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 2pfb_1_B DATA FIRST_RESID 18 DATA SEQUENCE DNQLCFALYS ANLAMHKLYR GLLKALDLTY PQYLVMLVLW ETDERSVSEI DATA SEQUENCE GERLYLDSAT LTPLLKRLQA AGLVTRTRXX XXXXQVIIAL TETGRALRSK DATA SEQUENCE AGAVPEQVFC ASASSLDELR QLKQELEKL 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.204 176.300 -0.160 0.000 2.045 18 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 18 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 19 N N 2.570 121.107 118.700 -0.272 0.000 2.187 19 N HA -0.007 4.732 4.740 -0.001 0.000 0.212 19 N C 0.979 176.022 175.510 -0.779 0.000 1.152 19 N CA -0.086 52.603 53.050 -0.602 0.000 0.872 19 N CB 0.681 38.602 38.487 -0.943 0.000 1.025 19 N HN 0.448 nan 8.380 nan 0.000 0.514 20 Q N 0.721 120.327 119.800 -0.323 0.000 2.181 20 Q HA -0.083 4.257 4.340 -0.001 0.000 0.205 20 Q C 1.968 177.918 176.000 -0.083 0.000 0.980 20 Q CA 0.755 56.495 55.803 -0.105 0.000 0.862 20 Q CB -0.273 28.476 28.738 0.017 0.000 0.905 20 Q HN 0.333 nan 8.270 nan 0.000 0.429 21 L N -0.041 121.110 121.223 -0.120 0.000 2.027 21 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 21 L C 2.189 179.027 176.870 -0.053 0.000 1.074 21 L CA 1.651 56.454 54.840 -0.061 0.000 0.745 21 L CB -0.720 41.303 42.059 -0.061 0.000 0.898 21 L HN 0.159 nan 8.230 nan 0.000 0.433 22 C N -0.652 118.560 119.300 -0.147 0.000 2.440 22 C HA -0.112 4.348 4.460 -0.001 0.000 0.278 22 C C 2.513 177.554 174.990 0.084 0.000 1.295 22 C CA 0.309 59.278 59.018 -0.081 0.000 1.738 22 C CB -1.285 26.351 27.740 -0.173 0.000 1.987 22 C HN 0.555 nan 8.230 nan 0.000 0.492 23 F N 1.837 121.817 119.950 0.049 0.000 2.146 23 F HA 0.004 4.530 4.527 -0.003 0.000 0.298 23 F C 2.547 178.405 175.800 0.096 0.000 1.096 23 F CA 0.931 58.975 58.000 0.075 0.000 1.275 23 F CB -1.604 37.423 39.000 0.045 0.000 1.008 23 F HN 0.168 nan 8.300 nan 0.000 0.480 24 A N 0.029 122.992 122.820 0.239 0.000 1.933 24 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 24 A C 2.195 179.846 177.584 0.113 0.000 1.175 24 A CA 1.433 53.556 52.037 0.143 0.000 0.628 24 A CB -1.105 17.948 19.000 0.087 0.000 0.814 24 A HN 0.329 nan 8.150 nan 0.000 0.444 25 L N -1.613 119.679 121.223 0.114 0.000 2.017 25 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 25 L C 2.311 179.246 176.870 0.110 0.000 1.073 25 L CA 2.458 57.354 54.840 0.094 0.000 0.745 25 L CB -0.915 41.194 42.059 0.085 0.000 0.894 25 L HN 0.516 nan 8.230 nan 0.000 0.432 26 Y N -0.610 119.727 120.300 0.060 0.000 2.145 26 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 26 Y C 2.952 178.862 175.900 0.017 0.000 1.145 26 Y CA 1.941 60.063 58.100 0.038 0.000 1.148 26 Y CB -0.699 37.798 38.460 0.061 0.000 0.981 26 Y HN 0.350 nan 8.280 nan 0.000 0.507 27 S N -0.109 115.593 115.700 0.003 0.000 2.368 27 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 27 S C 2.251 176.782 174.600 -0.116 0.000 1.030 27 S CA 1.339 59.488 58.200 -0.085 0.000 0.999 27 S CB -0.844 62.382 63.200 0.043 0.000 0.844 27 S HN 0.634 nan 8.310 nan 0.000 0.459 28 A N 1.984 124.774 122.820 -0.050 0.000 1.902 28 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 28 A C 2.134 179.684 177.584 -0.056 0.000 1.181 28 A CA 1.664 53.682 52.037 -0.031 0.000 0.623 28 A CB -1.040 17.965 19.000 0.008 0.000 0.818 28 A HN 0.732 nan 8.150 nan 0.000 0.443 29 N N -0.277 118.365 118.700 -0.096 0.000 2.166 29 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 29 N C 1.740 177.143 175.510 -0.178 0.000 1.019 29 N CA 1.576 54.570 53.050 -0.094 0.000 0.856 29 N CB -0.177 38.248 38.487 -0.104 0.000 0.993 29 N HN 0.339 nan 8.380 nan 0.000 0.426 30 L N 1.510 122.510 121.223 -0.372 0.000 2.056 30 L HA -0.003 4.337 4.340 -0.001 0.000 0.207 30 L C 2.397 179.177 176.870 -0.149 0.000 1.078 30 L CA 1.655 56.267 54.840 -0.380 0.000 0.749 30 L CB -0.868 40.889 42.059 -0.504 0.000 0.901 30 L HN 0.159 nan 8.230 nan 0.000 0.433 31 A N -1.145 121.612 122.820 -0.105 0.000 1.933 31 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 31 A C 2.207 179.800 177.584 0.016 0.000 1.175 31 A CA 1.875 53.889 52.037 -0.038 0.000 0.628 31 A CB -0.468 18.514 19.000 -0.030 0.000 0.814 31 A HN 0.438 nan 8.150 nan 0.000 0.444 32 M N -1.202 118.419 119.600 0.034 0.000 2.132 32 M HA -0.101 4.379 4.480 -0.001 0.000 0.263 32 M C 2.014 178.395 176.300 0.135 0.000 1.065 32 M CA 1.652 57.020 55.300 0.115 0.000 1.122 32 M CB -1.420 31.244 32.600 0.106 0.000 1.365 32 M HN 0.568 nan 8.290 nan 0.000 0.411 33 H N -0.064 118.888 119.070 -0.197 0.000 2.353 33 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 33 H C 2.147 177.479 175.328 0.007 0.000 1.090 33 H CA 1.861 57.796 56.048 -0.188 0.000 1.327 33 H CB -0.147 29.444 29.762 -0.285 0.000 1.383 33 H HN 0.292 nan 8.280 nan 0.000 0.508 34 K N 0.316 120.777 120.400 0.102 0.000 2.097 34 K HA -0.128 4.191 4.320 -0.001 0.000 0.205 34 K C 2.025 178.647 176.600 0.036 0.000 1.050 34 K CA 0.982 57.300 56.287 0.053 0.000 0.938 34 K CB -0.181 32.324 32.500 0.010 0.000 0.718 34 K HN 0.163 nan 8.250 nan 0.000 0.442 35 L N 0.514 121.760 121.223 0.038 0.000 2.083 35 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 35 L C 1.281 178.036 176.870 -0.191 0.000 1.083 35 L CA 1.789 56.584 54.840 -0.075 0.000 0.752 35 L CB -0.383 41.632 42.059 -0.073 0.000 0.899 35 L HN 0.214 nan 8.230 nan 0.000 0.433 36 Y N -1.381 118.957 120.300 0.063 0.000 2.458 36 Y HA 0.192 4.741 4.550 -0.001 0.000 0.256 36 Y C 2.338 178.254 175.900 0.027 0.000 1.159 36 Y CA 0.076 58.212 58.100 0.060 0.000 1.261 36 Y CB -0.199 38.347 38.460 0.145 0.000 1.119 36 Y HN 0.130 nan 8.280 nan 0.000 0.524 37 R N 0.440 121.016 120.500 0.128 0.000 2.096 37 R HA -0.185 4.155 4.340 -0.001 0.000 0.240 37 R C 2.389 178.720 176.300 0.051 0.000 1.139 37 R CA 1.841 57.995 56.100 0.091 0.000 0.952 37 R CB -0.720 29.620 30.300 0.066 0.000 0.854 37 R HN 0.508 nan 8.270 nan 0.000 0.436 38 G N 1.114 109.926 108.800 0.020 0.000 2.421 38 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.216 38 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.216 38 G C 1.306 176.210 174.900 0.006 0.000 1.171 38 G CA 0.728 45.832 45.100 0.005 0.000 0.775 38 G HN 0.322 nan 8.290 nan 0.000 0.543 39 L N 0.616 121.840 121.223 0.003 0.000 2.017 39 L HA 0.074 4.413 4.340 -0.001 0.000 0.208 39 L C 2.726 179.581 176.870 -0.025 0.000 1.073 39 L CA 1.401 56.240 54.840 -0.001 0.000 0.745 39 L CB -0.584 41.488 42.059 0.023 0.000 0.894 39 L HN 0.226 nan 8.230 nan 0.000 0.432 40 L N -0.872 120.333 121.223 -0.029 0.000 2.079 40 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 40 L C 2.567 179.443 176.870 0.010 0.000 1.081 40 L CA 1.159 55.976 54.840 -0.039 0.000 0.752 40 L CB -0.615 41.450 42.059 0.010 0.000 0.896 40 L HN 0.189 nan 8.230 nan 0.000 0.433 41 K N 0.353 120.767 120.400 0.023 0.000 2.057 41 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 41 K C 2.129 178.745 176.600 0.026 0.000 1.049 41 K CA 1.499 57.803 56.287 0.028 0.000 0.931 41 K CB -0.619 31.897 32.500 0.027 0.000 0.714 41 K HN 0.258 nan 8.250 nan 0.000 0.440 42 A N 0.084 122.917 122.820 0.022 0.000 2.015 42 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 42 A C 1.837 179.444 177.584 0.039 0.000 1.163 42 A CA 1.161 53.214 52.037 0.026 0.000 0.646 42 A CB -0.438 18.576 19.000 0.022 0.000 0.806 42 A HN 0.234 nan 8.150 nan 0.000 0.448 43 L N -1.611 119.638 121.223 0.044 0.000 2.567 43 L HA 0.091 4.430 4.340 -0.001 0.000 0.225 43 L C 0.531 177.441 176.870 0.066 0.000 1.119 43 L CA 0.467 55.351 54.840 0.074 0.000 0.871 43 L CB -0.200 41.925 42.059 0.110 0.000 1.036 43 L HN 0.392 nan 8.230 nan 0.000 0.459 44 D N 0.973 121.401 120.400 0.047 0.000 2.746 44 D HA -0.184 4.456 4.640 -0.001 0.000 0.236 44 D C -0.630 175.697 176.300 0.045 0.000 1.129 44 D CA 0.717 54.743 54.000 0.042 0.000 0.691 44 D CB -0.941 39.883 40.800 0.040 0.000 1.077 44 D HN 0.166 nan 8.370 nan 0.000 0.432 45 L N -0.514 120.737 121.223 0.046 0.000 2.333 45 L HA 0.621 4.960 4.340 -0.001 0.000 0.263 45 L C 1.126 178.027 176.870 0.052 0.000 1.014 45 L CA -0.704 54.164 54.840 0.047 0.000 0.820 45 L CB 2.003 44.103 42.059 0.068 0.000 1.352 45 L HN 0.128 nan 8.230 nan 0.000 0.421 46 T N -3.235 111.354 114.554 0.059 0.000 2.881 46 T HA 0.169 4.518 4.350 -0.001 0.000 0.278 46 T C 0.883 175.648 174.700 0.107 0.000 0.982 46 T CA -0.207 61.951 62.100 0.096 0.000 0.989 46 T CB 1.000 69.927 68.868 0.099 0.000 1.058 46 T HN 0.506 nan 8.240 nan 0.000 0.529 47 Y N 2.396 122.693 120.300 -0.006 0.000 2.097 47 Y HA 0.034 4.583 4.550 -0.000 0.000 0.282 47 Y C -0.911 174.969 175.900 -0.033 0.000 1.152 47 Y CA 1.684 59.738 58.100 -0.077 0.000 1.136 47 Y CB -1.515 36.746 38.460 -0.331 0.000 0.975 47 Y HN 0.528 nan 8.280 nan 0.000 0.498 48 P HA -0.173 nan 4.420 nan 0.000 0.217 48 P C 1.159 178.395 177.300 -0.106 0.000 1.150 48 P CA 2.143 65.239 63.100 -0.006 0.000 0.832 48 P CB -0.097 31.651 31.700 0.080 0.000 0.787 49 Q N -1.854 117.909 119.800 -0.061 0.000 2.124 49 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 49 Q C 2.117 178.013 176.000 -0.173 0.000 0.977 49 Q CA 1.286 57.031 55.803 -0.097 0.000 0.850 49 Q CB -0.712 28.003 28.738 -0.038 0.000 0.901 49 Q HN 0.329 nan 8.270 nan 0.000 0.429 50 Y N 0.991 121.103 120.300 -0.313 0.000 2.224 50 Y HA -0.205 4.344 4.550 -0.001 0.000 0.289 50 Y C 1.781 177.329 175.900 -0.586 0.000 1.146 50 Y CA 0.985 58.830 58.100 -0.425 0.000 1.182 50 Y CB 0.112 38.333 38.460 -0.400 0.000 0.983 50 Y HN 0.036 nan 8.280 nan 0.000 0.524 51 L N -1.097 119.767 121.223 -0.599 0.000 2.046 51 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 51 L C 2.265 178.795 176.870 -0.566 0.000 1.077 51 L CA 1.157 55.593 54.840 -0.673 0.000 0.747 51 L CB -0.857 40.925 42.059 -0.461 0.000 0.896 51 L HN 0.148 nan 8.230 nan 0.000 0.432 52 V N -0.634 119.015 119.914 -0.442 0.000 2.343 52 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 52 V C 2.634 178.405 176.094 -0.538 0.000 1.051 52 V CA 1.454 63.520 62.300 -0.390 0.000 1.036 52 V CB -0.435 31.220 31.823 -0.280 0.000 0.654 52 V HN 0.365 nan 8.190 nan 0.000 0.451 53 M N -0.625 118.538 119.600 -0.728 0.000 2.117 53 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 53 M C 2.234 177.755 176.300 -1.298 0.000 1.065 53 M CA 1.762 56.373 55.300 -1.147 0.000 1.114 53 M CB -1.183 30.558 32.600 -1.432 0.000 1.361 53 M HN 0.290 nan 8.290 nan 0.000 0.408 54 L N -0.772 119.812 121.223 -1.066 0.000 2.042 54 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 54 L C 2.519 179.159 176.870 -0.382 0.000 1.076 54 L CA 0.888 55.338 54.840 -0.651 0.000 0.749 54 L CB -0.878 40.733 42.059 -0.746 0.000 0.893 54 L HN 0.080 nan 8.230 nan 0.000 0.432 55 V N 0.139 119.809 119.914 -0.405 0.000 2.295 55 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 55 V C 2.366 178.332 176.094 -0.214 0.000 1.049 55 V CA 1.692 63.833 62.300 -0.264 0.000 1.024 55 V CB -0.358 31.310 31.823 -0.258 0.000 0.648 55 V HN 0.356 nan 8.190 nan 0.000 0.447 56 L N -1.751 119.293 121.223 -0.298 0.000 2.141 56 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 56 L C 2.500 179.327 176.870 -0.073 0.000 1.094 56 L CA 1.268 55.979 54.840 -0.214 0.000 0.763 56 L CB -0.540 41.345 42.059 -0.290 0.000 0.908 56 L HN 0.413 nan 8.230 nan 0.000 0.437 57 W N 0.557 121.775 121.300 -0.137 0.000 2.425 57 W HA -0.111 4.549 4.660 -0.000 0.000 0.277 57 W C 2.489 178.954 176.519 -0.090 0.000 1.231 57 W CA 0.674 57.953 57.345 -0.110 0.000 1.248 57 W CB -0.497 28.886 29.460 -0.129 0.000 1.117 57 W HN 0.305 nan 8.180 nan 0.000 0.568 58 E N -0.663 119.595 120.200 0.096 0.000 2.072 58 E HA -0.116 4.234 4.350 -0.001 0.000 0.190 58 E C 0.178 176.792 176.600 0.023 0.000 0.982 58 E CA 1.303 57.727 56.400 0.041 0.000 0.803 58 E CB 0.190 29.886 29.700 -0.006 0.000 0.755 58 E HN -0.047 nan 8.360 nan 0.000 0.453 59 T N 0.253 114.807 114.554 0.001 0.000 3.295 59 T HA 0.149 4.498 4.350 -0.001 0.000 0.331 59 T C -1.445 173.243 174.700 -0.020 0.000 1.142 59 T CA -0.942 61.154 62.100 -0.005 0.000 1.078 59 T CB 1.470 70.328 68.868 -0.017 0.000 1.150 59 T HN -0.072 nan 8.240 nan 0.000 0.465 60 D N 2.565 122.962 120.400 -0.005 0.000 2.411 60 D HA 0.321 4.961 4.640 -0.001 0.000 0.251 60 D C -0.007 176.278 176.300 -0.025 0.000 1.201 60 D CA 0.244 54.235 54.000 -0.014 0.000 0.996 60 D CB 0.580 41.386 40.800 0.010 0.000 1.101 60 D HN 0.806 nan 8.370 nan 0.000 0.504 61 E N -0.034 120.148 120.200 -0.030 0.000 2.240 61 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 61 E C -0.491 176.087 176.600 -0.037 0.000 1.385 61 E CA 0.427 56.809 56.400 -0.030 0.000 0.686 61 E CB -0.747 28.941 29.700 -0.020 0.000 1.125 61 E HN 0.316 nan 8.360 nan 0.000 0.359 62 R N 0.652 121.122 120.500 -0.050 0.000 2.732 62 R HA 0.450 4.790 4.340 -0.001 0.000 0.278 62 R C 0.444 176.711 176.300 -0.055 0.000 0.976 62 R CA -0.465 55.602 56.100 -0.055 0.000 0.963 62 R CB 1.650 31.907 30.300 -0.072 0.000 1.150 62 R HN 0.266 nan 8.270 nan 0.000 0.478 63 S N -0.031 115.639 115.700 -0.049 0.000 2.603 63 S HA 0.057 4.527 4.470 -0.001 0.000 0.268 63 S C 1.423 175.990 174.600 -0.054 0.000 1.317 63 S CA -0.853 57.320 58.200 -0.045 0.000 1.012 63 S CB 1.199 64.377 63.200 -0.037 0.000 0.926 63 S HN 0.350 nan 8.310 nan 0.000 0.539 64 V N 2.018 121.902 119.914 -0.049 0.000 2.392 64 V HA -0.152 3.968 4.120 -0.001 0.000 0.249 64 V C 2.876 178.937 176.094 -0.054 0.000 1.059 64 V CA 2.266 64.534 62.300 -0.054 0.000 1.051 64 V CB -1.293 30.504 31.823 -0.043 0.000 0.658 64 V HN 1.037 nan 8.190 nan 0.000 0.455 65 S N -0.470 115.203 115.700 -0.045 0.000 2.368 65 S HA -0.229 4.241 4.470 -0.001 0.000 0.225 65 S C 1.952 176.519 174.600 -0.055 0.000 1.030 65 S CA 1.903 60.078 58.200 -0.042 0.000 0.999 65 S CB -0.190 62.991 63.200 -0.031 0.000 0.844 65 S HN 0.747 nan 8.310 nan 0.000 0.459 66 E N 0.527 120.691 120.200 -0.060 0.000 2.051 66 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 66 E C 2.070 178.610 176.600 -0.100 0.000 0.991 66 E CA 1.481 57.838 56.400 -0.072 0.000 0.799 66 E CB -0.279 29.381 29.700 -0.066 0.000 0.748 66 E HN 0.556 nan 8.360 nan 0.000 0.449 67 I N 1.034 121.543 120.570 -0.102 0.000 2.208 67 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 67 I C 2.535 178.569 176.117 -0.138 0.000 1.097 67 I CA 1.240 62.463 61.300 -0.128 0.000 1.363 67 I CB -0.544 37.382 38.000 -0.123 0.000 1.051 67 I HN 0.183 nan 8.210 nan 0.000 0.413 68 G N 0.303 109.039 108.800 -0.106 0.000 2.402 68 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 68 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 68 G C 1.512 176.337 174.900 -0.125 0.000 1.162 68 G CA 0.502 45.546 45.100 -0.093 0.000 0.777 68 G HN 0.409 nan 8.290 nan 0.000 0.539 69 E N -0.228 119.896 120.200 -0.127 0.000 2.106 69 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 69 E C 2.561 178.958 176.600 -0.339 0.000 0.984 69 E CA 0.577 56.886 56.400 -0.153 0.000 0.806 69 E CB -0.044 29.600 29.700 -0.094 0.000 0.750 69 E HN 0.267 nan 8.360 nan 0.000 0.458 70 R N 0.370 120.681 120.500 -0.316 0.000 2.115 70 R HA -0.007 4.333 4.340 -0.001 0.000 0.230 70 R C 1.761 177.708 176.300 -0.588 0.000 1.111 70 R CA 0.836 56.697 56.100 -0.398 0.000 0.976 70 R CB 0.135 30.289 30.300 -0.243 0.000 0.870 70 R HN 0.137 nan 8.270 nan 0.000 0.445 71 L N -1.126 119.834 121.223 -0.438 0.000 2.585 71 L HA 0.167 4.506 4.340 -0.001 0.000 0.226 71 L C -0.256 176.514 176.870 -0.167 0.000 1.113 71 L CA -0.117 54.545 54.840 -0.296 0.000 0.876 71 L CB 0.222 42.189 42.059 -0.154 0.000 1.072 71 L HN 0.265 nan 8.230 nan 0.000 0.468 72 Y N -0.942 119.352 120.300 -0.010 0.000 3.689 72 Y HA -0.238 4.312 4.550 0.000 0.000 0.221 72 Y C 0.057 175.960 175.900 0.004 0.000 1.247 72 Y CA -0.195 57.906 58.100 0.002 0.000 1.671 72 Y CB -2.250 36.217 38.460 0.013 0.000 1.521 72 Y HN 0.110 nan 8.280 nan 0.000 0.632 73 L N 0.618 121.876 121.223 0.059 0.000 2.341 73 L HA 0.526 4.865 4.340 -0.001 0.000 0.267 73 L C 0.160 177.041 176.870 0.019 0.000 1.009 73 L CA -1.233 53.633 54.840 0.044 0.000 0.819 73 L CB 1.616 43.686 42.059 0.018 0.000 1.323 73 L HN 0.108 nan 8.230 nan 0.000 0.425 74 D N -0.791 119.623 120.400 0.022 0.000 2.348 74 D HA 0.111 4.751 4.640 -0.001 0.000 0.249 74 D C 0.860 177.160 176.300 -0.001 0.000 1.110 74 D CA -0.591 53.416 54.000 0.011 0.000 0.967 74 D CB 1.364 42.174 40.800 0.017 0.000 1.139 74 D HN 0.358 nan 8.370 nan 0.000 0.466 75 S N 0.102 115.798 115.700 -0.006 0.000 2.387 75 S HA -0.237 4.233 4.470 -0.001 0.000 0.230 75 S C 1.977 176.572 174.600 -0.008 0.000 1.035 75 S CA 1.399 59.591 58.200 -0.012 0.000 1.014 75 S CB -0.815 62.377 63.200 -0.012 0.000 0.836 75 S HN 0.594 nan 8.310 nan 0.000 0.466 76 A N 0.251 123.070 122.820 -0.001 0.000 1.908 76 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 76 A C 2.354 179.941 177.584 0.004 0.000 1.181 76 A CA 2.291 54.329 52.037 0.002 0.000 0.627 76 A CB -1.411 17.593 19.000 0.006 0.000 0.818 76 A HN 0.568 nan 8.150 nan 0.000 0.445 77 T N -0.349 114.210 114.554 0.008 0.000 2.904 77 T HA -0.047 4.303 4.350 -0.001 0.000 0.267 77 T C 1.731 176.432 174.700 0.001 0.000 1.059 77 T CA 1.315 63.423 62.100 0.012 0.000 1.137 77 T CB -0.205 68.677 68.868 0.023 0.000 0.879 77 T HN 0.243 nan 8.240 nan 0.000 0.467 78 L N 1.066 122.282 121.223 -0.011 0.000 2.240 78 L HA 0.055 4.395 4.340 -0.001 0.000 0.211 78 L C 2.474 179.327 176.870 -0.028 0.000 1.106 78 L CA 1.517 56.341 54.840 -0.027 0.000 0.793 78 L CB -1.078 40.957 42.059 -0.039 0.000 0.927 78 L HN 0.158 nan 8.230 nan 0.000 0.446 79 T N 0.615 115.158 114.554 -0.019 0.000 2.684 79 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 79 T C -0.479 174.211 174.700 -0.016 0.000 1.036 79 T CA 2.070 64.159 62.100 -0.018 0.000 1.148 79 T CB -0.971 67.890 68.868 -0.012 0.000 0.863 79 T HN 0.286 nan 8.240 nan 0.000 0.436 80 P HA 0.061 nan 4.420 nan 0.000 0.217 80 P C 1.497 178.791 177.300 -0.010 0.000 1.150 80 P CA 0.763 63.860 63.100 -0.005 0.000 0.832 80 P CB -0.187 31.515 31.700 0.004 0.000 0.787 81 L N -1.470 119.743 121.223 -0.017 0.000 2.017 81 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 81 L C 2.418 179.261 176.870 -0.045 0.000 1.073 81 L CA 1.373 56.195 54.840 -0.030 0.000 0.745 81 L CB -1.107 40.926 42.059 -0.044 0.000 0.894 81 L HN -0.043 nan 8.230 nan 0.000 0.432 82 L N -0.322 120.872 121.223 -0.048 0.000 2.131 82 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 82 L C 2.643 179.490 176.870 -0.039 0.000 1.092 82 L CA 1.247 56.055 54.840 -0.054 0.000 0.759 82 L CB -0.470 41.557 42.059 -0.053 0.000 0.903 82 L HN 0.240 nan 8.230 nan 0.000 0.435 83 K N -0.035 120.349 120.400 -0.027 0.000 2.057 83 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 83 K C 2.245 178.835 176.600 -0.016 0.000 1.050 83 K CA 1.136 57.412 56.287 -0.018 0.000 0.935 83 K CB -0.071 32.422 32.500 -0.012 0.000 0.715 83 K HN 0.318 nan 8.250 nan 0.000 0.439 84 R N 0.643 121.133 120.500 -0.016 0.000 2.090 84 R HA -0.014 4.325 4.340 -0.001 0.000 0.228 84 R C 2.335 178.625 176.300 -0.017 0.000 1.110 84 R CA 0.832 56.926 56.100 -0.010 0.000 0.973 84 R CB -0.304 29.994 30.300 -0.005 0.000 0.869 84 R HN 0.160 nan 8.270 nan 0.000 0.440 85 L N 0.814 122.018 121.223 -0.032 0.000 2.093 85 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 85 L C 2.452 179.304 176.870 -0.031 0.000 1.085 85 L CA 1.338 56.153 54.840 -0.042 0.000 0.755 85 L CB -0.361 41.652 42.059 -0.077 0.000 0.904 85 L HN 0.223 nan 8.230 nan 0.000 0.435 86 Q N -0.160 119.623 119.800 -0.028 0.000 2.079 86 Q HA -0.159 4.181 4.340 -0.001 0.000 0.200 86 Q C 2.461 178.454 176.000 -0.010 0.000 0.974 86 Q CA 1.500 57.290 55.803 -0.020 0.000 0.840 86 Q CB -0.265 28.461 28.738 -0.020 0.000 0.898 86 Q HN 0.543 nan 8.270 nan 0.000 0.430 87 A N 1.103 123.919 122.820 -0.008 0.000 1.972 87 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 87 A C 2.164 179.750 177.584 0.003 0.000 1.169 87 A CA 1.479 53.515 52.037 -0.002 0.000 0.635 87 A CB -0.538 18.462 19.000 0.000 0.000 0.810 87 A HN 0.371 nan 8.150 nan 0.000 0.446 88 A N -1.639 121.182 122.820 0.002 0.000 2.235 88 A HA 0.398 4.718 4.320 -0.001 0.000 0.208 88 A C 1.797 179.388 177.584 0.012 0.000 1.172 88 A CA 1.168 53.211 52.037 0.010 0.000 0.786 88 A CB -1.040 17.967 19.000 0.012 0.000 0.804 88 A HN 1.873 nan 8.150 nan 0.000 0.479 89 G N -1.042 107.761 108.800 0.006 0.000 2.160 89 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.251 89 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.251 89 G C 0.683 175.590 174.900 0.011 0.000 1.008 89 G CA 0.639 45.743 45.100 0.008 0.000 0.724 89 G HN 0.475 nan 8.290 nan 0.000 0.514 90 L N -0.938 120.289 121.223 0.005 0.000 2.307 90 L HA 0.351 4.690 4.340 -0.001 0.000 0.211 90 L C 1.445 178.309 176.870 -0.011 0.000 1.099 90 L CA 1.163 56.008 54.840 0.008 0.000 0.816 90 L CB 0.045 42.102 42.059 -0.003 0.000 0.952 90 L HN 0.515 nan 8.230 nan 0.000 0.455 91 V N -4.241 115.656 119.914 -0.027 0.000 3.159 91 V HA 0.756 4.875 4.120 -0.001 0.000 0.308 91 V C -0.509 175.568 176.094 -0.028 0.000 1.190 91 V CA -0.485 61.793 62.300 -0.037 0.000 1.037 91 V CB 1.781 33.563 31.823 -0.069 0.000 1.060 91 V HN 0.105 nan 8.190 nan 0.000 0.437 92 T N 0.051 114.589 114.554 -0.027 0.000 2.908 92 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 92 T C -0.592 174.091 174.700 -0.027 0.000 1.034 92 T CA -0.758 61.329 62.100 -0.021 0.000 1.010 92 T CB 2.066 70.925 68.868 -0.014 0.000 1.068 92 T HN 1.234 nan 8.240 nan 0.000 0.481 93 R N 1.016 121.501 120.500 -0.024 0.000 2.437 93 R HA 0.663 5.003 4.340 -0.001 0.000 0.310 93 R C -1.352 174.936 176.300 -0.020 0.000 0.955 93 R CA -0.384 55.701 56.100 -0.025 0.000 0.851 93 R CB 1.518 31.802 30.300 -0.026 0.000 1.161 93 R HN 0.849 nan 8.270 nan 0.000 0.446 94 T N 1.899 116.441 114.554 -0.020 0.000 2.916 94 T HA 0.544 4.893 4.350 -0.001 0.000 0.305 94 T C -0.213 174.477 174.700 -0.016 0.000 1.119 94 T CA -0.712 61.379 62.100 -0.016 0.000 1.008 94 T CB 1.619 70.478 68.868 -0.014 0.000 1.129 94 T HN 0.753 nan 8.240 nan 0.000 0.480 103 V N 1.557 121.457 119.914 -0.022 0.000 2.417 103 V HA 0.514 4.634 4.120 -0.001 0.000 0.291 103 V C -0.695 175.382 176.094 -0.029 0.000 1.024 103 V CA -0.597 61.689 62.300 -0.024 0.000 0.861 103 V CB 1.293 33.102 31.823 -0.025 0.000 0.985 103 V HN 0.584 nan 8.190 nan 0.000 0.436 104 I N 5.797 126.351 120.570 -0.028 0.000 2.377 104 I HA 0.445 4.614 4.170 -0.001 0.000 0.293 104 I C -0.311 175.784 176.117 -0.036 0.000 0.987 104 I CA -0.269 61.012 61.300 -0.032 0.000 1.185 104 I CB 1.568 39.552 38.000 -0.026 0.000 1.341 104 I HN 0.291 nan 8.210 nan 0.000 0.455 105 I N 5.395 125.937 120.570 -0.046 0.000 2.354 105 I HA 0.684 4.853 4.170 -0.001 0.000 0.292 105 I C 0.197 176.283 176.117 -0.052 0.000 0.989 105 I CA -0.567 60.701 61.300 -0.054 0.000 1.188 105 I CB 1.002 38.958 38.000 -0.074 0.000 1.342 105 I HN 0.646 nan 8.210 nan 0.000 0.457 106 A N 7.143 129.937 122.820 -0.042 0.000 2.386 106 A HA 0.768 5.088 4.320 -0.001 0.000 0.311 106 A C -0.552 177.016 177.584 -0.027 0.000 1.068 106 A CA -0.626 51.392 52.037 -0.031 0.000 0.743 106 A CB 1.294 20.283 19.000 -0.019 0.000 1.258 106 A HN 0.651 nan 8.150 nan 0.000 0.429 107 L N 1.688 122.902 121.223 -0.014 0.000 2.439 107 L HA 0.342 4.682 4.340 -0.001 0.000 0.269 107 L C 1.301 178.183 176.870 0.020 0.000 1.179 107 L CA -0.109 54.736 54.840 0.008 0.000 0.828 107 L CB 1.082 43.174 42.059 0.055 0.000 1.106 107 L HN 0.969 nan 8.230 nan 0.000 0.467 108 T N -2.533 112.038 114.554 0.027 0.000 2.884 108 T HA 0.148 4.497 4.350 -0.001 0.000 0.277 108 T C 0.823 175.548 174.700 0.040 0.000 0.976 108 T CA -0.709 61.407 62.100 0.026 0.000 0.956 108 T CB 1.317 70.198 68.868 0.020 0.000 1.113 108 T HN 0.706 nan 8.240 nan 0.000 0.554 109 E N 0.064 120.282 120.200 0.031 0.000 2.118 109 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 109 E C 1.771 178.397 176.600 0.043 0.000 0.992 109 E CA 1.658 58.076 56.400 0.031 0.000 0.804 109 E CB -0.476 29.237 29.700 0.020 0.000 0.741 109 E HN 0.754 nan 8.360 nan 0.000 0.458 110 T N -0.350 114.231 114.554 0.045 0.000 2.821 110 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 110 T C 1.697 176.454 174.700 0.094 0.000 1.046 110 T CA 1.052 63.186 62.100 0.056 0.000 1.139 110 T CB -0.436 68.460 68.868 0.046 0.000 0.871 110 T HN 0.392 nan 8.240 nan 0.000 0.454 111 G N 1.413 110.276 108.800 0.105 0.000 2.408 111 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 111 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 111 G C 1.739 176.819 174.900 0.300 0.000 1.150 111 G CA 0.223 45.429 45.100 0.177 0.000 0.776 111 G HN 0.407 nan 8.290 nan 0.000 0.542 112 R N 0.402 121.011 120.500 0.181 0.000 2.092 112 R HA 0.115 4.455 4.340 -0.001 0.000 0.231 112 R C 2.964 179.283 176.300 0.032 0.000 1.119 112 R CA 0.998 57.177 56.100 0.131 0.000 0.970 112 R CB -0.291 30.049 30.300 0.065 0.000 0.864 112 R HN 0.332 nan 8.270 nan 0.000 0.440 113 A N 1.082 123.927 122.820 0.040 0.000 2.015 113 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 113 A C 2.031 179.613 177.584 -0.005 0.000 1.163 113 A CA 0.822 52.860 52.037 0.001 0.000 0.646 113 A CB -0.313 18.697 19.000 0.017 0.000 0.806 113 A HN 0.207 nan 8.150 nan 0.000 0.448 114 L N -0.068 121.204 121.223 0.081 0.000 2.131 114 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 114 L C 2.396 179.235 176.870 -0.051 0.000 1.092 114 L CA 2.098 57.020 54.840 0.136 0.000 0.759 114 L CB -0.530 41.740 42.059 0.352 0.000 0.903 114 L HN 0.491 nan 8.230 nan 0.000 0.435 115 R N -1.092 119.155 120.500 -0.421 0.000 2.113 115 R HA -0.208 4.131 4.340 -0.001 0.000 0.244 115 R C 2.289 178.262 176.300 -0.546 0.000 1.142 115 R CA 1.917 57.308 56.100 -1.183 0.000 0.953 115 R CB -0.346 29.144 30.300 -1.351 0.000 0.860 115 R HN 0.403 nan 8.270 nan 0.000 0.438 116 S N 0.679 116.199 115.700 -0.299 0.000 2.374 116 S HA -0.195 4.274 4.470 -0.001 0.000 0.227 116 S C 1.608 176.149 174.600 -0.099 0.000 1.037 116 S CA 1.955 60.057 58.200 -0.163 0.000 1.024 116 S CB -0.157 62.982 63.200 -0.101 0.000 0.861 116 S HN 0.554 nan 8.310 nan 0.000 0.456 117 K N 1.156 121.518 120.400 -0.063 0.000 2.366 117 K HA 0.247 4.567 4.320 -0.001 0.000 0.198 117 K C 1.727 178.339 176.600 0.019 0.000 1.044 117 K CA 0.983 57.266 56.287 -0.007 0.000 0.973 117 K CB -0.159 32.357 32.500 0.027 0.000 0.767 117 K HN 0.248 nan 8.250 nan 0.000 0.475 118 A N 1.415 124.243 122.820 0.013 0.000 2.208 118 A HA 0.361 4.680 4.320 -0.001 0.000 0.209 118 A C 1.001 178.625 177.584 0.066 0.000 1.161 118 A CA 0.565 52.665 52.037 0.106 0.000 0.782 118 A CB -0.511 18.642 19.000 0.254 0.000 0.816 118 A HN 0.641 nan 8.150 nan 0.000 0.477 119 G N -1.864 106.930 108.800 -0.010 0.000 2.447 119 G HA2 0.408 4.368 3.960 -0.001 0.000 0.220 119 G HA3 0.408 4.368 3.960 -0.001 0.000 0.220 119 G C -0.020 174.856 174.900 -0.040 0.000 1.261 119 G CA -0.382 44.715 45.100 -0.006 0.000 1.000 119 G HN 1.515 nan 8.290 nan 0.000 0.515 120 A N -0.385 122.425 122.820 -0.016 0.000 2.363 120 A HA 0.788 5.108 4.320 -0.001 0.000 0.270 120 A C 1.739 179.318 177.584 -0.008 0.000 1.121 120 A CA 1.266 53.287 52.037 -0.026 0.000 0.800 120 A CB 0.356 19.349 19.000 -0.011 0.000 1.052 120 A HN 2.630 nan 8.150 nan 0.000 0.493 121 V N -0.142 119.753 119.914 -0.032 0.000 5.562 121 V HA -0.192 3.927 4.120 -0.001 0.000 0.232 121 V C -1.574 174.551 176.094 0.051 0.000 0.694 121 V CA 0.842 63.139 62.300 -0.006 0.000 0.574 121 V CB -2.273 29.560 31.823 0.017 0.000 0.230 121 V HN 0.787 nan 8.190 nan 0.000 0.568 122 P HA -0.174 nan 4.420 nan 0.000 0.216 122 P C 1.707 179.145 177.300 0.229 0.000 1.153 122 P CA 2.091 65.299 63.100 0.181 0.000 0.858 122 P CB 0.047 31.834 31.700 0.146 0.000 0.789 123 E N -0.516 119.785 120.200 0.169 0.000 2.418 123 E HA -0.170 4.179 4.350 -0.001 0.000 0.197 123 E C 1.447 178.125 176.600 0.130 0.000 1.026 123 E CA 1.099 57.577 56.400 0.130 0.000 0.862 123 E CB -0.729 29.042 29.700 0.119 0.000 0.799 123 E HN 0.289 nan 8.360 nan 0.000 0.518 124 Q N 0.504 120.380 119.800 0.126 0.000 2.297 124 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 124 Q C 2.359 178.442 176.000 0.137 0.000 0.931 124 Q CA 1.441 57.310 55.803 0.109 0.000 0.885 124 Q CB 0.409 29.190 28.738 0.072 0.000 0.991 124 Q HN 0.409 nan 8.270 nan 0.000 0.498 125 V N -2.315 117.703 119.914 0.173 0.000 3.650 125 V HA 0.100 4.220 4.120 -0.001 0.000 0.271 125 V C 1.902 178.150 176.094 0.256 0.000 1.281 125 V CA 0.091 62.498 62.300 0.179 0.000 1.120 125 V CB -0.918 30.999 31.823 0.156 0.000 0.856 125 V HN 0.069 nan 8.190 nan 0.000 0.443 126 F N 0.997 121.049 119.950 0.169 0.000 2.011 126 F HA -0.286 4.240 4.527 -0.001 0.000 0.296 126 F C 2.530 178.439 175.800 0.182 0.000 1.144 126 F CA 2.791 60.905 58.000 0.190 0.000 1.185 126 F CB -0.640 38.386 39.000 0.042 0.000 0.961 126 F HN 0.269 nan 8.300 nan 0.000 0.485 127 C N 0.442 119.750 119.300 0.015 0.000 2.467 127 C HA 0.138 4.598 4.460 -0.001 0.000 0.279 127 C C 3.032 178.011 174.990 -0.019 0.000 1.347 127 C CA 0.805 59.767 59.018 -0.095 0.000 1.748 127 C CB -1.874 25.915 27.740 0.082 0.000 1.977 127 C HN 0.658 nan 8.230 nan 0.000 0.501 128 A N 0.036 122.884 122.820 0.046 0.000 1.940 128 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 128 A C 2.294 179.894 177.584 0.028 0.000 1.176 128 A CA 2.354 54.417 52.037 0.044 0.000 0.631 128 A CB -0.845 18.192 19.000 0.062 0.000 0.814 128 A HN 0.597 nan 8.150 nan 0.000 0.446 129 S N -0.469 115.253 115.700 0.037 0.000 2.474 129 S HA 0.099 4.568 4.470 -0.001 0.000 0.235 129 S C 1.877 176.474 174.600 -0.005 0.000 0.997 129 S CA 0.833 59.047 58.200 0.023 0.000 0.949 129 S CB -0.197 63.036 63.200 0.054 0.000 0.766 129 S HN 0.777 nan 8.310 nan 0.000 0.517 130 A N 0.745 123.551 122.820 -0.022 0.000 2.178 130 A HA 0.205 4.524 4.320 -0.001 0.000 0.211 130 A C 2.053 179.631 177.584 -0.010 0.000 1.157 130 A CA 0.407 52.430 52.037 -0.024 0.000 0.780 130 A CB -0.385 18.580 19.000 -0.058 0.000 0.828 130 A HN 0.357 nan 8.150 nan 0.000 0.476 131 S N 0.952 116.651 115.700 -0.003 0.000 2.402 131 S HA -0.156 4.314 4.470 -0.001 0.000 0.233 131 S C 1.925 176.527 174.600 0.003 0.000 1.030 131 S CA 1.834 60.036 58.200 0.004 0.000 1.003 131 S CB -0.250 62.956 63.200 0.010 0.000 0.813 131 S HN 0.866 nan 8.310 nan 0.000 0.477 132 S N 0.013 115.712 115.700 -0.001 0.000 2.572 132 S HA 0.316 4.786 4.470 -0.001 0.000 0.228 132 S C 0.075 174.672 174.600 -0.005 0.000 0.963 132 S CA -0.477 57.722 58.200 -0.003 0.000 0.939 132 S CB -0.194 63.003 63.200 -0.005 0.000 0.804 132 S HN 0.202 nan 8.310 nan 0.000 0.480 133 L N 3.056 124.276 121.223 -0.005 0.000 2.361 133 L HA 0.333 4.673 4.340 -0.001 0.000 0.278 133 L C 1.188 178.058 176.870 -0.001 0.000 1.113 133 L CA 0.215 55.052 54.840 -0.005 0.000 0.849 133 L CB 0.617 42.674 42.059 -0.004 0.000 1.155 133 L HN 0.152 nan 8.230 nan 0.000 0.452 134 D N 1.807 122.206 120.400 -0.002 0.000 2.149 134 D HA -0.221 4.418 4.640 -0.001 0.000 0.198 134 D C 1.439 177.743 176.300 0.006 0.000 0.990 134 D CA 1.648 55.650 54.000 0.002 0.000 0.839 134 D CB 0.508 41.309 40.800 0.001 0.000 0.948 134 D HN 0.749 nan 8.370 nan 0.000 0.460 135 E N -0.305 119.898 120.200 0.004 0.000 2.153 135 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 135 E C 2.008 178.616 176.600 0.013 0.000 0.988 135 E CA 0.355 56.760 56.400 0.008 0.000 0.811 135 E CB -0.135 29.563 29.700 -0.003 0.000 0.746 135 E HN 0.359 nan 8.360 nan 0.000 0.466 136 L N 0.263 121.492 121.223 0.010 0.000 2.131 136 L HA -0.065 4.274 4.340 -0.001 0.000 0.206 136 L C 2.495 179.374 176.870 0.015 0.000 1.087 136 L CA 0.707 55.555 54.840 0.014 0.000 0.767 136 L CB -0.020 42.046 42.059 0.012 0.000 0.917 136 L HN 0.094 nan 8.230 nan 0.000 0.441 137 R N 0.145 120.653 120.500 0.012 0.000 2.096 137 R HA -0.226 4.113 4.340 -0.001 0.000 0.235 137 R C 2.073 178.382 176.300 0.015 0.000 1.127 137 R CA 1.760 57.868 56.100 0.012 0.000 0.968 137 R CB -0.287 30.019 30.300 0.010 0.000 0.861 137 R HN 0.365 nan 8.270 nan 0.000 0.440 138 Q N 0.697 120.508 119.800 0.019 0.000 2.079 138 Q HA -0.060 4.280 4.340 -0.001 0.000 0.200 138 Q C 2.149 178.165 176.000 0.026 0.000 0.974 138 Q CA 1.386 57.204 55.803 0.024 0.000 0.840 138 Q CB -0.457 28.299 28.738 0.031 0.000 0.898 138 Q HN 0.382 nan 8.270 nan 0.000 0.430 139 L N 0.040 121.280 121.223 0.027 0.000 2.017 139 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 139 L C 1.947 178.828 176.870 0.017 0.000 1.073 139 L CA 1.744 56.600 54.840 0.026 0.000 0.745 139 L CB -0.239 41.837 42.059 0.028 0.000 0.894 139 L HN 0.274 nan 8.230 nan 0.000 0.432 140 K N -0.687 119.723 120.400 0.015 0.000 2.147 140 K HA -0.225 4.094 4.320 -0.001 0.000 0.205 140 K C 2.047 178.652 176.600 0.009 0.000 1.049 140 K CA 1.275 57.568 56.287 0.011 0.000 0.936 140 K CB -0.100 32.407 32.500 0.012 0.000 0.722 140 K HN 0.458 nan 8.250 nan 0.000 0.446 141 Q N 0.613 120.420 119.800 0.011 0.000 2.124 141 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 141 Q C 1.743 177.748 176.000 0.007 0.000 0.977 141 Q CA 1.312 57.121 55.803 0.010 0.000 0.850 141 Q CB 0.181 28.927 28.738 0.013 0.000 0.901 141 Q HN 0.390 nan 8.270 nan 0.000 0.429 142 E N 0.019 120.224 120.200 0.008 0.000 2.170 142 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 142 E C 1.895 178.493 176.600 -0.004 0.000 0.981 142 E CA 0.331 56.733 56.400 0.002 0.000 0.830 142 E CB 0.030 29.732 29.700 0.004 0.000 0.775 142 E HN 0.183 nan 8.360 nan 0.000 0.470 143 L N 2.152 123.374 121.223 -0.002 0.000 2.141 143 L HA -0.124 4.216 4.340 -0.001 0.000 0.209 143 L C 1.317 178.183 176.870 -0.007 0.000 1.094 143 L CA 1.452 56.288 54.840 -0.006 0.000 0.763 143 L CB -0.348 41.708 42.059 -0.004 0.000 0.908 143 L HN 0.088 nan 8.230 nan 0.000 0.437 144 E N -0.762 119.436 120.200 -0.003 0.000 2.261 144 E HA 0.076 4.426 4.350 -0.001 0.000 0.308 144 E C 0.306 176.904 176.600 -0.003 0.000 1.400 144 E CA 0.020 56.418 56.400 -0.002 0.000 1.542 144 E CB -0.038 29.662 29.700 0.001 0.000 1.369 144 E HN 0.361 nan 8.360 nan 0.000 0.493 145 K N 0.658 121.054 120.400 -0.006 0.000 2.552 145 K HA 0.187 4.507 4.320 -0.001 0.000 0.196 145 K C 0.248 176.842 176.600 -0.010 0.000 1.785 145 K CA -0.154 56.129 56.287 -0.007 0.000 1.076 145 K CB 0.595 33.090 32.500 -0.008 0.000 1.559 145 K HN 0.198 nan 8.250 nan 0.000 0.591 146 L N 0.000 121.216 121.223 -0.012 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 146 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 146 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502