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 1r0b_1_G DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.399 55.300 0.165 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 T N 0.450 115.067 114.554 0.105 0.000 3.097 2 T HA 0.315 4.655 4.350 -0.016 0.000 0.332 2 T C -1.592 173.193 174.700 0.141 0.000 1.269 2 T CA -0.555 61.604 62.100 0.099 0.000 1.076 2 T CB 1.419 70.329 68.868 0.069 0.000 1.209 2 T HN 0.690 nan 8.240 nan 0.000 0.474 3 H N 2.086 121.167 119.070 0.018 0.000 2.565 3 H HA 0.290 4.836 4.556 -0.016 0.000 0.231 3 H C -0.490 174.846 175.328 0.013 0.000 1.692 3 H CA -0.610 55.447 56.048 0.014 0.000 1.269 3 H CB -0.143 29.625 29.762 0.010 0.000 1.615 3 H HN 0.362 nan 8.280 nan 0.000 0.554 4 D N 3.313 123.675 120.400 -0.064 0.000 2.348 4 D HA -0.007 4.623 4.640 -0.016 0.000 0.259 4 D C 0.200 176.423 176.300 -0.129 0.000 1.296 4 D CA 0.211 54.173 54.000 -0.064 0.000 0.931 4 D CB 0.250 41.035 40.800 -0.025 0.000 1.067 4 D HN 0.599 nan 8.370 nan 0.000 0.503 5 N N 1.808 120.446 118.700 -0.103 0.000 2.925 5 N HA -0.225 4.505 4.740 -0.016 0.000 0.244 5 N C -0.144 175.277 175.510 -0.147 0.000 1.000 5 N CA 0.770 53.763 53.050 -0.094 0.000 0.895 5 N CB -1.290 37.159 38.487 -0.063 0.000 1.119 5 N HN 0.657 nan 8.380 nan 0.000 0.569 6 K N -0.568 119.641 120.400 -0.318 0.000 4.868 6 K HA -0.227 4.083 4.320 -0.016 0.000 0.314 6 K C -1.243 175.253 176.600 -0.174 0.000 0.932 6 K CA 0.611 56.708 56.287 -0.318 0.000 0.998 6 K CB -1.022 31.513 32.500 0.058 0.000 1.704 6 K HN 0.314 nan 8.250 nan 0.000 0.426 7 L N 2.894 123.961 121.223 -0.260 0.000 2.356 7 L HA 0.308 4.638 4.340 -0.016 0.000 0.277 7 L C -0.182 176.691 176.870 0.005 0.000 0.996 7 L CA -0.199 54.591 54.840 -0.084 0.000 0.822 7 L CB 1.706 43.708 42.059 -0.095 0.000 1.256 7 L HN 0.344 nan 8.230 nan 0.000 0.413 8 Q N 3.322 123.154 119.800 0.052 0.000 2.780 8 Q HA 0.457 4.787 4.340 -0.016 0.000 0.234 8 Q C -1.099 174.931 176.000 0.050 0.000 1.355 8 Q CA 0.266 56.118 55.803 0.080 0.000 0.919 8 Q CB -0.296 28.477 28.738 0.058 0.000 1.645 8 Q HN 0.570 nan 8.270 nan 0.000 0.568 9 V N 0.501 120.450 119.914 0.057 0.000 3.109 9 V HA 0.603 4.714 4.120 -0.016 0.000 0.311 9 V C -0.602 175.524 176.094 0.054 0.000 1.389 9 V CA -1.102 61.218 62.300 0.035 0.000 1.034 9 V CB 2.056 33.884 31.823 0.008 0.000 1.105 9 V HN 0.504 nan 8.190 nan 0.000 0.477 10 E N -0.935 119.289 120.200 0.040 0.000 2.433 10 E HA 0.816 5.156 4.350 -0.016 0.000 0.273 10 E C -1.230 175.397 176.600 0.046 0.000 0.950 10 E CA -0.341 56.089 56.400 0.051 0.000 0.796 10 E CB 2.518 32.244 29.700 0.043 0.000 1.330 10 E HN 1.050 nan 8.360 nan 0.000 0.455 11 A N 1.179 124.034 122.820 0.059 0.000 2.564 11 A HA 0.865 5.175 4.320 -0.016 0.000 0.288 11 A C -1.166 176.447 177.584 0.048 0.000 1.164 11 A CA -0.563 51.505 52.037 0.051 0.000 0.712 11 A CB 0.919 19.962 19.000 0.071 0.000 1.303 11 A HN 0.550 nan 8.150 nan 0.000 0.418 12 I N -1.297 119.271 120.570 -0.002 0.000 3.511 12 I HA 0.411 4.571 4.170 -0.016 0.000 0.314 12 I C -0.997 174.945 176.117 -0.292 0.000 1.231 12 I CA -1.023 60.225 61.300 -0.085 0.000 0.989 12 I CB 2.224 40.181 38.000 -0.071 0.000 1.331 12 I HN 0.787 nan 8.210 nan 0.000 0.465 13 K N 0.661 120.777 120.400 -0.472 0.000 2.316 13 K HA 0.657 4.968 4.320 -0.016 0.000 0.251 13 K C -0.504 175.921 176.600 -0.291 0.000 0.934 13 K CA -0.726 55.204 56.287 -0.594 0.000 0.802 13 K CB 2.112 33.918 32.500 -1.156 0.000 1.171 13 K HN 0.513 nan 8.250 nan 0.000 0.426 14 R N 0.090 120.462 120.500 -0.214 0.000 3.423 14 R HA -0.133 4.197 4.340 -0.016 0.000 0.271 14 R C -0.855 175.399 176.300 -0.076 0.000 1.093 14 R CA 0.883 56.903 56.100 -0.134 0.000 0.730 14 R CB -1.579 28.654 30.300 -0.111 0.000 1.190 14 R HN 1.040 nan 8.270 nan 0.000 0.437 15 G N 0.396 109.162 108.800 -0.056 0.000 2.575 15 G HA2 0.253 4.204 3.960 -0.016 0.000 0.279 15 G HA3 0.253 4.204 3.960 -0.016 0.000 0.279 15 G C -0.166 174.766 174.900 0.054 0.000 1.460 15 G CA 0.190 45.297 45.100 0.012 0.000 1.214 15 G HN 0.110 nan 8.290 nan 0.000 0.582 16 T N 0.015 114.669 114.554 0.167 0.000 2.923 16 T HA 0.181 4.521 4.350 -0.016 0.000 0.320 16 T C 0.233 174.992 174.700 0.098 0.000 1.074 16 T CA 0.465 62.696 62.100 0.219 0.000 1.131 16 T CB 0.360 69.451 68.868 0.372 0.000 1.058 16 T HN 0.773 nan 8.240 nan 0.000 0.535 17 V N 7.221 127.183 119.914 0.081 0.000 2.327 17 V HA 0.309 4.420 4.120 -0.016 0.000 0.272 17 V C 0.524 176.640 176.094 0.036 0.000 1.019 17 V CA -0.718 61.607 62.300 0.042 0.000 0.814 17 V CB 0.886 32.729 31.823 0.032 0.000 1.040 17 V HN 0.879 nan 8.190 nan 0.000 0.440 18 I N 3.816 124.395 120.570 0.015 0.000 2.800 18 I HA -0.027 4.133 4.170 -0.016 0.000 0.309 18 I C 1.463 177.591 176.117 0.018 0.000 1.182 18 I CA 0.242 61.548 61.300 0.009 0.000 1.794 18 I CB -0.207 37.776 38.000 -0.028 0.000 1.548 18 I HN 0.603 nan 8.210 nan 0.000 0.850 19 D N 3.035 123.468 120.400 0.054 0.000 2.103 19 D HA -0.169 4.461 4.640 -0.016 0.000 0.190 19 D C 0.513 176.765 176.300 -0.079 0.000 0.997 19 D CA 1.793 55.809 54.000 0.027 0.000 0.833 19 D CB 0.056 40.954 40.800 0.163 0.000 0.961 19 D HN 0.511 nan 8.370 nan 0.000 0.447 20 H N -1.139 117.926 119.070 -0.008 0.000 2.476 20 H HA 0.552 5.098 4.556 -0.017 0.000 0.328 20 H C -0.406 174.917 175.328 -0.007 0.000 1.073 20 H CA -0.316 55.728 56.048 -0.006 0.000 1.229 20 H CB 1.224 30.983 29.762 -0.006 0.000 1.432 20 H HN -0.074 nan 8.280 nan 0.000 0.477 21 I N 4.555 125.166 120.570 0.068 0.000 2.534 21 I HA 0.263 4.423 4.170 -0.016 0.000 0.286 21 I C -2.615 173.527 176.117 0.041 0.000 1.094 21 I CA -2.204 59.124 61.300 0.047 0.000 1.055 21 I CB 2.461 40.474 38.000 0.022 0.000 1.225 21 I HN 0.349 nan 8.210 nan 0.000 0.435 22 P HA 0.040 nan 4.420 nan 0.000 0.264 22 P C 0.012 177.336 177.300 0.040 0.000 1.193 22 P CA -0.000 63.125 63.100 0.041 0.000 0.763 22 P CB 0.564 32.288 31.700 0.040 0.000 0.810 23 A N 4.076 126.916 122.820 0.034 0.000 2.613 23 A HA -0.096 4.214 4.320 -0.016 0.000 0.230 23 A C 0.946 178.558 177.584 0.047 0.000 1.051 23 A CA 0.500 52.558 52.037 0.035 0.000 0.754 23 A CB -0.434 18.582 19.000 0.027 0.000 0.979 23 A HN 0.685 nan 8.150 nan 0.000 0.510 24 Q N -0.918 118.916 119.800 0.057 0.000 2.416 24 Q HA -0.213 4.117 4.340 -0.016 0.000 0.235 24 Q C 0.603 176.652 176.000 0.081 0.000 0.773 24 Q CA 1.908 57.757 55.803 0.077 0.000 1.286 24 Q CB -2.100 26.677 28.738 0.065 0.000 1.556 24 Q HN 0.856 nan 8.270 nan 0.000 0.650 25 I N -2.045 118.566 120.570 0.070 0.000 4.312 25 I HA 0.068 4.228 4.170 -0.016 0.000 0.324 25 I C 2.112 178.259 176.117 0.049 0.000 1.298 25 I CA 0.671 62.002 61.300 0.053 0.000 1.231 25 I CB 0.045 38.081 38.000 0.061 0.000 1.152 25 I HN 0.216 nan 8.210 nan 0.000 0.421 26 G N 1.939 110.782 108.800 0.072 0.000 2.514 26 G HA2 -0.346 3.605 3.960 -0.016 0.000 0.217 26 G HA3 -0.346 3.605 3.960 -0.016 0.000 0.217 26 G C 1.506 176.485 174.900 0.132 0.000 1.198 26 G CA 0.871 46.018 45.100 0.079 0.000 0.780 26 G HN 0.308 nan 8.290 nan 0.000 0.565 27 F N 1.652 121.597 119.950 -0.008 0.000 2.171 27 F HA 0.059 4.576 4.527 -0.017 0.000 0.300 27 F C 2.496 178.288 175.800 -0.012 0.000 1.090 27 F CA 1.755 59.750 58.000 -0.008 0.000 1.293 27 F CB -0.302 38.692 39.000 -0.010 0.000 1.013 27 F HN 0.140 nan 8.300 nan 0.000 0.486 28 K N 0.235 120.568 120.400 -0.112 0.000 2.097 28 K HA -0.131 4.179 4.320 -0.016 0.000 0.206 28 K C 2.120 178.617 176.600 -0.171 0.000 1.049 28 K CA 1.467 57.604 56.287 -0.250 0.000 0.933 28 K CB -0.297 32.103 32.500 -0.166 0.000 0.717 28 K HN 0.362 nan 8.250 nan 0.000 0.442 29 L N 0.886 122.078 121.223 -0.052 0.000 2.376 29 L HA -0.112 4.219 4.340 -0.016 0.000 0.219 29 L C 1.941 178.863 176.870 0.087 0.000 1.133 29 L CA 0.380 55.243 54.840 0.038 0.000 0.816 29 L CB -0.117 41.916 42.059 -0.042 0.000 0.933 29 L HN 0.215 nan 8.230 nan 0.000 0.449 30 L N -1.158 120.069 121.223 0.007 0.000 2.062 30 L HA -0.089 4.241 4.340 -0.016 0.000 0.202 30 L C 2.824 179.682 176.870 -0.020 0.000 1.079 30 L CA 1.254 56.110 54.840 0.027 0.000 0.755 30 L CB -0.788 41.319 42.059 0.080 0.000 0.913 30 L HN 0.264 nan 8.230 nan 0.000 0.445 31 S N 0.583 116.172 115.700 -0.185 0.000 2.383 31 S HA -0.213 4.247 4.470 -0.016 0.000 0.229 31 S C 1.939 176.435 174.600 -0.173 0.000 1.030 31 S CA 1.293 59.368 58.200 -0.209 0.000 1.002 31 S CB -0.778 62.171 63.200 -0.419 0.000 0.829 31 S HN 0.288 nan 8.310 nan 0.000 0.467 32 L N 0.286 121.395 121.223 -0.191 0.000 2.093 32 L HA 0.306 4.636 4.340 -0.016 0.000 0.208 32 L C 1.088 177.730 176.870 -0.379 0.000 1.085 32 L CA 1.496 56.160 54.840 -0.293 0.000 0.755 32 L CB -0.807 41.035 42.059 -0.361 0.000 0.904 32 L HN 0.319 nan 8.230 nan 0.000 0.435 33 F N 0.352 120.235 119.950 -0.112 0.000 2.750 33 F HA 0.294 4.813 4.527 -0.013 0.000 0.297 33 F C 0.880 176.647 175.800 -0.055 0.000 1.138 33 F CA -0.662 57.295 58.000 -0.072 0.000 1.346 33 F CB -0.603 38.359 39.000 -0.064 0.000 0.965 33 F HN -0.075 nan 8.300 nan 0.000 0.514 34 K N 0.503 120.930 120.400 0.045 0.000 3.333 34 K HA -0.249 4.061 4.320 -0.016 0.000 0.267 34 K C 0.913 177.545 176.600 0.054 0.000 0.863 34 K CA 0.158 56.462 56.287 0.027 0.000 0.646 34 K CB -1.557 30.943 32.500 -0.000 0.000 1.499 34 K HN 0.481 nan 8.250 nan 0.000 0.461 35 L N -0.856 120.412 121.223 0.074 0.000 2.156 35 L HA -0.158 4.173 4.340 -0.016 0.000 0.208 35 L C 2.759 179.654 176.870 0.041 0.000 1.095 35 L CA 1.837 56.711 54.840 0.056 0.000 0.770 35 L CB -0.481 41.606 42.059 0.047 0.000 0.914 35 L HN 0.470 nan 8.230 nan 0.000 0.439 36 T N -0.945 113.636 114.554 0.044 0.000 2.788 36 T HA -0.179 4.161 4.350 -0.016 0.000 0.268 36 T C 1.779 176.498 174.700 0.032 0.000 1.044 36 T CA 1.158 63.283 62.100 0.042 0.000 1.139 36 T CB -0.156 68.744 68.868 0.054 0.000 0.867 36 T HN 0.276 nan 8.240 nan 0.000 0.454 37 E N 1.586 121.803 120.200 0.028 0.000 2.253 37 E HA -0.117 4.223 4.350 -0.016 0.000 0.202 37 E C 1.645 178.257 176.600 0.020 0.000 1.014 37 E CA 1.494 57.907 56.400 0.021 0.000 0.823 37 E CB -0.894 28.816 29.700 0.017 0.000 0.736 37 E HN 0.848 nan 8.360 nan 0.000 0.478 38 T N -1.013 113.555 114.554 0.022 0.000 2.801 38 T HA 0.123 4.463 4.350 -0.016 0.000 0.324 38 T C 0.574 175.285 174.700 0.019 0.000 1.088 38 T CA -0.448 61.664 62.100 0.020 0.000 0.975 38 T CB 0.736 69.616 68.868 0.021 0.000 1.316 38 T HN -0.212 nan 8.240 nan 0.000 0.533 39 D N 0.646 121.056 120.400 0.017 0.000 2.788 39 D HA 0.199 4.829 4.640 -0.016 0.000 0.289 39 D C 0.043 176.352 176.300 0.015 0.000 1.340 39 D CA -0.309 53.701 54.000 0.015 0.000 0.831 39 D CB 0.534 41.342 40.800 0.013 0.000 1.103 39 D HN 0.357 nan 8.370 nan 0.000 0.476 40 Q N 0.287 120.096 119.800 0.016 0.000 2.180 40 Q HA 0.288 4.619 4.340 -0.016 0.000 0.241 40 Q C 0.439 176.447 176.000 0.014 0.000 0.970 40 Q CA -0.479 55.333 55.803 0.015 0.000 0.919 40 Q CB 1.729 30.477 28.738 0.016 0.000 1.222 40 Q HN 0.043 nan 8.270 nan 0.000 0.482 41 R N 1.589 122.096 120.500 0.011 0.000 3.701 41 R HA 0.253 4.583 4.340 -0.016 0.000 0.210 41 R C -0.275 176.031 176.300 0.011 0.000 1.598 41 R CA -0.068 56.038 56.100 0.010 0.000 1.427 41 R CB -0.850 29.455 30.300 0.007 0.000 1.339 41 R HN 0.462 nan 8.270 nan 0.000 0.720 42 I N 1.795 122.374 120.570 0.014 0.000 2.575 42 I HA 0.084 4.244 4.170 -0.016 0.000 0.285 42 I C 0.400 176.527 176.117 0.015 0.000 1.085 42 I CA 0.260 61.570 61.300 0.016 0.000 1.403 42 I CB 1.569 39.582 38.000 0.021 0.000 1.409 42 I HN 0.328 nan 8.210 nan 0.000 0.557 43 T N 6.546 121.109 114.554 0.014 0.000 2.908 43 T HA 0.730 5.071 4.350 -0.016 0.000 0.290 43 T C -0.365 174.342 174.700 0.013 0.000 1.034 43 T CA -0.485 61.622 62.100 0.013 0.000 1.010 43 T CB 1.786 70.660 68.868 0.011 0.000 1.068 43 T HN 0.299 nan 8.240 nan 0.000 0.481 44 I N 1.033 121.610 120.570 0.011 0.000 2.644 44 I HA 0.566 4.726 4.170 -0.016 0.000 0.291 44 I C -0.046 176.073 176.117 0.004 0.000 1.180 44 I CA -0.921 60.387 61.300 0.012 0.000 1.040 44 I CB 2.409 40.423 38.000 0.023 0.000 1.255 44 I HN 0.789 nan 8.210 nan 0.000 0.422 45 G N 6.986 115.786 108.800 -0.001 0.000 2.574 45 G HA2 0.733 4.683 3.960 -0.016 0.000 0.306 45 G HA3 0.733 4.683 3.960 -0.016 0.000 0.306 45 G C -1.069 173.827 174.900 -0.007 0.000 1.334 45 G CA -0.388 44.706 45.100 -0.009 0.000 0.954 45 G HN 0.406 nan 8.290 nan 0.000 0.500 46 L N 2.186 123.404 121.223 -0.008 0.000 2.325 46 L HA 0.389 4.719 4.340 -0.016 0.000 0.281 46 L C -0.156 176.709 176.870 -0.008 0.000 1.004 46 L CA -1.050 53.788 54.840 -0.003 0.000 0.823 46 L CB 1.669 43.724 42.059 -0.006 0.000 1.236 46 L HN 0.587 nan 8.230 nan 0.000 0.415 47 N N 1.866 120.563 118.700 -0.005 0.000 2.783 47 N HA -0.176 4.554 4.740 -0.016 0.000 0.247 47 N C -0.763 174.739 175.510 -0.013 0.000 1.089 47 N CA 0.565 53.611 53.050 -0.006 0.000 0.690 47 N CB -1.332 37.153 38.487 -0.005 0.000 0.991 47 N HN 0.508 nan 8.380 nan 0.000 0.552 48 L N 0.514 121.725 121.223 -0.021 0.000 2.407 48 L HA 0.216 4.547 4.340 -0.016 0.000 0.282 48 L C -1.651 175.200 176.870 -0.030 0.000 1.110 48 L CA -1.470 53.353 54.840 -0.028 0.000 0.863 48 L CB 0.410 42.444 42.059 -0.041 0.000 1.207 48 L HN -0.141 nan 8.230 nan 0.000 0.454 49 P HA -0.079 nan 4.420 nan 0.000 0.250 49 P C -0.479 176.804 177.300 -0.028 0.000 1.161 49 P CA 0.660 63.749 63.100 -0.019 0.000 0.863 49 P CB 0.412 32.104 31.700 -0.013 0.000 0.827 50 S N 2.445 118.127 115.700 -0.030 0.000 2.532 50 S HA 0.561 5.021 4.470 -0.016 0.000 0.301 50 S C 1.701 176.293 174.600 -0.013 0.000 1.083 50 S CA -0.284 57.892 58.200 -0.039 0.000 1.025 50 S CB 1.042 64.198 63.200 -0.073 0.000 1.056 50 S HN 0.419 nan 8.310 nan 0.000 0.494 51 G N 2.633 111.428 108.800 -0.009 0.000 2.421 51 G HA2 -0.163 3.788 3.960 -0.016 0.000 0.216 51 G HA3 -0.163 3.788 3.960 -0.016 0.000 0.216 51 G C 0.953 175.868 174.900 0.025 0.000 1.171 51 G CA 1.182 46.286 45.100 0.006 0.000 0.775 51 G HN 0.761 nan 8.290 nan 0.000 0.543 52 E N -0.421 119.810 120.200 0.051 0.000 2.063 52 E HA -0.177 4.164 4.350 -0.016 0.000 0.221 52 E C 1.580 178.217 176.600 0.062 0.000 1.052 52 E CA 1.496 57.945 56.400 0.081 0.000 0.891 52 E CB -0.157 29.656 29.700 0.189 0.000 0.792 52 E HN 0.418 nan 8.360 nan 0.000 0.482 53 M N -0.479 119.163 119.600 0.070 0.000 3.200 53 M HA 0.365 4.836 4.480 -0.016 0.000 0.335 53 M C 0.015 176.334 176.300 0.033 0.000 1.446 53 M CA 0.496 55.826 55.300 0.049 0.000 0.691 53 M CB 0.740 33.377 32.600 0.063 0.000 1.409 53 M HN 0.294 nan 8.290 nan 0.000 0.488 54 G N 1.713 110.526 108.800 0.021 0.000 2.527 54 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.268 54 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.268 54 G C -0.482 174.420 174.900 0.004 0.000 1.175 54 G CA -0.325 44.782 45.100 0.011 0.000 0.962 54 G HN 0.603 nan 8.290 nan 0.000 0.560 55 R N 1.217 121.718 120.500 0.002 0.000 2.234 55 R HA 0.515 4.845 4.340 -0.016 0.000 0.324 55 R C 0.039 176.337 176.300 -0.004 0.000 1.054 55 R CA 0.129 56.226 56.100 -0.006 0.000 0.912 55 R CB 1.053 31.351 30.300 -0.003 0.000 1.030 55 R HN 0.730 nan 8.270 nan 0.000 0.455 56 K N 0.815 121.202 120.400 -0.022 0.000 2.426 56 K HA 0.341 4.652 4.320 -0.016 0.000 0.251 56 K C -1.064 175.512 176.600 -0.040 0.000 0.941 56 K CA -0.922 55.350 56.287 -0.025 0.000 0.808 56 K CB 1.505 33.978 32.500 -0.044 0.000 1.265 56 K HN 0.148 nan 8.250 nan 0.000 0.432 57 D N 1.122 121.510 120.400 -0.021 0.000 2.354 57 D HA 0.351 4.982 4.640 -0.016 0.000 0.247 57 D C -0.750 175.526 176.300 -0.041 0.000 1.138 57 D CA -0.266 53.723 54.000 -0.018 0.000 0.958 57 D CB 1.090 41.895 40.800 0.009 0.000 1.144 57 D HN 0.419 nan 8.370 nan 0.000 0.458 58 L N 1.236 122.439 121.223 -0.032 0.000 2.516 58 L HA 0.427 4.757 4.340 -0.016 0.000 0.267 58 L C -1.468 175.392 176.870 -0.016 0.000 0.957 58 L CA -0.325 54.491 54.840 -0.040 0.000 0.860 58 L CB 1.378 43.402 42.059 -0.060 0.000 1.265 58 L HN 0.322 nan 8.230 nan 0.000 0.403 59 I N 3.870 124.433 120.570 -0.011 0.000 2.750 59 I HA 0.579 4.739 4.170 -0.016 0.000 0.308 59 I C -0.410 175.707 176.117 0.001 0.000 1.016 59 I CA -0.898 60.401 61.300 -0.002 0.000 1.098 59 I CB 1.960 39.957 38.000 -0.006 0.000 1.279 59 I HN 0.516 nan 8.210 nan 0.000 0.454 60 K N 5.131 125.535 120.400 0.006 0.000 2.527 60 K HA 0.636 4.947 4.320 -0.016 0.000 0.260 60 K C -1.457 175.150 176.600 0.012 0.000 0.937 60 K CA -0.639 55.654 56.287 0.010 0.000 0.826 60 K CB 3.067 35.572 32.500 0.008 0.000 1.359 60 K HN 0.471 nan 8.250 nan 0.000 0.434 61 I N 1.874 122.455 120.570 0.017 0.000 2.595 61 I HA 0.128 4.288 4.170 -0.016 0.000 0.276 61 I C -0.141 175.987 176.117 0.018 0.000 1.109 61 I CA -0.544 60.767 61.300 0.019 0.000 1.084 61 I CB 1.720 39.733 38.000 0.021 0.000 1.206 61 I HN 0.609 nan 8.210 nan 0.000 0.486 62 E N 5.772 125.975 120.200 0.004 0.000 2.481 62 E HA -0.062 4.278 4.350 -0.016 0.000 0.263 62 E C 0.137 176.737 176.600 -0.000 0.000 0.992 62 E CA 0.348 56.742 56.400 -0.010 0.000 0.938 62 E CB 0.411 30.103 29.700 -0.015 0.000 0.933 62 E HN 0.532 nan 8.360 nan 0.000 0.453 63 N N 2.189 120.882 118.700 -0.011 0.000 2.714 63 N HA -0.170 4.560 4.740 -0.016 0.000 0.252 63 N C -1.396 174.132 175.510 0.030 0.000 1.014 63 N CA 1.531 54.582 53.050 0.001 0.000 0.735 63 N CB -1.074 37.412 38.487 -0.001 0.000 0.924 63 N HN 0.430 nan 8.380 nan 0.000 0.540 64 T N 0.170 114.759 114.554 0.058 0.000 3.047 64 T HA 0.636 4.976 4.350 -0.016 0.000 0.340 64 T C -1.304 173.512 174.700 0.194 0.000 1.421 64 T CA -0.619 61.536 62.100 0.093 0.000 1.090 64 T CB 1.918 70.819 68.868 0.055 0.000 1.292 64 T HN 0.247 nan 8.240 nan 0.000 0.480 65 F N 2.317 122.260 119.950 -0.013 0.000 2.686 65 F HA 0.630 5.148 4.527 -0.015 0.000 0.315 65 F C -2.750 173.045 175.800 -0.008 0.000 1.088 65 F CA -0.784 57.208 58.000 -0.015 0.000 1.034 65 F CB 0.736 39.726 39.000 -0.017 0.000 1.280 65 F HN 0.592 nan 8.300 nan 0.000 0.463 66 L N 3.556 124.431 121.223 -0.579 0.000 2.359 66 L HA 0.614 4.944 4.340 -0.016 0.000 0.256 66 L C -0.225 176.361 176.870 -0.473 0.000 1.026 66 L CA -1.142 53.493 54.840 -0.341 0.000 0.828 66 L CB 2.572 44.532 42.059 -0.165 0.000 1.406 66 L HN 0.772 nan 8.230 nan 0.000 0.413 67 S N -0.491 115.097 115.700 -0.188 0.000 2.563 67 S HA 0.004 4.465 4.470 -0.016 0.000 0.269 67 S C 0.822 175.345 174.600 -0.129 0.000 1.364 67 S CA -0.338 57.792 58.200 -0.116 0.000 1.010 67 S CB 0.699 63.885 63.200 -0.024 0.000 0.877 67 S HN 0.668 nan 8.310 nan 0.000 0.549 68 E N 1.441 121.596 120.200 -0.074 0.000 2.082 68 E HA -0.231 4.109 4.350 -0.016 0.000 0.215 68 E C 1.386 177.959 176.600 -0.044 0.000 1.048 68 E CA 2.255 58.621 56.400 -0.055 0.000 0.869 68 E CB -0.771 28.919 29.700 -0.017 0.000 0.773 68 E HN 0.824 nan 8.360 nan 0.000 0.466 69 D N -0.212 120.176 120.400 -0.019 0.000 2.369 69 D HA -0.193 4.437 4.640 -0.016 0.000 0.213 69 D C 1.577 177.882 176.300 0.008 0.000 0.982 69 D CA 1.183 55.184 54.000 0.003 0.000 0.931 69 D CB -0.071 40.737 40.800 0.013 0.000 0.889 69 D HN 0.380 nan 8.370 nan 0.000 0.487 70 Q N -0.958 118.822 119.800 -0.033 0.000 2.390 70 Q HA 0.113 4.443 4.340 -0.016 0.000 0.216 70 Q C 2.108 178.038 176.000 -0.117 0.000 0.916 70 Q CA 0.074 55.849 55.803 -0.046 0.000 0.911 70 Q CB 0.340 29.032 28.738 -0.077 0.000 1.035 70 Q HN 0.185 nan 8.270 nan 0.000 0.541 71 V N 1.776 121.608 119.914 -0.138 0.000 2.302 71 V HA -0.211 3.899 4.120 -0.016 0.000 0.243 71 V C 0.685 176.721 176.094 -0.097 0.000 1.036 71 V CA 2.272 64.482 62.300 -0.151 0.000 1.020 71 V CB -0.141 31.595 31.823 -0.146 0.000 0.657 71 V HN 0.291 nan 8.190 nan 0.000 0.453 72 D N -0.070 120.297 120.400 -0.055 0.000 2.351 72 D HA -0.206 4.425 4.640 -0.016 0.000 0.216 72 D C 2.118 178.419 176.300 0.002 0.000 0.968 72 D CA 1.072 55.058 54.000 -0.023 0.000 0.899 72 D CB -0.067 40.728 40.800 -0.008 0.000 0.907 72 D HN 0.771 nan 8.370 nan 0.000 0.514 73 Q N 0.444 120.250 119.800 0.009 0.000 2.369 73 Q HA -0.076 4.255 4.340 -0.016 0.000 0.206 73 Q C 1.658 177.718 176.000 0.099 0.000 0.963 73 Q CA 0.661 56.520 55.803 0.093 0.000 0.894 73 Q CB -0.176 28.671 28.738 0.181 0.000 0.965 73 Q HN 0.363 nan 8.270 nan 0.000 0.475 74 L N 0.644 121.844 121.223 -0.038 0.000 2.240 74 L HA 0.020 4.351 4.340 -0.016 0.000 0.211 74 L C 2.698 179.585 176.870 0.028 0.000 1.106 74 L CA 0.511 55.315 54.840 -0.060 0.000 0.793 74 L CB -0.645 41.318 42.059 -0.159 0.000 0.927 74 L HN 0.287 nan 8.230 nan 0.000 0.446 75 A N 1.194 124.022 122.820 0.013 0.000 1.915 75 A HA -0.265 4.045 4.320 -0.016 0.000 0.220 75 A C 2.263 179.842 177.584 -0.009 0.000 1.198 75 A CA 2.039 54.078 52.037 0.002 0.000 0.647 75 A CB -0.952 18.048 19.000 0.000 0.000 0.825 75 A HN 0.399 nan 8.150 nan 0.000 0.456 76 L N -3.129 118.099 121.223 0.007 0.000 2.043 76 L HA -0.247 4.083 4.340 -0.016 0.000 0.212 76 L C 2.351 179.065 176.870 -0.261 0.000 1.075 76 L CA 1.818 56.592 54.840 -0.109 0.000 0.752 76 L CB -0.489 41.528 42.059 -0.069 0.000 0.891 76 L HN 0.550 nan 8.230 nan 0.000 0.432 77 Y N -1.578 118.706 120.300 -0.028 0.000 2.430 77 Y HA 0.382 4.922 4.550 -0.018 0.000 0.248 77 Y C 1.156 177.029 175.900 -0.045 0.000 1.108 77 Y CA 0.010 58.083 58.100 -0.046 0.000 1.264 77 Y CB 0.472 38.938 38.460 0.009 0.000 1.172 77 Y HN -0.031 nan 8.280 nan 0.000 0.520 78 A N 1.166 124.038 122.820 0.087 0.000 3.047 78 A HA 0.491 4.801 4.320 -0.016 0.000 0.337 78 A C -2.785 174.801 177.584 0.004 0.000 1.143 78 A CA -1.461 50.598 52.037 0.037 0.000 0.905 78 A CB -0.464 18.545 19.000 0.015 0.000 1.088 78 A HN -0.085 nan 8.150 nan 0.000 0.488 79 P HA 0.264 nan 4.420 nan 0.000 0.275 79 P C 0.156 177.449 177.300 -0.011 0.000 1.227 79 P CA 0.173 63.261 63.100 -0.021 0.000 0.781 79 P CB 0.563 32.244 31.700 -0.032 0.000 0.906 80 Q N -1.190 118.597 119.800 -0.021 0.000 2.362 80 Q HA -0.270 4.061 4.340 -0.016 0.000 0.220 80 Q C 0.455 176.436 176.000 -0.032 0.000 0.713 80 Q CA 0.740 56.523 55.803 -0.035 0.000 1.345 80 Q CB -1.968 26.752 28.738 -0.031 0.000 1.570 80 Q HN 0.672 nan 8.270 nan 0.000 0.701 81 A N 0.439 123.255 122.820 -0.006 0.000 2.307 81 A HA 0.459 4.769 4.320 -0.016 0.000 0.271 81 A C 0.485 178.070 177.584 0.001 0.000 1.188 81 A CA 1.085 53.134 52.037 0.020 0.000 0.810 81 A CB 0.517 19.522 19.000 0.007 0.000 1.123 81 A HN 0.224 nan 8.150 nan 0.000 0.509 82 T N -0.440 114.138 114.554 0.039 0.000 3.867 82 T HA 0.264 4.604 4.350 -0.016 0.000 0.308 82 T C -0.273 174.464 174.700 0.061 0.000 0.716 82 T CA -0.216 61.905 62.100 0.034 0.000 1.031 82 T CB 0.189 69.067 68.868 0.017 0.000 1.062 82 T HN 0.869 nan 8.240 nan 0.000 0.482 83 V N 2.323 122.254 119.914 0.029 0.000 3.898 83 V HA 0.592 4.702 4.120 -0.016 0.000 0.270 83 V C 0.050 176.189 176.094 0.074 0.000 0.952 83 V CA 0.220 62.541 62.300 0.034 0.000 0.958 83 V CB 1.158 32.979 31.823 -0.003 0.000 1.230 83 V HN 0.985 nan 8.190 nan 0.000 0.425 84 N N 0.138 118.907 118.700 0.115 0.000 4.296 84 N HA 0.197 4.927 4.740 -0.016 0.000 0.183 84 N C -0.932 174.676 175.510 0.163 0.000 1.159 84 N CA -0.391 52.732 53.050 0.121 0.000 0.980 84 N CB 0.601 39.136 38.487 0.081 0.000 1.621 84 N HN 0.706 nan 8.380 nan 0.000 0.861 85 R N 2.981 123.589 120.500 0.181 0.000 2.694 85 R HA 0.579 4.910 4.340 -0.016 0.000 0.268 85 R C -0.566 175.681 176.300 -0.088 0.000 1.061 85 R CA 0.092 56.180 56.100 -0.020 0.000 1.133 85 R CB 0.505 30.633 30.300 -0.286 0.000 1.020 85 R HN 0.667 nan 8.270 nan 0.000 0.475 86 I N 2.422 122.894 120.570 -0.163 0.000 2.752 86 I HA 0.238 4.398 4.170 -0.016 0.000 0.290 86 I C -2.342 173.689 176.117 -0.143 0.000 1.507 86 I CA -0.501 60.731 61.300 -0.112 0.000 1.038 86 I CB 2.057 40.026 38.000 -0.051 0.000 1.390 86 I HN 0.934 nan 8.210 nan 0.000 0.435 87 D N 3.698 124.024 120.400 -0.124 0.000 2.609 87 D HA 0.406 5.036 4.640 -0.016 0.000 0.239 87 D C -0.677 175.575 176.300 -0.080 0.000 1.229 87 D CA -0.497 53.427 54.000 -0.127 0.000 0.808 87 D CB 1.031 41.757 40.800 -0.124 0.000 1.448 87 D HN 0.569 nan 8.370 nan 0.000 0.433 88 N N 0.070 118.723 118.700 -0.079 0.000 2.727 88 N HA -0.252 4.478 4.740 -0.016 0.000 0.249 88 N C -0.691 174.928 175.510 0.183 0.000 1.048 88 N CA 0.959 54.043 53.050 0.056 0.000 0.714 88 N CB -1.563 36.959 38.487 0.058 0.000 0.959 88 N HN 0.607 nan 8.380 nan 0.000 0.544 89 Y N -3.230 117.062 120.300 -0.012 0.000 4.705 89 Y HA -0.352 4.189 4.550 -0.016 0.000 0.226 89 Y C 0.345 176.241 175.900 -0.006 0.000 1.039 89 Y CA 1.378 59.474 58.100 -0.005 0.000 1.968 89 Y CB -1.592 36.867 38.460 -0.001 0.000 1.614 89 Y HN 0.401 nan 8.280 nan 0.000 0.619 90 E N 0.176 120.425 120.200 0.081 0.000 2.222 90 E HA 0.557 4.897 4.350 -0.016 0.000 0.267 90 E C -0.232 176.371 176.600 0.005 0.000 0.884 90 E CA -0.830 55.599 56.400 0.049 0.000 0.764 90 E CB 2.529 32.253 29.700 0.041 0.000 1.169 90 E HN 0.081 nan 8.360 nan 0.000 0.413 91 V N 0.961 120.881 119.914 0.010 0.000 2.521 91 V HA 0.084 4.194 4.120 -0.016 0.000 0.286 91 V C 0.482 176.565 176.094 -0.017 0.000 1.034 91 V CA -0.104 62.194 62.300 -0.004 0.000 1.045 91 V CB 0.780 32.611 31.823 0.015 0.000 0.974 91 V HN 0.551 nan 8.190 nan 0.000 0.480 92 V N 4.474 124.361 119.914 -0.044 0.000 2.695 92 V HA 0.424 4.535 4.120 -0.016 0.000 0.230 92 V C 1.585 177.661 176.094 -0.031 0.000 1.110 92 V CA 1.055 63.323 62.300 -0.053 0.000 1.159 92 V CB -0.506 31.251 31.823 -0.109 0.000 0.875 92 V HN 1.078 nan 8.190 nan 0.000 0.502 93 G N -0.348 108.432 108.800 -0.033 0.000 2.400 93 G HA2 0.447 4.397 3.960 -0.016 0.000 0.301 93 G HA3 0.447 4.397 3.960 -0.016 0.000 0.301 93 G C -0.009 174.922 174.900 0.053 0.000 1.154 93 G CA -0.185 44.929 45.100 0.024 0.000 0.852 93 G HN 0.288 nan 8.290 nan 0.000 0.511 94 K N 0.929 121.359 120.400 0.051 0.000 2.537 94 K HA 0.177 4.487 4.320 -0.016 0.000 0.206 94 K C 1.014 177.642 176.600 0.047 0.000 1.041 94 K CA -0.182 56.133 56.287 0.046 0.000 1.090 94 K CB 0.003 32.519 32.500 0.027 0.000 0.833 94 K HN 0.586 nan 8.250 nan 0.000 0.493 95 S N 0.995 116.736 115.700 0.069 0.000 2.599 95 S HA -0.021 4.439 4.470 -0.016 0.000 0.303 95 S C -0.201 174.416 174.600 0.028 0.000 1.267 95 S CA -0.027 58.205 58.200 0.054 0.000 1.055 95 S CB 0.433 63.680 63.200 0.078 0.000 0.790 95 S HN 0.326 nan 8.310 nan 0.000 0.500 96 R N 2.525 123.031 120.500 0.009 0.000 2.502 96 R HA 0.396 4.726 4.340 -0.016 0.000 0.300 96 R C -2.937 173.356 176.300 -0.012 0.000 0.984 96 R CA -2.030 54.067 56.100 -0.005 0.000 0.882 96 R CB 1.443 31.735 30.300 -0.013 0.000 1.180 96 R HN 0.453 nan 8.270 nan 0.000 0.444 97 P HA -0.107 nan 4.420 nan 0.000 0.266 97 P C -0.798 176.493 177.300 -0.014 0.000 1.180 97 P CA 0.464 63.550 63.100 -0.024 0.000 0.765 97 P CB 0.517 32.198 31.700 -0.032 0.000 0.806 98 S N 1.476 117.170 115.700 -0.009 0.000 2.677 98 S HA 0.374 4.834 4.470 -0.016 0.000 0.283 98 S C -0.417 174.184 174.600 0.002 0.000 1.159 98 S CA -1.089 57.109 58.200 -0.004 0.000 1.001 98 S CB 0.443 63.641 63.200 -0.003 0.000 1.032 98 S HN 0.264 nan 8.310 nan 0.000 0.487 99 L N 3.122 124.347 121.223 0.002 0.000 2.795 99 L HA 0.004 4.334 4.340 -0.016 0.000 0.290 99 L C -1.793 175.087 176.870 0.015 0.000 1.206 99 L CA -0.358 54.488 54.840 0.009 0.000 0.919 99 L CB -0.572 41.491 42.059 0.007 0.000 1.227 99 L HN 0.523 nan 8.230 nan 0.000 0.483 100 P HA 0.188 nan 4.420 nan 0.000 0.293 100 P C 0.325 177.643 177.300 0.029 0.000 1.304 100 P CA -0.606 62.511 63.100 0.028 0.000 0.767 100 P CB 0.937 32.661 31.700 0.041 0.000 1.247 101 E N -0.699 119.517 120.200 0.027 0.000 2.045 101 E HA 0.029 4.369 4.350 -0.016 0.000 0.190 101 E C 0.227 176.849 176.600 0.037 0.000 0.968 101 E CA 0.677 57.091 56.400 0.024 0.000 0.813 101 E CB 0.288 29.996 29.700 0.013 0.000 0.780 101 E HN 0.250 nan 8.360 nan 0.000 0.455 102 R N 0.325 120.850 120.500 0.041 0.000 2.807 102 R HA 0.495 4.825 4.340 -0.016 0.000 0.276 102 R C -0.819 175.531 176.300 0.083 0.000 0.979 102 R CA -0.665 55.471 56.100 0.060 0.000 0.928 102 R CB 2.024 32.337 30.300 0.022 0.000 1.191 102 R HN 0.124 nan 8.270 nan 0.000 0.471 103 I N -0.654 119.997 120.570 0.134 0.000 2.448 103 I HA 0.478 4.638 4.170 -0.016 0.000 0.281 103 I C -1.205 175.025 176.117 0.187 0.000 1.027 103 I CA -0.944 60.444 61.300 0.147 0.000 1.111 103 I CB 1.636 39.728 38.000 0.154 0.000 1.236 103 I HN 0.291 nan 8.210 nan 0.000 0.452 104 D N 4.977 125.451 120.400 0.123 0.000 2.340 104 D HA 0.384 5.015 4.640 -0.016 0.000 0.243 104 D C 0.422 176.778 176.300 0.095 0.000 0.988 104 D CA -0.471 53.599 54.000 0.116 0.000 0.959 104 D CB 1.160 41.994 40.800 0.056 0.000 1.226 104 D HN 0.674 nan 8.370 nan 0.000 0.509 105 N N -0.962 117.797 118.700 0.098 0.000 2.936 105 N HA -0.190 4.541 4.740 -0.016 0.000 0.236 105 N C 1.019 176.547 175.510 0.031 0.000 0.930 105 N CA 1.276 54.364 53.050 0.062 0.000 0.966 105 N CB -1.077 37.431 38.487 0.036 0.000 1.090 105 N HN 0.419 nan 8.380 nan 0.000 0.592 106 V N -2.824 117.111 119.914 0.036 0.000 3.612 106 V HA 0.372 4.482 4.120 -0.016 0.000 0.268 106 V C 1.131 177.213 176.094 -0.020 0.000 1.365 106 V CA 0.169 62.438 62.300 -0.051 0.000 1.044 106 V CB 0.259 31.986 31.823 -0.161 0.000 0.820 106 V HN 0.138 nan 8.190 nan 0.000 0.444 107 L N 0.248 121.520 121.223 0.081 0.000 2.578 107 L HA 0.778 5.109 4.340 -0.016 0.000 0.259 107 L C -0.605 176.368 176.870 0.172 0.000 1.082 107 L CA -1.121 53.751 54.840 0.053 0.000 0.843 107 L CB 1.597 43.563 42.059 -0.155 0.000 1.535 107 L HN -0.094 nan 8.230 nan 0.000 0.510 108 V N -0.062 119.936 119.914 0.140 0.000 2.610 108 V HA 0.090 4.200 4.120 -0.016 0.000 0.298 108 V C -0.492 175.791 176.094 0.315 0.000 1.067 108 V CA -0.781 61.673 62.300 0.256 0.000 0.894 108 V CB 1.725 33.643 31.823 0.158 0.000 1.015 108 V HN 0.915 nan 8.190 nan 0.000 0.432 109 C N 8.321 127.930 119.300 0.516 0.000 2.592 109 C HA 0.184 4.634 4.460 -0.016 0.000 0.408 109 C C -0.249 174.875 174.990 0.223 0.000 1.436 109 C CA -0.447 58.851 59.018 0.467 0.000 1.595 109 C CB 0.293 28.244 27.740 0.352 0.000 2.487 109 C HN 0.819 nan 8.230 nan 0.000 0.610 110 P HA -0.180 nan 4.420 nan 0.000 0.215 110 P C 0.241 177.478 177.300 -0.105 0.000 1.163 110 P CA 1.313 64.176 63.100 -0.394 0.000 0.894 110 P CB -0.284 30.744 31.700 -1.120 0.000 0.791 111 N N -0.217 118.498 118.700 0.025 0.000 2.276 111 N HA -0.081 4.649 4.740 -0.016 0.000 0.279 111 N C 0.938 176.604 175.510 0.259 0.000 1.379 111 N CA 0.102 53.287 53.050 0.225 0.000 0.886 111 N CB 0.183 38.889 38.487 0.364 0.000 1.199 111 N HN 0.082 nan 8.380 nan 0.000 0.493 112 S N 2.439 118.206 115.700 0.112 0.000 2.584 112 S HA -0.110 4.350 4.470 -0.016 0.000 0.240 112 S C 1.321 176.010 174.600 0.148 0.000 0.975 112 S CA 0.344 58.570 58.200 0.044 0.000 0.949 112 S CB 0.050 63.236 63.200 -0.024 0.000 0.761 112 S HN 0.649 nan 8.310 nan 0.000 0.536 113 N N 1.028 119.835 118.700 0.177 0.000 2.439 113 N HA 0.049 4.779 4.740 -0.016 0.000 0.176 113 N C 0.627 176.223 175.510 0.144 0.000 1.029 113 N CA 0.089 53.221 53.050 0.137 0.000 0.886 113 N CB -0.082 38.464 38.487 0.098 0.000 1.057 113 N HN 0.488 nan 8.380 nan 0.000 0.437 114 C N 2.051 121.446 119.300 0.159 0.000 2.275 114 C HA -0.054 4.396 4.460 -0.016 0.000 0.391 114 C C 2.440 177.403 174.990 -0.046 0.000 1.503 114 C CA -0.314 58.733 59.018 0.047 0.000 1.502 114 C CB -1.276 26.466 27.740 0.004 0.000 2.529 114 C HN 0.405 nan 8.230 nan 0.000 0.588 115 I N 4.675 125.202 120.570 -0.071 0.000 2.264 115 I HA -0.178 3.982 4.170 -0.016 0.000 0.248 115 I C 2.492 178.481 176.117 -0.215 0.000 1.111 115 I CA 1.992 63.220 61.300 -0.120 0.000 1.382 115 I CB -0.628 37.280 38.000 -0.154 0.000 1.060 115 I HN 0.987 nan 8.210 nan 0.000 0.418 116 S N 0.211 115.717 115.700 -0.322 0.000 2.462 116 S HA -0.278 4.182 4.470 -0.016 0.000 0.251 116 S C 1.651 176.099 174.600 -0.254 0.000 1.018 116 S CA 1.509 59.505 58.200 -0.340 0.000 0.988 116 S CB -0.818 62.235 63.200 -0.245 0.000 0.766 116 S HN 0.531 nan 8.310 nan 0.000 0.504 117 H N 1.020 120.076 119.070 -0.024 0.000 2.431 117 H HA 0.414 4.967 4.556 -0.004 0.000 0.295 117 H C 2.455 177.766 175.328 -0.029 0.000 1.038 117 H CA 1.005 57.045 56.048 -0.013 0.000 1.360 117 H CB -0.648 29.115 29.762 0.002 0.000 1.433 117 H HN 0.589 nan 8.280 nan 0.000 0.536 118 A N 0.783 123.638 122.820 0.059 0.000 2.081 118 A HA 0.022 4.332 4.320 -0.016 0.000 0.214 118 A C 0.911 178.479 177.584 -0.028 0.000 1.158 118 A CA 0.397 52.444 52.037 0.015 0.000 0.724 118 A CB 0.394 19.400 19.000 0.009 0.000 0.826 118 A HN 0.151 nan 8.150 nan 0.000 0.463 119 E N -1.285 118.872 120.200 -0.072 0.000 2.355 119 E HA 0.323 4.664 4.350 -0.016 0.000 0.261 119 E C -1.950 174.591 176.600 -0.097 0.000 0.943 119 E CA -1.839 54.505 56.400 -0.093 0.000 0.806 119 E CB 0.234 29.852 29.700 -0.137 0.000 1.286 119 E HN -0.119 nan 8.360 nan 0.000 0.424 120 P HA -0.096 nan 4.420 nan 0.000 0.216 120 P C 0.319 177.571 177.300 -0.079 0.000 1.150 120 P CA 0.869 63.929 63.100 -0.066 0.000 0.837 120 P CB -0.111 31.558 31.700 -0.052 0.000 0.786 121 V N -0.998 118.827 119.914 -0.147 0.000 2.902 121 V HA -0.010 4.100 4.120 -0.016 0.000 0.297 121 V C 0.396 176.462 176.094 -0.047 0.000 1.230 121 V CA -0.399 61.813 62.300 -0.148 0.000 1.344 121 V CB -0.817 30.695 31.823 -0.518 0.000 0.889 121 V HN 0.240 nan 8.190 nan 0.000 0.515 122 S N 2.929 118.670 115.700 0.067 0.000 2.480 122 S HA 0.585 5.045 4.470 -0.016 0.000 0.286 122 S C 0.263 174.966 174.600 0.172 0.000 1.180 122 S CA -0.060 58.195 58.200 0.091 0.000 1.075 122 S CB 1.062 64.304 63.200 0.070 0.000 0.996 122 S HN 1.918 nan 8.310 nan 0.000 0.487 123 S N 2.447 118.237 115.700 0.150 0.000 2.537 123 S HA 0.326 4.786 4.470 -0.016 0.000 0.280 123 S C 0.175 174.799 174.600 0.041 0.000 1.335 123 S CA -0.178 58.103 58.200 0.136 0.000 1.025 123 S CB 0.190 63.560 63.200 0.284 0.000 0.836 123 S HN 1.560 nan 8.310 nan 0.000 0.523 124 S N 0.983 116.524 115.700 -0.266 0.000 2.582 124 S HA 0.623 5.084 4.470 -0.016 0.000 0.287 124 S C -1.621 172.608 174.600 -0.619 0.000 1.146 124 S CA -0.870 57.181 58.200 -0.249 0.000 0.941 124 S CB 0.062 63.108 63.200 -0.257 0.000 1.115 124 S HN 0.599 nan 8.310 nan 0.000 0.458 125 F N 1.867 121.808 119.950 -0.016 0.000 2.654 125 F HA 0.902 5.417 4.527 -0.020 0.000 0.334 125 F C 0.521 176.312 175.800 -0.015 0.000 1.078 125 F CA -0.644 57.353 58.000 -0.004 0.000 0.986 125 F CB 1.630 40.655 39.000 0.043 0.000 1.362 125 F HN 0.739 nan 8.300 nan 0.000 0.498 126 A N 0.466 123.390 122.820 0.173 0.000 2.337 126 A HA 0.750 5.060 4.320 -0.016 0.000 0.329 126 A C -1.390 176.254 177.584 0.099 0.000 1.146 126 A CA -0.694 51.393 52.037 0.085 0.000 0.800 126 A CB 0.964 19.981 19.000 0.028 0.000 1.220 126 A HN 0.496 nan 8.150 nan 0.000 0.472 127 V N 3.363 123.317 119.914 0.067 0.000 2.364 127 V HA 0.477 4.588 4.120 -0.016 0.000 0.272 127 V C 0.433 176.547 176.094 0.033 0.000 1.036 127 V CA -0.395 61.937 62.300 0.053 0.000 0.880 127 V CB 0.596 32.445 31.823 0.044 0.000 0.991 127 V HN 0.878 nan 8.190 nan 0.000 0.460 128 R N 3.147 123.664 120.500 0.029 0.000 2.750 128 R HA 0.518 4.848 4.340 -0.016 0.000 0.281 128 R C -0.797 175.512 176.300 0.016 0.000 0.972 128 R CA -1.111 54.998 56.100 0.016 0.000 0.912 128 R CB 2.032 32.336 30.300 0.007 0.000 1.187 128 R HN 0.527 nan 8.270 nan 0.000 0.464 129 K N 3.207 123.614 120.400 0.011 0.000 2.457 129 K HA 0.231 4.541 4.320 -0.016 0.000 0.226 129 K C -0.348 176.256 176.600 0.007 0.000 1.114 129 K CA -0.235 56.060 56.287 0.013 0.000 1.089 129 K CB 0.018 32.525 32.500 0.010 0.000 1.739 129 K HN 0.379 nan 8.250 nan 0.000 0.473 130 R N 0.855 121.357 120.500 0.002 0.000 2.697 130 R HA 0.038 4.368 4.340 -0.016 0.000 0.265 130 R C -0.188 176.112 176.300 -0.000 0.000 1.009 130 R CA 0.482 56.578 56.100 -0.007 0.000 1.099 130 R CB 0.422 30.710 30.300 -0.021 0.000 0.965 130 R HN 0.582 nan 8.270 nan 0.000 0.428 131 A N 2.874 125.693 122.820 -0.003 0.000 2.396 131 A HA 0.129 4.439 4.320 -0.016 0.000 0.279 131 A C 0.577 178.162 177.584 0.002 0.000 1.165 131 A CA 0.055 52.093 52.037 0.001 0.000 0.824 131 A CB 0.081 19.080 19.000 -0.001 0.000 1.100 131 A HN 0.912 nan 8.150 nan 0.000 0.516 132 N N 0.340 119.046 118.700 0.010 0.000 3.041 132 N HA -0.159 4.571 4.740 -0.016 0.000 0.238 132 N C -0.734 174.788 175.510 0.021 0.000 1.005 132 N CA 1.878 54.937 53.050 0.014 0.000 0.919 132 N CB -1.495 36.995 38.487 0.005 0.000 1.104 132 N HN 1.266 nan 8.380 nan 0.000 0.551 133 D N -2.261 118.157 120.400 0.031 0.000 3.105 133 D HA 0.277 4.907 4.640 -0.016 0.000 0.297 133 D C -1.094 175.228 176.300 0.037 0.000 1.148 133 D CA -0.644 53.379 54.000 0.038 0.000 0.721 133 D CB 0.068 40.809 40.800 -0.099 0.000 1.295 133 D HN 0.065 nan 8.370 nan 0.000 0.457 134 I N 0.032 120.646 120.570 0.075 0.000 2.648 134 I HA 0.733 4.893 4.170 -0.016 0.000 0.304 134 I C -0.367 175.739 176.117 -0.019 0.000 1.009 134 I CA -1.043 60.312 61.300 0.092 0.000 1.114 134 I CB 1.750 39.882 38.000 0.220 0.000 1.293 134 I HN 0.708 nan 8.210 nan 0.000 0.449 135 A N 6.757 129.581 122.820 0.006 0.000 2.355 135 A HA 0.820 5.130 4.320 -0.016 0.000 0.317 135 A C -1.122 176.488 177.584 0.043 0.000 1.094 135 A CA -0.500 51.538 52.037 0.002 0.000 0.764 135 A CB 1.162 20.153 19.000 -0.015 0.000 1.230 135 A HN 0.631 nan 8.150 nan 0.000 0.448 136 L N 2.309 123.582 121.223 0.082 0.000 2.343 136 L HA 0.465 4.796 4.340 -0.016 0.000 0.278 136 L C -0.059 176.978 176.870 0.278 0.000 0.996 136 L CA -0.476 54.472 54.840 0.180 0.000 0.831 136 L CB 1.823 43.938 42.059 0.094 0.000 1.232 136 L HN 0.792 nan 8.230 nan 0.000 0.413 137 K N 2.409 122.931 120.400 0.205 0.000 2.183 137 K HA 0.328 4.638 4.320 -0.016 0.000 0.274 137 K C -0.271 176.361 176.600 0.053 0.000 1.009 137 K CA -0.482 55.859 56.287 0.090 0.000 0.888 137 K CB 1.679 34.174 32.500 -0.008 0.000 1.078 137 K HN 0.636 nan 8.250 nan 0.000 0.459 138 C N 3.549 122.821 119.300 -0.047 0.000 2.758 138 C HA 0.072 4.522 4.460 -0.016 0.000 0.371 138 C C 1.846 176.620 174.990 -0.359 0.000 1.342 138 C CA 0.035 58.832 59.018 -0.369 0.000 2.257 138 C CB 0.233 27.859 27.740 -0.190 0.000 2.621 138 C HN 1.108 nan 8.230 nan 0.000 0.730 139 K N 0.340 120.415 120.400 -0.542 0.000 2.214 139 K HA 0.045 4.355 4.320 -0.016 0.000 0.201 139 K C 1.186 177.459 176.600 -0.544 0.000 1.049 139 K CA 1.043 56.979 56.287 -0.585 0.000 0.978 139 K CB -0.172 31.801 32.500 -0.878 0.000 0.842 139 K HN 0.854 nan 8.250 nan 0.000 0.474 140 Y N 0.897 121.095 120.300 -0.170 0.000 2.226 140 Y HA 0.011 4.552 4.550 -0.015 0.000 0.275 140 Y C 1.662 177.507 175.900 -0.092 0.000 1.087 140 Y CA 0.251 58.280 58.100 -0.118 0.000 1.086 140 Y CB -0.366 38.020 38.460 -0.124 0.000 1.026 140 Y HN 0.145 nan 8.280 nan 0.000 0.484 141 C N 3.525 122.875 119.300 0.082 0.000 2.210 141 C HA 0.240 4.690 4.460 -0.016 0.000 0.377 141 C C 0.274 175.264 174.990 -0.000 0.000 1.037 141 C CA -1.131 57.917 59.018 0.049 0.000 1.405 141 C CB -2.152 25.641 27.740 0.087 0.000 1.802 141 C HN 0.532 nan 8.230 nan 0.000 0.495 142 E N 2.735 122.911 120.200 -0.040 0.000 3.125 142 E HA 0.008 4.349 4.350 -0.016 0.000 0.304 142 E C -0.000 176.543 176.600 -0.095 0.000 1.207 142 E CA 0.617 56.971 56.400 -0.076 0.000 1.303 142 E CB -0.296 29.360 29.700 -0.072 0.000 1.075 142 E HN 0.734 nan 8.360 nan 0.000 0.473 143 K N 1.486 121.807 120.400 -0.132 0.000 2.259 143 K HA 0.292 4.602 4.320 -0.016 0.000 0.249 143 K C -0.229 176.078 176.600 -0.489 0.000 0.942 143 K CA -0.736 55.366 56.287 -0.307 0.000 0.816 143 K CB 1.865 34.144 32.500 -0.369 0.000 1.155 143 K HN 0.194 nan 8.250 nan 0.000 0.428 144 E N 1.407 121.292 120.200 -0.525 0.000 2.242 144 E HA 0.395 4.735 4.350 -0.016 0.000 0.275 144 E C -1.118 175.082 176.600 -0.667 0.000 1.002 144 E CA -0.503 55.652 56.400 -0.408 0.000 0.841 144 E CB 0.937 30.524 29.700 -0.188 0.000 1.109 144 E HN 0.211 nan 8.360 nan 0.000 0.394 145 F N 0.036 120.008 119.950 0.038 0.000 2.591 145 F HA 0.178 4.699 4.527 -0.011 0.000 0.309 145 F C 0.311 176.069 175.800 -0.070 0.000 1.098 145 F CA -0.852 57.145 58.000 -0.006 0.000 0.937 145 F CB 1.949 40.957 39.000 0.014 0.000 1.250 145 F HN 0.202 nan 8.300 nan 0.000 0.447 146 S N 1.163 116.915 115.700 0.087 0.000 2.516 146 S HA 0.080 4.540 4.470 -0.016 0.000 0.282 146 S C 1.368 175.868 174.600 -0.167 0.000 1.286 146 S CA -0.215 57.897 58.200 -0.148 0.000 1.066 146 S CB -0.052 63.027 63.200 -0.202 0.000 0.884 146 S HN 0.748 nan 8.310 nan 0.000 0.491 147 H N 3.845 122.889 119.070 -0.044 0.000 2.444 147 H HA -0.147 4.399 4.556 -0.017 0.000 0.294 147 H C 1.290 176.543 175.328 -0.124 0.000 1.125 147 H CA 2.077 58.045 56.048 -0.132 0.000 1.230 147 H CB -0.490 29.146 29.762 -0.210 0.000 1.361 147 H HN 0.533 nan 8.280 nan 0.000 0.508 148 N N 0.453 119.288 118.700 0.226 0.000 2.441 148 N HA 0.018 4.748 4.740 -0.016 0.000 0.225 148 N C 0.012 175.554 175.510 0.053 0.000 1.208 148 N CA 0.431 53.598 53.050 0.196 0.000 0.847 148 N CB 0.173 38.766 38.487 0.178 0.000 1.121 148 N HN 0.385 nan 8.380 nan 0.000 0.479 149 V N -0.805 119.116 119.914 0.011 0.000 3.356 149 V HA 0.065 4.175 4.120 -0.016 0.000 0.274 149 V C 0.577 176.610 176.094 -0.101 0.000 1.631 149 V CA -0.144 62.128 62.300 -0.047 0.000 1.025 149 V CB 0.469 32.256 31.823 -0.060 0.000 0.840 149 V HN 0.129 nan 8.190 nan 0.000 0.419 150 V N -0.086 119.780 119.914 -0.079 0.000 2.732 150 V HA 0.691 4.801 4.120 -0.016 0.000 0.297 150 V C -0.108 175.961 176.094 -0.042 0.000 1.060 150 V CA -0.454 61.771 62.300 -0.125 0.000 1.038 150 V CB 1.804 33.499 31.823 -0.212 0.000 1.003 150 V HN 0.158 nan 8.190 nan 0.000 0.481 151 L N 3.403 124.593 121.223 -0.055 0.000 2.376 151 L HA 0.917 5.248 4.340 -0.016 0.000 0.267 151 L C 0.713 177.560 176.870 -0.038 0.000 1.035 151 L CA 0.663 55.484 54.840 -0.033 0.000 0.800 151 L CB 1.495 43.534 42.059 -0.034 0.000 1.290 151 L HN 0.972 nan 8.230 nan 0.000 0.462 152 A N 1.349 124.128 122.820 -0.068 0.000 2.417 152 A HA 0.258 4.568 4.320 -0.016 0.000 0.224 152 A C 0.658 178.183 177.584 -0.099 0.000 2.273 152 A CA 0.426 52.395 52.037 -0.113 0.000 1.018 152 A CB -0.919 17.963 19.000 -0.196 0.000 1.400 152 A HN 0.789 nan 8.150 nan 0.000 0.580 153 N N 0.000 118.633 118.700 -0.111 0.000 1.763 153 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 153 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 153 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667