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 3iir_1_B DATA FIRST_RESID 1 DATA SEQUENCE DPLLDINGNV VEASRDYYLV SVIGGAGGGG LTLYRGRNEL cPLDVIQLSP DATA SEQUENCE DLHKGTRLRF AAYNNTSIIH EAVDLNVKFS TETScNEPTV WRVDNYDPSR DATA SEQUENCE GKWFITTGGV EGNPGAQTLK NWFKLERVGT DQGTYEIVHc PSVCKSCVFL DATA SEQUENCE cNDVGVSYDY RRRLALTAGN ERVFGVVIVP ANEGSASCVS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.397 176.300 0.161 0.000 2.045 1 D CA 0.000 54.121 54.000 0.201 0.000 0.868 1 D CB 0.000 40.858 40.800 0.097 0.000 0.688 2 P HA 0.081 nan 4.420 nan 0.000 0.268 2 P C -0.121 177.074 177.300 -0.176 0.000 1.208 2 P CA -0.597 62.313 63.100 -0.316 0.000 0.777 2 P CB 0.898 32.416 31.700 -0.303 0.000 0.875 3 L N 2.801 123.849 121.223 -0.292 0.000 2.360 3 L HA 0.126 4.466 4.340 -0.000 0.000 0.276 3 L C 0.382 177.155 176.870 -0.163 0.000 1.121 3 L CA 0.075 54.713 54.840 -0.337 0.000 0.845 3 L CB -0.525 41.150 42.059 -0.640 0.000 1.143 3 L HN 0.216 nan 8.230 nan 0.000 0.452 4 L N 3.458 124.711 121.223 0.051 0.000 2.350 4 L HA 0.300 4.640 4.340 -0.000 0.000 0.275 4 L C 0.290 177.205 176.870 0.076 0.000 1.099 4 L CA -0.540 54.335 54.840 0.058 0.000 0.808 4 L CB 1.043 43.153 42.059 0.085 0.000 1.149 4 L HN 0.655 nan 8.230 nan 0.000 0.442 5 D N 0.951 121.375 120.400 0.041 0.000 2.506 5 D HA 0.129 4.769 4.640 -0.000 0.000 0.272 5 D C 1.257 177.614 176.300 0.095 0.000 1.214 5 D CA -0.493 53.551 54.000 0.073 0.000 1.067 5 D CB 0.795 41.668 40.800 0.122 0.000 1.117 5 D HN 0.452 nan 8.370 nan 0.000 0.578 6 I N -0.486 120.151 120.570 0.112 0.000 2.454 6 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 6 I C 0.992 177.151 176.117 0.071 0.000 1.156 6 I CA 0.888 62.241 61.300 0.088 0.000 1.433 6 I CB -0.118 37.941 38.000 0.097 0.000 1.082 6 I HN 0.246 nan 8.210 nan 0.000 0.432 7 N N 0.665 119.413 118.700 0.079 0.000 2.463 7 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 7 N C 1.389 176.928 175.510 0.048 0.000 1.078 7 N CA 1.115 54.202 53.050 0.061 0.000 0.902 7 N CB 0.661 39.187 38.487 0.066 0.000 0.970 7 N HN 0.537 nan 8.380 nan 0.000 0.451 8 G N 0.396 109.226 108.800 0.050 0.000 2.201 8 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.212 8 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.212 8 G C -0.112 174.809 174.900 0.035 0.000 0.994 8 G CA -0.378 44.744 45.100 0.037 0.000 0.644 8 G HN 0.385 nan 8.290 nan 0.000 0.508 9 N N 0.293 119.021 118.700 0.045 0.000 2.503 9 N HA 0.475 5.214 4.740 -0.000 0.000 0.267 9 N C 0.718 176.243 175.510 0.026 0.000 1.214 9 N CA 0.009 53.083 53.050 0.041 0.000 0.959 9 N CB 1.683 40.207 38.487 0.063 0.000 1.142 9 N HN 0.633 nan 8.380 nan 0.000 0.455 10 V N -0.527 119.390 119.914 0.005 0.000 2.843 10 V HA 0.188 4.307 4.120 -0.000 0.000 0.305 10 V C 0.324 176.401 176.094 -0.028 0.000 1.065 10 V CA -0.699 61.576 62.300 -0.040 0.000 1.116 10 V CB 0.685 32.471 31.823 -0.062 0.000 0.968 10 V HN 0.242 nan 8.190 nan 0.000 0.487 11 V N 4.445 124.288 119.914 -0.119 0.000 2.461 11 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 11 V C 0.414 176.497 176.094 -0.018 0.000 1.047 11 V CA -0.108 62.104 62.300 -0.147 0.000 0.955 11 V CB 0.673 32.246 31.823 -0.416 0.000 0.988 11 V HN 1.069 nan 8.190 nan 0.000 0.471 12 E N 2.745 123.056 120.200 0.186 0.000 2.202 12 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 12 E C 0.694 177.414 176.600 0.200 0.000 0.951 12 E CA -0.385 56.104 56.400 0.149 0.000 0.813 12 E CB 1.887 31.662 29.700 0.125 0.000 1.151 12 E HN 0.665 nan 8.360 nan 0.000 0.398 13 A N 1.401 124.288 122.820 0.113 0.000 2.014 13 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 13 A C 1.842 179.466 177.584 0.067 0.000 1.163 13 A CA 1.530 53.629 52.037 0.103 0.000 0.652 13 A CB -0.295 18.745 19.000 0.066 0.000 0.808 13 A HN 0.507 nan 8.150 nan 0.000 0.449 14 S N -1.257 114.470 115.700 0.045 0.000 2.577 14 S HA 0.295 4.765 4.470 -0.000 0.000 0.219 14 S C 0.635 175.212 174.600 -0.039 0.000 0.962 14 S CA -0.560 57.640 58.200 0.000 0.000 0.921 14 S CB 0.027 63.225 63.200 -0.004 0.000 0.789 14 S HN 0.472 nan 8.310 nan 0.000 0.497 15 R N 1.171 121.650 120.500 -0.035 0.000 2.540 15 R HA 0.490 4.830 4.340 -0.000 0.000 0.287 15 R C -1.266 174.808 176.300 -0.377 0.000 0.980 15 R CA -0.730 55.237 56.100 -0.222 0.000 0.966 15 R CB 0.680 30.801 30.300 -0.298 0.000 1.106 15 R HN 0.233 nan 8.270 nan 0.000 0.480 16 D N 1.120 121.221 120.400 -0.498 0.000 2.210 16 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 16 D C -0.853 174.998 176.300 -0.748 0.000 1.062 16 D CA 0.306 54.018 54.000 -0.479 0.000 0.891 16 D CB 0.944 41.526 40.800 -0.364 0.000 1.186 16 D HN 0.280 nan 8.370 nan 0.000 0.432 17 Y N 0.271 120.359 120.300 -0.352 0.000 2.553 17 Y HA 0.356 4.906 4.550 -0.000 0.000 0.347 17 Y C -0.678 175.023 175.900 -0.330 0.000 1.019 17 Y CA -1.076 56.859 58.100 -0.276 0.000 1.032 17 Y CB 1.395 39.798 38.460 -0.095 0.000 1.284 17 Y HN 0.217 nan 8.280 nan 0.000 0.466 18 Y N 1.910 122.341 120.300 0.218 0.000 2.387 18 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 18 Y C -0.526 175.498 175.900 0.207 0.000 1.067 18 Y CA -1.144 57.067 58.100 0.185 0.000 1.114 18 Y CB 1.200 39.752 38.460 0.154 0.000 1.208 18 Y HN 0.292 nan 8.280 nan 0.000 0.458 19 L N 4.188 125.643 121.223 0.386 0.000 2.280 19 L HA 0.653 4.993 4.340 -0.000 0.000 0.287 19 L C -1.013 176.028 176.870 0.284 0.000 1.023 19 L CA -0.766 54.260 54.840 0.310 0.000 0.819 19 L CB 0.967 43.215 42.059 0.316 0.000 1.212 19 L HN 0.358 nan 8.230 nan 0.000 0.420 20 V N 1.282 121.320 119.914 0.207 0.000 2.823 20 V HA 0.358 4.478 4.120 -0.000 0.000 0.312 20 V C 0.081 176.231 176.094 0.093 0.000 1.072 20 V CA -0.755 61.645 62.300 0.166 0.000 0.937 20 V CB 2.291 34.197 31.823 0.138 0.000 1.013 20 V HN 0.738 nan 8.190 nan 0.000 0.430 21 S N 2.092 117.854 115.700 0.103 0.000 2.549 21 S HA 0.336 4.806 4.470 -0.000 0.000 0.286 21 S C -0.267 174.348 174.600 0.024 0.000 1.314 21 S CA -0.143 58.077 58.200 0.033 0.000 1.062 21 S CB 1.179 64.476 63.200 0.162 0.000 0.865 21 S HN 0.767 nan 8.310 nan 0.000 0.498 22 V N 6.190 126.090 119.914 -0.023 0.000 2.419 22 V HA 0.578 4.698 4.120 -0.000 0.000 0.287 22 V C -0.990 175.096 176.094 -0.012 0.000 1.017 22 V CA -0.506 61.790 62.300 -0.006 0.000 0.844 22 V CB 0.618 32.431 31.823 -0.017 0.000 1.011 22 V HN 0.870 nan 8.190 nan 0.000 0.429 23 I N 6.338 126.917 120.570 0.015 0.000 2.509 23 I HA 0.922 5.092 4.170 -0.000 0.000 0.293 23 I C 0.421 176.574 176.117 0.060 0.000 1.020 23 I CA 0.319 61.640 61.300 0.034 0.000 1.088 23 I CB 1.972 39.987 38.000 0.025 0.000 1.267 23 I HN 1.000 nan 8.210 nan 0.000 0.430 24 G N 3.398 112.247 108.800 0.082 0.000 2.570 24 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 24 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 24 G C 0.096 175.034 174.900 0.063 0.000 1.257 24 G CA -0.381 44.763 45.100 0.074 0.000 0.846 24 G HN 1.448 nan 8.290 nan 0.000 0.627 25 G N 0.282 109.117 108.800 0.059 0.000 2.601 25 G HA2 0.121 4.081 3.960 -0.000 0.000 0.306 25 G HA3 0.121 4.081 3.960 -0.000 0.000 0.306 25 G C 2.080 177.014 174.900 0.056 0.000 1.172 25 G CA 2.889 48.019 45.100 0.050 0.000 0.966 25 G HN 2.634 nan 8.290 nan 0.000 0.542 26 A N 0.209 123.056 122.820 0.046 0.000 1.941 26 A HA 0.204 4.524 4.320 -0.000 0.000 0.220 26 A C 2.290 179.908 177.584 0.056 0.000 1.407 26 A CA 3.426 55.487 52.037 0.041 0.000 0.766 26 A CB -1.269 17.748 19.000 0.028 0.000 0.838 26 A HN 2.469 nan 8.150 nan 0.000 0.482 27 G N -1.181 107.663 108.800 0.073 0.000 2.741 27 G HA2 0.548 4.508 3.960 -0.000 0.000 0.336 27 G HA3 0.548 4.508 3.960 -0.000 0.000 0.336 27 G C 0.001 175.000 174.900 0.165 0.000 1.022 27 G CA 0.439 45.610 45.100 0.117 0.000 1.193 27 G HN 1.564 nan 8.290 nan 0.000 0.455 28 G N 0.333 109.222 108.800 0.148 0.000 1.930 28 G HA2 0.571 4.531 3.960 -0.000 0.000 0.286 28 G HA3 0.571 4.531 3.960 -0.000 0.000 0.286 28 G C -0.005 174.983 174.900 0.147 0.000 2.113 28 G CA 0.186 45.391 45.100 0.175 0.000 0.875 28 G HN 0.853 nan 8.290 nan 0.000 0.543 29 G N 0.098 108.990 108.800 0.154 0.000 3.119 29 G HA2 0.922 4.882 3.960 -0.000 0.000 0.206 29 G HA3 0.922 4.882 3.960 -0.000 0.000 0.206 29 G C 0.585 175.589 174.900 0.174 0.000 1.313 29 G CA 0.050 45.235 45.100 0.142 0.000 1.010 29 G HN 1.078 nan 8.290 nan 0.000 0.578 30 G N -1.601 107.295 108.800 0.160 0.000 2.525 30 G HA2 0.485 4.444 3.960 -0.000 0.000 0.287 30 G HA3 0.485 4.444 3.960 -0.000 0.000 0.287 30 G C -1.178 173.861 174.900 0.232 0.000 1.350 30 G CA -0.412 44.811 45.100 0.204 0.000 1.039 30 G HN 0.371 nan 8.290 nan 0.000 0.513 31 L N -0.430 120.983 121.223 0.317 0.000 2.317 31 L HA 0.700 5.040 4.340 -0.000 0.000 0.281 31 L C 0.651 177.719 176.870 0.330 0.000 1.024 31 L CA -0.166 54.892 54.840 0.362 0.000 0.810 31 L CB 1.646 44.028 42.059 0.538 0.000 1.240 31 L HN 0.677 nan 8.230 nan 0.000 0.427 32 T N 2.511 117.134 114.554 0.114 0.000 2.681 32 T HA 0.675 5.025 4.350 -0.000 0.000 0.296 32 T C -1.171 173.322 174.700 -0.346 0.000 1.157 32 T CA -0.543 61.422 62.100 -0.225 0.000 1.025 32 T CB 0.753 69.556 68.868 -0.109 0.000 1.441 32 T HN 0.319 nan 8.240 nan 0.000 0.504 33 L N 1.987 122.951 121.223 -0.432 0.000 2.325 33 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 33 L C -1.119 175.735 176.870 -0.028 0.000 1.054 33 L CA -0.749 53.953 54.840 -0.230 0.000 0.804 33 L CB 1.188 43.090 42.059 -0.261 0.000 1.200 33 L HN 0.641 nan 8.230 nan 0.000 0.436 34 Y N 1.971 122.184 120.300 -0.145 0.000 2.581 34 Y HA 0.457 5.007 4.550 -0.000 0.000 0.345 34 Y C -0.344 175.488 175.900 -0.113 0.000 1.036 34 Y CA -1.329 56.698 58.100 -0.122 0.000 1.042 34 Y CB 1.513 39.898 38.460 -0.124 0.000 1.289 34 Y HN 0.613 nan 8.280 nan 0.000 0.471 35 R N 2.275 122.389 120.500 -0.644 0.000 2.698 35 R HA 0.405 4.745 4.340 -0.000 0.000 0.266 35 R C 0.315 176.497 176.300 -0.197 0.000 1.026 35 R CA 0.228 56.087 56.100 -0.403 0.000 1.102 35 R CB -0.036 29.967 30.300 -0.494 0.000 0.978 35 R HN 0.780 nan 8.270 nan 0.000 0.436 36 G N 1.244 109.957 108.800 -0.145 0.000 2.636 36 G HA2 0.058 4.018 3.960 -0.000 0.000 0.246 36 G HA3 0.058 4.018 3.960 -0.000 0.000 0.246 36 G C 0.171 174.996 174.900 -0.124 0.000 1.216 36 G CA -0.801 44.229 45.100 -0.117 0.000 0.854 36 G HN 0.733 nan 8.290 nan 0.000 0.572 37 R N -0.165 120.244 120.500 -0.153 0.000 2.062 37 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 37 R C 1.537 177.769 176.300 -0.113 0.000 1.125 37 R CA 1.175 57.177 56.100 -0.163 0.000 0.966 37 R CB 0.049 30.192 30.300 -0.261 0.000 0.861 37 R HN 0.478 nan 8.270 nan 0.000 0.433 38 N N 0.115 118.756 118.700 -0.099 0.000 2.236 38 N HA 0.055 4.794 4.740 -0.000 0.000 0.196 38 N C -0.555 174.918 175.510 -0.062 0.000 1.114 38 N CA 0.371 53.377 53.050 -0.074 0.000 0.859 38 N CB 1.063 39.510 38.487 -0.067 0.000 0.982 38 N HN 0.047 nan 8.380 nan 0.000 0.493 39 E N -0.339 119.820 120.200 -0.069 0.000 2.419 39 E HA 0.176 4.526 4.350 -0.000 0.000 0.285 39 E C 0.381 176.936 176.600 -0.074 0.000 1.079 39 E CA -0.524 55.840 56.400 -0.061 0.000 0.864 39 E CB 0.406 30.076 29.700 -0.049 0.000 1.216 39 E HN -0.323 nan 8.360 nan 0.000 0.428 40 L N 0.082 121.261 121.223 -0.073 0.000 2.013 40 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 40 L C 0.922 177.741 176.870 -0.085 0.000 1.073 40 L CA 1.400 56.185 54.840 -0.091 0.000 0.753 40 L CB -1.139 40.871 42.059 -0.081 0.000 0.890 40 L HN 0.493 nan 8.230 nan 0.000 0.432 41 c N -1.024 117.540 118.600 -0.060 0.000 2.470 41 c HA 0.569 5.139 4.570 -0.000 0.000 0.341 41 c C -1.970 172.099 174.090 -0.036 0.000 1.190 41 c CA -1.331 54.971 56.329 -0.045 0.000 1.904 41 c CB 1.494 43.986 42.510 -0.031 0.000 2.354 41 c HN 0.173 nan 8.230 nan 0.000 0.509 42 P HA 0.268 nan 4.420 nan 0.000 0.274 42 P C -0.768 176.515 177.300 -0.030 0.000 1.231 42 P CA -0.474 62.618 63.100 -0.013 0.000 0.790 42 P CB 0.277 31.984 31.700 0.011 0.000 0.951 43 L N 2.433 123.642 121.223 -0.023 0.000 2.485 43 L HA 0.102 4.442 4.340 -0.000 0.000 0.275 43 L C 0.772 177.628 176.870 -0.024 0.000 1.207 43 L CA 0.858 55.675 54.840 -0.038 0.000 0.855 43 L CB -0.893 41.146 42.059 -0.034 0.000 1.114 43 L HN 0.349 nan 8.230 nan 0.000 0.485 44 D N 0.731 121.108 120.400 -0.038 0.000 2.277 44 D HA 0.357 4.997 4.640 -0.000 0.000 0.250 44 D C -0.545 175.726 176.300 -0.047 0.000 1.032 44 D CA -0.330 53.636 54.000 -0.056 0.000 0.947 44 D CB 1.774 42.514 40.800 -0.101 0.000 1.159 44 D HN 0.106 nan 8.370 nan 0.000 0.460 45 V N 2.491 122.336 119.914 -0.115 0.000 2.406 45 V HA 0.339 4.459 4.120 -0.000 0.000 0.272 45 V C 0.449 176.466 176.094 -0.128 0.000 1.043 45 V CA -0.502 61.722 62.300 -0.128 0.000 0.915 45 V CB 0.393 31.976 31.823 -0.400 0.000 0.988 45 V HN 0.336 nan 8.190 nan 0.000 0.466 46 I N 1.730 122.251 120.570 -0.080 0.000 2.797 46 I HA 0.664 4.834 4.170 -0.000 0.000 0.307 46 I C -0.373 175.699 176.117 -0.075 0.000 1.033 46 I CA -0.813 60.411 61.300 -0.127 0.000 1.071 46 I CB 1.777 39.659 38.000 -0.196 0.000 1.255 46 I HN 0.552 nan 8.210 nan 0.000 0.445 47 Q N 3.262 122.987 119.800 -0.124 0.000 2.222 47 Q HA 0.547 4.887 4.340 -0.000 0.000 0.252 47 Q C -1.473 174.492 176.000 -0.059 0.000 0.926 47 Q CA -0.818 54.958 55.803 -0.045 0.000 0.899 47 Q CB 1.882 30.561 28.738 -0.099 0.000 1.250 47 Q HN 0.739 nan 8.270 nan 0.000 0.441 48 L N 1.620 122.847 121.223 0.005 0.000 2.379 48 L HA 0.219 4.558 4.340 -0.000 0.000 0.269 48 L C 1.377 178.250 176.870 0.004 0.000 1.084 48 L CA -0.320 54.505 54.840 -0.026 0.000 0.802 48 L CB 1.383 43.432 42.059 -0.017 0.000 1.175 48 L HN 0.760 nan 8.230 nan 0.000 0.448 49 S N 0.695 116.380 115.700 -0.024 0.000 2.355 49 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 49 S C -1.872 172.757 174.600 0.049 0.000 1.031 49 S CA 0.680 58.890 58.200 0.016 0.000 0.993 49 S CB -0.868 62.329 63.200 -0.006 0.000 0.859 49 S HN 0.563 nan 8.310 nan 0.000 0.453 50 P HA 0.281 nan 4.420 nan 0.000 0.286 50 P C -0.664 176.709 177.300 0.122 0.000 1.269 50 P CA -0.253 62.908 63.100 0.101 0.000 0.787 50 P CB 0.926 32.726 31.700 0.167 0.000 0.920 51 D N 2.627 123.082 120.400 0.093 0.000 2.389 51 D HA -0.149 4.490 4.640 -0.000 0.000 0.221 51 D C 1.286 177.623 176.300 0.061 0.000 0.974 51 D CA 0.911 54.959 54.000 0.080 0.000 0.923 51 D CB -0.690 40.148 40.800 0.063 0.000 0.892 51 D HN 0.322 nan 8.370 nan 0.000 0.518 52 L N -1.110 120.155 121.223 0.070 0.000 2.418 52 L HA 0.074 4.413 4.340 -0.000 0.000 0.218 52 L C 0.352 177.167 176.870 -0.092 0.000 1.125 52 L CA 0.412 55.249 54.840 -0.006 0.000 0.835 52 L CB -0.251 41.800 42.059 -0.012 0.000 0.953 52 L HN -0.004 nan 8.230 nan 0.000 0.454 53 H N -0.469 118.586 119.070 -0.026 0.000 2.556 53 H HA 0.163 4.719 4.556 -0.000 0.000 0.310 53 H C 0.544 175.829 175.328 -0.071 0.000 1.057 53 H CA -0.156 55.862 56.048 -0.049 0.000 1.264 53 H CB 0.933 30.681 29.762 -0.024 0.000 1.404 53 H HN -0.076 nan 8.280 nan 0.000 0.462 54 K N 2.623 122.949 120.400 -0.123 0.000 2.418 54 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 54 K C 1.105 177.630 176.600 -0.125 0.000 1.035 54 K CA 0.371 56.509 56.287 -0.248 0.000 1.003 54 K CB 0.580 32.631 32.500 -0.749 0.000 0.793 54 K HN 0.879 nan 8.250 nan 0.000 0.494 55 G N 0.825 109.624 108.800 -0.003 0.000 2.542 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 55 G C -0.394 174.633 174.900 0.213 0.000 1.286 55 G CA -0.353 44.822 45.100 0.126 0.000 0.904 55 G HN 0.144 nan 8.290 nan 0.000 0.577 56 T N 1.726 116.442 114.554 0.271 0.000 2.907 56 T HA 0.582 4.931 4.350 -0.000 0.000 0.284 56 T C 0.864 175.876 174.700 0.519 0.000 1.004 56 T CA 0.105 62.387 62.100 0.303 0.000 1.063 56 T CB 1.011 69.862 68.868 -0.028 0.000 0.992 56 T HN 0.831 nan 8.240 nan 0.000 0.483 57 R N 1.893 122.590 120.500 0.328 0.000 2.539 57 R HA 0.613 4.953 4.340 -0.000 0.000 0.275 57 R C -0.688 175.651 176.300 0.065 0.000 1.077 57 R CA -0.672 55.408 56.100 -0.034 0.000 1.097 57 R CB -0.033 30.060 30.300 -0.345 0.000 1.018 57 R HN 0.466 nan 8.270 nan 0.000 0.483 58 L N -1.571 119.563 121.223 -0.147 0.000 2.403 58 L HA 0.752 5.092 4.340 -0.000 0.000 0.253 58 L C -0.769 175.809 176.870 -0.487 0.000 1.045 58 L CA -1.298 53.344 54.840 -0.330 0.000 0.845 58 L CB 1.930 43.651 42.059 -0.564 0.000 1.447 58 L HN 0.680 nan 8.230 nan 0.000 0.411 59 R N -0.002 120.138 120.500 -0.599 0.000 2.673 59 R HA 0.798 5.138 4.340 -0.000 0.000 0.281 59 R C -1.846 174.076 176.300 -0.630 0.000 0.991 59 R CA -0.297 55.495 56.100 -0.514 0.000 0.896 59 R CB 1.513 31.662 30.300 -0.253 0.000 1.201 59 R HN 0.589 nan 8.270 nan 0.000 0.457 60 F N 1.653 121.537 119.950 -0.109 0.000 2.458 60 F HA 0.776 5.303 4.527 -0.000 0.000 0.330 60 F C 0.226 175.993 175.800 -0.055 0.000 1.082 60 F CA -0.827 57.097 58.000 -0.127 0.000 0.995 60 F CB 2.243 41.160 39.000 -0.138 0.000 1.170 60 F HN 0.533 nan 8.300 nan 0.000 0.478 61 A N 1.517 124.438 122.820 0.168 0.000 2.375 61 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 61 A C -0.895 176.829 177.584 0.233 0.000 1.066 61 A CA -0.693 51.433 52.037 0.148 0.000 0.722 61 A CB 0.714 19.772 19.000 0.097 0.000 1.206 61 A HN 0.981 nan 8.150 nan 0.000 0.435 62 A N 1.395 124.329 122.820 0.190 0.000 2.316 62 A HA 0.515 4.835 4.320 -0.000 0.000 0.284 62 A C 0.674 178.388 177.584 0.217 0.000 1.115 62 A CA -0.018 52.147 52.037 0.213 0.000 0.812 62 A CB -0.062 18.990 19.000 0.086 0.000 1.064 62 A HN 1.870 nan 8.150 nan 0.000 0.489 63 Y N 1.511 121.858 120.300 0.078 0.000 2.315 63 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 63 Y C 1.358 177.225 175.900 -0.056 0.000 1.154 63 Y CA 2.029 60.058 58.100 -0.117 0.000 1.229 63 Y CB -0.529 37.536 38.460 -0.658 0.000 0.980 63 Y HN 0.597 nan 8.280 nan 0.000 0.540 64 N N 0.738 118.922 118.700 -0.860 0.000 2.453 64 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 64 N C -0.044 175.303 175.510 -0.271 0.000 1.041 64 N CA 1.144 53.772 53.050 -0.705 0.000 0.900 64 N CB -0.456 37.672 38.487 -0.599 0.000 0.961 64 N HN 0.435 nan 8.380 nan 0.000 0.443 65 N N 0.022 118.645 118.700 -0.128 0.000 2.735 65 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 65 N C -0.783 174.707 175.510 -0.034 0.000 1.083 65 N CA 1.153 54.179 53.050 -0.039 0.000 0.703 65 N CB -1.808 36.665 38.487 -0.024 0.000 1.005 65 N HN 0.420 nan 8.380 nan 0.000 0.550 66 T N -3.886 110.646 114.554 -0.036 0.000 2.913 66 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 66 T C 1.471 176.183 174.700 0.020 0.000 1.029 66 T CA -0.128 61.971 62.100 -0.002 0.000 1.104 66 T CB 1.720 70.606 68.868 0.031 0.000 0.964 66 T HN 0.029 nan 8.240 nan 0.000 0.532 67 S N 1.177 116.888 115.700 0.020 0.000 2.383 67 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 67 S C 0.856 175.463 174.600 0.011 0.000 1.026 67 S CA 0.505 58.717 58.200 0.019 0.000 0.981 67 S CB -0.286 62.923 63.200 0.015 0.000 0.818 67 S HN 0.630 nan 8.310 nan 0.000 0.472 68 I N 1.721 122.289 120.570 -0.004 0.000 2.354 68 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 68 I C -0.284 175.735 176.117 -0.164 0.000 0.989 68 I CA -1.155 60.089 61.300 -0.094 0.000 1.188 68 I CB 1.035 38.949 38.000 -0.143 0.000 1.342 68 I HN 0.034 nan 8.210 nan 0.000 0.457 69 I N 6.184 126.626 120.570 -0.214 0.000 2.315 69 I HA 0.208 4.377 4.170 -0.000 0.000 0.291 69 I C 0.441 176.350 176.117 -0.345 0.000 1.006 69 I CA -0.356 60.826 61.300 -0.197 0.000 1.265 69 I CB 0.425 38.321 38.000 -0.174 0.000 1.387 69 I HN 0.418 nan 8.210 nan 0.000 0.475 70 H N 5.288 124.278 119.070 -0.133 0.000 2.496 70 H HA 0.245 4.801 4.556 -0.000 0.000 0.342 70 H C -0.186 175.047 175.328 -0.157 0.000 1.170 70 H CA -0.699 55.275 56.048 -0.124 0.000 1.274 70 H CB 1.444 31.163 29.762 -0.070 0.000 1.538 70 H HN 0.605 nan 8.280 nan 0.000 0.542 71 E N 0.120 120.304 120.200 -0.027 0.000 2.392 71 E HA 0.317 4.667 4.350 -0.000 0.000 0.256 71 E C 0.219 176.820 176.600 0.002 0.000 1.145 71 E CA -0.101 56.263 56.400 -0.060 0.000 0.929 71 E CB 0.663 30.364 29.700 0.002 0.000 0.998 71 E HN 0.731 nan 8.360 nan 0.000 0.442 72 A N 0.470 123.288 122.820 -0.004 0.000 2.816 72 A HA -0.152 4.168 4.320 -0.000 0.000 0.270 72 A C -0.094 177.484 177.584 -0.009 0.000 1.413 72 A CA 1.089 53.127 52.037 0.001 0.000 0.866 72 A CB -2.185 16.819 19.000 0.007 0.000 1.032 72 A HN 0.370 nan 8.150 nan 0.000 0.642 73 V N 1.008 120.926 119.914 0.007 0.000 2.540 73 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 73 V C -0.008 176.120 176.094 0.057 0.000 1.035 73 V CA -0.992 61.332 62.300 0.041 0.000 0.873 73 V CB 1.833 33.715 31.823 0.098 0.000 0.992 73 V HN 0.428 nan 8.190 nan 0.000 0.428 74 D N 3.557 123.955 120.400 -0.004 0.000 2.533 74 D HA 0.265 4.904 4.640 -0.000 0.000 0.236 74 D C -0.518 175.979 176.300 0.329 0.000 1.137 74 D CA 0.477 54.498 54.000 0.035 0.000 0.867 74 D CB 1.104 41.662 40.800 -0.405 0.000 1.170 74 D HN 0.087 nan 8.370 nan 0.000 0.474 75 L N 3.253 124.798 121.223 0.536 0.000 2.388 75 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 75 L C -0.101 177.060 176.870 0.485 0.000 0.998 75 L CA -0.771 54.368 54.840 0.500 0.000 0.817 75 L CB 1.889 44.103 42.059 0.260 0.000 1.338 75 L HN 0.173 nan 8.230 nan 0.000 0.414 76 N N 1.399 120.236 118.700 0.229 0.000 2.455 76 N HA 0.504 5.244 4.740 -0.000 0.000 0.280 76 N C -1.052 174.420 175.510 -0.064 0.000 1.055 76 N CA -0.247 52.767 53.050 -0.059 0.000 0.961 76 N CB 2.103 40.470 38.487 -0.199 0.000 1.121 76 N HN 0.218 nan 8.380 nan 0.000 0.476 77 V N 2.657 122.432 119.914 -0.232 0.000 2.448 77 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 77 V C -0.009 175.572 176.094 -0.855 0.000 1.025 77 V CA -0.721 61.157 62.300 -0.703 0.000 0.859 77 V CB 1.429 32.432 31.823 -1.368 0.000 0.988 77 V HN 0.682 nan 8.190 nan 0.000 0.431 78 K N 3.122 123.062 120.400 -0.766 0.000 2.546 78 K HA 0.630 4.950 4.320 -0.000 0.000 0.264 78 K C -1.705 174.612 176.600 -0.472 0.000 0.937 78 K CA -0.788 55.209 56.287 -0.484 0.000 0.833 78 K CB 1.889 34.268 32.500 -0.201 0.000 1.378 78 K HN 0.250 nan 8.250 nan 0.000 0.432 79 F N 1.227 121.158 119.950 -0.032 0.000 2.427 79 F HA 0.188 4.715 4.527 -0.000 0.000 0.352 79 F C 0.583 176.363 175.800 -0.033 0.000 1.100 79 F CA -0.214 57.782 58.000 -0.006 0.000 1.191 79 F CB 1.743 40.797 39.000 0.089 0.000 1.128 79 F HN 0.472 nan 8.300 nan 0.000 0.533 80 S N 2.583 118.360 115.700 0.128 0.000 3.530 80 S HA 0.361 4.831 4.470 -0.000 0.000 0.279 80 S C 0.212 174.857 174.600 0.075 0.000 1.280 80 S CA -0.074 58.154 58.200 0.048 0.000 0.946 80 S CB -0.125 63.057 63.200 -0.030 0.000 1.501 80 S HN 0.750 nan 8.310 nan 0.000 0.498 81 T N 1.746 116.349 114.554 0.082 0.000 2.700 81 T HA 0.348 4.698 4.350 -0.000 0.000 0.307 81 T C -2.140 172.587 174.700 0.046 0.000 1.580 81 T CA -0.701 61.434 62.100 0.059 0.000 0.992 81 T CB 1.468 70.370 68.868 0.056 0.000 1.577 81 T HN 0.474 nan 8.240 nan 0.000 0.496 82 E N 0.904 121.120 120.200 0.026 0.000 2.199 82 E HA 0.669 5.019 4.350 -0.000 0.000 0.269 82 E C -0.679 175.926 176.600 0.008 0.000 0.899 82 E CA -0.617 55.794 56.400 0.018 0.000 0.772 82 E CB 1.550 31.256 29.700 0.010 0.000 1.155 82 E HN 0.780 nan 8.360 nan 0.000 0.408 83 T N -0.171 114.387 114.554 0.007 0.000 2.926 83 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 83 T C 0.401 175.094 174.700 -0.011 0.000 1.054 83 T CA -0.626 61.470 62.100 -0.006 0.000 1.015 83 T CB 1.469 70.337 68.868 -0.001 0.000 1.167 83 T HN 0.284 nan 8.240 nan 0.000 0.526 84 S N -0.839 114.847 115.700 -0.023 0.000 2.618 84 S HA 0.203 4.673 4.470 -0.000 0.000 0.242 84 S C 0.942 175.529 174.600 -0.023 0.000 0.972 84 S CA -0.637 57.549 58.200 -0.024 0.000 1.004 84 S CB -1.134 62.047 63.200 -0.033 0.000 0.778 84 S HN 0.712 nan 8.310 nan 0.000 0.459 85 c N 1.094 119.685 118.600 -0.016 0.000 2.800 85 c HA 0.369 4.939 4.570 -0.000 0.000 0.379 85 c C 1.174 175.262 174.090 -0.002 0.000 1.304 85 c CA -0.379 55.943 56.329 -0.012 0.000 1.960 85 c CB -0.841 41.662 42.510 -0.011 0.000 2.599 85 c HN 0.723 nan 8.230 nan 0.000 0.578 86 N N 1.046 119.748 118.700 0.004 0.000 2.800 86 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 86 N C -0.394 175.125 175.510 0.015 0.000 1.078 86 N CA 0.901 53.956 53.050 0.008 0.000 0.804 86 N CB -1.059 37.430 38.487 0.004 0.000 1.135 86 N HN 0.674 nan 8.380 nan 0.000 0.565 87 E N 0.679 120.891 120.200 0.020 0.000 2.283 87 E HA 0.401 4.751 4.350 -0.000 0.000 0.267 87 E C -2.198 174.426 176.600 0.041 0.000 1.045 87 E CA -1.573 54.844 56.400 0.029 0.000 0.884 87 E CB 0.683 30.402 29.700 0.032 0.000 1.106 87 E HN -0.004 nan 8.360 nan 0.000 0.408 88 P HA -0.045 nan 4.420 nan 0.000 0.268 88 P C -0.001 177.351 177.300 0.087 0.000 1.208 88 P CA 0.176 63.307 63.100 0.052 0.000 0.777 88 P CB 0.401 32.124 31.700 0.039 0.000 0.875 89 T N -2.569 112.052 114.554 0.111 0.000 3.244 89 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 89 T C 0.337 175.168 174.700 0.217 0.000 1.024 89 T CA -0.352 61.869 62.100 0.201 0.000 0.920 89 T CB -0.774 68.249 68.868 0.258 0.000 1.042 89 T HN 0.032 nan 8.240 nan 0.000 0.572 90 V N 2.548 122.543 119.914 0.135 0.000 2.508 90 V HA 0.189 4.309 4.120 -0.000 0.000 0.281 90 V C 0.293 176.541 176.094 0.257 0.000 1.041 90 V CA -1.398 60.964 62.300 0.102 0.000 1.016 90 V CB -0.294 31.540 31.823 0.018 0.000 0.984 90 V HN 0.497 nan 8.190 nan 0.000 0.478 91 W N 5.480 126.762 121.300 -0.029 0.000 2.170 91 W HA 0.484 5.144 4.660 -0.000 0.000 0.342 91 W C 0.696 177.329 176.519 0.190 0.000 1.294 91 W CA -0.549 56.808 57.345 0.020 0.000 1.246 91 W CB -0.004 29.343 29.460 -0.189 0.000 1.156 91 W HN 0.668 nan 8.180 nan 0.000 0.572 92 R N 0.543 121.306 120.500 0.439 0.000 2.629 92 R HA 0.574 4.914 4.340 -0.000 0.000 0.266 92 R C -1.613 174.880 176.300 0.322 0.000 1.051 92 R CA -1.133 55.187 56.100 0.367 0.000 0.895 92 R CB 1.259 31.661 30.300 0.170 0.000 1.246 92 R HN 0.261 nan 8.270 nan 0.000 0.459 93 V N 2.237 122.268 119.914 0.195 0.000 2.521 93 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 93 V C -0.100 176.095 176.094 0.167 0.000 1.034 93 V CA 0.229 62.605 62.300 0.126 0.000 1.045 93 V CB 0.864 32.613 31.823 -0.123 0.000 0.974 93 V HN 0.844 nan 8.190 nan 0.000 0.480 94 D N 4.478 125.007 120.400 0.215 0.000 2.414 94 D HA 0.192 4.832 4.640 -0.000 0.000 0.251 94 D C 0.302 176.757 176.300 0.258 0.000 1.252 94 D CA 0.035 54.152 54.000 0.195 0.000 0.999 94 D CB 0.537 41.438 40.800 0.168 0.000 1.093 94 D HN 0.841 nan 8.370 nan 0.000 0.515 95 N N -0.076 118.719 118.700 0.158 0.000 2.399 95 N HA -0.020 4.720 4.740 -0.000 0.000 0.250 95 N C 0.479 175.921 175.510 -0.113 0.000 1.272 95 N CA -0.384 52.728 53.050 0.104 0.000 0.928 95 N CB 0.542 39.063 38.487 0.057 0.000 1.158 95 N HN 0.378 nan 8.380 nan 0.000 0.463 96 Y N 1.604 121.542 120.300 -0.604 0.000 2.040 96 Y HA -0.341 4.209 4.550 0.000 0.000 0.275 96 Y C 0.509 176.054 175.900 -0.591 0.000 1.171 96 Y CA 2.216 59.635 58.100 -1.134 0.000 1.123 96 Y CB -0.175 37.523 38.460 -1.270 0.000 0.963 96 Y HN 0.727 nan 8.280 nan 0.000 0.493 97 D N -1.561 118.499 120.400 -0.566 0.000 3.585 97 D HA -0.110 4.530 4.640 -0.000 0.000 0.251 97 D C -2.163 173.619 176.300 -0.864 0.000 1.065 97 D CA 0.600 54.278 54.000 -0.538 0.000 1.048 97 D CB -0.685 39.921 40.800 -0.323 0.000 0.952 97 D HN 0.251 nan 8.370 nan 0.000 0.421 98 P HA -0.129 nan 4.420 nan 0.000 0.218 98 P C 1.613 178.758 177.300 -0.260 0.000 1.149 98 P CA 1.602 64.477 63.100 -0.375 0.000 0.817 98 P CB 0.075 31.742 31.700 -0.055 0.000 0.785 99 S N -0.157 115.415 115.700 -0.213 0.000 2.399 99 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 99 S C 1.790 176.310 174.600 -0.133 0.000 1.022 99 S CA 1.059 59.181 58.200 -0.131 0.000 0.983 99 S CB -0.579 62.558 63.200 -0.105 0.000 0.803 99 S HN 0.113 nan 8.310 nan 0.000 0.480 100 R N -0.197 120.156 120.500 -0.245 0.000 2.404 100 R HA 0.323 4.662 4.340 -0.000 0.000 0.237 100 R C 1.181 177.332 176.300 -0.247 0.000 0.907 100 R CA 0.368 56.296 56.100 -0.286 0.000 1.063 100 R CB 0.143 30.063 30.300 -0.633 0.000 1.134 100 R HN 0.447 nan 8.270 nan 0.000 0.529 101 G N 2.417 110.988 108.800 -0.381 0.000 2.333 101 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.296 101 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.296 101 G C -0.420 174.298 174.900 -0.304 0.000 1.059 101 G CA 0.554 45.467 45.100 -0.312 0.000 1.050 101 G HN 0.240 nan 8.290 nan 0.000 0.508 102 K N -1.640 118.366 120.400 -0.657 0.000 2.546 102 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 102 K C -1.140 175.028 176.600 -0.720 0.000 0.937 102 K CA -0.920 54.990 56.287 -0.628 0.000 0.833 102 K CB 1.401 33.306 32.500 -0.993 0.000 1.378 102 K HN 0.138 nan 8.250 nan 0.000 0.432 103 W N 3.628 124.717 121.300 -0.351 0.000 2.292 103 W HA 0.341 5.001 4.660 -0.001 0.000 0.352 103 W C -0.630 175.760 176.519 -0.216 0.000 0.962 103 W CA -0.389 56.861 57.345 -0.158 0.000 1.496 103 W CB 0.074 29.540 29.460 0.011 0.000 1.381 103 W HN 0.297 nan 8.180 nan 0.000 0.363 104 F N 2.632 122.644 119.950 0.102 0.000 2.410 104 F HA 0.261 4.788 4.527 -0.000 0.000 0.334 104 F C 0.682 176.505 175.800 0.038 0.000 1.134 104 F CA -0.683 57.332 58.000 0.025 0.000 1.227 104 F CB 0.360 39.322 39.000 -0.063 0.000 1.194 104 F HN -0.064 nan 8.300 nan 0.000 0.571 105 I N 2.002 122.679 120.570 0.179 0.000 2.337 105 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 105 I C 0.491 176.574 176.117 -0.056 0.000 1.046 105 I CA 0.543 61.850 61.300 0.012 0.000 1.324 105 I CB 0.669 38.529 38.000 -0.232 0.000 1.409 105 I HN 0.619 nan 8.210 nan 0.000 0.494 106 T N 3.609 118.169 114.554 0.010 0.000 2.768 106 T HA 0.547 4.897 4.350 -0.000 0.000 0.268 106 T C 0.040 174.756 174.700 0.027 0.000 0.969 106 T CA -0.255 61.846 62.100 0.001 0.000 1.008 106 T CB 1.408 70.300 68.868 0.040 0.000 1.371 106 T HN 0.563 nan 8.240 nan 0.000 0.587 107 T N -1.250 113.341 114.554 0.062 0.000 2.905 107 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 107 T C 0.356 175.117 174.700 0.102 0.000 1.031 107 T CA 0.659 62.830 62.100 0.117 0.000 1.002 107 T CB 0.864 69.804 68.868 0.120 0.000 1.200 107 T HN 1.309 nan 8.240 nan 0.000 0.560 108 G N 0.441 109.305 108.800 0.108 0.000 2.171 108 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.238 108 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.238 108 G C 0.413 175.352 174.900 0.065 0.000 1.039 108 G CA 0.037 45.181 45.100 0.074 0.000 0.759 108 G HN 0.986 nan 8.290 nan 0.000 0.501 109 G N -1.412 107.433 108.800 0.075 0.000 2.588 109 G HA2 0.790 4.749 3.960 -0.000 0.000 0.278 109 G HA3 0.790 4.749 3.960 -0.000 0.000 0.278 109 G C 0.424 175.329 174.900 0.009 0.000 1.307 109 G CA 0.266 45.389 45.100 0.039 0.000 1.016 109 G HN 1.614 nan 8.290 nan 0.000 0.503 110 V N -2.231 117.668 119.914 -0.025 0.000 2.815 110 V HA 0.794 4.914 4.120 -0.000 0.000 0.314 110 V C -0.560 175.479 176.094 -0.092 0.000 1.064 110 V CA -1.044 61.237 62.300 -0.031 0.000 0.952 110 V CB 1.937 33.759 31.823 -0.002 0.000 1.020 110 V HN 0.832 nan 8.190 nan 0.000 0.439 111 E N 2.859 123.018 120.200 -0.069 0.000 2.182 111 E HA 0.596 4.946 4.350 -0.000 0.000 0.258 111 E C -0.129 176.477 176.600 0.010 0.000 0.879 111 E CA 0.135 56.492 56.400 -0.071 0.000 0.754 111 E CB 1.008 30.649 29.700 -0.099 0.000 1.162 111 E HN 2.192 nan 8.360 nan 0.000 0.419 112 G N 3.940 112.773 108.800 0.055 0.000 3.172 112 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 112 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 112 G C -0.303 174.734 174.900 0.227 0.000 1.009 112 G CA -0.238 44.918 45.100 0.093 0.000 0.787 112 G HN 0.958 nan 8.290 nan 0.000 0.559 113 N N 0.918 119.863 118.700 0.408 0.000 5.566 113 N HA -0.038 4.702 4.740 -0.000 0.000 0.306 113 N C -2.905 172.814 175.510 0.349 0.000 0.771 113 N CA 0.053 53.271 53.050 0.281 0.000 0.900 113 N CB -0.477 38.114 38.487 0.172 0.000 1.893 113 N HN 0.538 nan 8.380 nan 0.000 0.749 114 P HA 0.494 nan 4.420 nan 0.000 0.271 114 P C 0.230 177.580 177.300 0.083 0.000 1.226 114 P CA 1.028 64.249 63.100 0.200 0.000 0.765 114 P CB 0.561 32.217 31.700 -0.073 0.000 0.835 115 G N 2.536 111.399 108.800 0.105 0.000 3.035 115 G HA2 0.415 4.375 3.960 -0.000 0.000 0.674 115 G HA3 0.415 4.375 3.960 -0.000 0.000 0.674 115 G C -0.200 174.743 174.900 0.071 0.000 1.159 115 G CA -0.050 45.055 45.100 0.008 0.000 1.098 115 G HN 0.786 nan 8.290 nan 0.000 0.473 116 A N 0.829 123.708 122.820 0.098 0.000 2.348 116 A HA 0.336 4.656 4.320 -0.000 0.000 0.653 116 A C 0.833 178.478 177.584 0.102 0.000 0.215 116 A CA 1.941 54.034 52.037 0.094 0.000 0.165 116 A CB -1.224 17.814 19.000 0.065 0.000 3.786 116 A HN 2.686 nan 8.150 nan 0.000 0.522 117 Q N -0.291 119.571 119.800 0.104 0.000 7.609 117 Q HA -0.154 4.186 4.340 -0.000 0.000 0.355 117 Q C 1.025 177.090 176.000 0.109 0.000 1.059 117 Q CA 2.380 58.241 55.803 0.096 0.000 0.556 117 Q CB -1.497 27.296 28.738 0.092 0.000 0.231 117 Q HN 1.489 nan 8.270 nan 0.000 0.905 118 T N -0.253 114.397 114.554 0.160 0.000 3.058 118 T HA 0.224 4.574 4.350 -0.000 0.000 0.278 118 T C 0.990 175.839 174.700 0.249 0.000 0.974 118 T CA 0.365 62.571 62.100 0.176 0.000 0.893 118 T CB 0.401 69.446 68.868 0.295 0.000 1.138 118 T HN 0.201 nan 8.240 nan 0.000 0.529 119 L N 2.287 123.658 121.223 0.247 0.000 2.010 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.219 119 L C 1.898 178.923 176.870 0.259 0.000 1.077 119 L CA 2.010 57.002 54.840 0.253 0.000 0.773 119 L CB -0.238 41.919 42.059 0.163 0.000 0.892 119 L HN 0.074 nan 8.230 nan 0.000 0.436 120 K N -0.596 119.897 120.400 0.156 0.000 2.555 120 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 120 K C 0.774 177.347 176.600 -0.044 0.000 1.032 120 K CA 0.580 56.916 56.287 0.081 0.000 1.004 120 K CB -0.179 32.359 32.500 0.064 0.000 0.804 120 K HN 0.449 nan 8.250 nan 0.000 0.496 121 N N -0.421 118.213 118.700 -0.110 0.000 2.270 121 N HA 0.007 4.746 4.740 -0.000 0.000 0.198 121 N C -0.847 174.416 175.510 -0.411 0.000 1.117 121 N CA 0.289 53.187 53.050 -0.253 0.000 0.845 121 N CB 0.230 38.468 38.487 -0.415 0.000 0.980 121 N HN 0.123 nan 8.380 nan 0.000 0.486 122 W N 0.278 121.502 121.300 -0.127 0.000 2.475 122 W HA 0.530 5.190 4.660 -0.000 0.000 0.317 122 W C -0.485 175.836 176.519 -0.330 0.000 1.046 122 W CA -0.736 56.540 57.345 -0.115 0.000 1.215 122 W CB 0.670 30.046 29.460 -0.140 0.000 1.335 122 W HN -0.240 nan 8.180 nan 0.000 0.471 123 F N 1.851 122.026 119.950 0.376 0.000 2.593 123 F HA 0.611 5.139 4.527 0.000 0.000 0.320 123 F C 0.170 176.073 175.800 0.171 0.000 1.060 123 F CA -1.356 56.817 58.000 0.288 0.000 0.940 123 F CB 1.801 40.983 39.000 0.302 0.000 1.268 123 F HN 0.019 nan 8.300 nan 0.000 0.475 124 K N 1.294 121.868 120.400 0.290 0.000 2.340 124 K HA 0.740 5.060 4.320 -0.000 0.000 0.244 124 K C -1.799 174.866 176.600 0.108 0.000 0.973 124 K CA -0.952 55.412 56.287 0.128 0.000 0.828 124 K CB 2.368 34.902 32.500 0.057 0.000 1.226 124 K HN 0.315 nan 8.250 nan 0.000 0.437 125 L N 2.188 123.403 121.223 -0.013 0.000 2.319 125 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 125 L C -0.745 176.133 176.870 0.013 0.000 1.005 125 L CA -0.047 54.765 54.840 -0.047 0.000 0.828 125 L CB 1.567 43.449 42.059 -0.295 0.000 1.227 125 L HN 0.561 nan 8.230 nan 0.000 0.415 126 E N 2.527 122.804 120.200 0.128 0.000 2.227 126 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 126 E C -0.733 176.007 176.600 0.233 0.000 0.907 126 E CA -1.104 55.393 56.400 0.163 0.000 0.786 126 E CB 1.932 31.690 29.700 0.098 0.000 1.191 126 E HN 0.431 nan 8.360 nan 0.000 0.411 127 R N 1.289 121.903 120.500 0.190 0.000 2.537 127 R HA 0.085 4.425 4.340 -0.000 0.000 0.280 127 R C 0.428 176.715 176.300 -0.021 0.000 1.058 127 R CA -0.394 55.707 56.100 0.002 0.000 1.057 127 R CB 0.221 30.483 30.300 -0.063 0.000 0.973 127 R HN 0.264 nan 8.270 nan 0.000 0.438 128 V N 2.460 122.327 119.914 -0.078 0.000 2.358 128 V HA 0.002 4.122 4.120 -0.000 0.000 0.246 128 V C 1.311 177.379 176.094 -0.044 0.000 1.047 128 V CA 2.148 64.421 62.300 -0.044 0.000 1.035 128 V CB -1.204 30.586 31.823 -0.055 0.000 0.658 128 V HN 1.190 nan 8.190 nan 0.000 0.452 129 G N -1.453 107.301 108.800 -0.078 0.000 2.440 129 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.684 129 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.684 129 G C 0.217 175.083 174.900 -0.057 0.000 1.309 129 G CA 0.030 45.096 45.100 -0.057 0.000 0.931 129 G HN 0.102 nan 8.290 nan 0.000 0.612 130 T N -0.617 113.911 114.554 -0.044 0.000 3.065 130 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 130 T C 1.570 176.245 174.700 -0.042 0.000 1.099 130 T CA 1.948 64.027 62.100 -0.035 0.000 1.063 130 T CB -0.484 68.371 68.868 -0.021 0.000 0.948 130 T HN 0.694 nan 8.240 nan 0.000 0.506 131 D N 0.798 121.163 120.400 -0.058 0.000 1.695 131 D HA 0.144 4.784 4.640 -0.000 0.000 0.313 131 D C 1.182 177.422 176.300 -0.099 0.000 1.070 131 D CA 0.460 54.420 54.000 -0.067 0.000 0.883 131 D CB -0.089 40.671 40.800 -0.068 0.000 1.314 131 D HN 0.433 nan 8.370 nan 0.000 0.442 132 Q N -2.377 117.322 119.800 -0.170 0.000 2.942 132 Q HA 0.431 4.771 4.340 -0.000 0.000 0.278 132 Q C 0.368 176.259 176.000 -0.181 0.000 1.046 132 Q CA -0.004 55.697 55.803 -0.170 0.000 0.578 132 Q CB 1.089 29.701 28.738 -0.211 0.000 4.423 132 Q HN 0.545 nan 8.270 nan 0.000 0.274 133 G N -0.151 108.495 108.800 -0.257 0.000 3.178 133 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.200 133 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.200 133 G C -0.367 174.255 174.900 -0.463 0.000 1.831 133 G CA 0.082 45.026 45.100 -0.260 0.000 1.470 133 G HN 0.511 nan 8.290 nan 0.000 0.591 134 T N 1.540 115.706 114.554 -0.646 0.000 2.807 134 T HA 0.716 5.066 4.350 -0.000 0.000 0.279 134 T C -1.317 172.973 174.700 -0.683 0.000 0.993 134 T CA -0.113 61.696 62.100 -0.485 0.000 0.970 134 T CB 1.648 70.373 68.868 -0.237 0.000 0.950 134 T HN 0.404 nan 8.240 nan 0.000 0.441 135 Y N 0.999 121.263 120.300 -0.060 0.000 2.536 135 Y HA 0.513 5.062 4.550 -0.000 0.000 0.347 135 Y C 0.410 176.278 175.900 -0.053 0.000 1.000 135 Y CA -1.426 56.641 58.100 -0.054 0.000 1.051 135 Y CB 1.585 40.001 38.460 -0.072 0.000 1.259 135 Y HN 0.656 nan 8.280 nan 0.000 0.468 136 E N 1.575 121.869 120.200 0.157 0.000 2.221 136 E HA 0.690 5.040 4.350 -0.000 0.000 0.268 136 E C -1.339 175.363 176.600 0.170 0.000 0.933 136 E CA -0.816 55.659 56.400 0.126 0.000 0.809 136 E CB 2.041 31.812 29.700 0.119 0.000 1.190 136 E HN 0.529 nan 8.360 nan 0.000 0.406 137 I N 1.819 122.520 120.570 0.219 0.000 2.365 137 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 137 I C -0.575 175.722 176.117 0.301 0.000 1.004 137 I CA -1.105 60.362 61.300 0.279 0.000 1.311 137 I CB 1.374 39.592 38.000 0.362 0.000 1.401 137 I HN 0.318 nan 8.210 nan 0.000 0.491 138 V N 4.719 124.822 119.914 0.315 0.000 2.735 138 V HA 0.277 4.397 4.120 -0.000 0.000 0.310 138 V C -0.932 175.384 176.094 0.370 0.000 1.061 138 V CA -0.724 61.745 62.300 0.283 0.000 0.913 138 V CB 2.126 34.044 31.823 0.158 0.000 1.005 138 V HN 0.666 nan 8.190 nan 0.000 0.428 139 H N 3.074 122.260 119.070 0.193 0.000 2.595 139 H HA 0.611 5.167 4.556 -0.000 0.000 0.313 139 H C -0.669 174.639 175.328 -0.034 0.000 1.023 139 H CA -0.338 55.714 56.048 0.007 0.000 1.218 139 H CB 1.107 30.839 29.762 -0.051 0.000 1.403 139 H HN 0.717 nan 8.280 nan 0.000 0.477 140 c N 9.414 127.728 118.600 -0.477 0.000 2.993 140 c HA 0.258 4.828 4.570 -0.000 0.000 0.298 140 c C -2.942 170.769 174.090 -0.631 0.000 0.906 140 c CA -1.075 55.001 56.329 -0.421 0.000 1.090 140 c CB -0.781 41.647 42.510 -0.136 0.000 1.656 140 c HN 0.700 nan 8.230 nan 0.000 0.648 141 P HA 0.227 nan 4.420 nan 0.000 0.271 141 P C 0.270 177.000 177.300 -0.950 0.000 1.218 141 P CA 0.551 63.175 63.100 -0.792 0.000 0.780 141 P CB 1.132 32.452 31.700 -0.633 0.000 0.901 142 S N 0.970 116.262 115.700 -0.681 0.000 2.593 142 S HA 0.046 4.516 4.470 -0.000 0.000 0.236 142 S C 1.414 175.687 174.600 -0.545 0.000 0.991 142 S CA -0.307 57.561 58.200 -0.553 0.000 0.963 142 S CB -0.110 62.832 63.200 -0.430 0.000 0.865 142 S HN 0.313 nan 8.310 nan 0.000 0.488 143 V N 0.805 120.341 119.914 -0.629 0.000 3.217 143 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 143 V C 0.447 176.332 176.094 -0.348 0.000 1.135 143 V CA 0.792 62.707 62.300 -0.641 0.000 1.142 143 V CB 0.248 31.533 31.823 -0.897 0.000 0.754 143 V HN 0.683 nan 8.190 nan 0.000 0.484 144 C N 1.625 120.778 119.300 -0.245 0.000 2.781 144 C HA 0.366 4.826 4.460 -0.000 0.000 0.348 144 C C 1.435 176.414 174.990 -0.019 0.000 1.051 144 C CA -0.845 58.117 59.018 -0.093 0.000 1.347 144 C CB 0.846 28.572 27.740 -0.023 0.000 1.846 144 C HN 0.518 nan 8.230 nan 0.000 0.473 145 K N 2.945 123.331 120.400 -0.023 0.000 2.148 145 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 145 K C 1.246 177.879 176.600 0.054 0.000 1.050 145 K CA 2.155 58.452 56.287 0.015 0.000 0.942 145 K CB -0.482 32.007 32.500 -0.017 0.000 0.724 145 K HN 0.793 nan 8.250 nan 0.000 0.446 146 S N -0.068 115.655 115.700 0.037 0.000 2.556 146 S HA 0.150 4.620 4.470 -0.000 0.000 0.216 146 S C 0.805 175.426 174.600 0.035 0.000 0.970 146 S CA -0.680 57.535 58.200 0.025 0.000 0.912 146 S CB -0.648 62.559 63.200 0.011 0.000 0.790 146 S HN 0.282 nan 8.310 nan 0.000 0.504 147 C N 2.059 121.411 119.300 0.087 0.000 2.657 147 C HA 0.489 4.949 4.460 -0.000 0.000 0.404 147 C C 0.794 175.805 174.990 0.035 0.000 1.291 147 C CA -0.774 58.306 59.018 0.104 0.000 2.218 147 C CB 0.344 28.195 27.740 0.184 0.000 2.687 147 C HN 0.396 nan 8.230 nan 0.000 0.634 148 V N 4.219 124.117 119.914 -0.026 0.000 2.432 148 V HA 0.422 4.542 4.120 -0.000 0.000 0.271 148 V C -0.097 175.960 176.094 -0.062 0.000 1.046 148 V CA 0.300 62.507 62.300 -0.155 0.000 0.945 148 V CB -0.313 31.447 31.823 -0.105 0.000 0.992 148 V HN 0.737 nan 8.190 nan 0.000 0.471 149 F N 3.643 123.552 119.950 -0.069 0.000 2.613 149 F HA 0.791 5.318 4.527 -0.000 0.000 0.314 149 F C -0.846 174.879 175.800 -0.125 0.000 1.075 149 F CA -1.674 56.273 58.000 -0.087 0.000 0.945 149 F CB 1.064 39.997 39.000 -0.113 0.000 1.310 149 F HN 0.187 nan 8.300 nan 0.000 0.467 150 L N 1.505 122.806 121.223 0.130 0.000 2.418 150 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 150 L C -0.213 176.738 176.870 0.137 0.000 1.143 150 L CA -0.536 54.303 54.840 -0.000 0.000 0.809 150 L CB 1.335 43.286 42.059 -0.179 0.000 1.124 150 L HN 0.935 nan 8.230 nan 0.000 0.456 151 c N 3.919 122.557 118.600 0.063 0.000 3.287 151 c HA 0.478 5.048 4.570 -0.000 0.000 0.260 151 c C -0.803 173.316 174.090 0.049 0.000 1.133 151 c CA -0.501 55.874 56.329 0.076 0.000 1.402 151 c CB -1.355 41.239 42.510 0.141 0.000 1.832 151 c HN 0.828 nan 8.230 nan 0.000 0.509 152 N N 2.691 121.436 118.700 0.075 0.000 2.329 152 N HA 0.335 5.075 4.740 -0.000 0.000 0.282 152 N C -1.686 173.908 175.510 0.141 0.000 1.198 152 N CA -0.573 52.528 53.050 0.085 0.000 0.790 152 N CB 1.898 40.416 38.487 0.052 0.000 1.579 152 N HN 0.508 nan 8.380 nan 0.000 0.475 153 D N 0.606 121.088 120.400 0.136 0.000 2.361 153 D HA 0.175 4.814 4.640 -0.000 0.000 0.239 153 D C -0.021 176.401 176.300 0.203 0.000 1.200 153 D CA 0.175 54.280 54.000 0.175 0.000 0.915 153 D CB 1.135 42.026 40.800 0.153 0.000 1.170 153 D HN 0.020 nan 8.370 nan 0.000 0.444 154 V N 0.315 120.378 119.914 0.249 0.000 2.483 154 V HA 0.738 4.857 4.120 -0.000 0.000 0.295 154 V C 0.862 177.100 176.094 0.240 0.000 1.035 154 V CA -0.290 62.155 62.300 0.242 0.000 0.896 154 V CB 1.519 33.518 31.823 0.293 0.000 0.986 154 V HN 0.683 nan 8.190 nan 0.000 0.447 155 G N 2.034 110.910 108.800 0.126 0.000 2.921 155 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 155 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 155 G C -1.446 173.329 174.900 -0.209 0.000 1.370 155 G CA -0.521 44.604 45.100 0.042 0.000 0.847 155 G HN 0.749 nan 8.290 nan 0.000 0.532 156 V N 0.065 119.753 119.914 -0.377 0.000 2.370 156 V HA 0.687 4.807 4.120 -0.000 0.000 0.283 156 V C 0.060 175.914 176.094 -0.400 0.000 1.023 156 V CA -0.446 61.533 62.300 -0.535 0.000 0.857 156 V CB 1.308 32.585 31.823 -0.910 0.000 0.985 156 V HN 0.812 nan 8.190 nan 0.000 0.443 157 S N 5.710 121.277 115.700 -0.223 0.000 2.485 157 S HA 0.336 4.806 4.470 -0.000 0.000 0.312 157 S C 0.425 174.957 174.600 -0.113 0.000 1.102 157 S CA -0.289 57.893 58.200 -0.030 0.000 1.066 157 S CB -0.087 63.256 63.200 0.238 0.000 1.102 157 S HN 0.787 nan 8.310 nan 0.000 0.519 158 Y N 2.628 122.914 120.300 -0.023 0.000 2.439 158 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 158 Y C 1.971 177.798 175.900 -0.121 0.000 1.130 158 Y CA 0.701 58.761 58.100 -0.067 0.000 1.254 158 Y CB -0.057 38.366 38.460 -0.061 0.000 1.000 158 Y HN 0.512 nan 8.280 nan 0.000 0.554 159 D N -1.371 118.995 120.400 -0.057 0.000 2.310 159 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 159 D C -0.195 175.705 176.300 -0.665 0.000 0.965 159 D CA 1.310 55.069 54.000 -0.401 0.000 0.879 159 D CB -0.144 40.294 40.800 -0.605 0.000 0.921 159 D HN 0.389 nan 8.370 nan 0.000 0.510 160 Y N -0.522 119.793 120.300 0.025 0.000 2.517 160 Y HA 0.328 4.878 4.550 -0.000 0.000 0.330 160 Y C 0.154 175.981 175.900 -0.122 0.000 0.917 160 Y CA -0.762 57.326 58.100 -0.021 0.000 1.131 160 Y CB 0.379 38.878 38.460 0.065 0.000 1.175 160 Y HN -0.303 nan 8.280 nan 0.000 0.620 161 R N 1.864 122.321 120.500 -0.071 0.000 3.333 161 R HA -0.262 4.078 4.340 -0.000 0.000 0.256 161 R C 0.156 176.311 176.300 -0.243 0.000 1.010 161 R CA 0.763 56.751 56.100 -0.187 0.000 0.680 161 R CB -0.995 29.132 30.300 -0.288 0.000 1.102 161 R HN 0.810 nan 8.270 nan 0.000 0.440 162 R N -1.402 118.973 120.500 -0.209 0.000 3.863 162 R HA -0.235 4.105 4.340 -0.000 0.000 0.313 162 R C -0.278 175.862 176.300 -0.266 0.000 1.202 162 R CA 1.661 57.574 56.100 -0.311 0.000 0.852 162 R CB -1.013 29.114 30.300 -0.288 0.000 1.292 162 R HN 0.467 nan 8.270 nan 0.000 0.519 163 R N 0.527 120.933 120.500 -0.157 0.000 2.590 163 R HA 0.118 4.458 4.340 -0.000 0.000 0.274 163 R C 0.112 176.388 176.300 -0.039 0.000 1.061 163 R CA -0.340 55.704 56.100 -0.093 0.000 1.081 163 R CB 0.343 30.592 30.300 -0.084 0.000 0.984 163 R HN -0.081 nan 8.270 nan 0.000 0.448 164 L N 2.232 123.409 121.223 -0.076 0.000 2.349 164 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 164 L C 0.139 177.052 176.870 0.072 0.000 1.115 164 L CA 0.773 55.557 54.840 -0.094 0.000 0.820 164 L CB 1.356 43.288 42.059 -0.212 0.000 1.135 164 L HN 0.785 nan 8.230 nan 0.000 0.445 165 A N 3.379 126.217 122.820 0.031 0.000 2.594 165 A HA 0.732 5.052 4.320 -0.000 0.000 0.291 165 A C -0.997 176.622 177.584 0.057 0.000 1.105 165 A CA -0.762 51.283 52.037 0.014 0.000 0.694 165 A CB 0.894 19.778 19.000 -0.192 0.000 1.291 165 A HN 0.516 nan 8.150 nan 0.000 0.410 166 L N 0.714 121.998 121.223 0.101 0.000 2.461 166 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 166 L C 0.628 177.561 176.870 0.105 0.000 1.197 166 L CA 0.100 55.014 54.840 0.122 0.000 0.836 166 L CB 0.867 42.986 42.059 0.100 0.000 1.105 166 L HN 0.741 nan 8.230 nan 0.000 0.477 167 T N 0.607 115.225 114.554 0.106 0.000 2.876 167 T HA 0.501 4.851 4.350 -0.000 0.000 0.289 167 T C 0.600 175.355 174.700 0.093 0.000 1.014 167 T CA -0.053 62.107 62.100 0.100 0.000 0.986 167 T CB 1.794 70.726 68.868 0.106 0.000 1.021 167 T HN 0.662 nan 8.240 nan 0.000 0.458 168 A N 2.027 124.899 122.820 0.087 0.000 2.209 168 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 168 A C 1.608 179.233 177.584 0.068 0.000 1.158 168 A CA 0.935 53.016 52.037 0.073 0.000 0.742 168 A CB -0.943 18.099 19.000 0.071 0.000 0.790 168 A HN 1.951 nan 8.150 nan 0.000 0.472 169 G N -0.066 108.781 108.800 0.078 0.000 2.203 169 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.231 169 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.231 169 G C -0.211 174.730 174.900 0.068 0.000 1.058 169 G CA 0.354 45.500 45.100 0.077 0.000 0.781 169 G HN 1.102 nan 8.290 nan 0.000 0.496 170 N N -1.197 117.545 118.700 0.070 0.000 2.475 170 N HA 0.394 5.134 4.740 -0.000 0.000 0.272 170 N C 0.468 176.018 175.510 0.067 0.000 1.482 170 N CA 0.010 53.096 53.050 0.061 0.000 0.863 170 N CB 0.871 39.388 38.487 0.051 0.000 1.400 170 N HN 0.210 nan 8.380 nan 0.000 0.489 171 E N 1.610 121.860 120.200 0.083 0.000 2.511 171 E HA 0.236 4.586 4.350 -0.000 0.000 0.209 171 E C -0.591 176.071 176.600 0.104 0.000 0.986 171 E CA -0.246 56.212 56.400 0.095 0.000 0.974 171 E CB 0.489 30.258 29.700 0.116 0.000 1.030 171 E HN 0.322 nan 8.360 nan 0.000 0.490 172 R N -0.162 120.397 120.500 0.098 0.000 1.124 172 R HA -0.113 4.227 4.340 -0.000 0.000 0.425 172 R C -1.337 175.050 176.300 0.144 0.000 1.336 172 R CA 0.146 56.309 56.100 0.104 0.000 0.984 172 R CB -1.214 29.143 30.300 0.095 0.000 3.079 172 R HN -0.021 nan 8.270 nan 0.000 0.509 173 V N 6.367 126.359 119.914 0.129 0.000 2.617 173 V HA -0.003 4.117 4.120 -0.000 0.000 0.304 173 V C 0.745 176.966 176.094 0.213 0.000 1.040 173 V CA 0.777 63.168 62.300 0.151 0.000 1.149 173 V CB 0.171 32.051 31.823 0.094 0.000 0.914 173 V HN 0.447 nan 8.190 nan 0.000 0.487 174 F N 5.487 125.498 119.950 0.101 0.000 2.462 174 F HA 0.618 5.145 4.527 -0.000 0.000 0.354 174 F C 0.799 176.664 175.800 0.108 0.000 1.192 174 F CA -0.828 57.237 58.000 0.108 0.000 1.173 174 F CB -0.130 38.933 39.000 0.105 0.000 1.402 174 F HN 0.522 nan 8.300 nan 0.000 0.595 175 G N 4.049 112.715 108.800 -0.223 0.000 2.425 175 G HA2 0.555 4.514 3.960 -0.000 0.000 0.302 175 G HA3 0.555 4.514 3.960 -0.000 0.000 0.302 175 G C -1.612 173.053 174.900 -0.391 0.000 1.159 175 G CA -0.617 44.343 45.100 -0.233 0.000 0.865 175 G HN 0.566 nan 8.290 nan 0.000 0.515 176 V N 0.959 120.732 119.914 -0.235 0.000 2.971 176 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 176 V C -0.397 175.702 176.094 0.007 0.000 1.130 176 V CA -0.591 61.603 62.300 -0.176 0.000 0.964 176 V CB 2.391 34.087 31.823 -0.211 0.000 1.029 176 V HN 0.944 nan 8.190 nan 0.000 0.427 177 V N 3.781 123.724 119.914 0.048 0.000 2.667 177 V HA 0.686 4.806 4.120 -0.000 0.000 0.308 177 V C -0.367 175.820 176.094 0.156 0.000 1.048 177 V CA -0.798 61.567 62.300 0.108 0.000 0.928 177 V CB 1.805 33.672 31.823 0.073 0.000 1.004 177 V HN 0.663 nan 8.190 nan 0.000 0.444 178 I N 3.399 124.068 120.570 0.165 0.000 2.307 178 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 178 I C -0.458 175.793 176.117 0.224 0.000 1.021 178 I CA -0.526 60.872 61.300 0.163 0.000 1.224 178 I CB 1.502 39.498 38.000 -0.007 0.000 1.376 178 I HN 0.411 nan 8.210 nan 0.000 0.470 179 V N 8.827 128.931 119.914 0.316 0.000 2.370 179 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 179 V C -1.543 174.784 176.094 0.388 0.000 1.029 179 V CA -1.350 61.145 62.300 0.326 0.000 0.870 179 V CB 1.502 33.509 31.823 0.307 0.000 0.984 179 V HN 0.566 nan 8.190 nan 0.000 0.451 180 P HA -0.146 nan 4.420 nan 0.000 0.223 180 P C 1.202 178.435 177.300 -0.112 0.000 1.144 180 P CA 1.658 64.834 63.100 0.127 0.000 0.783 180 P CB 0.222 31.994 31.700 0.120 0.000 0.771 181 A N -2.302 120.541 122.820 0.038 0.000 1.467 181 A HA -0.331 3.989 4.320 -0.000 0.000 0.224 181 A C 0.567 178.142 177.584 -0.014 0.000 0.419 181 A CA 1.715 53.727 52.037 -0.042 0.000 1.100 181 A CB -2.721 15.944 19.000 -0.558 0.000 1.463 181 A HN 0.401 nan 8.150 nan 0.000 0.719 182 N N 1.331 119.966 118.700 -0.108 0.000 2.455 182 N HA 0.472 5.212 4.740 -0.000 0.000 0.280 182 N C -0.029 175.464 175.510 -0.028 0.000 1.055 182 N CA 0.147 53.156 53.050 -0.068 0.000 0.961 182 N CB 0.819 39.240 38.487 -0.111 0.000 1.121 182 N HN 0.801 nan 8.380 nan 0.000 0.476 183 E N 0.474 120.671 120.200 -0.005 0.000 2.620 183 E HA 0.305 4.655 4.350 -0.000 0.000 0.255 183 E C 0.369 176.967 176.600 -0.003 0.000 1.346 183 E CA -0.958 55.445 56.400 0.006 0.000 1.013 183 E CB 0.181 29.889 29.700 0.013 0.000 1.131 183 E HN 0.422 nan 8.360 nan 0.000 0.608 184 G N -0.359 108.443 108.800 0.003 0.000 2.508 184 G HA2 0.364 4.324 3.960 -0.000 0.000 0.301 184 G HA3 0.364 4.324 3.960 -0.000 0.000 0.301 184 G C -0.514 174.396 174.900 0.016 0.000 0.965 184 G CA -0.095 45.010 45.100 0.010 0.000 1.339 184 G HN 0.375 nan 8.290 nan 0.000 0.455 185 S N 0.768 116.482 115.700 0.023 0.000 2.240 185 S HA 0.484 4.954 4.470 -0.000 0.000 0.234 185 S C 0.188 174.814 174.600 0.044 0.000 0.850 185 S CA 0.258 58.478 58.200 0.033 0.000 1.015 185 S CB 0.126 63.349 63.200 0.039 0.000 1.268 185 S HN 1.329 nan 8.310 nan 0.000 0.384 186 A N 2.599 125.442 122.820 0.037 0.000 2.628 186 A HA 0.671 4.991 4.320 -0.000 0.000 0.267 186 A C 0.275 177.877 177.584 0.030 0.000 1.159 186 A CA -0.071 51.989 52.037 0.038 0.000 0.972 186 A CB 0.437 19.454 19.000 0.027 0.000 1.211 186 A HN 0.601 nan 8.150 nan 0.000 0.576 187 S N -1.113 114.605 115.700 0.030 0.000 2.607 187 S HA 0.478 4.948 4.470 -0.000 0.000 0.303 187 S C -0.549 174.069 174.600 0.031 0.000 1.086 187 S CA -0.411 57.804 58.200 0.025 0.000 0.995 187 S CB 1.527 64.739 63.200 0.019 0.000 1.084 187 S HN 0.294 nan 8.310 nan 0.000 0.507 188 C N 2.822 122.137 119.300 0.026 0.000 2.439 188 C HA 0.738 5.198 4.460 -0.000 0.000 0.298 188 C C -0.455 174.547 174.990 0.021 0.000 1.094 188 C CA -0.447 58.588 59.018 0.028 0.000 1.609 188 C CB -1.402 26.355 27.740 0.029 0.000 1.723 188 C HN 0.588 nan 8.230 nan 0.000 0.423 189 V N 2.675 122.601 119.914 0.020 0.000 2.789 189 V HA 0.422 4.541 4.120 -0.000 0.000 0.300 189 V C -0.129 175.975 176.094 0.016 0.000 1.184 189 V CA -0.034 62.276 62.300 0.016 0.000 0.930 189 V CB 2.556 34.387 31.823 0.013 0.000 1.041 189 V HN 0.732 nan 8.190 nan 0.000 0.430 190 S N 0.000 115.708 115.700 0.014 0.000 2.498 190 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 190 S CA 0.000 58.208 58.200 0.013 0.000 1.107 190 S CB 0.000 63.208 63.200 0.012 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517