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 2ikb_1_D DATA FIRST_RESID 2 DATA SEQUENCE SDKFNQFINR VLSHEGGYAN HPKDPGGETN WGITKRTAQA NGYNGSXRAX DATA SEQUENCE TREQAISIYR KAFWERYRAD QXPEAVAFQF FDACVNHGYG NAARXLQRAA DATA SEQUENCE GVPDDGVIGA VSLKAINSLP ENDLLLRFNA ERLVFYTKXG TFTSFGKGWV DATA SEQUENCE RRVAQNLIHA SADN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.642 174.600 0.070 0.000 1.055 2 S CA 0.000 58.248 58.200 0.081 0.000 1.107 2 S CB 0.000 63.235 63.200 0.058 0.000 0.593 3 D N 1.461 121.886 120.400 0.041 0.000 2.347 3 D HA 0.306 4.946 4.640 0.000 0.000 0.213 3 D C 1.545 177.837 176.300 -0.013 0.000 0.985 3 D CA 0.720 54.724 54.000 0.005 0.000 0.879 3 D CB 0.008 40.812 40.800 0.007 0.000 0.919 3 D HN 0.384 nan 8.370 nan 0.000 0.526 4 K N -0.054 120.362 120.400 0.026 0.000 2.025 4 K HA -0.082 4.238 4.320 0.000 0.000 0.207 4 K C 1.727 178.237 176.600 -0.151 0.000 1.049 4 K CA 0.669 56.977 56.287 0.036 0.000 0.933 4 K CB -0.471 32.133 32.500 0.173 0.000 0.714 4 K HN 0.085 nan 8.250 nan 0.000 0.438 5 F N 1.397 121.050 119.950 -0.495 0.000 2.102 5 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 5 F C 1.396 176.940 175.800 -0.427 0.000 1.105 5 F CA 1.953 59.372 58.000 -0.967 0.000 1.239 5 F CB -0.623 37.754 39.000 -1.038 0.000 0.991 5 F HN 0.150 nan 8.300 nan 0.000 0.474 6 N N -0.206 118.241 118.700 -0.421 0.000 2.104 6 N HA -0.264 4.476 4.740 0.000 0.000 0.190 6 N C 1.944 177.251 175.510 -0.339 0.000 1.024 6 N CA 1.266 54.066 53.050 -0.417 0.000 0.853 6 N CB -0.363 38.031 38.487 -0.155 0.000 1.008 6 N HN 0.502 nan 8.380 nan 0.000 0.424 7 Q N 0.255 119.931 119.800 -0.206 0.000 2.079 7 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 7 Q C 1.845 177.769 176.000 -0.126 0.000 0.974 7 Q CA 1.037 56.766 55.803 -0.123 0.000 0.840 7 Q CB -0.065 28.651 28.738 -0.036 0.000 0.898 7 Q HN 0.402 nan 8.270 nan 0.000 0.430 8 F N 0.600 120.361 119.950 -0.314 0.000 2.075 8 F HA -0.247 4.280 4.527 0.000 0.000 0.297 8 F C 1.985 177.545 175.800 -0.399 0.000 1.113 8 F CA 1.336 59.176 58.000 -0.268 0.000 1.218 8 F CB -0.252 38.542 39.000 -0.343 0.000 0.984 8 F HN 0.154 nan 8.300 nan 0.000 0.472 9 I N 1.234 121.513 120.570 -0.487 0.000 2.286 9 I HA -0.286 3.884 4.170 0.000 0.000 0.248 9 I C 1.738 177.532 176.117 -0.539 0.000 1.115 9 I CA 1.713 62.631 61.300 -0.637 0.000 1.392 9 I CB -0.898 36.590 38.000 -0.854 0.000 1.065 9 I HN 0.173 nan 8.210 nan 0.000 0.418 10 N N -0.271 118.179 118.700 -0.418 0.000 2.381 10 N HA -0.085 4.655 4.740 0.000 0.000 0.182 10 N C 1.773 177.124 175.510 -0.264 0.000 1.025 10 N CA 0.718 53.592 53.050 -0.293 0.000 0.888 10 N CB -0.029 38.340 38.487 -0.198 0.000 0.965 10 N HN 0.313 nan 8.380 nan 0.000 0.438 11 R N -0.097 120.208 120.500 -0.325 0.000 2.100 11 R HA 0.016 4.356 4.340 0.000 0.000 0.220 11 R C 1.991 178.022 176.300 -0.447 0.000 1.091 11 R CA 1.165 57.066 56.100 -0.333 0.000 0.986 11 R CB -0.101 30.018 30.300 -0.302 0.000 0.888 11 R HN 0.239 nan 8.270 nan 0.000 0.444 12 V N -0.987 118.544 119.914 -0.639 0.000 3.052 12 V HA 0.107 4.227 4.120 0.000 0.000 0.254 12 V C 0.740 176.549 176.094 -0.476 0.000 1.100 12 V CA 0.283 62.167 62.300 -0.692 0.000 1.112 12 V CB -0.235 30.826 31.823 -1.269 0.000 0.738 12 V HN -0.011 nan 8.190 nan 0.000 0.469 13 L N 1.637 122.603 121.223 -0.427 0.000 2.275 13 L HA 0.595 4.935 4.340 0.000 0.000 0.288 13 L C 0.441 177.247 176.870 -0.107 0.000 1.046 13 L CA 0.194 54.914 54.840 -0.200 0.000 0.805 13 L CB 1.261 43.197 42.059 -0.204 0.000 1.193 13 L HN 0.264 nan 8.230 nan 0.000 0.426 14 S N 2.586 118.303 115.700 0.027 0.000 2.584 14 S HA 0.094 4.564 4.470 0.000 0.000 0.270 14 S C 0.849 175.536 174.600 0.145 0.000 1.346 14 S CA 0.112 58.362 58.200 0.083 0.000 1.018 14 S CB 0.351 63.605 63.200 0.089 0.000 0.899 14 S HN 0.794 nan 8.310 nan 0.000 0.542 15 H N 0.331 119.517 119.070 0.192 0.000 2.539 15 H HA 0.329 4.885 4.556 0.000 0.000 0.267 15 H C 0.136 175.631 175.328 0.278 0.000 0.982 15 H CA 0.176 56.401 56.048 0.296 0.000 1.146 15 H CB 0.263 30.112 29.762 0.146 0.000 1.382 15 H HN 0.367 nan 8.280 nan 0.000 0.577 16 E N 0.485 120.787 120.200 0.171 0.000 2.115 16 E HA 0.124 4.474 4.350 0.000 0.000 0.282 16 E C 1.051 177.400 176.600 -0.417 0.000 0.987 16 E CA -0.354 55.998 56.400 -0.081 0.000 0.797 16 E CB 1.405 31.078 29.700 -0.045 0.000 1.086 16 E HN 0.492 nan 8.360 nan 0.000 0.397 17 G N 2.947 111.157 108.800 -0.984 0.000 2.408 17 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 17 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 17 G C 0.966 175.468 174.900 -0.663 0.000 1.150 17 G CA 0.472 44.618 45.100 -1.591 0.000 0.776 17 G HN 0.833 nan 8.290 nan 0.000 0.542 18 G N -0.977 107.602 108.800 -0.368 0.000 2.295 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.287 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.287 18 G C 0.169 174.985 174.900 -0.139 0.000 1.055 18 G CA 0.229 45.218 45.100 -0.185 0.000 0.922 18 G HN 0.855 nan 8.290 nan 0.000 0.503 19 Y N 0.411 120.574 120.300 -0.228 0.000 2.805 19 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 19 Y C 0.520 176.367 175.900 -0.089 0.000 1.252 19 Y CA 0.924 58.935 58.100 -0.149 0.000 1.515 19 Y CB 0.469 38.854 38.460 -0.126 0.000 1.305 19 Y HN 1.056 nan 8.280 nan 0.000 0.600 20 A N 4.471 126.693 122.820 -0.997 0.000 2.568 20 A HA 0.713 5.033 4.320 0.000 0.000 0.291 20 A C -1.483 175.617 177.584 -0.807 0.000 1.159 20 A CA -0.880 50.736 52.037 -0.700 0.000 0.679 20 A CB 1.804 20.612 19.000 -0.321 0.000 1.285 20 A HN 0.727 nan 8.150 nan 0.000 0.428 21 N N -0.308 118.166 118.700 -0.376 0.000 2.815 21 N HA 0.331 5.071 4.740 0.000 0.000 0.253 21 N C -2.344 173.140 175.510 -0.044 0.000 1.202 21 N CA -0.320 52.607 53.050 -0.205 0.000 0.925 21 N CB 1.712 40.105 38.487 -0.157 0.000 1.622 21 N HN 0.758 nan 8.380 nan 0.000 0.497 22 H N 2.170 121.190 119.070 -0.083 0.000 2.856 22 H HA 0.354 4.910 4.556 0.000 0.000 0.355 22 H C -2.017 173.295 175.328 -0.027 0.000 1.079 22 H CA -1.292 54.723 56.048 -0.055 0.000 1.240 22 H CB 2.546 32.273 29.762 -0.058 0.000 1.701 22 H HN 0.312 nan 8.280 nan 0.000 0.527 23 P HA -0.064 nan 4.420 nan 0.000 0.215 23 P C 1.267 178.610 177.300 0.071 0.000 1.157 23 P CA 0.890 63.948 63.100 -0.070 0.000 0.859 23 P CB 0.505 32.114 31.700 -0.152 0.000 0.786 24 K N -0.641 119.889 120.400 0.216 0.000 2.442 24 K HA -0.111 4.209 4.320 0.000 0.000 0.198 24 K C 0.052 176.738 176.600 0.143 0.000 1.044 24 K CA 0.950 57.359 56.287 0.202 0.000 0.948 24 K CB -0.374 32.273 32.500 0.245 0.000 0.762 24 K HN 0.162 nan 8.250 nan 0.000 0.472 25 D N -0.474 120.027 120.400 0.168 0.000 2.468 25 D HA 0.161 4.801 4.640 0.000 0.000 0.272 25 D C -2.114 174.233 176.300 0.078 0.000 1.221 25 D CA -1.931 52.118 54.000 0.081 0.000 0.860 25 D CB 1.217 42.033 40.800 0.027 0.000 1.190 25 D HN -0.206 nan 8.370 nan 0.000 0.509 26 P HA -0.041 nan 4.420 nan 0.000 0.216 26 P C 1.507 178.844 177.300 0.062 0.000 1.150 26 P CA 0.925 64.061 63.100 0.060 0.000 0.843 26 P CB 0.297 32.027 31.700 0.051 0.000 0.787 27 G N -0.793 108.041 108.800 0.058 0.000 2.534 27 G HA2 -0.085 3.875 3.960 0.000 0.000 0.217 27 G HA3 -0.085 3.875 3.960 0.000 0.000 0.217 27 G C 1.497 176.434 174.900 0.061 0.000 1.128 27 G CA 0.636 45.773 45.100 0.062 0.000 0.784 27 G HN 0.405 nan 8.290 nan 0.000 0.542 28 G N -0.255 108.575 108.800 0.049 0.000 2.985 28 G HA2 0.129 4.089 3.960 0.000 0.000 0.209 28 G HA3 0.129 4.089 3.960 0.000 0.000 0.209 28 G C 0.452 175.363 174.900 0.018 0.000 1.165 28 G CA -0.318 44.802 45.100 0.034 0.000 0.776 28 G HN 0.472 nan 8.290 nan 0.000 0.541 29 E N 1.095 121.314 120.200 0.032 0.000 2.480 29 E HA 0.182 4.532 4.350 0.000 0.000 0.258 29 E C -0.632 175.981 176.600 0.022 0.000 0.984 29 E CA 0.387 56.793 56.400 0.010 0.000 0.930 29 E CB 0.316 30.065 29.700 0.081 0.000 0.936 29 E HN 0.037 nan 8.360 nan 0.000 0.466 30 T N 4.679 119.195 114.554 -0.062 0.000 2.886 30 T HA 0.400 4.750 4.350 0.000 0.000 0.292 30 T C -1.033 173.668 174.700 0.002 0.000 1.012 30 T CA -0.843 61.245 62.100 -0.020 0.000 0.982 30 T CB 1.315 70.152 68.868 -0.050 0.000 1.018 30 T HN 0.421 nan 8.240 nan 0.000 0.451 31 N N 0.242 118.994 118.700 0.086 0.000 2.331 31 N HA 0.326 5.066 4.740 0.000 0.000 0.280 31 N C -1.219 174.361 175.510 0.117 0.000 1.155 31 N CA -0.865 52.218 53.050 0.055 0.000 0.822 31 N CB 1.019 39.608 38.487 0.169 0.000 1.619 31 N HN 0.866 nan 8.380 nan 0.000 0.476 32 W N 2.153 123.505 121.300 0.086 0.000 4.551 32 W HA -0.185 4.475 4.660 0.000 0.000 0.343 32 W C 1.337 177.977 176.519 0.201 0.000 1.269 32 W CA 0.869 58.286 57.345 0.120 0.000 0.799 32 W CB -1.594 27.928 29.460 0.104 0.000 2.352 32 W HN 1.011 nan 8.180 nan 0.000 1.462 33 G N -1.107 107.839 108.800 0.244 0.000 2.179 33 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 33 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 33 G C 0.069 175.074 174.900 0.175 0.000 0.977 33 G CA 0.017 45.249 45.100 0.219 0.000 0.641 33 G HN 0.434 nan 8.290 nan 0.000 0.533 34 I N 2.311 122.960 120.570 0.131 0.000 2.354 34 I HA 0.408 4.578 4.170 0.000 0.000 0.292 34 I C 1.163 177.315 176.117 0.059 0.000 0.989 34 I CA -0.314 61.010 61.300 0.041 0.000 1.188 34 I CB 1.638 39.591 38.000 -0.080 0.000 1.342 34 I HN 0.250 nan 8.210 nan 0.000 0.457 35 T N 1.507 116.105 114.554 0.074 0.000 2.828 35 T HA 0.176 4.526 4.350 0.000 0.000 0.290 35 T C 0.969 175.721 174.700 0.087 0.000 1.019 35 T CA -0.605 61.540 62.100 0.075 0.000 1.031 35 T CB 1.657 70.575 68.868 0.084 0.000 1.001 35 T HN 0.685 nan 8.240 nan 0.000 0.531 36 K N 0.478 120.936 120.400 0.097 0.000 2.057 36 K HA -0.114 4.206 4.320 0.000 0.000 0.207 36 K C 2.537 179.201 176.600 0.106 0.000 1.049 36 K CA 1.059 57.419 56.287 0.122 0.000 0.931 36 K CB -0.092 32.479 32.500 0.118 0.000 0.714 36 K HN 0.579 nan 8.250 nan 0.000 0.440 37 R N -0.400 120.153 120.500 0.088 0.000 2.091 37 R HA -0.109 4.231 4.340 0.000 0.000 0.238 37 R C 2.307 178.650 176.300 0.072 0.000 1.136 37 R CA 2.007 58.154 56.100 0.078 0.000 0.959 37 R CB -0.499 29.848 30.300 0.079 0.000 0.856 37 R HN 0.232 nan 8.270 nan 0.000 0.437 38 T N 0.679 115.280 114.554 0.078 0.000 2.777 38 T HA -0.083 4.267 4.350 0.000 0.000 0.266 38 T C 1.904 176.622 174.700 0.030 0.000 1.040 38 T CA 1.288 63.415 62.100 0.046 0.000 1.141 38 T CB -0.168 68.749 68.868 0.082 0.000 0.868 38 T HN 0.385 nan 8.240 nan 0.000 0.444 39 A N 1.455 124.314 122.820 0.065 0.000 1.877 39 A HA -0.151 4.169 4.320 0.000 0.000 0.216 39 A C 2.262 179.936 177.584 0.150 0.000 1.186 39 A CA 1.457 53.560 52.037 0.110 0.000 0.620 39 A CB -0.640 18.472 19.000 0.186 0.000 0.822 39 A HN 0.526 nan 8.150 nan 0.000 0.443 40 Q N -0.774 119.103 119.800 0.128 0.000 2.167 40 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 40 Q C 2.153 178.184 176.000 0.051 0.000 0.970 40 Q CA 1.116 56.972 55.803 0.087 0.000 0.855 40 Q CB -0.325 28.455 28.738 0.069 0.000 0.911 40 Q HN 0.672 nan 8.270 nan 0.000 0.438 41 A N 0.859 123.702 122.820 0.039 0.000 2.209 41 A HA -0.051 4.269 4.320 0.000 0.000 0.212 41 A C 0.932 178.518 177.584 0.003 0.000 1.158 41 A CA 0.641 52.686 52.037 0.013 0.000 0.742 41 A CB 0.150 19.150 19.000 0.001 0.000 0.790 41 A HN 0.247 nan 8.150 nan 0.000 0.472 42 N N -1.292 117.420 118.700 0.020 0.000 2.451 42 N HA 0.264 5.004 4.740 0.000 0.000 0.271 42 N C 0.759 176.298 175.510 0.048 0.000 1.410 42 N CA 0.708 53.767 53.050 0.014 0.000 0.884 42 N CB 1.142 39.623 38.487 -0.010 0.000 1.332 42 N HN 0.481 nan 8.380 nan 0.000 0.498 43 G N 0.813 109.647 108.800 0.057 0.000 2.213 43 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 43 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 43 G C -0.274 174.684 174.900 0.097 0.000 0.991 43 G CA -0.233 44.904 45.100 0.062 0.000 0.629 43 G HN 0.447 nan 8.290 nan 0.000 0.517 44 Y N 2.246 122.549 120.300 0.006 0.000 2.385 44 Y HA 0.642 5.192 4.550 -0.000 0.000 0.341 44 Y C 0.705 176.618 175.900 0.021 0.000 0.965 44 Y CA -0.733 57.377 58.100 0.016 0.000 1.180 44 Y CB 0.748 39.221 38.460 0.022 0.000 1.139 44 Y HN 0.040 nan 8.280 nan 0.000 0.502 45 N N 3.547 122.016 118.700 -0.384 0.000 2.177 45 N HA 0.121 4.862 4.740 0.000 0.000 0.218 45 N C 0.628 175.882 175.510 -0.426 0.000 1.182 45 N CA 0.233 53.116 53.050 -0.277 0.000 0.882 45 N CB 0.957 39.361 38.487 -0.138 0.000 1.052 45 N HN 0.837 nan 8.380 nan 0.000 0.519 46 G N 0.484 108.700 108.800 -0.974 0.000 2.631 46 G HA2 0.117 4.077 3.960 0.000 0.000 0.271 46 G HA3 0.117 4.077 3.960 0.000 0.000 0.271 46 G C 0.421 175.195 174.900 -0.210 0.000 1.302 46 G CA -0.162 44.546 45.100 -0.653 0.000 1.002 46 G HN 0.133 nan 8.290 nan 0.000 0.519 53 R N 0.335 120.257 120.500 -0.964 0.000 2.092 53 R HA -0.024 4.316 4.340 0.000 0.000 0.231 53 R C 1.846 177.754 176.300 -0.654 0.000 1.119 53 R CA 2.106 57.328 56.100 -1.463 0.000 0.970 53 R CB -0.335 29.178 30.300 -1.312 0.000 0.864 53 R HN 0.795 nan 8.270 nan 0.000 0.440 54 E N 0.247 120.222 120.200 -0.375 0.000 2.077 54 E HA -0.218 4.132 4.350 0.000 0.000 0.193 54 E C 2.080 178.598 176.600 -0.137 0.000 0.989 54 E CA 1.546 57.832 56.400 -0.189 0.000 0.800 54 E CB -0.012 29.624 29.700 -0.106 0.000 0.746 54 E HN 0.438 nan 8.360 nan 0.000 0.452 55 Q N 0.002 119.706 119.800 -0.160 0.000 2.119 55 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 55 Q C 2.266 178.185 176.000 -0.134 0.000 0.972 55 Q CA 1.181 56.922 55.803 -0.103 0.000 0.847 55 Q CB -0.152 28.537 28.738 -0.082 0.000 0.903 55 Q HN 0.301 nan 8.270 nan 0.000 0.433 56 A N 1.104 123.787 122.820 -0.229 0.000 1.902 56 A HA -0.168 4.152 4.320 0.000 0.000 0.217 56 A C 2.044 179.688 177.584 0.101 0.000 1.181 56 A CA 1.018 52.978 52.037 -0.128 0.000 0.623 56 A CB -0.627 18.307 19.000 -0.111 0.000 0.818 56 A HN 0.288 nan 8.150 nan 0.000 0.443 57 I N -0.035 120.600 120.570 0.108 0.000 2.151 57 I HA -0.285 3.885 4.170 0.000 0.000 0.243 57 I C 2.930 179.267 176.117 0.367 0.000 1.080 57 I CA 1.797 63.267 61.300 0.283 0.000 1.339 57 I CB -0.265 37.792 38.000 0.095 0.000 1.039 57 I HN 0.510 nan 8.210 nan 0.000 0.409 58 S N 1.082 116.886 115.700 0.174 0.000 2.382 58 S HA -0.143 4.327 4.470 0.000 0.000 0.228 58 S C 2.023 176.677 174.600 0.090 0.000 1.027 58 S CA 1.090 59.361 58.200 0.119 0.000 0.991 58 S CB -0.396 62.841 63.200 0.061 0.000 0.823 58 S HN 0.382 nan 8.310 nan 0.000 0.469 59 I N -0.153 120.450 120.570 0.054 0.000 2.202 59 I HA -0.123 4.047 4.170 0.000 0.000 0.242 59 I C 2.166 178.322 176.117 0.066 0.000 1.091 59 I CA 1.383 62.680 61.300 -0.006 0.000 1.368 59 I CB -0.561 37.365 38.000 -0.123 0.000 1.058 59 I HN 0.284 nan 8.210 nan 0.000 0.410 60 Y N 0.801 121.260 120.300 0.264 0.000 2.256 60 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 60 Y C 2.710 178.832 175.900 0.370 0.000 1.155 60 Y CA 1.466 59.831 58.100 0.442 0.000 1.203 60 Y CB -0.673 38.154 38.460 0.612 0.000 0.980 60 Y HN 0.094 nan 8.280 nan 0.000 0.530 61 R N 0.663 121.293 120.500 0.215 0.000 2.091 61 R HA -0.195 4.145 4.340 0.000 0.000 0.238 61 R C 1.902 178.153 176.300 -0.083 0.000 1.136 61 R CA 1.966 57.803 56.100 -0.437 0.000 0.959 61 R CB -0.052 29.881 30.300 -0.612 0.000 0.856 61 R HN 0.265 nan 8.270 nan 0.000 0.437 62 K N -0.759 119.647 120.400 0.010 0.000 2.044 62 K HA 0.094 4.414 4.320 0.000 0.000 0.204 62 K C 2.085 178.693 176.600 0.013 0.000 1.045 62 K CA 1.006 57.291 56.287 -0.003 0.000 0.951 62 K CB -0.023 32.465 32.500 -0.021 0.000 0.738 62 K HN 0.188 nan 8.250 nan 0.000 0.443 63 A N 0.337 123.183 122.820 0.043 0.000 1.968 63 A HA -0.077 4.243 4.320 0.000 0.000 0.217 63 A C 1.804 179.463 177.584 0.124 0.000 1.169 63 A CA 1.045 53.036 52.037 -0.076 0.000 0.638 63 A CB -0.276 18.589 19.000 -0.225 0.000 0.812 63 A HN 0.317 nan 8.150 nan 0.000 0.446 64 F N -2.150 118.006 119.950 0.343 0.000 2.389 64 F HA 0.156 4.683 4.527 0.000 0.000 0.275 64 F C 2.080 178.170 175.800 0.483 0.000 1.009 64 F CA 0.603 58.959 58.000 0.594 0.000 1.187 64 F CB -0.515 38.971 39.000 0.811 0.000 1.139 64 F HN 0.375 nan 8.300 nan 0.000 0.613 65 W N 1.716 123.145 121.300 0.215 0.000 2.379 65 W HA -0.145 4.515 4.660 -0.000 0.000 0.307 65 W C 1.891 178.329 176.519 -0.135 0.000 1.200 65 W CA 2.260 59.585 57.345 -0.034 0.000 1.297 65 W CB -0.151 29.304 29.460 -0.009 0.000 1.140 65 W HN 0.203 nan 8.180 nan 0.000 0.507 66 E N -0.219 120.012 120.200 0.052 0.000 2.021 66 E HA -0.190 4.160 4.350 0.000 0.000 0.189 66 E C 2.191 178.696 176.600 -0.158 0.000 0.980 66 E CA 0.765 57.121 56.400 -0.073 0.000 0.803 66 E CB -0.489 29.188 29.700 -0.038 0.000 0.766 66 E HN 0.052 nan 8.360 nan 0.000 0.449 67 R N 0.056 120.452 120.500 -0.174 0.000 2.113 67 R HA -0.200 4.140 4.340 0.000 0.000 0.244 67 R C 1.006 176.982 176.300 -0.541 0.000 1.142 67 R CA 1.693 57.565 56.100 -0.380 0.000 0.953 67 R CB -0.112 29.892 30.300 -0.493 0.000 0.860 67 R HN 0.226 nan 8.270 nan 0.000 0.438 68 Y N -0.254 119.975 120.300 -0.118 0.000 2.607 68 Y HA 0.341 4.891 4.550 0.000 0.000 0.266 68 Y C -0.060 175.694 175.900 -0.243 0.000 1.178 68 Y CA -0.354 57.682 58.100 -0.107 0.000 1.226 68 Y CB 0.412 38.927 38.460 0.092 0.000 1.144 68 Y HN -0.003 nan 8.280 nan 0.000 0.528 69 R N -0.463 119.893 120.500 -0.240 0.000 3.405 69 R HA -0.265 4.075 4.340 0.000 0.000 0.258 69 R C 1.183 177.194 176.300 -0.482 0.000 1.030 69 R CA 0.419 56.316 56.100 -0.339 0.000 0.691 69 R CB -1.688 28.477 30.300 -0.224 0.000 1.093 69 R HN 0.449 nan 8.270 nan 0.000 0.448 70 A N 1.083 123.470 122.820 -0.721 0.000 2.121 70 A HA -0.164 4.156 4.320 0.000 0.000 0.218 70 A C 1.884 178.835 177.584 -1.054 0.000 1.154 70 A CA 1.409 52.966 52.037 -0.799 0.000 0.679 70 A CB -0.170 18.288 19.000 -0.903 0.000 0.795 70 A HN 0.636 nan 8.150 nan 0.000 0.458 71 D N -0.376 119.218 120.400 -1.344 0.000 2.269 71 D HA -0.109 4.531 4.640 0.000 0.000 0.208 71 D C 0.892 176.958 176.300 -0.390 0.000 0.963 71 D CA 0.483 53.960 54.000 -0.873 0.000 0.864 71 D CB -0.193 40.259 40.800 -0.579 0.000 0.936 71 D HN 0.589 nan 8.370 nan 0.000 0.505 75 E N 0.780 120.978 120.200 -0.004 0.000 2.085 75 E HA -0.204 4.146 4.350 0.000 0.000 0.194 75 E C 1.519 178.072 176.600 -0.078 0.000 0.994 75 E CA 1.665 58.025 56.400 -0.067 0.000 0.801 75 E CB -0.083 29.591 29.700 -0.042 0.000 0.743 75 E HN 0.532 nan 8.360 nan 0.000 0.453 76 A N 0.277 123.159 122.820 0.104 0.000 1.972 76 A HA -0.124 4.196 4.320 0.000 0.000 0.219 76 A C 2.340 180.072 177.584 0.247 0.000 1.169 76 A CA 1.312 53.508 52.037 0.264 0.000 0.635 76 A CB -0.418 18.712 19.000 0.216 0.000 0.810 76 A HN 0.222 nan 8.150 nan 0.000 0.446 77 V N -0.251 119.748 119.914 0.141 0.000 2.323 77 V HA -0.196 3.924 4.120 0.000 0.000 0.244 77 V C 3.052 179.277 176.094 0.218 0.000 1.041 77 V CA 1.724 64.087 62.300 0.105 0.000 1.025 77 V CB -1.275 30.535 31.823 -0.022 0.000 0.656 77 V HN 0.597 nan 8.190 nan 0.000 0.451 78 A N -0.014 122.940 122.820 0.224 0.000 1.917 78 A HA -0.233 4.087 4.320 0.000 0.000 0.219 78 A C 2.040 180.057 177.584 0.722 0.000 1.182 78 A CA 2.095 54.401 52.037 0.448 0.000 0.633 78 A CB -0.770 18.361 19.000 0.219 0.000 0.819 78 A HN 0.443 nan 8.150 nan 0.000 0.448 79 F N 0.138 120.430 119.950 0.570 0.000 2.095 79 F HA -0.194 4.333 4.527 0.000 0.000 0.298 79 F C 2.792 178.785 175.800 0.321 0.000 1.104 79 F CA 1.687 59.888 58.000 0.335 0.000 1.232 79 F CB -0.894 38.182 39.000 0.126 0.000 0.987 79 F HN 0.322 nan 8.300 nan 0.000 0.475 80 Q N -1.369 118.752 119.800 0.535 0.000 2.167 80 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 80 Q C 2.206 178.590 176.000 0.640 0.000 0.970 80 Q CA 1.258 57.355 55.803 0.490 0.000 0.855 80 Q CB -0.510 28.511 28.738 0.470 0.000 0.911 80 Q HN 0.406 nan 8.270 nan 0.000 0.438 81 F N 0.693 120.895 119.950 0.420 0.000 2.186 81 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 81 F C 1.824 177.921 175.800 0.496 0.000 1.090 81 F CA 0.795 59.031 58.000 0.393 0.000 1.307 81 F CB -0.504 38.603 39.000 0.178 0.000 1.019 81 F HN 0.001 nan 8.300 nan 0.000 0.489 82 F N 1.214 121.258 119.950 0.157 0.000 2.075 82 F HA -0.198 4.329 4.527 0.000 0.000 0.297 82 F C 2.347 178.034 175.800 -0.189 0.000 1.113 82 F CA 2.283 60.078 58.000 -0.341 0.000 1.218 82 F CB -0.857 37.896 39.000 -0.412 0.000 0.984 82 F HN 0.088 nan 8.300 nan 0.000 0.472 83 D N 0.080 120.597 120.400 0.194 0.000 2.116 83 D HA -0.242 4.398 4.640 0.000 0.000 0.193 83 D C 2.244 178.525 176.300 -0.031 0.000 0.998 83 D CA 1.723 55.770 54.000 0.079 0.000 0.836 83 D CB -0.371 40.516 40.800 0.145 0.000 0.951 83 D HN 0.341 nan 8.370 nan 0.000 0.449 84 A N -0.463 122.430 122.820 0.121 0.000 1.908 84 A HA -0.201 4.119 4.320 0.000 0.000 0.218 84 A C 2.569 180.129 177.584 -0.041 0.000 1.181 84 A CA 1.593 53.741 52.037 0.184 0.000 0.627 84 A CB -1.036 18.263 19.000 0.499 0.000 0.818 84 A HN 0.522 nan 8.150 nan 0.000 0.445 85 C N -1.394 117.736 119.300 -0.284 0.000 2.429 85 C HA -0.051 4.409 4.460 0.000 0.000 0.277 85 C C 2.747 177.349 174.990 -0.648 0.000 1.262 85 C CA 1.085 59.733 59.018 -0.617 0.000 1.733 85 C CB -1.197 25.940 27.740 -1.006 0.000 2.010 85 C HN 0.466 nan 8.230 nan 0.000 0.483 86 V N 1.668 121.227 119.914 -0.592 0.000 2.379 86 V HA -0.139 3.981 4.120 0.000 0.000 0.245 86 V C 2.126 178.068 176.094 -0.252 0.000 1.044 86 V CA 1.932 63.981 62.300 -0.418 0.000 1.036 86 V CB -0.635 30.931 31.823 -0.429 0.000 0.664 86 V HN 0.505 nan 8.190 nan 0.000 0.453 87 N N -0.449 118.084 118.700 -0.278 0.000 2.171 87 N HA -0.086 4.654 4.740 0.000 0.000 0.184 87 N C 1.703 177.028 175.510 -0.308 0.000 1.021 87 N CA 1.341 54.206 53.050 -0.308 0.000 0.854 87 N CB -0.253 37.965 38.487 -0.449 0.000 0.994 87 N HN 0.564 nan 8.380 nan 0.000 0.426 88 H N -1.291 117.759 119.070 -0.034 0.000 2.885 88 H HA 0.413 4.969 4.556 0.000 0.000 0.260 88 H C 0.830 176.111 175.328 -0.079 0.000 0.985 88 H CA 0.692 56.707 56.048 -0.055 0.000 1.210 88 H CB 0.788 30.388 29.762 -0.270 0.000 1.466 88 H HN 0.178 nan 8.280 nan 0.000 0.493 89 G N 0.136 108.916 108.800 -0.032 0.000 2.674 89 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 89 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 89 G C -0.200 174.675 174.900 -0.042 0.000 1.195 89 G CA -0.417 44.678 45.100 -0.009 0.000 0.776 89 G HN 0.146 nan 8.290 nan 0.000 0.654 90 Y N 1.406 121.743 120.300 0.062 0.000 2.114 90 Y HA 0.015 4.565 4.550 0.000 0.000 0.284 90 Y C 3.069 179.000 175.900 0.051 0.000 1.143 90 Y CA 2.815 60.942 58.100 0.045 0.000 1.135 90 Y CB -0.392 38.189 38.460 0.202 0.000 0.980 90 Y HN 0.797 nan 8.280 nan 0.000 0.499 91 G N -0.258 108.716 108.800 0.290 0.000 2.446 91 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 91 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 91 G C 1.349 176.324 174.900 0.126 0.000 1.168 91 G CA 1.359 46.592 45.100 0.221 0.000 0.771 91 G HN 0.459 nan 8.290 nan 0.000 0.551 92 N N 0.961 119.696 118.700 0.059 0.000 2.036 92 N HA -0.104 4.636 4.740 0.000 0.000 0.195 92 N C 2.540 178.001 175.510 -0.080 0.000 1.037 92 N CA 1.247 54.242 53.050 -0.090 0.000 0.855 92 N CB -0.222 38.071 38.487 -0.324 0.000 1.033 92 N HN 0.360 nan 8.380 nan 0.000 0.423 93 A N 0.994 123.826 122.820 0.020 0.000 1.902 93 A HA -0.033 4.287 4.320 0.000 0.000 0.217 93 A C 2.324 180.134 177.584 0.376 0.000 1.181 93 A CA 1.752 53.933 52.037 0.240 0.000 0.623 93 A CB -0.965 18.194 19.000 0.265 0.000 0.818 93 A HN 0.368 nan 8.150 nan 0.000 0.443 94 A N -0.190 122.785 122.820 0.258 0.000 1.877 94 A HA -0.060 4.260 4.320 0.000 0.000 0.216 94 A C 1.741 179.363 177.584 0.063 0.000 1.186 94 A CA 0.970 53.071 52.037 0.108 0.000 0.620 94 A CB -0.319 18.728 19.000 0.079 0.000 0.822 94 A HN 0.575 nan 8.150 nan 0.000 0.443 98 Q N 0.074 119.844 119.800 -0.050 0.000 2.050 98 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 98 Q C 1.880 177.884 176.000 0.007 0.000 0.980 98 Q CA 2.316 58.099 55.803 -0.033 0.000 0.840 98 Q CB -0.077 28.655 28.738 -0.011 0.000 0.898 98 Q HN 0.431 nan 8.270 nan 0.000 0.424 99 R N 0.183 120.709 120.500 0.045 0.000 2.091 99 R HA -0.134 4.206 4.340 0.000 0.000 0.238 99 R C 2.284 178.621 176.300 0.060 0.000 1.136 99 R CA 1.215 57.348 56.100 0.055 0.000 0.959 99 R CB -0.440 29.902 30.300 0.071 0.000 0.856 99 R HN 0.215 nan 8.270 nan 0.000 0.437 100 A N 1.240 124.117 122.820 0.094 0.000 1.933 100 A HA -0.072 4.248 4.320 0.000 0.000 0.218 100 A C 2.258 179.865 177.584 0.039 0.000 1.175 100 A CA 1.655 53.752 52.037 0.100 0.000 0.628 100 A CB -0.414 18.705 19.000 0.198 0.000 0.814 100 A HN 0.396 nan 8.150 nan 0.000 0.444 101 A N -1.884 120.936 122.820 -0.002 0.000 2.208 101 A HA 0.404 4.724 4.320 0.000 0.000 0.209 101 A C 1.748 179.324 177.584 -0.013 0.000 1.161 101 A CA 1.221 53.242 52.037 -0.027 0.000 0.782 101 A CB -0.860 18.100 19.000 -0.068 0.000 0.816 101 A HN 1.927 nan 8.150 nan 0.000 0.477 102 G N -0.948 107.853 108.800 0.001 0.000 2.149 102 G HA2 -0.066 3.894 3.960 0.000 0.000 0.235 102 G HA3 -0.066 3.894 3.960 0.000 0.000 0.235 102 G C 0.197 175.096 174.900 -0.002 0.000 1.018 102 G CA 0.514 45.616 45.100 0.004 0.000 0.728 102 G HN 1.735 nan 8.290 nan 0.000 0.508 103 V N -3.351 116.560 119.914 -0.006 0.000 2.919 103 V HA 0.930 5.050 4.120 0.000 0.000 0.316 103 V C -2.077 174.018 176.094 0.002 0.000 1.077 103 V CA -3.021 59.275 62.300 -0.007 0.000 0.977 103 V CB 1.772 33.583 31.823 -0.020 0.000 1.039 103 V HN 0.030 nan 8.190 nan 0.000 0.441 104 P HA 0.148 nan 4.420 nan 0.000 0.264 104 P C -0.790 176.520 177.300 0.017 0.000 1.193 104 P CA 0.341 63.449 63.100 0.012 0.000 0.763 104 P CB 0.136 31.842 31.700 0.010 0.000 0.810 105 D N 2.373 122.789 120.400 0.026 0.000 2.639 105 D HA -0.003 4.637 4.640 0.000 0.000 0.233 105 D C 0.029 176.356 176.300 0.046 0.000 1.161 105 D CA -0.369 53.652 54.000 0.036 0.000 1.003 105 D CB -0.060 40.766 40.800 0.044 0.000 1.034 105 D HN 0.303 nan 8.370 nan 0.000 0.514 106 D N 0.314 120.740 120.400 0.043 0.000 2.340 106 D HA 0.069 4.709 4.640 0.000 0.000 0.220 106 D C 1.577 177.919 176.300 0.071 0.000 1.039 106 D CA 0.394 54.423 54.000 0.049 0.000 0.866 106 D CB 0.028 40.849 40.800 0.035 0.000 0.913 106 D HN 0.503 nan 8.370 nan 0.000 0.523 107 G N -0.532 108.322 108.800 0.090 0.000 2.217 107 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 107 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 107 G C 0.089 175.103 174.900 0.189 0.000 0.990 107 G CA 0.154 45.343 45.100 0.148 0.000 0.627 107 G HN 0.374 nan 8.290 nan 0.000 0.522 108 V N 2.990 122.969 119.914 0.108 0.000 2.383 108 V HA 0.470 4.590 4.120 0.000 0.000 0.275 108 V C 0.610 176.742 176.094 0.064 0.000 1.036 108 V CA -0.754 61.593 62.300 0.078 0.000 0.889 108 V CB 1.531 33.368 31.823 0.023 0.000 0.985 108 V HN 0.236 nan 8.190 nan 0.000 0.459 109 I N 5.655 126.280 120.570 0.093 0.000 2.257 109 I HA 0.399 4.569 4.170 0.000 0.000 0.290 109 I C 0.925 177.023 176.117 -0.032 0.000 1.137 109 I CA 0.578 61.897 61.300 0.032 0.000 1.255 109 I CB 0.049 38.105 38.000 0.093 0.000 1.485 109 I HN 0.722 nan 8.210 nan 0.000 0.534 110 G N 3.014 111.789 108.800 -0.042 0.000 3.135 110 G HA2 0.541 4.501 3.960 0.000 0.000 0.159 110 G HA3 0.541 4.501 3.960 0.000 0.000 0.159 110 G C 0.913 175.777 174.900 -0.060 0.000 1.244 110 G CA 0.297 45.363 45.100 -0.056 0.000 0.965 110 G HN 0.389 nan 8.290 nan 0.000 0.599 111 A N -1.161 121.627 122.820 -0.053 0.000 1.902 111 A HA 0.050 4.370 4.320 0.000 0.000 0.217 111 A C 2.486 180.041 177.584 -0.049 0.000 1.181 111 A CA 2.253 54.259 52.037 -0.051 0.000 0.623 111 A CB -0.793 18.182 19.000 -0.042 0.000 0.818 111 A HN 0.490 nan 8.150 nan 0.000 0.443 112 V N -0.281 119.608 119.914 -0.041 0.000 2.307 112 V HA -0.196 3.924 4.120 0.000 0.000 0.245 112 V C 2.802 178.868 176.094 -0.047 0.000 1.045 112 V CA 2.264 64.541 62.300 -0.037 0.000 1.024 112 V CB -0.795 31.012 31.823 -0.027 0.000 0.651 112 V HN 0.561 nan 8.190 nan 0.000 0.449 113 S N 0.162 115.830 115.700 -0.054 0.000 2.359 113 S HA -0.144 4.326 4.470 0.000 0.000 0.224 113 S C 1.918 176.461 174.600 -0.095 0.000 1.035 113 S CA 1.605 59.760 58.200 -0.074 0.000 1.018 113 S CB -0.382 62.769 63.200 -0.081 0.000 0.876 113 S HN 0.443 nan 8.310 nan 0.000 0.448 114 L N 1.251 122.418 121.223 -0.095 0.000 2.093 114 L HA -0.080 4.260 4.340 0.000 0.000 0.208 114 L C 2.593 179.412 176.870 -0.085 0.000 1.085 114 L CA 1.159 55.936 54.840 -0.106 0.000 0.755 114 L CB -0.419 41.576 42.059 -0.107 0.000 0.904 114 L HN 0.281 nan 8.230 nan 0.000 0.435 115 K N 0.508 120.868 120.400 -0.067 0.000 2.057 115 K HA -0.206 4.114 4.320 0.000 0.000 0.207 115 K C 2.092 178.662 176.600 -0.051 0.000 1.049 115 K CA 1.438 57.694 56.287 -0.053 0.000 0.931 115 K CB -0.036 32.438 32.500 -0.042 0.000 0.714 115 K HN 0.277 nan 8.250 nan 0.000 0.440 116 A N 1.344 124.132 122.820 -0.054 0.000 1.873 116 A HA -0.097 4.223 4.320 0.000 0.000 0.215 116 A C 2.089 179.637 177.584 -0.059 0.000 1.186 116 A CA 1.238 53.245 52.037 -0.049 0.000 0.616 116 A CB -0.494 18.478 19.000 -0.047 0.000 0.823 116 A HN 0.324 nan 8.150 nan 0.000 0.442 117 I N 0.225 120.744 120.570 -0.084 0.000 2.163 117 I HA -0.276 3.894 4.170 0.000 0.000 0.243 117 I C 1.888 177.958 176.117 -0.078 0.000 1.085 117 I CA 1.333 62.570 61.300 -0.104 0.000 1.347 117 I CB -0.331 37.577 38.000 -0.154 0.000 1.044 117 I HN 0.353 nan 8.210 nan 0.000 0.408 118 N N -0.136 118.522 118.700 -0.070 0.000 2.446 118 N HA -0.024 4.716 4.740 0.000 0.000 0.179 118 N C 1.801 177.289 175.510 -0.037 0.000 1.054 118 N CA 0.744 53.762 53.050 -0.053 0.000 0.905 118 N CB 0.279 38.732 38.487 -0.056 0.000 0.973 118 N HN 0.231 nan 8.380 nan 0.000 0.448 119 S N 0.506 116.185 115.700 -0.035 0.000 2.439 119 S HA 0.177 4.647 4.470 0.000 0.000 0.224 119 S C 0.957 175.546 174.600 -0.018 0.000 1.029 119 S CA -0.038 58.147 58.200 -0.025 0.000 0.946 119 S CB 0.414 63.599 63.200 -0.024 0.000 0.797 119 S HN 0.159 nan 8.310 nan 0.000 0.504 120 L N 2.761 123.971 121.223 -0.020 0.000 2.397 120 L HA 0.261 4.601 4.340 0.000 0.000 0.271 120 L C -2.372 174.494 176.870 -0.006 0.000 1.148 120 L CA -2.070 52.763 54.840 -0.012 0.000 0.825 120 L CB -0.125 41.927 42.059 -0.012 0.000 1.117 120 L HN -0.033 nan 8.230 nan 0.000 0.456 121 P HA -0.064 nan 4.420 nan 0.000 0.264 121 P C 0.349 177.656 177.300 0.013 0.000 1.183 121 P CA 0.134 63.238 63.100 0.007 0.000 0.763 121 P CB 0.574 32.279 31.700 0.008 0.000 0.807 122 E N 3.485 123.697 120.200 0.020 0.000 2.051 122 E HA -0.294 4.056 4.350 0.000 0.000 0.192 122 E C 1.617 178.245 176.600 0.048 0.000 0.991 122 E CA 1.529 57.947 56.400 0.030 0.000 0.799 122 E CB -0.199 29.526 29.700 0.042 0.000 0.748 122 E HN 0.472 nan 8.360 nan 0.000 0.449 123 N N 1.000 119.729 118.700 0.048 0.000 2.149 123 N HA -0.222 4.518 4.740 0.000 0.000 0.188 123 N C 1.105 176.643 175.510 0.048 0.000 1.019 123 N CA 1.873 54.954 53.050 0.052 0.000 0.857 123 N CB -0.628 37.874 38.487 0.025 0.000 0.997 123 N HN 0.179 nan 8.380 nan 0.000 0.426 124 D N 0.648 121.068 120.400 0.034 0.000 2.097 124 D HA -0.091 4.549 4.640 0.000 0.000 0.197 124 D C 2.090 178.418 176.300 0.047 0.000 0.984 124 D CA 0.553 54.572 54.000 0.033 0.000 0.826 124 D CB -0.493 40.319 40.800 0.020 0.000 0.973 124 D HN 0.235 nan 8.370 nan 0.000 0.460 125 L N 0.554 121.801 121.223 0.040 0.000 2.012 125 L HA -0.122 4.218 4.340 0.000 0.000 0.210 125 L C 2.119 179.049 176.870 0.102 0.000 1.073 125 L CA 1.508 56.374 54.840 0.043 0.000 0.748 125 L CB -0.474 41.584 42.059 -0.001 0.000 0.891 125 L HN 0.025 nan 8.230 nan 0.000 0.431 126 L N -1.481 119.810 121.223 0.114 0.000 2.156 126 L HA -0.148 4.192 4.340 0.000 0.000 0.208 126 L C 2.410 179.390 176.870 0.183 0.000 1.095 126 L CA 0.567 55.522 54.840 0.191 0.000 0.770 126 L CB -0.493 41.671 42.059 0.175 0.000 0.914 126 L HN 0.354 nan 8.230 nan 0.000 0.439 127 L N 0.158 121.453 121.223 0.120 0.000 2.012 127 L HA -0.212 4.128 4.340 0.000 0.000 0.210 127 L C 2.736 179.664 176.870 0.097 0.000 1.073 127 L CA 1.797 56.691 54.840 0.090 0.000 0.748 127 L CB -0.379 41.715 42.059 0.058 0.000 0.891 127 L HN 0.089 nan 8.230 nan 0.000 0.431 128 R N -1.714 118.851 120.500 0.109 0.000 2.092 128 R HA -0.165 4.175 4.340 0.000 0.000 0.231 128 R C 2.239 178.638 176.300 0.165 0.000 1.119 128 R CA 1.575 57.742 56.100 0.112 0.000 0.970 128 R CB -0.655 29.702 30.300 0.095 0.000 0.864 128 R HN 0.344 nan 8.270 nan 0.000 0.440 129 F N 2.253 122.228 119.950 0.042 0.000 2.075 129 F HA -0.167 4.360 4.527 0.000 0.000 0.297 129 F C 1.491 177.336 175.800 0.074 0.000 1.113 129 F CA 1.699 59.733 58.000 0.056 0.000 1.218 129 F CB -0.443 38.596 39.000 0.065 0.000 0.984 129 F HN -0.066 nan 8.300 nan 0.000 0.472 130 N N 0.135 118.846 118.700 0.018 0.000 2.166 130 N HA -0.115 4.625 4.740 0.000 0.000 0.186 130 N C 1.986 177.461 175.510 -0.057 0.000 1.019 130 N CA 1.262 54.253 53.050 -0.097 0.000 0.856 130 N CB -0.439 38.036 38.487 -0.020 0.000 0.993 130 N HN 0.371 nan 8.380 nan 0.000 0.426 131 A N 1.377 124.198 122.820 0.003 0.000 1.883 131 A HA -0.190 4.130 4.320 0.000 0.000 0.217 131 A C 1.998 179.597 177.584 0.025 0.000 1.186 131 A CA 1.357 53.407 52.037 0.023 0.000 0.624 131 A CB -0.361 18.662 19.000 0.038 0.000 0.822 131 A HN 0.165 nan 8.150 nan 0.000 0.444 132 E N -0.127 120.077 120.200 0.007 0.000 2.110 132 E HA -0.172 4.178 4.350 0.000 0.000 0.193 132 E C 2.250 178.847 176.600 -0.004 0.000 0.988 132 E CA 1.050 57.458 56.400 0.013 0.000 0.804 132 E CB -0.332 29.384 29.700 0.027 0.000 0.745 132 E HN 0.635 nan 8.360 nan 0.000 0.458 133 R N 0.297 120.740 120.500 -0.095 0.000 2.066 133 R HA -0.035 4.305 4.340 0.000 0.000 0.232 133 R C 2.691 179.186 176.300 0.324 0.000 1.131 133 R CA 0.803 56.910 56.100 0.011 0.000 0.955 133 R CB -0.445 29.855 30.300 -0.000 0.000 0.851 133 R HN 0.132 nan 8.270 nan 0.000 0.432 134 L N 0.385 121.770 121.223 0.269 0.000 2.042 134 L HA -0.199 4.141 4.340 0.000 0.000 0.210 134 L C 2.442 179.457 176.870 0.243 0.000 1.076 134 L CA 1.105 56.152 54.840 0.346 0.000 0.749 134 L CB -0.446 41.715 42.059 0.169 0.000 0.893 134 L HN 0.024 nan 8.230 nan 0.000 0.432 135 V N -0.597 119.405 119.914 0.147 0.000 2.332 135 V HA -0.341 3.779 4.120 0.000 0.000 0.248 135 V C 2.191 178.338 176.094 0.089 0.000 1.055 135 V CA 2.086 64.441 62.300 0.090 0.000 1.038 135 V CB -0.648 31.218 31.823 0.071 0.000 0.651 135 V HN 0.354 nan 8.190 nan 0.000 0.450 136 F N -0.137 119.804 119.950 -0.015 0.000 2.075 136 F HA -0.234 4.293 4.527 0.000 0.000 0.297 136 F C 2.283 178.051 175.800 -0.053 0.000 1.113 136 F CA 2.019 59.977 58.000 -0.070 0.000 1.218 136 F CB -0.408 38.479 39.000 -0.189 0.000 0.984 136 F HN 0.212 nan 8.300 nan 0.000 0.472 137 Y N 0.553 120.859 120.300 0.010 0.000 2.509 137 Y HA -0.066 4.484 4.550 0.000 0.000 0.293 137 Y C 2.176 178.019 175.900 -0.094 0.000 1.133 137 Y CA 1.592 59.601 58.100 -0.153 0.000 1.283 137 Y CB -0.287 37.779 38.460 -0.656 0.000 1.001 137 Y HN 0.192 nan 8.280 nan 0.000 0.555 138 T N -3.286 111.249 114.554 -0.031 0.000 3.040 138 T HA 0.178 4.528 4.350 0.000 0.000 0.266 138 T C 0.724 175.302 174.700 -0.204 0.000 1.005 138 T CA -0.453 61.533 62.100 -0.190 0.000 0.906 138 T CB -0.082 68.631 68.868 -0.258 0.000 1.082 138 T HN 0.037 nan 8.240 nan 0.000 0.531 142 T N -1.959 112.506 114.554 -0.147 0.000 3.028 142 T HA 0.379 4.729 4.350 0.000 0.000 0.250 142 T C 0.888 175.484 174.700 -0.174 0.000 0.979 142 T CA -0.202 61.789 62.100 -0.181 0.000 1.004 142 T CB 0.089 68.798 68.868 -0.265 0.000 1.120 142 T HN 0.232 nan 8.240 nan 0.000 0.482 143 F N 4.474 124.244 119.950 -0.301 0.000 2.628 143 F HA 0.380 4.907 4.527 -0.000 0.000 0.362 143 F C 0.551 176.270 175.800 -0.135 0.000 1.148 143 F CA 0.901 58.726 58.000 -0.293 0.000 1.352 143 F CB 0.576 39.440 39.000 -0.226 0.000 1.081 143 F HN 0.438 nan 8.300 nan 0.000 0.605 144 T N 0.402 114.342 114.554 -1.023 0.000 2.864 144 T HA 0.295 4.645 4.350 0.000 0.000 0.299 144 T C 0.635 174.850 174.700 -0.808 0.000 1.166 144 T CA -0.247 61.503 62.100 -0.583 0.000 1.007 144 T CB 1.122 69.922 68.868 -0.113 0.000 1.219 144 T HN 0.639 nan 8.240 nan 0.000 0.506 145 S N 0.376 115.804 115.700 -0.454 0.000 2.419 145 S HA -0.114 4.356 4.470 0.000 0.000 0.235 145 S C 1.442 175.808 174.600 -0.390 0.000 1.019 145 S CA 0.918 58.884 58.200 -0.390 0.000 0.982 145 S CB -1.161 61.779 63.200 -0.433 0.000 0.789 145 S HN 0.643 nan 8.310 nan 0.000 0.490 146 F N 2.256 122.097 119.950 -0.181 0.000 2.546 146 F HA 0.212 4.739 4.527 0.000 0.000 0.298 146 F C 2.387 178.150 175.800 -0.061 0.000 1.120 146 F CA 0.453 58.392 58.000 -0.100 0.000 1.456 146 F CB -0.541 38.399 39.000 -0.100 0.000 1.088 146 F HN 0.416 nan 8.300 nan 0.000 0.572 147 G N -0.511 108.268 108.800 -0.036 0.000 3.189 147 G HA2 -0.009 3.951 3.960 0.000 0.000 0.225 147 G HA3 -0.009 3.951 3.960 0.000 0.000 0.225 147 G C 1.475 176.623 174.900 0.413 0.000 1.159 147 G CA -0.213 45.005 45.100 0.196 0.000 0.763 147 G HN 0.220 nan 8.290 nan 0.000 0.549 148 K N 0.370 120.942 120.400 0.286 0.000 2.097 148 K HA -0.062 4.258 4.320 0.000 0.000 0.206 148 K C 2.691 179.443 176.600 0.253 0.000 1.049 148 K CA 1.065 57.548 56.287 0.326 0.000 0.933 148 K CB -0.161 32.458 32.500 0.198 0.000 0.717 148 K HN 0.258 nan 8.250 nan 0.000 0.442 149 G N 0.535 109.454 108.800 0.198 0.000 2.442 149 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 149 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 149 G C 1.256 176.239 174.900 0.138 0.000 1.141 149 G CA 0.658 45.841 45.100 0.138 0.000 0.763 149 G HN 0.480 nan 8.290 nan 0.000 0.554 150 W N 0.843 122.137 121.300 -0.011 0.000 2.358 150 W HA -0.091 4.569 4.660 0.000 0.000 0.303 150 W C 2.440 178.892 176.519 -0.112 0.000 1.208 150 W CA 1.629 58.893 57.345 -0.135 0.000 1.274 150 W CB -0.146 29.090 29.460 -0.374 0.000 1.138 150 W HN 0.032 nan 8.180 nan 0.000 0.515 151 V N 1.207 121.359 119.914 0.396 0.000 2.343 151 V HA -0.311 3.809 4.120 0.000 0.000 0.247 151 V C 2.514 178.606 176.094 -0.003 0.000 1.051 151 V CA 2.310 64.775 62.300 0.274 0.000 1.036 151 V CB -1.061 30.994 31.823 0.386 0.000 0.654 151 V HN 0.222 nan 8.190 nan 0.000 0.451 152 R N 0.270 120.783 120.500 0.022 0.000 2.083 152 R HA -0.236 4.104 4.340 0.000 0.000 0.237 152 R C 2.570 178.809 176.300 -0.102 0.000 1.137 152 R CA 2.254 58.341 56.100 -0.022 0.000 0.951 152 R CB -0.337 29.967 30.300 0.006 0.000 0.851 152 R HN 0.514 nan 8.270 nan 0.000 0.434 153 R N 0.028 120.426 120.500 -0.170 0.000 2.081 153 R HA -0.095 4.245 4.340 0.000 0.000 0.235 153 R C 1.937 178.058 176.300 -0.298 0.000 1.131 153 R CA 1.798 57.763 56.100 -0.226 0.000 0.960 153 R CB -0.237 29.910 30.300 -0.255 0.000 0.856 153 R HN 0.160 nan 8.270 nan 0.000 0.436 154 V N 1.321 120.946 119.914 -0.483 0.000 2.453 154 V HA -0.129 3.991 4.120 0.000 0.000 0.247 154 V C 2.589 178.549 176.094 -0.222 0.000 1.048 154 V CA 1.694 63.721 62.300 -0.456 0.000 1.049 154 V CB -0.678 30.640 31.823 -0.840 0.000 0.672 154 V HN 0.566 nan 8.190 nan 0.000 0.457 155 A N -0.524 122.200 122.820 -0.160 0.000 1.940 155 A HA -0.302 4.018 4.320 0.000 0.000 0.219 155 A C 2.187 179.744 177.584 -0.045 0.000 1.176 155 A CA 1.979 53.975 52.037 -0.068 0.000 0.631 155 A CB -0.469 18.510 19.000 -0.035 0.000 0.814 155 A HN 0.634 nan 8.150 nan 0.000 0.446 156 Q N -0.398 119.365 119.800 -0.061 0.000 2.084 156 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 156 Q C 1.846 177.846 176.000 -0.000 0.000 0.978 156 Q CA 1.442 57.228 55.803 -0.029 0.000 0.844 156 Q CB -0.250 28.458 28.738 -0.049 0.000 0.898 156 Q HN 0.640 nan 8.270 nan 0.000 0.426 157 N N 0.916 119.596 118.700 -0.033 0.000 2.069 157 N HA -0.167 4.573 4.740 0.000 0.000 0.191 157 N C 1.710 177.257 175.510 0.062 0.000 1.031 157 N CA 0.905 53.963 53.050 0.013 0.000 0.852 157 N CB -0.354 38.122 38.487 -0.018 0.000 1.018 157 N HN 0.201 nan 8.380 nan 0.000 0.423 158 L N 0.687 121.924 121.223 0.023 0.000 2.017 158 L HA -0.082 4.258 4.340 0.000 0.000 0.208 158 L C 2.004 178.901 176.870 0.045 0.000 1.073 158 L CA 1.009 55.870 54.840 0.035 0.000 0.745 158 L CB -0.211 41.854 42.059 0.011 0.000 0.894 158 L HN 0.089 nan 8.230 nan 0.000 0.432 159 I N -0.871 119.722 120.570 0.039 0.000 2.163 159 I HA -0.401 3.769 4.170 0.000 0.000 0.243 159 I C 2.487 178.636 176.117 0.053 0.000 1.085 159 I CA 1.730 63.053 61.300 0.038 0.000 1.347 159 I CB -0.464 37.556 38.000 0.034 0.000 1.044 159 I HN 0.382 nan 8.210 nan 0.000 0.408 160 H N 0.865 119.936 119.070 0.002 0.000 2.352 160 H HA -0.127 4.429 4.556 0.000 0.000 0.299 160 H C 2.080 177.419 175.328 0.019 0.000 1.097 160 H CA 1.760 57.813 56.048 0.009 0.000 1.311 160 H CB 0.011 29.778 29.762 0.008 0.000 1.377 160 H HN 0.329 nan 8.280 nan 0.000 0.504 161 A N -0.299 122.580 122.820 0.098 0.000 2.209 161 A HA -0.048 4.272 4.320 0.000 0.000 0.212 161 A C 2.291 179.876 177.584 0.002 0.000 1.158 161 A CA 1.061 53.131 52.037 0.055 0.000 0.742 161 A CB -0.562 18.500 19.000 0.103 0.000 0.790 161 A HN 0.601 nan 8.150 nan 0.000 0.472 162 S N -1.165 114.526 115.700 -0.015 0.000 2.562 162 S HA 0.537 5.007 4.470 0.000 0.000 0.221 162 S C 0.848 175.427 174.600 -0.035 0.000 0.975 162 S CA 0.403 58.595 58.200 -0.014 0.000 0.918 162 S CB -0.259 62.938 63.200 -0.005 0.000 0.772 162 S HN 0.821 nan 8.310 nan 0.000 0.531 163 A N 1.630 124.406 122.820 -0.074 0.000 2.392 163 A HA 0.705 5.025 4.320 0.000 0.000 0.283 163 A C -0.913 176.619 177.584 -0.087 0.000 1.197 163 A CA -0.619 51.371 52.037 -0.078 0.000 0.895 163 A CB 0.535 19.476 19.000 -0.098 0.000 1.400 163 A HN 0.469 nan 8.150 nan 0.000 0.461 164 D N -0.369 119.988 120.400 -0.070 0.000 2.277 164 D HA 0.512 5.152 4.640 0.000 0.000 0.250 164 D C -0.245 176.018 176.300 -0.063 0.000 1.032 164 D CA -0.453 53.517 54.000 -0.051 0.000 0.947 164 D CB 0.705 41.490 40.800 -0.026 0.000 1.159 164 D HN 0.482 nan 8.370 nan 0.000 0.460 165 N N 0.000 118.684 118.700 -0.026 0.000 1.763 165 N HA 0.000 4.740 4.740 0.000 0.000 0.220 165 N CA 0.000 53.051 53.050 0.002 0.000 0.885 165 N CB 0.000 38.516 38.487 0.048 0.000 1.341 165 N HN 0.000 nan 8.380 nan 0.000 0.667