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 1mzg_1_A DATA FIRST_RESID 3 DATA SEQUENCE LLPDKEKLLR NFLRCANWEE KYLYIIELGQ RLPELRDEDR SPQNSIQGCQ DATA SEQUENCE SQVWIVXRQN AQGIIELQGD SDAAIVKGLI AVVFILYDQX TPQDIVNFDV DATA SEQUENCE RPWFEKXALT QHLTPSRSQG LEAXIRAIRA KAAALSLEHH HHHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.888 176.870 0.030 0.000 1.165 3 L CA 0.000 54.856 54.840 0.026 0.000 0.813 3 L CB 0.000 42.072 42.059 0.022 0.000 0.961 4 L N 2.551 123.793 121.223 0.031 0.000 2.322 4 L HA 0.501 4.841 4.340 0.000 0.000 0.279 4 L C -2.051 174.838 176.870 0.032 0.000 1.036 4 L CA -1.582 53.275 54.840 0.029 0.000 0.807 4 L CB 1.279 43.358 42.059 0.033 0.000 1.226 4 L HN 0.410 nan 8.230 nan 0.000 0.433 5 P HA 0.095 nan 4.420 nan 0.000 0.272 5 P C -1.270 176.049 177.300 0.031 0.000 1.240 5 P CA -0.520 62.613 63.100 0.055 0.000 0.791 5 P CB 0.568 32.329 31.700 0.102 0.000 0.978 6 D N -0.423 119.993 120.400 0.026 0.000 2.384 6 D HA 0.030 4.670 4.640 0.000 0.000 0.244 6 D C 1.369 177.670 176.300 0.001 0.000 1.251 6 D CA -0.584 53.415 54.000 -0.003 0.000 0.961 6 D CB 0.548 41.346 40.800 -0.002 0.000 1.116 6 D HN 0.381 nan 8.370 nan 0.000 0.484 7 K N -0.433 119.927 120.400 -0.067 0.000 2.097 7 K HA -0.265 4.055 4.320 0.000 0.000 0.206 7 K C 1.800 178.514 176.600 0.190 0.000 1.049 7 K CA 1.427 57.656 56.287 -0.097 0.000 0.933 7 K CB -0.270 31.907 32.500 -0.538 0.000 0.717 7 K HN 0.639 nan 8.250 nan 0.000 0.442 8 E N 1.841 122.169 120.200 0.212 0.000 2.051 8 E HA -0.202 4.148 4.350 0.000 0.000 0.192 8 E C 1.731 178.441 176.600 0.182 0.000 0.991 8 E CA 1.312 57.871 56.400 0.266 0.000 0.799 8 E CB 0.091 29.896 29.700 0.176 0.000 0.748 8 E HN 0.377 nan 8.360 nan 0.000 0.449 9 K N 0.671 121.149 120.400 0.131 0.000 2.155 9 K HA -0.053 4.267 4.320 0.000 0.000 0.203 9 K C 2.337 179.032 176.600 0.158 0.000 1.052 9 K CA 0.715 57.071 56.287 0.116 0.000 0.948 9 K CB -0.171 32.383 32.500 0.090 0.000 0.728 9 K HN 0.247 nan 8.250 nan 0.000 0.448 10 L N 1.185 122.511 121.223 0.173 0.000 2.012 10 L HA -0.199 4.141 4.340 0.000 0.000 0.210 10 L C 2.240 179.269 176.870 0.265 0.000 1.073 10 L CA 1.347 56.321 54.840 0.224 0.000 0.748 10 L CB -0.246 41.881 42.059 0.112 0.000 0.891 10 L HN 0.189 nan 8.230 nan 0.000 0.431 11 L N 0.428 121.792 121.223 0.234 0.000 2.056 11 L HA -0.212 4.128 4.340 0.000 0.000 0.207 11 L C 2.843 179.829 176.870 0.193 0.000 1.078 11 L CA 1.788 56.761 54.840 0.221 0.000 0.749 11 L CB -0.797 41.387 42.059 0.209 0.000 0.901 11 L HN 0.261 nan 8.230 nan 0.000 0.433 12 R N -0.797 119.788 120.500 0.142 0.000 2.075 12 R HA -0.150 4.190 4.340 0.000 0.000 0.232 12 R C 1.868 178.202 176.300 0.057 0.000 1.126 12 R CA 1.611 57.760 56.100 0.083 0.000 0.963 12 R CB -0.218 30.117 30.300 0.058 0.000 0.858 12 R HN 0.435 nan 8.270 nan 0.000 0.435 13 N N 0.279 119.021 118.700 0.070 0.000 2.188 13 N HA -0.158 4.582 4.740 0.000 0.000 0.184 13 N C 1.482 176.933 175.510 -0.098 0.000 1.018 13 N CA 1.026 54.036 53.050 -0.066 0.000 0.858 13 N CB -0.502 37.900 38.487 -0.140 0.000 0.989 13 N HN 0.164 nan 8.380 nan 0.000 0.426 14 F N 1.483 121.419 119.950 -0.023 0.000 2.075 14 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 14 F C 1.768 177.510 175.800 -0.097 0.000 1.113 14 F CA 1.024 59.020 58.000 -0.007 0.000 1.218 14 F CB -0.244 38.807 39.000 0.085 0.000 0.984 14 F HN -0.106 nan 8.300 nan 0.000 0.472 15 L N 1.055 122.334 121.223 0.092 0.000 2.362 15 L HA -0.120 4.220 4.340 0.000 0.000 0.219 15 L C 2.486 179.292 176.870 -0.106 0.000 1.134 15 L CA 1.518 56.349 54.840 -0.015 0.000 0.807 15 L CB -1.166 40.938 42.059 0.074 0.000 0.927 15 L HN 0.248 nan 8.230 nan 0.000 0.447 16 R N -1.294 119.135 120.500 -0.118 0.000 2.193 16 R HA -0.019 4.321 4.340 0.000 0.000 0.213 16 R C 0.663 176.850 176.300 -0.188 0.000 1.055 16 R CA 0.232 56.254 56.100 -0.130 0.000 0.995 16 R CB -0.999 29.229 30.300 -0.120 0.000 0.893 16 R HN 0.249 nan 8.270 nan 0.000 0.459 17 C N 2.033 121.161 119.300 -0.286 0.000 2.611 17 C HA 0.165 4.625 4.460 0.000 0.000 0.416 17 C C 1.961 176.802 174.990 -0.249 0.000 1.366 17 C CA 0.056 58.886 59.018 -0.313 0.000 1.761 17 C CB 0.620 28.079 27.740 -0.468 0.000 2.619 17 C HN 0.641 nan 8.230 nan 0.000 0.606 18 A N 3.240 125.953 122.820 -0.177 0.000 2.168 18 A HA 0.058 4.378 4.320 0.000 0.000 0.215 18 A C 0.672 178.195 177.584 -0.102 0.000 1.152 18 A CA 1.294 53.260 52.037 -0.118 0.000 0.716 18 A CB -0.425 18.526 19.000 -0.081 0.000 0.794 18 A HN 1.054 nan 8.150 nan 0.000 0.465 19 N N -5.765 112.849 118.700 -0.143 0.000 3.046 19 N HA 0.228 4.968 4.740 0.000 0.000 0.243 19 N C -0.418 175.004 175.510 -0.146 0.000 1.452 19 N CA -0.754 52.251 53.050 -0.076 0.000 0.882 19 N CB -0.179 38.300 38.487 -0.013 0.000 1.425 19 N HN -0.027 nan 8.380 nan 0.000 0.517 20 W N -0.016 121.216 121.300 -0.114 0.000 2.595 20 W HA 0.135 4.795 4.660 0.000 0.000 0.257 20 W C 1.941 178.447 176.519 -0.023 0.000 1.267 20 W CA 0.942 58.219 57.345 -0.114 0.000 1.300 20 W CB 0.189 29.576 29.460 -0.121 0.000 1.120 20 W HN 0.812 nan 8.180 nan 0.000 0.618 21 E N 0.356 120.631 120.200 0.125 0.000 2.107 21 E HA -0.244 4.106 4.350 0.000 0.000 0.191 21 E C 1.937 178.584 176.600 0.079 0.000 0.982 21 E CA 1.340 57.819 56.400 0.130 0.000 0.809 21 E CB -0.161 29.592 29.700 0.088 0.000 0.756 21 E HN 0.324 nan 8.360 nan 0.000 0.459 22 E N 0.537 120.716 120.200 -0.035 0.000 2.051 22 E HA -0.216 4.134 4.350 0.000 0.000 0.192 22 E C 1.969 178.486 176.600 -0.139 0.000 0.991 22 E CA 1.160 57.510 56.400 -0.082 0.000 0.799 22 E CB 0.137 29.750 29.700 -0.145 0.000 0.748 22 E HN 0.141 nan 8.360 nan 0.000 0.449 23 K N -0.366 119.809 120.400 -0.376 0.000 2.032 23 K HA -0.214 4.106 4.320 0.000 0.000 0.209 23 K C 2.162 178.681 176.600 -0.134 0.000 1.048 23 K CA 1.629 57.545 56.287 -0.618 0.000 0.927 23 K CB -0.382 31.141 32.500 -1.627 0.000 0.712 23 K HN 0.190 nan 8.250 nan 0.000 0.441 24 Y N 1.634 121.855 120.300 -0.131 0.000 2.145 24 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 24 Y C 1.810 177.767 175.900 0.095 0.000 1.145 24 Y CA 1.429 59.595 58.100 0.109 0.000 1.148 24 Y CB -0.169 38.426 38.460 0.225 0.000 0.981 24 Y HN -0.043 nan 8.280 nan 0.000 0.507 25 L N -1.525 119.796 121.223 0.163 0.000 2.201 25 L HA -0.226 4.114 4.340 0.000 0.000 0.212 25 L C 2.166 179.086 176.870 0.084 0.000 1.105 25 L CA 1.219 56.108 54.840 0.081 0.000 0.775 25 L CB -0.798 41.324 42.059 0.104 0.000 0.913 25 L HN 0.276 nan 8.230 nan 0.000 0.440 26 Y N 1.014 121.294 120.300 -0.034 0.000 2.200 26 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 26 Y C 2.339 178.241 175.900 0.003 0.000 1.137 26 Y CA 1.089 59.179 58.100 -0.017 0.000 1.163 26 Y CB -0.242 38.206 38.460 -0.020 0.000 0.988 26 Y HN 0.002 nan 8.280 nan 0.000 0.518 27 I N -0.411 120.118 120.570 -0.069 0.000 2.179 27 I HA -0.345 3.825 4.170 0.000 0.000 0.242 27 I C 2.359 178.355 176.117 -0.202 0.000 1.088 27 I CA 1.670 62.866 61.300 -0.174 0.000 1.357 27 I CB -0.416 37.550 38.000 -0.057 0.000 1.051 27 I HN 0.181 nan 8.210 nan 0.000 0.409 28 I N 0.461 120.917 120.570 -0.189 0.000 2.226 28 I HA -0.309 3.861 4.170 0.000 0.000 0.245 28 I C 2.630 178.682 176.117 -0.109 0.000 1.100 28 I CA 1.402 62.603 61.300 -0.165 0.000 1.374 28 I CB -0.363 37.535 38.000 -0.169 0.000 1.057 28 I HN 0.311 nan 8.210 nan 0.000 0.413 29 E N 1.364 121.517 120.200 -0.080 0.000 2.058 29 E HA -0.241 4.109 4.350 0.000 0.000 0.194 29 E C 2.369 178.916 176.600 -0.089 0.000 0.997 29 E CA 1.347 57.721 56.400 -0.042 0.000 0.801 29 E CB -0.071 29.655 29.700 0.043 0.000 0.746 29 E HN 0.454 nan 8.360 nan 0.000 0.450 30 L N 0.181 121.287 121.223 -0.195 0.000 2.042 30 L HA -0.145 4.195 4.340 0.000 0.000 0.210 30 L C 2.668 179.460 176.870 -0.130 0.000 1.076 30 L CA 1.251 55.973 54.840 -0.197 0.000 0.749 30 L CB -0.721 41.144 42.059 -0.324 0.000 0.893 30 L HN 0.312 nan 8.230 nan 0.000 0.432 31 G N -0.955 107.763 108.800 -0.136 0.000 2.440 31 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 31 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 31 G C 1.481 176.341 174.900 -0.068 0.000 1.154 31 G CA 0.259 45.292 45.100 -0.113 0.000 0.767 31 G HN 0.282 nan 8.290 nan 0.000 0.552 32 Q N -0.002 119.766 119.800 -0.054 0.000 2.364 32 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 32 Q C 2.476 178.468 176.000 -0.015 0.000 0.970 32 Q CA 0.557 56.345 55.803 -0.026 0.000 0.888 32 Q CB -0.106 28.622 28.738 -0.017 0.000 0.951 32 Q HN 0.461 nan 8.270 nan 0.000 0.469 33 R N -0.619 119.869 120.500 -0.020 0.000 2.275 33 R HA 0.041 4.381 4.340 0.000 0.000 0.199 33 R C 0.078 176.384 176.300 0.011 0.000 0.989 33 R CA -0.228 55.870 56.100 -0.003 0.000 1.016 33 R CB 0.170 30.468 30.300 -0.004 0.000 0.918 33 R HN 0.041 nan 8.270 nan 0.000 0.473 34 L N 2.005 123.233 121.223 0.008 0.000 2.525 34 L HA 0.075 4.415 4.340 0.000 0.000 0.278 34 L C -1.874 175.023 176.870 0.045 0.000 1.218 34 L CA -1.711 53.154 54.840 0.042 0.000 0.878 34 L CB -0.051 42.026 42.059 0.031 0.000 1.127 34 L HN -0.105 nan 8.230 nan 0.000 0.492 35 P HA 0.052 nan 4.420 nan 0.000 0.269 35 P C -0.346 176.976 177.300 0.037 0.000 1.215 35 P CA -0.389 62.736 63.100 0.042 0.000 0.780 35 P CB 0.416 32.143 31.700 0.045 0.000 0.898 36 E N 1.330 121.540 120.200 0.016 0.000 2.413 36 E HA 0.037 4.387 4.350 0.000 0.000 0.263 36 E C -0.056 176.543 176.600 -0.002 0.000 1.015 36 E CA 0.150 56.551 56.400 0.001 0.000 0.916 36 E CB 0.347 30.040 29.700 -0.012 0.000 0.947 36 E HN 0.400 nan 8.360 nan 0.000 0.440 37 L N 3.481 124.693 121.223 -0.019 0.000 2.305 37 L HA 0.187 4.527 4.340 0.000 0.000 0.281 37 L C 0.473 177.300 176.870 -0.073 0.000 1.085 37 L CA -0.592 54.228 54.840 -0.034 0.000 0.813 37 L CB 0.614 42.639 42.059 -0.055 0.000 1.157 37 L HN 0.334 nan 8.230 nan 0.000 0.436 38 R N 2.322 122.787 120.500 -0.059 0.000 2.538 38 R HA -0.083 4.257 4.340 0.000 0.000 0.282 38 R C 0.711 176.946 176.300 -0.107 0.000 1.009 38 R CA 0.120 56.180 56.100 -0.066 0.000 1.063 38 R CB 0.265 30.537 30.300 -0.046 0.000 0.945 38 R HN 0.549 nan 8.270 nan 0.000 0.414 39 D N 1.609 121.945 120.400 -0.107 0.000 2.190 39 D HA -0.231 4.409 4.640 0.000 0.000 0.200 39 D C 1.422 177.646 176.300 -0.126 0.000 0.992 39 D CA 1.540 55.459 54.000 -0.136 0.000 0.854 39 D CB 0.159 40.900 40.800 -0.098 0.000 0.936 39 D HN 0.716 nan 8.370 nan 0.000 0.462 40 E N 0.258 120.407 120.200 -0.085 0.000 2.150 40 E HA -0.181 4.169 4.350 0.000 0.000 0.193 40 E C 0.883 177.447 176.600 -0.061 0.000 0.985 40 E CA 1.047 57.411 56.400 -0.061 0.000 0.814 40 E CB 0.134 29.810 29.700 -0.040 0.000 0.752 40 E HN 0.225 nan 8.360 nan 0.000 0.466 41 D N 0.235 120.590 120.400 -0.074 0.000 2.323 41 D HA -0.053 4.587 4.640 0.000 0.000 0.209 41 D C 0.775 177.010 176.300 -0.108 0.000 0.973 41 D CA 0.297 54.267 54.000 -0.051 0.000 0.874 41 D CB -0.032 40.753 40.800 -0.025 0.000 0.930 41 D HN 0.028 nan 8.370 nan 0.000 0.521 42 R N 1.524 121.856 120.500 -0.279 0.000 4.164 42 R HA 0.097 4.437 4.340 0.000 0.000 0.195 42 R C -0.540 175.540 176.300 -0.368 0.000 1.712 42 R CA -0.101 55.582 56.100 -0.695 0.000 1.457 42 R CB -0.334 29.439 30.300 -0.877 0.000 1.387 42 R HN -0.058 nan 8.270 nan 0.000 0.785 43 S N 0.009 115.698 115.700 -0.019 0.000 2.632 43 S HA 0.461 4.931 4.470 0.000 0.000 0.289 43 S C -2.194 172.582 174.600 0.293 0.000 1.115 43 S CA -1.569 56.714 58.200 0.138 0.000 0.889 43 S CB 2.112 65.348 63.200 0.060 0.000 1.116 43 S HN 0.015 nan 8.310 nan 0.000 0.486 44 P HA -0.194 nan 4.420 nan 0.000 0.217 44 P C 1.551 178.924 177.300 0.122 0.000 1.151 44 P CA 1.415 64.610 63.100 0.159 0.000 0.849 44 P CB 0.071 31.830 31.700 0.099 0.000 0.787 45 Q N -0.276 119.589 119.800 0.108 0.000 2.181 45 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 45 Q C 1.222 177.280 176.000 0.098 0.000 0.980 45 Q CA 1.641 57.493 55.803 0.080 0.000 0.862 45 Q CB -0.847 27.928 28.738 0.063 0.000 0.905 45 Q HN 0.236 nan 8.270 nan 0.000 0.429 46 N N -0.591 118.208 118.700 0.165 0.000 2.230 46 N HA 0.096 4.836 4.740 0.000 0.000 0.202 46 N C -0.619 175.001 175.510 0.184 0.000 1.119 46 N CA 0.108 53.274 53.050 0.193 0.000 0.851 46 N CB 0.555 39.189 38.487 0.244 0.000 0.990 46 N HN -0.015 nan 8.380 nan 0.000 0.497 47 S N 1.289 117.048 115.700 0.098 0.000 2.564 47 S HA 0.255 4.725 4.470 0.000 0.000 0.278 47 S C 0.313 174.845 174.600 -0.113 0.000 1.333 47 S CA -0.107 58.009 58.200 -0.140 0.000 1.048 47 S CB 0.951 64.057 63.200 -0.157 0.000 0.900 47 S HN 0.054 nan 8.310 nan 0.000 0.505 48 I N 2.822 123.283 120.570 -0.183 0.000 2.404 48 I HA 0.403 4.573 4.170 0.000 0.000 0.293 48 I C -0.026 176.008 176.117 -0.139 0.000 0.992 48 I CA -0.779 60.454 61.300 -0.112 0.000 1.149 48 I CB 1.499 39.450 38.000 -0.081 0.000 1.315 48 I HN 0.530 nan 8.210 nan 0.000 0.446 49 Q N 2.229 121.974 119.800 -0.092 0.000 2.248 49 Q HA 0.711 5.051 4.340 0.000 0.000 0.263 49 Q C 0.732 176.690 176.000 -0.070 0.000 1.007 49 Q CA -0.142 55.608 55.803 -0.088 0.000 0.877 49 Q CB 1.610 30.309 28.738 -0.065 0.000 1.315 49 Q HN 0.917 nan 8.270 nan 0.000 0.454 50 G N -0.216 108.544 108.800 -0.068 0.000 2.141 50 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 50 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 50 G C 0.254 175.120 174.900 -0.056 0.000 0.984 50 G CA 0.057 45.124 45.100 -0.054 0.000 0.660 50 G HN 0.633 nan 8.290 nan 0.000 0.525 51 C N 0.420 119.678 119.300 -0.071 0.000 2.881 51 C HA 0.550 5.010 4.460 0.000 0.000 0.290 51 C C 1.497 176.452 174.990 -0.059 0.000 1.362 51 C CA 0.530 59.508 59.018 -0.067 0.000 1.757 51 C CB -0.601 27.089 27.740 -0.083 0.000 2.265 51 C HN 0.816 nan 8.230 nan 0.000 0.600 52 Q N 1.517 121.284 119.800 -0.054 0.000 2.436 52 Q HA -0.254 4.086 4.340 0.000 0.000 0.264 52 Q C 0.150 176.123 176.000 -0.046 0.000 1.093 52 Q CA 1.139 56.917 55.803 -0.042 0.000 0.994 52 Q CB -0.970 27.753 28.738 -0.024 0.000 1.434 52 Q HN 0.900 nan 8.270 nan 0.000 0.520 53 S N -2.445 113.209 115.700 -0.075 0.000 2.643 53 S HA 0.345 4.815 4.470 0.000 0.000 0.266 53 S C -1.177 173.321 174.600 -0.170 0.000 1.130 53 S CA -1.167 56.981 58.200 -0.087 0.000 0.817 53 S CB 1.177 64.342 63.200 -0.059 0.000 1.107 53 S HN 0.268 nan 8.310 nan 0.000 0.471 54 Q N 0.469 120.139 119.800 -0.217 0.000 2.288 54 Q HA 0.621 4.961 4.340 0.000 0.000 0.258 54 Q C -1.075 174.556 176.000 -0.615 0.000 0.957 54 Q CA -0.419 55.082 55.803 -0.503 0.000 0.919 54 Q CB 1.388 29.829 28.738 -0.495 0.000 1.185 54 Q HN 0.495 nan 8.270 nan 0.000 0.408 55 V N 3.357 122.819 119.914 -0.753 0.000 2.709 55 V HA 0.449 4.569 4.120 0.000 0.000 0.308 55 V C -0.999 174.769 176.094 -0.543 0.000 1.062 55 V CA -0.873 61.152 62.300 -0.458 0.000 0.901 55 V CB 1.887 33.581 31.823 -0.215 0.000 1.003 55 V HN 0.738 nan 8.190 nan 0.000 0.425 56 W N 5.207 126.521 121.300 0.023 0.000 2.739 56 W HA 0.728 5.388 4.660 -0.000 0.000 0.331 56 W C -0.917 175.648 176.519 0.077 0.000 1.049 56 W CA -0.616 56.754 57.345 0.041 0.000 1.234 56 W CB 2.096 31.578 29.460 0.036 0.000 1.404 56 W HN 0.343 nan 8.180 nan 0.000 0.477 57 I N 3.334 124.072 120.570 0.280 0.000 2.569 57 I HA 0.380 4.550 4.170 0.000 0.000 0.290 57 I C -0.392 175.839 176.117 0.190 0.000 1.088 57 I CA -0.820 60.641 61.300 0.269 0.000 1.047 57 I CB 2.417 40.568 38.000 0.251 0.000 1.237 57 I HN 0.065 nan 8.210 nan 0.000 0.421 61 Q N 1.865 121.639 119.800 -0.044 0.000 2.243 61 Q HA 0.182 4.522 4.340 0.000 0.000 0.252 61 Q C 0.107 176.085 176.000 -0.036 0.000 0.909 61 Q CA -0.721 55.057 55.803 -0.042 0.000 0.922 61 Q CB 1.358 30.075 28.738 -0.035 0.000 1.215 61 Q HN 0.489 nan 8.270 nan 0.000 0.427 62 N N 1.132 119.809 118.700 -0.037 0.000 2.332 62 N HA 0.055 4.795 4.740 0.000 0.000 0.285 62 N C 0.645 176.139 175.510 -0.026 0.000 1.292 62 N CA 0.252 53.283 53.050 -0.032 0.000 0.947 62 N CB -0.159 38.308 38.487 -0.033 0.000 1.084 62 N HN 0.543 nan 8.380 nan 0.000 0.529 63 A N -2.072 120.734 122.820 -0.023 0.000 2.125 63 A HA -0.121 4.199 4.320 0.000 0.000 0.219 63 A C 1.236 178.808 177.584 -0.020 0.000 1.156 63 A CA 1.209 53.235 52.037 -0.020 0.000 0.671 63 A CB -0.445 18.545 19.000 -0.018 0.000 0.794 63 A HN 0.633 nan 8.150 nan 0.000 0.459 64 Q N -1.887 117.899 119.800 -0.022 0.000 2.699 64 Q HA 0.512 4.852 4.340 0.000 0.000 0.240 64 Q C 0.522 176.507 176.000 -0.025 0.000 1.033 64 Q CA 0.180 55.970 55.803 -0.022 0.000 0.938 64 Q CB 1.387 30.112 28.738 -0.023 0.000 1.312 64 Q HN 0.137 nan 8.270 nan 0.000 0.507 65 G N 0.860 109.646 108.800 -0.025 0.000 3.496 65 G HA2 0.216 4.176 3.960 0.000 0.000 0.273 65 G HA3 0.216 4.176 3.960 0.000 0.000 0.273 65 G C 0.040 174.920 174.900 -0.034 0.000 1.279 65 G CA -0.060 45.023 45.100 -0.027 0.000 1.041 65 G HN 0.404 nan 8.290 nan 0.000 0.539 66 I N 1.249 121.796 120.570 -0.038 0.000 2.359 66 I HA 0.332 4.502 4.170 0.000 0.000 0.294 66 I C -0.298 175.785 176.117 -0.057 0.000 0.987 66 I CA -1.257 60.015 61.300 -0.047 0.000 1.225 66 I CB 1.273 39.246 38.000 -0.044 0.000 1.366 66 I HN -0.183 nan 8.210 nan 0.000 0.466 67 I N 7.006 127.534 120.570 -0.070 0.000 2.648 67 I HA 0.094 4.264 4.170 0.000 0.000 0.284 67 I C 0.446 176.499 176.117 -0.108 0.000 1.153 67 I CA 0.484 61.730 61.300 -0.091 0.000 1.426 67 I CB 0.400 38.335 38.000 -0.109 0.000 1.381 67 I HN 0.621 nan 8.210 nan 0.000 0.571 68 E N 7.437 127.565 120.200 -0.119 0.000 2.155 68 E HA 0.440 4.790 4.350 0.000 0.000 0.264 68 E C -1.593 174.883 176.600 -0.207 0.000 0.886 68 E CA -0.615 55.703 56.400 -0.137 0.000 0.752 68 E CB 1.287 30.933 29.700 -0.091 0.000 1.133 68 E HN 0.470 nan 8.360 nan 0.000 0.414 69 L N 3.718 124.729 121.223 -0.353 0.000 2.317 69 L HA 0.442 4.782 4.340 0.000 0.000 0.281 69 L C -0.022 176.525 176.870 -0.540 0.000 1.024 69 L CA -0.534 53.927 54.840 -0.632 0.000 0.810 69 L CB 1.698 42.979 42.059 -1.296 0.000 1.240 69 L HN 0.453 nan 8.230 nan 0.000 0.427 70 Q N 1.438 121.117 119.800 -0.203 0.000 2.397 70 Q HA 0.809 5.149 4.340 0.000 0.000 0.275 70 Q C -0.592 175.665 176.000 0.428 0.000 1.090 70 Q CA -0.784 55.117 55.803 0.164 0.000 0.809 70 Q CB 3.090 31.878 28.738 0.083 0.000 1.362 70 Q HN 0.789 nan 8.270 nan 0.000 0.431 71 G N 0.736 109.827 108.800 0.485 0.000 2.623 71 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 71 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 71 G C -2.062 172.958 174.900 0.200 0.000 1.437 71 G CA -0.232 45.082 45.100 0.357 0.000 0.798 71 G HN 0.528 nan 8.290 nan 0.000 0.488 72 D N -1.600 118.939 120.400 0.232 0.000 2.653 72 D HA 0.693 5.333 4.640 0.000 0.000 0.258 72 D C -1.064 175.424 176.300 0.314 0.000 1.252 72 D CA -0.080 54.053 54.000 0.222 0.000 0.777 72 D CB 2.191 43.109 40.800 0.197 0.000 1.339 72 D HN 0.601 nan 8.370 nan 0.000 0.422 73 S N -0.100 115.741 115.700 0.236 0.000 2.537 73 S HA 0.375 4.845 4.470 0.000 0.000 0.270 73 S C -0.752 173.958 174.600 0.184 0.000 1.142 73 S CA -0.455 57.851 58.200 0.176 0.000 0.870 73 S CB 1.218 64.437 63.200 0.031 0.000 1.112 73 S HN 0.449 nan 8.310 nan 0.000 0.466 74 D N 1.933 122.438 120.400 0.174 0.000 2.340 74 D HA 0.234 4.874 4.640 0.000 0.000 0.220 74 D C 0.407 176.748 176.300 0.069 0.000 1.039 74 D CA 0.048 54.135 54.000 0.145 0.000 0.866 74 D CB 0.019 40.918 40.800 0.166 0.000 0.913 74 D HN 0.533 nan 8.370 nan 0.000 0.523 75 A N 0.179 123.023 122.820 0.040 0.000 2.273 75 A HA 0.681 5.001 4.320 0.000 0.000 0.315 75 A C 1.319 178.905 177.584 0.004 0.000 1.256 75 A CA -0.167 51.882 52.037 0.020 0.000 0.851 75 A CB 1.404 20.407 19.000 0.006 0.000 1.172 75 A HN 0.096 nan 8.150 nan 0.000 0.508 76 A N 2.721 125.541 122.820 0.001 0.000 1.903 76 A HA -0.187 4.133 4.320 0.000 0.000 0.219 76 A C 1.872 179.412 177.584 -0.074 0.000 1.191 76 A CA 2.174 54.194 52.037 -0.028 0.000 0.638 76 A CB -0.545 18.442 19.000 -0.022 0.000 0.823 76 A HN 1.246 nan 8.150 nan 0.000 0.451 77 I N -0.387 120.132 120.570 -0.085 0.000 2.315 77 I HA -0.134 4.036 4.170 0.000 0.000 0.248 77 I C 2.198 178.264 176.117 -0.085 0.000 1.117 77 I CA 1.252 62.464 61.300 -0.147 0.000 1.404 77 I CB -0.190 37.734 38.000 -0.127 0.000 1.071 77 I HN 0.102 nan 8.210 nan 0.000 0.419 78 V N 0.683 120.568 119.914 -0.049 0.000 2.358 78 V HA -0.275 3.845 4.120 0.000 0.000 0.246 78 V C 2.543 178.589 176.094 -0.079 0.000 1.047 78 V CA 2.070 64.339 62.300 -0.052 0.000 1.035 78 V CB -0.890 30.909 31.823 -0.041 0.000 0.658 78 V HN 0.430 nan 8.190 nan 0.000 0.452 79 K N 0.324 120.681 120.400 -0.072 0.000 2.147 79 K HA -0.131 4.189 4.320 0.000 0.000 0.205 79 K C 2.129 178.644 176.600 -0.142 0.000 1.049 79 K CA 1.463 57.695 56.287 -0.093 0.000 0.936 79 K CB -0.495 31.975 32.500 -0.051 0.000 0.722 79 K HN 0.504 nan 8.250 nan 0.000 0.446 80 G N 0.926 109.646 108.800 -0.132 0.000 2.408 80 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 80 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 80 G C 1.288 176.099 174.900 -0.148 0.000 1.150 80 G CA 0.324 45.331 45.100 -0.153 0.000 0.776 80 G HN 0.137 nan 8.290 nan 0.000 0.542 81 L N 0.792 121.946 121.223 -0.116 0.000 2.093 81 L HA 0.119 4.459 4.340 0.000 0.000 0.208 81 L C 2.830 179.619 176.870 -0.135 0.000 1.085 81 L CA 0.827 55.617 54.840 -0.083 0.000 0.755 81 L CB -0.768 41.257 42.059 -0.058 0.000 0.904 81 L HN 0.229 nan 8.230 nan 0.000 0.435 82 I N -0.775 119.664 120.570 -0.219 0.000 2.163 82 I HA -0.335 3.835 4.170 0.000 0.000 0.243 82 I C 2.548 178.284 176.117 -0.636 0.000 1.085 82 I CA 1.291 62.335 61.300 -0.427 0.000 1.347 82 I CB -0.492 37.209 38.000 -0.499 0.000 1.044 82 I HN 0.222 nan 8.210 nan 0.000 0.408 83 A N 0.313 122.874 122.820 -0.432 0.000 1.933 83 A HA -0.146 4.174 4.320 0.000 0.000 0.218 83 A C 2.443 179.944 177.584 -0.137 0.000 1.175 83 A CA 1.598 53.459 52.037 -0.293 0.000 0.628 83 A CB -0.926 17.964 19.000 -0.184 0.000 0.814 83 A HN 0.247 nan 8.150 nan 0.000 0.444 84 V N -0.328 119.513 119.914 -0.122 0.000 2.287 84 V HA -0.243 3.877 4.120 0.000 0.000 0.248 84 V C 2.582 178.672 176.094 -0.007 0.000 1.053 84 V CA 2.104 64.366 62.300 -0.062 0.000 1.027 84 V CB -0.662 31.149 31.823 -0.020 0.000 0.646 84 V HN 0.390 nan 8.190 nan 0.000 0.447 85 V N -0.856 119.090 119.914 0.053 0.000 2.427 85 V HA -0.204 3.916 4.120 0.000 0.000 0.248 85 V C 2.255 178.512 176.094 0.272 0.000 1.051 85 V CA 1.753 64.139 62.300 0.144 0.000 1.048 85 V CB -0.759 31.209 31.823 0.243 0.000 0.666 85 V HN 0.407 nan 8.190 nan 0.000 0.456 86 F N -0.008 119.975 119.950 0.054 0.000 2.134 86 F HA -0.083 4.444 4.527 0.000 0.000 0.299 86 F C 2.203 178.002 175.800 -0.003 0.000 1.097 86 F CA 0.830 58.867 58.000 0.062 0.000 1.264 86 F CB -0.964 38.058 39.000 0.037 0.000 1.001 86 F HN 0.114 nan 8.300 nan 0.000 0.479 87 I N -0.598 120.055 120.570 0.138 0.000 2.127 87 I HA -0.317 3.853 4.170 0.000 0.000 0.241 87 I C 2.411 178.459 176.117 -0.115 0.000 1.075 87 I CA 0.864 62.163 61.300 -0.001 0.000 1.334 87 I CB -0.492 37.481 38.000 -0.044 0.000 1.040 87 I HN 0.027 nan 8.210 nan 0.000 0.405 88 L N -0.408 120.689 121.223 -0.210 0.000 2.127 88 L HA -0.220 4.120 4.340 0.000 0.000 0.211 88 L C 1.975 178.670 176.870 -0.293 0.000 1.089 88 L CA 2.033 56.640 54.840 -0.389 0.000 0.757 88 L CB -1.133 40.601 42.059 -0.542 0.000 0.899 88 L HN 0.334 nan 8.230 nan 0.000 0.434 89 Y N -0.689 119.606 120.300 -0.009 0.000 2.493 89 Y HA 0.138 4.688 4.550 -0.000 0.000 0.275 89 Y C 0.672 176.511 175.900 -0.101 0.000 1.183 89 Y CA -1.632 56.449 58.100 -0.032 0.000 1.258 89 Y CB -0.516 37.972 38.460 0.048 0.000 1.108 89 Y HN 0.131 nan 8.280 nan 0.000 0.521 90 D N 1.187 121.589 120.400 0.004 0.000 2.424 90 D HA 0.142 4.782 4.640 0.000 0.000 0.244 90 D C -0.072 176.185 176.300 -0.071 0.000 1.134 90 D CA 0.690 54.669 54.000 -0.036 0.000 0.881 90 D CB 0.470 41.245 40.800 -0.042 0.000 1.191 90 D HN 0.240 nan 8.370 nan 0.000 0.445 94 P HA -0.097 nan 4.420 nan 0.000 0.215 94 P C 1.678 178.956 177.300 -0.036 0.000 1.157 94 P CA 1.298 64.366 63.100 -0.053 0.000 0.868 94 P CB 0.090 31.765 31.700 -0.041 0.000 0.788 95 Q N -0.081 119.709 119.800 -0.016 0.000 2.170 95 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 95 Q C 1.585 177.598 176.000 0.020 0.000 0.976 95 Q CA 1.734 57.538 55.803 0.003 0.000 0.858 95 Q CB -1.117 27.626 28.738 0.008 0.000 0.907 95 Q HN 0.181 nan 8.270 nan 0.000 0.433 96 D N -0.473 119.933 120.400 0.011 0.000 2.144 96 D HA -0.110 4.530 4.640 0.000 0.000 0.200 96 D C 1.786 178.137 176.300 0.084 0.000 0.978 96 D CA 1.045 55.062 54.000 0.030 0.000 0.833 96 D CB -0.084 40.706 40.800 -0.018 0.000 0.961 96 D HN 0.376 nan 8.370 nan 0.000 0.470 97 I N 0.469 121.058 120.570 0.032 0.000 2.252 97 I HA -0.207 3.963 4.170 0.000 0.000 0.245 97 I C 2.360 178.522 176.117 0.076 0.000 1.102 97 I CA 0.525 61.837 61.300 0.020 0.000 1.385 97 I CB -0.104 37.742 38.000 -0.257 0.000 1.064 97 I HN -0.119 nan 8.210 nan 0.000 0.414 98 V N 2.117 122.051 119.914 0.033 0.000 2.343 98 V HA -0.245 3.875 4.120 0.000 0.000 0.247 98 V C 1.709 177.868 176.094 0.108 0.000 1.051 98 V CA 2.301 64.631 62.300 0.049 0.000 1.036 98 V CB -1.016 30.821 31.823 0.023 0.000 0.654 98 V HN 0.637 nan 8.190 nan 0.000 0.451 99 N N -0.902 117.878 118.700 0.134 0.000 2.336 99 N HA 0.009 4.749 4.740 0.000 0.000 0.189 99 N C 0.279 175.934 175.510 0.242 0.000 1.113 99 N CA -0.156 52.985 53.050 0.152 0.000 0.858 99 N CB -0.340 38.218 38.487 0.118 0.000 0.970 99 N HN 0.411 nan 8.380 nan 0.000 0.471 100 F N 2.426 122.444 119.950 0.114 0.000 2.471 100 F HA 0.231 4.758 4.527 0.000 0.000 0.365 100 F C -0.072 175.821 175.800 0.155 0.000 1.095 100 F CA -1.806 56.275 58.000 0.135 0.000 1.174 100 F CB 0.191 39.291 39.000 0.168 0.000 1.105 100 F HN -0.067 nan 8.300 nan 0.000 0.535 101 D N 5.633 125.910 120.400 -0.205 0.000 2.365 101 D HA 0.134 4.774 4.640 0.000 0.000 0.237 101 D C 0.955 176.907 176.300 -0.581 0.000 1.190 101 D CA -0.163 53.681 54.000 -0.260 0.000 0.867 101 D CB 0.928 41.698 40.800 -0.050 0.000 1.050 101 D HN 0.386 nan 8.370 nan 0.000 0.491 102 V N 2.678 122.278 119.914 -0.523 0.000 3.129 102 V HA 0.045 4.165 4.120 0.000 0.000 0.259 102 V C 2.231 178.311 176.094 -0.023 0.000 1.116 102 V CA 0.433 62.455 62.300 -0.463 0.000 1.127 102 V CB -0.447 31.178 31.823 -0.330 0.000 0.742 102 V HN 0.318 nan 8.190 nan 0.000 0.474 103 R N 2.933 123.483 120.500 0.083 0.000 2.133 103 R HA -0.100 4.240 4.340 0.000 0.000 0.245 103 R C 0.122 176.502 176.300 0.133 0.000 1.137 103 R CA 2.774 58.979 56.100 0.175 0.000 0.947 103 R CB -2.111 28.247 30.300 0.096 0.000 0.865 103 R HN 0.521 nan 8.270 nan 0.000 0.437 104 P HA -0.146 nan 4.420 nan 0.000 0.218 104 P C 0.795 178.020 177.300 -0.126 0.000 1.149 104 P CA 1.370 64.444 63.100 -0.044 0.000 0.817 104 P CB -0.338 31.298 31.700 -0.108 0.000 0.785 105 W N -0.615 120.555 121.300 -0.217 0.000 2.381 105 W HA -0.011 4.649 4.660 -0.000 0.000 0.301 105 W C 2.285 178.616 176.519 -0.314 0.000 1.205 105 W CA 0.616 57.775 57.345 -0.310 0.000 1.285 105 W CB -1.540 27.625 29.460 -0.492 0.000 1.133 105 W HN -0.182 nan 8.180 nan 0.000 0.521 106 F N 0.678 120.715 119.950 0.145 0.000 2.234 106 F HA -0.128 4.399 4.527 0.000 0.000 0.299 106 F C 2.114 177.959 175.800 0.074 0.000 1.087 106 F CA 1.340 59.383 58.000 0.072 0.000 1.340 106 F CB -1.115 37.913 39.000 0.046 0.000 1.031 106 F HN -0.001 nan 8.300 nan 0.000 0.500 107 E N 0.013 120.337 120.200 0.206 0.000 2.051 107 E HA -0.177 4.173 4.350 0.000 0.000 0.192 107 E C 1.291 177.969 176.600 0.129 0.000 0.991 107 E CA 0.752 57.238 56.400 0.144 0.000 0.799 107 E CB -0.135 29.614 29.700 0.081 0.000 0.748 107 E HN 0.092 nan 8.360 nan 0.000 0.449 111 L N 0.693 122.197 121.223 0.467 0.000 1.989 111 L HA -0.127 4.213 4.340 0.000 0.000 0.211 111 L C 3.085 180.076 176.870 0.202 0.000 1.071 111 L CA 3.157 58.252 54.840 0.424 0.000 0.749 111 L CB -1.154 41.096 42.059 0.319 0.000 0.890 111 L HN 0.764 nan 8.230 nan 0.000 0.431 112 T N -3.522 111.100 114.554 0.113 0.000 2.929 112 T HA -0.230 4.120 4.350 0.000 0.000 0.271 112 T C 1.651 176.320 174.700 -0.050 0.000 1.085 112 T CA 1.389 63.499 62.100 0.016 0.000 1.125 112 T CB -0.231 68.637 68.868 0.001 0.000 0.874 112 T HN 0.356 nan 8.240 nan 0.000 0.494 113 Q N -0.334 119.421 119.800 -0.075 0.000 2.398 113 Q HA 0.189 4.529 4.340 0.000 0.000 0.204 113 Q C 1.434 177.065 176.000 -0.616 0.000 0.932 113 Q CA 0.909 56.536 55.803 -0.293 0.000 0.916 113 Q CB 0.037 28.596 28.738 -0.298 0.000 1.024 113 Q HN 0.786 nan 8.270 nan 0.000 0.504 114 H N -1.607 117.247 119.070 -0.361 0.000 2.855 114 H HA 0.291 4.847 4.556 0.000 0.000 0.259 114 H C -0.139 174.920 175.328 -0.450 0.000 0.972 114 H CA -0.201 55.439 56.048 -0.680 0.000 1.213 114 H CB 0.850 29.548 29.762 -1.773 0.000 1.451 114 H HN 0.018 nan 8.280 nan 0.000 0.484 115 L N 1.166 122.314 121.223 -0.126 0.000 2.416 115 L HA 0.276 4.616 4.340 0.000 0.000 0.262 115 L C 0.686 177.534 176.870 -0.036 0.000 1.093 115 L CA -0.915 53.925 54.840 -0.001 0.000 0.801 115 L CB 1.095 43.221 42.059 0.111 0.000 1.191 115 L HN 0.195 nan 8.230 nan 0.000 0.459 116 T N -2.470 112.080 114.554 -0.006 0.000 2.860 116 T HA 0.135 4.485 4.350 0.000 0.000 0.299 116 T C -1.974 172.712 174.700 -0.023 0.000 1.045 116 T CA -1.303 60.783 62.100 -0.024 0.000 1.071 116 T CB 1.004 69.867 68.868 -0.008 0.000 0.985 116 T HN 0.343 nan 8.240 nan 0.000 0.537 117 P HA -0.092 nan 4.420 nan 0.000 0.216 117 P C 1.977 179.261 177.300 -0.027 0.000 1.150 117 P CA 1.019 64.099 63.100 -0.033 0.000 0.837 117 P CB -0.077 31.602 31.700 -0.035 0.000 0.786 118 S N -1.064 114.623 115.700 -0.020 0.000 2.368 118 S HA -0.207 4.263 4.470 0.000 0.000 0.225 118 S C 2.131 176.722 174.600 -0.015 0.000 1.030 118 S CA 1.317 59.506 58.200 -0.018 0.000 0.999 118 S CB -0.488 62.705 63.200 -0.013 0.000 0.844 118 S HN -0.124 nan 8.310 nan 0.000 0.459 119 R N 1.096 121.595 120.500 -0.001 0.000 2.073 119 R HA 0.100 4.440 4.340 0.000 0.000 0.234 119 R C 2.545 178.835 176.300 -0.016 0.000 1.134 119 R CA 1.991 58.097 56.100 0.010 0.000 0.952 119 R CB -0.970 29.365 30.300 0.058 0.000 0.850 119 R HN 0.365 nan 8.270 nan 0.000 0.433 120 S N 0.350 116.035 115.700 -0.024 0.000 2.383 120 S HA -0.178 4.292 4.470 0.000 0.000 0.229 120 S C 1.786 176.342 174.600 -0.073 0.000 1.030 120 S CA 1.390 59.556 58.200 -0.057 0.000 1.002 120 S CB -0.180 62.989 63.200 -0.051 0.000 0.829 120 S HN 0.430 nan 8.310 nan 0.000 0.467 121 Q N 0.233 120.001 119.800 -0.053 0.000 2.119 121 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 121 Q C 2.515 178.482 176.000 -0.055 0.000 0.972 121 Q CA 1.216 56.988 55.803 -0.051 0.000 0.847 121 Q CB -0.471 28.244 28.738 -0.039 0.000 0.903 121 Q HN 0.615 nan 8.270 nan 0.000 0.433 122 G N 1.040 109.809 108.800 -0.052 0.000 2.418 122 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 122 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 122 G C 1.370 176.230 174.900 -0.067 0.000 1.158 122 G CA 0.623 45.691 45.100 -0.054 0.000 0.771 122 G HN 0.262 nan 8.290 nan 0.000 0.545 123 L N 0.689 121.858 121.223 -0.090 0.000 2.083 123 L HA 0.032 4.372 4.340 0.000 0.000 0.209 123 L C 2.553 179.338 176.870 -0.143 0.000 1.083 123 L CA 2.059 56.815 54.840 -0.139 0.000 0.752 123 L CB -0.595 41.326 42.059 -0.230 0.000 0.899 123 L HN 0.369 nan 8.230 nan 0.000 0.433 124 E N 0.222 120.347 120.200 -0.125 0.000 2.106 124 E HA -0.024 4.326 4.350 0.000 0.000 0.192 124 E C 1.311 177.886 176.600 -0.041 0.000 0.984 124 E CA 0.551 56.897 56.400 -0.090 0.000 0.806 124 E CB -0.299 29.357 29.700 -0.074 0.000 0.750 124 E HN 0.642 nan 8.360 nan 0.000 0.458 128 R N 2.430 122.967 120.500 0.061 0.000 2.091 128 R HA -0.131 4.209 4.340 0.000 0.000 0.238 128 R C 2.091 178.406 176.300 0.025 0.000 1.136 128 R CA 2.170 58.292 56.100 0.036 0.000 0.959 128 R CB -0.172 30.138 30.300 0.016 0.000 0.856 128 R HN 0.419 nan 8.270 nan 0.000 0.437 129 A N 1.086 123.923 122.820 0.029 0.000 1.902 129 A HA -0.100 4.220 4.320 0.000 0.000 0.217 129 A C 2.199 179.794 177.584 0.018 0.000 1.181 129 A CA 1.416 53.466 52.037 0.022 0.000 0.623 129 A CB -0.443 18.573 19.000 0.027 0.000 0.818 129 A HN 0.396 nan 8.150 nan 0.000 0.443 130 I N -0.949 119.642 120.570 0.036 0.000 2.202 130 I HA -0.258 3.912 4.170 0.000 0.000 0.242 130 I C 2.771 178.822 176.117 -0.111 0.000 1.091 130 I CA 1.341 62.629 61.300 -0.021 0.000 1.368 130 I CB -0.368 37.638 38.000 0.010 0.000 1.058 130 I HN 0.300 nan 8.210 nan 0.000 0.410 131 R N 0.811 121.256 120.500 -0.091 0.000 2.096 131 R HA -0.141 4.199 4.340 0.000 0.000 0.235 131 R C 2.469 178.736 176.300 -0.055 0.000 1.127 131 R CA 1.444 57.489 56.100 -0.092 0.000 0.968 131 R CB -0.509 29.782 30.300 -0.015 0.000 0.861 131 R HN 0.367 nan 8.270 nan 0.000 0.440 132 A N 1.653 124.456 122.820 -0.029 0.000 1.883 132 A HA -0.227 4.093 4.320 0.000 0.000 0.217 132 A C 1.954 179.520 177.584 -0.030 0.000 1.186 132 A CA 1.577 53.601 52.037 -0.022 0.000 0.624 132 A CB -0.317 18.676 19.000 -0.011 0.000 0.822 132 A HN 0.213 nan 8.150 nan 0.000 0.444 133 K N -0.509 119.870 120.400 -0.035 0.000 2.057 133 K HA -0.031 4.289 4.320 0.000 0.000 0.207 133 K C 2.272 178.841 176.600 -0.051 0.000 1.049 133 K CA 1.102 57.367 56.287 -0.036 0.000 0.931 133 K CB -0.293 32.187 32.500 -0.034 0.000 0.714 133 K HN 0.454 nan 8.250 nan 0.000 0.440 134 A N 1.224 123.998 122.820 -0.077 0.000 1.930 134 A HA -0.058 4.262 4.320 0.000 0.000 0.217 134 A C 2.311 179.863 177.584 -0.054 0.000 1.175 134 A CA 1.672 53.659 52.037 -0.084 0.000 0.627 134 A CB -0.563 18.355 19.000 -0.136 0.000 0.815 134 A HN 0.322 nan 8.150 nan 0.000 0.443 135 A N -0.132 122.660 122.820 -0.047 0.000 1.930 135 A HA 0.238 4.558 4.320 0.000 0.000 0.217 135 A C 2.394 179.956 177.584 -0.037 0.000 1.175 135 A CA 1.704 53.720 52.037 -0.036 0.000 0.627 135 A CB -0.862 18.120 19.000 -0.030 0.000 0.815 135 A HN 1.042 nan 8.150 nan 0.000 0.443 136 A N -0.691 122.111 122.820 -0.031 0.000 2.121 136 A HA 0.123 4.443 4.320 0.000 0.000 0.218 136 A C 1.884 179.469 177.584 0.002 0.000 1.154 136 A CA 1.170 53.195 52.037 -0.020 0.000 0.679 136 A CB -0.417 18.576 19.000 -0.011 0.000 0.795 136 A HN 0.474 nan 8.150 nan 0.000 0.458 137 L N -0.723 120.496 121.223 -0.007 0.000 2.554 137 L HA 0.052 4.392 4.340 0.000 0.000 0.225 137 L C 1.983 178.859 176.870 0.009 0.000 1.104 137 L CA 0.998 55.840 54.840 0.003 0.000 0.866 137 L CB 0.241 42.290 42.059 -0.016 0.000 1.047 137 L HN 0.507 nan 8.230 nan 0.000 0.468 138 S N -0.956 114.743 115.700 -0.002 0.000 2.649 138 S HA 0.173 4.643 4.470 0.000 0.000 0.246 138 S C 0.619 175.212 174.600 -0.011 0.000 1.057 138 S CA -0.581 57.619 58.200 -0.000 0.000 1.051 138 S CB -0.221 62.974 63.200 -0.008 0.000 1.018 138 S HN 0.239 nan 8.310 nan 0.000 0.569 139 L N 0.912 122.109 121.223 -0.044 0.000 2.499 139 L HA 0.432 4.772 4.340 0.000 0.000 0.281 139 L C -0.299 176.488 176.870 -0.139 0.000 1.234 139 L CA -0.140 54.640 54.840 -0.100 0.000 0.839 139 L CB 0.275 42.243 42.059 -0.150 0.000 1.104 139 L HN 0.014 nan 8.230 nan 0.000 0.500 140 E N 1.274 121.355 120.200 -0.199 0.000 2.289 140 E HA 0.183 4.533 4.350 0.000 0.000 0.278 140 E C -0.921 175.449 176.600 -0.383 0.000 1.032 140 E CA -0.255 55.978 56.400 -0.279 0.000 0.854 140 E CB 0.767 30.181 29.700 -0.477 0.000 1.046 140 E HN 0.590 nan 8.360 nan 0.000 0.409 141 H N 2.377 121.359 119.070 -0.147 0.000 2.788 141 H HA 0.117 4.673 4.556 0.000 0.000 0.254 141 H C -0.129 175.228 175.328 0.049 0.000 1.541 141 H CA -0.324 55.728 56.048 0.007 0.000 1.295 141 H CB -0.277 29.542 29.762 0.095 0.000 1.592 141 H HN 0.253 nan 8.280 nan 0.000 0.545 142 H N 1.015 120.138 119.070 0.089 0.000 3.115 142 H HA -0.125 4.431 4.556 0.000 0.000 0.324 142 H C 1.295 176.375 175.328 -0.413 0.000 1.007 142 H CA 0.748 56.676 56.048 -0.200 0.000 1.385 142 H CB 0.708 30.100 29.762 -0.617 0.000 1.351 142 H HN 0.742 nan 8.280 nan 0.000 0.592 143 H N 3.438 122.240 119.070 -0.448 0.000 2.457 143 H HA -0.124 4.432 4.556 0.000 0.000 0.294 143 H C 1.751 176.790 175.328 -0.482 0.000 1.064 143 H CA 2.016 57.564 56.048 -0.833 0.000 1.330 143 H CB 0.057 29.584 29.762 -0.391 0.000 1.395 143 H HN 0.808 nan 8.280 nan 0.000 0.541 144 H N -3.556 115.309 119.070 -0.342 0.000 2.546 144 H HA 0.065 4.621 4.556 0.000 0.000 0.277 144 H C 1.248 176.447 175.328 -0.216 0.000 1.004 144 H CA 1.205 57.049 56.048 -0.340 0.000 1.231 144 H CB -0.438 29.131 29.762 -0.322 0.000 1.382 144 H HN 0.537 nan 8.280 nan 0.000 0.580 145 H N -0.594 118.289 119.070 -0.312 0.000 2.575 145 H HA 0.164 4.720 4.556 0.000 0.000 0.267 145 H C 0.289 175.670 175.328 0.087 0.000 0.966 145 H CA -0.233 55.768 56.048 -0.078 0.000 1.165 145 H CB 0.324 30.044 29.762 -0.070 0.000 1.433 145 H HN 0.522 nan 8.280 nan 0.000 0.544 146 H N 0.000 119.090 119.070 0.033 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.075 56.048 0.044 0.000 1.023 146 H CB 0.000 29.804 29.762 0.071 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496