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 1zbq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGAGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE LAADKVVEEI RRRGGKAVAN YDSVEEGEKV VKTALDAFGR IDVVVNNAGI DATA SEQUENCE LRDRSFARIS DEDWDIIHRV HLRGSFQVTR AAWEHMKKQK YGRIIMTSSA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANSLAIEG RKSNIHCNTI APNAGSRMTQ DATA SEQUENCE TVMPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRQKNH PMTPEAVKAN WKKICDFENA SKPQSIQEST GSIIEVLSKI DATA SEQUENCE DS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.573 174.600 -0.045 0.000 1.055 3 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 4 P HA 0.329 nan 4.420 nan 0.000 0.268 4 P C -0.767 176.505 177.300 -0.047 0.000 1.205 4 P CA -0.381 62.699 63.100 -0.033 0.000 0.771 4 P CB 0.184 31.881 31.700 -0.004 0.000 0.858 5 L N 3.769 124.937 121.223 -0.092 0.000 2.342 5 L HA 0.250 4.592 4.340 0.004 0.000 0.285 5 L C 1.161 178.029 176.870 -0.002 0.000 1.095 5 L CA -0.307 54.394 54.840 -0.231 0.000 0.843 5 L CB -0.120 41.689 42.059 -0.416 0.000 1.201 5 L HN 0.209 nan 8.230 nan 0.000 0.445 6 R N 2.647 123.196 120.500 0.081 0.000 2.758 6 R HA 0.457 4.800 4.340 0.004 0.000 0.265 6 R C -0.409 175.873 176.300 -0.030 0.000 1.016 6 R CA -0.606 55.575 56.100 0.135 0.000 1.040 6 R CB 1.259 31.613 30.300 0.090 0.000 1.152 6 R HN 0.383 nan 8.270 nan 0.000 0.503 7 F N -0.356 119.680 119.950 0.142 0.000 2.815 7 F HA 0.189 4.719 4.527 0.004 0.000 0.323 7 F C 0.011 175.805 175.800 -0.011 0.000 1.151 7 F CA -0.572 57.475 58.000 0.079 0.000 1.191 7 F CB 0.601 39.697 39.000 0.159 0.000 1.069 7 F HN 0.199 nan 8.300 nan 0.000 0.514 8 D N 1.083 121.543 120.400 0.100 0.000 2.531 8 D HA 0.153 4.795 4.640 0.004 0.000 0.239 8 D C 1.403 177.682 176.300 -0.035 0.000 1.144 8 D CA 1.695 55.710 54.000 0.025 0.000 0.869 8 D CB 0.963 41.767 40.800 0.007 0.000 1.160 8 D HN 0.596 nan 8.370 nan 0.000 0.484 9 G N 2.614 111.374 108.800 -0.066 0.000 2.168 9 G HA2 -0.285 3.678 3.960 0.004 0.000 0.263 9 G HA3 -0.285 3.678 3.960 0.004 0.000 0.263 9 G C 0.303 175.122 174.900 -0.135 0.000 0.977 9 G CA -0.103 44.932 45.100 -0.108 0.000 0.659 9 G HN 0.430 nan 8.290 nan 0.000 0.533 10 R N 0.133 120.571 120.500 -0.104 0.000 2.265 10 R HA 0.506 4.848 4.340 0.004 0.000 0.319 10 R C 0.118 176.321 176.300 -0.162 0.000 1.006 10 R CA -0.656 55.385 56.100 -0.099 0.000 0.880 10 R CB 1.496 31.816 30.300 0.033 0.000 1.077 10 R HN 0.144 nan 8.270 nan 0.000 0.454 11 V N 4.251 124.066 119.914 -0.165 0.000 2.408 11 V HA 0.178 4.301 4.120 0.004 0.000 0.267 11 V C 0.289 176.282 176.094 -0.169 0.000 1.047 11 V CA -0.519 61.663 62.300 -0.196 0.000 0.937 11 V CB 1.325 33.097 31.823 -0.085 0.000 0.999 11 V HN 0.346 nan 8.190 nan 0.000 0.472 12 V N 6.767 126.532 119.914 -0.249 0.000 2.384 12 V HA 0.419 4.541 4.120 0.004 0.000 0.287 12 V C -0.287 175.669 176.094 -0.230 0.000 1.020 12 V CA -0.602 61.477 62.300 -0.368 0.000 0.850 12 V CB 1.677 33.031 31.823 -0.781 0.000 0.987 12 V HN 0.693 nan 8.190 nan 0.000 0.436 13 L N 7.389 128.516 121.223 -0.161 0.000 2.282 13 L HA 0.702 5.044 4.340 0.004 0.000 0.288 13 L C -0.485 176.355 176.870 -0.051 0.000 1.033 13 L CA 0.183 54.980 54.840 -0.073 0.000 0.807 13 L CB 1.610 43.650 42.059 -0.032 0.000 1.209 13 L HN 0.423 nan 8.230 nan 0.000 0.423 14 V N 3.886 123.804 119.914 0.007 0.000 2.378 14 V HA 0.463 4.586 4.120 0.004 0.000 0.288 14 V C 0.325 176.459 176.094 0.067 0.000 1.016 14 V CA -0.386 61.966 62.300 0.087 0.000 0.840 14 V CB 1.452 33.379 31.823 0.173 0.000 0.994 14 V HN 0.903 nan 8.190 nan 0.000 0.431 15 T N 0.798 115.395 114.554 0.070 0.000 2.910 15 T HA 0.529 4.882 4.350 0.004 0.000 0.293 15 T C 1.039 175.770 174.700 0.052 0.000 1.015 15 T CA 0.350 62.478 62.100 0.046 0.000 1.094 15 T CB 1.320 70.210 68.868 0.037 0.000 0.968 15 T HN 1.938 nan 8.240 nan 0.000 0.521 16 G N 1.244 110.062 108.800 0.030 0.000 2.323 16 G HA2 -0.042 3.921 3.960 0.004 0.000 0.292 16 G HA3 -0.042 3.921 3.960 0.004 0.000 0.292 16 G C 0.675 175.585 174.900 0.016 0.000 1.040 16 G CA 0.002 45.116 45.100 0.024 0.000 0.942 16 G HN 1.558 nan 8.290 nan 0.000 0.506 17 A N -0.542 122.292 122.820 0.022 0.000 2.278 17 A HA 0.577 4.900 4.320 0.004 0.000 0.212 17 A C 2.301 179.888 177.584 0.005 0.000 1.213 17 A CA 1.533 53.579 52.037 0.015 0.000 0.840 17 A CB -0.061 18.964 19.000 0.042 0.000 0.866 17 A HN 1.443 nan 8.150 nan 0.000 0.489 18 G N -0.874 107.933 108.800 0.012 0.000 2.511 18 G HA2 0.380 4.343 3.960 0.004 0.000 0.217 18 G HA3 0.380 4.343 3.960 0.004 0.000 0.217 18 G C 0.532 175.432 174.900 -0.000 0.000 1.133 18 G CA 1.038 46.148 45.100 0.017 0.000 0.792 18 G HN 1.002 nan 8.290 nan 0.000 0.539 19 A N -2.637 120.172 122.820 -0.019 0.000 2.602 19 A HA 0.763 5.086 4.320 0.004 0.000 0.290 19 A C 0.796 178.336 177.584 -0.074 0.000 1.114 19 A CA 0.281 52.297 52.037 -0.036 0.000 0.683 19 A CB 0.350 19.340 19.000 -0.017 0.000 1.281 19 A HN 1.781 nan 8.150 nan 0.000 0.416 20 G N -0.687 108.061 108.800 -0.086 0.000 2.596 20 G HA2 -0.225 3.738 3.960 0.004 0.000 0.295 20 G HA3 -0.225 3.738 3.960 0.004 0.000 0.295 20 G C 0.988 175.771 174.900 -0.195 0.000 1.240 20 G CA 0.770 45.801 45.100 -0.115 0.000 0.985 20 G HN 1.422 nan 8.290 nan 0.000 0.555 21 L N 1.339 122.412 121.223 -0.249 0.000 2.012 21 L HA 0.059 4.402 4.340 0.004 0.000 0.210 21 L C 3.364 179.680 176.870 -0.922 0.000 1.073 21 L CA 2.154 56.678 54.840 -0.527 0.000 0.748 21 L CB -0.954 40.865 42.059 -0.400 0.000 0.891 21 L HN 0.770 nan 8.230 nan 0.000 0.431 22 G N -0.373 108.113 108.800 -0.524 0.000 2.440 22 G HA2 -0.310 3.653 3.960 0.004 0.000 0.218 22 G HA3 -0.310 3.653 3.960 0.004 0.000 0.218 22 G C 1.716 176.501 174.900 -0.191 0.000 1.154 22 G CA 0.905 45.812 45.100 -0.321 0.000 0.767 22 G HN 0.286 nan 8.290 nan 0.000 0.552 23 R N 0.597 121.002 120.500 -0.158 0.000 2.083 23 R HA -0.006 4.337 4.340 0.004 0.000 0.237 23 R C 2.851 179.099 176.300 -0.086 0.000 1.137 23 R CA 1.680 57.730 56.100 -0.083 0.000 0.951 23 R CB -0.488 29.770 30.300 -0.070 0.000 0.851 23 R HN 0.265 nan 8.270 nan 0.000 0.434 24 A N 0.162 122.883 122.820 -0.166 0.000 1.940 24 A HA -0.183 4.140 4.320 0.004 0.000 0.219 24 A C 1.894 179.469 177.584 -0.016 0.000 1.176 24 A CA 1.357 53.324 52.037 -0.117 0.000 0.631 24 A CB -0.741 18.167 19.000 -0.153 0.000 0.814 24 A HN 0.493 nan 8.150 nan 0.000 0.446 25 Y N -0.202 120.082 120.300 -0.027 0.000 2.163 25 Y HA 0.000 4.553 4.550 0.004 0.000 0.288 25 Y C 2.953 178.884 175.900 0.051 0.000 1.136 25 Y CA 0.122 58.191 58.100 -0.051 0.000 1.147 25 Y CB -1.429 37.077 38.460 0.077 0.000 0.987 25 Y HN 0.304 nan 8.280 nan 0.000 0.509 26 A N 0.419 123.390 122.820 0.252 0.000 1.883 26 A HA -0.158 4.165 4.320 0.004 0.000 0.217 26 A C 2.358 180.025 177.584 0.138 0.000 1.186 26 A CA 1.775 53.941 52.037 0.215 0.000 0.624 26 A CB -1.216 17.855 19.000 0.118 0.000 0.822 26 A HN 0.455 nan 8.150 nan 0.000 0.444 27 L N -0.911 120.353 121.223 0.068 0.000 2.046 27 L HA -0.179 4.164 4.340 0.004 0.000 0.208 27 L C 3.094 179.976 176.870 0.019 0.000 1.077 27 L CA 1.066 55.927 54.840 0.036 0.000 0.747 27 L CB -0.505 41.560 42.059 0.010 0.000 0.896 27 L HN 0.441 nan 8.230 nan 0.000 0.432 28 A N -0.274 122.533 122.820 -0.023 0.000 1.898 28 A HA -0.180 4.142 4.320 0.004 0.000 0.216 28 A C 2.110 179.611 177.584 -0.139 0.000 1.181 28 A CA 1.284 53.261 52.037 -0.100 0.000 0.620 28 A CB -0.845 18.051 19.000 -0.173 0.000 0.819 28 A HN 0.288 nan 8.150 nan 0.000 0.442 29 F N 0.221 120.099 119.950 -0.120 0.000 2.069 29 F HA -0.209 4.321 4.527 0.004 0.000 0.298 29 F C 2.872 178.594 175.800 -0.130 0.000 1.113 29 F CA 1.159 59.004 58.000 -0.257 0.000 1.214 29 F CB -0.247 38.578 39.000 -0.293 0.000 0.978 29 F HN 0.282 nan 8.300 nan 0.000 0.474 30 A N -0.286 122.612 122.820 0.131 0.000 1.933 30 A HA -0.255 4.068 4.320 0.004 0.000 0.218 30 A C 2.019 179.643 177.584 0.066 0.000 1.175 30 A CA 1.786 53.867 52.037 0.074 0.000 0.628 30 A CB -0.899 18.136 19.000 0.059 0.000 0.814 30 A HN 0.511 nan 8.150 nan 0.000 0.444 31 E N -0.297 119.939 120.200 0.059 0.000 2.265 31 E HA -0.151 4.201 4.350 0.004 0.000 0.196 31 E C 1.487 178.135 176.600 0.080 0.000 0.996 31 E CA 0.846 57.278 56.400 0.053 0.000 0.832 31 E CB -0.051 29.670 29.700 0.035 0.000 0.756 31 E HN 0.554 nan 8.360 nan 0.000 0.491 32 R N -1.149 119.426 120.500 0.124 0.000 2.466 32 R HA 0.198 4.541 4.340 0.004 0.000 0.279 32 R C 0.653 177.089 176.300 0.227 0.000 0.976 32 R CA 0.516 56.741 56.100 0.209 0.000 1.081 32 R CB 0.922 31.440 30.300 0.363 0.000 1.215 32 R HN 0.297 nan 8.270 nan 0.000 0.546 33 G N -0.202 108.681 108.800 0.139 0.000 2.176 33 G HA2 -0.283 3.679 3.960 0.004 0.000 0.232 33 G HA3 -0.283 3.679 3.960 0.004 0.000 0.232 33 G C 0.223 175.161 174.900 0.063 0.000 0.986 33 G CA -0.126 45.029 45.100 0.091 0.000 0.643 33 G HN 0.470 nan 8.290 nan 0.000 0.522 34 A N 0.552 123.426 122.820 0.089 0.000 2.425 34 A HA 0.637 4.959 4.320 0.004 0.000 0.249 34 A C 0.791 178.283 177.584 -0.153 0.000 1.084 34 A CA -0.019 52.013 52.037 -0.008 0.000 0.781 34 A CB 0.209 19.193 19.000 -0.027 0.000 1.019 34 A HN 0.933 nan 8.150 nan 0.000 0.490 35 L N 3.391 124.411 121.223 -0.339 0.000 2.342 35 L HA 0.263 4.606 4.340 0.004 0.000 0.285 35 L C -0.553 176.013 176.870 -0.506 0.000 1.095 35 L CA -0.410 54.008 54.840 -0.704 0.000 0.843 35 L CB 0.136 41.338 42.059 -1.428 0.000 1.201 35 L HN 0.369 nan 8.230 nan 0.000 0.445 36 V N 4.566 124.368 119.914 -0.186 0.000 2.427 36 V HA 0.296 4.418 4.120 0.004 0.000 0.286 36 V C 0.287 176.466 176.094 0.141 0.000 1.034 36 V CA -0.639 61.642 62.300 -0.032 0.000 0.893 36 V CB 2.223 34.047 31.823 0.002 0.000 0.982 36 V HN 0.401 nan 8.190 nan 0.000 0.452 37 V N 5.761 125.737 119.914 0.103 0.000 2.364 37 V HA 0.282 4.405 4.120 0.004 0.000 0.272 37 V C 0.052 176.159 176.094 0.022 0.000 1.036 37 V CA -0.495 61.856 62.300 0.085 0.000 0.880 37 V CB 1.566 33.423 31.823 0.057 0.000 0.991 37 V HN 0.616 nan 8.190 nan 0.000 0.460 38 V N 6.025 125.941 119.914 0.004 0.000 2.304 38 V HA 0.246 4.368 4.120 0.004 0.000 0.262 38 V C 0.528 176.596 176.094 -0.043 0.000 1.061 38 V CA -0.409 61.890 62.300 -0.002 0.000 0.872 38 V CB 0.676 32.506 31.823 0.011 0.000 1.077 38 V HN 0.918 nan 8.190 nan 0.000 0.480 39 N N 4.353 123.039 118.700 -0.024 0.000 2.455 39 N HA 0.248 4.991 4.740 0.004 0.000 0.280 39 N C -1.354 174.157 175.510 0.002 0.000 1.055 39 N CA -0.140 52.889 53.050 -0.033 0.000 0.961 39 N CB 1.663 40.138 38.487 -0.020 0.000 1.121 39 N HN 0.684 nan 8.380 nan 0.000 0.476 40 D N 4.219 124.631 120.400 0.019 0.000 2.878 40 D HA 0.065 4.707 4.640 0.004 0.000 0.211 40 D C 0.810 177.163 176.300 0.087 0.000 1.271 40 D CA -0.491 53.539 54.000 0.051 0.000 0.845 40 D CB 1.682 42.515 40.800 0.056 0.000 1.679 40 D HN 0.423 nan 8.370 nan 0.000 0.536 41 L N 2.566 123.829 121.223 0.066 0.000 2.141 41 L HA 0.002 4.345 4.340 0.004 0.000 0.209 41 L C 1.398 178.311 176.870 0.072 0.000 1.094 41 L CA 2.164 57.047 54.840 0.071 0.000 0.763 41 L CB -0.262 41.822 42.059 0.042 0.000 0.908 41 L HN 0.914 nan 8.230 nan 0.000 0.437 42 G N -0.568 108.271 108.800 0.064 0.000 2.147 42 G HA2 -0.227 3.736 3.960 0.004 0.000 0.244 42 G HA3 -0.227 3.736 3.960 0.004 0.000 0.244 42 G C 0.438 175.361 174.900 0.038 0.000 1.005 42 G CA 0.223 45.355 45.100 0.054 0.000 0.713 42 G HN 0.663 nan 8.290 nan 0.000 0.515 43 G N -0.485 108.337 108.800 0.036 0.000 2.568 43 G HA2 0.651 4.613 3.960 0.004 0.000 0.293 43 G HA3 0.651 4.613 3.960 0.004 0.000 0.293 43 G C 0.165 175.090 174.900 0.043 0.000 1.347 43 G CA 0.335 45.452 45.100 0.028 0.000 1.039 43 G HN 0.653 nan 8.290 nan 0.000 0.523 44 D N -2.092 118.326 120.400 0.030 0.000 2.433 44 D HA 0.199 4.841 4.640 0.004 0.000 0.255 44 D C 0.960 177.303 176.300 0.071 0.000 1.226 44 D CA -0.791 53.243 54.000 0.056 0.000 1.015 44 D CB 0.407 41.208 40.800 0.002 0.000 1.091 44 D HN 0.335 nan 8.370 nan 0.000 0.527 45 F N -1.941 118.016 119.950 0.012 0.000 2.811 45 F HA 0.321 4.851 4.527 0.004 0.000 0.301 45 F C 1.103 176.918 175.800 0.024 0.000 1.151 45 F CA -0.138 57.872 58.000 0.016 0.000 1.412 45 F CB -0.108 38.900 39.000 0.013 0.000 1.113 45 F HN 0.097 nan 8.300 nan 0.000 0.579 46 K N 0.779 120.867 120.400 -0.521 0.000 2.397 46 K HA 0.375 4.698 4.320 0.004 0.000 0.202 46 K C 1.129 177.642 176.600 -0.145 0.000 1.022 46 K CA 0.358 56.417 56.287 -0.380 0.000 1.141 46 K CB 0.456 32.669 32.500 -0.477 0.000 0.857 46 K HN 0.393 nan 8.250 nan 0.000 0.514 47 G N 0.978 109.730 108.800 -0.080 0.000 2.137 47 G HA2 -0.213 3.749 3.960 0.004 0.000 0.237 47 G HA3 -0.213 3.749 3.960 0.004 0.000 0.237 47 G C -0.148 174.733 174.900 -0.030 0.000 1.002 47 G CA -0.134 44.947 45.100 -0.032 0.000 0.702 47 G HN 0.119 nan 8.290 nan 0.000 0.515 48 V N 0.071 119.958 119.914 -0.045 0.000 2.459 48 V HA 0.921 5.044 4.120 0.004 0.000 0.295 48 V C 0.973 177.058 176.094 -0.016 0.000 1.029 48 V CA 0.521 62.803 62.300 -0.031 0.000 0.874 48 V CB 0.977 32.773 31.823 -0.045 0.000 0.985 48 V HN 2.089 nan 8.190 nan 0.000 0.438 49 G N 3.619 112.415 108.800 -0.007 0.000 2.655 49 G HA2 0.063 4.026 3.960 0.004 0.000 0.680 49 G HA3 0.063 4.026 3.960 0.004 0.000 0.680 49 G C -0.970 173.934 174.900 0.006 0.000 1.302 49 G CA -0.118 44.981 45.100 -0.001 0.000 0.872 49 G HN 1.016 nan 8.290 nan 0.000 0.540 50 K N -0.590 119.813 120.400 0.006 0.000 2.610 50 K HA 0.630 4.953 4.320 0.004 0.000 0.267 50 K C -0.463 176.135 176.600 -0.004 0.000 0.943 50 K CA -0.040 56.253 56.287 0.009 0.000 0.862 50 K CB 1.393 33.897 32.500 0.006 0.000 1.376 50 K HN 2.380 nan 8.250 nan 0.000 0.412 51 G N 0.695 109.493 108.800 -0.003 0.000 2.616 51 G HA2 0.265 4.227 3.960 0.004 0.000 0.294 51 G HA3 0.265 4.227 3.960 0.004 0.000 0.294 51 G C -0.335 174.537 174.900 -0.046 0.000 1.489 51 G CA -0.546 44.533 45.100 -0.036 0.000 0.836 51 G HN 0.388 nan 8.290 nan 0.000 0.527 52 S N 0.078 115.685 115.700 -0.156 0.000 2.470 52 S HA -0.042 4.431 4.470 0.004 0.000 0.225 52 S C 2.386 176.974 174.600 -0.020 0.000 1.006 52 S CA 0.733 58.773 58.200 -0.267 0.000 0.934 52 S CB -0.128 62.683 63.200 -0.648 0.000 0.778 52 S HN 0.602 nan 8.310 nan 0.000 0.517 53 L N 2.236 123.449 121.223 -0.017 0.000 2.012 53 L HA -0.125 4.218 4.340 0.004 0.000 0.210 53 L C 2.316 179.217 176.870 0.053 0.000 1.073 53 L CA 1.958 56.808 54.840 0.016 0.000 0.748 53 L CB -0.736 41.325 42.059 0.003 0.000 0.891 53 L HN 0.253 nan 8.230 nan 0.000 0.431 54 A N -0.197 122.659 122.820 0.060 0.000 1.865 54 A HA -0.180 4.143 4.320 0.004 0.000 0.217 54 A C 2.465 180.096 177.584 0.079 0.000 1.191 54 A CA 2.229 54.303 52.037 0.062 0.000 0.623 54 A CB -1.350 17.685 19.000 0.059 0.000 0.826 54 A HN 0.639 nan 8.150 nan 0.000 0.444 55 A N -0.350 122.548 122.820 0.129 0.000 1.898 55 A HA -0.135 4.187 4.320 0.004 0.000 0.216 55 A C 1.785 179.442 177.584 0.121 0.000 1.181 55 A CA 1.779 53.888 52.037 0.121 0.000 0.620 55 A CB -0.600 18.481 19.000 0.136 0.000 0.819 55 A HN 0.458 nan 8.150 nan 0.000 0.442 56 D N -0.107 120.399 120.400 0.178 0.000 2.123 56 D HA -0.143 4.500 4.640 0.004 0.000 0.196 56 D C 1.865 178.211 176.300 0.077 0.000 0.992 56 D CA 1.317 55.398 54.000 0.137 0.000 0.833 56 D CB -0.262 40.615 40.800 0.129 0.000 0.954 56 D HN 0.461 nan 8.370 nan 0.000 0.455 57 K N 0.247 120.683 120.400 0.061 0.000 2.032 57 K HA -0.109 4.214 4.320 0.004 0.000 0.209 57 K C 2.119 178.741 176.600 0.036 0.000 1.048 57 K CA 0.785 57.096 56.287 0.040 0.000 0.927 57 K CB -0.042 32.477 32.500 0.031 0.000 0.712 57 K HN 0.003 nan 8.250 nan 0.000 0.441 58 V N 0.517 120.454 119.914 0.039 0.000 2.379 58 V HA -0.181 3.942 4.120 0.004 0.000 0.245 58 V C 2.206 178.322 176.094 0.037 0.000 1.044 58 V CA 1.175 63.494 62.300 0.032 0.000 1.036 58 V CB -0.079 31.760 31.823 0.028 0.000 0.664 58 V HN 0.084 nan 8.190 nan 0.000 0.453 59 V N -0.237 119.703 119.914 0.044 0.000 2.287 59 V HA -0.253 3.869 4.120 0.004 0.000 0.248 59 V C 2.664 178.785 176.094 0.044 0.000 1.053 59 V CA 2.045 64.372 62.300 0.046 0.000 1.027 59 V CB -0.568 31.282 31.823 0.046 0.000 0.646 59 V HN 0.515 nan 8.190 nan 0.000 0.447 60 E N -0.287 119.938 120.200 0.042 0.000 2.106 60 E HA -0.215 4.138 4.350 0.004 0.000 0.192 60 E C 2.223 178.841 176.600 0.030 0.000 0.984 60 E CA 1.236 57.657 56.400 0.035 0.000 0.806 60 E CB -0.133 29.587 29.700 0.033 0.000 0.750 60 E HN 0.667 nan 8.360 nan 0.000 0.458 61 E N 0.778 120.995 120.200 0.027 0.000 2.077 61 E HA -0.122 4.231 4.350 0.004 0.000 0.193 61 E C 2.070 178.685 176.600 0.025 0.000 0.989 61 E CA 0.906 57.319 56.400 0.022 0.000 0.800 61 E CB -0.335 29.375 29.700 0.017 0.000 0.746 61 E HN 0.247 nan 8.360 nan 0.000 0.452 62 I N 0.036 120.625 120.570 0.031 0.000 2.226 62 I HA -0.267 3.906 4.170 0.004 0.000 0.245 62 I C 2.541 178.679 176.117 0.036 0.000 1.100 62 I CA 1.264 62.585 61.300 0.036 0.000 1.374 62 I CB -0.190 37.837 38.000 0.045 0.000 1.057 62 I HN 0.067 nan 8.210 nan 0.000 0.413 63 R N -0.016 120.507 120.500 0.038 0.000 2.092 63 R HA -0.129 4.213 4.340 0.004 0.000 0.231 63 R C 2.418 178.735 176.300 0.029 0.000 1.119 63 R CA 0.951 57.073 56.100 0.037 0.000 0.970 63 R CB -0.320 30.003 30.300 0.039 0.000 0.864 63 R HN 0.283 nan 8.270 nan 0.000 0.440 64 R N 1.027 121.542 120.500 0.026 0.000 2.120 64 R HA -0.086 4.256 4.340 0.004 0.000 0.234 64 R C 1.578 177.890 176.300 0.020 0.000 1.123 64 R CA 1.356 57.468 56.100 0.021 0.000 0.975 64 R CB 0.081 30.392 30.300 0.019 0.000 0.866 64 R HN 0.100 nan 8.270 nan 0.000 0.446 65 R N -1.095 119.418 120.500 0.022 0.000 2.310 65 R HA 0.090 4.433 4.340 0.004 0.000 0.202 65 R C 0.697 177.010 176.300 0.023 0.000 0.933 65 R CA 0.554 56.667 56.100 0.021 0.000 1.054 65 R CB 0.625 30.937 30.300 0.021 0.000 0.985 65 R HN 0.476 nan 8.270 nan 0.000 0.489 66 G N 0.035 108.850 108.800 0.025 0.000 2.132 66 G HA2 -0.225 3.738 3.960 0.004 0.000 0.234 66 G HA3 -0.225 3.738 3.960 0.004 0.000 0.234 66 G C 0.292 175.209 174.900 0.028 0.000 0.989 66 G CA -0.166 44.949 45.100 0.025 0.000 0.676 66 G HN 0.536 nan 8.290 nan 0.000 0.522 67 G N -0.807 108.012 108.800 0.032 0.000 2.557 67 G HA2 0.636 4.599 3.960 0.004 0.000 0.302 67 G HA3 0.636 4.599 3.960 0.004 0.000 0.302 67 G C -0.307 174.616 174.900 0.038 0.000 1.311 67 G CA -0.726 44.393 45.100 0.032 0.000 1.030 67 G HN 0.337 nan 8.290 nan 0.000 0.509 68 K N -0.284 120.135 120.400 0.031 0.000 2.323 68 K HA 0.653 4.976 4.320 0.004 0.000 0.259 68 K C -0.615 176.040 176.600 0.092 0.000 0.947 68 K CA -0.311 56.012 56.287 0.061 0.000 0.819 68 K CB 2.011 34.526 32.500 0.025 0.000 1.109 68 K HN 0.658 nan 8.250 nan 0.000 0.429 69 A N 1.876 124.800 122.820 0.173 0.000 2.604 69 A HA 0.697 5.020 4.320 0.004 0.000 0.295 69 A C -1.796 175.898 177.584 0.183 0.000 1.067 69 A CA -0.679 51.477 52.037 0.198 0.000 0.683 69 A CB 1.856 20.917 19.000 0.100 0.000 1.281 69 A HN 0.429 nan 8.150 nan 0.000 0.407 70 V N 0.147 120.144 119.914 0.138 0.000 3.078 70 V HA 0.871 4.994 4.120 0.004 0.000 0.311 70 V C -0.025 176.028 176.094 -0.068 0.000 1.138 70 V CA 0.016 62.303 62.300 -0.020 0.000 1.007 70 V CB 2.025 33.739 31.823 -0.182 0.000 1.045 70 V HN 2.067 nan 8.190 nan 0.000 0.432 71 A N 3.961 126.687 122.820 -0.158 0.000 2.303 71 A HA 0.726 5.049 4.320 0.004 0.000 0.317 71 A C -0.418 176.854 177.584 -0.521 0.000 1.149 71 A CA -0.618 51.239 52.037 -0.301 0.000 0.822 71 A CB 0.731 19.549 19.000 -0.304 0.000 1.131 71 A HN 0.879 nan 8.150 nan 0.000 0.493 72 N N 1.099 119.493 118.700 -0.510 0.000 2.258 72 N HA 0.368 5.111 4.740 0.004 0.000 0.299 72 N C -1.160 174.068 175.510 -0.470 0.000 1.047 72 N CA -0.314 52.429 53.050 -0.512 0.000 0.814 72 N CB 1.306 39.659 38.487 -0.224 0.000 1.413 72 N HN 0.576 nan 8.380 nan 0.000 0.478 73 Y N 0.035 120.332 120.300 -0.006 0.000 2.481 73 Y HA 0.287 4.840 4.550 0.004 0.000 0.247 73 Y C 0.047 175.945 175.900 -0.002 0.000 1.151 73 Y CA -0.759 57.340 58.100 -0.003 0.000 1.238 73 Y CB 0.522 38.980 38.460 -0.004 0.000 1.179 73 Y HN 0.281 nan 8.280 nan 0.000 0.524 74 D N 0.609 121.058 120.400 0.082 0.000 2.339 74 D HA 0.018 4.661 4.640 0.004 0.000 0.245 74 D C 0.060 176.384 176.300 0.040 0.000 1.115 74 D CA 0.017 54.051 54.000 0.057 0.000 0.917 74 D CB 1.581 42.398 40.800 0.027 0.000 1.192 74 D HN -0.018 nan 8.370 nan 0.000 0.428 75 S N -0.082 115.638 115.700 0.034 0.000 2.564 75 S HA 0.042 4.514 4.470 0.004 0.000 0.278 75 S C 1.677 176.284 174.600 0.013 0.000 1.333 75 S CA -0.815 57.398 58.200 0.022 0.000 1.048 75 S CB 0.765 63.978 63.200 0.022 0.000 0.900 75 S HN 0.319 nan 8.310 nan 0.000 0.505 76 V N 2.924 122.842 119.914 0.006 0.000 2.688 76 V HA -0.138 3.984 4.120 0.004 0.000 0.256 76 V C 1.794 177.893 176.094 0.008 0.000 1.084 76 V CA 2.017 64.319 62.300 0.002 0.000 1.103 76 V CB -1.282 30.539 31.823 -0.002 0.000 0.688 76 V HN 0.917 nan 8.190 nan 0.000 0.480 77 E N 0.825 121.035 120.200 0.016 0.000 2.130 77 E HA -0.172 4.180 4.350 0.004 0.000 0.196 77 E C 1.125 177.737 176.600 0.021 0.000 0.998 77 E CA 1.449 57.866 56.400 0.029 0.000 0.806 77 E CB -0.158 29.562 29.700 0.033 0.000 0.738 77 E HN 0.693 nan 8.360 nan 0.000 0.459 78 E N 0.503 120.711 120.200 0.013 0.000 2.364 78 E HA 0.079 4.432 4.350 0.004 0.000 0.270 78 E C 1.068 177.663 176.600 -0.007 0.000 1.398 78 E CA -0.030 56.373 56.400 0.006 0.000 1.721 78 E CB 0.550 30.257 29.700 0.012 0.000 1.525 78 E HN 0.292 nan 8.360 nan 0.000 0.446 79 G N 1.566 110.353 108.800 -0.022 0.000 2.469 79 G HA2 -0.346 3.617 3.960 0.004 0.000 0.220 79 G HA3 -0.346 3.617 3.960 0.004 0.000 0.220 79 G C 1.508 176.389 174.900 -0.032 0.000 1.136 79 G CA 0.743 45.822 45.100 -0.036 0.000 0.759 79 G HN 0.305 nan 8.290 nan 0.000 0.562 80 E N 0.918 121.099 120.200 -0.032 0.000 2.085 80 E HA -0.102 4.251 4.350 0.004 0.000 0.194 80 E C 2.405 179.000 176.600 -0.008 0.000 0.994 80 E CA 1.420 57.812 56.400 -0.013 0.000 0.801 80 E CB -0.263 29.433 29.700 -0.008 0.000 0.743 80 E HN 0.449 nan 8.360 nan 0.000 0.453 81 K N -0.541 119.854 120.400 -0.010 0.000 2.097 81 K HA -0.072 4.251 4.320 0.004 0.000 0.206 81 K C 2.105 178.690 176.600 -0.025 0.000 1.049 81 K CA 1.221 57.501 56.287 -0.012 0.000 0.933 81 K CB -0.065 32.433 32.500 -0.003 0.000 0.717 81 K HN 0.021 nan 8.250 nan 0.000 0.442 82 V N 0.707 120.606 119.914 -0.024 0.000 2.295 82 V HA -0.219 3.904 4.120 0.004 0.000 0.246 82 V C 2.170 178.242 176.094 -0.038 0.000 1.049 82 V CA 1.509 63.789 62.300 -0.033 0.000 1.024 82 V CB -0.279 31.530 31.823 -0.023 0.000 0.648 82 V HN 0.086 nan 8.190 nan 0.000 0.447 83 V N -0.215 119.684 119.914 -0.026 0.000 2.490 83 V HA -0.267 3.856 4.120 0.004 0.000 0.250 83 V C 2.418 178.479 176.094 -0.055 0.000 1.061 83 V CA 2.116 64.399 62.300 -0.029 0.000 1.064 83 V CB -0.666 31.158 31.823 0.001 0.000 0.670 83 V HN 0.541 nan 8.190 nan 0.000 0.461 84 K N -0.143 120.229 120.400 -0.047 0.000 2.103 84 K HA -0.199 4.124 4.320 0.004 0.000 0.207 84 K C 2.149 178.699 176.600 -0.083 0.000 1.048 84 K CA 1.886 58.138 56.287 -0.059 0.000 0.930 84 K CB -0.241 32.237 32.500 -0.036 0.000 0.716 84 K HN 0.520 nan 8.250 nan 0.000 0.444 85 T N 0.671 115.172 114.554 -0.088 0.000 2.720 85 T HA -0.186 4.166 4.350 0.004 0.000 0.268 85 T C 1.836 176.450 174.700 -0.143 0.000 1.037 85 T CA 1.446 63.471 62.100 -0.125 0.000 1.144 85 T CB -0.318 68.469 68.868 -0.135 0.000 0.864 85 T HN 0.408 nan 8.240 nan 0.000 0.444 86 A N 1.265 124.035 122.820 -0.082 0.000 1.902 86 A HA 0.003 4.325 4.320 0.004 0.000 0.217 86 A C 2.331 179.886 177.584 -0.050 0.000 1.181 86 A CA 1.209 53.237 52.037 -0.014 0.000 0.623 86 A CB -0.821 18.193 19.000 0.023 0.000 0.818 86 A HN 0.487 nan 8.150 nan 0.000 0.443 87 L N -0.707 120.454 121.223 -0.104 0.000 2.046 87 L HA -0.180 4.162 4.340 0.004 0.000 0.208 87 L C 2.120 178.927 176.870 -0.105 0.000 1.077 87 L CA 1.527 56.293 54.840 -0.124 0.000 0.747 87 L CB -0.782 41.177 42.059 -0.166 0.000 0.896 87 L HN 0.283 nan 8.230 nan 0.000 0.432 88 D N 0.262 120.589 120.400 -0.122 0.000 2.097 88 D HA -0.109 4.533 4.640 0.004 0.000 0.197 88 D C 2.227 178.412 176.300 -0.192 0.000 0.984 88 D CA 1.555 55.477 54.000 -0.130 0.000 0.826 88 D CB -0.012 40.716 40.800 -0.121 0.000 0.973 88 D HN 0.269 nan 8.370 nan 0.000 0.460 89 A N -0.654 121.969 122.820 -0.327 0.000 1.897 89 A HA -0.009 4.314 4.320 0.004 0.000 0.215 89 A C 1.663 178.898 177.584 -0.581 0.000 1.181 89 A CA 0.923 52.595 52.037 -0.609 0.000 0.620 89 A CB -0.459 17.896 19.000 -1.074 0.000 0.821 89 A HN 0.268 nan 8.150 nan 0.000 0.443 90 F N -2.383 117.532 119.950 -0.058 0.000 2.784 90 F HA 0.390 4.920 4.527 0.004 0.000 0.323 90 F C 1.696 177.459 175.800 -0.061 0.000 1.085 90 F CA 0.388 58.354 58.000 -0.056 0.000 1.196 90 F CB 0.834 39.798 39.000 -0.060 0.000 1.053 90 F HN 0.369 nan 8.300 nan 0.000 0.578 91 G N 2.014 110.850 108.800 0.059 0.000 2.157 91 G HA2 -0.268 3.695 3.960 0.004 0.000 0.248 91 G HA3 -0.268 3.695 3.960 0.004 0.000 0.248 91 G C 0.131 175.020 174.900 -0.019 0.000 0.979 91 G CA 0.239 45.342 45.100 0.005 0.000 0.650 91 G HN 0.548 nan 8.290 nan 0.000 0.529 92 R N -2.011 118.480 120.500 -0.014 0.000 2.774 92 R HA 0.748 5.091 4.340 0.004 0.000 0.279 92 R C -1.992 174.282 176.300 -0.042 0.000 1.022 92 R CA -1.057 55.012 56.100 -0.052 0.000 0.855 92 R CB 0.715 31.000 30.300 -0.026 0.000 1.279 92 R HN 0.808 nan 8.270 nan 0.000 0.485 93 I N 0.850 121.388 120.570 -0.054 0.000 2.569 93 I HA 0.422 4.595 4.170 0.004 0.000 0.290 93 I C -1.180 174.939 176.117 0.004 0.000 1.088 93 I CA -0.409 60.874 61.300 -0.028 0.000 1.047 93 I CB 2.305 40.282 38.000 -0.038 0.000 1.237 93 I HN 0.793 nan 8.210 nan 0.000 0.421 94 D N 4.645 125.050 120.400 0.008 0.000 2.504 94 D HA 0.283 4.926 4.640 0.004 0.000 0.276 94 D C -0.514 175.831 176.300 0.075 0.000 1.073 94 D CA 0.790 54.844 54.000 0.090 0.000 0.905 94 D CB 0.872 41.715 40.800 0.072 0.000 1.350 94 D HN 0.196 nan 8.370 nan 0.000 0.496 95 V N 1.529 121.430 119.914 -0.021 0.000 2.638 95 V HA 0.486 4.609 4.120 0.004 0.000 0.306 95 V C -0.589 175.440 176.094 -0.107 0.000 1.052 95 V CA -0.827 61.425 62.300 -0.080 0.000 0.885 95 V CB 2.743 34.461 31.823 -0.176 0.000 0.999 95 V HN -0.228 nan 8.190 nan 0.000 0.424 96 V N 5.231 125.113 119.914 -0.054 0.000 2.407 96 V HA 0.449 4.571 4.120 0.004 0.000 0.291 96 V C -0.361 175.735 176.094 0.003 0.000 1.018 96 V CA -0.581 61.705 62.300 -0.022 0.000 0.842 96 V CB 2.004 33.841 31.823 0.023 0.000 0.996 96 V HN 0.607 nan 8.190 nan 0.000 0.426 97 V N 5.188 125.112 119.914 0.016 0.000 2.311 97 V HA 0.353 4.475 4.120 0.004 0.000 0.275 97 V C 0.210 176.365 176.094 0.102 0.000 1.022 97 V CA -0.753 61.591 62.300 0.073 0.000 0.830 97 V CB 1.244 33.148 31.823 0.134 0.000 1.012 97 V HN 0.805 nan 8.190 nan 0.000 0.452 98 N N 4.207 122.962 118.700 0.092 0.000 2.415 98 N HA 0.099 4.842 4.740 0.004 0.000 0.250 98 N C 0.648 176.231 175.510 0.121 0.000 1.127 98 N CA 0.179 53.282 53.050 0.089 0.000 0.945 98 N CB 0.968 39.500 38.487 0.075 0.000 1.196 98 N HN 0.792 nan 8.380 nan 0.000 0.499 99 N N 1.292 120.069 118.700 0.128 0.000 2.325 99 N HA 0.060 4.803 4.740 0.004 0.000 0.220 99 N C -0.044 175.519 175.510 0.088 0.000 1.176 99 N CA -0.267 52.877 53.050 0.156 0.000 0.861 99 N CB 0.361 38.987 38.487 0.230 0.000 1.230 99 N HN 0.394 nan 8.380 nan 0.000 0.479 100 A N 0.143 122.988 122.820 0.042 0.000 2.584 100 A HA 0.494 4.817 4.320 0.004 0.000 0.239 100 A C 0.633 178.154 177.584 -0.104 0.000 1.043 100 A CA 0.899 52.928 52.037 -0.014 0.000 0.756 100 A CB -0.603 18.382 19.000 -0.024 0.000 0.963 100 A HN 0.477 nan 8.150 nan 0.000 0.511 101 G N 0.562 109.291 108.800 -0.119 0.000 2.547 101 G HA2 0.602 4.564 3.960 0.004 0.000 0.291 101 G HA3 0.602 4.564 3.960 0.004 0.000 0.291 101 G C -0.893 173.987 174.900 -0.032 0.000 1.471 101 G CA -0.106 44.806 45.100 -0.313 0.000 0.798 101 G HN 1.545 nan 8.290 nan 0.000 0.504 102 I N -2.316 118.292 120.570 0.063 0.000 3.191 102 I HA 0.825 4.998 4.170 0.004 0.000 0.313 102 I C -1.248 175.097 176.117 0.380 0.000 1.193 102 I CA -1.461 59.969 61.300 0.216 0.000 0.968 102 I CB 2.385 40.438 38.000 0.087 0.000 1.262 102 I HN 0.413 nan 8.210 nan 0.000 0.456 103 L N 2.067 123.436 121.223 0.243 0.000 2.362 103 L HA 0.642 4.985 4.340 0.004 0.000 0.271 103 L C -0.460 176.442 176.870 0.055 0.000 1.002 103 L CA -0.758 54.161 54.840 0.131 0.000 0.818 103 L CB 1.945 44.084 42.059 0.133 0.000 1.298 103 L HN 0.590 nan 8.230 nan 0.000 0.420 104 R N 1.497 122.030 120.500 0.054 0.000 2.674 104 R HA 0.213 4.556 4.340 0.004 0.000 0.270 104 R C -1.254 175.080 176.300 0.057 0.000 1.492 104 R CA -0.744 55.383 56.100 0.045 0.000 1.624 104 R CB 0.436 30.780 30.300 0.073 0.000 1.307 104 R HN 0.538 nan 8.270 nan 0.000 0.683 105 D N 1.732 122.156 120.400 0.040 0.000 2.493 105 D HA 0.087 4.730 4.640 0.004 0.000 0.240 105 D C 0.225 176.572 176.300 0.079 0.000 1.142 105 D CA 0.806 54.841 54.000 0.058 0.000 0.872 105 D CB 1.005 41.838 40.800 0.054 0.000 1.173 105 D HN 0.079 nan 8.370 nan 0.000 0.467 106 R N 0.606 121.168 120.500 0.103 0.000 2.725 106 R HA 0.149 4.491 4.340 0.004 0.000 0.254 106 R C -0.877 175.495 176.300 0.120 0.000 1.076 106 R CA -0.441 55.720 56.100 0.102 0.000 0.940 106 R CB 1.104 31.451 30.300 0.078 0.000 1.260 106 R HN 0.328 nan 8.270 nan 0.000 0.466 107 S N 2.162 117.937 115.700 0.124 0.000 2.566 107 S HA 0.014 4.487 4.470 0.004 0.000 0.280 107 S C 0.971 175.639 174.600 0.114 0.000 1.343 107 S CA -0.081 58.188 58.200 0.114 0.000 1.036 107 S CB 0.234 63.517 63.200 0.139 0.000 0.866 107 S HN 0.459 nan 8.310 nan 0.000 0.526 108 F N 3.847 123.773 119.950 -0.040 0.000 2.069 108 F HA -0.130 4.400 4.527 0.005 0.000 0.298 108 F C 2.272 178.077 175.800 0.009 0.000 1.113 108 F CA 2.057 60.051 58.000 -0.009 0.000 1.214 108 F CB -0.955 38.019 39.000 -0.043 0.000 0.978 108 F HN 0.699 nan 8.300 nan 0.000 0.474 109 A N -0.015 122.785 122.820 -0.033 0.000 2.076 109 A HA -0.180 4.143 4.320 0.004 0.000 0.220 109 A C 2.220 179.732 177.584 -0.121 0.000 1.160 109 A CA 1.621 53.592 52.037 -0.111 0.000 0.653 109 A CB -0.653 18.352 19.000 0.008 0.000 0.801 109 A HN 0.509 nan 8.150 nan 0.000 0.455 110 R N -0.960 119.500 120.500 -0.066 0.000 2.312 110 R HA 0.285 4.627 4.340 0.004 0.000 0.205 110 R C -0.390 175.887 176.300 -0.038 0.000 0.904 110 R CA -0.197 55.884 56.100 -0.033 0.000 1.052 110 R CB 0.049 30.359 30.300 0.017 0.000 1.014 110 R HN 0.455 nan 8.270 nan 0.000 0.503 111 I N 2.671 123.193 120.570 -0.081 0.000 2.505 111 I HA -0.070 4.102 4.170 0.004 0.000 0.287 111 I C 0.987 177.076 176.117 -0.046 0.000 1.104 111 I CA 0.055 61.339 61.300 -0.027 0.000 1.387 111 I CB 0.632 38.633 38.000 0.002 0.000 1.404 111 I HN 0.104 nan 8.210 nan 0.000 0.528 112 S N 3.901 119.605 115.700 0.006 0.000 2.624 112 S HA 0.126 4.599 4.470 0.004 0.000 0.263 112 S C 0.848 175.472 174.600 0.040 0.000 1.287 112 S CA -0.656 57.545 58.200 0.002 0.000 0.990 112 S CB 1.236 64.445 63.200 0.015 0.000 0.950 112 S HN 0.569 nan 8.310 nan 0.000 0.561 113 D N 0.766 121.176 120.400 0.017 0.000 2.117 113 D HA -0.071 4.571 4.640 0.004 0.000 0.197 113 D C 2.048 178.418 176.300 0.118 0.000 0.987 113 D CA 1.479 55.506 54.000 0.044 0.000 0.829 113 D CB -0.687 40.113 40.800 0.001 0.000 0.961 113 D HN 0.675 nan 8.370 nan 0.000 0.460 114 E N 0.896 121.147 120.200 0.084 0.000 2.077 114 E HA -0.159 4.193 4.350 0.004 0.000 0.193 114 E C 1.472 178.141 176.600 0.115 0.000 0.989 114 E CA 1.274 57.727 56.400 0.089 0.000 0.800 114 E CB -0.310 29.422 29.700 0.053 0.000 0.746 114 E HN 0.272 nan 8.360 nan 0.000 0.452 115 D N -0.340 120.130 120.400 0.117 0.000 2.116 115 D HA -0.165 4.478 4.640 0.004 0.000 0.193 115 D C 1.697 178.118 176.300 0.202 0.000 0.998 115 D CA 1.420 55.501 54.000 0.135 0.000 0.836 115 D CB -0.668 40.207 40.800 0.125 0.000 0.951 115 D HN 0.524 nan 8.370 nan 0.000 0.449 116 W N 1.998 123.331 121.300 0.056 0.000 2.380 116 W HA -0.148 4.514 4.660 0.004 0.000 0.317 116 W C 1.428 178.018 176.519 0.118 0.000 1.196 116 W CA 1.209 58.598 57.345 0.073 0.000 1.307 116 W CB -0.184 29.248 29.460 -0.046 0.000 1.157 116 W HN -0.075 nan 8.180 nan 0.000 0.483 117 D N 0.684 121.279 120.400 0.325 0.000 2.117 117 D HA -0.218 4.424 4.640 0.004 0.000 0.197 117 D C 2.147 178.533 176.300 0.144 0.000 0.987 117 D CA 1.726 55.864 54.000 0.231 0.000 0.829 117 D CB -0.670 40.248 40.800 0.197 0.000 0.961 117 D HN 0.239 nan 8.370 nan 0.000 0.460 118 I N 0.735 121.378 120.570 0.121 0.000 2.286 118 I HA -0.231 3.942 4.170 0.004 0.000 0.248 118 I C 2.088 178.263 176.117 0.097 0.000 1.115 118 I CA 0.757 62.112 61.300 0.091 0.000 1.392 118 I CB 0.158 38.200 38.000 0.070 0.000 1.065 118 I HN -0.074 nan 8.210 nan 0.000 0.418 119 I N 0.179 120.818 120.570 0.114 0.000 2.252 119 I HA -0.294 3.879 4.170 0.004 0.000 0.245 119 I C 2.392 178.543 176.117 0.057 0.000 1.102 119 I CA 1.717 63.109 61.300 0.152 0.000 1.385 119 I CB -1.436 36.621 38.000 0.095 0.000 1.064 119 I HN 0.318 nan 8.210 nan 0.000 0.414 120 H N 0.476 119.462 119.070 -0.140 0.000 2.428 120 H HA 0.015 4.573 4.556 0.004 0.000 0.296 120 H C 2.341 177.664 175.328 -0.008 0.000 1.062 120 H CA 1.041 57.005 56.048 -0.140 0.000 1.350 120 H CB -0.034 29.560 29.762 -0.280 0.000 1.403 120 H HN 0.189 nan 8.280 nan 0.000 0.533 121 R N -0.256 120.316 120.500 0.119 0.000 2.096 121 R HA -0.079 4.264 4.340 0.004 0.000 0.235 121 R C 2.019 178.353 176.300 0.057 0.000 1.127 121 R CA 1.411 57.567 56.100 0.094 0.000 0.968 121 R CB -0.260 30.091 30.300 0.085 0.000 0.861 121 R HN 0.166 nan 8.270 nan 0.000 0.440 122 V N -0.000 119.928 119.914 0.024 0.000 2.300 122 V HA -0.159 3.964 4.120 0.004 0.000 0.241 122 V C 2.188 178.232 176.094 -0.083 0.000 1.034 122 V CA 1.440 63.708 62.300 -0.053 0.000 1.021 122 V CB -0.556 31.193 31.823 -0.123 0.000 0.662 122 V HN 0.330 nan 8.190 nan 0.000 0.458 123 H N -0.925 118.116 119.070 -0.048 0.000 2.284 123 H HA -0.052 4.507 4.556 0.004 0.000 0.304 123 H C 2.086 177.372 175.328 -0.071 0.000 1.069 123 H CA 2.003 58.001 56.048 -0.082 0.000 1.327 123 H CB 0.033 29.680 29.762 -0.190 0.000 1.387 123 H HN 0.226 nan 8.280 nan 0.000 0.498 124 L N 0.699 121.946 121.223 0.040 0.000 2.185 124 L HA 0.059 4.401 4.340 0.004 0.000 0.198 124 L C 2.580 179.507 176.870 0.095 0.000 1.079 124 L CA 1.296 56.147 54.840 0.018 0.000 0.780 124 L CB -0.654 41.368 42.059 -0.062 0.000 0.955 124 L HN -0.048 nan 8.230 nan 0.000 0.462 125 R N -0.725 119.843 120.500 0.113 0.000 2.120 125 R HA -0.098 4.245 4.340 0.004 0.000 0.234 125 R C 2.016 178.435 176.300 0.199 0.000 1.123 125 R CA 1.220 57.439 56.100 0.198 0.000 0.975 125 R CB -0.495 29.906 30.300 0.168 0.000 0.866 125 R HN 0.550 nan 8.270 nan 0.000 0.446 126 G N -0.469 108.395 108.800 0.107 0.000 2.414 126 G HA2 -0.231 3.732 3.960 0.004 0.000 0.215 126 G HA3 -0.231 3.732 3.960 0.004 0.000 0.215 126 G C 1.397 176.331 174.900 0.057 0.000 1.188 126 G CA 0.822 45.958 45.100 0.060 0.000 0.783 126 G HN 0.328 nan 8.290 nan 0.000 0.537 127 S N 0.654 116.397 115.700 0.072 0.000 2.374 127 S HA -0.171 4.302 4.470 0.004 0.000 0.227 127 S C 1.905 176.563 174.600 0.096 0.000 1.037 127 S CA 1.440 59.684 58.200 0.074 0.000 1.024 127 S CB -0.434 62.812 63.200 0.078 0.000 0.861 127 S HN 0.434 nan 8.310 nan 0.000 0.456 128 F N 2.714 122.664 119.950 -0.001 0.000 2.069 128 F HA -0.177 4.352 4.527 0.005 0.000 0.298 128 F C 2.449 178.247 175.800 -0.003 0.000 1.113 128 F CA 1.648 59.639 58.000 -0.015 0.000 1.214 128 F CB -0.681 38.308 39.000 -0.019 0.000 0.978 128 F HN 0.090 nan 8.300 nan 0.000 0.474 129 Q N 0.322 119.930 119.800 -0.320 0.000 2.084 129 Q HA -0.149 4.194 4.340 0.004 0.000 0.202 129 Q C 2.557 178.410 176.000 -0.246 0.000 0.978 129 Q CA 1.926 57.485 55.803 -0.406 0.000 0.844 129 Q CB -0.970 27.686 28.738 -0.138 0.000 0.898 129 Q HN 0.441 nan 8.270 nan 0.000 0.426 130 V N 0.728 120.574 119.914 -0.113 0.000 2.295 130 V HA -0.228 3.894 4.120 0.004 0.000 0.246 130 V C 2.291 178.366 176.094 -0.032 0.000 1.049 130 V CA 2.195 64.465 62.300 -0.049 0.000 1.024 130 V CB -0.861 30.958 31.823 -0.008 0.000 0.648 130 V HN 0.389 nan 8.190 nan 0.000 0.447 131 T N -0.650 113.885 114.554 -0.031 0.000 2.857 131 T HA -0.165 4.187 4.350 0.004 0.000 0.266 131 T C 2.039 176.768 174.700 0.047 0.000 1.048 131 T CA 1.359 63.488 62.100 0.048 0.000 1.139 131 T CB -0.230 68.683 68.868 0.075 0.000 0.874 131 T HN 0.343 nan 8.240 nan 0.000 0.455 132 R N 0.988 121.393 120.500 -0.159 0.000 2.081 132 R HA -0.052 4.290 4.340 0.004 0.000 0.235 132 R C 2.586 178.867 176.300 -0.031 0.000 1.131 132 R CA 1.427 57.415 56.100 -0.187 0.000 0.960 132 R CB -0.434 29.527 30.300 -0.565 0.000 0.856 132 R HN 0.376 nan 8.270 nan 0.000 0.436 133 A N 0.480 123.269 122.820 -0.051 0.000 1.933 133 A HA -0.091 4.232 4.320 0.004 0.000 0.218 133 A C 2.232 179.918 177.584 0.170 0.000 1.175 133 A CA 1.669 53.730 52.037 0.040 0.000 0.628 133 A CB -0.528 18.480 19.000 0.014 0.000 0.814 133 A HN 0.524 nan 8.150 nan 0.000 0.444 134 A N -1.818 121.107 122.820 0.174 0.000 2.067 134 A HA -0.035 4.288 4.320 0.004 0.000 0.217 134 A C 1.959 179.689 177.584 0.242 0.000 1.156 134 A CA 0.788 52.964 52.037 0.231 0.000 0.683 134 A CB -0.707 18.379 19.000 0.143 0.000 0.808 134 A HN 0.816 nan 8.150 nan 0.000 0.455 135 W N 1.251 122.557 121.300 0.009 0.000 2.333 135 W HA -0.189 4.473 4.660 0.004 0.000 0.316 135 W C 1.927 178.421 176.519 -0.042 0.000 1.215 135 W CA 2.101 59.436 57.345 -0.016 0.000 1.278 135 W CB -0.237 29.208 29.460 -0.025 0.000 1.154 135 W HN 0.396 nan 8.180 nan 0.000 0.486 136 E N -0.381 119.835 120.200 0.026 0.000 2.150 136 E HA -0.221 4.131 4.350 0.004 0.000 0.193 136 E C 1.486 177.948 176.600 -0.230 0.000 0.985 136 E CA 1.845 58.161 56.400 -0.142 0.000 0.814 136 E CB -0.814 28.794 29.700 -0.154 0.000 0.752 136 E HN 0.597 nan 8.360 nan 0.000 0.466 137 H N -0.242 118.807 119.070 -0.035 0.000 2.321 137 H HA -0.010 4.549 4.556 0.004 0.000 0.300 137 H C 2.327 177.598 175.328 -0.095 0.000 1.087 137 H CA 1.948 57.967 56.048 -0.048 0.000 1.319 137 H CB -0.219 29.530 29.762 -0.022 0.000 1.379 137 H HN 0.208 nan 8.280 nan 0.000 0.501 138 M N 0.479 120.049 119.600 -0.050 0.000 2.117 138 M HA -0.170 4.313 4.480 0.004 0.000 0.262 138 M C 2.041 178.189 176.300 -0.253 0.000 1.065 138 M CA 1.520 56.717 55.300 -0.172 0.000 1.114 138 M CB -0.105 32.313 32.600 -0.304 0.000 1.361 138 M HN 0.184 nan 8.290 nan 0.000 0.408 139 K N 0.666 120.851 120.400 -0.358 0.000 2.057 139 K HA -0.146 4.177 4.320 0.004 0.000 0.207 139 K C 2.482 178.990 176.600 -0.154 0.000 1.049 139 K CA 1.815 57.921 56.287 -0.302 0.000 0.931 139 K CB -0.345 31.963 32.500 -0.321 0.000 0.714 139 K HN 0.363 nan 8.250 nan 0.000 0.440 140 K N 1.481 121.814 120.400 -0.111 0.000 2.057 140 K HA -0.154 4.168 4.320 0.004 0.000 0.206 140 K C 1.922 178.497 176.600 -0.041 0.000 1.050 140 K CA 1.400 57.652 56.287 -0.059 0.000 0.935 140 K CB -0.694 31.784 32.500 -0.038 0.000 0.715 140 K HN 0.270 nan 8.250 nan 0.000 0.439 141 Q N -0.490 119.291 119.800 -0.033 0.000 2.224 141 Q HA -0.003 4.339 4.340 0.004 0.000 0.203 141 Q C -0.167 175.822 176.000 -0.018 0.000 0.970 141 Q CA 0.806 56.599 55.803 -0.017 0.000 0.865 141 Q CB 0.065 28.807 28.738 0.007 0.000 0.922 141 Q HN 0.571 nan 8.270 nan 0.000 0.445 142 K N -0.683 119.686 120.400 -0.051 0.000 3.150 142 K HA -0.242 4.081 4.320 0.004 0.000 0.267 142 K C -1.396 175.201 176.600 -0.006 0.000 1.028 142 K CA 0.405 56.656 56.287 -0.060 0.000 0.753 142 K CB -1.411 31.064 32.500 -0.042 0.000 1.288 142 K HN 0.304 nan 8.250 nan 0.000 0.473 143 Y N -1.038 119.152 120.300 -0.183 0.000 2.424 143 Y HA 0.499 5.052 4.550 0.005 0.000 0.323 143 Y C -0.376 175.398 175.900 -0.211 0.000 1.174 143 Y CA -0.027 57.954 58.100 -0.198 0.000 1.060 143 Y CB 2.133 40.496 38.460 -0.161 0.000 1.314 143 Y HN 0.121 nan 8.280 nan 0.000 0.439 144 G N 5.032 113.390 108.800 -0.737 0.000 2.702 144 G HA2 0.633 4.596 3.960 0.004 0.000 0.296 144 G HA3 0.633 4.596 3.960 0.004 0.000 0.296 144 G C -2.315 172.237 174.900 -0.579 0.000 1.463 144 G CA -1.125 43.678 45.100 -0.496 0.000 0.890 144 G HN 0.398 nan 8.290 nan 0.000 0.534 145 R N 0.910 121.220 120.500 -0.317 0.000 2.514 145 R HA 0.545 4.887 4.340 0.004 0.000 0.296 145 R C -1.144 175.123 176.300 -0.055 0.000 1.012 145 R CA -0.637 55.352 56.100 -0.185 0.000 0.897 145 R CB 1.796 32.017 30.300 -0.132 0.000 1.184 145 R HN 0.533 nan 8.270 nan 0.000 0.440 146 I N 3.571 124.143 120.570 0.003 0.000 2.608 146 I HA 0.485 4.657 4.170 0.004 0.000 0.295 146 I C -0.166 175.984 176.117 0.054 0.000 1.049 146 I CA -0.862 60.467 61.300 0.048 0.000 1.063 146 I CB 2.204 40.269 38.000 0.109 0.000 1.248 146 I HN 0.253 nan 8.210 nan 0.000 0.424 147 I N 5.811 126.411 120.570 0.050 0.000 2.465 147 I HA 0.444 4.616 4.170 0.004 0.000 0.291 147 I C -0.483 175.674 176.117 0.066 0.000 1.014 147 I CA -0.614 60.715 61.300 0.049 0.000 1.093 147 I CB 1.963 39.971 38.000 0.013 0.000 1.267 147 I HN 0.408 nan 8.210 nan 0.000 0.431 148 M N 4.676 124.318 119.600 0.069 0.000 2.404 148 M HA 0.367 4.850 4.480 0.004 0.000 0.338 148 M C -0.130 176.214 176.300 0.073 0.000 1.150 148 M CA -0.552 54.789 55.300 0.068 0.000 1.016 148 M CB 1.383 34.015 32.600 0.053 0.000 1.672 148 M HN 0.371 nan 8.290 nan 0.000 0.448 149 T N 1.319 115.923 114.554 0.083 0.000 2.801 149 T HA 0.372 4.724 4.350 0.004 0.000 0.306 149 T C 0.442 175.167 174.700 0.042 0.000 1.020 149 T CA -0.259 61.898 62.100 0.095 0.000 0.948 149 T CB 1.088 70.044 68.868 0.146 0.000 0.962 149 T HN 0.680 nan 8.240 nan 0.000 0.465 150 S N 2.497 118.207 115.700 0.017 0.000 2.521 150 S HA 0.854 5.327 4.470 0.004 0.000 0.278 150 S C -0.014 174.568 174.600 -0.030 0.000 1.140 150 S CA -0.425 57.745 58.200 -0.051 0.000 1.028 150 S CB 0.612 63.777 63.200 -0.058 0.000 1.203 150 S HN 0.909 nan 8.310 nan 0.000 0.491 151 S N -1.055 114.618 115.700 -0.046 0.000 2.567 151 S HA 0.664 5.137 4.470 0.004 0.000 0.270 151 S C 0.426 175.048 174.600 0.037 0.000 1.152 151 S CA -0.171 58.053 58.200 0.041 0.000 0.835 151 S CB 0.780 64.036 63.200 0.094 0.000 1.115 151 S HN 1.036 nan 8.310 nan 0.000 0.459 152 A N 1.973 124.867 122.820 0.123 0.000 1.940 152 A HA -0.034 4.288 4.320 0.004 0.000 0.219 152 A C 2.381 180.085 177.584 0.200 0.000 1.176 152 A CA 2.441 54.595 52.037 0.195 0.000 0.631 152 A CB -1.565 17.631 19.000 0.326 0.000 0.814 152 A HN 1.763 nan 8.150 nan 0.000 0.446 153 S N -0.419 115.397 115.700 0.194 0.000 2.399 153 S HA 0.006 4.479 4.470 0.004 0.000 0.231 153 S C 1.981 176.644 174.600 0.105 0.000 1.022 153 S CA 1.504 59.820 58.200 0.194 0.000 0.983 153 S CB -0.978 62.380 63.200 0.264 0.000 0.803 153 S HN 0.657 nan 8.310 nan 0.000 0.480 154 G N 1.687 110.494 108.800 0.012 0.000 2.394 154 G HA2 0.022 3.985 3.960 0.004 0.000 0.214 154 G HA3 0.022 3.985 3.960 0.004 0.000 0.214 154 G C 1.426 176.272 174.900 -0.091 0.000 1.176 154 G CA 0.820 45.885 45.100 -0.059 0.000 0.786 154 G HN 0.574 nan 8.290 nan 0.000 0.533 155 I N -1.052 119.397 120.570 -0.200 0.000 2.315 155 I HA -0.103 4.070 4.170 0.004 0.000 0.248 155 I C 2.108 177.943 176.117 -0.470 0.000 1.117 155 I CA 1.094 62.132 61.300 -0.437 0.000 1.404 155 I CB -0.084 37.459 38.000 -0.762 0.000 1.071 155 I HN 0.211 nan 8.210 nan 0.000 0.419 156 Y N 0.131 120.445 120.300 0.024 0.000 2.444 156 Y HA 0.437 4.989 4.550 0.004 0.000 0.252 156 Y C 1.257 177.188 175.900 0.051 0.000 1.091 156 Y CA 0.118 58.238 58.100 0.033 0.000 1.276 156 Y CB 0.445 38.921 38.460 0.028 0.000 1.170 156 Y HN 0.130 nan 8.280 nan 0.000 0.517 157 G N 1.725 110.631 108.800 0.178 0.000 2.705 157 G HA2 -0.135 3.828 3.960 0.004 0.000 0.686 157 G HA3 -0.135 3.828 3.960 0.004 0.000 0.686 157 G C -1.349 173.652 174.900 0.170 0.000 1.285 157 G CA -0.503 44.684 45.100 0.145 0.000 0.800 157 G HN 0.328 nan 8.290 nan 0.000 0.611 158 N N -0.890 117.902 118.700 0.152 0.000 2.452 158 N HA 0.527 5.269 4.740 0.004 0.000 0.277 158 N C -0.659 174.961 175.510 0.183 0.000 1.078 158 N CA -0.671 52.485 53.050 0.176 0.000 0.947 158 N CB 1.106 39.699 38.487 0.176 0.000 1.655 158 N HN 0.711 nan 8.380 nan 0.000 0.490 159 F N 3.168 123.165 119.950 0.079 0.000 2.612 159 F HA 0.251 4.780 4.527 0.004 0.000 0.389 159 F C 1.739 177.592 175.800 0.087 0.000 1.055 159 F CA 2.199 60.245 58.000 0.077 0.000 1.232 159 F CB 0.297 39.333 39.000 0.060 0.000 1.044 159 F HN 0.793 nan 8.300 nan 0.000 0.560 160 G N 4.093 112.938 108.800 0.074 0.000 2.143 160 G HA2 -0.318 3.645 3.960 0.004 0.000 0.249 160 G HA3 -0.318 3.645 3.960 0.004 0.000 0.249 160 G C 0.355 175.339 174.900 0.141 0.000 0.981 160 G CA 0.364 45.562 45.100 0.163 0.000 0.665 160 G HN 0.661 nan 8.290 nan 0.000 0.528 161 Q N -0.998 118.884 119.800 0.138 0.000 2.106 161 Q HA 0.592 4.934 4.340 0.004 0.000 0.273 161 Q C 1.983 178.106 176.000 0.204 0.000 0.853 161 Q CA 0.350 56.250 55.803 0.163 0.000 1.118 161 Q CB 0.767 29.599 28.738 0.157 0.000 1.240 161 Q HN 0.577 nan 8.270 nan 0.000 0.445 162 A N 1.110 124.063 122.820 0.222 0.000 1.902 162 A HA -0.246 4.077 4.320 0.004 0.000 0.217 162 A C 1.858 179.639 177.584 0.327 0.000 1.181 162 A CA 1.996 54.197 52.037 0.274 0.000 0.623 162 A CB -0.332 18.900 19.000 0.386 0.000 0.818 162 A HN 0.384 nan 8.150 nan 0.000 0.443 163 N N -1.171 117.730 118.700 0.336 0.000 2.058 163 N HA -0.215 4.528 4.740 0.004 0.000 0.191 163 N C 1.628 177.127 175.510 -0.018 0.000 1.037 163 N CA 2.151 55.298 53.050 0.162 0.000 0.848 163 N CB -0.608 38.008 38.487 0.215 0.000 1.021 163 N HN 0.539 nan 8.380 nan 0.000 0.422 164 Y N 1.101 121.342 120.300 -0.098 0.000 2.200 164 Y HA -0.129 4.424 4.550 0.004 0.000 0.290 164 Y C 2.761 178.533 175.900 -0.214 0.000 1.137 164 Y CA 2.297 60.264 58.100 -0.221 0.000 1.163 164 Y CB -0.720 37.667 38.460 -0.123 0.000 0.988 164 Y HN 0.256 nan 8.280 nan 0.000 0.518 165 S N 0.288 116.011 115.700 0.037 0.000 2.382 165 S HA -0.188 4.285 4.470 0.004 0.000 0.228 165 S C 2.242 176.789 174.600 -0.088 0.000 1.027 165 S CA 0.915 59.095 58.200 -0.033 0.000 0.991 165 S CB -1.106 62.145 63.200 0.085 0.000 0.823 165 S HN 0.524 nan 8.310 nan 0.000 0.469 166 A N 2.572 125.378 122.820 -0.023 0.000 1.865 166 A HA 0.168 4.491 4.320 0.004 0.000 0.217 166 A C 2.633 180.125 177.584 -0.154 0.000 1.191 166 A CA 2.206 54.259 52.037 0.026 0.000 0.623 166 A CB -1.686 17.454 19.000 0.234 0.000 0.826 166 A HN 0.973 nan 8.150 nan 0.000 0.444 167 A N -0.846 121.672 122.820 -0.503 0.000 1.908 167 A HA -0.160 4.162 4.320 0.004 0.000 0.218 167 A C 2.085 179.401 177.584 -0.447 0.000 1.181 167 A CA 1.997 53.606 52.037 -0.713 0.000 0.627 167 A CB -0.359 18.011 19.000 -1.050 0.000 0.818 167 A HN 0.344 nan 8.150 nan 0.000 0.445 168 K N -0.837 119.261 120.400 -0.503 0.000 2.097 168 K HA -0.001 4.322 4.320 0.004 0.000 0.205 168 K C 1.756 178.228 176.600 -0.213 0.000 1.050 168 K CA 0.905 56.948 56.287 -0.407 0.000 0.938 168 K CB -0.701 31.480 32.500 -0.531 0.000 0.718 168 K HN 0.423 nan 8.250 nan 0.000 0.442 169 L N 0.407 121.535 121.223 -0.158 0.000 2.240 169 L HA 0.059 4.402 4.340 0.004 0.000 0.211 169 L C 2.006 178.849 176.870 -0.044 0.000 1.106 169 L CA 1.285 56.079 54.840 -0.077 0.000 0.793 169 L CB -0.764 41.275 42.059 -0.034 0.000 0.927 169 L HN 0.211 nan 8.230 nan 0.000 0.446 170 G N -0.436 108.328 108.800 -0.059 0.000 2.440 170 G HA2 -0.271 3.692 3.960 0.004 0.000 0.218 170 G HA3 -0.271 3.692 3.960 0.004 0.000 0.218 170 G C 1.614 176.493 174.900 -0.036 0.000 1.154 170 G CA 1.091 46.172 45.100 -0.032 0.000 0.767 170 G HN 0.387 nan 8.290 nan 0.000 0.552 171 L N -0.336 120.850 121.223 -0.062 0.000 2.042 171 L HA -0.096 4.246 4.340 0.004 0.000 0.210 171 L C 2.704 179.566 176.870 -0.012 0.000 1.076 171 L CA 0.783 55.604 54.840 -0.031 0.000 0.749 171 L CB -0.401 41.636 42.059 -0.037 0.000 0.893 171 L HN 0.271 nan 8.230 nan 0.000 0.432 172 L N 0.067 121.277 121.223 -0.021 0.000 2.046 172 L HA -0.065 4.277 4.340 0.004 0.000 0.208 172 L C 2.353 179.233 176.870 0.016 0.000 1.077 172 L CA 2.126 56.962 54.840 -0.006 0.000 0.747 172 L CB -1.154 40.891 42.059 -0.022 0.000 0.896 172 L HN 0.129 nan 8.230 nan 0.000 0.432 173 G N -0.221 108.590 108.800 0.019 0.000 2.440 173 G HA2 -0.313 3.649 3.960 0.004 0.000 0.218 173 G HA3 -0.313 3.649 3.960 0.004 0.000 0.218 173 G C 1.591 176.496 174.900 0.008 0.000 1.154 173 G CA 1.077 46.191 45.100 0.024 0.000 0.767 173 G HN 0.443 nan 8.290 nan 0.000 0.552 174 L N 1.347 122.570 121.223 -0.001 0.000 2.017 174 L HA 0.153 4.496 4.340 0.004 0.000 0.208 174 L C 3.059 179.932 176.870 0.005 0.000 1.073 174 L CA 2.277 57.113 54.840 -0.007 0.000 0.745 174 L CB -0.765 41.298 42.059 0.005 0.000 0.894 174 L HN 0.226 nan 8.230 nan 0.000 0.432 175 A N -0.348 122.485 122.820 0.022 0.000 1.940 175 A HA -0.235 4.087 4.320 0.004 0.000 0.219 175 A C 2.080 179.687 177.584 0.040 0.000 1.176 175 A CA 1.877 53.937 52.037 0.038 0.000 0.631 175 A CB -0.866 18.158 19.000 0.041 0.000 0.814 175 A HN 0.630 nan 8.150 nan 0.000 0.446 176 N N 0.247 118.968 118.700 0.034 0.000 2.149 176 N HA -0.098 4.645 4.740 0.004 0.000 0.188 176 N C 1.902 177.434 175.510 0.036 0.000 1.019 176 N CA 1.701 54.775 53.050 0.041 0.000 0.857 176 N CB -0.389 38.130 38.487 0.052 0.000 0.997 176 N HN 0.459 nan 8.380 nan 0.000 0.426 177 S N 0.634 116.345 115.700 0.019 0.000 2.406 177 S HA 0.171 4.644 4.470 0.004 0.000 0.224 177 S C 2.104 176.713 174.600 0.014 0.000 1.030 177 S CA 0.153 58.357 58.200 0.006 0.000 0.958 177 S CB 0.036 63.221 63.200 -0.026 0.000 0.811 177 S HN 0.207 nan 8.310 nan 0.000 0.489 178 L N 1.480 122.705 121.223 0.004 0.000 2.042 178 L HA -0.159 4.184 4.340 0.004 0.000 0.210 178 L C 2.831 179.823 176.870 0.204 0.000 1.076 178 L CA 1.225 56.096 54.840 0.051 0.000 0.749 178 L CB -0.819 41.261 42.059 0.036 0.000 0.893 178 L HN 0.317 nan 8.230 nan 0.000 0.432 179 A N 0.496 123.400 122.820 0.140 0.000 1.917 179 A HA -0.244 4.079 4.320 0.004 0.000 0.219 179 A C 2.203 179.864 177.584 0.128 0.000 1.182 179 A CA 1.972 54.087 52.037 0.130 0.000 0.633 179 A CB -0.728 18.318 19.000 0.076 0.000 0.819 179 A HN 0.387 nan 8.150 nan 0.000 0.448 180 I N -0.815 119.817 120.570 0.104 0.000 2.202 180 I HA -0.212 3.960 4.170 0.004 0.000 0.242 180 I C 2.504 178.697 176.117 0.127 0.000 1.091 180 I CA 1.494 62.849 61.300 0.091 0.000 1.368 180 I CB -0.402 37.635 38.000 0.061 0.000 1.058 180 I HN 0.406 nan 8.210 nan 0.000 0.410 181 E N 0.576 120.880 120.200 0.172 0.000 2.150 181 E HA -0.124 4.229 4.350 0.004 0.000 0.193 181 E C 2.229 179.042 176.600 0.356 0.000 0.985 181 E CA 1.113 57.666 56.400 0.254 0.000 0.814 181 E CB -0.182 29.671 29.700 0.254 0.000 0.752 181 E HN 0.588 nan 8.360 nan 0.000 0.466 182 G N 1.222 110.250 108.800 0.380 0.000 2.453 182 G HA2 -0.197 3.766 3.960 0.004 0.000 0.215 182 G HA3 -0.197 3.766 3.960 0.004 0.000 0.215 182 G C 1.455 176.390 174.900 0.059 0.000 1.147 182 G CA 0.040 45.247 45.100 0.178 0.000 0.802 182 G HN 0.051 nan 8.290 nan 0.000 0.535 183 R N 0.699 121.267 120.500 0.115 0.000 2.136 183 R HA -0.200 4.142 4.340 0.004 0.000 0.242 183 R C 2.168 178.501 176.300 0.055 0.000 1.131 183 R CA 2.057 58.220 56.100 0.105 0.000 0.937 183 R CB -0.301 30.053 30.300 0.089 0.000 0.863 183 R HN 0.231 nan 8.270 nan 0.000 0.435 184 K N -0.426 119.997 120.400 0.037 0.000 2.439 184 K HA 0.032 4.354 4.320 0.004 0.000 0.197 184 K C 1.311 177.900 176.600 -0.018 0.000 1.041 184 K CA 0.934 57.230 56.287 0.016 0.000 0.970 184 K CB 0.271 32.784 32.500 0.022 0.000 0.773 184 K HN 0.053 nan 8.250 nan 0.000 0.479 185 S N 0.661 116.329 115.700 -0.053 0.000 2.572 185 S HA 0.037 4.509 4.470 0.004 0.000 0.228 185 S C -0.116 174.388 174.600 -0.161 0.000 0.963 185 S CA -0.218 57.915 58.200 -0.111 0.000 0.939 185 S CB -0.128 62.968 63.200 -0.172 0.000 0.804 185 S HN 0.414 nan 8.310 nan 0.000 0.480 186 N N 1.533 120.143 118.700 -0.150 0.000 2.735 186 N HA -0.186 4.556 4.740 0.004 0.000 0.248 186 N C -0.889 174.312 175.510 -0.515 0.000 1.083 186 N CA 0.501 53.380 53.050 -0.285 0.000 0.703 186 N CB -1.754 36.617 38.487 -0.192 0.000 1.005 186 N HN 0.496 nan 8.380 nan 0.000 0.550 187 I N 1.171 121.506 120.570 -0.392 0.000 2.355 187 I HA 0.237 4.410 4.170 0.004 0.000 0.288 187 I C 0.244 176.268 176.117 -0.154 0.000 0.999 187 I CA -0.654 60.408 61.300 -0.397 0.000 1.163 187 I CB 0.982 38.718 38.000 -0.440 0.000 1.316 187 I HN 0.166 nan 8.210 nan 0.000 0.454 188 H N 4.356 123.326 119.070 -0.167 0.000 2.472 188 H HA 0.468 5.026 4.556 0.004 0.000 0.338 188 H C -0.978 174.335 175.328 -0.024 0.000 1.133 188 H CA -0.779 55.218 56.048 -0.085 0.000 1.216 188 H CB 2.494 32.181 29.762 -0.125 0.000 1.497 188 H HN 0.507 nan 8.280 nan 0.000 0.500 189 C N 3.911 123.309 119.300 0.163 0.000 2.396 189 C HA 0.434 4.896 4.460 0.004 0.000 0.321 189 C C -0.878 174.170 174.990 0.097 0.000 1.233 189 C CA -0.459 58.635 59.018 0.127 0.000 1.440 189 C CB -0.271 27.558 27.740 0.150 0.000 2.110 189 C HN 0.848 nan 8.230 nan 0.000 0.473 190 N N 2.421 121.176 118.700 0.091 0.000 2.405 190 N HA 0.604 5.347 4.740 0.004 0.000 0.285 190 N C -1.336 174.243 175.510 0.114 0.000 1.262 190 N CA -0.359 52.764 53.050 0.120 0.000 0.773 190 N CB 2.619 41.204 38.487 0.163 0.000 1.490 190 N HN 0.617 nan 8.380 nan 0.000 0.486 191 T N 0.916 115.554 114.554 0.140 0.000 2.876 191 T HA 0.622 4.975 4.350 0.004 0.000 0.289 191 T C -0.051 174.743 174.700 0.157 0.000 1.014 191 T CA -0.589 61.572 62.100 0.102 0.000 0.986 191 T CB 1.298 70.187 68.868 0.036 0.000 1.021 191 T HN 0.470 nan 8.240 nan 0.000 0.458 192 I N -0.898 119.748 120.570 0.127 0.000 2.740 192 I HA 0.962 5.135 4.170 0.004 0.000 0.303 192 I C -0.623 175.562 176.117 0.114 0.000 1.044 192 I CA -1.557 59.835 61.300 0.153 0.000 1.064 192 I CB 2.069 40.149 38.000 0.134 0.000 1.249 192 I HN 0.668 nan 8.210 nan 0.000 0.433 193 A N 5.280 128.177 122.820 0.127 0.000 2.586 193 A HA 0.739 5.061 4.320 0.004 0.000 0.320 193 A C -2.747 174.936 177.584 0.165 0.000 1.281 193 A CA -1.426 50.683 52.037 0.120 0.000 0.775 193 A CB -0.026 19.024 19.000 0.084 0.000 1.122 193 A HN 0.594 nan 8.150 nan 0.000 0.470 194 P HA 0.354 nan 4.420 nan 0.000 0.278 194 P C -1.038 176.364 177.300 0.171 0.000 1.266 194 P CA -0.592 62.618 63.100 0.184 0.000 0.807 194 P CB 1.125 32.942 31.700 0.195 0.000 1.094 195 N N -0.193 118.607 118.700 0.168 0.000 2.519 195 N HA 0.555 5.297 4.740 0.004 0.000 0.286 195 N C -1.338 174.243 175.510 0.117 0.000 1.079 195 N CA -0.339 52.795 53.050 0.139 0.000 0.878 195 N CB 2.276 40.852 38.487 0.148 0.000 1.375 195 N HN 0.493 nan 8.380 nan 0.000 0.514 196 A N 0.825 123.690 122.820 0.075 0.000 2.547 196 A HA 0.729 5.052 4.320 0.004 0.000 0.297 196 A C -0.070 177.515 177.584 0.001 0.000 1.056 196 A CA -0.747 51.311 52.037 0.035 0.000 0.688 196 A CB 1.283 20.291 19.000 0.012 0.000 1.282 196 A HN 0.493 nan 8.150 nan 0.000 0.400 197 G N 1.074 109.862 108.800 -0.020 0.000 2.361 197 G HA2 0.553 4.515 3.960 0.004 0.000 0.260 197 G HA3 0.553 4.515 3.960 0.004 0.000 0.260 197 G C 0.255 175.117 174.900 -0.063 0.000 1.261 197 G CA 0.810 45.886 45.100 -0.041 0.000 0.897 197 G HN 1.978 nan 8.290 nan 0.000 0.499 198 S N 1.002 116.655 115.700 -0.079 0.000 2.703 198 S HA 0.378 4.851 4.470 0.004 0.000 0.273 198 S C 1.205 175.717 174.600 -0.147 0.000 1.178 198 S CA -0.402 57.740 58.200 -0.097 0.000 0.838 198 S CB 1.078 64.228 63.200 -0.084 0.000 1.178 198 S HN 0.848 nan 8.310 nan 0.000 0.494 199 R N 0.095 120.493 120.500 -0.170 0.000 2.152 199 R HA 0.053 4.395 4.340 0.004 0.000 0.232 199 R C 1.984 177.942 176.300 -0.571 0.000 1.117 199 R CA 1.457 57.387 56.100 -0.282 0.000 0.981 199 R CB -0.586 29.600 30.300 -0.191 0.000 0.870 199 R HN 0.657 nan 8.270 nan 0.000 0.451 200 M N 0.732 120.070 119.600 -0.437 0.000 2.229 200 M HA -0.090 4.393 4.480 0.004 0.000 0.264 200 M C 1.682 177.784 176.300 -0.330 0.000 1.063 200 M CA 1.747 56.769 55.300 -0.464 0.000 1.114 200 M CB 0.198 32.719 32.600 -0.132 0.000 1.387 200 M HN 0.268 nan 8.290 nan 0.000 0.420 201 T N -1.036 113.391 114.554 -0.213 0.000 3.040 201 T HA 0.041 4.393 4.350 0.004 0.000 0.250 201 T C 1.384 176.012 174.700 -0.120 0.000 1.058 201 T CA 0.220 62.244 62.100 -0.126 0.000 0.988 201 T CB 0.121 68.952 68.868 -0.062 0.000 0.993 201 T HN 0.421 nan 8.240 nan 0.000 0.519 202 Q N 0.485 120.186 119.800 -0.164 0.000 2.197 202 Q HA -0.128 4.214 4.340 0.004 0.000 0.207 202 Q C 2.217 178.162 176.000 -0.092 0.000 0.984 202 Q CA 2.177 57.906 55.803 -0.124 0.000 0.869 202 Q CB -0.103 28.547 28.738 -0.146 0.000 0.906 202 Q HN 0.675 nan 8.270 nan 0.000 0.426 203 T N -1.679 112.810 114.554 -0.108 0.000 2.867 203 T HA -0.093 4.259 4.350 0.004 0.000 0.268 203 T C 1.762 176.448 174.700 -0.023 0.000 1.057 203 T CA 1.323 63.397 62.100 -0.043 0.000 1.136 203 T CB -0.247 68.617 68.868 -0.007 0.000 0.874 203 T HN 0.285 nan 8.240 nan 0.000 0.466 204 V N -2.663 117.232 119.914 -0.032 0.000 3.644 204 V HA 0.470 4.593 4.120 0.004 0.000 0.267 204 V C 0.637 176.722 176.094 -0.015 0.000 1.277 204 V CA -0.332 61.959 62.300 -0.015 0.000 1.096 204 V CB -0.661 31.157 31.823 -0.008 0.000 0.828 204 V HN 0.344 nan 8.190 nan 0.000 0.446 205 M N 1.487 121.073 119.600 -0.024 0.000 2.456 205 M HA 0.593 5.076 4.480 0.004 0.000 0.324 205 M C -2.723 173.566 176.300 -0.019 0.000 1.124 205 M CA -1.714 53.575 55.300 -0.018 0.000 0.959 205 M CB 1.956 34.546 32.600 -0.017 0.000 1.692 205 M HN -0.092 nan 8.290 nan 0.000 0.444 206 P HA 0.141 nan 4.420 nan 0.000 0.269 206 P C 0.707 177.998 177.300 -0.014 0.000 1.215 206 P CA 0.169 63.262 63.100 -0.012 0.000 0.780 206 P CB 0.378 32.073 31.700 -0.009 0.000 0.898 207 E N 1.260 121.452 120.200 -0.014 0.000 2.097 207 E HA -0.257 4.096 4.350 0.004 0.000 0.196 207 E C 1.888 178.481 176.600 -0.011 0.000 1.000 207 E CA 2.468 58.859 56.400 -0.015 0.000 0.804 207 E CB -2.034 27.659 29.700 -0.013 0.000 0.740 207 E HN 0.681 nan 8.360 nan 0.000 0.454 208 D N -0.008 120.388 120.400 -0.006 0.000 2.178 208 D HA 0.081 4.723 4.640 0.004 0.000 0.201 208 D C 2.073 178.375 176.300 0.004 0.000 0.980 208 D CA 1.479 55.479 54.000 -0.001 0.000 0.842 208 D CB -0.413 40.388 40.800 0.001 0.000 0.948 208 D HN 0.340 nan 8.370 nan 0.000 0.472 209 L N 0.303 121.527 121.223 0.002 0.000 2.044 209 L HA -0.002 4.340 4.340 0.004 0.000 0.205 209 L C 2.744 179.618 176.870 0.006 0.000 1.075 209 L CA 1.348 56.193 54.840 0.009 0.000 0.747 209 L CB -0.365 41.697 42.059 0.005 0.000 0.903 209 L HN 0.216 nan 8.230 nan 0.000 0.435 210 V N 0.436 120.345 119.914 -0.009 0.000 2.324 210 V HA -0.322 3.801 4.120 0.004 0.000 0.250 210 V C 3.010 179.089 176.094 -0.025 0.000 1.060 210 V CA 2.288 64.575 62.300 -0.022 0.000 1.042 210 V CB -1.596 30.205 31.823 -0.037 0.000 0.650 210 V HN 0.692 nan 8.190 nan 0.000 0.450 211 E N -0.239 119.950 120.200 -0.018 0.000 2.107 211 E HA -0.078 4.274 4.350 0.004 0.000 0.191 211 E C 2.164 178.759 176.600 -0.008 0.000 0.982 211 E CA 1.538 57.926 56.400 -0.020 0.000 0.809 211 E CB -0.675 29.018 29.700 -0.012 0.000 0.756 211 E HN 0.720 nan 8.360 nan 0.000 0.459 212 A N -0.370 122.463 122.820 0.022 0.000 1.930 212 A HA 0.328 4.650 4.320 0.004 0.000 0.215 212 A C 1.587 179.245 177.584 0.124 0.000 1.176 212 A CA 0.782 52.863 52.037 0.074 0.000 0.632 212 A CB -0.021 19.023 19.000 0.073 0.000 0.819 212 A HN 0.447 nan 8.150 nan 0.000 0.445 213 L N 1.924 123.192 121.223 0.076 0.000 2.384 213 L HA 0.160 4.502 4.340 0.004 0.000 0.258 213 L C -0.158 176.697 176.870 -0.025 0.000 1.266 213 L CA 0.132 55.034 54.840 0.102 0.000 1.162 213 L CB -0.459 41.647 42.059 0.079 0.000 1.375 213 L HN 0.153 nan 8.230 nan 0.000 0.420 214 K N 4.525 124.778 120.400 -0.245 0.000 2.298 214 K HA 0.186 4.509 4.320 0.004 0.000 0.280 214 K C -1.449 174.938 176.600 -0.355 0.000 1.032 214 K CA -1.424 54.571 56.287 -0.486 0.000 0.958 214 K CB 0.519 32.440 32.500 -0.964 0.000 0.978 214 K HN 0.215 nan 8.250 nan 0.000 0.472 215 P HA -0.149 nan 4.420 nan 0.000 0.222 215 P C 0.246 177.484 177.300 -0.103 0.000 1.147 215 P CA 1.218 64.244 63.100 -0.123 0.000 0.790 215 P CB 0.312 31.922 31.700 -0.150 0.000 0.780 216 E N -1.251 118.823 120.200 -0.210 0.000 2.401 216 E HA -0.149 4.204 4.350 0.004 0.000 0.199 216 E C 1.206 177.819 176.600 0.021 0.000 1.023 216 E CA 0.867 57.192 56.400 -0.125 0.000 0.859 216 E CB -0.820 28.775 29.700 -0.175 0.000 0.780 216 E HN 0.405 nan 8.360 nan 0.000 0.523 217 Y N -1.388 118.937 120.300 0.041 0.000 2.546 217 Y HA 0.062 4.614 4.550 0.004 0.000 0.287 217 Y C 1.754 177.693 175.900 0.064 0.000 1.158 217 Y CA -0.163 57.966 58.100 0.048 0.000 1.307 217 Y CB -0.092 38.402 38.460 0.057 0.000 1.036 217 Y HN -0.059 nan 8.280 nan 0.000 0.532 218 V N -1.177 118.862 119.914 0.210 0.000 2.922 218 V HA 0.033 4.155 4.120 0.004 0.000 0.242 218 V C 2.440 178.641 176.094 0.180 0.000 1.094 218 V CA 0.957 63.379 62.300 0.203 0.000 1.106 218 V CB -0.861 31.116 31.823 0.255 0.000 0.799 218 V HN 0.270 nan 8.190 nan 0.000 0.474 219 A N 1.283 124.236 122.820 0.221 0.000 1.927 219 A HA -0.201 4.121 4.320 0.004 0.000 0.220 219 A C 0.425 177.983 177.584 -0.044 0.000 1.185 219 A CA 2.565 54.683 52.037 0.135 0.000 0.639 219 A CB -2.001 17.071 19.000 0.120 0.000 0.820 219 A HN 0.534 nan 8.150 nan 0.000 0.451 220 P HA -0.131 nan 4.420 nan 0.000 0.218 220 P C 1.585 178.886 177.300 0.003 0.000 1.148 220 P CA 0.968 64.062 63.100 -0.010 0.000 0.822 220 P CB -0.074 31.632 31.700 0.010 0.000 0.784 221 L N -0.731 120.484 121.223 -0.012 0.000 2.072 221 L HA -0.088 4.254 4.340 0.004 0.000 0.205 221 L C 2.125 178.959 176.870 -0.060 0.000 1.079 221 L CA 1.744 56.569 54.840 -0.025 0.000 0.752 221 L CB -1.156 40.856 42.059 -0.078 0.000 0.906 221 L HN -0.213 nan 8.230 nan 0.000 0.436 222 V N -0.357 119.460 119.914 -0.162 0.000 2.332 222 V HA -0.289 3.833 4.120 0.004 0.000 0.248 222 V C 2.583 178.593 176.094 -0.139 0.000 1.055 222 V CA 1.764 63.909 62.300 -0.258 0.000 1.038 222 V CB -0.660 30.773 31.823 -0.651 0.000 0.651 222 V HN 0.373 nan 8.190 nan 0.000 0.450 223 L N -0.722 120.373 121.223 -0.213 0.000 2.017 223 L HA -0.181 4.162 4.340 0.004 0.000 0.208 223 L C 2.214 179.320 176.870 0.393 0.000 1.073 223 L CA 2.103 56.907 54.840 -0.061 0.000 0.745 223 L CB -0.982 40.960 42.059 -0.195 0.000 0.894 223 L HN 0.572 nan 8.230 nan 0.000 0.432 224 W N 0.198 121.537 121.300 0.066 0.000 2.333 224 W HA -0.247 4.415 4.660 0.004 0.000 0.316 224 W C 1.976 178.552 176.519 0.096 0.000 1.215 224 W CA 1.301 58.680 57.345 0.058 0.000 1.278 224 W CB -0.199 29.222 29.460 -0.065 0.000 1.154 224 W HN 0.104 nan 8.180 nan 0.000 0.486 225 L N 0.672 121.747 121.223 -0.247 0.000 2.353 225 L HA -0.215 4.128 4.340 0.004 0.000 0.220 225 L C 2.069 178.853 176.870 -0.144 0.000 1.133 225 L CA 0.824 55.440 54.840 -0.374 0.000 0.798 225 L CB -0.661 41.248 42.059 -0.251 0.000 0.922 225 L HN 0.040 nan 8.230 nan 0.000 0.445 226 C N -1.969 117.385 119.300 0.090 0.000 2.906 226 C HA 0.124 4.586 4.460 0.004 0.000 0.274 226 C C 1.218 176.450 174.990 0.404 0.000 1.257 226 C CA -0.658 58.509 59.018 0.248 0.000 1.695 226 C CB -1.345 26.638 27.740 0.406 0.000 1.958 226 C HN 0.324 nan 8.230 nan 0.000 0.619 227 H N 1.779 120.946 119.070 0.162 0.000 2.551 227 H HA 0.059 4.617 4.556 0.004 0.000 0.358 227 H C 1.256 176.564 175.328 -0.033 0.000 1.151 227 H CA 0.616 56.661 56.048 -0.005 0.000 1.374 227 H CB 0.897 30.638 29.762 -0.036 0.000 1.473 227 H HN 0.514 nan 8.280 nan 0.000 0.574 228 E N 1.160 121.049 120.200 -0.518 0.000 2.204 228 E HA -0.171 4.182 4.350 0.004 0.000 0.195 228 E C 1.312 177.916 176.600 0.006 0.000 0.990 228 E CA 1.493 57.826 56.400 -0.112 0.000 0.821 228 E CB 0.020 29.607 29.700 -0.189 0.000 0.750 228 E HN 0.502 nan 8.360 nan 0.000 0.477 229 S N -0.084 115.727 115.700 0.185 0.000 2.558 229 S HA 0.035 4.508 4.470 0.004 0.000 0.217 229 S C 0.988 175.662 174.600 0.122 0.000 0.975 229 S CA -0.123 58.222 58.200 0.242 0.000 0.912 229 S CB -0.359 63.072 63.200 0.385 0.000 0.776 229 S HN 0.399 nan 8.310 nan 0.000 0.526 230 C N 2.503 121.711 119.300 -0.152 0.000 2.629 230 C HA 0.350 4.813 4.460 0.004 0.000 0.410 230 C C 1.393 176.287 174.990 -0.159 0.000 1.339 230 C CA -0.195 58.480 59.018 -0.572 0.000 1.810 230 C CB -0.299 26.841 27.740 -1.001 0.000 2.549 230 C HN 0.652 nan 8.230 nan 0.000 0.589 231 E N 1.191 121.312 120.200 -0.130 0.000 2.460 231 E HA 0.030 4.383 4.350 0.004 0.000 0.200 231 E C 0.196 176.608 176.600 -0.314 0.000 1.011 231 E CA 0.004 56.338 56.400 -0.110 0.000 0.912 231 E CB 0.249 29.942 29.700 -0.010 0.000 0.953 231 E HN 0.726 nan 8.360 nan 0.000 0.494 232 E N 1.784 121.826 120.200 -0.264 0.000 2.415 232 E HA 0.038 4.390 4.350 0.004 0.000 0.263 232 E C -0.765 175.643 176.600 -0.319 0.000 0.995 232 E CA 0.219 56.504 56.400 -0.192 0.000 0.915 232 E CB 0.324 29.978 29.700 -0.077 0.000 0.951 232 E HN -0.054 nan 8.360 nan 0.000 0.449 233 N N 2.389 120.950 118.700 -0.230 0.000 2.369 233 N HA 0.422 5.165 4.740 0.004 0.000 0.287 233 N C -0.407 175.076 175.510 -0.044 0.000 1.067 233 N CA 0.307 53.242 53.050 -0.193 0.000 0.888 233 N CB 1.691 39.983 38.487 -0.325 0.000 1.616 233 N HN 0.563 nan 8.380 nan 0.000 0.482 234 G N 1.116 109.924 108.800 0.014 0.000 2.153 234 G HA2 -0.147 3.815 3.960 0.004 0.000 0.252 234 G HA3 -0.147 3.815 3.960 0.004 0.000 0.252 234 G C 0.445 175.338 174.900 -0.012 0.000 0.994 234 G CA 0.227 45.338 45.100 0.018 0.000 0.698 234 G HN 0.881 nan 8.290 nan 0.000 0.521 235 G N -1.093 107.718 108.800 0.018 0.000 2.504 235 G HA2 0.724 4.687 3.960 0.004 0.000 0.288 235 G HA3 0.724 4.687 3.960 0.004 0.000 0.288 235 G C -0.596 174.142 174.900 -0.270 0.000 1.182 235 G CA -0.285 44.717 45.100 -0.163 0.000 0.894 235 G HN 1.169 nan 8.290 nan 0.000 0.521 236 L N 0.162 120.987 121.223 -0.663 0.000 2.376 236 L HA 0.784 5.126 4.340 0.004 0.000 0.275 236 L C -1.701 174.721 176.870 -0.747 0.000 0.987 236 L CA -0.979 53.584 54.840 -0.462 0.000 0.828 236 L CB 1.251 43.118 42.059 -0.320 0.000 1.249 236 L HN 0.353 nan 8.230 nan 0.000 0.409 237 F N 2.436 122.359 119.950 -0.045 0.000 2.540 237 F HA 0.567 5.096 4.527 0.005 0.000 0.317 237 F C 0.194 175.993 175.800 -0.001 0.000 1.104 237 F CA -0.601 57.373 58.000 -0.044 0.000 0.913 237 F CB 1.938 40.904 39.000 -0.056 0.000 1.170 237 F HN 0.413 nan 8.300 nan 0.000 0.450 238 E N 1.557 121.867 120.200 0.183 0.000 2.204 238 E HA 0.670 5.023 4.350 0.004 0.000 0.276 238 E C -1.349 175.399 176.600 0.247 0.000 0.974 238 E CA -0.887 55.669 56.400 0.260 0.000 0.815 238 E CB 2.814 32.749 29.700 0.391 0.000 1.119 238 E HN 0.409 nan 8.360 nan 0.000 0.393 239 V N 1.357 121.450 119.914 0.298 0.000 2.924 239 V HA 0.766 4.889 4.120 0.004 0.000 0.300 239 V C -1.178 175.090 176.094 0.291 0.000 1.227 239 V CA 0.072 62.518 62.300 0.243 0.000 0.954 239 V CB 1.817 33.717 31.823 0.128 0.000 1.055 239 V HN 0.811 nan 8.190 nan 0.000 0.429 240 G N 3.676 112.673 108.800 0.328 0.000 2.384 240 G HA2 0.656 4.619 3.960 0.004 0.000 0.300 240 G HA3 0.656 4.619 3.960 0.004 0.000 0.300 240 G C 0.235 175.308 174.900 0.288 0.000 1.582 240 G CA 0.499 45.772 45.100 0.289 0.000 0.875 240 G HN 2.204 nan 8.290 nan 0.000 0.628 241 A N -0.951 122.041 122.820 0.286 0.000 3.661 241 A HA 0.321 4.643 4.320 0.004 0.000 0.269 241 A C 2.494 180.012 177.584 -0.111 0.000 1.056 241 A CA 2.642 54.776 52.037 0.162 0.000 1.159 241 A CB -1.460 17.604 19.000 0.107 0.000 1.105 241 A HN 3.137 nan 8.150 nan 0.000 0.907 242 G N -3.937 104.858 108.800 -0.009 0.000 2.205 242 G HA2 -0.082 3.881 3.960 0.004 0.000 0.180 242 G HA3 -0.082 3.881 3.960 0.004 0.000 0.180 242 G C -0.151 174.789 174.900 0.067 0.000 1.004 242 G CA 0.501 45.541 45.100 -0.099 0.000 0.670 242 G HN 2.083 nan 8.290 nan 0.000 0.496 243 W N 0.845 122.127 121.300 -0.029 0.000 2.570 243 W HA 0.785 5.447 4.660 0.004 0.000 0.337 243 W C -0.592 175.949 176.519 0.036 0.000 1.067 243 W CA -1.184 56.160 57.345 -0.002 0.000 1.229 243 W CB 0.871 30.333 29.460 0.003 0.000 1.355 243 W HN 0.087 nan 8.180 nan 0.000 0.555 244 I N 5.156 125.126 120.570 -0.999 0.000 2.582 244 I HA 0.720 4.893 4.170 0.004 0.000 0.292 244 I C 0.406 175.482 176.117 -1.734 0.000 1.066 244 I CA -0.733 59.924 61.300 -1.072 0.000 1.053 244 I CB 2.026 39.758 38.000 -0.446 0.000 1.241 244 I HN 0.598 nan 8.210 nan 0.000 0.421 245 G N 3.582 111.500 108.800 -1.469 0.000 2.658 245 G HA2 0.651 4.614 3.960 0.004 0.000 0.292 245 G HA3 0.651 4.614 3.960 0.004 0.000 0.292 245 G C -1.802 173.053 174.900 -0.074 0.000 1.320 245 G CA -0.633 44.118 45.100 -0.582 0.000 0.933 245 G HN 0.501 nan 8.290 nan 0.000 0.476 246 K N -0.111 120.272 120.400 -0.028 0.000 2.259 246 K HA 0.677 5.000 4.320 0.004 0.000 0.249 246 K C -1.303 175.192 176.600 -0.175 0.000 0.942 246 K CA -0.699 55.468 56.287 -0.200 0.000 0.816 246 K CB 1.560 33.936 32.500 -0.206 0.000 1.155 246 K HN 0.207 nan 8.250 nan 0.000 0.428 247 L N 3.628 124.676 121.223 -0.292 0.000 2.334 247 L HA 0.611 4.954 4.340 0.004 0.000 0.273 247 L C -0.283 176.404 176.870 -0.305 0.000 1.013 247 L CA -0.429 54.260 54.840 -0.253 0.000 0.816 247 L CB 1.669 43.556 42.059 -0.286 0.000 1.278 247 L HN 0.722 nan 8.230 nan 0.000 0.431 248 R N 0.492 120.835 120.500 -0.262 0.000 2.739 248 R HA 0.510 4.853 4.340 0.004 0.000 0.271 248 R C -1.851 174.322 176.300 -0.211 0.000 1.010 248 R CA -0.907 55.054 56.100 -0.232 0.000 0.897 248 R CB 0.865 31.112 30.300 -0.089 0.000 1.236 248 R HN 0.429 nan 8.270 nan 0.000 0.466 249 W N 2.028 123.311 121.300 -0.027 0.000 2.216 249 W HA 0.177 4.840 4.660 0.005 0.000 0.326 249 W C 0.396 176.930 176.519 0.024 0.000 1.319 249 W CA 0.038 57.382 57.345 -0.001 0.000 1.213 249 W CB 0.957 30.420 29.460 0.005 0.000 1.171 249 W HN 0.618 nan 8.180 nan 0.000 0.557 250 E N 2.667 123.080 120.200 0.356 0.000 2.244 250 E HA 0.671 5.024 4.350 0.004 0.000 0.266 250 E C -1.066 175.777 176.600 0.405 0.000 0.914 250 E CA -1.276 55.304 56.400 0.300 0.000 0.794 250 E CB 2.192 32.026 29.700 0.224 0.000 1.210 250 E HN 0.466 nan 8.360 nan 0.000 0.414 251 R N 1.385 122.056 120.500 0.286 0.000 2.538 251 R HA 0.229 4.571 4.340 0.004 0.000 0.292 251 R C -0.860 175.424 176.300 -0.026 0.000 1.008 251 R CA -0.452 55.734 56.100 0.142 0.000 0.896 251 R CB 1.888 32.212 30.300 0.041 0.000 1.187 251 R HN 0.887 nan 8.270 nan 0.000 0.440 252 T N 1.105 115.461 114.554 -0.330 0.000 2.932 252 T HA 0.065 4.418 4.350 0.004 0.000 0.312 252 T C 1.769 176.329 174.700 -0.232 0.000 1.071 252 T CA -0.443 61.377 62.100 -0.466 0.000 1.128 252 T CB 0.603 69.029 68.868 -0.737 0.000 0.984 252 T HN 0.585 nan 8.240 nan 0.000 0.549 253 L N 2.337 123.454 121.223 -0.177 0.000 2.127 253 L HA 0.100 4.443 4.340 0.004 0.000 0.211 253 L C 1.983 178.775 176.870 -0.131 0.000 1.089 253 L CA 1.402 56.171 54.840 -0.117 0.000 0.757 253 L CB -1.502 40.507 42.059 -0.085 0.000 0.899 253 L HN 1.285 nan 8.230 nan 0.000 0.434 254 G N -0.871 107.819 108.800 -0.183 0.000 2.642 254 G HA2 -0.038 3.925 3.960 0.004 0.000 0.231 254 G HA3 -0.038 3.925 3.960 0.004 0.000 0.231 254 G C -0.594 174.234 174.900 -0.120 0.000 1.338 254 G CA -0.356 44.640 45.100 -0.174 0.000 0.883 254 G HN 0.670 nan 8.290 nan 0.000 0.570 255 A N -1.075 121.690 122.820 -0.091 0.000 2.455 255 A HA 0.752 5.075 4.320 0.004 0.000 0.300 255 A C -0.304 177.261 177.584 -0.032 0.000 1.040 255 A CA -0.405 51.599 52.037 -0.054 0.000 0.697 255 A CB 1.216 20.192 19.000 -0.040 0.000 1.265 255 A HN 1.304 nan 8.150 nan 0.000 0.407 256 I N 3.295 123.850 120.570 -0.024 0.000 2.308 256 I HA 0.173 4.346 4.170 0.004 0.000 0.293 256 I C 1.190 177.303 176.117 -0.006 0.000 1.078 256 I CA -0.127 61.165 61.300 -0.013 0.000 1.292 256 I CB 1.257 39.249 38.000 -0.013 0.000 1.423 256 I HN 0.562 nan 8.210 nan 0.000 0.493 257 V N 2.435 122.352 119.914 0.004 0.000 3.565 257 V HA 0.235 4.357 4.120 0.004 0.000 0.260 257 V C 1.113 177.210 176.094 0.005 0.000 1.231 257 V CA -0.109 62.196 62.300 0.008 0.000 1.100 257 V CB -0.507 31.333 31.823 0.027 0.000 0.807 257 V HN 0.664 nan 8.190 nan 0.000 0.454 258 R N 1.490 121.996 120.500 0.010 0.000 2.390 258 R HA 0.395 4.738 4.340 0.004 0.000 0.291 258 R C -0.309 176.001 176.300 0.018 0.000 1.070 258 R CA -0.082 56.028 56.100 0.017 0.000 1.014 258 R CB 0.604 30.917 30.300 0.021 0.000 1.007 258 R HN 0.579 nan 8.270 nan 0.000 0.466 259 Q N 1.711 121.530 119.800 0.032 0.000 2.266 259 Q HA 0.295 4.637 4.340 0.004 0.000 0.261 259 Q C -0.439 175.616 176.000 0.092 0.000 0.985 259 Q CA -0.787 55.046 55.803 0.050 0.000 0.873 259 Q CB 1.595 30.351 28.738 0.030 0.000 1.306 259 Q HN 0.609 nan 8.270 nan 0.000 0.447 260 K N 1.258 121.704 120.400 0.076 0.000 2.484 260 K HA -0.022 4.300 4.320 0.004 0.000 0.280 260 K C 0.132 176.782 176.600 0.082 0.000 1.013 260 K CA 0.761 57.086 56.287 0.063 0.000 1.029 260 K CB -0.908 31.616 32.500 0.040 0.000 0.902 260 K HN 0.959 nan 8.250 nan 0.000 0.481 261 N N -0.593 118.126 118.700 0.031 0.000 2.863 261 N HA -0.187 4.556 4.740 0.004 0.000 0.245 261 N C -0.669 174.770 175.510 -0.118 0.000 1.001 261 N CA 1.246 54.273 53.050 -0.040 0.000 0.901 261 N CB -1.365 37.078 38.487 -0.073 0.000 1.124 261 N HN 0.894 nan 8.380 nan 0.000 0.582 262 H N -0.301 118.769 119.070 -0.001 0.000 2.489 262 H HA 0.421 4.976 4.556 -0.001 0.000 0.343 262 H C -2.315 173.012 175.328 -0.001 0.000 1.086 262 H CA -1.672 54.375 56.048 -0.001 0.000 1.198 262 H CB 1.247 31.009 29.762 -0.000 0.000 1.490 262 H HN -0.089 nan 8.280 nan 0.000 0.504 263 P HA -0.028 nan 4.420 nan 0.000 0.268 263 P C -0.363 176.978 177.300 0.069 0.000 1.204 263 P CA -0.097 63.043 63.100 0.067 0.000 0.768 263 P CB 0.588 32.314 31.700 0.044 0.000 0.842 264 M N 3.140 122.766 119.600 0.043 0.000 2.188 264 M HA 0.164 4.647 4.480 0.004 0.000 0.354 264 M C -0.114 176.198 176.300 0.021 0.000 1.342 264 M CA 0.289 55.608 55.300 0.031 0.000 1.117 264 M CB 0.224 32.838 32.600 0.024 0.000 1.670 264 M HN 0.463 nan 8.290 nan 0.000 0.466 265 T N 2.350 116.913 114.554 0.015 0.000 2.912 265 T HA 0.585 4.938 4.350 0.004 0.000 0.288 265 T C -2.066 172.632 174.700 -0.003 0.000 1.030 265 T CA -1.607 60.496 62.100 0.006 0.000 1.020 265 T CB 1.434 70.304 68.868 0.005 0.000 1.056 265 T HN 0.511 nan 8.240 nan 0.000 0.480 266 P HA -0.006 nan 4.420 nan 0.000 0.223 266 P C 0.878 178.154 177.300 -0.040 0.000 1.151 266 P CA 0.884 63.964 63.100 -0.034 0.000 0.787 266 P CB 0.220 31.891 31.700 -0.048 0.000 0.788 267 E N 0.563 120.746 120.200 -0.028 0.000 2.110 267 E HA -0.100 4.253 4.350 0.004 0.000 0.193 267 E C 2.240 178.833 176.600 -0.011 0.000 0.988 267 E CA 1.588 57.974 56.400 -0.025 0.000 0.804 267 E CB -1.030 28.659 29.700 -0.018 0.000 0.745 267 E HN 0.244 nan 8.360 nan 0.000 0.458 268 A N 0.254 123.072 122.820 -0.003 0.000 1.970 268 A HA -0.068 4.254 4.320 0.004 0.000 0.216 268 A C 2.388 179.995 177.584 0.039 0.000 1.170 268 A CA 0.839 52.881 52.037 0.009 0.000 0.645 268 A CB -0.440 18.560 19.000 -0.001 0.000 0.816 268 A HN 0.135 nan 8.150 nan 0.000 0.447 269 V N 0.938 120.878 119.914 0.043 0.000 2.255 269 V HA -0.316 3.806 4.120 0.004 0.000 0.247 269 V C 2.588 178.759 176.094 0.129 0.000 1.051 269 V CA 2.453 64.815 62.300 0.103 0.000 1.018 269 V CB -0.716 31.142 31.823 0.058 0.000 0.641 269 V HN 0.745 nan 8.190 nan 0.000 0.445 270 K N 0.749 121.148 120.400 -0.002 0.000 2.032 270 K HA -0.205 4.117 4.320 0.004 0.000 0.209 270 K C 2.137 178.781 176.600 0.073 0.000 1.048 270 K CA 1.884 58.146 56.287 -0.042 0.000 0.927 270 K CB -0.396 32.044 32.500 -0.100 0.000 0.712 270 K HN 0.400 nan 8.250 nan 0.000 0.441 271 A N 1.412 124.265 122.820 0.055 0.000 2.019 271 A HA -0.103 4.219 4.320 0.004 0.000 0.219 271 A C 1.406 179.044 177.584 0.089 0.000 1.164 271 A CA 1.429 53.501 52.037 0.058 0.000 0.644 271 A CB -0.295 18.721 19.000 0.026 0.000 0.805 271 A HN 0.457 nan 8.150 nan 0.000 0.449 272 N N -1.437 117.335 118.700 0.121 0.000 2.251 272 N HA -0.006 4.737 4.740 0.004 0.000 0.217 272 N C 0.951 176.562 175.510 0.167 0.000 1.124 272 N CA -0.229 52.887 53.050 0.111 0.000 0.843 272 N CB -0.067 38.462 38.487 0.069 0.000 1.024 272 N HN 0.763 nan 8.380 nan 0.000 0.501 273 W N 2.505 123.794 121.300 -0.018 0.000 2.358 273 W HA -0.278 4.384 4.660 0.003 0.000 0.303 273 W C 2.284 178.794 176.519 -0.015 0.000 1.208 273 W CA 2.040 59.376 57.345 -0.015 0.000 1.274 273 W CB 0.326 29.783 29.460 -0.006 0.000 1.138 273 W HN 0.151 nan 8.180 nan 0.000 0.515 274 K N 1.016 121.447 120.400 0.051 0.000 2.026 274 K HA -0.253 4.069 4.320 0.004 0.000 0.208 274 K C 1.774 178.298 176.600 -0.125 0.000 1.048 274 K CA 1.951 58.210 56.287 -0.047 0.000 0.929 274 K CB -1.166 31.344 32.500 0.017 0.000 0.713 274 K HN 0.307 nan 8.250 nan 0.000 0.439 275 K N -0.107 120.239 120.400 -0.091 0.000 2.026 275 K HA -0.034 4.289 4.320 0.004 0.000 0.208 275 K C 2.218 178.695 176.600 -0.205 0.000 1.048 275 K CA 1.543 57.761 56.287 -0.115 0.000 0.929 275 K CB -0.345 32.115 32.500 -0.066 0.000 0.713 275 K HN 0.384 nan 8.250 nan 0.000 0.439 276 I N 0.679 121.099 120.570 -0.251 0.000 2.264 276 I HA -0.351 3.821 4.170 0.004 0.000 0.248 276 I C 1.984 177.790 176.117 -0.519 0.000 1.111 276 I CA 0.996 62.076 61.300 -0.366 0.000 1.382 276 I CB -0.150 37.603 38.000 -0.413 0.000 1.060 276 I HN 0.321 nan 8.210 nan 0.000 0.418 277 C N -0.070 118.881 119.300 -0.581 0.000 2.697 277 C HA 0.077 4.540 4.460 0.004 0.000 0.267 277 C C 0.986 175.762 174.990 -0.357 0.000 1.278 277 C CA -0.623 58.086 59.018 -0.514 0.000 1.708 277 C CB -1.327 26.092 27.740 -0.534 0.000 1.860 277 C HN 0.350 nan 8.230 nan 0.000 0.589 278 D N -0.022 120.185 120.400 -0.320 0.000 2.339 278 D HA 0.126 4.769 4.640 0.004 0.000 0.256 278 D C 0.276 176.421 176.300 -0.259 0.000 1.214 278 D CA -0.285 53.608 54.000 -0.179 0.000 0.877 278 D CB 0.173 40.901 40.800 -0.120 0.000 1.111 278 D HN 0.331 nan 8.370 nan 0.000 0.478 279 F N 1.523 121.445 119.950 -0.046 0.000 2.797 279 F HA 0.103 4.634 4.527 0.006 0.000 0.302 279 F C 1.401 177.193 175.800 -0.014 0.000 1.130 279 F CA -0.197 57.788 58.000 -0.026 0.000 1.387 279 F CB 0.007 39.001 39.000 -0.011 0.000 1.107 279 F HN 0.360 nan 8.300 nan 0.000 0.577 280 E N 1.333 121.590 120.200 0.096 0.000 2.480 280 E HA -0.103 4.250 4.350 0.004 0.000 0.258 280 E C 0.336 176.956 176.600 0.034 0.000 0.984 280 E CA 0.155 56.591 56.400 0.060 0.000 0.930 280 E CB 0.061 29.779 29.700 0.030 0.000 0.936 280 E HN 0.164 nan 8.360 nan 0.000 0.466 281 N N 1.336 120.063 118.700 0.045 0.000 2.725 281 N HA -0.226 4.517 4.740 0.004 0.000 0.249 281 N C -0.906 174.624 175.510 0.033 0.000 1.103 281 N CA 0.906 53.975 53.050 0.032 0.000 0.707 281 N CB -1.542 36.952 38.487 0.013 0.000 1.043 281 N HN 0.533 nan 8.380 nan 0.000 0.553 282 A N 0.293 123.156 122.820 0.072 0.000 2.531 282 A HA 0.394 4.716 4.320 0.004 0.000 0.236 282 A C 1.108 178.739 177.584 0.078 0.000 1.062 282 A CA 0.503 52.591 52.037 0.086 0.000 0.760 282 A CB 0.311 19.466 19.000 0.258 0.000 0.995 282 A HN 0.534 nan 8.150 nan 0.000 0.501 283 S N 1.071 116.804 115.700 0.055 0.000 2.655 283 S HA 0.587 5.060 4.470 0.004 0.000 0.265 283 S C -0.312 174.338 174.600 0.083 0.000 1.240 283 S CA -0.410 57.822 58.200 0.052 0.000 0.986 283 S CB 0.737 63.952 63.200 0.026 0.000 0.985 283 S HN 0.485 nan 8.310 nan 0.000 0.562 284 K N 1.993 122.436 120.400 0.071 0.000 2.679 284 K HA 0.428 4.751 4.320 0.004 0.000 0.188 284 K C -2.752 173.893 176.600 0.076 0.000 1.055 284 K CA -1.896 54.442 56.287 0.085 0.000 1.006 284 K CB 1.256 33.797 32.500 0.068 0.000 1.317 284 K HN 0.493 nan 8.250 nan 0.000 0.584 285 P HA 0.055 nan 4.420 nan 0.000 0.271 285 P C -0.240 177.101 177.300 0.070 0.000 1.220 285 P CA -0.141 62.994 63.100 0.059 0.000 0.768 285 P CB 1.730 33.453 31.700 0.040 0.000 0.848 286 Q N 1.192 121.021 119.800 0.048 0.000 2.396 286 Q HA 0.108 4.451 4.340 0.004 0.000 0.209 286 Q C 0.615 176.640 176.000 0.042 0.000 0.906 286 Q CA 0.583 56.414 55.803 0.046 0.000 0.927 286 Q CB 0.314 29.072 28.738 0.033 0.000 1.069 286 Q HN 0.693 nan 8.270 nan 0.000 0.523 287 S N -2.405 113.314 115.700 0.031 0.000 2.611 287 S HA 0.290 4.763 4.470 0.004 0.000 0.268 287 S C 0.457 175.062 174.600 0.009 0.000 1.156 287 S CA -0.797 57.417 58.200 0.023 0.000 0.817 287 S CB -0.039 63.174 63.200 0.020 0.000 1.122 287 S HN 0.099 nan 8.310 nan 0.000 0.466 288 I N 1.131 121.704 120.570 0.004 0.000 2.208 288 I HA -0.242 3.930 4.170 0.004 0.000 0.245 288 I C 2.338 178.450 176.117 -0.009 0.000 1.097 288 I CA 1.874 63.169 61.300 -0.009 0.000 1.363 288 I CB -0.273 37.722 38.000 -0.008 0.000 1.051 288 I HN 0.827 nan 8.210 nan 0.000 0.413 289 Q N 0.701 120.500 119.800 -0.001 0.000 2.096 289 Q HA -0.328 4.014 4.340 0.004 0.000 0.208 289 Q C 2.022 178.020 176.000 -0.003 0.000 0.993 289 Q CA 2.532 58.334 55.803 -0.001 0.000 0.862 289 Q CB -0.384 28.357 28.738 0.004 0.000 0.915 289 Q HN 0.645 nan 8.270 nan 0.000 0.416 290 E N -0.590 119.610 120.200 -0.001 0.000 2.051 290 E HA -0.208 4.145 4.350 0.004 0.000 0.192 290 E C 2.010 178.604 176.600 -0.009 0.000 0.991 290 E CA 1.362 57.761 56.400 -0.001 0.000 0.799 290 E CB -0.197 29.506 29.700 0.006 0.000 0.748 290 E HN 0.265 nan 8.360 nan 0.000 0.449 291 S N -0.813 114.877 115.700 -0.017 0.000 2.345 291 S HA -0.133 4.339 4.470 0.004 0.000 0.220 291 S C 2.066 176.649 174.600 -0.029 0.000 1.031 291 S CA 1.815 59.997 58.200 -0.030 0.000 0.996 291 S CB -0.635 62.536 63.200 -0.048 0.000 0.882 291 S HN 0.403 nan 8.310 nan 0.000 0.445 292 T N 1.094 115.633 114.554 -0.025 0.000 2.665 292 T HA -0.086 4.267 4.350 0.004 0.000 0.268 292 T C 1.817 176.507 174.700 -0.016 0.000 1.035 292 T CA 1.602 63.689 62.100 -0.021 0.000 1.151 292 T CB -1.188 67.669 68.868 -0.018 0.000 0.862 292 T HN 0.599 nan 8.240 nan 0.000 0.438 293 G N 0.901 109.693 108.800 -0.012 0.000 2.418 293 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 293 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 293 G C 1.919 176.813 174.900 -0.011 0.000 1.158 293 G CA 1.482 46.577 45.100 -0.009 0.000 0.771 293 G HN 0.634 nan 8.290 nan 0.000 0.545 294 S N 0.251 115.943 115.700 -0.013 0.000 2.406 294 S HA 0.041 4.513 4.470 0.004 0.000 0.228 294 S C 2.359 176.948 174.600 -0.018 0.000 1.020 294 S CA 0.824 59.015 58.200 -0.015 0.000 0.965 294 S CB -0.287 62.903 63.200 -0.016 0.000 0.798 294 S HN 0.350 nan 8.310 nan 0.000 0.488 295 I N 0.955 121.513 120.570 -0.021 0.000 2.179 295 I HA -0.115 4.057 4.170 0.004 0.000 0.242 295 I C 2.399 178.507 176.117 -0.015 0.000 1.088 295 I CA 1.307 62.594 61.300 -0.021 0.000 1.357 295 I CB -0.406 37.578 38.000 -0.025 0.000 1.051 295 I HN 0.271 nan 8.210 nan 0.000 0.409 296 I N 0.830 121.392 120.570 -0.013 0.000 2.208 296 I HA -0.331 3.841 4.170 0.004 0.000 0.245 296 I C 2.842 178.954 176.117 -0.008 0.000 1.097 296 I CA 1.681 62.975 61.300 -0.009 0.000 1.363 296 I CB -0.319 37.676 38.000 -0.008 0.000 1.051 296 I HN 0.184 nan 8.210 nan 0.000 0.413 297 E N 0.087 120.282 120.200 -0.008 0.000 2.209 297 E HA -0.167 4.186 4.350 0.004 0.000 0.196 297 E C 2.112 178.707 176.600 -0.007 0.000 0.993 297 E CA 1.254 57.650 56.400 -0.007 0.000 0.819 297 E CB -0.503 29.192 29.700 -0.007 0.000 0.745 297 E HN 0.457 nan 8.360 nan 0.000 0.477 298 V N 0.898 120.807 119.914 -0.009 0.000 2.490 298 V HA -0.183 3.940 4.120 0.004 0.000 0.250 298 V C 2.588 178.679 176.094 -0.005 0.000 1.061 298 V CA 1.823 64.118 62.300 -0.009 0.000 1.064 298 V CB -0.566 31.250 31.823 -0.012 0.000 0.670 298 V HN 0.449 nan 8.190 nan 0.000 0.461 299 L N 0.707 121.927 121.223 -0.004 0.000 1.990 299 L HA -0.229 4.114 4.340 0.004 0.000 0.213 299 L C 2.732 179.601 176.870 -0.000 0.000 1.072 299 L CA 2.231 57.071 54.840 -0.002 0.000 0.755 299 L CB -0.817 41.241 42.059 -0.002 0.000 0.889 299 L HN 0.554 nan 8.230 nan 0.000 0.432 300 S N -1.238 114.461 115.700 -0.001 0.000 2.402 300 S HA -0.200 4.272 4.470 0.004 0.000 0.229 300 S C 2.081 176.681 174.600 -0.000 0.000 1.021 300 S CA 1.315 59.515 58.200 -0.001 0.000 0.974 300 S CB -0.297 62.902 63.200 -0.001 0.000 0.800 300 S HN 0.249 nan 8.310 nan 0.000 0.484 301 K N 1.512 121.912 120.400 -0.001 0.000 2.057 301 K HA 0.090 4.413 4.320 0.004 0.000 0.207 301 K C 1.957 178.557 176.600 0.001 0.000 1.049 301 K CA 1.297 57.583 56.287 -0.001 0.000 0.931 301 K CB -1.078 31.419 32.500 -0.004 0.000 0.714 301 K HN 0.681 nan 8.250 nan 0.000 0.440 302 I N 1.057 121.629 120.570 0.003 0.000 2.252 302 I HA -0.186 3.987 4.170 0.004 0.000 0.245 302 I C 2.206 178.329 176.117 0.009 0.000 1.102 302 I CA 1.676 62.980 61.300 0.007 0.000 1.385 302 I CB -0.285 37.720 38.000 0.009 0.000 1.064 302 I HN 0.320 nan 8.210 nan 0.000 0.414 303 D N 0.773 121.177 120.400 0.007 0.000 2.264 303 D HA -0.074 4.569 4.640 0.004 0.000 0.208 303 D C 1.428 177.731 176.300 0.005 0.000 0.966 303 D CA 0.839 54.842 54.000 0.006 0.000 0.864 303 D CB -0.133 40.669 40.800 0.003 0.000 0.933 303 D HN 0.387 nan 8.370 nan 0.000 0.499 304 S N 0.000 115.703 115.700 0.004 0.000 2.498 304 S HA 0.000 4.473 4.470 0.004 0.000 0.327 304 S CA 0.000 58.202 58.200 0.004 0.000 1.107 304 S CB 0.000 63.201 63.200 0.002 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517