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 2qq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVLDELYRE ILLDHYQSPR NFGVLPQATK QAGGMNPSCG DQVEVMVLLE DATA SEQUENCE GDTIADIRFQ GQGCAISTAS ASLMTEAVKG KKVAEALELS RKFQAMVVEG DATA SEQUENCE APPDPTLGDL LALQGVAKLP ARVKCATLAW HALEEALR 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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 S N 0.619 116.286 115.700 -0.054 0.000 2.392 2 S HA -0.139 4.328 4.470 -0.005 0.000 0.225 2 S C 1.630 176.187 174.600 -0.072 0.000 1.041 2 S CA 2.054 60.224 58.200 -0.050 0.000 1.100 2 S CB -0.247 62.931 63.200 -0.036 0.000 1.029 2 S HN 0.676 nan 8.310 nan 0.000 0.424 3 V N 2.034 121.901 119.914 -0.079 0.000 2.392 3 V HA -0.142 3.975 4.120 -0.005 0.000 0.249 3 V C 2.172 178.167 176.094 -0.165 0.000 1.059 3 V CA 1.471 63.715 62.300 -0.093 0.000 1.051 3 V CB -0.827 30.950 31.823 -0.076 0.000 0.658 3 V HN 0.379 nan 8.190 nan 0.000 0.455 4 L N -0.424 120.655 121.223 -0.240 0.000 2.156 4 L HA -0.105 4.233 4.340 -0.005 0.000 0.208 4 L C 2.417 178.974 176.870 -0.521 0.000 1.095 4 L CA 1.201 55.733 54.840 -0.513 0.000 0.770 4 L CB -0.603 41.126 42.059 -0.551 0.000 0.914 4 L HN 0.351 nan 8.230 nan 0.000 0.439 5 D N 0.338 120.601 120.400 -0.228 0.000 2.092 5 D HA -0.203 4.434 4.640 -0.005 0.000 0.193 5 D C 2.036 178.312 176.300 -0.042 0.000 0.994 5 D CA 1.360 55.310 54.000 -0.083 0.000 0.828 5 D CB -0.024 40.755 40.800 -0.034 0.000 0.963 5 D HN 0.382 nan 8.370 nan 0.000 0.450 6 E N -0.094 120.073 120.200 -0.055 0.000 2.150 6 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 6 E C 2.096 178.696 176.600 -0.001 0.000 0.985 6 E CA 0.178 56.568 56.400 -0.016 0.000 0.814 6 E CB 0.002 29.690 29.700 -0.020 0.000 0.752 6 E HN 0.098 nan 8.360 nan 0.000 0.466 7 L N 0.211 121.400 121.223 -0.056 0.000 2.109 7 L HA -0.138 4.200 4.340 -0.005 0.000 0.207 7 L C 1.926 178.884 176.870 0.147 0.000 1.086 7 L CA 1.589 56.428 54.840 -0.002 0.000 0.760 7 L CB -0.510 41.503 42.059 -0.077 0.000 0.910 7 L HN 0.194 nan 8.230 nan 0.000 0.437 8 Y N -0.935 119.383 120.300 0.030 0.000 2.242 8 Y HA -0.254 4.293 4.550 -0.005 0.000 0.291 8 Y C 2.806 178.729 175.900 0.038 0.000 1.137 8 Y CA 0.727 58.848 58.100 0.034 0.000 1.181 8 Y CB -0.127 38.347 38.460 0.023 0.000 0.989 8 Y HN 0.207 nan 8.280 nan 0.000 0.527 9 R N 0.880 121.494 120.500 0.190 0.000 2.073 9 R HA -0.174 4.164 4.340 -0.005 0.000 0.234 9 R C 1.881 178.248 176.300 0.111 0.000 1.134 9 R CA 1.652 57.822 56.100 0.115 0.000 0.952 9 R CB -0.062 30.281 30.300 0.072 0.000 0.850 9 R HN 0.249 nan 8.270 nan 0.000 0.433 10 E N 0.654 120.920 120.200 0.110 0.000 2.106 10 E HA -0.168 4.179 4.350 -0.005 0.000 0.192 10 E C 2.100 178.781 176.600 0.135 0.000 0.984 10 E CA 1.056 57.517 56.400 0.103 0.000 0.806 10 E CB -0.184 29.564 29.700 0.080 0.000 0.750 10 E HN 0.471 nan 8.360 nan 0.000 0.458 11 I N 0.933 121.608 120.570 0.175 0.000 2.179 11 I HA -0.290 3.877 4.170 -0.005 0.000 0.242 11 I C 2.459 178.728 176.117 0.252 0.000 1.088 11 I CA 0.989 62.425 61.300 0.227 0.000 1.357 11 I CB -0.269 37.860 38.000 0.214 0.000 1.051 11 I HN 0.059 nan 8.210 nan 0.000 0.409 12 L N -0.258 121.068 121.223 0.171 0.000 2.046 12 L HA -0.226 4.112 4.340 -0.005 0.000 0.208 12 L C 2.583 179.566 176.870 0.188 0.000 1.077 12 L CA 0.942 55.872 54.840 0.150 0.000 0.747 12 L CB -0.585 41.524 42.059 0.084 0.000 0.896 12 L HN 0.291 nan 8.230 nan 0.000 0.432 13 L N 0.445 121.763 121.223 0.159 0.000 2.046 13 L HA -0.244 4.093 4.340 -0.005 0.000 0.208 13 L C 2.141 179.130 176.870 0.197 0.000 1.077 13 L CA 2.016 56.970 54.840 0.189 0.000 0.747 13 L CB -0.625 41.511 42.059 0.129 0.000 0.896 13 L HN 0.234 nan 8.230 nan 0.000 0.432 14 D N -1.451 119.027 120.400 0.131 0.000 2.104 14 D HA -0.255 4.382 4.640 -0.005 0.000 0.194 14 D C 2.071 178.348 176.300 -0.038 0.000 0.994 14 D CA 1.687 55.705 54.000 0.029 0.000 0.830 14 D CB -0.161 40.642 40.800 0.005 0.000 0.959 14 D HN 0.540 nan 8.370 nan 0.000 0.452 15 H N -1.630 117.481 119.070 0.068 0.000 2.470 15 H HA -0.085 4.469 4.556 -0.004 0.000 0.289 15 H C 1.693 177.054 175.328 0.055 0.000 1.033 15 H CA 1.126 57.202 56.048 0.048 0.000 1.331 15 H CB -0.096 29.691 29.762 0.042 0.000 1.414 15 H HN 0.340 nan 8.280 nan 0.000 0.545 16 Y N 2.073 122.418 120.300 0.075 0.000 2.184 16 Y HA -0.159 4.389 4.550 -0.003 0.000 0.290 16 Y C 2.380 178.265 175.900 -0.025 0.000 1.129 16 Y CA 1.333 59.446 58.100 0.020 0.000 1.144 16 Y CB -0.161 38.313 38.460 0.024 0.000 0.995 16 Y HN 0.033 nan 8.280 nan 0.000 0.513 17 Q N -0.236 119.413 119.800 -0.252 0.000 2.079 17 Q HA -0.010 4.327 4.340 -0.005 0.000 0.200 17 Q C 0.261 176.099 176.000 -0.271 0.000 0.974 17 Q CA 1.409 56.994 55.803 -0.362 0.000 0.840 17 Q CB 0.020 28.686 28.738 -0.120 0.000 0.898 17 Q HN 0.269 nan 8.270 nan 0.000 0.430 18 S N 1.703 117.293 115.700 -0.184 0.000 2.158 18 S HA 0.262 4.729 4.470 -0.005 0.000 0.160 18 S C -2.519 171.994 174.600 -0.144 0.000 1.693 18 S CA -1.030 57.074 58.200 -0.160 0.000 1.251 18 S CB 1.134 64.259 63.200 -0.125 0.000 1.153 18 S HN 0.121 nan 8.310 nan 0.000 0.439 19 P HA 0.212 nan 4.420 nan 0.000 0.268 19 P C -0.329 177.009 177.300 0.064 0.000 1.204 19 P CA -0.382 62.706 63.100 -0.021 0.000 0.768 19 P CB 0.689 32.287 31.700 -0.170 0.000 0.842 20 R N 2.128 122.736 120.500 0.180 0.000 2.528 20 R HA 0.268 4.606 4.340 -0.005 0.000 0.271 20 R C 0.639 177.085 176.300 0.243 0.000 1.056 20 R CA -0.398 55.798 56.100 0.160 0.000 1.117 20 R CB -0.372 30.019 30.300 0.152 0.000 1.085 20 R HN 0.443 nan 8.270 nan 0.000 0.530 21 N N 0.937 119.728 118.700 0.152 0.000 2.688 21 N HA -0.265 4.473 4.740 -0.005 0.000 0.258 21 N C -1.275 174.307 175.510 0.120 0.000 1.016 21 N CA 0.777 53.903 53.050 0.128 0.000 0.747 21 N CB -0.811 37.761 38.487 0.142 0.000 0.895 21 N HN 0.326 nan 8.380 nan 0.000 0.543 22 F N 0.563 120.401 119.950 -0.187 0.000 2.427 22 F HA 0.682 5.205 4.527 -0.006 0.000 0.348 22 F C 0.703 176.317 175.800 -0.309 0.000 1.125 22 F CA 0.619 58.343 58.000 -0.460 0.000 0.989 22 F CB 1.144 39.865 39.000 -0.465 0.000 1.165 22 F HN 0.376 nan 8.300 nan 0.000 0.442 23 G N 3.185 111.490 108.800 -0.825 0.000 2.361 23 G HA2 0.319 4.276 3.960 -0.005 0.000 0.331 23 G HA3 0.319 4.276 3.960 -0.005 0.000 0.331 23 G C -1.665 173.011 174.900 -0.373 0.000 1.324 23 G CA -0.527 44.204 45.100 -0.615 0.000 0.984 23 G HN 1.314 nan 8.290 nan 0.000 0.586 24 V N -0.858 118.897 119.914 -0.264 0.000 2.686 24 V HA 0.760 4.877 4.120 -0.005 0.000 0.295 24 V C 0.269 176.291 176.094 -0.120 0.000 1.055 24 V CA -0.604 61.594 62.300 -0.170 0.000 1.050 24 V CB 1.328 33.072 31.823 -0.132 0.000 0.984 24 V HN 1.481 nan 8.190 nan 0.000 0.482 25 L N 7.962 129.133 121.223 -0.087 0.000 2.257 25 L HA 0.583 4.921 4.340 -0.005 0.000 0.290 25 L C -1.637 175.203 176.870 -0.049 0.000 1.044 25 L CA -1.478 53.326 54.840 -0.059 0.000 0.810 25 L CB 1.050 43.084 42.059 -0.042 0.000 1.193 25 L HN 0.538 nan 8.230 nan 0.000 0.425 26 P HA -0.193 nan 4.420 nan 0.000 0.212 26 P C -0.042 177.241 177.300 -0.028 0.000 1.178 26 P CA 1.403 64.481 63.100 -0.037 0.000 0.915 26 P CB 0.170 31.850 31.700 -0.033 0.000 0.788 27 Q N -0.404 119.381 119.800 -0.024 0.000 2.294 27 Q HA 0.440 4.777 4.340 -0.005 0.000 0.256 27 Q C 0.062 176.052 176.000 -0.016 0.000 0.907 27 Q CA -0.372 55.420 55.803 -0.018 0.000 0.954 27 Q CB -1.074 27.655 28.738 -0.015 0.000 1.102 27 Q HN 0.095 nan 8.270 nan 0.000 0.429 28 A N 0.210 123.019 122.820 -0.019 0.000 2.546 28 A HA 0.172 4.489 4.320 -0.005 0.000 0.243 28 A C 0.901 178.479 177.584 -0.012 0.000 1.063 28 A CA 0.097 52.124 52.037 -0.016 0.000 0.757 28 A CB 0.321 19.310 19.000 -0.019 0.000 0.991 28 A HN 0.408 nan 8.150 nan 0.000 0.503 29 T N 2.167 116.716 114.554 -0.008 0.000 2.809 29 T HA 0.051 4.399 4.350 -0.005 0.000 0.260 29 T C 0.775 175.473 174.700 -0.004 0.000 1.039 29 T CA 1.391 63.488 62.100 -0.005 0.000 1.141 29 T CB -0.073 68.793 68.868 -0.003 0.000 0.869 29 T HN 0.712 nan 8.240 nan 0.000 0.437 30 K N 0.392 120.790 120.400 -0.003 0.000 2.444 30 K HA 0.626 4.944 4.320 -0.005 0.000 0.252 30 K C -1.092 175.507 176.600 -0.002 0.000 0.993 30 K CA -0.737 55.550 56.287 -0.001 0.000 0.847 30 K CB 2.410 34.911 32.500 0.003 0.000 1.340 30 K HN -0.006 nan 8.250 nan 0.000 0.446 31 Q N 1.016 120.817 119.800 0.001 0.000 2.313 31 Q HA 0.566 4.903 4.340 -0.005 0.000 0.255 31 Q C -2.192 173.813 176.000 0.009 0.000 0.944 31 Q CA -0.527 55.277 55.803 0.003 0.000 0.881 31 Q CB 2.051 30.787 28.738 -0.003 0.000 1.375 31 Q HN 0.771 nan 8.270 nan 0.000 0.422 32 A N 2.057 124.886 122.820 0.015 0.000 2.413 32 A HA 1.005 5.323 4.320 -0.005 0.000 0.307 32 A C -0.652 176.951 177.584 0.031 0.000 1.087 32 A CA -0.049 52.002 52.037 0.023 0.000 0.750 32 A CB 1.964 20.982 19.000 0.030 0.000 1.296 32 A HN 0.728 nan 8.150 nan 0.000 0.423 33 G N -1.014 107.807 108.800 0.036 0.000 2.658 33 G HA2 0.806 4.763 3.960 -0.005 0.000 0.292 33 G HA3 0.806 4.763 3.960 -0.005 0.000 0.292 33 G C -0.361 174.571 174.900 0.054 0.000 1.320 33 G CA -0.343 44.784 45.100 0.045 0.000 0.933 33 G HN 1.616 nan 8.290 nan 0.000 0.476 34 G N -1.076 107.762 108.800 0.064 0.000 2.677 34 G HA2 0.599 4.556 3.960 -0.005 0.000 0.291 34 G HA3 0.599 4.556 3.960 -0.005 0.000 0.291 34 G C -1.208 173.736 174.900 0.072 0.000 1.435 34 G CA -0.746 44.397 45.100 0.071 0.000 0.826 34 G HN 0.613 nan 8.290 nan 0.000 0.491 35 M N 0.331 119.971 119.600 0.068 0.000 2.593 35 M HA 0.421 4.898 4.480 -0.005 0.000 0.290 35 M C -1.102 175.238 176.300 0.066 0.000 1.244 35 M CA -0.920 54.419 55.300 0.065 0.000 0.857 35 M CB 2.914 35.545 32.600 0.051 0.000 1.738 35 M HN 0.467 nan 8.290 nan 0.000 0.461 36 N N 2.051 120.789 118.700 0.065 0.000 2.791 36 N HA 0.332 5.069 4.740 -0.005 0.000 0.265 36 N C -2.158 173.382 175.510 0.049 0.000 1.580 36 N CA -1.878 51.209 53.050 0.061 0.000 0.809 36 N CB 1.069 39.598 38.487 0.070 0.000 1.178 36 N HN 0.243 nan 8.380 nan 0.000 0.499 37 P HA -0.198 nan 4.420 nan 0.000 0.220 37 P C 1.036 178.355 177.300 0.031 0.000 1.144 37 P CA 1.092 64.213 63.100 0.035 0.000 0.800 37 P CB 0.243 31.961 31.700 0.029 0.000 0.772 38 S N -1.427 114.292 115.700 0.031 0.000 2.383 38 S HA -0.132 4.336 4.470 -0.005 0.000 0.227 38 S C 2.236 176.852 174.600 0.028 0.000 1.026 38 S CA 1.247 59.463 58.200 0.027 0.000 0.981 38 S CB -1.517 61.698 63.200 0.025 0.000 0.818 38 S HN 0.277 nan 8.310 nan 0.000 0.472 39 C N 0.784 120.104 119.300 0.034 0.000 2.611 39 C HA 0.594 5.051 4.460 -0.005 0.000 0.282 39 C C 1.891 176.905 174.990 0.039 0.000 1.321 39 C CA 0.484 59.523 59.018 0.035 0.000 1.747 39 C CB -0.745 27.018 27.740 0.038 0.000 2.124 39 C HN 0.996 nan 8.230 nan 0.000 0.531 40 G N 1.797 110.623 108.800 0.043 0.000 2.131 40 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.201 40 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.201 40 G C -0.714 174.220 174.900 0.057 0.000 1.000 40 G CA 0.249 45.376 45.100 0.046 0.000 0.680 40 G HN 0.559 nan 8.290 nan 0.000 0.514 41 D N 0.252 120.690 120.400 0.062 0.000 2.225 41 D HA 0.549 5.186 4.640 -0.005 0.000 0.249 41 D C 0.365 176.712 176.300 0.079 0.000 1.052 41 D CA 0.180 54.226 54.000 0.076 0.000 0.909 41 D CB 1.579 42.425 40.800 0.076 0.000 1.186 41 D HN 0.519 nan 8.370 nan 0.000 0.431 42 Q N 0.823 120.680 119.800 0.095 0.000 2.284 42 Q HA 0.566 4.903 4.340 -0.005 0.000 0.269 42 Q C -2.254 173.822 176.000 0.126 0.000 1.026 42 Q CA -0.730 55.129 55.803 0.095 0.000 0.831 42 Q CB 2.394 31.181 28.738 0.081 0.000 1.322 42 Q HN 0.295 nan 8.270 nan 0.000 0.419 43 V N 2.420 122.404 119.914 0.117 0.000 2.925 43 V HA 0.665 4.782 4.120 -0.005 0.000 0.311 43 V C -1.897 174.268 176.094 0.118 0.000 1.104 43 V CA -0.359 62.033 62.300 0.153 0.000 0.954 43 V CB 2.449 34.342 31.823 0.118 0.000 1.022 43 V HN 0.941 nan 8.190 nan 0.000 0.427 44 E N 3.350 123.634 120.200 0.140 0.000 2.246 44 E HA 0.660 5.008 4.350 -0.005 0.000 0.266 44 E C -1.794 174.866 176.600 0.099 0.000 0.880 44 E CA -0.324 56.126 56.400 0.084 0.000 0.762 44 E CB 2.127 31.853 29.700 0.042 0.000 1.180 44 E HN 0.515 nan 8.360 nan 0.000 0.416 45 V N 5.634 125.582 119.914 0.058 0.000 2.459 45 V HA 0.524 4.641 4.120 -0.005 0.000 0.295 45 V C -0.172 175.932 176.094 0.016 0.000 1.029 45 V CA -0.510 61.815 62.300 0.043 0.000 0.874 45 V CB 1.435 33.253 31.823 -0.008 0.000 0.985 45 V HN 0.764 nan 8.190 nan 0.000 0.438 46 M N 5.788 125.394 119.600 0.011 0.000 2.321 46 M HA 0.689 5.166 4.480 -0.005 0.000 0.315 46 M C -0.828 175.467 176.300 -0.009 0.000 1.052 46 M CA -0.834 54.463 55.300 -0.006 0.000 0.936 46 M CB 2.144 34.733 32.600 -0.019 0.000 1.639 46 M HN 0.548 nan 8.290 nan 0.000 0.433 47 V N 1.617 121.525 119.914 -0.010 0.000 2.769 47 V HA 0.776 4.893 4.120 -0.005 0.000 0.312 47 V C -1.380 174.708 176.094 -0.009 0.000 1.061 47 V CA -0.960 61.334 62.300 -0.011 0.000 0.931 47 V CB 2.083 33.899 31.823 -0.011 0.000 1.010 47 V HN 0.792 nan 8.190 nan 0.000 0.433 48 L N 5.162 126.380 121.223 -0.009 0.000 2.295 48 L HA 0.649 4.986 4.340 -0.005 0.000 0.281 48 L C -0.827 176.040 176.870 -0.005 0.000 1.018 48 L CA -0.267 54.569 54.840 -0.007 0.000 0.841 48 L CB 0.741 42.795 42.059 -0.009 0.000 1.218 48 L HN 0.750 nan 8.230 nan 0.000 0.424 49 L N 4.893 126.114 121.223 -0.003 0.000 2.295 49 L HA 0.504 4.842 4.340 -0.005 0.000 0.285 49 L C 0.010 176.880 176.870 0.000 0.000 1.035 49 L CA -0.397 54.443 54.840 -0.000 0.000 0.806 49 L CB 1.379 43.439 42.059 0.002 0.000 1.214 49 L HN 0.566 nan 8.230 nan 0.000 0.426 50 E N 3.070 123.270 120.200 0.001 0.000 2.546 50 E HA 0.391 4.738 4.350 -0.005 0.000 0.227 50 E C 0.580 177.182 176.600 0.003 0.000 1.009 50 E CA -0.041 56.360 56.400 0.002 0.000 0.813 50 E CB 1.335 31.036 29.700 0.002 0.000 1.269 50 E HN 0.893 nan 8.360 nan 0.000 0.432 51 G N 3.837 112.639 108.800 0.004 0.000 2.609 51 G HA2 -0.372 3.586 3.960 -0.005 0.000 0.288 51 G HA3 -0.372 3.586 3.960 -0.005 0.000 0.288 51 G C 0.573 175.477 174.900 0.006 0.000 1.211 51 G CA 0.355 45.458 45.100 0.005 0.000 0.963 51 G HN 0.622 nan 8.290 nan 0.000 0.541 52 D N 1.518 121.922 120.400 0.008 0.000 2.369 52 D HA 0.183 4.820 4.640 -0.005 0.000 0.211 52 D C 1.165 177.472 176.300 0.010 0.000 1.077 52 D CA 1.339 55.345 54.000 0.010 0.000 0.842 52 D CB -0.141 40.666 40.800 0.011 0.000 0.947 52 D HN 0.965 nan 8.370 nan 0.000 0.509 53 T N -1.185 113.374 114.554 0.008 0.000 2.859 53 T HA 0.568 4.916 4.350 -0.005 0.000 0.281 53 T C 0.398 175.101 174.700 0.005 0.000 1.005 53 T CA -0.862 61.243 62.100 0.008 0.000 1.025 53 T CB 1.763 70.636 68.868 0.007 0.000 0.977 53 T HN 0.000 nan 8.240 nan 0.000 0.458 54 I N 3.280 123.852 120.570 0.004 0.000 2.278 54 I HA 0.251 4.418 4.170 -0.005 0.000 0.300 54 I C 1.728 177.844 176.117 -0.001 0.000 1.174 54 I CA -0.664 60.636 61.300 -0.001 0.000 1.347 54 I CB 0.126 38.123 38.000 -0.005 0.000 1.473 54 I HN 0.964 nan 8.210 nan 0.000 0.595 55 A N 4.260 127.079 122.820 -0.001 0.000 1.908 55 A HA -0.136 4.181 4.320 -0.005 0.000 0.218 55 A C 0.884 178.467 177.584 -0.002 0.000 1.181 55 A CA 1.561 53.598 52.037 -0.000 0.000 0.627 55 A CB -0.080 18.919 19.000 -0.001 0.000 0.818 55 A HN 0.642 nan 8.150 nan 0.000 0.445 56 D N -2.839 117.558 120.400 -0.004 0.000 2.609 56 D HA 0.619 5.256 4.640 -0.005 0.000 0.239 56 D C -1.421 174.875 176.300 -0.007 0.000 1.229 56 D CA -0.269 53.728 54.000 -0.004 0.000 0.808 56 D CB 1.652 42.448 40.800 -0.006 0.000 1.448 56 D HN 0.225 nan 8.370 nan 0.000 0.433 57 I N 0.740 121.307 120.570 -0.004 0.000 2.785 57 I HA 0.505 4.672 4.170 -0.005 0.000 0.293 57 I C -1.723 174.407 176.117 0.021 0.000 1.446 57 I CA -0.418 60.880 61.300 -0.003 0.000 1.028 57 I CB 1.450 39.436 38.000 -0.023 0.000 1.349 57 I HN 0.379 nan 8.210 nan 0.000 0.438 58 R N 5.339 125.859 120.500 0.032 0.000 2.764 58 R HA 0.649 4.986 4.340 -0.005 0.000 0.270 58 R C -1.727 174.652 176.300 0.131 0.000 1.014 58 R CA -0.642 55.496 56.100 0.064 0.000 0.904 58 R CB 2.543 32.825 30.300 -0.030 0.000 1.236 58 R HN 0.534 nan 8.270 nan 0.000 0.466 59 F N -1.165 118.783 119.950 -0.003 0.000 2.620 59 F HA 0.639 5.164 4.527 -0.003 0.000 0.320 59 F C -1.043 174.755 175.800 -0.003 0.000 1.069 59 F CA -0.773 57.234 58.000 0.010 0.000 0.953 59 F CB 1.903 40.925 39.000 0.036 0.000 1.322 59 F HN 0.252 nan 8.300 nan 0.000 0.479 60 Q N 0.853 120.635 119.800 -0.030 0.000 2.553 60 Q HA 0.708 5.045 4.340 -0.005 0.000 0.293 60 Q C -0.844 175.247 176.000 0.153 0.000 1.038 60 Q CA -1.019 54.647 55.803 -0.228 0.000 0.777 60 Q CB 2.835 31.425 28.738 -0.247 0.000 1.487 60 Q HN 1.370 nan 8.270 nan 0.000 0.426 61 G N 0.968 109.858 108.800 0.150 0.000 2.355 61 G HA2 0.065 4.023 3.960 -0.005 0.000 0.619 61 G HA3 0.065 4.023 3.960 -0.005 0.000 0.619 61 G C -1.994 173.081 174.900 0.292 0.000 1.337 61 G CA -0.850 44.381 45.100 0.219 0.000 0.993 61 G HN 0.440 nan 8.290 nan 0.000 0.599 62 Q N -0.176 119.747 119.800 0.205 0.000 2.421 62 Q HA 0.878 5.215 4.340 -0.005 0.000 0.280 62 Q C 0.170 176.258 176.000 0.147 0.000 1.085 62 Q CA -0.448 55.461 55.803 0.178 0.000 0.807 62 Q CB 1.949 30.766 28.738 0.131 0.000 1.405 62 Q HN 2.430 nan 8.270 nan 0.000 0.419 63 G N -0.242 108.640 108.800 0.136 0.000 2.364 63 G HA2 0.349 4.306 3.960 -0.005 0.000 0.286 63 G HA3 0.349 4.306 3.960 -0.005 0.000 0.286 63 G C -0.718 174.251 174.900 0.115 0.000 1.241 63 G CA -0.192 44.976 45.100 0.113 0.000 0.887 63 G HN 1.151 nan 8.290 nan 0.000 0.484 64 C N -0.026 119.328 119.300 0.091 0.000 2.563 64 C HA 0.767 5.224 4.460 -0.005 0.000 0.358 64 C C 2.395 177.440 174.990 0.092 0.000 1.336 64 C CA 0.604 59.666 59.018 0.073 0.000 2.454 64 C CB 0.599 28.360 27.740 0.036 0.000 2.448 64 C HN 1.826 nan 8.230 nan 0.000 0.670 65 A N 1.004 123.840 122.820 0.028 0.000 1.940 65 A HA -0.075 4.242 4.320 -0.005 0.000 0.219 65 A C 2.043 179.652 177.584 0.041 0.000 1.176 65 A CA 1.957 53.998 52.037 0.007 0.000 0.631 65 A CB -0.794 17.925 19.000 -0.467 0.000 0.814 65 A HN 0.897 nan 8.150 nan 0.000 0.446 66 I N 0.624 121.198 120.570 0.006 0.000 2.179 66 I HA -0.274 3.894 4.170 -0.005 0.000 0.242 66 I C 2.910 179.052 176.117 0.042 0.000 1.088 66 I CA 1.724 63.039 61.300 0.025 0.000 1.357 66 I CB -0.316 37.697 38.000 0.020 0.000 1.051 66 I HN 0.534 nan 8.210 nan 0.000 0.409 67 S N -0.539 115.188 115.700 0.045 0.000 2.383 67 S HA -0.137 4.330 4.470 -0.005 0.000 0.227 67 S C 1.960 176.546 174.600 -0.025 0.000 1.026 67 S CA 1.553 59.769 58.200 0.026 0.000 0.981 67 S CB -0.774 62.456 63.200 0.050 0.000 0.818 67 S HN 0.342 nan 8.310 nan 0.000 0.472 68 T N 2.557 117.138 114.554 0.044 0.000 2.737 68 T HA 0.164 4.511 4.350 -0.005 0.000 0.265 68 T C 2.237 176.922 174.700 -0.025 0.000 1.038 68 T CA 1.308 63.436 62.100 0.047 0.000 1.144 68 T CB -0.757 68.206 68.868 0.158 0.000 0.866 68 T HN 0.612 nan 8.240 nan 0.000 0.434 69 A N 0.885 123.736 122.820 0.051 0.000 1.902 69 A HA -0.074 4.244 4.320 -0.005 0.000 0.217 69 A C 2.560 180.089 177.584 -0.091 0.000 1.181 69 A CA 2.051 54.117 52.037 0.048 0.000 0.623 69 A CB -1.051 18.005 19.000 0.092 0.000 0.818 69 A HN 0.437 nan 8.150 nan 0.000 0.443 70 S N -0.456 115.192 115.700 -0.086 0.000 2.368 70 S HA -0.060 4.407 4.470 -0.005 0.000 0.225 70 S C 2.189 176.583 174.600 -0.343 0.000 1.030 70 S CA 1.620 59.753 58.200 -0.112 0.000 0.999 70 S CB -0.468 62.756 63.200 0.041 0.000 0.844 70 S HN 0.805 nan 8.310 nan 0.000 0.459 71 A N 0.311 122.823 122.820 -0.514 0.000 1.902 71 A HA -0.032 4.285 4.320 -0.005 0.000 0.217 71 A C 2.402 179.480 177.584 -0.844 0.000 1.181 71 A CA 2.084 53.577 52.037 -0.907 0.000 0.623 71 A CB -1.358 16.733 19.000 -1.515 0.000 0.818 71 A HN 0.578 nan 8.150 nan 0.000 0.443 72 S N -0.405 114.944 115.700 -0.584 0.000 2.343 72 S HA -0.119 4.349 4.470 -0.005 0.000 0.219 72 S C 1.952 176.488 174.600 -0.106 0.000 1.033 72 S CA 1.539 59.697 58.200 -0.071 0.000 1.014 72 S CB -0.504 62.840 63.200 0.241 0.000 0.915 72 S HN 0.477 nan 8.310 nan 0.000 0.435 73 L N 1.013 122.060 121.223 -0.292 0.000 2.079 73 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 73 L C 2.741 179.460 176.870 -0.251 0.000 1.081 73 L CA 1.677 56.299 54.840 -0.364 0.000 0.752 73 L CB -0.420 41.405 42.059 -0.391 0.000 0.896 73 L HN 0.482 nan 8.230 nan 0.000 0.433 74 M N -0.244 119.117 119.600 -0.399 0.000 2.086 74 M HA -0.209 4.269 4.480 -0.005 0.000 0.261 74 M C 2.490 178.518 176.300 -0.453 0.000 1.067 74 M CA 2.422 57.324 55.300 -0.662 0.000 1.116 74 M CB -0.275 31.489 32.600 -1.394 0.000 1.348 74 M HN 0.455 nan 8.290 nan 0.000 0.407 75 T N -1.870 112.498 114.554 -0.310 0.000 2.746 75 T HA -0.171 4.176 4.350 -0.005 0.000 0.267 75 T C 1.549 176.208 174.700 -0.068 0.000 1.039 75 T CA 1.706 63.721 62.100 -0.142 0.000 1.142 75 T CB -0.695 68.180 68.868 0.013 0.000 0.866 75 T HN 0.538 nan 8.240 nan 0.000 0.444 76 E N 1.356 121.537 120.200 -0.032 0.000 2.110 76 E HA -0.007 4.341 4.350 -0.005 0.000 0.193 76 E C 2.596 179.196 176.600 -0.001 0.000 0.988 76 E CA 1.016 57.425 56.400 0.015 0.000 0.804 76 E CB -0.307 29.433 29.700 0.067 0.000 0.745 76 E HN 0.720 nan 8.360 nan 0.000 0.458 77 A N 0.933 123.737 122.820 -0.026 0.000 1.968 77 A HA -0.096 4.221 4.320 -0.005 0.000 0.217 77 A C 2.332 179.927 177.584 0.017 0.000 1.169 77 A CA 1.379 53.425 52.037 0.014 0.000 0.638 77 A CB -0.213 18.825 19.000 0.064 0.000 0.812 77 A HN 0.233 nan 8.150 nan 0.000 0.446 78 V N -2.853 117.043 119.914 -0.029 0.000 3.644 78 V HA 0.228 4.345 4.120 -0.005 0.000 0.267 78 V C 0.767 176.851 176.094 -0.016 0.000 1.277 78 V CA 0.310 62.599 62.300 -0.018 0.000 1.096 78 V CB -0.744 31.045 31.823 -0.057 0.000 0.828 78 V HN 0.359 nan 8.190 nan 0.000 0.446 79 K N 1.337 121.726 120.400 -0.019 0.000 2.451 79 K HA 0.349 4.666 4.320 -0.005 0.000 0.280 79 K C 1.294 177.896 176.600 0.004 0.000 1.020 79 K CA 1.109 57.392 56.287 -0.007 0.000 1.008 79 K CB 0.215 32.715 32.500 0.000 0.000 0.917 79 K HN 0.775 nan 8.250 nan 0.000 0.478 80 G N 2.952 111.755 108.800 0.004 0.000 2.205 80 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.261 80 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.261 80 G C -0.086 174.820 174.900 0.011 0.000 0.980 80 G CA 0.186 45.291 45.100 0.008 0.000 0.632 80 G HN 0.558 nan 8.290 nan 0.000 0.533 81 K N 0.660 121.068 120.400 0.013 0.000 2.098 81 K HA 0.486 4.803 4.320 -0.005 0.000 0.244 81 K C 0.684 177.294 176.600 0.017 0.000 1.014 81 K CA -0.417 55.882 56.287 0.019 0.000 0.917 81 K CB 0.789 33.305 32.500 0.026 0.000 1.072 81 K HN 0.303 nan 8.250 nan 0.000 0.477 82 K N 0.373 120.785 120.400 0.020 0.000 2.154 82 K HA 0.093 4.411 4.320 -0.005 0.000 0.264 82 K C 1.495 178.109 176.600 0.024 0.000 1.008 82 K CA -0.467 55.832 56.287 0.019 0.000 0.937 82 K CB 0.825 33.337 32.500 0.019 0.000 1.002 82 K HN 0.129 nan 8.250 nan 0.000 0.469 83 V N 1.992 121.919 119.914 0.023 0.000 2.317 83 V HA -0.342 3.776 4.120 -0.005 0.000 0.251 83 V C 2.140 178.255 176.094 0.036 0.000 1.065 83 V CA 2.494 64.811 62.300 0.028 0.000 1.049 83 V CB -0.803 31.034 31.823 0.024 0.000 0.651 83 V HN 0.989 nan 8.190 nan 0.000 0.450 84 A N -0.491 122.348 122.820 0.031 0.000 1.933 84 A HA -0.245 4.073 4.320 -0.005 0.000 0.218 84 A C 2.179 179.786 177.584 0.039 0.000 1.175 84 A CA 1.895 53.952 52.037 0.033 0.000 0.628 84 A CB -0.443 18.573 19.000 0.025 0.000 0.814 84 A HN 0.660 nan 8.150 nan 0.000 0.444 85 E N -0.241 119.982 120.200 0.038 0.000 2.106 85 E HA -0.059 4.288 4.350 -0.005 0.000 0.192 85 E C 2.300 178.938 176.600 0.064 0.000 0.984 85 E CA 0.811 57.237 56.400 0.043 0.000 0.806 85 E CB -0.275 29.447 29.700 0.037 0.000 0.750 85 E HN 0.622 nan 8.360 nan 0.000 0.458 86 A N 1.347 124.208 122.820 0.069 0.000 1.902 86 A HA -0.142 4.176 4.320 -0.005 0.000 0.217 86 A C 2.197 179.866 177.584 0.141 0.000 1.181 86 A CA 1.004 53.103 52.037 0.104 0.000 0.623 86 A CB -0.580 18.462 19.000 0.070 0.000 0.818 86 A HN 0.119 nan 8.150 nan 0.000 0.443 87 L N -0.872 120.411 121.223 0.100 0.000 2.093 87 L HA -0.132 4.206 4.340 -0.005 0.000 0.208 87 L C 2.637 179.553 176.870 0.078 0.000 1.085 87 L CA 1.064 55.964 54.840 0.099 0.000 0.755 87 L CB -0.509 41.592 42.059 0.071 0.000 0.904 87 L HN 0.317 nan 8.230 nan 0.000 0.435 88 E N 0.448 120.683 120.200 0.060 0.000 2.077 88 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 88 E C 2.346 178.963 176.600 0.028 0.000 0.989 88 E CA 1.150 57.572 56.400 0.036 0.000 0.800 88 E CB -0.148 29.570 29.700 0.031 0.000 0.746 88 E HN 0.459 nan 8.360 nan 0.000 0.452 89 L N 0.183 121.443 121.223 0.062 0.000 2.027 89 L HA -0.158 4.180 4.340 -0.005 0.000 0.206 89 L C 2.672 179.496 176.870 -0.076 0.000 1.074 89 L CA 1.187 56.055 54.840 0.047 0.000 0.745 89 L CB -0.421 41.739 42.059 0.168 0.000 0.898 89 L HN 0.075 nan 8.230 nan 0.000 0.433 90 S N -0.304 115.418 115.700 0.037 0.000 2.383 90 S HA -0.251 4.217 4.470 -0.005 0.000 0.229 90 S C 2.196 176.715 174.600 -0.135 0.000 1.030 90 S CA 1.491 59.637 58.200 -0.089 0.000 1.002 90 S CB -0.179 63.184 63.200 0.271 0.000 0.829 90 S HN 0.317 nan 8.310 nan 0.000 0.467 91 R N 0.469 120.943 120.500 -0.044 0.000 2.075 91 R HA -0.020 4.317 4.340 -0.005 0.000 0.232 91 R C 2.248 178.494 176.300 -0.090 0.000 1.126 91 R CA 1.521 57.593 56.100 -0.045 0.000 0.963 91 R CB -0.161 30.132 30.300 -0.013 0.000 0.858 91 R HN 0.352 nan 8.270 nan 0.000 0.435 92 K N -0.475 119.870 120.400 -0.092 0.000 2.097 92 K HA -0.153 4.164 4.320 -0.005 0.000 0.205 92 K C 1.891 178.394 176.600 -0.161 0.000 1.050 92 K CA 1.429 57.655 56.287 -0.101 0.000 0.938 92 K CB -0.270 32.191 32.500 -0.065 0.000 0.718 92 K HN 0.115 nan 8.250 nan 0.000 0.442 93 F N 2.578 122.273 119.950 -0.425 0.000 2.102 93 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 93 F C 2.223 177.755 175.800 -0.447 0.000 1.105 93 F CA 1.607 59.265 58.000 -0.570 0.000 1.239 93 F CB -0.134 38.154 39.000 -1.186 0.000 0.991 93 F HN 0.004 nan 8.300 nan 0.000 0.474 94 Q N -0.121 119.468 119.800 -0.351 0.000 2.124 94 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 94 Q C 2.436 178.280 176.000 -0.260 0.000 0.977 94 Q CA 1.381 57.004 55.803 -0.299 0.000 0.850 94 Q CB -0.499 28.163 28.738 -0.126 0.000 0.901 94 Q HN 0.534 nan 8.270 nan 0.000 0.429 95 A N 1.067 123.764 122.820 -0.204 0.000 1.933 95 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 95 A C 2.024 179.490 177.584 -0.197 0.000 1.175 95 A CA 1.493 53.436 52.037 -0.157 0.000 0.628 95 A CB -0.560 18.371 19.000 -0.114 0.000 0.814 95 A HN 0.455 nan 8.150 nan 0.000 0.444 96 M N 0.358 119.794 119.600 -0.274 0.000 2.059 96 M HA -0.145 4.333 4.480 -0.005 0.000 0.259 96 M C 2.063 178.165 176.300 -0.330 0.000 1.072 96 M CA 2.703 57.828 55.300 -0.292 0.000 1.117 96 M CB -0.229 32.162 32.600 -0.349 0.000 1.320 96 M HN 0.387 nan 8.290 nan 0.000 0.408 97 V N -2.393 117.225 119.914 -0.493 0.000 2.788 97 V HA -0.012 4.105 4.120 -0.005 0.000 0.251 97 V C 1.862 177.804 176.094 -0.253 0.000 1.068 97 V CA 0.958 63.009 62.300 -0.414 0.000 1.090 97 V CB -0.684 30.781 31.823 -0.597 0.000 0.710 97 V HN 0.406 nan 8.190 nan 0.000 0.467 98 V N 0.653 120.431 119.914 -0.225 0.000 2.374 98 V HA 0.018 4.135 4.120 -0.005 0.000 0.241 98 V C 2.567 178.601 176.094 -0.100 0.000 1.034 98 V CA 1.918 64.142 62.300 -0.127 0.000 1.037 98 V CB -0.500 31.270 31.823 -0.088 0.000 0.682 98 V HN 0.495 nan 8.190 nan 0.000 0.463 99 E N 0.094 120.229 120.200 -0.108 0.000 2.385 99 E HA 0.175 4.523 4.350 -0.005 0.000 0.194 99 E C 1.604 178.154 176.600 -0.083 0.000 1.013 99 E CA 0.600 56.951 56.400 -0.081 0.000 0.866 99 E CB 0.165 29.821 29.700 -0.074 0.000 0.832 99 E HN 0.641 nan 8.360 nan 0.000 0.500 100 G N 1.302 110.037 108.800 -0.109 0.000 2.160 100 G HA2 -0.334 3.624 3.960 -0.005 0.000 0.251 100 G HA3 -0.334 3.624 3.960 -0.005 0.000 0.251 100 G C 0.363 175.213 174.900 -0.084 0.000 1.008 100 G CA 0.128 45.169 45.100 -0.097 0.000 0.724 100 G HN 0.473 nan 8.290 nan 0.000 0.514 101 A N 0.549 123.314 122.820 -0.090 0.000 2.386 101 A HA 0.627 4.944 4.320 -0.005 0.000 0.246 101 A C -0.961 176.580 177.584 -0.071 0.000 1.089 101 A CA -0.333 51.660 52.037 -0.073 0.000 0.790 101 A CB 0.154 19.110 19.000 -0.074 0.000 1.042 101 A HN 0.371 nan 8.150 nan 0.000 0.497 102 P HA 0.182 nan 4.420 nan 0.000 0.265 102 P C -2.528 174.741 177.300 -0.051 0.000 1.222 102 P CA -0.730 62.344 63.100 -0.044 0.000 0.767 102 P CB -0.599 31.083 31.700 -0.030 0.000 0.801 103 P HA -0.058 nan 4.420 nan 0.000 0.258 103 P C 0.178 177.455 177.300 -0.039 0.000 1.172 103 P CA 0.625 63.687 63.100 -0.063 0.000 0.762 103 P CB 0.137 31.805 31.700 -0.053 0.000 0.764 104 D N 5.165 125.539 120.400 -0.044 0.000 2.401 104 D HA 0.018 4.655 4.640 -0.005 0.000 0.254 104 D C -1.386 174.908 176.300 -0.009 0.000 1.192 104 D CA -1.794 52.191 54.000 -0.025 0.000 0.885 104 D CB 0.866 41.649 40.800 -0.028 0.000 1.147 104 D HN 0.149 nan 8.370 nan 0.000 0.478 105 P HA -0.148 nan 4.420 nan 0.000 0.218 105 P C 1.187 178.499 177.300 0.021 0.000 1.146 105 P CA 1.471 64.581 63.100 0.017 0.000 0.813 105 P CB 0.015 31.725 31.700 0.017 0.000 0.778 106 T N -3.774 110.789 114.554 0.015 0.000 3.098 106 T HA -0.036 4.311 4.350 -0.005 0.000 0.266 106 T C 1.617 176.332 174.700 0.025 0.000 1.145 106 T CA 0.570 62.682 62.100 0.020 0.000 1.092 106 T CB -1.136 67.742 68.868 0.017 0.000 0.908 106 T HN 0.075 nan 8.240 nan 0.000 0.526 107 L N 0.705 121.939 121.223 0.019 0.000 2.362 107 L HA 0.189 4.526 4.340 -0.005 0.000 0.219 107 L C 2.268 179.157 176.870 0.032 0.000 1.134 107 L CA 0.570 55.426 54.840 0.027 0.000 0.807 107 L CB -1.306 40.762 42.059 0.015 0.000 0.927 107 L HN 0.655 nan 8.230 nan 0.000 0.447 108 G N 0.602 109.422 108.800 0.033 0.000 2.622 108 G HA2 -0.426 3.531 3.960 -0.005 0.000 0.307 108 G HA3 -0.426 3.531 3.960 -0.005 0.000 0.307 108 G C 0.514 175.432 174.900 0.030 0.000 1.226 108 G CA 0.526 45.652 45.100 0.045 0.000 0.997 108 G HN 0.271 nan 8.290 nan 0.000 0.551 109 D N 0.658 121.076 120.400 0.030 0.000 2.309 109 D HA 0.016 4.654 4.640 -0.005 0.000 0.212 109 D C 2.569 178.815 176.300 -0.089 0.000 0.968 109 D CA 0.843 54.843 54.000 -0.000 0.000 0.882 109 D CB -0.172 40.645 40.800 0.027 0.000 0.918 109 D HN 0.378 nan 8.370 nan 0.000 0.503 110 L N 0.076 121.273 121.223 -0.043 0.000 2.353 110 L HA -0.089 4.248 4.340 -0.005 0.000 0.220 110 L C 2.137 178.974 176.870 -0.055 0.000 1.133 110 L CA 0.275 55.119 54.840 0.007 0.000 0.798 110 L CB -0.201 41.925 42.059 0.111 0.000 0.922 110 L HN 0.069 nan 8.230 nan 0.000 0.445 111 L N -0.415 120.702 121.223 -0.176 0.000 2.353 111 L HA -0.171 4.166 4.340 -0.005 0.000 0.220 111 L C 2.728 179.202 176.870 -0.661 0.000 1.133 111 L CA 0.679 55.335 54.840 -0.305 0.000 0.798 111 L CB -0.696 41.238 42.059 -0.209 0.000 0.922 111 L HN 0.265 nan 8.230 nan 0.000 0.445 112 A N -0.050 122.291 122.820 -0.798 0.000 2.070 112 A HA -0.099 4.218 4.320 -0.005 0.000 0.220 112 A C 2.070 179.477 177.584 -0.295 0.000 1.159 112 A CA 1.135 52.690 52.037 -0.804 0.000 0.656 112 A CB -0.417 18.351 19.000 -0.386 0.000 0.800 112 A HN 0.439 nan 8.150 nan 0.000 0.453 113 L N -0.882 120.240 121.223 -0.169 0.000 2.592 113 L HA 0.004 4.342 4.340 -0.005 0.000 0.227 113 L C 2.265 179.058 176.870 -0.129 0.000 1.127 113 L CA 0.210 55.011 54.840 -0.064 0.000 0.884 113 L CB -0.239 41.882 42.059 0.103 0.000 1.065 113 L HN 0.545 nan 8.230 nan 0.000 0.457 114 Q N 0.817 120.517 119.800 -0.165 0.000 2.082 114 Q HA -0.263 4.074 4.340 -0.005 0.000 0.211 114 Q C 2.118 178.055 176.000 -0.105 0.000 1.002 114 Q CA 2.207 57.922 55.803 -0.145 0.000 0.868 114 Q CB -0.283 28.396 28.738 -0.098 0.000 0.931 114 Q HN 0.586 nan 8.270 nan 0.000 0.414 115 G N -0.593 108.170 108.800 -0.061 0.000 2.479 115 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.220 115 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.220 115 G C 1.338 176.205 174.900 -0.055 0.000 1.115 115 G CA 0.875 45.951 45.100 -0.040 0.000 0.757 115 G HN 0.318 nan 8.290 nan 0.000 0.560 116 V N 1.393 121.261 119.914 -0.076 0.000 2.469 116 V HA -0.205 3.912 4.120 -0.005 0.000 0.251 116 V C 3.271 179.313 176.094 -0.087 0.000 1.064 116 V CA 1.788 64.042 62.300 -0.076 0.000 1.066 116 V CB -0.818 30.951 31.823 -0.091 0.000 0.667 116 V HN 0.484 nan 8.190 nan 0.000 0.461 117 A N -0.364 122.388 122.820 -0.113 0.000 1.986 117 A HA -0.224 4.093 4.320 -0.005 0.000 0.220 117 A C 2.112 179.655 177.584 -0.068 0.000 1.171 117 A CA 1.636 53.609 52.037 -0.105 0.000 0.640 117 A CB -0.332 18.598 19.000 -0.116 0.000 0.811 117 A HN 0.432 nan 8.150 nan 0.000 0.451 118 K N -0.802 119.566 120.400 -0.054 0.000 2.487 118 K HA 0.249 4.567 4.320 -0.005 0.000 0.192 118 K C -0.075 176.507 176.600 -0.031 0.000 1.027 118 K CA 0.343 56.608 56.287 -0.037 0.000 1.054 118 K CB -0.014 32.469 32.500 -0.029 0.000 0.824 118 K HN 0.479 nan 8.250 nan 0.000 0.510 119 L N 1.486 122.688 121.223 -0.034 0.000 2.556 119 L HA 0.220 4.558 4.340 -0.005 0.000 0.243 119 L C -1.908 174.947 176.870 -0.025 0.000 1.331 119 L CA -1.467 53.358 54.840 -0.025 0.000 0.927 119 L CB 1.634 43.681 42.059 -0.021 0.000 1.219 119 L HN -0.197 nan 8.230 nan 0.000 0.490 120 P HA -0.242 nan 4.420 nan 0.000 0.217 120 P C 1.598 178.893 177.300 -0.009 0.000 1.148 120 P CA 1.355 64.444 63.100 -0.020 0.000 0.834 120 P CB 0.376 32.066 31.700 -0.017 0.000 0.783 121 A N -0.716 122.101 122.820 -0.006 0.000 2.070 121 A HA -0.161 4.156 4.320 -0.005 0.000 0.220 121 A C 1.915 179.503 177.584 0.006 0.000 1.159 121 A CA 1.418 53.456 52.037 0.001 0.000 0.656 121 A CB -0.549 18.451 19.000 0.000 0.000 0.800 121 A HN 0.047 nan 8.150 nan 0.000 0.453 122 R N -1.058 119.443 120.500 0.002 0.000 2.437 122 R HA 0.219 4.556 4.340 -0.005 0.000 0.257 122 R C 1.454 177.761 176.300 0.012 0.000 0.927 122 R CA 0.392 56.497 56.100 0.009 0.000 1.078 122 R CB -0.651 29.650 30.300 0.002 0.000 1.161 122 R HN 0.380 nan 8.270 nan 0.000 0.529 123 V N 1.422 121.337 119.914 0.002 0.000 2.469 123 V HA -0.257 3.860 4.120 -0.005 0.000 0.251 123 V C 2.114 178.230 176.094 0.036 0.000 1.064 123 V CA 1.748 64.045 62.300 -0.005 0.000 1.066 123 V CB -0.335 31.474 31.823 -0.023 0.000 0.667 123 V HN 0.271 nan 8.190 nan 0.000 0.461 124 K N -0.703 119.729 120.400 0.054 0.000 2.147 124 K HA -0.180 4.137 4.320 -0.005 0.000 0.205 124 K C 2.197 178.854 176.600 0.095 0.000 1.049 124 K CA 1.714 58.055 56.287 0.090 0.000 0.936 124 K CB -0.460 32.087 32.500 0.079 0.000 0.722 124 K HN 0.502 nan 8.250 nan 0.000 0.446 125 C N 0.436 119.779 119.300 0.072 0.000 2.446 125 C HA -0.055 4.402 4.460 -0.005 0.000 0.277 125 C C 2.875 177.922 174.990 0.096 0.000 1.275 125 C CA 0.816 59.877 59.018 0.073 0.000 1.727 125 C CB -0.848 26.923 27.740 0.052 0.000 2.010 125 C HN 0.524 nan 8.230 nan 0.000 0.486 126 A N 1.009 123.900 122.820 0.118 0.000 1.968 126 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 126 A C 2.249 180.049 177.584 0.361 0.000 1.169 126 A CA 2.141 54.312 52.037 0.224 0.000 0.638 126 A CB -0.868 18.250 19.000 0.197 0.000 0.812 126 A HN 0.664 nan 8.150 nan 0.000 0.446 127 T N -2.799 111.891 114.554 0.226 0.000 3.067 127 T HA 0.050 4.397 4.350 -0.005 0.000 0.257 127 T C 1.672 176.382 174.700 0.016 0.000 1.105 127 T CA 0.813 63.001 62.100 0.147 0.000 1.104 127 T CB -0.315 68.502 68.868 -0.084 0.000 0.925 127 T HN 0.117 nan 8.240 nan 0.000 0.498 128 L N 2.405 123.690 121.223 0.103 0.000 2.010 128 L HA -0.049 4.288 4.340 -0.005 0.000 0.219 128 L C 2.835 179.741 176.870 0.059 0.000 1.077 128 L CA 2.236 57.150 54.840 0.123 0.000 0.773 128 L CB -1.293 40.829 42.059 0.106 0.000 0.892 128 L HN 0.376 nan 8.230 nan 0.000 0.436 129 A N -1.691 121.108 122.820 -0.036 0.000 1.933 129 A HA -0.239 4.079 4.320 -0.005 0.000 0.218 129 A C 1.996 179.428 177.584 -0.253 0.000 1.175 129 A CA 1.805 53.720 52.037 -0.203 0.000 0.628 129 A CB -1.285 17.451 19.000 -0.440 0.000 0.814 129 A HN 0.694 nan 8.150 nan 0.000 0.444 130 W N -0.799 120.384 121.300 -0.196 0.000 2.402 130 W HA -0.037 4.621 4.660 -0.003 0.000 0.286 130 W C 2.234 178.700 176.519 -0.088 0.000 1.221 130 W CA 1.360 58.594 57.345 -0.185 0.000 1.257 130 W CB -0.560 28.766 29.460 -0.224 0.000 1.120 130 W HN 0.552 nan 8.180 nan 0.000 0.551 131 H N -0.855 118.339 119.070 0.208 0.000 2.423 131 H HA -0.026 4.528 4.556 -0.004 0.000 0.297 131 H C 2.286 177.657 175.328 0.073 0.000 1.075 131 H CA 1.121 57.246 56.048 0.129 0.000 1.342 131 H CB -0.200 29.626 29.762 0.106 0.000 1.395 131 H HN 0.128 nan 8.280 nan 0.000 0.530 132 A N 0.961 123.870 122.820 0.148 0.000 1.898 132 A HA -0.139 4.179 4.320 -0.005 0.000 0.216 132 A C 2.228 179.834 177.584 0.036 0.000 1.181 132 A CA 1.226 53.306 52.037 0.072 0.000 0.620 132 A CB -0.634 18.386 19.000 0.033 0.000 0.819 132 A HN 0.339 nan 8.150 nan 0.000 0.442 133 L N 0.181 121.398 121.223 -0.010 0.000 2.012 133 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 133 L C 2.174 179.066 176.870 0.036 0.000 1.073 133 L CA 2.546 57.366 54.840 -0.034 0.000 0.748 133 L CB -0.678 41.303 42.059 -0.129 0.000 0.891 133 L HN 0.521 nan 8.230 nan 0.000 0.431 134 E N -0.755 119.502 120.200 0.096 0.000 2.110 134 E HA -0.282 4.066 4.350 -0.005 0.000 0.193 134 E C 2.072 178.719 176.600 0.078 0.000 0.988 134 E CA 1.348 57.813 56.400 0.108 0.000 0.804 134 E CB -0.061 29.735 29.700 0.160 0.000 0.745 134 E HN 0.651 nan 8.360 nan 0.000 0.458 135 E N 0.289 120.535 120.200 0.077 0.000 2.107 135 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 135 E C 1.937 178.559 176.600 0.037 0.000 0.982 135 E CA 0.809 57.241 56.400 0.054 0.000 0.809 135 E CB 0.009 29.742 29.700 0.054 0.000 0.756 135 E HN 0.200 nan 8.360 nan 0.000 0.459 136 A N 0.603 123.441 122.820 0.031 0.000 2.014 136 A HA -0.045 4.273 4.320 -0.005 0.000 0.218 136 A C 1.958 179.552 177.584 0.017 0.000 1.163 136 A CA 0.641 52.689 52.037 0.018 0.000 0.652 136 A CB -0.264 18.741 19.000 0.009 0.000 0.808 136 A HN 0.280 nan 8.150 nan 0.000 0.449 137 L N -1.057 120.180 121.223 0.024 0.000 2.558 137 L HA 0.101 4.438 4.340 -0.005 0.000 0.225 137 L C 1.526 178.411 176.870 0.026 0.000 1.128 137 L CA -0.166 54.688 54.840 0.024 0.000 0.868 137 L CB -0.247 41.830 42.059 0.031 0.000 1.006 137 L HN 0.287 nan 8.230 nan 0.000 0.454 138 R N 0.000 120.517 120.500 0.028 0.000 2.786 138 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 138 R CA 0.000 56.115 56.100 0.026 0.000 0.921 138 R CB 0.000 30.316 30.300 0.027 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535