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 1fsk_1_G DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.507 174.900 -0.655 0.000 0.946 1 G CA 0.000 44.787 45.100 -0.522 0.000 0.502 2 V N 1.090 120.440 119.914 -0.940 0.000 2.658 2 V HA 0.330 4.450 4.120 -0.000 0.000 0.259 2 V C -1.237 174.473 176.094 -0.641 0.000 0.933 2 V CA -0.621 61.247 62.300 -0.720 0.000 0.871 2 V CB 0.243 31.733 31.823 -0.555 0.000 1.062 2 V HN 0.543 nan 8.190 nan 0.000 0.479 3 F N 2.131 121.960 119.950 -0.201 0.000 2.371 3 F HA 0.489 5.016 4.527 -0.000 0.000 0.363 3 F C 0.715 176.262 175.800 -0.421 0.000 1.122 3 F CA -0.873 56.923 58.000 -0.340 0.000 1.129 3 F CB 0.717 39.453 39.000 -0.441 0.000 1.173 3 F HN 0.441 nan 8.300 nan 0.000 0.489 4 N N 1.895 120.476 118.700 -0.198 0.000 2.424 4 N HA 0.245 4.985 4.740 -0.000 0.000 0.257 4 N C -1.563 173.782 175.510 -0.275 0.000 1.250 4 N CA -0.035 52.938 53.050 -0.129 0.000 0.946 4 N CB 0.420 38.879 38.487 -0.046 0.000 1.175 4 N HN 0.424 nan 8.380 nan 0.000 0.477 5 Y N -0.233 120.148 120.300 0.135 0.000 2.583 5 Y HA 0.209 4.759 4.550 -0.000 0.000 0.303 5 Y C -0.444 175.516 175.900 0.100 0.000 1.108 5 Y CA -0.733 57.427 58.100 0.101 0.000 1.252 5 Y CB -0.108 38.413 38.460 0.102 0.000 1.114 5 Y HN 0.559 nan 8.280 nan 0.000 0.594 6 E N 0.616 120.942 120.200 0.211 0.000 2.455 6 E HA 0.404 4.754 4.350 -0.000 0.000 0.259 6 E C -0.195 176.487 176.600 0.137 0.000 1.245 6 E CA 0.560 57.052 56.400 0.152 0.000 1.013 6 E CB 0.653 30.417 29.700 0.107 0.000 0.978 6 E HN 0.343 nan 8.360 nan 0.000 0.479 7 T N 0.332 114.953 114.554 0.110 0.000 2.749 7 T HA 0.350 4.700 4.350 -0.000 0.000 0.310 7 T C -1.275 173.470 174.700 0.075 0.000 1.496 7 T CA -0.839 61.313 62.100 0.088 0.000 1.006 7 T CB 1.754 70.678 68.868 0.093 0.000 1.457 7 T HN 0.426 nan 8.240 nan 0.000 0.497 8 E N -0.195 120.039 120.200 0.056 0.000 2.430 8 E HA 0.703 5.053 4.350 -0.000 0.000 0.279 8 E C -1.395 175.222 176.600 0.028 0.000 1.003 8 E CA -0.808 55.620 56.400 0.046 0.000 0.801 8 E CB 2.636 32.360 29.700 0.040 0.000 1.313 8 E HN 0.611 nan 8.360 nan 0.000 0.459 9 T N 0.011 114.576 114.554 0.018 0.000 2.770 9 T HA 0.367 4.717 4.350 -0.000 0.000 0.323 9 T C -1.630 173.064 174.700 -0.010 0.000 1.683 9 T CA -0.454 61.645 62.100 -0.002 0.000 1.024 9 T CB 1.474 70.332 68.868 -0.016 0.000 1.557 9 T HN 0.489 nan 8.240 nan 0.000 0.494 10 T N 0.984 115.527 114.554 -0.019 0.000 2.942 10 T HA 0.868 5.218 4.350 -0.000 0.000 0.289 10 T C -0.497 174.181 174.700 -0.038 0.000 1.044 10 T CA -0.921 61.167 62.100 -0.021 0.000 1.023 10 T CB 1.642 70.503 68.868 -0.011 0.000 1.123 10 T HN 0.757 nan 8.240 nan 0.000 0.512 11 S N -0.730 114.949 115.700 -0.035 0.000 2.565 11 S HA 0.411 4.881 4.470 -0.000 0.000 0.269 11 S C 0.925 175.509 174.600 -0.028 0.000 1.153 11 S CA -0.212 57.962 58.200 -0.044 0.000 0.835 11 S CB 1.371 64.527 63.200 -0.073 0.000 1.122 11 S HN 1.013 nan 8.310 nan 0.000 0.462 12 V N 1.968 121.869 119.914 -0.023 0.000 2.407 12 V HA 0.269 4.389 4.120 -0.000 0.000 0.245 12 V C 1.087 177.174 176.094 -0.011 0.000 1.041 12 V CA 0.604 62.898 62.300 -0.011 0.000 1.040 12 V CB -0.920 30.900 31.823 -0.005 0.000 0.671 12 V HN 0.763 nan 8.190 nan 0.000 0.455 13 I N 1.962 122.522 120.570 -0.017 0.000 2.821 13 I HA 0.160 4.330 4.170 -0.000 0.000 0.294 13 I C -2.313 173.788 176.117 -0.027 0.000 1.210 13 I CA -1.566 59.724 61.300 -0.016 0.000 1.430 13 I CB -1.173 36.811 38.000 -0.027 0.000 1.356 13 I HN 0.201 nan 8.210 nan 0.000 0.563 14 P HA 0.050 nan 4.420 nan 0.000 0.266 14 P C 0.663 177.910 177.300 -0.090 0.000 1.195 14 P CA 0.167 63.249 63.100 -0.030 0.000 0.768 14 P CB 0.807 32.505 31.700 -0.004 0.000 0.838 15 A N 4.758 127.502 122.820 -0.126 0.000 1.882 15 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 15 A C 2.149 179.386 177.584 -0.578 0.000 1.253 15 A CA 3.035 54.894 52.037 -0.297 0.000 0.664 15 A CB -1.852 16.992 19.000 -0.260 0.000 0.838 15 A HN 0.574 nan 8.150 nan 0.000 0.460 16 A N -0.323 122.131 122.820 -0.611 0.000 1.891 16 A HA -0.376 3.944 4.320 -0.000 0.000 0.221 16 A C 2.228 179.695 177.584 -0.195 0.000 1.394 16 A CA 3.450 55.209 52.037 -0.462 0.000 0.730 16 A CB -1.000 18.014 19.000 0.022 0.000 0.845 16 A HN 0.717 nan 8.150 nan 0.000 0.471 17 R N -0.797 119.668 120.500 -0.058 0.000 2.094 17 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 17 R C 2.117 178.399 176.300 -0.030 0.000 1.137 17 R CA 2.061 58.167 56.100 0.010 0.000 0.943 17 R CB -0.623 29.700 30.300 0.039 0.000 0.850 17 R HN 0.475 nan 8.270 nan 0.000 0.433 18 L N 0.449 121.635 121.223 -0.062 0.000 2.081 18 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 18 L C 2.004 178.882 176.870 0.012 0.000 1.080 18 L CA 1.720 56.531 54.840 -0.047 0.000 0.754 18 L CB -0.747 41.280 42.059 -0.054 0.000 0.893 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 F N 0.550 120.384 119.950 -0.194 0.000 2.051 19 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 19 F C 2.316 178.082 175.800 -0.057 0.000 1.122 19 F CA 2.069 59.994 58.000 -0.124 0.000 1.201 19 F CB -0.540 38.318 39.000 -0.237 0.000 0.978 19 F HN 0.053 nan 8.300 nan 0.000 0.472 20 K N 0.481 120.815 120.400 -0.110 0.000 2.000 20 K HA -0.244 4.076 4.320 -0.000 0.000 0.218 20 K C 2.275 178.718 176.600 -0.262 0.000 1.053 20 K CA 1.775 57.968 56.287 -0.156 0.000 0.946 20 K CB -0.989 31.558 32.500 0.079 0.000 0.723 20 K HN 0.370 nan 8.250 nan 0.000 0.446 21 A N 1.611 124.243 122.820 -0.312 0.000 1.836 21 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 21 A C 2.087 179.386 177.584 -0.476 0.000 1.214 21 A CA 1.825 53.445 52.037 -0.695 0.000 0.636 21 A CB -1.177 17.397 19.000 -0.710 0.000 0.847 21 A HN 0.377 nan 8.150 nan 0.000 0.451 22 F N -0.095 119.611 119.950 -0.406 0.000 2.154 22 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 22 F C 1.796 177.413 175.800 -0.305 0.000 1.087 22 F CA 1.435 59.279 58.000 -0.260 0.000 1.274 22 F CB 0.009 38.958 39.000 -0.086 0.000 1.009 22 F HN 0.134 nan 8.300 nan 0.000 0.485 23 I N -0.818 119.438 120.570 -0.522 0.000 3.649 23 I HA -0.096 4.074 4.170 -0.000 0.000 0.234 23 I C 2.442 178.115 176.117 -0.740 0.000 1.053 23 I CA 0.545 61.372 61.300 -0.788 0.000 1.538 23 I CB -1.454 36.025 38.000 -0.868 0.000 1.445 23 I HN 0.018 nan 8.210 nan 0.000 0.464 24 L N 0.769 121.558 121.223 -0.723 0.000 1.976 24 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 24 L C 1.882 178.556 176.870 -0.326 0.000 1.081 24 L CA 2.483 57.055 54.840 -0.447 0.000 0.784 24 L CB -0.802 41.056 42.059 -0.335 0.000 0.896 24 L HN 0.348 nan 8.230 nan 0.000 0.438 25 D N -0.745 119.473 120.400 -0.304 0.000 2.349 25 D HA 0.048 4.688 4.640 -0.000 0.000 0.214 25 D C 1.966 178.005 176.300 -0.437 0.000 1.063 25 D CA 0.633 54.488 54.000 -0.242 0.000 0.847 25 D CB 0.322 41.118 40.800 -0.007 0.000 0.933 25 D HN 0.207 nan 8.370 nan 0.000 0.513 26 G N 0.709 109.115 108.800 -0.657 0.000 2.547 26 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 26 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 26 G C 1.144 175.210 174.900 -1.390 0.000 1.140 26 G CA 1.170 45.562 45.100 -1.179 0.000 0.760 26 G HN 0.308 nan 8.290 nan 0.000 0.583 27 D N 0.034 119.987 120.400 -0.745 0.000 2.407 27 D HA 0.019 4.659 4.640 -0.000 0.000 0.234 27 D C 1.701 177.839 176.300 -0.271 0.000 1.029 27 D CA 1.086 54.850 54.000 -0.393 0.000 0.937 27 D CB 0.001 40.680 40.800 -0.201 0.000 0.882 27 D HN 0.677 nan 8.370 nan 0.000 0.531 28 N N -1.216 117.279 118.700 -0.342 0.000 2.129 28 N HA -0.012 4.728 4.740 -0.000 0.000 0.222 28 N C 1.013 176.392 175.510 -0.218 0.000 1.303 28 N CA -0.202 52.728 53.050 -0.200 0.000 0.897 28 N CB -0.141 38.254 38.487 -0.154 0.000 1.093 28 N HN -0.012 nan 8.380 nan 0.000 0.501 29 L N -0.303 120.691 121.223 -0.382 0.000 2.162 29 L HA 0.400 4.740 4.340 -0.000 0.000 0.205 29 L C 1.158 177.893 176.870 -0.224 0.000 1.086 29 L CA 1.284 55.898 54.840 -0.377 0.000 0.778 29 L CB -0.800 40.928 42.059 -0.550 0.000 0.928 29 L HN -0.002 nan 8.230 nan 0.000 0.446 30 F N 0.853 120.730 119.950 -0.123 0.000 2.095 30 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 30 F C -0.252 175.527 175.800 -0.036 0.000 1.104 30 F CA 1.076 59.034 58.000 -0.069 0.000 1.232 30 F CB -2.619 36.343 39.000 -0.064 0.000 0.987 30 F HN 0.196 nan 8.300 nan 0.000 0.475 31 P HA -0.139 nan 4.420 nan 0.000 0.225 31 P C 1.478 178.815 177.300 0.061 0.000 1.148 31 P CA 1.440 64.594 63.100 0.089 0.000 0.779 31 P CB -0.094 31.634 31.700 0.047 0.000 0.780 32 K N 0.390 120.808 120.400 0.031 0.000 1.995 32 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 32 K C 1.819 178.452 176.600 0.056 0.000 1.041 32 K CA 1.725 58.024 56.287 0.019 0.000 0.942 32 K CB -0.518 31.954 32.500 -0.047 0.000 0.731 32 K HN 0.014 nan 8.250 nan 0.000 0.439 33 V N -1.805 118.139 119.914 0.050 0.000 2.719 33 V HA 0.210 4.330 4.120 -0.000 0.000 0.252 33 V C 1.175 177.339 176.094 0.116 0.000 1.065 33 V CA 1.180 63.541 62.300 0.102 0.000 1.086 33 V CB -0.014 31.865 31.823 0.092 0.000 0.700 33 V HN 0.286 nan 8.190 nan 0.000 0.467 34 A N -0.006 122.890 122.820 0.127 0.000 2.985 34 A HA 0.643 4.963 4.320 -0.000 0.000 0.303 34 A C -1.000 176.640 177.584 0.094 0.000 1.048 34 A CA -0.862 51.237 52.037 0.103 0.000 1.016 34 A CB -0.054 19.001 19.000 0.091 0.000 1.118 34 A HN 0.455 nan 8.150 nan 0.000 0.529 35 P HA -0.286 nan 4.420 nan 0.000 0.219 35 P C 1.586 178.934 177.300 0.080 0.000 1.149 35 P CA 1.701 64.848 63.100 0.080 0.000 0.835 35 P CB 0.223 31.963 31.700 0.067 0.000 0.778 36 Q N -1.599 118.243 119.800 0.069 0.000 2.424 36 Q HA 0.141 4.481 4.340 -0.000 0.000 0.204 36 Q C 1.581 177.622 176.000 0.069 0.000 0.933 36 Q CA 1.321 57.160 55.803 0.060 0.000 0.929 36 Q CB -0.713 28.047 28.738 0.037 0.000 1.037 36 Q HN 0.186 nan 8.270 nan 0.000 0.511 37 A N 1.172 124.044 122.820 0.086 0.000 1.919 37 A HA 0.361 4.681 4.320 -0.000 0.000 0.211 37 A C 1.000 178.746 177.584 0.271 0.000 1.310 37 A CA 0.141 52.240 52.037 0.104 0.000 0.651 37 A CB 0.261 19.291 19.000 0.049 0.000 0.996 37 A HN 0.240 nan 8.150 nan 0.000 0.479 38 I N 0.181 120.880 120.570 0.216 0.000 2.355 38 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 38 I C 1.284 177.482 176.117 0.136 0.000 0.999 38 I CA -0.245 61.183 61.300 0.214 0.000 1.163 38 I CB 1.964 40.057 38.000 0.155 0.000 1.316 38 I HN 0.339 nan 8.210 nan 0.000 0.454 39 S N 4.634 120.397 115.700 0.105 0.000 2.329 39 S HA 0.027 4.497 4.470 -0.000 0.000 0.215 39 S C 0.671 175.289 174.600 0.030 0.000 1.031 39 S CA 1.185 59.425 58.200 0.067 0.000 0.985 39 S CB 0.204 63.441 63.200 0.061 0.000 0.917 39 S HN 0.792 nan 8.310 nan 0.000 0.441 40 S N -0.585 115.109 115.700 -0.010 0.000 2.547 40 S HA 0.690 5.160 4.470 -0.000 0.000 0.270 40 S C -1.381 173.189 174.600 -0.049 0.000 1.150 40 S CA -0.885 57.303 58.200 -0.020 0.000 0.850 40 S CB 1.814 65.002 63.200 -0.020 0.000 1.118 40 S HN 0.234 nan 8.310 nan 0.000 0.461 41 V N 1.930 121.820 119.914 -0.039 0.000 2.540 41 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 41 V C -0.475 175.592 176.094 -0.045 0.000 1.035 41 V CA -0.522 61.749 62.300 -0.047 0.000 0.873 41 V CB 1.385 33.187 31.823 -0.035 0.000 0.992 41 V HN 1.093 nan 8.190 nan 0.000 0.428 42 E N 2.470 122.644 120.200 -0.043 0.000 2.340 42 E HA 0.484 4.834 4.350 -0.000 0.000 0.273 42 E C -1.307 175.275 176.600 -0.030 0.000 0.891 42 E CA -1.023 55.354 56.400 -0.037 0.000 0.757 42 E CB 1.715 31.392 29.700 -0.038 0.000 1.231 42 E HN 0.437 nan 8.360 nan 0.000 0.439 43 N N 3.681 122.364 118.700 -0.028 0.000 2.605 43 N HA 0.113 4.853 4.740 -0.000 0.000 0.258 43 N C 0.863 176.362 175.510 -0.018 0.000 1.156 43 N CA -0.170 52.868 53.050 -0.020 0.000 1.008 43 N CB 0.186 38.661 38.487 -0.019 0.000 1.354 43 N HN 0.547 nan 8.380 nan 0.000 0.509 44 I N -0.092 120.468 120.570 -0.016 0.000 2.236 44 I HA -0.213 3.957 4.170 -0.000 0.000 0.249 44 I C 0.830 176.939 176.117 -0.013 0.000 1.102 44 I CA 1.535 62.825 61.300 -0.017 0.000 1.365 44 I CB -0.268 37.725 38.000 -0.011 0.000 1.051 44 I HN 0.533 nan 8.210 nan 0.000 0.420 45 E N -0.410 119.785 120.200 -0.009 0.000 2.321 45 E HA 0.481 4.831 4.350 -0.000 0.000 0.281 45 E C -0.470 176.127 176.600 -0.004 0.000 0.910 45 E CA -0.000 56.395 56.400 -0.007 0.000 0.770 45 E CB 1.925 31.622 29.700 -0.006 0.000 1.225 45 E HN 0.259 nan 8.360 nan 0.000 0.417 46 G N 2.775 111.572 108.800 -0.004 0.000 2.619 46 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 46 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 46 G C -0.252 174.646 174.900 -0.003 0.000 1.256 46 G CA -0.247 44.852 45.100 -0.001 0.000 0.826 46 G HN 0.863 nan 8.290 nan 0.000 0.619 47 N N 0.152 118.852 118.700 0.000 0.000 2.320 47 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 47 N C 1.466 176.975 175.510 -0.001 0.000 1.129 47 N CA 0.353 53.402 53.050 -0.002 0.000 0.854 47 N CB 0.753 39.239 38.487 -0.001 0.000 1.083 47 N HN 2.243 nan 8.380 nan 0.000 0.504 48 G N -0.724 108.077 108.800 0.003 0.000 2.217 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 48 G C 0.431 175.348 174.900 0.029 0.000 0.990 48 G CA -0.195 44.908 45.100 0.005 0.000 0.627 48 G HN 0.675 nan 8.290 nan 0.000 0.522 49 G N 0.314 109.136 108.800 0.037 0.000 2.510 49 G HA2 0.629 4.589 3.960 -0.000 0.000 0.280 49 G HA3 0.629 4.589 3.960 -0.000 0.000 0.280 49 G C -2.219 172.716 174.900 0.059 0.000 1.386 49 G CA -0.753 44.385 45.100 0.064 0.000 1.047 49 G HN 0.212 nan 8.290 nan 0.000 0.527 50 P HA 0.138 nan 4.420 nan 0.000 0.263 50 P C 0.940 178.253 177.300 0.021 0.000 1.175 50 P CA 1.815 64.938 63.100 0.039 0.000 0.761 50 P CB 0.753 32.476 31.700 0.038 0.000 0.794 51 G N 1.623 110.427 108.800 0.007 0.000 2.299 51 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 51 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 51 G C 0.379 175.283 174.900 0.006 0.000 1.027 51 G CA 0.238 45.339 45.100 0.002 0.000 0.619 51 G HN 0.633 nan 8.290 nan 0.000 0.513 52 T N 1.642 116.204 114.554 0.014 0.000 2.903 52 T HA 0.312 4.661 4.350 -0.000 0.000 0.299 52 T C 0.212 174.920 174.700 0.013 0.000 1.041 52 T CA 0.703 62.810 62.100 0.013 0.000 1.138 52 T CB 1.059 69.937 68.868 0.016 0.000 1.040 52 T HN 0.328 nan 8.240 nan 0.000 0.524 53 I N 4.081 124.656 120.570 0.008 0.000 2.330 53 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 53 I C 0.420 176.542 176.117 0.008 0.000 1.001 53 I CA -0.258 61.048 61.300 0.011 0.000 1.193 53 I CB 1.079 39.083 38.000 0.007 0.000 1.345 53 I HN 0.464 nan 8.210 nan 0.000 0.461 54 K N 5.779 126.187 120.400 0.013 0.000 2.164 54 K HA 0.469 4.789 4.320 -0.000 0.000 0.258 54 K C -0.290 176.316 176.600 0.011 0.000 0.951 54 K CA -1.050 55.238 56.287 0.002 0.000 0.844 54 K CB 2.098 34.593 32.500 -0.008 0.000 1.099 54 K HN 0.269 nan 8.250 nan 0.000 0.435 55 K N 4.513 124.912 120.400 -0.001 0.000 2.334 55 K HA 0.290 4.610 4.320 -0.000 0.000 0.265 55 K C -0.806 175.774 176.600 -0.035 0.000 1.039 55 K CA -0.394 55.904 56.287 0.018 0.000 0.920 55 K CB 0.476 32.977 32.500 0.002 0.000 1.160 55 K HN 0.625 nan 8.250 nan 0.000 0.451 56 I N 3.111 123.634 120.570 -0.079 0.000 2.312 56 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 56 I C 0.142 175.999 176.117 -0.434 0.000 1.031 56 I CA -0.286 60.880 61.300 -0.223 0.000 1.293 56 I CB 1.549 39.408 38.000 -0.236 0.000 1.403 56 I HN 0.420 nan 8.210 nan 0.000 0.484 57 S N 5.920 121.404 115.700 -0.361 0.000 2.578 57 S HA 0.628 5.098 4.470 -0.000 0.000 0.283 57 S C -0.565 173.786 174.600 -0.414 0.000 1.195 57 S CA -0.457 57.546 58.200 -0.328 0.000 1.050 57 S CB 1.021 64.160 63.200 -0.100 0.000 1.012 57 S HN 0.226 nan 8.310 nan 0.000 0.511 58 F N 1.826 121.843 119.950 0.112 0.000 2.492 58 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 58 F C -2.301 173.541 175.800 0.070 0.000 1.079 58 F CA -2.657 55.395 58.000 0.088 0.000 0.967 58 F CB 0.308 39.370 39.000 0.103 0.000 1.169 58 F HN 0.273 nan 8.300 nan 0.000 0.472 59 P HA -0.021 nan 4.420 nan 0.000 0.268 59 P C -0.289 177.091 177.300 0.133 0.000 1.204 59 P CA -0.197 62.993 63.100 0.150 0.000 0.768 59 P CB 0.438 32.208 31.700 0.117 0.000 0.842 60 E N 2.718 122.978 120.200 0.099 0.000 2.558 60 E HA 0.024 4.374 4.350 -0.000 0.000 0.255 60 E C 0.924 177.557 176.600 0.056 0.000 0.968 60 E CA 1.345 57.794 56.400 0.080 0.000 0.939 60 E CB -0.386 29.350 29.700 0.061 0.000 0.921 60 E HN 0.767 nan 8.360 nan 0.000 0.477 61 G N 3.787 112.613 108.800 0.043 0.000 2.909 61 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.198 61 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.198 61 G C -0.035 174.852 174.900 -0.021 0.000 1.124 61 G CA -0.081 45.026 45.100 0.011 0.000 0.796 61 G HN 0.477 nan 8.290 nan 0.000 0.489 62 L N 2.907 124.115 121.223 -0.024 0.000 2.456 62 L HA 0.247 4.587 4.340 -0.000 0.000 0.266 62 L C 0.411 177.184 176.870 -0.162 0.000 1.258 62 L CA 0.209 54.984 54.840 -0.109 0.000 0.823 62 L CB -0.269 41.704 42.059 -0.144 0.000 1.100 62 L HN 0.214 nan 8.230 nan 0.000 0.531 63 P HA -0.140 nan 4.420 nan 0.000 0.215 63 P C -0.064 176.963 177.300 -0.455 0.000 1.157 63 P CA 1.498 64.291 63.100 -0.511 0.000 0.863 63 P CB 0.116 31.292 31.700 -0.873 0.000 0.787 64 F N -0.790 119.126 119.950 -0.057 0.000 2.470 64 F HA 0.433 4.960 4.527 -0.000 0.000 0.329 64 F C 1.877 177.846 175.800 0.282 0.000 1.072 64 F CA -1.152 56.893 58.000 0.075 0.000 0.989 64 F CB 1.142 40.184 39.000 0.071 0.000 1.193 64 F HN -0.301 nan 8.300 nan 0.000 0.481 65 K N 0.757 121.467 120.400 0.515 0.000 2.067 65 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 65 K C -0.631 176.260 176.600 0.484 0.000 1.048 65 K CA 1.115 57.678 56.287 0.460 0.000 0.954 65 K CB 0.228 32.954 32.500 0.377 0.000 0.737 65 K HN 0.689 nan 8.250 nan 0.000 0.444 66 Y N -2.743 117.691 120.300 0.223 0.000 2.728 66 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 66 Y C -1.413 174.499 175.900 0.021 0.000 1.234 66 Y CA -1.530 56.542 58.100 -0.047 0.000 1.070 66 Y CB 1.336 39.756 38.460 -0.067 0.000 1.300 66 Y HN -0.269 nan 8.280 nan 0.000 0.467 67 V N 1.174 120.955 119.914 -0.221 0.000 2.950 67 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 67 V C -1.996 174.083 176.094 -0.026 0.000 1.297 67 V CA -1.154 61.001 62.300 -0.241 0.000 0.962 67 V CB 2.337 34.125 31.823 -0.058 0.000 1.081 67 V HN 0.853 nan 8.190 nan 0.000 0.432 68 K N 4.618 125.016 120.400 -0.003 0.000 2.307 68 K HA 0.656 4.976 4.320 -0.000 0.000 0.263 68 K C -1.396 175.227 176.600 0.038 0.000 0.973 68 K CA -0.765 55.553 56.287 0.051 0.000 0.846 68 K CB 1.592 34.145 32.500 0.088 0.000 1.100 68 K HN 0.656 nan 8.250 nan 0.000 0.438 69 D N 1.497 121.938 120.400 0.068 0.000 2.442 69 D HA 0.349 4.989 4.640 -0.000 0.000 0.254 69 D C -0.430 175.927 176.300 0.095 0.000 1.069 69 D CA -0.628 53.451 54.000 0.132 0.000 1.017 69 D CB 1.231 42.183 40.800 0.254 0.000 1.172 69 D HN 0.361 nan 8.370 nan 0.000 0.561 70 R N 0.359 120.929 120.500 0.118 0.000 2.518 70 R HA 0.366 4.706 4.340 -0.000 0.000 0.296 70 R C -1.594 174.739 176.300 0.054 0.000 1.080 70 R CA -0.598 55.536 56.100 0.056 0.000 0.922 70 R CB 0.707 31.013 30.300 0.010 0.000 1.184 70 R HN 0.180 nan 8.270 nan 0.000 0.445 71 V N 5.011 124.946 119.914 0.035 0.000 2.584 71 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 71 V C 0.517 176.578 176.094 -0.055 0.000 1.035 71 V CA 0.707 62.992 62.300 -0.025 0.000 1.172 71 V CB 0.830 32.665 31.823 0.021 0.000 0.896 71 V HN 0.864 nan 8.190 nan 0.000 0.486 72 D N 2.079 122.409 120.400 -0.117 0.000 2.463 72 D HA 0.140 4.780 4.640 -0.000 0.000 0.237 72 D C 0.741 176.991 176.300 -0.084 0.000 1.013 72 D CA 0.489 54.434 54.000 -0.091 0.000 0.910 72 D CB 0.966 41.705 40.800 -0.102 0.000 1.080 72 D HN 0.653 nan 8.370 nan 0.000 0.498 73 E N 0.341 120.469 120.200 -0.121 0.000 2.375 73 E HA 0.328 4.678 4.350 -0.000 0.000 0.280 73 E C -1.871 174.691 176.600 -0.063 0.000 0.972 73 E CA -0.466 55.892 56.400 -0.070 0.000 0.782 73 E CB 2.739 32.408 29.700 -0.053 0.000 1.229 73 E HN -0.281 nan 8.360 nan 0.000 0.439 74 V N 3.735 123.639 119.914 -0.016 0.000 2.501 74 V HA 0.169 4.289 4.120 -0.000 0.000 0.277 74 V C -0.593 175.432 176.094 -0.115 0.000 1.004 74 V CA -0.903 61.405 62.300 0.013 0.000 0.862 74 V CB 1.441 33.266 31.823 0.004 0.000 1.035 74 V HN 0.542 nan 8.190 nan 0.000 0.448 75 D N 3.050 123.423 120.400 -0.045 0.000 2.325 75 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 75 D C 0.887 177.110 176.300 -0.128 0.000 1.196 75 D CA -0.007 53.939 54.000 -0.089 0.000 0.866 75 D CB 0.966 41.717 40.800 -0.082 0.000 1.101 75 D HN 0.534 nan 8.370 nan 0.000 0.476 76 H N 2.176 121.296 119.070 0.083 0.000 2.317 76 H HA -0.099 4.457 4.556 -0.000 0.000 0.304 76 H C 1.960 177.205 175.328 -0.137 0.000 1.067 76 H CA 2.030 58.161 56.048 0.139 0.000 1.352 76 H CB -0.168 29.691 29.762 0.160 0.000 1.398 76 H HN 0.551 nan 8.280 nan 0.000 0.510 77 T N -0.074 114.424 114.554 -0.092 0.000 2.746 77 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 77 T C 1.525 175.767 174.700 -0.762 0.000 1.039 77 T CA 1.306 63.212 62.100 -0.323 0.000 1.142 77 T CB -0.166 68.600 68.868 -0.171 0.000 0.866 77 T HN 0.241 nan 8.240 nan 0.000 0.444 78 N N 0.654 119.002 118.700 -0.587 0.000 2.336 78 N HA 0.139 4.878 4.740 -0.000 0.000 0.189 78 N C -0.411 174.733 175.510 -0.610 0.000 1.113 78 N CA 0.066 52.764 53.050 -0.587 0.000 0.858 78 N CB -0.106 38.225 38.487 -0.260 0.000 0.970 78 N HN 0.403 nan 8.380 nan 0.000 0.471 79 F N 0.314 119.916 119.950 -0.580 0.000 3.093 79 F HA -0.254 4.273 4.527 -0.000 0.000 0.287 79 F C 0.623 176.005 175.800 -0.696 0.000 0.882 79 F CA 0.389 57.589 58.000 -1.334 0.000 1.063 79 F CB -2.360 36.073 39.000 -0.946 0.000 1.097 79 F HN -0.013 nan 8.300 nan 0.000 0.604 80 K N 0.678 120.963 120.400 -0.192 0.000 2.156 80 K HA 0.579 4.899 4.320 -0.000 0.000 0.271 80 K C -1.072 175.674 176.600 0.243 0.000 0.995 80 K CA -0.761 55.558 56.287 0.054 0.000 0.890 80 K CB 1.315 33.824 32.500 0.015 0.000 1.073 80 K HN 0.196 nan 8.250 nan 0.000 0.454 81 Y N 3.489 123.900 120.300 0.185 0.000 2.362 81 Y HA 0.353 4.902 4.550 -0.000 0.000 0.326 81 Y C -1.791 174.242 175.900 0.222 0.000 1.083 81 Y CA -0.806 57.430 58.100 0.227 0.000 1.073 81 Y CB 1.237 39.903 38.460 0.344 0.000 1.211 81 Y HN 0.699 nan 8.280 nan 0.000 0.433 82 N N 4.944 123.467 118.700 -0.294 0.000 2.384 82 N HA 0.623 5.363 4.740 -0.000 0.000 0.301 82 N C -1.668 173.633 175.510 -0.348 0.000 1.133 82 N CA -0.536 52.383 53.050 -0.219 0.000 0.853 82 N CB 1.847 40.261 38.487 -0.121 0.000 1.241 82 N HN 0.642 nan 8.380 nan 0.000 0.502 83 Y N -2.774 117.323 120.300 -0.338 0.000 2.750 83 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 83 Y C -1.724 174.097 175.900 -0.133 0.000 1.252 83 Y CA -1.162 56.781 58.100 -0.262 0.000 1.064 83 Y CB 0.785 39.094 38.460 -0.252 0.000 1.321 83 Y HN 0.386 nan 8.280 nan 0.000 0.451 84 S N 0.904 116.527 115.700 -0.128 0.000 2.571 84 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 84 S C -1.335 173.216 174.600 -0.083 0.000 1.128 84 S CA -0.866 57.201 58.200 -0.220 0.000 0.970 84 S CB 1.767 64.861 63.200 -0.177 0.000 1.039 84 S HN 0.667 nan 8.310 nan 0.000 0.485 85 V N 4.368 124.199 119.914 -0.139 0.000 2.555 85 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 85 V C 1.025 177.062 176.094 -0.096 0.000 1.044 85 V CA -0.033 62.230 62.300 -0.063 0.000 1.026 85 V CB 0.536 32.300 31.823 -0.098 0.000 0.981 85 V HN 0.966 nan 8.190 nan 0.000 0.480 86 I N 0.425 120.955 120.570 -0.068 0.000 4.670 86 I HA 0.576 4.745 4.170 -0.000 0.000 0.339 86 I C 0.323 176.403 176.117 -0.063 0.000 1.310 86 I CA 0.102 61.359 61.300 -0.072 0.000 1.288 86 I CB 0.769 38.736 38.000 -0.055 0.000 1.427 86 I HN 0.618 nan 8.210 nan 0.000 0.494 87 E N 1.437 121.594 120.200 -0.073 0.000 2.375 87 E HA 0.498 4.848 4.350 -0.000 0.000 0.280 87 E C -0.491 175.979 176.600 -0.217 0.000 0.972 87 E CA -0.129 56.227 56.400 -0.073 0.000 0.782 87 E CB 2.377 32.097 29.700 0.033 0.000 1.229 87 E HN 0.405 nan 8.360 nan 0.000 0.439 88 G N 1.174 109.791 108.800 -0.305 0.000 2.797 88 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 88 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 88 G C 0.571 175.068 174.900 -0.672 0.000 1.452 88 G CA 0.036 44.740 45.100 -0.660 0.000 0.986 88 G HN 1.468 nan 8.290 nan 0.000 0.595 89 G N 2.026 110.310 108.800 -0.860 0.000 2.509 89 G HA2 0.002 3.962 3.960 -0.000 0.000 0.256 89 G HA3 0.002 3.962 3.960 -0.000 0.000 0.256 89 G C -0.311 173.749 174.900 -1.399 0.000 1.152 89 G CA 0.876 44.880 45.100 -1.826 0.000 0.951 89 G HN 1.546 nan 8.290 nan 0.000 0.559 90 P HA 0.059 nan 4.420 nan 0.000 0.221 90 P C 1.009 178.221 177.300 -0.147 0.000 1.145 90 P CA 0.979 63.943 63.100 -0.227 0.000 0.795 90 P CB -0.094 31.584 31.700 -0.036 0.000 0.775 91 I N 0.591 121.023 120.570 -0.230 0.000 2.588 91 I HA 0.401 4.571 4.170 -0.000 0.000 0.283 91 I C 1.254 177.309 176.117 -0.103 0.000 1.119 91 I CA 0.624 61.842 61.300 -0.137 0.000 1.419 91 I CB -0.459 37.450 38.000 -0.151 0.000 1.394 91 I HN 0.108 nan 8.210 nan 0.000 0.562 92 G N 4.639 113.409 108.800 -0.049 0.000 2.521 92 G HA2 0.061 4.021 3.960 -0.000 0.000 0.589 92 G HA3 0.061 4.021 3.960 -0.000 0.000 0.589 92 G C -0.297 174.593 174.900 -0.016 0.000 1.501 92 G CA -0.280 44.803 45.100 -0.029 0.000 0.887 92 G HN 0.640 nan 8.290 nan 0.000 0.654 93 D N -0.310 120.085 120.400 -0.009 0.000 4.541 93 D HA -0.379 4.261 4.640 -0.000 0.000 0.209 93 D C 2.410 178.698 176.300 -0.021 0.000 0.584 93 D CA 4.113 58.106 54.000 -0.012 0.000 1.297 93 D CB -1.422 39.365 40.800 -0.022 0.000 0.807 93 D HN 1.544 nan 8.370 nan 0.000 0.433 94 T N -0.093 114.417 114.554 -0.074 0.000 2.746 94 T HA 0.014 4.364 4.350 -0.000 0.000 0.267 94 T C 1.418 176.124 174.700 0.010 0.000 1.039 94 T CA 0.903 62.935 62.100 -0.114 0.000 1.142 94 T CB -0.031 68.653 68.868 -0.305 0.000 0.866 94 T HN 0.315 nan 8.240 nan 0.000 0.444 95 L N 0.979 122.219 121.223 0.028 0.000 2.317 95 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 95 L C 1.018 177.908 176.870 0.034 0.000 1.024 95 L CA -0.549 54.335 54.840 0.073 0.000 0.810 95 L CB 2.106 44.224 42.059 0.098 0.000 1.240 95 L HN 0.184 nan 8.230 nan 0.000 0.427 96 E N 2.710 122.938 120.200 0.047 0.000 2.057 96 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 96 E C -0.351 176.230 176.600 -0.031 0.000 0.959 96 E CA 0.409 56.816 56.400 0.012 0.000 0.828 96 E CB 0.577 30.296 29.700 0.031 0.000 0.800 96 E HN 0.460 nan 8.360 nan 0.000 0.460 97 K N 0.208 120.585 120.400 -0.037 0.000 2.568 97 K HA 0.395 4.715 4.320 -0.000 0.000 0.273 97 K C -1.645 174.884 176.600 -0.119 0.000 0.951 97 K CA -0.543 55.672 56.287 -0.121 0.000 0.854 97 K CB 1.310 33.689 32.500 -0.201 0.000 1.424 97 K HN -0.057 nan 8.250 nan 0.000 0.427 98 I N 2.406 122.859 120.570 -0.194 0.000 2.362 98 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 98 I C -0.528 175.427 176.117 -0.270 0.000 0.994 98 I CA -0.817 60.327 61.300 -0.259 0.000 1.158 98 I CB 2.068 39.784 38.000 -0.472 0.000 1.315 98 I HN 0.588 nan 8.210 nan 0.000 0.451 99 S N 5.987 121.584 115.700 -0.173 0.000 2.585 99 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 99 S C -0.361 174.087 174.600 -0.254 0.000 1.241 99 S CA -0.884 57.189 58.200 -0.212 0.000 1.041 99 S CB 0.899 64.062 63.200 -0.061 0.000 0.987 99 S HN 0.549 nan 8.310 nan 0.000 0.512 100 N N 1.516 119.977 118.700 -0.399 0.000 2.284 100 N HA 0.433 5.173 4.740 -0.000 0.000 0.289 100 N C -1.281 174.127 175.510 -0.171 0.000 1.179 100 N CA -0.642 52.205 53.050 -0.339 0.000 0.774 100 N CB 2.270 40.355 38.487 -0.670 0.000 1.548 100 N HN 0.767 nan 8.380 nan 0.000 0.473 101 E N 1.366 121.577 120.200 0.018 0.000 2.278 101 E HA 0.469 4.819 4.350 -0.000 0.000 0.272 101 E C -1.446 175.282 176.600 0.214 0.000 0.890 101 E CA -0.412 56.054 56.400 0.111 0.000 0.770 101 E CB 1.524 31.264 29.700 0.066 0.000 1.212 101 E HN 0.473 nan 8.360 nan 0.000 0.415 102 I N 4.035 124.801 120.570 0.325 0.000 2.418 102 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 102 I C -0.367 175.930 176.117 0.299 0.000 1.008 102 I CA -0.888 60.617 61.300 0.342 0.000 1.104 102 I CB 1.616 39.891 38.000 0.458 0.000 1.264 102 I HN 0.177 nan 8.210 nan 0.000 0.438 103 K N 7.558 128.086 120.400 0.213 0.000 2.324 103 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 103 K C -1.352 175.339 176.600 0.152 0.000 0.932 103 K CA -0.616 55.767 56.287 0.160 0.000 0.799 103 K CB 2.059 34.624 32.500 0.109 0.000 1.154 103 K HN 0.580 nan 8.250 nan 0.000 0.425 104 I N 4.418 125.074 120.570 0.143 0.000 2.410 104 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 104 I C -0.183 176.014 176.117 0.133 0.000 1.009 104 I CA -1.244 60.123 61.300 0.112 0.000 1.111 104 I CB 1.889 39.933 38.000 0.073 0.000 1.262 104 I HN 0.233 nan 8.210 nan 0.000 0.443 105 V N 3.120 123.090 119.914 0.094 0.000 2.459 105 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 105 V C 0.325 176.459 176.094 0.067 0.000 1.029 105 V CA -0.707 61.652 62.300 0.099 0.000 0.874 105 V CB 1.451 33.318 31.823 0.072 0.000 0.985 105 V HN 0.763 nan 8.190 nan 0.000 0.438 106 A N 4.050 126.922 122.820 0.087 0.000 2.350 106 A HA 0.620 4.940 4.320 -0.000 0.000 0.293 106 A C 0.815 178.427 177.584 0.046 0.000 1.231 106 A CA 0.105 52.177 52.037 0.057 0.000 0.883 106 A CB -0.479 18.571 19.000 0.083 0.000 1.133 106 A HN 1.300 nan 8.150 nan 0.000 0.533 107 T N 1.732 116.304 114.554 0.030 0.000 2.898 107 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 107 T C -1.787 172.927 174.700 0.025 0.000 1.049 107 T CA -1.251 60.864 62.100 0.025 0.000 1.095 107 T CB 0.629 69.508 68.868 0.018 0.000 0.976 107 T HN 0.342 nan 8.240 nan 0.000 0.539 108 P HA -0.141 nan 4.420 nan 0.000 0.217 108 P C 1.190 178.501 177.300 0.019 0.000 1.148 108 P CA 1.078 64.191 63.100 0.022 0.000 0.828 108 P CB -0.041 31.670 31.700 0.019 0.000 0.783 109 D N -2.229 118.181 120.400 0.016 0.000 2.363 109 D HA -0.007 4.633 4.640 -0.000 0.000 0.226 109 D C 1.502 177.810 176.300 0.013 0.000 1.020 109 D CA 1.037 55.045 54.000 0.013 0.000 0.892 109 D CB -0.448 40.358 40.800 0.010 0.000 0.900 109 D HN 0.278 nan 8.370 nan 0.000 0.531 110 G N 0.136 108.946 108.800 0.016 0.000 2.345 110 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 110 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 110 G C 0.837 175.743 174.900 0.010 0.000 1.058 110 G CA 0.220 45.330 45.100 0.016 0.000 0.632 110 G HN 0.735 nan 8.290 nan 0.000 0.508 111 G N 0.253 109.057 108.800 0.006 0.000 2.394 111 G HA2 0.590 4.550 3.960 -0.000 0.000 0.256 111 G HA3 0.590 4.550 3.960 -0.000 0.000 0.256 111 G C 0.538 175.435 174.900 -0.005 0.000 1.504 111 G CA 1.974 47.073 45.100 -0.002 0.000 1.051 111 G HN 2.093 nan 8.290 nan 0.000 0.550 112 S N -2.435 113.259 115.700 -0.010 0.000 2.636 112 S HA 0.591 5.061 4.470 -0.000 0.000 0.266 112 S C -1.209 173.387 174.600 -0.005 0.000 1.147 112 S CA -0.910 57.285 58.200 -0.008 0.000 0.815 112 S CB 1.107 64.289 63.200 -0.029 0.000 1.119 112 S HN 0.785 nan 8.310 nan 0.000 0.470 113 I N 0.495 121.070 120.570 0.008 0.000 2.647 113 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 113 I C -1.678 174.458 176.117 0.033 0.000 1.078 113 I CA -0.980 60.329 61.300 0.016 0.000 1.048 113 I CB 1.875 39.891 38.000 0.026 0.000 1.239 113 I HN 0.442 nan 8.210 nan 0.000 0.421 114 L N 5.955 127.198 121.223 0.033 0.000 2.301 114 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 114 L C -0.084 176.837 176.870 0.085 0.000 1.022 114 L CA -0.290 54.591 54.840 0.068 0.000 0.854 114 L CB 0.762 42.852 42.059 0.052 0.000 1.226 114 L HN 0.446 nan 8.230 nan 0.000 0.429 115 K N 4.008 124.468 120.400 0.099 0.000 2.154 115 K HA 0.687 5.007 4.320 -0.000 0.000 0.264 115 K C -0.616 176.064 176.600 0.132 0.000 1.008 115 K CA -0.332 56.015 56.287 0.100 0.000 0.937 115 K CB 1.536 34.088 32.500 0.087 0.000 1.002 115 K HN 0.407 nan 8.250 nan 0.000 0.469 116 I N 1.707 122.355 120.570 0.130 0.000 2.590 116 I HA 0.054 4.224 4.170 -0.000 0.000 0.283 116 I C -0.633 175.572 176.117 0.146 0.000 1.154 116 I CA -0.373 61.021 61.300 0.156 0.000 1.067 116 I CB 1.976 40.080 38.000 0.173 0.000 1.243 116 I HN 0.562 nan 8.210 nan 0.000 0.451 117 S N 4.472 120.249 115.700 0.129 0.000 2.655 117 S HA 0.436 4.906 4.470 -0.000 0.000 0.265 117 S C 0.322 175.000 174.600 0.129 0.000 1.240 117 S CA -0.588 57.684 58.200 0.119 0.000 0.986 117 S CB 0.651 63.898 63.200 0.079 0.000 0.985 117 S HN 0.625 nan 8.310 nan 0.000 0.562 118 N N 0.674 119.471 118.700 0.162 0.000 2.658 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.238 118 N C -1.842 173.828 175.510 0.267 0.000 1.495 118 N CA -0.278 52.889 53.050 0.195 0.000 0.883 118 N CB 0.619 39.355 38.487 0.415 0.000 1.463 118 N HN 0.262 nan 8.380 nan 0.000 0.531 119 K N 0.927 121.403 120.400 0.126 0.000 2.395 119 K HA 0.073 4.393 4.320 -0.000 0.000 0.283 119 K C -0.496 176.211 176.600 0.178 0.000 1.068 119 K CA 0.394 56.743 56.287 0.103 0.000 1.039 119 K CB -0.325 32.183 32.500 0.014 0.000 0.924 119 K HN 0.164 nan 8.250 nan 0.000 0.468 120 Y N 2.679 122.994 120.300 0.026 0.000 2.518 120 Y HA 0.115 4.665 4.550 -0.000 0.000 0.344 120 Y C -0.029 175.863 175.900 -0.012 0.000 0.982 120 Y CA -0.832 57.330 58.100 0.102 0.000 1.234 120 Y CB 0.141 38.715 38.460 0.190 0.000 1.114 120 Y HN 0.494 nan 8.280 nan 0.000 0.515 121 H N 0.924 120.015 119.070 0.036 0.000 3.086 121 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 121 H C 0.507 175.841 175.328 0.010 0.000 1.092 121 H CA -0.420 55.609 56.048 -0.031 0.000 1.487 121 H CB -0.017 29.712 29.762 -0.055 0.000 1.514 121 H HN 0.553 nan 8.280 nan 0.000 0.497 122 T N 0.549 115.128 114.554 0.041 0.000 2.927 122 T HA 0.283 4.633 4.350 -0.000 0.000 0.281 122 T C 0.380 175.113 174.700 0.055 0.000 0.998 122 T CA -1.391 60.761 62.100 0.087 0.000 1.019 122 T CB 1.398 70.354 68.868 0.147 0.000 1.061 122 T HN 0.231 nan 8.240 nan 0.000 0.518 123 K N 1.526 121.974 120.400 0.079 0.000 2.363 123 K HA 0.304 4.624 4.320 -0.000 0.000 0.289 123 K C 1.550 178.193 176.600 0.071 0.000 1.063 123 K CA 1.225 57.551 56.287 0.065 0.000 0.967 123 K CB 0.031 32.569 32.500 0.064 0.000 0.987 123 K HN 1.040 nan 8.250 nan 0.000 0.473 124 G N 4.683 113.505 108.800 0.035 0.000 4.862 124 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.344 124 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.344 124 G C 0.530 175.444 174.900 0.024 0.000 1.365 124 G CA 0.985 46.100 45.100 0.026 0.000 1.066 124 G HN 0.652 nan 8.290 nan 0.000 0.808 125 D N -1.833 118.613 120.400 0.077 0.000 2.825 125 D HA 0.179 4.819 4.640 -0.000 0.000 0.294 125 D C 0.229 176.649 176.300 0.201 0.000 1.651 125 D CA -0.138 53.932 54.000 0.117 0.000 0.847 125 D CB -0.015 40.836 40.800 0.085 0.000 1.389 125 D HN 0.532 nan 8.370 nan 0.000 0.426 126 H N 0.908 120.051 119.070 0.121 0.000 2.801 126 H HA 0.174 4.730 4.556 -0.000 0.000 0.377 126 H C 0.236 175.682 175.328 0.197 0.000 1.304 126 H CA 0.753 56.874 56.048 0.121 0.000 1.451 126 H CB 0.926 30.744 29.762 0.093 0.000 1.474 126 H HN 0.077 nan 8.280 nan 0.000 0.620 127 E N 1.038 121.511 120.200 0.456 0.000 2.250 127 E HA 0.167 4.517 4.350 -0.000 0.000 0.265 127 E C -0.482 176.280 176.600 0.270 0.000 1.033 127 E CA -0.951 55.613 56.400 0.273 0.000 0.888 127 E CB 1.823 31.542 29.700 0.031 0.000 1.151 127 E HN 0.290 nan 8.360 nan 0.000 0.412 128 V N 3.172 123.148 119.914 0.104 0.000 2.352 128 V HA 0.026 4.146 4.120 -0.000 0.000 0.253 128 V C 0.270 176.353 176.094 -0.019 0.000 1.083 128 V CA -0.406 61.923 62.300 0.047 0.000 0.993 128 V CB -0.203 31.630 31.823 0.016 0.000 1.111 128 V HN 0.389 nan 8.190 nan 0.000 0.490 129 K N 4.191 124.603 120.400 0.020 0.000 2.405 129 K HA 0.113 4.433 4.320 -0.000 0.000 0.276 129 K C 1.421 177.982 176.600 -0.064 0.000 1.099 129 K CA 0.583 56.869 56.287 -0.001 0.000 1.120 129 K CB 0.233 32.750 32.500 0.028 0.000 0.877 129 K HN 0.756 nan 8.250 nan 0.000 0.472 130 A N 3.612 126.375 122.820 -0.095 0.000 2.159 130 A HA -0.285 4.035 4.320 -0.000 0.000 0.222 130 A C 1.886 179.403 177.584 -0.112 0.000 1.163 130 A CA 1.896 53.845 52.037 -0.146 0.000 0.664 130 A CB -0.395 18.532 19.000 -0.121 0.000 0.803 130 A HN 0.802 nan 8.150 nan 0.000 0.470 131 E N -0.226 119.936 120.200 -0.062 0.000 2.021 131 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 131 E C 2.320 178.906 176.600 -0.023 0.000 1.015 131 E CA 1.749 58.127 56.400 -0.037 0.000 0.824 131 E CB -0.247 29.446 29.700 -0.011 0.000 0.762 131 E HN 0.605 nan 8.360 nan 0.000 0.454 132 Q N -0.150 119.658 119.800 0.012 0.000 2.002 132 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 132 Q C 2.373 178.400 176.000 0.045 0.000 0.988 132 Q CA 1.680 57.535 55.803 0.087 0.000 0.843 132 Q CB -0.834 28.029 28.738 0.209 0.000 0.908 132 Q HN 0.282 nan 8.270 nan 0.000 0.420 133 V N 1.552 121.403 119.914 -0.105 0.000 2.527 133 V HA -0.291 3.829 4.120 -0.000 0.000 0.255 133 V C 2.339 178.367 176.094 -0.108 0.000 1.081 133 V CA 2.132 64.314 62.300 -0.197 0.000 1.092 133 V CB -0.726 30.746 31.823 -0.585 0.000 0.673 133 V HN 0.337 nan 8.190 nan 0.000 0.470 134 K N 0.411 120.760 120.400 -0.086 0.000 1.980 134 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 134 K C 2.353 178.939 176.600 -0.023 0.000 1.043 134 K CA 1.298 57.548 56.287 -0.060 0.000 0.938 134 K CB -0.398 32.065 32.500 -0.062 0.000 0.724 134 K HN 0.377 nan 8.250 nan 0.000 0.438 135 A N 0.969 123.784 122.820 -0.008 0.000 1.865 135 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 135 A C 2.175 179.776 177.584 0.029 0.000 1.191 135 A CA 2.327 54.363 52.037 -0.002 0.000 0.623 135 A CB -0.986 18.013 19.000 -0.002 0.000 0.826 135 A HN 0.426 nan 8.150 nan 0.000 0.444 136 S N -0.287 115.459 115.700 0.077 0.000 2.407 136 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 136 S C 1.997 176.648 174.600 0.085 0.000 1.036 136 S CA 1.616 59.882 58.200 0.110 0.000 1.013 136 S CB -0.208 63.105 63.200 0.189 0.000 0.820 136 S HN 0.494 nan 8.310 nan 0.000 0.476 137 K N 0.886 121.318 120.400 0.053 0.000 2.076 137 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 137 K C 2.060 178.673 176.600 0.022 0.000 1.051 137 K CA 0.982 57.292 56.287 0.038 0.000 0.949 137 K CB -0.159 32.347 32.500 0.009 0.000 0.726 137 K HN 0.492 nan 8.250 nan 0.000 0.443 138 E N 0.271 120.475 120.200 0.006 0.000 2.076 138 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 138 E C 1.903 178.500 176.600 -0.006 0.000 0.979 138 E CA 0.655 57.051 56.400 -0.007 0.000 0.807 138 E CB -0.116 29.572 29.700 -0.020 0.000 0.761 138 E HN 0.044 nan 8.360 nan 0.000 0.454 139 M N 1.037 120.635 119.600 -0.003 0.000 2.180 139 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 139 M C 2.174 178.476 176.300 0.002 0.000 1.071 139 M CA 2.350 57.644 55.300 -0.009 0.000 1.096 139 M CB -1.066 31.538 32.600 0.007 0.000 1.276 139 M HN 0.109 nan 8.290 nan 0.000 0.426 140 G N -1.556 107.270 108.800 0.043 0.000 2.501 140 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 140 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 140 G C 1.371 176.300 174.900 0.048 0.000 1.114 140 G CA 1.262 46.413 45.100 0.085 0.000 0.757 140 G HN 0.584 nan 8.290 nan 0.000 0.559 141 E N 0.875 121.085 120.200 0.016 0.000 2.006 141 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 141 E C 2.873 179.457 176.600 -0.026 0.000 0.993 141 E CA 2.040 58.433 56.400 -0.012 0.000 0.808 141 E CB -0.753 28.942 29.700 -0.009 0.000 0.764 141 E HN 0.342 nan 8.360 nan 0.000 0.449 142 T N -0.146 114.398 114.554 -0.017 0.000 2.624 142 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 142 T C 2.064 176.760 174.700 -0.007 0.000 1.041 142 T CA 2.024 64.116 62.100 -0.012 0.000 1.159 142 T CB -0.783 68.079 68.868 -0.009 0.000 0.863 142 T HN 0.193 nan 8.240 nan 0.000 0.434 143 L N 0.378 121.594 121.223 -0.011 0.000 1.978 143 L HA -0.078 4.262 4.340 -0.000 0.000 0.218 143 L C 2.811 179.724 176.870 0.072 0.000 1.075 143 L CA 1.793 56.648 54.840 0.025 0.000 0.767 143 L CB -1.025 40.986 42.059 -0.080 0.000 0.890 143 L HN 0.310 nan 8.230 nan 0.000 0.434 144 L N -0.050 121.095 121.223 -0.130 0.000 2.081 144 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 144 L C 2.643 179.394 176.870 -0.199 0.000 1.080 144 L CA 1.732 56.289 54.840 -0.471 0.000 0.754 144 L CB -0.596 41.154 42.059 -0.515 0.000 0.893 144 L HN 0.057 nan 8.230 nan 0.000 0.433 145 R N 0.193 120.639 120.500 -0.092 0.000 2.070 145 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 145 R C 2.370 178.679 176.300 0.014 0.000 1.138 145 R CA 1.715 57.793 56.100 -0.037 0.000 0.936 145 R CB -1.426 28.862 30.300 -0.020 0.000 0.839 145 R HN 0.504 nan 8.270 nan 0.000 0.429 146 A N -0.030 122.818 122.820 0.047 0.000 1.997 146 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 146 A C 2.311 179.972 177.584 0.129 0.000 1.172 146 A CA 2.027 54.122 52.037 0.095 0.000 0.645 146 A CB -0.725 18.342 19.000 0.111 0.000 0.813 146 A HN 0.158 nan 8.150 nan 0.000 0.454 147 V N -0.634 119.351 119.914 0.119 0.000 2.488 147 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 147 V C 2.339 178.481 176.094 0.081 0.000 1.046 147 V CA 1.847 64.211 62.300 0.108 0.000 1.053 147 V CB -0.639 31.279 31.823 0.158 0.000 0.679 147 V HN 0.619 nan 8.190 nan 0.000 0.458 148 E N 0.797 121.011 120.200 0.023 0.000 2.058 148 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 148 E C 2.396 179.037 176.600 0.067 0.000 0.997 148 E CA 1.939 58.348 56.400 0.015 0.000 0.801 148 E CB -0.223 29.464 29.700 -0.023 0.000 0.746 148 E HN 0.751 nan 8.360 nan 0.000 0.450 149 S N 0.591 116.340 115.700 0.080 0.000 2.354 149 S HA -0.296 4.174 4.470 -0.000 0.000 0.219 149 S C 2.054 176.742 174.600 0.147 0.000 1.035 149 S CA 1.461 59.718 58.200 0.095 0.000 1.037 149 S CB -1.150 62.105 63.200 0.092 0.000 0.956 149 S HN 0.445 nan 8.310 nan 0.000 0.428 150 Y N 2.401 122.736 120.300 0.057 0.000 2.040 150 Y HA -0.218 4.332 4.550 -0.000 0.000 0.275 150 Y C 2.367 178.326 175.900 0.098 0.000 1.171 150 Y CA 2.020 60.147 58.100 0.046 0.000 1.123 150 Y CB -0.573 37.854 38.460 -0.056 0.000 0.963 150 Y HN 0.227 nan 8.280 nan 0.000 0.493 151 L N -0.373 121.080 121.223 0.383 0.000 2.089 151 L HA -0.317 4.023 4.340 -0.000 0.000 0.213 151 L C 2.478 179.456 176.870 0.180 0.000 1.079 151 L CA 1.520 56.530 54.840 0.284 0.000 0.758 151 L CB -0.581 41.562 42.059 0.140 0.000 0.891 151 L HN 0.407 nan 8.230 nan 0.000 0.433 152 L N -0.913 120.386 121.223 0.126 0.000 2.005 152 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 152 L C 2.771 179.673 176.870 0.053 0.000 1.072 152 L CA 1.235 56.120 54.840 0.075 0.000 0.744 152 L CB -0.632 41.457 42.059 0.050 0.000 0.895 152 L HN 0.222 nan 8.230 nan 0.000 0.433 153 A N -1.052 121.806 122.820 0.063 0.000 2.070 153 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 153 A C 0.573 178.015 177.584 -0.237 0.000 1.159 153 A CA 1.283 53.289 52.037 -0.051 0.000 0.656 153 A CB -0.717 18.265 19.000 -0.030 0.000 0.800 153 A HN 0.555 nan 8.150 nan 0.000 0.453 154 H N -0.850 118.118 119.070 -0.170 0.000 2.429 154 H HA 0.279 4.835 4.556 -0.000 0.000 0.237 154 H C 1.380 176.707 175.328 -0.002 0.000 1.378 154 H CA -0.080 55.892 56.048 -0.127 0.000 1.170 154 H CB 0.038 29.647 29.762 -0.256 0.000 1.671 154 H HN 0.418 nan 8.280 nan 0.000 0.541 155 S N -0.222 115.519 115.700 0.068 0.000 2.444 155 S HA -0.312 4.158 4.470 -0.000 0.000 0.244 155 S C 1.424 176.071 174.600 0.078 0.000 1.025 155 S CA 1.917 60.158 58.200 0.068 0.000 0.995 155 S CB -0.154 63.061 63.200 0.024 0.000 0.781 155 S HN 0.693 nan 8.310 nan 0.000 0.496 156 D N 1.775 122.218 120.400 0.072 0.000 2.349 156 D HA 0.443 5.083 4.640 -0.000 0.000 0.215 156 D C 0.803 177.144 176.300 0.069 0.000 1.016 156 D CA 0.419 54.453 54.000 0.057 0.000 0.870 156 D CB -0.263 40.555 40.800 0.030 0.000 0.917 156 D HN 0.609 nan 8.370 nan 0.000 0.524 157 A N 0.054 122.953 122.820 0.131 0.000 2.366 157 A HA 0.284 4.604 4.320 -0.000 0.000 0.250 157 A C -0.235 177.442 177.584 0.154 0.000 1.099 157 A CA -0.521 51.591 52.037 0.124 0.000 0.794 157 A CB -0.520 18.699 19.000 0.365 0.000 1.056 157 A HN 0.280 nan 8.150 nan 0.000 0.499 158 Y N 0.499 120.831 120.300 0.053 0.000 2.953 158 Y HA -0.275 4.275 4.550 -0.000 0.000 0.216 158 Y C 0.929 176.848 175.900 0.032 0.000 1.125 158 Y CA 1.622 59.737 58.100 0.025 0.000 0.882 158 Y CB -1.518 36.949 38.460 0.011 0.000 1.148 158 Y HN 0.945 nan 8.280 nan 0.000 0.479 159 N N 0.000 118.746 118.700 0.076 0.000 1.763 159 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 159 N CA 0.000 53.092 53.050 0.070 0.000 0.885 159 N CB 0.000 38.543 38.487 0.094 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667