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 3mmz_1_C DATA FIRST_RESID 3 DATA SEQUENCE LGALPTAEDI DAVVLDFDGT QTDDRVLIDS DGREFVSVHR GDGLGIAALR DATA SEQUENCE KSGLTXLILS TEQNPVVAAR ARKLKIPVLH GIDRKDLALK QWCEEQGIAP DATA SEQUENCE ERVLYVGNDV NDLPCFALVG WPVAVASAHD VVRGAARAVT TVPGGDGAIR DATA SEQUENCE EIASWILGPS LD 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 0.000 176.857 176.870 -0.022 0.000 1.165 3 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 3 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 4 G N 1.013 109.803 108.800 -0.016 0.000 3.741 4 G HA2 0.598 4.559 3.960 0.002 0.000 0.263 4 G HA3 0.598 4.559 3.960 0.002 0.000 0.263 4 G C -0.138 174.747 174.900 -0.026 0.000 1.175 4 G CA 0.496 45.582 45.100 -0.025 0.000 1.642 4 G HN 0.562 nan 8.290 nan 0.000 0.644 5 A N 1.131 123.954 122.820 0.004 0.000 2.353 5 A HA 0.707 5.028 4.320 0.002 0.000 0.299 5 A C -0.006 177.601 177.584 0.038 0.000 1.089 5 A CA -0.586 51.464 52.037 0.021 0.000 0.736 5 A CB 1.115 20.169 19.000 0.090 0.000 1.195 5 A HN 0.337 nan 8.150 nan 0.000 0.447 6 L N 3.322 124.449 121.223 -0.160 0.000 2.473 6 L HA 0.301 4.642 4.340 0.002 0.000 0.268 6 L C -1.616 175.061 176.870 -0.320 0.000 1.215 6 L CA -1.502 53.127 54.840 -0.351 0.000 0.823 6 L CB 0.391 41.989 42.059 -0.768 0.000 1.099 6 L HN 0.501 nan 8.230 nan 0.000 0.483 7 P HA 0.115 nan 4.420 nan 0.000 0.272 7 P C -0.765 176.266 177.300 -0.450 0.000 1.223 7 P CA -0.264 62.232 63.100 -1.006 0.000 0.784 7 P CB 0.876 31.941 31.700 -1.058 0.000 0.923 8 T N -2.795 111.511 114.554 -0.413 0.000 2.926 8 T HA 0.574 4.925 4.350 0.002 0.000 0.289 8 T C 1.292 175.889 174.700 -0.173 0.000 1.054 8 T CA -0.317 61.666 62.100 -0.195 0.000 1.015 8 T CB 1.273 70.070 68.868 -0.119 0.000 1.167 8 T HN 0.272 nan 8.240 nan 0.000 0.526 9 A N 0.310 123.076 122.820 -0.090 0.000 1.986 9 A HA -0.079 4.243 4.320 0.002 0.000 0.220 9 A C 1.899 179.451 177.584 -0.053 0.000 1.171 9 A CA 1.839 53.839 52.037 -0.062 0.000 0.640 9 A CB -1.069 17.912 19.000 -0.031 0.000 0.811 9 A HN 0.908 nan 8.150 nan 0.000 0.451 10 E N 0.212 120.383 120.200 -0.048 0.000 2.347 10 E HA -0.064 4.287 4.350 0.002 0.000 0.196 10 E C 0.958 177.553 176.600 -0.008 0.000 1.008 10 E CA 0.974 57.363 56.400 -0.019 0.000 0.852 10 E CB -0.037 29.660 29.700 -0.005 0.000 0.783 10 E HN 0.574 nan 8.360 nan 0.000 0.505 11 D N -0.063 120.302 120.400 -0.058 0.000 2.305 11 D HA 0.089 4.730 4.640 0.002 0.000 0.206 11 D C 0.798 177.100 176.300 0.004 0.000 0.974 11 D CA 0.380 54.373 54.000 -0.012 0.000 0.871 11 D CB 0.411 41.083 40.800 -0.213 0.000 0.947 11 D HN 0.302 nan 8.370 nan 0.000 0.516 12 I N -2.612 117.921 120.570 -0.061 0.000 2.828 12 I HA 0.421 4.592 4.170 0.002 0.000 0.302 12 I C -0.373 175.761 176.117 0.027 0.000 1.101 12 I CA -0.739 60.557 61.300 -0.007 0.000 1.031 12 I CB 2.607 40.562 38.000 -0.076 0.000 1.231 12 I HN -0.437 nan 8.210 nan 0.000 0.427 13 D N 3.022 123.463 120.400 0.069 0.000 2.479 13 D HA 0.397 5.038 4.640 0.002 0.000 0.216 13 D C 0.218 176.578 176.300 0.101 0.000 1.110 13 D CA 0.341 54.381 54.000 0.066 0.000 0.841 13 D CB 1.586 42.420 40.800 0.056 0.000 1.040 13 D HN 0.703 nan 8.370 nan 0.000 0.505 14 A N 0.416 123.323 122.820 0.145 0.000 2.515 14 A HA 0.626 4.947 4.320 0.002 0.000 0.298 14 A C -1.230 176.464 177.584 0.183 0.000 1.059 14 A CA -0.530 51.644 52.037 0.228 0.000 0.698 14 A CB 1.952 21.193 19.000 0.401 0.000 1.289 14 A HN -0.112 nan 8.150 nan 0.000 0.404 15 V N 1.958 121.961 119.914 0.150 0.000 2.483 15 V HA 0.521 4.642 4.120 0.002 0.000 0.297 15 V C -0.605 175.498 176.094 0.016 0.000 1.027 15 V CA -0.511 61.832 62.300 0.073 0.000 0.855 15 V CB 1.457 33.293 31.823 0.022 0.000 0.995 15 V HN 0.703 nan 8.190 nan 0.000 0.424 16 V N 6.586 126.491 119.914 -0.014 0.000 2.495 16 V HA 0.556 4.677 4.120 0.002 0.000 0.298 16 V C -0.359 175.581 176.094 -0.258 0.000 1.031 16 V CA -0.521 61.703 62.300 -0.127 0.000 0.871 16 V CB 1.833 33.645 31.823 -0.018 0.000 0.988 16 V HN 0.656 nan 8.190 nan 0.000 0.432 17 L N 3.363 124.440 121.223 -0.244 0.000 2.333 17 L HA 0.536 4.878 4.340 0.002 0.000 0.280 17 L C -0.159 176.587 176.870 -0.207 0.000 1.004 17 L CA -0.625 54.063 54.840 -0.253 0.000 0.820 17 L CB 1.869 43.856 42.059 -0.120 0.000 1.247 17 L HN 0.593 nan 8.230 nan 0.000 0.416 18 D N 0.774 121.013 120.400 -0.269 0.000 2.362 18 D HA 0.006 4.648 4.640 0.002 0.000 0.238 18 D C 0.098 176.430 176.300 0.053 0.000 1.212 18 D CA 0.314 54.278 54.000 -0.060 0.000 0.902 18 D CB 0.986 41.758 40.800 -0.046 0.000 1.180 18 D HN 0.297 nan 8.370 nan 0.000 0.445 19 F N 0.519 120.433 119.950 -0.060 0.000 2.414 19 F HA 0.221 4.749 4.527 0.002 0.000 0.255 19 F C 0.431 176.209 175.800 -0.037 0.000 1.032 19 F CA 0.200 58.168 58.000 -0.054 0.000 1.049 19 F CB -0.252 38.715 39.000 -0.055 0.000 1.140 19 F HN 0.257 nan 8.300 nan 0.000 0.643 20 D N 0.852 121.182 120.400 -0.116 0.000 2.450 20 D HA 0.276 4.918 4.640 0.002 0.000 0.247 20 D C 1.059 177.270 176.300 -0.148 0.000 1.162 20 D CA 1.541 55.407 54.000 -0.222 0.000 0.879 20 D CB 0.673 41.454 40.800 -0.031 0.000 1.163 20 D HN 0.778 nan 8.370 nan 0.000 0.472 21 G N 2.425 111.118 108.800 -0.178 0.000 2.199 21 G HA2 -0.316 3.646 3.960 0.002 0.000 0.254 21 G HA3 -0.316 3.646 3.960 0.002 0.000 0.254 21 G C 1.074 175.914 174.900 -0.099 0.000 0.982 21 G CA 0.699 45.736 45.100 -0.104 0.000 0.632 21 G HN 0.547 nan 8.290 nan 0.000 0.529 22 T N -0.587 113.885 114.554 -0.137 0.000 3.138 22 T HA 0.169 4.520 4.350 0.002 0.000 0.245 22 T C 1.966 176.575 174.700 -0.152 0.000 0.982 22 T CA 1.234 63.266 62.100 -0.114 0.000 1.134 22 T CB 0.117 68.931 68.868 -0.089 0.000 1.032 22 T HN 0.325 nan 8.240 nan 0.000 0.442 23 Q N 1.374 121.045 119.800 -0.215 0.000 2.319 23 Q HA 0.180 4.522 4.340 0.002 0.000 0.202 23 Q C 0.653 176.476 176.000 -0.296 0.000 0.896 23 Q CA 0.350 56.019 55.803 -0.222 0.000 0.942 23 Q CB 0.616 29.256 28.738 -0.164 0.000 1.083 23 Q HN 0.532 nan 8.270 nan 0.000 0.510 24 T N -2.652 111.696 114.554 -0.343 0.000 2.864 24 T HA 0.170 4.522 4.350 0.002 0.000 0.289 24 T C -0.092 174.507 174.700 -0.168 0.000 1.082 24 T CA -0.744 61.192 62.100 -0.273 0.000 1.009 24 T CB 1.554 70.195 68.868 -0.379 0.000 1.234 24 T HN 0.008 nan 8.240 nan 0.000 0.526 25 D N -0.510 119.823 120.400 -0.111 0.000 2.325 25 D HA 0.125 4.767 4.640 0.002 0.000 0.234 25 D C 0.307 176.570 176.300 -0.061 0.000 1.122 25 D CA -0.074 53.882 54.000 -0.072 0.000 0.850 25 D CB -0.580 40.194 40.800 -0.044 0.000 0.921 25 D HN 0.616 nan 8.370 nan 0.000 0.513 26 D N -0.533 119.817 120.400 -0.083 0.000 3.028 26 D HA -0.175 4.467 4.640 0.002 0.000 0.207 26 D C -0.309 175.973 176.300 -0.030 0.000 1.100 26 D CA 0.550 54.516 54.000 -0.056 0.000 0.995 26 D CB -0.796 39.985 40.800 -0.033 0.000 1.108 26 D HN 0.446 nan 8.370 nan 0.000 0.421 27 R N -0.588 119.895 120.500 -0.028 0.000 2.536 27 R HA 0.692 5.033 4.340 0.002 0.000 0.279 27 R C -0.205 176.101 176.300 0.011 0.000 1.001 27 R CA -0.680 55.417 56.100 -0.004 0.000 1.027 27 R CB 1.925 32.224 30.300 -0.002 0.000 1.096 27 R HN -0.152 nan 8.270 nan 0.000 0.502 28 V N 3.108 123.043 119.914 0.034 0.000 2.577 28 V HA 0.264 4.385 4.120 0.002 0.000 0.303 28 V C -0.854 175.293 176.094 0.088 0.000 1.042 28 V CA -0.904 61.437 62.300 0.067 0.000 0.872 28 V CB 1.830 33.691 31.823 0.064 0.000 0.998 28 V HN 0.499 nan 8.190 nan 0.000 0.423 29 L N 6.794 128.101 121.223 0.139 0.000 2.305 29 L HA 0.666 5.008 4.340 0.002 0.000 0.281 29 L C -0.289 176.737 176.870 0.260 0.000 1.085 29 L CA 0.334 55.263 54.840 0.147 0.000 0.813 29 L CB 0.796 42.910 42.059 0.092 0.000 1.157 29 L HN 0.686 nan 8.230 nan 0.000 0.436 30 I N 1.079 121.755 120.570 0.176 0.000 2.646 30 I HA 0.660 4.831 4.170 0.002 0.000 0.299 30 I C -1.051 175.167 176.117 0.167 0.000 1.036 30 I CA -0.831 60.585 61.300 0.193 0.000 1.074 30 I CB 1.972 40.036 38.000 0.107 0.000 1.258 30 I HN 0.590 nan 8.210 nan 0.000 0.430 31 D N 2.542 123.069 120.400 0.211 0.000 2.569 31 D HA 0.253 4.894 4.640 0.002 0.000 0.266 31 D C 1.001 177.356 176.300 0.091 0.000 1.164 31 D CA -0.309 53.776 54.000 0.143 0.000 1.071 31 D CB 1.208 42.128 40.800 0.199 0.000 1.183 31 D HN 0.626 nan 8.370 nan 0.000 0.613 32 S N -1.071 114.669 115.700 0.065 0.000 2.469 32 S HA -0.156 4.315 4.470 0.002 0.000 0.238 32 S C 0.761 175.386 174.600 0.042 0.000 0.998 32 S CA 0.853 59.080 58.200 0.045 0.000 0.957 32 S CB -0.360 62.860 63.200 0.033 0.000 0.764 32 S HN 0.471 nan 8.310 nan 0.000 0.514 33 D N 1.089 121.519 120.400 0.050 0.000 2.348 33 D HA 0.229 4.870 4.640 0.002 0.000 0.211 33 D C 1.489 177.807 176.300 0.030 0.000 0.998 33 D CA 0.872 54.893 54.000 0.036 0.000 0.873 33 D CB 0.100 40.921 40.800 0.035 0.000 0.925 33 D HN 0.622 nan 8.370 nan 0.000 0.524 34 G N 1.786 110.611 108.800 0.043 0.000 2.141 34 G HA2 -0.305 3.657 3.960 0.002 0.000 0.231 34 G HA3 -0.305 3.657 3.960 0.002 0.000 0.231 34 G C 0.402 175.311 174.900 0.014 0.000 0.984 34 G CA -0.083 45.036 45.100 0.032 0.000 0.660 34 G HN 0.349 nan 8.290 nan 0.000 0.525 35 R N 0.915 121.426 120.500 0.018 0.000 2.537 35 R HA 0.447 4.789 4.340 0.002 0.000 0.280 35 R C 0.020 176.252 176.300 -0.113 0.000 1.058 35 R CA 0.258 56.306 56.100 -0.086 0.000 1.057 35 R CB 0.269 30.506 30.300 -0.104 0.000 0.973 35 R HN 0.468 nan 8.270 nan 0.000 0.438 36 E N 3.253 123.280 120.200 -0.288 0.000 2.195 36 E HA 0.327 4.679 4.350 0.002 0.000 0.271 36 E C -1.278 175.064 176.600 -0.432 0.000 0.923 36 E CA -0.563 55.734 56.400 -0.171 0.000 0.790 36 E CB 1.426 31.086 29.700 -0.065 0.000 1.155 36 E HN 0.322 nan 8.360 nan 0.000 0.402 37 F N 0.846 120.813 119.950 0.028 0.000 2.576 37 F HA 0.503 5.031 4.527 0.001 0.000 0.313 37 F C -0.223 175.598 175.800 0.036 0.000 1.078 37 F CA -1.106 56.912 58.000 0.031 0.000 0.921 37 F CB 1.578 40.589 39.000 0.019 0.000 1.232 37 F HN 0.203 nan 8.300 nan 0.000 0.459 38 V N -1.558 118.489 119.914 0.221 0.000 3.040 38 V HA 0.821 4.942 4.120 0.002 0.000 0.312 38 V C -0.707 175.448 176.094 0.102 0.000 1.115 38 V CA -0.837 61.542 62.300 0.131 0.000 0.998 38 V CB 1.779 33.662 31.823 0.100 0.000 1.042 38 V HN 0.664 nan 8.190 nan 0.000 0.433 39 S N 1.771 117.495 115.700 0.038 0.000 2.462 39 S HA 0.786 5.257 4.470 0.002 0.000 0.294 39 S C -0.003 174.596 174.600 -0.001 0.000 1.144 39 S CA -0.255 57.961 58.200 0.027 0.000 1.088 39 S CB 1.253 64.461 63.200 0.014 0.000 1.009 39 S HN 1.427 nan 8.310 nan 0.000 0.484 40 V N 0.410 120.343 119.914 0.033 0.000 3.284 40 V HA 0.653 4.775 4.120 0.002 0.000 0.309 40 V C -0.522 175.617 176.094 0.076 0.000 1.190 40 V CA -0.800 61.525 62.300 0.041 0.000 1.038 40 V CB 1.613 33.490 31.823 0.091 0.000 1.198 40 V HN 0.892 nan 8.190 nan 0.000 0.465 41 H N 0.441 119.496 119.070 -0.024 0.000 2.689 41 H HA 0.514 5.071 4.556 0.002 0.000 0.346 41 H C 0.457 175.773 175.328 -0.020 0.000 1.037 41 H CA -0.640 55.391 56.048 -0.028 0.000 1.234 41 H CB 2.207 31.942 29.762 -0.045 0.000 1.572 41 H HN 0.659 nan 8.280 nan 0.000 0.524 42 R N 2.351 122.712 120.500 -0.231 0.000 2.115 42 R HA -0.067 4.274 4.340 0.002 0.000 0.230 42 R C 1.850 178.144 176.300 -0.010 0.000 1.111 42 R CA 1.069 57.104 56.100 -0.108 0.000 0.976 42 R CB -0.331 29.880 30.300 -0.147 0.000 0.870 42 R HN 0.741 nan 8.270 nan 0.000 0.445 43 G N 1.481 110.325 108.800 0.072 0.000 2.421 43 G HA2 -0.257 3.705 3.960 0.002 0.000 0.216 43 G HA3 -0.257 3.705 3.960 0.002 0.000 0.216 43 G C 0.944 175.943 174.900 0.166 0.000 1.171 43 G CA 0.749 45.976 45.100 0.212 0.000 0.775 43 G HN 0.205 nan 8.290 nan 0.000 0.543 44 D N 0.766 121.308 120.400 0.237 0.000 2.116 44 D HA -0.101 4.540 4.640 0.002 0.000 0.193 44 D C 2.651 178.974 176.300 0.038 0.000 0.998 44 D CA 1.400 55.437 54.000 0.061 0.000 0.836 44 D CB -0.861 39.965 40.800 0.043 0.000 0.951 44 D HN 0.303 nan 8.370 nan 0.000 0.449 45 G N 0.814 109.645 108.800 0.052 0.000 2.446 45 G HA2 -0.255 3.707 3.960 0.002 0.000 0.217 45 G HA3 -0.255 3.707 3.960 0.002 0.000 0.217 45 G C 1.623 176.531 174.900 0.013 0.000 1.168 45 G CA 0.745 45.861 45.100 0.026 0.000 0.771 45 G HN 0.250 nan 8.290 nan 0.000 0.551 46 L N 1.489 122.721 121.223 0.014 0.000 2.046 46 L HA 0.127 4.468 4.340 0.002 0.000 0.208 46 L C 2.863 179.731 176.870 -0.004 0.000 1.077 46 L CA 2.337 57.180 54.840 0.004 0.000 0.747 46 L CB -0.963 41.099 42.059 0.006 0.000 0.896 46 L HN 0.187 nan 8.230 nan 0.000 0.432 47 G N -0.550 108.244 108.800 -0.010 0.000 2.404 47 G HA2 -0.237 3.724 3.960 0.002 0.000 0.215 47 G HA3 -0.237 3.724 3.960 0.002 0.000 0.215 47 G C 1.651 176.534 174.900 -0.029 0.000 1.174 47 G CA 1.055 46.136 45.100 -0.031 0.000 0.780 47 G HN 0.447 nan 8.290 nan 0.000 0.537 48 I N 1.513 122.071 120.570 -0.021 0.000 2.163 48 I HA -0.227 3.944 4.170 0.002 0.000 0.243 48 I C 3.299 179.414 176.117 -0.005 0.000 1.085 48 I CA 1.103 62.394 61.300 -0.014 0.000 1.347 48 I CB -0.194 37.802 38.000 -0.007 0.000 1.044 48 I HN 0.247 nan 8.210 nan 0.000 0.408 49 A N 0.578 123.397 122.820 -0.001 0.000 1.902 49 A HA -0.184 4.138 4.320 0.002 0.000 0.217 49 A C 2.521 180.105 177.584 0.001 0.000 1.181 49 A CA 1.946 53.984 52.037 0.002 0.000 0.623 49 A CB -0.840 18.161 19.000 0.002 0.000 0.818 49 A HN 0.451 nan 8.150 nan 0.000 0.443 50 A N -0.377 122.440 122.820 -0.004 0.000 1.898 50 A HA 0.017 4.338 4.320 0.002 0.000 0.216 50 A C 2.165 179.747 177.584 -0.004 0.000 1.181 50 A CA 1.399 53.433 52.037 -0.004 0.000 0.620 50 A CB -0.564 18.431 19.000 -0.009 0.000 0.819 50 A HN 0.462 nan 8.150 nan 0.000 0.442 51 L N -1.063 120.156 121.223 -0.007 0.000 2.046 51 L HA -0.168 4.174 4.340 0.002 0.000 0.208 51 L C 2.806 179.681 176.870 0.009 0.000 1.077 51 L CA 1.738 56.575 54.840 -0.004 0.000 0.747 51 L CB -0.440 41.612 42.059 -0.012 0.000 0.896 51 L HN 0.448 nan 8.230 nan 0.000 0.432 52 R N 0.674 121.181 120.500 0.012 0.000 2.081 52 R HA -0.209 4.132 4.340 0.002 0.000 0.235 52 R C 2.352 178.663 176.300 0.019 0.000 1.131 52 R CA 1.611 57.724 56.100 0.022 0.000 0.960 52 R CB -0.075 30.238 30.300 0.021 0.000 0.856 52 R HN 0.197 nan 8.270 nan 0.000 0.436 53 K N 0.317 120.724 120.400 0.012 0.000 2.147 53 K HA -0.098 4.223 4.320 0.002 0.000 0.205 53 K C 1.847 178.453 176.600 0.009 0.000 1.049 53 K CA 1.654 57.947 56.287 0.010 0.000 0.936 53 K CB -0.057 32.446 32.500 0.006 0.000 0.722 53 K HN 0.260 nan 8.250 nan 0.000 0.446 54 S N -1.044 114.661 115.700 0.008 0.000 2.547 54 S HA 0.023 4.495 4.470 0.002 0.000 0.235 54 S C 1.271 175.878 174.600 0.011 0.000 0.980 54 S CA 0.852 59.056 58.200 0.007 0.000 0.941 54 S CB -0.021 63.182 63.200 0.004 0.000 0.763 54 S HN 0.545 nan 8.310 nan 0.000 0.532 55 G N 0.261 109.071 108.800 0.017 0.000 2.176 55 G HA2 -0.188 3.773 3.960 0.002 0.000 0.232 55 G HA3 -0.188 3.773 3.960 0.002 0.000 0.232 55 G C -0.100 174.819 174.900 0.031 0.000 0.986 55 G CA -0.029 45.083 45.100 0.021 0.000 0.643 55 G HN 0.520 nan 8.290 nan 0.000 0.522 56 L N 2.003 123.248 121.223 0.036 0.000 2.416 56 L HA 0.389 4.731 4.340 0.002 0.000 0.272 56 L C 1.360 178.282 176.870 0.086 0.000 1.161 56 L CA -0.020 54.854 54.840 0.056 0.000 0.845 56 L CB 0.702 42.789 42.059 0.048 0.000 1.119 56 L HN 0.178 nan 8.230 nan 0.000 0.464 60 I N 4.677 125.147 120.570 -0.168 0.000 2.392 60 I HA 0.524 4.696 4.170 0.002 0.000 0.295 60 I C -0.809 175.241 176.117 -0.110 0.000 0.985 60 I CA -0.626 60.604 61.300 -0.118 0.000 1.221 60 I CB 1.666 39.610 38.000 -0.095 0.000 1.366 60 I HN 0.438 nan 8.210 nan 0.000 0.467 61 L N 5.378 126.569 121.223 -0.052 0.000 2.406 61 L HA 0.554 4.895 4.340 0.002 0.000 0.272 61 L C -0.790 176.123 176.870 0.073 0.000 0.980 61 L CA -0.070 54.773 54.840 0.006 0.000 0.831 61 L CB 1.932 44.020 42.059 0.048 0.000 1.253 61 L HN 0.669 nan 8.230 nan 0.000 0.406 62 S N 0.563 116.314 115.700 0.085 0.000 2.556 62 S HA 0.359 4.831 4.470 0.002 0.000 0.271 62 S C 0.490 175.152 174.600 0.103 0.000 1.135 62 S CA 0.106 58.374 58.200 0.114 0.000 0.858 62 S CB 1.890 65.166 63.200 0.126 0.000 1.114 62 S HN 0.739 nan 8.310 nan 0.000 0.468 63 T N -0.217 114.390 114.554 0.089 0.000 3.129 63 T HA 0.243 4.594 4.350 0.002 0.000 0.251 63 T C 0.887 175.629 174.700 0.069 0.000 1.117 63 T CA 0.274 62.410 62.100 0.061 0.000 1.034 63 T CB -0.024 68.868 68.868 0.040 0.000 0.968 63 T HN 0.512 nan 8.240 nan 0.000 0.526 64 E N 0.750 121.015 120.200 0.110 0.000 2.489 64 E HA -0.013 4.339 4.350 0.002 0.000 0.193 64 E C 0.709 177.382 176.600 0.121 0.000 1.057 64 E CA 0.105 56.569 56.400 0.108 0.000 0.866 64 E CB 0.008 29.783 29.700 0.125 0.000 0.916 64 E HN 0.459 nan 8.360 nan 0.000 0.500 65 Q N -0.506 119.393 119.800 0.164 0.000 2.177 65 Q HA -0.286 4.056 4.340 0.002 0.000 0.174 65 Q C 0.322 176.475 176.000 0.255 0.000 0.609 65 Q CA 0.875 56.774 55.803 0.159 0.000 1.453 65 Q CB -2.352 26.420 28.738 0.057 0.000 1.591 65 Q HN 0.324 nan 8.270 nan 0.000 0.818 66 N N 2.384 121.192 118.700 0.180 0.000 1.792 66 N HA -0.135 4.606 4.740 0.002 0.000 0.321 66 N C -1.700 173.762 175.510 -0.081 0.000 1.314 66 N CA 0.337 53.399 53.050 0.021 0.000 0.814 66 N CB 0.578 39.045 38.487 -0.033 0.000 1.073 66 N HN 0.077 nan 8.380 nan 0.000 0.503 67 P HA -0.100 nan 4.420 nan 0.000 0.221 67 P C 0.928 178.145 177.300 -0.139 0.000 1.145 67 P CA 0.810 63.864 63.100 -0.076 0.000 0.795 67 P CB 0.410 32.054 31.700 -0.094 0.000 0.775 68 V N -2.120 117.690 119.914 -0.174 0.000 3.604 68 V HA 0.065 4.186 4.120 0.002 0.000 0.277 68 V C 2.064 177.955 176.094 -0.338 0.000 1.399 68 V CA 0.324 62.523 62.300 -0.168 0.000 1.034 68 V CB 0.233 32.034 31.823 -0.037 0.000 0.824 68 V HN -0.067 nan 8.190 nan 0.000 0.439 69 V N 1.110 120.666 119.914 -0.597 0.000 2.427 69 V HA -0.145 3.976 4.120 0.002 0.000 0.248 69 V C 2.572 178.274 176.094 -0.654 0.000 1.051 69 V CA 2.325 64.021 62.300 -1.006 0.000 1.048 69 V CB 0.119 31.250 31.823 -1.153 0.000 0.666 69 V HN 0.499 nan 8.190 nan 0.000 0.456 70 A N -0.166 122.333 122.820 -0.534 0.000 1.930 70 A HA -0.014 4.308 4.320 0.002 0.000 0.217 70 A C 2.420 179.887 177.584 -0.194 0.000 1.175 70 A CA 1.954 53.810 52.037 -0.301 0.000 0.627 70 A CB -0.917 17.976 19.000 -0.179 0.000 0.815 70 A HN 0.778 nan 8.150 nan 0.000 0.443 71 A N -0.150 122.561 122.820 -0.182 0.000 1.902 71 A HA -0.159 4.163 4.320 0.002 0.000 0.217 71 A C 2.191 179.716 177.584 -0.098 0.000 1.181 71 A CA 2.148 54.119 52.037 -0.110 0.000 0.623 71 A CB -0.429 18.520 19.000 -0.085 0.000 0.818 71 A HN 0.449 nan 8.150 nan 0.000 0.443 72 R N 0.206 120.620 120.500 -0.142 0.000 2.066 72 R HA 0.011 4.352 4.340 0.002 0.000 0.232 72 R C 2.174 178.422 176.300 -0.087 0.000 1.131 72 R CA 1.935 57.984 56.100 -0.086 0.000 0.955 72 R CB -1.034 29.224 30.300 -0.070 0.000 0.851 72 R HN 0.378 nan 8.270 nan 0.000 0.432 73 A N 0.536 123.266 122.820 -0.151 0.000 1.908 73 A HA -0.195 4.127 4.320 0.002 0.000 0.218 73 A C 2.299 179.849 177.584 -0.057 0.000 1.181 73 A CA 1.747 53.722 52.037 -0.104 0.000 0.627 73 A CB -0.605 18.316 19.000 -0.130 0.000 0.818 73 A HN 0.403 nan 8.150 nan 0.000 0.445 74 R N -0.567 119.898 120.500 -0.059 0.000 2.081 74 R HA -0.175 4.167 4.340 0.002 0.000 0.235 74 R C 2.264 178.552 176.300 -0.021 0.000 1.131 74 R CA 1.864 57.944 56.100 -0.034 0.000 0.960 74 R CB -0.175 30.104 30.300 -0.035 0.000 0.856 74 R HN 0.421 nan 8.270 nan 0.000 0.436 75 K N 0.764 121.152 120.400 -0.021 0.000 2.063 75 K HA -0.104 4.217 4.320 0.002 0.000 0.208 75 K C 1.746 178.344 176.600 -0.003 0.000 1.048 75 K CA 1.504 57.786 56.287 -0.008 0.000 0.928 75 K CB -0.258 32.241 32.500 -0.003 0.000 0.713 75 K HN 0.220 nan 8.250 nan 0.000 0.442 76 L N 0.521 121.741 121.223 -0.005 0.000 2.552 76 L HA 0.079 4.421 4.340 0.002 0.000 0.227 76 L C 0.236 177.107 176.870 0.002 0.000 1.146 76 L CA 0.393 55.234 54.840 0.001 0.000 0.858 76 L CB -0.327 41.734 42.059 0.002 0.000 0.969 76 L HN 0.226 nan 8.230 nan 0.000 0.451 77 K N 0.878 121.278 120.400 -0.000 0.000 3.117 77 K HA -0.187 4.134 4.320 0.002 0.000 0.269 77 K C -0.268 176.341 176.600 0.015 0.000 1.098 77 K CA 0.715 57.006 56.287 0.006 0.000 0.785 77 K CB -1.947 30.559 32.500 0.010 0.000 1.242 77 K HN 0.534 nan 8.250 nan 0.000 0.491 78 I N -3.882 116.693 120.570 0.008 0.000 2.785 78 I HA 0.651 4.822 4.170 0.002 0.000 0.302 78 I C -2.620 173.503 176.117 0.011 0.000 1.069 78 I CA -3.098 58.214 61.300 0.020 0.000 1.045 78 I CB 2.103 40.111 38.000 0.013 0.000 1.236 78 I HN -0.301 nan 8.210 nan 0.000 0.429 79 P HA 0.284 nan 4.420 nan 0.000 0.274 79 P C -1.015 176.271 177.300 -0.023 0.000 1.237 79 P CA -0.365 62.755 63.100 0.033 0.000 0.793 79 P CB 1.262 33.026 31.700 0.107 0.000 0.977 80 V N 3.052 122.954 119.914 -0.019 0.000 2.789 80 V HA 0.539 4.661 4.120 0.002 0.000 0.311 80 V C -1.478 174.629 176.094 0.021 0.000 1.073 80 V CA -0.851 61.425 62.300 -0.040 0.000 0.921 80 V CB 1.508 33.276 31.823 -0.092 0.000 1.009 80 V HN 0.276 nan 8.190 nan 0.000 0.426 81 L N 7.272 128.502 121.223 0.011 0.000 2.376 81 L HA 0.721 5.063 4.340 0.002 0.000 0.275 81 L C -0.721 176.208 176.870 0.098 0.000 0.987 81 L CA -0.483 54.382 54.840 0.041 0.000 0.828 81 L CB 1.637 43.692 42.059 -0.006 0.000 1.249 81 L HN 1.011 nan 8.230 nan 0.000 0.409 82 H N 0.044 119.085 119.070 -0.048 0.000 2.977 82 H HA 0.699 5.256 4.556 0.002 0.000 0.350 82 H C 0.311 175.623 175.328 -0.027 0.000 1.238 82 H CA -0.560 55.463 56.048 -0.043 0.000 1.124 82 H CB 1.949 31.666 29.762 -0.075 0.000 1.866 82 H HN 0.624 nan 8.280 nan 0.000 0.550 83 G N 0.549 109.314 108.800 -0.059 0.000 2.333 83 G HA2 -0.221 3.740 3.960 0.002 0.000 0.296 83 G HA3 -0.221 3.740 3.960 0.002 0.000 0.296 83 G C -0.625 174.229 174.900 -0.076 0.000 1.059 83 G CA 0.513 45.553 45.100 -0.100 0.000 1.050 83 G HN 0.650 nan 8.290 nan 0.000 0.508 84 I N -0.008 120.547 120.570 -0.026 0.000 2.466 84 I HA 0.307 4.478 4.170 0.002 0.000 0.289 84 I C 0.728 176.843 176.117 -0.003 0.000 1.026 84 I CA -0.901 60.389 61.300 -0.016 0.000 1.078 84 I CB 1.828 39.826 38.000 -0.004 0.000 1.249 84 I HN 0.194 nan 8.210 nan 0.000 0.429 85 D N 3.946 124.342 120.400 -0.007 0.000 2.323 85 D HA -0.043 4.598 4.640 0.002 0.000 0.209 85 D C 0.670 176.967 176.300 -0.006 0.000 0.973 85 D CA 0.614 54.611 54.000 -0.005 0.000 0.874 85 D CB 0.295 41.090 40.800 -0.008 0.000 0.930 85 D HN 0.143 nan 8.370 nan 0.000 0.521 86 R N 0.823 121.321 120.500 -0.004 0.000 2.587 86 R HA 0.274 4.615 4.340 0.002 0.000 0.283 86 R C 0.604 176.904 176.300 -0.000 0.000 1.472 86 R CA -0.301 55.796 56.100 -0.005 0.000 1.578 86 R CB 0.741 31.039 30.300 -0.004 0.000 1.130 86 R HN 0.062 nan 8.270 nan 0.000 0.602 87 K N 1.001 121.401 120.400 -0.001 0.000 2.074 87 K HA -0.214 4.108 4.320 0.002 0.000 0.209 87 K C 1.401 177.995 176.600 -0.011 0.000 1.048 87 K CA 2.253 58.545 56.287 0.007 0.000 0.926 87 K CB 0.257 32.768 32.500 0.019 0.000 0.713 87 K HN 0.464 nan 8.250 nan 0.000 0.444 88 D N 0.737 121.116 120.400 -0.034 0.000 2.123 88 D HA -0.226 4.415 4.640 0.002 0.000 0.196 88 D C 1.848 178.149 176.300 0.002 0.000 0.992 88 D CA 1.328 55.305 54.000 -0.039 0.000 0.833 88 D CB -0.556 40.216 40.800 -0.046 0.000 0.954 88 D HN 0.263 nan 8.370 nan 0.000 0.455 89 L N 0.437 121.666 121.223 0.010 0.000 2.093 89 L HA -0.015 4.326 4.340 0.002 0.000 0.208 89 L C 2.928 179.829 176.870 0.051 0.000 1.085 89 L CA 0.978 55.834 54.840 0.027 0.000 0.755 89 L CB -0.561 41.508 42.059 0.018 0.000 0.904 89 L HN 0.063 nan 8.230 nan 0.000 0.435 90 A N 0.379 123.228 122.820 0.049 0.000 1.883 90 A HA -0.238 4.084 4.320 0.002 0.000 0.217 90 A C 2.226 179.887 177.584 0.127 0.000 1.186 90 A CA 1.744 53.826 52.037 0.074 0.000 0.624 90 A CB -0.686 18.342 19.000 0.046 0.000 0.822 90 A HN 0.314 nan 8.150 nan 0.000 0.444 91 L N -0.140 121.143 121.223 0.101 0.000 2.017 91 L HA -0.131 4.211 4.340 0.002 0.000 0.208 91 L C 2.275 179.283 176.870 0.230 0.000 1.073 91 L CA 2.567 57.504 54.840 0.161 0.000 0.745 91 L CB -0.623 41.481 42.059 0.076 0.000 0.894 91 L HN 0.427 nan 8.230 nan 0.000 0.432 92 K N -0.886 119.596 120.400 0.137 0.000 2.032 92 K HA -0.281 4.040 4.320 0.002 0.000 0.209 92 K C 2.218 178.892 176.600 0.124 0.000 1.048 92 K CA 2.026 58.382 56.287 0.115 0.000 0.927 92 K CB -0.233 32.306 32.500 0.065 0.000 0.712 92 K HN 0.582 nan 8.250 nan 0.000 0.441 93 Q N -0.413 119.462 119.800 0.125 0.000 2.061 93 Q HA -0.236 4.105 4.340 0.002 0.000 0.204 93 Q C 1.971 178.065 176.000 0.157 0.000 0.984 93 Q CA 2.089 57.961 55.803 0.115 0.000 0.846 93 Q CB -0.382 28.419 28.738 0.104 0.000 0.902 93 Q HN 0.515 nan 8.270 nan 0.000 0.421 94 W N 0.749 122.067 121.300 0.030 0.000 2.338 94 W HA -0.244 4.418 4.660 0.003 0.000 0.304 94 W C 2.280 178.821 176.519 0.037 0.000 1.212 94 W CA 1.594 58.961 57.345 0.036 0.000 1.264 94 W CB -0.664 28.826 29.460 0.049 0.000 1.142 94 W HN 0.282 nan 8.180 nan 0.000 0.512 95 C N 0.622 120.026 119.300 0.173 0.000 2.413 95 C HA -0.220 4.242 4.460 0.002 0.000 0.276 95 C C 2.478 177.393 174.990 -0.126 0.000 1.236 95 C CA 1.752 60.748 59.018 -0.037 0.000 1.735 95 C CB -1.332 26.485 27.740 0.128 0.000 2.031 95 C HN 0.429 nan 8.230 nan 0.000 0.474 96 E N 0.475 120.648 120.200 -0.044 0.000 2.085 96 E HA -0.220 4.131 4.350 0.002 0.000 0.194 96 E C 2.044 178.586 176.600 -0.095 0.000 0.994 96 E CA 1.347 57.717 56.400 -0.050 0.000 0.801 96 E CB -0.218 29.477 29.700 -0.009 0.000 0.743 96 E HN 0.679 nan 8.360 nan 0.000 0.453 97 E N 0.292 120.420 120.200 -0.120 0.000 2.150 97 E HA -0.157 4.194 4.350 0.002 0.000 0.193 97 E C 2.026 178.488 176.600 -0.229 0.000 0.985 97 E CA 0.663 56.978 56.400 -0.141 0.000 0.814 97 E CB 0.124 29.760 29.700 -0.107 0.000 0.752 97 E HN 0.150 nan 8.360 nan 0.000 0.466 98 Q N -0.731 118.830 119.800 -0.398 0.000 2.424 98 Q HA 0.042 4.384 4.340 0.002 0.000 0.204 98 Q C 1.103 176.939 176.000 -0.274 0.000 0.933 98 Q CA 0.804 56.337 55.803 -0.449 0.000 0.929 98 Q CB 0.958 29.162 28.738 -0.890 0.000 1.037 98 Q HN 0.399 nan 8.270 nan 0.000 0.511 99 G N 1.489 110.167 108.800 -0.202 0.000 2.221 99 G HA2 -0.218 3.744 3.960 0.002 0.000 0.265 99 G HA3 -0.218 3.744 3.960 0.002 0.000 0.265 99 G C 0.010 174.845 174.900 -0.109 0.000 1.041 99 G CA 0.002 45.029 45.100 -0.121 0.000 0.807 99 G HN 0.214 nan 8.290 nan 0.000 0.502 100 I N 0.797 121.281 120.570 -0.143 0.000 2.336 100 I HA 0.602 4.773 4.170 0.002 0.000 0.292 100 I C 0.920 177.029 176.117 -0.013 0.000 0.991 100 I CA -0.999 60.253 61.300 -0.080 0.000 1.227 100 I CB 1.222 39.149 38.000 -0.121 0.000 1.366 100 I HN 0.339 nan 8.210 nan 0.000 0.466 101 A N 8.672 131.505 122.820 0.022 0.000 2.450 101 A HA 0.422 4.744 4.320 0.002 0.000 0.255 101 A C -1.562 176.073 177.584 0.085 0.000 1.096 101 A CA -0.974 51.090 52.037 0.045 0.000 0.778 101 A CB -0.032 18.995 19.000 0.044 0.000 1.031 101 A HN 0.541 nan 8.150 nan 0.000 0.494 102 P HA -0.147 nan 4.420 nan 0.000 0.218 102 P C 0.792 178.164 177.300 0.119 0.000 1.148 102 P CA 1.265 64.434 63.100 0.116 0.000 0.822 102 P CB 0.241 31.992 31.700 0.085 0.000 0.784 103 E N -0.704 119.551 120.200 0.092 0.000 2.267 103 E HA -0.134 4.217 4.350 0.002 0.000 0.197 103 E C 1.360 178.069 176.600 0.181 0.000 0.998 103 E CA 0.891 57.345 56.400 0.091 0.000 0.830 103 E CB -0.443 29.291 29.700 0.057 0.000 0.751 103 E HN 0.240 nan 8.360 nan 0.000 0.491 104 R N 0.307 120.919 120.500 0.186 0.000 2.466 104 R HA 0.213 4.555 4.340 0.002 0.000 0.279 104 R C -0.488 175.952 176.300 0.233 0.000 0.976 104 R CA -0.026 56.204 56.100 0.218 0.000 1.081 104 R CB 0.551 30.934 30.300 0.138 0.000 1.215 104 R HN -0.012 nan 8.270 nan 0.000 0.546 105 V N 2.107 122.183 119.914 0.270 0.000 2.398 105 V HA 0.303 4.424 4.120 0.002 0.000 0.286 105 V C 0.019 176.303 176.094 0.318 0.000 1.026 105 V CA -0.849 61.619 62.300 0.280 0.000 0.868 105 V CB 2.319 34.321 31.823 0.299 0.000 0.982 105 V HN 0.158 nan 8.190 nan 0.000 0.443 106 L N 5.806 127.185 121.223 0.259 0.000 2.264 106 L HA 0.540 4.882 4.340 0.002 0.000 0.289 106 L C -1.267 175.742 176.870 0.231 0.000 1.044 106 L CA -0.469 54.522 54.840 0.251 0.000 0.807 106 L CB 0.695 42.831 42.059 0.129 0.000 1.192 106 L HN 0.752 nan 8.230 nan 0.000 0.425 107 Y N 4.880 125.254 120.300 0.123 0.000 2.341 107 Y HA 0.576 5.128 4.550 0.002 0.000 0.338 107 Y C -1.118 174.864 175.900 0.137 0.000 0.965 107 Y CA -0.749 57.423 58.100 0.120 0.000 1.108 107 Y CB 1.647 40.203 38.460 0.160 0.000 1.180 107 Y HN 0.265 nan 8.280 nan 0.000 0.458 108 V N 6.414 126.076 119.914 -0.419 0.000 2.384 108 V HA 0.869 4.990 4.120 0.002 0.000 0.287 108 V C 0.224 176.191 176.094 -0.211 0.000 1.020 108 V CA -0.045 62.157 62.300 -0.163 0.000 0.850 108 V CB 0.809 32.545 31.823 -0.145 0.000 0.987 108 V HN 0.995 nan 8.190 nan 0.000 0.436 109 G N 2.804 111.732 108.800 0.214 0.000 2.866 109 G HA2 0.529 4.490 3.960 0.002 0.000 0.289 109 G HA3 0.529 4.490 3.960 0.002 0.000 0.289 109 G C -0.088 174.907 174.900 0.157 0.000 1.396 109 G CA 0.009 45.219 45.100 0.184 0.000 0.848 109 G HN 0.603 nan 8.290 nan 0.000 0.515 110 N N -1.154 117.580 118.700 0.057 0.000 2.008 110 N HA 0.120 4.861 4.740 0.002 0.000 0.228 110 N C -1.021 174.500 175.510 0.019 0.000 1.375 110 N CA 0.038 53.117 53.050 0.047 0.000 0.856 110 N CB 1.626 40.127 38.487 0.024 0.000 1.096 110 N HN 0.412 nan 8.380 nan 0.000 0.489 111 D N 0.055 120.424 120.400 -0.053 0.000 2.610 111 D HA 0.207 4.848 4.640 0.002 0.000 0.271 111 D C 1.459 177.640 176.300 -0.199 0.000 1.174 111 D CA -0.332 53.620 54.000 -0.081 0.000 0.949 111 D CB 2.825 43.597 40.800 -0.047 0.000 1.430 111 D HN -0.177 nan 8.370 nan 0.000 0.467 112 V N 0.275 120.028 119.914 -0.268 0.000 2.594 112 V HA -0.169 3.952 4.120 0.002 0.000 0.253 112 V C 1.385 177.354 176.094 -0.207 0.000 1.069 112 V CA 2.200 64.324 62.300 -0.294 0.000 1.082 112 V CB -1.178 30.432 31.823 -0.355 0.000 0.680 112 V HN 0.654 nan 8.190 nan 0.000 0.469 113 N N -0.295 118.314 118.700 -0.152 0.000 2.571 113 N HA -0.139 4.602 4.740 0.002 0.000 0.189 113 N C 1.064 176.504 175.510 -0.116 0.000 1.154 113 N CA 0.910 53.896 53.050 -0.107 0.000 0.907 113 N CB -0.321 38.131 38.487 -0.058 0.000 0.977 113 N HN 0.497 nan 8.380 nan 0.000 0.449 114 D N 0.723 121.011 120.400 -0.186 0.000 2.348 114 D HA 0.051 4.692 4.640 0.002 0.000 0.211 114 D C 1.908 177.943 176.300 -0.442 0.000 0.998 114 D CA 0.119 53.968 54.000 -0.251 0.000 0.873 114 D CB 0.279 40.925 40.800 -0.255 0.000 0.925 114 D HN 0.365 nan 8.370 nan 0.000 0.524 115 L N 1.040 122.035 121.223 -0.380 0.000 2.083 115 L HA -0.120 4.221 4.340 0.002 0.000 0.209 115 L C -0.444 176.366 176.870 -0.100 0.000 1.083 115 L CA 1.305 55.983 54.840 -0.269 0.000 0.752 115 L CB -1.475 40.482 42.059 -0.170 0.000 0.899 115 L HN 0.012 nan 8.230 nan 0.000 0.433 116 P HA -0.095 nan 4.420 nan 0.000 0.217 116 P C 1.751 179.004 177.300 -0.079 0.000 1.150 116 P CA 1.208 64.268 63.100 -0.067 0.000 0.832 116 P CB -0.067 31.593 31.700 -0.068 0.000 0.787 117 C N -2.012 117.185 119.300 -0.171 0.000 2.446 117 C HA -0.092 4.369 4.460 0.002 0.000 0.277 117 C C 2.429 177.354 174.990 -0.108 0.000 1.275 117 C CA 0.516 59.348 59.018 -0.310 0.000 1.727 117 C CB -2.044 25.172 27.740 -0.874 0.000 2.010 117 C HN 0.131 nan 8.230 nan 0.000 0.486 118 F N 1.880 121.694 119.950 -0.227 0.000 2.120 118 F HA -0.175 4.354 4.527 0.003 0.000 0.300 118 F C 2.547 178.316 175.800 -0.052 0.000 1.095 118 F CA 1.362 59.323 58.000 -0.066 0.000 1.249 118 F CB -1.405 37.598 39.000 0.006 0.000 0.995 118 F HN 0.214 nan 8.300 nan 0.000 0.480 119 A N -0.415 122.488 122.820 0.138 0.000 2.019 119 A HA -0.122 4.199 4.320 0.002 0.000 0.219 119 A C 2.297 179.894 177.584 0.022 0.000 1.164 119 A CA 1.327 53.398 52.037 0.056 0.000 0.644 119 A CB -0.903 18.117 19.000 0.032 0.000 0.805 119 A HN 0.419 nan 8.150 nan 0.000 0.449 120 L N -0.448 120.783 121.223 0.013 0.000 2.307 120 L HA 0.070 4.411 4.340 0.002 0.000 0.211 120 L C 0.908 177.794 176.870 0.026 0.000 1.099 120 L CA 0.204 55.051 54.840 0.011 0.000 0.816 120 L CB -0.137 41.924 42.059 0.003 0.000 0.952 120 L HN 0.377 nan 8.230 nan 0.000 0.455 121 V N -3.780 116.153 119.914 0.032 0.000 2.966 121 V HA 0.603 4.724 4.120 0.002 0.000 0.317 121 V C 1.212 177.315 176.094 0.015 0.000 1.070 121 V CA -0.241 62.099 62.300 0.066 0.000 1.008 121 V CB 1.105 33.008 31.823 0.133 0.000 1.070 121 V HN 0.118 nan 8.190 nan 0.000 0.457 122 G N 0.477 109.299 108.800 0.037 0.000 2.403 122 G HA2 -0.082 3.879 3.960 0.002 0.000 0.216 122 G HA3 -0.082 3.879 3.960 0.002 0.000 0.216 122 G C 0.215 174.911 174.900 -0.339 0.000 1.154 122 G CA 0.153 45.176 45.100 -0.128 0.000 0.784 122 G HN 0.773 nan 8.290 nan 0.000 0.538 123 W N 1.856 123.161 121.300 0.008 0.000 2.165 123 W HA 0.389 5.050 4.660 0.002 0.000 0.288 123 W C -2.332 174.153 176.519 -0.057 0.000 0.900 123 W CA -2.358 54.980 57.345 -0.011 0.000 1.914 123 W CB 1.191 30.671 29.460 0.034 0.000 2.091 123 W HN -0.054 nan 8.180 nan 0.000 0.399 124 P HA 0.144 nan 4.420 nan 0.000 0.276 124 P C -0.416 176.642 177.300 -0.404 0.000 1.235 124 P CA 0.391 63.205 63.100 -0.478 0.000 0.772 124 P CB 2.045 33.150 31.700 -0.991 0.000 0.871 125 V N 3.313 123.080 119.914 -0.244 0.000 2.540 125 V HA 0.611 4.733 4.120 0.002 0.000 0.302 125 V C 0.323 176.512 176.094 0.158 0.000 1.035 125 V CA -0.872 61.447 62.300 0.032 0.000 0.873 125 V CB 1.724 33.656 31.823 0.180 0.000 0.992 125 V HN 0.701 nan 8.190 nan 0.000 0.428 126 A N 4.082 127.044 122.820 0.237 0.000 2.312 126 A HA 0.841 5.162 4.320 0.002 0.000 0.326 126 A C -0.054 177.644 177.584 0.189 0.000 1.172 126 A CA -0.530 51.703 52.037 0.327 0.000 0.821 126 A CB 1.427 20.636 19.000 0.348 0.000 1.166 126 A HN 1.358 nan 8.150 nan 0.000 0.493 127 V N 0.146 120.139 119.914 0.132 0.000 3.051 127 V HA 0.510 4.632 4.120 0.002 0.000 0.306 127 V C 1.394 177.530 176.094 0.069 0.000 1.083 127 V CA 0.270 62.605 62.300 0.058 0.000 1.104 127 V CB 0.347 32.172 31.823 0.003 0.000 1.027 127 V HN 1.417 nan 8.190 nan 0.000 0.483 128 A N 2.473 125.319 122.820 0.044 0.000 1.978 128 A HA -0.103 4.219 4.320 0.002 0.000 0.220 128 A C 2.125 179.730 177.584 0.035 0.000 1.170 128 A CA 2.245 54.309 52.037 0.046 0.000 0.636 128 A CB -1.029 17.988 19.000 0.029 0.000 0.810 128 A HN 1.593 nan 8.150 nan 0.000 0.448 129 S N -0.543 115.169 115.700 0.021 0.000 2.631 129 S HA 0.558 5.030 4.470 0.002 0.000 0.217 129 S C 0.804 175.421 174.600 0.029 0.000 0.958 129 S CA 0.130 58.338 58.200 0.013 0.000 0.920 129 S CB -0.679 62.519 63.200 -0.005 0.000 0.776 129 S HN 0.814 nan 8.310 nan 0.000 0.517 130 A N 2.534 125.388 122.820 0.057 0.000 2.466 130 A HA 0.189 4.510 4.320 0.002 0.000 0.238 130 A C 0.604 178.245 177.584 0.095 0.000 1.074 130 A CA -0.273 51.816 52.037 0.088 0.000 0.774 130 A CB -0.269 18.809 19.000 0.131 0.000 1.015 130 A HN 0.608 nan 8.150 nan 0.000 0.498 131 H N 0.784 119.861 119.070 0.011 0.000 3.092 131 H HA -0.082 4.475 4.556 0.002 0.000 0.332 131 H C 0.407 175.747 175.328 0.020 0.000 1.029 131 H CA 0.978 57.029 56.048 0.006 0.000 1.376 131 H CB 0.566 30.320 29.762 -0.012 0.000 1.329 131 H HN 0.760 nan 8.280 nan 0.000 0.598 132 D N 4.308 124.548 120.400 -0.267 0.000 2.133 132 D HA -0.163 4.478 4.640 0.002 0.000 0.195 132 D C 2.305 178.658 176.300 0.089 0.000 0.997 132 D CA 1.225 55.178 54.000 -0.079 0.000 0.840 132 D CB -0.091 40.619 40.800 -0.150 0.000 0.947 132 D HN 0.368 nan 8.370 nan 0.000 0.452 133 V N 0.691 120.754 119.914 0.248 0.000 2.515 133 V HA -0.165 3.956 4.120 0.002 0.000 0.250 133 V C 2.570 178.772 176.094 0.180 0.000 1.058 133 V CA 0.858 63.286 62.300 0.215 0.000 1.064 133 V CB -0.220 31.742 31.823 0.232 0.000 0.675 133 V HN 0.067 nan 8.190 nan 0.000 0.461 134 V N -0.339 119.697 119.914 0.203 0.000 2.453 134 V HA -0.174 3.947 4.120 0.002 0.000 0.247 134 V C 2.507 178.771 176.094 0.283 0.000 1.048 134 V CA 1.880 64.278 62.300 0.164 0.000 1.049 134 V CB -0.727 31.130 31.823 0.057 0.000 0.672 134 V HN 0.440 nan 8.190 nan 0.000 0.457 135 R N 0.377 121.001 120.500 0.206 0.000 2.083 135 R HA -0.158 4.184 4.340 0.002 0.000 0.237 135 R C 2.368 178.764 176.300 0.160 0.000 1.137 135 R CA 1.851 58.057 56.100 0.177 0.000 0.951 135 R CB -0.728 29.640 30.300 0.114 0.000 0.851 135 R HN 0.554 nan 8.270 nan 0.000 0.434 136 G N -0.321 108.560 108.800 0.135 0.000 2.402 136 G HA2 -0.244 3.718 3.960 0.002 0.000 0.216 136 G HA3 -0.244 3.718 3.960 0.002 0.000 0.216 136 G C 1.453 176.428 174.900 0.125 0.000 1.162 136 G CA 0.683 45.847 45.100 0.107 0.000 0.777 136 G HN 0.469 nan 8.290 nan 0.000 0.539 137 A N 0.624 123.557 122.820 0.188 0.000 2.070 137 A HA 0.524 4.845 4.320 0.002 0.000 0.220 137 A C 1.792 179.511 177.584 0.226 0.000 1.159 137 A CA 1.320 53.498 52.037 0.235 0.000 0.656 137 A CB -0.514 18.682 19.000 0.326 0.000 0.800 137 A HN 0.837 nan 8.150 nan 0.000 0.453 138 A N -0.899 122.048 122.820 0.211 0.000 2.366 138 A HA 0.447 4.769 4.320 0.002 0.000 0.249 138 A C 1.257 178.808 177.584 -0.055 0.000 1.084 138 A CA 0.169 52.175 52.037 -0.052 0.000 0.794 138 A CB 0.129 19.162 19.000 0.055 0.000 1.034 138 A HN 0.465 nan 8.150 nan 0.000 0.491 139 R N -0.208 120.223 120.500 -0.115 0.000 2.210 139 R HA 0.339 4.681 4.340 0.002 0.000 0.203 139 R C 0.357 176.665 176.300 0.014 0.000 1.010 139 R CA 1.119 57.170 56.100 -0.082 0.000 1.008 139 R CB 0.048 30.239 30.300 -0.181 0.000 0.923 139 R HN 0.872 nan 8.270 nan 0.000 0.469 140 A N -0.087 122.778 122.820 0.075 0.000 2.572 140 A HA 0.598 4.920 4.320 0.002 0.000 0.295 140 A C -1.542 176.159 177.584 0.195 0.000 1.072 140 A CA -0.640 51.461 52.037 0.107 0.000 0.691 140 A CB 2.238 21.298 19.000 0.100 0.000 1.291 140 A HN -0.013 nan 8.150 nan 0.000 0.404 141 V N 1.537 121.583 119.914 0.220 0.000 2.577 141 V HA 0.586 4.708 4.120 0.002 0.000 0.303 141 V C 0.597 176.901 176.094 0.349 0.000 1.042 141 V CA -0.137 62.310 62.300 0.246 0.000 0.872 141 V CB 1.697 33.613 31.823 0.154 0.000 0.998 141 V HN 1.218 nan 8.190 nan 0.000 0.423 142 T N 0.147 114.881 114.554 0.299 0.000 2.860 142 T HA 0.157 4.508 4.350 0.002 0.000 0.299 142 T C 1.288 176.081 174.700 0.156 0.000 1.045 142 T CA 0.456 62.692 62.100 0.227 0.000 1.071 142 T CB 1.276 70.128 68.868 -0.027 0.000 0.985 142 T HN 0.948 nan 8.240 nan 0.000 0.537 143 T N -1.341 113.294 114.554 0.135 0.000 3.035 143 T HA 0.135 4.486 4.350 0.002 0.000 0.259 143 T C 0.976 175.692 174.700 0.027 0.000 1.078 143 T CA 0.368 62.518 62.100 0.083 0.000 1.132 143 T CB -0.613 68.309 68.868 0.091 0.000 0.900 143 T HN 0.918 nan 8.240 nan 0.000 0.480 144 V N 0.506 120.412 119.914 -0.012 0.000 2.539 144 V HA 0.688 4.809 4.120 0.002 0.000 0.292 144 V C -2.790 173.267 176.094 -0.062 0.000 1.045 144 V CA -2.848 59.421 62.300 -0.051 0.000 0.945 144 V CB 1.395 33.159 31.823 -0.098 0.000 0.993 144 V HN 0.047 nan 8.190 nan 0.000 0.464 145 P HA 0.286 nan 4.420 nan 0.000 0.276 145 P C 0.383 177.631 177.300 -0.087 0.000 1.261 145 P CA 0.084 63.153 63.100 -0.053 0.000 0.800 145 P CB 0.685 32.363 31.700 -0.037 0.000 1.066 146 G N -0.749 108.006 108.800 -0.075 0.000 2.265 146 G HA2 0.267 4.228 3.960 0.002 0.000 0.240 146 G HA3 0.267 4.228 3.960 0.002 0.000 0.240 146 G C 1.073 175.906 174.900 -0.111 0.000 1.270 146 G CA 0.448 45.487 45.100 -0.101 0.000 0.901 146 G HN 0.874 nan 8.290 nan 0.000 0.507 147 G N 1.765 110.483 108.800 -0.136 0.000 2.199 147 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 147 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 147 G C 0.810 175.652 174.900 -0.096 0.000 0.982 147 G CA 0.835 45.877 45.100 -0.098 0.000 0.632 147 G HN 0.910 nan 8.290 nan 0.000 0.529 148 D N -0.164 120.107 120.400 -0.215 0.000 2.431 148 D HA 0.448 5.089 4.640 0.002 0.000 0.213 148 D C 1.497 177.394 176.300 -0.670 0.000 1.130 148 D CA 1.071 54.906 54.000 -0.275 0.000 0.834 148 D CB -0.317 40.406 40.800 -0.129 0.000 0.985 148 D HN 1.439 nan 8.370 nan 0.000 0.504 149 G N -0.058 108.231 108.800 -0.852 0.000 2.173 149 G HA2 -0.141 3.821 3.960 0.002 0.000 0.174 149 G HA3 -0.141 3.821 3.960 0.002 0.000 0.174 149 G C 1.093 175.778 174.900 -0.359 0.000 1.025 149 G CA 0.243 44.894 45.100 -0.750 0.000 0.706 149 G HN 0.411 nan 8.290 nan 0.000 0.499 150 A N -0.024 122.623 122.820 -0.290 0.000 1.930 150 A HA 0.210 4.531 4.320 0.002 0.000 0.217 150 A C 2.342 179.759 177.584 -0.278 0.000 1.175 150 A CA 1.930 53.821 52.037 -0.242 0.000 0.627 150 A CB -0.236 18.656 19.000 -0.179 0.000 0.815 150 A HN 0.622 nan 8.150 nan 0.000 0.443 151 I N -0.376 120.057 120.570 -0.229 0.000 2.353 151 I HA -0.108 4.063 4.170 0.002 0.000 0.248 151 I C 2.367 178.355 176.117 -0.214 0.000 1.119 151 I CA 1.410 62.585 61.300 -0.208 0.000 1.417 151 I CB -1.396 36.524 38.000 -0.133 0.000 1.078 151 I HN 0.333 nan 8.210 nan 0.000 0.421 152 R N 1.705 122.096 120.500 -0.182 0.000 2.105 152 R HA -0.207 4.134 4.340 0.002 0.000 0.239 152 R C 2.178 178.349 176.300 -0.215 0.000 1.135 152 R CA 1.861 57.872 56.100 -0.147 0.000 0.967 152 R CB -0.541 29.706 30.300 -0.087 0.000 0.861 152 R HN 0.497 nan 8.270 nan 0.000 0.442 153 E N -0.229 119.791 120.200 -0.300 0.000 2.072 153 E HA -0.151 4.200 4.350 0.002 0.000 0.191 153 E C 1.932 178.061 176.600 -0.785 0.000 0.985 153 E CA 1.481 57.633 56.400 -0.413 0.000 0.801 153 E CB -0.125 29.350 29.700 -0.375 0.000 0.750 153 E HN 0.456 nan 8.360 nan 0.000 0.452 154 I N 1.216 121.270 120.570 -0.860 0.000 2.226 154 I HA -0.271 3.900 4.170 0.002 0.000 0.245 154 I C 2.614 178.475 176.117 -0.427 0.000 1.100 154 I CA 1.047 61.778 61.300 -0.949 0.000 1.374 154 I CB -0.353 37.283 38.000 -0.606 0.000 1.057 154 I HN 0.175 nan 8.210 nan 0.000 0.413 155 A N 0.771 123.426 122.820 -0.276 0.000 1.940 155 A HA -0.265 4.057 4.320 0.002 0.000 0.219 155 A C 2.502 180.037 177.584 -0.082 0.000 1.176 155 A CA 2.391 54.348 52.037 -0.134 0.000 0.631 155 A CB -0.894 18.046 19.000 -0.101 0.000 0.814 155 A HN 0.549 nan 8.150 nan 0.000 0.446 156 S N -1.717 113.918 115.700 -0.108 0.000 2.423 156 S HA -0.163 4.308 4.470 0.002 0.000 0.231 156 S C 1.720 176.397 174.600 0.128 0.000 1.014 156 S CA 1.049 59.245 58.200 -0.006 0.000 0.965 156 S CB -0.627 62.569 63.200 -0.006 0.000 0.785 156 S HN 0.648 nan 8.310 nan 0.000 0.495 157 W N 1.834 123.105 121.300 -0.047 0.000 2.355 157 W HA 0.122 4.784 4.660 0.002 0.000 0.309 157 W C 2.209 178.679 176.519 -0.082 0.000 1.206 157 W CA -0.223 57.084 57.345 -0.063 0.000 1.284 157 W CB -0.999 28.415 29.460 -0.077 0.000 1.145 157 W HN 0.291 nan 8.180 nan 0.000 0.502 158 I N -0.589 120.070 120.570 0.149 0.000 2.333 158 I HA -0.127 4.045 4.170 0.002 0.000 0.246 158 I C 1.928 178.057 176.117 0.020 0.000 1.106 158 I CA 1.365 62.689 61.300 0.040 0.000 1.411 158 I CB -1.380 36.620 38.000 -0.000 0.000 1.082 158 I HN -0.029 nan 8.210 nan 0.000 0.420 159 L N -0.454 120.782 121.223 0.023 0.000 2.766 159 L HA 0.415 4.757 4.340 0.002 0.000 0.242 159 L C 0.815 177.695 176.870 0.018 0.000 1.136 159 L CA 0.062 54.909 54.840 0.011 0.000 0.933 159 L CB 0.205 42.264 42.059 -0.000 0.000 1.241 159 L HN 0.356 nan 8.230 nan 0.000 0.522 160 G N 0.644 109.465 108.800 0.035 0.000 2.746 160 G HA2 -0.169 3.793 3.960 0.002 0.000 0.685 160 G HA3 -0.169 3.793 3.960 0.002 0.000 0.685 160 G C -2.409 172.511 174.900 0.032 0.000 1.350 160 G CA -0.649 44.472 45.100 0.036 0.000 0.837 160 G HN -0.055 nan 8.290 nan 0.000 0.564 161 P HA 0.022 nan 4.420 nan 0.000 0.218 161 P C 1.685 178.993 177.300 0.015 0.000 1.148 161 P CA 1.880 64.997 63.100 0.027 0.000 0.822 161 P CB 0.126 31.843 31.700 0.028 0.000 0.784 162 S N -1.356 114.352 115.700 0.012 0.000 2.575 162 S HA 0.178 4.650 4.470 0.002 0.000 0.215 162 S C 0.770 175.372 174.600 0.004 0.000 0.966 162 S CA -0.106 58.099 58.200 0.007 0.000 0.911 162 S CB -0.719 62.485 63.200 0.007 0.000 0.780 162 S HN 0.062 nan 8.310 nan 0.000 0.514 163 L N 1.656 122.881 121.223 0.004 0.000 3.843 163 L HA -0.222 4.119 4.340 0.002 0.000 0.411 163 L C -0.228 176.643 176.870 0.001 0.000 1.205 163 L CA 0.463 55.303 54.840 -0.001 0.000 0.945 163 L CB -1.834 40.221 42.059 -0.006 0.000 1.929 163 L HN 0.426 nan 8.230 nan 0.000 0.934 164 D N 0.000 120.402 120.400 0.003 0.000 6.856 164 D HA 0.000 4.641 4.640 0.002 0.000 0.175 164 D CA 0.000 54.002 54.000 0.003 0.000 0.868 164 D CB 0.000 40.802 40.800 0.003 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683