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 3nfd_1_D DATA FIRST_RESID 6 DATA SEQUENCE EAXTVGVDLV HIPGFAEQLS RPGSTFEQVF SPLERRHAQT RXXXXXXXXX DATA SEQUENCE XXXXXSRTEH LAGRWAAKEA FIKAWSQAIY GKPPVIEPDL VNFAEIEVLP DATA SEQUENCE DRWGRVALQL KGEVAAKLQE SIGDVELALS ISHDGDYATA LCLLRYQR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.463 176.600 -0.229 0.000 1.382 6 E CA 0.000 56.306 56.400 -0.156 0.000 0.976 6 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 10 V N -0.470 119.475 119.914 0.052 0.000 2.962 10 V HA 0.945 5.065 4.120 -0.000 0.000 0.313 10 V C -0.216 175.895 176.094 0.028 0.000 1.099 10 V CA 0.244 62.567 62.300 0.039 0.000 0.971 10 V CB 1.856 33.697 31.823 0.029 0.000 1.028 10 V HN 1.707 nan 8.190 nan 0.000 0.430 11 G N 3.209 112.025 108.800 0.026 0.000 2.643 11 G HA2 0.633 4.593 3.960 -0.000 0.000 0.305 11 G HA3 0.633 4.593 3.960 -0.000 0.000 0.305 11 G C -1.797 173.113 174.900 0.017 0.000 1.387 11 G CA -0.390 44.718 45.100 0.014 0.000 0.982 11 G HN 0.992 nan 8.290 nan 0.000 0.501 12 V N 1.259 121.178 119.914 0.009 0.000 2.864 12 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 12 V C -1.480 174.613 176.094 -0.002 0.000 1.073 12 V CA -0.747 61.558 62.300 0.008 0.000 0.956 12 V CB 2.520 34.349 31.823 0.010 0.000 1.023 12 V HN 0.824 nan 8.190 nan 0.000 0.435 13 D N 2.845 123.243 120.400 -0.004 0.000 2.990 13 D HA 0.545 5.185 4.640 -0.000 0.000 0.227 13 D C -1.855 174.455 176.300 0.018 0.000 1.249 13 D CA -0.278 53.713 54.000 -0.014 0.000 0.891 13 D CB 1.989 42.744 40.800 -0.075 0.000 1.647 13 D HN 0.511 nan 8.370 nan 0.000 0.530 14 L N 3.810 125.064 121.223 0.051 0.000 2.362 14 L HA 0.740 5.080 4.340 -0.000 0.000 0.275 14 L C -1.566 175.406 176.870 0.169 0.000 0.998 14 L CA -0.703 54.204 54.840 0.111 0.000 0.820 14 L CB 1.903 44.022 42.059 0.101 0.000 1.270 14 L HN 0.319 nan 8.230 nan 0.000 0.415 15 V N 3.898 123.936 119.914 0.206 0.000 2.483 15 V HA 0.296 4.415 4.120 -0.000 0.000 0.297 15 V C -0.854 175.367 176.094 0.212 0.000 1.027 15 V CA -0.763 61.659 62.300 0.203 0.000 0.855 15 V CB 1.355 33.230 31.823 0.087 0.000 0.995 15 V HN 0.776 nan 8.190 nan 0.000 0.424 16 H N 4.162 123.278 119.070 0.077 0.000 2.878 16 H HA 0.363 4.919 4.556 -0.000 0.000 0.290 16 H C 0.785 176.039 175.328 -0.122 0.000 1.065 16 H CA -0.020 55.899 56.048 -0.215 0.000 1.477 16 H CB 0.749 30.445 29.762 -0.109 0.000 1.484 16 H HN 0.606 nan 8.280 nan 0.000 0.504 17 I N 6.865 127.155 120.570 -0.468 0.000 2.202 17 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 17 I C -0.681 175.267 176.117 -0.281 0.000 1.091 17 I CA 0.393 61.531 61.300 -0.270 0.000 1.368 17 I CB -0.981 36.883 38.000 -0.227 0.000 1.058 17 I HN 0.569 nan 8.210 nan 0.000 0.410 18 P HA -0.147 nan 4.420 nan 0.000 0.215 18 P C 1.634 178.828 177.300 -0.177 0.000 1.153 18 P CA 1.762 64.659 63.100 -0.338 0.000 0.853 18 P CB -0.227 31.247 31.700 -0.377 0.000 0.788 19 G N -0.961 107.760 108.800 -0.132 0.000 2.404 19 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 19 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 19 G C 1.431 176.363 174.900 0.053 0.000 1.174 19 G CA 0.391 45.540 45.100 0.081 0.000 0.780 19 G HN 0.228 nan 8.290 nan 0.000 0.537 20 F N 2.419 122.313 119.950 -0.093 0.000 2.095 20 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 20 F C 2.785 178.432 175.800 -0.256 0.000 1.104 20 F CA 1.686 59.582 58.000 -0.172 0.000 1.232 20 F CB -0.144 38.756 39.000 -0.167 0.000 0.987 20 F HN 0.226 nan 8.300 nan 0.000 0.475 21 A N 0.348 123.038 122.820 -0.217 0.000 1.933 21 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 21 A C 1.978 179.398 177.584 -0.273 0.000 1.175 21 A CA 1.851 53.716 52.037 -0.286 0.000 0.628 21 A CB -0.943 17.977 19.000 -0.134 0.000 0.814 21 A HN 0.634 nan 8.150 nan 0.000 0.444 22 E N 0.259 120.350 120.200 -0.181 0.000 2.072 22 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 22 E C 1.895 178.414 176.600 -0.135 0.000 0.982 22 E CA 1.735 58.061 56.400 -0.122 0.000 0.803 22 E CB -0.663 29.001 29.700 -0.060 0.000 0.755 22 E HN 0.681 nan 8.360 nan 0.000 0.453 23 Q N -0.341 119.363 119.800 -0.159 0.000 2.135 23 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 23 Q C 2.122 178.027 176.000 -0.158 0.000 0.981 23 Q CA 1.413 57.156 55.803 -0.099 0.000 0.856 23 Q CB -0.220 28.531 28.738 0.022 0.000 0.902 23 Q HN 0.287 nan 8.270 nan 0.000 0.425 24 L N 0.392 121.334 121.223 -0.469 0.000 2.131 24 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 24 L C 2.126 178.872 176.870 -0.207 0.000 1.092 24 L CA 2.020 56.576 54.840 -0.474 0.000 0.759 24 L CB -0.297 41.318 42.059 -0.741 0.000 0.903 24 L HN 0.205 nan 8.230 nan 0.000 0.435 25 S N -1.398 114.199 115.700 -0.171 0.000 2.524 25 S HA 0.062 4.531 4.470 -0.000 0.000 0.215 25 S C 0.967 175.528 174.600 -0.066 0.000 0.986 25 S CA -0.575 57.562 58.200 -0.104 0.000 0.911 25 S CB -0.357 62.783 63.200 -0.100 0.000 0.805 25 S HN 0.479 nan 8.310 nan 0.000 0.501 26 R N 2.269 122.734 120.500 -0.058 0.000 2.347 26 R HA 0.411 4.751 4.340 -0.000 0.000 0.304 26 R C -2.994 173.292 176.300 -0.025 0.000 1.072 26 R CA -1.239 54.840 56.100 -0.036 0.000 0.980 26 R CB -0.676 29.607 30.300 -0.028 0.000 0.986 26 R HN -0.001 nan 8.270 nan 0.000 0.448 27 P HA 0.035 nan 4.420 nan 0.000 0.260 27 P C 0.488 177.780 177.300 -0.014 0.000 1.185 27 P CA 1.170 64.260 63.100 -0.016 0.000 0.763 27 P CB 0.920 32.611 31.700 -0.015 0.000 0.776 28 G N 2.046 110.838 108.800 -0.013 0.000 2.316 28 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 28 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 28 G C 0.522 175.410 174.900 -0.021 0.000 0.999 28 G CA 0.033 45.124 45.100 -0.015 0.000 0.649 28 G HN 0.751 nan 8.290 nan 0.000 0.489 29 S N 0.757 116.449 115.700 -0.015 0.000 2.643 29 S HA 0.268 4.738 4.470 -0.000 0.000 0.310 29 S C 1.710 176.288 174.600 -0.037 0.000 1.253 29 S CA 1.484 59.677 58.200 -0.011 0.000 1.047 29 S CB 0.580 63.804 63.200 0.040 0.000 0.767 29 S HN 0.545 nan 8.310 nan 0.000 0.498 30 T N 6.101 120.578 114.554 -0.128 0.000 3.043 30 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 30 T C 1.136 175.724 174.700 -0.187 0.000 1.094 30 T CA 0.644 62.642 62.100 -0.170 0.000 1.127 30 T CB -0.296 68.426 68.868 -0.244 0.000 0.905 30 T HN 0.669 nan 8.240 nan 0.000 0.490 31 F N 2.132 121.976 119.950 -0.177 0.000 2.373 31 F HA -0.037 4.490 4.527 -0.000 0.000 0.300 31 F C 2.278 178.072 175.800 -0.011 0.000 1.080 31 F CA 0.495 58.383 58.000 -0.186 0.000 1.417 31 F CB -0.395 38.475 39.000 -0.217 0.000 1.070 31 F HN 0.146 nan 8.300 nan 0.000 0.546 32 E N -0.115 120.176 120.200 0.153 0.000 2.401 32 E HA -0.197 4.152 4.350 -0.000 0.000 0.199 32 E C 1.423 178.101 176.600 0.129 0.000 1.023 32 E CA 0.957 57.440 56.400 0.137 0.000 0.859 32 E CB -0.082 29.663 29.700 0.075 0.000 0.780 32 E HN 0.530 nan 8.360 nan 0.000 0.523 33 Q N -1.342 118.506 119.800 0.080 0.000 2.189 33 Q HA 0.103 4.443 4.340 -0.000 0.000 0.223 33 Q C 1.685 177.720 176.000 0.058 0.000 0.828 33 Q CA -0.083 55.761 55.803 0.069 0.000 0.967 33 Q CB 1.059 29.821 28.738 0.040 0.000 1.139 33 Q HN -0.035 nan 8.270 nan 0.000 0.497 34 V N -0.020 119.872 119.914 -0.037 0.000 2.591 34 V HA 0.000 4.120 4.120 -0.000 0.000 0.249 34 V C 0.053 176.008 176.094 -0.231 0.000 1.053 34 V CA 1.174 63.359 62.300 -0.192 0.000 1.068 34 V CB -0.000 31.480 31.823 -0.571 0.000 0.689 34 V HN 0.167 nan 8.190 nan 0.000 0.462 35 F N 0.825 120.906 119.950 0.218 0.000 2.408 35 F HA 0.452 4.979 4.527 -0.000 0.000 0.344 35 F C 0.962 176.850 175.800 0.147 0.000 1.112 35 F CA -0.884 57.233 58.000 0.195 0.000 1.096 35 F CB 0.829 39.938 39.000 0.182 0.000 1.129 35 F HN -0.045 nan 8.300 nan 0.000 0.486 36 S N 2.828 118.707 115.700 0.298 0.000 2.589 36 S HA 0.201 4.670 4.470 -0.000 0.000 0.265 36 S C -1.935 172.770 174.600 0.174 0.000 1.342 36 S CA -0.954 57.360 58.200 0.190 0.000 1.005 36 S CB 0.934 64.219 63.200 0.142 0.000 0.909 36 S HN 0.389 nan 8.310 nan 0.000 0.555 37 P HA -0.184 nan 4.420 nan 0.000 0.217 37 P C 1.717 179.075 177.300 0.097 0.000 1.162 37 P CA 1.028 64.187 63.100 0.097 0.000 0.901 37 P CB -0.056 31.686 31.700 0.069 0.000 0.793 38 L N -0.326 120.951 121.223 0.090 0.000 2.012 38 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 38 L C 2.270 179.216 176.870 0.126 0.000 1.073 38 L CA 1.873 56.764 54.840 0.087 0.000 0.748 38 L CB -0.706 41.390 42.059 0.061 0.000 0.891 38 L HN -0.047 nan 8.230 nan 0.000 0.431 39 E N -0.554 119.742 120.200 0.159 0.000 2.097 39 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 39 E C 2.305 179.017 176.600 0.187 0.000 1.000 39 E CA 1.480 58.009 56.400 0.214 0.000 0.804 39 E CB -0.111 29.770 29.700 0.302 0.000 0.740 39 E HN 0.476 nan 8.360 nan 0.000 0.454 40 R N 0.431 121.022 120.500 0.152 0.000 2.075 40 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 40 R C 2.516 178.849 176.300 0.054 0.000 1.126 40 R CA 1.516 57.668 56.100 0.087 0.000 0.963 40 R CB -0.192 30.166 30.300 0.096 0.000 0.858 40 R HN 0.226 nan 8.270 nan 0.000 0.435 41 R N -0.698 119.845 120.500 0.071 0.000 2.073 41 R HA -0.121 4.218 4.340 -0.000 0.000 0.229 41 R C 1.951 178.270 176.300 0.031 0.000 1.120 41 R CA 1.696 57.820 56.100 0.040 0.000 0.967 41 R CB -0.840 29.484 30.300 0.040 0.000 0.862 41 R HN 0.302 nan 8.270 nan 0.000 0.436 42 H N 1.515 120.577 119.070 -0.013 0.000 2.352 42 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 42 H C 2.126 177.356 175.328 -0.164 0.000 1.097 42 H CA 2.082 58.100 56.048 -0.049 0.000 1.311 42 H CB -0.142 29.637 29.762 0.028 0.000 1.377 42 H HN 0.387 nan 8.280 nan 0.000 0.504 43 A N 0.275 123.040 122.820 -0.091 0.000 1.972 43 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 43 A C 2.183 179.624 177.584 -0.240 0.000 1.169 43 A CA 1.555 53.444 52.037 -0.246 0.000 0.635 43 A CB -0.281 18.695 19.000 -0.041 0.000 0.810 43 A HN 0.489 nan 8.150 nan 0.000 0.446 44 Q N -0.217 119.490 119.800 -0.155 0.000 2.224 44 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 44 Q C 2.262 178.163 176.000 -0.165 0.000 0.970 44 Q CA 1.903 57.628 55.803 -0.130 0.000 0.865 44 Q CB -1.216 27.476 28.738 -0.077 0.000 0.922 44 Q HN 0.900 nan 8.270 nan 0.000 0.445 45 T N -1.570 112.846 114.554 -0.231 0.000 2.803 45 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 45 T C 1.088 175.638 174.700 -0.250 0.000 1.052 45 T CA 0.619 62.570 62.100 -0.248 0.000 1.136 45 T CB 0.078 68.740 68.868 -0.345 0.000 0.864 45 T HN -0.000 nan 8.240 nan 0.000 0.467 62 R N 1.730 122.195 120.500 -0.060 0.000 2.112 62 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 62 R C 2.173 178.451 176.300 -0.037 0.000 1.137 62 R CA 2.269 58.331 56.100 -0.063 0.000 0.944 62 R CB -1.267 28.981 30.300 -0.087 0.000 0.857 62 R HN 0.589 nan 8.270 nan 0.000 0.435 63 T N 1.011 115.538 114.554 -0.046 0.000 2.699 63 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 63 T C 1.610 176.285 174.700 -0.042 0.000 1.036 63 T CA 1.729 63.825 62.100 -0.006 0.000 1.147 63 T CB -0.196 68.659 68.868 -0.022 0.000 0.862 63 T HN 0.431 nan 8.240 nan 0.000 0.446 64 E N -0.285 119.831 120.200 -0.140 0.000 2.106 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 64 E C 2.079 178.388 176.600 -0.485 0.000 0.984 64 E CA 1.026 57.213 56.400 -0.356 0.000 0.806 64 E CB -0.164 29.293 29.700 -0.405 0.000 0.750 64 E HN 0.634 nan 8.360 nan 0.000 0.458 65 H N 0.885 119.752 119.070 -0.339 0.000 2.293 65 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 65 H C 1.993 177.224 175.328 -0.162 0.000 1.082 65 H CA 1.504 57.438 56.048 -0.191 0.000 1.308 65 H CB -0.125 29.584 29.762 -0.088 0.000 1.375 65 H HN 0.029 nan 8.280 nan 0.000 0.495 66 L N -0.132 120.998 121.223 -0.154 0.000 2.079 66 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 66 L C 2.839 179.555 176.870 -0.258 0.000 1.081 66 L CA 0.993 55.668 54.840 -0.276 0.000 0.752 66 L CB -0.707 41.166 42.059 -0.310 0.000 0.896 66 L HN 0.479 nan 8.230 nan 0.000 0.433 67 A N 0.348 122.844 122.820 -0.539 0.000 1.902 67 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 67 A C 2.422 179.784 177.584 -0.370 0.000 1.181 67 A CA 1.744 53.199 52.037 -0.970 0.000 0.623 67 A CB -1.260 17.257 19.000 -0.805 0.000 0.818 67 A HN 0.445 nan 8.150 nan 0.000 0.443 68 G N -0.622 108.028 108.800 -0.251 0.000 2.446 68 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 68 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 68 G C 1.695 176.570 174.900 -0.041 0.000 1.168 68 G CA 1.244 46.287 45.100 -0.096 0.000 0.771 68 G HN 0.456 nan 8.290 nan 0.000 0.551 69 R N -0.653 119.823 120.500 -0.039 0.000 2.092 69 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 69 R C 2.118 178.609 176.300 0.317 0.000 1.119 69 R CA 0.870 57.056 56.100 0.142 0.000 0.970 69 R CB -0.793 29.638 30.300 0.217 0.000 0.864 69 R HN 0.681 nan 8.270 nan 0.000 0.440 70 W N 0.709 122.112 121.300 0.170 0.000 2.358 70 W HA -0.203 4.457 4.660 -0.000 0.000 0.303 70 W C 1.666 178.199 176.519 0.023 0.000 1.208 70 W CA 1.367 58.773 57.345 0.102 0.000 1.274 70 W CB -0.114 29.417 29.460 0.119 0.000 1.138 70 W HN 0.202 nan 8.180 nan 0.000 0.515 71 A N 1.050 123.826 122.820 -0.074 0.000 1.908 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 71 A C 2.110 179.625 177.584 -0.115 0.000 1.181 71 A CA 2.618 54.566 52.037 -0.149 0.000 0.627 71 A CB -1.327 17.646 19.000 -0.045 0.000 0.818 71 A HN 0.352 nan 8.150 nan 0.000 0.445 72 A N -0.088 122.714 122.820 -0.030 0.000 1.877 72 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 72 A C 2.107 179.721 177.584 0.051 0.000 1.186 72 A CA 1.927 53.978 52.037 0.025 0.000 0.620 72 A CB -0.469 18.563 19.000 0.052 0.000 0.822 72 A HN 0.563 nan 8.150 nan 0.000 0.443 73 K N -0.323 120.091 120.400 0.023 0.000 2.032 73 K HA -0.141 4.178 4.320 -0.000 0.000 0.209 73 K C 2.004 178.637 176.600 0.055 0.000 1.048 73 K CA 1.485 57.836 56.287 0.105 0.000 0.927 73 K CB -0.178 32.392 32.500 0.117 0.000 0.712 73 K HN 0.453 nan 8.250 nan 0.000 0.441 74 E N 0.522 120.540 120.200 -0.303 0.000 2.110 74 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 74 E C 2.094 178.646 176.600 -0.079 0.000 0.988 74 E CA 1.181 57.408 56.400 -0.289 0.000 0.804 74 E CB -0.122 29.254 29.700 -0.540 0.000 0.745 74 E HN 0.341 nan 8.360 nan 0.000 0.458 75 A N 0.981 123.779 122.820 -0.037 0.000 1.898 75 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 75 A C 2.037 179.666 177.584 0.075 0.000 1.181 75 A CA 0.978 53.025 52.037 0.016 0.000 0.620 75 A CB -0.813 18.204 19.000 0.028 0.000 0.819 75 A HN 0.303 nan 8.150 nan 0.000 0.442 76 F N 0.851 120.819 119.950 0.030 0.000 2.065 76 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 76 F C 1.951 177.838 175.800 0.145 0.000 1.112 76 F CA 1.867 59.913 58.000 0.076 0.000 1.212 76 F CB -0.095 38.952 39.000 0.079 0.000 0.975 76 F HN 0.145 nan 8.300 nan 0.000 0.476 77 I N 1.042 121.575 120.570 -0.062 0.000 2.194 77 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 77 I C 2.284 178.302 176.117 -0.164 0.000 1.093 77 I CA 1.644 62.870 61.300 -0.123 0.000 1.355 77 I CB -1.335 36.713 38.000 0.079 0.000 1.046 77 I HN 0.292 nan 8.210 nan 0.000 0.413 78 K N 0.570 120.913 120.400 -0.096 0.000 2.026 78 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 78 K C 2.217 178.775 176.600 -0.070 0.000 1.048 78 K CA 1.546 57.791 56.287 -0.071 0.000 0.929 78 K CB -0.233 32.246 32.500 -0.035 0.000 0.713 78 K HN 0.283 nan 8.250 nan 0.000 0.439 79 A N 1.270 124.044 122.820 -0.077 0.000 1.908 79 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 79 A C 1.915 179.466 177.584 -0.055 0.000 1.181 79 A CA 1.509 53.518 52.037 -0.048 0.000 0.627 79 A CB -0.877 18.109 19.000 -0.024 0.000 0.818 79 A HN 0.581 nan 8.150 nan 0.000 0.445 80 W N 1.371 122.410 121.300 -0.435 0.000 2.355 80 W HA -0.110 4.550 4.660 0.000 0.000 0.309 80 W C 2.374 178.724 176.519 -0.282 0.000 1.206 80 W CA 1.419 58.495 57.345 -0.448 0.000 1.284 80 W CB -1.013 28.019 29.460 -0.713 0.000 1.145 80 W HN 0.316 nan 8.180 nan 0.000 0.502 81 S N 0.434 116.038 115.700 -0.161 0.000 2.383 81 S HA -0.239 4.230 4.470 -0.000 0.000 0.229 81 S C 1.761 176.321 174.600 -0.066 0.000 1.030 81 S CA 1.571 59.645 58.200 -0.210 0.000 1.002 81 S CB -0.401 62.687 63.200 -0.186 0.000 0.829 81 S HN 0.321 nan 8.310 nan 0.000 0.467 82 Q N 0.769 120.568 119.800 -0.001 0.000 2.119 82 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 82 Q C 2.397 178.457 176.000 0.099 0.000 0.972 82 Q CA 1.263 57.113 55.803 0.079 0.000 0.847 82 Q CB -0.590 28.185 28.738 0.061 0.000 0.903 82 Q HN 0.593 nan 8.270 nan 0.000 0.433 83 A N 1.202 124.043 122.820 0.035 0.000 2.121 83 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 83 A C 1.738 179.342 177.584 0.034 0.000 1.154 83 A CA 0.873 52.899 52.037 -0.018 0.000 0.679 83 A CB -0.511 18.230 19.000 -0.433 0.000 0.795 83 A HN 0.475 nan 8.150 nan 0.000 0.458 84 I N -5.512 115.077 120.570 0.032 0.000 3.762 84 I HA 0.370 4.540 4.170 -0.000 0.000 0.333 84 I C 0.141 176.282 176.117 0.040 0.000 1.566 84 I CA -1.031 60.285 61.300 0.026 0.000 1.129 84 I CB -0.219 37.753 38.000 -0.046 0.000 1.218 84 I HN 0.114 nan 8.210 nan 0.000 0.456 85 Y N 3.228 123.516 120.300 -0.021 0.000 2.944 85 Y HA 0.175 4.725 4.550 -0.000 0.000 0.340 85 Y C 1.593 177.485 175.900 -0.014 0.000 1.275 85 Y CA 1.708 59.798 58.100 -0.018 0.000 1.590 85 Y CB 0.356 38.818 38.460 0.004 0.000 1.218 85 Y HN 0.621 nan 8.280 nan 0.000 0.576 86 G N 3.861 112.362 108.800 -0.498 0.000 2.184 86 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 86 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 86 G C -0.023 174.786 174.900 -0.151 0.000 0.975 86 G CA 0.344 45.247 45.100 -0.329 0.000 0.642 86 G HN 0.591 nan 8.290 nan 0.000 0.536 87 K N 0.908 121.236 120.400 -0.121 0.000 2.318 87 K HA 0.545 4.865 4.320 -0.000 0.000 0.249 87 K C -2.387 174.144 176.600 -0.115 0.000 0.942 87 K CA -1.989 54.246 56.287 -0.086 0.000 0.808 87 K CB 2.291 34.765 32.500 -0.043 0.000 1.189 87 K HN 0.010 nan 8.250 nan 0.000 0.428 88 P HA 0.058 nan 4.420 nan 0.000 0.267 88 P C -2.524 174.686 177.300 -0.150 0.000 1.201 88 P CA -0.892 62.139 63.100 -0.115 0.000 0.775 88 P CB -0.688 30.959 31.700 -0.087 0.000 0.854 89 P HA -0.017 nan 4.420 nan 0.000 0.264 89 P C 1.122 178.278 177.300 -0.239 0.000 1.183 89 P CA 0.051 63.004 63.100 -0.245 0.000 0.763 89 P CB 0.326 31.898 31.700 -0.212 0.000 0.807 90 V N 3.435 123.136 119.914 -0.355 0.000 2.283 90 V HA -0.084 4.036 4.120 -0.000 0.000 0.243 90 V C 1.187 177.173 176.094 -0.181 0.000 1.039 90 V CA 1.463 63.612 62.300 -0.251 0.000 1.016 90 V CB -0.312 31.326 31.823 -0.308 0.000 0.650 90 V HN 0.436 nan 8.190 nan 0.000 0.449 91 I N 0.515 120.924 120.570 -0.267 0.000 2.382 91 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 91 I C -0.122 175.891 176.117 -0.174 0.000 1.002 91 I CA -0.622 60.582 61.300 -0.160 0.000 1.135 91 I CB 1.350 39.284 38.000 -0.110 0.000 1.288 91 I HN 0.084 nan 8.210 nan 0.000 0.448 92 E N 7.223 127.352 120.200 -0.118 0.000 2.568 92 E HA -0.071 4.279 4.350 -0.000 0.000 0.262 92 E C -1.583 174.963 176.600 -0.090 0.000 0.961 92 E CA -0.955 55.387 56.400 -0.098 0.000 0.945 92 E CB 0.444 30.105 29.700 -0.065 0.000 0.924 92 E HN 0.354 nan 8.360 nan 0.000 0.467 93 P HA -0.175 nan 4.420 nan 0.000 0.215 93 P C 0.456 177.754 177.300 -0.004 0.000 1.153 93 P CA 1.443 64.520 63.100 -0.038 0.000 0.853 93 P CB 0.115 31.812 31.700 -0.006 0.000 0.788 94 D N -1.356 119.042 120.400 -0.004 0.000 2.378 94 D HA -0.066 4.574 4.640 -0.000 0.000 0.227 94 D C 1.303 177.599 176.300 -0.007 0.000 1.012 94 D CA 0.635 54.640 54.000 0.009 0.000 0.905 94 D CB -0.950 39.852 40.800 0.003 0.000 0.895 94 D HN 0.230 nan 8.370 nan 0.000 0.532 95 L N 0.231 121.434 121.223 -0.033 0.000 2.858 95 L HA 0.190 4.529 4.340 -0.000 0.000 0.251 95 L C 0.317 177.144 176.870 -0.072 0.000 1.149 95 L CA -0.339 54.477 54.840 -0.040 0.000 0.955 95 L CB 0.590 42.626 42.059 -0.038 0.000 1.289 95 L HN 0.013 nan 8.230 nan 0.000 0.542 96 V N -0.899 118.934 119.914 -0.136 0.000 2.529 96 V HA 0.144 4.264 4.120 -0.000 0.000 0.292 96 V C 0.225 176.170 176.094 -0.249 0.000 1.028 96 V CA -0.340 61.795 62.300 -0.276 0.000 1.074 96 V CB 0.530 31.998 31.823 -0.592 0.000 0.958 96 V HN 0.244 nan 8.190 nan 0.000 0.481 97 N N 3.673 122.275 118.700 -0.164 0.000 2.437 97 N HA 0.329 5.069 4.740 -0.000 0.000 0.243 97 N C 0.043 175.518 175.510 -0.059 0.000 1.041 97 N CA -0.564 52.452 53.050 -0.056 0.000 0.940 97 N CB 0.515 38.998 38.487 -0.007 0.000 1.133 97 N HN 0.699 nan 8.380 nan 0.000 0.506 98 F N 1.883 121.874 119.950 0.070 0.000 2.615 98 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 98 F C 2.159 177.996 175.800 0.062 0.000 1.124 98 F CA 0.363 58.420 58.000 0.096 0.000 1.451 98 F CB -0.002 39.091 39.000 0.155 0.000 1.103 98 F HN 0.653 nan 8.300 nan 0.000 0.569 99 A N -0.245 122.694 122.820 0.199 0.000 2.172 99 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 99 A C 1.949 179.590 177.584 0.094 0.000 1.154 99 A CA 1.077 53.200 52.037 0.143 0.000 0.701 99 A CB -0.583 18.488 19.000 0.119 0.000 0.789 99 A HN 0.413 nan 8.150 nan 0.000 0.465 100 E N -0.730 119.509 120.200 0.065 0.000 2.435 100 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 100 E C -0.389 176.194 176.600 -0.028 0.000 1.029 100 E CA 0.226 56.635 56.400 0.014 0.000 0.865 100 E CB 0.046 29.747 29.700 0.001 0.000 0.833 100 E HN 0.641 nan 8.360 nan 0.000 0.510 101 I N 2.705 123.281 120.570 0.010 0.000 2.395 101 I HA 0.072 4.242 4.170 -0.000 0.000 0.282 101 I C -0.036 176.081 176.117 0.001 0.000 1.107 101 I CA -0.389 60.865 61.300 -0.077 0.000 1.210 101 I CB 0.396 38.405 38.000 0.016 0.000 1.456 101 I HN -0.009 nan 8.210 nan 0.000 0.504 102 E N 5.112 125.296 120.200 -0.025 0.000 2.204 102 E HA 0.489 4.839 4.350 -0.000 0.000 0.276 102 E C -1.114 175.493 176.600 0.011 0.000 0.974 102 E CA -0.807 55.614 56.400 0.036 0.000 0.815 102 E CB 2.014 31.743 29.700 0.048 0.000 1.119 102 E HN 0.159 nan 8.360 nan 0.000 0.393 103 V N 4.582 124.527 119.914 0.053 0.000 2.353 103 V HA 0.142 4.261 4.120 -0.000 0.000 0.264 103 V C -0.417 175.680 176.094 0.005 0.000 1.049 103 V CA -0.599 61.719 62.300 0.029 0.000 0.896 103 V CB 0.467 32.321 31.823 0.052 0.000 1.025 103 V HN 0.616 nan 8.190 nan 0.000 0.475 104 L N 10.117 131.330 121.223 -0.018 0.000 2.264 104 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 104 L C -2.172 174.665 176.870 -0.055 0.000 1.039 104 L CA -1.724 53.092 54.840 -0.040 0.000 0.829 104 L CB 1.386 43.427 42.059 -0.029 0.000 1.211 104 L HN 0.371 nan 8.230 nan 0.000 0.427 105 P HA 0.273 nan 4.420 nan 0.000 0.281 105 P C -1.248 176.001 177.300 -0.086 0.000 1.249 105 P CA -0.387 62.644 63.100 -0.115 0.000 0.810 105 P CB 1.224 32.753 31.700 -0.284 0.000 1.008 106 D N 1.002 121.396 120.400 -0.010 0.000 2.478 106 D HA 0.103 4.743 4.640 -0.000 0.000 0.269 106 D C 1.198 177.428 176.300 -0.118 0.000 1.232 106 D CA -0.683 53.315 54.000 -0.004 0.000 1.059 106 D CB 0.448 41.343 40.800 0.159 0.000 1.104 106 D HN 0.318 nan 8.370 nan 0.000 0.566 107 R N -0.705 119.553 120.500 -0.403 0.000 2.237 107 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 107 R C 0.363 176.221 176.300 -0.736 0.000 1.080 107 R CA 0.735 56.395 56.100 -0.734 0.000 0.995 107 R CB -0.067 29.516 30.300 -1.195 0.000 0.875 107 R HN 0.597 nan 8.270 nan 0.000 0.462 108 W N -0.388 120.934 121.300 0.036 0.000 3.123 108 W HA 0.354 5.014 4.660 -0.000 0.000 0.383 108 W C 0.686 177.235 176.519 0.050 0.000 1.102 108 W CA 0.212 57.581 57.345 0.039 0.000 1.865 108 W CB 0.822 30.298 29.460 0.026 0.000 1.111 108 W HN 0.419 nan 8.180 nan 0.000 0.621 109 G N 1.491 110.400 108.800 0.182 0.000 2.175 109 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 109 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 109 G C 0.296 175.278 174.900 0.136 0.000 0.982 109 G CA -0.400 44.796 45.100 0.161 0.000 0.641 109 G HN 0.052 nan 8.290 nan 0.000 0.527 110 R N 0.070 120.661 120.500 0.152 0.000 2.643 110 R HA 0.545 4.885 4.340 -0.000 0.000 0.270 110 R C 0.709 177.052 176.300 0.071 0.000 1.061 110 R CA 0.276 56.442 56.100 0.110 0.000 1.107 110 R CB 0.908 31.281 30.300 0.123 0.000 0.999 110 R HN 0.943 nan 8.270 nan 0.000 0.460 111 V N -1.356 118.590 119.914 0.052 0.000 2.628 111 V HA 0.966 5.086 4.120 -0.000 0.000 0.306 111 V C -0.419 175.690 176.094 0.024 0.000 1.045 111 V CA -1.075 61.243 62.300 0.030 0.000 0.905 111 V CB 1.900 33.742 31.823 0.031 0.000 0.997 111 V HN 0.800 nan 8.190 nan 0.000 0.436 112 A N 4.575 127.401 122.820 0.009 0.000 2.449 112 A HA 0.842 5.162 4.320 -0.000 0.000 0.302 112 A C -0.875 176.697 177.584 -0.020 0.000 1.048 112 A CA -0.845 51.192 52.037 0.000 0.000 0.708 112 A CB 1.656 20.657 19.000 0.001 0.000 1.274 112 A HN 1.037 nan 8.150 nan 0.000 0.410 113 L N 1.690 122.891 121.223 -0.037 0.000 2.313 113 L HA 0.379 4.719 4.340 -0.000 0.000 0.282 113 L C 0.430 177.231 176.870 -0.115 0.000 1.092 113 L CA -0.008 54.776 54.840 -0.094 0.000 0.831 113 L CB 1.129 43.102 42.059 -0.143 0.000 1.159 113 L HN 0.849 nan 8.230 nan 0.000 0.442 114 Q N 4.244 123.976 119.800 -0.115 0.000 2.394 114 Q HA 0.385 4.725 4.340 -0.000 0.000 0.259 114 Q C -1.342 174.571 176.000 -0.144 0.000 1.021 114 Q CA -0.778 54.963 55.803 -0.103 0.000 0.805 114 Q CB 1.041 29.745 28.738 -0.057 0.000 1.226 114 Q HN 0.436 nan 8.270 nan 0.000 0.476 115 L N 3.967 125.079 121.223 -0.185 0.000 2.357 115 L HA 0.564 4.903 4.340 -0.000 0.000 0.273 115 L C 0.016 176.812 176.870 -0.124 0.000 1.080 115 L CA 0.093 54.803 54.840 -0.217 0.000 0.803 115 L CB 0.912 42.789 42.059 -0.304 0.000 1.174 115 L HN 0.766 nan 8.230 nan 0.000 0.443 116 K N -0.096 120.248 120.400 -0.093 0.000 2.499 116 K HA 0.759 5.079 4.320 -0.000 0.000 0.277 116 K C 0.354 176.934 176.600 -0.033 0.000 1.025 116 K CA -0.238 56.018 56.287 -0.052 0.000 0.900 116 K CB 1.342 33.824 32.500 -0.031 0.000 1.494 116 K HN 0.578 nan 8.250 nan 0.000 0.442 117 G N 1.576 110.365 108.800 -0.018 0.000 2.652 117 G HA2 -0.444 3.515 3.960 -0.000 0.000 0.318 117 G HA3 -0.444 3.515 3.960 -0.000 0.000 0.318 117 G C 0.810 175.709 174.900 -0.000 0.000 1.295 117 G CA 1.079 46.175 45.100 -0.005 0.000 0.999 117 G HN 0.896 nan 8.290 nan 0.000 0.548 118 E N -0.460 119.748 120.200 0.014 0.000 2.110 118 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 118 E C 2.799 179.439 176.600 0.066 0.000 0.988 118 E CA 1.696 58.116 56.400 0.034 0.000 0.804 118 E CB -0.291 29.430 29.700 0.035 0.000 0.745 118 E HN 0.446 nan 8.360 nan 0.000 0.458 119 V N 0.685 120.638 119.914 0.065 0.000 2.287 119 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 119 V C 2.313 178.379 176.094 -0.048 0.000 1.053 119 V CA 1.926 64.289 62.300 0.105 0.000 1.027 119 V CB -0.936 30.947 31.823 0.100 0.000 0.646 119 V HN 0.457 nan 8.190 nan 0.000 0.447 120 A N -0.121 122.653 122.820 -0.077 0.000 1.877 120 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 120 A C 2.440 179.976 177.584 -0.080 0.000 1.186 120 A CA 2.112 54.080 52.037 -0.116 0.000 0.620 120 A CB -0.861 18.084 19.000 -0.092 0.000 0.822 120 A HN 0.575 nan 8.150 nan 0.000 0.443 121 A N -0.447 122.356 122.820 -0.027 0.000 1.908 121 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 121 A C 2.099 179.696 177.584 0.021 0.000 1.181 121 A CA 1.852 53.887 52.037 -0.002 0.000 0.627 121 A CB -0.344 18.665 19.000 0.014 0.000 0.818 121 A HN 0.351 nan 8.150 nan 0.000 0.445 122 K N -0.808 119.634 120.400 0.070 0.000 2.155 122 K HA -0.010 4.309 4.320 -0.000 0.000 0.203 122 K C 1.879 178.592 176.600 0.188 0.000 1.052 122 K CA 0.947 57.342 56.287 0.179 0.000 0.948 122 K CB -0.624 32.071 32.500 0.325 0.000 0.728 122 K HN 0.459 nan 8.250 nan 0.000 0.448 123 L N 1.796 122.941 121.223 -0.130 0.000 2.027 123 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 123 L C 2.563 179.329 176.870 -0.175 0.000 1.074 123 L CA 1.869 56.429 54.840 -0.467 0.000 0.745 123 L CB -0.652 40.937 42.059 -0.783 0.000 0.898 123 L HN 0.093 nan 8.230 nan 0.000 0.433 124 Q N 0.063 119.796 119.800 -0.111 0.000 2.061 124 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 124 Q C 2.119 178.119 176.000 -0.000 0.000 0.984 124 Q CA 2.309 58.082 55.803 -0.049 0.000 0.846 124 Q CB -0.355 28.361 28.738 -0.037 0.000 0.902 124 Q HN 0.643 nan 8.270 nan 0.000 0.421 125 E N -0.530 119.685 120.200 0.026 0.000 2.049 125 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 125 E C 1.972 178.613 176.600 0.068 0.000 1.007 125 E CA 1.747 58.176 56.400 0.050 0.000 0.809 125 E CB -0.117 29.622 29.700 0.065 0.000 0.749 125 E HN 0.609 nan 8.360 nan 0.000 0.450 126 S N 0.245 116.011 115.700 0.109 0.000 2.425 126 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 126 S C 1.961 176.618 174.600 0.096 0.000 1.024 126 S CA 0.983 59.261 58.200 0.131 0.000 0.951 126 S CB -0.171 63.174 63.200 0.241 0.000 0.796 126 S HN 0.467 nan 8.310 nan 0.000 0.498 127 I N -3.644 116.959 120.570 0.054 0.000 4.557 127 I HA 0.607 4.777 4.170 -0.000 0.000 0.333 127 I C 0.881 177.034 176.117 0.059 0.000 1.332 127 I CA -0.132 61.184 61.300 0.026 0.000 1.240 127 I CB 0.579 38.485 38.000 -0.157 0.000 1.312 127 I HN 0.431 nan 8.210 nan 0.000 0.457 128 G N 2.066 110.882 108.800 0.026 0.000 2.512 128 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.210 128 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.210 128 G C -1.352 173.555 174.900 0.011 0.000 1.295 128 G CA -0.150 44.969 45.100 0.033 0.000 0.934 128 G HN 0.312 nan 8.290 nan 0.000 0.554 129 D N 0.782 121.197 120.400 0.025 0.000 2.414 129 D HA 0.446 5.086 4.640 -0.000 0.000 0.242 129 D C 0.974 177.297 176.300 0.038 0.000 1.129 129 D CA 0.879 54.889 54.000 0.016 0.000 0.885 129 D CB 1.473 42.284 40.800 0.018 0.000 1.198 129 D HN 1.315 nan 8.370 nan 0.000 0.437 130 V N -1.091 118.834 119.914 0.018 0.000 3.074 130 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 130 V C -0.476 175.639 176.094 0.036 0.000 1.117 130 V CA -1.058 61.269 62.300 0.044 0.000 1.014 130 V CB 2.171 34.001 31.823 0.011 0.000 1.057 130 V HN 0.439 nan 8.190 nan 0.000 0.438 131 E N 1.478 121.711 120.200 0.056 0.000 2.187 131 E HA 0.734 5.084 4.350 -0.000 0.000 0.268 131 E C -1.649 174.985 176.600 0.057 0.000 0.896 131 E CA -0.659 55.766 56.400 0.042 0.000 0.766 131 E CB 1.877 31.600 29.700 0.039 0.000 1.142 131 E HN 0.814 nan 8.360 nan 0.000 0.408 132 L N 3.029 124.280 121.223 0.046 0.000 2.365 132 L HA 0.819 5.159 4.340 -0.000 0.000 0.273 132 L C -0.718 176.183 176.870 0.050 0.000 1.000 132 L CA -0.909 53.970 54.840 0.065 0.000 0.819 132 L CB 2.031 44.130 42.059 0.067 0.000 1.284 132 L HN 0.624 nan 8.230 nan 0.000 0.418 133 A N 3.299 126.155 122.820 0.059 0.000 2.355 133 A HA 0.878 5.198 4.320 -0.000 0.000 0.317 133 A C -1.516 176.101 177.584 0.055 0.000 1.094 133 A CA -0.436 51.629 52.037 0.047 0.000 0.764 133 A CB 1.843 20.867 19.000 0.040 0.000 1.230 133 A HN 0.537 nan 8.150 nan 0.000 0.448 134 L N 1.401 122.652 121.223 0.047 0.000 2.388 134 L HA 0.889 5.229 4.340 -0.000 0.000 0.264 134 L C -0.344 176.551 176.870 0.041 0.000 0.998 134 L CA 0.110 54.980 54.840 0.050 0.000 0.817 134 L CB 2.254 44.341 42.059 0.048 0.000 1.338 134 L HN 0.794 nan 8.230 nan 0.000 0.414 135 S N 3.579 119.303 115.700 0.040 0.000 2.541 135 S HA 0.831 5.301 4.470 -0.000 0.000 0.271 135 S C -1.429 173.193 174.600 0.036 0.000 1.133 135 S CA -0.526 57.695 58.200 0.035 0.000 0.876 135 S CB 1.038 64.255 63.200 0.030 0.000 1.105 135 S HN 0.556 nan 8.310 nan 0.000 0.470 136 I N 2.217 122.809 120.570 0.038 0.000 2.647 136 I HA 0.596 4.766 4.170 -0.000 0.000 0.295 136 I C -0.457 175.684 176.117 0.040 0.000 1.078 136 I CA -0.517 60.809 61.300 0.045 0.000 1.048 136 I CB 2.322 40.352 38.000 0.051 0.000 1.239 136 I HN 0.550 nan 8.210 nan 0.000 0.421 137 S N 3.360 119.089 115.700 0.048 0.000 2.564 137 S HA 0.758 5.228 4.470 -0.000 0.000 0.274 137 S C -1.540 173.105 174.600 0.076 0.000 1.124 137 S CA -0.516 57.689 58.200 0.008 0.000 0.869 137 S CB 1.223 64.423 63.200 0.000 0.000 1.105 137 S HN 0.788 nan 8.310 nan 0.000 0.472 138 H N 0.265 119.356 119.070 0.035 0.000 2.996 138 H HA 0.871 5.427 4.556 -0.000 0.000 0.368 138 H C -1.621 173.738 175.328 0.052 0.000 1.185 138 H CA -0.691 55.383 56.048 0.044 0.000 1.160 138 H CB 1.665 31.439 29.762 0.021 0.000 1.820 138 H HN 0.432 nan 8.280 nan 0.000 0.547 139 D N 0.543 121.049 120.400 0.177 0.000 2.654 139 D HA 0.433 5.073 4.640 -0.000 0.000 0.231 139 D C 0.971 177.371 176.300 0.166 0.000 1.239 139 D CA 0.911 54.990 54.000 0.133 0.000 0.790 139 D CB 2.078 42.916 40.800 0.064 0.000 1.480 139 D HN 1.094 nan 8.370 nan 0.000 0.442 140 G N 2.275 111.153 108.800 0.131 0.000 2.651 140 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.315 140 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.315 140 G C 0.423 175.381 174.900 0.096 0.000 1.258 140 G CA 0.775 45.948 45.100 0.122 0.000 1.002 140 G HN 0.602 nan 8.290 nan 0.000 0.551 141 D N 0.498 120.960 120.400 0.103 0.000 2.342 141 D HA 0.347 4.987 4.640 -0.000 0.000 0.221 141 D C -0.131 175.945 176.300 -0.373 0.000 1.101 141 D CA 0.542 54.456 54.000 -0.144 0.000 0.837 141 D CB 0.157 40.837 40.800 -0.199 0.000 0.938 141 D HN 0.325 nan 8.370 nan 0.000 0.508 142 Y N 0.073 120.425 120.300 0.087 0.000 2.477 142 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 142 Y C -0.001 175.951 175.900 0.086 0.000 0.981 142 Y CA -1.384 56.772 58.100 0.094 0.000 1.033 142 Y CB 1.786 40.311 38.460 0.108 0.000 1.245 142 Y HN -0.220 nan 8.280 nan 0.000 0.455 143 A N 1.306 124.242 122.820 0.195 0.000 2.340 143 A HA 0.815 5.135 4.320 -0.000 0.000 0.331 143 A C -0.557 177.109 177.584 0.136 0.000 1.140 143 A CA -0.620 51.508 52.037 0.152 0.000 0.801 143 A CB 1.575 20.588 19.000 0.022 0.000 1.234 143 A HN 0.629 nan 8.150 nan 0.000 0.469 144 T N -0.265 114.353 114.554 0.107 0.000 2.906 144 T HA 0.751 5.101 4.350 -0.000 0.000 0.295 144 T C -0.750 173.978 174.700 0.046 0.000 1.061 144 T CA 0.294 62.436 62.100 0.069 0.000 1.000 144 T CB 1.416 70.319 68.868 0.059 0.000 1.103 144 T HN 1.867 nan 8.240 nan 0.000 0.486 145 A N 3.162 125.999 122.820 0.028 0.000 2.556 145 A HA 0.844 5.164 4.320 -0.000 0.000 0.294 145 A C -1.899 175.700 177.584 0.025 0.000 1.091 145 A CA -0.683 51.370 52.037 0.026 0.000 0.704 145 A CB 1.765 20.777 19.000 0.019 0.000 1.300 145 A HN 0.742 nan 8.150 nan 0.000 0.406 146 L N 0.928 122.170 121.223 0.032 0.000 2.408 146 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 146 L C -1.285 175.614 176.870 0.049 0.000 0.986 146 L CA -0.339 54.521 54.840 0.034 0.000 0.820 146 L CB 1.297 43.373 42.059 0.029 0.000 1.303 146 L HN 1.029 nan 8.230 nan 0.000 0.411 147 C N 5.802 125.137 119.300 0.058 0.000 2.441 147 C HA 0.697 5.157 4.460 -0.000 0.000 0.318 147 C C -0.694 174.339 174.990 0.071 0.000 1.222 147 C CA -0.708 58.359 59.018 0.082 0.000 1.474 147 C CB 1.160 28.976 27.740 0.127 0.000 2.125 147 C HN 0.765 nan 8.230 nan 0.000 0.479 148 L N 6.460 127.727 121.223 0.073 0.000 2.313 148 L HA 0.760 5.100 4.340 -0.000 0.000 0.283 148 L C -0.907 176.017 176.870 0.090 0.000 1.013 148 L CA -0.227 54.655 54.840 0.070 0.000 0.816 148 L CB 1.395 43.487 42.059 0.054 0.000 1.236 148 L HN 0.813 nan 8.230 nan 0.000 0.419 149 L N 5.589 126.875 121.223 0.104 0.000 2.356 149 L HA 0.644 4.984 4.340 -0.000 0.000 0.277 149 L C -1.011 175.976 176.870 0.194 0.000 0.996 149 L CA -0.538 54.380 54.840 0.129 0.000 0.822 149 L CB 1.124 43.240 42.059 0.095 0.000 1.256 149 L HN 0.762 nan 8.230 nan 0.000 0.413 150 R N 4.358 124.969 120.500 0.185 0.000 2.562 150 R HA 0.605 4.945 4.340 -0.000 0.000 0.298 150 R C -1.846 174.607 176.300 0.256 0.000 0.961 150 R CA -0.424 55.783 56.100 0.179 0.000 0.881 150 R CB 1.720 32.066 30.300 0.077 0.000 1.159 150 R HN 0.739 nan 8.270 nan 0.000 0.450 151 Y N -0.427 119.878 120.300 0.009 0.000 2.725 151 Y HA 0.395 4.945 4.550 -0.000 0.000 0.333 151 Y C -1.622 174.284 175.900 0.009 0.000 1.242 151 Y CA -1.356 56.749 58.100 0.008 0.000 1.059 151 Y CB 1.243 39.709 38.460 0.011 0.000 1.306 151 Y HN 0.265 nan 8.280 nan 0.000 0.454 152 Q N 2.215 122.039 119.800 0.040 0.000 2.282 152 Q HA 0.493 4.833 4.340 -0.000 0.000 0.260 152 Q C -1.007 174.992 176.000 -0.001 0.000 0.964 152 Q CA -0.741 55.032 55.803 -0.050 0.000 0.880 152 Q CB 2.742 31.485 28.738 0.008 0.000 1.286 152 Q HN 0.823 nan 8.270 nan 0.000 0.445 153 R N 0.000 120.456 120.500 -0.074 0.000 2.786 153 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 153 R CA 0.000 56.108 56.100 0.013 0.000 0.921 153 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535