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 1fvj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PYCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.154 177.584 -0.717 0.000 1.274 1 A CA 0.000 51.817 52.037 -0.367 0.000 0.836 1 A CB 0.000 18.802 19.000 -0.331 0.000 0.831 2 Q N 0.471 119.805 119.800 -0.776 0.000 2.325 2 Q HA 0.598 4.939 4.340 0.001 0.000 0.262 2 Q C -2.083 173.375 176.000 -0.902 0.000 0.968 2 Q CA -0.177 55.217 55.803 -0.681 0.000 0.877 2 Q CB 0.950 29.495 28.738 -0.322 0.000 1.253 2 Q HN 0.526 nan 8.270 nan 0.000 0.448 3 Y N 1.430 121.571 120.300 -0.265 0.000 2.364 3 Y HA 0.400 4.950 4.550 0.001 0.000 0.340 3 Y C -0.163 175.746 175.900 0.016 0.000 0.975 3 Y CA -0.800 57.188 58.100 -0.186 0.000 1.089 3 Y CB 1.711 39.861 38.460 -0.516 0.000 1.192 3 Y HN 0.448 nan 8.280 nan 0.000 0.454 4 E N 1.753 122.086 120.200 0.222 0.000 2.199 4 E HA 0.136 4.486 4.350 0.001 0.000 0.265 4 E C -1.400 175.194 176.600 -0.010 0.000 0.882 4 E CA -1.020 55.457 56.400 0.127 0.000 0.759 4 E CB 1.686 31.405 29.700 0.031 0.000 1.148 4 E HN 0.518 nan 8.360 nan 0.000 0.412 5 D N 1.294 121.616 120.400 -0.131 0.000 2.455 5 D HA 0.056 4.697 4.640 0.001 0.000 0.241 5 D C 1.045 177.138 176.300 -0.345 0.000 1.138 5 D CA 1.740 55.393 54.000 -0.578 0.000 0.877 5 D CB 0.966 41.638 40.800 -0.213 0.000 1.187 5 D HN 0.727 nan 8.370 nan 0.000 0.451 6 G N 2.101 110.662 108.800 -0.398 0.000 2.225 6 G HA2 -0.326 3.635 3.960 0.001 0.000 0.254 6 G HA3 -0.326 3.635 3.960 0.001 0.000 0.254 6 G C 0.968 175.803 174.900 -0.109 0.000 0.988 6 G CA 1.345 46.339 45.100 -0.178 0.000 0.625 6 G HN 0.880 nan 8.290 nan 0.000 0.527 7 K N -0.893 119.441 120.400 -0.110 0.000 2.312 7 K HA 0.512 4.832 4.320 0.001 0.000 0.230 7 K C 2.026 178.657 176.600 0.052 0.000 1.048 7 K CA 1.581 57.862 56.287 -0.009 0.000 0.938 7 K CB -0.744 31.765 32.500 0.015 0.000 1.139 7 K HN 0.315 nan 8.250 nan 0.000 0.461 8 Q N -0.401 119.483 119.800 0.139 0.000 2.435 8 Q HA 0.181 4.521 4.340 0.001 0.000 0.207 8 Q C -0.146 176.013 176.000 0.264 0.000 0.956 8 Q CA 0.790 56.723 55.803 0.218 0.000 0.917 8 Q CB -0.072 28.842 28.738 0.293 0.000 0.997 8 Q HN 0.775 nan 8.270 nan 0.000 0.497 9 Y N -3.881 116.444 120.300 0.042 0.000 2.689 9 Y HA 0.692 5.243 4.550 0.001 0.000 0.333 9 Y C -0.918 175.026 175.900 0.074 0.000 1.208 9 Y CA -1.562 56.558 58.100 0.034 0.000 1.055 9 Y CB 0.591 39.056 38.460 0.009 0.000 1.304 9 Y HN -0.147 nan 8.280 nan 0.000 0.455 10 T N -1.314 113.266 114.554 0.044 0.000 2.906 10 T HA 0.711 5.062 4.350 0.001 0.000 0.295 10 T C -1.008 173.809 174.700 0.196 0.000 1.061 10 T CA -0.823 61.262 62.100 -0.024 0.000 1.000 10 T CB 1.601 70.480 68.868 0.019 0.000 1.103 10 T HN 0.783 nan 8.240 nan 0.000 0.486 11 T N 2.777 117.425 114.554 0.155 0.000 2.829 11 T HA 0.516 4.866 4.350 0.001 0.000 0.282 11 T C 0.212 174.981 174.700 0.115 0.000 0.990 11 T CA -0.750 61.480 62.100 0.215 0.000 1.028 11 T CB 0.548 69.548 68.868 0.219 0.000 0.951 11 T HN 0.513 nan 8.240 nan 0.000 0.460 12 L N 2.715 123.989 121.223 0.086 0.000 2.380 12 L HA 0.344 4.685 4.340 0.001 0.000 0.273 12 L C 2.013 178.903 176.870 0.032 0.000 1.138 12 L CA -0.364 54.520 54.840 0.074 0.000 0.832 12 L CB 0.188 42.294 42.059 0.078 0.000 1.124 12 L HN 0.981 nan 8.230 nan 0.000 0.454 13 E N 2.702 122.922 120.200 0.033 0.000 2.072 13 E HA -0.090 4.261 4.350 0.001 0.000 0.191 13 E C 1.171 177.775 176.600 0.006 0.000 0.985 13 E CA 1.769 58.180 56.400 0.019 0.000 0.801 13 E CB -0.280 29.431 29.700 0.018 0.000 0.750 13 E HN 0.616 nan 8.360 nan 0.000 0.452 14 K N 1.930 122.332 120.400 0.004 0.000 2.419 14 K HA 0.557 4.877 4.320 0.001 0.000 0.244 14 K C -2.790 173.801 176.600 -0.016 0.000 1.045 14 K CA -1.740 54.543 56.287 -0.007 0.000 1.004 14 K CB 0.350 32.845 32.500 -0.007 0.000 1.376 14 K HN 0.188 nan 8.250 nan 0.000 0.460 15 P HA 0.076 nan 4.420 nan 0.000 0.266 15 P C -0.205 177.074 177.300 -0.036 0.000 1.215 15 P CA -0.403 62.669 63.100 -0.046 0.000 0.763 15 P CB 0.907 32.569 31.700 -0.064 0.000 0.806 16 V N 3.707 123.599 119.914 -0.038 0.000 2.521 16 V HA 0.235 4.356 4.120 0.001 0.000 0.286 16 V C 0.868 176.950 176.094 -0.020 0.000 1.034 16 V CA -0.188 62.093 62.300 -0.030 0.000 1.045 16 V CB 0.170 31.968 31.823 -0.042 0.000 0.974 16 V HN 0.631 nan 8.190 nan 0.000 0.480 17 A N 4.330 127.143 122.820 -0.012 0.000 2.363 17 A HA 0.614 4.935 4.320 0.001 0.000 0.270 17 A C 1.341 178.927 177.584 0.003 0.000 1.121 17 A CA 0.290 52.324 52.037 -0.006 0.000 0.800 17 A CB 0.244 19.242 19.000 -0.005 0.000 1.052 17 A HN 2.063 nan 8.150 nan 0.000 0.493 18 G N 0.609 109.411 108.800 0.005 0.000 2.153 18 G HA2 0.136 4.097 3.960 0.001 0.000 0.252 18 G HA3 0.136 4.097 3.960 0.001 0.000 0.252 18 G C 0.573 175.485 174.900 0.020 0.000 0.994 18 G CA 0.518 45.625 45.100 0.012 0.000 0.698 18 G HN 2.084 nan 8.290 nan 0.000 0.521 19 A N 0.111 122.940 122.820 0.015 0.000 2.386 19 A HA 0.693 5.014 4.320 0.001 0.000 0.248 19 A C -0.936 176.657 177.584 0.015 0.000 1.082 19 A CA -0.592 51.457 52.037 0.021 0.000 0.789 19 A CB 0.189 19.196 19.000 0.012 0.000 1.025 19 A HN 0.244 nan 8.150 nan 0.000 0.490 20 P HA 0.119 nan 4.420 nan 0.000 0.270 20 P C 0.528 177.825 177.300 -0.005 0.000 1.223 20 P CA -0.187 62.901 63.100 -0.020 0.000 0.785 20 P CB 0.444 32.092 31.700 -0.087 0.000 0.923 21 Q N -0.150 119.648 119.800 -0.004 0.000 2.014 21 Q HA -0.083 4.258 4.340 0.001 0.000 0.207 21 Q C -0.012 176.002 176.000 0.023 0.000 0.993 21 Q CA 1.185 56.993 55.803 0.009 0.000 0.850 21 Q CB -0.188 28.550 28.738 0.000 0.000 0.916 21 Q HN 0.220 nan 8.270 nan 0.000 0.417 22 V N 1.327 121.245 119.914 0.007 0.000 2.409 22 V HA 0.288 4.409 4.120 0.001 0.000 0.290 22 V C -1.181 174.907 176.094 -0.009 0.000 1.017 22 V CA -0.636 61.679 62.300 0.024 0.000 0.841 22 V CB 1.559 33.391 31.823 0.016 0.000 1.003 22 V HN 0.127 nan 8.190 nan 0.000 0.426 23 L N 4.621 125.861 121.223 0.029 0.000 2.333 23 L HA 0.667 5.008 4.340 0.001 0.000 0.280 23 L C -0.334 176.538 176.870 0.003 0.000 1.004 23 L CA 0.096 54.883 54.840 -0.089 0.000 0.820 23 L CB 1.637 43.621 42.059 -0.125 0.000 1.247 23 L HN 0.778 nan 8.230 nan 0.000 0.416 24 E N 3.985 124.109 120.200 -0.126 0.000 2.199 24 E HA 0.440 4.791 4.350 0.001 0.000 0.269 24 E C -1.738 174.821 176.600 -0.069 0.000 0.899 24 E CA -0.616 55.801 56.400 0.029 0.000 0.772 24 E CB 1.139 30.886 29.700 0.079 0.000 1.155 24 E HN 0.517 nan 8.360 nan 0.000 0.408 25 F N 4.489 124.597 119.950 0.264 0.000 2.495 25 F HA 0.533 5.061 4.527 0.001 0.000 0.327 25 F C -0.222 175.698 175.800 0.200 0.000 1.103 25 F CA -0.581 57.558 58.000 0.232 0.000 0.949 25 F CB 1.153 40.292 39.000 0.231 0.000 1.142 25 F HN 0.432 nan 8.300 nan 0.000 0.457 26 F N -0.019 119.922 119.950 -0.014 0.000 2.789 26 F HA 0.809 5.337 4.527 0.002 0.000 0.319 26 F C -1.228 174.273 175.800 -0.498 0.000 1.168 26 F CA -1.391 56.487 58.000 -0.203 0.000 0.934 26 F CB 1.523 40.383 39.000 -0.233 0.000 1.375 26 F HN 0.321 nan 8.300 nan 0.000 0.480 27 S N 0.170 115.485 115.700 -0.642 0.000 2.536 27 S HA 0.525 4.996 4.470 0.001 0.000 0.271 27 S C -0.492 173.915 174.600 -0.322 0.000 1.134 27 S CA -0.549 57.120 58.200 -0.885 0.000 0.897 27 S CB 0.735 63.652 63.200 -0.472 0.000 1.094 27 S HN 0.595 nan 8.310 nan 0.000 0.473 28 F N 2.447 122.333 119.950 -0.106 0.000 2.641 28 F HA 0.225 4.752 4.527 0.001 0.000 0.298 28 F C 1.111 176.881 175.800 -0.049 0.000 1.146 28 F CA 0.547 58.391 58.000 -0.261 0.000 1.464 28 F CB -0.217 38.548 39.000 -0.392 0.000 1.101 28 F HN 0.600 nan 8.300 nan 0.000 0.585 29 F N -1.469 118.604 119.950 0.205 0.000 2.754 29 F HA 0.137 4.664 4.527 0.001 0.000 0.297 29 F C 1.430 177.345 175.800 0.192 0.000 1.122 29 F CA -0.412 57.699 58.000 0.185 0.000 1.400 29 F CB -0.240 38.828 39.000 0.113 0.000 1.117 29 F HN -0.179 nan 8.300 nan 0.000 0.587 30 C N 3.599 123.114 119.300 0.359 0.000 2.442 30 C HA 0.215 4.676 4.460 0.001 0.000 0.362 30 C C -0.869 174.307 174.990 0.311 0.000 1.242 30 C CA -1.942 57.246 59.018 0.284 0.000 1.741 30 C CB 0.131 27.990 27.740 0.199 0.000 2.378 30 C HN 0.162 nan 8.230 nan 0.000 0.549 31 P HA -0.170 nan 4.420 nan 0.000 0.213 31 P C 1.270 178.696 177.300 0.211 0.000 1.170 31 P CA 1.475 64.719 63.100 0.239 0.000 0.898 31 P CB -0.235 31.574 31.700 0.182 0.000 0.787 32 Y N -0.031 120.289 120.300 0.033 0.000 2.333 32 Y HA -0.215 4.336 4.550 0.001 0.000 0.290 32 Y C 2.131 177.992 175.900 -0.064 0.000 1.144 32 Y CA 0.415 58.499 58.100 -0.028 0.000 1.228 32 Y CB -1.147 37.269 38.460 -0.074 0.000 0.985 32 Y HN -0.018 nan 8.280 nan 0.000 0.542 33 C N -1.219 118.056 119.300 -0.040 0.000 2.440 33 C HA -0.173 4.288 4.460 0.001 0.000 0.278 33 C C 2.472 177.360 174.990 -0.171 0.000 1.295 33 C CA 0.950 59.927 59.018 -0.070 0.000 1.738 33 C CB -1.664 26.218 27.740 0.238 0.000 1.987 33 C HN 0.644 nan 8.230 nan 0.000 0.492 34 Y N 2.150 122.157 120.300 -0.489 0.000 2.181 34 Y HA -0.174 4.377 4.550 0.001 0.000 0.288 34 Y C 2.577 178.163 175.900 -0.523 0.000 1.146 34 Y CA 2.069 59.573 58.100 -0.993 0.000 1.164 34 Y CB -1.072 37.034 38.460 -0.590 0.000 0.982 34 Y HN 0.369 nan 8.280 nan 0.000 0.515 35 Q N -0.429 119.261 119.800 -0.184 0.000 2.050 35 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 35 Q C 2.094 178.000 176.000 -0.157 0.000 0.980 35 Q CA 1.949 57.644 55.803 -0.181 0.000 0.840 35 Q CB -0.859 27.867 28.738 -0.020 0.000 0.898 35 Q HN 0.338 nan 8.270 nan 0.000 0.424 36 F N 0.627 120.308 119.950 -0.449 0.000 2.091 36 F HA -0.160 4.367 4.527 0.002 0.000 0.299 36 F C 2.270 177.869 175.800 -0.335 0.000 1.103 36 F CA 1.771 59.517 58.000 -0.423 0.000 1.228 36 F CB -0.574 38.168 39.000 -0.430 0.000 0.984 36 F HN 0.246 nan 8.300 nan 0.000 0.477 37 E N -0.043 120.080 120.200 -0.127 0.000 2.005 37 E HA -0.131 4.220 4.350 0.001 0.000 0.191 37 E C 2.262 178.697 176.600 -0.274 0.000 0.987 37 E CA 1.372 57.676 56.400 -0.159 0.000 0.814 37 E CB -0.292 29.334 29.700 -0.123 0.000 0.772 37 E HN 0.104 nan 8.360 nan 0.000 0.453 38 E N -0.337 119.718 120.200 -0.242 0.000 2.072 38 E HA -0.074 4.277 4.350 0.001 0.000 0.190 38 E C 2.074 178.369 176.600 -0.509 0.000 0.982 38 E CA 0.970 57.216 56.400 -0.256 0.000 0.803 38 E CB 0.125 29.825 29.700 -0.000 0.000 0.755 38 E HN 0.161 nan 8.360 nan 0.000 0.453 39 V N 0.419 120.069 119.914 -0.438 0.000 2.403 39 V HA -0.121 4.000 4.120 0.001 0.000 0.239 39 V C 2.168 178.061 176.094 -0.334 0.000 1.041 39 V CA 0.649 62.749 62.300 -0.333 0.000 1.051 39 V CB -0.249 31.454 31.823 -0.199 0.000 0.704 39 V HN 0.131 nan 8.190 nan 0.000 0.472 40 L N -0.406 120.643 121.223 -0.290 0.000 2.217 40 L HA 0.087 4.427 4.340 0.001 0.000 0.211 40 L C 0.991 177.760 176.870 -0.169 0.000 1.107 40 L CA 1.219 55.942 54.840 -0.194 0.000 0.783 40 L CB -1.555 40.373 42.059 -0.217 0.000 0.919 40 L HN 0.565 nan 8.230 nan 0.000 0.442 41 H N -2.493 116.473 119.070 -0.173 0.000 2.756 41 H HA -0.181 4.375 4.556 0.001 0.000 0.315 41 H C 1.535 176.726 175.328 -0.229 0.000 1.210 41 H CA 0.232 56.186 56.048 -0.156 0.000 1.150 41 H CB -1.261 28.442 29.762 -0.098 0.000 1.463 41 H HN 0.103 nan 8.280 nan 0.000 0.427 42 I N -0.605 119.763 120.570 -0.337 0.000 2.151 42 I HA -0.302 3.869 4.170 0.001 0.000 0.243 42 I C 2.269 178.238 176.117 -0.246 0.000 1.080 42 I CA 1.926 62.929 61.300 -0.495 0.000 1.339 42 I CB -0.933 36.392 38.000 -1.125 0.000 1.039 42 I HN 0.422 nan 8.210 nan 0.000 0.409 43 S N 0.789 116.401 115.700 -0.146 0.000 2.353 43 S HA -0.194 4.277 4.470 0.001 0.000 0.222 43 S C 1.588 176.174 174.600 -0.024 0.000 1.035 43 S CA 1.534 59.705 58.200 -0.048 0.000 1.025 43 S CB -0.363 62.826 63.200 -0.018 0.000 0.902 43 S HN 0.451 nan 8.310 nan 0.000 0.440 44 D N 1.531 121.926 120.400 -0.009 0.000 2.123 44 D HA -0.079 4.562 4.640 0.001 0.000 0.196 44 D C 1.759 178.043 176.300 -0.026 0.000 0.992 44 D CA 0.844 54.838 54.000 -0.009 0.000 0.833 44 D CB -0.563 40.231 40.800 -0.010 0.000 0.954 44 D HN 0.364 nan 8.370 nan 0.000 0.455 45 N N 0.383 119.059 118.700 -0.040 0.000 2.188 45 N HA -0.087 4.654 4.740 0.001 0.000 0.184 45 N C 2.037 177.528 175.510 -0.032 0.000 1.018 45 N CA 0.485 53.507 53.050 -0.046 0.000 0.858 45 N CB 0.119 38.564 38.487 -0.071 0.000 0.989 45 N HN 0.062 nan 8.380 nan 0.000 0.426 46 V N 2.364 122.263 119.914 -0.025 0.000 2.307 46 V HA -0.235 3.886 4.120 0.001 0.000 0.245 46 V C 2.874 178.966 176.094 -0.004 0.000 1.045 46 V CA 2.397 64.700 62.300 0.004 0.000 1.024 46 V CB -0.766 31.083 31.823 0.042 0.000 0.651 46 V HN 0.445 nan 8.190 nan 0.000 0.449 47 K N 0.252 120.649 120.400 -0.005 0.000 2.063 47 K HA -0.247 4.074 4.320 0.001 0.000 0.208 47 K C 2.071 178.665 176.600 -0.010 0.000 1.048 47 K CA 1.990 58.274 56.287 -0.005 0.000 0.928 47 K CB -0.733 31.766 32.500 -0.002 0.000 0.713 47 K HN 0.569 nan 8.250 nan 0.000 0.442 48 K N -0.106 120.285 120.400 -0.015 0.000 2.209 48 K HA -0.088 4.233 4.320 0.001 0.000 0.204 48 K C 1.990 178.582 176.600 -0.015 0.000 1.048 48 K CA 1.549 57.826 56.287 -0.016 0.000 0.940 48 K CB 0.050 32.537 32.500 -0.022 0.000 0.729 48 K HN 0.370 nan 8.250 nan 0.000 0.451 49 K N 0.140 120.531 120.400 -0.015 0.000 2.353 49 K HA 0.178 4.499 4.320 0.001 0.000 0.195 49 K C 0.118 176.708 176.600 -0.017 0.000 1.031 49 K CA -0.181 56.098 56.287 -0.014 0.000 1.079 49 K CB 0.455 32.947 32.500 -0.014 0.000 0.857 49 K HN 0.018 nan 8.250 nan 0.000 0.535 50 L N 3.824 125.036 121.223 -0.017 0.000 2.456 50 L HA 0.101 4.442 4.340 0.001 0.000 0.272 50 L C -1.696 175.164 176.870 -0.018 0.000 1.189 50 L CA -1.606 53.222 54.840 -0.020 0.000 0.846 50 L CB 0.076 42.126 42.059 -0.016 0.000 1.111 50 L HN 0.005 nan 8.230 nan 0.000 0.475 51 P HA 0.096 nan 4.420 nan 0.000 0.274 51 P C -0.453 176.838 177.300 -0.014 0.000 1.260 51 P CA -0.360 62.729 63.100 -0.018 0.000 0.793 51 P CB 0.295 31.981 31.700 -0.023 0.000 1.048 52 E N -0.732 119.461 120.200 -0.012 0.000 2.414 52 E HA 0.359 4.710 4.350 0.001 0.000 0.263 52 E C 1.292 177.887 176.600 -0.009 0.000 1.000 52 E CA 0.102 56.497 56.400 -0.009 0.000 0.914 52 E CB -1.155 28.541 29.700 -0.007 0.000 0.948 52 E HN 0.874 nan 8.360 nan 0.000 0.444 53 G N 0.508 109.304 108.800 -0.007 0.000 2.162 53 G HA2 -0.190 3.771 3.960 0.001 0.000 0.260 53 G HA3 -0.190 3.771 3.960 0.001 0.000 0.260 53 G C 0.398 175.293 174.900 -0.007 0.000 0.976 53 G CA 0.298 45.395 45.100 -0.006 0.000 0.655 53 G HN 1.336 nan 8.290 nan 0.000 0.533 54 V N 0.807 120.716 119.914 -0.009 0.000 2.394 54 V HA 0.591 4.712 4.120 0.001 0.000 0.282 54 V C 0.511 176.600 176.094 -0.007 0.000 1.031 54 V CA -0.513 61.782 62.300 -0.010 0.000 0.881 54 V CB 1.745 33.560 31.823 -0.014 0.000 0.982 54 V HN 0.350 nan 8.190 nan 0.000 0.451 55 K N 4.410 124.805 120.400 -0.007 0.000 2.203 55 K HA 0.632 4.953 4.320 0.001 0.000 0.251 55 K C -0.885 175.708 176.600 -0.012 0.000 0.944 55 K CA -0.761 55.522 56.287 -0.007 0.000 0.829 55 K CB 1.585 34.081 32.500 -0.006 0.000 1.125 55 K HN 0.596 nan 8.250 nan 0.000 0.430 56 M N 2.600 122.194 119.600 -0.009 0.000 2.180 56 M HA 0.222 4.703 4.480 0.001 0.000 0.350 56 M C -0.832 175.449 176.300 -0.031 0.000 1.125 56 M CA -0.307 54.984 55.300 -0.014 0.000 1.031 56 M CB 1.848 34.451 32.600 0.004 0.000 1.623 56 M HN 0.581 nan 8.290 nan 0.000 0.451 57 T N 3.575 118.074 114.554 -0.091 0.000 2.829 57 T HA 0.428 4.779 4.350 0.001 0.000 0.280 57 T C -0.665 173.908 174.700 -0.211 0.000 0.999 57 T CA -0.775 61.221 62.100 -0.175 0.000 0.983 57 T CB 1.826 70.484 68.868 -0.349 0.000 0.968 57 T HN 0.514 nan 8.240 nan 0.000 0.446 58 K N 2.630 123.002 120.400 -0.046 0.000 2.463 58 K HA 0.495 4.816 4.320 0.001 0.000 0.255 58 K C -1.639 175.231 176.600 0.450 0.000 0.942 58 K CA -0.668 55.688 56.287 0.115 0.000 0.814 58 K CB 0.933 33.575 32.500 0.236 0.000 1.122 58 K HN 0.447 nan 8.250 nan 0.000 0.425 59 Y N 1.491 121.894 120.300 0.172 0.000 2.509 59 Y HA 0.295 4.846 4.550 0.002 0.000 0.341 59 Y C 0.297 176.228 175.900 0.051 0.000 1.038 59 Y CA -1.225 56.995 58.100 0.200 0.000 1.089 59 Y CB 1.184 39.622 38.460 -0.037 0.000 1.241 59 Y HN 0.529 nan 8.280 nan 0.000 0.468 60 H N 2.074 121.140 119.070 -0.006 0.000 2.472 60 H HA 0.608 5.165 4.556 0.001 0.000 0.335 60 H C -0.941 174.260 175.328 -0.212 0.000 1.136 60 H CA -0.497 55.213 56.048 -0.563 0.000 1.264 60 H CB 1.825 31.212 29.762 -0.625 0.000 1.486 60 H HN 0.556 nan 8.280 nan 0.000 0.517 61 V N 2.275 121.769 119.914 -0.699 0.000 2.881 61 V HA 0.317 4.438 4.120 0.001 0.000 0.316 61 V C 0.319 176.132 176.094 -0.468 0.000 1.070 61 V CA -0.903 61.083 62.300 -0.524 0.000 0.976 61 V CB 1.887 33.166 31.823 -0.906 0.000 1.038 61 V HN 0.733 nan 8.190 nan 0.000 0.446 62 N N 1.589 120.108 118.700 -0.301 0.000 2.409 62 N HA 0.062 4.802 4.740 0.001 0.000 0.174 62 N C 1.207 176.648 175.510 -0.114 0.000 1.037 62 N CA 1.327 54.309 53.050 -0.114 0.000 0.898 62 N CB -0.361 38.125 38.487 -0.000 0.000 1.010 62 N HN 0.944 nan 8.380 nan 0.000 0.445 63 F N -0.210 119.707 119.950 -0.054 0.000 2.724 63 F HA 0.230 4.757 4.527 0.001 0.000 0.297 63 F C 0.373 176.121 175.800 -0.086 0.000 1.200 63 F CA 0.059 58.020 58.000 -0.066 0.000 1.468 63 F CB -0.760 38.202 39.000 -0.064 0.000 1.116 63 F HN -0.180 nan 8.300 nan 0.000 0.599 64 M N 0.389 119.933 119.600 -0.093 0.000 2.395 64 M HA 0.520 5.001 4.480 0.001 0.000 0.307 64 M C 0.793 176.836 176.300 -0.428 0.000 1.091 64 M CA -0.225 54.988 55.300 -0.145 0.000 0.919 64 M CB 2.183 34.741 32.600 -0.070 0.000 1.662 64 M HN 0.193 nan 8.290 nan 0.000 0.440 65 G N 1.684 110.067 108.800 -0.696 0.000 2.136 65 G HA2 -0.050 3.911 3.960 0.001 0.000 0.242 65 G HA3 -0.050 3.911 3.960 0.001 0.000 0.242 65 G C 0.534 175.157 174.900 -0.462 0.000 0.989 65 G CA 0.345 44.733 45.100 -1.186 0.000 0.682 65 G HN 1.469 nan 8.290 nan 0.000 0.522 66 G N 0.061 108.722 108.800 -0.232 0.000 2.611 66 G HA2 -0.347 3.614 3.960 0.001 0.000 0.301 66 G HA3 -0.347 3.614 3.960 0.001 0.000 0.301 66 G C 0.738 175.618 174.900 -0.034 0.000 1.233 66 G CA 1.243 46.287 45.100 -0.093 0.000 0.993 66 G HN 1.208 nan 8.290 nan 0.000 0.553 67 D N -0.237 120.166 120.400 0.005 0.000 2.224 67 D HA 0.127 4.768 4.640 0.001 0.000 0.205 67 D C 2.567 178.919 176.300 0.087 0.000 0.965 67 D CA 1.100 55.127 54.000 0.045 0.000 0.852 67 D CB -0.086 40.742 40.800 0.047 0.000 0.947 67 D HN 0.317 nan 8.370 nan 0.000 0.494 68 L N -0.431 120.856 121.223 0.106 0.000 2.141 68 L HA 0.016 4.357 4.340 0.001 0.000 0.209 68 L C 2.198 179.231 176.870 0.273 0.000 1.094 68 L CA 1.215 56.178 54.840 0.206 0.000 0.763 68 L CB -0.471 41.772 42.059 0.306 0.000 0.908 68 L HN 0.192 nan 8.230 nan 0.000 0.437 69 G N -0.367 108.556 108.800 0.204 0.000 2.432 69 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 69 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 69 G C 1.615 176.639 174.900 0.207 0.000 1.135 69 G CA 0.744 45.999 45.100 0.259 0.000 0.767 69 G HN 0.222 nan 8.290 nan 0.000 0.550 70 K N 0.516 120.995 120.400 0.131 0.000 2.062 70 K HA -0.027 4.294 4.320 0.001 0.000 0.205 70 K C 2.067 178.734 176.600 0.112 0.000 1.051 70 K CA 1.303 57.648 56.287 0.097 0.000 0.941 70 K CB -0.062 32.481 32.500 0.072 0.000 0.719 70 K HN 0.092 nan 8.250 nan 0.000 0.440 71 D N 0.258 120.764 120.400 0.177 0.000 2.178 71 D HA -0.135 4.505 4.640 0.001 0.000 0.201 71 D C 1.808 178.265 176.300 0.262 0.000 0.980 71 D CA 0.925 55.099 54.000 0.290 0.000 0.842 71 D CB 0.042 41.029 40.800 0.312 0.000 0.948 71 D HN 0.209 nan 8.370 nan 0.000 0.472 72 L N 0.557 121.867 121.223 0.145 0.000 2.109 72 L HA -0.110 4.231 4.340 0.001 0.000 0.207 72 L C 2.464 179.201 176.870 -0.222 0.000 1.086 72 L CA 0.958 55.789 54.840 -0.014 0.000 0.760 72 L CB -0.413 41.623 42.059 -0.039 0.000 0.910 72 L HN -0.017 nan 8.230 nan 0.000 0.437 73 T N -1.268 113.185 114.554 -0.168 0.000 2.821 73 T HA -0.265 4.086 4.350 0.001 0.000 0.267 73 T C 1.822 176.525 174.700 0.005 0.000 1.046 73 T CA 1.322 63.407 62.100 -0.026 0.000 1.139 73 T CB -0.081 68.856 68.868 0.115 0.000 0.871 73 T HN 0.337 nan 8.240 nan 0.000 0.454 74 Q N 0.350 120.102 119.800 -0.079 0.000 2.123 74 Q HA 0.039 4.380 4.340 0.001 0.000 0.199 74 Q C 2.442 178.306 176.000 -0.227 0.000 0.966 74 Q CA 1.116 56.727 55.803 -0.320 0.000 0.845 74 Q CB -0.217 28.093 28.738 -0.712 0.000 0.907 74 Q HN 0.532 nan 8.270 nan 0.000 0.439 75 A N 0.504 123.409 122.820 0.141 0.000 1.969 75 A HA -0.181 4.139 4.320 0.001 0.000 0.218 75 A C 1.787 179.597 177.584 0.377 0.000 1.169 75 A CA 0.915 53.177 52.037 0.376 0.000 0.635 75 A CB -1.195 18.120 19.000 0.524 0.000 0.810 75 A HN 0.799 nan 8.150 nan 0.000 0.445 76 W N 0.644 122.030 121.300 0.144 0.000 2.388 76 W HA -0.138 4.522 4.660 0.001 0.000 0.294 76 W C 2.186 178.794 176.519 0.149 0.000 1.212 76 W CA 1.356 58.832 57.345 0.218 0.000 1.271 76 W CB -0.029 29.540 29.460 0.181 0.000 1.126 76 W HN 0.433 nan 8.180 nan 0.000 0.535 77 A N 0.148 122.965 122.820 -0.006 0.000 1.930 77 A HA -0.156 4.164 4.320 0.001 0.000 0.217 77 A C 1.985 179.461 177.584 -0.181 0.000 1.175 77 A CA 1.893 53.834 52.037 -0.159 0.000 0.627 77 A CB -1.074 17.813 19.000 -0.188 0.000 0.815 77 A HN 0.119 nan 8.150 nan 0.000 0.443 78 V N -0.119 119.713 119.914 -0.136 0.000 2.407 78 V HA -0.241 3.879 4.120 0.001 0.000 0.248 78 V C 3.032 179.127 176.094 0.002 0.000 1.055 78 V CA 1.857 64.080 62.300 -0.127 0.000 1.049 78 V CB -1.197 30.488 31.823 -0.230 0.000 0.662 78 V HN 0.610 nan 8.190 nan 0.000 0.455 79 A N -0.533 122.345 122.820 0.095 0.000 1.902 79 A HA -0.222 4.099 4.320 0.001 0.000 0.217 79 A C 2.258 179.731 177.584 -0.186 0.000 1.181 79 A CA 2.158 54.243 52.037 0.080 0.000 0.623 79 A CB -0.446 18.528 19.000 -0.044 0.000 0.818 79 A HN 0.480 nan 8.150 nan 0.000 0.443 80 M N -0.676 118.698 119.600 -0.377 0.000 2.099 80 M HA -0.135 4.346 4.480 0.001 0.000 0.262 80 M C 2.593 178.805 176.300 -0.147 0.000 1.067 80 M CA 1.425 56.542 55.300 -0.304 0.000 1.124 80 M CB -0.486 31.922 32.600 -0.321 0.000 1.353 80 M HN 0.491 nan 8.290 nan 0.000 0.410 81 A N 0.514 123.258 122.820 -0.127 0.000 1.877 81 A HA -0.126 4.195 4.320 0.001 0.000 0.216 81 A C 2.017 179.575 177.584 -0.044 0.000 1.186 81 A CA 1.444 53.429 52.037 -0.086 0.000 0.620 81 A CB -0.918 18.020 19.000 -0.103 0.000 0.822 81 A HN 0.481 nan 8.150 nan 0.000 0.443 82 L N -1.222 119.993 121.223 -0.014 0.000 2.478 82 L HA 0.140 4.481 4.340 0.001 0.000 0.223 82 L C 1.631 178.514 176.870 0.023 0.000 1.140 82 L CA 0.504 55.361 54.840 0.029 0.000 0.842 82 L CB -0.384 41.735 42.059 0.100 0.000 0.953 82 L HN 0.618 nan 8.230 nan 0.000 0.452 83 G N 0.670 109.464 108.800 -0.010 0.000 2.198 83 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 83 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 83 G C 0.540 175.439 174.900 -0.000 0.000 1.042 83 G CA 0.357 45.448 45.100 -0.016 0.000 0.791 83 G HN 0.338 nan 8.290 nan 0.000 0.502 84 V N -3.217 116.704 119.914 0.010 0.000 3.043 84 V HA 0.498 4.619 4.120 0.001 0.000 0.357 84 V C 1.621 177.711 176.094 -0.008 0.000 1.372 84 V CA 0.808 63.117 62.300 0.015 0.000 1.214 84 V CB 0.277 32.129 31.823 0.048 0.000 1.224 84 V HN 0.261 nan 8.190 nan 0.000 0.507 85 E N 2.689 122.869 120.200 -0.032 0.000 2.086 85 E HA -0.265 4.086 4.350 0.001 0.000 0.200 85 E C 1.865 178.557 176.600 0.154 0.000 1.012 85 E CA 2.124 58.539 56.400 0.025 0.000 0.812 85 E CB -0.256 29.452 29.700 0.014 0.000 0.743 85 E HN 0.908 nan 8.360 nan 0.000 0.453 86 D N 0.212 120.670 120.400 0.096 0.000 2.310 86 D HA -0.156 4.485 4.640 0.001 0.000 0.212 86 D C 1.225 177.562 176.300 0.061 0.000 0.965 86 D CA 0.791 54.847 54.000 0.093 0.000 0.879 86 D CB 0.029 40.868 40.800 0.066 0.000 0.921 86 D HN 0.062 nan 8.370 nan 0.000 0.510 87 K N 0.539 120.953 120.400 0.022 0.000 2.262 87 K HA 0.050 4.370 4.320 0.001 0.000 0.200 87 K C 2.176 178.736 176.600 -0.065 0.000 1.049 87 K CA 0.803 57.078 56.287 -0.020 0.000 0.979 87 K CB 0.434 32.910 32.500 -0.041 0.000 0.773 87 K HN 0.333 nan 8.250 nan 0.000 0.474 88 V N -2.405 117.458 119.914 -0.084 0.000 3.621 88 V HA 0.087 4.208 4.120 0.001 0.000 0.263 88 V C 1.829 177.914 176.094 -0.015 0.000 1.272 88 V CA 0.418 62.612 62.300 -0.177 0.000 1.080 88 V CB -0.152 31.360 31.823 -0.518 0.000 0.816 88 V HN -0.049 nan 8.190 nan 0.000 0.451 89 T N 1.903 116.575 114.554 0.196 0.000 2.607 89 T HA -0.195 4.156 4.350 0.001 0.000 0.267 89 T C 1.946 176.821 174.700 0.292 0.000 1.049 89 T CA 2.438 64.747 62.100 0.347 0.000 1.162 89 T CB -0.391 68.694 68.868 0.361 0.000 0.863 89 T HN 0.381 nan 8.240 nan 0.000 0.424 90 V N 2.154 122.198 119.914 0.217 0.000 2.307 90 V HA -0.082 4.039 4.120 0.001 0.000 0.245 90 V C -0.542 175.596 176.094 0.073 0.000 1.045 90 V CA 1.599 64.016 62.300 0.195 0.000 1.024 90 V CB -1.506 30.411 31.823 0.157 0.000 0.651 90 V HN 0.364 nan 8.190 nan 0.000 0.449 91 P HA -0.128 nan 4.420 nan 0.000 0.218 91 P C 1.861 179.066 177.300 -0.160 0.000 1.148 91 P CA 1.403 64.457 63.100 -0.077 0.000 0.822 91 P CB -0.014 31.617 31.700 -0.114 0.000 0.784 92 L N -3.099 117.955 121.223 -0.281 0.000 2.072 92 L HA -0.112 4.228 4.340 0.001 0.000 0.205 92 L C 2.288 178.894 176.870 -0.440 0.000 1.079 92 L CA 1.148 55.649 54.840 -0.564 0.000 0.752 92 L CB -0.796 40.524 42.059 -1.232 0.000 0.906 92 L HN -0.095 nan 8.230 nan 0.000 0.436 93 F N 0.829 120.635 119.950 -0.240 0.000 2.102 93 F HA -0.212 4.316 4.527 0.001 0.000 0.298 93 F C 2.602 178.139 175.800 -0.438 0.000 1.105 93 F CA 1.451 59.282 58.000 -0.281 0.000 1.239 93 F CB -0.381 38.290 39.000 -0.548 0.000 0.991 93 F HN 0.091 nan 8.300 nan 0.000 0.474 94 E N -0.626 119.509 120.200 -0.109 0.000 2.051 94 E HA -0.154 4.196 4.350 0.001 0.000 0.192 94 E C 2.562 179.148 176.600 -0.023 0.000 0.991 94 E CA 1.028 57.416 56.400 -0.021 0.000 0.799 94 E CB -0.738 28.985 29.700 0.039 0.000 0.748 94 E HN 0.460 nan 8.360 nan 0.000 0.449 95 G N 0.868 109.621 108.800 -0.077 0.000 2.432 95 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 95 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 95 G C 1.703 176.546 174.900 -0.096 0.000 1.135 95 G CA 0.674 45.723 45.100 -0.085 0.000 0.767 95 G HN 0.107 nan 8.290 nan 0.000 0.550 96 V N -0.116 119.709 119.914 -0.148 0.000 2.379 96 V HA -0.100 4.020 4.120 0.001 0.000 0.243 96 V C 2.758 178.801 176.094 -0.085 0.000 1.035 96 V CA 1.972 64.149 62.300 -0.204 0.000 1.035 96 V CB -0.249 31.323 31.823 -0.418 0.000 0.673 96 V HN 0.382 nan 8.190 nan 0.000 0.457 97 Q N -0.592 119.208 119.800 -0.000 0.000 2.200 97 Q HA -0.025 4.316 4.340 0.001 0.000 0.197 97 Q C 2.174 178.261 176.000 0.145 0.000 0.953 97 Q CA 0.832 56.705 55.803 0.118 0.000 0.851 97 Q CB 0.148 29.033 28.738 0.245 0.000 0.938 97 Q HN 0.498 nan 8.270 nan 0.000 0.488 98 K N 0.557 121.050 120.400 0.157 0.000 2.019 98 K HA -0.070 4.251 4.320 0.001 0.000 0.209 98 K C 2.210 178.860 176.600 0.083 0.000 1.032 98 K CA 1.698 58.074 56.287 0.148 0.000 0.947 98 K CB -0.080 32.540 32.500 0.200 0.000 0.757 98 K HN 0.194 nan 8.250 nan 0.000 0.444 99 T N -1.122 113.466 114.554 0.057 0.000 3.023 99 T HA -0.038 4.313 4.350 0.001 0.000 0.266 99 T C 0.280 174.994 174.700 0.023 0.000 1.093 99 T CA 0.581 62.701 62.100 0.034 0.000 1.129 99 T CB -0.224 68.655 68.868 0.019 0.000 0.899 99 T HN 0.434 nan 8.240 nan 0.000 0.491 100 Q N 1.113 120.924 119.800 0.018 0.000 2.452 100 Q HA -0.156 4.185 4.340 0.001 0.000 0.318 100 Q C 0.557 176.559 176.000 0.003 0.000 1.386 100 Q CA 0.796 56.607 55.803 0.013 0.000 0.872 100 Q CB -2.282 26.478 28.738 0.036 0.000 1.151 100 Q HN 0.872 nan 8.270 nan 0.000 0.417 101 T N -3.519 111.026 114.554 -0.015 0.000 3.040 101 T HA 0.338 4.688 4.350 0.001 0.000 0.250 101 T C 0.640 175.321 174.700 -0.032 0.000 1.058 101 T CA -0.143 61.945 62.100 -0.020 0.000 0.988 101 T CB 0.396 69.249 68.868 -0.025 0.000 0.993 101 T HN 0.334 nan 8.240 nan 0.000 0.519 102 I N 2.655 123.198 120.570 -0.045 0.000 2.337 102 I HA 0.421 4.592 4.170 0.001 0.000 0.285 102 I C 0.651 176.759 176.117 -0.014 0.000 1.041 102 I CA -0.794 60.474 61.300 -0.052 0.000 1.199 102 I CB 0.998 38.934 38.000 -0.107 0.000 1.370 102 I HN -0.050 nan 8.210 nan 0.000 0.470 103 R N 3.128 123.635 120.500 0.012 0.000 2.487 103 R HA 0.280 4.621 4.340 0.001 0.000 0.272 103 R C 0.142 176.478 176.300 0.060 0.000 0.928 103 R CA 0.058 56.188 56.100 0.050 0.000 1.077 103 R CB 0.585 30.910 30.300 0.040 0.000 1.265 103 R HN 0.659 nan 8.270 nan 0.000 0.537 104 S N -2.152 113.570 115.700 0.036 0.000 2.636 104 S HA 0.544 5.014 4.470 0.001 0.000 0.268 104 S C 0.715 175.321 174.600 0.009 0.000 1.159 104 S CA -0.218 58.003 58.200 0.035 0.000 0.815 104 S CB 1.208 64.418 63.200 0.017 0.000 1.130 104 S HN -0.054 nan 8.310 nan 0.000 0.471 105 A N 1.749 124.571 122.820 0.003 0.000 1.917 105 A HA -0.065 4.256 4.320 0.001 0.000 0.219 105 A C 2.288 179.795 177.584 -0.129 0.000 1.182 105 A CA 2.756 54.762 52.037 -0.052 0.000 0.633 105 A CB -1.797 17.162 19.000 -0.068 0.000 0.819 105 A HN 1.652 nan 8.150 nan 0.000 0.448 106 S N 0.145 115.777 115.700 -0.113 0.000 2.419 106 S HA -0.163 4.308 4.470 0.001 0.000 0.233 106 S C 1.326 175.853 174.600 -0.122 0.000 1.016 106 S CA 1.261 59.382 58.200 -0.132 0.000 0.974 106 S CB -0.464 62.678 63.200 -0.096 0.000 0.786 106 S HN 0.582 nan 8.310 nan 0.000 0.492 107 D N 1.889 122.238 120.400 -0.084 0.000 2.178 107 D HA 0.047 4.688 4.640 0.001 0.000 0.202 107 D C 1.894 178.142 176.300 -0.085 0.000 0.974 107 D CA 0.873 54.828 54.000 -0.075 0.000 0.841 107 D CB -0.274 40.496 40.800 -0.051 0.000 0.953 107 D HN 0.457 nan 8.370 nan 0.000 0.478 108 I N 0.695 121.218 120.570 -0.077 0.000 2.252 108 I HA -0.219 3.951 4.170 0.001 0.000 0.245 108 I C 2.665 178.736 176.117 -0.077 0.000 1.102 108 I CA 0.741 62.026 61.300 -0.025 0.000 1.385 108 I CB -0.234 37.793 38.000 0.045 0.000 1.064 108 I HN -0.102 nan 8.210 nan 0.000 0.414 109 R N 1.194 121.513 120.500 -0.303 0.000 2.091 109 R HA -0.209 4.132 4.340 0.001 0.000 0.238 109 R C 1.882 177.959 176.300 -0.372 0.000 1.136 109 R CA 1.987 57.677 56.100 -0.682 0.000 0.959 109 R CB -0.185 29.788 30.300 -0.545 0.000 0.856 109 R HN 0.306 nan 8.270 nan 0.000 0.437 110 D N -0.134 120.146 120.400 -0.201 0.000 2.149 110 D HA -0.142 4.498 4.640 0.001 0.000 0.198 110 D C 1.933 178.178 176.300 -0.091 0.000 0.990 110 D CA 1.248 55.172 54.000 -0.126 0.000 0.839 110 D CB -0.148 40.596 40.800 -0.095 0.000 0.948 110 D HN 0.116 nan 8.370 nan 0.000 0.460 111 V N 0.714 120.582 119.914 -0.077 0.000 2.287 111 V HA -0.260 3.861 4.120 0.001 0.000 0.248 111 V C 2.217 178.236 176.094 -0.125 0.000 1.053 111 V CA 1.432 63.668 62.300 -0.107 0.000 1.027 111 V CB -0.612 31.122 31.823 -0.147 0.000 0.646 111 V HN 0.068 nan 8.190 nan 0.000 0.447 112 F N -0.397 119.427 119.950 -0.210 0.000 2.134 112 F HA -0.105 4.423 4.527 0.001 0.000 0.299 112 F C 2.220 177.942 175.800 -0.130 0.000 1.097 112 F CA 1.553 59.456 58.000 -0.162 0.000 1.264 112 F CB -0.546 38.308 39.000 -0.243 0.000 1.001 112 F HN 0.047 nan 8.300 nan 0.000 0.479 113 I N -0.139 120.437 120.570 0.011 0.000 2.286 113 I HA -0.334 3.837 4.170 0.001 0.000 0.248 113 I C 2.196 178.305 176.117 -0.014 0.000 1.115 113 I CA 1.365 62.659 61.300 -0.011 0.000 1.392 113 I CB -0.551 37.416 38.000 -0.054 0.000 1.065 113 I HN 0.248 nan 8.210 nan 0.000 0.418 114 N N 0.826 119.505 118.700 -0.035 0.000 2.244 114 N HA -0.113 4.628 4.740 0.001 0.000 0.183 114 N C 1.753 177.241 175.510 -0.037 0.000 1.016 114 N CA 1.237 54.264 53.050 -0.039 0.000 0.866 114 N CB 0.041 38.497 38.487 -0.053 0.000 0.980 114 N HN 0.310 nan 8.380 nan 0.000 0.430 115 A N 0.216 123.007 122.820 -0.048 0.000 2.206 115 A HA 0.245 4.565 4.320 0.001 0.000 0.211 115 A C 1.468 179.046 177.584 -0.010 0.000 1.158 115 A CA 1.117 53.125 52.037 -0.048 0.000 0.761 115 A CB -0.108 18.831 19.000 -0.102 0.000 0.801 115 A HN 0.373 nan 8.150 nan 0.000 0.473 116 G N -1.484 107.321 108.800 0.008 0.000 2.168 116 G HA2 -0.131 3.830 3.960 0.001 0.000 0.197 116 G HA3 -0.131 3.830 3.960 0.001 0.000 0.197 116 G C -0.126 174.802 174.900 0.047 0.000 0.997 116 G CA -0.051 45.062 45.100 0.022 0.000 0.658 116 G HN 0.245 nan 8.290 nan 0.000 0.513 117 I N 1.547 122.164 120.570 0.078 0.000 2.395 117 I HA 0.301 4.471 4.170 0.001 0.000 0.289 117 I C 0.915 177.089 176.117 0.095 0.000 1.023 117 I CA -0.720 60.653 61.300 0.122 0.000 1.350 117 I CB 0.991 39.135 38.000 0.240 0.000 1.409 117 I HN 0.077 nan 8.210 nan 0.000 0.507 118 K N 3.912 124.361 120.400 0.082 0.000 2.382 118 K HA 0.177 4.498 4.320 0.001 0.000 0.275 118 K C 1.350 177.999 176.600 0.082 0.000 1.009 118 K CA 0.054 56.379 56.287 0.062 0.000 0.970 118 K CB 0.706 33.235 32.500 0.050 0.000 0.934 118 K HN 0.808 nan 8.250 nan 0.000 0.479 119 G N 2.502 111.334 108.800 0.053 0.000 2.440 119 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 119 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 119 G C 0.998 175.952 174.900 0.090 0.000 1.154 119 G CA 0.819 45.955 45.100 0.060 0.000 0.767 119 G HN 0.647 nan 8.290 nan 0.000 0.552 120 E N 0.363 120.599 120.200 0.059 0.000 2.058 120 E HA -0.090 4.261 4.350 0.001 0.000 0.194 120 E C 2.277 178.911 176.600 0.057 0.000 0.997 120 E CA 1.344 57.773 56.400 0.048 0.000 0.801 120 E CB -0.228 29.491 29.700 0.032 0.000 0.746 120 E HN 0.495 nan 8.360 nan 0.000 0.450 121 E N -0.295 119.947 120.200 0.070 0.000 2.077 121 E HA -0.202 4.149 4.350 0.001 0.000 0.193 121 E C 1.862 178.507 176.600 0.075 0.000 0.989 121 E CA 0.996 57.435 56.400 0.066 0.000 0.800 121 E CB -0.387 29.357 29.700 0.074 0.000 0.746 121 E HN 0.431 nan 8.360 nan 0.000 0.452 122 Y N 1.251 121.542 120.300 -0.014 0.000 2.114 122 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 122 Y C 1.756 177.644 175.900 -0.020 0.000 1.143 122 Y CA 2.306 60.370 58.100 -0.059 0.000 1.135 122 Y CB -0.313 38.078 38.460 -0.114 0.000 0.980 122 Y HN 0.065 nan 8.280 nan 0.000 0.499 123 D N 0.199 120.625 120.400 0.044 0.000 2.123 123 D HA -0.208 4.433 4.640 0.001 0.000 0.196 123 D C 2.275 178.572 176.300 -0.005 0.000 0.992 123 D CA 1.532 55.526 54.000 -0.011 0.000 0.833 123 D CB -0.638 40.181 40.800 0.032 0.000 0.954 123 D HN 0.502 nan 8.370 nan 0.000 0.455 124 A N 1.139 123.957 122.820 -0.003 0.000 1.877 124 A HA -0.055 4.266 4.320 0.001 0.000 0.216 124 A C 2.345 179.913 177.584 -0.027 0.000 1.186 124 A CA 2.322 54.358 52.037 -0.001 0.000 0.620 124 A CB -0.726 18.277 19.000 0.005 0.000 0.822 124 A HN 0.245 nan 8.150 nan 0.000 0.443 125 A N -1.419 121.358 122.820 -0.071 0.000 1.902 125 A HA -0.179 4.142 4.320 0.001 0.000 0.217 125 A C 2.091 179.584 177.584 -0.152 0.000 1.181 125 A CA 1.318 53.287 52.037 -0.113 0.000 0.623 125 A CB -0.930 17.986 19.000 -0.140 0.000 0.818 125 A HN 0.846 nan 8.150 nan 0.000 0.443 126 W N 1.241 122.294 121.300 -0.411 0.000 2.325 126 W HA -0.162 4.499 4.660 0.001 0.000 0.299 126 W C 0.886 177.275 176.519 -0.216 0.000 1.215 126 W CA 1.921 59.025 57.345 -0.403 0.000 1.244 126 W CB -0.228 28.926 29.460 -0.511 0.000 1.140 126 W HN 0.399 nan 8.180 nan 0.000 0.523 127 N N 0.785 119.493 118.700 0.012 0.000 2.336 127 N HA -0.062 4.678 4.740 0.001 0.000 0.189 127 N C 0.704 176.191 175.510 -0.039 0.000 1.113 127 N CA 0.677 53.723 53.050 -0.007 0.000 0.858 127 N CB 0.195 38.723 38.487 0.067 0.000 0.970 127 N HN -0.029 nan 8.380 nan 0.000 0.471 128 S N -0.044 115.617 115.700 -0.065 0.000 2.589 128 S HA 0.056 4.527 4.470 0.001 0.000 0.265 128 S C 1.082 175.680 174.600 -0.003 0.000 1.342 128 S CA -0.604 57.583 58.200 -0.022 0.000 1.005 128 S CB 0.643 63.819 63.200 -0.041 0.000 0.909 128 S HN 0.161 nan 8.310 nan 0.000 0.555 129 F N 1.861 121.762 119.950 -0.081 0.000 2.206 129 F HA 0.047 4.575 4.527 0.001 0.000 0.298 129 F C 1.896 177.645 175.800 -0.085 0.000 1.090 129 F CA 1.074 59.028 58.000 -0.076 0.000 1.323 129 F CB -0.798 38.170 39.000 -0.054 0.000 1.028 129 F HN 0.417 nan 8.300 nan 0.000 0.492 130 V N -0.220 119.570 119.914 -0.207 0.000 2.287 130 V HA -0.312 3.809 4.120 0.001 0.000 0.248 130 V C 2.453 178.359 176.094 -0.313 0.000 1.053 130 V CA 1.816 63.944 62.300 -0.287 0.000 1.027 130 V CB -1.141 30.603 31.823 -0.132 0.000 0.646 130 V HN 0.259 nan 8.190 nan 0.000 0.447 131 V N 0.243 120.001 119.914 -0.260 0.000 2.295 131 V HA -0.249 3.872 4.120 0.001 0.000 0.246 131 V C 2.985 178.889 176.094 -0.317 0.000 1.049 131 V CA 2.577 64.704 62.300 -0.289 0.000 1.024 131 V CB -1.142 30.487 31.823 -0.324 0.000 0.648 131 V HN 0.669 nan 8.190 nan 0.000 0.447 132 K N -0.449 119.769 120.400 -0.304 0.000 2.152 132 K HA -0.244 4.077 4.320 0.001 0.000 0.206 132 K C 2.396 178.823 176.600 -0.288 0.000 1.048 132 K CA 2.074 58.203 56.287 -0.263 0.000 0.933 132 K CB -1.129 31.274 32.500 -0.161 0.000 0.721 132 K HN 0.490 nan 8.250 nan 0.000 0.447 133 S N 0.016 115.463 115.700 -0.422 0.000 2.357 133 S HA -0.016 4.454 4.470 0.001 0.000 0.221 133 S C 2.107 176.538 174.600 -0.281 0.000 1.031 133 S CA 1.069 59.027 58.200 -0.404 0.000 0.982 133 S CB -0.291 62.541 63.200 -0.614 0.000 0.853 133 S HN 0.501 nan 8.310 nan 0.000 0.458 134 L N 1.232 122.289 121.223 -0.277 0.000 2.042 134 L HA -0.096 4.245 4.340 0.001 0.000 0.210 134 L C 2.490 179.212 176.870 -0.247 0.000 1.076 134 L CA 1.088 55.785 54.840 -0.238 0.000 0.749 134 L CB -0.628 41.305 42.059 -0.210 0.000 0.893 134 L HN 0.239 nan 8.230 nan 0.000 0.432 135 V N -0.082 119.696 119.914 -0.227 0.000 2.407 135 V HA -0.303 3.818 4.120 0.001 0.000 0.248 135 V C 2.703 178.699 176.094 -0.163 0.000 1.055 135 V CA 1.810 63.997 62.300 -0.189 0.000 1.049 135 V CB -0.813 30.891 31.823 -0.199 0.000 0.662 135 V HN 0.500 nan 8.190 nan 0.000 0.455 136 A N -0.947 121.775 122.820 -0.163 0.000 1.898 136 A HA -0.261 4.059 4.320 0.001 0.000 0.216 136 A C 2.177 179.688 177.584 -0.121 0.000 1.181 136 A CA 1.783 53.748 52.037 -0.120 0.000 0.620 136 A CB -0.455 18.479 19.000 -0.109 0.000 0.819 136 A HN 0.596 nan 8.150 nan 0.000 0.442 137 Q N -0.555 119.145 119.800 -0.167 0.000 2.061 137 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 137 Q C 2.379 178.229 176.000 -0.249 0.000 0.984 137 Q CA 1.873 57.574 55.803 -0.170 0.000 0.846 137 Q CB -0.237 28.386 28.738 -0.191 0.000 0.902 137 Q HN 0.771 nan 8.270 nan 0.000 0.421 138 Q N 0.541 120.078 119.800 -0.439 0.000 2.030 138 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 138 Q C 1.981 177.972 176.000 -0.016 0.000 0.986 138 Q CA 1.434 56.982 55.803 -0.425 0.000 0.843 138 Q CB -0.103 28.436 28.738 -0.332 0.000 0.904 138 Q HN 0.438 nan 8.270 nan 0.000 0.420 139 E N 0.831 121.010 120.200 -0.036 0.000 2.085 139 E HA -0.205 4.146 4.350 0.001 0.000 0.194 139 E C 1.993 178.608 176.600 0.026 0.000 0.994 139 E CA 0.891 57.297 56.400 0.010 0.000 0.801 139 E CB -0.078 29.613 29.700 -0.015 0.000 0.743 139 E HN 0.213 nan 8.360 nan 0.000 0.453 140 K N 1.003 121.410 120.400 0.011 0.000 2.001 140 K HA -0.131 4.189 4.320 0.001 0.000 0.208 140 K C 2.259 178.899 176.600 0.066 0.000 1.048 140 K CA 1.159 57.460 56.287 0.023 0.000 0.932 140 K CB -0.157 32.348 32.500 0.008 0.000 0.715 140 K HN 0.068 nan 8.250 nan 0.000 0.437 141 A N 1.274 124.183 122.820 0.147 0.000 1.917 141 A HA -0.187 4.134 4.320 0.001 0.000 0.219 141 A C 2.355 180.079 177.584 0.233 0.000 1.182 141 A CA 2.209 54.412 52.037 0.276 0.000 0.633 141 A CB -0.904 18.419 19.000 0.539 0.000 0.819 141 A HN 0.542 nan 8.150 nan 0.000 0.448 142 A N -0.357 122.557 122.820 0.157 0.000 1.902 142 A HA 0.156 4.477 4.320 0.001 0.000 0.217 142 A C 2.510 180.009 177.584 -0.141 0.000 1.181 142 A CA 2.155 54.053 52.037 -0.232 0.000 0.623 142 A CB -0.991 17.909 19.000 -0.167 0.000 0.818 142 A HN 1.102 nan 8.150 nan 0.000 0.443 143 A N -0.058 122.736 122.820 -0.043 0.000 1.898 143 A HA -0.163 4.158 4.320 0.001 0.000 0.216 143 A C 1.771 179.324 177.584 -0.051 0.000 1.181 143 A CA 1.831 53.844 52.037 -0.040 0.000 0.620 143 A CB -0.591 18.401 19.000 -0.014 0.000 0.819 143 A HN 0.436 nan 8.150 nan 0.000 0.442 144 D N -0.274 120.103 120.400 -0.039 0.000 2.149 144 D HA -0.127 4.513 4.640 0.001 0.000 0.198 144 D C 1.951 178.196 176.300 -0.093 0.000 0.990 144 D CA 1.951 55.923 54.000 -0.046 0.000 0.839 144 D CB -0.256 40.531 40.800 -0.021 0.000 0.948 144 D HN 0.477 nan 8.370 nan 0.000 0.460 145 V N -2.517 117.295 119.914 -0.169 0.000 3.649 145 V HA 0.129 4.250 4.120 0.001 0.000 0.275 145 V C 0.203 176.218 176.094 -0.131 0.000 1.281 145 V CA -0.087 62.060 62.300 -0.255 0.000 1.143 145 V CB -0.711 30.677 31.823 -0.726 0.000 0.892 145 V HN 0.098 nan 8.190 nan 0.000 0.441 146 Q N -0.175 119.561 119.800 -0.107 0.000 2.460 146 Q HA -0.203 4.138 4.340 0.001 0.000 0.311 146 Q C -0.146 175.813 176.000 -0.068 0.000 1.396 146 Q CA 0.642 56.401 55.803 -0.072 0.000 0.838 146 Q CB -1.697 27.018 28.738 -0.038 0.000 1.140 146 Q HN 0.653 nan 8.270 nan 0.000 0.415 147 L N -0.385 120.769 121.223 -0.115 0.000 2.513 147 L HA 0.213 4.554 4.340 0.001 0.000 0.272 147 L C 1.398 178.167 176.870 -0.168 0.000 1.187 147 L CA 2.001 56.791 54.840 -0.083 0.000 0.895 147 L CB 0.659 42.597 42.059 -0.203 0.000 1.147 147 L HN 0.357 nan 8.230 nan 0.000 0.483 148 R N 3.705 124.114 120.500 -0.152 0.000 2.250 148 R HA 0.599 4.940 4.340 0.001 0.000 0.194 148 R C 0.701 176.785 176.300 -0.361 0.000 0.927 148 R CA 0.617 56.536 56.100 -0.301 0.000 1.052 148 R CB -0.349 29.859 30.300 -0.153 0.000 1.055 148 R HN 0.868 nan 8.270 nan 0.000 0.537 149 G N -0.757 108.001 108.800 -0.069 0.000 2.677 149 G HA2 0.554 4.515 3.960 0.001 0.000 0.291 149 G HA3 0.554 4.515 3.960 0.001 0.000 0.291 149 G C -1.087 173.968 174.900 0.258 0.000 1.435 149 G CA 0.253 45.418 45.100 0.108 0.000 0.826 149 G HN 0.923 nan 8.290 nan 0.000 0.491 150 V N -1.601 118.479 119.914 0.277 0.000 3.001 150 V HA 0.906 5.027 4.120 0.001 0.000 0.314 150 V C -2.309 173.850 176.094 0.109 0.000 1.099 150 V CA -2.200 60.216 62.300 0.194 0.000 0.989 150 V CB 1.882 33.786 31.823 0.136 0.000 1.040 150 V HN 0.751 nan 8.190 nan 0.000 0.434 151 P HA 0.678 nan 4.420 nan 0.000 0.274 151 P C -0.694 176.658 177.300 0.087 0.000 1.246 151 P CA -0.165 62.921 63.100 -0.024 0.000 0.795 151 P CB 1.595 33.034 31.700 -0.436 0.000 1.006 152 A N 1.426 124.374 122.820 0.213 0.000 2.566 152 A HA 0.678 4.998 4.320 0.001 0.000 0.297 152 A C -1.232 176.502 177.584 0.250 0.000 1.059 152 A CA -0.628 51.531 52.037 0.204 0.000 0.691 152 A CB 1.577 20.732 19.000 0.258 0.000 1.282 152 A HN 0.578 nan 8.150 nan 0.000 0.401 153 M N 1.957 121.585 119.600 0.046 0.000 2.327 153 M HA 0.731 5.212 4.480 0.001 0.000 0.298 153 M C -2.117 174.089 176.300 -0.157 0.000 1.065 153 M CA -0.355 55.006 55.300 0.101 0.000 0.916 153 M CB 1.282 34.012 32.600 0.217 0.000 1.630 153 M HN 0.646 nan 8.290 nan 0.000 0.442 154 F N 3.076 123.133 119.950 0.177 0.000 2.522 154 F HA 0.737 5.265 4.527 0.001 0.000 0.324 154 F C -0.477 175.387 175.800 0.106 0.000 1.077 154 F CA -0.815 57.280 58.000 0.158 0.000 0.944 154 F CB 1.954 41.061 39.000 0.178 0.000 1.175 154 F HN 0.148 nan 8.300 nan 0.000 0.468 155 V N 2.495 122.583 119.914 0.289 0.000 2.487 155 V HA 0.303 4.424 4.120 0.001 0.000 0.298 155 V C -0.145 176.064 176.094 0.192 0.000 1.028 155 V CA -1.199 61.224 62.300 0.204 0.000 0.860 155 V CB 1.453 33.377 31.823 0.169 0.000 0.991 155 V HN 0.858 nan 8.190 nan 0.000 0.427 156 N N 3.360 122.127 118.700 0.111 0.000 2.678 156 N HA -0.243 4.497 4.740 0.001 0.000 0.250 156 N C 1.321 176.838 175.510 0.011 0.000 1.136 156 N CA 1.781 54.863 53.050 0.054 0.000 0.757 156 N CB -1.081 37.443 38.487 0.062 0.000 1.135 156 N HN 1.619 nan 8.380 nan 0.000 0.565 157 G N -0.969 107.863 108.800 0.052 0.000 2.196 157 G HA2 -0.423 3.538 3.960 0.001 0.000 0.268 157 G HA3 -0.423 3.538 3.960 0.001 0.000 0.268 157 G C 0.982 175.863 174.900 -0.031 0.000 0.975 157 G CA 1.395 46.508 45.100 0.022 0.000 0.648 157 G HN 0.580 nan 8.290 nan 0.000 0.538 158 K N -1.473 118.836 120.400 -0.151 0.000 2.329 158 K HA 0.341 4.662 4.320 0.001 0.000 0.198 158 K C 0.367 176.714 176.600 -0.421 0.000 1.085 158 K CA 0.479 56.524 56.287 -0.404 0.000 0.961 158 K CB 0.447 32.471 32.500 -0.792 0.000 0.971 158 K HN 0.441 nan 8.250 nan 0.000 0.502 159 Y N 0.914 121.324 120.300 0.182 0.000 2.509 159 Y HA 0.438 4.989 4.550 0.001 0.000 0.341 159 Y C -0.343 175.672 175.900 0.192 0.000 1.038 159 Y CA -1.235 56.990 58.100 0.207 0.000 1.089 159 Y CB 1.382 39.928 38.460 0.143 0.000 1.241 159 Y HN -0.176 nan 8.280 nan 0.000 0.468 160 Q N 1.760 121.731 119.800 0.285 0.000 2.337 160 Q HA 0.509 4.849 4.340 0.001 0.000 0.270 160 Q C -1.851 174.161 176.000 0.020 0.000 1.043 160 Q CA -0.970 54.798 55.803 -0.057 0.000 0.794 160 Q CB 1.600 30.229 28.738 -0.183 0.000 1.281 160 Q HN 0.742 nan 8.270 nan 0.000 0.446 161 L N 3.240 124.416 121.223 -0.078 0.000 2.426 161 L HA 0.211 4.552 4.340 0.001 0.000 0.271 161 L C 0.032 176.925 176.870 0.037 0.000 1.169 161 L CA 0.335 55.147 54.840 -0.047 0.000 0.836 161 L CB 0.437 42.347 42.059 -0.249 0.000 1.112 161 L HN 0.575 nan 8.230 nan 0.000 0.465 162 N N 3.655 122.409 118.700 0.090 0.000 2.776 162 N HA 0.322 5.062 4.740 0.001 0.000 0.245 162 N C -1.976 173.661 175.510 0.212 0.000 1.121 162 N CA -1.846 51.283 53.050 0.133 0.000 0.852 162 N CB 1.190 39.733 38.487 0.093 0.000 1.142 162 N HN 0.225 nan 8.380 nan 0.000 0.514 163 P HA -0.146 nan 4.420 nan 0.000 0.222 163 P C 0.716 178.233 177.300 0.363 0.000 1.147 163 P CA 0.997 64.421 63.100 0.540 0.000 0.790 163 P CB 0.633 32.801 31.700 0.779 0.000 0.780 164 Q N 0.221 120.151 119.800 0.217 0.000 2.170 164 Q HA -0.006 4.335 4.340 0.001 0.000 0.203 164 Q C 2.324 178.390 176.000 0.110 0.000 0.976 164 Q CA 1.793 57.668 55.803 0.119 0.000 0.858 164 Q CB -1.421 27.360 28.738 0.072 0.000 0.907 164 Q HN 0.303 nan 8.270 nan 0.000 0.433 165 G N -1.299 107.578 108.800 0.128 0.000 3.181 165 G HA2 0.185 4.146 3.960 0.001 0.000 0.219 165 G HA3 0.185 4.146 3.960 0.001 0.000 0.219 165 G C 0.134 175.117 174.900 0.138 0.000 1.182 165 G CA -0.164 44.998 45.100 0.104 0.000 0.791 165 G HN 0.143 nan 8.290 nan 0.000 0.537 166 M N -0.150 119.576 119.600 0.209 0.000 2.598 166 M HA 0.248 4.729 4.480 0.001 0.000 0.317 166 M C -0.765 175.678 176.300 0.239 0.000 1.201 166 M CA -0.793 54.669 55.300 0.271 0.000 0.971 166 M CB 1.911 34.789 32.600 0.463 0.000 1.657 166 M HN -0.020 nan 8.290 nan 0.000 0.470 167 D N 0.649 121.188 120.400 0.231 0.000 2.342 167 D HA 0.042 4.683 4.640 0.001 0.000 0.260 167 D C 0.733 177.155 176.300 0.203 0.000 1.278 167 D CA 0.137 54.236 54.000 0.164 0.000 0.910 167 D CB 0.675 41.551 40.800 0.127 0.000 1.079 167 D HN 0.654 nan 8.370 nan 0.000 0.496 168 T N -0.480 114.099 114.554 0.041 0.000 3.069 168 T HA -0.010 4.341 4.350 0.001 0.000 0.252 168 T C 1.875 176.536 174.700 -0.065 0.000 1.053 168 T CA 0.252 62.273 62.100 -0.132 0.000 0.964 168 T CB -0.059 68.618 68.868 -0.319 0.000 1.005 168 T HN 0.308 nan 8.240 nan 0.000 0.532 169 S N 2.094 117.791 115.700 -0.006 0.000 2.374 169 S HA -0.115 4.356 4.470 0.001 0.000 0.227 169 S C 1.039 175.645 174.600 0.011 0.000 1.037 169 S CA 0.741 58.939 58.200 -0.003 0.000 1.024 169 S CB -0.650 62.555 63.200 0.008 0.000 0.861 169 S HN 0.578 nan 8.310 nan 0.000 0.456 170 N N 0.338 119.064 118.700 0.044 0.000 2.479 170 N HA 0.264 5.005 4.740 0.001 0.000 0.261 170 N C 0.465 176.040 175.510 0.107 0.000 0.979 170 N CA -0.450 52.635 53.050 0.057 0.000 0.930 170 N CB 1.216 39.736 38.487 0.054 0.000 1.172 170 N HN 0.059 nan 8.380 nan 0.000 0.499 171 M N 1.533 121.188 119.600 0.093 0.000 2.213 171 M HA -0.085 4.396 4.480 0.001 0.000 0.263 171 M C 0.929 177.337 176.300 0.179 0.000 1.062 171 M CA 1.120 56.516 55.300 0.161 0.000 1.105 171 M CB -0.593 32.065 32.600 0.097 0.000 1.385 171 M HN 0.514 nan 8.290 nan 0.000 0.417 172 D N -0.019 120.442 120.400 0.102 0.000 2.117 172 D HA -0.082 4.559 4.640 0.001 0.000 0.198 172 D C 2.246 178.586 176.300 0.067 0.000 0.982 172 D CA 1.098 55.137 54.000 0.066 0.000 0.828 172 D CB 0.040 40.864 40.800 0.040 0.000 0.967 172 D HN 0.181 nan 8.370 nan 0.000 0.464 173 V N 1.433 121.399 119.914 0.087 0.000 2.295 173 V HA -0.231 3.889 4.120 0.001 0.000 0.246 173 V C 2.218 178.381 176.094 0.115 0.000 1.049 173 V CA 1.270 63.619 62.300 0.082 0.000 1.024 173 V CB -0.603 31.268 31.823 0.080 0.000 0.648 173 V HN 0.074 nan 8.190 nan 0.000 0.447 174 F N 1.036 121.008 119.950 0.037 0.000 2.065 174 F HA -0.229 4.299 4.527 0.001 0.000 0.298 174 F C 2.257 178.098 175.800 0.068 0.000 1.112 174 F CA 2.118 60.156 58.000 0.063 0.000 1.212 174 F CB -0.747 38.288 39.000 0.058 0.000 0.975 174 F HN -0.026 nan 8.300 nan 0.000 0.476 175 V N 0.694 120.488 119.914 -0.201 0.000 2.324 175 V HA -0.335 3.786 4.120 0.001 0.000 0.250 175 V C 2.506 178.478 176.094 -0.204 0.000 1.060 175 V CA 2.209 64.311 62.300 -0.331 0.000 1.042 175 V CB -0.810 30.928 31.823 -0.141 0.000 0.650 175 V HN 0.413 nan 8.190 nan 0.000 0.450 176 Q N -0.551 119.194 119.800 -0.091 0.000 2.172 176 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 176 Q C 2.181 178.166 176.000 -0.026 0.000 0.964 176 Q CA 1.493 57.270 55.803 -0.043 0.000 0.855 176 Q CB -0.379 28.352 28.738 -0.013 0.000 0.918 176 Q HN 0.765 nan 8.270 nan 0.000 0.444 177 Q N -0.545 119.236 119.800 -0.030 0.000 2.079 177 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 177 Q C 1.803 177.801 176.000 -0.003 0.000 0.974 177 Q CA 1.011 56.826 55.803 0.020 0.000 0.840 177 Q CB -0.076 28.693 28.738 0.053 0.000 0.898 177 Q HN 0.349 nan 8.270 nan 0.000 0.430 178 Y N 0.350 120.486 120.300 -0.273 0.000 2.114 178 Y HA -0.227 4.323 4.550 0.001 0.000 0.284 178 Y C 2.170 177.962 175.900 -0.180 0.000 1.143 178 Y CA 1.858 59.787 58.100 -0.284 0.000 1.135 178 Y CB -0.508 37.620 38.460 -0.553 0.000 0.980 178 Y HN 0.235 nan 8.280 nan 0.000 0.499 179 A N -0.079 122.778 122.820 0.061 0.000 1.908 179 A HA -0.208 4.113 4.320 0.001 0.000 0.218 179 A C 1.878 179.440 177.584 -0.037 0.000 1.181 179 A CA 2.090 54.139 52.037 0.019 0.000 0.627 179 A CB -0.803 18.193 19.000 -0.006 0.000 0.818 179 A HN 0.542 nan 8.150 nan 0.000 0.445 180 D N -0.787 119.598 120.400 -0.025 0.000 2.224 180 D HA -0.057 4.584 4.640 0.001 0.000 0.205 180 D C 1.910 178.121 176.300 -0.149 0.000 0.965 180 D CA 1.629 55.621 54.000 -0.013 0.000 0.852 180 D CB -0.457 40.399 40.800 0.093 0.000 0.947 180 D HN 0.427 nan 8.370 nan 0.000 0.494 181 T N 0.271 114.694 114.554 -0.219 0.000 2.812 181 T HA -0.053 4.298 4.350 0.001 0.000 0.264 181 T C 2.293 176.761 174.700 -0.385 0.000 1.042 181 T CA 0.453 62.268 62.100 -0.476 0.000 1.140 181 T CB -0.192 68.485 68.868 -0.318 0.000 0.870 181 T HN -0.032 nan 8.240 nan 0.000 0.445 182 V N 1.849 121.595 119.914 -0.281 0.000 2.287 182 V HA -0.196 3.925 4.120 0.001 0.000 0.248 182 V C 2.564 178.552 176.094 -0.177 0.000 1.053 182 V CA 1.697 63.873 62.300 -0.208 0.000 1.027 182 V CB -0.545 31.209 31.823 -0.114 0.000 0.646 182 V HN 0.442 nan 8.190 nan 0.000 0.447 183 K N -0.764 119.552 120.400 -0.140 0.000 2.063 183 K HA -0.264 4.057 4.320 0.001 0.000 0.208 183 K C 2.290 178.806 176.600 -0.139 0.000 1.048 183 K CA 2.191 58.414 56.287 -0.107 0.000 0.928 183 K CB -0.386 32.078 32.500 -0.059 0.000 0.713 183 K HN 0.550 nan 8.250 nan 0.000 0.442 184 Y N 1.591 121.675 120.300 -0.361 0.000 2.114 184 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 184 Y C 1.784 177.425 175.900 -0.432 0.000 1.143 184 Y CA 1.701 59.542 58.100 -0.432 0.000 1.135 184 Y CB -0.355 37.613 38.460 -0.820 0.000 0.980 184 Y HN 0.006 nan 8.280 nan 0.000 0.499 185 L N 0.147 121.009 121.223 -0.602 0.000 2.131 185 L HA -0.192 4.148 4.340 0.001 0.000 0.210 185 L C 2.701 179.337 176.870 -0.390 0.000 1.092 185 L CA 1.477 55.880 54.840 -0.727 0.000 0.759 185 L CB -0.913 40.759 42.059 -0.646 0.000 0.903 185 L HN 0.402 nan 8.230 nan 0.000 0.435 186 S N -0.479 115.078 115.700 -0.239 0.000 2.442 186 S HA -0.176 4.295 4.470 0.001 0.000 0.236 186 S C 1.381 175.907 174.600 -0.123 0.000 1.007 186 S CA 0.943 59.072 58.200 -0.119 0.000 0.965 186 S CB -0.306 62.844 63.200 -0.082 0.000 0.773 186 S HN 0.541 nan 8.310 nan 0.000 0.504 187 E N 0.421 120.503 120.200 -0.197 0.000 2.451 187 E HA 0.326 4.677 4.350 0.001 0.000 0.194 187 E C 0.092 176.565 176.600 -0.213 0.000 1.027 187 E CA -0.185 56.116 56.400 -0.164 0.000 0.914 187 E CB 0.395 30.010 29.700 -0.141 0.000 1.054 187 E HN 0.483 nan 8.360 nan 0.000 0.461 188 K N 0.000 120.244 120.400 -0.260 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.139 56.287 -0.246 0.000 0.838 188 K CB 0.000 32.154 32.500 -0.577 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543