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 3jw0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRIHKELN DLARDPPAQC SAGPVGDDMF HWQATIMGPN DSPYQGGVFF DATA SEQUENCE LTIHFPTDYP FKPPKVAFTT RIYHPNINSN GSISLDILRS QWSPALKISK DATA SEQUENCE VLLSICSLLC DPNPDDPLVP EIARIYKTDR EKYNRIAREW TQKYAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.537 177.584 -0.079 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.044 19.000 0.074 0.000 0.831 3 S N 1.332 116.987 115.700 -0.075 0.000 2.349 3 S HA -0.135 4.336 4.470 0.002 0.000 0.216 3 S C 1.816 176.317 174.600 -0.165 0.000 1.033 3 S CA 1.584 59.674 58.200 -0.184 0.000 1.021 3 S CB -0.528 62.668 63.200 -0.007 0.000 0.968 3 S HN 0.541 nan 8.310 nan 0.000 0.426 4 K N 0.832 121.249 120.400 0.028 0.000 2.127 4 K HA -0.163 4.158 4.320 0.002 0.000 0.208 4 K C 2.374 178.993 176.600 0.033 0.000 1.047 4 K CA 1.414 57.761 56.287 0.100 0.000 0.927 4 K CB -0.204 32.341 32.500 0.075 0.000 0.716 4 K HN 0.072 nan 8.250 nan 0.000 0.450 5 R N 1.707 122.201 120.500 -0.010 0.000 2.091 5 R HA -0.073 4.268 4.340 0.002 0.000 0.238 5 R C 1.838 178.123 176.300 -0.025 0.000 1.136 5 R CA 1.427 57.538 56.100 0.019 0.000 0.959 5 R CB -0.469 29.866 30.300 0.058 0.000 0.856 5 R HN 0.220 nan 8.270 nan 0.000 0.437 6 I N -0.739 119.703 120.570 -0.213 0.000 2.233 6 I HA -0.214 3.957 4.170 0.002 0.000 0.243 6 I C 1.958 177.983 176.117 -0.152 0.000 1.093 6 I CA 1.515 62.588 61.300 -0.379 0.000 1.380 6 I CB -0.459 37.080 38.000 -0.768 0.000 1.067 6 I HN 0.319 nan 8.210 nan 0.000 0.413 7 H N 0.764 119.809 119.070 -0.041 0.000 2.251 7 H HA -0.246 4.311 4.556 0.002 0.000 0.294 7 H C 2.306 177.652 175.328 0.029 0.000 1.078 7 H CA 2.062 58.108 56.048 -0.003 0.000 1.246 7 H CB -0.171 29.574 29.762 -0.030 0.000 1.358 7 H HN 0.125 nan 8.280 nan 0.000 0.488 8 K N 0.784 121.280 120.400 0.160 0.000 2.077 8 K HA -0.313 4.008 4.320 0.002 0.000 0.213 8 K C 2.222 178.888 176.600 0.109 0.000 1.051 8 K CA 2.152 58.504 56.287 0.107 0.000 0.929 8 K CB -0.113 32.437 32.500 0.082 0.000 0.715 8 K HN 0.332 nan 8.250 nan 0.000 0.451 9 E N 0.000 120.272 120.200 0.120 0.000 2.204 9 E HA -0.193 4.158 4.350 0.002 0.000 0.195 9 E C 1.927 178.662 176.600 0.226 0.000 0.990 9 E CA 0.767 57.261 56.400 0.158 0.000 0.821 9 E CB -0.008 29.783 29.700 0.151 0.000 0.750 9 E HN 0.258 nan 8.360 nan 0.000 0.477 10 L N 1.516 122.889 121.223 0.249 0.000 2.005 10 L HA -0.148 4.193 4.340 0.002 0.000 0.207 10 L C 1.540 178.458 176.870 0.079 0.000 1.072 10 L CA 1.786 56.745 54.840 0.198 0.000 0.744 10 L CB -0.706 41.411 42.059 0.096 0.000 0.895 10 L HN 0.135 nan 8.230 nan 0.000 0.433 11 N N -0.107 118.635 118.700 0.070 0.000 2.223 11 N HA -0.182 4.559 4.740 0.002 0.000 0.185 11 N C 1.353 176.892 175.510 0.049 0.000 1.016 11 N CA 1.423 54.497 53.050 0.039 0.000 0.863 11 N CB -0.566 37.943 38.487 0.036 0.000 0.983 11 N HN 0.435 nan 8.380 nan 0.000 0.429 12 D N 0.728 121.173 120.400 0.074 0.000 2.264 12 D HA -0.015 4.626 4.640 0.002 0.000 0.208 12 D C 2.025 178.370 176.300 0.075 0.000 0.966 12 D CA 0.276 54.320 54.000 0.072 0.000 0.864 12 D CB 0.048 40.899 40.800 0.086 0.000 0.933 12 D HN 0.283 nan 8.370 nan 0.000 0.499 13 L N 0.260 121.535 121.223 0.087 0.000 2.162 13 L HA 0.010 4.351 4.340 0.002 0.000 0.205 13 L C 2.366 179.261 176.870 0.042 0.000 1.086 13 L CA 0.600 55.489 54.840 0.081 0.000 0.778 13 L CB -0.157 41.964 42.059 0.103 0.000 0.928 13 L HN -0.060 nan 8.230 nan 0.000 0.446 14 A N -0.096 122.738 122.820 0.023 0.000 2.067 14 A HA -0.138 4.183 4.320 0.002 0.000 0.219 14 A C 2.315 179.906 177.584 0.012 0.000 1.158 14 A CA 1.150 53.190 52.037 0.005 0.000 0.661 14 A CB -0.287 18.708 19.000 -0.009 0.000 0.801 14 A HN 0.334 nan 8.150 nan 0.000 0.452 15 R N -0.369 120.144 120.500 0.022 0.000 2.105 15 R HA 0.037 4.378 4.340 0.002 0.000 0.214 15 R C -0.644 175.670 176.300 0.024 0.000 1.091 15 R CA 1.109 57.222 56.100 0.020 0.000 1.007 15 R CB 0.153 30.467 30.300 0.023 0.000 0.912 15 R HN 0.646 nan 8.270 nan 0.000 0.450 16 D N 0.085 120.504 120.400 0.032 0.000 2.381 16 D HA 0.234 4.875 4.640 0.002 0.000 0.245 16 D C -2.794 173.533 176.300 0.044 0.000 1.297 16 D CA -2.074 51.947 54.000 0.034 0.000 0.931 16 D CB 1.239 42.059 40.800 0.034 0.000 1.334 16 D HN -0.179 nan 8.370 nan 0.000 0.535 17 P HA 0.269 nan 4.420 nan 0.000 0.272 17 P C -2.370 174.964 177.300 0.057 0.000 1.240 17 P CA -1.023 62.108 63.100 0.051 0.000 0.791 17 P CB -0.032 31.692 31.700 0.041 0.000 0.978 18 P HA 0.219 nan 4.420 nan 0.000 0.287 18 P C -0.720 176.619 177.300 0.065 0.000 1.307 18 P CA -0.294 62.847 63.100 0.069 0.000 0.777 18 P CB 0.531 32.281 31.700 0.083 0.000 0.883 19 A N 4.190 127.046 122.820 0.060 0.000 2.565 19 A HA 0.020 4.341 4.320 0.002 0.000 0.237 19 A C 0.925 178.550 177.584 0.068 0.000 1.053 19 A CA 0.521 52.593 52.037 0.059 0.000 0.755 19 A CB -0.279 18.754 19.000 0.055 0.000 0.980 19 A HN 0.589 nan 8.150 nan 0.000 0.506 20 Q N -2.527 117.316 119.800 0.072 0.000 2.342 20 Q HA -0.190 4.151 4.340 0.002 0.000 0.196 20 Q C -0.021 176.034 176.000 0.092 0.000 0.629 20 Q CA 1.500 57.354 55.803 0.085 0.000 1.365 20 Q CB -3.032 25.761 28.738 0.092 0.000 1.406 20 Q HN 1.973 nan 8.270 nan 0.000 0.840 21 C N -1.444 117.905 119.300 0.083 0.000 2.811 21 C HA 0.894 5.355 4.460 0.002 0.000 0.352 21 C C 0.091 175.127 174.990 0.077 0.000 1.098 21 C CA -0.186 58.882 59.018 0.084 0.000 1.295 21 C CB 2.073 29.861 27.740 0.081 0.000 1.758 21 C HN 0.477 nan 8.230 nan 0.000 0.488 22 S N 2.272 118.017 115.700 0.075 0.000 2.566 22 S HA 0.983 5.454 4.470 0.002 0.000 0.298 22 S C -0.602 174.039 174.600 0.068 0.000 1.083 22 S CA 0.044 58.279 58.200 0.058 0.000 0.978 22 S CB 1.829 65.052 63.200 0.038 0.000 1.073 22 S HN 2.655 nan 8.310 nan 0.000 0.491 23 A N 0.676 123.530 122.820 0.058 0.000 2.530 23 A HA 0.844 5.165 4.320 0.002 0.000 0.297 23 A C -0.251 177.311 177.584 -0.036 0.000 1.059 23 A CA -0.197 51.898 52.037 0.098 0.000 0.782 23 A CB 0.801 19.941 19.000 0.233 0.000 1.301 23 A HN 1.904 nan 8.150 nan 0.000 0.394 24 G N 1.500 110.188 108.800 -0.187 0.000 2.623 24 G HA2 0.823 4.784 3.960 0.002 0.000 0.290 24 G HA3 0.823 4.784 3.960 0.002 0.000 0.290 24 G C -3.464 171.050 174.900 -0.643 0.000 1.437 24 G CA -1.067 43.621 45.100 -0.687 0.000 0.798 24 G HN 0.553 nan 8.290 nan 0.000 0.488 25 P HA 0.422 nan 4.420 nan 0.000 0.275 25 P C -0.496 176.680 177.300 -0.206 0.000 1.227 25 P CA -0.192 62.627 63.100 -0.469 0.000 0.781 25 P CB 1.953 33.373 31.700 -0.467 0.000 0.906 26 V N 2.290 122.166 119.914 -0.065 0.000 2.667 26 V HA 0.684 4.805 4.120 0.002 0.000 0.308 26 V C 0.892 176.973 176.094 -0.023 0.000 1.048 26 V CA 0.651 62.916 62.300 -0.058 0.000 0.928 26 V CB 0.787 32.580 31.823 -0.050 0.000 1.004 26 V HN 1.116 nan 8.190 nan 0.000 0.444 27 G N 3.621 112.402 108.800 -0.032 0.000 2.698 27 G HA2 -0.184 3.777 3.960 0.002 0.000 0.233 27 G HA3 -0.184 3.777 3.960 0.002 0.000 0.233 27 G C 0.127 175.026 174.900 -0.003 0.000 1.352 27 G CA 0.290 45.383 45.100 -0.012 0.000 0.879 27 G HN 0.643 nan 8.290 nan 0.000 0.567 28 D N 0.233 120.644 120.400 0.018 0.000 2.216 28 D HA 0.014 4.655 4.640 0.002 0.000 0.208 28 D C 1.128 177.462 176.300 0.058 0.000 0.960 28 D CA 0.687 54.703 54.000 0.027 0.000 0.861 28 D CB -0.226 40.593 40.800 0.031 0.000 0.985 28 D HN 0.540 nan 8.370 nan 0.000 0.493 29 D N 0.954 121.414 120.400 0.099 0.000 2.658 29 D HA -0.140 4.501 4.640 0.002 0.000 0.230 29 D C 0.794 177.186 176.300 0.152 0.000 1.118 29 D CA 0.320 54.420 54.000 0.167 0.000 0.848 29 D CB 0.726 41.679 40.800 0.255 0.000 1.160 29 D HN -0.117 nan 8.370 nan 0.000 0.497 30 M N 4.030 123.676 119.600 0.077 0.000 2.428 30 M HA 0.038 4.519 4.480 0.002 0.000 0.239 30 M C 0.510 176.664 176.300 -0.243 0.000 1.121 30 M CA 0.070 55.333 55.300 -0.062 0.000 1.019 30 M CB -0.246 32.173 32.600 -0.301 0.000 1.485 30 M HN 0.347 nan 8.290 nan 0.000 0.484 31 F N -1.142 118.810 119.950 0.002 0.000 2.653 31 F HA 0.188 4.716 4.527 0.001 0.000 0.304 31 F C 0.381 176.067 175.800 -0.190 0.000 1.092 31 F CA 0.002 57.923 58.000 -0.132 0.000 1.279 31 F CB 0.290 39.175 39.000 -0.192 0.000 1.044 31 F HN 0.071 nan 8.300 nan 0.000 0.564 32 H N -0.918 118.372 119.070 0.367 0.000 3.036 32 H HA 0.144 4.701 4.556 0.002 0.000 0.295 32 H C -1.054 174.543 175.328 0.448 0.000 1.124 32 H CA -0.911 55.300 56.048 0.271 0.000 1.507 32 H CB 0.359 30.164 29.762 0.072 0.000 1.591 32 H HN -0.036 nan 8.280 nan 0.000 0.510 33 W N 2.088 123.512 121.300 0.208 0.000 2.594 33 W HA 0.468 5.128 4.660 0.001 0.000 0.365 33 W C 0.222 176.786 176.519 0.074 0.000 1.196 33 W CA -0.764 56.657 57.345 0.127 0.000 1.258 33 W CB 0.824 30.388 29.460 0.174 0.000 1.405 33 W HN 0.442 nan 8.180 nan 0.000 0.640 34 Q N 0.763 120.723 119.800 0.266 0.000 2.315 34 Q HA 0.821 5.162 4.340 0.002 0.000 0.273 34 Q C -1.497 174.568 176.000 0.108 0.000 1.053 34 Q CA -0.960 54.921 55.803 0.131 0.000 0.817 34 Q CB 2.339 31.098 28.738 0.035 0.000 1.326 34 Q HN 0.433 nan 8.270 nan 0.000 0.423 35 A N 1.574 124.448 122.820 0.089 0.000 2.386 35 A HA 0.929 5.250 4.320 0.002 0.000 0.308 35 A C -0.632 177.009 177.584 0.095 0.000 1.128 35 A CA -0.515 51.571 52.037 0.083 0.000 0.789 35 A CB 2.003 21.048 19.000 0.075 0.000 1.325 35 A HN 0.828 nan 8.150 nan 0.000 0.437 36 T N -0.714 113.910 114.554 0.116 0.000 2.876 36 T HA 0.756 5.107 4.350 0.002 0.000 0.289 36 T C -0.620 174.157 174.700 0.128 0.000 1.014 36 T CA -0.292 61.923 62.100 0.192 0.000 0.986 36 T CB 0.926 69.933 68.868 0.232 0.000 1.021 36 T HN 0.478 nan 8.240 nan 0.000 0.458 37 I N 2.285 122.941 120.570 0.143 0.000 2.619 37 I HA 0.388 4.559 4.170 0.002 0.000 0.292 37 I C -0.392 175.869 176.117 0.240 0.000 1.100 37 I CA -1.127 60.263 61.300 0.150 0.000 1.043 37 I CB 2.392 40.455 38.000 0.105 0.000 1.239 37 I HN 0.471 nan 8.210 nan 0.000 0.420 38 M N 3.888 123.610 119.600 0.204 0.000 2.209 38 M HA 0.361 4.842 4.480 0.002 0.000 0.355 38 M C 0.651 177.120 176.300 0.280 0.000 1.171 38 M CA -0.529 54.906 55.300 0.224 0.000 1.069 38 M CB 1.472 34.162 32.600 0.149 0.000 1.622 38 M HN 0.714 nan 8.290 nan 0.000 0.459 39 G N 4.130 113.168 108.800 0.396 0.000 2.138 39 G HA2 0.153 4.114 3.960 0.002 0.000 0.256 39 G HA3 0.153 4.114 3.960 0.002 0.000 0.256 39 G C -2.633 172.445 174.900 0.297 0.000 1.141 39 G CA -0.734 44.636 45.100 0.451 0.000 0.967 39 G HN 0.371 nan 8.290 nan 0.000 0.435 40 P HA -0.093 nan 4.420 nan 0.000 0.263 40 P C 0.411 177.817 177.300 0.176 0.000 1.168 40 P CA 0.269 63.486 63.100 0.195 0.000 0.759 40 P CB 0.453 32.269 31.700 0.193 0.000 0.782 41 N N 2.694 121.472 118.700 0.131 0.000 2.458 41 N HA -0.039 4.702 4.740 0.002 0.000 0.258 41 N C -0.111 175.456 175.510 0.094 0.000 1.219 41 N CA 0.386 53.499 53.050 0.106 0.000 0.902 41 N CB -0.140 38.397 38.487 0.082 0.000 1.076 41 N HN 0.476 nan 8.380 nan 0.000 0.455 42 D N -0.081 120.367 120.400 0.080 0.000 2.800 42 D HA -0.165 4.476 4.640 0.002 0.000 0.232 42 D C -0.688 175.651 176.300 0.065 0.000 1.137 42 D CA 0.760 54.797 54.000 0.061 0.000 0.718 42 D CB -1.322 39.509 40.800 0.051 0.000 1.084 42 D HN 0.497 nan 8.370 nan 0.000 0.432 43 S N -1.282 114.464 115.700 0.077 0.000 2.677 43 S HA 0.689 5.160 4.470 0.002 0.000 0.304 43 S C -1.861 172.713 174.600 -0.043 0.000 1.108 43 S CA -1.074 57.161 58.200 0.059 0.000 0.944 43 S CB 3.214 66.516 63.200 0.171 0.000 1.127 43 S HN -0.226 nan 8.310 nan 0.000 0.511 44 P HA -0.027 nan 4.420 nan 0.000 0.230 44 P C 0.224 177.353 177.300 -0.284 0.000 1.158 44 P CA 0.983 63.887 63.100 -0.326 0.000 0.769 44 P CB -0.357 31.044 31.700 -0.499 0.000 0.807 45 Y N -0.301 120.092 120.300 0.155 0.000 2.537 45 Y HA 0.243 4.794 4.550 0.002 0.000 0.303 45 Y C 1.477 177.514 175.900 0.229 0.000 1.176 45 Y CA -0.798 57.460 58.100 0.263 0.000 1.273 45 Y CB -0.591 38.066 38.460 0.330 0.000 1.110 45 Y HN 0.004 nan 8.280 nan 0.000 0.518 46 Q N 0.568 120.495 119.800 0.211 0.000 2.315 46 Q HA 0.246 4.587 4.340 0.002 0.000 0.289 46 Q C 1.428 177.508 176.000 0.134 0.000 1.044 46 Q CA 1.491 57.388 55.803 0.157 0.000 0.920 46 Q CB 0.465 29.257 28.738 0.089 0.000 1.214 46 Q HN 0.684 nan 8.270 nan 0.000 0.392 47 G N 2.216 111.083 108.800 0.112 0.000 2.347 47 G HA2 -0.301 3.660 3.960 0.002 0.000 0.247 47 G HA3 -0.301 3.660 3.960 0.002 0.000 0.247 47 G C 0.441 175.362 174.900 0.035 0.000 1.037 47 G CA 0.014 45.154 45.100 0.066 0.000 0.622 47 G HN 1.011 nan 8.290 nan 0.000 0.521 48 G N -1.010 107.820 108.800 0.050 0.000 2.634 48 G HA2 0.578 4.539 3.960 0.002 0.000 0.255 48 G HA3 0.578 4.539 3.960 0.002 0.000 0.255 48 G C -0.547 174.241 174.900 -0.186 0.000 1.205 48 G CA 0.431 45.445 45.100 -0.143 0.000 0.884 48 G HN 1.180 nan 8.290 nan 0.000 0.549 49 V N 0.651 120.277 119.914 -0.481 0.000 2.577 49 V HA 0.345 4.466 4.120 0.002 0.000 0.294 49 V C -1.075 174.612 176.094 -0.678 0.000 1.052 49 V CA -0.559 61.552 62.300 -0.315 0.000 0.891 49 V CB 1.056 32.795 31.823 -0.140 0.000 1.017 49 V HN 0.580 nan 8.190 nan 0.000 0.436 50 F N 3.964 123.803 119.950 -0.185 0.000 2.425 50 F HA 0.699 5.227 4.527 0.002 0.000 0.331 50 F C 0.042 175.686 175.800 -0.261 0.000 1.085 50 F CA -0.656 57.188 58.000 -0.260 0.000 1.028 50 F CB 1.256 40.314 39.000 0.096 0.000 1.177 50 F HN 0.282 nan 8.300 nan 0.000 0.487 51 F N 2.372 122.384 119.950 0.103 0.000 2.450 51 F HA 0.659 5.187 4.527 0.002 0.000 0.332 51 F C -0.624 175.100 175.800 -0.127 0.000 1.093 51 F CA -1.130 56.862 58.000 -0.013 0.000 1.003 51 F CB 1.463 40.471 39.000 0.013 0.000 1.151 51 F HN 0.085 nan 8.300 nan 0.000 0.474 52 L N 1.343 122.586 121.223 0.033 0.000 2.371 52 L HA 0.586 4.927 4.340 0.002 0.000 0.262 52 L C -0.207 176.663 176.870 0.000 0.000 1.006 52 L CA -0.572 54.202 54.840 -0.110 0.000 0.818 52 L CB 2.622 44.511 42.059 -0.282 0.000 1.354 52 L HN 0.654 nan 8.230 nan 0.000 0.415 53 T N -0.627 113.930 114.554 0.004 0.000 2.859 53 T HA 0.813 5.164 4.350 0.002 0.000 0.281 53 T C -0.306 174.411 174.700 0.028 0.000 1.005 53 T CA -0.427 61.703 62.100 0.050 0.000 1.025 53 T CB 1.120 70.025 68.868 0.061 0.000 0.977 53 T HN 0.358 nan 8.240 nan 0.000 0.458 54 I N 2.573 123.184 120.570 0.069 0.000 2.521 54 I HA 0.225 4.396 4.170 0.002 0.000 0.277 54 I C -0.209 175.885 176.117 -0.039 0.000 1.054 54 I CA -0.676 60.578 61.300 -0.076 0.000 1.117 54 I CB 1.064 38.996 38.000 -0.113 0.000 1.217 54 I HN 0.799 nan 8.210 nan 0.000 0.469 55 H N 6.401 125.365 119.070 -0.178 0.000 2.552 55 H HA 0.412 4.969 4.556 0.001 0.000 0.311 55 H C -1.223 173.909 175.328 -0.327 0.000 1.071 55 H CA -0.692 55.286 56.048 -0.116 0.000 1.307 55 H CB 0.861 30.639 29.762 0.027 0.000 1.416 55 H HN 0.323 nan 8.280 nan 0.000 0.464 56 F N 7.519 127.447 119.950 -0.037 0.000 2.411 56 F HA 0.237 4.765 4.527 0.002 0.000 0.355 56 F C -1.790 173.955 175.800 -0.092 0.000 1.117 56 F CA -2.244 55.618 58.000 -0.231 0.000 1.139 56 F CB 0.963 39.731 39.000 -0.386 0.000 1.120 56 F HN 0.513 nan 8.300 nan 0.000 0.493 57 P HA 0.065 nan 4.420 nan 0.000 0.274 57 P C 0.557 177.849 177.300 -0.013 0.000 1.237 57 P CA -0.264 62.741 63.100 -0.159 0.000 0.793 57 P CB 0.888 32.474 31.700 -0.190 0.000 0.977 58 T N -3.490 110.978 114.554 -0.144 0.000 3.155 58 T HA -0.060 4.291 4.350 0.002 0.000 0.264 58 T C 0.676 175.369 174.700 -0.012 0.000 1.160 58 T CA 0.891 62.912 62.100 -0.131 0.000 1.075 58 T CB -0.719 68.021 68.868 -0.212 0.000 0.921 58 T HN 0.233 nan 8.240 nan 0.000 0.533 59 D N 0.179 120.581 120.400 0.003 0.000 2.388 59 D HA 0.205 4.846 4.640 0.002 0.000 0.221 59 D C -0.405 175.894 176.300 -0.002 0.000 1.133 59 D CA -0.460 53.547 54.000 0.011 0.000 0.831 59 D CB -0.191 40.634 40.800 0.042 0.000 0.962 59 D HN 0.512 nan 8.370 nan 0.000 0.502 60 Y N 1.927 122.180 120.300 -0.078 0.000 2.336 60 Y HA 0.244 4.795 4.550 0.001 0.000 0.331 60 Y C -1.568 174.195 175.900 -0.229 0.000 1.211 60 Y CA -1.602 56.467 58.100 -0.052 0.000 1.346 60 Y CB 1.212 39.722 38.460 0.083 0.000 1.271 60 Y HN -0.085 nan 8.280 nan 0.000 0.538 61 P HA 0.096 nan 4.420 nan 0.000 0.263 61 P C 0.604 177.919 177.300 0.026 0.000 1.448 61 P CA 0.464 62.969 63.100 -0.992 0.000 0.983 61 P CB -0.281 30.665 31.700 -1.257 0.000 1.481 62 F N 0.617 120.583 119.950 0.027 0.000 2.365 62 F HA -0.040 4.488 4.527 0.001 0.000 0.300 62 F C 1.282 177.191 175.800 0.181 0.000 1.090 62 F CA 0.326 58.390 58.000 0.108 0.000 1.408 62 F CB 0.063 39.092 39.000 0.048 0.000 1.060 62 F HN -0.155 nan 8.300 nan 0.000 0.534 63 K N 1.059 121.602 120.400 0.238 0.000 2.259 63 K HA 0.342 4.663 4.320 0.002 0.000 0.252 63 K C -2.630 173.736 176.600 -0.390 0.000 0.936 63 K CA -2.256 54.036 56.287 0.010 0.000 0.810 63 K CB 1.461 33.949 32.500 -0.019 0.000 1.143 63 K HN -0.231 nan 8.250 nan 0.000 0.427 64 P HA 0.143 nan 4.420 nan 0.000 0.272 64 P C -2.476 174.328 177.300 -0.826 0.000 1.230 64 P CA -1.135 61.004 63.100 -1.601 0.000 0.788 64 P CB -0.148 30.924 31.700 -1.046 0.000 0.949 65 P HA 0.214 nan 4.420 nan 0.000 0.278 65 P C -0.565 176.411 177.300 -0.541 0.000 1.238 65 P CA -0.218 62.441 63.100 -0.736 0.000 0.794 65 P CB 0.849 31.872 31.700 -1.128 0.000 0.955 66 K N 1.435 121.575 120.400 -0.433 0.000 2.285 66 K HA 0.390 4.712 4.320 0.002 0.000 0.286 66 K C -0.519 175.951 176.600 -0.217 0.000 1.072 66 K CA -0.617 55.507 56.287 -0.271 0.000 0.913 66 K CB 0.791 33.167 32.500 -0.206 0.000 1.067 66 K HN 0.242 nan 8.250 nan 0.000 0.479 67 V N 2.295 122.108 119.914 -0.170 0.000 2.448 67 V HA 0.692 4.813 4.120 0.002 0.000 0.295 67 V C -0.406 175.665 176.094 -0.037 0.000 1.025 67 V CA -0.805 61.424 62.300 -0.118 0.000 0.859 67 V CB 1.428 33.177 31.823 -0.124 0.000 0.988 67 V HN 0.903 nan 8.190 nan 0.000 0.431 68 A N 3.815 126.629 122.820 -0.010 0.000 2.539 68 A HA 0.870 5.191 4.320 0.002 0.000 0.296 68 A C -1.326 176.298 177.584 0.067 0.000 1.073 68 A CA -0.524 51.550 52.037 0.063 0.000 0.700 68 A CB 1.308 20.342 19.000 0.058 0.000 1.296 68 A HN 0.590 nan 8.150 nan 0.000 0.405 69 F N 1.133 121.080 119.950 -0.004 0.000 2.410 69 F HA 0.347 4.876 4.527 0.002 0.000 0.348 69 F C 1.938 177.772 175.800 0.057 0.000 1.106 69 F CA 1.032 59.048 58.000 0.027 0.000 1.163 69 F CB 2.070 41.060 39.000 -0.017 0.000 1.129 69 F HN 0.747 nan 8.300 nan 0.000 0.516 70 T N -2.268 112.407 114.554 0.202 0.000 3.039 70 T HA 0.046 4.397 4.350 0.002 0.000 0.250 70 T C 0.731 175.549 174.700 0.197 0.000 1.052 70 T CA 0.147 62.354 62.100 0.177 0.000 1.125 70 T CB -0.247 68.725 68.868 0.173 0.000 0.908 70 T HN 0.396 nan 8.240 nan 0.000 0.473 71 T N 4.084 118.793 114.554 0.259 0.000 2.761 71 T HA 0.341 4.692 4.350 0.002 0.000 0.296 71 T C 0.142 175.013 174.700 0.285 0.000 0.934 71 T CA -0.726 61.509 62.100 0.225 0.000 1.091 71 T CB 0.583 69.543 68.868 0.153 0.000 0.896 71 T HN 0.164 nan 8.240 nan 0.000 0.515 72 R N 2.732 123.281 120.500 0.080 0.000 2.537 72 R HA 0.227 4.568 4.340 0.002 0.000 0.281 72 R C -0.201 176.311 176.300 0.353 0.000 0.988 72 R CA 0.213 56.294 56.100 -0.031 0.000 1.077 72 R CB -0.121 29.673 30.300 -0.843 0.000 0.932 72 R HN 0.669 nan 8.270 nan 0.000 0.409 73 I N 2.376 123.197 120.570 0.420 0.000 2.722 73 I HA 0.161 4.332 4.170 0.002 0.000 0.295 73 I C -1.412 174.940 176.117 0.392 0.000 1.161 73 I CA -1.125 60.443 61.300 0.447 0.000 1.032 73 I CB 2.039 39.944 38.000 -0.158 0.000 1.244 73 I HN 0.529 nan 8.210 nan 0.000 0.421 74 Y N 7.617 127.990 120.300 0.121 0.000 2.595 74 Y HA 0.442 4.993 4.550 0.002 0.000 0.336 74 Y C -0.794 175.030 175.900 -0.127 0.000 0.996 74 Y CA 0.068 57.886 58.100 -0.470 0.000 1.260 74 Y CB -0.065 37.635 38.460 -1.266 0.000 1.108 74 Y HN 0.503 nan 8.280 nan 0.000 0.509 75 H N 6.108 124.975 119.070 -0.338 0.000 2.985 75 H HA 0.366 4.923 4.556 0.002 0.000 0.360 75 H C -2.510 172.648 175.328 -0.284 0.000 1.221 75 H CA -2.389 53.543 56.048 -0.192 0.000 1.121 75 H CB 2.906 32.504 29.762 -0.274 0.000 1.854 75 H HN 0.279 nan 8.280 nan 0.000 0.551 76 P HA 0.044 nan 4.420 nan 0.000 0.224 76 P C -0.142 177.191 177.300 0.056 0.000 1.157 76 P CA 0.983 64.056 63.100 -0.045 0.000 0.799 76 P CB 0.470 32.045 31.700 -0.209 0.000 0.809 77 N N -0.974 117.856 118.700 0.217 0.000 2.234 77 N HA 0.215 4.956 4.740 0.002 0.000 0.227 77 N C -0.268 175.111 175.510 -0.218 0.000 1.151 77 N CA 0.082 53.093 53.050 -0.065 0.000 0.865 77 N CB 0.235 38.669 38.487 -0.087 0.000 1.066 77 N HN 0.119 nan 8.380 nan 0.000 0.515 78 I N 1.034 121.458 120.570 -0.243 0.000 2.468 78 I HA 0.258 4.429 4.170 0.002 0.000 0.285 78 I C -0.679 175.332 176.117 -0.177 0.000 1.039 78 I CA -1.085 60.032 61.300 -0.305 0.000 1.074 78 I CB 1.435 39.074 38.000 -0.602 0.000 1.228 78 I HN 0.067 nan 8.210 nan 0.000 0.436 79 N N 3.248 121.885 118.700 -0.106 0.000 2.514 79 N HA 0.189 4.930 4.740 0.002 0.000 0.299 79 N C 1.037 176.544 175.510 -0.006 0.000 1.292 79 N CA -0.280 52.741 53.050 -0.048 0.000 0.963 79 N CB 0.142 38.611 38.487 -0.029 0.000 1.124 79 N HN 0.495 nan 8.380 nan 0.000 0.580 80 S N -1.301 114.415 115.700 0.027 0.000 2.399 80 S HA -0.128 4.343 4.470 0.002 0.000 0.231 80 S C 1.078 175.690 174.600 0.021 0.000 1.022 80 S CA 0.685 58.908 58.200 0.038 0.000 0.983 80 S CB -0.693 62.528 63.200 0.036 0.000 0.803 80 S HN 0.566 nan 8.310 nan 0.000 0.480 81 N N 1.784 120.496 118.700 0.019 0.000 2.409 81 N HA 0.113 4.854 4.740 0.002 0.000 0.179 81 N C 1.423 176.964 175.510 0.051 0.000 1.032 81 N CA 1.028 54.094 53.050 0.026 0.000 0.898 81 N CB -0.363 38.135 38.487 0.019 0.000 0.971 81 N HN 0.728 nan 8.380 nan 0.000 0.441 82 G N 0.025 108.853 108.800 0.048 0.000 2.148 82 G HA2 -0.234 3.727 3.960 0.002 0.000 0.203 82 G HA3 -0.234 3.727 3.960 0.002 0.000 0.203 82 G C -0.287 174.659 174.900 0.077 0.000 0.993 82 G CA -0.092 45.068 45.100 0.101 0.000 0.661 82 G HN 0.263 nan 8.290 nan 0.000 0.518 83 S N 0.416 116.127 115.700 0.018 0.000 2.498 83 S HA 0.469 4.940 4.470 0.002 0.000 0.281 83 S C 0.714 175.294 174.600 -0.033 0.000 1.265 83 S CA 0.120 58.320 58.200 0.000 0.000 1.071 83 S CB 0.685 63.877 63.200 -0.013 0.000 0.894 83 S HN 0.380 nan 8.310 nan 0.000 0.491 84 I N 2.706 123.264 120.570 -0.019 0.000 2.315 84 I HA 0.154 4.325 4.170 0.002 0.000 0.291 84 I C 0.608 176.688 176.117 -0.061 0.000 1.006 84 I CA -0.195 61.070 61.300 -0.058 0.000 1.265 84 I CB 1.451 39.449 38.000 -0.002 0.000 1.387 84 I HN 0.437 nan 8.210 nan 0.000 0.475 85 S N 7.295 122.945 115.700 -0.085 0.000 3.363 85 S HA 0.385 4.856 4.470 0.002 0.000 0.267 85 S C -0.552 174.020 174.600 -0.047 0.000 1.288 85 S CA -0.449 57.717 58.200 -0.057 0.000 0.948 85 S CB -0.507 62.660 63.200 -0.055 0.000 1.397 85 S HN 0.348 nan 8.310 nan 0.000 0.493 86 L N 3.961 125.166 121.223 -0.029 0.000 2.365 86 L HA 0.519 4.860 4.340 0.002 0.000 0.273 86 L C 0.878 177.755 176.870 0.011 0.000 1.000 86 L CA -0.452 54.382 54.840 -0.010 0.000 0.819 86 L CB 1.657 43.715 42.059 -0.002 0.000 1.284 86 L HN 0.459 nan 8.230 nan 0.000 0.418 87 D N 3.460 123.873 120.400 0.022 0.000 2.117 87 D HA -0.218 4.423 4.640 0.002 0.000 0.198 87 D C 1.525 177.867 176.300 0.070 0.000 0.982 87 D CA 1.905 55.926 54.000 0.036 0.000 0.828 87 D CB -0.521 40.296 40.800 0.030 0.000 0.967 87 D HN 0.643 nan 8.370 nan 0.000 0.464 88 I N -2.319 118.303 120.570 0.087 0.000 3.369 88 I HA 0.071 4.242 4.170 0.002 0.000 0.288 88 I C 1.391 177.646 176.117 0.230 0.000 1.321 88 I CA 0.452 61.844 61.300 0.154 0.000 1.358 88 I CB -0.298 37.787 38.000 0.141 0.000 1.038 88 I HN -0.079 nan 8.210 nan 0.000 0.516 89 L N -0.115 121.182 121.223 0.122 0.000 2.664 89 L HA 0.303 4.644 4.340 0.002 0.000 0.233 89 L C 1.997 178.875 176.870 0.014 0.000 1.113 89 L CA 0.179 55.047 54.840 0.048 0.000 0.896 89 L CB 0.021 42.072 42.059 -0.014 0.000 1.163 89 L HN 0.288 nan 8.230 nan 0.000 0.497 90 R N -1.465 119.075 120.500 0.067 0.000 4.494 90 R HA 0.127 4.468 4.340 0.002 0.000 0.124 90 R C 2.054 178.408 176.300 0.090 0.000 1.588 90 R CA 0.780 56.907 56.100 0.047 0.000 1.083 90 R CB -0.304 30.005 30.300 0.016 0.000 1.313 90 R HN 0.024 nan 8.270 nan 0.000 0.426 91 S N 1.324 117.066 115.700 0.069 0.000 2.428 91 S HA -0.027 4.444 4.470 0.002 0.000 0.230 91 S C 1.528 176.176 174.600 0.081 0.000 1.014 91 S CA 0.733 58.972 58.200 0.064 0.000 0.957 91 S CB 0.058 63.280 63.200 0.038 0.000 0.784 91 S HN 0.186 nan 8.310 nan 0.000 0.499 92 Q N -0.246 119.614 119.800 0.100 0.000 2.282 92 Q HA 0.203 4.544 4.340 0.002 0.000 0.206 92 Q C 0.224 176.297 176.000 0.121 0.000 0.878 92 Q CA -0.313 55.542 55.803 0.086 0.000 0.944 92 Q CB -0.120 28.655 28.738 0.062 0.000 1.100 92 Q HN 0.739 nan 8.270 nan 0.000 0.509 93 W N 1.727 123.028 121.300 0.002 0.000 2.209 93 W HA 0.134 4.795 4.660 0.001 0.000 0.344 93 W C -0.344 176.180 176.519 0.008 0.000 1.285 93 W CA 0.977 58.328 57.345 0.009 0.000 1.267 93 W CB 0.705 30.173 29.460 0.013 0.000 1.167 93 W HN -0.060 nan 8.180 nan 0.000 0.574 94 S N 6.171 121.218 115.700 -1.088 0.000 2.546 94 S HA 0.319 4.790 4.470 0.002 0.000 0.272 94 S C -1.233 172.623 174.600 -1.241 0.000 1.140 94 S CA -1.351 56.344 58.200 -0.841 0.000 0.920 94 S CB 2.057 64.994 63.200 -0.439 0.000 1.083 94 S HN 0.417 nan 8.310 nan 0.000 0.476 95 P HA -0.142 nan 4.420 nan 0.000 0.219 95 P C 1.199 178.278 177.300 -0.368 0.000 1.144 95 P CA 1.609 64.481 63.100 -0.380 0.000 0.806 95 P CB -0.029 31.637 31.700 -0.058 0.000 0.771 96 A N 0.177 122.779 122.820 -0.363 0.000 1.929 96 A HA -0.024 4.297 4.320 0.002 0.000 0.216 96 A C 1.545 178.992 177.584 -0.228 0.000 1.176 96 A CA 0.317 52.217 52.037 -0.228 0.000 0.628 96 A CB -1.201 17.694 19.000 -0.175 0.000 0.816 96 A HN 0.146 nan 8.150 nan 0.000 0.444 97 L N 1.173 122.159 121.223 -0.396 0.000 2.593 97 L HA -0.015 4.326 4.340 0.002 0.000 0.287 97 L C 0.524 177.385 176.870 -0.015 0.000 1.243 97 L CA 0.346 55.037 54.840 -0.249 0.000 0.890 97 L CB 0.077 41.913 42.059 -0.371 0.000 1.134 97 L HN 0.484 nan 8.230 nan 0.000 0.502 98 K N 2.781 123.230 120.400 0.081 0.000 2.156 98 K HA 0.374 4.695 4.320 0.002 0.000 0.250 98 K C 0.680 177.402 176.600 0.203 0.000 0.955 98 K CA -1.041 55.347 56.287 0.167 0.000 0.855 98 K CB 1.921 34.492 32.500 0.118 0.000 1.101 98 K HN 0.232 nan 8.250 nan 0.000 0.434 99 I N 1.753 122.460 120.570 0.227 0.000 2.163 99 I HA -0.287 3.884 4.170 0.002 0.000 0.243 99 I C 2.048 178.260 176.117 0.158 0.000 1.085 99 I CA 1.426 62.840 61.300 0.190 0.000 1.347 99 I CB -1.610 36.514 38.000 0.205 0.000 1.044 99 I HN 0.761 nan 8.210 nan 0.000 0.408 100 S N 0.890 116.683 115.700 0.156 0.000 2.390 100 S HA -0.329 4.142 4.470 0.002 0.000 0.234 100 S C 1.974 176.636 174.600 0.104 0.000 1.063 100 S CA 2.117 60.391 58.200 0.124 0.000 1.108 100 S CB -0.578 62.687 63.200 0.109 0.000 0.975 100 S HN 0.466 nan 8.310 nan 0.000 0.442 101 K N 0.740 121.200 120.400 0.101 0.000 2.283 101 K HA -0.001 4.320 4.320 0.002 0.000 0.202 101 K C 1.720 178.375 176.600 0.091 0.000 1.048 101 K CA 0.808 57.146 56.287 0.085 0.000 0.948 101 K CB -0.052 32.491 32.500 0.071 0.000 0.742 101 K HN 0.248 nan 8.250 nan 0.000 0.458 102 V N 0.969 120.951 119.914 0.112 0.000 2.725 102 V HA -0.122 3.999 4.120 0.002 0.000 0.247 102 V C 2.060 178.197 176.094 0.072 0.000 1.058 102 V CA 0.908 63.270 62.300 0.104 0.000 1.080 102 V CB -0.098 31.799 31.823 0.123 0.000 0.713 102 V HN 0.283 nan 8.190 nan 0.000 0.465 103 L N -0.738 120.530 121.223 0.074 0.000 2.027 103 L HA -0.149 4.192 4.340 0.002 0.000 0.206 103 L C 2.368 179.276 176.870 0.065 0.000 1.074 103 L CA 1.569 56.447 54.840 0.063 0.000 0.745 103 L CB -0.374 41.733 42.059 0.080 0.000 0.898 103 L HN 0.275 nan 8.230 nan 0.000 0.433 104 L N -1.066 120.200 121.223 0.071 0.000 2.083 104 L HA -0.226 4.115 4.340 0.002 0.000 0.209 104 L C 2.665 179.572 176.870 0.061 0.000 1.083 104 L CA 1.116 55.996 54.840 0.067 0.000 0.752 104 L CB -0.408 41.690 42.059 0.065 0.000 0.899 104 L HN 0.178 nan 8.230 nan 0.000 0.433 105 S N -0.193 115.543 115.700 0.060 0.000 2.400 105 S HA -0.115 4.356 4.470 0.002 0.000 0.232 105 S C 1.880 176.508 174.600 0.046 0.000 1.025 105 S CA 1.142 59.373 58.200 0.052 0.000 0.993 105 S CB -0.256 62.977 63.200 0.055 0.000 0.808 105 S HN 0.339 nan 8.310 nan 0.000 0.478 106 I N 0.614 121.214 120.570 0.050 0.000 2.546 106 I HA -0.148 4.023 4.170 0.002 0.000 0.255 106 I C 2.089 178.238 176.117 0.053 0.000 1.163 106 I CA 0.471 61.802 61.300 0.051 0.000 1.457 106 I CB -0.474 37.573 38.000 0.078 0.000 1.092 106 I HN 0.367 nan 8.210 nan 0.000 0.434 107 C N 0.349 119.687 119.300 0.064 0.000 2.453 107 C HA -0.119 4.342 4.460 0.002 0.000 0.277 107 C C 3.181 178.217 174.990 0.076 0.000 1.262 107 C CA 1.119 60.182 59.018 0.075 0.000 1.718 107 C CB -0.891 26.898 27.740 0.082 0.000 2.031 107 C HN 0.495 nan 8.230 nan 0.000 0.480 108 S N 1.392 117.133 115.700 0.068 0.000 2.359 108 S HA -0.235 4.236 4.470 0.002 0.000 0.223 108 S C 1.714 176.359 174.600 0.075 0.000 1.039 108 S CA 1.635 59.875 58.200 0.068 0.000 1.042 108 S CB -0.676 62.557 63.200 0.054 0.000 0.915 108 S HN 0.509 nan 8.310 nan 0.000 0.439 109 L N 1.343 122.600 121.223 0.057 0.000 2.187 109 L HA 0.004 4.345 4.340 0.002 0.000 0.213 109 L C 1.951 178.935 176.870 0.190 0.000 1.100 109 L CA 1.352 56.234 54.840 0.070 0.000 0.765 109 L CB -0.515 41.523 42.059 -0.033 0.000 0.904 109 L HN 0.282 nan 8.230 nan 0.000 0.437 110 L N -1.486 119.807 121.223 0.116 0.000 2.072 110 L HA -0.217 4.124 4.340 0.002 0.000 0.205 110 L C 2.531 179.605 176.870 0.340 0.000 1.079 110 L CA 1.365 56.305 54.840 0.167 0.000 0.752 110 L CB -0.539 41.513 42.059 -0.013 0.000 0.906 110 L HN 0.513 nan 8.230 nan 0.000 0.436 111 C N -3.336 116.103 119.300 0.232 0.000 2.533 111 C HA 0.145 4.606 4.460 0.002 0.000 0.272 111 C C 0.658 175.736 174.990 0.148 0.000 1.371 111 C CA -0.487 58.657 59.018 0.210 0.000 1.758 111 C CB -0.474 27.363 27.740 0.161 0.000 1.972 111 C HN 0.310 nan 8.230 nan 0.000 0.522 112 D N 1.512 121.980 120.400 0.113 0.000 2.405 112 D HA 0.340 4.981 4.640 0.002 0.000 0.264 112 D C -2.523 173.781 176.300 0.007 0.000 1.240 112 D CA -0.710 53.331 54.000 0.067 0.000 0.893 112 D CB 1.207 42.050 40.800 0.072 0.000 1.198 112 D HN 0.166 nan 8.370 nan 0.000 0.514 113 P HA 0.025 nan 4.420 nan 0.000 0.273 113 P C 0.144 177.349 177.300 -0.159 0.000 1.252 113 P CA -0.143 62.790 63.100 -0.278 0.000 0.809 113 P CB 0.724 31.845 31.700 -0.964 0.000 1.017 114 N N 0.510 119.143 118.700 -0.111 0.000 2.765 114 N HA 0.137 4.878 4.740 0.002 0.000 0.277 114 N C -1.944 173.530 175.510 -0.060 0.000 1.750 114 N CA -1.754 51.268 53.050 -0.047 0.000 0.827 114 N CB 0.523 39.003 38.487 -0.010 0.000 1.200 114 N HN 0.193 nan 8.380 nan 0.000 0.494 115 P HA -0.063 nan 4.420 nan 0.000 0.234 115 P C 0.107 177.408 177.300 0.002 0.000 1.162 115 P CA 0.974 64.058 63.100 -0.026 0.000 0.759 115 P CB 0.595 32.371 31.700 0.128 0.000 0.813 116 D N -0.371 120.030 120.400 0.002 0.000 2.392 116 D HA 0.023 4.664 4.640 0.002 0.000 0.206 116 D C -0.193 176.104 176.300 -0.004 0.000 1.046 116 D CA 0.537 54.539 54.000 0.002 0.000 0.865 116 D CB 0.321 41.125 40.800 0.006 0.000 0.969 116 D HN 0.185 nan 8.370 nan 0.000 0.509 117 D N 1.580 121.975 120.400 -0.009 0.000 2.607 117 D HA 0.182 4.824 4.640 0.002 0.000 0.318 117 D C -2.303 173.986 176.300 -0.018 0.000 1.212 117 D CA -1.174 52.820 54.000 -0.011 0.000 0.861 117 D CB 1.586 42.381 40.800 -0.008 0.000 1.064 117 D HN 0.101 nan 8.370 nan 0.000 0.500 118 P HA 0.173 nan 4.420 nan 0.000 0.278 118 P C 0.267 177.549 177.300 -0.030 0.000 1.258 118 P CA -0.678 62.404 63.100 -0.030 0.000 0.811 118 P CB 2.164 33.845 31.700 -0.033 0.000 1.063 119 L N 1.689 122.889 121.223 -0.039 0.000 2.500 119 L HA 0.215 4.556 4.340 0.002 0.000 0.219 119 L C 0.200 177.044 176.870 -0.044 0.000 1.057 119 L CA 0.935 55.750 54.840 -0.042 0.000 0.854 119 L CB 0.417 42.443 42.059 -0.055 0.000 1.078 119 L HN 0.048 nan 8.230 nan 0.000 0.480 120 V N 2.539 122.419 119.914 -0.057 0.000 2.304 120 V HA 0.327 4.448 4.120 0.002 0.000 0.278 120 V C -1.389 174.670 176.094 -0.059 0.000 1.018 120 V CA -1.078 61.182 62.300 -0.066 0.000 0.814 120 V CB 0.913 32.667 31.823 -0.115 0.000 1.021 120 V HN 0.091 nan 8.190 nan 0.000 0.440 121 P HA -0.189 nan 4.420 nan 0.000 0.214 121 P C 1.192 178.482 177.300 -0.016 0.000 1.163 121 P CA 1.508 64.596 63.100 -0.021 0.000 0.883 121 P CB 0.604 32.298 31.700 -0.009 0.000 0.788 122 E N 0.068 120.260 120.200 -0.012 0.000 2.070 122 E HA -0.176 4.175 4.350 0.002 0.000 0.197 122 E C 2.365 178.967 176.600 0.004 0.000 1.004 122 E CA 1.175 57.579 56.400 0.006 0.000 0.805 122 E CB -0.678 29.035 29.700 0.021 0.000 0.744 122 E HN 0.314 nan 8.360 nan 0.000 0.451 123 I N 1.180 121.711 120.570 -0.065 0.000 2.315 123 I HA -0.241 3.930 4.170 0.002 0.000 0.248 123 I C 2.641 178.760 176.117 0.003 0.000 1.117 123 I CA 0.781 62.023 61.300 -0.097 0.000 1.404 123 I CB -0.419 37.343 38.000 -0.395 0.000 1.071 123 I HN 0.093 nan 8.210 nan 0.000 0.419 124 A N 1.332 124.135 122.820 -0.027 0.000 1.865 124 A HA -0.284 4.037 4.320 0.002 0.000 0.217 124 A C 2.425 180.035 177.584 0.044 0.000 1.191 124 A CA 2.160 54.196 52.037 -0.002 0.000 0.623 124 A CB -0.758 18.231 19.000 -0.018 0.000 0.826 124 A HN 0.418 nan 8.150 nan 0.000 0.444 125 R N -0.394 120.124 120.500 0.030 0.000 2.105 125 R HA -0.142 4.200 4.340 0.002 0.000 0.239 125 R C 1.760 178.086 176.300 0.043 0.000 1.135 125 R CA 1.906 58.024 56.100 0.030 0.000 0.967 125 R CB -0.346 29.968 30.300 0.024 0.000 0.861 125 R HN 0.452 nan 8.270 nan 0.000 0.442 126 I N 0.234 120.853 120.570 0.082 0.000 2.163 126 I HA -0.251 3.920 4.170 0.002 0.000 0.240 126 I C 2.188 178.364 176.117 0.099 0.000 1.081 126 I CA 1.308 62.677 61.300 0.116 0.000 1.353 126 I CB -1.376 36.749 38.000 0.208 0.000 1.054 126 I HN 0.246 nan 8.210 nan 0.000 0.407 127 Y N 1.808 122.071 120.300 -0.061 0.000 2.569 127 Y HA -0.201 4.351 4.550 0.002 0.000 0.293 127 Y C 2.341 178.105 175.900 -0.226 0.000 1.144 127 Y CA 1.523 59.430 58.100 -0.321 0.000 1.321 127 Y CB -0.089 37.982 38.460 -0.648 0.000 0.982 127 Y HN 0.088 nan 8.280 nan 0.000 0.558 128 K N -1.199 119.138 120.400 -0.106 0.000 2.240 128 K HA -0.001 4.320 4.320 0.002 0.000 0.202 128 K C 2.213 178.737 176.600 -0.126 0.000 1.053 128 K CA 1.218 57.423 56.287 -0.137 0.000 0.973 128 K CB 0.065 32.546 32.500 -0.032 0.000 0.924 128 K HN 0.362 nan 8.250 nan 0.000 0.477 129 T N -0.877 113.636 114.554 -0.068 0.000 2.837 129 T HA 0.004 4.355 4.350 0.002 0.000 0.248 129 T C 0.568 175.235 174.700 -0.054 0.000 1.033 129 T CA 0.650 62.719 62.100 -0.052 0.000 1.150 129 T CB -0.097 68.759 68.868 -0.020 0.000 0.865 129 T HN -0.151 nan 8.240 nan 0.000 0.425 130 D N 1.452 121.834 120.400 -0.030 0.000 2.772 130 D HA 0.392 5.033 4.640 0.002 0.000 0.273 130 D C 1.097 177.390 176.300 -0.012 0.000 1.233 130 D CA -0.322 53.668 54.000 -0.017 0.000 0.984 130 D CB 1.049 41.856 40.800 0.013 0.000 1.000 130 D HN 0.127 nan 8.370 nan 0.000 0.514 131 R N 1.679 122.130 120.500 -0.082 0.000 2.143 131 R HA -0.228 4.113 4.340 0.002 0.000 0.239 131 R C 1.277 177.596 176.300 0.032 0.000 1.126 131 R CA 1.820 57.858 56.100 -0.104 0.000 0.927 131 R CB -0.259 29.917 30.300 -0.206 0.000 0.860 131 R HN 0.301 nan 8.270 nan 0.000 0.433 132 E N -0.203 120.000 120.200 0.004 0.000 2.273 132 E HA -0.261 4.090 4.350 0.002 0.000 0.198 132 E C 1.732 178.349 176.600 0.027 0.000 1.002 132 E CA 1.366 57.777 56.400 0.018 0.000 0.828 132 E CB -0.130 29.567 29.700 -0.006 0.000 0.747 132 E HN 0.236 nan 8.360 nan 0.000 0.491 133 K N 1.066 121.491 120.400 0.041 0.000 1.967 133 K HA -0.227 4.094 4.320 0.002 0.000 0.212 133 K C 2.028 178.649 176.600 0.035 0.000 1.044 133 K CA 1.437 57.741 56.287 0.028 0.000 0.942 133 K CB -0.872 31.655 32.500 0.045 0.000 0.726 133 K HN 0.119 nan 8.250 nan 0.000 0.440 134 Y N 1.895 122.188 120.300 -0.011 0.000 2.096 134 Y HA -0.380 4.171 4.550 0.002 0.000 0.276 134 Y C 1.656 177.522 175.900 -0.056 0.000 1.209 134 Y CA 2.569 60.693 58.100 0.040 0.000 1.137 134 Y CB -0.745 37.803 38.460 0.147 0.000 0.956 134 Y HN 0.273 nan 8.280 nan 0.000 0.506 135 N N 0.496 119.259 118.700 0.104 0.000 2.084 135 N HA -0.224 4.517 4.740 0.002 0.000 0.190 135 N C 2.093 177.486 175.510 -0.195 0.000 1.030 135 N CA 1.709 54.713 53.050 -0.077 0.000 0.849 135 N CB -0.607 37.915 38.487 0.058 0.000 1.012 135 N HN 0.493 nan 8.380 nan 0.000 0.423 136 R N 1.029 121.451 120.500 -0.130 0.000 2.083 136 R HA -0.048 4.293 4.340 0.002 0.000 0.237 136 R C 2.285 178.462 176.300 -0.205 0.000 1.137 136 R CA 1.112 57.135 56.100 -0.128 0.000 0.951 136 R CB -0.241 30.011 30.300 -0.081 0.000 0.851 136 R HN 0.151 nan 8.270 nan 0.000 0.434 137 I N 0.612 120.982 120.570 -0.334 0.000 2.090 137 I HA -0.239 3.932 4.170 0.002 0.000 0.236 137 I C 2.628 178.332 176.117 -0.687 0.000 1.064 137 I CA 1.335 62.311 61.300 -0.540 0.000 1.324 137 I CB -0.531 36.918 38.000 -0.919 0.000 1.044 137 I HN 0.324 nan 8.210 nan 0.000 0.399 138 A N 0.648 122.929 122.820 -0.897 0.000 1.958 138 A HA -0.299 4.022 4.320 0.002 0.000 0.221 138 A C 2.422 179.868 177.584 -0.229 0.000 1.178 138 A CA 2.173 53.836 52.037 -0.623 0.000 0.642 138 A CB -0.801 17.726 19.000 -0.788 0.000 0.816 138 A HN 0.402 nan 8.150 nan 0.000 0.453 139 R N -0.180 120.179 120.500 -0.234 0.000 2.075 139 R HA -0.135 4.206 4.340 0.002 0.000 0.232 139 R C 2.010 178.326 176.300 0.027 0.000 1.126 139 R CA 1.601 57.654 56.100 -0.079 0.000 0.963 139 R CB -0.272 29.973 30.300 -0.092 0.000 0.858 139 R HN 0.705 nan 8.270 nan 0.000 0.435 140 E N -0.737 119.474 120.200 0.017 0.000 2.153 140 E HA -0.221 4.130 4.350 0.002 0.000 0.194 140 E C 1.655 178.372 176.600 0.195 0.000 0.988 140 E CA 1.065 57.514 56.400 0.081 0.000 0.811 140 E CB -0.150 29.591 29.700 0.069 0.000 0.746 140 E HN 0.456 nan 8.360 nan 0.000 0.466 141 W N 1.300 122.593 121.300 -0.011 0.000 2.402 141 W HA -0.080 4.581 4.660 0.002 0.000 0.286 141 W C 2.374 178.981 176.519 0.147 0.000 1.221 141 W CA 1.287 58.714 57.345 0.135 0.000 1.257 141 W CB -0.778 28.872 29.460 0.318 0.000 1.120 141 W HN -0.002 nan 8.180 nan 0.000 0.551 142 T N 0.015 114.796 114.554 0.379 0.000 2.881 142 T HA -0.189 4.162 4.350 0.002 0.000 0.270 142 T C 1.711 176.442 174.700 0.052 0.000 1.068 142 T CA 1.209 63.453 62.100 0.240 0.000 1.131 142 T CB -0.145 68.879 68.868 0.260 0.000 0.871 142 T HN 0.089 nan 8.240 nan 0.000 0.479 143 Q N 0.893 120.706 119.800 0.021 0.000 2.123 143 Q HA 0.063 4.404 4.340 0.002 0.000 0.199 143 Q C 2.256 178.171 176.000 -0.141 0.000 0.966 143 Q CA 1.150 56.922 55.803 -0.053 0.000 0.845 143 Q CB -0.184 28.527 28.738 -0.046 0.000 0.907 143 Q HN 0.500 nan 8.270 nan 0.000 0.439 144 K N -0.495 119.745 120.400 -0.267 0.000 2.098 144 K HA -0.073 4.248 4.320 0.002 0.000 0.203 144 K C 1.331 177.592 176.600 -0.565 0.000 1.051 144 K CA 0.891 56.857 56.287 -0.535 0.000 0.957 144 K CB 0.191 32.126 32.500 -0.941 0.000 0.738 144 K HN 0.090 nan 8.250 nan 0.000 0.447 145 Y N -1.287 118.973 120.300 -0.067 0.000 2.535 145 Y HA 0.356 4.907 4.550 0.002 0.000 0.266 145 Y C 1.684 177.493 175.900 -0.150 0.000 1.088 145 Y CA 0.162 58.215 58.100 -0.080 0.000 1.285 145 Y CB 0.258 38.692 38.460 -0.044 0.000 1.166 145 Y HN 0.064 nan 8.280 nan 0.000 0.525 146 A N -0.238 122.534 122.820 -0.079 0.000 2.275 146 A HA 0.331 4.652 4.320 0.002 0.000 0.212 146 A C 0.731 178.129 177.584 -0.309 0.000 1.201 146 A CA 0.159 51.956 52.037 -0.399 0.000 0.843 146 A CB -0.380 18.183 19.000 -0.729 0.000 0.873 146 A HN 0.224 nan 8.150 nan 0.000 0.492 147 M N 0.000 119.502 119.600 -0.163 0.000 2.572 147 M HA 0.000 4.481 4.480 0.002 0.000 0.227 147 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 147 M CB 0.000 32.555 32.600 -0.076 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411