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 2f9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR SGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 P HA 0.579 nan 4.420 nan 0.000 0.275 2 P C -0.631 176.621 177.300 -0.081 0.000 1.228 2 P CA -0.206 62.842 63.100 -0.086 0.000 0.786 2 P CB 0.373 32.023 31.700 -0.082 0.000 0.927 3 I N 2.085 122.575 120.570 -0.133 0.000 2.505 3 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 3 I C 0.957 177.035 176.117 -0.064 0.000 1.104 3 I CA 0.162 61.405 61.300 -0.094 0.000 1.387 3 I CB 0.207 38.133 38.000 -0.123 0.000 1.404 3 I HN 0.496 nan 8.210 nan 0.000 0.528 4 T N 3.146 117.687 114.554 -0.021 0.000 2.893 4 T HA 0.890 5.240 4.350 -0.000 0.000 0.291 4 T C -0.571 174.144 174.700 0.023 0.000 1.028 4 T CA -0.822 61.284 62.100 0.010 0.000 0.995 4 T CB 2.255 71.142 68.868 0.032 0.000 1.051 4 T HN 0.675 nan 8.240 nan 0.000 0.470 5 A N 1.760 124.606 122.820 0.044 0.000 2.556 5 A HA 0.922 5.242 4.320 -0.000 0.000 0.294 5 A C -1.631 176.021 177.584 0.113 0.000 1.091 5 A CA -1.172 50.873 52.037 0.012 0.000 0.704 5 A CB 1.382 20.371 19.000 -0.018 0.000 1.300 5 A HN 1.503 nan 8.150 nan 0.000 0.406 6 Y N -1.855 118.454 120.300 0.014 0.000 2.571 6 Y HA 0.844 5.394 4.550 -0.000 0.000 0.341 6 Y C -0.406 175.503 175.900 0.015 0.000 1.076 6 Y CA -1.024 57.087 58.100 0.018 0.000 1.029 6 Y CB 1.074 39.542 38.460 0.013 0.000 1.308 6 Y HN 1.180 nan 8.280 nan 0.000 0.461 7 A N 2.454 125.429 122.820 0.258 0.000 2.340 7 A HA 0.818 5.138 4.320 -0.000 0.000 0.331 7 A C -1.227 176.477 177.584 0.199 0.000 1.140 7 A CA -0.914 51.210 52.037 0.145 0.000 0.801 7 A CB 1.557 20.609 19.000 0.086 0.000 1.234 7 A HN 0.806 nan 8.150 nan 0.000 0.469 8 Q N 0.891 120.766 119.800 0.125 0.000 2.263 8 Q HA 0.290 4.630 4.340 -0.000 0.000 0.266 8 Q C -1.124 174.904 176.000 0.047 0.000 1.002 8 Q CA -0.366 55.500 55.803 0.106 0.000 0.790 8 Q CB 2.486 31.309 28.738 0.141 0.000 1.272 8 Q HN 0.851 nan 8.270 nan 0.000 0.435 9 Q N 0.801 120.622 119.800 0.035 0.000 2.299 9 Q HA 0.280 4.620 4.340 -0.000 0.000 0.246 9 Q C 0.214 176.216 176.000 0.004 0.000 0.935 9 Q CA 0.356 56.166 55.803 0.012 0.000 0.887 9 Q CB 0.872 29.619 28.738 0.014 0.000 1.223 9 Q HN 0.814 nan 8.270 nan 0.000 0.439 10 T N 0.208 114.755 114.554 -0.012 0.000 3.058 10 T HA 0.413 4.763 4.350 -0.000 0.000 0.278 10 T C 0.207 174.892 174.700 -0.024 0.000 0.974 10 T CA -0.385 61.705 62.100 -0.017 0.000 0.893 10 T CB 0.496 69.349 68.868 -0.024 0.000 1.138 10 T HN 0.535 nan 8.240 nan 0.000 0.529 11 R N -0.588 119.896 120.500 -0.026 0.000 2.663 11 R HA 0.625 4.965 4.340 -0.000 0.000 0.267 11 R C -0.618 175.668 176.300 -0.022 0.000 1.038 11 R CA -0.770 55.314 56.100 -0.028 0.000 0.886 11 R CB 1.955 32.230 30.300 -0.041 0.000 1.249 11 R HN 0.266 nan 8.270 nan 0.000 0.463 12 G N 0.536 109.325 108.800 -0.018 0.000 2.820 12 G HA2 0.399 4.359 3.960 -0.000 0.000 0.291 12 G HA3 0.399 4.359 3.960 -0.000 0.000 0.291 12 G C 0.538 175.429 174.900 -0.015 0.000 1.323 12 G CA -0.675 44.418 45.100 -0.012 0.000 1.055 12 G HN 0.332 nan 8.290 nan 0.000 0.520 13 L N -0.437 120.781 121.223 -0.009 0.000 1.978 13 L HA -0.114 4.226 4.340 -0.000 0.000 0.218 13 L C 2.901 179.764 176.870 -0.012 0.000 1.075 13 L CA 1.398 56.232 54.840 -0.009 0.000 0.767 13 L CB -0.598 41.459 42.059 -0.003 0.000 0.890 13 L HN 0.442 nan 8.230 nan 0.000 0.434 14 L N -1.176 120.040 121.223 -0.011 0.000 2.083 14 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 14 L C 2.379 179.238 176.870 -0.017 0.000 1.083 14 L CA 1.493 56.325 54.840 -0.012 0.000 0.752 14 L CB -0.843 41.210 42.059 -0.009 0.000 0.899 14 L HN 0.468 nan 8.230 nan 0.000 0.433 15 G N -1.298 107.490 108.800 -0.019 0.000 2.408 15 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 15 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 15 G C 1.803 176.684 174.900 -0.032 0.000 1.150 15 G CA 0.711 45.796 45.100 -0.025 0.000 0.776 15 G HN 0.505 nan 8.290 nan 0.000 0.542 16 C N 0.567 119.847 119.300 -0.034 0.000 2.436 16 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 16 C C 2.871 177.838 174.990 -0.038 0.000 1.241 16 C CA 0.989 59.981 59.018 -0.043 0.000 1.721 16 C CB -1.107 26.607 27.740 -0.043 0.000 2.043 16 C HN 0.463 nan 8.230 nan 0.000 0.472 17 I N 0.862 121.416 120.570 -0.027 0.000 2.118 17 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 17 I C 2.443 178.546 176.117 -0.024 0.000 1.070 17 I CA 2.209 63.496 61.300 -0.022 0.000 1.327 17 I CB -0.605 37.386 38.000 -0.015 0.000 1.034 17 I HN 0.354 nan 8.210 nan 0.000 0.405 18 I N 0.525 121.081 120.570 -0.023 0.000 2.151 18 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 18 I C 2.563 178.662 176.117 -0.030 0.000 1.080 18 I CA 1.916 63.202 61.300 -0.023 0.000 1.339 18 I CB -0.650 37.337 38.000 -0.021 0.000 1.039 18 I HN 0.267 nan 8.210 nan 0.000 0.409 19 T N -0.758 113.773 114.554 -0.037 0.000 2.833 19 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 19 T C 2.067 176.735 174.700 -0.052 0.000 1.054 19 T CA 1.632 63.703 62.100 -0.048 0.000 1.135 19 T CB -0.277 68.556 68.868 -0.058 0.000 0.869 19 T HN 0.346 nan 8.240 nan 0.000 0.466 20 S N 0.364 116.035 115.700 -0.048 0.000 2.382 20 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 20 S C 1.797 176.377 174.600 -0.034 0.000 1.027 20 S CA 0.748 58.921 58.200 -0.045 0.000 0.991 20 S CB -0.276 62.903 63.200 -0.035 0.000 0.823 20 S HN 0.188 nan 8.310 nan 0.000 0.469 21 L N 1.571 122.777 121.223 -0.027 0.000 2.022 21 L HA 0.060 4.400 4.340 -0.000 0.000 0.204 21 L C 3.052 179.908 176.870 -0.023 0.000 1.076 21 L CA 2.267 57.095 54.840 -0.021 0.000 0.749 21 L CB -1.810 40.239 42.059 -0.016 0.000 0.903 21 L HN 0.509 nan 8.230 nan 0.000 0.439 22 T N -2.722 111.817 114.554 -0.026 0.000 2.849 22 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 22 T C 1.615 176.296 174.700 -0.032 0.000 1.066 22 T CA 0.975 63.059 62.100 -0.026 0.000 1.130 22 T CB -0.945 67.906 68.868 -0.027 0.000 0.864 22 T HN 0.494 nan 8.240 nan 0.000 0.481 23 G N 1.553 110.329 108.800 -0.041 0.000 2.187 23 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 23 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 23 G C 0.113 174.978 174.900 -0.059 0.000 1.000 23 G CA 0.387 45.456 45.100 -0.053 0.000 0.718 23 G HN 0.900 nan 8.290 nan 0.000 0.519 24 R N 0.323 120.791 120.500 -0.053 0.000 2.371 24 R HA 0.479 4.819 4.340 -0.000 0.000 0.312 24 R C -1.610 174.656 176.300 -0.057 0.000 0.980 24 R CA -0.742 55.327 56.100 -0.053 0.000 0.867 24 R CB 0.806 31.082 30.300 -0.040 0.000 1.163 24 R HN 0.088 nan 8.270 nan 0.000 0.492 25 D N 3.377 123.736 120.400 -0.069 0.000 2.349 25 D HA 0.178 4.818 4.640 -0.000 0.000 0.232 25 D C -0.223 176.042 176.300 -0.059 0.000 1.071 25 D CA -0.403 53.555 54.000 -0.069 0.000 0.832 25 D CB 1.556 42.300 40.800 -0.092 0.000 1.086 25 D HN 0.497 nan 8.370 nan 0.000 0.504 26 K N 2.119 122.491 120.400 -0.048 0.000 2.358 26 K HA 0.196 4.516 4.320 -0.000 0.000 0.197 26 K C 0.482 177.060 176.600 -0.037 0.000 1.025 26 K CA -0.324 55.940 56.287 -0.040 0.000 1.104 26 K CB 0.299 32.780 32.500 -0.032 0.000 0.855 26 K HN 0.392 nan 8.250 nan 0.000 0.531 27 N N 1.748 120.423 118.700 -0.042 0.000 2.371 27 N HA -0.040 4.700 4.740 -0.000 0.000 0.243 27 N C -0.031 175.458 175.510 -0.036 0.000 1.287 27 N CA -0.036 52.992 53.050 -0.036 0.000 0.911 27 N CB 0.494 38.956 38.487 -0.041 0.000 1.142 27 N HN -0.053 nan 8.380 nan 0.000 0.451 28 Q N 1.075 120.859 119.800 -0.027 0.000 2.259 28 Q HA 0.333 4.673 4.340 -0.000 0.000 0.249 28 Q C -1.317 174.666 176.000 -0.027 0.000 0.914 28 Q CA -0.373 55.415 55.803 -0.024 0.000 0.904 28 Q CB 1.181 29.910 28.738 -0.014 0.000 1.213 28 Q HN 0.250 nan 8.270 nan 0.000 0.428 29 V N 3.731 123.628 119.914 -0.029 0.000 2.630 29 V HA 0.592 4.712 4.120 -0.000 0.000 0.305 29 V C -0.428 175.653 176.094 -0.021 0.000 1.046 29 V CA -0.538 61.743 62.300 -0.032 0.000 0.934 29 V CB 1.778 33.575 31.823 -0.044 0.000 1.003 29 V HN 0.914 nan 8.190 nan 0.000 0.451 30 E N 1.217 121.403 120.200 -0.023 0.000 2.392 30 E HA 0.634 4.984 4.350 -0.000 0.000 0.279 30 E C -0.292 176.284 176.600 -0.039 0.000 0.964 30 E CA -0.214 56.175 56.400 -0.018 0.000 0.777 30 E CB 2.425 32.126 29.700 0.002 0.000 1.249 30 E HN 1.166 nan 8.360 nan 0.000 0.449 31 G N 1.319 110.090 108.800 -0.047 0.000 2.661 31 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.685 31 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.685 31 G C 0.114 174.983 174.900 -0.050 0.000 1.298 31 G CA -0.099 44.955 45.100 -0.077 0.000 0.855 31 G HN 0.578 nan 8.290 nan 0.000 0.560 32 E N -1.398 118.770 120.200 -0.054 0.000 2.489 32 E HA 0.294 4.644 4.350 -0.000 0.000 0.204 32 E C 0.689 177.289 176.600 -0.001 0.000 1.006 32 E CA 0.587 56.975 56.400 -0.020 0.000 0.936 32 E CB 1.043 30.731 29.700 -0.021 0.000 1.002 32 E HN 0.744 nan 8.360 nan 0.000 0.488 33 V N 2.638 122.538 119.914 -0.023 0.000 2.577 33 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 33 V C -0.645 175.431 176.094 -0.030 0.000 1.042 33 V CA -0.890 61.407 62.300 -0.005 0.000 0.872 33 V CB 1.938 33.756 31.823 -0.009 0.000 0.998 33 V HN 0.017 nan 8.190 nan 0.000 0.423 34 Q N 4.146 123.934 119.800 -0.021 0.000 2.307 34 Q HA 0.559 4.899 4.340 -0.000 0.000 0.262 34 Q C -0.473 175.476 176.000 -0.085 0.000 0.961 34 Q CA -0.482 55.285 55.803 -0.059 0.000 0.882 34 Q CB 2.720 31.414 28.738 -0.072 0.000 1.264 34 Q HN 0.678 nan 8.270 nan 0.000 0.446 35 I N 2.644 123.154 120.570 -0.101 0.000 2.421 35 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 35 I C 0.140 176.137 176.117 -0.199 0.000 1.089 35 I CA -0.267 60.955 61.300 -0.130 0.000 1.354 35 I CB 0.388 38.328 38.000 -0.100 0.000 1.413 35 I HN 0.136 nan 8.210 nan 0.000 0.513 36 V N 5.757 125.477 119.914 -0.323 0.000 2.732 36 V HA 0.536 4.656 4.120 -0.000 0.000 0.310 36 V C -0.011 175.722 176.094 -0.602 0.000 1.053 36 V CA -0.129 61.885 62.300 -0.476 0.000 0.957 36 V CB 2.227 33.703 31.823 -0.578 0.000 1.018 36 V HN 0.797 nan 8.190 nan 0.000 0.452 37 S N 1.526 116.963 115.700 -0.438 0.000 2.537 37 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 37 S C -0.478 174.045 174.600 -0.127 0.000 1.142 37 S CA -0.016 58.021 58.200 -0.272 0.000 0.870 37 S CB 1.994 65.106 63.200 -0.147 0.000 1.112 37 S HN 1.090 nan 8.310 nan 0.000 0.466 38 T N 0.361 114.921 114.554 0.010 0.000 2.804 38 T HA 0.766 5.116 4.350 -0.000 0.000 0.272 38 T C 1.264 175.980 174.700 0.027 0.000 0.986 38 T CA -0.122 62.007 62.100 0.047 0.000 0.999 38 T CB 0.797 69.741 68.868 0.127 0.000 1.307 38 T HN 0.867 nan 8.240 nan 0.000 0.586 39 A N 0.013 122.846 122.820 0.021 0.000 2.168 39 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 39 A C 2.174 179.770 177.584 0.020 0.000 1.152 39 A CA 1.644 53.688 52.037 0.012 0.000 0.716 39 A CB -1.293 17.711 19.000 0.006 0.000 0.794 39 A HN 1.043 nan 8.150 nan 0.000 0.465 40 T N -3.141 111.432 114.554 0.033 0.000 3.056 40 T HA 0.246 4.596 4.350 -0.000 0.000 0.243 40 T C 0.649 175.380 174.700 0.052 0.000 0.995 40 T CA 0.406 62.525 62.100 0.031 0.000 1.091 40 T CB -0.162 68.714 68.868 0.013 0.000 0.990 40 T HN 0.620 nan 8.240 nan 0.000 0.464 41 Q N 0.027 119.883 119.800 0.093 0.000 2.456 41 Q HA 0.687 5.027 4.340 -0.000 0.000 0.283 41 Q C -1.491 174.659 176.000 0.249 0.000 1.084 41 Q CA -0.999 54.891 55.803 0.145 0.000 0.801 41 Q CB 2.061 30.863 28.738 0.106 0.000 1.434 41 Q HN 0.026 nan 8.270 nan 0.000 0.419 42 T N 1.156 115.856 114.554 0.243 0.000 2.841 42 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 42 T C -1.367 173.509 174.700 0.294 0.000 1.000 42 T CA -0.354 61.832 62.100 0.142 0.000 0.977 42 T CB 0.637 69.514 68.868 0.015 0.000 0.979 42 T HN 0.546 nan 8.240 nan 0.000 0.446 43 F N 2.503 122.461 119.950 0.013 0.000 3.413 43 F HA 0.788 5.315 4.527 -0.000 0.000 0.328 43 F C -1.894 173.925 175.800 0.033 0.000 1.209 43 F CA -1.454 56.565 58.000 0.031 0.000 0.930 43 F CB 0.616 39.648 39.000 0.053 0.000 1.559 43 F HN 0.405 nan 8.300 nan 0.000 0.523 44 L N 0.810 122.155 121.223 0.204 0.000 2.301 44 L HA 0.928 5.268 4.340 -0.000 0.000 0.264 44 L C -0.908 176.084 176.870 0.203 0.000 1.016 44 L CA -1.397 53.497 54.840 0.090 0.000 0.821 44 L CB 1.927 44.050 42.059 0.107 0.000 1.346 44 L HN 0.936 nan 8.230 nan 0.000 0.429 45 A N 0.292 123.197 122.820 0.141 0.000 2.402 45 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 45 A C -0.731 176.965 177.584 0.186 0.000 1.051 45 A CA -0.377 51.801 52.037 0.237 0.000 0.716 45 A CB 1.498 20.642 19.000 0.240 0.000 1.223 45 A HN 0.580 nan 8.150 nan 0.000 0.425 46 T N 1.581 116.275 114.554 0.232 0.000 2.795 46 T HA 0.377 4.727 4.350 -0.000 0.000 0.282 46 T C -0.222 174.620 174.700 0.237 0.000 0.980 46 T CA -0.104 62.109 62.100 0.188 0.000 1.012 46 T CB 0.572 69.541 68.868 0.168 0.000 0.936 46 T HN 0.666 nan 8.240 nan 0.000 0.457 47 C N 4.911 124.310 119.300 0.165 0.000 2.281 47 C HA 0.526 4.986 4.460 -0.000 0.000 0.336 47 C C 0.338 175.435 174.990 0.178 0.000 1.217 47 C CA -0.850 58.270 59.018 0.170 0.000 1.730 47 C CB -1.884 25.912 27.740 0.094 0.000 2.338 47 C HN 0.713 nan 8.230 nan 0.000 0.521 48 I N 4.183 124.924 120.570 0.285 0.000 2.447 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 48 I C -0.393 175.869 176.117 0.242 0.000 1.023 48 I CA -0.330 61.104 61.300 0.222 0.000 1.083 48 I CB 1.255 39.376 38.000 0.202 0.000 1.245 48 I HN 0.576 nan 8.210 nan 0.000 0.434 49 N N 5.112 123.898 118.700 0.143 0.000 2.667 49 N HA -0.188 4.552 4.740 -0.000 0.000 0.263 49 N C 0.923 176.518 175.510 0.142 0.000 1.038 49 N CA 1.390 54.519 53.050 0.131 0.000 0.749 49 N CB -0.832 37.739 38.487 0.139 0.000 0.892 49 N HN 1.163 nan 8.380 nan 0.000 0.546 50 G N -2.742 106.122 108.800 0.106 0.000 2.196 50 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.268 50 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.268 50 G C 0.026 174.974 174.900 0.079 0.000 0.975 50 G CA 0.630 45.780 45.100 0.084 0.000 0.648 50 G HN 0.678 nan 8.290 nan 0.000 0.538 51 V N -0.119 119.855 119.914 0.100 0.000 2.588 51 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 51 V C 0.476 176.550 176.094 -0.033 0.000 1.042 51 V CA -0.578 61.704 62.300 -0.030 0.000 0.877 51 V CB 1.883 33.608 31.823 -0.164 0.000 0.996 51 V HN 0.534 nan 8.190 nan 0.000 0.425 52 C N 6.394 125.684 119.300 -0.017 0.000 2.192 52 C HA 0.520 4.980 4.460 -0.000 0.000 0.337 52 C C -0.252 174.828 174.990 0.151 0.000 1.103 52 C CA -0.887 58.218 59.018 0.145 0.000 1.581 52 C CB -1.539 26.330 27.740 0.215 0.000 2.070 52 C HN 0.802 nan 8.230 nan 0.000 0.485 53 W N 3.864 125.290 121.300 0.211 0.000 2.375 53 W HA 0.603 5.263 4.660 -0.000 0.000 0.336 53 W C 0.772 177.409 176.519 0.196 0.000 1.160 53 W CA 0.019 57.454 57.345 0.150 0.000 1.266 53 W CB 1.251 30.768 29.460 0.095 0.000 1.195 53 W HN 0.608 nan 8.180 nan 0.000 0.599 54 T N -0.128 114.679 114.554 0.422 0.000 2.739 54 T HA 0.334 4.684 4.350 -0.000 0.000 0.303 54 T C -1.606 173.260 174.700 0.276 0.000 1.389 54 T CA -0.736 61.594 62.100 0.384 0.000 1.001 54 T CB 0.998 70.191 68.868 0.542 0.000 1.436 54 T HN 0.173 nan 8.240 nan 0.000 0.500 55 V N 3.616 123.664 119.914 0.224 0.000 2.470 55 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 55 V C 0.920 177.050 176.094 0.060 0.000 1.040 55 V CA 0.000 62.370 62.300 0.116 0.000 1.008 55 V CB 0.493 32.343 31.823 0.046 0.000 0.990 55 V HN 0.926 nan 8.190 nan 0.000 0.477 56 Y N 5.709 126.007 120.300 -0.003 0.000 2.315 56 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 56 Y C 2.256 178.113 175.900 -0.072 0.000 1.154 56 Y CA 2.419 60.500 58.100 -0.031 0.000 1.229 56 Y CB -0.157 38.296 38.460 -0.012 0.000 0.980 56 Y HN 0.930 nan 8.280 nan 0.000 0.540 57 H N -1.079 117.949 119.070 -0.070 0.000 2.456 57 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 57 H C 1.868 176.986 175.328 -0.350 0.000 1.079 57 H CA 1.483 57.434 56.048 -0.162 0.000 1.322 57 H CB -0.170 29.514 29.762 -0.130 0.000 1.388 57 H HN 0.522 nan 8.280 nan 0.000 0.538 58 G N -0.485 107.820 108.800 -0.826 0.000 2.641 58 G HA2 0.116 4.076 3.960 -0.000 0.000 0.207 58 G HA3 0.116 4.076 3.960 -0.000 0.000 0.207 58 G C 1.773 176.294 174.900 -0.633 0.000 1.137 58 G CA 0.403 44.750 45.100 -1.255 0.000 0.824 58 G HN 0.466 nan 8.290 nan 0.000 0.547 59 A N 0.062 122.717 122.820 -0.275 0.000 2.072 59 A HA 0.476 4.796 4.320 -0.000 0.000 0.216 59 A C 2.075 179.581 177.584 -0.130 0.000 1.156 59 A CA 1.530 53.649 52.037 0.137 0.000 0.701 59 A CB -0.741 18.486 19.000 0.379 0.000 0.816 59 A HN 1.604 nan 8.150 nan 0.000 0.458 60 G N -1.018 107.469 108.800 -0.521 0.000 2.622 60 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.307 60 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.307 60 G C 0.876 175.432 174.900 -0.574 0.000 1.226 60 G CA 1.162 45.768 45.100 -0.823 0.000 0.997 60 G HN 0.983 nan 8.290 nan 0.000 0.551 61 T N 1.453 115.886 114.554 -0.203 0.000 3.182 61 T HA 0.374 4.724 4.350 -0.000 0.000 0.277 61 T C 1.149 175.883 174.700 0.057 0.000 1.013 61 T CA 0.552 62.651 62.100 -0.003 0.000 0.900 61 T CB -0.211 68.706 68.868 0.082 0.000 1.098 61 T HN 0.595 nan 8.240 nan 0.000 0.543 62 R N 1.752 122.302 120.500 0.084 0.000 2.905 62 R HA 0.317 4.657 4.340 -0.000 0.000 0.273 62 R C 0.671 177.150 176.300 0.299 0.000 1.033 62 R CA 0.220 56.412 56.100 0.154 0.000 1.182 62 R CB 0.162 30.552 30.300 0.150 0.000 1.097 62 R HN 0.340 nan 8.270 nan 0.000 0.504 63 T N -1.387 113.298 114.554 0.220 0.000 2.912 63 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 63 T C 0.237 174.955 174.700 0.031 0.000 0.989 63 T CA -0.853 61.391 62.100 0.240 0.000 0.995 63 T CB 1.104 70.028 68.868 0.094 0.000 1.077 63 T HN 0.457 nan 8.240 nan 0.000 0.531 64 I N 1.097 121.495 120.570 -0.286 0.000 2.377 64 I HA 0.579 4.749 4.170 -0.000 0.000 0.293 64 I C 0.282 176.195 176.117 -0.341 0.000 0.987 64 I CA -1.062 59.855 61.300 -0.638 0.000 1.185 64 I CB 1.005 38.156 38.000 -1.416 0.000 1.341 64 I HN 0.956 nan 8.210 nan 0.000 0.455 65 A N 5.781 128.439 122.820 -0.271 0.000 2.450 65 A HA 0.535 4.855 4.320 -0.000 0.000 0.255 65 A C -0.001 177.476 177.584 -0.180 0.000 1.096 65 A CA 0.284 52.215 52.037 -0.176 0.000 0.778 65 A CB 0.092 19.007 19.000 -0.143 0.000 1.031 65 A HN 0.800 nan 8.150 nan 0.000 0.494 66 S N 2.084 117.706 115.700 -0.131 0.000 2.720 66 S HA 0.739 5.209 4.470 -0.000 0.000 0.287 66 S C -2.398 172.155 174.600 -0.078 0.000 1.168 66 S CA -0.793 57.340 58.200 -0.113 0.000 0.832 66 S CB 1.612 64.745 63.200 -0.112 0.000 1.166 66 S HN 0.332 nan 8.310 nan 0.000 0.493 67 P HA -0.014 nan 4.420 nan 0.000 0.222 67 P C 0.289 177.564 177.300 -0.041 0.000 1.147 67 P CA 1.130 64.201 63.100 -0.049 0.000 0.790 67 P CB -0.077 31.597 31.700 -0.042 0.000 0.780 68 K N 0.107 120.481 120.400 -0.042 0.000 2.570 68 K HA 0.383 4.703 4.320 -0.000 0.000 0.210 68 K C 0.913 177.492 176.600 -0.035 0.000 1.048 68 K CA 0.121 56.387 56.287 -0.034 0.000 1.167 68 K CB 0.306 32.788 32.500 -0.030 0.000 0.892 68 K HN 0.127 nan 8.250 nan 0.000 0.480 69 G N 2.069 110.843 108.800 -0.042 0.000 2.615 69 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 69 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 69 G C -2.996 171.872 174.900 -0.053 0.000 1.339 69 G CA -1.181 43.894 45.100 -0.042 0.000 0.884 69 G HN 0.011 nan 8.290 nan 0.000 0.559 70 P HA 0.501 nan 4.420 nan 0.000 0.275 70 P C -0.332 176.949 177.300 -0.031 0.000 1.227 70 P CA -0.398 62.674 63.100 -0.047 0.000 0.781 70 P CB 1.473 33.159 31.700 -0.023 0.000 0.906 71 V N 4.967 124.859 119.914 -0.037 0.000 2.448 71 V HA 0.314 4.434 4.120 -0.000 0.000 0.295 71 V C 0.521 176.691 176.094 0.127 0.000 1.025 71 V CA -0.650 61.658 62.300 0.013 0.000 0.859 71 V CB 1.159 32.970 31.823 -0.020 0.000 0.988 71 V HN 0.399 nan 8.190 nan 0.000 0.431 72 I N 3.447 124.084 120.570 0.112 0.000 2.779 72 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 72 I C 0.763 176.975 176.117 0.158 0.000 1.134 72 I CA -0.175 61.201 61.300 0.126 0.000 1.398 72 I CB 0.300 38.322 38.000 0.037 0.000 1.404 72 I HN 0.587 nan 8.210 nan 0.000 0.587 73 Q N 3.920 123.752 119.800 0.054 0.000 2.392 73 Q HA 0.153 4.493 4.340 -0.000 0.000 0.262 73 Q C 0.536 176.382 176.000 -0.258 0.000 1.003 73 Q CA 0.053 55.722 55.803 -0.225 0.000 0.888 73 Q CB 1.216 29.730 28.738 -0.374 0.000 1.260 73 Q HN 0.640 nan 8.270 nan 0.000 0.435 74 M N 0.883 120.226 119.600 -0.427 0.000 2.216 74 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 74 M C -0.327 175.482 176.300 -0.819 0.000 1.080 74 M CA 1.343 56.232 55.300 -0.686 0.000 1.153 74 M CB 0.366 32.359 32.600 -1.010 0.000 1.356 74 M HN 0.516 nan 8.290 nan 0.000 0.432 75 Y N -0.692 119.463 120.300 -0.242 0.000 2.499 75 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 75 Y C -0.480 175.349 175.900 -0.119 0.000 0.987 75 Y CA -1.288 56.733 58.100 -0.132 0.000 1.044 75 Y CB 1.640 40.062 38.460 -0.064 0.000 1.245 75 Y HN -0.194 nan 8.280 nan 0.000 0.461 76 T N 2.354 116.983 114.554 0.125 0.000 3.109 76 T HA 0.254 4.604 4.350 -0.000 0.000 0.311 76 T C -1.392 173.326 174.700 0.030 0.000 1.011 76 T CA -0.946 61.198 62.100 0.074 0.000 1.026 76 T CB 0.821 69.721 68.868 0.053 0.000 1.047 76 T HN 0.543 nan 8.240 nan 0.000 0.448 77 N N 3.213 121.901 118.700 -0.020 0.000 2.690 77 N HA 0.193 4.933 4.740 -0.000 0.000 0.255 77 N C 1.090 176.451 175.510 -0.249 0.000 1.195 77 N CA -0.338 52.658 53.050 -0.090 0.000 0.790 77 N CB 1.008 39.488 38.487 -0.011 0.000 1.216 77 N HN 0.311 nan 8.380 nan 0.000 0.528 78 V N 1.324 120.963 119.914 -0.458 0.000 2.324 78 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 78 V C 1.742 177.646 176.094 -0.317 0.000 1.060 78 V CA 1.715 63.608 62.300 -0.678 0.000 1.042 78 V CB -0.191 31.274 31.823 -0.596 0.000 0.650 78 V HN 0.532 nan 8.190 nan 0.000 0.450 79 D N -0.214 120.068 120.400 -0.197 0.000 2.117 79 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 79 D C 2.272 178.512 176.300 -0.101 0.000 0.987 79 D CA 1.372 55.299 54.000 -0.122 0.000 0.829 79 D CB -0.139 40.605 40.800 -0.094 0.000 0.961 79 D HN 0.563 nan 8.370 nan 0.000 0.460 80 Q N 0.108 119.849 119.800 -0.097 0.000 2.444 80 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 80 Q C -0.205 175.764 176.000 -0.052 0.000 0.948 80 Q CA 0.061 55.817 55.803 -0.077 0.000 0.946 80 Q CB 0.412 29.103 28.738 -0.078 0.000 1.027 80 Q HN 0.078 nan 8.270 nan 0.000 0.513 81 D N -0.083 120.286 120.400 -0.053 0.000 2.800 81 D HA -0.162 4.478 4.640 -0.000 0.000 0.232 81 D C -1.324 175.044 176.300 0.113 0.000 1.137 81 D CA 0.597 54.617 54.000 0.034 0.000 0.718 81 D CB -1.058 39.763 40.800 0.034 0.000 1.084 81 D HN 0.196 nan 8.370 nan 0.000 0.432 82 L N -0.736 120.549 121.223 0.104 0.000 2.333 82 L HA 0.836 5.176 4.340 -0.000 0.000 0.269 82 L C 0.208 177.229 176.870 0.252 0.000 1.010 82 L CA -1.122 53.838 54.840 0.201 0.000 0.818 82 L CB 2.174 44.339 42.059 0.176 0.000 1.306 82 L HN 0.021 nan 8.230 nan 0.000 0.430 83 V N -1.097 118.962 119.914 0.241 0.000 3.048 83 V HA 1.014 5.134 4.120 -0.000 0.000 0.303 83 V C -0.922 175.022 176.094 -0.251 0.000 1.214 83 V CA -0.176 62.102 62.300 -0.036 0.000 0.984 83 V CB 1.863 33.551 31.823 -0.225 0.000 1.054 83 V HN 0.810 nan 8.190 nan 0.000 0.430 84 G N 3.153 111.590 108.800 -0.604 0.000 2.746 84 G HA2 0.674 4.634 3.960 -0.000 0.000 0.297 84 G HA3 0.674 4.634 3.960 -0.000 0.000 0.297 84 G C -1.641 172.838 174.900 -0.702 0.000 1.426 84 G CA -0.609 44.002 45.100 -0.816 0.000 0.989 84 G HN 0.820 nan 8.290 nan 0.000 0.520 85 W N 0.267 121.401 121.300 -0.276 0.000 2.820 85 W HA 0.446 5.106 4.660 -0.000 0.000 0.350 85 W C -2.420 173.973 176.519 -0.209 0.000 1.116 85 W CA -1.961 55.258 57.345 -0.209 0.000 1.146 85 W CB 1.891 31.276 29.460 -0.126 0.000 1.433 85 W HN 0.272 nan 8.180 nan 0.000 0.561 86 P HA 0.078 nan 4.420 nan 0.000 0.268 86 P C -0.235 177.091 177.300 0.043 0.000 1.205 86 P CA 0.254 63.363 63.100 0.015 0.000 0.771 86 P CB 0.419 32.120 31.700 0.001 0.000 0.858 87 A N 5.350 128.189 122.820 0.031 0.000 2.511 87 A HA 0.269 4.589 4.320 -0.000 0.000 0.242 87 A C -1.895 175.691 177.584 0.004 0.000 1.069 87 A CA -0.747 51.310 52.037 0.032 0.000 0.763 87 A CB -1.378 17.646 19.000 0.039 0.000 1.001 87 A HN 0.435 nan 8.150 nan 0.000 0.498 88 P HA 0.020 nan 4.420 nan 0.000 0.267 88 P C -0.392 176.892 177.300 -0.028 0.000 1.201 88 P CA 0.053 63.125 63.100 -0.045 0.000 0.775 88 P CB 0.364 32.022 31.700 -0.070 0.000 0.854 89 Q N 1.453 121.235 119.800 -0.031 0.000 2.286 89 Q HA 0.293 4.633 4.340 -0.000 0.000 0.267 89 Q C 1.345 177.333 176.000 -0.021 0.000 1.028 89 Q CA 1.290 57.080 55.803 -0.020 0.000 0.901 89 Q CB 0.319 29.045 28.738 -0.021 0.000 1.183 89 Q HN 0.886 nan 8.270 nan 0.000 0.392 90 G N 2.019 110.811 108.800 -0.013 0.000 2.316 90 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.203 90 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.203 90 G C 0.317 175.211 174.900 -0.011 0.000 0.999 90 G CA 0.132 45.225 45.100 -0.012 0.000 0.649 90 G HN 0.689 nan 8.290 nan 0.000 0.489 91 S N -0.015 115.678 115.700 -0.012 0.000 2.608 91 S HA 0.727 5.197 4.470 -0.000 0.000 0.261 91 S C 0.136 174.735 174.600 -0.003 0.000 1.314 91 S CA -0.046 58.147 58.200 -0.010 0.000 0.992 91 S CB 1.739 64.936 63.200 -0.005 0.000 0.935 91 S HN 0.553 nan 8.310 nan 0.000 0.564 92 R N 0.418 120.915 120.500 -0.004 0.000 2.534 92 R HA 0.512 4.852 4.340 -0.000 0.000 0.301 92 R C -0.814 175.488 176.300 0.004 0.000 0.961 92 R CA -0.323 55.775 56.100 -0.003 0.000 0.871 92 R CB 2.051 32.344 30.300 -0.012 0.000 1.170 92 R HN 0.696 nan 8.270 nan 0.000 0.446 93 S N 2.863 118.570 115.700 0.012 0.000 2.585 93 S HA 0.429 4.899 4.470 -0.000 0.000 0.277 93 S C 0.123 174.717 174.600 -0.009 0.000 1.241 93 S CA -0.676 57.538 58.200 0.023 0.000 1.041 93 S CB 0.887 64.115 63.200 0.048 0.000 0.987 93 S HN 0.330 nan 8.310 nan 0.000 0.512 94 L N 1.775 122.992 121.223 -0.011 0.000 2.469 94 L HA 0.552 4.892 4.340 -0.000 0.000 0.253 94 L C 0.588 177.411 176.870 -0.079 0.000 1.143 94 L CA -0.580 54.213 54.840 -0.080 0.000 0.804 94 L CB 0.883 42.907 42.059 -0.059 0.000 1.214 94 L HN 0.682 nan 8.230 nan 0.000 0.476 95 T N -2.014 112.430 114.554 -0.184 0.000 2.893 95 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 95 T C -2.739 171.955 174.700 -0.009 0.000 1.028 95 T CA -2.231 59.820 62.100 -0.082 0.000 0.995 95 T CB 1.729 70.562 68.868 -0.059 0.000 1.051 95 T HN 0.161 nan 8.240 nan 0.000 0.470 96 P HA 0.158 nan 4.420 nan 0.000 0.268 96 P C -0.124 177.279 177.300 0.172 0.000 1.208 96 P CA -0.605 62.543 63.100 0.080 0.000 0.777 96 P CB 0.308 32.032 31.700 0.041 0.000 0.875 97 C N 3.026 122.403 119.300 0.129 0.000 2.566 97 C HA 0.291 4.751 4.460 -0.000 0.000 0.393 97 C C 0.693 175.703 174.990 0.034 0.000 1.309 97 C CA 0.287 59.365 59.018 0.101 0.000 1.801 97 C CB -1.621 26.157 27.740 0.064 0.000 2.493 97 C HN 0.655 nan 8.230 nan 0.000 0.575 98 T N 2.204 116.749 114.554 -0.014 0.000 3.390 98 T HA 0.377 4.727 4.350 -0.000 0.000 0.315 98 T C 0.360 175.030 174.700 -0.049 0.000 1.799 98 T CA -0.148 61.939 62.100 -0.022 0.000 1.553 98 T CB -0.359 68.502 68.868 -0.011 0.000 1.002 98 T HN 1.088 nan 8.240 nan 0.000 0.715 99 C N -1.914 117.364 119.300 -0.038 0.000 4.449 99 C HA 0.631 5.091 4.460 -0.000 0.000 0.358 99 C C 1.668 176.646 174.990 -0.021 0.000 1.946 99 C CA -0.127 58.868 59.018 -0.037 0.000 1.718 99 C CB -0.748 26.957 27.740 -0.058 0.000 2.875 99 C HN 1.182 nan 8.230 nan 0.000 0.591 100 G N 2.737 111.530 108.800 -0.012 0.000 2.356 100 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.296 100 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.296 100 G C -0.023 174.873 174.900 -0.007 0.000 1.022 100 G CA 0.761 45.859 45.100 -0.004 0.000 0.961 100 G HN 1.010 nan 8.290 nan 0.000 0.510 101 S N -0.278 115.414 115.700 -0.013 0.000 2.562 101 S HA 0.404 4.874 4.470 -0.000 0.000 0.281 101 S C 1.561 176.144 174.600 -0.029 0.000 1.333 101 S CA 0.150 58.339 58.200 -0.018 0.000 1.052 101 S CB 1.363 64.553 63.200 -0.016 0.000 0.884 101 S HN 1.001 nan 8.310 nan 0.000 0.506 102 S N 0.442 116.123 115.700 -0.032 0.000 2.535 102 S HA 0.126 4.596 4.470 -0.000 0.000 0.214 102 S C -0.131 174.421 174.600 -0.080 0.000 0.980 102 S CA -0.269 57.909 58.200 -0.036 0.000 0.907 102 S CB 0.054 63.243 63.200 -0.019 0.000 0.790 102 S HN 0.637 nan 8.310 nan 0.000 0.510 103 D N 2.215 122.545 120.400 -0.118 0.000 2.373 103 D HA 0.463 5.103 4.640 -0.000 0.000 0.227 103 D C -0.637 175.407 176.300 -0.426 0.000 1.091 103 D CA -0.112 53.748 54.000 -0.235 0.000 0.840 103 D CB 1.501 42.203 40.800 -0.165 0.000 1.060 103 D HN 0.281 nan 8.370 nan 0.000 0.502 104 L N 2.010 122.925 121.223 -0.513 0.000 2.334 104 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 104 L C -0.903 175.489 176.870 -0.797 0.000 1.013 104 L CA -1.096 53.413 54.840 -0.553 0.000 0.816 104 L CB 1.166 43.007 42.059 -0.363 0.000 1.278 104 L HN 0.224 nan 8.230 nan 0.000 0.431 105 Y N 2.087 122.339 120.300 -0.079 0.000 2.326 105 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 105 Y C -0.299 175.550 175.900 -0.084 0.000 0.962 105 Y CA -0.786 57.277 58.100 -0.062 0.000 1.167 105 Y CB 1.795 40.234 38.460 -0.034 0.000 1.148 105 Y HN 0.301 nan 8.280 nan 0.000 0.463 106 L N 4.683 125.910 121.223 0.007 0.000 2.276 106 L HA 0.622 4.962 4.340 -0.000 0.000 0.286 106 L C -0.956 175.910 176.870 -0.006 0.000 1.061 106 L CA -0.465 54.340 54.840 -0.058 0.000 0.807 106 L CB 0.783 42.741 42.059 -0.169 0.000 1.177 106 L HN 0.411 nan 8.230 nan 0.000 0.429 107 V N 4.887 124.798 119.914 -0.006 0.000 2.364 107 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 107 V C 0.695 176.773 176.094 -0.026 0.000 1.036 107 V CA -0.132 62.171 62.300 0.005 0.000 0.880 107 V CB 0.978 32.806 31.823 0.008 0.000 0.991 107 V HN 0.961 nan 8.190 nan 0.000 0.460 108 T N 2.463 116.995 114.554 -0.038 0.000 2.881 108 T HA 0.331 4.681 4.350 -0.000 0.000 0.278 108 T C 1.193 175.806 174.700 -0.145 0.000 0.982 108 T CA -0.520 61.507 62.100 -0.121 0.000 0.989 108 T CB 0.934 69.672 68.868 -0.217 0.000 1.058 108 T HN 0.735 nan 8.240 nan 0.000 0.529 109 R N -0.063 120.265 120.500 -0.287 0.000 2.341 109 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 109 R C 0.951 177.016 176.300 -0.392 0.000 1.082 109 R CA 1.214 57.110 56.100 -0.339 0.000 1.017 109 R CB -0.623 29.450 30.300 -0.379 0.000 0.860 109 R HN 0.705 nan 8.270 nan 0.000 0.473 110 H N 0.349 119.417 119.070 -0.004 0.000 2.517 110 H HA 0.359 4.915 4.556 -0.000 0.000 0.282 110 H C 0.638 176.003 175.328 0.061 0.000 1.023 110 H CA 0.179 56.253 56.048 0.043 0.000 1.169 110 H CB 0.816 30.628 29.762 0.084 0.000 1.454 110 H HN 0.385 nan 8.280 nan 0.000 0.556 111 A N 1.241 124.107 122.820 0.076 0.000 2.930 111 A HA -0.187 4.133 4.320 -0.000 0.000 0.273 111 A C -0.677 176.969 177.584 0.103 0.000 1.435 111 A CA 0.722 52.801 52.037 0.070 0.000 0.780 111 A CB -1.875 17.177 19.000 0.087 0.000 1.034 111 A HN 0.322 nan 8.150 nan 0.000 0.562 112 D N -0.650 119.829 120.400 0.132 0.000 2.198 112 D HA 0.537 5.177 4.640 -0.000 0.000 0.247 112 D C 0.112 176.481 176.300 0.115 0.000 1.010 112 D CA 0.491 54.585 54.000 0.157 0.000 0.880 112 D CB 1.986 42.962 40.800 0.292 0.000 1.209 112 D HN 0.944 nan 8.370 nan 0.000 0.451 113 V N 2.292 122.263 119.914 0.094 0.000 2.376 113 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 113 V C -0.466 175.698 176.094 0.117 0.000 1.015 113 V CA -0.713 61.640 62.300 0.088 0.000 0.834 113 V CB 0.530 32.381 31.823 0.047 0.000 1.001 113 V HN 0.494 nan 8.190 nan 0.000 0.428 114 I N 5.174 125.821 120.570 0.129 0.000 2.377 114 I HA 0.732 4.902 4.170 -0.000 0.000 0.293 114 I C -2.478 173.716 176.117 0.128 0.000 0.987 114 I CA -2.526 58.847 61.300 0.122 0.000 1.185 114 I CB 2.171 40.239 38.000 0.114 0.000 1.341 114 I HN 0.382 nan 8.210 nan 0.000 0.455 115 P HA 0.150 nan 4.420 nan 0.000 0.271 115 P C -0.665 176.608 177.300 -0.046 0.000 1.216 115 P CA -0.008 63.137 63.100 0.074 0.000 0.776 115 P CB 1.699 33.485 31.700 0.143 0.000 0.881 116 V N 1.078 120.900 119.914 -0.155 0.000 2.808 116 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 116 V C -0.687 175.323 176.094 -0.141 0.000 1.099 116 V CA -1.041 61.191 62.300 -0.113 0.000 0.920 116 V CB 2.483 34.244 31.823 -0.104 0.000 1.014 116 V HN 0.313 nan 8.190 nan 0.000 0.425 117 R N 2.959 123.416 120.500 -0.071 0.000 2.207 117 R HA 0.425 4.765 4.340 -0.000 0.000 0.334 117 R C 0.103 176.396 176.300 -0.011 0.000 1.013 117 R CA -0.756 55.310 56.100 -0.057 0.000 0.858 117 R CB 0.989 31.270 30.300 -0.031 0.000 1.094 117 R HN 0.999 nan 8.270 nan 0.000 0.457 118 R N 3.484 123.979 120.500 -0.009 0.000 2.561 118 R HA -0.043 4.297 4.340 -0.000 0.000 0.347 118 R C 0.412 176.747 176.300 0.058 0.000 0.916 118 R CA 0.557 56.697 56.100 0.068 0.000 1.063 118 R CB 0.350 30.690 30.300 0.066 0.000 0.916 118 R HN 0.380 nan 8.270 nan 0.000 0.410 119 R N 3.085 123.629 120.500 0.074 0.000 2.317 119 R HA 0.177 4.517 4.340 -0.000 0.000 0.208 119 R C 0.004 176.318 176.300 0.024 0.000 0.914 119 R CA 0.602 56.725 56.100 0.039 0.000 1.060 119 R CB 0.799 31.121 30.300 0.036 0.000 1.015 119 R HN 0.850 nan 8.270 nan 0.000 0.498 120 G N 1.316 110.136 108.800 0.033 0.000 2.299 120 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 120 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 120 G C -0.223 174.646 174.900 -0.051 0.000 2.786 120 G CA -0.156 44.941 45.100 -0.005 0.000 1.025 120 G HN 0.069 nan 8.290 nan 0.000 0.582 121 D N 0.192 120.579 120.400 -0.022 0.000 4.082 121 D HA -0.322 4.318 4.640 -0.000 0.000 0.219 121 D C 1.785 177.898 176.300 -0.312 0.000 1.343 121 D CA 4.148 58.101 54.000 -0.079 0.000 2.348 121 D CB -1.141 39.601 40.800 -0.097 0.000 1.236 121 D HN 1.562 nan 8.370 nan 0.000 0.406 122 S N -1.277 114.105 115.700 -0.530 0.000 2.952 122 S HA 0.526 4.995 4.470 -0.000 0.000 0.251 122 S C 0.063 174.088 174.600 -0.959 0.000 1.021 122 S CA -0.236 57.258 58.200 -1.177 0.000 1.067 122 S CB 1.212 64.021 63.200 -0.653 0.000 1.002 122 S HN 0.539 nan 8.310 nan 0.000 0.574 123 R N 0.195 120.462 120.500 -0.389 0.000 2.707 123 R HA 0.766 5.106 4.340 -0.000 0.000 0.272 123 R C -0.903 175.543 176.300 0.242 0.000 1.011 123 R CA 0.148 56.253 56.100 0.009 0.000 0.893 123 R CB 1.612 31.895 30.300 -0.028 0.000 1.233 123 R HN 0.330 nan 8.270 nan 0.000 0.464 124 G N 0.545 109.487 108.800 0.236 0.000 2.732 124 G HA2 0.424 4.384 3.960 -0.000 0.000 0.296 124 G HA3 0.424 4.384 3.960 -0.000 0.000 0.296 124 G C -1.546 173.408 174.900 0.089 0.000 1.448 124 G CA -0.609 44.586 45.100 0.158 0.000 0.911 124 G HN 0.490 nan 8.290 nan 0.000 0.528 125 S N 0.280 116.006 115.700 0.044 0.000 2.525 125 S HA 0.485 4.955 4.470 -0.000 0.000 0.278 125 S C 0.375 174.982 174.600 0.011 0.000 1.234 125 S CA -0.513 57.705 58.200 0.030 0.000 1.058 125 S CB 1.093 64.306 63.200 0.020 0.000 0.983 125 S HN 0.460 nan 8.310 nan 0.000 0.495 126 L N 3.658 124.890 121.223 0.015 0.000 2.360 126 L HA 0.137 4.477 4.340 -0.000 0.000 0.276 126 L C 0.708 177.581 176.870 0.006 0.000 1.121 126 L CA -0.503 54.340 54.840 0.006 0.000 0.845 126 L CB 0.417 42.485 42.059 0.015 0.000 1.143 126 L HN 0.619 nan 8.230 nan 0.000 0.452 127 L N 2.098 123.323 121.223 0.002 0.000 2.217 127 L HA -0.059 4.280 4.340 -0.000 0.000 0.211 127 L C 0.807 177.680 176.870 0.006 0.000 1.107 127 L CA 1.032 55.875 54.840 0.005 0.000 0.783 127 L CB -0.379 41.686 42.059 0.010 0.000 0.919 127 L HN 0.652 nan 8.230 nan 0.000 0.442 128 S N -1.753 113.950 115.700 0.004 0.000 2.746 128 S HA 0.546 5.016 4.470 -0.000 0.000 0.273 128 S C -2.589 172.008 174.600 -0.005 0.000 1.172 128 S CA -1.455 56.742 58.200 -0.004 0.000 1.116 128 S CB 1.158 64.350 63.200 -0.013 0.000 1.057 128 S HN -0.168 nan 8.310 nan 0.000 0.483 129 P HA 0.212 nan 4.420 nan 0.000 0.266 129 P C -0.338 176.962 177.300 -0.000 0.000 1.193 129 P CA -0.079 63.028 63.100 0.011 0.000 0.770 129 P CB 0.447 32.155 31.700 0.012 0.000 0.836 130 R N 2.614 123.131 120.500 0.029 0.000 2.808 130 R HA 0.534 4.874 4.340 -0.000 0.000 0.272 130 R C -2.779 173.572 176.300 0.085 0.000 0.995 130 R CA -2.446 53.670 56.100 0.027 0.000 0.917 130 R CB 0.364 30.709 30.300 0.075 0.000 1.217 130 R HN 0.203 nan 8.270 nan 0.000 0.471 131 P HA 0.165 nan 4.420 nan 0.000 0.272 131 P C 1.205 178.602 177.300 0.161 0.000 1.223 131 P CA -0.265 62.899 63.100 0.108 0.000 0.784 131 P CB 0.417 32.175 31.700 0.096 0.000 0.923 132 I N 0.154 120.802 120.570 0.129 0.000 2.335 132 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 132 I C 1.603 177.812 176.117 0.153 0.000 1.129 132 I CA 2.079 63.463 61.300 0.140 0.000 1.402 132 I CB -1.017 37.047 38.000 0.107 0.000 1.069 132 I HN 0.243 nan 8.210 nan 0.000 0.424 133 S N 0.711 116.498 115.700 0.146 0.000 2.419 133 S HA -0.281 4.189 4.470 -0.000 0.000 0.233 133 S C 2.092 176.807 174.600 0.191 0.000 1.016 133 S CA 1.102 59.389 58.200 0.146 0.000 0.974 133 S CB -1.122 62.151 63.200 0.122 0.000 0.786 133 S HN 0.711 nan 8.310 nan 0.000 0.492 134 Y N 2.109 122.470 120.300 0.102 0.000 2.263 134 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 134 Y C 1.919 177.924 175.900 0.174 0.000 1.130 134 Y CA 0.837 59.010 58.100 0.121 0.000 1.179 134 Y CB -0.248 38.254 38.460 0.069 0.000 0.998 134 Y HN 0.180 nan 8.280 nan 0.000 0.532 135 L N 0.522 121.750 121.223 0.009 0.000 2.341 135 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 135 L C 0.776 177.726 176.870 0.133 0.000 1.115 135 L CA 0.798 55.640 54.840 0.003 0.000 0.820 135 L CB -1.288 40.871 42.059 0.168 0.000 0.944 135 L HN 0.061 nan 8.230 nan 0.000 0.452 136 K N 0.258 120.737 120.400 0.132 0.000 2.511 136 K HA 0.159 4.479 4.320 -0.000 0.000 0.280 136 K C 1.208 177.875 176.600 0.111 0.000 1.008 136 K CA 0.877 57.245 56.287 0.134 0.000 1.050 136 K CB 0.140 32.713 32.500 0.122 0.000 0.889 136 K HN 0.344 nan 8.250 nan 0.000 0.484 137 G N 1.629 110.510 108.800 0.134 0.000 2.217 137 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 137 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 137 G C 0.762 175.733 174.900 0.117 0.000 0.990 137 G CA 0.350 45.522 45.100 0.120 0.000 0.627 137 G HN 0.557 nan 8.290 nan 0.000 0.522 138 S N 0.772 116.561 115.700 0.148 0.000 2.575 138 S HA 0.382 4.852 4.470 -0.000 0.000 0.215 138 S C 1.175 176.005 174.600 0.383 0.000 0.966 138 S CA 0.551 58.870 58.200 0.199 0.000 0.911 138 S CB 0.322 63.590 63.200 0.114 0.000 0.780 138 S HN 0.576 nan 8.310 nan 0.000 0.514 139 S N 1.101 116.968 115.700 0.279 0.000 2.549 139 S HA 0.403 4.873 4.470 -0.000 0.000 0.286 139 S C 1.394 176.142 174.600 0.246 0.000 1.314 139 S CA 0.534 58.809 58.200 0.125 0.000 1.062 139 S CB 0.672 63.875 63.200 0.005 0.000 0.865 139 S HN 0.681 nan 8.310 nan 0.000 0.498 140 G N 2.169 111.094 108.800 0.208 0.000 2.176 140 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.253 140 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.253 140 G C 0.358 175.401 174.900 0.238 0.000 0.979 140 G CA -0.210 45.042 45.100 0.254 0.000 0.641 140 G HN 1.098 nan 8.290 nan 0.000 0.530 141 G N 0.413 109.360 108.800 0.245 0.000 2.539 141 G HA2 0.649 4.609 3.960 -0.000 0.000 0.258 141 G HA3 0.649 4.609 3.960 -0.000 0.000 0.258 141 G C -1.823 173.165 174.900 0.147 0.000 1.202 141 G CA -0.504 44.701 45.100 0.176 0.000 0.851 141 G HN 0.280 nan 8.290 nan 0.000 0.556 142 P HA 0.253 nan 4.420 nan 0.000 0.277 142 P C -0.763 176.536 177.300 -0.001 0.000 1.240 142 P CA -0.384 62.744 63.100 0.047 0.000 0.798 142 P CB 1.767 33.488 31.700 0.035 0.000 0.979 143 L N 2.973 124.159 121.223 -0.062 0.000 2.324 143 L HA 0.275 4.615 4.340 -0.000 0.000 0.274 143 L C -0.239 176.557 176.870 -0.123 0.000 1.012 143 L CA -0.956 53.783 54.840 -0.169 0.000 0.859 143 L CB 0.867 42.673 42.059 -0.421 0.000 1.224 143 L HN 0.218 nan 8.230 nan 0.000 0.429 144 L N 3.042 124.245 121.223 -0.033 0.000 2.439 144 L HA 0.452 4.792 4.340 -0.000 0.000 0.259 144 L C 0.317 177.224 176.870 0.061 0.000 1.129 144 L CA -0.262 54.605 54.840 0.045 0.000 0.803 144 L CB 1.320 43.444 42.059 0.110 0.000 1.161 144 L HN 0.637 nan 8.230 nan 0.000 0.462 145 C N -0.057 119.311 119.300 0.112 0.000 2.407 145 C HA 0.587 5.047 4.460 -0.000 0.000 0.366 145 C C -1.294 173.844 174.990 0.247 0.000 1.213 145 C CA -1.586 57.495 59.018 0.105 0.000 2.011 145 C CB 1.246 29.019 27.740 0.056 0.000 2.306 145 C HN 0.750 nan 8.230 nan 0.000 0.527 146 P HA -0.089 nan 4.420 nan 0.000 0.218 146 P C 1.119 178.492 177.300 0.122 0.000 1.147 146 P CA 2.772 66.033 63.100 0.269 0.000 0.827 146 P CB -0.024 31.792 31.700 0.193 0.000 0.778 147 A N -1.717 121.168 122.820 0.108 0.000 2.308 147 A HA 0.506 4.826 4.320 -0.000 0.000 0.217 147 A C 1.417 179.147 177.584 0.245 0.000 1.216 147 A CA 0.528 52.628 52.037 0.104 0.000 0.864 147 A CB -0.826 18.160 19.000 -0.022 0.000 0.902 147 A HN 0.214 nan 8.150 nan 0.000 0.499 148 G N -0.440 108.494 108.800 0.224 0.000 2.171 148 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.238 148 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.238 148 G C -0.335 174.666 174.900 0.167 0.000 1.039 148 G CA 0.272 45.475 45.100 0.172 0.000 0.759 148 G HN 0.676 nan 8.290 nan 0.000 0.501 149 H N -0.169 118.918 119.070 0.029 0.000 2.492 149 H HA 0.703 5.259 4.556 -0.000 0.000 0.345 149 H C 0.658 175.990 175.328 0.007 0.000 1.136 149 H CA 0.085 56.144 56.048 0.019 0.000 1.202 149 H CB 1.682 31.454 29.762 0.016 0.000 1.524 149 H HN 0.595 nan 8.280 nan 0.000 0.506 150 A N 2.689 125.544 122.820 0.059 0.000 2.522 150 A HA 0.196 4.516 4.320 -0.000 0.000 0.256 150 A C 0.686 178.283 177.584 0.021 0.000 1.086 150 A CA -0.033 52.017 52.037 0.023 0.000 0.763 150 A CB -0.135 18.867 19.000 0.003 0.000 1.024 150 A HN 0.636 nan 8.150 nan 0.000 0.502 151 V N 2.792 122.693 119.914 -0.022 0.000 2.908 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.240 151 V C 1.368 177.454 176.094 -0.013 0.000 1.117 151 V CA 1.522 63.802 62.300 -0.034 0.000 1.133 151 V CB 0.011 31.763 31.823 -0.118 0.000 0.857 151 V HN 1.146 nan 8.190 nan 0.000 0.478 152 G N -0.707 108.041 108.800 -0.087 0.000 2.663 152 G HA2 0.586 4.546 3.960 -0.000 0.000 0.299 152 G HA3 0.586 4.546 3.960 -0.000 0.000 0.299 152 G C -2.476 172.449 174.900 0.041 0.000 1.372 152 G CA -0.474 44.661 45.100 0.058 0.000 0.781 152 G HN -0.069 nan 8.290 nan 0.000 0.491 153 L N 0.409 121.730 121.223 0.162 0.000 2.381 153 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 153 L C -0.542 176.494 176.870 0.276 0.000 0.988 153 L CA -0.857 54.084 54.840 0.168 0.000 0.824 153 L CB 1.515 43.652 42.059 0.129 0.000 1.263 153 L HN 0.519 nan 8.230 nan 0.000 0.410 154 F N 3.663 123.674 119.950 0.101 0.000 2.602 154 F HA 0.118 4.645 4.527 -0.000 0.000 0.385 154 F C 1.222 177.092 175.800 0.118 0.000 1.063 154 F CA 0.702 58.773 58.000 0.119 0.000 1.233 154 F CB 0.402 39.444 39.000 0.069 0.000 1.067 154 F HN 0.631 nan 8.300 nan 0.000 0.564 155 R N 3.344 123.650 120.500 -0.324 0.000 2.144 155 R HA 0.586 4.926 4.340 -0.000 0.000 0.195 155 R C -0.620 175.299 176.300 -0.635 0.000 1.077 155 R CA 0.610 56.469 56.100 -0.401 0.000 1.120 155 R CB 0.428 30.643 30.300 -0.141 0.000 1.060 155 R HN 0.692 nan 8.270 nan 0.000 0.520 156 A N 0.003 122.505 122.820 -0.531 0.000 2.606 156 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 156 A C -1.682 175.908 177.584 0.010 0.000 1.082 156 A CA -0.513 51.324 52.037 -0.334 0.000 0.685 156 A CB 1.540 20.427 19.000 -0.187 0.000 1.284 156 A HN 0.273 nan 8.150 nan 0.000 0.408 157 A N 0.223 123.109 122.820 0.109 0.000 2.301 157 A HA 0.628 4.948 4.320 -0.000 0.000 0.312 157 A C -0.531 177.129 177.584 0.127 0.000 1.182 157 A CA -0.398 51.789 52.037 0.249 0.000 0.826 157 A CB 0.652 19.814 19.000 0.269 0.000 1.134 157 A HN 1.363 nan 8.150 nan 0.000 0.501 158 V N 2.827 122.817 119.914 0.127 0.000 2.304 158 V HA 0.347 4.467 4.120 -0.000 0.000 0.262 158 V C 0.151 176.287 176.094 0.070 0.000 1.061 158 V CA -0.344 62.002 62.300 0.076 0.000 0.872 158 V CB -0.794 31.071 31.823 0.070 0.000 1.077 158 V HN 1.089 nan 8.190 nan 0.000 0.480 159 C N 2.140 121.475 119.300 0.058 0.000 3.044 159 C HA 1.008 5.468 4.460 -0.000 0.000 0.315 159 C C -0.107 174.906 174.990 0.038 0.000 1.320 159 C CA -0.557 58.493 59.018 0.054 0.000 1.582 159 C CB 1.807 29.587 27.740 0.067 0.000 2.039 159 C HN 0.633 nan 8.230 nan 0.000 0.466 160 T N 1.076 115.651 114.554 0.035 0.000 3.097 160 T HA 0.603 4.953 4.350 -0.000 0.000 0.332 160 T C -0.158 174.558 174.700 0.027 0.000 1.269 160 T CA -0.562 61.554 62.100 0.027 0.000 1.076 160 T CB 1.345 70.227 68.868 0.022 0.000 1.209 160 T HN 0.893 nan 8.240 nan 0.000 0.474 161 R N 0.705 121.219 120.500 0.024 0.000 3.989 161 R HA -0.218 4.122 4.340 -0.000 0.000 0.377 161 R C 1.134 177.451 176.300 0.028 0.000 1.158 161 R CA 1.514 57.628 56.100 0.023 0.000 1.035 161 R CB -2.172 28.140 30.300 0.020 0.000 1.557 161 R HN 1.807 nan 8.270 nan 0.000 0.551 162 G N -1.622 107.198 108.800 0.034 0.000 2.157 162 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.239 162 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.239 162 G C -0.020 174.911 174.900 0.051 0.000 0.982 162 G CA 0.098 45.223 45.100 0.043 0.000 0.650 162 G HN 0.286 nan 8.290 nan 0.000 0.527 163 V N 0.845 120.787 119.914 0.047 0.000 2.495 163 V HA 0.801 4.921 4.120 -0.000 0.000 0.298 163 V C 0.601 176.729 176.094 0.057 0.000 1.031 163 V CA -0.371 61.959 62.300 0.050 0.000 0.871 163 V CB 1.703 33.547 31.823 0.035 0.000 0.988 163 V HN 1.117 nan 8.190 nan 0.000 0.432 164 A N 4.018 126.881 122.820 0.072 0.000 2.309 164 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 164 A C 0.640 178.261 177.584 0.062 0.000 1.206 164 A CA -0.325 51.760 52.037 0.080 0.000 0.850 164 A CB 0.477 19.543 19.000 0.109 0.000 1.118 164 A HN 0.909 nan 8.150 nan 0.000 0.523 165 K N 1.410 121.843 120.400 0.055 0.000 2.276 165 K HA 0.427 4.747 4.320 -0.000 0.000 0.198 165 K C 0.696 177.324 176.600 0.047 0.000 1.052 165 K CA 1.315 57.627 56.287 0.042 0.000 0.984 165 K CB 0.526 33.046 32.500 0.034 0.000 0.836 165 K HN 0.808 nan 8.250 nan 0.000 0.490 166 A N -0.010 122.849 122.820 0.065 0.000 2.524 166 A HA 0.749 5.069 4.320 -0.000 0.000 0.286 166 A C -1.439 176.221 177.584 0.127 0.000 1.203 166 A CA -0.586 51.498 52.037 0.079 0.000 0.736 166 A CB 1.387 20.430 19.000 0.072 0.000 1.322 166 A HN 0.025 nan 8.150 nan 0.000 0.424 167 V N -1.681 118.337 119.914 0.172 0.000 2.888 167 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 167 V C -1.748 174.549 176.094 0.338 0.000 1.114 167 V CA -0.868 61.620 62.300 0.312 0.000 0.940 167 V CB 2.007 33.998 31.823 0.280 0.000 1.021 167 V HN 0.723 nan 8.190 nan 0.000 0.426 168 D N 3.918 124.497 120.400 0.299 0.000 2.168 168 D HA 0.720 5.360 4.640 -0.000 0.000 0.246 168 D C -0.684 175.763 176.300 0.246 0.000 1.050 168 D CA 0.294 54.373 54.000 0.132 0.000 0.857 168 D CB 2.154 42.952 40.800 -0.004 0.000 1.169 168 D HN 0.707 nan 8.370 nan 0.000 0.453 169 F N -1.092 118.899 119.950 0.068 0.000 2.643 169 F HA 0.575 5.102 4.527 -0.000 0.000 0.314 169 F C -0.904 174.898 175.800 0.003 0.000 1.096 169 F CA -1.316 56.723 58.000 0.065 0.000 0.953 169 F CB 0.791 39.862 39.000 0.118 0.000 1.345 169 F HN 0.062 nan 8.300 nan 0.000 0.468 170 I N 3.060 123.750 120.570 0.200 0.000 2.281 170 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 170 I C -2.370 173.837 176.117 0.150 0.000 1.085 170 I CA -1.858 59.474 61.300 0.053 0.000 1.257 170 I CB 0.653 38.663 38.000 0.016 0.000 1.430 170 I HN 0.278 nan 8.210 nan 0.000 0.489 171 P HA -0.096 nan 4.420 nan 0.000 0.264 171 P C 1.034 178.340 177.300 0.010 0.000 1.183 171 P CA 0.175 63.357 63.100 0.137 0.000 0.763 171 P CB 0.884 32.587 31.700 0.005 0.000 0.807 172 V N 3.361 123.280 119.914 0.008 0.000 2.660 172 V HA -0.290 3.830 4.120 -0.000 0.000 0.257 172 V C 1.591 177.599 176.094 -0.142 0.000 1.088 172 V CA 2.149 64.388 62.300 -0.101 0.000 1.106 172 V CB -0.836 30.950 31.823 -0.062 0.000 0.686 172 V HN 0.491 nan 8.190 nan 0.000 0.481 173 E N 0.662 120.810 120.200 -0.087 0.000 2.153 173 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 173 E C 1.898 178.417 176.600 -0.135 0.000 0.988 173 E CA 1.443 57.786 56.400 -0.094 0.000 0.811 173 E CB -0.380 29.286 29.700 -0.058 0.000 0.746 173 E HN 0.675 nan 8.360 nan 0.000 0.466 174 N N -0.201 118.407 118.700 -0.152 0.000 2.381 174 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 174 N C 1.144 176.488 175.510 -0.276 0.000 1.025 174 N CA 0.517 53.463 53.050 -0.174 0.000 0.888 174 N CB -0.060 38.336 38.487 -0.152 0.000 0.965 174 N HN 0.080 nan 8.380 nan 0.000 0.438 175 L N 1.171 122.149 121.223 -0.408 0.000 1.988 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 175 L C 2.030 178.636 176.870 -0.441 0.000 1.071 175 L CA 1.552 55.950 54.840 -0.737 0.000 0.744 175 L CB -0.957 40.537 42.059 -0.943 0.000 0.893 175 L HN 0.094 nan 8.230 nan 0.000 0.433 176 E N -1.185 118.853 120.200 -0.269 0.000 2.171 176 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 176 E C 2.030 178.555 176.600 -0.124 0.000 0.997 176 E CA 1.791 58.103 56.400 -0.146 0.000 0.810 176 E CB -0.199 29.446 29.700 -0.091 0.000 0.738 176 E HN 0.450 nan 8.360 nan 0.000 0.467 177 T N -0.131 114.342 114.554 -0.135 0.000 2.668 177 T HA -0.141 4.209 4.350 -0.000 0.000 0.262 177 T C 1.988 176.635 174.700 -0.089 0.000 1.045 177 T CA 1.681 63.724 62.100 -0.096 0.000 1.152 177 T CB -0.534 68.279 68.868 -0.091 0.000 0.864 177 T HN 0.188 nan 8.240 nan 0.000 0.419 178 T N 2.669 117.152 114.554 -0.119 0.000 2.685 178 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 178 T C 2.048 176.715 174.700 -0.056 0.000 1.034 178 T CA 1.338 63.404 62.100 -0.057 0.000 1.149 178 T CB -0.397 68.458 68.868 -0.022 0.000 0.860 178 T HN 0.332 nan 8.240 nan 0.000 0.449 179 M N 0.251 119.734 119.600 -0.194 0.000 2.086 179 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 179 M C 2.569 178.870 176.300 0.003 0.000 1.067 179 M CA 1.531 56.662 55.300 -0.281 0.000 1.116 179 M CB -0.470 31.952 32.600 -0.296 0.000 1.348 179 M HN 0.080 nan 8.290 nan 0.000 0.407 180 R N 0.438 120.929 120.500 -0.014 0.000 2.148 180 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 180 R C 0.252 176.569 176.300 0.029 0.000 1.103 180 R CA 0.456 56.566 56.100 0.017 0.000 0.983 180 R CB 0.143 30.441 30.300 -0.003 0.000 0.874 180 R HN 0.218 nan 8.270 nan 0.000 0.451 181 S N -0.523 115.190 115.700 0.022 0.000 2.572 181 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 181 S C 0.491 175.128 174.600 0.061 0.000 1.341 181 S CA -0.134 58.083 58.200 0.028 0.000 1.043 181 S CB 1.601 64.810 63.200 0.015 0.000 0.887 181 S HN 0.448 nan 8.310 nan 0.000 0.516 182 G N 1.766 110.593 108.800 0.045 0.000 3.353 182 G HA2 0.356 4.316 3.960 -0.000 0.000 0.247 182 G HA3 0.356 4.316 3.960 -0.000 0.000 0.247 182 G C 0.197 175.130 174.900 0.055 0.000 1.025 182 G CA -0.265 44.866 45.100 0.050 0.000 1.863 182 G HN 0.675 nan 8.290 nan 0.000 0.635 183 S N 0.000 115.755 115.700 0.091 0.000 2.498 183 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 183 S CA 0.000 58.254 58.200 0.090 0.000 1.107 183 S CB 0.000 63.231 63.200 0.052 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517