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 3dca_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGHIDPTKEV FAQFRANDRE GPIHXLNLVR LRPRAAYPDX XETTGAEAYA DATA SEQUENCE AYGRDSGPVF ERLGGKVVWQ GQFELXLIGP QDEHWDHVFI AEYPSVAAFV DATA SEQUENCE EXIRDPVYRE AVKHRQAAVE DSRLIRLKPL KP 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.744 174.700 0.073 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.897 68.868 0.049 0.000 0.612 3 G N 1.590 110.406 108.800 0.026 0.000 2.719 3 G HA2 0.590 4.550 3.960 -0.001 0.000 0.298 3 G HA3 0.590 4.550 3.960 -0.001 0.000 0.298 3 G C -1.648 173.290 174.900 0.063 0.000 1.433 3 G CA -0.588 44.588 45.100 0.126 0.000 1.034 3 G HN 0.476 nan 8.290 nan 0.000 0.517 4 H N 2.472 121.576 119.070 0.056 0.000 2.581 4 H HA 0.424 4.979 4.556 -0.001 0.000 0.308 4 H C 0.862 176.214 175.328 0.041 0.000 1.040 4 H CA -0.643 55.430 56.048 0.041 0.000 1.231 4 H CB 1.644 31.435 29.762 0.049 0.000 1.396 4 H HN 0.370 nan 8.280 nan 0.000 0.467 5 I N 0.547 121.172 120.570 0.091 0.000 3.300 5 I HA 0.122 4.291 4.170 -0.001 0.000 0.279 5 I C -0.101 176.028 176.117 0.021 0.000 1.172 5 I CA 0.609 61.942 61.300 0.056 0.000 1.431 5 I CB 0.563 38.568 38.000 0.009 0.000 1.240 5 I HN 0.419 nan 8.210 nan 0.000 0.453 6 D N 0.514 120.908 120.400 -0.009 0.000 2.645 6 D HA 0.386 5.026 4.640 -0.001 0.000 0.228 6 D C -2.275 173.988 176.300 -0.062 0.000 1.148 6 D CA -0.989 52.978 54.000 -0.054 0.000 0.860 6 D CB 1.648 42.404 40.800 -0.074 0.000 1.548 6 D HN -0.062 nan 8.370 nan 0.000 0.460 7 P HA 0.279 nan 4.420 nan 0.000 0.276 7 P C -0.620 176.637 177.300 -0.072 0.000 1.261 7 P CA -0.400 62.626 63.100 -0.124 0.000 0.800 7 P CB 0.434 31.956 31.700 -0.297 0.000 1.066 8 T N 0.331 114.877 114.554 -0.014 0.000 2.910 8 T HA 0.332 4.682 4.350 -0.001 0.000 0.293 8 T C 1.654 176.398 174.700 0.074 0.000 1.015 8 T CA 0.126 62.240 62.100 0.024 0.000 1.094 8 T CB 0.890 69.782 68.868 0.039 0.000 0.968 8 T HN 0.562 nan 8.240 nan 0.000 0.521 9 K N 2.018 122.464 120.400 0.077 0.000 2.077 9 K HA -0.219 4.100 4.320 -0.001 0.000 0.213 9 K C 2.326 179.001 176.600 0.125 0.000 1.051 9 K CA 2.520 58.876 56.287 0.114 0.000 0.929 9 K CB -1.414 31.127 32.500 0.069 0.000 0.715 9 K HN 0.632 nan 8.250 nan 0.000 0.451 10 E N -0.306 119.947 120.200 0.089 0.000 2.072 10 E HA -0.067 4.283 4.350 -0.001 0.000 0.191 10 E C 2.309 178.970 176.600 0.103 0.000 0.985 10 E CA 1.108 57.554 56.400 0.077 0.000 0.801 10 E CB -0.513 29.219 29.700 0.054 0.000 0.750 10 E HN 0.508 nan 8.360 nan 0.000 0.452 11 V N 0.251 120.236 119.914 0.118 0.000 2.719 11 V HA -0.056 4.063 4.120 -0.001 0.000 0.252 11 V C 1.901 178.141 176.094 0.242 0.000 1.065 11 V CA 1.217 63.600 62.300 0.139 0.000 1.086 11 V CB -0.546 31.339 31.823 0.102 0.000 0.700 11 V HN 0.341 nan 8.190 nan 0.000 0.467 12 F N 1.640 121.611 119.950 0.035 0.000 2.259 12 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 12 F C 2.232 178.096 175.800 0.107 0.000 1.088 12 F CA 0.520 58.544 58.000 0.040 0.000 1.358 12 F CB -0.742 38.252 39.000 -0.010 0.000 1.040 12 F HN 0.119 nan 8.300 nan 0.000 0.505 13 A N 0.218 123.112 122.820 0.123 0.000 1.851 13 A HA -0.272 4.047 4.320 -0.001 0.000 0.216 13 A C 2.152 179.771 177.584 0.058 0.000 1.195 13 A CA 1.935 53.985 52.037 0.021 0.000 0.622 13 A CB -1.027 17.987 19.000 0.023 0.000 0.831 13 A HN 0.510 nan 8.150 nan 0.000 0.444 14 Q N -1.939 117.920 119.800 0.099 0.000 2.217 14 Q HA -0.231 4.108 4.340 -0.001 0.000 0.209 14 Q C 1.856 177.916 176.000 0.101 0.000 0.988 14 Q CA 1.791 57.644 55.803 0.083 0.000 0.878 14 Q CB -0.362 28.430 28.738 0.090 0.000 0.909 14 Q HN 0.769 nan 8.270 nan 0.000 0.424 15 F N 1.181 121.143 119.950 0.020 0.000 2.084 15 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 15 F C 2.201 177.963 175.800 -0.063 0.000 1.111 15 F CA 1.432 59.436 58.000 0.007 0.000 1.224 15 F CB 0.056 39.141 39.000 0.142 0.000 0.991 15 F HN -0.140 nan 8.300 nan 0.000 0.471 16 R N 0.390 120.936 120.500 0.076 0.000 2.120 16 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 16 R C 2.375 178.614 176.300 -0.101 0.000 1.123 16 R CA 1.005 57.065 56.100 -0.067 0.000 0.975 16 R CB -0.991 29.235 30.300 -0.124 0.000 0.866 16 R HN 0.396 nan 8.270 nan 0.000 0.446 17 A N 1.899 124.678 122.820 -0.068 0.000 1.986 17 A HA -0.248 4.071 4.320 -0.001 0.000 0.220 17 A C 2.024 179.557 177.584 -0.086 0.000 1.171 17 A CA 1.757 53.757 52.037 -0.061 0.000 0.640 17 A CB -0.599 18.381 19.000 -0.032 0.000 0.811 17 A HN 0.361 nan 8.150 nan 0.000 0.451 18 N N 0.406 119.025 118.700 -0.134 0.000 2.197 18 N HA -0.168 4.572 4.740 -0.001 0.000 0.184 18 N C 0.235 175.656 175.510 -0.148 0.000 1.030 18 N CA 1.550 54.514 53.050 -0.143 0.000 0.851 18 N CB -0.251 38.130 38.487 -0.175 0.000 1.003 18 N HN 0.492 nan 8.380 nan 0.000 0.430 19 D N 0.320 120.598 120.400 -0.204 0.000 2.739 19 D HA -0.242 4.397 4.640 -0.001 0.000 0.230 19 D C -0.708 175.534 176.300 -0.097 0.000 1.167 19 D CA 0.529 54.439 54.000 -0.151 0.000 0.640 19 D CB -1.988 38.747 40.800 -0.109 0.000 1.045 19 D HN 0.400 nan 8.370 nan 0.000 0.421 20 R N 0.158 120.601 120.500 -0.095 0.000 2.758 20 R HA 0.242 4.581 4.340 -0.001 0.000 0.263 20 R C 0.738 177.009 176.300 -0.048 0.000 1.010 20 R CA -0.018 56.046 56.100 -0.061 0.000 1.114 20 R CB -0.027 30.240 30.300 -0.054 0.000 0.985 20 R HN 0.465 nan 8.270 nan 0.000 0.439 21 E N 0.270 120.453 120.200 -0.028 0.000 2.223 21 E HA 0.431 4.780 4.350 -0.001 0.000 0.282 21 E C -0.222 176.376 176.600 -0.004 0.000 1.046 21 E CA 0.023 56.416 56.400 -0.012 0.000 0.857 21 E CB 0.410 30.107 29.700 -0.006 0.000 1.055 21 E HN 0.730 nan 8.360 nan 0.000 0.409 22 G N 4.194 112.999 108.800 0.008 0.000 2.340 22 G HA2 0.271 4.230 3.960 -0.001 0.000 0.299 22 G HA3 0.271 4.230 3.960 -0.001 0.000 0.299 22 G C -3.003 171.927 174.900 0.049 0.000 1.291 22 G CA -0.852 44.263 45.100 0.025 0.000 0.841 22 G HN 0.464 nan 8.290 nan 0.000 0.500 23 P HA 0.725 nan 4.420 nan 0.000 0.289 23 P C -0.634 176.750 177.300 0.141 0.000 1.300 23 P CA -0.723 62.445 63.100 0.112 0.000 0.828 23 P CB 1.871 33.647 31.700 0.126 0.000 1.235 24 I N -3.868 116.802 120.570 0.167 0.000 2.769 24 I HA 0.575 4.745 4.170 -0.001 0.000 0.298 24 I C -0.665 175.557 176.117 0.175 0.000 1.128 24 I CA -0.902 60.509 61.300 0.184 0.000 1.031 24 I CB 2.516 40.580 38.000 0.107 0.000 1.235 24 I HN 0.304 nan 8.210 nan 0.000 0.423 28 N N 5.617 124.086 118.700 -0.385 0.000 2.443 28 N HA 0.593 5.332 4.740 -0.001 0.000 0.269 28 N C -1.417 173.853 175.510 -0.400 0.000 0.985 28 N CA -0.313 52.427 53.050 -0.517 0.000 0.921 28 N CB 2.150 39.889 38.487 -1.246 0.000 1.195 28 N HN 0.567 nan 8.380 nan 0.000 0.492 29 L N 3.077 124.073 121.223 -0.378 0.000 2.324 29 L HA 0.467 4.806 4.340 -0.001 0.000 0.274 29 L C -0.475 176.177 176.870 -0.363 0.000 1.012 29 L CA -0.789 53.712 54.840 -0.566 0.000 0.859 29 L CB 1.498 42.803 42.059 -1.257 0.000 1.224 29 L HN 0.026 nan 8.230 nan 0.000 0.429 30 V N 3.523 123.486 119.914 0.082 0.000 2.435 30 V HA 0.442 4.562 4.120 -0.001 0.000 0.290 30 V C 0.091 176.450 176.094 0.442 0.000 1.030 30 V CA -0.613 61.839 62.300 0.254 0.000 0.881 30 V CB 2.188 34.092 31.823 0.136 0.000 0.983 30 V HN 0.658 nan 8.190 nan 0.000 0.445 31 R N 4.931 125.703 120.500 0.454 0.000 2.320 31 R HA 0.540 4.880 4.340 -0.001 0.000 0.319 31 R C -1.049 175.337 176.300 0.144 0.000 0.969 31 R CA -0.579 55.681 56.100 0.266 0.000 0.857 31 R CB 0.752 31.135 30.300 0.139 0.000 1.160 31 R HN 0.700 nan 8.270 nan 0.000 0.491 32 L N 4.862 126.136 121.223 0.086 0.000 2.452 32 L HA 0.326 4.665 4.340 -0.001 0.000 0.267 32 L C 1.041 177.954 176.870 0.072 0.000 1.188 32 L CA -0.330 54.550 54.840 0.067 0.000 0.821 32 L CB 0.521 42.603 42.059 0.039 0.000 1.102 32 L HN 0.565 nan 8.230 nan 0.000 0.470 33 R N 2.136 122.679 120.500 0.071 0.000 2.543 33 R HA 0.385 4.724 4.340 -0.001 0.000 0.268 33 R C -2.319 174.017 176.300 0.060 0.000 1.067 33 R CA -1.532 54.602 56.100 0.056 0.000 1.142 33 R CB 0.434 30.763 30.300 0.048 0.000 1.110 33 R HN 0.261 nan 8.270 nan 0.000 0.549 34 P HA 0.043 nan 4.420 nan 0.000 0.217 34 P C -0.032 177.302 177.300 0.056 0.000 1.153 34 P CA 1.085 64.214 63.100 0.049 0.000 0.843 34 P CB 0.260 31.981 31.700 0.035 0.000 0.794 35 R N 0.540 121.073 120.500 0.054 0.000 2.246 35 R HA 0.741 5.080 4.340 -0.001 0.000 0.332 35 R C 0.332 176.682 176.300 0.083 0.000 0.974 35 R CA -0.444 55.695 56.100 0.064 0.000 0.837 35 R CB -0.620 29.710 30.300 0.049 0.000 1.145 35 R HN 0.248 nan 8.270 nan 0.000 0.467 36 A N 1.295 124.189 122.820 0.124 0.000 2.507 36 A HA 0.518 4.838 4.320 -0.001 0.000 0.235 36 A C 1.092 178.768 177.584 0.153 0.000 1.070 36 A CA 0.465 52.600 52.037 0.164 0.000 0.768 36 A CB 0.231 19.422 19.000 0.318 0.000 1.011 36 A HN 1.953 nan 8.150 nan 0.000 0.502 37 A N 1.439 124.301 122.820 0.070 0.000 3.041 37 A HA 0.523 4.842 4.320 -0.001 0.000 0.307 37 A C -0.600 176.989 177.584 0.009 0.000 1.116 37 A CA -0.434 51.624 52.037 0.036 0.000 1.001 37 A CB -0.400 18.592 19.000 -0.012 0.000 1.112 37 A HN 0.631 nan 8.150 nan 0.000 0.556 38 Y N 1.842 122.150 120.300 0.014 0.000 2.544 38 Y HA 0.269 4.819 4.550 -0.001 0.000 0.330 38 Y C -1.258 174.640 175.900 -0.003 0.000 1.136 38 Y CA -1.512 56.590 58.100 0.003 0.000 1.417 38 Y CB -0.048 38.422 38.460 0.015 0.000 1.229 38 Y HN 0.406 nan 8.280 nan 0.000 0.532 39 P HA 0.095 nan 4.420 nan 0.000 0.271 39 P C 0.225 177.591 177.300 0.110 0.000 1.228 39 P CA 0.874 64.019 63.100 0.075 0.000 0.797 39 P CB -0.032 31.689 31.700 0.036 0.000 0.914 44 T N 0.755 115.301 114.554 -0.014 0.000 2.770 44 T HA 0.508 4.858 4.350 -0.001 0.000 0.281 44 T C 0.981 175.727 174.700 0.076 0.000 0.981 44 T CA 0.762 62.871 62.100 0.014 0.000 0.955 44 T CB 1.053 69.914 68.868 -0.011 0.000 1.060 44 T HN 0.806 nan 8.240 nan 0.000 0.531 45 T N -0.689 113.910 114.554 0.075 0.000 2.881 45 T HA 0.498 4.848 4.350 -0.001 0.000 0.278 45 T C 1.629 176.403 174.700 0.123 0.000 0.982 45 T CA -0.150 62.001 62.100 0.086 0.000 0.989 45 T CB 0.761 69.667 68.868 0.063 0.000 1.058 45 T HN 0.637 nan 8.240 nan 0.000 0.529 46 G N 0.170 109.038 108.800 0.113 0.000 2.404 46 G HA2 0.040 3.999 3.960 -0.001 0.000 0.215 46 G HA3 0.040 3.999 3.960 -0.001 0.000 0.215 46 G C 1.769 176.759 174.900 0.151 0.000 1.174 46 G CA 0.675 45.854 45.100 0.131 0.000 0.780 46 G HN 1.093 nan 8.290 nan 0.000 0.537 47 A N 0.469 123.362 122.820 0.121 0.000 2.015 47 A HA 0.221 4.541 4.320 -0.001 0.000 0.219 47 A C 2.341 180.008 177.584 0.139 0.000 1.163 47 A CA 2.323 54.439 52.037 0.133 0.000 0.646 47 A CB -0.668 18.394 19.000 0.103 0.000 0.806 47 A HN 0.539 nan 8.150 nan 0.000 0.448 48 E N -0.221 120.044 120.200 0.109 0.000 2.047 48 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 48 E C 2.307 178.967 176.600 0.099 0.000 0.987 48 E CA 1.758 58.206 56.400 0.079 0.000 0.799 48 E CB -1.167 28.563 29.700 0.050 0.000 0.752 48 E HN 0.968 nan 8.360 nan 0.000 0.449 49 A N -0.771 122.153 122.820 0.173 0.000 1.940 49 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 49 A C 2.269 179.965 177.584 0.186 0.000 1.176 49 A CA 1.733 53.919 52.037 0.249 0.000 0.631 49 A CB -0.693 18.524 19.000 0.362 0.000 0.814 49 A HN 0.642 nan 8.150 nan 0.000 0.446 50 Y N 0.238 120.585 120.300 0.078 0.000 2.163 50 Y HA -0.054 4.496 4.550 -0.001 0.000 0.288 50 Y C 2.735 178.652 175.900 0.028 0.000 1.136 50 Y CA 1.395 59.538 58.100 0.071 0.000 1.147 50 Y CB -0.381 38.077 38.460 -0.003 0.000 0.987 50 Y HN 0.317 nan 8.280 nan 0.000 0.509 51 A N 0.386 123.293 122.820 0.145 0.000 1.978 51 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 51 A C 2.345 179.878 177.584 -0.085 0.000 1.170 51 A CA 1.770 53.821 52.037 0.024 0.000 0.636 51 A CB -1.457 17.567 19.000 0.041 0.000 0.810 51 A HN 0.611 nan 8.150 nan 0.000 0.448 52 A N -0.641 122.108 122.820 -0.119 0.000 1.842 52 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 52 A C 2.083 179.557 177.584 -0.184 0.000 1.206 52 A CA 1.899 53.775 52.037 -0.269 0.000 0.630 52 A CB -1.236 17.382 19.000 -0.636 0.000 0.839 52 A HN 0.857 nan 8.150 nan 0.000 0.447 53 Y N 1.101 121.233 120.300 -0.282 0.000 2.062 53 Y HA -0.288 4.261 4.550 -0.001 0.000 0.273 53 Y C 2.457 178.175 175.900 -0.303 0.000 1.206 53 Y CA 1.728 59.660 58.100 -0.281 0.000 1.125 53 Y CB -1.170 37.034 38.460 -0.427 0.000 0.951 53 Y HN 0.220 nan 8.280 nan 0.000 0.501 54 G N -0.627 107.889 108.800 -0.472 0.000 2.491 54 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.218 54 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.218 54 G C 1.919 176.651 174.900 -0.280 0.000 1.180 54 G CA 2.471 47.283 45.100 -0.480 0.000 0.774 54 G HN 0.650 nan 8.290 nan 0.000 0.562 55 R N -0.041 120.349 120.500 -0.183 0.000 2.105 55 R HA 0.016 4.356 4.340 -0.001 0.000 0.239 55 R C 2.369 178.608 176.300 -0.102 0.000 1.135 55 R CA 2.607 58.634 56.100 -0.122 0.000 0.967 55 R CB -1.903 28.338 30.300 -0.098 0.000 0.861 55 R HN 0.604 nan 8.270 nan 0.000 0.442 56 D N -0.422 119.919 120.400 -0.099 0.000 2.216 56 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 56 D C 2.304 178.560 176.300 -0.073 0.000 0.960 56 D CA 1.550 55.519 54.000 -0.051 0.000 0.861 56 D CB -0.341 40.467 40.800 0.012 0.000 0.985 56 D HN 0.672 nan 8.370 nan 0.000 0.493 57 S N -0.278 115.329 115.700 -0.156 0.000 2.406 57 S HA 0.166 4.636 4.470 -0.001 0.000 0.228 57 S C 2.493 177.052 174.600 -0.068 0.000 1.020 57 S CA 1.344 59.451 58.200 -0.155 0.000 0.965 57 S CB -0.519 62.468 63.200 -0.356 0.000 0.798 57 S HN 0.628 nan 8.310 nan 0.000 0.488 58 G N 3.348 112.079 108.800 -0.115 0.000 2.587 58 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.217 58 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.217 58 G C -0.552 174.336 174.900 -0.021 0.000 1.240 58 G CA 1.215 46.270 45.100 -0.075 0.000 0.794 58 G HN 0.493 nan 8.290 nan 0.000 0.580 59 P HA -0.161 nan 4.420 nan 0.000 0.219 59 P C 2.191 179.508 177.300 0.027 0.000 1.158 59 P CA 1.743 64.844 63.100 0.002 0.000 0.895 59 P CB -0.290 31.411 31.700 0.001 0.000 0.792 60 V N -1.395 118.550 119.914 0.052 0.000 2.237 60 V HA -0.291 3.828 4.120 -0.001 0.000 0.245 60 V C 2.773 178.923 176.094 0.093 0.000 1.046 60 V CA 2.787 65.138 62.300 0.086 0.000 1.007 60 V CB -1.972 29.939 31.823 0.147 0.000 0.638 60 V HN 0.074 nan 8.190 nan 0.000 0.445 61 F N 0.518 120.537 119.950 0.115 0.000 2.120 61 F HA -0.216 4.311 4.527 -0.001 0.000 0.300 61 F C 2.632 178.465 175.800 0.055 0.000 1.095 61 F CA 3.110 61.187 58.000 0.128 0.000 1.249 61 F CB -1.495 37.587 39.000 0.136 0.000 0.995 61 F HN 0.442 nan 8.300 nan 0.000 0.480 62 E N 0.051 120.264 120.200 0.022 0.000 2.058 62 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 62 E C 2.239 178.850 176.600 0.018 0.000 0.997 62 E CA 1.528 57.930 56.400 0.002 0.000 0.801 62 E CB -1.089 28.607 29.700 -0.005 0.000 0.746 62 E HN 0.742 nan 8.360 nan 0.000 0.450 63 R N -0.573 119.945 120.500 0.031 0.000 2.081 63 R HA 0.037 4.376 4.340 -0.001 0.000 0.235 63 R C 2.371 178.698 176.300 0.045 0.000 1.131 63 R CA 1.414 57.535 56.100 0.034 0.000 0.960 63 R CB -0.333 29.988 30.300 0.037 0.000 0.856 63 R HN 0.461 nan 8.270 nan 0.000 0.436 64 L N -0.440 120.823 121.223 0.067 0.000 2.599 64 L HA 0.172 4.511 4.340 -0.001 0.000 0.230 64 L C 0.946 177.878 176.870 0.104 0.000 1.141 64 L CA 0.575 55.468 54.840 0.089 0.000 0.877 64 L CB 0.424 42.548 42.059 0.110 0.000 1.009 64 L HN 0.634 nan 8.230 nan 0.000 0.447 65 G N -0.030 108.809 108.800 0.065 0.000 2.131 65 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.223 65 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.223 65 G C 0.503 175.385 174.900 -0.031 0.000 0.990 65 G CA -0.239 44.879 45.100 0.030 0.000 0.671 65 G HN 0.487 nan 8.290 nan 0.000 0.521 66 G N -0.596 108.149 108.800 -0.092 0.000 2.483 66 G HA2 0.779 4.739 3.960 -0.001 0.000 0.248 66 G HA3 0.779 4.739 3.960 -0.001 0.000 0.248 66 G C -0.146 174.583 174.900 -0.285 0.000 1.248 66 G CA 0.996 45.814 45.100 -0.471 0.000 0.838 66 G HN 1.498 nan 8.290 nan 0.000 0.566 67 K N 0.729 120.942 120.400 -0.312 0.000 2.525 67 K HA 0.621 4.940 4.320 -0.001 0.000 0.254 67 K C -0.870 175.663 176.600 -0.111 0.000 0.934 67 K CA -0.684 55.513 56.287 -0.151 0.000 0.802 67 K CB 1.888 34.334 32.500 -0.089 0.000 1.295 67 K HN 0.773 nan 8.250 nan 0.000 0.433 68 V N 3.977 123.869 119.914 -0.037 0.000 2.405 68 V HA 0.072 4.191 4.120 -0.001 0.000 0.264 68 V C 1.419 177.560 176.094 0.078 0.000 1.048 68 V CA -0.200 62.133 62.300 0.053 0.000 0.966 68 V CB 0.677 32.518 31.823 0.030 0.000 1.015 68 V HN 0.727 nan 8.190 nan 0.000 0.477 69 V N 5.023 125.020 119.914 0.139 0.000 2.346 69 V HA 0.025 4.144 4.120 -0.001 0.000 0.244 69 V C 0.477 176.735 176.094 0.274 0.000 1.037 69 V CA 1.185 63.593 62.300 0.180 0.000 1.029 69 V CB -0.003 31.951 31.823 0.218 0.000 0.663 69 V HN 0.881 nan 8.190 nan 0.000 0.454 70 W N 0.132 121.502 121.300 0.117 0.000 3.107 70 W HA 0.617 5.277 4.660 -0.000 0.000 0.331 70 W C -1.057 175.555 176.519 0.154 0.000 1.204 70 W CA -0.628 56.784 57.345 0.112 0.000 1.184 70 W CB 1.332 30.854 29.460 0.103 0.000 1.421 70 W HN 0.079 nan 8.180 nan 0.000 0.544 71 Q N 3.930 123.082 119.800 -1.081 0.000 2.430 71 Q HA 0.538 4.878 4.340 -0.001 0.000 0.253 71 Q C -1.420 173.909 176.000 -1.119 0.000 0.945 71 Q CA -0.535 54.655 55.803 -1.021 0.000 0.964 71 Q CB 1.383 29.930 28.738 -0.318 0.000 1.460 71 Q HN 0.859 nan 8.270 nan 0.000 0.428 72 G N 1.746 109.926 108.800 -1.033 0.000 2.714 72 G HA2 0.506 4.466 3.960 -0.001 0.000 0.292 72 G HA3 0.506 4.466 3.960 -0.001 0.000 0.292 72 G C -1.635 173.146 174.900 -0.198 0.000 1.308 72 G CA -0.548 44.276 45.100 -0.460 0.000 0.964 72 G HN 0.531 nan 8.290 nan 0.000 0.484 73 Q N -0.123 119.624 119.800 -0.090 0.000 2.307 73 Q HA 0.413 4.753 4.340 -0.001 0.000 0.262 73 Q C -1.153 174.875 176.000 0.046 0.000 0.961 73 Q CA -0.825 54.957 55.803 -0.035 0.000 0.882 73 Q CB 1.707 30.413 28.738 -0.054 0.000 1.264 73 Q HN 0.435 nan 8.270 nan 0.000 0.446 74 F N 3.597 123.530 119.950 -0.028 0.000 2.578 74 F HA -0.019 4.508 4.527 -0.001 0.000 0.381 74 F C 0.588 176.388 175.800 0.000 0.000 1.069 74 F CA 1.113 59.126 58.000 0.021 0.000 1.231 74 F CB 0.597 39.608 39.000 0.018 0.000 1.086 74 F HN 0.740 nan 8.300 nan 0.000 0.564 75 E N 3.769 123.639 120.200 -0.550 0.000 2.279 75 E HA 0.163 4.513 4.350 -0.001 0.000 0.199 75 E C -0.814 175.493 176.600 -0.488 0.000 0.893 75 E CA 0.019 56.217 56.400 -0.335 0.000 0.978 75 E CB 0.602 30.184 29.700 -0.196 0.000 0.964 75 E HN 0.479 nan 8.360 nan 0.000 0.486 79 I N 0.588 121.189 120.570 0.051 0.000 2.465 79 I HA 0.698 4.867 4.170 -0.001 0.000 0.291 79 I C 0.234 176.398 176.117 0.077 0.000 1.014 79 I CA -0.080 61.252 61.300 0.053 0.000 1.093 79 I CB 1.632 39.657 38.000 0.041 0.000 1.267 79 I HN 0.306 nan 8.210 nan 0.000 0.431 80 G N 6.159 115.001 108.800 0.071 0.000 2.347 80 G HA2 0.080 4.039 3.960 -0.001 0.000 0.477 80 G HA3 0.080 4.039 3.960 -0.001 0.000 0.477 80 G C -3.141 171.801 174.900 0.070 0.000 1.349 80 G CA -1.055 44.096 45.100 0.085 0.000 1.000 80 G HN 0.459 nan 8.290 nan 0.000 0.605 81 P HA 0.500 nan 4.420 nan 0.000 0.276 81 P C 0.934 178.248 177.300 0.024 0.000 1.243 81 P CA 0.770 63.889 63.100 0.033 0.000 0.768 81 P CB 0.985 32.697 31.700 0.020 0.000 0.856 82 Q N 2.330 122.140 119.800 0.015 0.000 2.181 82 Q HA -0.167 4.173 4.340 -0.001 0.000 0.205 82 Q C 1.956 177.928 176.000 -0.046 0.000 0.980 82 Q CA 2.784 58.594 55.803 0.012 0.000 0.862 82 Q CB -1.872 26.873 28.738 0.011 0.000 0.905 82 Q HN 0.719 nan 8.270 nan 0.000 0.429 83 D N 1.191 121.545 120.400 -0.078 0.000 2.126 83 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 83 D C 1.108 177.260 176.300 -0.247 0.000 1.001 83 D CA 1.083 54.993 54.000 -0.150 0.000 0.841 83 D CB -0.496 40.236 40.800 -0.115 0.000 0.949 83 D HN 0.813 nan 8.370 nan 0.000 0.446 84 E N 0.947 121.022 120.200 -0.209 0.000 2.465 84 E HA 0.321 4.670 4.350 -0.001 0.000 0.260 84 E C -0.318 176.030 176.600 -0.421 0.000 0.980 84 E CA 0.491 56.667 56.400 -0.373 0.000 0.927 84 E CB 0.407 30.003 29.700 -0.174 0.000 0.934 84 E HN 0.838 nan 8.360 nan 0.000 0.459 85 H N 2.248 120.734 119.070 -0.973 0.000 3.154 85 H HA 0.216 4.771 4.556 -0.001 0.000 0.330 85 H C -2.073 172.524 175.328 -1.220 0.000 1.033 85 H CA -1.406 53.965 56.048 -1.130 0.000 1.393 85 H CB -0.629 28.711 29.762 -0.704 0.000 1.951 85 H HN 0.455 nan 8.280 nan 0.000 0.466 86 W N 3.382 124.192 121.300 -0.816 0.000 2.469 86 W HA 0.397 5.057 4.660 -0.001 0.000 0.320 86 W C 0.510 176.787 176.519 -0.402 0.000 1.086 86 W CA -0.578 56.554 57.345 -0.354 0.000 1.211 86 W CB 1.537 30.942 29.460 -0.092 0.000 1.298 86 W HN 0.543 nan 8.180 nan 0.000 0.525 87 D N 0.341 120.762 120.400 0.035 0.000 2.327 87 D HA -0.000 4.639 4.640 -0.001 0.000 0.205 87 D C -0.180 176.108 176.300 -0.021 0.000 0.989 87 D CA 1.139 55.113 54.000 -0.043 0.000 0.873 87 D CB 0.336 41.152 40.800 0.027 0.000 0.955 87 D HN 0.340 nan 8.370 nan 0.000 0.515 88 H N -1.149 117.970 119.070 0.082 0.000 2.856 88 H HA 0.445 5.001 4.556 -0.001 0.000 0.355 88 H C -1.070 174.390 175.328 0.219 0.000 1.079 88 H CA -0.558 55.564 56.048 0.122 0.000 1.240 88 H CB 2.092 31.897 29.762 0.072 0.000 1.701 88 H HN -0.341 nan 8.280 nan 0.000 0.527 89 V N 4.855 124.950 119.914 0.301 0.000 2.483 89 V HA 0.580 4.700 4.120 -0.001 0.000 0.297 89 V C -1.072 175.181 176.094 0.266 0.000 1.027 89 V CA -0.830 61.613 62.300 0.238 0.000 0.855 89 V CB 0.540 32.502 31.823 0.231 0.000 0.995 89 V HN 0.702 nan 8.190 nan 0.000 0.424 90 F N 3.056 123.085 119.950 0.132 0.000 2.719 90 F HA 0.804 5.330 4.527 -0.001 0.000 0.309 90 F C -1.560 174.440 175.800 0.333 0.000 1.138 90 F CA -1.399 56.682 58.000 0.135 0.000 0.943 90 F CB 1.457 40.483 39.000 0.043 0.000 1.304 90 F HN 0.256 nan 8.300 nan 0.000 0.445 91 I N 2.518 123.405 120.570 0.527 0.000 2.382 91 I HA 0.669 4.839 4.170 -0.001 0.000 0.286 91 I C -0.308 176.009 176.117 0.333 0.000 1.002 91 I CA -0.933 60.585 61.300 0.363 0.000 1.135 91 I CB 1.589 39.849 38.000 0.435 0.000 1.288 91 I HN 0.955 nan 8.210 nan 0.000 0.448 92 A N 5.802 128.781 122.820 0.264 0.000 2.306 92 A HA 0.545 4.865 4.320 -0.001 0.000 0.314 92 A C -0.376 177.197 177.584 -0.019 0.000 1.164 92 A CA -0.408 51.732 52.037 0.172 0.000 0.822 92 A CB 0.916 20.111 19.000 0.326 0.000 1.130 92 A HN 0.750 nan 8.150 nan 0.000 0.496 93 E N 1.267 121.319 120.200 -0.247 0.000 2.183 93 E HA 0.571 4.920 4.350 -0.001 0.000 0.271 93 E C -1.835 174.547 176.600 -0.364 0.000 0.919 93 E CA -0.339 55.852 56.400 -0.349 0.000 0.781 93 E CB 0.910 30.372 29.700 -0.396 0.000 1.140 93 E HN 0.612 nan 8.360 nan 0.000 0.402 94 Y N 3.215 123.525 120.300 0.016 0.000 2.499 94 Y HA 0.306 4.855 4.550 -0.001 0.000 0.347 94 Y C -1.633 174.307 175.900 0.067 0.000 0.987 94 Y CA -2.019 56.139 58.100 0.096 0.000 1.044 94 Y CB 1.970 40.564 38.460 0.223 0.000 1.245 94 Y HN 0.488 nan 8.280 nan 0.000 0.461 95 P HA 0.011 nan 4.420 nan 0.000 0.236 95 P C -0.590 176.789 177.300 0.131 0.000 1.177 95 P CA 0.724 63.902 63.100 0.131 0.000 0.773 95 P CB 0.660 32.420 31.700 0.100 0.000 0.878 96 S N -2.772 113.031 115.700 0.173 0.000 2.552 96 S HA 0.190 4.659 4.470 -0.001 0.000 0.272 96 S C 0.364 175.040 174.600 0.126 0.000 1.150 96 S CA -0.698 57.570 58.200 0.112 0.000 0.849 96 S CB 1.480 64.729 63.200 0.083 0.000 1.113 96 S HN -0.208 nan 8.310 nan 0.000 0.458 97 V N 1.347 121.279 119.914 0.031 0.000 2.469 97 V HA -0.119 4.000 4.120 -0.001 0.000 0.251 97 V C 2.511 178.685 176.094 0.132 0.000 1.064 97 V CA 2.774 65.071 62.300 -0.005 0.000 1.066 97 V CB -0.990 30.691 31.823 -0.236 0.000 0.667 97 V HN 1.065 nan 8.190 nan 0.000 0.461 98 A N -0.522 122.349 122.820 0.085 0.000 1.929 98 A HA 0.021 4.341 4.320 -0.001 0.000 0.216 98 A C 2.415 180.068 177.584 0.114 0.000 1.176 98 A CA 1.758 53.846 52.037 0.084 0.000 0.628 98 A CB -0.801 18.227 19.000 0.046 0.000 0.816 98 A HN 0.708 nan 8.150 nan 0.000 0.444 99 A N -0.955 121.950 122.820 0.141 0.000 1.883 99 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 99 A C 2.066 179.735 177.584 0.141 0.000 1.186 99 A CA 1.648 53.780 52.037 0.158 0.000 0.624 99 A CB -0.791 18.346 19.000 0.227 0.000 0.822 99 A HN 0.638 nan 8.150 nan 0.000 0.444 100 F N 0.372 120.310 119.950 -0.021 0.000 2.095 100 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 100 F C 2.335 178.084 175.800 -0.085 0.000 1.104 100 F CA 2.023 59.895 58.000 -0.214 0.000 1.232 100 F CB -0.209 38.671 39.000 -0.200 0.000 0.987 100 F HN 0.043 nan 8.300 nan 0.000 0.475 101 V N 0.082 120.166 119.914 0.282 0.000 2.295 101 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 101 V C 1.442 177.532 176.094 -0.007 0.000 1.049 101 V CA 1.358 63.758 62.300 0.167 0.000 1.024 101 V CB -0.556 31.337 31.823 0.118 0.000 0.648 101 V HN 0.196 nan 8.190 nan 0.000 0.447 105 R N 0.958 121.394 120.500 -0.106 0.000 2.290 105 R HA 0.096 4.436 4.340 -0.001 0.000 0.197 105 R C 0.528 176.830 176.300 0.004 0.000 0.913 105 R CA 0.003 56.089 56.100 -0.022 0.000 1.040 105 R CB 0.360 30.652 30.300 -0.012 0.000 0.992 105 R HN 0.118 nan 8.270 nan 0.000 0.500 106 D N 1.724 122.127 120.400 0.005 0.000 2.450 106 D HA 0.001 4.640 4.640 -0.001 0.000 0.247 106 D C -1.492 174.859 176.300 0.084 0.000 1.162 106 D CA -2.035 51.995 54.000 0.050 0.000 0.879 106 D CB 1.272 42.115 40.800 0.071 0.000 1.163 106 D HN -0.160 nan 8.370 nan 0.000 0.472 107 P HA -0.257 nan 4.420 nan 0.000 0.221 107 P C 1.561 178.901 177.300 0.067 0.000 1.160 107 P CA 1.253 64.385 63.100 0.054 0.000 0.933 107 P CB 0.074 31.796 31.700 0.038 0.000 0.793 108 V N -1.981 117.978 119.914 0.074 0.000 2.295 108 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 108 V C 2.452 178.600 176.094 0.090 0.000 1.049 108 V CA 1.876 64.217 62.300 0.068 0.000 1.024 108 V CB -1.609 30.250 31.823 0.062 0.000 0.648 108 V HN 0.022 nan 8.190 nan 0.000 0.447 109 Y N 1.071 121.382 120.300 0.017 0.000 2.089 109 Y HA -0.243 4.306 4.550 -0.001 0.000 0.282 109 Y C 2.929 178.829 175.900 0.001 0.000 1.139 109 Y CA 1.968 60.082 58.100 0.023 0.000 1.123 109 Y CB -0.203 38.257 38.460 0.001 0.000 0.980 109 Y HN -0.015 nan 8.280 nan 0.000 0.493 110 R N -0.225 120.438 120.500 0.272 0.000 2.140 110 R HA -0.288 4.052 4.340 -0.001 0.000 0.250 110 R C 2.410 178.725 176.300 0.025 0.000 1.150 110 R CA 2.181 58.371 56.100 0.149 0.000 0.966 110 R CB -0.740 29.612 30.300 0.087 0.000 0.869 110 R HN 0.637 nan 8.270 nan 0.000 0.445 111 E N 0.350 120.551 120.200 0.001 0.000 2.072 111 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 111 E C 1.835 178.368 176.600 -0.110 0.000 0.985 111 E CA 1.135 57.504 56.400 -0.051 0.000 0.801 111 E CB -0.498 29.189 29.700 -0.021 0.000 0.750 111 E HN 0.540 nan 8.360 nan 0.000 0.452 112 A N 0.121 122.889 122.820 -0.086 0.000 2.119 112 A HA 0.195 4.514 4.320 -0.001 0.000 0.217 112 A C 2.519 179.974 177.584 -0.216 0.000 1.153 112 A CA 1.276 53.283 52.037 -0.050 0.000 0.692 112 A CB -0.353 18.630 19.000 -0.028 0.000 0.799 112 A HN 0.583 nan 8.150 nan 0.000 0.458 113 V N -0.086 119.611 119.914 -0.362 0.000 2.871 113 V HA -0.090 4.030 4.120 -0.001 0.000 0.256 113 V C 2.868 178.732 176.094 -0.384 0.000 1.082 113 V CA 2.406 64.400 62.300 -0.509 0.000 1.105 113 V CB -0.557 31.099 31.823 -0.278 0.000 0.713 113 V HN 0.666 nan 8.190 nan 0.000 0.473 114 K N -1.013 119.204 120.400 -0.306 0.000 2.113 114 K HA -0.291 4.029 4.320 -0.001 0.000 0.208 114 K C 1.906 178.264 176.600 -0.404 0.000 1.047 114 K CA 2.171 58.262 56.287 -0.326 0.000 0.928 114 K CB -1.196 31.114 32.500 -0.316 0.000 0.716 114 K HN 0.778 nan 8.250 nan 0.000 0.446 115 H N -0.308 118.617 119.070 -0.240 0.000 2.293 115 H HA -0.078 4.477 4.556 -0.001 0.000 0.300 115 H C 2.373 177.522 175.328 -0.298 0.000 1.082 115 H CA 1.774 57.688 56.048 -0.225 0.000 1.308 115 H CB -0.110 29.632 29.762 -0.034 0.000 1.375 115 H HN 0.526 nan 8.280 nan 0.000 0.495 116 R N 1.182 121.488 120.500 -0.323 0.000 2.091 116 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 116 R C 2.053 178.217 176.300 -0.227 0.000 1.136 116 R CA 1.328 57.194 56.100 -0.390 0.000 0.959 116 R CB -0.030 29.664 30.300 -1.010 0.000 0.856 116 R HN 0.403 nan 8.270 nan 0.000 0.437 117 Q N -0.382 119.254 119.800 -0.272 0.000 2.197 117 Q HA -0.157 4.183 4.340 -0.001 0.000 0.207 117 Q C 1.895 177.786 176.000 -0.181 0.000 0.984 117 Q CA 1.789 57.474 55.803 -0.196 0.000 0.869 117 Q CB -0.058 28.560 28.738 -0.200 0.000 0.906 117 Q HN 0.490 nan 8.270 nan 0.000 0.426 118 A N -0.085 122.568 122.820 -0.278 0.000 2.132 118 A HA 0.225 4.545 4.320 -0.001 0.000 0.213 118 A C 1.981 179.482 177.584 -0.139 0.000 1.154 118 A CA 0.984 52.829 52.037 -0.321 0.000 0.753 118 A CB 0.016 18.518 19.000 -0.830 0.000 0.826 118 A HN 0.323 nan 8.150 nan 0.000 0.469 119 A N -0.707 122.089 122.820 -0.040 0.000 2.063 119 A HA 0.432 4.752 4.320 -0.001 0.000 0.211 119 A C 0.710 178.362 177.584 0.112 0.000 1.177 119 A CA 0.334 52.427 52.037 0.093 0.000 0.759 119 A CB -0.067 19.061 19.000 0.214 0.000 0.857 119 A HN 0.219 nan 8.150 nan 0.000 0.468 120 V N 0.992 120.967 119.914 0.101 0.000 2.461 120 V HA 0.489 4.609 4.120 -0.001 0.000 0.275 120 V C 1.498 177.643 176.094 0.084 0.000 1.047 120 V CA 0.533 62.905 62.300 0.120 0.000 0.955 120 V CB 0.619 32.526 31.823 0.140 0.000 0.988 120 V HN 0.652 nan 8.190 nan 0.000 0.471 121 E N 3.241 123.495 120.200 0.091 0.000 2.122 121 E HA 0.036 4.385 4.350 -0.001 0.000 0.190 121 E C 0.619 177.281 176.600 0.103 0.000 0.977 121 E CA 1.263 57.706 56.400 0.072 0.000 0.820 121 E CB 0.184 29.912 29.700 0.047 0.000 0.770 121 E HN 0.883 nan 8.360 nan 0.000 0.462 122 D N -2.042 118.456 120.400 0.162 0.000 2.706 122 D HA 0.422 5.062 4.640 -0.001 0.000 0.227 122 D C -1.191 175.324 176.300 0.358 0.000 1.233 122 D CA 0.391 54.534 54.000 0.239 0.000 0.768 122 D CB 1.777 42.710 40.800 0.222 0.000 1.490 122 D HN 0.347 nan 8.370 nan 0.000 0.458 123 S N 1.687 117.569 115.700 0.303 0.000 2.638 123 S HA 0.897 5.366 4.470 -0.001 0.000 0.274 123 S C -1.314 173.293 174.600 0.011 0.000 1.157 123 S CA -1.053 57.259 58.200 0.186 0.000 0.826 123 S CB 2.129 65.412 63.200 0.137 0.000 1.139 123 S HN 0.407 nan 8.310 nan 0.000 0.474 124 R N 0.191 120.569 120.500 -0.203 0.000 2.686 124 R HA 0.698 5.038 4.340 -0.001 0.000 0.283 124 R C -1.841 174.352 176.300 -0.178 0.000 0.978 124 R CA -0.786 55.186 56.100 -0.212 0.000 0.897 124 R CB 1.416 31.519 30.300 -0.328 0.000 1.192 124 R HN 0.714 nan 8.270 nan 0.000 0.457 125 L N 3.470 124.623 121.223 -0.116 0.000 2.518 125 L HA 0.529 4.868 4.340 -0.001 0.000 0.262 125 L C -1.396 175.430 176.870 -0.073 0.000 0.982 125 L CA -0.228 54.557 54.840 -0.091 0.000 0.873 125 L CB 1.063 43.092 42.059 -0.049 0.000 1.198 125 L HN 0.596 nan 8.230 nan 0.000 0.427 126 I N 3.815 124.345 120.570 -0.068 0.000 2.412 126 I HA 0.515 4.685 4.170 -0.001 0.000 0.296 126 I C 0.076 176.193 176.117 0.000 0.000 0.987 126 I CA -0.738 60.541 61.300 -0.035 0.000 1.180 126 I CB 1.762 39.734 38.000 -0.046 0.000 1.340 126 I HN 0.604 nan 8.210 nan 0.000 0.455 127 R N 6.892 127.410 120.500 0.030 0.000 2.254 127 R HA 0.681 5.020 4.340 -0.001 0.000 0.318 127 R C -1.749 174.572 176.300 0.036 0.000 1.031 127 R CA -0.292 55.843 56.100 0.059 0.000 0.905 127 R CB 0.689 31.058 30.300 0.116 0.000 1.050 127 R HN 0.636 nan 8.270 nan 0.000 0.456 128 L N 3.374 124.632 121.223 0.058 0.000 2.386 128 L HA 0.487 4.827 4.340 -0.001 0.000 0.271 128 L C -0.153 176.745 176.870 0.047 0.000 0.993 128 L CA -0.794 54.067 54.840 0.035 0.000 0.819 128 L CB 1.963 44.038 42.059 0.026 0.000 1.294 128 L HN 0.723 nan 8.230 nan 0.000 0.414 129 K N 3.871 124.272 120.400 0.000 0.000 2.250 129 K HA 0.484 4.804 4.320 -0.001 0.000 0.280 129 K C -2.425 174.144 176.600 -0.052 0.000 1.098 129 K CA -1.545 54.741 56.287 -0.002 0.000 0.916 129 K CB -0.503 31.986 32.500 -0.018 0.000 1.209 129 K HN 0.412 nan 8.250 nan 0.000 0.461 130 P HA 0.227 nan 4.420 nan 0.000 0.267 130 P C -0.715 176.501 177.300 -0.140 0.000 1.200 130 P CA -0.163 62.782 63.100 -0.258 0.000 0.772 130 P CB 0.649 32.075 31.700 -0.456 0.000 0.855 131 L N 0.268 121.406 121.223 -0.141 0.000 2.257 131 L HA 0.654 4.994 4.340 -0.001 0.000 0.257 131 L C 0.909 177.731 176.870 -0.081 0.000 1.033 131 L CA -1.373 53.414 54.840 -0.088 0.000 0.835 131 L CB 0.874 42.887 42.059 -0.077 0.000 1.398 131 L HN 0.214 nan 8.230 nan 0.000 0.429 132 K N 1.255 121.622 120.400 -0.055 0.000 2.383 132 K HA 0.448 4.767 4.320 -0.001 0.000 0.286 132 K C -1.894 174.676 176.600 -0.050 0.000 1.051 132 K CA -1.231 55.029 56.287 -0.045 0.000 0.974 132 K CB -1.356 31.126 32.500 -0.030 0.000 0.968 132 K HN 0.484 nan 8.250 nan 0.000 0.475 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 133 P CB 0.000 31.672 31.700 -0.046 0.000 0.726