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 1ea3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLLTEVETYV LSIIPSGPLK AEIAQRLEDV FAGKNTDLEV LMEWLKTRPI DATA SEQUENCE LSPLTKGILG FVFTLTVPSE RGLQRRRFVQ NALNGNGDPN NMDKAVKLYR DATA SEQUENCE KLKREITFHG AKEISLSYSA GALASCMGLI YNRMGAVTTE VAFGLVCATC DATA SEQUENCE EQIADSQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.462 174.600 -0.230 0.000 1.055 2 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 2 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 3 L N 2.758 123.789 121.223 -0.320 0.000 2.223 3 L HA -0.258 4.082 4.340 -0.000 0.000 0.230 3 L C 1.833 178.331 176.870 -0.618 0.000 1.110 3 L CA 2.435 56.928 54.840 -0.579 0.000 0.834 3 L CB -0.855 40.773 42.059 -0.718 0.000 0.915 3 L HN 0.861 nan 8.230 nan 0.000 0.450 4 L N -1.226 119.645 121.223 -0.586 0.000 2.362 4 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 4 L C 2.273 178.955 176.870 -0.313 0.000 1.134 4 L CA 1.422 55.843 54.840 -0.699 0.000 0.807 4 L CB -0.971 40.631 42.059 -0.761 0.000 0.927 4 L HN 0.612 nan 8.230 nan 0.000 0.447 5 T N -4.463 109.969 114.554 -0.202 0.000 3.014 5 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 5 T C 1.560 176.215 174.700 -0.075 0.000 1.078 5 T CA 0.375 62.427 62.100 -0.079 0.000 1.135 5 T CB 0.049 68.874 68.868 -0.072 0.000 0.895 5 T HN 0.312 nan 8.240 nan 0.000 0.480 6 E N 0.845 120.973 120.200 -0.120 0.000 2.015 6 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 6 E C 2.398 179.055 176.600 0.094 0.000 0.991 6 E CA 1.062 57.426 56.400 -0.060 0.000 0.802 6 E CB -0.297 29.419 29.700 0.026 0.000 0.759 6 E HN 0.259 nan 8.360 nan 0.000 0.447 7 V N 1.627 121.593 119.914 0.086 0.000 2.252 7 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 7 V C 2.394 178.663 176.094 0.291 0.000 1.056 7 V CA 2.283 64.731 62.300 0.246 0.000 1.022 7 V CB -0.540 31.319 31.823 0.060 0.000 0.641 7 V HN 0.340 nan 8.190 nan 0.000 0.445 8 E N 0.047 120.414 120.200 0.279 0.000 2.097 8 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 8 E C 2.261 178.937 176.600 0.127 0.000 1.000 8 E CA 2.220 58.774 56.400 0.256 0.000 0.804 8 E CB -0.168 29.687 29.700 0.259 0.000 0.740 8 E HN 0.851 nan 8.360 nan 0.000 0.454 9 T N -1.935 112.645 114.554 0.044 0.000 2.857 9 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 9 T C 1.727 176.416 174.700 -0.019 0.000 1.048 9 T CA 1.044 63.120 62.100 -0.041 0.000 1.139 9 T CB -0.551 68.217 68.868 -0.166 0.000 0.874 9 T HN 0.171 nan 8.240 nan 0.000 0.455 10 Y N 1.572 121.921 120.300 0.080 0.000 2.163 10 Y HA 0.055 4.605 4.550 -0.000 0.000 0.288 10 Y C 2.887 178.828 175.900 0.068 0.000 1.136 10 Y CA 0.189 58.336 58.100 0.078 0.000 1.147 10 Y CB -0.888 37.634 38.460 0.103 0.000 0.987 10 Y HN 0.046 nan 8.280 nan 0.000 0.509 11 V N 0.115 120.179 119.914 0.250 0.000 2.287 11 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 11 V C 2.338 178.494 176.094 0.103 0.000 1.053 11 V CA 1.785 64.174 62.300 0.150 0.000 1.027 11 V CB -0.881 31.016 31.823 0.123 0.000 0.646 11 V HN 0.376 nan 8.190 nan 0.000 0.447 12 L N 0.873 122.152 121.223 0.093 0.000 2.191 12 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 12 L C 2.667 179.575 176.870 0.062 0.000 1.103 12 L CA 1.618 56.499 54.840 0.068 0.000 0.769 12 L CB -0.663 41.428 42.059 0.054 0.000 0.908 12 L HN 0.578 nan 8.230 nan 0.000 0.438 13 S N 0.646 116.391 115.700 0.074 0.000 2.419 13 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 13 S C 1.741 176.378 174.600 0.062 0.000 1.016 13 S CA 1.087 59.327 58.200 0.067 0.000 0.974 13 S CB -0.669 62.583 63.200 0.086 0.000 0.786 13 S HN 0.640 nan 8.310 nan 0.000 0.492 14 I N -1.553 119.057 120.570 0.065 0.000 3.793 14 I HA 0.440 4.610 4.170 -0.000 0.000 0.315 14 I C 0.046 176.186 176.117 0.038 0.000 1.275 14 I CA -0.291 61.037 61.300 0.047 0.000 1.214 14 I CB -0.266 37.758 38.000 0.039 0.000 1.018 14 I HN 0.105 nan 8.210 nan 0.000 0.439 15 I N 4.822 125.419 120.570 0.044 0.000 2.342 15 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 15 I C -2.044 174.095 176.117 0.037 0.000 1.010 15 I CA -2.061 59.264 61.300 0.042 0.000 1.308 15 I CB 1.174 39.206 38.000 0.055 0.000 1.400 15 I HN -0.049 nan 8.210 nan 0.000 0.488 16 P HA 0.104 nan 4.420 nan 0.000 0.275 16 P C -0.395 176.923 177.300 0.029 0.000 1.227 16 P CA -0.266 62.849 63.100 0.026 0.000 0.781 16 P CB 0.908 32.620 31.700 0.019 0.000 0.906 17 S N 0.907 116.623 115.700 0.026 0.000 2.566 17 S HA 0.478 4.948 4.470 -0.000 0.000 0.280 17 S C 0.795 175.411 174.600 0.027 0.000 1.343 17 S CA 1.202 59.418 58.200 0.027 0.000 1.036 17 S CB -0.183 63.030 63.200 0.022 0.000 0.866 17 S HN 1.000 nan 8.310 nan 0.000 0.526 18 G N 1.925 110.743 108.800 0.030 0.000 2.361 18 G HA2 0.100 4.060 3.960 -0.000 0.000 0.331 18 G HA3 0.100 4.060 3.960 -0.000 0.000 0.331 18 G C -2.633 172.291 174.900 0.039 0.000 1.324 18 G CA -0.426 44.692 45.100 0.030 0.000 0.984 18 G HN 0.404 nan 8.290 nan 0.000 0.586 19 P HA -0.113 nan 4.420 nan 0.000 0.216 19 P C 2.278 179.623 177.300 0.074 0.000 1.153 19 P CA 1.590 64.720 63.100 0.049 0.000 0.858 19 P CB 0.108 31.834 31.700 0.044 0.000 0.789 20 L N 0.370 121.640 121.223 0.078 0.000 2.043 20 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 20 L C 2.660 179.612 176.870 0.138 0.000 1.075 20 L CA 2.291 57.200 54.840 0.115 0.000 0.752 20 L CB -1.054 41.048 42.059 0.072 0.000 0.891 20 L HN -0.170 nan 8.230 nan 0.000 0.432 21 K N -0.489 119.968 120.400 0.096 0.000 2.026 21 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 21 K C 2.084 178.738 176.600 0.090 0.000 1.048 21 K CA 1.445 57.787 56.287 0.093 0.000 0.929 21 K CB -0.404 32.134 32.500 0.063 0.000 0.713 21 K HN 0.491 nan 8.250 nan 0.000 0.439 22 A N 1.403 124.266 122.820 0.070 0.000 1.917 22 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 22 A C 1.905 179.522 177.584 0.056 0.000 1.182 22 A CA 2.030 54.098 52.037 0.052 0.000 0.633 22 A CB -0.629 18.395 19.000 0.040 0.000 0.819 22 A HN 0.520 nan 8.150 nan 0.000 0.448 23 E N -0.712 119.542 120.200 0.089 0.000 2.153 23 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 23 E C 1.841 178.485 176.600 0.072 0.000 0.988 23 E CA 1.083 57.530 56.400 0.079 0.000 0.811 23 E CB -0.231 29.585 29.700 0.195 0.000 0.746 23 E HN 0.750 nan 8.360 nan 0.000 0.466 24 I N 0.674 121.349 120.570 0.176 0.000 2.406 24 I HA -0.170 4.000 4.170 -0.000 0.000 0.249 24 I C 2.507 178.682 176.117 0.096 0.000 1.122 24 I CA 0.533 61.957 61.300 0.206 0.000 1.431 24 I CB -0.204 37.940 38.000 0.239 0.000 1.087 24 I HN 0.039 nan 8.210 nan 0.000 0.424 25 A N 0.247 123.105 122.820 0.063 0.000 1.902 25 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 25 A C 2.244 179.830 177.584 0.003 0.000 1.181 25 A CA 1.729 53.786 52.037 0.033 0.000 0.623 25 A CB -0.518 18.502 19.000 0.033 0.000 0.818 25 A HN 0.337 nan 8.150 nan 0.000 0.443 26 Q N -0.364 119.426 119.800 -0.017 0.000 2.079 26 Q HA -0.033 4.307 4.340 -0.000 0.000 0.200 26 Q C 2.196 178.144 176.000 -0.085 0.000 0.974 26 Q CA 1.668 57.442 55.803 -0.048 0.000 0.840 26 Q CB -0.233 28.468 28.738 -0.063 0.000 0.898 26 Q HN 0.656 nan 8.270 nan 0.000 0.430 27 R N -0.797 119.629 120.500 -0.124 0.000 2.075 27 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 27 R C 2.269 178.516 176.300 -0.089 0.000 1.126 27 R CA 1.124 57.116 56.100 -0.180 0.000 0.963 27 R CB -0.262 29.854 30.300 -0.307 0.000 0.858 27 R HN 0.263 nan 8.270 nan 0.000 0.435 28 L N 0.438 121.647 121.223 -0.023 0.000 2.083 28 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 28 L C 2.562 179.314 176.870 -0.195 0.000 1.083 28 L CA 1.348 56.106 54.840 -0.136 0.000 0.752 28 L CB -0.359 41.607 42.059 -0.155 0.000 0.899 28 L HN 0.327 nan 8.230 nan 0.000 0.433 29 E N 0.149 120.315 120.200 -0.057 0.000 2.077 29 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 29 E C 1.565 178.184 176.600 0.030 0.000 0.989 29 E CA 1.569 57.981 56.400 0.020 0.000 0.800 29 E CB 0.147 29.856 29.700 0.015 0.000 0.746 29 E HN 0.428 nan 8.360 nan 0.000 0.452 30 D N -0.053 120.335 120.400 -0.021 0.000 2.117 30 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 30 D C 2.058 178.363 176.300 0.009 0.000 0.982 30 D CA 0.788 54.777 54.000 -0.019 0.000 0.828 30 D CB -0.145 40.614 40.800 -0.069 0.000 0.967 30 D HN 0.092 nan 8.370 nan 0.000 0.464 31 V N 0.809 120.715 119.914 -0.012 0.000 2.307 31 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 31 V C 1.978 178.215 176.094 0.238 0.000 1.045 31 V CA 1.126 63.459 62.300 0.056 0.000 1.024 31 V CB -0.489 31.354 31.823 0.032 0.000 0.651 31 V HN 0.098 nan 8.190 nan 0.000 0.449 32 F N 0.502 120.501 119.950 0.082 0.000 2.722 32 F HA 0.115 4.641 4.527 -0.000 0.000 0.298 32 F C 2.074 177.885 175.800 0.018 0.000 1.175 32 F CA 0.387 58.418 58.000 0.051 0.000 1.462 32 F CB -1.203 37.816 39.000 0.033 0.000 1.111 32 F HN 0.163 nan 8.300 nan 0.000 0.592 33 A N -0.873 122.062 122.820 0.193 0.000 2.220 33 A HA 0.459 4.779 4.320 -0.000 0.000 0.211 33 A C 2.073 179.700 177.584 0.072 0.000 1.176 33 A CA 0.715 52.811 52.037 0.099 0.000 0.834 33 A CB -0.668 18.369 19.000 0.062 0.000 0.868 33 A HN 0.457 nan 8.150 nan 0.000 0.488 34 G N 0.014 108.869 108.800 0.091 0.000 2.148 34 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 34 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 34 G C 0.644 175.566 174.900 0.037 0.000 0.981 34 G CA 0.562 45.700 45.100 0.065 0.000 0.670 34 G HN 0.516 nan 8.290 nan 0.000 0.528 35 K N 0.982 121.399 120.400 0.029 0.000 3.387 35 K HA 0.007 4.327 4.320 -0.000 0.000 0.300 35 K C 1.042 177.637 176.600 -0.009 0.000 0.980 35 K CA 0.456 56.746 56.287 0.004 0.000 1.098 35 K CB -0.988 31.509 32.500 -0.006 0.000 1.227 35 K HN 0.531 nan 8.250 nan 0.000 0.367 36 N N -0.122 118.579 118.700 0.001 0.000 6.352 36 N HA -0.219 4.521 4.740 -0.000 0.000 0.401 36 N C -0.569 174.926 175.510 -0.026 0.000 0.961 36 N CA 1.579 54.624 53.050 -0.008 0.000 1.984 36 N CB -0.321 38.157 38.487 -0.015 0.000 0.720 36 N HN 0.489 nan 8.380 nan 0.000 0.534 37 T N -0.366 114.168 114.554 -0.034 0.000 2.641 37 T HA 0.331 4.681 4.350 -0.000 0.000 0.268 37 T C -1.619 173.050 174.700 -0.053 0.000 1.567 37 T CA -0.141 61.921 62.100 -0.064 0.000 1.026 37 T CB 0.707 69.532 68.868 -0.071 0.000 2.004 37 T HN 0.710 nan 8.240 nan 0.000 0.423 38 D N 0.519 120.885 120.400 -0.057 0.000 3.017 38 D HA 0.017 4.657 4.640 -0.000 0.000 0.153 38 D C 0.436 176.719 176.300 -0.030 0.000 1.112 38 D CA -0.246 53.734 54.000 -0.032 0.000 1.630 38 D CB 0.294 41.075 40.800 -0.031 0.000 1.144 38 D HN 0.339 nan 8.370 nan 0.000 0.770 39 L N 2.917 124.136 121.223 -0.008 0.000 2.054 39 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 39 L C 2.162 179.064 176.870 0.052 0.000 1.081 39 L CA 2.583 57.437 54.840 0.022 0.000 0.780 39 L CB -0.368 41.727 42.059 0.059 0.000 0.893 39 L HN 0.571 nan 8.230 nan 0.000 0.438 40 E N -1.381 118.850 120.200 0.051 0.000 2.118 40 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 40 E C 2.084 178.725 176.600 0.067 0.000 0.992 40 E CA 1.660 58.101 56.400 0.069 0.000 0.804 40 E CB -0.010 29.721 29.700 0.051 0.000 0.741 40 E HN 0.445 nan 8.360 nan 0.000 0.458 41 V N 1.185 121.121 119.914 0.036 0.000 2.323 41 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 41 V C 2.420 178.554 176.094 0.066 0.000 1.041 41 V CA 1.261 63.583 62.300 0.037 0.000 1.025 41 V CB -0.403 31.417 31.823 -0.004 0.000 0.656 41 V HN 0.368 nan 8.190 nan 0.000 0.451 42 L N -0.770 120.452 121.223 -0.002 0.000 1.990 42 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 42 L C 2.657 179.641 176.870 0.190 0.000 1.072 42 L CA 1.817 56.636 54.840 -0.034 0.000 0.755 42 L CB -0.295 41.566 42.059 -0.329 0.000 0.889 42 L HN 0.293 nan 8.230 nan 0.000 0.432 43 M N -0.865 118.858 119.600 0.206 0.000 2.108 43 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 43 M C 2.105 178.534 176.300 0.214 0.000 1.066 43 M CA 1.625 57.135 55.300 0.350 0.000 1.107 43 M CB -1.322 31.500 32.600 0.371 0.000 1.356 43 M HN 0.223 nan 8.290 nan 0.000 0.406 44 E N -0.374 119.913 120.200 0.144 0.000 2.058 44 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 44 E C 1.854 178.475 176.600 0.035 0.000 0.997 44 E CA 1.856 58.289 56.400 0.054 0.000 0.801 44 E CB -0.519 29.224 29.700 0.071 0.000 0.746 44 E HN 0.511 nan 8.360 nan 0.000 0.450 45 W N 0.250 121.525 121.300 -0.041 0.000 2.354 45 W HA -0.184 4.475 4.660 -0.000 0.000 0.315 45 W C 1.969 178.469 176.519 -0.031 0.000 1.206 45 W CA 1.765 59.087 57.345 -0.038 0.000 1.290 45 W CB -0.781 28.659 29.460 -0.033 0.000 1.152 45 W HN 0.270 nan 8.180 nan 0.000 0.489 46 L N 2.082 123.371 121.223 0.110 0.000 1.971 46 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 46 L C 2.664 179.336 176.870 -0.330 0.000 1.072 46 L CA 2.865 57.668 54.840 -0.061 0.000 0.758 46 L CB -1.563 40.756 42.059 0.434 0.000 0.889 46 L HN 0.167 nan 8.230 nan 0.000 0.433 47 K N -1.188 118.918 120.400 -0.490 0.000 2.059 47 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 47 K C 1.542 177.821 176.600 -0.535 0.000 1.050 47 K CA 2.129 57.844 56.287 -0.953 0.000 0.927 47 K CB -0.370 31.443 32.500 -1.146 0.000 0.714 47 K HN 0.628 nan 8.250 nan 0.000 0.447 48 T N -1.331 112.977 114.554 -0.409 0.000 3.219 48 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 48 T C 0.360 174.849 174.700 -0.351 0.000 1.099 48 T CA -0.358 61.552 62.100 -0.316 0.000 0.988 48 T CB -0.049 68.687 68.868 -0.221 0.000 0.999 48 T HN -0.023 nan 8.240 nan 0.000 0.550 49 R N 3.134 123.357 120.500 -0.460 0.000 2.316 49 R HA 0.425 4.765 4.340 -0.000 0.000 0.314 49 R C -2.705 173.441 176.300 -0.258 0.000 1.069 49 R CA -2.355 53.474 56.100 -0.450 0.000 0.959 49 R CB 0.065 29.985 30.300 -0.634 0.000 0.987 49 R HN 0.252 nan 8.270 nan 0.000 0.446 50 P HA 0.142 nan 4.420 nan 0.000 0.275 50 P C -0.619 176.627 177.300 -0.091 0.000 1.228 50 P CA -0.482 62.548 63.100 -0.115 0.000 0.786 50 P CB 0.443 32.092 31.700 -0.085 0.000 0.927 51 I N 1.390 121.920 120.570 -0.066 0.000 7.519 51 I HA -0.247 3.923 4.170 -0.000 0.000 0.126 51 I C -0.438 175.651 176.117 -0.047 0.000 1.690 51 I CA 1.020 62.293 61.300 -0.044 0.000 2.282 51 I CB -1.234 36.748 38.000 -0.029 0.000 3.386 51 I HN 0.297 nan 8.210 nan 0.000 0.238 52 L N 5.645 126.840 121.223 -0.046 0.000 4.058 52 L HA 0.325 4.665 4.340 -0.000 0.000 0.252 52 L C 0.393 177.244 176.870 -0.030 0.000 1.030 52 L CA 0.386 55.203 54.840 -0.038 0.000 1.351 52 L CB 0.769 42.787 42.059 -0.069 0.000 1.996 52 L HN 0.624 nan 8.230 nan 0.000 0.692 53 S N 4.141 119.833 115.700 -0.014 0.000 2.542 53 S HA 0.164 4.634 4.470 -0.000 0.000 0.287 53 S C -1.724 172.878 174.600 0.004 0.000 1.315 53 S CA 0.284 58.480 58.200 -0.007 0.000 1.037 53 S CB 0.431 63.629 63.200 -0.003 0.000 0.822 53 S HN 0.637 nan 8.310 nan 0.000 0.513 54 P HA -0.070 nan 4.420 nan 0.000 0.217 54 P C 1.834 179.154 177.300 0.034 0.000 1.150 54 P CA 0.319 63.444 63.100 0.042 0.000 0.832 54 P CB -0.024 31.699 31.700 0.038 0.000 0.787 55 L N -0.185 121.041 121.223 0.006 0.000 2.012 55 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 55 L C 1.548 178.408 176.870 -0.018 0.000 1.073 55 L CA 2.522 57.352 54.840 -0.016 0.000 0.748 55 L CB -1.585 40.461 42.059 -0.020 0.000 0.891 55 L HN 0.058 nan 8.230 nan 0.000 0.431 56 T N -0.090 114.462 114.554 -0.003 0.000 2.833 56 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 56 T C 1.888 176.598 174.700 0.017 0.000 1.054 56 T CA 1.458 63.559 62.100 0.002 0.000 1.135 56 T CB -0.062 68.812 68.868 0.010 0.000 0.869 56 T HN 0.375 nan 8.240 nan 0.000 0.466 57 K N 0.545 120.977 120.400 0.053 0.000 2.062 57 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 57 K C 2.725 179.377 176.600 0.088 0.000 1.051 57 K CA 0.942 57.313 56.287 0.140 0.000 0.941 57 K CB -0.431 32.223 32.500 0.257 0.000 0.719 57 K HN 0.356 nan 8.250 nan 0.000 0.440 58 G N 1.698 110.497 108.800 -0.002 0.000 2.446 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 58 G C 1.500 176.319 174.900 -0.136 0.000 1.168 58 G CA 0.765 45.777 45.100 -0.146 0.000 0.771 58 G HN 0.133 nan 8.290 nan 0.000 0.551 59 I N 0.158 120.669 120.570 -0.098 0.000 2.226 59 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 59 I C 2.749 178.825 176.117 -0.069 0.000 1.100 59 I CA 0.627 61.867 61.300 -0.100 0.000 1.374 59 I CB -0.212 37.734 38.000 -0.089 0.000 1.057 59 I HN 0.149 nan 8.210 nan 0.000 0.413 60 L N 0.348 121.509 121.223 -0.103 0.000 2.005 60 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 60 L C 2.699 179.365 176.870 -0.340 0.000 1.072 60 L CA 1.696 56.364 54.840 -0.287 0.000 0.744 60 L CB -1.069 40.881 42.059 -0.182 0.000 0.895 60 L HN 0.283 nan 8.230 nan 0.000 0.433 61 G N -0.683 108.083 108.800 -0.057 0.000 2.450 61 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 61 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 61 G C 1.485 176.381 174.900 -0.006 0.000 1.130 61 G CA 0.587 45.717 45.100 0.049 0.000 0.760 61 G HN 0.318 nan 8.290 nan 0.000 0.557 62 F N 1.045 120.853 119.950 -0.237 0.000 2.186 62 F HA -0.006 4.521 4.527 0.001 0.000 0.299 62 F C 2.540 178.306 175.800 -0.057 0.000 1.090 62 F CA 1.055 58.955 58.000 -0.168 0.000 1.307 62 F CB -0.050 38.827 39.000 -0.205 0.000 1.019 62 F HN 0.006 nan 8.300 nan 0.000 0.489 63 V N -0.251 119.763 119.914 0.167 0.000 2.379 63 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 63 V C 2.197 178.377 176.094 0.143 0.000 1.044 63 V CA 1.648 64.031 62.300 0.138 0.000 1.036 63 V CB -0.835 31.019 31.823 0.051 0.000 0.664 63 V HN 0.231 nan 8.190 nan 0.000 0.453 64 F N 0.792 120.824 119.950 0.135 0.000 2.234 64 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 64 F C 2.551 178.396 175.800 0.075 0.000 1.087 64 F CA 1.439 59.503 58.000 0.107 0.000 1.340 64 F CB -1.698 37.364 39.000 0.102 0.000 1.031 64 F HN 0.108 nan 8.300 nan 0.000 0.500 65 T N 0.543 115.220 114.554 0.205 0.000 2.821 65 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 65 T C 2.074 176.768 174.700 -0.010 0.000 1.046 65 T CA 0.960 63.113 62.100 0.088 0.000 1.139 65 T CB -0.517 68.397 68.868 0.078 0.000 0.871 65 T HN 0.078 nan 8.240 nan 0.000 0.454 66 L N 1.438 122.609 121.223 -0.086 0.000 1.961 66 L HA 0.005 4.345 4.340 -0.000 0.000 0.210 66 L C 1.890 178.777 176.870 0.028 0.000 1.072 66 L CA 1.583 56.333 54.840 -0.150 0.000 0.749 66 L CB -1.077 40.787 42.059 -0.325 0.000 0.889 66 L HN 0.409 nan 8.230 nan 0.000 0.432 67 T N -3.950 110.722 114.554 0.197 0.000 2.900 67 T HA 0.168 4.518 4.350 -0.000 0.000 0.326 67 T C 0.824 175.648 174.700 0.206 0.000 1.145 67 T CA -0.011 62.262 62.100 0.288 0.000 0.963 67 T CB 0.149 69.328 68.868 0.518 0.000 1.512 67 T HN 0.365 nan 8.240 nan 0.000 0.552 68 V N 1.575 121.607 119.914 0.197 0.000 5.620 68 V HA -0.090 4.030 4.120 -0.000 0.000 0.192 68 V C -2.178 173.970 176.094 0.090 0.000 0.714 68 V CA 0.220 62.595 62.300 0.125 0.000 0.544 68 V CB -1.265 30.621 31.823 0.106 0.000 0.189 68 V HN 0.840 nan 8.190 nan 0.000 0.450 69 P HA 0.102 nan 4.420 nan 0.000 0.269 69 P C 0.589 177.908 177.300 0.032 0.000 1.601 69 P CA 1.039 64.164 63.100 0.042 0.000 0.831 69 P CB -0.381 31.337 31.700 0.030 0.000 1.688 70 S N -0.756 114.966 115.700 0.036 0.000 2.849 70 S HA 0.102 4.572 4.470 -0.000 0.000 0.244 70 S C 0.404 175.017 174.600 0.021 0.000 1.297 70 S CA -0.564 57.650 58.200 0.024 0.000 1.241 70 S CB -0.693 62.519 63.200 0.020 0.000 0.958 70 S HN 0.153 nan 8.310 nan 0.000 0.489 71 E N 1.650 121.863 120.200 0.021 0.000 2.179 71 E HA 0.303 4.653 4.350 -0.000 0.000 0.275 71 E C -1.002 175.604 176.600 0.011 0.000 0.945 71 E CA -0.830 55.582 56.400 0.020 0.000 0.792 71 E CB 0.925 30.639 29.700 0.022 0.000 1.125 71 E HN 0.436 nan 8.360 nan 0.000 0.397 72 R N 2.089 122.596 120.500 0.012 0.000 2.346 72 R HA 0.368 4.708 4.340 -0.000 0.000 0.309 72 R C 0.357 176.660 176.300 0.005 0.000 1.119 72 R CA -0.128 55.976 56.100 0.007 0.000 1.112 72 R CB 0.732 31.037 30.300 0.008 0.000 1.132 72 R HN 0.867 nan 8.270 nan 0.000 0.538 73 G N 3.361 112.160 108.800 -0.001 0.000 2.371 73 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.299 73 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.299 73 G C 0.104 175.003 174.900 -0.003 0.000 1.014 73 G CA 0.005 45.102 45.100 -0.005 0.000 1.097 73 G HN 0.447 nan 8.290 nan 0.000 0.512 74 L N -0.874 120.346 121.223 -0.004 0.000 2.439 74 L HA 0.428 4.768 4.340 -0.000 0.000 0.259 74 L C 0.924 177.787 176.870 -0.013 0.000 1.129 74 L CA -0.611 54.231 54.840 0.003 0.000 0.803 74 L CB 0.973 43.042 42.059 0.017 0.000 1.161 74 L HN 0.357 nan 8.230 nan 0.000 0.462 75 Q N 2.452 122.252 119.800 -0.000 0.000 2.372 75 Q HA 0.239 4.579 4.340 -0.000 0.000 0.259 75 Q C -0.608 175.385 176.000 -0.012 0.000 0.993 75 Q CA -0.818 54.978 55.803 -0.013 0.000 0.854 75 Q CB 1.334 30.077 28.738 0.008 0.000 1.231 75 Q HN 0.357 nan 8.270 nan 0.000 0.462 76 R N 2.461 122.910 120.500 -0.084 0.000 2.503 76 R HA -0.085 4.255 4.340 -0.000 0.000 0.271 76 R C -0.778 175.564 176.300 0.070 0.000 0.960 76 R CA 0.334 56.358 56.100 -0.126 0.000 1.104 76 R CB 0.302 30.327 30.300 -0.458 0.000 0.879 76 R HN 0.459 nan 8.270 nan 0.000 0.420 77 R N 3.152 123.781 120.500 0.214 0.000 2.343 77 R HA -0.014 4.326 4.340 -0.000 0.000 0.326 77 R C 1.228 177.586 176.300 0.096 0.000 1.055 77 R CA -0.089 56.097 56.100 0.143 0.000 0.961 77 R CB 0.354 30.660 30.300 0.010 0.000 0.978 77 R HN 0.678 nan 8.270 nan 0.000 0.443 78 R N 3.236 123.815 120.500 0.131 0.000 2.117 78 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 78 R C 1.789 178.153 176.300 0.106 0.000 1.143 78 R CA 1.846 58.016 56.100 0.117 0.000 0.968 78 R CB -0.450 29.922 30.300 0.120 0.000 0.863 78 R HN 0.679 nan 8.270 nan 0.000 0.444 79 F N -1.906 118.079 119.950 0.057 0.000 2.604 79 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 79 F C 1.214 177.010 175.800 -0.007 0.000 1.131 79 F CA 0.397 58.410 58.000 0.022 0.000 1.457 79 F CB -0.239 38.770 39.000 0.015 0.000 1.095 79 F HN -0.158 nan 8.300 nan 0.000 0.574 80 V N 0.481 119.980 119.914 -0.693 0.000 2.575 80 V HA -0.117 4.003 4.120 -0.000 0.000 0.242 80 V C 2.367 178.232 176.094 -0.382 0.000 1.045 80 V CA 1.384 63.240 62.300 -0.740 0.000 1.065 80 V CB -0.572 30.601 31.823 -1.084 0.000 0.717 80 V HN 0.297 nan 8.190 nan 0.000 0.467 81 Q N 0.553 120.277 119.800 -0.128 0.000 2.096 81 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 81 Q C 2.057 178.063 176.000 0.009 0.000 0.982 81 Q CA 2.163 58.004 55.803 0.063 0.000 0.850 81 Q CB -0.305 28.534 28.738 0.169 0.000 0.901 81 Q HN 0.736 nan 8.270 nan 0.000 0.422 82 N N 0.371 119.075 118.700 0.007 0.000 2.084 82 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 82 N C 1.855 177.364 175.510 -0.003 0.000 1.030 82 N CA 0.837 53.896 53.050 0.017 0.000 0.849 82 N CB -0.181 38.331 38.487 0.043 0.000 1.012 82 N HN 0.186 nan 8.380 nan 0.000 0.423 83 A N 1.334 124.143 122.820 -0.018 0.000 1.940 83 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 83 A C 2.153 179.705 177.584 -0.053 0.000 1.176 83 A CA 1.122 53.145 52.037 -0.025 0.000 0.631 83 A CB -0.620 18.369 19.000 -0.019 0.000 0.814 83 A HN 0.177 nan 8.150 nan 0.000 0.446 84 L N -0.706 120.468 121.223 -0.083 0.000 2.095 84 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 84 L C 1.764 178.608 176.870 -0.043 0.000 1.080 84 L CA 0.816 55.606 54.840 -0.083 0.000 0.759 84 L CB -0.599 41.397 42.059 -0.105 0.000 0.914 84 L HN 0.308 nan 8.230 nan 0.000 0.439 85 N N 0.481 119.171 118.700 -0.017 0.000 2.585 85 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 85 N C 1.626 177.127 175.510 -0.014 0.000 1.102 85 N CA 1.123 54.169 53.050 -0.007 0.000 0.920 85 N CB -0.122 38.369 38.487 0.006 0.000 0.963 85 N HN 0.483 nan 8.380 nan 0.000 0.447 86 G N 1.130 109.918 108.800 -0.020 0.000 2.746 86 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.236 86 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.236 86 G C 0.029 174.924 174.900 -0.008 0.000 1.172 86 G CA 0.646 45.736 45.100 -0.017 0.000 0.736 86 G HN 0.571 nan 8.290 nan 0.000 0.519 87 N N -0.669 118.028 118.700 -0.005 0.000 2.844 87 N HA 0.287 5.027 4.740 -0.000 0.000 0.269 87 N C 0.155 175.664 175.510 -0.003 0.000 1.174 87 N CA 0.761 53.810 53.050 -0.001 0.000 0.653 87 N CB -1.107 37.381 38.487 0.003 0.000 0.991 87 N HN 2.366 nan 8.380 nan 0.000 0.559 88 G N 1.572 110.370 108.800 -0.004 0.000 3.039 88 G HA2 0.236 4.196 3.960 -0.000 0.000 0.686 88 G HA3 0.236 4.196 3.960 -0.000 0.000 0.686 88 G C -1.076 173.821 174.900 -0.004 0.000 1.066 88 G CA 0.085 45.182 45.100 -0.004 0.000 0.774 88 G HN 0.877 nan 8.290 nan 0.000 0.591 89 D N 2.579 122.977 120.400 -0.003 0.000 3.385 89 D HA -0.027 4.613 4.640 -0.000 0.000 0.128 89 D C -1.806 174.493 176.300 -0.001 0.000 0.834 89 D CA 0.039 54.038 54.000 -0.002 0.000 1.906 89 D CB -0.168 40.631 40.800 -0.001 0.000 1.914 89 D HN 0.200 nan 8.370 nan 0.000 0.878 90 P HA -0.075 nan 4.420 nan 0.000 0.216 90 P C 1.288 178.591 177.300 0.005 0.000 1.153 90 P CA 1.013 64.113 63.100 0.001 0.000 0.848 90 P CB 0.289 31.989 31.700 0.001 0.000 0.787 91 N N -0.629 118.075 118.700 0.008 0.000 2.039 91 N HA -0.163 4.577 4.740 -0.000 0.000 0.193 91 N C 1.610 177.134 175.510 0.023 0.000 1.044 91 N CA 1.633 54.691 53.050 0.014 0.000 0.847 91 N CB -0.714 37.780 38.487 0.011 0.000 1.030 91 N HN -0.084 nan 8.380 nan 0.000 0.422 92 N N 0.105 118.817 118.700 0.020 0.000 2.061 92 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 92 N C 1.613 177.136 175.510 0.021 0.000 1.030 92 N CA 1.139 54.204 53.050 0.026 0.000 0.856 92 N CB -0.499 37.995 38.487 0.012 0.000 1.023 92 N HN 0.359 nan 8.380 nan 0.000 0.424 93 M N 1.442 121.046 119.600 0.007 0.000 2.149 93 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 93 M C 1.502 177.805 176.300 0.005 0.000 1.064 93 M CA 1.536 56.834 55.300 -0.004 0.000 1.102 93 M CB -0.558 32.035 32.600 -0.010 0.000 1.369 93 M HN 0.064 nan 8.290 nan 0.000 0.408 94 D N -0.651 119.761 120.400 0.019 0.000 2.084 94 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 94 D C 1.771 178.108 176.300 0.061 0.000 0.985 94 D CA 1.410 55.428 54.000 0.030 0.000 0.826 94 D CB 0.075 40.892 40.800 0.029 0.000 0.978 94 D HN 0.151 nan 8.370 nan 0.000 0.456 95 K N 0.530 120.985 120.400 0.093 0.000 2.026 95 K HA 0.045 4.365 4.320 -0.000 0.000 0.208 95 K C 1.997 178.666 176.600 0.115 0.000 1.048 95 K CA 1.294 57.697 56.287 0.194 0.000 0.929 95 K CB -0.935 31.724 32.500 0.265 0.000 0.713 95 K HN 0.215 nan 8.250 nan 0.000 0.439 96 A N 0.501 123.340 122.820 0.031 0.000 1.869 96 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 96 A C 2.416 179.988 177.584 -0.020 0.000 1.203 96 A CA 2.292 54.302 52.037 -0.045 0.000 0.638 96 A CB -1.136 17.843 19.000 -0.035 0.000 0.831 96 A HN 0.066 nan 8.150 nan 0.000 0.450 97 V N 0.110 120.024 119.914 0.001 0.000 2.252 97 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 97 V C 2.530 178.674 176.094 0.083 0.000 1.056 97 V CA 2.686 64.995 62.300 0.016 0.000 1.022 97 V CB -0.760 31.056 31.823 -0.011 0.000 0.641 97 V HN 0.626 nan 8.190 nan 0.000 0.445 98 K N -0.493 119.952 120.400 0.075 0.000 2.063 98 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 98 K C 2.022 178.663 176.600 0.068 0.000 1.048 98 K CA 1.660 58.007 56.287 0.100 0.000 0.928 98 K CB -0.442 32.146 32.500 0.146 0.000 0.713 98 K HN 0.326 nan 8.250 nan 0.000 0.442 99 L N 0.267 121.457 121.223 -0.055 0.000 2.056 99 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 99 L C 2.146 178.955 176.870 -0.101 0.000 1.078 99 L CA 1.595 56.270 54.840 -0.275 0.000 0.749 99 L CB -0.802 40.814 42.059 -0.737 0.000 0.901 99 L HN 0.210 nan 8.230 nan 0.000 0.433 100 Y N 0.503 120.719 120.300 -0.140 0.000 2.151 100 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 100 Y C 2.879 178.748 175.900 -0.052 0.000 1.166 100 Y CA 2.362 60.412 58.100 -0.083 0.000 1.163 100 Y CB -0.233 38.194 38.460 -0.054 0.000 0.974 100 Y HN 0.241 nan 8.280 nan 0.000 0.511 101 R N 0.522 121.099 120.500 0.129 0.000 2.081 101 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 101 R C 2.309 178.578 176.300 -0.052 0.000 1.131 101 R CA 1.674 57.800 56.100 0.043 0.000 0.960 101 R CB -0.099 30.263 30.300 0.103 0.000 0.856 101 R HN 0.270 nan 8.270 nan 0.000 0.436 102 K N 0.233 120.612 120.400 -0.036 0.000 2.057 102 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 102 K C 2.052 178.601 176.600 -0.085 0.000 1.050 102 K CA 1.202 57.465 56.287 -0.039 0.000 0.935 102 K CB -0.111 32.387 32.500 -0.004 0.000 0.715 102 K HN 0.272 nan 8.250 nan 0.000 0.439 103 L N 1.084 122.224 121.223 -0.139 0.000 2.201 103 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 103 L C 2.138 178.900 176.870 -0.181 0.000 1.105 103 L CA 1.068 55.816 54.840 -0.154 0.000 0.775 103 L CB -0.347 41.609 42.059 -0.171 0.000 0.913 103 L HN 0.135 nan 8.230 nan 0.000 0.440 104 K N 0.185 120.429 120.400 -0.260 0.000 2.211 104 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 104 K C 2.169 178.695 176.600 -0.123 0.000 1.047 104 K CA 1.202 57.346 56.287 -0.238 0.000 0.935 104 K CB -0.103 32.236 32.500 -0.268 0.000 0.728 104 K HN 0.373 nan 8.250 nan 0.000 0.452 105 R N 0.762 121.207 120.500 -0.091 0.000 2.093 105 R HA 0.010 4.350 4.340 -0.000 0.000 0.224 105 R C 0.643 176.920 176.300 -0.039 0.000 1.101 105 R CA 0.423 56.492 56.100 -0.051 0.000 0.979 105 R CB 0.034 30.314 30.300 -0.034 0.000 0.877 105 R HN 0.116 nan 8.270 nan 0.000 0.441 106 E N 0.925 121.098 120.200 -0.045 0.000 2.438 106 E HA -0.064 4.286 4.350 -0.000 0.000 0.261 106 E C 1.059 177.651 176.600 -0.013 0.000 1.103 106 E CA 0.715 57.100 56.400 -0.025 0.000 0.959 106 E CB 0.635 30.314 29.700 -0.035 0.000 0.958 106 E HN 0.364 nan 8.360 nan 0.000 0.447 107 I N -3.204 117.373 120.570 0.013 0.000 4.827 107 I HA 0.081 4.251 4.170 -0.000 0.000 0.362 107 I C 0.522 176.678 176.117 0.065 0.000 1.237 107 I CA -0.330 60.988 61.300 0.030 0.000 1.366 107 I CB 0.821 38.837 38.000 0.026 0.000 1.742 107 I HN 0.318 nan 8.210 nan 0.000 0.588 108 T N -2.193 112.406 114.554 0.075 0.000 2.945 108 T HA 0.446 4.796 4.350 -0.000 0.000 0.286 108 T C 0.468 175.253 174.700 0.141 0.000 1.025 108 T CA -0.534 61.644 62.100 0.131 0.000 1.039 108 T CB 2.361 71.317 68.868 0.147 0.000 1.068 108 T HN 0.171 nan 8.240 nan 0.000 0.497 109 F N 1.724 121.688 119.950 0.024 0.000 2.060 109 F HA 0.003 4.530 4.527 -0.000 0.000 0.295 109 F C 2.229 177.963 175.800 -0.111 0.000 1.120 109 F CA 1.809 59.761 58.000 -0.079 0.000 1.205 109 F CB -0.822 38.032 39.000 -0.244 0.000 0.986 109 F HN 0.833 nan 8.300 nan 0.000 0.470 110 H N -0.526 118.514 119.070 -0.049 0.000 2.387 110 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 110 H C 2.508 177.746 175.328 -0.151 0.000 1.090 110 H CA 1.328 57.278 56.048 -0.164 0.000 1.332 110 H CB -1.107 28.685 29.762 0.050 0.000 1.386 110 H HN 0.430 nan 8.280 nan 0.000 0.516 111 G N 0.224 109.054 108.800 0.050 0.000 2.422 111 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 111 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 111 G C 1.874 176.742 174.900 -0.053 0.000 1.146 111 G CA 0.847 45.953 45.100 0.009 0.000 0.769 111 G HN 0.548 nan 8.290 nan 0.000 0.547 112 A N 0.459 123.215 122.820 -0.107 0.000 1.930 112 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 112 A C 2.178 179.647 177.584 -0.192 0.000 1.176 112 A CA 1.892 53.849 52.037 -0.132 0.000 0.632 112 A CB -0.319 18.608 19.000 -0.121 0.000 0.819 112 A HN 0.378 nan 8.150 nan 0.000 0.445 113 K N 0.062 120.266 120.400 -0.326 0.000 2.097 113 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 113 K C 1.808 178.305 176.600 -0.171 0.000 1.050 113 K CA 1.574 57.657 56.287 -0.340 0.000 0.938 113 K CB -0.147 32.010 32.500 -0.571 0.000 0.718 113 K HN 0.631 nan 8.250 nan 0.000 0.442 114 E N 0.870 121.004 120.200 -0.110 0.000 2.047 114 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 114 E C 2.055 178.651 176.600 -0.006 0.000 0.987 114 E CA 1.572 57.948 56.400 -0.039 0.000 0.799 114 E CB -0.291 29.403 29.700 -0.010 0.000 0.752 114 E HN 0.549 nan 8.360 nan 0.000 0.449 115 I N -1.212 119.358 120.570 0.000 0.000 3.001 115 I HA -0.035 4.135 4.170 -0.000 0.000 0.268 115 I C 1.805 177.999 176.117 0.128 0.000 1.267 115 I CA 0.714 62.051 61.300 0.062 0.000 1.472 115 I CB 0.112 38.142 38.000 0.049 0.000 1.089 115 I HN -0.144 nan 8.210 nan 0.000 0.468 116 S N 1.528 117.247 115.700 0.031 0.000 2.421 116 S HA 0.209 4.679 4.470 -0.000 0.000 0.224 116 S C 1.740 176.413 174.600 0.122 0.000 1.035 116 S CA 0.546 58.756 58.200 0.017 0.000 0.953 116 S CB -0.217 62.919 63.200 -0.108 0.000 0.810 116 S HN 0.421 nan 8.310 nan 0.000 0.497 117 L N 1.776 123.027 121.223 0.047 0.000 2.633 117 L HA 0.066 4.406 4.340 -0.000 0.000 0.235 117 L C 1.474 178.380 176.870 0.060 0.000 1.163 117 L CA 0.349 55.210 54.840 0.035 0.000 0.859 117 L CB -0.357 41.695 42.059 -0.011 0.000 0.973 117 L HN 0.204 nan 8.230 nan 0.000 0.451 118 S N -1.642 114.131 115.700 0.120 0.000 2.558 118 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 118 S C -0.075 174.412 174.600 -0.188 0.000 0.975 118 S CA 0.090 58.262 58.200 -0.046 0.000 0.912 118 S CB -0.019 63.112 63.200 -0.115 0.000 0.776 118 S HN 0.209 nan 8.310 nan 0.000 0.526 119 Y N 1.686 121.965 120.300 -0.034 0.000 2.528 119 Y HA 0.501 5.052 4.550 0.000 0.000 0.335 119 Y C 0.787 176.666 175.900 -0.034 0.000 1.093 119 Y CA -1.826 56.256 58.100 -0.031 0.000 1.134 119 Y CB 0.660 39.101 38.460 -0.031 0.000 1.253 119 Y HN -0.039 nan 8.280 nan 0.000 0.478 120 S N 0.276 116.045 115.700 0.115 0.000 2.614 120 S HA 0.426 4.896 4.470 -0.000 0.000 0.265 120 S C 1.282 175.907 174.600 0.042 0.000 1.303 120 S CA -0.286 57.946 58.200 0.053 0.000 1.000 120 S CB 1.141 64.359 63.200 0.029 0.000 0.935 120 S HN 0.913 nan 8.310 nan 0.000 0.551 121 A N 1.946 124.773 122.820 0.013 0.000 1.903 121 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 121 A C 2.257 179.833 177.584 -0.013 0.000 1.191 121 A CA 2.192 54.224 52.037 -0.008 0.000 0.638 121 A CB -1.994 17.000 19.000 -0.011 0.000 0.823 121 A HN 1.203 nan 8.150 nan 0.000 0.451 122 G N -0.799 108.000 108.800 -0.002 0.000 2.446 122 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 122 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 122 G C 1.785 176.683 174.900 -0.003 0.000 1.168 122 G CA 1.743 46.840 45.100 -0.005 0.000 0.771 122 G HN 0.913 nan 8.290 nan 0.000 0.551 123 A N 0.485 123.320 122.820 0.025 0.000 1.902 123 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 123 A C 2.476 180.041 177.584 -0.031 0.000 1.181 123 A CA 1.334 53.391 52.037 0.033 0.000 0.623 123 A CB -0.436 18.650 19.000 0.144 0.000 0.818 123 A HN 0.355 nan 8.150 nan 0.000 0.443 124 L N -0.738 120.462 121.223 -0.038 0.000 1.989 124 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 124 L C 3.140 179.936 176.870 -0.124 0.000 1.071 124 L CA 1.276 56.056 54.840 -0.101 0.000 0.749 124 L CB -0.654 41.354 42.059 -0.085 0.000 0.890 124 L HN 0.448 nan 8.230 nan 0.000 0.431 125 A N -1.130 121.629 122.820 -0.102 0.000 1.908 125 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 125 A C 2.522 180.045 177.584 -0.102 0.000 1.181 125 A CA 2.158 54.123 52.037 -0.119 0.000 0.627 125 A CB -0.704 18.245 19.000 -0.086 0.000 0.818 125 A HN 0.352 nan 8.150 nan 0.000 0.445 126 S N -1.747 113.912 115.700 -0.069 0.000 2.402 126 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 126 S C 1.960 176.529 174.600 -0.052 0.000 1.021 126 S CA 1.220 59.390 58.200 -0.049 0.000 0.974 126 S CB -0.713 62.468 63.200 -0.031 0.000 0.800 126 S HN 0.721 nan 8.310 nan 0.000 0.484 127 C N 1.250 120.507 119.300 -0.072 0.000 2.466 127 C HA 0.079 4.539 4.460 -0.000 0.000 0.278 127 C C 2.587 177.559 174.990 -0.030 0.000 1.288 127 C CA 0.784 59.771 59.018 -0.053 0.000 1.722 127 C CB -1.308 26.367 27.740 -0.108 0.000 2.017 127 C HN 0.624 nan 8.230 nan 0.000 0.488 128 M N 0.676 120.197 119.600 -0.131 0.000 2.106 128 M HA -0.097 4.383 4.480 -0.000 0.000 0.259 128 M C 2.282 178.601 176.300 0.032 0.000 1.068 128 M CA 2.164 57.326 55.300 -0.230 0.000 1.100 128 M CB -1.067 31.206 32.600 -0.545 0.000 1.351 128 M HN 0.644 nan 8.290 nan 0.000 0.404 129 G N 0.400 109.205 108.800 0.009 0.000 2.442 129 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 129 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 129 G C 1.531 176.508 174.900 0.128 0.000 1.141 129 G CA 0.552 45.706 45.100 0.089 0.000 0.763 129 G HN 0.344 nan 8.290 nan 0.000 0.554 130 L N 0.288 121.551 121.223 0.065 0.000 2.046 130 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 130 L C 2.786 179.727 176.870 0.119 0.000 1.077 130 L CA 0.496 55.341 54.840 0.008 0.000 0.747 130 L CB -0.300 41.703 42.059 -0.093 0.000 0.896 130 L HN 0.142 nan 8.230 nan 0.000 0.432 131 I N -1.110 119.617 120.570 0.261 0.000 2.286 131 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 131 I C 2.464 178.751 176.117 0.282 0.000 1.104 131 I CA 1.444 62.943 61.300 0.330 0.000 1.397 131 I CB -1.159 37.077 38.000 0.393 0.000 1.072 131 I HN 0.241 nan 8.210 nan 0.000 0.417 132 Y N 2.551 123.003 120.300 0.253 0.000 2.315 132 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 132 Y C 2.149 178.062 175.900 0.021 0.000 1.154 132 Y CA 1.593 59.757 58.100 0.107 0.000 1.229 132 Y CB -0.829 37.742 38.460 0.184 0.000 0.980 132 Y HN 0.319 nan 8.280 nan 0.000 0.540 133 N N 0.414 119.136 118.700 0.036 0.000 2.520 133 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 133 N C -0.457 174.992 175.510 -0.101 0.000 1.068 133 N CA 0.823 53.834 53.050 -0.065 0.000 0.911 133 N CB -0.044 38.432 38.487 -0.019 0.000 0.961 133 N HN 0.345 nan 8.380 nan 0.000 0.446 134 R N -0.766 119.692 120.500 -0.070 0.000 2.754 134 R HA 0.119 4.459 4.340 -0.000 0.000 0.244 134 R C -0.068 176.219 176.300 -0.021 0.000 1.173 134 R CA -0.313 55.752 56.100 -0.058 0.000 0.840 134 R CB -0.682 29.614 30.300 -0.006 0.000 1.440 134 R HN -0.150 nan 8.270 nan 0.000 0.338 135 M N 0.625 120.168 119.600 -0.095 0.000 2.337 135 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 135 M C 1.821 178.089 176.300 -0.053 0.000 1.067 135 M CA 2.094 57.338 55.300 -0.094 0.000 1.074 135 M CB -0.704 31.786 32.600 -0.184 0.000 1.395 135 M HN 0.837 nan 8.290 nan 0.000 0.431 136 G N -0.310 108.464 108.800 -0.043 0.000 2.679 136 G HA2 0.108 4.068 3.960 -0.000 0.000 0.212 136 G HA3 0.108 4.068 3.960 -0.000 0.000 0.212 136 G C 1.616 176.508 174.900 -0.013 0.000 1.137 136 G CA 0.794 45.877 45.100 -0.029 0.000 0.787 136 G HN 0.548 nan 8.290 nan 0.000 0.534 137 A N -0.309 122.517 122.820 0.011 0.000 2.015 137 A HA 0.391 4.711 4.320 -0.000 0.000 0.219 137 A C 1.293 178.820 177.584 -0.094 0.000 1.163 137 A CA 1.554 53.590 52.037 -0.001 0.000 0.646 137 A CB -0.264 18.808 19.000 0.120 0.000 0.806 137 A HN 0.943 nan 8.150 nan 0.000 0.448 138 V N -4.201 115.672 119.914 -0.068 0.000 3.167 138 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 138 V C 0.013 176.084 176.094 -0.037 0.000 1.207 138 V CA -0.347 61.908 62.300 -0.076 0.000 1.059 138 V CB 1.013 32.784 31.823 -0.087 0.000 1.079 138 V HN 0.417 nan 8.190 nan 0.000 0.446 139 T N -2.133 112.409 114.554 -0.020 0.000 2.788 139 T HA 0.268 4.618 4.350 -0.000 0.000 0.287 139 T C 1.073 175.777 174.700 0.007 0.000 1.007 139 T CA 0.653 62.755 62.100 0.002 0.000 1.005 139 T CB 0.831 69.715 68.868 0.027 0.000 1.012 139 T HN 0.865 nan 8.240 nan 0.000 0.530 140 T N 0.994 115.557 114.554 0.015 0.000 2.746 140 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 140 T C 1.845 176.611 174.700 0.110 0.000 1.039 140 T CA 1.829 63.923 62.100 -0.011 0.000 1.142 140 T CB -0.446 68.454 68.868 0.053 0.000 0.866 140 T HN 0.758 nan 8.240 nan 0.000 0.444 141 E N 0.452 120.784 120.200 0.219 0.000 2.110 141 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 141 E C 2.274 179.066 176.600 0.321 0.000 0.988 141 E CA 0.646 57.251 56.400 0.342 0.000 0.804 141 E CB -0.416 29.419 29.700 0.226 0.000 0.745 141 E HN 0.228 nan 8.360 nan 0.000 0.458 142 V N 0.755 120.763 119.914 0.156 0.000 2.358 142 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 142 V C 2.200 178.343 176.094 0.081 0.000 1.047 142 V CA 1.651 64.001 62.300 0.082 0.000 1.035 142 V CB -0.757 31.074 31.823 0.014 0.000 0.658 142 V HN 0.360 nan 8.190 nan 0.000 0.452 143 A N -0.344 122.516 122.820 0.067 0.000 1.948 143 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 143 A C 2.020 179.674 177.584 0.116 0.000 1.177 143 A CA 2.012 54.098 52.037 0.081 0.000 0.636 143 A CB -0.729 18.277 19.000 0.011 0.000 0.815 143 A HN 0.471 nan 8.150 nan 0.000 0.449 144 F N 0.234 120.327 119.950 0.238 0.000 2.146 144 F HA 0.001 4.528 4.527 0.000 0.000 0.298 144 F C 2.648 178.627 175.800 0.299 0.000 1.096 144 F CA 0.903 59.089 58.000 0.311 0.000 1.275 144 F CB -1.046 38.150 39.000 0.327 0.000 1.008 144 F HN 0.268 nan 8.300 nan 0.000 0.480 145 G N -0.127 108.825 108.800 0.254 0.000 2.442 145 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 145 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 145 G C 1.690 176.467 174.900 -0.204 0.000 1.141 145 G CA 0.973 45.839 45.100 -0.391 0.000 0.763 145 G HN 0.320 nan 8.290 nan 0.000 0.554 146 L N 0.871 122.035 121.223 -0.098 0.000 2.017 146 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 146 L C 2.930 179.713 176.870 -0.146 0.000 1.073 146 L CA 1.415 56.173 54.840 -0.138 0.000 0.745 146 L CB -0.703 41.277 42.059 -0.131 0.000 0.894 146 L HN 0.081 nan 8.230 nan 0.000 0.432 147 V N -0.741 119.128 119.914 -0.074 0.000 2.282 147 V HA -0.422 3.698 4.120 -0.000 0.000 0.249 147 V C 2.671 178.731 176.094 -0.057 0.000 1.057 147 V CA 2.128 64.393 62.300 -0.060 0.000 1.032 147 V CB -0.980 30.930 31.823 0.145 0.000 0.645 147 V HN 0.670 nan 8.190 nan 0.000 0.447 148 C N -0.065 119.203 119.300 -0.053 0.000 2.432 148 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 148 C C 3.097 177.788 174.990 -0.499 0.000 1.249 148 C CA 0.714 59.525 59.018 -0.345 0.000 1.725 148 C CB -1.440 26.040 27.740 -0.433 0.000 2.028 148 C HN 0.653 nan 8.230 nan 0.000 0.477 149 A N 0.549 123.158 122.820 -0.353 0.000 1.883 149 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 149 A C 2.177 179.655 177.584 -0.177 0.000 1.186 149 A CA 2.674 54.556 52.037 -0.259 0.000 0.624 149 A CB -1.259 17.629 19.000 -0.187 0.000 0.822 149 A HN 0.592 nan 8.150 nan 0.000 0.444 150 T N -0.617 113.841 114.554 -0.160 0.000 2.684 150 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 150 T C 1.910 176.556 174.700 -0.089 0.000 1.036 150 T CA 1.696 63.723 62.100 -0.121 0.000 1.148 150 T CB -0.787 67.991 68.868 -0.151 0.000 0.863 150 T HN 0.585 nan 8.240 nan 0.000 0.436 151 C N 1.008 120.253 119.300 -0.091 0.000 2.440 151 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 151 C C 2.771 177.768 174.990 0.012 0.000 1.295 151 C CA 0.306 59.316 59.018 -0.015 0.000 1.738 151 C CB -0.973 26.803 27.740 0.060 0.000 1.987 151 C HN 0.649 nan 8.230 nan 0.000 0.492 152 E N 0.338 120.498 120.200 -0.067 0.000 2.038 152 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 152 E C 2.325 178.934 176.600 0.015 0.000 1.000 152 E CA 1.259 57.662 56.400 0.005 0.000 0.803 152 E CB -0.060 29.581 29.700 -0.098 0.000 0.750 152 E HN 0.541 nan 8.360 nan 0.000 0.448 153 Q N 0.277 120.065 119.800 -0.020 0.000 2.061 153 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 153 Q C 2.411 178.413 176.000 0.004 0.000 0.984 153 Q CA 1.283 57.083 55.803 -0.005 0.000 0.846 153 Q CB -0.349 28.381 28.738 -0.014 0.000 0.902 153 Q HN 0.473 nan 8.270 nan 0.000 0.421 154 I N 0.541 121.110 120.570 -0.001 0.000 2.163 154 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 154 I C 2.346 178.475 176.117 0.021 0.000 1.085 154 I CA 1.154 62.457 61.300 0.006 0.000 1.347 154 I CB -0.463 37.536 38.000 -0.000 0.000 1.044 154 I HN 0.091 nan 8.210 nan 0.000 0.408 155 A N -0.159 122.684 122.820 0.037 0.000 1.933 155 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 155 A C 2.108 179.717 177.584 0.042 0.000 1.175 155 A CA 1.893 53.960 52.037 0.050 0.000 0.628 155 A CB -0.592 18.457 19.000 0.082 0.000 0.814 155 A HN 0.454 nan 8.150 nan 0.000 0.444 156 D N 0.263 120.688 120.400 0.041 0.000 2.348 156 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 156 D C 1.982 178.295 176.300 0.022 0.000 0.970 156 D CA 1.181 55.201 54.000 0.034 0.000 0.889 156 D CB 0.020 40.840 40.800 0.033 0.000 0.912 156 D HN 0.512 nan 8.370 nan 0.000 0.524 157 S N -0.996 114.715 115.700 0.018 0.000 2.493 157 S HA -0.132 4.338 4.470 -0.000 0.000 0.243 157 S C 1.054 175.662 174.600 0.013 0.000 0.991 157 S CA 0.796 59.003 58.200 0.013 0.000 0.957 157 S CB 0.300 63.506 63.200 0.010 0.000 0.756 157 S HN 0.296 nan 8.310 nan 0.000 0.521 158 Q N 0.000 119.810 119.800 0.017 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 158 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481