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 3g7j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYEP QIFGQKVPVG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFGRYF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 2.780 123.234 120.400 0.089 0.000 2.383 2 D HA 0.337 4.978 4.640 0.001 0.000 0.252 2 D C -1.179 175.207 176.300 0.143 0.000 1.166 2 D CA 0.572 54.596 54.000 0.041 0.000 0.879 2 D CB 0.935 41.753 40.800 0.030 0.000 1.164 2 D HN 0.300 nan 8.370 nan 0.000 0.462 3 F N 3.556 123.421 119.950 -0.142 0.000 2.434 3 F HA 0.260 4.787 4.527 0.001 0.000 0.355 3 F C -1.285 174.509 175.800 -0.011 0.000 1.115 3 F CA -1.094 56.887 58.000 -0.030 0.000 1.010 3 F CB 0.320 39.265 39.000 -0.092 0.000 1.234 3 F HN 0.158 nan 8.300 nan 0.000 0.439 4 Y N 7.261 127.480 120.300 -0.134 0.000 2.404 4 Y HA 0.374 4.924 4.550 0.002 0.000 0.344 4 Y C -0.303 175.413 175.900 -0.307 0.000 0.995 4 Y CA -0.227 57.827 58.100 -0.077 0.000 1.201 4 Y CB 0.212 38.785 38.460 0.188 0.000 1.151 4 Y HN 0.599 nan 8.280 nan 0.000 0.517 5 Y N 1.206 121.302 120.300 -0.340 0.000 2.670 5 Y HA 0.825 5.375 4.550 0.001 0.000 0.334 5 Y C -2.300 173.516 175.900 -0.141 0.000 1.185 5 Y CA -1.692 56.183 58.100 -0.374 0.000 1.053 5 Y CB 1.407 39.510 38.460 -0.594 0.000 1.298 5 Y HN 0.329 nan 8.280 nan 0.000 0.459 6 L N 2.758 123.740 121.223 -0.400 0.000 2.410 6 L HA 0.438 4.779 4.340 0.001 0.000 0.270 6 L C -2.044 174.701 176.870 -0.208 0.000 0.983 6 L CA -2.195 52.359 54.840 -0.477 0.000 0.822 6 L CB 2.849 44.807 42.059 -0.169 0.000 1.285 6 L HN 0.511 nan 8.230 nan 0.000 0.409 7 P HA -0.137 nan 4.420 nan 0.000 0.216 7 P C 1.334 178.749 177.300 0.192 0.000 1.150 7 P CA 1.150 64.347 63.100 0.162 0.000 0.843 7 P CB 0.287 32.062 31.700 0.125 0.000 0.787 8 G N -1.008 107.907 108.800 0.191 0.000 2.534 8 G HA2 -0.123 3.837 3.960 0.001 0.000 0.217 8 G HA3 -0.123 3.837 3.960 0.001 0.000 0.217 8 G C 0.637 175.731 174.900 0.322 0.000 1.128 8 G CA 0.144 45.442 45.100 0.331 0.000 0.784 8 G HN 0.375 nan 8.290 nan 0.000 0.542 9 S N 0.385 116.217 115.700 0.220 0.000 2.481 9 S HA 0.509 4.980 4.470 0.001 0.000 0.276 9 S C 1.684 176.331 174.600 0.079 0.000 1.247 9 S CA 0.267 58.560 58.200 0.155 0.000 1.053 9 S CB 1.173 64.439 63.200 0.111 0.000 0.925 9 S HN 0.424 nan 8.310 nan 0.000 0.491 10 A N 8.184 130.992 122.820 -0.020 0.000 1.865 10 A HA 0.030 4.351 4.320 0.001 0.000 0.217 10 A C -0.159 177.370 177.584 -0.092 0.000 1.191 10 A CA 1.404 53.389 52.037 -0.086 0.000 0.623 10 A CB -1.696 17.201 19.000 -0.172 0.000 0.826 10 A HN 0.780 nan 8.150 nan 0.000 0.444 11 P HA -0.115 nan 4.420 nan 0.000 0.218 11 P C 1.473 178.818 177.300 0.075 0.000 1.149 11 P CA 1.339 64.383 63.100 -0.093 0.000 0.817 11 P CB -0.424 31.195 31.700 -0.136 0.000 0.785 12 C N -0.153 119.229 119.300 0.136 0.000 2.429 12 C HA -0.024 4.437 4.460 0.001 0.000 0.277 12 C C 2.916 178.108 174.990 0.338 0.000 1.262 12 C CA 0.675 59.883 59.018 0.318 0.000 1.733 12 C CB -1.593 26.326 27.740 0.299 0.000 2.010 12 C HN 0.256 nan 8.230 nan 0.000 0.483 13 R N 0.792 121.417 120.500 0.208 0.000 2.115 13 R HA -0.073 4.268 4.340 0.001 0.000 0.230 13 R C 2.340 178.695 176.300 0.090 0.000 1.111 13 R CA 1.393 57.584 56.100 0.153 0.000 0.976 13 R CB -0.380 29.993 30.300 0.121 0.000 0.870 13 R HN 0.562 nan 8.270 nan 0.000 0.445 14 A N 0.569 123.432 122.820 0.072 0.000 1.898 14 A HA -0.102 4.218 4.320 0.001 0.000 0.216 14 A C 2.288 179.886 177.584 0.023 0.000 1.181 14 A CA 1.250 53.311 52.037 0.041 0.000 0.620 14 A CB -0.400 18.614 19.000 0.022 0.000 0.819 14 A HN 0.108 nan 8.150 nan 0.000 0.442 15 V N -0.051 119.892 119.914 0.048 0.000 2.358 15 V HA -0.308 3.813 4.120 0.001 0.000 0.246 15 V C 2.613 178.605 176.094 -0.170 0.000 1.047 15 V CA 2.171 64.451 62.300 -0.033 0.000 1.035 15 V CB -0.946 30.904 31.823 0.046 0.000 0.658 15 V HN 0.625 nan 8.190 nan 0.000 0.452 16 Q N -0.815 118.901 119.800 -0.141 0.000 2.096 16 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 16 Q C 2.302 178.232 176.000 -0.116 0.000 0.982 16 Q CA 1.788 57.480 55.803 -0.184 0.000 0.850 16 Q CB -0.227 28.472 28.738 -0.066 0.000 0.901 16 Q HN 0.572 nan 8.270 nan 0.000 0.422 17 M N -0.398 119.168 119.600 -0.055 0.000 2.175 17 M HA -0.134 4.347 4.480 0.001 0.000 0.264 17 M C 2.091 178.360 176.300 -0.052 0.000 1.063 17 M CA 1.302 56.577 55.300 -0.041 0.000 1.119 17 M CB -0.164 32.429 32.600 -0.012 0.000 1.377 17 M HN 0.199 nan 8.290 nan 0.000 0.415 18 T N 0.772 115.291 114.554 -0.058 0.000 2.737 18 T HA -0.066 4.285 4.350 0.001 0.000 0.265 18 T C 1.919 176.576 174.700 -0.071 0.000 1.038 18 T CA 1.496 63.562 62.100 -0.056 0.000 1.144 18 T CB -0.377 68.460 68.868 -0.051 0.000 0.866 18 T HN 0.477 nan 8.240 nan 0.000 0.434 19 A N 1.544 124.292 122.820 -0.119 0.000 1.940 19 A HA 0.129 4.450 4.320 0.001 0.000 0.219 19 A C 2.632 180.151 177.584 -0.107 0.000 1.176 19 A CA 1.843 53.795 52.037 -0.142 0.000 0.631 19 A CB -1.075 17.774 19.000 -0.250 0.000 0.814 19 A HN 0.515 nan 8.150 nan 0.000 0.446 20 A N -0.315 122.446 122.820 -0.099 0.000 1.930 20 A HA 0.210 4.531 4.320 0.001 0.000 0.217 20 A C 2.456 180.015 177.584 -0.041 0.000 1.175 20 A CA 1.894 53.889 52.037 -0.070 0.000 0.627 20 A CB -0.845 18.116 19.000 -0.065 0.000 0.815 20 A HN 0.997 nan 8.150 nan 0.000 0.443 21 A N -0.076 122.722 122.820 -0.037 0.000 1.898 21 A HA 0.031 4.352 4.320 0.001 0.000 0.216 21 A C 2.236 179.821 177.584 0.003 0.000 1.181 21 A CA 1.934 53.958 52.037 -0.022 0.000 0.620 21 A CB -1.050 17.933 19.000 -0.029 0.000 0.819 21 A HN 1.127 nan 8.150 nan 0.000 0.442 22 V N -3.510 116.413 119.914 0.015 0.000 3.041 22 V HA 0.428 4.549 4.120 0.001 0.000 0.260 22 V C 1.447 177.638 176.094 0.162 0.000 1.105 22 V CA 1.045 63.395 62.300 0.083 0.000 1.125 22 V CB -0.909 30.968 31.823 0.090 0.000 0.730 22 V HN 1.625 nan 8.190 nan 0.000 0.479 23 G N 0.526 109.355 108.800 0.050 0.000 2.140 23 G HA2 -0.110 3.851 3.960 0.001 0.000 0.211 23 G HA3 -0.110 3.851 3.960 0.001 0.000 0.211 23 G C -0.048 174.813 174.900 -0.064 0.000 1.013 23 G CA 0.150 45.254 45.100 0.007 0.000 0.705 23 G HN 1.753 nan 8.290 nan 0.000 0.508 24 V N -1.620 118.234 119.914 -0.099 0.000 2.459 24 V HA 0.845 4.966 4.120 0.001 0.000 0.295 24 V C 0.403 176.387 176.094 -0.184 0.000 1.029 24 V CA -0.835 61.356 62.300 -0.182 0.000 0.874 24 V CB 1.684 33.312 31.823 -0.325 0.000 0.985 24 V HN 0.631 nan 8.190 nan 0.000 0.438 25 E N 5.197 125.296 120.200 -0.168 0.000 2.383 25 E HA 0.550 4.901 4.350 0.001 0.000 0.264 25 E C -1.095 175.398 176.600 -0.178 0.000 1.050 25 E CA -0.690 55.620 56.400 -0.150 0.000 0.896 25 E CB 1.366 31.000 29.700 -0.109 0.000 0.982 25 E HN 0.699 nan 8.360 nan 0.000 0.424 26 L N 2.288 123.405 121.223 -0.177 0.000 2.346 26 L HA 0.288 4.628 4.340 0.001 0.000 0.276 26 L C -0.214 176.600 176.870 -0.092 0.000 1.006 26 L CA -1.176 53.562 54.840 -0.170 0.000 0.817 26 L CB 1.610 43.483 42.059 -0.309 0.000 1.272 26 L HN 0.592 nan 8.230 nan 0.000 0.421 27 N N 3.542 122.215 118.700 -0.045 0.000 2.421 27 N HA 0.221 4.961 4.740 0.001 0.000 0.260 27 N C -0.779 174.723 175.510 -0.013 0.000 1.173 27 N CA -0.140 52.893 53.050 -0.028 0.000 0.960 27 N CB 0.185 38.658 38.487 -0.023 0.000 1.273 27 N HN 0.447 nan 8.380 nan 0.000 0.497 28 L N 3.493 124.707 121.223 -0.015 0.000 2.418 28 L HA 0.167 4.508 4.340 0.001 0.000 0.274 28 L C 0.524 177.432 176.870 0.063 0.000 1.135 28 L CA 0.209 55.056 54.840 0.011 0.000 0.870 28 L CB 0.328 42.369 42.059 -0.030 0.000 1.154 28 L HN 0.352 nan 8.230 nan 0.000 0.462 29 K N 5.390 125.821 120.400 0.052 0.000 2.575 29 K HA 0.341 4.662 4.320 0.001 0.000 0.236 29 K C -0.782 175.858 176.600 0.067 0.000 0.976 29 K CA -0.708 55.545 56.287 -0.056 0.000 0.985 29 K CB 1.937 34.156 32.500 -0.469 0.000 1.198 29 K HN 0.430 nan 8.250 nan 0.000 0.464 30 L N 2.475 123.744 121.223 0.077 0.000 2.462 30 L HA 0.072 4.413 4.340 0.001 0.000 0.272 30 L C -0.490 176.329 176.870 -0.084 0.000 1.166 30 L CA 0.905 55.685 54.840 -0.101 0.000 0.880 30 L CB 0.484 42.467 42.059 -0.127 0.000 1.142 30 L HN 0.484 nan 8.230 nan 0.000 0.473 31 T N 4.020 118.489 114.554 -0.141 0.000 2.963 31 T HA 0.176 4.527 4.350 0.001 0.000 0.343 31 T C -0.169 174.435 174.700 -0.159 0.000 1.146 31 T CA -0.463 61.556 62.100 -0.135 0.000 1.016 31 T CB 0.161 68.910 68.868 -0.198 0.000 1.046 31 T HN 0.476 nan 8.240 nan 0.000 0.496 32 N N 3.544 122.181 118.700 -0.105 0.000 2.400 32 N HA 0.133 4.873 4.740 0.001 0.000 0.267 32 N C 1.095 176.574 175.510 -0.051 0.000 1.208 32 N CA -0.368 52.637 53.050 -0.075 0.000 0.951 32 N CB 0.199 38.661 38.487 -0.043 0.000 1.227 32 N HN 0.541 nan 8.380 nan 0.000 0.488 33 L N 2.363 123.527 121.223 -0.098 0.000 2.141 33 L HA -0.108 4.232 4.340 0.001 0.000 0.209 33 L C 1.924 178.803 176.870 0.015 0.000 1.094 33 L CA 0.740 55.496 54.840 -0.140 0.000 0.763 33 L CB -0.235 41.611 42.059 -0.355 0.000 0.908 33 L HN 0.529 nan 8.230 nan 0.000 0.437 34 M N -0.428 119.182 119.600 0.018 0.000 2.319 34 M HA -0.035 4.446 4.480 0.001 0.000 0.265 34 M C 2.121 178.442 176.300 0.034 0.000 1.068 34 M CA 1.189 56.518 55.300 0.050 0.000 1.118 34 M CB -1.077 31.569 32.600 0.077 0.000 1.395 34 M HN 0.244 nan 8.290 nan 0.000 0.435 35 A N -0.645 122.187 122.820 0.020 0.000 2.307 35 A HA 0.466 4.787 4.320 0.001 0.000 0.218 35 A C 1.511 179.094 177.584 -0.002 0.000 1.228 35 A CA 0.582 52.622 52.037 0.004 0.000 0.857 35 A CB -0.769 18.227 19.000 -0.007 0.000 0.897 35 A HN 0.595 nan 8.150 nan 0.000 0.495 36 G N 0.075 108.896 108.800 0.034 0.000 2.249 36 G HA2 -0.298 3.662 3.960 0.001 0.000 0.273 36 G HA3 -0.298 3.662 3.960 0.001 0.000 0.273 36 G C 0.444 175.294 174.900 -0.083 0.000 1.036 36 G CA 0.721 45.808 45.100 -0.023 0.000 0.824 36 G HN 0.644 nan 8.290 nan 0.000 0.504 37 E N -0.507 119.693 120.200 -0.000 0.000 2.274 37 E HA -0.103 4.248 4.350 0.001 0.000 0.194 37 E C 2.114 178.609 176.600 -0.175 0.000 0.996 37 E CA 0.884 57.240 56.400 -0.072 0.000 0.840 37 E CB -0.127 29.534 29.700 -0.066 0.000 0.772 37 E HN 0.913 nan 8.360 nan 0.000 0.491 38 H N -0.692 118.165 119.070 -0.356 0.000 2.547 38 H HA 0.074 4.631 4.556 0.001 0.000 0.272 38 H C 1.291 176.569 175.328 -0.082 0.000 0.989 38 H CA 0.521 56.275 56.048 -0.491 0.000 1.214 38 H CB 0.108 29.625 29.762 -0.409 0.000 1.389 38 H HN 0.109 nan 8.280 nan 0.000 0.577 39 M N 0.819 120.113 119.600 -0.509 0.000 2.333 39 M HA 0.214 4.695 4.480 0.001 0.000 0.257 39 M C 0.255 176.445 176.300 -0.183 0.000 1.078 39 M CA -0.107 54.942 55.300 -0.418 0.000 1.005 39 M CB 0.280 32.539 32.600 -0.569 0.000 1.444 39 M HN 0.041 nan 8.290 nan 0.000 0.496 40 K N 1.623 121.963 120.400 -0.101 0.000 2.295 40 K HA 0.101 4.422 4.320 0.001 0.000 0.270 40 K C -1.386 175.213 176.600 -0.001 0.000 1.011 40 K CA -1.337 54.926 56.287 -0.040 0.000 0.953 40 K CB 0.789 33.281 32.500 -0.014 0.000 0.956 40 K HN -0.111 nan 8.250 nan 0.000 0.477 41 P HA -0.263 nan 4.420 nan 0.000 0.217 41 P C 0.624 177.925 177.300 0.002 0.000 1.148 41 P CA 1.599 64.694 63.100 -0.010 0.000 0.828 41 P CB 0.142 31.836 31.700 -0.011 0.000 0.783 42 E N -1.027 119.189 120.200 0.026 0.000 2.077 42 E HA -0.194 4.157 4.350 0.001 0.000 0.193 42 E C 1.976 178.590 176.600 0.024 0.000 0.989 42 E CA 0.849 57.271 56.400 0.037 0.000 0.800 42 E CB -1.300 28.443 29.700 0.072 0.000 0.746 42 E HN 0.165 nan 8.360 nan 0.000 0.452 43 F N 1.256 121.133 119.950 -0.122 0.000 2.234 43 F HA 0.146 4.674 4.527 0.001 0.000 0.296 43 F C 1.907 177.589 175.800 -0.196 0.000 1.089 43 F CA 0.798 58.670 58.000 -0.212 0.000 1.343 43 F CB 0.077 38.954 39.000 -0.204 0.000 1.040 43 F HN -0.070 nan 8.300 nan 0.000 0.498 44 L N 0.699 121.890 121.223 -0.054 0.000 2.083 44 L HA -0.255 4.086 4.340 0.001 0.000 0.209 44 L C 2.556 179.324 176.870 -0.169 0.000 1.083 44 L CA 1.890 56.662 54.840 -0.114 0.000 0.752 44 L CB -0.766 41.270 42.059 -0.037 0.000 0.899 44 L HN 0.174 nan 8.230 nan 0.000 0.433 45 K N 0.562 120.885 120.400 -0.128 0.000 2.063 45 K HA -0.187 4.134 4.320 0.001 0.000 0.208 45 K C 1.942 178.455 176.600 -0.145 0.000 1.048 45 K CA 1.543 57.769 56.287 -0.102 0.000 0.928 45 K CB -0.421 32.044 32.500 -0.058 0.000 0.713 45 K HN 0.248 nan 8.250 nan 0.000 0.442 46 L N 0.183 121.254 121.223 -0.254 0.000 2.023 46 L HA -0.042 4.299 4.340 0.001 0.000 0.205 46 L C 0.899 177.541 176.870 -0.380 0.000 1.073 46 L CA 0.656 55.314 54.840 -0.304 0.000 0.745 46 L CB -0.348 41.435 42.059 -0.460 0.000 0.900 46 L HN 0.320 nan 8.230 nan 0.000 0.435 47 N N -0.431 117.843 118.700 -0.711 0.000 2.617 47 N HA 0.171 4.911 4.740 0.001 0.000 0.263 47 N C -2.073 173.013 175.510 -0.708 0.000 1.074 47 N CA -2.092 50.346 53.050 -1.020 0.000 0.841 47 N CB 1.438 39.065 38.487 -1.433 0.000 1.221 47 N HN -0.187 nan 8.380 nan 0.000 0.529 48 P HA -0.142 nan 4.420 nan 0.000 0.220 48 P C 0.833 177.952 177.300 -0.301 0.000 1.148 48 P CA 0.996 63.955 63.100 -0.235 0.000 0.803 48 P CB 0.571 32.213 31.700 -0.097 0.000 0.782 49 Q N -0.293 119.161 119.800 -0.577 0.000 2.482 49 Q HA -0.087 4.254 4.340 0.001 0.000 0.209 49 Q C -0.124 175.336 176.000 -0.900 0.000 0.961 49 Q CA 0.101 55.497 55.803 -0.678 0.000 0.945 49 Q CB -0.951 27.455 28.738 -0.553 0.000 1.012 49 Q HN 0.468 nan 8.270 nan 0.000 0.515 50 H N -3.013 115.892 119.070 -0.275 0.000 2.506 50 H HA -0.205 4.352 4.556 0.001 0.000 0.323 50 H C -1.171 174.258 175.328 0.167 0.000 1.076 50 H CA 0.429 56.520 56.048 0.072 0.000 1.108 50 H CB -2.956 26.854 29.762 0.080 0.000 1.569 50 H HN 0.288 nan 8.280 nan 0.000 0.399 51 C N -0.015 119.337 119.300 0.087 0.000 3.080 51 C HA 0.911 5.372 4.460 0.001 0.000 0.307 51 C C 0.433 175.483 174.990 0.101 0.000 1.311 51 C CA -0.951 58.088 59.018 0.035 0.000 1.533 51 C CB 1.398 29.095 27.740 -0.072 0.000 1.970 51 C HN 0.969 nan 8.230 nan 0.000 0.467 52 I N -1.120 119.472 120.570 0.038 0.000 2.646 52 I HA 0.793 4.964 4.170 0.001 0.000 0.299 52 I C -2.605 173.542 176.117 0.050 0.000 1.036 52 I CA -2.271 59.060 61.300 0.052 0.000 1.074 52 I CB 1.923 39.898 38.000 -0.041 0.000 1.258 52 I HN 0.530 nan 8.210 nan 0.000 0.430 53 P HA 0.216 nan 4.420 nan 0.000 0.275 53 P C -0.704 176.708 177.300 0.187 0.000 1.228 53 P CA 0.037 63.170 63.100 0.055 0.000 0.786 53 P CB 1.060 32.876 31.700 0.194 0.000 0.927 54 T N 2.834 117.514 114.554 0.211 0.000 2.841 54 T HA 0.414 4.765 4.350 0.001 0.000 0.285 54 T C -0.535 174.388 174.700 0.372 0.000 0.991 54 T CA -0.369 61.910 62.100 0.298 0.000 0.966 54 T CB 0.880 69.869 68.868 0.201 0.000 0.962 54 T HN 0.233 nan 8.240 nan 0.000 0.438 55 L N 4.882 126.288 121.223 0.306 0.000 2.296 55 L HA 0.713 5.054 4.340 0.001 0.000 0.286 55 L C -1.015 175.949 176.870 0.156 0.000 1.023 55 L CA -0.451 54.571 54.840 0.304 0.000 0.812 55 L CB 1.210 43.419 42.059 0.249 0.000 1.223 55 L HN 0.431 nan 8.230 nan 0.000 0.421 56 V N 4.768 124.817 119.914 0.226 0.000 2.334 56 V HA 0.364 4.484 4.120 0.001 0.000 0.281 56 V C -0.176 176.019 176.094 0.168 0.000 1.016 56 V CA -0.735 61.661 62.300 0.160 0.000 0.832 56 V CB 1.156 33.120 31.823 0.235 0.000 0.999 56 V HN 0.687 nan 8.190 nan 0.000 0.439 57 D N 2.804 123.311 120.400 0.178 0.000 2.329 57 D HA 0.175 4.816 4.640 0.001 0.000 0.246 57 D C 1.225 177.651 176.300 0.210 0.000 1.111 57 D CA -0.261 53.893 54.000 0.257 0.000 0.941 57 D CB 1.502 42.558 40.800 0.428 0.000 1.169 57 D HN 0.617 nan 8.370 nan 0.000 0.441 58 E N 0.022 120.338 120.200 0.193 0.000 2.333 58 E HA -0.176 4.174 4.350 0.001 0.000 0.198 58 E C 0.789 177.473 176.600 0.139 0.000 1.007 58 E CA 0.803 57.289 56.400 0.144 0.000 0.845 58 E CB 0.153 29.925 29.700 0.120 0.000 0.766 58 E HN 0.438 nan 8.360 nan 0.000 0.507 59 D N -0.904 119.598 120.400 0.170 0.000 2.355 59 D HA -0.002 4.639 4.640 0.001 0.000 0.218 59 D C 1.328 177.716 176.300 0.147 0.000 1.004 59 D CA 0.817 54.904 54.000 0.145 0.000 0.880 59 D CB 0.271 41.157 40.800 0.143 0.000 0.911 59 D HN 0.190 nan 8.370 nan 0.000 0.528 60 G N -0.197 108.702 108.800 0.166 0.000 2.176 60 G HA2 -0.256 3.705 3.960 0.001 0.000 0.232 60 G HA3 -0.256 3.705 3.960 0.001 0.000 0.232 60 G C -0.077 174.936 174.900 0.188 0.000 0.986 60 G CA -0.143 45.045 45.100 0.148 0.000 0.643 60 G HN 0.351 nan 8.290 nan 0.000 0.522 61 F N 2.549 122.528 119.950 0.048 0.000 2.571 61 F HA 0.498 5.025 4.527 0.001 0.000 0.384 61 F C 0.449 176.249 175.800 0.000 0.000 1.058 61 F CA -0.705 57.295 58.000 -0.000 0.000 1.200 61 F CB 0.902 39.884 39.000 -0.029 0.000 1.077 61 F HN 0.070 nan 8.300 nan 0.000 0.558 62 V N 8.240 127.893 119.914 -0.435 0.000 2.370 62 V HA 0.458 4.579 4.120 0.001 0.000 0.283 62 V C -0.635 174.968 176.094 -0.818 0.000 1.023 62 V CA -0.806 61.253 62.300 -0.402 0.000 0.857 62 V CB 1.196 32.993 31.823 -0.043 0.000 0.985 62 V HN 0.672 nan 8.190 nan 0.000 0.443 63 L N 6.577 127.410 121.223 -0.649 0.000 2.408 63 L HA 0.878 5.219 4.340 0.001 0.000 0.268 63 L C -0.925 175.874 176.870 -0.118 0.000 0.986 63 L CA -0.204 54.225 54.840 -0.685 0.000 0.820 63 L CB 1.927 43.478 42.059 -0.846 0.000 1.303 63 L HN 0.822 nan 8.230 nan 0.000 0.411 64 W N 2.809 124.002 121.300 -0.178 0.000 3.205 64 W HA 0.806 5.466 4.660 0.001 0.000 0.336 64 W C -0.489 175.999 176.519 -0.051 0.000 1.171 64 W CA -1.061 56.237 57.345 -0.078 0.000 1.035 64 W CB 0.261 29.679 29.460 -0.071 0.000 1.500 64 W HN 0.810 nan 8.180 nan 0.000 0.602 65 E N 0.384 120.731 120.200 0.246 0.000 7.199 65 E HA -0.205 4.145 4.350 0.001 0.000 0.263 65 E C 0.877 177.508 176.600 0.050 0.000 1.009 65 E CA 0.742 57.200 56.400 0.097 0.000 1.473 65 E CB -0.918 28.788 29.700 0.010 0.000 0.927 65 E HN 0.940 nan 8.360 nan 0.000 0.276 66 S N 4.607 120.342 115.700 0.057 0.000 2.380 66 S HA -0.298 4.173 4.470 0.001 0.000 0.229 66 S C 1.633 176.238 174.600 0.008 0.000 1.043 66 S CA 1.523 59.757 58.200 0.058 0.000 1.038 66 S CB -0.194 63.027 63.200 0.034 0.000 0.872 66 S HN 0.652 nan 8.310 nan 0.000 0.456 67 R N 1.352 121.824 120.500 -0.046 0.000 2.153 67 R HA 0.286 4.627 4.340 0.001 0.000 0.218 67 R C 2.708 178.954 176.300 -0.090 0.000 1.072 67 R CA 0.924 56.970 56.100 -0.089 0.000 0.990 67 R CB -0.600 29.604 30.300 -0.160 0.000 0.889 67 R HN 0.567 nan 8.270 nan 0.000 0.452 68 A N 1.241 124.016 122.820 -0.074 0.000 1.898 68 A HA -0.097 4.224 4.320 0.001 0.000 0.216 68 A C 2.098 179.692 177.584 0.016 0.000 1.181 68 A CA 1.050 53.058 52.037 -0.049 0.000 0.620 68 A CB -0.384 18.565 19.000 -0.084 0.000 0.819 68 A HN 0.153 nan 8.150 nan 0.000 0.442 69 I N -0.446 120.142 120.570 0.031 0.000 2.226 69 I HA -0.329 3.842 4.170 0.001 0.000 0.245 69 I C 2.790 178.975 176.117 0.114 0.000 1.100 69 I CA 1.496 62.862 61.300 0.110 0.000 1.374 69 I CB -0.523 37.554 38.000 0.128 0.000 1.057 69 I HN 0.437 nan 8.210 nan 0.000 0.413 70 Q N 0.698 120.513 119.800 0.024 0.000 2.045 70 Q HA -0.228 4.112 4.340 0.001 0.000 0.206 70 Q C 2.397 178.340 176.000 -0.095 0.000 0.991 70 Q CA 1.831 57.613 55.803 -0.035 0.000 0.851 70 Q CB -0.220 28.476 28.738 -0.070 0.000 0.911 70 Q HN 0.537 nan 8.270 nan 0.000 0.418 71 I N -0.450 120.028 120.570 -0.154 0.000 2.179 71 I HA -0.300 3.871 4.170 0.001 0.000 0.242 71 I C 2.291 178.371 176.117 -0.061 0.000 1.088 71 I CA 1.204 62.326 61.300 -0.297 0.000 1.357 71 I CB -0.359 37.476 38.000 -0.275 0.000 1.051 71 I HN 0.229 nan 8.210 nan 0.000 0.409 72 Y N 1.680 121.958 120.300 -0.037 0.000 2.165 72 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 72 Y C 2.269 178.219 175.900 0.084 0.000 1.155 72 Y CA 1.648 59.777 58.100 0.049 0.000 1.164 72 Y CB -0.325 38.210 38.460 0.125 0.000 0.978 72 Y HN 0.027 nan 8.280 nan 0.000 0.513 73 L N -1.360 119.909 121.223 0.077 0.000 2.046 73 L HA -0.228 4.112 4.340 0.001 0.000 0.208 73 L C 2.351 179.233 176.870 0.020 0.000 1.077 73 L CA 1.203 56.089 54.840 0.078 0.000 0.747 73 L CB -0.781 41.324 42.059 0.077 0.000 0.896 73 L HN 0.110 nan 8.230 nan 0.000 0.432 74 V N -0.340 119.556 119.914 -0.030 0.000 2.307 74 V HA -0.241 3.880 4.120 0.001 0.000 0.245 74 V C 2.376 178.455 176.094 -0.024 0.000 1.045 74 V CA 1.718 64.006 62.300 -0.021 0.000 1.024 74 V CB -0.453 31.348 31.823 -0.036 0.000 0.651 74 V HN 0.438 nan 8.190 nan 0.000 0.449 75 E N -0.205 119.969 120.200 -0.044 0.000 2.072 75 E HA -0.229 4.121 4.350 0.001 0.000 0.191 75 E C 2.263 178.760 176.600 -0.172 0.000 0.985 75 E CA 1.219 57.592 56.400 -0.045 0.000 0.801 75 E CB -0.057 29.649 29.700 0.009 0.000 0.750 75 E HN 0.463 nan 8.360 nan 0.000 0.452 76 K N -0.286 119.896 120.400 -0.363 0.000 2.168 76 K HA -0.008 4.312 4.320 0.001 0.000 0.201 76 K C 0.963 177.203 176.600 -0.600 0.000 1.049 76 K CA 0.573 56.502 56.287 -0.597 0.000 0.974 76 K CB 0.319 32.195 32.500 -1.039 0.000 0.792 76 K HN 0.111 nan 8.250 nan 0.000 0.463 77 Y N -1.224 118.998 120.300 -0.129 0.000 2.555 77 Y HA 0.231 4.781 4.550 0.001 0.000 0.259 77 Y C 1.466 177.436 175.900 0.117 0.000 1.179 77 Y CA -0.211 57.883 58.100 -0.010 0.000 1.230 77 Y CB 1.368 39.801 38.460 -0.045 0.000 1.146 77 Y HN 0.111 nan 8.280 nan 0.000 0.526 78 G N -0.936 107.921 108.800 0.095 0.000 3.062 78 G HA2 0.173 4.133 3.960 0.001 0.000 0.228 78 G HA3 0.173 4.133 3.960 0.001 0.000 0.228 78 G C 1.583 176.372 174.900 -0.185 0.000 1.094 78 G CA 0.538 45.603 45.100 -0.057 0.000 0.782 78 G HN 0.320 nan 8.290 nan 0.000 0.541 79 A N 1.473 124.257 122.820 -0.060 0.000 2.024 79 A HA -0.096 4.225 4.320 0.001 0.000 0.220 79 A C 1.964 179.515 177.584 -0.056 0.000 1.164 79 A CA 1.890 53.891 52.037 -0.059 0.000 0.643 79 A CB -0.734 18.246 19.000 -0.035 0.000 0.806 79 A HN 0.696 nan 8.150 nan 0.000 0.451 80 H N -2.505 116.558 119.070 -0.011 0.000 2.545 80 H HA 0.171 4.728 4.556 0.001 0.000 0.282 80 H C -0.013 175.312 175.328 -0.004 0.000 1.020 80 H CA 0.986 57.031 56.048 -0.005 0.000 1.243 80 H CB 0.009 29.774 29.762 0.006 0.000 1.377 80 H HN 0.284 nan 8.280 nan 0.000 0.581 81 D N -0.027 120.076 120.400 -0.494 0.000 2.346 81 D HA 0.309 4.949 4.640 0.001 0.000 0.255 81 D C 0.874 177.053 176.300 -0.202 0.000 1.276 81 D CA 0.062 53.885 54.000 -0.294 0.000 0.941 81 D CB 0.814 41.414 40.800 -0.333 0.000 1.199 81 D HN 0.309 nan 8.370 nan 0.000 0.537 82 A N 3.029 125.779 122.820 -0.116 0.000 1.908 82 A HA -0.194 4.127 4.320 0.001 0.000 0.218 82 A C 1.643 179.185 177.584 -0.069 0.000 1.181 82 A CA 1.480 53.469 52.037 -0.081 0.000 0.627 82 A CB -0.073 18.895 19.000 -0.054 0.000 0.818 82 A HN 0.466 nan 8.150 nan 0.000 0.445 83 D N -0.215 120.148 120.400 -0.062 0.000 2.117 83 D HA -0.130 4.511 4.640 0.001 0.000 0.197 83 D C 1.944 178.212 176.300 -0.052 0.000 0.987 83 D CA 0.912 54.883 54.000 -0.048 0.000 0.829 83 D CB -0.422 40.355 40.800 -0.037 0.000 0.961 83 D HN 0.328 nan 8.370 nan 0.000 0.460 84 L N 1.057 122.238 121.223 -0.070 0.000 1.994 84 L HA -0.159 4.182 4.340 0.001 0.000 0.208 84 L C 2.124 178.959 176.870 -0.057 0.000 1.071 84 L CA 1.955 56.754 54.840 -0.069 0.000 0.745 84 L CB -0.895 41.109 42.059 -0.092 0.000 0.892 84 L HN -0.035 nan 8.230 nan 0.000 0.431 85 A N -0.193 122.585 122.820 -0.071 0.000 1.940 85 A HA -0.278 4.042 4.320 0.001 0.000 0.219 85 A C 2.089 179.678 177.584 0.008 0.000 1.176 85 A CA 1.839 53.861 52.037 -0.026 0.000 0.631 85 A CB -0.599 18.378 19.000 -0.040 0.000 0.814 85 A HN 0.601 nan 8.150 nan 0.000 0.446 86 E N 0.268 120.453 120.200 -0.024 0.000 2.077 86 E HA -0.163 4.188 4.350 0.001 0.000 0.193 86 E C 2.155 178.740 176.600 -0.023 0.000 0.989 86 E CA 1.547 57.929 56.400 -0.030 0.000 0.800 86 E CB -0.274 29.401 29.700 -0.042 0.000 0.746 86 E HN 0.609 nan 8.360 nan 0.000 0.452 87 R N -0.222 120.262 120.500 -0.026 0.000 2.073 87 R HA -0.071 4.270 4.340 0.001 0.000 0.234 87 R C 2.570 178.856 176.300 -0.022 0.000 1.134 87 R CA 1.611 57.690 56.100 -0.034 0.000 0.952 87 R CB -0.482 29.790 30.300 -0.047 0.000 0.850 87 R HN 0.268 nan 8.270 nan 0.000 0.433 88 L N -1.267 119.957 121.223 0.002 0.000 2.156 88 L HA -0.085 4.255 4.340 0.001 0.000 0.208 88 L C 0.501 177.449 176.870 0.131 0.000 1.095 88 L CA 0.719 55.577 54.840 0.030 0.000 0.770 88 L CB 0.119 42.188 42.059 0.017 0.000 0.914 88 L HN 0.202 nan 8.230 nan 0.000 0.439 89 Y N 0.721 120.988 120.300 -0.055 0.000 2.542 89 Y HA 0.311 4.861 4.550 0.001 0.000 0.316 89 Y C -2.568 173.293 175.900 -0.064 0.000 1.107 89 Y CA -3.479 54.587 58.100 -0.056 0.000 1.233 89 Y CB 0.370 38.810 38.460 -0.033 0.000 1.111 89 Y HN -0.142 nan 8.280 nan 0.000 0.613 90 P HA 0.027 nan 4.420 nan 0.000 0.264 90 P C 0.733 177.863 177.300 -0.284 0.000 1.193 90 P CA 0.709 63.711 63.100 -0.165 0.000 0.763 90 P CB 1.291 32.922 31.700 -0.115 0.000 0.810 91 S N 0.831 116.402 115.700 -0.215 0.000 2.461 91 S HA -0.097 4.373 4.470 0.001 0.000 0.228 91 S C 0.625 175.124 174.600 -0.169 0.000 1.005 91 S CA 0.152 58.221 58.200 -0.218 0.000 0.942 91 S CB -0.775 62.340 63.200 -0.142 0.000 0.776 91 S HN 0.501 nan 8.310 nan 0.000 0.514 92 D N 3.360 123.680 120.400 -0.134 0.000 2.472 92 D HA 0.159 4.800 4.640 0.001 0.000 0.248 92 D C -1.542 174.688 176.300 -0.116 0.000 1.174 92 D CA -1.471 52.468 54.000 -0.102 0.000 0.883 92 D CB 0.948 41.701 40.800 -0.079 0.000 1.149 92 D HN 0.023 nan 8.370 nan 0.000 0.488 93 P HA -0.186 nan 4.420 nan 0.000 0.216 93 P C 1.194 178.452 177.300 -0.071 0.000 1.150 93 P CA 1.086 64.141 63.100 -0.075 0.000 0.843 93 P CB 0.112 31.787 31.700 -0.042 0.000 0.787 94 R N -0.353 120.110 120.500 -0.062 0.000 2.075 94 R HA -0.062 4.279 4.340 0.001 0.000 0.232 94 R C 2.356 178.612 176.300 -0.073 0.000 1.126 94 R CA 1.149 57.216 56.100 -0.056 0.000 0.963 94 R CB -0.184 30.088 30.300 -0.045 0.000 0.858 94 R HN -0.006 nan 8.270 nan 0.000 0.435 95 R N 0.131 120.579 120.500 -0.086 0.000 2.075 95 R HA -0.113 4.228 4.340 0.001 0.000 0.232 95 R C 2.343 178.560 176.300 -0.138 0.000 1.126 95 R CA 1.279 57.322 56.100 -0.094 0.000 0.963 95 R CB -0.380 29.868 30.300 -0.086 0.000 0.858 95 R HN 0.260 nan 8.270 nan 0.000 0.435 96 R N 0.483 120.861 120.500 -0.203 0.000 2.115 96 R HA -0.042 4.299 4.340 0.001 0.000 0.230 96 R C 2.094 178.184 176.300 -0.350 0.000 1.111 96 R CA 1.198 57.086 56.100 -0.354 0.000 0.976 96 R CB -0.125 29.889 30.300 -0.476 0.000 0.870 96 R HN 0.171 nan 8.270 nan 0.000 0.445 97 A N 0.191 122.921 122.820 -0.150 0.000 1.940 97 A HA -0.120 4.201 4.320 0.001 0.000 0.219 97 A C 2.154 179.732 177.584 -0.011 0.000 1.176 97 A CA 1.683 53.710 52.037 -0.016 0.000 0.631 97 A CB -0.438 18.560 19.000 -0.003 0.000 0.814 97 A HN 0.218 nan 8.150 nan 0.000 0.446 98 V N -0.527 119.348 119.914 -0.065 0.000 2.427 98 V HA -0.191 3.930 4.120 0.001 0.000 0.248 98 V C 2.517 178.580 176.094 -0.051 0.000 1.051 98 V CA 1.717 63.969 62.300 -0.080 0.000 1.048 98 V CB -0.862 30.899 31.823 -0.103 0.000 0.666 98 V HN 0.354 nan 8.190 nan 0.000 0.456 99 V N 0.123 120.005 119.914 -0.053 0.000 2.261 99 V HA -0.324 3.797 4.120 0.001 0.000 0.246 99 V C 2.315 178.475 176.094 0.110 0.000 1.047 99 V CA 2.480 64.782 62.300 0.003 0.000 1.015 99 V CB -0.956 30.866 31.823 -0.003 0.000 0.642 99 V HN 0.638 nan 8.190 nan 0.000 0.446 100 H N -0.529 118.633 119.070 0.153 0.000 2.319 100 H HA -0.251 4.306 4.556 0.002 0.000 0.299 100 H C 2.477 177.988 175.328 0.305 0.000 1.092 100 H CA 1.762 57.951 56.048 0.236 0.000 1.302 100 H CB 0.027 29.953 29.762 0.274 0.000 1.373 100 H HN 0.458 nan 8.280 nan 0.000 0.497 101 Q N 0.844 120.825 119.800 0.301 0.000 2.077 101 Q HA -0.205 4.136 4.340 0.001 0.000 0.206 101 Q C 2.040 178.146 176.000 0.176 0.000 0.989 101 Q CA 1.388 57.302 55.803 0.185 0.000 0.853 101 Q CB 0.179 28.913 28.738 -0.005 0.000 0.907 101 Q HN 0.319 nan 8.270 nan 0.000 0.418 102 R N 0.131 120.681 120.500 0.083 0.000 2.115 102 R HA -0.016 4.325 4.340 0.001 0.000 0.226 102 R C 2.361 178.790 176.300 0.216 0.000 1.100 102 R CA 0.682 56.840 56.100 0.097 0.000 0.980 102 R CB -0.602 29.688 30.300 -0.017 0.000 0.875 102 R HN 0.389 nan 8.270 nan 0.000 0.445 103 L N -0.517 120.799 121.223 0.155 0.000 2.017 103 L HA -0.123 4.218 4.340 0.001 0.000 0.208 103 L C 2.209 179.074 176.870 -0.008 0.000 1.073 103 L CA 1.393 56.257 54.840 0.040 0.000 0.745 103 L CB -0.446 41.579 42.059 -0.058 0.000 0.894 103 L HN 0.029 nan 8.230 nan 0.000 0.432 104 F N -1.147 118.884 119.950 0.135 0.000 2.234 104 F HA -0.237 4.292 4.527 0.004 0.000 0.299 104 F C 2.320 178.209 175.800 0.149 0.000 1.087 104 F CA 1.254 59.323 58.000 0.115 0.000 1.340 104 F CB -0.431 38.625 39.000 0.092 0.000 1.031 104 F HN -0.022 nan 8.300 nan 0.000 0.500 105 F N 1.263 121.344 119.950 0.219 0.000 2.126 105 F HA -0.243 4.285 4.527 0.000 0.000 0.299 105 F C 2.179 178.082 175.800 0.172 0.000 1.096 105 F CA 1.892 59.998 58.000 0.176 0.000 1.255 105 F CB -0.584 38.507 39.000 0.152 0.000 0.997 105 F HN -0.061 nan 8.300 nan 0.000 0.479 106 D N -0.173 120.306 120.400 0.131 0.000 2.084 106 D HA -0.190 4.450 4.640 0.001 0.000 0.194 106 D C 2.365 178.684 176.300 0.032 0.000 0.990 106 D CA 1.602 55.623 54.000 0.036 0.000 0.826 106 D CB -0.544 40.319 40.800 0.104 0.000 0.971 106 D HN 0.216 nan 8.370 nan 0.000 0.453 107 V N -0.189 119.755 119.914 0.049 0.000 2.453 107 V HA -0.028 4.093 4.120 0.001 0.000 0.247 107 V C 2.015 178.180 176.094 0.119 0.000 1.048 107 V CA 2.110 64.459 62.300 0.083 0.000 1.049 107 V CB -0.236 31.604 31.823 0.030 0.000 0.672 107 V HN 0.329 nan 8.190 nan 0.000 0.457 108 A N -1.877 121.000 122.820 0.095 0.000 2.169 108 A HA 0.258 4.579 4.320 0.001 0.000 0.210 108 A C 1.837 179.440 177.584 0.031 0.000 1.168 108 A CA 1.245 53.339 52.037 0.096 0.000 0.813 108 A CB 0.350 19.437 19.000 0.145 0.000 0.861 108 A HN 0.411 nan 8.150 nan 0.000 0.481 109 V N -1.611 118.244 119.914 -0.099 0.000 3.278 109 V HA 0.100 4.221 4.120 0.001 0.000 0.215 109 V C 1.988 177.949 176.094 -0.222 0.000 1.287 109 V CA 0.655 62.845 62.300 -0.184 0.000 1.302 109 V CB -0.700 30.939 31.823 -0.307 0.000 1.228 109 V HN 0.357 nan 8.190 nan 0.000 0.523 110 L N -0.276 120.667 121.223 -0.467 0.000 1.988 110 L HA -0.132 4.208 4.340 0.001 0.000 0.207 110 L C 2.336 179.298 176.870 0.152 0.000 1.071 110 L CA 2.418 57.142 54.840 -0.193 0.000 0.744 110 L CB -0.747 41.161 42.059 -0.252 0.000 0.893 110 L HN 0.494 nan 8.230 nan 0.000 0.433 111 Y N -0.636 119.684 120.300 0.034 0.000 2.263 111 Y HA -0.214 4.336 4.550 0.001 0.000 0.292 111 Y C 2.685 178.686 175.900 0.168 0.000 1.130 111 Y CA 1.757 59.924 58.100 0.112 0.000 1.179 111 Y CB -0.118 38.368 38.460 0.042 0.000 0.998 111 Y HN 0.385 nan 8.280 nan 0.000 0.532 112 Q N 0.843 120.724 119.800 0.135 0.000 2.030 112 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 112 Q C 2.195 178.207 176.000 0.020 0.000 0.986 112 Q CA 2.224 58.070 55.803 0.072 0.000 0.843 112 Q CB -0.226 28.564 28.738 0.086 0.000 0.904 112 Q HN 0.435 nan 8.270 nan 0.000 0.420 113 R N -1.045 119.479 120.500 0.040 0.000 2.148 113 R HA -0.053 4.288 4.340 0.001 0.000 0.223 113 R C 2.159 178.477 176.300 0.031 0.000 1.088 113 R CA 1.011 57.129 56.100 0.030 0.000 0.985 113 R CB -0.439 29.876 30.300 0.024 0.000 0.880 113 R HN 0.313 nan 8.270 nan 0.000 0.451 114 F N 1.550 121.429 119.950 -0.119 0.000 2.102 114 F HA -0.203 4.324 4.527 0.001 0.000 0.298 114 F C 2.263 178.011 175.800 -0.086 0.000 1.105 114 F CA 1.603 59.481 58.000 -0.204 0.000 1.239 114 F CB -0.327 38.361 39.000 -0.520 0.000 0.991 114 F HN -0.023 nan 8.300 nan 0.000 0.474 115 A N 0.075 122.805 122.820 -0.149 0.000 1.902 115 A HA -0.202 4.119 4.320 0.001 0.000 0.217 115 A C 2.054 179.576 177.584 -0.104 0.000 1.181 115 A CA 1.810 53.748 52.037 -0.166 0.000 0.623 115 A CB -0.955 17.944 19.000 -0.169 0.000 0.818 115 A HN 0.579 nan 8.150 nan 0.000 0.443 116 E N -2.359 117.805 120.200 -0.061 0.000 2.409 116 E HA -0.146 4.205 4.350 0.001 0.000 0.198 116 E C 1.453 178.034 176.600 -0.033 0.000 1.024 116 E CA 1.011 57.393 56.400 -0.031 0.000 0.861 116 E CB -0.121 29.578 29.700 -0.001 0.000 0.788 116 E HN 0.836 nan 8.360 nan 0.000 0.521 117 Y N -1.395 118.755 120.300 -0.249 0.000 2.464 117 Y HA 0.011 4.562 4.550 0.001 0.000 0.288 117 Y C 1.138 176.774 175.900 -0.439 0.000 1.133 117 Y CA 0.798 58.675 58.100 -0.372 0.000 1.223 117 Y CB 0.193 38.345 38.460 -0.513 0.000 1.187 117 Y HN -0.045 nan 8.280 nan 0.000 0.539 118 Y N 0.064 120.157 120.300 -0.345 0.000 2.503 118 Y HA 0.024 4.575 4.550 0.001 0.000 0.278 118 Y C 2.122 177.913 175.900 -0.182 0.000 1.111 118 Y CA 0.496 58.408 58.100 -0.313 0.000 1.270 118 Y CB 0.228 38.462 38.460 -0.377 0.000 1.063 118 Y HN 0.028 nan 8.280 nan 0.000 0.548 119 E N 0.336 120.527 120.200 -0.014 0.000 2.110 119 E HA -0.138 4.213 4.350 0.001 0.000 0.193 119 E C -0.817 175.798 176.600 0.024 0.000 0.988 119 E CA 1.095 57.525 56.400 0.050 0.000 0.804 119 E CB -1.534 28.184 29.700 0.030 0.000 0.745 119 E HN 0.443 nan 8.360 nan 0.000 0.458 120 P HA -0.076 nan 4.420 nan 0.000 0.223 120 P C 1.089 178.331 177.300 -0.096 0.000 1.151 120 P CA 1.118 64.177 63.100 -0.068 0.000 0.787 120 P CB -0.010 31.626 31.700 -0.107 0.000 0.788 121 Q N -0.844 118.878 119.800 -0.130 0.000 2.424 121 Q HA 0.101 4.442 4.340 0.001 0.000 0.204 121 Q C 1.686 177.598 176.000 -0.147 0.000 0.933 121 Q CA 0.701 56.431 55.803 -0.120 0.000 0.929 121 Q CB -0.074 28.604 28.738 -0.099 0.000 1.037 121 Q HN 0.418 nan 8.270 nan 0.000 0.511 122 I N -5.893 114.543 120.570 -0.224 0.000 4.655 122 I HA 0.314 4.485 4.170 0.001 0.000 0.333 122 I C -0.173 175.572 176.117 -0.621 0.000 1.312 122 I CA -0.267 60.753 61.300 -0.468 0.000 1.270 122 I CB 0.753 38.281 38.000 -0.786 0.000 1.318 122 I HN -0.214 nan 8.210 nan 0.000 0.456 123 F N 1.626 121.468 119.950 -0.180 0.000 2.577 123 F HA 0.746 5.274 4.527 0.002 0.000 0.318 123 F C 1.287 177.030 175.800 -0.095 0.000 1.065 123 F CA 0.200 58.118 58.000 -0.136 0.000 0.929 123 F CB 1.831 40.738 39.000 -0.154 0.000 1.237 123 F HN 0.144 nan 8.300 nan 0.000 0.468 124 G N 1.562 110.448 108.800 0.143 0.000 2.846 124 G HA2 -0.358 3.602 3.960 0.001 0.000 0.317 124 G HA3 -0.358 3.602 3.960 0.001 0.000 0.317 124 G C 1.008 175.915 174.900 0.013 0.000 1.210 124 G CA 0.712 45.849 45.100 0.062 0.000 0.972 124 G HN 0.608 nan 8.290 nan 0.000 0.567 125 Q N 0.747 120.546 119.800 -0.002 0.000 2.172 125 Q HA 0.120 4.461 4.340 0.001 0.000 0.200 125 Q C 0.865 176.843 176.000 -0.036 0.000 0.964 125 Q CA 1.122 56.913 55.803 -0.020 0.000 0.855 125 Q CB -0.054 28.669 28.738 -0.024 0.000 0.918 125 Q HN 0.694 nan 8.270 nan 0.000 0.444 126 K N -0.077 120.293 120.400 -0.050 0.000 3.071 126 K HA -0.143 4.178 4.320 0.001 0.000 0.265 126 K C -1.087 175.472 176.600 -0.068 0.000 1.060 126 K CA 0.053 56.293 56.287 -0.078 0.000 0.767 126 K CB -1.952 30.496 32.500 -0.087 0.000 1.241 126 K HN 0.040 nan 8.250 nan 0.000 0.486 127 V N 1.440 121.314 119.914 -0.067 0.000 2.479 127 V HA 0.002 4.123 4.120 0.001 0.000 0.281 127 V C -0.447 175.605 176.094 -0.070 0.000 1.031 127 V CA -0.879 61.384 62.300 -0.062 0.000 1.038 127 V CB 0.825 32.611 31.823 -0.063 0.000 0.981 127 V HN 0.186 nan 8.190 nan 0.000 0.478 128 P HA -0.030 nan 4.420 nan 0.000 0.220 128 P C 0.450 177.727 177.300 -0.038 0.000 1.152 128 P CA 0.608 63.693 63.100 -0.026 0.000 0.812 128 P CB 0.253 31.951 31.700 -0.003 0.000 0.792 129 V N 1.558 121.447 119.914 -0.042 0.000 2.439 129 V HA 0.343 4.464 4.120 0.001 0.000 0.271 129 V C 1.245 177.288 176.094 -0.085 0.000 1.040 129 V CA -0.204 62.075 62.300 -0.035 0.000 1.002 129 V CB 0.321 32.135 31.823 -0.015 0.000 1.000 129 V HN 0.062 nan 8.190 nan 0.000 0.477 130 G N 2.997 111.742 108.800 -0.092 0.000 2.370 130 G HA2 0.331 4.291 3.960 0.001 0.000 0.272 130 G HA3 0.331 4.291 3.960 0.001 0.000 0.272 130 G C -0.273 174.661 174.900 0.056 0.000 1.208 130 G CA -0.401 44.588 45.100 -0.185 0.000 0.856 130 G HN 0.843 nan 8.290 nan 0.000 0.500 131 D N 2.602 123.018 120.400 0.028 0.000 2.531 131 D HA 0.083 4.724 4.640 0.001 0.000 0.239 131 D C -1.064 175.311 176.300 0.126 0.000 1.144 131 D CA -0.947 53.093 54.000 0.066 0.000 0.869 131 D CB 1.335 42.156 40.800 0.035 0.000 1.160 131 D HN 0.073 nan 8.370 nan 0.000 0.484 132 P HA -0.033 nan 4.420 nan 0.000 0.219 132 P C 1.242 178.559 177.300 0.028 0.000 1.146 132 P CA 1.034 64.165 63.100 0.052 0.000 0.808 132 P CB 0.150 31.870 31.700 0.033 0.000 0.779 133 G N 0.071 108.889 108.800 0.030 0.000 2.404 133 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 133 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 133 G C 1.665 176.570 174.900 0.009 0.000 1.174 133 G CA 0.330 45.440 45.100 0.016 0.000 0.780 133 G HN 0.134 nan 8.290 nan 0.000 0.537 134 R N -0.260 120.266 120.500 0.044 0.000 2.115 134 R HA 0.070 4.411 4.340 0.001 0.000 0.230 134 R C 2.412 178.656 176.300 -0.093 0.000 1.111 134 R CA 0.535 56.669 56.100 0.058 0.000 0.976 134 R CB -0.986 29.429 30.300 0.191 0.000 0.870 134 R HN 0.425 nan 8.270 nan 0.000 0.445 135 L N 1.268 122.388 121.223 -0.172 0.000 2.027 135 L HA -0.053 4.288 4.340 0.001 0.000 0.206 135 L C 2.567 179.293 176.870 -0.240 0.000 1.074 135 L CA 1.644 56.197 54.840 -0.478 0.000 0.745 135 L CB -0.440 41.445 42.059 -0.290 0.000 0.898 135 L HN -0.018 nan 8.230 nan 0.000 0.433 136 R N -1.005 119.428 120.500 -0.112 0.000 2.083 136 R HA -0.184 4.157 4.340 0.001 0.000 0.237 136 R C 2.452 178.695 176.300 -0.095 0.000 1.137 136 R CA 1.738 57.793 56.100 -0.074 0.000 0.951 136 R CB -0.569 29.708 30.300 -0.038 0.000 0.851 136 R HN 0.495 nan 8.270 nan 0.000 0.434 137 S N 0.393 116.041 115.700 -0.086 0.000 2.353 137 S HA -0.185 4.286 4.470 0.001 0.000 0.222 137 S C 1.974 176.512 174.600 -0.103 0.000 1.035 137 S CA 1.633 59.790 58.200 -0.071 0.000 1.025 137 S CB -0.159 63.022 63.200 -0.032 0.000 0.902 137 S HN 0.394 nan 8.310 nan 0.000 0.440 138 M N 0.710 120.222 119.600 -0.147 0.000 2.159 138 M HA -0.109 4.372 4.480 0.001 0.000 0.263 138 M C 1.925 178.113 176.300 -0.188 0.000 1.063 138 M CA 1.678 56.890 55.300 -0.146 0.000 1.110 138 M CB -0.236 32.211 32.600 -0.256 0.000 1.374 138 M HN 0.381 nan 8.290 nan 0.000 0.411 139 E N -0.348 119.734 120.200 -0.198 0.000 2.106 139 E HA -0.272 4.078 4.350 0.001 0.000 0.192 139 E C 1.950 178.427 176.600 -0.205 0.000 0.984 139 E CA 1.288 57.604 56.400 -0.140 0.000 0.806 139 E CB -0.213 29.508 29.700 0.035 0.000 0.750 139 E HN 0.633 nan 8.360 nan 0.000 0.458 140 Q N 0.642 120.296 119.800 -0.244 0.000 2.135 140 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 140 Q C 2.105 177.700 176.000 -0.675 0.000 0.981 140 Q CA 1.508 57.036 55.803 -0.460 0.000 0.856 140 Q CB -0.105 28.402 28.738 -0.385 0.000 0.902 140 Q HN 0.248 nan 8.270 nan 0.000 0.425 141 A N 0.501 123.132 122.820 -0.315 0.000 1.902 141 A HA -0.143 4.178 4.320 0.001 0.000 0.217 141 A C 2.002 179.521 177.584 -0.108 0.000 1.181 141 A CA 1.176 53.180 52.037 -0.055 0.000 0.623 141 A CB -0.594 18.393 19.000 -0.022 0.000 0.818 141 A HN 0.444 nan 8.150 nan 0.000 0.443 142 L N -0.858 120.129 121.223 -0.394 0.000 2.093 142 L HA -0.166 4.175 4.340 0.001 0.000 0.208 142 L C 2.522 178.995 176.870 -0.662 0.000 1.085 142 L CA 1.409 55.820 54.840 -0.714 0.000 0.755 142 L CB -0.510 40.773 42.059 -1.294 0.000 0.904 142 L HN 0.438 nan 8.230 nan 0.000 0.435 143 E N -0.098 119.830 120.200 -0.453 0.000 2.085 143 E HA -0.217 4.134 4.350 0.001 0.000 0.194 143 E C 2.149 178.608 176.600 -0.236 0.000 0.994 143 E CA 1.422 57.706 56.400 -0.192 0.000 0.801 143 E CB -0.177 29.403 29.700 -0.199 0.000 0.743 143 E HN 0.423 nan 8.360 nan 0.000 0.453 144 F N 0.314 120.086 119.950 -0.297 0.000 2.069 144 F HA -0.227 4.301 4.527 0.002 0.000 0.298 144 F C 2.422 177.486 175.800 -1.226 0.000 1.113 144 F CA 0.143 57.743 58.000 -0.666 0.000 1.214 144 F CB -0.190 38.589 39.000 -0.367 0.000 0.978 144 F HN 0.092 nan 8.300 nan 0.000 0.474 145 L N 1.007 121.944 121.223 -0.477 0.000 2.046 145 L HA -0.253 4.088 4.340 0.001 0.000 0.208 145 L C 1.872 178.560 176.870 -0.303 0.000 1.077 145 L CA 1.863 56.474 54.840 -0.383 0.000 0.747 145 L CB -1.080 40.912 42.059 -0.111 0.000 0.896 145 L HN 0.045 nan 8.230 nan 0.000 0.432 146 N N -1.644 116.921 118.700 -0.224 0.000 2.120 146 N HA -0.187 4.554 4.740 0.001 0.000 0.188 146 N C 1.634 177.097 175.510 -0.079 0.000 1.024 146 N CA 1.925 54.933 53.050 -0.071 0.000 0.852 146 N CB -0.113 38.426 38.487 0.086 0.000 1.003 146 N HN 0.399 nan 8.380 nan 0.000 0.424 147 T N -0.506 113.946 114.554 -0.170 0.000 2.777 147 T HA -0.036 4.314 4.350 0.001 0.000 0.266 147 T C 1.480 176.163 174.700 -0.028 0.000 1.040 147 T CA 1.026 63.058 62.100 -0.114 0.000 1.141 147 T CB -0.469 68.318 68.868 -0.135 0.000 0.868 147 T HN 0.267 nan 8.240 nan 0.000 0.444 148 F N 0.810 120.700 119.950 -0.100 0.000 2.202 148 F HA 0.017 4.544 4.527 0.001 0.000 0.301 148 F C 1.824 177.551 175.800 -0.122 0.000 1.082 148 F CA 0.438 58.348 58.000 -0.150 0.000 1.313 148 F CB -0.361 38.482 39.000 -0.263 0.000 1.024 148 F HN 0.085 nan 8.300 nan 0.000 0.495 149 L N -0.086 121.166 121.223 0.048 0.000 2.591 149 L HA 0.023 4.364 4.340 0.001 0.000 0.228 149 L C 0.430 177.313 176.870 0.021 0.000 1.133 149 L CA -0.103 54.738 54.840 0.003 0.000 0.880 149 L CB -0.342 41.693 42.059 -0.040 0.000 1.033 149 L HN -0.076 nan 8.230 nan 0.000 0.450 150 E N 1.028 121.245 120.200 0.029 0.000 2.220 150 E HA 0.240 4.591 4.350 0.001 0.000 0.272 150 E C 1.151 177.765 176.600 0.023 0.000 1.099 150 E CA 0.656 57.072 56.400 0.026 0.000 0.907 150 E CB 0.222 29.938 29.700 0.026 0.000 1.022 150 E HN 0.273 nan 8.360 nan 0.000 0.428 151 G N 3.870 112.681 108.800 0.018 0.000 2.153 151 G HA2 -0.243 3.718 3.960 0.001 0.000 0.252 151 G HA3 -0.243 3.718 3.960 0.001 0.000 0.252 151 G C -0.163 174.741 174.900 0.006 0.000 0.994 151 G CA 0.370 45.477 45.100 0.012 0.000 0.698 151 G HN 0.496 nan 8.290 nan 0.000 0.521 152 E N -0.834 119.368 120.200 0.004 0.000 2.266 152 E HA 0.359 4.710 4.350 0.001 0.000 0.268 152 E C 0.898 177.471 176.600 -0.046 0.000 0.879 152 E CA -0.756 55.641 56.400 -0.006 0.000 0.762 152 E CB 1.341 31.048 29.700 0.011 0.000 1.199 152 E HN 0.306 nan 8.360 nan 0.000 0.422 153 Q N 1.105 120.832 119.800 -0.122 0.000 2.083 153 Q HA -0.046 4.295 4.340 0.001 0.000 0.198 153 Q C -0.121 175.580 176.000 -0.499 0.000 0.969 153 Q CA 1.373 56.940 55.803 -0.393 0.000 0.838 153 Q CB 0.274 28.644 28.738 -0.613 0.000 0.900 153 Q HN 0.444 nan 8.270 nan 0.000 0.436 154 Y N -2.194 118.209 120.300 0.172 0.000 2.602 154 Y HA 0.118 4.669 4.550 0.001 0.000 0.342 154 Y C 1.038 176.944 175.900 0.011 0.000 1.029 154 Y CA -0.915 57.304 58.100 0.198 0.000 1.080 154 Y CB 1.095 39.680 38.460 0.207 0.000 1.284 154 Y HN -0.246 nan 8.280 nan 0.000 0.485 155 V N -1.238 118.730 119.914 0.090 0.000 2.490 155 V HA -0.116 4.004 4.120 0.001 0.000 0.250 155 V C 1.244 177.298 176.094 -0.066 0.000 1.061 155 V CA 2.049 64.280 62.300 -0.115 0.000 1.064 155 V CB -0.978 30.715 31.823 -0.217 0.000 0.670 155 V HN 0.796 nan 8.190 nan 0.000 0.461 156 A N -0.502 122.321 122.820 0.006 0.000 2.500 156 A HA 0.662 4.982 4.320 0.001 0.000 0.267 156 A C 1.247 178.834 177.584 0.004 0.000 1.290 156 A CA 0.637 52.653 52.037 -0.034 0.000 0.928 156 A CB -0.846 18.142 19.000 -0.021 0.000 1.066 156 A HN 1.828 nan 8.150 nan 0.000 0.516 157 G N -1.110 107.725 108.800 0.059 0.000 2.750 157 G HA2 0.426 4.387 3.960 0.001 0.000 0.228 157 G HA3 0.426 4.387 3.960 0.001 0.000 0.228 157 G C 0.889 175.869 174.900 0.134 0.000 1.367 157 G CA 0.002 45.152 45.100 0.083 0.000 0.871 157 G HN 2.575 nan 8.290 nan 0.000 0.560 158 G N -2.120 106.749 108.800 0.115 0.000 2.661 158 G HA2 0.280 4.241 3.960 0.001 0.000 0.685 158 G HA3 0.280 4.241 3.960 0.001 0.000 0.685 158 G C 0.037 175.063 174.900 0.210 0.000 1.298 158 G CA 0.717 45.887 45.100 0.117 0.000 0.855 158 G HN 1.365 nan 8.290 nan 0.000 0.560 159 D N 0.426 120.922 120.400 0.160 0.000 2.379 159 D HA 0.187 4.827 4.640 0.001 0.000 0.208 159 D C 0.247 176.694 176.300 0.246 0.000 1.065 159 D CA 0.820 54.944 54.000 0.207 0.000 0.848 159 D CB 0.471 41.336 40.800 0.108 0.000 0.949 159 D HN 0.473 nan 8.370 nan 0.000 0.509 160 D N 0.337 120.761 120.400 0.039 0.000 2.645 160 D HA 0.274 4.915 4.640 0.001 0.000 0.228 160 D C -2.695 173.188 176.300 -0.695 0.000 1.148 160 D CA -1.531 52.313 54.000 -0.259 0.000 0.860 160 D CB 2.742 43.467 40.800 -0.125 0.000 1.548 160 D HN -0.250 nan 8.370 nan 0.000 0.460 161 P HA 0.044 nan 4.420 nan 0.000 0.265 161 P C 0.053 177.203 177.300 -0.250 0.000 1.193 161 P CA 0.126 62.830 63.100 -0.660 0.000 0.765 161 P CB 0.449 31.913 31.700 -0.394 0.000 0.823 162 T N -0.688 113.800 114.554 -0.110 0.000 2.922 162 T HA 0.399 4.750 4.350 0.001 0.000 0.281 162 T C 1.472 176.185 174.700 0.020 0.000 1.005 162 T CA -0.807 61.284 62.100 -0.016 0.000 0.982 162 T CB 0.419 69.303 68.868 0.027 0.000 1.158 162 T HN 0.340 nan 8.240 nan 0.000 0.566 163 I N -1.034 119.555 120.570 0.031 0.000 2.614 163 I HA 0.138 4.308 4.170 0.001 0.000 0.258 163 I C 2.519 178.665 176.117 0.048 0.000 1.189 163 I CA 1.027 62.336 61.300 0.015 0.000 1.462 163 I CB -0.889 37.081 38.000 -0.050 0.000 1.092 163 I HN 0.647 nan 8.210 nan 0.000 0.442 164 A N 1.622 124.486 122.820 0.073 0.000 1.930 164 A HA -0.184 4.137 4.320 0.001 0.000 0.217 164 A C 2.041 179.718 177.584 0.154 0.000 1.175 164 A CA 1.913 54.007 52.037 0.095 0.000 0.627 164 A CB -0.642 18.405 19.000 0.080 0.000 0.815 164 A HN 0.506 nan 8.150 nan 0.000 0.443 165 D N 0.117 120.638 120.400 0.202 0.000 2.117 165 D HA -0.103 4.538 4.640 0.001 0.000 0.198 165 D C 1.991 178.508 176.300 0.362 0.000 0.982 165 D CA 1.131 55.374 54.000 0.406 0.000 0.828 165 D CB -0.180 40.868 40.800 0.412 0.000 0.967 165 D HN 0.441 nan 8.370 nan 0.000 0.464 166 L N 0.608 121.940 121.223 0.181 0.000 2.046 166 L HA -0.145 4.196 4.340 0.001 0.000 0.208 166 L C 2.704 179.651 176.870 0.129 0.000 1.077 166 L CA 0.729 55.642 54.840 0.121 0.000 0.747 166 L CB -0.513 41.575 42.059 0.048 0.000 0.896 166 L HN -0.004 nan 8.230 nan 0.000 0.432 167 S N 0.352 116.120 115.700 0.114 0.000 2.356 167 S HA -0.114 4.357 4.470 0.001 0.000 0.223 167 S C 1.924 176.604 174.600 0.134 0.000 1.032 167 S CA 1.133 59.383 58.200 0.083 0.000 1.005 167 S CB -0.151 63.078 63.200 0.049 0.000 0.867 167 S HN 0.307 nan 8.310 nan 0.000 0.449 168 I N 0.966 121.666 120.570 0.217 0.000 2.546 168 I HA -0.056 4.115 4.170 0.001 0.000 0.255 168 I C 2.157 178.554 176.117 0.468 0.000 1.163 168 I CA 0.370 61.832 61.300 0.269 0.000 1.457 168 I CB -0.190 37.907 38.000 0.163 0.000 1.092 168 I HN 0.308 nan 8.210 nan 0.000 0.434 169 L N 1.143 122.683 121.223 0.528 0.000 2.056 169 L HA -0.107 4.234 4.340 0.001 0.000 0.207 169 L C 2.606 179.632 176.870 0.260 0.000 1.078 169 L CA 1.999 57.086 54.840 0.411 0.000 0.749 169 L CB -0.638 41.527 42.059 0.177 0.000 0.901 169 L HN 0.181 nan 8.230 nan 0.000 0.433 170 A N -1.563 121.358 122.820 0.168 0.000 1.883 170 A HA -0.218 4.103 4.320 0.001 0.000 0.217 170 A C 2.273 179.890 177.584 0.056 0.000 1.186 170 A CA 2.391 54.484 52.037 0.093 0.000 0.624 170 A CB -1.229 17.798 19.000 0.045 0.000 0.822 170 A HN 0.494 nan 8.150 nan 0.000 0.444 171 T N 0.387 114.988 114.554 0.077 0.000 2.674 171 T HA -0.096 4.255 4.350 0.001 0.000 0.265 171 T C 1.756 176.504 174.700 0.080 0.000 1.039 171 T CA 1.479 63.626 62.100 0.079 0.000 1.150 171 T CB -0.264 68.702 68.868 0.163 0.000 0.864 171 T HN 0.303 nan 8.240 nan 0.000 0.427 172 I N 1.497 122.140 120.570 0.121 0.000 2.546 172 I HA -0.005 4.166 4.170 0.001 0.000 0.255 172 I C 2.821 178.873 176.117 -0.108 0.000 1.163 172 I CA 0.615 61.918 61.300 0.004 0.000 1.457 172 I CB -1.481 36.550 38.000 0.053 0.000 1.092 172 I HN 0.175 nan 8.210 nan 0.000 0.434 173 A N 0.761 123.605 122.820 0.039 0.000 1.972 173 A HA -0.161 4.160 4.320 0.001 0.000 0.219 173 A C 2.362 179.954 177.584 0.014 0.000 1.169 173 A CA 2.150 54.249 52.037 0.104 0.000 0.635 173 A CB -0.852 18.285 19.000 0.229 0.000 0.810 173 A HN 0.427 nan 8.150 nan 0.000 0.446 174 T N -1.588 112.904 114.554 -0.104 0.000 2.857 174 T HA -0.098 4.253 4.350 0.001 0.000 0.266 174 T C 1.690 176.237 174.700 -0.255 0.000 1.048 174 T CA 1.368 63.298 62.100 -0.284 0.000 1.139 174 T CB -0.458 68.014 68.868 -0.660 0.000 0.874 174 T HN 0.498 nan 8.240 nan 0.000 0.455 175 Y N 1.697 121.765 120.300 -0.386 0.000 2.151 175 Y HA -0.159 4.392 4.550 0.001 0.000 0.284 175 Y C 2.668 178.564 175.900 -0.007 0.000 1.166 175 Y CA 1.436 59.491 58.100 -0.076 0.000 1.163 175 Y CB -0.202 38.201 38.460 -0.095 0.000 0.974 175 Y HN 0.298 nan 8.280 nan 0.000 0.511 176 E N 0.004 120.252 120.200 0.079 0.000 2.047 176 E HA -0.170 4.180 4.350 0.001 0.000 0.191 176 E C 2.185 178.809 176.600 0.040 0.000 0.987 176 E CA 1.755 58.187 56.400 0.053 0.000 0.799 176 E CB -0.104 29.600 29.700 0.006 0.000 0.752 176 E HN 0.362 nan 8.360 nan 0.000 0.449 177 V N -1.348 118.590 119.914 0.039 0.000 2.667 177 V HA 0.043 4.164 4.120 0.001 0.000 0.252 177 V C 2.204 178.185 176.094 -0.188 0.000 1.065 177 V CA 1.382 63.709 62.300 0.044 0.000 1.083 177 V CB -0.580 31.359 31.823 0.194 0.000 0.692 177 V HN 0.286 nan 8.190 nan 0.000 0.468 178 A N 0.451 123.032 122.820 -0.397 0.000 2.121 178 A HA 0.362 4.682 4.320 0.001 0.000 0.218 178 A C 2.191 179.334 177.584 -0.735 0.000 1.154 178 A CA 1.475 52.775 52.037 -1.228 0.000 0.679 178 A CB -0.843 17.390 19.000 -1.278 0.000 0.795 178 A HN 1.733 nan 8.150 nan 0.000 0.458 179 G N -3.197 105.457 108.800 -0.243 0.000 2.179 179 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 179 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 179 G C 0.050 175.007 174.900 0.096 0.000 0.990 179 G CA 0.086 45.159 45.100 -0.045 0.000 0.646 179 G HN 0.618 nan 8.290 nan 0.000 0.517 180 Y N 2.014 122.374 120.300 0.100 0.000 2.442 180 Y HA 0.431 4.982 4.550 0.002 0.000 0.330 180 Y C 0.622 176.615 175.900 0.156 0.000 1.129 180 Y CA 0.041 58.266 58.100 0.209 0.000 1.365 180 Y CB 0.872 39.551 38.460 0.365 0.000 1.233 180 Y HN 0.174 nan 8.280 nan 0.000 0.529 181 D N 5.920 126.089 120.400 -0.386 0.000 2.383 181 D HA 0.058 4.698 4.640 0.001 0.000 0.245 181 D C 0.472 176.812 176.300 0.067 0.000 1.263 181 D CA 0.313 54.218 54.000 -0.159 0.000 0.936 181 D CB 0.179 40.845 40.800 -0.223 0.000 1.053 181 D HN 0.725 nan 8.370 nan 0.000 0.507 182 L N 2.833 124.200 121.223 0.239 0.000 2.362 182 L HA -0.012 4.329 4.340 0.001 0.000 0.219 182 L C 2.307 179.332 176.870 0.258 0.000 1.134 182 L CA 0.482 55.516 54.840 0.322 0.000 0.807 182 L CB -0.184 41.978 42.059 0.172 0.000 0.927 182 L HN 0.354 nan 8.230 nan 0.000 0.447 183 R N -0.112 120.474 120.500 0.144 0.000 2.241 183 R HA -0.104 4.237 4.340 0.001 0.000 0.224 183 R C 2.266 178.583 176.300 0.028 0.000 1.101 183 R CA 0.708 56.861 56.100 0.089 0.000 0.995 183 R CB -0.184 30.146 30.300 0.051 0.000 0.870 183 R HN 0.319 nan 8.270 nan 0.000 0.463 184 R N -0.516 119.974 120.500 -0.016 0.000 2.127 184 R HA -0.130 4.211 4.340 0.001 0.000 0.238 184 R C 0.004 176.046 176.300 -0.429 0.000 1.134 184 R CA 1.121 57.072 56.100 -0.248 0.000 0.975 184 R CB 0.012 30.097 30.300 -0.358 0.000 0.865 184 R HN 0.187 nan 8.270 nan 0.000 0.447 185 Y N 0.078 120.422 120.300 0.072 0.000 2.587 185 Y HA 0.141 4.692 4.550 0.001 0.000 0.328 185 Y C 0.941 176.877 175.900 0.060 0.000 0.980 185 Y CA -0.627 57.503 58.100 0.050 0.000 1.272 185 Y CB 1.062 39.544 38.460 0.037 0.000 1.094 185 Y HN -0.048 nan 8.280 nan 0.000 0.503 186 E N 1.740 122.010 120.200 0.118 0.000 2.077 186 E HA -0.218 4.132 4.350 0.001 0.000 0.193 186 E C 1.253 177.930 176.600 0.128 0.000 0.989 186 E CA 1.499 57.958 56.400 0.098 0.000 0.800 186 E CB 0.268 29.998 29.700 0.050 0.000 0.746 186 E HN 0.658 nan 8.360 nan 0.000 0.452 187 N N -0.065 118.712 118.700 0.128 0.000 2.142 187 N HA -0.132 4.609 4.740 0.001 0.000 0.186 187 N C 1.911 177.542 175.510 0.202 0.000 1.023 187 N CA 1.057 54.185 53.050 0.130 0.000 0.852 187 N CB -0.428 38.109 38.487 0.082 0.000 0.998 187 N HN 0.046 nan 8.380 nan 0.000 0.424 188 V N 1.524 121.562 119.914 0.205 0.000 2.255 188 V HA -0.246 3.874 4.120 0.001 0.000 0.247 188 V C 2.578 178.913 176.094 0.403 0.000 1.051 188 V CA 1.736 64.201 62.300 0.274 0.000 1.018 188 V CB -0.625 31.287 31.823 0.148 0.000 0.641 188 V HN 0.264 nan 8.190 nan 0.000 0.445 189 Q N 0.370 120.348 119.800 0.297 0.000 2.084 189 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 189 Q C 2.361 178.514 176.000 0.255 0.000 0.978 189 Q CA 1.795 57.766 55.803 0.280 0.000 0.844 189 Q CB -0.488 28.372 28.738 0.203 0.000 0.898 189 Q HN 0.457 nan 8.270 nan 0.000 0.426 190 R N -0.734 119.892 120.500 0.210 0.000 2.073 190 R HA -0.173 4.168 4.340 0.001 0.000 0.234 190 R C 2.055 178.458 176.300 0.171 0.000 1.134 190 R CA 1.822 58.013 56.100 0.152 0.000 0.952 190 R CB -1.129 29.242 30.300 0.118 0.000 0.850 190 R HN 0.549 nan 8.270 nan 0.000 0.433 191 W N 0.604 121.946 121.300 0.071 0.000 2.358 191 W HA -0.260 4.402 4.660 0.002 0.000 0.303 191 W C 1.955 178.557 176.519 0.138 0.000 1.208 191 W CA 1.628 59.016 57.345 0.071 0.000 1.274 191 W CB -0.750 28.759 29.460 0.081 0.000 1.138 191 W HN 0.196 nan 8.180 nan 0.000 0.515 192 Y N 1.797 122.063 120.300 -0.057 0.000 2.181 192 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 192 Y C 2.205 177.927 175.900 -0.297 0.000 1.146 192 Y CA 2.615 60.502 58.100 -0.356 0.000 1.164 192 Y CB -0.733 37.737 38.460 0.016 0.000 0.982 192 Y HN 0.138 nan 8.280 nan 0.000 0.515 193 E N -0.676 119.408 120.200 -0.193 0.000 2.072 193 E HA -0.211 4.139 4.350 0.001 0.000 0.191 193 E C 2.236 178.698 176.600 -0.230 0.000 0.985 193 E CA 1.029 57.295 56.400 -0.224 0.000 0.801 193 E CB -0.155 29.509 29.700 -0.060 0.000 0.750 193 E HN 0.212 nan 8.360 nan 0.000 0.452 194 R N 0.871 121.256 120.500 -0.192 0.000 2.070 194 R HA -0.097 4.244 4.340 0.001 0.000 0.233 194 R C 2.135 178.326 176.300 -0.182 0.000 1.137 194 R CA 2.270 58.281 56.100 -0.147 0.000 0.945 194 R CB -0.927 29.311 30.300 -0.103 0.000 0.845 194 R HN 0.048 nan 8.270 nan 0.000 0.430 195 T N -0.100 114.239 114.554 -0.359 0.000 2.777 195 T HA -0.061 4.290 4.350 0.001 0.000 0.266 195 T C 1.949 176.471 174.700 -0.296 0.000 1.040 195 T CA 1.614 63.516 62.100 -0.330 0.000 1.141 195 T CB -0.333 68.133 68.868 -0.670 0.000 0.868 195 T HN 0.243 nan 8.240 nan 0.000 0.444 196 S N 1.537 116.989 115.700 -0.413 0.000 2.399 196 S HA -0.007 4.463 4.470 0.001 0.000 0.231 196 S C 2.500 176.974 174.600 -0.210 0.000 1.022 196 S CA 0.888 58.879 58.200 -0.347 0.000 0.983 196 S CB -0.445 62.444 63.200 -0.519 0.000 0.803 196 S HN 0.612 nan 8.310 nan 0.000 0.480 197 A N 1.186 123.897 122.820 -0.180 0.000 2.016 197 A HA 0.124 4.445 4.320 0.001 0.000 0.217 197 A C 2.002 179.541 177.584 -0.075 0.000 1.162 197 A CA 1.061 53.032 52.037 -0.110 0.000 0.662 197 A CB -0.497 18.448 19.000 -0.091 0.000 0.812 197 A HN 0.684 nan 8.150 nan 0.000 0.450 198 I N -2.790 117.737 120.570 -0.071 0.000 4.032 198 I HA 0.248 4.419 4.170 0.001 0.000 0.313 198 I C 0.644 176.733 176.117 -0.047 0.000 1.272 198 I CA -0.148 61.128 61.300 -0.040 0.000 1.307 198 I CB 0.119 38.118 38.000 -0.001 0.000 1.155 198 I HN -0.015 nan 8.210 nan 0.000 0.431 199 V N 0.863 120.738 119.914 -0.065 0.000 2.686 199 V HA 0.504 4.625 4.120 0.001 0.000 0.295 199 V C -2.474 173.589 176.094 -0.051 0.000 1.055 199 V CA -1.692 60.572 62.300 -0.060 0.000 1.050 199 V CB -0.263 31.522 31.823 -0.064 0.000 0.984 199 V HN 0.015 nan 8.190 nan 0.000 0.482 200 P HA 0.354 nan 4.420 nan 0.000 0.268 200 P C 0.928 178.206 177.300 -0.036 0.000 1.204 200 P CA 1.441 64.519 63.100 -0.037 0.000 0.768 200 P CB 0.840 32.520 31.700 -0.033 0.000 0.842 201 G N 2.464 111.245 108.800 -0.033 0.000 2.159 201 G HA2 -0.301 3.659 3.960 0.001 0.000 0.256 201 G HA3 -0.301 3.659 3.960 0.001 0.000 0.256 201 G C 1.101 175.989 174.900 -0.019 0.000 0.977 201 G CA 0.356 45.440 45.100 -0.026 0.000 0.652 201 G HN 0.678 nan 8.290 nan 0.000 0.531 202 A N 0.999 123.799 122.820 -0.033 0.000 1.969 202 A HA 0.069 4.390 4.320 0.001 0.000 0.218 202 A C 2.199 179.765 177.584 -0.029 0.000 1.169 202 A CA 2.181 54.192 52.037 -0.043 0.000 0.635 202 A CB -0.358 18.592 19.000 -0.083 0.000 0.810 202 A HN 0.779 nan 8.150 nan 0.000 0.445 203 D N 0.297 120.683 120.400 -0.023 0.000 2.144 203 D HA -0.186 4.455 4.640 0.001 0.000 0.199 203 D C 1.526 177.837 176.300 0.018 0.000 0.984 203 D CA 1.443 55.439 54.000 -0.007 0.000 0.834 203 D CB -0.504 40.291 40.800 -0.008 0.000 0.955 203 D HN 0.482 nan 8.370 nan 0.000 0.465 204 K N -0.133 120.279 120.400 0.021 0.000 2.366 204 K HA -0.047 4.274 4.320 0.001 0.000 0.198 204 K C 1.819 178.459 176.600 0.067 0.000 1.044 204 K CA 0.524 56.838 56.287 0.045 0.000 0.973 204 K CB -0.029 32.491 32.500 0.034 0.000 0.767 204 K HN 0.041 nan 8.250 nan 0.000 0.475 205 N N 0.786 119.518 118.700 0.054 0.000 2.171 205 N HA -0.116 4.625 4.740 0.001 0.000 0.184 205 N C 1.517 177.082 175.510 0.092 0.000 1.021 205 N CA 0.954 54.048 53.050 0.074 0.000 0.854 205 N CB 0.036 38.557 38.487 0.057 0.000 0.994 205 N HN -0.139 nan 8.380 nan 0.000 0.426 206 V N 0.944 120.903 119.914 0.075 0.000 2.343 206 V HA -0.152 3.969 4.120 0.001 0.000 0.247 206 V C 2.329 178.483 176.094 0.101 0.000 1.051 206 V CA 1.885 64.240 62.300 0.093 0.000 1.036 206 V CB -0.698 31.160 31.823 0.059 0.000 0.654 206 V HN 0.456 nan 8.190 nan 0.000 0.451 207 E N 0.591 120.843 120.200 0.086 0.000 2.051 207 E HA -0.193 4.158 4.350 0.001 0.000 0.192 207 E C 2.273 178.944 176.600 0.119 0.000 0.991 207 E CA 1.521 57.975 56.400 0.091 0.000 0.799 207 E CB -0.393 29.354 29.700 0.077 0.000 0.748 207 E HN 0.579 nan 8.360 nan 0.000 0.449 208 G N 0.466 109.347 108.800 0.136 0.000 2.403 208 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 208 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 208 G C 1.645 176.663 174.900 0.197 0.000 1.154 208 G CA 0.732 45.933 45.100 0.168 0.000 0.784 208 G HN 0.396 nan 8.290 nan 0.000 0.538 209 A N 0.981 123.908 122.820 0.179 0.000 1.940 209 A HA -0.023 4.298 4.320 0.001 0.000 0.219 209 A C 2.268 180.013 177.584 0.268 0.000 1.176 209 A CA 1.904 54.065 52.037 0.206 0.000 0.631 209 A CB -0.328 18.765 19.000 0.154 0.000 0.814 209 A HN 0.384 nan 8.150 nan 0.000 0.446 210 K N -0.418 120.105 120.400 0.205 0.000 2.147 210 K HA -0.051 4.269 4.320 0.001 0.000 0.205 210 K C 1.755 178.472 176.600 0.196 0.000 1.049 210 K CA 1.276 57.676 56.287 0.187 0.000 0.936 210 K CB -0.272 32.306 32.500 0.130 0.000 0.722 210 K HN 0.349 nan 8.250 nan 0.000 0.446 211 V N 0.786 120.819 119.914 0.198 0.000 2.427 211 V HA -0.221 3.900 4.120 0.001 0.000 0.248 211 V C 1.874 178.115 176.094 0.245 0.000 1.051 211 V CA 1.518 63.919 62.300 0.168 0.000 1.048 211 V CB -0.493 31.419 31.823 0.148 0.000 0.666 211 V HN 0.225 nan 8.190 nan 0.000 0.456 212 F N 2.087 122.176 119.950 0.231 0.000 2.234 212 F HA 0.014 4.542 4.527 0.001 0.000 0.299 212 F C 2.168 178.233 175.800 0.441 0.000 1.087 212 F CA 1.401 59.622 58.000 0.369 0.000 1.340 212 F CB -0.474 38.725 39.000 0.333 0.000 1.031 212 F HN 0.174 nan 8.300 nan 0.000 0.500 213 G N 0.309 109.422 108.800 0.522 0.000 2.559 213 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 213 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 213 G C 1.581 176.665 174.900 0.307 0.000 1.126 213 G CA 0.136 45.535 45.100 0.498 0.000 0.778 213 G HN 0.188 nan 8.290 nan 0.000 0.543 214 R N -0.163 120.392 120.500 0.091 0.000 2.148 214 R HA -0.030 4.311 4.340 0.001 0.000 0.227 214 R C 1.765 177.925 176.300 -0.233 0.000 1.103 214 R CA 0.492 56.535 56.100 -0.095 0.000 0.983 214 R CB -0.847 29.322 30.300 -0.217 0.000 0.874 214 R HN 0.507 nan 8.270 nan 0.000 0.451 215 Y N 0.039 120.152 120.300 -0.313 0.000 2.421 215 Y HA -0.054 4.497 4.550 0.002 0.000 0.292 215 Y C 0.883 176.419 175.900 -0.607 0.000 1.136 215 Y CA 0.599 58.334 58.100 -0.608 0.000 1.255 215 Y CB -0.182 37.667 38.460 -1.017 0.000 0.991 215 Y HN -0.141 nan 8.280 nan 0.000 0.552 216 F N 0.000 119.944 119.950 -0.009 0.000 2.286 216 F HA 0.000 4.528 4.527 0.001 0.000 0.279 216 F CA 0.000 58.000 58.000 0.001 0.000 1.383 216 F CB 0.000 39.024 39.000 0.040 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574