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 2oac_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRAEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.134 177.300 -0.277 0.000 1.155 1 P CA 0.000 62.776 63.100 -0.540 0.000 0.800 1 P CB 0.000 31.388 31.700 -0.520 0.000 0.726 2 P HA 0.274 nan 4.420 nan 0.000 0.275 2 P C -1.254 175.852 177.300 -0.324 0.000 1.266 2 P CA -0.084 62.834 63.100 -0.303 0.000 0.793 2 P CB 0.546 32.164 31.700 -0.137 0.000 1.074 3 Y N -1.116 119.176 120.300 -0.013 0.000 2.341 3 Y HA 0.436 4.985 4.550 -0.003 0.000 0.337 3 Y C 0.582 176.466 175.900 -0.027 0.000 1.014 3 Y CA -0.402 57.647 58.100 -0.085 0.000 1.111 3 Y CB 1.613 40.154 38.460 0.135 0.000 1.194 3 Y HN 0.162 nan 8.280 nan 0.000 0.462 4 T N 5.116 119.634 114.554 -0.059 0.000 2.881 4 T HA 0.491 4.843 4.350 0.003 0.000 0.291 4 T C -0.776 173.933 174.700 0.015 0.000 0.990 4 T CA -0.528 61.591 62.100 0.031 0.000 0.976 4 T CB 0.739 69.586 68.868 -0.035 0.000 0.970 4 T HN 0.233 nan 8.240 nan 0.000 0.438 5 I N 3.904 124.585 120.570 0.184 0.000 2.321 5 I HA 0.376 4.548 4.170 0.003 0.000 0.291 5 I C -0.132 176.071 176.117 0.144 0.000 0.998 5 I CA -0.837 60.561 61.300 0.164 0.000 1.227 5 I CB 1.330 39.428 38.000 0.164 0.000 1.368 5 I HN 0.329 nan 8.210 nan 0.000 0.466 6 V N 8.487 128.458 119.914 0.095 0.000 2.334 6 V HA 0.445 4.566 4.120 0.003 0.000 0.281 6 V C -0.708 175.445 176.094 0.099 0.000 1.016 6 V CA -0.590 61.756 62.300 0.076 0.000 0.832 6 V CB 1.141 32.990 31.823 0.043 0.000 0.999 6 V HN 0.629 nan 8.190 nan 0.000 0.439 7 Y N 4.383 124.604 120.300 -0.132 0.000 2.713 7 Y HA 0.621 5.173 4.550 0.004 0.000 0.335 7 Y C -0.726 175.023 175.900 -0.252 0.000 1.222 7 Y CA -1.939 56.007 58.100 -0.257 0.000 1.061 7 Y CB 1.399 39.813 38.460 -0.077 0.000 1.314 7 Y HN 0.466 nan 8.280 nan 0.000 0.453 8 F N 4.130 123.668 119.950 -0.687 0.000 2.535 8 F HA 0.254 4.783 4.527 0.004 0.000 0.332 8 F C -1.407 174.197 175.800 -0.327 0.000 1.208 8 F CA -1.532 56.145 58.000 -0.539 0.000 1.330 8 F CB -0.019 38.551 39.000 -0.717 0.000 1.167 8 F HN 0.243 nan 8.300 nan 0.000 0.597 9 P HA 0.046 nan 4.420 nan 0.000 0.249 9 P C -0.651 176.680 177.300 0.051 0.000 1.686 9 P CA 0.511 63.644 63.100 0.054 0.000 0.873 9 P CB -0.480 31.249 31.700 0.049 0.000 1.828 10 V N -3.099 116.855 119.914 0.067 0.000 3.167 10 V HA 0.486 4.607 4.120 0.003 0.000 0.310 10 V C 1.325 177.584 176.094 0.274 0.000 1.207 10 V CA -1.136 61.236 62.300 0.120 0.000 1.059 10 V CB 2.312 34.188 31.823 0.089 0.000 1.079 10 V HN -0.162 nan 8.190 nan 0.000 0.446 11 R N 0.874 121.516 120.500 0.236 0.000 2.052 11 R HA 0.321 4.662 4.340 0.003 0.000 0.224 11 R C 1.805 178.310 176.300 0.342 0.000 1.149 11 R CA 1.169 57.428 56.100 0.265 0.000 0.962 11 R CB -0.922 29.482 30.300 0.173 0.000 0.856 11 R HN 1.325 nan 8.270 nan 0.000 0.433 12 G N 1.586 110.576 108.800 0.318 0.000 2.685 12 G HA2 -0.421 3.541 3.960 0.003 0.000 0.357 12 G HA3 -0.421 3.541 3.960 0.003 0.000 0.357 12 G C 0.599 175.613 174.900 0.189 0.000 1.272 12 G CA 1.112 46.415 45.100 0.338 0.000 0.972 12 G HN 0.403 nan 8.290 nan 0.000 0.550 13 R N 1.178 121.741 120.500 0.105 0.000 2.319 13 R HA 0.402 4.744 4.340 0.003 0.000 0.204 13 R C 2.282 178.391 176.300 -0.318 0.000 0.954 13 R CA 0.738 56.775 56.100 -0.106 0.000 1.066 13 R CB -0.050 30.204 30.300 -0.076 0.000 0.991 13 R HN 0.489 nan 8.270 nan 0.000 0.486 14 A N -0.021 122.567 122.820 -0.388 0.000 2.229 14 A HA 0.045 4.367 4.320 0.003 0.000 0.211 14 A C 1.651 179.162 177.584 -0.122 0.000 1.193 14 A CA 0.001 51.824 52.037 -0.357 0.000 0.879 14 A CB 0.334 19.062 19.000 -0.453 0.000 0.911 14 A HN 0.056 nan 8.150 nan 0.000 0.492 15 E N 0.758 120.973 120.200 0.025 0.000 2.150 15 E HA -0.036 4.315 4.350 0.003 0.000 0.193 15 E C 2.019 178.639 176.600 0.035 0.000 0.985 15 E CA 1.369 57.864 56.400 0.157 0.000 0.814 15 E CB -0.288 29.572 29.700 0.268 0.000 0.752 15 E HN 0.519 nan 8.360 nan 0.000 0.466 16 A N 0.706 123.500 122.820 -0.044 0.000 1.898 16 A HA -0.179 4.143 4.320 0.003 0.000 0.216 16 A C 2.241 179.672 177.584 -0.256 0.000 1.181 16 A CA 1.985 53.969 52.037 -0.089 0.000 0.620 16 A CB -0.693 18.276 19.000 -0.051 0.000 0.819 16 A HN 0.469 nan 8.150 nan 0.000 0.442 17 M N -1.401 118.000 119.600 -0.331 0.000 2.175 17 M HA -0.043 4.438 4.480 0.003 0.000 0.264 17 M C 2.080 177.971 176.300 -0.683 0.000 1.063 17 M CA 1.755 56.752 55.300 -0.505 0.000 1.119 17 M CB -0.468 31.813 32.600 -0.532 0.000 1.377 17 M HN 0.189 nan 8.290 nan 0.000 0.415 18 R N 0.677 120.795 120.500 -0.637 0.000 2.073 18 R HA -0.040 4.302 4.340 0.003 0.000 0.234 18 R C 2.404 178.124 176.300 -0.968 0.000 1.134 18 R CA 2.190 57.762 56.100 -0.879 0.000 0.952 18 R CB -0.533 29.633 30.300 -0.223 0.000 0.850 18 R HN 0.442 nan 8.270 nan 0.000 0.433 19 M N 0.763 119.784 119.600 -0.966 0.000 2.149 19 M HA -0.173 4.308 4.480 0.003 0.000 0.261 19 M C 2.177 178.016 176.300 -0.768 0.000 1.064 19 M CA 1.495 56.139 55.300 -1.094 0.000 1.102 19 M CB -0.039 32.283 32.600 -0.464 0.000 1.369 19 M HN 0.262 nan 8.290 nan 0.000 0.408 20 L N 0.232 120.912 121.223 -0.905 0.000 1.994 20 L HA -0.232 4.109 4.340 0.003 0.000 0.208 20 L C 2.104 178.481 176.870 -0.821 0.000 1.071 20 L CA 1.528 55.537 54.840 -1.386 0.000 0.745 20 L CB -0.336 41.023 42.059 -1.165 0.000 0.892 20 L HN 0.358 nan 8.230 nan 0.000 0.431 21 L N -0.214 120.605 121.223 -0.674 0.000 2.083 21 L HA -0.201 4.141 4.340 0.003 0.000 0.209 21 L C 2.813 179.596 176.870 -0.145 0.000 1.083 21 L CA 1.079 55.669 54.840 -0.417 0.000 0.752 21 L CB -0.802 40.935 42.059 -0.535 0.000 0.899 21 L HN 0.400 nan 8.230 nan 0.000 0.433 22 A N -0.183 122.530 122.820 -0.179 0.000 1.873 22 A HA -0.269 4.053 4.320 0.003 0.000 0.215 22 A C 1.983 179.549 177.584 -0.030 0.000 1.186 22 A CA 1.967 54.007 52.037 0.004 0.000 0.616 22 A CB -0.633 18.303 19.000 -0.108 0.000 0.823 22 A HN 0.377 nan 8.150 nan 0.000 0.442 23 D N -0.802 119.532 120.400 -0.110 0.000 2.351 23 D HA -0.082 4.559 4.640 0.003 0.000 0.216 23 D C 1.346 177.649 176.300 0.004 0.000 0.968 23 D CA 0.737 54.739 54.000 0.002 0.000 0.899 23 D CB 0.041 40.923 40.800 0.138 0.000 0.907 23 D HN 0.345 nan 8.370 nan 0.000 0.514 24 Q N -0.819 118.952 119.800 -0.049 0.000 2.204 24 Q HA 0.258 4.600 4.340 0.003 0.000 0.209 24 Q C 1.211 177.227 176.000 0.027 0.000 0.861 24 Q CA 0.384 56.176 55.803 -0.019 0.000 0.971 24 Q CB 0.613 29.310 28.738 -0.068 0.000 1.095 24 Q HN 0.300 nan 8.270 nan 0.000 0.486 25 G N 1.496 110.323 108.800 0.045 0.000 2.233 25 G HA2 -0.259 3.703 3.960 0.003 0.000 0.270 25 G HA3 -0.259 3.703 3.960 0.003 0.000 0.270 25 G C 0.153 175.114 174.900 0.102 0.000 1.011 25 G CA 0.339 45.480 45.100 0.069 0.000 0.762 25 G HN 0.230 nan 8.290 nan 0.000 0.511 26 Q N 0.201 120.084 119.800 0.140 0.000 2.230 26 Q HA 0.610 4.951 4.340 0.003 0.000 0.248 26 Q C 0.533 176.733 176.000 0.333 0.000 0.915 26 Q CA 0.292 56.234 55.803 0.232 0.000 0.900 26 Q CB 1.815 30.715 28.738 0.271 0.000 1.229 26 Q HN 0.690 nan 8.270 nan 0.000 0.439 27 S N 0.495 116.383 115.700 0.314 0.000 2.664 27 S HA 0.839 5.310 4.470 0.003 0.000 0.304 27 S C -0.894 173.965 174.600 0.432 0.000 1.099 27 S CA -0.736 57.602 58.200 0.231 0.000 1.003 27 S CB 1.367 64.592 63.200 0.041 0.000 1.092 27 S HN 0.683 nan 8.310 nan 0.000 0.525 28 W N -0.108 121.266 121.300 0.123 0.000 3.066 28 W HA 0.771 5.433 4.660 0.003 0.000 0.330 28 W C -1.505 175.067 176.519 0.088 0.000 1.253 28 W CA -0.956 56.473 57.345 0.140 0.000 1.187 28 W CB 0.653 30.224 29.460 0.185 0.000 1.434 28 W HN 0.774 nan 8.180 nan 0.000 0.572 29 K N 1.425 121.977 120.400 0.253 0.000 2.110 29 K HA 0.440 4.761 4.320 0.003 0.000 0.263 29 K C -0.721 176.042 176.600 0.273 0.000 0.975 29 K CA -0.099 56.263 56.287 0.124 0.000 0.895 29 K CB 1.319 33.870 32.500 0.084 0.000 1.060 29 K HN 0.419 nan 8.250 nan 0.000 0.448 30 E N 3.079 123.379 120.200 0.166 0.000 2.165 30 E HA 0.179 4.531 4.350 0.003 0.000 0.266 30 E C -0.997 175.681 176.600 0.131 0.000 0.889 30 E CA -0.474 56.058 56.400 0.219 0.000 0.756 30 E CB 1.765 31.596 29.700 0.218 0.000 1.131 30 E HN 0.587 nan 8.360 nan 0.000 0.411 31 E N 2.067 122.342 120.200 0.125 0.000 2.121 31 E HA 0.247 4.598 4.350 0.003 0.000 0.255 31 E C -0.664 175.985 176.600 0.081 0.000 0.906 31 E CA -0.467 55.983 56.400 0.084 0.000 0.745 31 E CB 1.607 31.347 29.700 0.066 0.000 1.155 31 E HN 0.140 nan 8.360 nan 0.000 0.424 32 V N 4.012 123.972 119.914 0.076 0.000 2.470 32 V HA 0.077 4.199 4.120 0.003 0.000 0.276 32 V C 0.221 176.345 176.094 0.050 0.000 1.040 32 V CA -0.390 61.949 62.300 0.066 0.000 1.008 32 V CB 1.029 32.895 31.823 0.073 0.000 0.990 32 V HN 0.350 nan 8.190 nan 0.000 0.477 33 V N 5.331 125.251 119.914 0.010 0.000 2.370 33 V HA 0.373 4.495 4.120 0.003 0.000 0.279 33 V C 0.679 176.850 176.094 0.129 0.000 1.029 33 V CA -0.424 61.902 62.300 0.043 0.000 0.870 33 V CB 1.736 33.522 31.823 -0.060 0.000 0.984 33 V HN 1.037 nan 8.190 nan 0.000 0.451 34 T N 1.977 116.631 114.554 0.166 0.000 2.816 34 T HA 0.437 4.789 4.350 0.003 0.000 0.282 34 T C 1.119 175.973 174.700 0.256 0.000 0.993 34 T CA -0.469 61.736 62.100 0.176 0.000 0.994 34 T CB 1.004 69.942 68.868 0.117 0.000 1.025 34 T HN 0.211 nan 8.240 nan 0.000 0.529 35 I N 1.535 122.209 120.570 0.173 0.000 2.226 35 I HA -0.111 4.060 4.170 0.003 0.000 0.245 35 I C 2.359 178.594 176.117 0.197 0.000 1.100 35 I CA 1.320 62.715 61.300 0.158 0.000 1.374 35 I CB -0.633 37.383 38.000 0.027 0.000 1.057 35 I HN 0.769 nan 8.210 nan 0.000 0.413 36 D N -0.377 120.104 120.400 0.136 0.000 2.144 36 D HA -0.162 4.480 4.640 0.003 0.000 0.199 36 D C 1.953 178.330 176.300 0.129 0.000 0.984 36 D CA 1.744 55.809 54.000 0.108 0.000 0.834 36 D CB -0.884 39.960 40.800 0.072 0.000 0.955 36 D HN 0.296 nan 8.370 nan 0.000 0.465 37 T N 0.101 114.754 114.554 0.165 0.000 2.812 37 T HA -0.133 4.219 4.350 0.003 0.000 0.264 37 T C 1.482 176.310 174.700 0.214 0.000 1.042 37 T CA 0.594 62.790 62.100 0.160 0.000 1.140 37 T CB -0.397 68.570 68.868 0.165 0.000 0.870 37 T HN 0.352 nan 8.240 nan 0.000 0.445 38 W N 1.681 123.048 121.300 0.112 0.000 2.363 38 W HA -0.079 4.582 4.660 0.001 0.000 0.296 38 W C 1.795 178.369 176.519 0.091 0.000 1.212 38 W CA 0.955 58.386 57.345 0.143 0.000 1.260 38 W CB -0.264 29.379 29.460 0.306 0.000 1.131 38 W HN 0.279 nan 8.180 nan 0.000 0.530 39 M N 0.353 120.056 119.600 0.172 0.000 2.374 39 M HA -0.216 4.266 4.480 0.003 0.000 0.264 39 M C 1.918 178.195 176.300 -0.038 0.000 1.067 39 M CA 1.388 56.714 55.300 0.042 0.000 1.103 39 M CB -0.591 32.054 32.600 0.074 0.000 1.402 39 M HN 0.049 nan 8.290 nan 0.000 0.444 40 Q N 0.168 119.953 119.800 -0.027 0.000 2.364 40 Q HA -0.038 4.303 4.340 0.003 0.000 0.207 40 Q C 1.233 177.169 176.000 -0.107 0.000 0.970 40 Q CA 0.802 56.578 55.803 -0.045 0.000 0.888 40 Q CB -0.056 28.673 28.738 -0.015 0.000 0.951 40 Q HN 0.750 nan 8.270 nan 0.000 0.469 41 G N 0.378 109.054 108.800 -0.207 0.000 2.198 41 G HA2 -0.243 3.719 3.960 0.003 0.000 0.260 41 G HA3 -0.243 3.719 3.960 0.003 0.000 0.260 41 G C 0.472 175.238 174.900 -0.222 0.000 1.025 41 G CA 0.146 45.077 45.100 -0.283 0.000 0.769 41 G HN 0.260 nan 8.290 nan 0.000 0.507 42 L N -1.218 119.898 121.223 -0.177 0.000 2.221 42 L HA 0.265 4.607 4.340 0.003 0.000 0.202 42 L C 2.720 179.518 176.870 -0.121 0.000 1.074 42 L CA 1.803 56.575 54.840 -0.113 0.000 0.795 42 L CB -0.922 41.103 42.059 -0.056 0.000 0.960 42 L HN 0.390 nan 8.230 nan 0.000 0.458 43 L N 0.326 121.464 121.223 -0.142 0.000 2.095 43 L HA -0.102 4.240 4.340 0.003 0.000 0.204 43 L C 2.562 179.327 176.870 -0.174 0.000 1.080 43 L CA 1.604 56.402 54.840 -0.071 0.000 0.759 43 L CB -0.602 41.519 42.059 0.103 0.000 0.914 43 L HN 0.121 nan 8.230 nan 0.000 0.439 44 K N -0.100 119.925 120.400 -0.625 0.000 2.032 44 K HA -0.221 4.100 4.320 0.003 0.000 0.218 44 K C -0.535 175.950 176.600 -0.193 0.000 1.054 44 K CA 2.537 58.440 56.287 -0.640 0.000 0.941 44 K CB -1.273 30.638 32.500 -0.981 0.000 0.720 44 K HN 0.275 nan 8.250 nan 0.000 0.449 45 P HA -0.139 nan 4.420 nan 0.000 0.219 45 P C 0.914 178.165 177.300 -0.080 0.000 1.146 45 P CA 1.824 64.858 63.100 -0.109 0.000 0.808 45 P CB -0.142 31.495 31.700 -0.105 0.000 0.779 46 T N -4.967 109.554 114.554 -0.055 0.000 3.113 46 T HA 0.021 4.372 4.350 0.003 0.000 0.256 46 T C 0.641 175.326 174.700 -0.026 0.000 1.131 46 T CA -0.017 62.070 62.100 -0.021 0.000 1.074 46 T CB -1.285 67.597 68.868 0.023 0.000 0.944 46 T HN -0.039 nan 8.240 nan 0.000 0.516 47 C N 2.140 121.403 119.300 -0.061 0.000 2.452 47 C HA 0.474 4.935 4.460 0.003 0.000 0.379 47 C C 1.889 176.551 174.990 -0.546 0.000 1.275 47 C CA -1.018 57.835 59.018 -0.276 0.000 2.056 47 C CB 0.187 27.939 27.740 0.020 0.000 2.506 47 C HN 0.521 nan 8.230 nan 0.000 0.560 48 L N 2.925 123.461 121.223 -1.145 0.000 2.043 48 L HA -0.155 4.187 4.340 0.003 0.000 0.212 48 L C 1.255 177.699 176.870 -0.709 0.000 1.075 48 L CA 2.300 56.613 54.840 -0.880 0.000 0.752 48 L CB -0.551 40.881 42.059 -1.045 0.000 0.891 48 L HN 0.798 nan 8.230 nan 0.000 0.432 49 Y N -0.696 119.428 120.300 -0.292 0.000 2.636 49 Y HA 0.479 5.029 4.550 0.001 0.000 0.260 49 Y C 1.648 177.539 175.900 -0.015 0.000 1.177 49 Y CA -0.271 57.771 58.100 -0.096 0.000 1.209 49 Y CB -0.101 38.339 38.460 -0.034 0.000 1.166 49 Y HN 0.199 nan 8.280 nan 0.000 0.531 50 G N 0.435 109.278 108.800 0.072 0.000 2.168 50 G HA2 -0.259 3.703 3.960 0.003 0.000 0.257 50 G HA3 -0.259 3.703 3.960 0.003 0.000 0.257 50 G C 0.065 175.206 174.900 0.402 0.000 0.997 50 G CA 0.346 45.554 45.100 0.180 0.000 0.708 50 G HN 0.414 nan 8.290 nan 0.000 0.520 51 Q N -1.431 118.578 119.800 0.348 0.000 2.544 51 Q HA 0.795 5.136 4.340 0.003 0.000 0.291 51 Q C -0.243 175.921 176.000 0.274 0.000 1.068 51 Q CA -0.992 55.014 55.803 0.337 0.000 0.785 51 Q CB 1.967 30.857 28.738 0.254 0.000 1.481 51 Q HN 0.241 nan 8.270 nan 0.000 0.430 52 L N 1.285 122.575 121.223 0.113 0.000 2.303 52 L HA 0.634 4.975 4.340 0.003 0.000 0.266 52 L C -2.172 174.837 176.870 0.232 0.000 1.011 52 L CA -2.119 52.782 54.840 0.103 0.000 0.818 52 L CB 1.464 43.359 42.059 -0.274 0.000 1.326 52 L HN 0.454 nan 8.230 nan 0.000 0.435 53 P HA 0.115 nan 4.420 nan 0.000 0.272 53 P C -1.530 175.815 177.300 0.075 0.000 1.230 53 P CA -0.386 62.734 63.100 0.033 0.000 0.788 53 P CB 1.274 32.788 31.700 -0.310 0.000 0.949 54 K N 1.810 122.233 120.400 0.038 0.000 2.292 54 K HA 0.467 4.788 4.320 0.003 0.000 0.257 54 K C -1.779 174.797 176.600 -0.040 0.000 0.940 54 K CA -0.723 55.503 56.287 -0.101 0.000 0.811 54 K CB 0.969 33.432 32.500 -0.060 0.000 1.120 54 K HN 0.335 nan 8.250 nan 0.000 0.428 55 F N 2.726 122.508 119.950 -0.280 0.000 2.520 55 F HA 0.386 4.910 4.527 -0.004 0.000 0.322 55 F C -1.040 174.663 175.800 -0.162 0.000 1.103 55 F CA -0.518 57.372 58.000 -0.183 0.000 0.926 55 F CB 1.812 40.706 39.000 -0.175 0.000 1.154 55 F HN 0.541 nan 8.300 nan 0.000 0.453 56 E N 4.051 123.767 120.200 -0.806 0.000 2.191 56 E HA 0.172 4.524 4.350 0.003 0.000 0.263 56 E C -1.660 174.463 176.600 -0.796 0.000 0.881 56 E CA -0.658 55.384 56.400 -0.597 0.000 0.757 56 E CB 1.679 31.191 29.700 -0.313 0.000 1.147 56 E HN 0.393 nan 8.360 nan 0.000 0.414 57 D N 3.293 123.418 120.400 -0.458 0.000 2.432 57 D HA 0.295 4.937 4.640 0.003 0.000 0.265 57 D C 0.655 176.901 176.300 -0.091 0.000 1.160 57 D CA 0.248 54.163 54.000 -0.140 0.000 0.911 57 D CB 0.567 41.535 40.800 0.279 0.000 1.052 57 D HN 0.701 nan 8.370 nan 0.000 0.508 58 G N 4.721 113.440 108.800 -0.135 0.000 2.556 58 G HA2 -0.349 3.613 3.960 0.003 0.000 0.283 58 G HA3 -0.349 3.613 3.960 0.003 0.000 0.283 58 G C 0.589 175.437 174.900 -0.087 0.000 1.177 58 G CA 0.525 45.565 45.100 -0.099 0.000 0.978 58 G HN 0.561 nan 8.290 nan 0.000 0.554 59 D N 0.250 120.614 120.400 -0.060 0.000 2.328 59 D HA 0.400 5.042 4.640 0.003 0.000 0.226 59 D C 0.824 177.090 176.300 -0.056 0.000 1.066 59 D CA 0.282 54.251 54.000 -0.053 0.000 0.861 59 D CB 0.336 41.114 40.800 -0.035 0.000 0.912 59 D HN 0.569 nan 8.370 nan 0.000 0.521 60 L N 0.690 121.870 121.223 -0.072 0.000 2.272 60 L HA 0.495 4.837 4.340 0.003 0.000 0.289 60 L C -0.824 175.975 176.870 -0.119 0.000 1.032 60 L CA -0.103 54.686 54.840 -0.085 0.000 0.810 60 L CB 1.704 43.703 42.059 -0.100 0.000 1.205 60 L HN -0.164 nan 8.230 nan 0.000 0.422 61 T N 6.477 120.967 114.554 -0.107 0.000 2.797 61 T HA 0.674 5.025 4.350 0.003 0.000 0.279 61 T C -0.370 174.228 174.700 -0.170 0.000 0.991 61 T CA -0.333 61.672 62.100 -0.158 0.000 0.979 61 T CB 0.982 69.770 68.868 -0.133 0.000 0.943 61 T HN 0.483 nan 8.240 nan 0.000 0.444 62 L N 2.550 123.638 121.223 -0.226 0.000 2.333 62 L HA 0.700 5.041 4.340 0.003 0.000 0.263 62 L C -1.339 175.281 176.870 -0.417 0.000 1.014 62 L CA -1.171 53.563 54.840 -0.176 0.000 0.820 62 L CB 1.860 43.916 42.059 -0.005 0.000 1.352 62 L HN 0.603 nan 8.230 nan 0.000 0.421 63 Y N -0.236 120.122 120.300 0.097 0.000 2.576 63 Y HA 0.540 5.092 4.550 0.003 0.000 0.346 63 Y C -0.801 175.180 175.900 0.135 0.000 1.018 63 Y CA -0.825 57.353 58.100 0.130 0.000 1.050 63 Y CB 1.828 40.391 38.460 0.172 0.000 1.280 63 Y HN 0.431 nan 8.280 nan 0.000 0.474 64 Q N 0.191 120.157 119.800 0.276 0.000 2.554 64 Q HA -0.125 4.216 4.340 0.003 0.000 0.224 64 Q C 0.852 176.866 176.000 0.024 0.000 1.291 64 Q CA 0.557 56.441 55.803 0.137 0.000 0.526 64 Q CB -0.971 27.850 28.738 0.138 0.000 0.663 64 Q HN 0.996 nan 8.270 nan 0.000 0.319 65 S N 1.266 116.954 115.700 -0.020 0.000 2.374 65 S HA -0.186 4.286 4.470 0.003 0.000 0.227 65 S C 1.125 175.662 174.600 -0.104 0.000 1.037 65 S CA 1.571 59.713 58.200 -0.096 0.000 1.024 65 S CB 0.051 63.191 63.200 -0.100 0.000 0.861 65 S HN 0.628 nan 8.310 nan 0.000 0.456 66 N N 2.102 120.769 118.700 -0.055 0.000 2.409 66 N HA 0.171 4.913 4.740 0.003 0.000 0.179 66 N C 1.869 177.325 175.510 -0.090 0.000 1.032 66 N CA 1.098 54.117 53.050 -0.051 0.000 0.898 66 N CB -0.568 37.918 38.487 -0.002 0.000 0.971 66 N HN 0.653 nan 8.380 nan 0.000 0.441 67 A N 1.097 123.879 122.820 -0.062 0.000 1.929 67 A HA 0.038 4.360 4.320 0.003 0.000 0.216 67 A C 2.252 179.772 177.584 -0.107 0.000 1.176 67 A CA 0.554 52.560 52.037 -0.052 0.000 0.628 67 A CB -0.392 18.618 19.000 0.017 0.000 0.816 67 A HN 0.128 nan 8.150 nan 0.000 0.444 68 I N -0.315 120.155 120.570 -0.167 0.000 2.252 68 I HA -0.232 3.939 4.170 0.003 0.000 0.245 68 I C 2.307 178.184 176.117 -0.399 0.000 1.102 68 I CA 0.990 62.089 61.300 -0.336 0.000 1.385 68 I CB -0.294 37.433 38.000 -0.455 0.000 1.064 68 I HN 0.263 nan 8.210 nan 0.000 0.414 69 L N 0.129 121.156 121.223 -0.326 0.000 2.083 69 L HA -0.184 4.158 4.340 0.003 0.000 0.209 69 L C 2.738 179.337 176.870 -0.452 0.000 1.083 69 L CA 1.364 56.013 54.840 -0.318 0.000 0.752 69 L CB -0.502 41.475 42.059 -0.137 0.000 0.899 69 L HN 0.160 nan 8.230 nan 0.000 0.433 70 R N -1.270 118.925 120.500 -0.509 0.000 2.092 70 R HA -0.183 4.159 4.340 0.003 0.000 0.231 70 R C 2.303 178.456 176.300 -0.244 0.000 1.119 70 R CA 1.255 56.978 56.100 -0.628 0.000 0.970 70 R CB -0.412 29.680 30.300 -0.347 0.000 0.864 70 R HN 0.374 nan 8.270 nan 0.000 0.440 71 H N 1.049 119.976 119.070 -0.239 0.000 2.321 71 H HA -0.042 4.508 4.556 -0.009 0.000 0.300 71 H C 1.847 177.090 175.328 -0.141 0.000 1.087 71 H CA 1.599 57.562 56.048 -0.143 0.000 1.319 71 H CB -0.216 29.472 29.762 -0.124 0.000 1.379 71 H HN 0.047 nan 8.280 nan 0.000 0.501 72 L N -0.542 120.423 121.223 -0.430 0.000 2.083 72 L HA -0.069 4.273 4.340 0.003 0.000 0.209 72 L C 2.821 179.526 176.870 -0.275 0.000 1.083 72 L CA 1.117 55.697 54.840 -0.433 0.000 0.752 72 L CB -0.782 40.997 42.059 -0.468 0.000 0.899 72 L HN 0.514 nan 8.230 nan 0.000 0.433 73 G N -0.335 108.340 108.800 -0.208 0.000 2.402 73 G HA2 -0.273 3.689 3.960 0.003 0.000 0.216 73 G HA3 -0.273 3.689 3.960 0.003 0.000 0.216 73 G C 1.744 176.701 174.900 0.095 0.000 1.162 73 G CA 0.643 45.731 45.100 -0.021 0.000 0.777 73 G HN 0.223 nan 8.290 nan 0.000 0.539 74 R N 0.730 121.293 120.500 0.105 0.000 2.066 74 R HA -0.091 4.250 4.340 0.003 0.000 0.232 74 R C 2.973 179.242 176.300 -0.051 0.000 1.131 74 R CA 1.943 58.071 56.100 0.047 0.000 0.955 74 R CB -0.238 30.033 30.300 -0.048 0.000 0.851 74 R HN 0.476 nan 8.270 nan 0.000 0.432 75 S N -0.365 115.236 115.700 -0.165 0.000 2.453 75 S HA -0.014 4.458 4.470 0.003 0.000 0.231 75 S C 1.590 176.151 174.600 -0.065 0.000 1.005 75 S CA 0.617 58.733 58.200 -0.138 0.000 0.949 75 S CB 0.056 63.099 63.200 -0.262 0.000 0.774 75 S HN 0.342 nan 8.310 nan 0.000 0.510 76 L N 0.920 122.101 121.223 -0.069 0.000 2.728 76 L HA 0.409 4.751 4.340 0.003 0.000 0.238 76 L C 1.330 178.198 176.870 -0.004 0.000 1.143 76 L CA 0.128 54.950 54.840 -0.031 0.000 0.937 76 L CB -0.179 41.842 42.059 -0.063 0.000 1.225 76 L HN 0.519 nan 8.230 nan 0.000 0.507 77 G N 1.328 110.137 108.800 0.015 0.000 2.256 77 G HA2 -0.260 3.701 3.960 0.003 0.000 0.272 77 G HA3 -0.260 3.701 3.960 0.003 0.000 0.272 77 G C -0.113 174.819 174.900 0.054 0.000 1.076 77 G CA -0.092 45.031 45.100 0.039 0.000 0.882 77 G HN 0.193 nan 8.290 nan 0.000 0.497 78 L N -0.491 120.787 121.223 0.092 0.000 3.168 78 L HA 0.476 4.817 4.340 0.003 0.000 0.277 78 L C 0.157 177.154 176.870 0.211 0.000 1.308 78 L CA -0.605 54.295 54.840 0.100 0.000 0.976 78 L CB 0.164 42.284 42.059 0.102 0.000 1.383 78 L HN 0.295 nan 8.230 nan 0.000 0.572 79 Y N 0.072 120.442 120.300 0.117 0.000 2.629 79 Y HA 0.579 5.137 4.550 0.014 0.000 0.282 79 Y C 1.035 176.991 175.900 0.095 0.000 0.994 79 Y CA -0.501 57.709 58.100 0.183 0.000 1.126 79 Y CB 0.524 39.055 38.460 0.118 0.000 1.187 79 Y HN 0.272 nan 8.280 nan 0.000 0.600 80 G N 1.122 110.042 108.800 0.201 0.000 2.855 80 G HA2 -0.300 3.662 3.960 0.003 0.000 0.352 80 G HA3 -0.300 3.662 3.960 0.003 0.000 0.352 80 G C 0.465 175.423 174.900 0.097 0.000 1.415 80 G CA -0.091 45.086 45.100 0.128 0.000 0.871 80 G HN 0.368 nan 8.290 nan 0.000 0.543 81 K N 0.596 121.036 120.400 0.066 0.000 2.367 81 K HA 0.196 4.518 4.320 0.003 0.000 0.194 81 K C 0.804 177.427 176.600 0.039 0.000 1.027 81 K CA 0.989 57.303 56.287 0.046 0.000 1.075 81 K CB 0.124 32.645 32.500 0.036 0.000 0.845 81 K HN 0.823 nan 8.250 nan 0.000 0.529 82 N N -2.582 116.146 118.700 0.047 0.000 3.339 82 N HA 0.002 4.743 4.740 0.003 0.000 0.275 82 N C -0.045 175.489 175.510 0.040 0.000 1.514 82 N CA -0.787 52.283 53.050 0.032 0.000 0.879 82 N CB 0.426 38.929 38.487 0.026 0.000 1.557 82 N HN -0.311 nan 8.380 nan 0.000 0.524 83 Q N -0.438 119.377 119.800 0.024 0.000 2.050 83 Q HA -0.082 4.259 4.340 0.003 0.000 0.202 83 Q C 1.677 177.704 176.000 0.045 0.000 0.980 83 Q CA 1.508 57.325 55.803 0.025 0.000 0.840 83 Q CB -0.118 28.627 28.738 0.011 0.000 0.898 83 Q HN 0.527 nan 8.270 nan 0.000 0.424 84 R N 0.880 121.403 120.500 0.039 0.000 2.083 84 R HA -0.184 4.157 4.340 0.003 0.000 0.237 84 R C 1.859 178.192 176.300 0.055 0.000 1.137 84 R CA 1.686 57.810 56.100 0.040 0.000 0.951 84 R CB 0.072 30.389 30.300 0.029 0.000 0.851 84 R HN 0.312 nan 8.270 nan 0.000 0.434 85 E N -0.576 119.662 120.200 0.064 0.000 2.152 85 E HA -0.126 4.226 4.350 0.003 0.000 0.192 85 E C 1.896 178.573 176.600 0.129 0.000 0.983 85 E CA 0.827 57.272 56.400 0.076 0.000 0.818 85 E CB -0.005 29.738 29.700 0.071 0.000 0.758 85 E HN 0.434 nan 8.360 nan 0.000 0.467 86 A N 1.718 124.646 122.820 0.179 0.000 1.898 86 A HA -0.083 4.239 4.320 0.003 0.000 0.216 86 A C 2.417 180.171 177.584 0.283 0.000 1.181 86 A CA 1.607 53.844 52.037 0.333 0.000 0.620 86 A CB -0.560 18.565 19.000 0.208 0.000 0.819 86 A HN 0.279 nan 8.150 nan 0.000 0.442 87 A N -0.722 122.194 122.820 0.159 0.000 1.902 87 A HA -0.201 4.120 4.320 0.003 0.000 0.217 87 A C 2.120 179.764 177.584 0.100 0.000 1.181 87 A CA 1.645 53.755 52.037 0.122 0.000 0.623 87 A CB -0.568 18.477 19.000 0.073 0.000 0.818 87 A HN 0.651 nan 8.150 nan 0.000 0.443 88 Q N -1.009 118.836 119.800 0.075 0.000 2.124 88 Q HA -0.116 4.225 4.340 0.003 0.000 0.202 88 Q C 2.169 178.182 176.000 0.021 0.000 0.977 88 Q CA 1.684 57.511 55.803 0.039 0.000 0.850 88 Q CB -0.269 28.483 28.738 0.025 0.000 0.901 88 Q HN 0.726 nan 8.270 nan 0.000 0.429 89 M N 0.365 119.980 119.600 0.025 0.000 2.175 89 M HA -0.161 4.321 4.480 0.003 0.000 0.264 89 M C 1.284 177.570 176.300 -0.024 0.000 1.063 89 M CA 1.086 56.330 55.300 -0.094 0.000 1.119 89 M CB -0.064 32.425 32.600 -0.184 0.000 1.377 89 M HN 0.078 nan 8.290 nan 0.000 0.415 90 D N 0.302 120.795 120.400 0.154 0.000 2.178 90 D HA -0.164 4.477 4.640 0.003 0.000 0.202 90 D C 1.862 178.225 176.300 0.105 0.000 0.974 90 D CA 1.193 55.312 54.000 0.198 0.000 0.841 90 D CB -0.271 40.661 40.800 0.219 0.000 0.953 90 D HN 0.404 nan 8.370 nan 0.000 0.478 91 M N 0.442 120.083 119.600 0.069 0.000 2.159 91 M HA -0.159 4.322 4.480 0.003 0.000 0.263 91 M C 1.827 178.150 176.300 0.038 0.000 1.063 91 M CA 1.208 56.532 55.300 0.041 0.000 1.110 91 M CB 0.150 32.762 32.600 0.021 0.000 1.374 91 M HN -0.170 nan 8.290 nan 0.000 0.411 92 V N 1.025 120.957 119.914 0.029 0.000 2.270 92 V HA -0.264 3.857 4.120 0.003 0.000 0.245 92 V C 2.061 178.207 176.094 0.086 0.000 1.043 92 V CA 2.291 64.635 62.300 0.074 0.000 1.014 92 V CB -1.188 30.634 31.823 -0.002 0.000 0.645 92 V HN 0.579 nan 8.190 nan 0.000 0.447 93 N N 0.366 119.068 118.700 0.002 0.000 2.149 93 N HA -0.205 4.536 4.740 0.003 0.000 0.188 93 N C 1.420 176.979 175.510 0.081 0.000 1.019 93 N CA 1.738 54.807 53.050 0.032 0.000 0.857 93 N CB -0.209 38.362 38.487 0.140 0.000 0.997 93 N HN 0.460 nan 8.380 nan 0.000 0.426 94 D N -1.004 119.449 120.400 0.087 0.000 2.117 94 D HA -0.042 4.599 4.640 0.003 0.000 0.197 94 D C 1.897 178.245 176.300 0.079 0.000 0.987 94 D CA 1.341 55.385 54.000 0.074 0.000 0.829 94 D CB -0.861 39.975 40.800 0.061 0.000 0.961 94 D HN 0.425 nan 8.370 nan 0.000 0.460 95 G N 0.489 109.352 108.800 0.105 0.000 2.446 95 G HA2 -0.234 3.727 3.960 0.003 0.000 0.217 95 G HA3 -0.234 3.727 3.960 0.003 0.000 0.217 95 G C 1.830 176.887 174.900 0.263 0.000 1.168 95 G CA 0.912 46.099 45.100 0.145 0.000 0.771 95 G HN 0.244 nan 8.290 nan 0.000 0.551 96 V N 1.038 121.100 119.914 0.247 0.000 2.332 96 V HA -0.178 3.944 4.120 0.003 0.000 0.248 96 V C 2.684 178.809 176.094 0.051 0.000 1.055 96 V CA 2.335 64.672 62.300 0.063 0.000 1.038 96 V CB -0.327 31.437 31.823 -0.099 0.000 0.651 96 V HN 0.504 nan 8.190 nan 0.000 0.450 97 E N 0.407 120.643 120.200 0.061 0.000 2.150 97 E HA -0.198 4.153 4.350 0.003 0.000 0.193 97 E C 1.718 178.355 176.600 0.061 0.000 0.985 97 E CA 1.390 57.823 56.400 0.056 0.000 0.814 97 E CB -0.309 29.421 29.700 0.050 0.000 0.752 97 E HN 0.594 nan 8.360 nan 0.000 0.466 98 D N -0.270 120.162 120.400 0.053 0.000 2.103 98 D HA -0.120 4.522 4.640 0.003 0.000 0.199 98 D C 1.840 178.153 176.300 0.022 0.000 0.978 98 D CA 0.792 54.808 54.000 0.027 0.000 0.829 98 D CB -0.279 40.520 40.800 -0.003 0.000 0.981 98 D HN 0.228 nan 8.370 nan 0.000 0.464 99 L N 1.040 122.275 121.223 0.021 0.000 2.093 99 L HA -0.041 4.301 4.340 0.003 0.000 0.208 99 L C 2.232 179.220 176.870 0.197 0.000 1.085 99 L CA 1.441 56.299 54.840 0.031 0.000 0.755 99 L CB -0.356 41.710 42.059 0.011 0.000 0.904 99 L HN -0.143 nan 8.230 nan 0.000 0.435 100 R N -0.737 119.860 120.500 0.161 0.000 2.081 100 R HA -0.130 4.212 4.340 0.003 0.000 0.235 100 R C 2.183 178.640 176.300 0.262 0.000 1.131 100 R CA 1.390 57.620 56.100 0.217 0.000 0.960 100 R CB -0.773 29.602 30.300 0.124 0.000 0.856 100 R HN 0.518 nan 8.270 nan 0.000 0.436 101 G N 1.019 109.923 108.800 0.175 0.000 2.440 101 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 101 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 101 G C 1.213 176.225 174.900 0.188 0.000 1.154 101 G CA 0.985 46.177 45.100 0.153 0.000 0.767 101 G HN 0.350 nan 8.290 nan 0.000 0.552 102 K N -0.839 119.694 120.400 0.221 0.000 2.148 102 K HA -0.035 4.286 4.320 0.003 0.000 0.204 102 K C 2.174 178.986 176.600 0.353 0.000 1.050 102 K CA 0.978 57.440 56.287 0.291 0.000 0.942 102 K CB -0.288 32.402 32.500 0.317 0.000 0.724 102 K HN 0.430 nan 8.250 nan 0.000 0.446 103 Y N 1.658 122.111 120.300 0.255 0.000 2.145 103 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 103 Y C 1.988 177.885 175.900 -0.006 0.000 1.145 103 Y CA 1.192 59.321 58.100 0.047 0.000 1.148 103 Y CB -0.315 38.232 38.460 0.145 0.000 0.981 103 Y HN -0.262 nan 8.280 nan 0.000 0.507 104 V N -0.250 119.777 119.914 0.189 0.000 2.343 104 V HA -0.335 3.787 4.120 0.003 0.000 0.247 104 V C 2.305 178.475 176.094 0.126 0.000 1.051 104 V CA 2.433 64.836 62.300 0.172 0.000 1.036 104 V CB -1.121 30.868 31.823 0.278 0.000 0.654 104 V HN 0.506 nan 8.190 nan 0.000 0.451 105 T N 0.370 114.981 114.554 0.094 0.000 2.720 105 T HA -0.209 4.143 4.350 0.003 0.000 0.268 105 T C 1.852 176.556 174.700 0.007 0.000 1.037 105 T CA 2.002 64.148 62.100 0.077 0.000 1.144 105 T CB -0.327 68.595 68.868 0.090 0.000 0.864 105 T HN 0.338 nan 8.240 nan 0.000 0.444 106 L N 1.237 122.397 121.223 -0.104 0.000 1.961 106 L HA -0.058 4.284 4.340 0.003 0.000 0.210 106 L C 2.167 178.936 176.870 -0.168 0.000 1.072 106 L CA 1.660 56.383 54.840 -0.195 0.000 0.749 106 L CB -0.769 40.991 42.059 -0.498 0.000 0.889 106 L HN 0.136 nan 8.230 nan 0.000 0.432 107 I N -0.716 119.650 120.570 -0.340 0.000 2.145 107 I HA -0.357 3.814 4.170 0.003 0.000 0.244 107 I C 2.493 178.364 176.117 -0.411 0.000 1.075 107 I CA 2.000 63.046 61.300 -0.423 0.000 1.332 107 I CB -1.396 36.132 38.000 -0.788 0.000 1.033 107 I HN 0.360 nan 8.210 nan 0.000 0.410 108 Y N 0.355 120.577 120.300 -0.129 0.000 2.510 108 Y HA -0.042 4.509 4.550 0.003 0.000 0.273 108 Y C 2.293 178.162 175.900 -0.052 0.000 1.119 108 Y CA 1.155 59.200 58.100 -0.090 0.000 1.286 108 Y CB -0.119 38.293 38.460 -0.080 0.000 1.061 108 Y HN 0.310 nan 8.280 nan 0.000 0.542 109 T N -4.615 109.995 114.554 0.093 0.000 3.058 109 T HA 0.241 4.593 4.350 0.003 0.000 0.278 109 T C 0.297 175.021 174.700 0.040 0.000 0.974 109 T CA 0.078 62.217 62.100 0.065 0.000 0.893 109 T CB -0.142 68.764 68.868 0.064 0.000 1.138 109 T HN 0.097 nan 8.240 nan 0.000 0.529 110 N N -0.022 118.697 118.700 0.031 0.000 2.600 110 N HA 0.164 4.905 4.740 0.003 0.000 0.246 110 N C -0.261 175.252 175.510 0.005 0.000 1.454 110 N CA -0.434 52.629 53.050 0.021 0.000 1.120 110 N CB -0.349 38.148 38.487 0.017 0.000 1.478 110 N HN 0.187 nan 8.380 nan 0.000 0.541 111 Y N 1.031 121.266 120.300 -0.108 0.000 2.089 111 Y HA -0.089 4.463 4.550 0.002 0.000 0.282 111 Y C 1.638 177.486 175.900 -0.087 0.000 1.139 111 Y CA 2.138 60.156 58.100 -0.138 0.000 1.123 111 Y CB 0.279 38.637 38.460 -0.171 0.000 0.980 111 Y HN 0.247 nan 8.280 nan 0.000 0.493 112 E N -0.305 119.922 120.200 0.045 0.000 2.106 112 E HA -0.162 4.190 4.350 0.003 0.000 0.192 112 E C 1.729 178.288 176.600 -0.068 0.000 0.984 112 E CA 1.456 57.843 56.400 -0.022 0.000 0.806 112 E CB -0.259 29.475 29.700 0.058 0.000 0.750 112 E HN 0.426 nan 8.360 nan 0.000 0.458 113 N N -1.307 117.368 118.700 -0.042 0.000 2.325 113 N HA 0.054 4.795 4.740 0.003 0.000 0.182 113 N C 1.075 176.564 175.510 -0.036 0.000 1.088 113 N CA 0.771 53.802 53.050 -0.031 0.000 0.879 113 N CB 0.609 39.092 38.487 -0.006 0.000 0.983 113 N HN 0.148 nan 8.380 nan 0.000 0.471 114 G N -0.859 107.903 108.800 -0.063 0.000 3.079 114 G HA2 -0.008 3.954 3.960 0.003 0.000 0.233 114 G HA3 -0.008 3.954 3.960 0.003 0.000 0.233 114 G C 1.223 176.098 174.900 -0.041 0.000 1.062 114 G CA -0.233 44.850 45.100 -0.029 0.000 0.809 114 G HN 0.145 nan 8.290 nan 0.000 0.535 115 K N 1.123 121.418 120.400 -0.175 0.000 2.032 115 K HA -0.138 4.183 4.320 0.003 0.000 0.209 115 K C 2.196 178.779 176.600 -0.028 0.000 1.048 115 K CA 1.416 57.583 56.287 -0.201 0.000 0.927 115 K CB -0.217 32.000 32.500 -0.473 0.000 0.712 115 K HN 0.255 nan 8.250 nan 0.000 0.441 116 N N 0.924 119.600 118.700 -0.040 0.000 2.069 116 N HA -0.195 4.547 4.740 0.003 0.000 0.191 116 N C 1.158 176.693 175.510 0.042 0.000 1.031 116 N CA 1.855 54.907 53.050 0.003 0.000 0.852 116 N CB -0.190 38.292 38.487 -0.009 0.000 1.018 116 N HN 0.229 nan 8.380 nan 0.000 0.423 117 D N -0.372 120.057 120.400 0.048 0.000 2.117 117 D HA -0.158 4.483 4.640 0.003 0.000 0.197 117 D C 1.705 178.064 176.300 0.099 0.000 0.987 117 D CA 0.756 54.792 54.000 0.060 0.000 0.829 117 D CB -0.586 40.250 40.800 0.059 0.000 0.961 117 D HN 0.394 nan 8.370 nan 0.000 0.460 118 Y N 1.544 121.857 120.300 0.021 0.000 2.114 118 Y HA -0.238 4.314 4.550 0.002 0.000 0.284 118 Y C 2.287 178.241 175.900 0.090 0.000 1.143 118 Y CA 1.307 59.450 58.100 0.070 0.000 1.135 118 Y CB -0.310 38.185 38.460 0.057 0.000 0.980 118 Y HN -0.204 nan 8.280 nan 0.000 0.499 119 V N 0.685 120.758 119.914 0.265 0.000 2.490 119 V HA -0.280 3.841 4.120 0.003 0.000 0.250 119 V C 2.254 178.393 176.094 0.075 0.000 1.061 119 V CA 1.958 64.370 62.300 0.186 0.000 1.064 119 V CB -0.592 31.326 31.823 0.158 0.000 0.670 119 V HN 0.296 nan 8.190 nan 0.000 0.461 120 K N 0.522 120.948 120.400 0.044 0.000 2.211 120 K HA 0.058 4.380 4.320 0.003 0.000 0.203 120 K C 1.987 178.565 176.600 -0.035 0.000 1.050 120 K CA 1.393 57.686 56.287 0.011 0.000 0.945 120 K CB -0.365 32.139 32.500 0.008 0.000 0.732 120 K HN 0.512 nan 8.250 nan 0.000 0.451 121 A N 0.469 123.239 122.820 -0.083 0.000 2.267 121 A HA 0.037 4.359 4.320 0.003 0.000 0.213 121 A C 1.907 179.316 177.584 -0.292 0.000 1.192 121 A CA -0.013 51.908 52.037 -0.193 0.000 0.851 121 A CB -0.106 18.772 19.000 -0.203 0.000 0.881 121 A HN 0.149 nan 8.150 nan 0.000 0.494 122 L N 0.869 121.988 121.223 -0.173 0.000 2.042 122 L HA -0.032 4.309 4.340 0.003 0.000 0.210 122 L C -0.871 175.974 176.870 -0.042 0.000 1.076 122 L CA 2.339 57.119 54.840 -0.100 0.000 0.749 122 L CB -1.137 40.946 42.059 0.039 0.000 0.893 122 L HN 0.129 nan 8.230 nan 0.000 0.432 123 P HA -0.140 nan 4.420 nan 0.000 0.216 123 P C 1.582 178.931 177.300 0.082 0.000 1.153 123 P CA 1.921 65.142 63.100 0.201 0.000 0.858 123 P CB -0.420 31.405 31.700 0.207 0.000 0.789 124 G N -1.793 106.960 108.800 -0.078 0.000 2.470 124 G HA2 -0.237 3.725 3.960 0.003 0.000 0.220 124 G HA3 -0.237 3.725 3.960 0.003 0.000 0.220 124 G C 1.083 175.884 174.900 -0.166 0.000 1.121 124 G CA 0.720 45.731 45.100 -0.148 0.000 0.766 124 G HN 0.414 nan 8.290 nan 0.000 0.553 125 H N -0.953 118.055 119.070 -0.102 0.000 2.562 125 H HA 0.309 4.867 4.556 0.003 0.000 0.267 125 H C 2.229 177.470 175.328 -0.145 0.000 0.959 125 H CA -0.144 55.828 56.048 -0.127 0.000 1.204 125 H CB 0.376 30.069 29.762 -0.116 0.000 1.430 125 H HN 0.239 nan 8.280 nan 0.000 0.545 126 L N 0.072 121.227 121.223 -0.113 0.000 2.354 126 L HA 0.012 4.353 4.340 0.003 0.000 0.212 126 L C 2.291 178.912 176.870 -0.415 0.000 1.091 126 L CA 0.263 54.933 54.840 -0.283 0.000 0.828 126 L CB 0.037 41.679 42.059 -0.696 0.000 0.973 126 L HN 0.065 nan 8.230 nan 0.000 0.461 127 K N 1.526 121.751 120.400 -0.291 0.000 2.089 127 K HA -0.174 4.148 4.320 0.003 0.000 0.210 127 K C -0.714 175.793 176.600 -0.155 0.000 1.048 127 K CA 1.805 58.045 56.287 -0.078 0.000 0.926 127 K CB -1.176 31.356 32.500 0.054 0.000 0.714 127 K HN 0.089 nan 8.250 nan 0.000 0.448 128 P HA -0.117 nan 4.420 nan 0.000 0.216 128 P C 0.766 177.798 177.300 -0.446 0.000 1.150 128 P CA 1.296 64.144 63.100 -0.420 0.000 0.837 128 P CB -0.059 31.261 31.700 -0.633 0.000 0.786 129 F N -0.378 119.467 119.950 -0.174 0.000 2.163 129 F HA -0.064 4.464 4.527 0.002 0.000 0.297 129 F C 2.471 178.149 175.800 -0.203 0.000 1.094 129 F CA 1.008 58.881 58.000 -0.210 0.000 1.290 129 F CB -1.318 37.527 39.000 -0.258 0.000 1.017 129 F HN -0.075 nan 8.300 nan 0.000 0.483 130 E N 0.419 120.603 120.200 -0.027 0.000 2.058 130 E HA -0.177 4.174 4.350 0.003 0.000 0.194 130 E C 2.078 178.675 176.600 -0.004 0.000 0.997 130 E CA 2.241 58.648 56.400 0.012 0.000 0.801 130 E CB -0.557 29.240 29.700 0.162 0.000 0.746 130 E HN 0.239 nan 8.360 nan 0.000 0.450 131 T N 0.802 115.340 114.554 -0.027 0.000 2.684 131 T HA -0.140 4.212 4.350 0.003 0.000 0.267 131 T C 1.838 176.508 174.700 -0.051 0.000 1.036 131 T CA 1.432 63.509 62.100 -0.037 0.000 1.148 131 T CB -0.331 68.501 68.868 -0.060 0.000 0.863 131 T HN 0.126 nan 8.240 nan 0.000 0.436 132 L N 0.303 121.484 121.223 -0.070 0.000 2.042 132 L HA -0.090 4.251 4.340 0.003 0.000 0.210 132 L C 2.485 179.319 176.870 -0.060 0.000 1.076 132 L CA 1.207 56.010 54.840 -0.061 0.000 0.749 132 L CB -0.543 41.485 42.059 -0.051 0.000 0.893 132 L HN 0.268 nan 8.230 nan 0.000 0.432 133 L N -0.707 120.468 121.223 -0.081 0.000 2.056 133 L HA -0.176 4.165 4.340 0.003 0.000 0.207 133 L C 2.844 179.682 176.870 -0.053 0.000 1.078 133 L CA 1.458 56.240 54.840 -0.095 0.000 0.749 133 L CB -0.601 41.370 42.059 -0.147 0.000 0.901 133 L HN 0.396 nan 8.230 nan 0.000 0.433 134 S N -0.830 114.849 115.700 -0.036 0.000 2.442 134 S HA -0.235 4.236 4.470 0.003 0.000 0.236 134 S C 1.732 176.319 174.600 -0.021 0.000 1.007 134 S CA 0.945 59.132 58.200 -0.022 0.000 0.965 134 S CB -0.301 62.892 63.200 -0.011 0.000 0.773 134 S HN 0.512 nan 8.310 nan 0.000 0.504 135 Q N 0.962 120.747 119.800 -0.025 0.000 2.403 135 Q HA 0.246 4.587 4.340 0.003 0.000 0.203 135 Q C 0.258 176.248 176.000 -0.017 0.000 0.932 135 Q CA 0.018 55.809 55.803 -0.020 0.000 0.945 135 Q CB 0.044 28.768 28.738 -0.023 0.000 1.045 135 Q HN 0.673 nan 8.270 nan 0.000 0.511 136 N N 0.930 119.618 118.700 -0.020 0.000 2.706 136 N HA 0.021 4.763 4.740 0.003 0.000 0.240 136 N C -0.749 174.753 175.510 -0.014 0.000 1.039 136 N CA 0.023 53.066 53.050 -0.012 0.000 0.888 136 N CB 0.315 38.797 38.487 -0.009 0.000 1.128 136 N HN 0.039 nan 8.380 nan 0.000 0.512 137 Q N 1.587 121.381 119.800 -0.009 0.000 2.494 137 Q HA -0.213 4.128 4.340 0.003 0.000 0.272 137 Q C 0.808 176.796 176.000 -0.020 0.000 1.145 137 Q CA 0.981 56.776 55.803 -0.012 0.000 0.943 137 Q CB -1.950 26.780 28.738 -0.013 0.000 1.338 137 Q HN 1.049 nan 8.270 nan 0.000 0.492 138 G N -1.196 107.593 108.800 -0.018 0.000 2.189 138 G HA2 -0.212 3.750 3.960 0.003 0.000 0.267 138 G HA3 -0.212 3.750 3.960 0.003 0.000 0.267 138 G C 0.792 175.678 174.900 -0.023 0.000 0.975 138 G CA 1.043 46.132 45.100 -0.019 0.000 0.644 138 G HN 1.741 nan 8.290 nan 0.000 0.537 139 G N -0.428 108.352 108.800 -0.033 0.000 2.130 139 G HA2 -0.107 3.854 3.960 0.003 0.000 0.216 139 G HA3 -0.107 3.854 3.960 0.003 0.000 0.216 139 G C 0.805 175.679 174.900 -0.044 0.000 0.999 139 G CA 1.155 46.230 45.100 -0.042 0.000 0.686 139 G HN 1.686 nan 8.290 nan 0.000 0.515 140 K N -0.834 119.530 120.400 -0.059 0.000 2.367 140 K HA 0.723 5.044 4.320 0.003 0.000 0.194 140 K C 1.624 178.123 176.600 -0.170 0.000 1.027 140 K CA 0.779 57.015 56.287 -0.085 0.000 1.075 140 K CB 0.591 33.052 32.500 -0.065 0.000 0.845 140 K HN 0.637 nan 8.250 nan 0.000 0.529 141 A N 1.136 123.842 122.820 -0.190 0.000 3.259 141 A HA 0.597 4.919 4.320 0.003 0.000 0.203 141 A C -0.209 177.007 177.584 -0.614 0.000 2.011 141 A CA -0.355 51.445 52.037 -0.394 0.000 1.833 141 A CB -0.123 18.792 19.000 -0.141 0.000 1.287 141 A HN 0.112 nan 8.150 nan 0.000 0.371 142 F N -2.623 117.359 119.950 0.053 0.000 2.790 142 F HA 0.521 5.051 4.527 0.006 0.000 0.386 142 F C 1.096 176.903 175.800 0.013 0.000 1.206 142 F CA -0.487 57.575 58.000 0.103 0.000 1.109 142 F CB 0.531 39.540 39.000 0.015 0.000 1.469 142 F HN 0.270 nan 8.300 nan 0.000 0.513 143 I N 0.233 120.918 120.570 0.193 0.000 2.439 143 I HA 0.048 4.220 4.170 0.003 0.000 0.251 143 I C -0.072 176.040 176.117 -0.009 0.000 1.139 143 I CA 1.221 62.499 61.300 -0.038 0.000 1.438 143 I CB 0.052 37.992 38.000 -0.100 0.000 1.085 143 I HN 0.069 nan 8.210 nan 0.000 0.427 144 V N 0.530 120.461 119.914 0.028 0.000 2.668 144 V HA 0.703 4.825 4.120 0.003 0.000 0.304 144 V C 0.144 176.270 176.094 0.053 0.000 1.071 144 V CA -0.382 61.926 62.300 0.014 0.000 0.894 144 V CB 0.720 32.525 31.823 -0.029 0.000 1.008 144 V HN 0.566 nan 8.190 nan 0.000 0.425 145 G N 4.680 113.517 108.800 0.062 0.000 2.750 145 G HA2 -0.149 3.812 3.960 0.003 0.000 0.228 145 G HA3 -0.149 3.812 3.960 0.003 0.000 0.228 145 G C -0.027 174.965 174.900 0.153 0.000 1.367 145 G CA 0.351 45.498 45.100 0.079 0.000 0.871 145 G HN 1.163 nan 8.290 nan 0.000 0.560 146 D N -0.275 120.215 120.400 0.150 0.000 2.368 146 D HA 0.214 4.856 4.640 0.003 0.000 0.218 146 D C 0.800 177.280 176.300 0.300 0.000 1.112 146 D CA 0.526 54.666 54.000 0.233 0.000 0.834 146 D CB 0.216 41.095 40.800 0.131 0.000 0.953 146 D HN 0.721 nan 8.370 nan 0.000 0.505 147 Q N 0.206 120.068 119.800 0.102 0.000 2.375 147 Q HA 0.414 4.756 4.340 0.003 0.000 0.271 147 Q C -0.516 175.074 176.000 -0.683 0.000 1.074 147 Q CA -1.049 54.631 55.803 -0.204 0.000 0.808 147 Q CB 2.983 31.660 28.738 -0.103 0.000 1.327 147 Q HN 0.166 nan 8.270 nan 0.000 0.441 148 I N 1.946 121.784 120.570 -1.220 0.000 2.813 148 I HA 0.030 4.201 4.170 0.003 0.000 0.287 148 I C -0.188 175.633 176.117 -0.494 0.000 1.196 148 I CA 0.689 61.265 61.300 -1.207 0.000 1.421 148 I CB 0.504 37.893 38.000 -1.018 0.000 1.365 148 I HN 0.797 nan 8.210 nan 0.000 0.591 149 S N 5.171 120.633 115.700 -0.397 0.000 2.661 149 S HA 0.346 4.818 4.470 0.003 0.000 0.285 149 S C 0.540 175.043 174.600 -0.160 0.000 1.138 149 S CA -0.667 57.403 58.200 -0.217 0.000 0.855 149 S CB 1.126 64.139 63.200 -0.312 0.000 1.136 149 S HN 0.661 nan 8.310 nan 0.000 0.484 150 F N 0.401 120.299 119.950 -0.087 0.000 2.202 150 F HA 0.113 4.645 4.527 0.008 0.000 0.301 150 F C 2.221 177.989 175.800 -0.053 0.000 1.082 150 F CA 1.011 58.996 58.000 -0.026 0.000 1.313 150 F CB -1.230 37.644 39.000 -0.211 0.000 1.024 150 F HN 0.663 nan 8.300 nan 0.000 0.495 151 A N 0.811 122.897 122.820 -1.223 0.000 1.933 151 A HA -0.177 4.144 4.320 0.003 0.000 0.218 151 A C 2.060 179.428 177.584 -0.360 0.000 1.175 151 A CA 1.848 53.398 52.037 -0.811 0.000 0.628 151 A CB -1.032 17.457 19.000 -0.852 0.000 0.814 151 A HN 0.516 nan 8.150 nan 0.000 0.444 152 D N -1.058 119.146 120.400 -0.328 0.000 2.084 152 D HA -0.179 4.463 4.640 0.003 0.000 0.194 152 D C 1.739 177.894 176.300 -0.242 0.000 0.990 152 D CA 1.652 55.522 54.000 -0.217 0.000 0.826 152 D CB -0.364 40.247 40.800 -0.315 0.000 0.971 152 D HN 0.594 nan 8.370 nan 0.000 0.453 153 Y N 1.466 121.683 120.300 -0.138 0.000 2.165 153 Y HA -0.170 4.381 4.550 0.002 0.000 0.286 153 Y C 2.258 178.088 175.900 -0.115 0.000 1.155 153 Y CA 1.089 59.110 58.100 -0.132 0.000 1.164 153 Y CB -0.761 37.605 38.460 -0.157 0.000 0.978 153 Y HN 0.053 nan 8.280 nan 0.000 0.513 154 N N -0.104 118.610 118.700 0.023 0.000 2.142 154 N HA -0.183 4.558 4.740 0.003 0.000 0.186 154 N C 1.894 177.349 175.510 -0.092 0.000 1.023 154 N CA 0.858 53.891 53.050 -0.028 0.000 0.852 154 N CB -0.178 38.293 38.487 -0.028 0.000 0.998 154 N HN 0.228 nan 8.380 nan 0.000 0.424 155 L N 1.290 122.424 121.223 -0.149 0.000 2.017 155 L HA -0.082 4.259 4.340 0.003 0.000 0.208 155 L C 2.153 178.948 176.870 -0.125 0.000 1.073 155 L CA 1.233 55.928 54.840 -0.242 0.000 0.745 155 L CB -0.902 40.977 42.059 -0.300 0.000 0.894 155 L HN 0.237 nan 8.230 nan 0.000 0.432 156 L N -0.067 121.132 121.223 -0.040 0.000 2.012 156 L HA -0.248 4.093 4.340 0.003 0.000 0.210 156 L C 2.146 179.003 176.870 -0.021 0.000 1.073 156 L CA 2.448 57.267 54.840 -0.036 0.000 0.748 156 L CB -1.105 40.884 42.059 -0.118 0.000 0.891 156 L HN 0.548 nan 8.230 nan 0.000 0.431 157 D N -1.097 119.299 120.400 -0.007 0.000 2.097 157 D HA -0.245 4.397 4.640 0.003 0.000 0.195 157 D C 2.121 178.416 176.300 -0.009 0.000 0.989 157 D CA 1.465 55.479 54.000 0.024 0.000 0.827 157 D CB -0.168 40.655 40.800 0.038 0.000 0.966 157 D HN 0.313 nan 8.370 nan 0.000 0.456 158 L N 0.118 121.307 121.223 -0.055 0.000 2.083 158 L HA -0.024 4.318 4.340 0.003 0.000 0.209 158 L C 2.088 178.947 176.870 -0.017 0.000 1.083 158 L CA 1.392 56.190 54.840 -0.069 0.000 0.752 158 L CB -0.448 41.527 42.059 -0.140 0.000 0.899 158 L HN 0.217 nan 8.230 nan 0.000 0.433 159 L N -1.575 119.610 121.223 -0.064 0.000 2.056 159 L HA -0.223 4.118 4.340 0.003 0.000 0.207 159 L C 2.455 179.358 176.870 0.055 0.000 1.078 159 L CA 1.146 55.971 54.840 -0.026 0.000 0.749 159 L CB -0.478 41.564 42.059 -0.028 0.000 0.901 159 L HN 0.279 nan 8.230 nan 0.000 0.433 160 L N 0.060 121.308 121.223 0.043 0.000 2.017 160 L HA -0.231 4.110 4.340 0.003 0.000 0.208 160 L C 2.521 179.432 176.870 0.068 0.000 1.073 160 L CA 1.552 56.429 54.840 0.061 0.000 0.745 160 L CB -0.539 41.559 42.059 0.064 0.000 0.894 160 L HN 0.334 nan 8.230 nan 0.000 0.432 161 I N -3.607 116.983 120.570 0.034 0.000 2.493 161 I HA -0.219 3.953 4.170 0.003 0.000 0.254 161 I C 2.085 178.194 176.117 -0.013 0.000 1.160 161 I CA 1.399 62.688 61.300 -0.018 0.000 1.445 161 I CB -0.620 37.277 38.000 -0.172 0.000 1.086 161 I HN 0.181 nan 8.210 nan 0.000 0.433 162 H N 1.039 120.090 119.070 -0.032 0.000 2.529 162 H HA 0.054 4.612 4.556 0.002 0.000 0.277 162 H C 2.038 177.431 175.328 0.109 0.000 0.999 162 H CA 1.087 57.182 56.048 0.077 0.000 1.256 162 H CB 0.057 29.866 29.762 0.079 0.000 1.402 162 H HN 0.498 nan 8.280 nan 0.000 0.566 163 Q N -0.487 119.418 119.800 0.175 0.000 2.311 163 Q HA -0.028 4.314 4.340 0.003 0.000 0.203 163 Q C 1.885 177.952 176.000 0.112 0.000 0.954 163 Q CA 0.834 56.718 55.803 0.136 0.000 0.885 163 Q CB 0.517 29.319 28.738 0.106 0.000 0.963 163 Q HN 0.313 nan 8.270 nan 0.000 0.471 164 V N 1.029 121.004 119.914 0.102 0.000 2.535 164 V HA -0.166 3.955 4.120 0.003 0.000 0.246 164 V C 2.004 178.159 176.094 0.102 0.000 1.045 164 V CA 0.959 63.311 62.300 0.087 0.000 1.058 164 V CB -0.295 31.573 31.823 0.076 0.000 0.689 164 V HN 0.402 nan 8.190 nan 0.000 0.461 165 L N 0.585 121.881 121.223 0.122 0.000 2.072 165 L HA 0.135 4.476 4.340 0.003 0.000 0.205 165 L C 1.151 178.100 176.870 0.131 0.000 1.079 165 L CA 2.230 57.151 54.840 0.135 0.000 0.752 165 L CB -0.476 41.664 42.059 0.136 0.000 0.906 165 L HN 0.368 nan 8.230 nan 0.000 0.436 166 A N 0.959 123.871 122.820 0.153 0.000 2.893 166 A HA 0.562 4.883 4.320 0.003 0.000 0.333 166 A C -2.494 175.169 177.584 0.131 0.000 1.152 166 A CA -1.172 50.952 52.037 0.146 0.000 0.782 166 A CB 0.174 19.287 19.000 0.189 0.000 1.108 166 A HN 0.101 nan 8.150 nan 0.000 0.469 167 P HA 0.232 nan 4.420 nan 0.000 0.260 167 P C 1.147 178.499 177.300 0.087 0.000 1.185 167 P CA 2.188 65.341 63.100 0.087 0.000 0.763 167 P CB 0.614 32.355 31.700 0.068 0.000 0.776 168 G N 2.691 111.546 108.800 0.092 0.000 2.143 168 G HA2 -0.345 3.616 3.960 0.003 0.000 0.249 168 G HA3 -0.345 3.616 3.960 0.003 0.000 0.249 168 G C 0.995 175.967 174.900 0.119 0.000 0.981 168 G CA 0.102 45.255 45.100 0.090 0.000 0.665 168 G HN 0.702 nan 8.290 nan 0.000 0.528 169 C N -0.832 118.559 119.300 0.152 0.000 2.449 169 C HA 0.449 4.911 4.460 0.003 0.000 0.283 169 C C 2.253 177.415 174.990 0.286 0.000 1.453 169 C CA 0.942 60.081 59.018 0.202 0.000 1.779 169 C CB -1.043 26.825 27.740 0.213 0.000 1.779 169 C HN 0.456 nan 8.230 nan 0.000 0.546 170 L N 0.707 122.074 121.223 0.239 0.000 2.640 170 L HA 0.151 4.493 4.340 0.003 0.000 0.230 170 L C 1.620 178.622 176.870 0.220 0.000 1.123 170 L CA 0.173 55.200 54.840 0.312 0.000 0.900 170 L CB -0.517 41.663 42.059 0.202 0.000 1.146 170 L HN 0.178 nan 8.230 nan 0.000 0.484 171 D N 1.130 121.605 120.400 0.125 0.000 2.182 171 D HA -0.177 4.464 4.640 0.003 0.000 0.201 171 D C 1.198 177.471 176.300 -0.045 0.000 0.986 171 D CA 1.387 55.410 54.000 0.039 0.000 0.847 171 D CB -0.067 40.746 40.800 0.022 0.000 0.942 171 D HN 0.440 nan 8.370 nan 0.000 0.467 172 N N -1.033 117.568 118.700 -0.165 0.000 2.268 172 N HA 0.074 4.816 4.740 0.003 0.000 0.204 172 N C -0.650 174.403 175.510 -0.762 0.000 1.124 172 N CA -0.197 52.586 53.050 -0.445 0.000 0.838 172 N CB 0.404 38.552 38.487 -0.564 0.000 0.994 172 N HN -0.022 nan 8.380 nan 0.000 0.489 173 F N 0.372 120.329 119.950 0.013 0.000 2.686 173 F HA 0.328 4.857 4.527 0.003 0.000 0.365 173 F C -1.785 174.023 175.800 0.013 0.000 1.196 173 F CA -2.166 55.841 58.000 0.011 0.000 1.198 173 F CB 1.560 40.572 39.000 0.019 0.000 1.454 173 F HN -0.127 nan 8.300 nan 0.000 0.539 174 P HA -0.181 nan 4.420 nan 0.000 0.215 174 P C 1.636 178.986 177.300 0.083 0.000 1.153 174 P CA 1.535 64.677 63.100 0.070 0.000 0.853 174 P CB 0.702 32.418 31.700 0.027 0.000 0.788 175 L N -1.114 120.163 121.223 0.089 0.000 2.027 175 L HA -0.105 4.236 4.340 0.003 0.000 0.206 175 L C 2.924 179.845 176.870 0.085 0.000 1.074 175 L CA 1.167 56.044 54.840 0.062 0.000 0.745 175 L CB -0.996 41.080 42.059 0.028 0.000 0.898 175 L HN -0.117 nan 8.230 nan 0.000 0.433 176 L N -0.945 120.338 121.223 0.100 0.000 2.131 176 L HA -0.184 4.158 4.340 0.003 0.000 0.210 176 L C 2.696 179.668 176.870 0.169 0.000 1.092 176 L CA 0.887 55.786 54.840 0.099 0.000 0.759 176 L CB -0.370 41.714 42.059 0.042 0.000 0.903 176 L HN 0.214 nan 8.230 nan 0.000 0.435 177 S N -0.096 115.694 115.700 0.150 0.000 2.345 177 S HA -0.127 4.344 4.470 0.003 0.000 0.220 177 S C 2.183 176.840 174.600 0.095 0.000 1.031 177 S CA 1.186 59.457 58.200 0.119 0.000 0.996 177 S CB -0.279 62.981 63.200 0.101 0.000 0.882 177 S HN 0.492 nan 8.310 nan 0.000 0.445 178 A N 0.411 123.283 122.820 0.087 0.000 1.972 178 A HA -0.107 4.215 4.320 0.003 0.000 0.219 178 A C 1.929 179.554 177.584 0.068 0.000 1.169 178 A CA 1.496 53.567 52.037 0.056 0.000 0.635 178 A CB -0.854 18.171 19.000 0.041 0.000 0.810 178 A HN 0.612 nan 8.150 nan 0.000 0.446 179 Y N 0.624 120.900 120.300 -0.040 0.000 2.114 179 Y HA -0.181 4.370 4.550 0.001 0.000 0.284 179 Y C 2.284 178.150 175.900 -0.057 0.000 1.143 179 Y CA 2.032 60.091 58.100 -0.068 0.000 1.135 179 Y CB -0.481 37.941 38.460 -0.064 0.000 0.980 179 Y HN 0.055 nan 8.280 nan 0.000 0.499 180 V N 0.865 120.784 119.914 0.008 0.000 2.255 180 V HA -0.358 3.764 4.120 0.003 0.000 0.247 180 V C 2.751 178.778 176.094 -0.112 0.000 1.051 180 V CA 2.062 64.298 62.300 -0.106 0.000 1.018 180 V CB -1.739 30.094 31.823 0.017 0.000 0.641 180 V HN 0.590 nan 8.190 nan 0.000 0.445 181 A N -0.124 122.669 122.820 -0.046 0.000 1.908 181 A HA -0.294 4.027 4.320 0.003 0.000 0.218 181 A C 2.421 179.964 177.584 -0.069 0.000 1.181 181 A CA 2.287 54.301 52.037 -0.039 0.000 0.627 181 A CB -0.629 18.364 19.000 -0.011 0.000 0.818 181 A HN 0.502 nan 8.150 nan 0.000 0.445 182 R N -0.988 119.453 120.500 -0.098 0.000 2.080 182 R HA -0.137 4.205 4.340 0.003 0.000 0.236 182 R C 1.941 178.154 176.300 -0.146 0.000 1.137 182 R CA 1.809 57.838 56.100 -0.119 0.000 0.943 182 R CB -0.417 29.795 30.300 -0.146 0.000 0.846 182 R HN 0.394 nan 8.270 nan 0.000 0.431 183 L N 0.570 121.647 121.223 -0.244 0.000 2.056 183 L HA -0.061 4.281 4.340 0.003 0.000 0.207 183 L C 2.381 179.177 176.870 -0.123 0.000 1.078 183 L CA 1.593 56.300 54.840 -0.222 0.000 0.749 183 L CB -0.493 41.313 42.059 -0.421 0.000 0.901 183 L HN 0.118 nan 8.230 nan 0.000 0.433 184 S N -0.656 114.977 115.700 -0.111 0.000 2.442 184 S HA -0.098 4.373 4.470 0.003 0.000 0.236 184 S C 2.007 176.594 174.600 -0.021 0.000 1.007 184 S CA 0.887 59.059 58.200 -0.046 0.000 0.965 184 S CB -0.302 62.877 63.200 -0.035 0.000 0.773 184 S HN 0.488 nan 8.310 nan 0.000 0.504 185 A N 1.283 124.083 122.820 -0.032 0.000 2.123 185 A HA 0.119 4.440 4.320 0.003 0.000 0.214 185 A C 0.978 178.562 177.584 -0.000 0.000 1.152 185 A CA 0.027 52.055 52.037 -0.014 0.000 0.728 185 A CB -0.133 18.854 19.000 -0.022 0.000 0.814 185 A HN 0.361 nan 8.150 nan 0.000 0.464 186 R N 0.940 121.440 120.500 0.001 0.000 2.502 186 R HA 0.057 4.398 4.340 0.003 0.000 0.292 186 R C -1.370 174.952 176.300 0.036 0.000 0.998 186 R CA -0.729 55.385 56.100 0.023 0.000 1.056 186 R CB 0.250 30.570 30.300 0.033 0.000 0.939 186 R HN 0.285 nan 8.270 nan 0.000 0.411 187 P HA -0.288 nan 4.420 nan 0.000 0.217 187 P C 0.360 177.694 177.300 0.057 0.000 1.162 187 P CA 1.753 64.877 63.100 0.041 0.000 0.901 187 P CB 0.206 31.928 31.700 0.036 0.000 0.793 188 K N -0.914 119.525 120.400 0.065 0.000 2.148 188 K HA -0.022 4.299 4.320 0.003 0.000 0.204 188 K C 2.379 179.050 176.600 0.118 0.000 1.050 188 K CA 0.998 57.336 56.287 0.084 0.000 0.942 188 K CB -0.376 32.167 32.500 0.072 0.000 0.724 188 K HN 0.191 nan 8.250 nan 0.000 0.446 189 I N 0.544 121.177 120.570 0.105 0.000 2.333 189 I HA -0.207 3.964 4.170 0.003 0.000 0.246 189 I C 2.261 178.456 176.117 0.130 0.000 1.106 189 I CA 0.775 62.157 61.300 0.137 0.000 1.411 189 I CB -0.077 37.977 38.000 0.090 0.000 1.082 189 I HN 0.021 nan 8.210 nan 0.000 0.420 190 K N 1.843 122.288 120.400 0.075 0.000 2.074 190 K HA -0.180 4.142 4.320 0.003 0.000 0.209 190 K C 2.019 178.649 176.600 0.050 0.000 1.048 190 K CA 1.911 58.226 56.287 0.047 0.000 0.926 190 K CB -0.311 32.209 32.500 0.033 0.000 0.713 190 K HN 0.297 nan 8.250 nan 0.000 0.444 191 A N -0.354 122.512 122.820 0.077 0.000 1.897 191 A HA -0.048 4.273 4.320 0.003 0.000 0.215 191 A C 2.132 179.771 177.584 0.092 0.000 1.181 191 A CA 1.260 53.342 52.037 0.075 0.000 0.620 191 A CB -0.807 18.244 19.000 0.084 0.000 0.821 191 A HN 0.468 nan 8.150 nan 0.000 0.443 192 F N 0.914 120.860 119.950 -0.007 0.000 2.075 192 F HA -0.116 4.414 4.527 0.005 0.000 0.297 192 F C 1.810 177.531 175.800 -0.132 0.000 1.113 192 F CA 1.663 59.651 58.000 -0.021 0.000 1.218 192 F CB -0.390 38.605 39.000 -0.008 0.000 0.984 192 F HN 0.117 nan 8.300 nan 0.000 0.472 193 L N 0.154 121.224 121.223 -0.255 0.000 2.261 193 L HA -0.194 4.147 4.340 0.003 0.000 0.216 193 L C 2.113 178.858 176.870 -0.208 0.000 1.114 193 L CA 1.508 56.068 54.840 -0.467 0.000 0.777 193 L CB -0.867 41.101 42.059 -0.151 0.000 0.910 193 L HN 0.418 nan 8.230 nan 0.000 0.440 194 S N -2.345 113.292 115.700 -0.105 0.000 2.559 194 S HA 0.079 4.551 4.470 0.003 0.000 0.226 194 S C 0.821 175.406 174.600 -0.023 0.000 1.000 194 S CA -0.299 57.888 58.200 -0.023 0.000 0.948 194 S CB -0.021 63.178 63.200 -0.003 0.000 0.870 194 S HN 0.329 nan 8.310 nan 0.000 0.497 195 S N 2.805 118.463 115.700 -0.070 0.000 2.572 195 S HA 0.264 4.736 4.470 0.003 0.000 0.279 195 S C -1.175 173.413 174.600 -0.019 0.000 1.341 195 S CA -0.804 57.374 58.200 -0.036 0.000 1.043 195 S CB 0.513 63.695 63.200 -0.031 0.000 0.887 195 S HN 0.203 nan 8.310 nan 0.000 0.516 196 P HA -0.227 nan 4.420 nan 0.000 0.215 196 P C 1.327 178.623 177.300 -0.008 0.000 1.153 196 P CA 1.851 64.946 63.100 -0.008 0.000 0.853 196 P CB -0.064 31.632 31.700 -0.006 0.000 0.788 197 E N -0.101 120.102 120.200 0.006 0.000 2.085 197 E HA -0.281 4.071 4.350 0.003 0.000 0.194 197 E C 2.206 178.823 176.600 0.028 0.000 0.994 197 E CA 1.469 57.888 56.400 0.031 0.000 0.801 197 E CB -1.372 28.366 29.700 0.064 0.000 0.743 197 E HN 0.323 nan 8.360 nan 0.000 0.453 198 H N 0.485 119.477 119.070 -0.129 0.000 2.333 198 H HA -0.008 4.550 4.556 0.002 0.000 0.302 198 H C 1.904 177.157 175.328 -0.125 0.000 1.075 198 H CA 2.102 58.020 56.048 -0.217 0.000 1.348 198 H CB -0.207 29.175 29.762 -0.633 0.000 1.393 198 H HN 0.084 nan 8.280 nan 0.000 0.509 199 V N 1.140 120.961 119.914 -0.155 0.000 2.343 199 V HA -0.282 3.840 4.120 0.003 0.000 0.247 199 V C 1.713 177.727 176.094 -0.134 0.000 1.051 199 V CA 2.314 64.525 62.300 -0.147 0.000 1.036 199 V CB -0.638 31.166 31.823 -0.033 0.000 0.654 199 V HN 0.574 nan 8.190 nan 0.000 0.451 200 N N -0.679 117.972 118.700 -0.082 0.000 2.550 200 N HA -0.048 4.693 4.740 0.003 0.000 0.186 200 N C 0.955 176.432 175.510 -0.055 0.000 1.110 200 N CA 0.018 53.036 53.050 -0.053 0.000 0.912 200 N CB 0.059 38.532 38.487 -0.024 0.000 0.968 200 N HN 0.356 nan 8.380 nan 0.000 0.448 201 R N 1.815 122.262 120.500 -0.088 0.000 2.229 201 R HA 0.230 4.572 4.340 0.003 0.000 0.328 201 R C -2.329 173.923 176.300 -0.081 0.000 1.009 201 R CA -1.915 54.153 56.100 -0.055 0.000 0.864 201 R CB 0.978 31.270 30.300 -0.014 0.000 1.085 201 R HN -0.005 nan 8.270 nan 0.000 0.453 202 P HA -0.049 nan 4.420 nan 0.000 0.270 202 P C 0.572 177.862 177.300 -0.016 0.000 1.223 202 P CA -0.221 62.852 63.100 -0.044 0.000 0.785 202 P CB 0.781 32.459 31.700 -0.037 0.000 0.923 203 I N 0.598 121.161 120.570 -0.012 0.000 2.202 203 I HA -0.143 4.029 4.170 0.003 0.000 0.242 203 I C 0.965 177.137 176.117 0.092 0.000 1.091 203 I CA 1.676 63.003 61.300 0.045 0.000 1.368 203 I CB -1.304 36.730 38.000 0.056 0.000 1.058 203 I HN 0.457 nan 8.210 nan 0.000 0.410 204 N N -0.829 117.889 118.700 0.030 0.000 2.469 204 N HA 0.430 5.172 4.740 0.003 0.000 0.286 204 N C 0.937 176.453 175.510 0.010 0.000 1.275 204 N CA -0.043 53.033 53.050 0.043 0.000 0.790 204 N CB 1.193 39.597 38.487 -0.139 0.000 1.446 204 N HN -0.029 nan 8.380 nan 0.000 0.501 205 G N -0.464 108.407 108.800 0.117 0.000 2.509 205 G HA2 -0.225 3.737 3.960 0.003 0.000 0.218 205 G HA3 -0.225 3.737 3.960 0.003 0.000 0.218 205 G C 0.458 175.351 174.900 -0.010 0.000 1.124 205 G CA 0.667 45.798 45.100 0.052 0.000 0.776 205 G HN 0.820 nan 8.290 nan 0.000 0.547 206 N N -1.587 117.054 118.700 -0.099 0.000 2.204 206 N HA 0.296 5.037 4.740 0.003 0.000 0.219 206 N C 1.494 176.886 175.510 -0.198 0.000 1.151 206 N CA 0.408 53.368 53.050 -0.150 0.000 0.867 206 N CB 0.519 38.886 38.487 -0.200 0.000 1.043 206 N HN 0.188 nan 8.380 nan 0.000 0.516 207 G N 1.243 109.932 108.800 -0.184 0.000 2.284 207 G HA2 -0.351 3.610 3.960 0.003 0.000 0.261 207 G HA3 -0.351 3.610 3.960 0.003 0.000 0.261 207 G C -0.060 174.691 174.900 -0.249 0.000 0.997 207 G CA 0.321 45.315 45.100 -0.176 0.000 0.621 207 G HN 0.412 nan 8.290 nan 0.000 0.534 208 K N 1.164 121.332 120.400 -0.387 0.000 2.326 208 K HA 0.497 4.819 4.320 0.003 0.000 0.275 208 K C 0.697 177.039 176.600 -0.430 0.000 1.018 208 K CA 0.549 56.491 56.287 -0.575 0.000 0.962 208 K CB 0.578 32.488 32.500 -0.984 0.000 0.953 208 K HN 0.771 nan 8.250 nan 0.000 0.475 209 Q N 0.000 119.610 119.800 -0.316 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 209 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481