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 1twh_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 0.307 120.713 120.400 0.011 0.000 3.279 2 D HA 0.157 4.797 4.640 0.000 0.000 0.336 2 D C 1.146 177.456 176.300 0.016 0.000 1.512 2 D CA 0.165 54.173 54.000 0.014 0.000 0.754 2 D CB 0.640 41.449 40.800 0.015 0.000 1.278 2 D HN 0.200 nan 8.370 nan 0.000 0.553 3 Q N 0.547 120.355 119.800 0.014 0.000 2.118 3 Q HA -0.181 4.159 4.340 0.000 0.000 0.211 3 Q C 1.030 177.040 176.000 0.017 0.000 0.998 3 Q CA 1.617 57.428 55.803 0.014 0.000 0.872 3 Q CB -0.130 28.615 28.738 0.012 0.000 0.925 3 Q HN 0.335 nan 8.270 nan 0.000 0.414 4 E N -1.055 119.156 120.200 0.019 0.000 2.630 4 E HA 0.137 4.487 4.350 0.000 0.000 0.218 4 E C 0.736 177.352 176.600 0.026 0.000 0.977 4 E CA -0.130 56.283 56.400 0.021 0.000 1.038 4 E CB 0.111 29.822 29.700 0.019 0.000 1.051 4 E HN 0.426 nan 8.360 nan 0.000 0.487 5 N N 1.464 120.180 118.700 0.027 0.000 2.415 5 N HA -0.112 4.628 4.740 0.000 0.000 0.176 5 N C 1.637 177.170 175.510 0.039 0.000 1.042 5 N CA 0.700 53.769 53.050 0.032 0.000 0.902 5 N CB 0.565 39.069 38.487 0.029 0.000 0.986 5 N HN 0.108 nan 8.380 nan 0.000 0.447 6 E N 0.893 121.114 120.200 0.035 0.000 2.099 6 E HA 0.029 4.379 4.350 0.000 0.000 0.191 6 E C 1.993 178.623 176.600 0.050 0.000 0.962 6 E CA 0.379 56.802 56.400 0.039 0.000 0.826 6 E CB 0.098 29.815 29.700 0.029 0.000 0.788 6 E HN 0.148 nan 8.360 nan 0.000 0.461 7 R N 0.800 121.326 120.500 0.044 0.000 2.143 7 R HA -0.206 4.134 4.340 0.000 0.000 0.239 7 R C 2.214 178.544 176.300 0.050 0.000 1.126 7 R CA 1.677 57.804 56.100 0.046 0.000 0.927 7 R CB -1.132 29.187 30.300 0.032 0.000 0.860 7 R HN 0.297 nan 8.270 nan 0.000 0.433 8 N N 0.816 119.542 118.700 0.044 0.000 2.242 8 N HA -0.192 4.548 4.740 0.000 0.000 0.191 8 N C 1.816 177.365 175.510 0.064 0.000 1.005 8 N CA 1.567 54.645 53.050 0.047 0.000 0.877 8 N CB -0.135 38.379 38.487 0.045 0.000 0.983 8 N HN 0.330 nan 8.380 nan 0.000 0.439 9 I N -0.719 119.901 120.570 0.084 0.000 2.339 9 I HA -0.129 4.041 4.170 0.000 0.000 0.245 9 I C 2.489 178.677 176.117 0.119 0.000 1.096 9 I CA 0.373 61.747 61.300 0.124 0.000 1.408 9 I CB -0.597 37.494 38.000 0.152 0.000 1.092 9 I HN -0.054 nan 8.210 nan 0.000 0.423 10 S N 1.044 116.829 115.700 0.142 0.000 2.369 10 S HA -0.252 4.218 4.470 0.000 0.000 0.225 10 S C 2.229 176.888 174.600 0.098 0.000 1.043 10 S CA 1.861 60.206 58.200 0.241 0.000 1.074 10 S CB -0.254 63.056 63.200 0.183 0.000 0.962 10 S HN 0.299 nan 8.310 nan 0.000 0.433 11 R N 0.114 120.633 120.500 0.031 0.000 2.113 11 R HA -0.164 4.176 4.340 0.000 0.000 0.244 11 R C 2.370 178.638 176.300 -0.054 0.000 1.142 11 R CA 1.836 57.919 56.100 -0.030 0.000 0.953 11 R CB -0.651 29.640 30.300 -0.014 0.000 0.860 11 R HN 0.419 nan 8.270 nan 0.000 0.438 12 L N -0.095 121.120 121.223 -0.013 0.000 2.141 12 L HA -0.129 4.211 4.340 0.000 0.000 0.209 12 L C 1.977 178.758 176.870 -0.149 0.000 1.094 12 L CA 1.453 56.291 54.840 -0.003 0.000 0.763 12 L CB -0.375 41.734 42.059 0.083 0.000 0.908 12 L HN 0.270 nan 8.230 nan 0.000 0.437 13 W N 0.749 121.713 121.300 -0.560 0.000 2.381 13 W HA -0.113 4.547 4.660 0.000 0.000 0.301 13 W C 2.434 178.703 176.519 -0.417 0.000 1.205 13 W CA 1.417 58.195 57.345 -0.945 0.000 1.285 13 W CB -0.244 28.631 29.460 -0.976 0.000 1.133 13 W HN 0.013 nan 8.180 nan 0.000 0.521 14 R N 0.219 120.278 120.500 -0.735 0.000 2.075 14 R HA -0.059 4.282 4.340 0.000 0.000 0.232 14 R C 2.294 178.357 176.300 -0.395 0.000 1.126 14 R CA 1.562 57.231 56.100 -0.718 0.000 0.963 14 R CB -1.318 28.684 30.300 -0.496 0.000 0.858 14 R HN 0.271 nan 8.270 nan 0.000 0.435 15 A N 0.705 123.391 122.820 -0.223 0.000 2.015 15 A HA -0.147 4.173 4.320 0.000 0.000 0.219 15 A C 1.845 179.414 177.584 -0.025 0.000 1.163 15 A CA 0.736 52.707 52.037 -0.111 0.000 0.646 15 A CB -0.511 18.471 19.000 -0.029 0.000 0.806 15 A HN 0.316 nan 8.150 nan 0.000 0.448 16 F N 0.828 120.683 119.950 -0.160 0.000 2.259 16 F HA -0.045 4.482 4.527 0.000 0.000 0.298 16 F C 2.154 177.906 175.800 -0.080 0.000 1.088 16 F CA 1.289 59.267 58.000 -0.036 0.000 1.358 16 F CB -0.297 38.648 39.000 -0.091 0.000 1.040 16 F HN 0.269 nan 8.300 nan 0.000 0.505 17 R N -0.182 120.145 120.500 -0.288 0.000 2.096 17 R HA -0.169 4.171 4.340 0.000 0.000 0.240 17 R C 1.899 178.041 176.300 -0.264 0.000 1.139 17 R CA 2.351 58.243 56.100 -0.346 0.000 0.952 17 R CB -0.806 29.237 30.300 -0.427 0.000 0.854 17 R HN 0.263 nan 8.270 nan 0.000 0.436 18 T N 0.391 114.806 114.554 -0.232 0.000 2.777 18 T HA -0.072 4.278 4.350 0.000 0.000 0.266 18 T C 1.837 176.430 174.700 -0.178 0.000 1.040 18 T CA 1.405 63.393 62.100 -0.187 0.000 1.141 18 T CB -0.124 68.638 68.868 -0.177 0.000 0.868 18 T HN 0.078 nan 8.240 nan 0.000 0.444 19 V N 1.671 121.483 119.914 -0.169 0.000 2.490 19 V HA -0.147 3.973 4.120 0.000 0.000 0.250 19 V C 2.532 178.563 176.094 -0.104 0.000 1.061 19 V CA 1.289 63.488 62.300 -0.168 0.000 1.064 19 V CB -0.494 31.314 31.823 -0.024 0.000 0.670 19 V HN 0.373 nan 8.190 nan 0.000 0.461 20 K N 0.264 120.562 120.400 -0.170 0.000 2.057 20 K HA -0.143 4.177 4.320 0.000 0.000 0.206 20 K C 2.104 178.636 176.600 -0.113 0.000 1.050 20 K CA 1.330 57.517 56.287 -0.167 0.000 0.935 20 K CB -0.272 32.009 32.500 -0.366 0.000 0.715 20 K HN 0.543 nan 8.250 nan 0.000 0.439 21 E N 0.806 120.938 120.200 -0.113 0.000 2.077 21 E HA -0.131 4.219 4.350 0.000 0.000 0.193 21 E C 1.993 178.563 176.600 -0.050 0.000 0.989 21 E CA 1.126 57.503 56.400 -0.038 0.000 0.800 21 E CB -0.089 29.617 29.700 0.010 0.000 0.746 21 E HN 0.198 nan 8.360 nan 0.000 0.452 22 M N 0.374 119.865 119.600 -0.181 0.000 2.159 22 M HA -0.164 4.316 4.480 0.000 0.000 0.263 22 M C 2.080 178.207 176.300 -0.289 0.000 1.063 22 M CA 1.204 56.209 55.300 -0.492 0.000 1.110 22 M CB 0.082 32.208 32.600 -0.789 0.000 1.374 22 M HN 0.019 nan 8.290 nan 0.000 0.411 23 V N 1.036 120.851 119.914 -0.164 0.000 2.287 23 V HA -0.326 3.794 4.120 0.000 0.000 0.248 23 V C 2.407 178.534 176.094 0.055 0.000 1.053 23 V CA 2.346 64.599 62.300 -0.077 0.000 1.027 23 V CB -0.752 31.063 31.823 -0.013 0.000 0.646 23 V HN 0.571 nan 8.190 nan 0.000 0.447 24 K N -0.158 120.252 120.400 0.017 0.000 2.057 24 K HA -0.222 4.098 4.320 0.000 0.000 0.207 24 K C 1.752 178.381 176.600 0.048 0.000 1.049 24 K CA 1.983 58.290 56.287 0.033 0.000 0.931 24 K CB -0.248 32.242 32.500 -0.016 0.000 0.714 24 K HN 0.519 nan 8.250 nan 0.000 0.440 25 D N 0.259 120.683 120.400 0.040 0.000 2.264 25 D HA -0.115 4.525 4.640 0.000 0.000 0.208 25 D C 1.798 178.135 176.300 0.061 0.000 0.966 25 D CA 0.709 54.753 54.000 0.073 0.000 0.864 25 D CB -0.063 40.826 40.800 0.149 0.000 0.933 25 D HN 0.256 nan 8.370 nan 0.000 0.499 26 R N 0.046 120.576 120.500 0.049 0.000 2.189 26 R HA 0.014 4.354 4.340 0.000 0.000 0.223 26 R C 0.952 177.266 176.300 0.024 0.000 1.092 26 R CA 0.860 56.998 56.100 0.063 0.000 0.989 26 R CB 0.127 30.499 30.300 0.120 0.000 0.876 26 R HN 0.209 nan 8.270 nan 0.000 0.457 27 G N -0.372 108.458 108.800 0.049 0.000 2.327 27 G HA2 -0.217 3.743 3.960 0.000 0.000 0.159 27 G HA3 -0.217 3.743 3.960 0.000 0.000 0.159 27 G C -0.733 174.092 174.900 -0.126 0.000 1.056 27 G CA -0.707 44.375 45.100 -0.029 0.000 0.751 27 G HN 0.210 nan 8.290 nan 0.000 0.488 28 Y N -1.222 119.105 120.300 0.044 0.000 2.524 28 Y HA 0.642 5.192 4.550 0.000 0.000 0.344 28 Y C 0.387 176.331 175.900 0.074 0.000 1.012 28 Y CA -1.412 56.736 58.100 0.080 0.000 1.068 28 Y CB 1.422 39.915 38.460 0.054 0.000 1.249 28 Y HN 0.180 nan 8.280 nan 0.000 0.468 29 F N 5.261 125.325 119.950 0.190 0.000 2.506 29 F HA 0.294 4.821 4.527 0.000 0.000 0.369 29 F C -0.782 175.084 175.800 0.110 0.000 1.114 29 F CA -0.079 57.994 58.000 0.122 0.000 1.121 29 F CB -0.305 38.757 39.000 0.103 0.000 1.104 29 F HN 0.117 nan 8.300 nan 0.000 0.564 30 I N 4.823 125.105 120.570 -0.479 0.000 2.686 30 I HA 0.221 4.391 4.170 0.000 0.000 0.295 30 I C -0.238 175.623 176.117 -0.427 0.000 1.114 30 I CA -0.679 60.430 61.300 -0.318 0.000 1.038 30 I CB 2.000 39.919 38.000 -0.134 0.000 1.238 30 I HN 0.412 nan 8.210 nan 0.000 0.420 31 T N 0.824 115.217 114.554 -0.268 0.000 2.907 31 T HA 0.240 4.590 4.350 0.000 0.000 0.284 31 T C 0.767 175.386 174.700 -0.135 0.000 1.004 31 T CA -0.488 61.492 62.100 -0.201 0.000 1.063 31 T CB 2.291 71.137 68.868 -0.037 0.000 0.992 31 T HN 0.551 nan 8.240 nan 0.000 0.483 32 Q N 1.043 120.783 119.800 -0.100 0.000 2.173 32 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 32 Q C 1.736 177.715 176.000 -0.036 0.000 0.989 32 Q CA 2.307 58.075 55.803 -0.059 0.000 0.872 32 Q CB -0.406 28.309 28.738 -0.037 0.000 0.909 32 Q HN 0.937 nan 8.270 nan 0.000 0.420 33 E N -0.787 119.401 120.200 -0.021 0.000 2.427 33 E HA -0.073 4.277 4.350 0.000 0.000 0.196 33 E C 1.468 178.071 176.600 0.006 0.000 1.028 33 E CA 0.717 57.119 56.400 0.003 0.000 0.864 33 E CB 0.017 29.727 29.700 0.017 0.000 0.813 33 E HN 0.411 nan 8.360 nan 0.000 0.514 34 E N 0.386 120.570 120.200 -0.027 0.000 2.150 34 E HA -0.113 4.237 4.350 0.000 0.000 0.193 34 E C 1.699 178.253 176.600 -0.078 0.000 0.985 34 E CA 0.620 56.991 56.400 -0.050 0.000 0.814 34 E CB 0.183 29.821 29.700 -0.105 0.000 0.752 34 E HN 0.092 nan 8.360 nan 0.000 0.466 35 V N 0.460 120.326 119.914 -0.081 0.000 2.283 35 V HA -0.202 3.919 4.120 0.000 0.000 0.243 35 V C 1.932 178.020 176.094 -0.009 0.000 1.039 35 V CA 1.833 64.079 62.300 -0.090 0.000 1.016 35 V CB -0.233 31.546 31.823 -0.074 0.000 0.650 35 V HN 0.213 nan 8.190 nan 0.000 0.449 36 E N -0.510 119.709 120.200 0.031 0.000 2.427 36 E HA -0.003 4.347 4.350 0.000 0.000 0.196 36 E C 0.783 177.483 176.600 0.167 0.000 1.028 36 E CA -0.274 56.174 56.400 0.080 0.000 0.864 36 E CB 0.037 29.768 29.700 0.052 0.000 0.813 36 E HN 0.385 nan 8.360 nan 0.000 0.514 37 L N 2.663 123.987 121.223 0.168 0.000 3.009 37 L HA -0.143 4.197 4.340 0.000 0.000 0.302 37 L C -2.119 174.954 176.870 0.339 0.000 1.060 37 L CA -0.365 54.618 54.840 0.239 0.000 0.941 37 L CB 0.103 42.355 42.059 0.320 0.000 1.406 37 L HN -0.041 nan 8.230 nan 0.000 0.473 38 P HA -0.074 nan 4.420 nan 0.000 0.273 38 P C 0.392 177.618 177.300 -0.122 0.000 1.258 38 P CA -0.240 62.922 63.100 0.103 0.000 0.802 38 P CB 0.582 32.294 31.700 0.020 0.000 1.040 39 L N 0.035 120.965 121.223 -0.487 0.000 2.185 39 L HA 0.101 4.441 4.340 0.000 0.000 0.198 39 L C 2.256 178.895 176.870 -0.386 0.000 1.079 39 L CA 1.548 55.785 54.840 -1.005 0.000 0.780 39 L CB -1.363 39.885 42.059 -1.351 0.000 0.955 39 L HN 0.103 nan 8.230 nan 0.000 0.462 40 E N 0.514 120.561 120.200 -0.256 0.000 2.114 40 E HA -0.262 4.088 4.350 0.000 0.000 0.199 40 E C 1.635 178.188 176.600 -0.078 0.000 1.008 40 E CA 1.797 58.123 56.400 -0.125 0.000 0.810 40 E CB -0.286 29.360 29.700 -0.089 0.000 0.739 40 E HN 0.609 nan 8.360 nan 0.000 0.456 41 D N -0.370 119.994 120.400 -0.060 0.000 2.286 41 D HA -0.247 4.393 4.640 0.000 0.000 0.197 41 D C 1.660 177.953 176.300 -0.012 0.000 1.015 41 D CA 1.444 55.425 54.000 -0.030 0.000 0.871 41 D CB -0.976 39.835 40.800 0.018 0.000 1.044 41 D HN 0.211 nan 8.370 nan 0.000 0.459 42 F N 1.379 121.296 119.950 -0.055 0.000 2.064 42 F HA -0.362 4.165 4.527 0.000 0.000 0.293 42 F C 2.240 178.052 175.800 0.020 0.000 1.086 42 F CA 2.400 60.431 58.000 0.052 0.000 1.242 42 F CB -0.037 38.883 39.000 -0.134 0.000 0.970 42 F HN -0.087 nan 8.300 nan 0.000 0.494 43 K N -0.198 120.239 120.400 0.062 0.000 2.288 43 K HA -0.069 4.251 4.320 0.000 0.000 0.201 43 K C 2.016 178.566 176.600 -0.084 0.000 1.048 43 K CA 0.712 57.017 56.287 0.031 0.000 0.956 43 K CB -0.237 32.286 32.500 0.040 0.000 0.746 43 K HN 0.395 nan 8.250 nan 0.000 0.461 44 A N 1.896 124.642 122.820 -0.123 0.000 1.819 44 A HA -0.195 4.125 4.320 0.000 0.000 0.215 44 A C 1.929 179.361 177.584 -0.254 0.000 1.226 44 A CA 1.704 53.646 52.037 -0.158 0.000 0.608 44 A CB -0.696 18.213 19.000 -0.152 0.000 0.877 44 A HN 0.332 nan 8.150 nan 0.000 0.452 45 K N -2.078 118.088 120.400 -0.390 0.000 2.366 45 K HA -0.182 4.138 4.320 0.000 0.000 0.202 45 K C 0.396 176.472 176.600 -0.875 0.000 1.045 45 K CA 1.878 57.721 56.287 -0.741 0.000 0.934 45 K CB -0.243 31.693 32.500 -0.941 0.000 0.746 45 K HN 0.707 nan 8.250 nan 0.000 0.470 46 Y N -1.806 118.223 120.300 -0.451 0.000 2.728 46 Y HA 0.214 4.764 4.550 0.000 0.000 0.256 46 Y C -0.302 175.390 175.900 -0.347 0.000 1.112 46 Y CA -1.205 56.595 58.100 -0.499 0.000 1.240 46 Y CB 0.942 38.848 38.460 -0.923 0.000 1.337 46 Y HN -0.005 nan 8.280 nan 0.000 0.559 47 C N 2.552 121.783 119.300 -0.114 0.000 2.417 47 C HA 0.347 4.807 4.460 0.000 0.000 0.324 47 C C 0.299 175.257 174.990 -0.054 0.000 1.240 47 C CA -0.992 57.986 59.018 -0.066 0.000 1.632 47 C CB -0.264 27.451 27.740 -0.041 0.000 2.241 47 C HN 0.635 nan 8.230 nan 0.000 0.499 48 D N 2.334 122.715 120.400 -0.031 0.000 2.192 48 D HA -0.049 4.591 4.640 0.000 0.000 0.238 48 D C 0.003 176.288 176.300 -0.025 0.000 1.348 48 D CA 0.118 54.104 54.000 -0.024 0.000 0.938 48 D CB 0.265 41.060 40.800 -0.010 0.000 1.256 48 D HN 0.388 nan 8.370 nan 0.000 0.529 49 S N -0.848 114.840 115.700 -0.019 0.000 3.170 49 S HA 0.390 4.860 4.470 0.000 0.000 0.257 49 S C 0.328 174.923 174.600 -0.008 0.000 1.284 49 S CA -0.284 57.906 58.200 -0.016 0.000 0.973 49 S CB -1.033 62.156 63.200 -0.019 0.000 1.330 49 S HN 0.534 nan 8.310 nan 0.000 0.493 50 M N 1.250 120.847 119.600 -0.005 0.000 1.783 50 M HA 0.371 4.851 4.480 0.000 0.000 0.369 50 M C 0.731 177.033 176.300 0.003 0.000 0.815 50 M CA 1.293 56.593 55.300 -0.000 0.000 1.173 50 M CB 0.109 32.710 32.600 0.002 0.000 2.339 50 M HN 0.456 nan 8.290 nan 0.000 0.836 51 G N 1.297 110.100 108.800 0.005 0.000 2.380 51 G HA2 -0.145 3.815 3.960 0.000 0.000 0.197 51 G HA3 -0.145 3.815 3.960 0.000 0.000 0.197 51 G C 0.091 175.006 174.900 0.025 0.000 1.001 51 G CA -0.027 45.081 45.100 0.013 0.000 0.668 51 G HN 0.572 nan 8.290 nan 0.000 0.483 52 R N 1.850 122.363 120.500 0.022 0.000 2.490 52 R HA 0.544 4.884 4.340 0.000 0.000 0.280 52 R C -2.502 173.813 176.300 0.025 0.000 1.077 52 R CA -1.087 55.030 56.100 0.028 0.000 1.065 52 R CB 0.895 31.210 30.300 0.024 0.000 1.003 52 R HN 0.184 nan 8.270 nan 0.000 0.470 53 P HA 0.225 nan 4.420 nan 0.000 0.296 53 P C -1.621 175.683 177.300 0.007 0.000 1.310 53 P CA -0.766 62.352 63.100 0.030 0.000 0.900 53 P CB 1.675 33.425 31.700 0.083 0.000 1.111 54 Q N 2.008 121.795 119.800 -0.021 0.000 2.462 54 Q HA 0.298 4.638 4.340 0.000 0.000 0.247 54 Q C 0.948 176.922 176.000 -0.044 0.000 1.044 54 Q CA -0.181 55.614 55.803 -0.013 0.000 0.803 54 Q CB 1.205 29.942 28.738 -0.002 0.000 1.190 54 Q HN 0.382 nan 8.270 nan 0.000 0.507 55 R N 0.976 121.461 120.500 -0.024 0.000 2.081 55 R HA -0.148 4.192 4.340 0.000 0.000 0.235 55 R C 1.361 177.655 176.300 -0.010 0.000 1.131 55 R CA 0.853 56.923 56.100 -0.050 0.000 0.960 55 R CB 0.194 30.525 30.300 0.052 0.000 0.856 55 R HN 0.267 nan 8.270 nan 0.000 0.436 56 K N 0.760 121.191 120.400 0.051 0.000 2.067 56 K HA -0.258 4.062 4.320 0.000 0.000 0.226 56 K C 1.936 178.597 176.600 0.102 0.000 1.046 56 K CA 2.340 58.684 56.287 0.095 0.000 0.967 56 K CB -0.537 32.010 32.500 0.077 0.000 0.749 56 K HN 0.373 nan 8.250 nan 0.000 0.456 57 M N -1.588 118.045 119.600 0.054 0.000 2.514 57 M HA 0.152 4.632 4.480 0.000 0.000 0.258 57 M C 1.999 178.378 176.300 0.131 0.000 1.119 57 M CA 0.917 56.288 55.300 0.119 0.000 1.111 57 M CB -0.392 32.280 32.600 0.120 0.000 1.390 57 M HN 0.003 nan 8.290 nan 0.000 0.475 58 M N 1.282 120.800 119.600 -0.137 0.000 2.086 58 M HA -0.039 4.441 4.480 0.000 0.000 0.261 58 M C 0.887 177.124 176.300 -0.106 0.000 1.067 58 M CA 0.696 55.657 55.300 -0.564 0.000 1.116 58 M CB -0.500 31.313 32.600 -1.312 0.000 1.348 58 M HN 0.207 nan 8.290 nan 0.000 0.407 59 S N 1.097 116.855 115.700 0.097 0.000 2.516 59 S HA 0.064 4.534 4.470 0.000 0.000 0.285 59 S C -0.329 174.394 174.600 0.205 0.000 1.312 59 S CA 0.409 58.747 58.200 0.230 0.000 1.026 59 S CB -0.138 63.303 63.200 0.401 0.000 0.801 59 S HN 0.372 nan 8.310 nan 0.000 0.504 60 F N -1.100 118.511 119.950 -0.565 0.000 2.900 60 F HA 0.588 5.115 4.527 0.000 0.000 0.321 60 F C -1.204 174.151 175.800 -0.741 0.000 1.160 60 F CA -1.144 56.592 58.000 -0.440 0.000 0.890 60 F CB 1.091 40.055 39.000 -0.060 0.000 1.334 60 F HN 0.631 nan 8.300 nan 0.000 0.459 61 Q N 2.828 122.585 119.800 -0.071 0.000 2.587 61 Q HA 0.946 5.286 4.340 0.000 0.000 0.293 61 Q C -2.050 174.001 176.000 0.085 0.000 1.083 61 Q CA -0.801 54.898 55.803 -0.173 0.000 0.792 61 Q CB 2.718 31.712 28.738 0.427 0.000 1.484 61 Q HN 1.819 nan 8.270 nan 0.000 0.446 62 A N 1.482 124.282 122.820 -0.034 0.000 2.605 62 A HA 0.586 4.906 4.320 0.000 0.000 0.294 62 A C -1.817 175.881 177.584 0.189 0.000 1.062 62 A CA -0.832 51.287 52.037 0.137 0.000 0.682 62 A CB 1.675 20.730 19.000 0.091 0.000 1.278 62 A HN 0.769 nan 8.150 nan 0.000 0.410 63 N N 0.536 119.453 118.700 0.361 0.000 2.312 63 N HA 0.589 5.329 4.740 0.000 0.000 0.296 63 N C -2.749 172.965 175.510 0.339 0.000 1.193 63 N CA -1.311 51.968 53.050 0.381 0.000 0.773 63 N CB 2.329 40.953 38.487 0.228 0.000 1.435 63 N HN 0.298 nan 8.380 nan 0.000 0.484 64 P HA 0.074 nan 4.420 nan 0.000 0.300 64 P C -0.253 177.090 177.300 0.071 0.000 1.294 64 P CA 0.484 63.562 63.100 -0.037 0.000 0.757 64 P CB 0.360 32.034 31.700 -0.043 0.000 1.377 65 T N -5.684 108.901 114.554 0.052 0.000 2.821 65 T HA 0.328 4.678 4.350 0.000 0.000 0.306 65 T C 0.560 175.306 174.700 0.077 0.000 1.313 65 T CA -0.633 61.534 62.100 0.113 0.000 1.012 65 T CB 1.221 70.167 68.868 0.131 0.000 1.298 65 T HN 0.178 nan 8.240 nan 0.000 0.502 66 E N 0.238 120.488 120.200 0.083 0.000 2.072 66 E HA -0.091 4.259 4.350 0.000 0.000 0.191 66 E C 1.824 178.448 176.600 0.041 0.000 0.985 66 E CA 1.336 57.764 56.400 0.048 0.000 0.801 66 E CB 0.025 29.745 29.700 0.033 0.000 0.750 66 E HN 0.768 nan 8.360 nan 0.000 0.452 67 E N -0.012 120.219 120.200 0.052 0.000 2.077 67 E HA -0.168 4.182 4.350 0.000 0.000 0.193 67 E C 2.177 178.790 176.600 0.021 0.000 0.989 67 E CA 1.182 57.600 56.400 0.030 0.000 0.800 67 E CB 0.031 29.754 29.700 0.038 0.000 0.746 67 E HN 0.068 nan 8.360 nan 0.000 0.452 68 S N 1.055 116.787 115.700 0.054 0.000 2.353 68 S HA -0.192 4.278 4.470 0.000 0.000 0.222 68 S C 2.168 176.825 174.600 0.095 0.000 1.035 68 S CA 1.568 59.828 58.200 0.099 0.000 1.025 68 S CB -0.411 62.821 63.200 0.053 0.000 0.902 68 S HN 0.328 nan 8.310 nan 0.000 0.440 69 I N 1.573 122.175 120.570 0.053 0.000 2.567 69 I HA -0.085 4.085 4.170 0.000 0.000 0.257 69 I C 2.376 178.496 176.117 0.005 0.000 1.184 69 I CA 1.225 62.550 61.300 0.043 0.000 1.451 69 I CB -0.750 37.273 38.000 0.038 0.000 1.089 69 I HN 0.284 nan 8.210 nan 0.000 0.441 70 S N 1.709 117.401 115.700 -0.013 0.000 2.382 70 S HA -0.190 4.280 4.470 0.000 0.000 0.228 70 S C 2.035 176.571 174.600 -0.107 0.000 1.027 70 S CA 1.396 59.571 58.200 -0.043 0.000 0.991 70 S CB -0.207 62.970 63.200 -0.038 0.000 0.823 70 S HN 0.580 nan 8.310 nan 0.000 0.469 71 K N -0.443 119.830 120.400 -0.211 0.000 2.168 71 K HA 0.189 4.509 4.320 0.000 0.000 0.201 71 K C -0.422 175.868 176.600 -0.518 0.000 1.049 71 K CA 0.522 56.507 56.287 -0.505 0.000 0.974 71 K CB 0.059 31.899 32.500 -1.101 0.000 0.792 71 K HN 0.449 nan 8.250 nan 0.000 0.463 72 F N 1.444 121.389 119.950 -0.009 0.000 2.359 72 F HA 0.269 4.796 4.527 0.000 0.000 0.369 72 F C -2.095 173.698 175.800 -0.012 0.000 1.084 72 F CA -2.436 55.558 58.000 -0.009 0.000 1.096 72 F CB 1.370 40.360 39.000 -0.016 0.000 1.335 72 F HN -0.078 nan 8.300 nan 0.000 0.457 73 P HA -0.012 nan 4.420 nan 0.000 0.220 73 P C 0.504 177.856 177.300 0.086 0.000 1.154 73 P CA 0.783 63.928 63.100 0.075 0.000 0.837 73 P CB 0.331 32.053 31.700 0.037 0.000 0.815 74 D N -0.242 120.214 120.400 0.094 0.000 2.348 74 D HA -0.020 4.620 4.640 0.000 0.000 0.248 74 D C 0.709 177.058 176.300 0.081 0.000 1.142 74 D CA 0.264 54.313 54.000 0.080 0.000 0.904 74 D CB -0.658 40.182 40.800 0.067 0.000 0.901 74 D HN 0.257 nan 8.370 nan 0.000 0.523 75 M N 1.448 121.099 119.600 0.085 0.000 2.188 75 M HA 0.326 4.806 4.480 0.000 0.000 0.354 75 M C 0.617 176.964 176.300 0.079 0.000 1.342 75 M CA -0.184 55.151 55.300 0.059 0.000 1.117 75 M CB 0.992 33.601 32.600 0.014 0.000 1.670 75 M HN 0.003 nan 8.290 nan 0.000 0.466 76 G N 2.775 111.645 108.800 0.117 0.000 2.508 76 G HA2 0.479 4.439 3.960 0.000 0.000 0.278 76 G HA3 0.479 4.439 3.960 0.000 0.000 0.278 76 G C -0.493 174.547 174.900 0.233 0.000 1.389 76 G CA -0.216 44.983 45.100 0.164 0.000 1.050 76 G HN 0.828 nan 8.290 nan 0.000 0.522 77 S N -1.944 113.896 115.700 0.234 0.000 2.801 77 S HA 0.804 5.274 4.470 0.000 0.000 0.312 77 S C -0.732 173.842 174.600 -0.042 0.000 1.112 77 S CA -0.674 57.662 58.200 0.227 0.000 0.943 77 S CB 1.599 64.915 63.200 0.193 0.000 1.269 77 S HN 1.264 nan 8.310 nan 0.000 0.558 78 L N -0.027 120.952 121.223 -0.406 0.000 2.506 78 L HA 0.605 4.945 4.340 0.000 0.000 0.257 78 L C -2.026 174.373 176.870 -0.785 0.000 0.964 78 L CA -0.533 53.955 54.840 -0.588 0.000 0.836 78 L CB 2.006 43.652 42.059 -0.689 0.000 1.384 78 L HN 0.968 nan 8.230 nan 0.000 0.410 79 W N 6.073 126.867 121.300 -0.844 0.000 2.666 79 W HA 0.765 5.425 4.660 0.000 0.000 0.334 79 W C -2.034 174.276 176.519 -0.349 0.000 1.051 79 W CA -0.523 56.457 57.345 -0.608 0.000 1.224 79 W CB 1.946 31.220 29.460 -0.311 0.000 1.405 79 W HN 0.433 nan 8.180 nan 0.000 0.513 80 V N 3.473 122.519 119.914 -1.447 0.000 3.078 80 V HA 0.515 4.635 4.120 0.000 0.000 0.311 80 V C -1.022 174.514 176.094 -0.930 0.000 1.138 80 V CA -0.793 60.933 62.300 -0.957 0.000 1.007 80 V CB 2.214 33.395 31.823 -1.069 0.000 1.045 80 V HN 0.580 nan 8.190 nan 0.000 0.432 81 E N 1.292 121.312 120.200 -0.299 0.000 2.381 81 E HA 0.607 4.957 4.350 0.000 0.000 0.286 81 E C -2.270 174.284 176.600 -0.076 0.000 0.960 81 E CA -0.484 55.976 56.400 0.100 0.000 0.793 81 E CB 1.631 31.727 29.700 0.660 0.000 1.225 81 E HN 0.309 nan 8.360 nan 0.000 0.420 82 F N 1.767 121.656 119.950 -0.102 0.000 2.575 82 F HA 0.758 5.285 4.527 0.000 0.000 0.330 82 F C -0.122 175.587 175.800 -0.150 0.000 1.056 82 F CA -1.440 56.438 58.000 -0.203 0.000 0.964 82 F CB 1.930 40.844 39.000 -0.143 0.000 1.258 82 F HN 0.594 nan 8.300 nan 0.000 0.484 83 C N 1.340 120.635 119.300 -0.009 0.000 2.608 83 C HA 0.412 4.872 4.460 0.000 0.000 0.325 83 C C 0.907 175.919 174.990 0.037 0.000 1.147 83 C CA -0.506 58.506 59.018 -0.010 0.000 1.359 83 C CB 0.823 28.473 27.740 -0.149 0.000 1.912 83 C HN 0.905 nan 8.230 nan 0.000 0.466 84 D N 1.288 121.730 120.400 0.070 0.000 2.120 84 D HA 0.006 4.646 4.640 0.000 0.000 0.202 84 D C 0.706 177.044 176.300 0.064 0.000 0.972 84 D CA 1.047 55.086 54.000 0.066 0.000 0.837 84 D CB 0.088 40.927 40.800 0.066 0.000 0.989 84 D HN 0.744 nan 8.370 nan 0.000 0.469 85 E N 1.307 121.551 120.200 0.074 0.000 2.493 85 E HA -0.048 4.302 4.350 0.000 0.000 0.255 85 E C -1.446 175.202 176.600 0.080 0.000 0.999 85 E CA -1.011 55.433 56.400 0.074 0.000 0.934 85 E CB 1.382 31.133 29.700 0.084 0.000 0.940 85 E HN 0.195 nan 8.360 nan 0.000 0.473 86 P HA -0.116 nan 4.420 nan 0.000 0.215 86 P C 0.469 177.824 177.300 0.092 0.000 1.157 86 P CA 0.875 64.024 63.100 0.081 0.000 0.863 86 P CB 0.370 32.108 31.700 0.064 0.000 0.787 87 S N -0.671 115.070 115.700 0.069 0.000 2.472 87 S HA 0.430 4.900 4.470 0.000 0.000 0.303 87 S C -0.780 173.851 174.600 0.051 0.000 1.099 87 S CA -0.740 57.490 58.200 0.050 0.000 1.077 87 S CB 1.017 64.236 63.200 0.032 0.000 1.031 87 S HN -0.205 nan 8.310 nan 0.000 0.487 88 V N 5.036 124.969 119.914 0.033 0.000 2.328 88 V HA 0.557 4.677 4.120 0.000 0.000 0.278 88 V C 1.085 177.181 176.094 0.003 0.000 1.021 88 V CA -0.254 62.080 62.300 0.056 0.000 0.838 88 V CB 0.852 32.757 31.823 0.136 0.000 0.999 88 V HN 0.999 nan 8.190 nan 0.000 0.447 89 G N 2.916 111.726 108.800 0.017 0.000 2.537 89 G HA2 0.353 4.313 3.960 0.000 0.000 0.273 89 G HA3 0.353 4.313 3.960 0.000 0.000 0.273 89 G C 1.144 176.041 174.900 -0.006 0.000 1.189 89 G CA -0.186 44.915 45.100 0.001 0.000 0.881 89 G HN 0.483 nan 8.290 nan 0.000 0.535 90 V N 0.305 120.210 119.914 -0.014 0.000 2.428 90 V HA -0.207 3.913 4.120 0.000 0.000 0.255 90 V C 2.872 178.966 176.094 0.001 0.000 1.080 90 V CA 2.502 64.793 62.300 -0.015 0.000 1.083 90 V CB -0.343 31.472 31.823 -0.014 0.000 0.665 90 V HN 0.745 nan 8.190 nan 0.000 0.461 91 K N -0.332 120.076 120.400 0.013 0.000 1.985 91 K HA -0.164 4.156 4.320 0.000 0.000 0.210 91 K C 2.125 178.752 176.600 0.045 0.000 1.047 91 K CA 2.304 58.607 56.287 0.026 0.000 0.932 91 K CB -0.826 31.689 32.500 0.026 0.000 0.716 91 K HN 0.690 nan 8.250 nan 0.000 0.439 92 T N 1.072 115.662 114.554 0.060 0.000 2.788 92 T HA -0.181 4.169 4.350 0.000 0.000 0.268 92 T C 1.854 176.628 174.700 0.124 0.000 1.044 92 T CA 1.295 63.460 62.100 0.108 0.000 1.139 92 T CB -0.158 68.788 68.868 0.130 0.000 0.867 92 T HN 0.060 nan 8.240 nan 0.000 0.454 93 M N 1.435 121.055 119.600 0.033 0.000 2.086 93 M HA 0.090 4.570 4.480 0.000 0.000 0.261 93 M C 2.013 178.343 176.300 0.050 0.000 1.067 93 M CA 1.395 56.670 55.300 -0.041 0.000 1.116 93 M CB -0.637 31.885 32.600 -0.130 0.000 1.348 93 M HN 0.048 nan 8.290 nan 0.000 0.407 94 K N -1.415 119.008 120.400 0.038 0.000 2.283 94 K HA -0.069 4.251 4.320 0.000 0.000 0.202 94 K C 1.477 178.106 176.600 0.049 0.000 1.048 94 K CA 1.599 57.906 56.287 0.034 0.000 0.948 94 K CB -0.092 32.419 32.500 0.018 0.000 0.742 94 K HN 0.409 nan 8.250 nan 0.000 0.458 95 T N 0.023 114.628 114.554 0.084 0.000 3.054 95 T HA -0.029 4.321 4.350 0.000 0.000 0.259 95 T C 1.208 175.972 174.700 0.106 0.000 1.092 95 T CA 0.301 62.445 62.100 0.073 0.000 1.121 95 T CB -0.080 68.834 68.868 0.077 0.000 0.912 95 T HN 0.164 nan 8.240 nan 0.000 0.489 96 F N 2.040 122.027 119.950 0.060 0.000 2.179 96 F HA 0.058 4.585 4.527 0.000 0.000 0.292 96 F C 2.077 177.926 175.800 0.082 0.000 1.089 96 F CA 0.587 58.661 58.000 0.125 0.000 1.295 96 F CB -0.420 38.645 39.000 0.109 0.000 1.041 96 F HN -0.122 nan 8.300 nan 0.000 0.487 97 V N 0.438 120.368 119.914 0.027 0.000 2.594 97 V HA -0.261 3.859 4.120 0.000 0.000 0.253 97 V C 2.205 178.231 176.094 -0.112 0.000 1.069 97 V CA 1.438 63.699 62.300 -0.065 0.000 1.082 97 V CB -0.707 31.124 31.823 0.013 0.000 0.680 97 V HN 0.293 nan 8.190 nan 0.000 0.469 98 I N -0.172 120.355 120.570 -0.071 0.000 2.333 98 I HA -0.134 4.036 4.170 0.000 0.000 0.246 98 I C 2.417 178.459 176.117 -0.126 0.000 1.106 98 I CA 1.477 62.731 61.300 -0.077 0.000 1.411 98 I CB -0.769 37.204 38.000 -0.044 0.000 1.082 98 I HN 0.397 nan 8.210 nan 0.000 0.420 99 H N 0.374 119.280 119.070 -0.274 0.000 2.422 99 H HA -0.148 4.408 4.556 0.000 0.000 0.298 99 H C 2.064 177.126 175.328 -0.444 0.000 1.098 99 H CA 1.846 57.676 56.048 -0.364 0.000 1.315 99 H CB -0.167 29.346 29.762 -0.414 0.000 1.382 99 H HN 0.238 nan 8.280 nan 0.000 0.523 100 I N 0.573 120.879 120.570 -0.439 0.000 2.133 100 I HA -0.246 3.924 4.170 0.000 0.000 0.238 100 I C 2.755 178.651 176.117 -0.369 0.000 1.074 100 I CA 1.710 62.758 61.300 -0.421 0.000 1.342 100 I CB -0.617 37.213 38.000 -0.282 0.000 1.053 100 I HN 0.404 nan 8.210 nan 0.000 0.404 101 Q N 0.360 120.011 119.800 -0.248 0.000 2.290 101 Q HA -0.294 4.046 4.340 0.000 0.000 0.211 101 Q C 1.925 177.780 176.000 -0.240 0.000 0.991 101 Q CA 2.022 57.714 55.803 -0.185 0.000 0.893 101 Q CB -0.107 28.554 28.738 -0.128 0.000 0.913 101 Q HN 0.532 nan 8.270 nan 0.000 0.428 102 E N -0.843 119.160 120.200 -0.328 0.000 2.307 102 E HA -0.013 4.337 4.350 0.000 0.000 0.195 102 E C 0.562 176.913 176.600 -0.414 0.000 0.975 102 E CA 0.377 56.606 56.400 -0.284 0.000 0.878 102 E CB 0.491 30.070 29.700 -0.202 0.000 0.845 102 E HN 0.347 nan 8.360 nan 0.000 0.488 103 K N 0.662 120.614 120.400 -0.746 0.000 2.440 103 K HA 0.126 4.446 4.320 0.000 0.000 0.206 103 K C -0.007 176.116 176.600 -0.795 0.000 1.025 103 K CA -0.191 55.572 56.287 -0.873 0.000 1.135 103 K CB 0.118 32.036 32.500 -0.970 0.000 0.856 103 K HN 0.045 nan 8.250 nan 0.000 0.502 104 N N 1.261 119.651 118.700 -0.517 0.000 2.708 104 N HA -0.177 4.563 4.740 0.000 0.000 0.255 104 N C -1.363 174.119 175.510 -0.047 0.000 1.046 104 N CA 0.084 53.007 53.050 -0.212 0.000 0.715 104 N CB -1.008 37.410 38.487 -0.115 0.000 0.895 104 N HN 0.241 nan 8.380 nan 0.000 0.545 105 F N 0.721 120.638 119.950 -0.055 0.000 2.411 105 F HA 0.119 4.646 4.527 0.000 0.000 0.350 105 F C 1.670 177.471 175.800 0.003 0.000 1.114 105 F CA -0.679 57.314 58.000 -0.012 0.000 1.135 105 F CB 1.480 40.461 39.000 -0.032 0.000 1.120 105 F HN 0.249 nan 8.300 nan 0.000 0.495 106 Q N 2.354 122.303 119.800 0.248 0.000 2.424 106 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 106 Q C -0.495 175.579 176.000 0.123 0.000 0.933 106 Q CA 0.763 56.651 55.803 0.143 0.000 0.929 106 Q CB 0.522 29.334 28.738 0.123 0.000 1.037 106 Q HN 0.702 nan 8.270 nan 0.000 0.511 107 T N -0.750 113.876 114.554 0.120 0.000 2.909 107 T HA 0.737 5.087 4.350 0.000 0.000 0.299 107 T C -0.575 174.170 174.700 0.075 0.000 1.073 107 T CA -0.448 61.696 62.100 0.073 0.000 0.999 107 T CB 1.855 70.733 68.868 0.017 0.000 1.098 107 T HN 0.191 nan 8.240 nan 0.000 0.477 108 G N 1.070 109.953 108.800 0.138 0.000 2.753 108 G HA2 0.686 4.646 3.960 0.000 0.000 0.297 108 G HA3 0.686 4.646 3.960 0.000 0.000 0.297 108 G C -1.597 173.494 174.900 0.318 0.000 1.430 108 G CA -0.647 44.607 45.100 0.257 0.000 1.040 108 G HN 0.778 nan 8.290 nan 0.000 0.530 109 I N 1.102 121.835 120.570 0.271 0.000 2.545 109 I HA 0.565 4.735 4.170 0.000 0.000 0.292 109 I C -1.406 174.786 176.117 0.125 0.000 1.040 109 I CA -0.865 60.531 61.300 0.160 0.000 1.068 109 I CB 2.446 40.398 38.000 -0.079 0.000 1.251 109 I HN 0.435 nan 8.210 nan 0.000 0.424 110 F N 6.902 126.763 119.950 -0.147 0.000 2.562 110 F HA 0.629 5.156 4.527 0.000 0.000 0.319 110 F C -1.301 174.362 175.800 -0.228 0.000 1.154 110 F CA -0.613 57.161 58.000 -0.376 0.000 0.931 110 F CB 1.379 40.034 39.000 -0.575 0.000 1.198 110 F HN 0.033 nan 8.300 nan 0.000 0.444 111 V N 7.426 126.922 119.914 -0.696 0.000 2.384 111 V HA 0.425 4.545 4.120 0.000 0.000 0.287 111 V C -0.825 174.888 176.094 -0.635 0.000 1.020 111 V CA -0.751 61.183 62.300 -0.609 0.000 0.850 111 V CB 0.848 32.138 31.823 -0.888 0.000 0.987 111 V HN 0.683 nan 8.190 nan 0.000 0.436 112 Y N 2.269 122.349 120.300 -0.367 0.000 2.598 112 Y HA 0.704 5.254 4.550 0.000 0.000 0.340 112 Y C 0.740 176.579 175.900 -0.101 0.000 1.038 112 Y CA -1.191 56.744 58.100 -0.274 0.000 1.100 112 Y CB 1.580 39.969 38.460 -0.119 0.000 1.281 112 Y HN 0.423 nan 8.280 nan 0.000 0.488 113 Q N 0.667 120.508 119.800 0.069 0.000 2.259 113 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 113 Q C 0.455 176.518 176.000 0.105 0.000 0.938 113 Q CA 1.424 57.245 55.803 0.030 0.000 0.872 113 Q CB 0.177 28.942 28.738 0.045 0.000 0.971 113 Q HN 0.870 nan 8.270 nan 0.000 0.494 114 N N -1.463 117.390 118.700 0.256 0.000 2.026 114 N HA 0.030 4.770 4.740 0.000 0.000 0.239 114 N C -0.589 175.061 175.510 0.233 0.000 1.283 114 N CA 0.264 53.441 53.050 0.212 0.000 0.816 114 N CB 0.349 38.898 38.487 0.103 0.000 1.263 114 N HN 0.127 nan 8.380 nan 0.000 0.470 115 N N -0.203 118.597 118.700 0.167 0.000 3.106 115 N HA 0.543 5.283 4.740 0.000 0.000 0.253 115 N C -1.442 173.882 175.510 -0.310 0.000 1.506 115 N CA -0.709 52.311 53.050 -0.050 0.000 0.876 115 N CB 0.822 39.299 38.487 -0.016 0.000 1.452 115 N HN -0.037 nan 8.380 nan 0.000 0.542 116 I N -0.571 119.763 120.570 -0.393 0.000 3.217 116 I HA 0.586 4.756 4.170 0.000 0.000 0.308 116 I C 0.306 176.342 176.117 -0.135 0.000 1.091 116 I CA -0.785 60.355 61.300 -0.267 0.000 1.013 116 I CB 1.299 39.091 38.000 -0.347 0.000 1.250 116 I HN 0.642 nan 8.210 nan 0.000 0.496 117 T N -0.971 113.522 114.554 -0.102 0.000 2.845 117 T HA 0.319 4.669 4.350 0.000 0.000 0.288 117 T C -2.095 172.567 174.700 -0.064 0.000 0.980 117 T CA -1.569 60.491 62.100 -0.067 0.000 1.071 117 T CB 1.046 69.885 68.868 -0.049 0.000 0.941 117 T HN 0.316 nan 8.240 nan 0.000 0.487 118 P HA -0.277 nan 4.420 nan 0.000 0.229 118 P C 1.355 178.629 177.300 -0.045 0.000 1.152 118 P CA 1.957 65.031 63.100 -0.042 0.000 0.915 118 P CB -0.027 31.656 31.700 -0.029 0.000 0.784 119 S N -3.754 111.920 115.700 -0.043 0.000 2.540 119 S HA 0.419 4.889 4.470 0.000 0.000 0.222 119 S C 1.726 176.300 174.600 -0.044 0.000 1.008 119 S CA 0.207 58.385 58.200 -0.037 0.000 0.939 119 S CB -0.255 62.929 63.200 -0.026 0.000 0.865 119 S HN 0.130 nan 8.310 nan 0.000 0.499 120 A N 4.001 126.786 122.820 -0.059 0.000 1.855 120 A HA 0.024 4.344 4.320 0.000 0.000 0.215 120 A C 2.283 179.810 177.584 -0.096 0.000 1.191 120 A CA 1.669 53.658 52.037 -0.081 0.000 0.613 120 A CB -0.836 18.104 19.000 -0.102 0.000 0.829 120 A HN 0.633 nan 8.150 nan 0.000 0.442 121 M N -0.815 118.725 119.600 -0.101 0.000 2.539 121 M HA -0.064 4.416 4.480 0.000 0.000 0.261 121 M C 1.112 177.371 176.300 -0.068 0.000 1.069 121 M CA 1.936 57.175 55.300 -0.102 0.000 1.081 121 M CB -0.631 31.907 32.600 -0.103 0.000 1.412 121 M HN 0.272 nan 8.290 nan 0.000 0.482 122 K N 0.872 121.239 120.400 -0.055 0.000 2.296 122 K HA 0.062 4.382 4.320 0.000 0.000 0.200 122 K C 1.755 178.335 176.600 -0.033 0.000 1.048 122 K CA 0.691 56.956 56.287 -0.037 0.000 0.966 122 K CB -0.148 32.335 32.500 -0.029 0.000 0.754 122 K HN 0.352 nan 8.250 nan 0.000 0.466 123 L N 0.836 122.034 121.223 -0.041 0.000 2.622 123 L HA -0.101 4.239 4.340 0.000 0.000 0.233 123 L C 1.785 178.644 176.870 -0.019 0.000 1.156 123 L CA 0.296 55.118 54.840 -0.030 0.000 0.866 123 L CB 0.024 42.064 42.059 -0.033 0.000 0.980 123 L HN -0.063 nan 8.230 nan 0.000 0.448 124 V N -0.203 119.697 119.914 -0.025 0.000 2.278 124 V HA 0.003 4.123 4.120 0.000 0.000 0.238 124 V C -1.674 174.425 176.094 0.007 0.000 1.039 124 V CA 0.691 62.985 62.300 -0.010 0.000 1.017 124 V CB -0.974 30.833 31.823 -0.026 0.000 0.657 124 V HN 0.275 nan 8.190 nan 0.000 0.462 125 P HA 0.229 nan 4.420 nan 0.000 0.282 125 P C -0.075 177.225 177.300 0.001 0.000 1.274 125 P CA 0.820 63.922 63.100 0.004 0.000 0.770 125 P CB 1.652 33.351 31.700 -0.001 0.000 0.867 126 S N 2.554 118.257 115.700 0.004 0.000 2.079 126 S HA 0.144 4.614 4.470 0.000 0.000 0.237 126 S C 0.402 175.001 174.600 -0.002 0.000 0.900 126 S CA -0.136 58.065 58.200 0.000 0.000 1.599 126 S CB -0.321 62.880 63.200 0.001 0.000 1.167 126 S HN 0.453 nan 8.310 nan 0.000 0.551 127 I N -0.120 120.451 120.570 0.001 0.000 3.186 127 I HA 0.389 4.559 4.170 0.000 0.000 0.317 127 I C -2.728 173.389 176.117 -0.000 0.000 1.476 127 I CA -1.379 59.919 61.300 -0.004 0.000 0.868 127 I CB 0.179 38.173 38.000 -0.010 0.000 1.732 127 I HN -0.084 nan 8.210 nan 0.000 0.659 128 P HA -0.004 nan 4.420 nan 0.000 0.262 128 P C -1.501 175.804 177.300 0.009 0.000 1.151 128 P CA 0.068 63.173 63.100 0.010 0.000 0.757 128 P CB 0.037 31.742 31.700 0.009 0.000 0.754 129 P HA 0.145 nan 4.420 nan 0.000 0.252 129 P C 0.081 177.399 177.300 0.031 0.000 1.218 129 P CA 0.250 63.364 63.100 0.023 0.000 0.807 129 P CB 0.493 32.209 31.700 0.028 0.000 1.072 130 A N 1.021 123.861 122.820 0.033 0.000 2.440 130 A HA 0.488 4.808 4.320 0.000 0.000 0.251 130 A C 0.571 178.185 177.584 0.049 0.000 1.089 130 A CA 0.189 52.256 52.037 0.049 0.000 0.779 130 A CB -0.199 18.826 19.000 0.041 0.000 1.022 130 A HN 0.325 nan 8.150 nan 0.000 0.492 131 T N -0.154 114.438 114.554 0.064 0.000 2.932 131 T HA 0.742 5.092 4.350 0.000 0.000 0.289 131 T C -0.420 174.335 174.700 0.093 0.000 1.039 131 T CA -0.745 61.393 62.100 0.064 0.000 1.024 131 T CB 1.176 70.072 68.868 0.048 0.000 1.090 131 T HN 0.345 nan 8.240 nan 0.000 0.496 132 I N 1.422 122.049 120.570 0.095 0.000 2.533 132 I HA 0.443 4.614 4.170 0.000 0.000 0.290 132 I C -0.248 175.933 176.117 0.106 0.000 1.056 132 I CA -0.782 60.606 61.300 0.146 0.000 1.057 132 I CB 1.964 40.047 38.000 0.138 0.000 1.240 132 I HN 0.846 nan 8.210 nan 0.000 0.423 133 E N 3.599 123.881 120.200 0.136 0.000 2.222 133 E HA 0.508 4.858 4.350 0.000 0.000 0.267 133 E C -0.573 176.084 176.600 0.094 0.000 0.884 133 E CA -0.668 55.778 56.400 0.076 0.000 0.764 133 E CB 2.750 32.525 29.700 0.126 0.000 1.169 133 E HN 0.625 nan 8.360 nan 0.000 0.413 134 T N -0.359 114.181 114.554 -0.024 0.000 2.823 134 T HA 0.666 5.016 4.350 0.000 0.000 0.279 134 T C -0.683 173.956 174.700 -0.102 0.000 0.998 134 T CA -0.607 61.566 62.100 0.121 0.000 0.994 134 T CB 0.446 69.437 68.868 0.205 0.000 0.960 134 T HN 0.203 nan 8.240 nan 0.000 0.448 135 F N 1.826 121.787 119.950 0.019 0.000 2.551 135 F HA 0.464 4.991 4.527 0.000 0.000 0.316 135 F C 0.582 176.055 175.800 -0.545 0.000 1.089 135 F CA -1.204 56.703 58.000 -0.155 0.000 0.915 135 F CB 1.970 40.841 39.000 -0.215 0.000 1.186 135 F HN 0.599 nan 8.300 nan 0.000 0.456 136 N N 1.899 120.275 118.700 -0.540 0.000 2.518 136 N HA 0.014 4.754 4.740 0.000 0.000 0.266 136 N C 0.892 176.159 175.510 -0.404 0.000 1.196 136 N CA 0.275 52.819 53.050 -0.845 0.000 0.947 136 N CB 1.117 39.410 38.487 -0.323 0.000 1.098 136 N HN 0.807 nan 8.380 nan 0.000 0.450 137 E N 2.348 122.331 120.200 -0.361 0.000 2.058 137 E HA -0.194 4.156 4.350 0.000 0.000 0.194 137 E C 1.628 178.159 176.600 -0.114 0.000 0.997 137 E CA 1.780 58.071 56.400 -0.182 0.000 0.801 137 E CB -0.063 29.571 29.700 -0.110 0.000 0.746 137 E HN 0.740 nan 8.360 nan 0.000 0.450 138 A N 0.760 123.517 122.820 -0.105 0.000 2.019 138 A HA -0.131 4.189 4.320 0.000 0.000 0.219 138 A C 2.283 179.832 177.584 -0.058 0.000 1.164 138 A CA 1.611 53.608 52.037 -0.066 0.000 0.644 138 A CB -0.583 18.386 19.000 -0.052 0.000 0.805 138 A HN 0.336 nan 8.150 nan 0.000 0.449 139 A N -0.717 122.070 122.820 -0.055 0.000 2.067 139 A HA 0.122 4.442 4.320 0.000 0.000 0.219 139 A C 1.859 179.432 177.584 -0.018 0.000 1.158 139 A CA 1.223 53.250 52.037 -0.018 0.000 0.661 139 A CB -0.355 18.663 19.000 0.031 0.000 0.801 139 A HN 0.472 nan 8.150 nan 0.000 0.452 140 L N -0.836 120.356 121.223 -0.051 0.000 2.640 140 L HA 0.068 4.408 4.340 0.000 0.000 0.230 140 L C 1.790 178.597 176.870 -0.106 0.000 1.123 140 L CA -0.141 54.649 54.840 -0.082 0.000 0.900 140 L CB 0.325 42.307 42.059 -0.127 0.000 1.146 140 L HN 0.151 nan 8.230 nan 0.000 0.484 141 V N -0.483 119.374 119.914 -0.095 0.000 2.515 141 V HA -0.098 4.022 4.120 0.000 0.000 0.250 141 V C 0.930 176.937 176.094 -0.147 0.000 1.058 141 V CA 0.932 63.159 62.300 -0.122 0.000 1.064 141 V CB 0.173 31.938 31.823 -0.097 0.000 0.675 141 V HN 0.095 nan 8.190 nan 0.000 0.461 142 V N 0.290 120.132 119.914 -0.120 0.000 2.680 142 V HA 0.389 4.509 4.120 0.000 0.000 0.309 142 V C -0.293 175.708 176.094 -0.155 0.000 1.052 142 V CA -0.908 61.309 62.300 -0.138 0.000 0.908 142 V CB 1.999 33.767 31.823 -0.092 0.000 1.001 142 V HN 0.340 nan 8.190 nan 0.000 0.431 143 N N 3.679 122.229 118.700 -0.250 0.000 2.402 143 N HA 0.167 4.907 4.740 0.000 0.000 0.252 143 N C 1.014 176.350 175.510 -0.290 0.000 1.118 143 N CA -0.198 52.644 53.050 -0.346 0.000 0.945 143 N CB 0.850 38.932 38.487 -0.674 0.000 1.147 143 N HN 0.757 nan 8.380 nan 0.000 0.495 144 I N 1.277 121.717 120.570 -0.217 0.000 2.614 144 I HA -0.090 4.080 4.170 0.000 0.000 0.258 144 I C 1.475 177.474 176.117 -0.197 0.000 1.189 144 I CA 1.097 62.302 61.300 -0.158 0.000 1.462 144 I CB -0.519 37.400 38.000 -0.135 0.000 1.092 144 I HN 0.382 nan 8.210 nan 0.000 0.442 145 T N -2.460 111.879 114.554 -0.358 0.000 3.163 145 T HA -0.059 4.291 4.350 0.000 0.000 0.260 145 T C 1.233 175.940 174.700 0.012 0.000 1.156 145 T CA 0.753 62.695 62.100 -0.264 0.000 1.072 145 T CB -0.712 67.848 68.868 -0.512 0.000 0.937 145 T HN 0.466 nan 8.240 nan 0.000 0.528 146 H N -0.154 118.862 119.070 -0.090 0.000 2.539 146 H HA 0.344 4.900 4.556 0.000 0.000 0.269 146 H C 0.408 175.753 175.328 0.030 0.000 0.980 146 H CA -0.758 55.270 56.048 -0.032 0.000 1.152 146 H CB -0.505 29.234 29.762 -0.037 0.000 1.407 146 H HN 0.678 nan 8.280 nan 0.000 0.564 147 H N 0.569 119.666 119.070 0.046 0.000 2.488 147 H HA 0.078 4.634 4.556 0.000 0.000 0.347 147 H C 1.186 176.521 175.328 0.011 0.000 1.174 147 H CA -0.289 55.769 56.048 0.018 0.000 1.307 147 H CB 1.284 31.041 29.762 -0.009 0.000 1.517 147 H HN 0.312 nan 8.280 nan 0.000 0.554 148 E N 2.732 123.124 120.200 0.320 0.000 2.338 148 E HA -0.126 4.224 4.350 0.000 0.000 0.197 148 E C 0.828 177.473 176.600 0.074 0.000 1.007 148 E CA 0.532 57.025 56.400 0.155 0.000 0.849 148 E CB 0.175 29.955 29.700 0.133 0.000 0.774 148 E HN 0.362 nan 8.360 nan 0.000 0.506 149 L N 1.058 122.255 121.223 -0.044 0.000 2.592 149 L HA 0.164 4.504 4.340 0.000 0.000 0.227 149 L C 0.067 176.883 176.870 -0.090 0.000 1.127 149 L CA 0.080 54.862 54.840 -0.096 0.000 0.884 149 L CB 0.796 42.742 42.059 -0.187 0.000 1.065 149 L HN -0.045 nan 8.230 nan 0.000 0.457 150 V N 2.470 122.346 119.914 -0.063 0.000 2.347 150 V HA 0.408 4.528 4.120 0.000 0.000 0.280 150 V C -1.897 174.213 176.094 0.027 0.000 1.021 150 V CA -1.235 61.051 62.300 -0.023 0.000 0.847 150 V CB 1.613 33.414 31.823 -0.037 0.000 0.990 150 V HN 0.112 nan 8.190 nan 0.000 0.444 151 P HA 0.326 nan 4.420 nan 0.000 0.281 151 P C -0.738 176.623 177.300 0.102 0.000 1.281 151 P CA -0.979 62.124 63.100 0.006 0.000 0.811 151 P CB 1.064 32.715 31.700 -0.083 0.000 1.154 152 K N 0.823 121.259 120.400 0.059 0.000 2.382 152 K HA 0.076 4.396 4.320 0.000 0.000 0.286 152 K C -0.441 176.258 176.600 0.165 0.000 1.062 152 K CA 0.179 56.531 56.287 0.109 0.000 1.000 152 K CB -0.497 32.034 32.500 0.052 0.000 0.954 152 K HN 0.481 nan 8.250 nan 0.000 0.470 153 H N 2.817 121.890 119.070 0.005 0.000 2.459 153 H HA 0.402 4.958 4.556 0.000 0.000 0.332 153 H C -0.824 174.531 175.328 0.045 0.000 1.094 153 H CA -0.504 55.552 56.048 0.014 0.000 1.224 153 H CB 0.900 30.671 29.762 0.014 0.000 1.449 153 H HN 0.323 nan 8.280 nan 0.000 0.484 154 I N 2.057 122.729 120.570 0.170 0.000 2.478 154 I HA 0.218 4.388 4.170 0.000 0.000 0.287 154 I C -0.200 176.008 176.117 0.153 0.000 1.042 154 I CA -0.487 60.897 61.300 0.140 0.000 1.067 154 I CB 1.641 39.715 38.000 0.124 0.000 1.233 154 I HN 0.441 nan 8.210 nan 0.000 0.431 155 R N 6.339 126.929 120.500 0.151 0.000 2.340 155 R HA 0.521 4.861 4.340 0.000 0.000 0.300 155 R C -0.950 175.510 176.300 0.266 0.000 1.069 155 R CA -0.502 55.686 56.100 0.147 0.000 0.984 155 R CB 0.569 30.892 30.300 0.038 0.000 1.003 155 R HN 0.591 nan 8.270 nan 0.000 0.459 156 L N 3.745 125.105 121.223 0.229 0.000 2.380 156 L HA 0.160 4.500 4.340 0.000 0.000 0.273 156 L C 0.900 177.981 176.870 0.353 0.000 1.138 156 L CA -0.417 54.566 54.840 0.240 0.000 0.832 156 L CB 1.158 43.308 42.059 0.152 0.000 1.124 156 L HN 0.754 nan 8.230 nan 0.000 0.454 157 S N 0.901 116.787 115.700 0.311 0.000 2.573 157 S HA -0.039 4.431 4.470 0.000 0.000 0.277 157 S C 1.274 175.952 174.600 0.129 0.000 1.346 157 S CA -0.055 58.261 58.200 0.193 0.000 1.034 157 S CB 1.274 64.357 63.200 -0.194 0.000 0.879 157 S HN 0.783 nan 8.310 nan 0.000 0.528 158 S N 1.003 116.776 115.700 0.121 0.000 2.481 158 S HA -0.119 4.351 4.470 0.000 0.000 0.231 158 S C 1.270 175.895 174.600 0.041 0.000 0.996 158 S CA 1.108 59.360 58.200 0.086 0.000 0.942 158 S CB -0.613 62.639 63.200 0.087 0.000 0.768 158 S HN 0.782 nan 8.310 nan 0.000 0.520 159 D N 1.452 121.863 120.400 0.019 0.000 2.075 159 D HA -0.091 4.549 4.640 0.000 0.000 0.196 159 D C 1.969 178.268 176.300 -0.001 0.000 0.985 159 D CA 1.333 55.332 54.000 -0.003 0.000 0.834 159 D CB -0.462 40.321 40.800 -0.028 0.000 0.987 159 D HN 0.588 nan 8.370 nan 0.000 0.452 160 E N 0.492 120.691 120.200 -0.002 0.000 2.119 160 E HA -0.284 4.066 4.350 0.000 0.000 0.221 160 E C 2.071 178.675 176.600 0.007 0.000 1.062 160 E CA 1.436 57.841 56.400 0.008 0.000 0.894 160 E CB -0.088 29.630 29.700 0.029 0.000 0.785 160 E HN 0.029 nan 8.360 nan 0.000 0.472 161 K N 0.943 121.358 120.400 0.025 0.000 2.044 161 K HA -0.195 4.125 4.320 0.000 0.000 0.210 161 K C 2.047 178.648 176.600 0.001 0.000 1.049 161 K CA 1.522 57.819 56.287 0.016 0.000 0.927 161 K CB -0.262 32.262 32.500 0.041 0.000 0.713 161 K HN 0.065 nan 8.250 nan 0.000 0.443 162 R N 0.119 120.622 120.500 0.005 0.000 2.148 162 R HA -0.125 4.215 4.340 0.000 0.000 0.227 162 R C 2.224 178.520 176.300 -0.008 0.000 1.103 162 R CA 1.412 57.512 56.100 0.001 0.000 0.983 162 R CB -0.074 30.228 30.300 0.003 0.000 0.874 162 R HN 0.265 nan 8.270 nan 0.000 0.451 163 E N 0.617 120.809 120.200 -0.014 0.000 2.107 163 E HA -0.152 4.198 4.350 0.000 0.000 0.191 163 E C 1.722 178.304 176.600 -0.030 0.000 0.982 163 E CA 0.613 56.998 56.400 -0.025 0.000 0.809 163 E CB -0.039 29.645 29.700 -0.026 0.000 0.756 163 E HN 0.123 nan 8.360 nan 0.000 0.459 164 L N 0.366 121.570 121.223 -0.031 0.000 2.017 164 L HA -0.089 4.251 4.340 0.000 0.000 0.208 164 L C 1.966 178.858 176.870 0.037 0.000 1.073 164 L CA 1.727 56.551 54.840 -0.026 0.000 0.745 164 L CB -0.514 41.458 42.059 -0.145 0.000 0.894 164 L HN 0.266 nan 8.230 nan 0.000 0.432 165 L N -0.559 120.668 121.223 0.006 0.000 2.131 165 L HA -0.192 4.148 4.340 0.000 0.000 0.210 165 L C 2.600 179.483 176.870 0.022 0.000 1.092 165 L CA 1.500 56.357 54.840 0.029 0.000 0.759 165 L CB -0.712 41.355 42.059 0.014 0.000 0.903 165 L HN 0.312 nan 8.230 nan 0.000 0.435 166 K N -0.015 120.380 120.400 -0.008 0.000 2.025 166 K HA -0.126 4.194 4.320 0.000 0.000 0.207 166 K C 2.331 178.897 176.600 -0.056 0.000 1.049 166 K CA 0.890 57.161 56.287 -0.026 0.000 0.933 166 K CB 0.126 32.605 32.500 -0.035 0.000 0.714 166 K HN 0.006 nan 8.250 nan 0.000 0.438 167 R N -0.378 120.060 120.500 -0.103 0.000 2.189 167 R HA -0.090 4.250 4.340 0.000 0.000 0.223 167 R C 1.218 177.301 176.300 -0.361 0.000 1.092 167 R CA 1.231 57.187 56.100 -0.239 0.000 0.989 167 R CB -0.454 29.650 30.300 -0.326 0.000 0.876 167 R HN 0.405 nan 8.270 nan 0.000 0.457 168 Y N -0.007 120.270 120.300 -0.038 0.000 2.467 168 Y HA 0.211 4.761 4.550 0.000 0.000 0.250 168 Y C 0.143 176.032 175.900 -0.018 0.000 1.155 168 Y CA -0.460 57.624 58.100 -0.026 0.000 1.249 168 Y CB 0.232 38.671 38.460 -0.036 0.000 1.146 168 Y HN -0.112 nan 8.280 nan 0.000 0.524 169 R N 0.690 121.217 120.500 0.045 0.000 3.266 169 R HA -0.211 4.129 4.340 0.000 0.000 0.245 169 R C -0.960 175.375 176.300 0.058 0.000 0.941 169 R CA 0.356 56.478 56.100 0.037 0.000 0.638 169 R CB -2.561 27.750 30.300 0.018 0.000 1.019 169 R HN 0.327 nan 8.270 nan 0.000 0.462 170 L N 0.371 121.636 121.223 0.071 0.000 2.375 170 L HA 0.389 4.729 4.340 0.000 0.000 0.268 170 L C 0.718 177.607 176.870 0.032 0.000 1.058 170 L CA -1.004 53.867 54.840 0.053 0.000 0.803 170 L CB 1.075 43.165 42.059 0.051 0.000 1.212 170 L HN 0.068 nan 8.230 nan 0.000 0.451 171 K N 0.516 120.931 120.400 0.025 0.000 2.126 171 K HA 0.154 4.474 4.320 0.000 0.000 0.257 171 K C 0.669 177.279 176.600 0.016 0.000 1.007 171 K CA -0.541 55.757 56.287 0.019 0.000 0.928 171 K CB 1.070 33.579 32.500 0.016 0.000 1.013 171 K HN 0.461 nan 8.250 nan 0.000 0.473 172 E N 0.633 120.842 120.200 0.015 0.000 2.058 172 E HA -0.223 4.127 4.350 0.000 0.000 0.194 172 E C 1.751 178.359 176.600 0.014 0.000 0.997 172 E CA 1.936 58.345 56.400 0.015 0.000 0.801 172 E CB -0.054 29.655 29.700 0.016 0.000 0.746 172 E HN 0.675 nan 8.360 nan 0.000 0.450 173 S N 0.388 116.096 115.700 0.013 0.000 2.547 173 S HA -0.139 4.331 4.470 0.000 0.000 0.235 173 S C 1.561 176.168 174.600 0.012 0.000 0.980 173 S CA 0.683 58.890 58.200 0.012 0.000 0.941 173 S CB -0.061 63.146 63.200 0.011 0.000 0.763 173 S HN 0.213 nan 8.310 nan 0.000 0.532 174 Q N 0.207 120.014 119.800 0.012 0.000 2.403 174 Q HA 0.383 4.723 4.340 0.000 0.000 0.203 174 Q C -0.067 175.935 176.000 0.005 0.000 0.932 174 Q CA 0.031 55.840 55.803 0.010 0.000 0.945 174 Q CB 0.093 28.840 28.738 0.014 0.000 1.045 174 Q HN 0.564 nan 8.270 nan 0.000 0.511 175 L N 0.908 122.135 121.223 0.007 0.000 2.352 175 L HA 0.419 4.759 4.340 0.000 0.000 0.269 175 L C -2.135 174.742 176.870 0.013 0.000 1.034 175 L CA -2.355 52.488 54.840 0.006 0.000 0.806 175 L CB 1.017 43.084 42.059 0.013 0.000 1.244 175 L HN -0.106 nan 8.230 nan 0.000 0.447 176 P HA 0.207 nan 4.420 nan 0.000 0.270 176 P C -1.200 176.115 177.300 0.024 0.000 1.223 176 P CA -0.192 62.918 63.100 0.016 0.000 0.785 176 P CB 0.550 32.258 31.700 0.014 0.000 0.923 177 R N 1.035 121.548 120.500 0.021 0.000 2.832 177 R HA 0.781 5.121 4.340 0.000 0.000 0.271 177 R C -0.631 175.687 176.300 0.030 0.000 0.996 177 R CA -1.003 55.112 56.100 0.026 0.000 0.977 177 R CB 1.877 32.189 30.300 0.019 0.000 1.168 177 R HN 0.452 nan 8.270 nan 0.000 0.482 178 I N 1.391 121.983 120.570 0.037 0.000 2.569 178 I HA 0.181 4.351 4.170 0.000 0.000 0.290 178 I C -0.646 175.489 176.117 0.029 0.000 1.088 178 I CA -0.731 60.594 61.300 0.042 0.000 1.047 178 I CB 2.001 40.042 38.000 0.069 0.000 1.237 178 I HN 0.545 nan 8.210 nan 0.000 0.421 179 Q N 5.972 125.784 119.800 0.021 0.000 2.382 179 Q HA 0.183 4.523 4.340 0.000 0.000 0.229 179 Q C 0.627 176.632 176.000 0.010 0.000 1.006 179 Q CA -0.432 55.379 55.803 0.013 0.000 0.916 179 Q CB 1.111 29.853 28.738 0.007 0.000 1.235 179 Q HN 0.689 nan 8.270 nan 0.000 0.512 180 R N 0.712 121.215 120.500 0.004 0.000 2.127 180 R HA -0.132 4.208 4.340 0.000 0.000 0.238 180 R C 0.963 177.258 176.300 -0.008 0.000 1.134 180 R CA 1.702 57.803 56.100 0.001 0.000 0.975 180 R CB -0.031 30.268 30.300 -0.003 0.000 0.865 180 R HN 0.658 nan 8.270 nan 0.000 0.447 181 A N 0.429 123.243 122.820 -0.011 0.000 2.630 181 A HA 0.106 4.426 4.320 0.000 0.000 0.290 181 A C -0.487 177.087 177.584 -0.016 0.000 1.267 181 A CA -0.534 51.490 52.037 -0.021 0.000 0.950 181 A CB -0.058 18.926 19.000 -0.026 0.000 1.144 181 A HN 0.357 nan 8.150 nan 0.000 0.527 182 D N 0.569 120.965 120.400 -0.006 0.000 2.472 182 D HA 0.035 4.675 4.640 0.000 0.000 0.237 182 D C -1.649 174.646 176.300 -0.009 0.000 1.141 182 D CA -0.945 53.053 54.000 -0.003 0.000 0.875 182 D CB 1.292 42.096 40.800 0.008 0.000 1.192 182 D HN 0.010 nan 8.370 nan 0.000 0.450 183 P HA -0.106 nan 4.420 nan 0.000 0.220 183 P C 1.218 178.509 177.300 -0.015 0.000 1.148 183 P CA 0.519 63.612 63.100 -0.012 0.000 0.803 183 P CB 0.389 32.072 31.700 -0.027 0.000 0.782 184 V N -0.877 119.000 119.914 -0.060 0.000 2.992 184 V HA 0.003 4.123 4.120 0.000 0.000 0.250 184 V C 2.222 178.280 176.094 -0.059 0.000 1.090 184 V CA 1.497 63.710 62.300 -0.145 0.000 1.101 184 V CB -1.261 30.302 31.823 -0.434 0.000 0.743 184 V HN 0.055 nan 8.190 nan 0.000 0.468 185 A N 0.118 122.919 122.820 -0.032 0.000 1.969 185 A HA -0.089 4.231 4.320 0.000 0.000 0.218 185 A C 2.142 179.747 177.584 0.035 0.000 1.169 185 A CA 1.393 53.430 52.037 0.001 0.000 0.635 185 A CB -0.389 18.614 19.000 0.006 0.000 0.810 185 A HN 0.494 nan 8.150 nan 0.000 0.445 186 L N -2.260 118.990 121.223 0.045 0.000 2.141 186 L HA -0.168 4.172 4.340 0.000 0.000 0.209 186 L C 2.530 179.497 176.870 0.162 0.000 1.094 186 L CA 1.568 56.445 54.840 0.062 0.000 0.763 186 L CB -0.600 41.472 42.059 0.022 0.000 0.908 186 L HN 0.605 nan 8.230 nan 0.000 0.437 187 Y N 0.725 121.051 120.300 0.044 0.000 2.181 187 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 187 Y C 2.143 178.048 175.900 0.009 0.000 1.146 187 Y CA 1.409 59.534 58.100 0.043 0.000 1.164 187 Y CB 0.082 38.527 38.460 -0.025 0.000 0.982 187 Y HN 0.025 nan 8.280 nan 0.000 0.515 188 L N 0.107 121.427 121.223 0.162 0.000 2.627 188 L HA 0.162 4.502 4.340 0.000 0.000 0.233 188 L C 1.328 178.200 176.870 0.003 0.000 1.144 188 L CA 0.476 55.351 54.840 0.058 0.000 0.892 188 L CB -0.908 41.192 42.059 0.068 0.000 1.039 188 L HN 0.490 nan 8.230 nan 0.000 0.442 189 G N 1.545 110.358 108.800 0.021 0.000 2.395 189 G HA2 -0.279 3.681 3.960 0.000 0.000 0.300 189 G HA3 -0.279 3.681 3.960 0.000 0.000 0.300 189 G C 0.213 175.113 174.900 0.000 0.000 0.998 189 G CA 0.110 45.221 45.100 0.017 0.000 1.046 189 G HN 0.283 nan 8.290 nan 0.000 0.513 190 L N -0.992 120.234 121.223 0.005 0.000 2.456 190 L HA 0.497 4.837 4.340 0.000 0.000 0.257 190 L C 0.903 177.774 176.870 0.002 0.000 1.162 190 L CA -0.300 54.539 54.840 -0.001 0.000 0.808 190 L CB 0.714 42.780 42.059 0.012 0.000 1.136 190 L HN 0.106 nan 8.230 nan 0.000 0.466 191 K N 1.456 121.857 120.400 0.003 0.000 2.259 191 K HA 0.332 4.652 4.320 0.000 0.000 0.252 191 K C -0.517 176.091 176.600 0.013 0.000 0.936 191 K CA -0.940 55.352 56.287 0.007 0.000 0.810 191 K CB 2.348 34.851 32.500 0.005 0.000 1.143 191 K HN 0.518 nan 8.250 nan 0.000 0.427 192 R N 0.433 120.941 120.500 0.013 0.000 2.587 192 R HA -0.122 4.218 4.340 0.000 0.000 0.268 192 R C 0.551 176.864 176.300 0.020 0.000 0.978 192 R CA 1.962 58.071 56.100 0.016 0.000 1.097 192 R CB -0.177 30.131 30.300 0.013 0.000 0.917 192 R HN 0.906 nan 8.270 nan 0.000 0.414 193 G N 1.958 110.772 108.800 0.024 0.000 2.225 193 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 193 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 193 G C -0.157 174.763 174.900 0.035 0.000 0.988 193 G CA 0.420 45.536 45.100 0.027 0.000 0.625 193 G HN 0.715 nan 8.290 nan 0.000 0.527 194 E N -0.182 120.039 120.200 0.035 0.000 2.390 194 E HA 0.479 4.829 4.350 0.000 0.000 0.261 194 E C -0.231 176.404 176.600 0.059 0.000 1.076 194 E CA -0.230 56.198 56.400 0.047 0.000 0.905 194 E CB 1.934 31.654 29.700 0.034 0.000 0.984 194 E HN 0.108 nan 8.360 nan 0.000 0.427 195 V N 2.927 122.888 119.914 0.077 0.000 2.495 195 V HA 0.243 4.363 4.120 0.000 0.000 0.298 195 V C -0.237 175.933 176.094 0.127 0.000 1.031 195 V CA -0.700 61.658 62.300 0.098 0.000 0.871 195 V CB 1.693 33.570 31.823 0.091 0.000 0.988 195 V HN 0.449 nan 8.190 nan 0.000 0.432 196 V N 2.483 122.479 119.914 0.137 0.000 2.630 196 V HA 0.686 4.806 4.120 0.000 0.000 0.305 196 V C -0.392 175.788 176.094 0.143 0.000 1.046 196 V CA -1.090 61.300 62.300 0.149 0.000 0.934 196 V CB 1.595 33.523 31.823 0.175 0.000 1.003 196 V HN 0.854 nan 8.190 nan 0.000 0.451 197 K N 2.813 123.282 120.400 0.116 0.000 2.307 197 K HA 0.707 5.027 4.320 0.000 0.000 0.263 197 K C -1.573 174.988 176.600 -0.066 0.000 0.973 197 K CA -0.683 55.605 56.287 0.002 0.000 0.846 197 K CB 1.489 34.029 32.500 0.067 0.000 1.100 197 K HN 0.730 nan 8.250 nan 0.000 0.438 198 I N 5.771 126.208 120.570 -0.221 0.000 2.339 198 I HA 0.322 4.492 4.170 0.000 0.000 0.290 198 I C -0.557 175.428 176.117 -0.219 0.000 0.994 198 I CA -0.303 60.854 61.300 -0.239 0.000 1.191 198 I CB 1.417 39.214 38.000 -0.340 0.000 1.343 198 I HN 0.541 nan 8.210 nan 0.000 0.458 199 I N 7.312 127.797 120.570 -0.141 0.000 2.362 199 I HA 0.460 4.630 4.170 0.000 0.000 0.289 199 I C -0.204 175.869 176.117 -0.075 0.000 0.994 199 I CA -0.551 60.680 61.300 -0.115 0.000 1.158 199 I CB 0.722 38.686 38.000 -0.061 0.000 1.315 199 I HN 0.555 nan 8.210 nan 0.000 0.451 200 R N 4.732 125.201 120.500 -0.052 0.000 2.832 200 R HA 0.672 5.012 4.340 0.000 0.000 0.271 200 R C -0.840 175.463 176.300 0.005 0.000 0.996 200 R CA -1.293 54.792 56.100 -0.024 0.000 0.977 200 R CB 1.240 31.526 30.300 -0.023 0.000 1.168 200 R HN 0.139 nan 8.270 nan 0.000 0.482 201 K N 0.680 121.081 120.400 0.000 0.000 2.149 201 K HA 0.341 4.661 4.320 0.000 0.000 0.245 201 K C -0.264 176.340 176.600 0.007 0.000 1.024 201 K CA -0.339 55.952 56.287 0.006 0.000 0.899 201 K CB 1.067 33.567 32.500 -0.001 0.000 1.038 201 K HN 0.662 nan 8.250 nan 0.000 0.496 202 S N -0.294 115.407 115.700 0.003 0.000 2.570 202 S HA 0.115 4.585 4.470 0.000 0.000 0.286 202 S C -0.247 174.345 174.600 -0.014 0.000 1.143 202 S CA -0.628 57.565 58.200 -0.011 0.000 0.921 202 S CB 0.466 63.663 63.200 -0.004 0.000 1.108 202 S HN 0.586 nan 8.310 nan 0.000 0.456 203 E N 2.292 122.478 120.200 -0.024 0.000 2.489 203 E HA 0.137 4.487 4.350 0.000 0.000 0.193 203 E C 0.739 177.327 176.600 -0.020 0.000 1.057 203 E CA 0.220 56.609 56.400 -0.018 0.000 0.866 203 E CB 0.141 29.828 29.700 -0.021 0.000 0.916 203 E HN 0.455 nan 8.360 nan 0.000 0.500 204 T N -0.020 114.518 114.554 -0.026 0.000 3.056 204 T HA -0.014 4.336 4.350 0.000 0.000 0.241 204 T C 1.711 176.404 174.700 -0.012 0.000 1.006 204 T CA 0.955 63.040 62.100 -0.024 0.000 1.115 204 T CB 0.352 69.195 68.868 -0.041 0.000 0.939 204 T HN 0.305 nan 8.240 nan 0.000 0.462 205 S N -0.758 114.940 115.700 -0.003 0.000 2.632 205 S HA 0.471 4.941 4.470 0.000 0.000 0.237 205 S C 1.789 176.401 174.600 0.020 0.000 1.037 205 S CA 0.872 59.081 58.200 0.015 0.000 1.009 205 S CB 0.574 63.794 63.200 0.033 0.000 0.974 205 S HN 0.617 nan 8.310 nan 0.000 0.544 206 G N 2.008 110.816 108.800 0.014 0.000 2.550 206 G HA2 -0.289 3.671 3.960 0.000 0.000 0.233 206 G HA3 -0.289 3.671 3.960 0.000 0.000 0.233 206 G C 0.183 175.095 174.900 0.021 0.000 1.170 206 G CA 0.308 45.416 45.100 0.014 0.000 0.693 206 G HN 0.664 nan 8.290 nan 0.000 0.512 207 R N -0.912 119.609 120.500 0.034 0.000 2.750 207 R HA 0.667 5.007 4.340 0.000 0.000 0.281 207 R C -1.598 174.754 176.300 0.087 0.000 0.972 207 R CA -0.761 55.364 56.100 0.043 0.000 0.912 207 R CB 2.137 32.452 30.300 0.024 0.000 1.187 207 R HN 0.294 nan 8.270 nan 0.000 0.464 208 Y N 0.477 120.754 120.300 -0.038 0.000 2.470 208 Y HA 0.606 5.156 4.550 0.000 0.000 0.341 208 Y C -1.548 174.300 175.900 -0.086 0.000 1.021 208 Y CA -0.677 57.392 58.100 -0.052 0.000 1.025 208 Y CB 2.021 40.448 38.460 -0.054 0.000 1.266 208 Y HN 0.759 nan 8.280 nan 0.000 0.448 209 A N 3.551 126.053 122.820 -0.530 0.000 2.324 209 A HA 0.807 5.127 4.320 0.000 0.000 0.330 209 A C -0.758 176.277 177.584 -0.914 0.000 1.165 209 A CA -0.108 51.574 52.037 -0.592 0.000 0.813 209 A CB 1.470 20.210 19.000 -0.434 0.000 1.197 209 A HN 0.748 nan 8.150 nan 0.000 0.484 210 S N 0.094 115.353 115.700 -0.735 0.000 2.811 210 S HA 0.878 5.348 4.470 0.000 0.000 0.311 210 S C -1.658 172.443 174.600 -0.832 0.000 1.152 210 S CA -0.421 57.373 58.200 -0.676 0.000 0.864 210 S CB 0.880 63.897 63.200 -0.305 0.000 1.226 210 S HN 0.593 nan 8.310 nan 0.000 0.541 211 Y N 0.017 120.246 120.300 -0.118 0.000 2.492 211 Y HA 0.654 5.204 4.550 0.000 0.000 0.346 211 Y C 0.003 175.878 175.900 -0.041 0.000 0.997 211 Y CA -0.831 57.227 58.100 -0.070 0.000 1.025 211 Y CB 1.985 40.398 38.460 -0.078 0.000 1.263 211 Y HN 0.570 nan 8.280 nan 0.000 0.454 212 R N 2.126 122.677 120.500 0.084 0.000 2.795 212 R HA 0.631 4.971 4.340 0.000 0.000 0.275 212 R C -1.649 174.699 176.300 0.081 0.000 0.981 212 R CA -0.994 55.148 56.100 0.071 0.000 0.917 212 R CB 2.948 33.278 30.300 0.049 0.000 1.202 212 R HN 0.700 nan 8.270 nan 0.000 0.469 213 I N 1.675 122.282 120.570 0.061 0.000 2.339 213 I HA 0.220 4.390 4.170 0.000 0.000 0.290 213 I C -0.233 175.910 176.117 0.044 0.000 0.994 213 I CA -0.713 60.618 61.300 0.053 0.000 1.191 213 I CB 0.940 38.965 38.000 0.042 0.000 1.343 213 I HN 0.713 nan 8.210 nan 0.000 0.458 214 C N 9.264 128.591 119.300 0.044 0.000 2.590 214 C HA 0.168 4.628 4.460 0.000 0.000 0.411 214 C C 0.696 175.700 174.990 0.025 0.000 1.420 214 C CA -0.498 58.541 59.018 0.034 0.000 1.643 214 C CB -0.614 27.145 27.740 0.032 0.000 2.528 214 C HN 0.713 nan 8.230 nan 0.000 0.606 215 M N 0.000 119.612 119.600 0.020 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.309 55.300 0.014 0.000 0.988 215 M CB 0.000 32.608 32.600 0.012 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411