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 2r2b_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPXXXXXX XSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 V N 4.364 124.160 119.914 -0.196 0.000 2.555 2 V HA 0.308 4.424 4.120 -0.006 0.000 0.286 2 V C -0.015 175.952 176.094 -0.211 0.000 1.044 2 V CA 0.128 62.247 62.300 -0.301 0.000 1.026 2 V CB 1.065 32.309 31.823 -0.965 0.000 0.981 2 V HN 0.420 nan 8.190 nan 0.000 0.480 3 K N 6.048 126.401 120.400 -0.077 0.000 2.443 3 K HA 0.642 4.958 4.320 -0.006 0.000 0.252 3 K C -1.317 175.297 176.600 0.023 0.000 0.933 3 K CA -0.468 55.803 56.287 -0.028 0.000 0.792 3 K CB 2.616 35.098 32.500 -0.029 0.000 1.185 3 K HN 0.476 nan 8.250 nan 0.000 0.425 4 L N 2.281 123.530 121.223 0.044 0.000 2.381 4 L HA 0.573 4.910 4.340 -0.006 0.000 0.274 4 L C -0.747 176.155 176.870 0.053 0.000 0.988 4 L CA -1.240 53.633 54.840 0.056 0.000 0.824 4 L CB 2.163 44.266 42.059 0.074 0.000 1.263 4 L HN 0.159 nan 8.230 nan 0.000 0.410 5 V N 2.100 122.030 119.914 0.027 0.000 2.488 5 V HA 0.274 4.390 4.120 -0.006 0.000 0.293 5 V C -0.451 175.671 176.094 0.046 0.000 1.027 5 V CA -0.740 61.584 62.300 0.039 0.000 0.862 5 V CB 1.830 33.662 31.823 0.016 0.000 1.008 5 V HN 0.676 nan 8.190 nan 0.000 0.428 6 E N 2.104 122.357 120.200 0.089 0.000 2.366 6 E HA 0.708 5.055 4.350 -0.006 0.000 0.266 6 E C -0.212 176.443 176.600 0.091 0.000 1.051 6 E CA 0.024 56.505 56.400 0.136 0.000 0.884 6 E CB 1.186 31.013 29.700 0.212 0.000 1.006 6 E HN 0.690 nan 8.360 nan 0.000 0.417 7 S N -0.002 115.755 115.700 0.094 0.000 2.618 7 S HA 0.723 5.190 4.470 -0.006 0.000 0.277 7 S C 0.450 175.067 174.600 0.029 0.000 1.138 7 S CA -0.401 57.826 58.200 0.045 0.000 0.844 7 S CB 1.921 65.137 63.200 0.028 0.000 1.127 7 S HN 0.775 nan 8.310 nan 0.000 0.474 8 G N 0.183 108.976 108.800 -0.011 0.000 2.218 8 G HA2 -0.089 3.868 3.960 -0.006 0.000 0.216 8 G HA3 -0.089 3.868 3.960 -0.006 0.000 0.216 8 G C 0.449 175.297 174.900 -0.086 0.000 0.994 8 G CA -0.169 44.904 45.100 -0.046 0.000 0.637 8 G HN 1.159 nan 8.290 nan 0.000 0.505 9 G N -0.104 108.650 108.800 -0.076 0.000 2.664 9 G HA2 0.704 4.660 3.960 -0.006 0.000 0.242 9 G HA3 0.704 4.660 3.960 -0.006 0.000 0.242 9 G C 0.698 175.549 174.900 -0.083 0.000 1.225 9 G CA 1.236 46.282 45.100 -0.090 0.000 0.849 9 G HN 1.789 nan 8.290 nan 0.000 0.581 10 G N -0.854 107.896 108.800 -0.084 0.000 2.356 10 G HA2 0.426 4.383 3.960 -0.006 0.000 0.266 10 G HA3 0.426 4.383 3.960 -0.006 0.000 0.266 10 G C -1.562 173.299 174.900 -0.065 0.000 1.312 10 G CA -0.387 44.664 45.100 -0.083 0.000 0.922 10 G HN 1.239 nan 8.290 nan 0.000 0.480 11 L N 0.531 121.725 121.223 -0.049 0.000 2.292 11 L HA 0.856 5.193 4.340 -0.006 0.000 0.284 11 L C -0.008 176.867 176.870 0.009 0.000 1.065 11 L CA -0.627 54.211 54.840 -0.002 0.000 0.806 11 L CB 1.266 43.347 42.059 0.037 0.000 1.175 11 L HN 1.182 nan 8.230 nan 0.000 0.431 12 V N 5.189 125.118 119.914 0.026 0.000 3.012 12 V HA 0.452 4.568 4.120 -0.006 0.000 0.307 12 V C -0.801 175.316 176.094 0.038 0.000 1.166 12 V CA -0.632 61.675 62.300 0.012 0.000 0.974 12 V CB 2.393 34.198 31.823 -0.030 0.000 1.040 12 V HN 0.884 nan 8.190 nan 0.000 0.428 13 Q N 2.124 121.941 119.800 0.029 0.000 2.306 13 Q HA 0.353 4.689 4.340 -0.006 0.000 0.241 13 Q C 0.184 176.202 176.000 0.030 0.000 0.948 13 Q CA -0.179 55.646 55.803 0.037 0.000 0.886 13 Q CB 1.426 30.180 28.738 0.028 0.000 1.227 13 Q HN 0.823 nan 8.270 nan 0.000 0.457 14 S N -0.048 115.674 115.700 0.036 0.000 2.563 14 S HA 0.172 4.638 4.470 -0.006 0.000 0.294 14 S C 1.099 175.712 174.600 0.022 0.000 1.279 14 S CA 1.183 59.403 58.200 0.033 0.000 1.069 14 S CB -0.332 62.888 63.200 0.033 0.000 0.828 14 S HN 0.883 nan 8.310 nan 0.000 0.497 15 G N 3.175 111.988 108.800 0.022 0.000 2.217 15 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.246 15 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.246 15 G C 0.583 175.485 174.900 0.003 0.000 0.990 15 G CA 0.208 45.316 45.100 0.013 0.000 0.627 15 G HN 1.257 nan 8.290 nan 0.000 0.522 16 G N -0.319 108.480 108.800 -0.001 0.000 2.621 16 G HA2 0.577 4.533 3.960 -0.006 0.000 0.271 16 G HA3 0.577 4.533 3.960 -0.006 0.000 0.271 16 G C 0.058 174.937 174.900 -0.035 0.000 1.236 16 G CA 0.783 45.873 45.100 -0.018 0.000 0.958 16 G HN 0.898 nan 8.290 nan 0.000 0.512 17 S N -1.477 114.188 115.700 -0.057 0.000 2.600 17 S HA 0.724 5.190 4.470 -0.006 0.000 0.300 17 S C -1.168 173.356 174.600 -0.126 0.000 1.087 17 S CA -0.386 57.758 58.200 -0.094 0.000 0.965 17 S CB 1.789 64.938 63.200 -0.087 0.000 1.089 17 S HN 0.574 nan 8.310 nan 0.000 0.496 18 L N 1.740 122.848 121.223 -0.192 0.000 2.545 18 L HA 0.576 4.913 4.340 -0.006 0.000 0.258 18 L C -1.090 175.613 176.870 -0.279 0.000 0.942 18 L CA -0.298 54.414 54.840 -0.215 0.000 0.855 18 L CB 1.960 43.877 42.059 -0.238 0.000 1.374 18 L HN 0.715 nan 8.230 nan 0.000 0.411 19 R N 4.442 124.809 120.500 -0.222 0.000 2.437 19 R HA 0.775 5.112 4.340 -0.006 0.000 0.310 19 R C -1.662 174.533 176.300 -0.175 0.000 0.955 19 R CA -0.600 55.370 56.100 -0.217 0.000 0.851 19 R CB 1.063 31.275 30.300 -0.147 0.000 1.161 19 R HN 0.721 nan 8.270 nan 0.000 0.446 20 L N 2.892 123.965 121.223 -0.250 0.000 2.360 20 L HA 0.520 4.856 4.340 -0.006 0.000 0.271 20 L C 0.139 177.057 176.870 0.080 0.000 1.057 20 L CA -0.821 53.919 54.840 -0.167 0.000 0.803 20 L CB 1.843 43.657 42.059 -0.409 0.000 1.207 20 L HN 0.761 nan 8.230 nan 0.000 0.445 21 S N 0.180 115.985 115.700 0.176 0.000 2.600 21 S HA 0.617 5.084 4.470 -0.006 0.000 0.300 21 S C -0.812 173.913 174.600 0.208 0.000 1.087 21 S CA -0.801 57.491 58.200 0.153 0.000 0.965 21 S CB 2.009 65.263 63.200 0.089 0.000 1.089 21 S HN 0.752 nan 8.310 nan 0.000 0.496 22 c N 2.462 121.087 118.600 0.040 0.000 2.660 22 c HA 0.781 5.347 4.570 -0.006 0.000 0.336 22 c C 0.228 174.243 174.090 -0.125 0.000 1.058 22 c CA -0.130 56.192 56.329 -0.012 0.000 1.368 22 c CB -0.696 41.726 42.510 -0.147 0.000 1.884 22 c HN 1.205 nan 8.230 nan 0.000 0.454 23 A N 4.762 127.518 122.820 -0.106 0.000 2.363 23 A HA 0.756 5.073 4.320 -0.006 0.000 0.270 23 A C 0.505 178.011 177.584 -0.131 0.000 1.121 23 A CA 0.394 52.338 52.037 -0.155 0.000 0.800 23 A CB 0.455 19.386 19.000 -0.116 0.000 1.052 23 A HN 1.418 nan 8.150 nan 0.000 0.493 24 T N -0.488 113.939 114.554 -0.212 0.000 2.907 24 T HA 0.830 5.176 4.350 -0.006 0.000 0.292 24 T C -0.350 174.184 174.700 -0.277 0.000 1.043 24 T CA 0.054 62.054 62.100 -0.166 0.000 1.003 24 T CB 1.535 70.356 68.868 -0.080 0.000 1.084 24 T HN 1.848 nan 8.240 nan 0.000 0.483 25 S N -0.370 115.190 115.700 -0.233 0.000 2.588 25 S HA 0.737 5.203 4.470 -0.006 0.000 0.269 25 S C 0.585 175.075 174.600 -0.184 0.000 1.157 25 S CA -0.150 57.895 58.200 -0.259 0.000 0.824 25 S CB 1.013 64.120 63.200 -0.155 0.000 1.126 25 S HN 2.485 nan 8.310 nan 0.000 0.464 26 G N 0.126 108.831 108.800 -0.159 0.000 2.176 26 G HA2 0.015 3.971 3.960 -0.006 0.000 0.232 26 G HA3 0.015 3.971 3.960 -0.006 0.000 0.232 26 G C -0.254 174.710 174.900 0.107 0.000 0.986 26 G CA 0.345 45.432 45.100 -0.023 0.000 0.643 26 G HN 2.040 nan 8.290 nan 0.000 0.522 27 F N -1.924 118.006 119.950 -0.033 0.000 2.713 27 F HA 0.715 5.239 4.527 -0.006 0.000 0.311 27 F C -0.164 175.711 175.800 0.125 0.000 1.141 27 F CA -0.917 57.100 58.000 0.029 0.000 0.939 27 F CB 0.562 39.521 39.000 -0.069 0.000 1.325 27 F HN -0.011 nan 8.300 nan 0.000 0.453 28 T N 3.366 118.138 114.554 0.363 0.000 2.978 28 T HA 0.072 4.418 4.350 -0.006 0.000 0.278 28 T C 0.746 175.707 174.700 0.436 0.000 0.945 28 T CA 0.047 62.313 62.100 0.277 0.000 1.070 28 T CB -0.507 68.505 68.868 0.240 0.000 0.948 28 T HN 0.595 nan 8.240 nan 0.000 0.617 29 F N 3.774 123.720 119.950 -0.007 0.000 2.087 29 F HA -0.242 4.281 4.527 -0.006 0.000 0.299 29 F C 2.585 178.569 175.800 0.308 0.000 1.100 29 F CA 2.214 60.263 58.000 0.081 0.000 1.226 29 F CB -0.563 38.347 39.000 -0.149 0.000 0.983 29 F HN 0.573 nan 8.300 nan 0.000 0.479 30 T N -3.247 111.464 114.554 0.261 0.000 3.072 30 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 30 T C 1.460 176.219 174.700 0.098 0.000 1.127 30 T CA 1.118 63.334 62.100 0.194 0.000 1.107 30 T CB -0.534 68.502 68.868 0.279 0.000 0.910 30 T HN 0.186 nan 8.240 nan 0.000 0.513 31 D N 0.228 120.693 120.400 0.108 0.000 2.312 31 D HA 0.089 4.725 4.640 -0.006 0.000 0.211 31 D C -0.460 175.682 176.300 -0.263 0.000 0.964 31 D CA 0.726 54.669 54.000 -0.094 0.000 0.877 31 D CB -0.055 40.647 40.800 -0.163 0.000 0.924 31 D HN 0.522 nan 8.370 nan 0.000 0.515 32 Y N -0.641 119.677 120.300 0.029 0.000 2.409 32 Y HA 0.252 4.798 4.550 -0.006 0.000 0.343 32 Y C -0.050 175.870 175.900 0.034 0.000 0.973 32 Y CA -1.256 56.863 58.100 0.030 0.000 1.064 32 Y CB 0.923 39.398 38.460 0.025 0.000 1.207 32 Y HN -0.220 nan 8.280 nan 0.000 0.452 33 Y N 2.964 123.252 120.300 -0.021 0.000 2.457 33 Y HA 0.234 4.780 4.550 -0.006 0.000 0.341 33 Y C 0.177 176.053 175.900 -0.040 0.000 1.240 33 Y CA -0.580 57.461 58.100 -0.098 0.000 1.437 33 Y CB 0.402 38.723 38.460 -0.232 0.000 1.328 33 Y HN 0.322 nan 8.280 nan 0.000 0.588 34 M N 1.482 121.154 119.600 0.120 0.000 2.393 34 M HA 0.328 4.805 4.480 -0.006 0.000 0.299 34 M C -0.677 175.694 176.300 0.120 0.000 1.103 34 M CA -0.655 54.674 55.300 0.047 0.000 0.910 34 M CB 2.129 34.722 32.600 -0.011 0.000 1.659 34 M HN 0.483 nan 8.290 nan 0.000 0.445 35 S N 1.154 116.879 115.700 0.042 0.000 2.578 35 S HA 0.717 5.183 4.470 -0.006 0.000 0.301 35 S C -1.542 172.985 174.600 -0.122 0.000 1.091 35 S CA -0.524 57.769 58.200 0.155 0.000 1.032 35 S CB 1.362 64.783 63.200 0.369 0.000 1.064 35 S HN 0.576 nan 8.310 nan 0.000 0.508 36 W N 1.168 122.483 121.300 0.024 0.000 2.606 36 W HA 0.685 5.342 4.660 -0.006 0.000 0.332 36 W C -0.914 175.607 176.519 0.002 0.000 1.052 36 W CA -0.488 56.888 57.345 0.051 0.000 1.223 36 W CB 1.264 30.786 29.460 0.104 0.000 1.383 36 W HN 0.272 nan 8.180 nan 0.000 0.524 37 V N 3.515 123.676 119.914 0.410 0.000 2.841 37 V HA 0.610 4.726 4.120 -0.006 0.000 0.310 37 V C -0.306 176.003 176.094 0.358 0.000 1.090 37 V CA -1.336 61.182 62.300 0.363 0.000 0.930 37 V CB 1.932 34.033 31.823 0.462 0.000 1.014 37 V HN 0.618 nan 8.190 nan 0.000 0.425 38 R N 2.757 123.347 120.500 0.151 0.000 2.892 38 R HA 0.854 5.190 4.340 -0.006 0.000 0.265 38 R C -1.093 175.222 176.300 0.025 0.000 1.025 38 R CA -0.947 55.073 56.100 -0.133 0.000 0.982 38 R CB 2.317 32.184 30.300 -0.722 0.000 1.185 38 R HN 0.631 nan 8.270 nan 0.000 0.484 39 Q N 1.476 121.259 119.800 -0.029 0.000 2.374 39 Q HA 0.379 4.715 4.340 -0.006 0.000 0.250 39 Q C -2.659 173.350 176.000 0.015 0.000 0.918 39 Q CA -2.097 53.743 55.803 0.063 0.000 0.778 39 Q CB 2.600 31.455 28.738 0.194 0.000 1.328 39 Q HN 0.461 nan 8.270 nan 0.000 0.445 40 P HA 0.124 nan 4.420 nan 0.000 0.269 40 P C -2.570 174.760 177.300 0.051 0.000 1.215 40 P CA -0.977 62.145 63.100 0.037 0.000 0.780 40 P CB 0.059 31.788 31.700 0.047 0.000 0.898 41 P HA -0.009 nan 4.420 nan 0.000 0.261 41 P C 0.989 178.325 177.300 0.060 0.000 1.183 41 P CA 1.488 64.623 63.100 0.060 0.000 0.761 41 P CB -0.232 31.510 31.700 0.070 0.000 0.785 42 G N 1.478 110.311 108.800 0.056 0.000 2.155 42 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.257 42 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.257 42 G C 0.276 175.202 174.900 0.045 0.000 0.983 42 G CA 0.214 45.344 45.100 0.050 0.000 0.676 42 G HN 0.491 nan 8.290 nan 0.000 0.528 43 K N -0.419 120.010 120.400 0.048 0.000 2.279 43 K HA 0.877 5.194 4.320 -0.006 0.000 0.238 43 K C 0.599 177.228 176.600 0.047 0.000 1.084 43 K CA -0.107 56.207 56.287 0.045 0.000 0.885 43 K CB 0.897 33.425 32.500 0.047 0.000 1.319 43 K HN 0.621 nan 8.250 nan 0.000 0.494 44 A N 0.650 123.498 122.820 0.047 0.000 2.313 44 A HA 0.444 4.761 4.320 -0.006 0.000 0.261 44 A C 0.054 177.683 177.584 0.075 0.000 1.090 44 A CA -0.444 51.624 52.037 0.051 0.000 0.807 44 A CB -0.138 18.891 19.000 0.049 0.000 1.055 44 A HN 0.525 nan 8.150 nan 0.000 0.492 45 L N 0.738 122.014 121.223 0.088 0.000 2.456 45 L HA 0.242 4.579 4.340 -0.006 0.000 0.272 45 L C 0.703 177.670 176.870 0.162 0.000 1.189 45 L CA 0.343 55.270 54.840 0.145 0.000 0.846 45 L CB 0.380 42.533 42.059 0.157 0.000 1.111 45 L HN 0.837 nan 8.230 nan 0.000 0.475 46 E N 2.679 122.990 120.200 0.186 0.000 2.218 46 E HA 0.126 4.473 4.350 -0.006 0.000 0.263 46 E C -1.460 175.300 176.600 0.267 0.000 0.879 46 E CA -0.818 55.698 56.400 0.194 0.000 0.762 46 E CB 1.105 30.877 29.700 0.120 0.000 1.166 46 E HN 0.474 nan 8.360 nan 0.000 0.415 47 W N 6.409 127.788 121.300 0.132 0.000 2.253 47 W HA 0.173 4.830 4.660 -0.006 0.000 0.322 47 W C -0.342 176.263 176.519 0.143 0.000 1.342 47 W CA -0.021 57.410 57.345 0.144 0.000 1.218 47 W CB 0.610 30.132 29.460 0.104 0.000 1.205 47 W HN 0.680 nan 8.180 nan 0.000 0.551 48 L N 4.995 125.864 121.223 -0.590 0.000 2.467 48 L HA 0.514 4.850 4.340 -0.006 0.000 0.213 48 L C 1.207 177.505 176.870 -0.954 0.000 1.053 48 L CA 0.540 55.094 54.840 -0.476 0.000 0.847 48 L CB -0.425 41.631 42.059 -0.005 0.000 1.075 48 L HN 0.630 nan 8.230 nan 0.000 0.479 49 G N -0.259 107.593 108.800 -1.579 0.000 2.338 49 G HA2 0.396 4.352 3.960 -0.006 0.000 0.295 49 G HA3 0.396 4.352 3.960 -0.006 0.000 0.295 49 G C -1.985 172.672 174.900 -0.407 0.000 1.461 49 G CA -0.477 43.912 45.100 -1.187 0.000 0.817 49 G HN -0.096 nan 8.290 nan 0.000 0.556 50 F N -0.844 119.097 119.950 -0.015 0.000 2.629 50 F HA 0.912 5.435 4.527 -0.006 0.000 0.316 50 F C -1.016 174.797 175.800 0.022 0.000 1.081 50 F CA -2.565 55.537 58.000 0.170 0.000 0.954 50 F CB 1.323 40.581 39.000 0.430 0.000 1.337 50 F HN 0.653 nan 8.300 nan 0.000 0.474 51 I N 0.531 121.346 120.570 0.409 0.000 2.846 51 I HA 0.572 4.739 4.170 -0.006 0.000 0.307 51 I C 1.305 177.369 176.117 -0.088 0.000 1.053 51 I CA -0.690 60.732 61.300 0.203 0.000 1.050 51 I CB 2.142 40.250 38.000 0.180 0.000 1.239 51 I HN 1.054 nan 8.210 nan 0.000 0.439 52 G N 4.506 113.131 108.800 -0.291 0.000 2.798 52 G HA2 -0.338 3.619 3.960 -0.006 0.000 0.353 52 G HA3 -0.338 3.619 3.960 -0.006 0.000 0.353 52 G C 0.408 175.270 174.900 -0.064 0.000 0.847 52 G CA 1.374 46.360 45.100 -0.190 0.000 0.674 52 G HN 0.829 nan 8.290 nan 0.000 0.583 53 Y N -1.501 118.754 120.300 -0.076 0.000 3.825 53 Y HA -0.274 4.273 4.550 -0.006 0.000 0.221 53 Y C 1.718 177.601 175.900 -0.028 0.000 1.195 53 Y CA 0.793 58.853 58.100 -0.068 0.000 1.699 53 Y CB -2.843 35.613 38.460 -0.007 0.000 1.531 53 Y HN 0.686 nan 8.280 nan 0.000 0.640 54 T N -1.988 112.608 114.554 0.070 0.000 2.868 54 T HA 0.579 4.925 4.350 -0.006 0.000 0.292 54 T C 0.637 175.409 174.700 0.120 0.000 1.028 54 T CA -0.172 61.986 62.100 0.096 0.000 1.059 54 T CB 2.192 71.105 68.868 0.076 0.000 0.991 54 T HN 0.424 nan 8.240 nan 0.000 0.531 55 T N -0.517 114.112 114.554 0.124 0.000 2.918 55 T HA 0.724 5.071 4.350 -0.006 0.000 0.286 55 T C -0.978 173.673 174.700 -0.082 0.000 1.026 55 T CA -0.992 61.128 62.100 0.034 0.000 1.031 55 T CB 1.771 70.633 68.868 -0.010 0.000 1.046 55 T HN 0.670 nan 8.240 nan 0.000 0.479 56 E N 0.621 120.585 120.200 -0.392 0.000 2.408 56 E HA 0.491 4.838 4.350 -0.006 0.000 0.275 56 E C -1.637 174.489 176.600 -0.789 0.000 0.935 56 E CA -0.602 55.531 56.400 -0.445 0.000 0.775 56 E CB 2.389 31.828 29.700 -0.436 0.000 1.277 56 E HN 0.779 nan 8.360 nan 0.000 0.455 57 Y N -0.496 119.764 120.300 -0.066 0.000 2.534 57 Y HA 0.221 4.767 4.550 -0.006 0.000 0.345 57 Y C 0.470 176.348 175.900 -0.037 0.000 1.031 57 Y CA -0.969 57.044 58.100 -0.145 0.000 1.022 57 Y CB 1.840 40.246 38.460 -0.091 0.000 1.292 57 Y HN 0.423 nan 8.280 nan 0.000 0.459 58 S N 1.462 117.189 115.700 0.045 0.000 2.568 58 S HA 0.094 4.560 4.470 -0.006 0.000 0.282 58 S C -2.122 172.529 174.600 0.084 0.000 1.338 58 S CA -0.831 57.464 58.200 0.158 0.000 1.045 58 S CB 1.040 64.307 63.200 0.112 0.000 0.873 58 S HN 0.484 nan 8.310 nan 0.000 0.516 59 P HA -0.133 nan 4.420 nan 0.000 0.218 59 P C 1.733 179.017 177.300 -0.027 0.000 1.146 59 P CA 1.564 64.680 63.100 0.027 0.000 0.813 59 P CB -0.251 31.470 31.700 0.035 0.000 0.778 60 S N -1.112 114.568 115.700 -0.033 0.000 2.442 60 S HA -0.102 4.365 4.470 -0.006 0.000 0.236 60 S C 1.583 176.058 174.600 -0.208 0.000 1.007 60 S CA 1.539 59.687 58.200 -0.087 0.000 0.965 60 S CB -1.323 61.843 63.200 -0.058 0.000 0.773 60 S HN 0.198 nan 8.310 nan 0.000 0.504 61 V N -3.431 116.326 119.914 -0.260 0.000 3.411 61 V HA 0.448 4.565 4.120 -0.006 0.000 0.287 61 V C 0.336 176.207 176.094 -0.371 0.000 1.543 61 V CA -0.596 61.398 62.300 -0.510 0.000 1.028 61 V CB -0.651 30.632 31.823 -0.901 0.000 0.840 61 V HN 0.271 nan 8.190 nan 0.000 0.435 62 K N 1.640 121.916 120.400 -0.206 0.000 2.511 62 K HA 0.338 4.655 4.320 -0.006 0.000 0.280 62 K C 1.359 177.824 176.600 -0.226 0.000 1.008 62 K CA 1.479 57.635 56.287 -0.217 0.000 1.050 62 K CB 0.136 32.615 32.500 -0.035 0.000 0.889 62 K HN 0.950 nan 8.250 nan 0.000 0.484 63 G N 3.416 112.045 108.800 -0.286 0.000 2.217 63 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.246 63 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.246 63 G C 0.878 175.689 174.900 -0.148 0.000 0.990 63 G CA 0.556 45.548 45.100 -0.180 0.000 0.627 63 G HN 0.712 nan 8.290 nan 0.000 0.522 64 R N -1.579 118.820 120.500 -0.168 0.000 2.383 64 R HA 0.469 4.805 4.340 -0.006 0.000 0.205 64 R C -0.018 176.402 176.300 0.201 0.000 0.875 64 R CA 0.009 56.088 56.100 -0.034 0.000 1.039 64 R CB 0.352 30.595 30.300 -0.094 0.000 1.267 64 R HN 0.153 nan 8.270 nan 0.000 0.635 65 F N 0.595 120.401 119.950 -0.241 0.000 2.458 65 F HA 0.473 4.996 4.527 -0.006 0.000 0.330 65 F C -0.115 175.504 175.800 -0.302 0.000 1.082 65 F CA -0.942 56.930 58.000 -0.215 0.000 0.995 65 F CB 2.084 41.003 39.000 -0.134 0.000 1.170 65 F HN -0.241 nan 8.300 nan 0.000 0.478 66 T N 4.133 118.710 114.554 0.039 0.000 2.848 66 T HA 0.644 4.990 4.350 -0.006 0.000 0.285 66 T C -0.287 174.547 174.700 0.224 0.000 0.995 66 T CA -0.436 61.732 62.100 0.113 0.000 0.970 66 T CB 1.523 70.418 68.868 0.044 0.000 0.976 66 T HN 0.244 nan 8.240 nan 0.000 0.441 67 I N 3.010 123.827 120.570 0.412 0.000 2.412 67 I HA 0.587 4.753 4.170 -0.006 0.000 0.296 67 I C 0.475 176.772 176.117 0.301 0.000 0.987 67 I CA -0.404 61.104 61.300 0.346 0.000 1.180 67 I CB 1.650 39.879 38.000 0.382 0.000 1.340 67 I HN 0.749 nan 8.210 nan 0.000 0.455 68 S N 6.152 122.046 115.700 0.323 0.000 2.697 68 S HA 0.840 5.306 4.470 -0.006 0.000 0.289 68 S C -0.877 173.941 174.600 0.363 0.000 1.149 68 S CA -1.022 57.348 58.200 0.283 0.000 0.850 68 S CB 2.539 65.862 63.200 0.206 0.000 1.151 68 S HN 0.768 nan 8.310 nan 0.000 0.491 69 R N 0.024 120.693 120.500 0.283 0.000 2.668 69 R HA 0.584 4.921 4.340 -0.006 0.000 0.272 69 R C -2.245 174.186 176.300 0.218 0.000 1.019 69 R CA -0.655 55.626 56.100 0.301 0.000 0.894 69 R CB 1.439 31.915 30.300 0.293 0.000 1.228 69 R HN 0.587 nan 8.270 nan 0.000 0.460 70 D N 1.724 122.247 120.400 0.205 0.000 2.454 70 D HA 0.201 4.837 4.640 -0.006 0.000 0.225 70 D C -0.406 175.906 176.300 0.019 0.000 1.081 70 D CA -0.507 53.551 54.000 0.097 0.000 0.864 70 D CB 0.993 41.868 40.800 0.126 0.000 1.040 70 D HN 0.693 nan 8.370 nan 0.000 0.517 71 N N 1.044 119.777 118.700 0.055 0.000 2.515 71 N HA -0.048 4.688 4.740 -0.006 0.000 0.185 71 N C 1.267 176.805 175.510 0.047 0.000 1.109 71 N CA 0.190 53.317 53.050 0.128 0.000 0.903 71 N CB 0.443 38.963 38.487 0.055 0.000 0.969 71 N HN 0.167 nan 8.380 nan 0.000 0.450 72 S N 0.445 116.139 115.700 -0.010 0.000 2.406 72 S HA 0.019 4.486 4.470 -0.006 0.000 0.224 72 S C 1.475 176.028 174.600 -0.079 0.000 1.030 72 S CA 0.732 58.917 58.200 -0.025 0.000 0.958 72 S CB 0.170 63.361 63.200 -0.014 0.000 0.811 72 S HN 0.371 nan 8.310 nan 0.000 0.489 73 Q N 0.254 119.974 119.800 -0.133 0.000 2.217 73 Q HA 0.316 4.652 4.340 -0.006 0.000 0.217 73 Q C -0.392 175.389 176.000 -0.364 0.000 0.844 73 Q CA -0.056 55.636 55.803 -0.186 0.000 0.957 73 Q CB 0.698 29.360 28.738 -0.126 0.000 1.127 73 Q HN 0.302 nan 8.270 nan 0.000 0.503 74 S N 0.734 116.080 115.700 -0.591 0.000 3.783 74 S HA -0.146 4.321 4.470 -0.006 0.000 0.360 74 S C -0.179 173.659 174.600 -1.269 0.000 1.006 74 S CA 0.423 57.815 58.200 -1.346 0.000 1.115 74 S CB -1.718 60.948 63.200 -0.889 0.000 0.893 74 S HN 0.372 nan 8.310 nan 0.000 0.475 75 I N 0.901 120.952 120.570 -0.865 0.000 2.474 75 I HA 0.640 4.807 4.170 -0.006 0.000 0.294 75 I C -0.130 175.745 176.117 -0.402 0.000 1.005 75 I CA -0.919 60.042 61.300 -0.566 0.000 1.113 75 I CB 1.637 39.358 38.000 -0.465 0.000 1.289 75 I HN 0.217 nan 8.210 nan 0.000 0.436 76 L N 6.956 128.019 121.223 -0.268 0.000 2.325 76 L HA 0.576 4.912 4.340 -0.006 0.000 0.278 76 L C -1.554 175.286 176.870 -0.050 0.000 1.023 76 L CA -0.085 54.771 54.840 0.027 0.000 0.811 76 L CB 1.075 43.217 42.059 0.138 0.000 1.249 76 L HN 0.317 nan 8.230 nan 0.000 0.431 77 Y N 4.467 125.033 120.300 0.444 0.000 2.524 77 Y HA 0.699 5.245 4.550 -0.006 0.000 0.344 77 Y C -0.880 175.146 175.900 0.210 0.000 1.012 77 Y CA -0.803 57.486 58.100 0.314 0.000 1.068 77 Y CB 2.052 40.587 38.460 0.125 0.000 1.249 77 Y HN 0.530 nan 8.280 nan 0.000 0.468 78 L N 2.925 124.086 121.223 -0.103 0.000 2.406 78 L HA 0.509 4.846 4.340 -0.006 0.000 0.270 78 L C -1.144 175.468 176.870 -0.430 0.000 0.982 78 L CA -0.666 53.842 54.840 -0.553 0.000 0.843 78 L CB 1.564 42.692 42.059 -1.551 0.000 1.225 78 L HN 0.653 nan 8.230 nan 0.000 0.412 79 Q N 5.032 124.666 119.800 -0.277 0.000 2.296 79 Q HA 0.595 4.931 4.340 -0.006 0.000 0.257 79 Q C -1.366 174.387 176.000 -0.411 0.000 0.942 79 Q CA 0.218 55.853 55.803 -0.279 0.000 0.939 79 Q CB 1.067 29.717 28.738 -0.146 0.000 1.198 79 Q HN 0.700 nan 8.270 nan 0.000 0.429 80 M N 3.860 123.131 119.600 -0.548 0.000 2.268 80 M HA 0.454 4.931 4.480 -0.006 0.000 0.344 80 M C -0.701 175.445 176.300 -0.257 0.000 1.106 80 M CA -0.564 54.306 55.300 -0.717 0.000 1.010 80 M CB 1.553 33.487 32.600 -1.109 0.000 1.649 80 M HN 0.489 nan 8.290 nan 0.000 0.443 81 N N 5.533 124.221 118.700 -0.019 0.000 2.851 81 N HA 0.558 5.294 4.740 -0.006 0.000 0.248 81 N C -1.534 174.023 175.510 0.078 0.000 1.221 81 N CA -0.080 52.978 53.050 0.014 0.000 0.847 81 N CB 1.466 39.958 38.487 0.009 0.000 1.150 81 N HN 0.588 nan 8.380 nan 0.000 0.507 82 L N 0.867 122.126 121.223 0.061 0.000 2.434 82 L HA 0.576 4.912 4.340 -0.006 0.000 0.260 82 L C -0.395 176.519 176.870 0.074 0.000 0.983 82 L CA -0.754 54.136 54.840 0.085 0.000 0.820 82 L CB 2.419 44.501 42.059 0.037 0.000 1.361 82 L HN 0.084 nan 8.230 nan 0.000 0.410 83 R N 0.485 121.041 120.500 0.093 0.000 2.888 83 R HA 0.574 4.910 4.340 -0.006 0.000 0.264 83 R C 0.475 176.828 176.300 0.088 0.000 1.045 83 R CA -0.266 55.879 56.100 0.074 0.000 0.962 83 R CB 1.638 31.972 30.300 0.057 0.000 1.210 83 R HN 0.739 nan 8.270 nan 0.000 0.479 84 A N 0.650 123.516 122.820 0.076 0.000 1.986 84 A HA -0.208 4.108 4.320 -0.006 0.000 0.220 84 A C 1.660 179.302 177.584 0.095 0.000 1.171 84 A CA 2.014 54.103 52.037 0.086 0.000 0.640 84 A CB -0.416 18.628 19.000 0.072 0.000 0.811 84 A HN 0.772 nan 8.150 nan 0.000 0.451 85 E N 0.002 120.253 120.200 0.084 0.000 2.265 85 E HA -0.210 4.136 4.350 -0.006 0.000 0.196 85 E C 0.421 177.092 176.600 0.118 0.000 0.996 85 E CA 1.255 57.704 56.400 0.083 0.000 0.832 85 E CB -0.215 29.520 29.700 0.057 0.000 0.756 85 E HN 0.593 nan 8.360 nan 0.000 0.491 86 D N 0.467 120.965 120.400 0.162 0.000 2.355 86 D HA -0.000 4.636 4.640 -0.006 0.000 0.218 86 D C 0.114 176.584 176.300 0.285 0.000 1.004 86 D CA 0.216 54.379 54.000 0.271 0.000 0.880 86 D CB 0.163 41.154 40.800 0.319 0.000 0.911 86 D HN -0.064 nan 8.370 nan 0.000 0.528 87 S N 0.636 116.450 115.700 0.190 0.000 2.515 87 S HA 0.438 4.904 4.470 -0.006 0.000 0.285 87 S C 0.290 174.984 174.600 0.156 0.000 1.265 87 S CA -0.240 58.065 58.200 0.175 0.000 1.079 87 S CB 0.869 64.151 63.200 0.137 0.000 0.877 87 S HN 0.358 nan 8.310 nan 0.000 0.493 88 A N 3.270 126.199 122.820 0.181 0.000 2.522 88 A HA 0.574 4.890 4.320 -0.006 0.000 0.294 88 A C -0.494 177.131 177.584 0.068 0.000 1.001 88 A CA -0.974 51.096 52.037 0.056 0.000 0.642 88 A CB 0.442 19.363 19.000 -0.131 0.000 1.326 88 A HN 0.493 nan 8.150 nan 0.000 0.435 89 T N 1.599 116.122 114.554 -0.052 0.000 2.832 89 T HA 0.528 4.875 4.350 -0.006 0.000 0.296 89 T C -1.103 173.448 174.700 -0.248 0.000 0.968 89 T CA 0.827 62.857 62.100 -0.116 0.000 1.107 89 T CB -0.209 68.528 68.868 -0.218 0.000 0.916 89 T HN 0.326 nan 8.240 nan 0.000 0.517 90 Y N 2.301 122.516 120.300 -0.142 0.000 2.331 90 Y HA 0.462 5.009 4.550 -0.006 0.000 0.338 90 Y C -0.431 175.508 175.900 0.066 0.000 0.992 90 Y CA -1.046 57.087 58.100 0.055 0.000 1.121 90 Y CB 0.877 39.394 38.460 0.095 0.000 1.184 90 Y HN 0.567 nan 8.280 nan 0.000 0.469 91 Y N 1.883 122.477 120.300 0.490 0.000 2.377 91 Y HA 0.505 5.052 4.550 -0.006 0.000 0.339 91 Y C 0.176 176.186 175.900 0.183 0.000 1.011 91 Y CA -1.500 56.826 58.100 0.378 0.000 1.093 91 Y CB 1.200 39.943 38.460 0.471 0.000 1.201 91 Y HN 0.692 nan 8.280 nan 0.000 0.455 92 c N 0.908 119.483 118.600 -0.042 0.000 2.370 92 c HA 0.987 5.554 4.570 -0.006 0.000 0.354 92 c C 0.128 174.024 174.090 -0.324 0.000 1.218 92 c CA -0.807 55.175 56.329 -0.578 0.000 2.154 92 c CB -0.009 41.939 42.510 -0.936 0.000 2.391 92 c HN 0.985 nan 8.230 nan 0.000 0.540 93 A N 2.872 125.412 122.820 -0.468 0.000 2.422 93 A HA 0.745 5.061 4.320 -0.006 0.000 0.302 93 A C -0.334 177.017 177.584 -0.389 0.000 1.041 93 A CA -0.644 51.031 52.037 -0.604 0.000 0.708 93 A CB 0.867 19.140 19.000 -1.211 0.000 1.257 93 A HN 1.007 nan 8.150 nan 0.000 0.414 94 R N 1.403 121.700 120.500 -0.338 0.000 2.537 94 R HA 0.245 4.581 4.340 -0.006 0.000 0.280 94 R C -0.734 175.427 176.300 -0.231 0.000 1.058 94 R CA 0.152 56.063 56.100 -0.314 0.000 1.057 94 R CB 0.461 30.428 30.300 -0.555 0.000 0.973 94 R HN 0.880 nan 8.270 nan 0.000 0.438 95 D N 0.464 120.820 120.400 -0.073 0.000 2.707 95 D HA 0.085 4.721 4.640 -0.006 0.000 0.223 95 D C -0.728 175.611 176.300 0.064 0.000 1.208 95 D CA -0.481 53.515 54.000 -0.007 0.000 1.081 95 D CB 0.551 41.397 40.800 0.076 0.000 1.216 95 D HN 0.573 nan 8.370 nan 0.000 0.633 96 H N 0.263 119.170 119.070 -0.271 0.000 2.871 96 H HA 0.011 4.563 4.556 -0.006 0.000 0.355 96 H C -0.101 174.998 175.328 -0.382 0.000 1.092 96 H CA 0.497 56.241 56.048 -0.508 0.000 1.420 96 H CB 0.828 29.877 29.762 -1.189 0.000 1.400 96 H HN 0.326 nan 8.280 nan 0.000 0.604 97 D N 2.228 122.212 120.400 -0.693 0.000 2.501 97 D HA 0.131 4.767 4.640 -0.006 0.000 0.224 97 D C 1.295 177.187 176.300 -0.680 0.000 1.202 97 D CA 0.360 53.939 54.000 -0.703 0.000 0.829 97 D CB 0.393 40.724 40.800 -0.783 0.000 1.023 97 D HN 0.878 nan 8.370 nan 0.000 0.499 98 G N 0.030 108.100 108.800 -1.216 0.000 2.213 98 G HA2 -0.383 3.574 3.960 -0.006 0.000 0.236 98 G HA3 -0.383 3.574 3.960 -0.006 0.000 0.236 98 G C 0.437 175.089 174.900 -0.414 0.000 0.991 98 G CA 0.401 45.079 45.100 -0.705 0.000 0.629 98 G HN 0.396 nan 8.290 nan 0.000 0.517 99 Y N -0.592 119.348 120.300 -0.600 0.000 2.723 99 Y HA 0.509 5.056 4.550 -0.006 0.000 0.272 99 Y C 0.481 176.330 175.900 -0.084 0.000 1.142 99 Y CA 0.579 58.548 58.100 -0.218 0.000 1.217 99 Y CB 0.922 39.282 38.460 -0.166 0.000 1.391 99 Y HN 0.689 nan 8.280 nan 0.000 0.479 100 Y N -2.211 118.027 120.300 -0.104 0.000 2.559 100 Y HA 0.006 4.553 4.550 -0.006 0.000 0.227 100 Y C -1.542 174.323 175.900 -0.059 0.000 1.746 100 Y CA -0.611 57.485 58.100 -0.006 0.000 1.422 100 Y CB -1.447 36.936 38.460 -0.128 0.000 2.032 100 Y HN 0.116 nan 8.280 nan 0.000 0.284 101 W N 1.264 122.618 121.300 0.090 0.000 2.936 101 W HA 0.691 5.347 4.660 -0.006 0.000 0.338 101 W C 0.482 177.058 176.519 0.095 0.000 1.121 101 W CA -0.596 56.774 57.345 0.041 0.000 1.209 101 W CB 1.688 31.110 29.460 -0.063 0.000 1.420 101 W HN 0.792 nan 8.180 nan 0.000 0.516 102 G N 1.215 110.224 108.800 0.348 0.000 2.653 102 G HA2 0.226 4.182 3.960 -0.006 0.000 0.265 102 G HA3 0.226 4.182 3.960 -0.006 0.000 0.265 102 G C 0.696 175.828 174.900 0.388 0.000 1.237 102 G CA -0.281 44.992 45.100 0.290 0.000 0.946 102 G HN 0.513 nan 8.290 nan 0.000 0.522 103 Q N -0.322 119.639 119.800 0.269 0.000 2.435 103 Q HA 0.224 4.560 4.340 -0.006 0.000 0.207 103 Q C 0.880 177.033 176.000 0.256 0.000 0.956 103 Q CA 1.043 56.996 55.803 0.251 0.000 0.917 103 Q CB -0.472 28.348 28.738 0.137 0.000 0.997 103 Q HN 1.864 nan 8.270 nan 0.000 0.497 104 G N 0.237 109.146 108.800 0.181 0.000 2.705 104 G HA2 -0.165 3.791 3.960 -0.006 0.000 0.686 104 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.686 104 G C -1.098 173.769 174.900 -0.055 0.000 1.285 104 G CA -0.120 44.880 45.100 -0.167 0.000 0.800 104 G HN 0.355 nan 8.290 nan 0.000 0.611 105 T N 0.732 115.270 114.554 -0.027 0.000 2.841 105 T HA 0.558 4.904 4.350 -0.006 0.000 0.285 105 T C -0.239 174.480 174.700 0.032 0.000 0.991 105 T CA -0.463 61.648 62.100 0.017 0.000 0.966 105 T CB 1.096 69.995 68.868 0.051 0.000 0.962 105 T HN 1.337 nan 8.240 nan 0.000 0.438 106 L N 6.718 127.942 121.223 0.002 0.000 2.319 106 L HA 0.638 4.975 4.340 -0.006 0.000 0.280 106 L C -0.757 176.126 176.870 0.021 0.000 1.099 106 L CA 0.050 54.903 54.840 0.021 0.000 0.828 106 L CB 0.852 42.898 42.059 -0.023 0.000 1.150 106 L HN 0.451 nan 8.230 nan 0.000 0.442 107 V N 4.367 124.334 119.914 0.088 0.000 2.459 107 V HA 0.528 4.644 4.120 -0.006 0.000 0.295 107 V C -0.015 176.116 176.094 0.061 0.000 1.029 107 V CA -0.473 61.845 62.300 0.031 0.000 0.874 107 V CB 1.777 33.587 31.823 -0.022 0.000 0.985 107 V HN 0.844 nan 8.190 nan 0.000 0.438 108 T N 4.280 118.846 114.554 0.020 0.000 2.809 108 T HA 0.481 4.827 4.350 -0.006 0.000 0.284 108 T C -0.439 174.308 174.700 0.078 0.000 0.992 108 T CA -0.368 61.762 62.100 0.050 0.000 0.957 108 T CB 1.513 70.367 68.868 -0.023 0.000 0.942 108 T HN 0.321 nan 8.240 nan 0.000 0.439 109 V N 3.414 123.395 119.914 0.111 0.000 2.333 109 V HA 0.763 4.879 4.120 -0.006 0.000 0.274 109 V C 0.156 176.335 176.094 0.141 0.000 1.028 109 V CA -0.325 62.038 62.300 0.105 0.000 0.851 109 V CB 0.865 32.743 31.823 0.092 0.000 1.000 109 V HN 0.936 nan 8.190 nan 0.000 0.456 110 S N 3.410 119.202 115.700 0.153 0.000 2.567 110 S HA 0.665 5.131 4.470 -0.006 0.000 0.270 110 S C 0.505 175.178 174.600 0.121 0.000 1.152 110 S CA 0.266 58.568 58.200 0.169 0.000 0.835 110 S CB 1.947 65.351 63.200 0.341 0.000 1.115 110 S HN 0.888 nan 8.310 nan 0.000 0.459 111 A N 1.744 124.598 122.820 0.058 0.000 2.178 111 A HA 0.679 4.996 4.320 -0.006 0.000 0.211 111 A C 1.161 178.749 177.584 0.007 0.000 1.157 111 A CA 0.795 52.848 52.037 0.027 0.000 0.780 111 A CB -0.806 18.194 19.000 0.000 0.000 0.828 111 A HN 1.417 nan 8.150 nan 0.000 0.476 112 A N 0.654 123.450 122.820 -0.040 0.000 2.445 112 A HA 0.402 4.718 4.320 -0.006 0.000 0.242 112 A C 0.452 178.056 177.584 0.033 0.000 1.075 112 A CA -0.122 51.823 52.037 -0.154 0.000 0.777 112 A CB 0.167 18.780 19.000 -0.644 0.000 1.013 112 A HN 0.436 nan 8.150 nan 0.000 0.493 113 K N 0.555 120.973 120.400 0.029 0.000 2.138 113 K HA 0.274 4.590 4.320 -0.006 0.000 0.251 113 K C -0.067 176.680 176.600 0.245 0.000 1.015 113 K CA -0.117 56.239 56.287 0.115 0.000 0.917 113 K CB 0.535 33.074 32.500 0.067 0.000 1.021 113 K HN 0.709 nan 8.250 nan 0.000 0.485 114 T N 1.934 116.626 114.554 0.231 0.000 2.834 114 T HA 0.104 4.450 4.350 -0.006 0.000 0.298 114 T C -0.204 174.647 174.700 0.252 0.000 0.966 114 T CA 0.158 62.426 62.100 0.281 0.000 1.141 114 T CB 0.432 69.408 68.868 0.180 0.000 0.905 114 T HN 0.371 nan 8.240 nan 0.000 0.535 115 T N 6.748 121.496 114.554 0.322 0.000 2.840 115 T HA 0.444 4.790 4.350 -0.006 0.000 0.287 115 T C -2.496 172.330 174.700 0.210 0.000 0.991 115 T CA -1.287 60.947 62.100 0.223 0.000 0.964 115 T CB 1.747 70.724 68.868 0.182 0.000 0.954 115 T HN 0.342 nan 8.240 nan 0.000 0.438 116 P HA 0.324 nan 4.420 nan 0.000 0.274 116 P C -2.749 174.540 177.300 -0.019 0.000 1.237 116 P CA -1.765 61.385 63.100 0.083 0.000 0.793 116 P CB -0.099 31.660 31.700 0.098 0.000 0.977 117 P HA 0.132 nan 4.420 nan 0.000 0.277 117 P C -0.396 176.832 177.300 -0.120 0.000 1.240 117 P CA -0.081 62.963 63.100 -0.092 0.000 0.798 117 P CB 0.528 32.084 31.700 -0.241 0.000 0.979 118 S N 0.473 116.076 115.700 -0.161 0.000 2.525 118 S HA 0.383 4.849 4.470 -0.006 0.000 0.278 118 S C -0.060 174.182 174.600 -0.595 0.000 1.234 118 S CA -0.522 57.448 58.200 -0.383 0.000 1.058 118 S CB 0.580 63.531 63.200 -0.415 0.000 0.983 118 S HN 0.217 nan 8.310 nan 0.000 0.495 119 V N 4.359 123.900 119.914 -0.622 0.000 2.407 119 V HA 0.431 4.547 4.120 -0.006 0.000 0.291 119 V C -1.519 174.335 176.094 -0.400 0.000 1.018 119 V CA -0.670 61.369 62.300 -0.435 0.000 0.842 119 V CB 0.757 32.442 31.823 -0.230 0.000 0.996 119 V HN 0.781 nan 8.190 nan 0.000 0.426 120 Y N 5.921 126.234 120.300 0.022 0.000 2.393 120 Y HA 0.624 5.175 4.550 0.002 0.000 0.341 120 Y C -2.250 173.680 175.900 0.049 0.000 0.988 120 Y CA -3.284 54.837 58.100 0.035 0.000 1.078 120 Y CB 2.004 40.488 38.460 0.040 0.000 1.203 120 Y HN 0.400 nan 8.280 nan 0.000 0.453 121 P HA 0.302 nan 4.420 nan 0.000 0.278 121 P C -1.015 176.383 177.300 0.163 0.000 1.238 121 P CA -0.271 62.936 63.100 0.177 0.000 0.794 121 P CB 1.550 33.347 31.700 0.162 0.000 0.955 122 L N 2.072 123.386 121.223 0.151 0.000 2.324 122 L HA 0.623 4.959 4.340 -0.006 0.000 0.274 122 L C 0.327 177.224 176.870 0.045 0.000 1.012 122 L CA -0.636 54.263 54.840 0.100 0.000 0.859 122 L CB 1.276 43.397 42.059 0.103 0.000 1.224 122 L HN 0.381 nan 8.230 nan 0.000 0.429 123 A N 3.889 126.739 122.820 0.051 0.000 2.340 123 A HA 0.944 5.260 4.320 -0.006 0.000 0.331 123 A C -2.152 175.456 177.584 0.040 0.000 1.140 123 A CA -1.170 50.886 52.037 0.032 0.000 0.801 123 A CB 0.511 19.609 19.000 0.162 0.000 1.234 123 A HN 0.524 nan 8.150 nan 0.000 0.469 133 M N 2.475 122.082 119.600 0.012 0.000 2.508 133 M HA 0.755 5.231 4.480 -0.006 0.000 0.327 133 M C -1.009 175.289 176.300 -0.004 0.000 1.160 133 M CA -0.875 54.425 55.300 -0.001 0.000 0.980 133 M CB 1.682 34.275 32.600 -0.011 0.000 1.693 133 M HN 0.254 nan 8.290 nan 0.000 0.452 134 V N 2.581 122.480 119.914 -0.026 0.000 2.735 134 V HA 0.756 4.872 4.120 -0.006 0.000 0.310 134 V C -1.018 174.993 176.094 -0.138 0.000 1.061 134 V CA -0.226 62.042 62.300 -0.054 0.000 0.913 134 V CB 2.495 34.315 31.823 -0.005 0.000 1.005 134 V HN 0.880 nan 8.190 nan 0.000 0.428 135 T N 7.729 122.193 114.554 -0.149 0.000 2.797 135 T HA 0.675 5.021 4.350 -0.006 0.000 0.279 135 T C -0.515 174.033 174.700 -0.255 0.000 0.991 135 T CA -0.203 61.787 62.100 -0.182 0.000 0.979 135 T CB 0.969 69.784 68.868 -0.089 0.000 0.943 135 T HN 0.521 nan 8.240 nan 0.000 0.444 136 L N 1.562 122.576 121.223 -0.349 0.000 2.256 136 L HA 0.988 5.324 4.340 -0.006 0.000 0.261 136 L C 0.538 177.282 176.870 -0.211 0.000 1.022 136 L CA -1.075 53.551 54.840 -0.357 0.000 0.828 136 L CB 2.223 43.941 42.059 -0.568 0.000 1.374 136 L HN 0.810 nan 8.230 nan 0.000 0.436 137 G N -0.860 107.955 108.800 0.025 0.000 2.600 137 G HA2 0.572 4.528 3.960 -0.006 0.000 0.293 137 G HA3 0.572 4.528 3.960 -0.006 0.000 0.293 137 G C -2.246 172.931 174.900 0.463 0.000 1.408 137 G CA -0.330 44.947 45.100 0.296 0.000 0.782 137 G HN 0.580 nan 8.290 nan 0.000 0.482 138 c N -0.346 118.508 118.600 0.423 0.000 2.609 138 c HA 0.673 5.240 4.570 -0.006 0.000 0.313 138 c C -0.594 173.600 174.090 0.172 0.000 1.175 138 c CA -0.610 55.844 56.329 0.207 0.000 1.434 138 c CB 0.871 43.379 42.510 -0.003 0.000 2.005 138 c HN 0.794 nan 8.230 nan 0.000 0.471 139 L N 4.441 125.757 121.223 0.154 0.000 2.272 139 L HA 0.722 5.058 4.340 -0.006 0.000 0.289 139 L C -0.616 176.295 176.870 0.069 0.000 1.032 139 L CA 0.185 55.118 54.840 0.155 0.000 0.810 139 L CB 1.184 43.383 42.059 0.232 0.000 1.205 139 L HN 0.513 nan 8.230 nan 0.000 0.422 140 V N 5.864 125.820 119.914 0.071 0.000 2.275 140 V HA 0.439 4.555 4.120 -0.006 0.000 0.272 140 V C -0.070 176.108 176.094 0.140 0.000 1.028 140 V CA -0.655 61.651 62.300 0.010 0.000 0.810 140 V CB 0.776 32.578 31.823 -0.035 0.000 1.043 140 V HN 0.770 nan 8.190 nan 0.000 0.453 141 K N 3.182 123.626 120.400 0.074 0.000 2.270 141 K HA 0.658 4.974 4.320 -0.006 0.000 0.255 141 K C 0.616 177.298 176.600 0.138 0.000 0.936 141 K CA 0.147 56.519 56.287 0.142 0.000 0.809 141 K CB 1.694 34.294 32.500 0.166 0.000 1.131 141 K HN 0.880 nan 8.250 nan 0.000 0.427 142 G N 3.421 112.291 108.800 0.118 0.000 2.289 142 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.280 142 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.280 142 G C -0.859 174.099 174.900 0.098 0.000 1.089 142 G CA 0.765 45.903 45.100 0.063 0.000 0.939 142 G HN 0.655 nan 8.290 nan 0.000 0.499 143 Y N -2.059 118.266 120.300 0.042 0.000 2.587 143 Y HA 0.900 5.446 4.550 -0.007 0.000 0.337 143 Y C -0.511 175.540 175.900 0.252 0.000 1.065 143 Y CA -3.159 54.931 58.100 -0.017 0.000 1.126 143 Y CB 1.562 39.807 38.460 -0.358 0.000 1.279 143 Y HN 0.490 nan 8.280 nan 0.000 0.489 144 F N 2.719 122.809 119.950 0.234 0.000 2.654 144 F HA 0.582 5.104 4.527 -0.007 0.000 0.314 144 F C -3.000 173.053 175.800 0.423 0.000 1.116 144 F CA -2.069 56.117 58.000 0.310 0.000 1.017 144 F CB 2.249 41.342 39.000 0.154 0.000 1.285 144 F HN 0.460 nan 8.300 nan 0.000 0.448 145 P HA 0.195 nan 4.420 nan 0.000 0.000 145 P C -0.817 176.427 177.300 -0.094 0.000 0.000 145 P CA -0.213 62.368 63.100 -0.864 0.000 0.000 145 P CB 0.965 32.232 31.700 -0.722 0.000 0.000 146 E N 0.294 120.318 120.200 -0.294 0.000 2.425 146 E HA 0.140 4.486 4.350 -0.006 0.000 0.258 146 E C -1.737 174.812 176.600 -0.085 0.000 1.151 146 E CA -0.809 55.500 56.400 -0.153 0.000 0.958 146 E CB -0.446 29.025 29.700 -0.381 0.000 0.968 146 E HN 0.446 nan 8.360 nan 0.000 0.451 147 P HA 0.274 nan 4.420 nan 0.000 0.289 147 P C -0.729 176.561 177.300 -0.016 0.000 1.300 147 P CA -0.513 62.571 63.100 -0.028 0.000 0.828 147 P CB 1.158 32.826 31.700 -0.053 0.000 1.235 148 V N -3.679 116.170 119.914 -0.109 0.000 2.960 148 V HA 0.870 4.986 4.120 -0.006 0.000 0.315 148 V C -0.336 175.685 176.094 -0.120 0.000 1.087 148 V CA -0.768 61.417 62.300 -0.190 0.000 0.982 148 V CB 1.215 32.765 31.823 -0.455 0.000 1.039 148 V HN 0.774 nan 8.190 nan 0.000 0.437 149 T N -0.248 114.235 114.554 -0.118 0.000 2.856 149 T HA 0.825 5.171 4.350 -0.006 0.000 0.283 149 T C -0.755 173.871 174.700 -0.122 0.000 1.008 149 T CA -0.695 61.349 62.100 -0.092 0.000 0.997 149 T CB 1.504 70.328 68.868 -0.073 0.000 0.992 149 T HN 0.970 nan 8.240 nan 0.000 0.454 150 V N 3.219 123.066 119.914 -0.111 0.000 2.531 150 V HA 0.753 4.870 4.120 -0.006 0.000 0.301 150 V C 0.392 176.387 176.094 -0.166 0.000 1.034 150 V CA -0.699 61.492 62.300 -0.181 0.000 0.865 150 V CB 1.681 33.407 31.823 -0.162 0.000 0.995 150 V HN 1.308 nan 8.190 nan 0.000 0.424 151 T N 0.016 114.423 114.554 -0.244 0.000 2.907 151 T HA 0.758 5.104 4.350 -0.006 0.000 0.290 151 T C -1.377 173.125 174.700 -0.330 0.000 1.066 151 T CA -0.759 61.250 62.100 -0.152 0.000 1.012 151 T CB 1.991 70.824 68.868 -0.058 0.000 1.184 151 T HN 0.455 nan 8.240 nan 0.000 0.522 152 W N 0.707 121.996 121.300 -0.018 0.000 2.600 152 W HA 0.537 5.192 4.660 -0.009 0.000 0.325 152 W C -0.236 176.280 176.519 -0.006 0.000 1.034 152 W CA -0.436 56.901 57.345 -0.013 0.000 1.226 152 W CB 1.029 30.474 29.460 -0.024 0.000 1.379 152 W HN 0.795 nan 8.180 nan 0.000 0.466 153 N N 2.112 120.937 118.700 0.209 0.000 2.705 153 N HA -0.234 4.502 4.740 -0.006 0.000 0.255 153 N C 0.211 175.769 175.510 0.079 0.000 1.008 153 N CA 1.610 54.740 53.050 0.133 0.000 0.742 153 N CB -1.609 36.966 38.487 0.147 0.000 0.906 153 N HN 0.537 nan 8.380 nan 0.000 0.541 154 S N -2.528 113.195 115.700 0.038 0.000 3.473 154 S HA -0.168 4.298 4.470 -0.006 0.000 0.339 154 S C 1.393 176.008 174.600 0.024 0.000 1.148 154 S CA 1.932 60.141 58.200 0.014 0.000 0.969 154 S CB -1.530 61.678 63.200 0.013 0.000 0.936 154 S HN 1.678 nan 8.310 nan 0.000 0.530 155 G N -0.548 108.279 108.800 0.046 0.000 2.175 155 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.244 155 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.244 155 G C 0.904 175.836 174.900 0.054 0.000 0.982 155 G CA 0.873 46.002 45.100 0.049 0.000 0.641 155 G HN 1.573 nan 8.290 nan 0.000 0.527 156 S N -0.634 115.102 115.700 0.060 0.000 2.414 156 S HA 0.317 4.783 4.470 -0.006 0.000 0.227 156 S C 1.126 175.758 174.600 0.053 0.000 1.022 156 S CA 0.534 58.764 58.200 0.050 0.000 0.958 156 S CB 0.081 63.309 63.200 0.047 0.000 0.797 156 S HN 0.525 nan 8.310 nan 0.000 0.493 157 L N 2.893 124.166 121.223 0.084 0.000 2.268 157 L HA 0.375 4.711 4.340 -0.006 0.000 0.289 157 L C 0.966 177.878 176.870 0.069 0.000 1.064 157 L CA -0.234 54.644 54.840 0.063 0.000 0.824 157 L CB 1.288 43.392 42.059 0.075 0.000 1.202 157 L HN 0.455 nan 8.230 nan 0.000 0.433 158 S N -0.669 115.041 115.700 0.018 0.000 2.741 158 S HA 0.067 4.533 4.470 -0.006 0.000 0.245 158 S C 0.746 175.316 174.600 -0.050 0.000 1.083 158 S CA -0.012 58.193 58.200 0.007 0.000 0.873 158 S CB 0.299 63.507 63.200 0.012 0.000 0.814 158 S HN 0.531 nan 8.310 nan 0.000 0.476 159 S N 1.029 116.692 115.700 -0.062 0.000 2.576 159 S HA 0.552 5.018 4.470 -0.006 0.000 0.276 159 S C 1.248 175.759 174.600 -0.148 0.000 1.339 159 S CA 0.238 58.381 58.200 -0.094 0.000 1.039 159 S CB 0.324 63.484 63.200 -0.066 0.000 0.902 159 S HN 1.782 nan 8.310 nan 0.000 0.516 160 G N 0.602 109.279 108.800 -0.204 0.000 2.153 160 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.252 160 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.252 160 G C -0.067 174.609 174.900 -0.374 0.000 0.994 160 G CA 0.106 45.047 45.100 -0.266 0.000 0.698 160 G HN 1.152 nan 8.290 nan 0.000 0.521 161 V N 1.761 121.443 119.914 -0.386 0.000 2.472 161 V HA 0.608 4.724 4.120 -0.006 0.000 0.290 161 V C -0.060 175.744 176.094 -0.485 0.000 1.037 161 V CA -0.911 61.185 62.300 -0.340 0.000 0.908 161 V CB 1.688 33.446 31.823 -0.107 0.000 0.985 161 V HN 0.352 nan 8.190 nan 0.000 0.454 162 H N 2.087 121.075 119.070 -0.136 0.000 2.800 162 H HA 0.404 4.956 4.556 -0.006 0.000 0.322 162 H C -0.565 174.549 175.328 -0.356 0.000 0.979 162 H CA -0.403 55.447 56.048 -0.329 0.000 1.277 162 H CB 1.932 31.398 29.762 -0.495 0.000 1.484 162 H HN 0.533 nan 8.280 nan 0.000 0.512 163 T N 5.027 119.474 114.554 -0.180 0.000 2.756 163 T HA 0.295 4.641 4.350 -0.006 0.000 0.290 163 T C 0.220 174.830 174.700 -0.151 0.000 0.985 163 T CA -0.505 61.565 62.100 -0.051 0.000 0.955 163 T CB 0.033 68.935 68.868 0.057 0.000 0.930 163 T HN 0.182 nan 8.240 nan 0.000 0.451 164 F N 4.029 124.053 119.950 0.123 0.000 2.412 164 F HA 0.367 4.893 4.527 -0.001 0.000 0.348 164 F C -1.710 174.146 175.800 0.094 0.000 1.102 164 F CA -2.486 55.572 58.000 0.097 0.000 1.196 164 F CB 0.167 39.219 39.000 0.087 0.000 1.144 164 F HN 0.327 nan 8.300 nan 0.000 0.541 165 P HA 0.064 nan 4.420 nan 0.000 0.264 165 P C -0.723 176.696 177.300 0.199 0.000 1.183 165 P CA -0.135 63.067 63.100 0.169 0.000 0.763 165 P CB 0.430 32.213 31.700 0.137 0.000 0.807 166 A N 3.196 126.126 122.820 0.182 0.000 2.498 166 A HA 0.328 4.644 4.320 -0.006 0.000 0.239 166 A C -0.123 177.621 177.584 0.267 0.000 1.068 166 A CA 0.092 52.267 52.037 0.231 0.000 0.766 166 A CB -0.018 19.100 19.000 0.197 0.000 1.003 166 A HN 0.386 nan 8.150 nan 0.000 0.497 167 V N 3.215 123.285 119.914 0.259 0.000 2.540 167 V HA 0.344 4.461 4.120 -0.006 0.000 0.302 167 V C -0.385 175.763 176.094 0.090 0.000 1.035 167 V CA -0.609 61.800 62.300 0.182 0.000 0.873 167 V CB 1.468 33.352 31.823 0.100 0.000 0.992 167 V HN 0.825 nan 8.190 nan 0.000 0.428 168 L N 4.946 126.138 121.223 -0.052 0.000 2.290 168 L HA 0.519 4.855 4.340 -0.006 0.000 0.284 168 L C -0.166 176.589 176.870 -0.191 0.000 1.078 168 L CA 0.787 55.405 54.840 -0.370 0.000 0.815 168 L CB 0.724 42.484 42.059 -0.499 0.000 1.162 168 L HN 0.746 nan 8.230 nan 0.000 0.435 169 Q N 3.056 122.741 119.800 -0.192 0.000 2.289 169 Q HA 0.346 4.682 4.340 -0.006 0.000 0.270 169 Q C -0.223 175.699 176.000 -0.130 0.000 1.038 169 Q CA -0.464 55.267 55.803 -0.119 0.000 0.812 169 Q CB 1.961 30.658 28.738 -0.069 0.000 1.300 169 Q HN 0.762 nan 8.270 nan 0.000 0.427 170 S N 2.036 117.669 115.700 -0.111 0.000 3.378 170 S HA -0.225 4.242 4.470 -0.006 0.000 0.365 170 S C -0.169 174.339 174.600 -0.154 0.000 0.951 170 S CA 0.955 59.088 58.200 -0.111 0.000 1.274 170 S CB -1.358 61.795 63.200 -0.078 0.000 0.915 170 S HN 0.963 nan 8.310 nan 0.000 0.513 171 D N -1.741 118.533 120.400 -0.210 0.000 3.079 171 D HA -0.187 4.449 4.640 -0.006 0.000 0.214 171 D C -0.105 175.993 176.300 -0.337 0.000 1.145 171 D CA 1.664 55.482 54.000 -0.304 0.000 0.958 171 D CB -1.438 39.188 40.800 -0.290 0.000 1.117 171 D HN 0.744 nan 8.370 nan 0.000 0.416 172 L N -0.346 120.717 121.223 -0.267 0.000 2.422 172 L HA 0.457 4.794 4.340 -0.006 0.000 0.264 172 L C -0.284 176.399 176.870 -0.313 0.000 0.984 172 L CA -1.129 53.597 54.840 -0.191 0.000 0.819 172 L CB 1.512 43.514 42.059 -0.095 0.000 1.330 172 L HN -0.227 nan 8.230 nan 0.000 0.410 173 Y N 0.464 120.569 120.300 -0.326 0.000 2.301 173 Y HA 0.465 5.011 4.550 -0.006 0.000 0.325 173 Y C 0.471 176.085 175.900 -0.477 0.000 1.203 173 Y CA -0.037 57.741 58.100 -0.537 0.000 1.255 173 Y CB 1.722 39.578 38.460 -1.007 0.000 1.232 173 Y HN 0.382 nan 8.280 nan 0.000 0.501 174 T N 4.797 119.359 114.554 0.013 0.000 2.886 174 T HA 0.643 4.989 4.350 -0.006 0.000 0.292 174 T C -1.323 173.521 174.700 0.239 0.000 1.012 174 T CA -0.706 61.486 62.100 0.153 0.000 0.982 174 T CB 1.071 70.001 68.868 0.104 0.000 1.018 174 T HN 0.459 nan 8.240 nan 0.000 0.451 175 L N 0.382 121.791 121.223 0.309 0.000 2.341 175 L HA 1.049 5.386 4.340 -0.006 0.000 0.254 175 L C -0.367 176.635 176.870 0.220 0.000 1.040 175 L CA -0.964 54.033 54.840 0.261 0.000 0.837 175 L CB 1.594 43.821 42.059 0.281 0.000 1.425 175 L HN 0.664 nan 8.230 nan 0.000 0.414 176 S N -0.678 115.178 115.700 0.260 0.000 2.627 176 S HA 0.901 5.368 4.470 -0.006 0.000 0.283 176 S C -0.737 174.129 174.600 0.443 0.000 1.127 176 S CA -0.382 57.983 58.200 0.275 0.000 0.863 176 S CB 1.430 64.736 63.200 0.176 0.000 1.121 176 S HN 1.149 nan 8.310 nan 0.000 0.479 177 S N 0.716 116.672 115.700 0.427 0.000 2.571 177 S HA 0.748 5.214 4.470 -0.006 0.000 0.284 177 S C -0.815 174.107 174.600 0.537 0.000 1.128 177 S CA -0.441 58.060 58.200 0.502 0.000 0.970 177 S CB 1.182 64.659 63.200 0.461 0.000 1.039 177 S HN 1.360 nan 8.310 nan 0.000 0.485 178 S N 2.750 118.696 115.700 0.410 0.000 2.578 178 S HA 0.864 5.331 4.470 -0.006 0.000 0.301 178 S C -0.816 173.657 174.600 -0.211 0.000 1.091 178 S CA -0.740 57.552 58.200 0.153 0.000 1.032 178 S CB 1.628 64.970 63.200 0.237 0.000 1.064 178 S HN 0.937 nan 8.310 nan 0.000 0.508 179 V N 1.619 121.193 119.914 -0.566 0.000 2.760 179 V HA 0.706 4.822 4.120 -0.006 0.000 0.309 179 V C -1.042 174.767 176.094 -0.474 0.000 1.077 179 V CA -0.170 61.684 62.300 -0.743 0.000 0.910 179 V CB 2.309 33.246 31.823 -1.476 0.000 1.008 179 V HN 1.147 nan 8.190 nan 0.000 0.424 180 T N 6.060 120.418 114.554 -0.327 0.000 2.792 180 T HA 0.702 5.048 4.350 -0.006 0.000 0.280 180 T C -0.532 174.056 174.700 -0.187 0.000 0.990 180 T CA -0.327 61.644 62.100 -0.215 0.000 0.960 180 T CB 1.343 70.137 68.868 -0.124 0.000 0.939 180 T HN 1.083 nan 8.240 nan 0.000 0.439 181 V N 1.164 120.987 119.914 -0.152 0.000 3.102 181 V HA 0.809 4.925 4.120 -0.006 0.000 0.312 181 V C -3.136 172.939 176.094 -0.032 0.000 1.135 181 V CA -3.453 58.793 62.300 -0.090 0.000 1.022 181 V CB 1.726 33.499 31.823 -0.084 0.000 1.056 181 V HN 0.469 nan 8.190 nan 0.000 0.436 182 P HA 0.155 nan 4.420 nan 0.000 0.265 182 P C 1.011 178.346 177.300 0.059 0.000 1.193 182 P CA 0.621 63.734 63.100 0.022 0.000 0.765 182 P CB 0.912 32.625 31.700 0.022 0.000 0.823 183 S N 1.522 117.260 115.700 0.063 0.000 2.419 183 S HA -0.163 4.304 4.470 -0.006 0.000 0.233 183 S C 1.733 176.396 174.600 0.105 0.000 1.016 183 S CA 1.429 59.692 58.200 0.105 0.000 0.974 183 S CB -1.294 61.957 63.200 0.084 0.000 0.786 183 S HN 0.500 nan 8.310 nan 0.000 0.492 184 S N 1.725 117.466 115.700 0.068 0.000 2.474 184 S HA -0.088 4.378 4.470 -0.006 0.000 0.235 184 S C 1.832 176.466 174.600 0.057 0.000 0.997 184 S CA 1.151 59.380 58.200 0.050 0.000 0.949 184 S CB -1.194 62.026 63.200 0.032 0.000 0.766 184 S HN 0.842 nan 8.310 nan 0.000 0.517 185 T N -4.209 110.399 114.554 0.090 0.000 3.044 185 T HA 0.230 4.576 4.350 -0.006 0.000 0.250 185 T C -0.220 174.588 174.700 0.180 0.000 1.081 185 T CA -0.541 61.621 62.100 0.104 0.000 1.040 185 T CB -0.333 68.589 68.868 0.090 0.000 0.962 185 T HN 0.580 nan 8.240 nan 0.000 0.506 186 W N 2.466 123.765 121.300 -0.001 0.000 2.883 186 W HA 0.548 5.203 4.660 -0.008 0.000 0.335 186 W C -2.522 174.001 176.519 0.007 0.000 1.083 186 W CA -2.268 55.080 57.345 0.005 0.000 1.233 186 W CB 2.156 31.616 29.460 0.000 0.000 1.412 186 W HN -0.212 nan 8.180 nan 0.000 0.490 187 P HA 0.001 nan 4.420 nan 0.000 0.257 187 P C 1.160 178.187 177.300 -0.455 0.000 1.325 187 P CA 0.611 62.961 63.100 -1.250 0.000 0.850 187 P CB 0.725 31.617 31.700 -1.347 0.000 1.324 188 S N 0.552 116.118 115.700 -0.223 0.000 2.353 188 S HA -0.122 4.344 4.470 -0.006 0.000 0.222 188 S C 0.779 175.353 174.600 -0.044 0.000 1.035 188 S CA 1.017 59.156 58.200 -0.102 0.000 1.025 188 S CB -0.374 62.798 63.200 -0.048 0.000 0.902 188 S HN 0.269 nan 8.310 nan 0.000 0.440 189 E N 1.321 121.530 120.200 0.015 0.000 2.175 189 E HA 0.304 4.650 4.350 -0.006 0.000 0.278 189 E C -0.566 176.116 176.600 0.138 0.000 0.969 189 E CA -0.317 56.123 56.400 0.067 0.000 0.796 189 E CB 1.564 31.315 29.700 0.085 0.000 1.104 189 E HN 0.190 nan 8.360 nan 0.000 0.395 190 T N 1.669 116.301 114.554 0.129 0.000 2.940 190 T HA 0.145 4.492 4.350 -0.006 0.000 0.309 190 T C -0.505 174.353 174.700 0.263 0.000 1.056 190 T CA -0.258 61.956 62.100 0.190 0.000 1.137 190 T CB 0.240 69.185 68.868 0.128 0.000 0.976 190 T HN 0.134 nan 8.240 nan 0.000 0.547 191 V N 5.307 125.434 119.914 0.356 0.000 2.483 191 V HA 0.504 4.621 4.120 -0.006 0.000 0.297 191 V C -0.055 176.244 176.094 0.340 0.000 1.027 191 V CA -0.718 61.770 62.300 0.314 0.000 0.855 191 V CB 2.201 34.135 31.823 0.186 0.000 0.995 191 V HN 1.058 nan 8.190 nan 0.000 0.424 192 T N 3.523 118.273 114.554 0.328 0.000 2.881 192 T HA 0.372 4.719 4.350 -0.006 0.000 0.290 192 T C -0.282 174.432 174.700 0.023 0.000 1.000 192 T CA -0.451 61.758 62.100 0.183 0.000 0.978 192 T CB 1.258 70.183 68.868 0.094 0.000 0.997 192 T HN 0.947 nan 8.240 nan 0.000 0.443 193 c N 3.501 121.890 118.600 -0.351 0.000 2.388 193 c HA 0.694 5.260 4.570 -0.006 0.000 0.362 193 c C -0.058 173.754 174.090 -0.463 0.000 1.266 193 c CA -1.097 54.675 56.329 -0.928 0.000 2.028 193 c CB -0.396 41.221 42.510 -1.488 0.000 2.440 193 c HN 0.770 nan 8.230 nan 0.000 0.547 194 N N 2.968 121.418 118.700 -0.416 0.000 2.446 194 N HA 0.505 5.241 4.740 -0.006 0.000 0.265 194 N C -1.134 174.228 175.510 -0.247 0.000 0.975 194 N CA -0.238 52.667 53.050 -0.242 0.000 0.928 194 N CB 1.977 40.367 38.487 -0.161 0.000 1.160 194 N HN 0.648 nan 8.380 nan 0.000 0.495 195 V N 0.971 120.762 119.914 -0.204 0.000 2.495 195 V HA 0.765 4.881 4.120 -0.006 0.000 0.298 195 V C -0.141 175.869 176.094 -0.140 0.000 1.031 195 V CA -0.815 61.371 62.300 -0.191 0.000 0.871 195 V CB 1.507 33.206 31.823 -0.207 0.000 0.988 195 V HN 0.773 nan 8.190 nan 0.000 0.432 196 A N 2.860 125.604 122.820 -0.126 0.000 2.386 196 A HA 0.794 5.110 4.320 -0.006 0.000 0.311 196 A C -1.171 176.374 177.584 -0.066 0.000 1.068 196 A CA -0.524 51.461 52.037 -0.087 0.000 0.743 196 A CB 1.207 20.159 19.000 -0.079 0.000 1.258 196 A HN 1.022 nan 8.150 nan 0.000 0.429 197 H N 3.249 122.221 119.070 -0.163 0.000 2.791 197 H HA 0.470 5.023 4.556 -0.005 0.000 0.272 197 H C -2.476 172.790 175.328 -0.104 0.000 1.188 197 H CA -2.056 53.889 56.048 -0.173 0.000 1.436 197 H CB 1.531 31.178 29.762 -0.191 0.000 1.467 197 H HN 0.296 nan 8.280 nan 0.000 0.500 198 P HA -0.142 nan 4.420 nan 0.000 0.218 198 P C 1.320 178.430 177.300 -0.317 0.000 1.148 198 P CA 1.784 64.744 63.100 -0.233 0.000 0.822 198 P CB 0.200 31.801 31.700 -0.165 0.000 0.784 199 A N 0.201 122.684 122.820 -0.560 0.000 1.940 199 A HA -0.186 4.130 4.320 -0.006 0.000 0.219 199 A C 2.119 179.545 177.584 -0.264 0.000 1.176 199 A CA 2.409 54.194 52.037 -0.419 0.000 0.631 199 A CB -1.376 17.361 19.000 -0.438 0.000 0.814 199 A HN 0.375 nan 8.150 nan 0.000 0.446 200 S N -2.315 113.212 115.700 -0.287 0.000 2.568 200 S HA 0.304 4.770 4.470 -0.006 0.000 0.232 200 S C 0.545 175.131 174.600 -0.023 0.000 0.975 200 S CA 0.723 58.910 58.200 -0.021 0.000 0.949 200 S CB -0.235 63.085 63.200 0.201 0.000 0.829 200 S HN 0.728 nan 8.310 nan 0.000 0.479 201 S N 1.120 116.772 115.700 -0.081 0.000 3.477 201 S HA -0.153 4.313 4.470 -0.006 0.000 0.357 201 S C 0.303 174.888 174.600 -0.025 0.000 1.083 201 S CA 1.097 59.264 58.200 -0.054 0.000 1.042 201 S CB -2.405 60.772 63.200 -0.039 0.000 0.911 201 S HN 0.779 nan 8.310 nan 0.000 0.490 202 T N 2.728 117.282 114.554 0.001 0.000 2.870 202 T HA 0.290 4.637 4.350 -0.006 0.000 0.300 202 T C 0.328 175.015 174.700 -0.022 0.000 0.989 202 T CA 0.174 62.280 62.100 0.010 0.000 1.139 202 T CB 0.508 69.406 68.868 0.049 0.000 0.920 202 T HN 0.251 nan 8.240 nan 0.000 0.537 203 K N 2.647 123.028 120.400 -0.032 0.000 2.463 203 K HA 0.634 4.951 4.320 -0.006 0.000 0.255 203 K C -1.365 175.205 176.600 -0.051 0.000 0.942 203 K CA -0.736 55.523 56.287 -0.047 0.000 0.814 203 K CB 2.230 34.706 32.500 -0.040 0.000 1.122 203 K HN 0.273 nan 8.250 nan 0.000 0.425 204 V N 2.516 122.387 119.914 -0.072 0.000 2.709 204 V HA 0.308 4.424 4.120 -0.006 0.000 0.308 204 V C -1.087 174.954 176.094 -0.089 0.000 1.062 204 V CA -0.922 61.333 62.300 -0.076 0.000 0.901 204 V CB 2.191 33.956 31.823 -0.098 0.000 1.003 204 V HN 0.714 nan 8.190 nan 0.000 0.425 205 D N 3.401 123.760 120.400 -0.067 0.000 2.408 205 D HA 0.447 5.083 4.640 -0.006 0.000 0.243 205 D C -0.600 175.671 176.300 -0.048 0.000 1.075 205 D CA -0.591 53.367 54.000 -0.070 0.000 0.832 205 D CB 2.493 43.268 40.800 -0.042 0.000 1.162 205 D HN 0.344 nan 8.370 nan 0.000 0.515 206 K N 1.917 122.278 120.400 -0.065 0.000 2.449 206 K HA 0.191 4.507 4.320 -0.006 0.000 0.257 206 K C -0.613 176.008 176.600 0.036 0.000 0.989 206 K CA -0.681 55.597 56.287 -0.015 0.000 0.916 206 K CB 0.923 33.405 32.500 -0.030 0.000 1.136 206 K HN 0.112 nan 8.250 nan 0.000 0.439 207 K N 5.797 126.245 120.400 0.079 0.000 2.297 207 K HA 0.203 4.519 4.320 -0.006 0.000 0.286 207 K C -0.270 176.446 176.600 0.194 0.000 1.053 207 K CA -0.578 55.792 56.287 0.139 0.000 0.940 207 K CB 0.489 33.061 32.500 0.120 0.000 1.019 207 K HN 0.550 nan 8.250 nan 0.000 0.475 208 I N 5.784 126.521 120.570 0.277 0.000 2.406 208 I HA 0.024 4.190 4.170 -0.006 0.000 0.293 208 I C 0.251 176.665 176.117 0.495 0.000 1.101 208 I CA -0.137 61.360 61.300 0.328 0.000 1.334 208 I CB 0.290 38.429 38.000 0.232 0.000 1.421 208 I HN 0.328 nan 8.210 nan 0.000 0.513 209 V N 10.016 130.146 119.914 0.360 0.000 2.439 209 V HA 0.476 4.592 4.120 -0.006 0.000 0.282 209 V C -1.544 174.748 176.094 0.330 0.000 1.039 209 V CA -1.354 61.112 62.300 0.277 0.000 0.913 209 V CB 1.504 33.416 31.823 0.149 0.000 0.983 209 V HN 0.648 nan 8.190 nan 0.000 0.460 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.177 63.100 0.128 0.000 0.800 210 P CB 0.000 31.562 31.700 -0.229 0.000 0.726