.200 -0.057 0.000 0.935 38 S HN 0.539 nan 8.310 nan 0.000 0.551 39 L N 0.322 121.524 121.223 -0.036 0.000 2.141 39 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 39 L C 2.870 179.658 176.870 -0.137 0.000 1.094 39 L CA 1.650 56.495 54.840 0.007 0.000 0.763 39 L CB -0.646 41.479 42.059 0.110 0.000 0.908 39 L HN 0.895 nan 8.230 nan 0.000 0.437 40 E N 0.630 120.584 120.200 -0.410 0.000 2.047 40 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 40 E C 2.106 178.406 176.600 -0.499 0.000 0.987 40 E CA 1.266 57.048 56.400 -1.030 0.000 0.799 40 E CB 0.083 29.296 29.700 -0.811 0.000 0.752 40 E HN 0.438 nan 8.360 nan 0.000 0.449 41 E N -0.080 119.960 120.200 -0.266 0.000 2.085 41 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 41 E C 1.916 178.449 176.600 -0.112 0.000 0.994 41 E CA 1.095 57.402 56.400 -0.155 0.000 0.801 41 E CB -0.152 29.489 29.700 -0.099 0.000 0.743 41 E HN 0.328 nan 8.360 nan 0.000 0.453 42 A N 1.119 123.880 122.820 -0.098 0.000 1.902 42 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 42 A C 2.384 179.945 177.584 -0.038 0.000 1.181 42 A CA 1.774 53.783 52.037 -0.047 0.000 0.623 42 A CB -0.734 18.247 19.000 -0.032 0.000 0.818 42 A HN 0.423 nan 8.150 nan 0.000 0.443 43 A N -0.565 122.207 122.820 -0.079 0.000 1.902 43 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 43 A C 2.230 179.819 177.584 0.008 0.000 1.181 43 A CA 1.792 53.817 52.037 -0.021 0.000 0.623 43 A CB -0.937 18.076 19.000 0.022 0.000 0.818 43 A HN 0.384 nan 8.150 nan 0.000 0.443 44 V N 0.078 119.965 119.914 -0.046 0.000 2.343 44 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 44 V C 2.670 178.813 176.094 0.082 0.000 1.051 44 V CA 2.308 64.616 62.300 0.013 0.000 1.036 44 V CB -0.798 31.001 31.823 -0.039 0.000 0.654 44 V HN 0.685 nan 8.190 nan 0.000 0.451 45 R N -0.105 120.431 120.500 0.060 0.000 2.075 45 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 45 R C 2.299 178.700 176.300 0.168 0.000 1.126 45 R CA 1.533 57.707 56.100 0.124 0.000 0.963 45 R CB -0.156 30.189 30.300 0.074 0.000 0.858 45 R HN 0.467 nan 8.270 nan 0.000 0.435 46 E N 0.215 120.477 120.200 0.103 0.000 2.106 46 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 46 E C 2.067 178.730 176.600 0.105 0.000 0.984 46 E CA 1.073 57.526 56.400 0.088 0.000 0.806 46 E CB -0.107 29.621 29.700 0.047 0.000 0.750 46 E HN 0.214 nan 8.360 nan 0.000 0.458 47 V N 1.220 121.214 119.914 0.134 0.000 2.343 47 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 47 V C 2.101 178.295 176.094 0.167 0.000 1.051 47 V CA 1.683 64.070 62.300 0.144 0.000 1.036 47 V CB -0.605 31.317 31.823 0.165 0.000 0.654 47 V HN 0.463 nan 8.190 nan 0.000 0.451 48 W N 1.214 122.537 121.300 0.038 0.000 2.354 48 W HA -0.187 4.473 4.660 -0.000 0.000 0.315 48 W C 2.274 178.812 176.519 0.031 0.000 1.206 48 W CA 1.942 59.309 57.345 0.036 0.000 1.290 48 W CB -0.117 29.360 29.460 0.028 0.000 1.152 48 W HN 0.323 nan 8.180 nan 0.000 0.489 49 E N -0.062 120.102 120.200 -0.060 0.000 2.085 49 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 49 E C 1.962 178.456 176.600 -0.176 0.000 0.994 49 E CA 1.477 57.773 56.400 -0.173 0.000 0.801 49 E CB -0.172 29.531 29.700 0.006 0.000 0.743 49 E HN 0.232 nan 8.360 nan 0.000 0.453 50 E N -0.622 119.527 120.200 -0.085 0.000 2.230 50 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 50 E C 1.930 178.474 176.600 -0.093 0.000 0.987 50 E CA 1.430 57.792 56.400 -0.063 0.000 0.841 50 E CB 0.385 30.088 29.700 0.005 0.000 0.783 50 E HN 0.374 nan 8.360 nan 0.000 0.481 51 T N -4.688 109.794 114.554 -0.120 0.000 2.969 51 T HA 0.327 4.677 4.350 -0.000 0.000 0.258 51 T C 1.450 176.040 174.700 -0.183 0.000 0.962 51 T CA 0.664 62.693 62.100 -0.119 0.000 0.903 51 T CB 0.805 69.631 68.868 -0.071 0.000 1.177 51 T HN 0.157 nan 8.240 nan 0.000 0.511 52 G N 1.143 109.716 108.800 -0.378 0.000 2.148 52 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 52 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 52 G C -0.017 174.812 174.900 -0.118 0.000 0.981 52 G CA 0.112 44.824 45.100 -0.648 0.000 0.670 52 G HN 0.800 nan 8.290 nan 0.000 0.528 53 V N 1.670 121.676 119.914 0.154 0.000 2.427 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 53 V C 0.534 176.942 176.094 0.523 0.000 1.034 53 V CA -1.055 61.459 62.300 0.356 0.000 0.893 53 V CB 1.630 33.614 31.823 0.268 0.000 0.982 53 V HN 0.261 nan 8.190 nan 0.000 0.452 54 R N 3.722 124.490 120.500 0.445 0.000 2.205 54 R HA 0.623 4.963 4.340 -0.000 0.000 0.342 54 R C -0.024 176.388 176.300 0.187 0.000 1.058 54 R CA 0.021 56.268 56.100 0.245 0.000 0.904 54 R CB 0.961 31.294 30.300 0.055 0.000 1.089 54 R HN 0.796 nan 8.270 nan 0.000 0.471 55 A N 2.888 125.814 122.820 0.177 0.000 2.311 55 A HA 0.559 4.879 4.320 -0.000 0.000 0.334 55 A C -0.420 177.223 177.584 0.097 0.000 1.139 55 A CA -0.631 51.501 52.037 0.158 0.000 0.830 55 A CB 1.300 20.411 19.000 0.186 0.000 1.234 55 A HN 0.611 nan 8.150 nan 0.000 0.483 56 E N 0.345 120.603 120.200 0.098 0.000 2.210 56 E HA 0.446 4.796 4.350 -0.000 0.000 0.266 56 E C -1.243 175.406 176.600 0.083 0.000 0.883 56 E CA -0.827 55.611 56.400 0.065 0.000 0.761 56 E CB 2.215 31.947 29.700 0.054 0.000 1.156 56 E HN 0.381 nan 8.360 nan 0.000 0.412 57 V N 4.721 124.669 119.914 0.057 0.000 2.508 57 V HA 0.008 4.128 4.120 -0.000 0.000 0.281 57 V C 1.138 177.292 176.094 0.100 0.000 1.041 57 V CA 0.423 62.775 62.300 0.086 0.000 1.016 57 V CB 0.557 32.398 31.823 0.030 0.000 0.984 57 V HN 0.730 nan 8.190 nan 0.000 0.478 58 L N 5.183 126.485 121.223 0.132 0.000 2.286 58 L HA 0.333 4.673 4.340 -0.000 0.000 0.203 58 L C 0.002 176.943 176.870 0.118 0.000 1.068 58 L CA 0.698 55.603 54.840 0.109 0.000 0.811 58 L CB 0.172 42.294 42.059 0.105 0.000 0.989 58 L HN 0.646 nan 8.230 nan 0.000 0.467 59 L N -5.253 116.067 121.223 0.162 0.000 2.794 59 L HA 0.561 4.901 4.340 -0.000 0.000 0.261 59 L C -3.129 173.872 176.870 0.218 0.000 0.989 59 L CA -1.593 53.346 54.840 0.165 0.000 0.900 59 L CB 0.719 42.842 42.059 0.106 0.000 1.473 59 L HN -0.302 nan 8.230 nan 0.000 0.414 60 P HA 0.425 nan 4.420 nan 0.000 0.281 60 P C -0.672 176.613 177.300 -0.025 0.000 1.249 60 P CA -0.339 62.782 63.100 0.035 0.000 0.810 60 P CB 1.979 33.707 31.700 0.048 0.000 1.008 61 L N 1.814 122.955 121.223 -0.137 0.000 2.613 61 L HA 0.405 4.745 4.340 -0.000 0.000 0.200 61 L C 0.280 177.192 176.870 0.071 0.000 1.467 61 L CA -0.142 54.691 54.840 -0.011 0.000 2.933 61 L CB -0.186 41.811 42.059 -0.103 0.000 2.750 61 L HN 0.465 nan 8.230 nan 0.000 0.990 62 Y N -2.022 118.255 120.300 -0.040 0.000 2.670 62 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 62 Y C -3.088 172.805 175.900 -0.012 0.000 1.185 62 Y CA -2.596 55.478 58.100 -0.042 0.000 1.053 62 Y CB 0.092 38.540 38.460 -0.020 0.000 1.298 62 Y HN -0.013 nan 8.280 nan 0.000 0.459 63 P HA 0.251 nan 4.420 nan 0.000 0.294 63 P C -0.745 176.616 177.300 0.102 0.000 1.294 63 P CA -0.200 62.765 63.100 -0.225 0.000 0.827 63 P CB 1.922 33.135 31.700 -0.813 0.000 0.992 64 T N 0.826 115.504 114.554 0.206 0.000 2.928 64 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 64 T C -0.074 174.780 174.700 0.256 0.000 1.008 64 T CA -0.858 61.429 62.100 0.311 0.000 1.057 64 T CB 1.581 70.698 68.868 0.416 0.000 1.018 64 T HN 0.424 nan 8.240 nan 0.000 0.493 65 R N 1.610 122.258 120.500 0.246 0.000 2.532 65 R HA 0.580 4.920 4.340 -0.000 0.000 0.297 65 R C -1.689 174.737 176.300 0.211 0.000 0.984 65 R CA -0.807 55.366 56.100 0.122 0.000 0.884 65 R CB 1.157 31.491 30.300 0.056 0.000 1.182 65 R HN 0.906 nan 8.270 nan 0.000 0.442 66 Y N -0.370 119.929 120.300 -0.003 0.000 2.788 66 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 66 Y C -1.858 174.022 175.900 -0.035 0.000 1.287 66 Y CA -1.194 56.892 58.100 -0.023 0.000 1.068 66 Y CB 0.871 39.293 38.460 -0.065 0.000 1.340 66 Y HN 0.058 nan 8.280 nan 0.000 0.449 67 V N 3.358 123.330 119.914 0.097 0.000 2.384 67 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 67 V C -0.456 175.719 176.094 0.135 0.000 1.020 67 V CA -0.814 61.497 62.300 0.017 0.000 0.850 67 V CB 0.849 32.693 31.823 0.036 0.000 0.987 67 V HN 0.878 nan 8.190 nan 0.000 0.436 68 N N 6.264 125.012 118.700 0.081 0.000 2.317 68 N HA 0.279 5.019 4.740 -0.000 0.000 0.245 68 N C -1.995 173.586 175.510 0.118 0.000 1.294 68 N CA -1.823 51.312 53.050 0.140 0.000 0.924 68 N CB -0.082 38.484 38.487 0.132 0.000 1.186 68 N HN 0.189 nan 8.380 nan 0.000 0.495 69 P HA -0.104 nan 4.420 nan 0.000 0.222 69 P C 0.251 177.621 177.300 0.116 0.000 1.142 69 P CA 1.610 64.813 63.100 0.170 0.000 0.788 69 P CB 0.123 31.977 31.700 0.256 0.000 0.767 70 K N -1.946 118.509 120.400 0.092 0.000 2.404 70 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 70 K C 1.097 177.724 176.600 0.046 0.000 1.023 70 K CA 0.563 56.888 56.287 0.063 0.000 1.094 70 K CB -0.178 32.354 32.500 0.054 0.000 0.841 70 K HN 0.085 nan 8.250 nan 0.000 0.523 71 G N 1.228 110.057 108.800 0.049 0.000 2.136 71 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 71 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 71 G C -0.033 174.874 174.900 0.011 0.000 0.989 71 G CA -0.084 45.035 45.100 0.032 0.000 0.682 71 G HN 0.119 nan 8.290 nan 0.000 0.522 72 V N 0.595 120.511 119.914 0.002 0.000 2.394 72 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 72 V C 0.662 176.707 176.094 -0.081 0.000 1.031 72 V CA -0.636 61.648 62.300 -0.026 0.000 0.881 72 V CB 1.791 33.606 31.823 -0.013 0.000 0.982 72 V HN 0.451 nan 8.190 nan 0.000 0.451 73 E N 5.149 125.293 120.200 -0.093 0.000 2.316 73 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 73 E C -0.582 175.877 176.600 -0.235 0.000 1.029 73 E CA -0.563 55.742 56.400 -0.158 0.000 0.871 73 E CB 0.532 30.174 29.700 -0.096 0.000 1.022 73 E HN 0.467 nan 8.360 nan 0.000 0.418 74 R N 3.308 123.535 120.500 -0.456 0.000 2.807 74 R HA 0.365 4.705 4.340 -0.000 0.000 0.276 74 R C -0.937 175.119 176.300 -0.406 0.000 0.979 74 R CA -0.747 55.058 56.100 -0.493 0.000 0.928 74 R CB 1.667 31.476 30.300 -0.819 0.000 1.191 74 R HN 0.670 nan 8.270 nan 0.000 0.471 75 E N 1.670 121.746 120.200 -0.207 0.000 2.316 75 E HA 0.312 4.662 4.350 -0.000 0.000 0.254 75 E C -1.394 175.161 176.600 -0.075 0.000 0.902 75 E CA -0.470 55.869 56.400 -0.102 0.000 0.801 75 E CB 1.574 31.262 29.700 -0.021 0.000 1.270 75 E HN 0.223 nan 8.360 nan 0.000 0.414 76 V N 4.943 124.801 119.914 -0.094 0.000 2.417 76 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 76 V C -0.160 175.627 176.094 -0.512 0.000 1.024 76 V CA -0.738 61.403 62.300 -0.266 0.000 0.861 76 V CB 1.386 33.020 31.823 -0.316 0.000 0.985 76 V HN 0.679 nan 8.190 nan 0.000 0.436 77 H N 3.353 122.143 119.070 -0.465 0.000 2.562 77 H HA 0.258 4.813 4.556 -0.000 0.000 0.314 77 H C -1.107 173.845 175.328 -0.626 0.000 1.079 77 H CA -0.159 55.648 56.048 -0.401 0.000 1.349 77 H CB 1.092 30.742 29.762 -0.187 0.000 1.432 77 H HN 0.615 nan 8.280 nan 0.000 0.479 78 W N 3.089 124.194 121.300 -0.326 0.000 2.578 78 W HA 0.423 5.083 4.660 -0.000 0.000 0.346 78 W C -0.711 175.438 176.519 -0.616 0.000 1.075 78 W CA -0.585 56.566 57.345 -0.323 0.000 1.233 78 W CB 0.960 30.207 29.460 -0.354 0.000 1.358 78 W HN 0.368 nan 8.180 nan 0.000 0.574 79 F N 2.330 122.404 119.950 0.208 0.000 2.556 79 F HA 0.384 4.910 4.527 -0.000 0.000 0.314 79 F C -0.419 175.453 175.800 0.121 0.000 1.106 79 F CA -1.208 56.871 58.000 0.131 0.000 0.911 79 F CB 1.227 40.283 39.000 0.094 0.000 1.190 79 F HN -0.054 nan 8.300 nan 0.000 0.448 80 L N 4.525 125.899 121.223 0.252 0.000 2.319 80 L HA 0.552 4.892 4.340 -0.000 0.000 0.280 80 L C -0.802 176.212 176.870 0.240 0.000 1.099 80 L CA 0.312 55.281 54.840 0.215 0.000 0.828 80 L CB 0.183 42.342 42.059 0.167 0.000 1.150 80 L HN 0.620 nan 8.230 nan 0.000 0.442 81 M N 4.369 124.120 119.600 0.251 0.000 2.691 81 M HA 0.562 5.042 4.480 -0.000 0.000 0.293 81 M C -0.754 175.702 176.300 0.260 0.000 1.259 81 M CA -0.888 54.547 55.300 0.225 0.000 0.827 81 M CB 2.454 35.175 32.600 0.202 0.000 1.753 81 M HN 0.429 nan 8.290 nan 0.000 0.465 82 R N -0.287 120.341 120.500 0.213 0.000 2.637 82 R HA 0.839 5.179 4.340 -0.000 0.000 0.291 82 R C -1.081 175.347 176.300 0.212 0.000 0.963 82 R CA -0.251 55.977 56.100 0.214 0.000 0.901 82 R CB 2.041 32.426 30.300 0.142 0.000 1.160 82 R HN 0.885 nan 8.270 nan 0.000 0.457 83 G N 1.762 110.710 108.800 0.246 0.000 2.646 83 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 83 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 83 G C -1.647 173.366 174.900 0.188 0.000 1.445 83 G CA -0.480 44.781 45.100 0.268 0.000 0.814 83 G HN 0.424 nan 8.290 nan 0.000 0.495 84 E N -1.171 119.137 120.200 0.180 0.000 2.433 84 E HA 0.764 5.114 4.350 -0.000 0.000 0.273 84 E C 0.122 176.840 176.600 0.197 0.000 0.950 84 E CA 0.258 56.684 56.400 0.042 0.000 0.796 84 E CB 2.087 31.781 29.700 -0.009 0.000 1.330 84 E HN 1.982 nan 8.360 nan 0.000 0.455 85 G N -0.096 108.776 108.800 0.121 0.000 2.692 85 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 85 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 85 G C -0.405 174.737 174.900 0.403 0.000 1.243 85 G CA -0.459 44.768 45.100 0.211 0.000 0.782 85 G HN 0.649 nan 8.290 nan 0.000 0.625 86 A N 3.041 126.033 122.820 0.287 0.000 2.440 86 A HA 0.784 5.104 4.320 -0.000 0.000 0.251 86 A C -0.527 177.179 177.584 0.203 0.000 1.089 86 A CA -0.111 52.106 52.037 0.299 0.000 0.779 86 A CB 0.075 19.175 19.000 0.166 0.000 1.022 86 A HN 0.928 nan 8.150 nan 0.000 0.492 87 P HA 0.427 nan 4.420 nan 0.000 0.279 87 P C -0.686 176.606 177.300 -0.013 0.000 1.282 87 P CA -0.407 62.691 63.100 -0.004 0.000 0.788 87 P CB 0.818 32.438 31.700 -0.132 0.000 1.139 88 R N -0.768 119.699 120.500 -0.055 0.000 2.807 88 R HA 0.582 4.922 4.340 -0.000 0.000 0.276 88 R C -0.866 175.398 176.300 -0.060 0.000 0.979 88 R CA -1.078 54.986 56.100 -0.059 0.000 0.928 88 R CB 1.192 31.431 30.300 -0.102 0.000 1.191 88 R HN 0.291 nan 8.270 nan 0.000 0.471 89 L N 2.663 123.857 121.223 -0.048 0.000 2.262 89 L HA 0.248 4.588 4.340 -0.000 0.000 0.288 89 L C 0.166 177.000 176.870 -0.061 0.000 1.035 89 L CA -0.064 54.746 54.840 -0.050 0.000 0.820 89 L CB 0.935 42.971 42.059 -0.038 0.000 1.204 89 L HN 0.354 nan 8.230 nan 0.000 0.424 90 E N 2.218 122.377 120.200 -0.069 0.000 2.342 90 E HA 0.163 4.513 4.350 -0.000 0.000 0.257 90 E C -0.045 176.521 176.600 -0.056 0.000 1.150 90 E CA -0.682 55.678 56.400 -0.067 0.000 0.926 90 E CB 0.591 30.248 29.700 -0.071 0.000 1.074 90 E HN 0.294 nan 8.360 nan 0.000 0.449 91 E N 0.079 120.250 120.200 -0.048 0.000 2.608 91 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 91 E C 0.962 177.534 176.600 -0.046 0.000 0.951 91 E CA 1.229 57.604 56.400 -0.042 0.000 0.945 91 E CB 0.367 30.047 29.700 -0.034 0.000 0.916 91 E HN 0.766 nan 8.360 nan 0.000 0.477 92 G N 3.234 112.003 108.800 -0.052 0.000 2.363 92 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.238 92 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.238 92 G C 0.491 175.340 174.900 -0.085 0.000 1.062 92 G CA 0.270 45.333 45.100 -0.061 0.000 0.629 92 G HN 0.420 nan 8.290 nan 0.000 0.514 93 M N 1.984 121.532 119.600 -0.086 0.000 2.252 93 M HA 0.347 4.827 4.480 -0.000 0.000 0.333 93 M C 1.691 177.910 176.300 -0.135 0.000 1.111 93 M CA 1.512 56.740 55.300 -0.119 0.000 1.140 93 M CB 0.389 32.929 32.600 -0.101 0.000 1.538 93 M HN 0.601 nan 8.290 nan 0.000 0.448 94 T N -1.710 112.724 114.554 -0.200 0.000 3.084 94 T HA 0.536 4.886 4.350 -0.000 0.000 0.270 94 T C 0.488 175.067 174.700 -0.201 0.000 1.008 94 T CA 0.076 62.062 62.100 -0.189 0.000 0.900 94 T CB 0.147 68.883 68.868 -0.220 0.000 1.084 94 T HN 0.893 nan 8.240 nan 0.000 0.538 95 G N -0.158 108.499 108.800 -0.239 0.000 2.519 95 G HA2 0.677 4.637 3.960 -0.000 0.000 0.292 95 G HA3 0.677 4.637 3.960 -0.000 0.000 0.292 95 G C -1.929 172.954 174.900 -0.028 0.000 1.507 95 G CA -0.259 44.761 45.100 -0.132 0.000 0.806 95 G HN 0.863 nan 8.290 nan 0.000 0.523 96 A N -0.946 122.049 122.820 0.292 0.000 2.594 96 A HA 1.122 5.442 4.320 -0.000 0.000 0.296 96 A C -0.121 177.623 177.584 0.267 0.000 1.056 96 A CA 0.387 52.607 52.037 0.306 0.000 0.693 96 A CB 1.409 20.454 19.000 0.076 0.000 1.278 96 A HN 2.671 nan 8.150 nan 0.000 0.408 97 G N -0.820 108.073 108.800 0.154 0.000 2.322 97 G HA2 0.483 4.442 3.960 -0.000 0.000 0.295 97 G HA3 0.483 4.442 3.960 -0.000 0.000 0.295 97 G C -1.976 172.653 174.900 -0.451 0.000 1.369 97 G CA -0.672 44.301 45.100 -0.212 0.000 0.821 97 G HN 0.939 nan 8.290 nan 0.000 0.536 98 W N -0.407 120.630 121.300 -0.439 0.000 2.417 98 W HA 0.760 5.420 4.660 -0.000 0.000 0.317 98 W C -0.654 175.484 176.519 -0.635 0.000 1.121 98 W CA -0.387 56.779 57.345 -0.298 0.000 1.208 98 W CB 1.522 30.888 29.460 -0.157 0.000 1.253 98 W HN 0.309 nan 8.180 nan 0.000 0.533 99 F N 1.411 121.454 119.950 0.156 0.000 2.588 99 F HA 0.376 4.903 4.527 -0.000 0.000 0.310 99 F C 0.532 176.379 175.800 0.079 0.000 1.082 99 F CA -1.247 56.773 58.000 0.033 0.000 0.929 99 F CB 1.579 40.509 39.000 -0.117 0.000 1.254 99 F HN 0.237 nan 8.300 nan 0.000 0.455 100 S N 1.549 117.389 115.700 0.233 0.000 2.593 100 S HA 0.287 4.757 4.470 -0.000 0.000 0.269 100 S C -2.169 172.540 174.600 0.181 0.000 1.334 100 S CA -0.891 57.418 58.200 0.182 0.000 1.015 100 S CB 1.315 64.585 63.200 0.117 0.000 0.912 100 S HN 0.394 nan 8.310 nan 0.000 0.541 101 P HA -0.133 nan 4.420 nan 0.000 0.215 101 P C 1.487 178.838 177.300 0.086 0.000 1.153 101 P CA 1.386 64.585 63.100 0.165 0.000 0.853 101 P CB 0.037 31.843 31.700 0.176 0.000 0.788 102 E N 0.179 120.420 120.200 0.068 0.000 2.058 102 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 102 E C 1.779 178.380 176.600 0.003 0.000 0.997 102 E CA 1.334 57.753 56.400 0.031 0.000 0.801 102 E CB -0.254 29.465 29.700 0.031 0.000 0.746 102 E HN 0.286 nan 8.360 nan 0.000 0.450 103 E N 0.106 120.319 120.200 0.022 0.000 2.077 103 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 103 E C 2.052 178.554 176.600 -0.163 0.000 0.989 103 E CA 0.851 57.238 56.400 -0.023 0.000 0.800 103 E CB -0.145 29.624 29.700 0.115 0.000 0.746 103 E HN 0.366 nan 8.360 nan 0.000 0.452 104 A N 1.619 124.368 122.820 -0.119 0.000 1.902 104 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 104 A C 2.056 179.521 177.584 -0.199 0.000 1.181 104 A CA 1.306 53.205 52.037 -0.230 0.000 0.623 104 A CB -0.416 18.541 19.000 -0.072 0.000 0.818 104 A HN 0.078 nan 8.150 nan 0.000 0.443 105 R N -0.666 119.775 120.500 -0.098 0.000 2.127 105 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 105 R C 2.097 178.330 176.300 -0.112 0.000 1.134 105 R CA 1.201 57.252 56.100 -0.081 0.000 0.975 105 R CB -0.359 29.920 30.300 -0.034 0.000 0.865 105 R HN 0.514 nan 8.270 nan 0.000 0.447 106 A N -0.081 122.659 122.820 -0.133 0.000 2.218 106 A HA 0.111 4.431 4.320 -0.000 0.000 0.209 106 A C 1.763 179.236 177.584 -0.184 0.000 1.168 106 A CA 0.420 52.377 52.037 -0.132 0.000 0.804 106 A CB 0.164 19.100 19.000 -0.106 0.000 0.834 106 A HN 0.153 nan 8.150 nan 0.000 0.482 107 L N -1.056 119.997 121.223 -0.283 0.000 2.547 107 L HA 0.278 4.618 4.340 -0.000 0.000 0.218 107 L C 0.187 176.927 176.870 -0.216 0.000 1.048 107 L CA -0.142 54.487 54.840 -0.352 0.000 0.859 107 L CB -0.145 41.418 42.059 -0.826 0.000 1.128 107 L HN 0.176 nan 8.230 nan 0.000 0.483 108 L N 0.817 121.887 121.223 -0.256 0.000 2.601 108 L HA -0.099 4.240 4.340 -0.000 0.000 0.277 108 L C 1.489 178.230 176.870 -0.215 0.000 1.219 108 L CA -0.052 54.651 54.840 -0.228 0.000 0.915 108 L CB 0.648 42.534 42.059 -0.289 0.000 1.160 108 L HN 0.169 nan 8.230 nan 0.000 0.494 109 A N 4.449 127.105 122.820 -0.273 0.000 1.930 109 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 109 A C 0.583 177.680 177.584 -0.812 0.000 1.176 109 A CA 0.778 52.461 52.037 -0.591 0.000 0.632 109 A CB -0.074 18.386 19.000 -0.902 0.000 0.819 109 A HN 0.492 nan 8.150 nan 0.000 0.445 110 F N -1.256 118.532 119.950 -0.271 0.000 2.421 110 F HA 0.432 4.958 4.527 -0.000 0.000 0.337 110 F C -1.653 174.033 175.800 -0.190 0.000 1.105 110 F CA -2.285 55.560 58.000 -0.259 0.000 1.049 110 F CB 1.183 39.990 39.000 -0.322 0.000 1.139 110 F HN -0.092 nan 8.300 nan 0.000 0.479 111 P HA -0.172 nan 4.420 nan 0.000 0.216 111 P C 0.865 178.180 177.300 0.024 0.000 1.150 111 P CA 1.500 64.604 63.100 0.007 0.000 0.837 111 P CB 0.238 31.946 31.700 0.014 0.000 0.786 112 E N -0.685 119.535 120.200 0.032 0.000 2.150 112 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 112 E C 1.569 178.168 176.600 -0.002 0.000 0.985 112 E CA 1.115 57.534 56.400 0.032 0.000 0.814 112 E CB -0.959 28.748 29.700 0.011 0.000 0.752 112 E HN 0.316 nan 8.360 nan 0.000 0.466 113 D N 0.051 120.433 120.400 -0.032 0.000 2.194 113 D HA -0.023 4.616 4.640 -0.000 0.000 0.204 113 D C 1.900 178.212 176.300 0.020 0.000 0.964 113 D CA 0.526 54.503 54.000 -0.039 0.000 0.846 113 D CB -0.050 40.660 40.800 -0.151 0.000 0.962 113 D HN 0.174 nan 8.370 nan 0.000 0.490 114 L N 0.575 121.790 121.223 -0.013 0.000 2.093 114 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 114 L C 2.507 179.403 176.870 0.044 0.000 1.085 114 L CA 1.311 56.151 54.840 0.001 0.000 0.755 114 L CB -0.524 41.520 42.059 -0.025 0.000 0.904 114 L HN 0.078 nan 8.230 nan 0.000 0.435 115 G N -0.034 108.798 108.800 0.054 0.000 2.408 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 115 G C 1.563 176.545 174.900 0.138 0.000 1.150 115 G CA 0.568 45.721 45.100 0.090 0.000 0.776 115 G HN 0.216 nan 8.290 nan 0.000 0.542 116 L N 0.261 121.539 121.223 0.092 0.000 2.046 116 L HA 0.086 4.426 4.340 -0.000 0.000 0.208 116 L C 2.508 179.368 176.870 -0.016 0.000 1.077 116 L CA 1.508 56.326 54.840 -0.037 0.000 0.747 116 L CB -0.540 41.279 42.059 -0.399 0.000 0.896 116 L HN 0.187 nan 8.230 nan 0.000 0.432 117 L N -0.358 120.912 121.223 0.079 0.000 2.042 117 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 117 L C 2.418 179.368 176.870 0.132 0.000 1.076 117 L CA 1.781 56.713 54.840 0.154 0.000 0.749 117 L CB -0.843 41.356 42.059 0.233 0.000 0.893 117 L HN 0.321 nan 8.230 nan 0.000 0.432 118 E N -0.454 119.807 120.200 0.102 0.000 2.077 118 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 118 E C 2.329 178.977 176.600 0.080 0.000 0.989 118 E CA 1.585 58.034 56.400 0.083 0.000 0.800 118 E CB -0.612 29.125 29.700 0.061 0.000 0.746 118 E HN 0.465 nan 8.360 nan 0.000 0.452 119 V N 1.619 121.597 119.914 0.107 0.000 2.358 119 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 119 V C 2.457 178.604 176.094 0.088 0.000 1.047 119 V CA 1.622 63.992 62.300 0.117 0.000 1.035 119 V CB -0.861 31.112 31.823 0.250 0.000 0.658 119 V HN 0.232 nan 8.190 nan 0.000 0.452 120 A N -0.001 122.869 122.820 0.084 0.000 1.908 120 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 120 A C 2.215 179.816 177.584 0.028 0.000 1.181 120 A CA 1.860 53.948 52.037 0.086 0.000 0.627 120 A CB -0.568 18.522 19.000 0.151 0.000 0.818 120 A HN 0.506 nan 8.150 nan 0.000 0.445 121 L N -0.674 120.577 121.223 0.048 0.000 2.083 121 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 121 L C 2.537 179.369 176.870 -0.064 0.000 1.083 121 L CA 1.597 56.409 54.840 -0.048 0.000 0.752 121 L CB -0.616 41.467 42.059 0.040 0.000 0.899 121 L HN 0.482 nan 8.230 nan 0.000 0.433 122 E N 0.028 120.219 120.200 -0.014 0.000 2.204 122 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 122 E C 2.014 178.600 176.600 -0.024 0.000 0.989 122 E CA 0.774 57.165 56.400 -0.015 0.000 0.824 122 E CB 0.038 29.742 29.700 0.006 0.000 0.756 122 E HN 0.496 nan 8.360 nan 0.000 0.477 123 R N 0.316 120.802 120.500 -0.022 0.000 2.312 123 R HA 0.122 4.462 4.340 -0.000 0.000 0.205 123 R C 0.290 176.560 176.300 -0.050 0.000 0.904 123 R CA -0.312 55.778 56.100 -0.018 0.000 1.052 123 R CB 0.127 30.437 30.300 0.017 0.000 1.014 123 R HN 0.014 nan 8.270 nan 0.000 0.503 124 L N 3.210 124.361 121.223 -0.121 0.000 2.534 124 L HA 0.157 4.497 4.340 -0.000 0.000 0.271 124 L C -2.367 174.426 176.870 -0.128 0.000 1.178 124 L CA -1.564 53.159 54.840 -0.194 0.000 0.907 124 L CB 0.298 42.086 42.059 -0.452 0.000 1.164 124 L HN -0.117 nan 8.230 nan 0.000 0.482 125 P HA 0.349 nan 4.420 nan 0.000 0.286 125 P C -0.452 176.815 177.300 -0.055 0.000 1.261 125 P CA -0.597 62.472 63.100 -0.050 0.000 0.821 125 P CB 0.951 32.639 31.700 -0.020 0.000 1.013 126 L N 0.000 121.197 121.223 -0.043 0.000 2.949 126 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 126 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