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 3mj7_1_B DATA FIRST_RESID 3 DATA SEQUENCE ITTPEQRIEK AKGETAYLPc KFTLSPEDQG PLDIEWLISP SDNQIVDQVI DATA SEQUENCE ILYSGDKIYD NYYPDLKGRV HFTSNDVKSG DASINVTNLQ LSDIGTYQcK DATA SEQUENCE VKKAPGVANK KFLLTVLVKP SGTRcFVDXX XXXGNDFKLK cEPKEGSLPL DATA SEQUENCE QFEWQKXXXX XXMPTPWLAE MTSPVISVKN XXXXXXXXYS cTVQNRVGSD DATA SEQUENCE QcMLRLDV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.109 176.117 -0.014 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 3 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 4 T N 2.420 116.964 114.554 -0.017 0.000 2.742 4 T HA 0.792 5.141 4.350 -0.002 0.000 0.282 4 T C -0.916 173.769 174.700 -0.025 0.000 1.025 4 T CA -0.218 61.868 62.100 -0.022 0.000 1.020 4 T CB 2.115 70.968 68.868 -0.026 0.000 1.317 4 T HN 0.752 nan 8.240 nan 0.000 0.538 5 T N 1.515 116.048 114.554 -0.034 0.000 2.824 5 T HA 0.778 5.127 4.350 -0.002 0.000 0.282 5 T C -2.520 172.148 174.700 -0.054 0.000 0.993 5 T CA -1.201 60.874 62.100 -0.041 0.000 0.967 5 T CB 0.851 69.692 68.868 -0.045 0.000 0.960 5 T HN 0.504 nan 8.240 nan 0.000 0.441 6 P HA 0.358 nan 4.420 nan 0.000 0.288 6 P C -0.760 176.486 177.300 -0.090 0.000 1.291 6 P CA -0.659 62.408 63.100 -0.055 0.000 0.766 6 P CB 0.234 31.912 31.700 -0.035 0.000 1.242 7 E N -0.294 119.857 120.200 -0.081 0.000 2.089 7 E HA 0.181 4.529 4.350 -0.002 0.000 0.284 7 E C -0.433 176.104 176.600 -0.105 0.000 1.023 7 E CA -0.279 56.049 56.400 -0.120 0.000 0.819 7 E CB -0.098 29.567 29.700 -0.058 0.000 1.076 7 E HN 0.194 nan 8.360 nan 0.000 0.396 8 Q N 2.743 122.419 119.800 -0.207 0.000 2.304 8 Q HA -0.051 4.287 4.340 -0.002 0.000 0.315 8 Q C -0.183 175.862 176.000 0.075 0.000 1.075 8 Q CA 0.745 56.503 55.803 -0.074 0.000 0.988 8 Q CB 0.490 29.169 28.738 -0.098 0.000 1.146 8 Q HN 0.315 nan 8.270 nan 0.000 0.383 9 R N 2.678 123.229 120.500 0.086 0.000 2.207 9 R HA 0.373 4.712 4.340 -0.002 0.000 0.334 9 R C -0.641 175.728 176.300 0.115 0.000 1.013 9 R CA -0.610 55.550 56.100 0.100 0.000 0.858 9 R CB 0.759 31.096 30.300 0.062 0.000 1.094 9 R HN 0.408 nan 8.270 nan 0.000 0.457 10 I N 2.607 123.253 120.570 0.127 0.000 2.382 10 I HA 0.236 4.405 4.170 -0.002 0.000 0.286 10 I C 0.087 176.235 176.117 0.052 0.000 1.002 10 I CA -0.734 60.618 61.300 0.086 0.000 1.135 10 I CB 1.494 39.531 38.000 0.063 0.000 1.288 10 I HN 0.602 nan 8.210 nan 0.000 0.448 11 E N 6.141 126.365 120.200 0.039 0.000 2.133 11 E HA 0.435 4.783 4.350 -0.002 0.000 0.274 11 E C -0.890 175.718 176.600 0.013 0.000 0.930 11 E CA -0.614 55.802 56.400 0.027 0.000 0.770 11 E CB 1.150 30.867 29.700 0.027 0.000 1.104 11 E HN 0.287 nan 8.360 nan 0.000 0.403 12 K N 1.358 121.761 120.400 0.005 0.000 2.444 12 K HA 0.623 4.942 4.320 -0.002 0.000 0.252 12 K C -0.822 175.777 176.600 -0.002 0.000 0.993 12 K CA -0.858 55.426 56.287 -0.004 0.000 0.847 12 K CB 1.884 34.371 32.500 -0.021 0.000 1.340 12 K HN 0.536 nan 8.250 nan 0.000 0.446 13 A N 0.874 123.690 122.820 -0.006 0.000 2.252 13 A HA 0.393 4.712 4.320 -0.002 0.000 0.305 13 A C 0.088 177.668 177.584 -0.005 0.000 1.097 13 A CA -0.312 51.722 52.037 -0.005 0.000 0.849 13 A CB 0.389 19.384 19.000 -0.008 0.000 1.142 13 A HN 0.627 nan 8.150 nan 0.000 0.499 14 K N -0.637 119.762 120.400 -0.002 0.000 2.230 14 K HA 0.352 4.671 4.320 -0.002 0.000 0.253 14 K C 1.142 177.740 176.600 -0.004 0.000 1.008 14 K CA 0.922 57.209 56.287 0.001 0.000 0.910 14 K CB 0.045 32.548 32.500 0.004 0.000 0.994 14 K HN 1.636 nan 8.250 nan 0.000 0.495 15 G N 0.855 109.654 108.800 -0.002 0.000 2.196 15 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.268 15 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.268 15 G C 0.083 174.977 174.900 -0.010 0.000 0.975 15 G CA 1.180 46.278 45.100 -0.004 0.000 0.648 15 G HN 0.807 nan 8.290 nan 0.000 0.538 16 E N -0.965 119.226 120.200 -0.016 0.000 2.586 16 E HA 0.720 5.069 4.350 -0.002 0.000 0.232 16 E C -0.873 175.707 176.600 -0.033 0.000 0.854 16 E CA -0.578 55.808 56.400 -0.023 0.000 0.938 16 E CB 1.027 30.714 29.700 -0.022 0.000 1.518 16 E HN 0.056 nan 8.360 nan 0.000 0.400 17 T N 0.299 114.830 114.554 -0.039 0.000 2.812 17 T HA 0.591 4.940 4.350 -0.002 0.000 0.282 17 T C -0.841 173.825 174.700 -0.058 0.000 0.990 17 T CA -0.491 61.578 62.100 -0.051 0.000 0.960 17 T CB 1.290 70.132 68.868 -0.044 0.000 0.948 17 T HN 0.601 nan 8.240 nan 0.000 0.438 18 A N 3.076 125.835 122.820 -0.102 0.000 2.290 18 A HA 0.619 4.938 4.320 -0.002 0.000 0.310 18 A C -1.120 176.391 177.584 -0.122 0.000 1.202 18 A CA -0.504 51.455 52.037 -0.132 0.000 0.837 18 A CB 0.258 19.116 19.000 -0.238 0.000 1.139 18 A HN 0.833 nan 8.150 nan 0.000 0.509 19 Y N 3.406 123.581 120.300 -0.208 0.000 2.369 19 Y HA 0.567 5.116 4.550 -0.002 0.000 0.337 19 Y C -1.015 174.717 175.900 -0.281 0.000 0.961 19 Y CA -0.922 57.050 58.100 -0.213 0.000 1.186 19 Y CB 0.817 39.201 38.460 -0.126 0.000 1.139 19 Y HN 0.513 nan 8.280 nan 0.000 0.494 20 L N 9.989 130.665 121.223 -0.911 0.000 2.295 20 L HA 0.450 4.789 4.340 -0.002 0.000 0.281 20 L C -2.384 173.927 176.870 -0.931 0.000 1.018 20 L CA -2.077 52.115 54.840 -1.080 0.000 0.841 20 L CB 1.519 42.932 42.059 -1.076 0.000 1.218 20 L HN 0.522 nan 8.230 nan 0.000 0.424 21 P HA 0.061 nan 4.420 nan 0.000 0.281 21 P C -0.670 176.744 177.300 0.190 0.000 1.252 21 P CA -0.335 62.611 63.100 -0.256 0.000 0.778 21 P CB 1.491 33.155 31.700 -0.060 0.000 0.895 22 c N 5.463 124.205 118.600 0.236 0.000 3.452 22 c HA 0.311 4.879 4.570 -0.002 0.000 0.251 22 c C -0.190 174.066 174.090 0.276 0.000 1.160 22 c CA -0.606 55.907 56.329 0.308 0.000 1.328 22 c CB -0.582 42.152 42.510 0.373 0.000 1.819 22 c HN 0.481 nan 8.230 nan 0.000 0.543 23 K N 3.039 123.554 120.400 0.192 0.000 2.156 23 K HA 0.736 5.055 4.320 -0.002 0.000 0.271 23 K C -0.618 176.062 176.600 0.133 0.000 0.995 23 K CA -0.209 56.132 56.287 0.090 0.000 0.890 23 K CB 1.341 33.862 32.500 0.034 0.000 1.073 23 K HN 0.592 nan 8.250 nan 0.000 0.454 24 F N -1.748 118.215 119.950 0.022 0.000 2.599 24 F HA 0.529 5.055 4.527 -0.001 0.000 0.311 24 F C -0.787 175.012 175.800 -0.001 0.000 1.076 24 F CA -0.937 57.065 58.000 0.004 0.000 0.937 24 F CB 1.632 40.626 39.000 -0.011 0.000 1.282 24 F HN 0.166 nan 8.300 nan 0.000 0.460 25 T N 4.226 118.899 114.554 0.199 0.000 2.815 25 T HA 0.501 4.849 4.350 -0.002 0.000 0.289 25 T C -0.242 174.567 174.700 0.182 0.000 1.000 25 T CA -0.486 61.681 62.100 0.112 0.000 0.958 25 T CB 0.908 69.806 68.868 0.050 0.000 0.944 25 T HN 0.588 nan 8.240 nan 0.000 0.442 26 L N 2.356 123.698 121.223 0.198 0.000 2.439 26 L HA 0.381 4.720 4.340 -0.002 0.000 0.269 26 L C 0.786 177.702 176.870 0.078 0.000 1.179 26 L CA -0.248 54.682 54.840 0.150 0.000 0.828 26 L CB 0.715 42.866 42.059 0.154 0.000 1.106 26 L HN 0.575 nan 8.230 nan 0.000 0.467 27 S N 2.032 117.765 115.700 0.054 0.000 2.593 27 S HA 0.329 4.798 4.470 -0.002 0.000 0.297 27 S C -1.716 172.901 174.600 0.028 0.000 1.112 27 S CA -1.102 57.119 58.200 0.034 0.000 1.043 27 S CB 1.863 65.078 63.200 0.025 0.000 1.054 27 S HN 0.414 nan 8.310 nan 0.000 0.516 28 P HA -0.142 nan 4.420 nan 0.000 0.217 28 P C 0.664 177.973 177.300 0.015 0.000 1.148 28 P CA 1.193 64.304 63.100 0.018 0.000 0.828 28 P CB 0.095 31.804 31.700 0.014 0.000 0.783 29 E N -0.590 119.617 120.200 0.012 0.000 2.153 29 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 29 E C 0.379 176.984 176.600 0.009 0.000 0.988 29 E CA 0.846 57.251 56.400 0.008 0.000 0.811 29 E CB -0.869 28.833 29.700 0.005 0.000 0.746 29 E HN 0.324 nan 8.360 nan 0.000 0.466 30 D N 1.033 121.440 120.400 0.012 0.000 2.441 30 D HA 0.012 4.651 4.640 -0.002 0.000 0.243 30 D C 0.354 176.663 176.300 0.014 0.000 1.257 30 D CA 0.315 54.320 54.000 0.009 0.000 1.027 30 D CB 0.940 41.746 40.800 0.011 0.000 1.084 30 D HN 0.031 nan 8.370 nan 0.000 0.514 31 Q N 0.513 120.319 119.800 0.010 0.000 2.280 31 Q HA 0.215 4.554 4.340 -0.002 0.000 0.244 31 Q C 1.063 177.071 176.000 0.015 0.000 0.847 31 Q CA -0.104 55.708 55.803 0.015 0.000 0.945 31 Q CB 0.844 29.589 28.738 0.013 0.000 1.115 31 Q HN 0.477 nan 8.270 nan 0.000 0.513 32 G N 1.063 109.868 108.800 0.008 0.000 2.631 32 G HA2 0.258 4.217 3.960 -0.002 0.000 0.271 32 G HA3 0.258 4.217 3.960 -0.002 0.000 0.271 32 G C -2.381 172.529 174.900 0.017 0.000 1.302 32 G CA -0.899 44.207 45.100 0.009 0.000 1.002 32 G HN 0.044 nan 8.290 nan 0.000 0.519 33 P HA 0.162 nan 4.420 nan 0.000 0.271 33 P C -0.087 177.235 177.300 0.038 0.000 1.220 33 P CA -0.457 62.665 63.100 0.038 0.000 0.768 33 P CB 0.866 32.590 31.700 0.039 0.000 0.848 34 L N 3.608 124.868 121.223 0.062 0.000 2.453 34 L HA 0.355 4.694 4.340 -0.002 0.000 0.272 34 L C -0.014 176.922 176.870 0.110 0.000 1.182 34 L CA 1.004 55.876 54.840 0.054 0.000 0.858 34 L CB 0.011 42.121 42.059 0.085 0.000 1.120 34 L HN 0.316 nan 8.230 nan 0.000 0.474 35 D N 4.969 125.400 120.400 0.051 0.000 2.861 35 D HA 0.329 4.968 4.640 -0.002 0.000 0.216 35 D C -1.382 174.952 176.300 0.057 0.000 1.323 35 D CA -0.246 53.821 54.000 0.112 0.000 0.917 35 D CB 1.088 41.929 40.800 0.070 0.000 1.582 35 D HN 0.459 nan 8.370 nan 0.000 0.576 36 I N 2.065 122.738 120.570 0.172 0.000 2.530 36 I HA 0.436 4.604 4.170 -0.002 0.000 0.297 36 I C -0.068 176.199 176.117 0.250 0.000 1.011 36 I CA -0.620 60.769 61.300 0.149 0.000 1.107 36 I CB 2.251 40.378 38.000 0.212 0.000 1.285 36 I HN 0.224 nan 8.210 nan 0.000 0.436 37 E N 4.755 125.025 120.200 0.118 0.000 2.317 37 E HA 0.270 4.619 4.350 -0.002 0.000 0.270 37 E C -2.017 174.607 176.600 0.040 0.000 0.899 37 E CA -0.581 55.902 56.400 0.138 0.000 0.814 37 E CB 1.153 30.890 29.700 0.062 0.000 1.296 37 E HN 0.429 nan 8.360 nan 0.000 0.404 38 W N 4.957 126.317 121.300 0.099 0.000 2.351 38 W HA 0.424 5.082 4.660 -0.003 0.000 0.311 38 W C -0.367 176.159 176.519 0.012 0.000 1.168 38 W CA -0.309 57.069 57.345 0.055 0.000 1.200 38 W CB 0.802 30.270 29.460 0.013 0.000 1.221 38 W HN 0.324 nan 8.180 nan 0.000 0.519 39 L N 5.607 126.947 121.223 0.196 0.000 2.362 39 L HA 0.545 4.884 4.340 -0.002 0.000 0.275 39 L C -0.301 176.552 176.870 -0.029 0.000 0.998 39 L CA -1.060 53.812 54.840 0.054 0.000 0.820 39 L CB 1.703 43.758 42.059 -0.006 0.000 1.270 39 L HN 0.366 nan 8.230 nan 0.000 0.415 40 I N 1.405 121.862 120.570 -0.190 0.000 2.392 40 I HA 0.305 4.474 4.170 -0.002 0.000 0.295 40 I C -0.130 175.817 176.117 -0.284 0.000 0.985 40 I CA 0.080 61.101 61.300 -0.466 0.000 1.221 40 I CB 1.831 39.433 38.000 -0.664 0.000 1.366 40 I HN 0.542 nan 8.210 nan 0.000 0.467 41 S N 8.504 124.021 115.700 -0.305 0.000 2.269 41 S HA 0.482 4.951 4.470 -0.002 0.000 0.194 41 S C -2.488 172.044 174.600 -0.113 0.000 1.547 41 S CA -1.575 56.539 58.200 -0.144 0.000 1.186 41 S CB 0.425 63.566 63.200 -0.098 0.000 1.069 41 S HN 0.371 nan 8.310 nan 0.000 0.473 42 P HA 0.106 nan 4.420 nan 0.000 0.262 42 P C 0.344 177.646 177.300 0.004 0.000 1.182 42 P CA 0.603 63.701 63.100 -0.003 0.000 0.761 42 P CB 0.446 32.183 31.700 0.062 0.000 0.795 43 S N 1.856 117.564 115.700 0.015 0.000 3.270 43 S HA -0.253 4.216 4.470 -0.002 0.000 0.330 43 S C 0.584 175.190 174.600 0.011 0.000 1.222 43 S CA 1.422 59.634 58.200 0.020 0.000 0.971 43 S CB -1.775 61.439 63.200 0.023 0.000 1.007 43 S HN 0.740 nan 8.310 nan 0.000 0.614 44 D N -1.069 119.329 120.400 -0.003 0.000 3.046 44 D HA -0.211 4.428 4.640 -0.002 0.000 0.210 44 D C 0.081 176.378 176.300 -0.006 0.000 1.124 44 D CA 1.529 55.525 54.000 -0.006 0.000 0.986 44 D CB -2.309 38.495 40.800 0.007 0.000 1.118 44 D HN 1.082 nan 8.370 nan 0.000 0.416 45 N N 0.291 118.989 118.700 -0.004 0.000 2.359 45 N HA 0.004 4.743 4.740 -0.002 0.000 0.261 45 N C 0.539 176.044 175.510 -0.008 0.000 1.267 45 N CA 0.347 53.395 53.050 -0.003 0.000 0.864 45 N CB 0.430 38.917 38.487 0.000 0.000 1.063 45 N HN 0.198 nan 8.380 nan 0.000 0.474 46 Q N 2.045 121.840 119.800 -0.008 0.000 2.280 46 Q HA 0.225 4.564 4.340 -0.002 0.000 0.202 46 Q C 0.727 176.719 176.000 -0.012 0.000 0.903 46 Q CA 0.169 55.965 55.803 -0.011 0.000 0.948 46 Q CB 0.141 28.874 28.738 -0.009 0.000 1.058 46 Q HN 0.778 nan 8.270 nan 0.000 0.493 47 I N -1.068 119.496 120.570 -0.011 0.000 3.265 47 I HA 0.045 4.214 4.170 -0.002 0.000 0.282 47 I C 0.063 176.172 176.117 -0.013 0.000 1.207 47 I CA 0.312 61.605 61.300 -0.011 0.000 1.449 47 I CB 1.026 39.021 38.000 -0.008 0.000 1.121 47 I HN -0.145 nan 8.210 nan 0.000 0.442 48 V N 0.625 120.531 119.914 -0.013 0.000 2.851 48 V HA 0.389 4.508 4.120 -0.002 0.000 0.307 48 V C -1.496 174.588 176.094 -0.016 0.000 1.129 48 V CA -0.934 61.358 62.300 -0.013 0.000 0.932 48 V CB 2.396 34.215 31.823 -0.007 0.000 1.024 48 V HN -0.038 nan 8.190 nan 0.000 0.426 49 D N 2.032 122.419 120.400 -0.021 0.000 2.374 49 D HA 0.629 5.268 4.640 -0.002 0.000 0.239 49 D C -0.723 175.568 176.300 -0.015 0.000 0.991 49 D CA -0.510 53.473 54.000 -0.028 0.000 0.960 49 D CB 2.319 43.094 40.800 -0.042 0.000 1.284 49 D HN 0.508 nan 8.370 nan 0.000 0.512 50 Q N 0.156 119.951 119.800 -0.009 0.000 2.375 50 Q HA 0.475 4.814 4.340 -0.002 0.000 0.271 50 Q C -0.999 174.992 176.000 -0.015 0.000 1.074 50 Q CA -0.961 54.857 55.803 0.026 0.000 0.808 50 Q CB 2.897 31.750 28.738 0.191 0.000 1.327 50 Q HN 0.168 nan 8.270 nan 0.000 0.441 51 V N 4.617 124.502 119.914 -0.048 0.000 2.555 51 V HA 0.060 4.179 4.120 -0.002 0.000 0.286 51 V C 1.128 177.278 176.094 0.094 0.000 1.044 51 V CA 0.463 62.733 62.300 -0.050 0.000 1.026 51 V CB 0.397 32.055 31.823 -0.275 0.000 0.981 51 V HN 0.777 nan 8.190 nan 0.000 0.480 52 I N 3.321 123.976 120.570 0.141 0.000 2.900 52 I HA 0.449 4.618 4.170 -0.002 0.000 0.251 52 I C 0.632 176.908 176.117 0.264 0.000 1.102 52 I CA 0.749 62.142 61.300 0.156 0.000 1.457 52 I CB 0.593 38.557 38.000 -0.059 0.000 1.285 52 I HN 0.446 nan 8.210 nan 0.000 0.459 53 I N 1.522 122.228 120.570 0.226 0.000 2.730 53 I HA 0.518 4.686 4.170 -0.002 0.000 0.298 53 I C -1.833 174.529 176.117 0.407 0.000 1.089 53 I CA -1.013 60.419 61.300 0.221 0.000 1.041 53 I CB 2.764 40.685 38.000 -0.132 0.000 1.235 53 I HN 0.225 nan 8.210 nan 0.000 0.423 54 L N 7.306 128.831 121.223 0.504 0.000 2.422 54 L HA 0.534 4.873 4.340 -0.002 0.000 0.264 54 L C -2.154 175.112 176.870 0.661 0.000 0.984 54 L CA -0.417 54.751 54.840 0.547 0.000 0.819 54 L CB 1.864 44.201 42.059 0.463 0.000 1.330 54 L HN 0.521 nan 8.230 nan 0.000 0.410 55 Y N 3.561 124.132 120.300 0.452 0.000 2.326 55 Y HA 0.749 5.298 4.550 -0.002 0.000 0.331 55 Y C -0.732 175.312 175.900 0.240 0.000 0.962 55 Y CA 0.030 58.327 58.100 0.329 0.000 1.167 55 Y CB 1.554 40.120 38.460 0.176 0.000 1.148 55 Y HN 0.801 nan 8.280 nan 0.000 0.463 56 S N 3.632 119.360 115.700 0.046 0.000 2.556 56 S HA 0.492 4.960 4.470 -0.002 0.000 0.280 56 S C 0.070 174.690 174.600 0.032 0.000 1.141 56 S CA -0.018 58.246 58.200 0.105 0.000 0.883 56 S CB 0.729 64.036 63.200 0.179 0.000 1.103 56 S HN 1.793 nan 8.310 nan 0.000 0.453 57 G N 3.241 112.056 108.800 0.024 0.000 2.225 57 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.267 57 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.267 57 G C 0.259 175.113 174.900 -0.076 0.000 1.024 57 G CA 0.885 45.990 45.100 0.008 0.000 0.784 57 G HN 1.559 nan 8.290 nan 0.000 0.507 58 D N -0.990 119.305 120.400 -0.175 0.000 2.686 58 D HA -0.163 4.476 4.640 -0.002 0.000 0.235 58 D C 0.297 176.361 176.300 -0.394 0.000 1.160 58 D CA 1.968 55.775 54.000 -0.322 0.000 0.645 58 D CB -0.734 40.038 40.800 -0.047 0.000 1.039 58 D HN 0.817 nan 8.370 nan 0.000 0.423 59 K N 0.402 120.505 120.400 -0.494 0.000 2.482 59 K HA 0.449 4.768 4.320 -0.002 0.000 0.251 59 K C 0.323 176.606 176.600 -0.528 0.000 0.936 59 K CA -0.886 55.135 56.287 -0.444 0.000 0.791 59 K CB 1.872 34.154 32.500 -0.363 0.000 1.213 59 K HN 0.034 nan 8.250 nan 0.000 0.428 60 I N 2.223 122.555 120.570 -0.397 0.000 2.720 60 I HA 0.179 4.348 4.170 -0.002 0.000 0.287 60 I C -0.721 175.168 176.117 -0.381 0.000 1.090 60 I CA -0.294 60.928 61.300 -0.131 0.000 1.384 60 I CB 0.393 38.468 38.000 0.125 0.000 1.420 60 I HN 0.450 nan 8.210 nan 0.000 0.575 61 Y N 2.608 122.953 120.300 0.074 0.000 2.354 61 Y HA 0.192 4.742 4.550 -0.000 0.000 0.330 61 Y C 0.065 175.873 175.900 -0.153 0.000 1.011 61 Y CA -0.980 57.077 58.100 -0.070 0.000 1.099 61 Y CB 1.218 39.632 38.460 -0.077 0.000 1.179 61 Y HN 0.545 nan 8.280 nan 0.000 0.442 62 D N -0.088 120.249 120.400 -0.105 0.000 2.462 62 D HA 0.023 4.662 4.640 -0.002 0.000 0.221 62 D C 0.647 176.795 176.300 -0.253 0.000 1.173 62 D CA 0.094 53.992 54.000 -0.170 0.000 0.831 62 D CB 0.125 40.815 40.800 -0.183 0.000 1.001 62 D HN 0.451 nan 8.370 nan 0.000 0.499 63 N N 0.198 118.600 118.700 -0.497 0.000 2.520 63 N HA -0.085 4.654 4.740 -0.002 0.000 0.185 63 N C -0.515 174.788 175.510 -0.345 0.000 1.068 63 N CA 0.694 53.477 53.050 -0.445 0.000 0.911 63 N CB -0.004 38.224 38.487 -0.432 0.000 0.961 63 N HN 0.344 nan 8.380 nan 0.000 0.446 64 Y N -3.404 116.952 120.300 0.094 0.000 2.693 64 Y HA 0.431 4.980 4.550 -0.002 0.000 0.331 64 Y C -0.477 175.529 175.900 0.177 0.000 1.092 64 Y CA -1.898 56.264 58.100 0.103 0.000 1.131 64 Y CB -0.036 38.480 38.460 0.094 0.000 1.318 64 Y HN -0.040 nan 8.280 nan 0.000 0.510 65 Y N 0.768 121.198 120.300 0.216 0.000 2.973 65 Y HA -0.142 4.407 4.550 -0.002 0.000 0.153 65 Y C -2.201 173.741 175.900 0.070 0.000 1.748 65 Y CA -0.864 57.303 58.100 0.112 0.000 0.920 65 Y CB -0.780 37.744 38.460 0.107 0.000 1.478 65 Y HN 0.497 nan 8.280 nan 0.000 0.366 66 P HA -0.233 nan 4.420 nan 0.000 0.219 66 P C 1.553 178.853 177.300 -0.000 0.000 1.144 66 P CA 1.971 65.071 63.100 -0.000 0.000 0.806 66 P CB 0.139 31.815 31.700 -0.040 0.000 0.771 67 D N -0.383 119.975 120.400 -0.070 0.000 2.144 67 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 67 D C 1.346 177.747 176.300 0.168 0.000 0.978 67 D CA 0.956 54.967 54.000 0.019 0.000 0.833 67 D CB -0.177 40.592 40.800 -0.051 0.000 0.961 67 D HN 0.197 nan 8.370 nan 0.000 0.470 68 L N 0.528 121.936 121.223 0.309 0.000 2.653 68 L HA 0.126 4.464 4.340 -0.002 0.000 0.231 68 L C 0.919 177.852 176.870 0.105 0.000 1.153 68 L CA -0.295 54.675 54.840 0.217 0.000 0.933 68 L CB 0.087 42.278 42.059 0.220 0.000 1.175 68 L HN -0.142 nan 8.230 nan 0.000 0.473 69 K N 1.287 121.740 120.400 0.089 0.000 2.367 69 K HA 0.073 4.392 4.320 -0.002 0.000 0.275 69 K C 1.086 177.704 176.600 0.030 0.000 1.125 69 K CA 0.987 57.298 56.287 0.040 0.000 1.133 69 K CB -0.116 32.403 32.500 0.032 0.000 0.875 69 K HN 0.298 nan 8.250 nan 0.000 0.467 70 G N 4.065 112.870 108.800 0.009 0.000 2.157 70 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.239 70 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.239 70 G C 0.622 175.578 174.900 0.094 0.000 0.982 70 G CA 0.211 45.345 45.100 0.056 0.000 0.650 70 G HN 0.722 nan 8.290 nan 0.000 0.527 71 R N -0.949 119.575 120.500 0.041 0.000 2.437 71 R HA 0.459 4.797 4.340 -0.002 0.000 0.257 71 R C 0.198 176.509 176.300 0.019 0.000 0.927 71 R CA 0.524 56.654 56.100 0.050 0.000 1.078 71 R CB 1.499 31.821 30.300 0.036 0.000 1.161 71 R HN 0.427 nan 8.270 nan 0.000 0.529 72 V N 1.575 121.441 119.914 -0.080 0.000 2.588 72 V HA 0.427 4.546 4.120 -0.002 0.000 0.304 72 V C -1.372 174.498 176.094 -0.372 0.000 1.042 72 V CA -0.602 61.588 62.300 -0.184 0.000 0.877 72 V CB 1.896 33.573 31.823 -0.244 0.000 0.996 72 V HN 0.214 nan 8.190 nan 0.000 0.425 73 H N 4.948 123.884 119.070 -0.224 0.000 2.974 73 H HA 0.359 4.915 4.556 -0.001 0.000 0.366 73 H C -1.224 173.987 175.328 -0.196 0.000 1.155 73 H CA -0.419 55.529 56.048 -0.168 0.000 1.186 73 H CB 1.792 31.523 29.762 -0.051 0.000 1.799 73 H HN 0.588 nan 8.280 nan 0.000 0.541 74 F N 2.111 122.108 119.950 0.080 0.000 2.571 74 F HA -0.082 4.444 4.527 -0.002 0.000 0.384 74 F C 2.127 177.980 175.800 0.088 0.000 1.058 74 F CA 0.292 58.337 58.000 0.074 0.000 1.200 74 F CB 0.767 39.846 39.000 0.133 0.000 1.077 74 F HN 0.587 nan 8.300 nan 0.000 0.558 75 T N -0.663 114.048 114.554 0.261 0.000 2.643 75 T HA -0.170 4.179 4.350 -0.002 0.000 0.264 75 T C 1.397 176.195 174.700 0.163 0.000 1.045 75 T CA 0.884 63.096 62.100 0.188 0.000 1.155 75 T CB -0.576 68.435 68.868 0.238 0.000 0.863 75 T HN 0.517 nan 8.240 nan 0.000 0.420 76 S N 1.334 117.140 115.700 0.177 0.000 2.560 76 S HA -0.009 4.460 4.470 -0.002 0.000 0.276 76 S C 1.248 175.900 174.600 0.086 0.000 1.350 76 S CA -0.287 57.974 58.200 0.101 0.000 1.024 76 S CB 0.027 63.265 63.200 0.063 0.000 0.864 76 S HN 0.511 nan 8.310 nan 0.000 0.536 77 N N 1.793 120.520 118.700 0.044 0.000 2.176 77 N HA -0.025 4.713 4.740 -0.002 0.000 0.187 77 N C -0.154 175.369 175.510 0.021 0.000 1.043 77 N CA 0.519 53.592 53.050 0.038 0.000 0.851 77 N CB -0.436 38.064 38.487 0.021 0.000 1.018 77 N HN 0.655 nan 8.380 nan 0.000 0.436 78 D N 1.456 121.853 120.400 -0.005 0.000 2.500 78 D HA 0.186 4.825 4.640 -0.002 0.000 0.219 78 D C 0.922 177.173 176.300 -0.082 0.000 1.137 78 D CA -0.251 53.734 54.000 -0.025 0.000 0.946 78 D CB 0.829 41.616 40.800 -0.021 0.000 1.022 78 D HN -0.199 nan 8.370 nan 0.000 0.518 79 V N 3.710 123.538 119.914 -0.142 0.000 2.490 79 V HA -0.215 3.904 4.120 -0.002 0.000 0.250 79 V C 2.227 178.191 176.094 -0.217 0.000 1.061 79 V CA 1.541 63.676 62.300 -0.275 0.000 1.064 79 V CB -0.219 31.211 31.823 -0.655 0.000 0.670 79 V HN 0.499 nan 8.190 nan 0.000 0.461 80 K N 0.790 121.095 120.400 -0.158 0.000 2.147 80 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 80 K C 2.143 178.713 176.600 -0.050 0.000 1.049 80 K CA 1.519 57.797 56.287 -0.015 0.000 0.936 80 K CB -0.358 32.164 32.500 0.036 0.000 0.722 80 K HN 0.638 nan 8.250 nan 0.000 0.446 81 S N 0.005 115.634 115.700 -0.118 0.000 2.571 81 S HA -0.057 4.412 4.470 -0.002 0.000 0.245 81 S C 1.242 175.659 174.600 -0.305 0.000 0.976 81 S CA 0.789 58.902 58.200 -0.145 0.000 0.954 81 S CB -0.286 62.848 63.200 -0.110 0.000 0.756 81 S HN 0.465 nan 8.310 nan 0.000 0.535 82 G N 0.141 108.567 108.800 -0.624 0.000 2.155 82 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.135 82 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.135 82 G C -0.644 173.557 174.900 -1.165 0.000 1.023 82 G CA -0.066 44.195 45.100 -1.398 0.000 0.688 82 G HN 0.585 nan 8.290 nan 0.000 0.499 83 D N -0.179 119.820 120.400 -0.669 0.000 2.686 83 D HA 0.659 5.298 4.640 -0.002 0.000 0.249 83 D C 0.628 176.960 176.300 0.053 0.000 1.260 83 D CA 0.237 54.116 54.000 -0.203 0.000 0.910 83 D CB 1.339 42.086 40.800 -0.089 0.000 1.323 83 D HN 0.454 nan 8.370 nan 0.000 0.561 84 A N 2.559 125.551 122.820 0.286 0.000 2.470 84 A HA 0.260 4.579 4.320 -0.002 0.000 0.251 84 A C 0.678 178.683 177.584 0.702 0.000 1.245 84 A CA -0.193 52.135 52.037 0.484 0.000 0.932 84 A CB 0.185 19.490 19.000 0.508 0.000 1.037 84 A HN 0.396 nan 8.150 nan 0.000 0.522 85 S N 0.675 116.643 115.700 0.448 0.000 2.566 85 S HA 0.406 4.875 4.470 -0.002 0.000 0.280 85 S C 0.208 174.936 174.600 0.214 0.000 1.343 85 S CA 0.475 58.854 58.200 0.299 0.000 1.036 85 S CB 0.276 63.557 63.200 0.135 0.000 0.866 85 S HN 0.667 nan 8.310 nan 0.000 0.526 86 I N -0.948 119.496 120.570 -0.210 0.000 2.934 86 I HA 0.678 4.847 4.170 -0.002 0.000 0.306 86 I C -1.094 174.826 176.117 -0.329 0.000 1.110 86 I CA -1.168 59.884 61.300 -0.413 0.000 1.019 86 I CB 2.074 39.437 38.000 -1.061 0.000 1.227 86 I HN 0.236 nan 8.210 nan 0.000 0.434 87 N N 2.387 120.965 118.700 -0.205 0.000 2.362 87 N HA 0.598 5.337 4.740 -0.002 0.000 0.298 87 N C -1.189 174.197 175.510 -0.208 0.000 1.048 87 N CA -0.456 52.512 53.050 -0.137 0.000 0.858 87 N CB 2.514 40.992 38.487 -0.015 0.000 1.218 87 N HN 0.477 nan 8.380 nan 0.000 0.488 88 V N 1.586 121.368 119.914 -0.220 0.000 2.357 88 V HA 0.449 4.568 4.120 -0.002 0.000 0.284 88 V C 0.269 176.297 176.094 -0.109 0.000 1.018 88 V CA -0.746 61.435 62.300 -0.198 0.000 0.841 88 V CB 1.071 32.716 31.823 -0.296 0.000 0.991 88 V HN 0.796 nan 8.190 nan 0.000 0.437 89 T N 1.106 115.627 114.554 -0.054 0.000 2.929 89 T HA 0.438 4.787 4.350 -0.002 0.000 0.284 89 T C 0.309 175.000 174.700 -0.014 0.000 1.014 89 T CA -0.587 61.497 62.100 -0.026 0.000 1.051 89 T CB 0.995 69.863 68.868 0.000 0.000 1.028 89 T HN 0.806 nan 8.240 nan 0.000 0.485 90 N N 0.936 119.628 118.700 -0.014 0.000 2.641 90 N HA -0.138 4.601 4.740 -0.002 0.000 0.267 90 N C -0.764 174.745 175.510 -0.000 0.000 1.087 90 N CA -0.239 52.809 53.050 -0.004 0.000 0.731 90 N CB -0.772 37.718 38.487 0.006 0.000 0.886 90 N HN 0.643 nan 8.380 nan 0.000 0.547 91 L N 1.809 123.026 121.223 -0.010 0.000 2.455 91 L HA 0.067 4.406 4.340 -0.002 0.000 0.272 91 L C 0.693 177.571 176.870 0.012 0.000 1.174 91 L CA 0.413 55.250 54.840 -0.005 0.000 0.869 91 L CB 0.747 42.793 42.059 -0.022 0.000 1.130 91 L HN 0.382 nan 8.230 nan 0.000 0.474 92 Q N 2.964 122.782 119.800 0.029 0.000 2.552 92 Q HA 0.346 4.685 4.340 -0.002 0.000 0.289 92 Q C 0.654 176.684 176.000 0.049 0.000 1.097 92 Q CA -0.846 54.979 55.803 0.037 0.000 0.812 92 Q CB 1.556 30.320 28.738 0.043 0.000 1.460 92 Q HN 0.552 nan 8.270 nan 0.000 0.452 93 L N 0.775 122.026 121.223 0.047 0.000 2.291 93 L HA -0.117 4.222 4.340 -0.002 0.000 0.214 93 L C 1.854 178.764 176.870 0.067 0.000 1.120 93 L CA 1.332 56.202 54.840 0.051 0.000 0.799 93 L CB -0.170 41.913 42.059 0.041 0.000 0.925 93 L HN 0.638 nan 8.230 nan 0.000 0.446 94 S N -2.193 113.552 115.700 0.075 0.000 2.522 94 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 94 S C 1.101 175.782 174.600 0.136 0.000 0.986 94 S CA 0.416 58.673 58.200 0.095 0.000 0.929 94 S CB -0.162 63.092 63.200 0.090 0.000 0.769 94 S HN 0.341 nan 8.310 nan 0.000 0.529 95 D N 1.276 121.758 120.400 0.137 0.000 2.340 95 D HA 0.288 4.927 4.640 -0.002 0.000 0.220 95 D C 0.356 176.797 176.300 0.235 0.000 1.039 95 D CA -0.049 54.066 54.000 0.191 0.000 0.866 95 D CB -0.106 40.781 40.800 0.145 0.000 0.913 95 D HN 0.465 nan 8.370 nan 0.000 0.523 96 I N 0.775 121.440 120.570 0.159 0.000 2.648 96 I HA 0.301 4.470 4.170 -0.002 0.000 0.284 96 I C 1.335 177.530 176.117 0.131 0.000 1.153 96 I CA 0.508 61.899 61.300 0.153 0.000 1.426 96 I CB 0.805 38.863 38.000 0.097 0.000 1.381 96 I HN 0.027 nan 8.210 nan 0.000 0.571 97 G N 3.988 112.879 108.800 0.151 0.000 2.344 97 G HA2 0.170 4.129 3.960 -0.002 0.000 0.282 97 G HA3 0.170 4.129 3.960 -0.002 0.000 0.282 97 G C -1.277 173.658 174.900 0.059 0.000 1.281 97 G CA -0.674 44.440 45.100 0.023 0.000 0.877 97 G HN 0.421 nan 8.290 nan 0.000 0.494 98 T N 0.664 115.161 114.554 -0.095 0.000 2.792 98 T HA 0.646 4.995 4.350 -0.002 0.000 0.280 98 T C -1.535 173.094 174.700 -0.118 0.000 0.990 98 T CA -0.015 62.095 62.100 0.015 0.000 0.960 98 T CB 1.084 69.962 68.868 0.018 0.000 0.939 98 T HN 0.382 nan 8.240 nan 0.000 0.439 99 Y N 2.044 122.444 120.300 0.167 0.000 2.364 99 Y HA 0.549 5.099 4.550 -0.001 0.000 0.340 99 Y C 0.377 176.465 175.900 0.313 0.000 0.975 99 Y CA -0.829 57.421 58.100 0.250 0.000 1.089 99 Y CB 1.780 40.404 38.460 0.273 0.000 1.192 99 Y HN 0.487 nan 8.280 nan 0.000 0.454 100 Q N 2.421 122.421 119.800 0.335 0.000 2.356 100 Q HA 0.563 4.902 4.340 -0.002 0.000 0.270 100 Q C -1.706 174.164 176.000 -0.215 0.000 1.058 100 Q CA -0.695 55.163 55.803 0.091 0.000 0.802 100 Q CB 1.952 30.694 28.738 0.005 0.000 1.303 100 Q HN 0.860 nan 8.270 nan 0.000 0.444 101 c N 4.709 123.039 118.600 -0.450 0.000 2.271 101 c HA 0.531 5.100 4.570 -0.002 0.000 0.323 101 c C -0.883 172.931 174.090 -0.460 0.000 1.245 101 c CA -0.388 55.392 56.329 -0.914 0.000 1.548 101 c CB -0.343 41.556 42.510 -1.018 0.000 2.214 101 c HN 0.754 nan 8.230 nan 0.000 0.477 102 K N 5.249 125.407 120.400 -0.403 0.000 2.389 102 K HA 0.548 4.866 4.320 -0.002 0.000 0.261 102 K C -0.947 175.528 176.600 -0.208 0.000 1.014 102 K CA -0.342 55.805 56.287 -0.233 0.000 0.920 102 K CB 1.565 33.972 32.500 -0.155 0.000 1.149 102 K HN 0.556 nan 8.250 nan 0.000 0.444 103 V N 3.332 123.112 119.914 -0.223 0.000 2.398 103 V HA 0.378 4.497 4.120 -0.002 0.000 0.286 103 V C -0.314 175.644 176.094 -0.226 0.000 1.026 103 V CA -0.832 61.297 62.300 -0.284 0.000 0.868 103 V CB 1.168 32.703 31.823 -0.480 0.000 0.982 103 V HN 0.629 nan 8.190 nan 0.000 0.443 104 K N 3.750 124.038 120.400 -0.187 0.000 2.507 104 K HA 0.597 4.916 4.320 -0.002 0.000 0.252 104 K C -0.897 175.638 176.600 -0.109 0.000 0.943 104 K CA -0.723 55.489 56.287 -0.125 0.000 0.808 104 K CB 2.374 34.829 32.500 -0.075 0.000 1.142 104 K HN 0.609 nan 8.250 nan 0.000 0.426 105 K N 2.340 122.681 120.400 -0.098 0.000 2.723 105 K HA 0.326 4.645 4.320 -0.002 0.000 0.229 105 K C -0.964 175.615 176.600 -0.036 0.000 1.022 105 K CA -0.408 55.844 56.287 -0.060 0.000 1.045 105 K CB 1.299 33.759 32.500 -0.067 0.000 1.227 105 K HN 0.785 nan 8.250 nan 0.000 0.516 106 A N 4.322 127.128 122.820 -0.024 0.000 2.598 106 A HA 0.051 4.370 4.320 -0.002 0.000 0.239 106 A C -1.667 175.909 177.584 -0.012 0.000 1.032 106 A CA -0.351 51.675 52.037 -0.018 0.000 0.760 106 A CB -0.092 18.902 19.000 -0.010 0.000 0.946 106 A HN 0.637 nan 8.150 nan 0.000 0.512 107 P HA 0.115 nan 4.420 nan 0.000 0.261 107 P C 0.756 178.041 177.300 -0.025 0.000 1.268 107 P CA 0.657 63.747 63.100 -0.017 0.000 0.833 107 P CB 0.111 31.804 31.700 -0.012 0.000 1.231 108 G N 0.493 109.276 108.800 -0.029 0.000 2.483 108 G HA2 0.414 4.373 3.960 -0.002 0.000 0.248 108 G HA3 0.414 4.373 3.960 -0.002 0.000 0.248 108 G C -0.974 173.890 174.900 -0.060 0.000 1.248 108 G CA -0.095 44.982 45.100 -0.037 0.000 0.838 108 G HN 0.172 nan 8.290 nan 0.000 0.566 109 V N 0.780 120.657 119.914 -0.062 0.000 2.891 109 V HA 0.831 4.950 4.120 -0.002 0.000 0.304 109 V C -0.612 175.435 176.094 -0.079 0.000 1.171 109 V CA 0.062 62.313 62.300 -0.081 0.000 0.943 109 V CB 1.549 33.332 31.823 -0.067 0.000 1.037 109 V HN 1.669 nan 8.190 nan 0.000 0.427 110 A N 4.865 127.622 122.820 -0.105 0.000 2.527 110 A HA 0.912 5.231 4.320 -0.002 0.000 0.293 110 A C -1.141 176.378 177.584 -0.108 0.000 1.117 110 A CA -0.747 51.237 52.037 -0.089 0.000 0.723 110 A CB 2.105 21.063 19.000 -0.070 0.000 1.313 110 A HN 1.072 nan 8.150 nan 0.000 0.411 111 N N 0.836 119.480 118.700 -0.094 0.000 2.371 111 N HA 0.339 5.078 4.740 -0.002 0.000 0.280 111 N C -1.934 173.511 175.510 -0.108 0.000 1.084 111 N CA -0.285 52.699 53.050 -0.110 0.000 0.892 111 N CB 1.866 40.297 38.487 -0.094 0.000 1.653 111 N HN 0.611 nan 8.380 nan 0.000 0.480 112 K N 2.416 122.738 120.400 -0.130 0.000 2.482 112 K HA 0.354 4.673 4.320 -0.002 0.000 0.251 112 K C -1.063 175.434 176.600 -0.172 0.000 0.936 112 K CA -0.730 55.457 56.287 -0.167 0.000 0.791 112 K CB 1.708 34.141 32.500 -0.113 0.000 1.213 112 K HN 0.407 nan 8.250 nan 0.000 0.428 113 K N 2.966 123.210 120.400 -0.260 0.000 2.206 113 K HA 0.429 4.748 4.320 -0.002 0.000 0.264 113 K C -0.742 175.664 176.600 -0.323 0.000 0.967 113 K CA -0.500 55.692 56.287 -0.158 0.000 0.844 113 K CB 0.898 33.338 32.500 -0.100 0.000 1.099 113 K HN 0.359 nan 8.250 nan 0.000 0.441 114 F N 1.924 121.946 119.950 0.121 0.000 2.507 114 F HA 0.363 4.888 4.527 -0.002 0.000 0.328 114 F C 0.087 175.991 175.800 0.174 0.000 1.136 114 F CA -0.723 57.365 58.000 0.146 0.000 0.930 114 F CB 1.453 40.571 39.000 0.197 0.000 1.166 114 F HN 0.193 nan 8.300 nan 0.000 0.436 115 L N 5.419 126.811 121.223 0.282 0.000 2.264 115 L HA 0.453 4.792 4.340 -0.002 0.000 0.287 115 L C -1.119 175.879 176.870 0.213 0.000 1.039 115 L CA -0.863 54.105 54.840 0.214 0.000 0.829 115 L CB 0.751 42.882 42.059 0.120 0.000 1.211 115 L HN 0.505 nan 8.230 nan 0.000 0.427 116 L N 4.527 125.905 121.223 0.259 0.000 2.307 116 L HA 0.526 4.865 4.340 -0.002 0.000 0.282 116 L C -0.341 176.611 176.870 0.137 0.000 1.051 116 L CA 0.404 55.349 54.840 0.175 0.000 0.804 116 L CB 1.771 43.930 42.059 0.168 0.000 1.197 116 L HN 0.466 nan 8.230 nan 0.000 0.431 117 T N 4.081 118.684 114.554 0.081 0.000 2.879 117 T HA 0.553 4.902 4.350 -0.002 0.000 0.290 117 T C -0.984 173.741 174.700 0.042 0.000 0.993 117 T CA -0.442 61.696 62.100 0.064 0.000 0.975 117 T CB 1.569 70.470 68.868 0.054 0.000 0.981 117 T HN 0.264 nan 8.240 nan 0.000 0.439 118 V N 4.915 124.855 119.914 0.043 0.000 2.325 118 V HA 0.408 4.527 4.120 -0.002 0.000 0.280 118 V C -0.111 175.998 176.094 0.025 0.000 1.016 118 V CA -0.728 61.590 62.300 0.029 0.000 0.818 118 V CB 0.813 32.657 31.823 0.035 0.000 1.019 118 V HN 0.748 nan 8.190 nan 0.000 0.434 119 L N 4.473 125.706 121.223 0.017 0.000 2.416 119 L HA 0.664 5.003 4.340 -0.002 0.000 0.262 119 L C -0.426 176.448 176.870 0.008 0.000 1.093 119 L CA -0.805 54.042 54.840 0.012 0.000 0.801 119 L CB 1.788 43.851 42.059 0.007 0.000 1.191 119 L HN 0.309 nan 8.230 nan 0.000 0.459 120 V N 1.154 121.071 119.914 0.005 0.000 2.444 120 V HA 0.205 4.324 4.120 -0.002 0.000 0.294 120 V C -0.177 175.913 176.094 -0.005 0.000 1.022 120 V CA -1.089 61.212 62.300 0.003 0.000 0.850 120 V CB 1.413 33.241 31.823 0.009 0.000 0.992 120 V HN 0.706 nan 8.190 nan 0.000 0.426 121 K N 5.256 125.651 120.400 -0.009 0.000 2.447 121 K HA 0.249 4.567 4.320 -0.002 0.000 0.281 121 K C -2.502 174.088 176.600 -0.017 0.000 1.031 121 K CA -1.100 55.177 56.287 -0.016 0.000 1.019 121 K CB 0.443 32.933 32.500 -0.016 0.000 0.918 121 K HN 0.364 nan 8.250 nan 0.000 0.476 122 P HA -0.006 nan 4.420 nan 0.000 0.266 122 P C -0.838 176.450 177.300 -0.019 0.000 1.215 122 P CA 0.009 63.094 63.100 -0.025 0.000 0.763 122 P CB 1.081 32.750 31.700 -0.052 0.000 0.806 123 S N 1.913 117.610 115.700 -0.006 0.000 2.542 123 S HA 0.604 5.073 4.470 -0.002 0.000 0.276 123 S C -0.162 174.443 174.600 0.009 0.000 1.148 123 S CA 0.297 58.495 58.200 -0.003 0.000 0.886 123 S CB 0.915 64.112 63.200 -0.004 0.000 1.109 123 S HN 0.794 nan 8.310 nan 0.000 0.458 124 G N 2.375 111.181 108.800 0.011 0.000 2.392 124 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.215 124 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.215 124 G C -0.127 174.793 174.900 0.034 0.000 1.097 124 G CA 0.062 45.174 45.100 0.020 0.000 0.840 124 G HN 1.390 nan 8.290 nan 0.000 0.492 125 T N -1.487 113.085 114.554 0.030 0.000 2.799 125 T HA 0.715 5.064 4.350 -0.002 0.000 0.286 125 T C 0.406 175.139 174.700 0.056 0.000 0.973 125 T CA -0.700 61.426 62.100 0.044 0.000 1.035 125 T CB 1.522 70.403 68.868 0.021 0.000 0.932 125 T HN 0.505 nan 8.240 nan 0.000 0.469 126 R N 2.217 122.781 120.500 0.107 0.000 2.297 126 R HA 0.519 4.858 4.340 -0.002 0.000 0.308 126 R C -0.648 175.756 176.300 0.174 0.000 1.029 126 R CA -0.736 55.468 56.100 0.173 0.000 0.929 126 R CB 0.916 31.378 30.300 0.270 0.000 1.046 126 R HN 0.651 nan 8.270 nan 0.000 0.461 127 c N 4.817 123.501 118.600 0.141 0.000 2.251 127 c HA 0.565 5.134 4.570 -0.002 0.000 0.323 127 c C -0.648 173.559 174.090 0.195 0.000 1.241 127 c CA -0.776 55.598 56.329 0.075 0.000 1.601 127 c CB -1.181 41.345 42.510 0.028 0.000 2.251 127 c HN 0.792 nan 8.230 nan 0.000 0.488 128 F N 1.896 121.882 119.950 0.061 0.000 2.619 128 F HA 0.796 5.322 4.527 -0.002 0.000 0.308 128 F C -0.899 174.935 175.800 0.056 0.000 1.097 128 F CA -1.221 56.807 58.000 0.046 0.000 0.953 128 F CB 0.551 39.572 39.000 0.034 0.000 1.287 128 F HN 0.293 nan 8.300 nan 0.000 0.446 129 V N 2.153 122.202 119.914 0.224 0.000 2.837 129 V HA 0.419 4.538 4.120 -0.002 0.000 0.310 129 V C -0.513 175.768 176.094 0.311 0.000 1.059 129 V CA -0.210 62.191 62.300 0.169 0.000 1.004 129 V CB 1.595 33.482 31.823 0.106 0.000 1.045 129 V HN 0.935 nan 8.190 nan 0.000 0.465 137 N N 0.136 118.851 118.700 0.024 0.000 2.385 137 N HA 0.336 5.075 4.740 -0.002 0.000 0.291 137 N C -0.366 175.020 175.510 -0.206 0.000 1.298 137 N CA -0.589 52.319 53.050 -0.237 0.000 0.955 137 N CB 0.982 39.034 38.487 -0.724 0.000 1.096 137 N HN -0.030 nan 8.380 nan 0.000 0.543 138 D N -0.322 119.865 120.400 -0.355 0.000 3.008 138 D HA 0.197 4.836 4.640 -0.002 0.000 0.312 138 D C -0.648 175.558 176.300 -0.157 0.000 1.361 138 D CA -0.381 53.517 54.000 -0.169 0.000 0.858 138 D CB -0.716 40.007 40.800 -0.128 0.000 1.098 138 D HN 0.210 nan 8.370 nan 0.000 0.482 139 F N 1.114 121.077 119.950 0.020 0.000 2.535 139 F HA 0.203 4.729 4.527 -0.002 0.000 0.332 139 F C 1.325 177.096 175.800 -0.048 0.000 1.208 139 F CA 0.355 58.357 58.000 0.003 0.000 1.330 139 F CB 0.630 39.648 39.000 0.030 0.000 1.167 139 F HN -0.268 nan 8.300 nan 0.000 0.597 140 K N 2.327 122.823 120.400 0.159 0.000 2.601 140 K HA 0.414 4.733 4.320 -0.002 0.000 0.249 140 K C -1.447 175.097 176.600 -0.094 0.000 0.966 140 K CA -0.523 55.750 56.287 -0.024 0.000 0.827 140 K CB 1.604 34.082 32.500 -0.036 0.000 1.178 140 K HN 0.411 nan 8.250 nan 0.000 0.437 141 L N 2.812 123.879 121.223 -0.261 0.000 2.334 141 L HA 0.501 4.840 4.340 -0.002 0.000 0.277 141 L C -0.243 176.455 176.870 -0.287 0.000 1.075 141 L CA -0.569 54.092 54.840 -0.299 0.000 0.804 141 L CB 1.298 43.087 42.059 -0.450 0.000 1.174 141 L HN 0.465 nan 8.230 nan 0.000 0.438 142 K N 1.588 121.871 120.400 -0.196 0.000 2.513 142 K HA 0.394 4.713 4.320 -0.002 0.000 0.251 142 K C -1.685 174.834 176.600 -0.136 0.000 0.939 142 K CA -0.472 55.642 56.287 -0.287 0.000 0.793 142 K CB 2.298 34.258 32.500 -0.901 0.000 1.241 142 K HN 0.573 nan 8.250 nan 0.000 0.431 143 c N 4.250 122.833 118.600 -0.027 0.000 2.816 143 c HA 0.343 4.912 4.570 -0.002 0.000 0.255 143 c C -0.698 173.347 174.090 -0.075 0.000 1.141 143 c CA -0.404 55.830 56.329 -0.159 0.000 1.554 143 c CB -0.503 41.711 42.510 -0.493 0.000 1.778 143 c HN 0.877 nan 8.230 nan 0.000 0.429 144 E N 5.714 125.913 120.200 -0.002 0.000 2.081 144 E HA 0.451 4.800 4.350 -0.002 0.000 0.281 144 E C -2.323 174.346 176.600 0.116 0.000 0.986 144 E CA -1.574 54.880 56.400 0.090 0.000 0.796 144 E CB 1.222 31.040 29.700 0.196 0.000 1.085 144 E HN 0.480 nan 8.360 nan 0.000 0.398 145 P HA 0.378 nan 4.420 nan 0.000 0.290 145 P C -1.461 175.889 177.300 0.083 0.000 1.275 145 P CA -0.770 62.390 63.100 0.099 0.000 0.841 145 P CB 1.366 33.134 31.700 0.114 0.000 1.042 146 K N 0.939 121.375 120.400 0.060 0.000 2.584 146 K HA 0.199 4.518 4.320 -0.002 0.000 0.260 146 K C -0.903 175.717 176.600 0.033 0.000 0.949 146 K CA -0.359 55.956 56.287 0.047 0.000 0.888 146 K CB 1.682 34.212 32.500 0.050 0.000 1.330 146 K HN 0.399 nan 8.250 nan 0.000 0.432 147 E N 0.850 121.065 120.200 0.025 0.000 2.312 147 E HA 0.642 4.990 4.350 -0.002 0.000 0.259 147 E C 0.195 176.807 176.600 0.021 0.000 1.122 147 E CA -0.787 55.628 56.400 0.026 0.000 0.922 147 E CB 1.489 31.201 29.700 0.021 0.000 1.109 147 E HN 0.669 nan 8.360 nan 0.000 0.442 148 G N -0.274 108.539 108.800 0.021 0.000 2.650 148 G HA2 0.549 4.508 3.960 -0.002 0.000 0.310 148 G HA3 0.549 4.508 3.960 -0.002 0.000 0.310 148 G C -1.474 173.432 174.900 0.009 0.000 1.270 148 G CA -0.527 44.578 45.100 0.009 0.000 0.810 148 G HN 0.553 nan 8.290 nan 0.000 0.493 149 S N -1.169 114.529 115.700 -0.003 0.000 2.543 149 S HA 0.610 5.079 4.470 -0.002 0.000 0.274 149 S C -0.989 173.603 174.600 -0.013 0.000 1.149 149 S CA -0.823 57.378 58.200 0.001 0.000 0.866 149 S CB 1.175 64.378 63.200 0.004 0.000 1.111 149 S HN 0.701 nan 8.310 nan 0.000 0.457 150 L N 1.836 123.059 121.223 0.000 0.000 2.421 150 L HA 0.571 4.910 4.340 -0.002 0.000 0.263 150 L C -1.823 175.041 176.870 -0.010 0.000 1.122 150 L CA -1.808 53.029 54.840 -0.005 0.000 0.804 150 L CB 0.136 42.207 42.059 0.020 0.000 1.150 150 L HN 0.560 nan 8.230 nan 0.000 0.457 151 P HA 0.307 nan 4.420 nan 0.000 0.282 151 P C -0.879 176.375 177.300 -0.077 0.000 1.274 151 P CA -0.266 62.820 63.100 -0.023 0.000 0.770 151 P CB 0.814 32.507 31.700 -0.012 0.000 0.867 152 L N 2.673 123.825 121.223 -0.119 0.000 2.395 152 L HA 0.299 4.638 4.340 -0.002 0.000 0.269 152 L C 0.899 177.486 176.870 -0.470 0.000 1.133 152 L CA -0.308 54.343 54.840 -0.315 0.000 0.812 152 L CB 0.673 42.495 42.059 -0.394 0.000 1.125 152 L HN 0.367 nan 8.230 nan 0.000 0.452 153 Q N 1.963 121.415 119.800 -0.581 0.000 2.365 153 Q HA 0.578 4.917 4.340 -0.002 0.000 0.269 153 Q C -1.666 173.907 176.000 -0.711 0.000 1.061 153 Q CA -0.598 54.910 55.803 -0.491 0.000 0.816 153 Q CB 2.543 31.164 28.738 -0.194 0.000 1.325 153 Q HN 0.313 nan 8.270 nan 0.000 0.446 154 F N 0.417 120.371 119.950 0.007 0.000 2.551 154 F HA 0.476 5.002 4.527 -0.002 0.000 0.316 154 F C -0.124 175.690 175.800 0.023 0.000 1.089 154 F CA -0.804 57.177 58.000 -0.032 0.000 0.915 154 F CB 1.821 40.826 39.000 0.007 0.000 1.186 154 F HN 0.362 nan 8.300 nan 0.000 0.456 155 E N 2.400 122.668 120.200 0.114 0.000 2.302 155 E HA 0.291 4.640 4.350 -0.002 0.000 0.263 155 E C -2.047 174.601 176.600 0.080 0.000 0.897 155 E CA -0.601 55.885 56.400 0.143 0.000 0.809 155 E CB 1.087 30.830 29.700 0.071 0.000 1.270 155 E HN 0.572 nan 8.360 nan 0.000 0.410 156 W N 2.610 123.917 121.300 0.011 0.000 2.449 156 W HA 0.434 5.093 4.660 -0.002 0.000 0.331 156 W C 0.472 176.937 176.519 -0.090 0.000 1.119 156 W CA -0.218 57.100 57.345 -0.044 0.000 1.240 156 W CB 1.001 30.419 29.460 -0.070 0.000 1.251 156 W HN 0.466 nan 8.180 nan 0.000 0.576 157 Q N 0.897 120.720 119.800 0.039 0.000 2.943 157 Q HA 0.638 4.976 4.340 -0.002 0.000 0.341 157 Q C -0.897 174.921 176.000 -0.302 0.000 0.858 157 Q CA -1.262 54.496 55.803 -0.075 0.000 0.804 157 Q CB 2.836 31.557 28.738 -0.027 0.000 1.399 157 Q HN 0.368 nan 8.270 nan 0.000 0.511 166 P HA 0.269 nan 4.420 nan 0.000 0.271 166 P C 0.984 178.223 177.300 -0.102 0.000 1.233 166 P CA 0.428 63.430 63.100 -0.164 0.000 0.764 166 P CB 0.658 32.195 31.700 -0.271 0.000 0.825 167 T N 1.707 116.178 114.554 -0.139 0.000 2.737 167 T HA -0.034 4.315 4.350 -0.002 0.000 0.265 167 T C -0.961 173.710 174.700 -0.048 0.000 1.038 167 T CA 1.109 63.164 62.100 -0.076 0.000 1.144 167 T CB -1.981 66.841 68.868 -0.076 0.000 0.866 167 T HN 0.298 nan 8.240 nan 0.000 0.434 168 P HA 0.165 nan 4.420 nan 0.000 0.249 168 P C 0.074 177.482 177.300 0.179 0.000 1.229 168 P CA 0.098 63.193 63.100 -0.008 0.000 0.788 168 P CB -0.181 31.483 31.700 -0.059 0.000 1.072 169 W N -1.045 120.214 121.300 -0.070 0.000 2.993 169 W HA 0.334 4.993 4.660 -0.002 0.000 0.290 169 W C 1.644 178.100 176.519 -0.105 0.000 1.203 169 W CA -0.418 56.861 57.345 -0.110 0.000 1.582 169 W CB -1.098 28.281 29.460 -0.135 0.000 1.033 169 W HN -0.097 nan 8.180 nan 0.000 0.594 170 L N 0.772 122.079 121.223 0.139 0.000 2.129 170 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 170 L C 2.488 179.388 176.870 0.049 0.000 1.087 170 L CA 1.766 56.651 54.840 0.074 0.000 0.757 170 L CB -0.761 41.325 42.059 0.044 0.000 0.896 170 L HN -0.085 nan 8.230 nan 0.000 0.434 171 A N -0.643 122.202 122.820 0.043 0.000 2.014 171 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 171 A C 2.048 179.629 177.584 -0.005 0.000 1.163 171 A CA 1.256 53.306 52.037 0.022 0.000 0.652 171 A CB -0.252 18.760 19.000 0.020 0.000 0.808 171 A HN 0.488 nan 8.150 nan 0.000 0.449 172 E N -0.713 119.459 120.200 -0.047 0.000 2.478 172 E HA 0.103 4.451 4.350 -0.002 0.000 0.194 172 E C 1.569 178.065 176.600 -0.173 0.000 1.045 172 E CA -0.189 56.117 56.400 -0.156 0.000 0.868 172 E CB -0.147 29.361 29.700 -0.319 0.000 0.885 172 E HN 0.552 nan 8.360 nan 0.000 0.505 173 M N 0.362 119.930 119.600 -0.054 0.000 2.252 173 M HA -0.236 4.243 4.480 -0.002 0.000 0.255 173 M C 1.477 177.937 176.300 0.266 0.000 1.085 173 M CA 1.492 56.835 55.300 0.072 0.000 1.059 173 M CB -0.212 32.449 32.600 0.102 0.000 1.375 173 M HN 0.100 nan 8.290 nan 0.000 0.409 174 T N -0.819 113.848 114.554 0.189 0.000 3.018 174 T HA 0.060 4.409 4.350 -0.002 0.000 0.246 174 T C 0.748 175.644 174.700 0.328 0.000 1.026 174 T CA 0.336 62.599 62.100 0.272 0.000 1.081 174 T CB 0.178 69.149 68.868 0.173 0.000 0.970 174 T HN 0.476 nan 8.240 nan 0.000 0.475 175 S N 2.876 118.665 115.700 0.148 0.000 2.576 175 S HA 0.205 4.674 4.470 -0.002 0.000 0.276 175 S C -1.924 172.656 174.600 -0.034 0.000 1.339 175 S CA -1.118 57.101 58.200 0.031 0.000 1.039 175 S CB 0.892 64.054 63.200 -0.063 0.000 0.902 175 S HN 0.110 nan 8.310 nan 0.000 0.516 176 P HA 0.147 nan 4.420 nan 0.000 0.245 176 P C -0.390 176.865 177.300 -0.075 0.000 1.212 176 P CA 0.241 63.009 63.100 -0.553 0.000 0.774 176 P CB 0.066 31.019 31.700 -1.245 0.000 0.999 177 V N 1.492 121.280 119.914 -0.211 0.000 2.531 177 V HA 0.307 4.426 4.120 -0.002 0.000 0.301 177 V C 0.273 176.085 176.094 -0.470 0.000 1.034 177 V CA -0.598 61.530 62.300 -0.288 0.000 0.865 177 V CB 2.430 34.130 31.823 -0.205 0.000 0.995 177 V HN -0.150 nan 8.190 nan 0.000 0.424 178 I N 4.322 124.484 120.570 -0.680 0.000 2.317 178 I HA 0.171 4.340 4.170 -0.002 0.000 0.286 178 I C 0.697 176.499 176.117 -0.524 0.000 1.119 178 I CA -0.130 60.694 61.300 -0.793 0.000 1.228 178 I CB 0.896 38.119 38.000 -1.294 0.000 1.476 178 I HN 0.660 nan 8.210 nan 0.000 0.514 179 S N 4.319 119.830 115.700 -0.315 0.000 2.670 179 S HA 0.244 4.713 4.470 -0.002 0.000 0.328 179 S C 0.060 174.609 174.600 -0.085 0.000 1.179 179 S CA -0.712 57.393 58.200 -0.159 0.000 1.194 179 S CB -0.315 62.825 63.200 -0.100 0.000 1.359 179 S HN 0.258 nan 8.310 nan 0.000 0.555 180 V N 4.051 123.949 119.914 -0.027 0.000 2.607 180 V HA 0.414 4.533 4.120 -0.002 0.000 0.289 180 V C 0.345 176.579 176.094 0.233 0.000 1.053 180 V CA -0.333 62.082 62.300 0.192 0.000 0.996 180 V CB 0.926 32.930 31.823 0.301 0.000 0.995 180 V HN 0.779 nan 8.190 nan 0.000 0.476 181 K N 3.591 124.134 120.400 0.237 0.000 2.501 181 K HA 0.458 4.776 4.320 -0.002 0.000 0.252 181 K C -0.542 176.148 176.600 0.151 0.000 0.934 181 K CA -0.829 55.553 56.287 0.157 0.000 0.797 181 K CB 1.954 34.505 32.500 0.085 0.000 1.270 181 K HN 0.706 nan 8.250 nan 0.000 0.431 192 S N 2.161 117.961 115.700 0.166 0.000 2.732 192 S HA 0.760 5.229 4.470 -0.002 0.000 0.293 192 S C -1.700 172.895 174.600 -0.009 0.000 1.159 192 S CA -0.554 57.701 58.200 0.091 0.000 0.847 192 S CB 2.215 65.420 63.200 0.009 0.000 1.169 192 S HN 0.767 nan 8.310 nan 0.000 0.501 193 c N 2.631 121.129 118.600 -0.170 0.000 3.220 193 c HA 0.548 5.117 4.570 -0.002 0.000 0.352 193 c C -0.451 173.467 174.090 -0.286 0.000 1.031 193 c CA -0.305 55.741 56.329 -0.471 0.000 1.338 193 c CB -0.937 41.039 42.510 -0.891 0.000 1.763 193 c HN 0.827 nan 8.230 nan 0.000 0.548 194 T N 4.343 118.782 114.554 -0.192 0.000 2.794 194 T HA 0.480 4.829 4.350 -0.002 0.000 0.296 194 T C -0.034 174.592 174.700 -0.123 0.000 0.949 194 T CA -0.038 61.991 62.100 -0.118 0.000 1.101 194 T CB 1.075 69.899 68.868 -0.073 0.000 0.905 194 T HN 0.571 nan 8.240 nan 0.000 0.516 195 V N 4.771 124.612 119.914 -0.121 0.000 2.409 195 V HA 0.536 4.655 4.120 -0.002 0.000 0.291 195 V C -0.178 175.814 176.094 -0.171 0.000 1.020 195 V CA -0.736 61.461 62.300 -0.172 0.000 0.848 195 V CB 1.512 33.266 31.823 -0.114 0.000 0.990 195 V HN 0.899 nan 8.190 nan 0.000 0.430 196 Q N 4.637 124.297 119.800 -0.233 0.000 2.331 196 Q HA 0.556 4.895 4.340 -0.002 0.000 0.272 196 Q C -1.249 174.643 176.000 -0.180 0.000 1.062 196 Q CA -0.682 55.021 55.803 -0.166 0.000 0.806 196 Q CB 2.710 31.374 28.738 -0.124 0.000 1.312 196 Q HN 0.855 nan 8.270 nan 0.000 0.431 197 N N 1.950 120.577 118.700 -0.122 0.000 3.255 197 N HA 0.400 5.139 4.740 -0.002 0.000 0.359 197 N C -0.406 175.066 175.510 -0.063 0.000 1.463 197 N CA -0.797 52.196 53.050 -0.096 0.000 0.695 197 N CB 0.676 39.115 38.487 -0.080 0.000 1.581 197 N HN 0.636 nan 8.380 nan 0.000 0.622 198 R N -0.273 120.200 120.500 -0.045 0.000 2.586 198 R HA 0.246 4.585 4.340 -0.002 0.000 0.306 198 R C 0.164 176.449 176.300 -0.025 0.000 1.079 198 R CA 0.203 56.284 56.100 -0.031 0.000 1.083 198 R CB -0.210 30.077 30.300 -0.023 0.000 1.306 198 R HN 0.511 nan 8.270 nan 0.000 0.567 199 V N -5.659 114.238 119.914 -0.029 0.000 3.509 199 V HA 0.514 4.633 4.120 -0.002 0.000 0.286 199 V C 0.103 176.182 176.094 -0.025 0.000 1.618 199 V CA 0.124 62.411 62.300 -0.022 0.000 1.088 199 V CB 1.041 32.854 31.823 -0.016 0.000 0.909 199 V HN 0.184 nan 8.190 nan 0.000 0.429 200 G N -0.620 108.160 108.800 -0.033 0.000 2.338 200 G HA2 0.563 4.522 3.960 -0.002 0.000 0.295 200 G HA3 0.563 4.522 3.960 -0.002 0.000 0.295 200 G C -1.291 173.581 174.900 -0.047 0.000 1.461 200 G CA 0.284 45.363 45.100 -0.035 0.000 0.817 200 G HN 0.391 nan 8.290 nan 0.000 0.556 201 S N -0.986 114.688 115.700 -0.043 0.000 2.740 201 S HA 0.914 5.383 4.470 -0.002 0.000 0.300 201 S C -1.477 173.095 174.600 -0.046 0.000 1.147 201 S CA -0.597 57.572 58.200 -0.052 0.000 0.871 201 S CB 2.374 65.546 63.200 -0.047 0.000 1.173 201 S HN 0.887 nan 8.310 nan 0.000 0.510 202 D N -0.110 120.260 120.400 -0.051 0.000 2.722 202 D HA 0.305 4.944 4.640 -0.002 0.000 0.231 202 D C -1.849 174.420 176.300 -0.051 0.000 1.218 202 D CA -0.245 53.728 54.000 -0.044 0.000 0.753 202 D CB 1.238 42.013 40.800 -0.042 0.000 1.471 202 D HN 0.276 nan 8.370 nan 0.000 0.455 203 Q N 1.192 120.967 119.800 -0.040 0.000 2.347 203 Q HA 0.634 4.973 4.340 -0.002 0.000 0.271 203 Q C -1.636 174.343 176.000 -0.035 0.000 1.064 203 Q CA -0.712 55.066 55.803 -0.042 0.000 0.800 203 Q CB 2.546 31.269 28.738 -0.025 0.000 1.304 203 Q HN 0.616 nan 8.270 nan 0.000 0.438 204 c N 4.138 122.709 118.600 -0.048 0.000 2.888 204 c HA 0.767 5.336 4.570 -0.002 0.000 0.308 204 c C -1.404 172.681 174.090 -0.009 0.000 1.213 204 c CA -0.405 55.902 56.329 -0.036 0.000 1.461 204 c CB 1.567 44.037 42.510 -0.067 0.000 1.934 204 c HN 0.894 nan 8.230 nan 0.000 0.474 205 M N 5.200 124.812 119.600 0.020 0.000 2.457 205 M HA 0.615 5.094 4.480 -0.002 0.000 0.300 205 M C -1.242 175.073 176.300 0.025 0.000 1.141 205 M CA -0.556 54.779 55.300 0.058 0.000 0.901 205 M CB 1.974 34.608 32.600 0.056 0.000 1.687 205 M HN 0.627 nan 8.290 nan 0.000 0.449 206 L N 1.440 122.654 121.223 -0.014 0.000 2.376 206 L HA 0.734 5.073 4.340 -0.002 0.000 0.258 206 L C -1.229 175.474 176.870 -0.278 0.000 1.013 206 L CA -0.672 54.119 54.840 -0.083 0.000 0.822 206 L CB 3.088 45.152 42.059 0.009 0.000 1.388 206 L HN 0.810 nan 8.230 nan 0.000 0.413 207 R N 2.190 122.582 120.500 -0.181 0.000 2.686 207 R HA 0.746 5.085 4.340 -0.002 0.000 0.286 207 R C -1.902 174.318 176.300 -0.133 0.000 0.969 207 R CA -0.518 55.459 56.100 -0.205 0.000 0.898 207 R CB 1.976 32.201 30.300 -0.125 0.000 1.183 207 R HN 0.473 nan 8.270 nan 0.000 0.456 208 L N 1.756 122.895 121.223 -0.141 0.000 2.371 208 L HA 0.678 5.017 4.340 -0.002 0.000 0.262 208 L C -1.758 175.050 176.870 -0.102 0.000 1.006 208 L CA -0.343 54.425 54.840 -0.120 0.000 0.818 208 L CB 2.417 44.404 42.059 -0.120 0.000 1.354 208 L HN 0.682 nan 8.230 nan 0.000 0.415 209 D N 1.853 122.182 120.400 -0.118 0.000 2.990 209 D HA 0.565 5.204 4.640 -0.002 0.000 0.227 209 D C -1.348 174.907 176.300 -0.074 0.000 1.249 209 D CA 0.005 53.960 54.000 -0.075 0.000 0.891 209 D CB 2.707 43.489 40.800 -0.029 0.000 1.647 209 D HN 0.420 nan 8.370 nan 0.000 0.530 210 V N 0.000 119.887 119.914 -0.046 0.000 2.409 210 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 210 V CA 0.000 62.307 62.300 0.012 0.000 1.235 210 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556