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 3gtg_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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 D N -1.652 118.752 120.400 0.006 0.000 2.514 2 D HA 0.289 4.929 4.640 0.000 0.000 0.225 2 D C 1.337 177.642 176.300 0.007 0.000 1.159 2 D CA 0.965 54.967 54.000 0.005 0.000 0.823 2 D CB 1.003 41.804 40.800 0.002 0.000 1.097 2 D HN 0.691 nan 8.370 nan 0.000 0.519 3 Q N -0.262 119.544 119.800 0.010 0.000 2.392 3 Q HA 0.180 4.520 4.340 0.000 0.000 0.219 3 Q C 1.229 177.240 176.000 0.017 0.000 0.895 3 Q CA 0.465 56.276 55.803 0.014 0.000 0.929 3 Q CB 0.608 29.354 28.738 0.014 0.000 1.077 3 Q HN 0.002 nan 8.270 nan 0.000 0.532 4 E N 0.062 120.271 120.200 0.015 0.000 2.418 4 E HA -0.059 4.291 4.350 0.000 0.000 0.197 4 E C 0.846 177.457 176.600 0.019 0.000 1.026 4 E CA 0.601 57.011 56.400 0.017 0.000 0.862 4 E CB 0.225 29.933 29.700 0.014 0.000 0.799 4 E HN 0.302 nan 8.360 nan 0.000 0.518 5 N N 0.117 118.827 118.700 0.016 0.000 2.395 5 N HA -0.078 4.662 4.740 0.000 0.000 0.175 5 N C 1.303 176.826 175.510 0.022 0.000 1.029 5 N CA 0.508 53.567 53.050 0.016 0.000 0.897 5 N CB 0.120 38.611 38.487 0.008 0.000 0.991 5 N HN 0.081 nan 8.380 nan 0.000 0.441 6 E N 0.743 120.957 120.200 0.023 0.000 2.385 6 E HA 0.110 4.460 4.350 0.000 0.000 0.194 6 E C 1.324 177.952 176.600 0.046 0.000 1.013 6 E CA 0.154 56.571 56.400 0.028 0.000 0.866 6 E CB 0.457 30.169 29.700 0.021 0.000 0.832 6 E HN 0.321 nan 8.360 nan 0.000 0.500 7 R N -0.182 120.345 120.500 0.044 0.000 2.175 7 R HA 0.143 4.483 4.340 0.000 0.000 0.202 7 R C 1.998 178.334 176.300 0.060 0.000 1.018 7 R CA 0.212 56.344 56.100 0.053 0.000 1.029 7 R CB -0.108 30.216 30.300 0.039 0.000 0.959 7 R HN 0.107 nan 8.270 nan 0.000 0.480 8 N N 1.220 119.950 118.700 0.051 0.000 2.364 8 N HA -0.146 4.594 4.740 0.000 0.000 0.183 8 N C 1.774 177.330 175.510 0.077 0.000 1.022 8 N CA 0.603 53.684 53.050 0.053 0.000 0.883 8 N CB 0.184 38.695 38.487 0.040 0.000 0.965 8 N HN 0.206 nan 8.380 nan 0.000 0.438 9 I N -0.373 120.251 120.570 0.089 0.000 2.270 9 I HA -0.192 3.978 4.170 0.000 0.000 0.239 9 I C 2.402 178.649 176.117 0.217 0.000 1.080 9 I CA 0.766 62.147 61.300 0.135 0.000 1.383 9 I CB -0.463 37.591 38.000 0.089 0.000 1.097 9 I HN 0.069 nan 8.210 nan 0.000 0.420 10 S N 1.082 116.899 115.700 0.195 0.000 2.389 10 S HA -0.316 4.154 4.470 0.000 0.000 0.231 10 S C 2.220 176.954 174.600 0.224 0.000 1.052 10 S CA 1.944 60.304 58.200 0.267 0.000 1.053 10 S CB -0.486 62.826 63.200 0.187 0.000 0.886 10 S HN 0.487 nan 8.310 nan 0.000 0.456 11 R N -0.119 120.457 120.500 0.125 0.000 2.062 11 R HA 0.028 4.368 4.340 0.000 0.000 0.231 11 R C 2.411 178.753 176.300 0.071 0.000 1.136 11 R CA 1.437 57.572 56.100 0.059 0.000 0.948 11 R CB -0.748 29.574 30.300 0.037 0.000 0.845 11 R HN 0.426 nan 8.270 nan 0.000 0.430 12 L N 0.510 121.805 121.223 0.120 0.000 2.129 12 L HA -0.202 4.138 4.340 0.000 0.000 0.212 12 L C 1.861 178.822 176.870 0.151 0.000 1.087 12 L CA 1.624 56.546 54.840 0.137 0.000 0.757 12 L CB -0.594 41.556 42.059 0.152 0.000 0.896 12 L HN 0.309 nan 8.230 nan 0.000 0.434 13 W N 0.661 121.918 121.300 -0.070 0.000 2.378 13 W HA -0.156 4.504 4.660 0.000 0.000 0.313 13 W C 2.704 179.081 176.519 -0.238 0.000 1.197 13 W CA 1.758 58.880 57.345 -0.370 0.000 1.304 13 W CB -0.537 28.703 29.460 -0.366 0.000 1.148 13 W HN 0.028 nan 8.180 nan 0.000 0.494 14 R N 0.089 120.382 120.500 -0.345 0.000 2.152 14 R HA -0.111 4.229 4.340 0.000 0.000 0.232 14 R C 2.338 178.480 176.300 -0.263 0.000 1.117 14 R CA 1.347 57.159 56.100 -0.481 0.000 0.981 14 R CB -0.641 29.431 30.300 -0.380 0.000 0.870 14 R HN 0.254 nan 8.270 nan 0.000 0.451 15 A N 0.549 123.304 122.820 -0.108 0.000 1.898 15 A HA -0.194 4.126 4.320 0.000 0.000 0.216 15 A C 1.841 179.458 177.584 0.056 0.000 1.181 15 A CA 1.010 53.036 52.037 -0.018 0.000 0.620 15 A CB -0.573 18.469 19.000 0.069 0.000 0.819 15 A HN 0.336 nan 8.150 nan 0.000 0.442 16 F N 0.689 120.585 119.950 -0.090 0.000 2.010 16 F HA -0.194 4.333 4.527 0.000 0.000 0.296 16 F C 2.388 178.129 175.800 -0.099 0.000 1.146 16 F CA 2.241 60.196 58.000 -0.076 0.000 1.181 16 F CB -0.626 38.215 39.000 -0.265 0.000 0.965 16 F HN 0.266 nan 8.300 nan 0.000 0.480 17 R N -0.289 120.106 120.500 -0.175 0.000 2.162 17 R HA -0.252 4.088 4.340 0.000 0.000 0.245 17 R C 2.046 178.186 176.300 -0.266 0.000 1.129 17 R CA 2.842 58.778 56.100 -0.273 0.000 0.940 17 R CB -1.228 28.864 30.300 -0.345 0.000 0.875 17 R HN 0.344 nan 8.270 nan 0.000 0.437 18 T N 0.236 114.644 114.554 -0.242 0.000 2.929 18 T HA -0.059 4.291 4.350 0.000 0.000 0.271 18 T C 1.667 176.265 174.700 -0.170 0.000 1.085 18 T CA 1.204 63.176 62.100 -0.212 0.000 1.125 18 T CB -0.016 68.721 68.868 -0.217 0.000 0.874 18 T HN 0.134 nan 8.240 nan 0.000 0.494 19 V N 1.321 121.130 119.914 -0.176 0.000 2.379 19 V HA -0.113 4.007 4.120 0.000 0.000 0.245 19 V C 2.534 178.524 176.094 -0.173 0.000 1.044 19 V CA 1.208 63.407 62.300 -0.169 0.000 1.036 19 V CB -0.358 31.413 31.823 -0.086 0.000 0.664 19 V HN 0.380 nan 8.190 nan 0.000 0.453 20 K N 0.467 120.734 120.400 -0.222 0.000 1.991 20 K HA -0.232 4.088 4.320 0.000 0.000 0.212 20 K C 2.105 178.632 176.600 -0.122 0.000 1.049 20 K CA 1.822 58.000 56.287 -0.183 0.000 0.932 20 K CB -0.513 31.811 32.500 -0.293 0.000 0.717 20 K HN 0.497 nan 8.250 nan 0.000 0.441 21 E N 0.879 121.010 120.200 -0.116 0.000 2.108 21 E HA -0.243 4.107 4.350 0.000 0.000 0.203 21 E C 1.999 178.559 176.600 -0.067 0.000 1.022 21 E CA 1.983 58.358 56.400 -0.042 0.000 0.823 21 E CB -0.185 29.499 29.700 -0.027 0.000 0.744 21 E HN 0.262 nan 8.360 nan 0.000 0.456 22 M N 0.389 119.865 119.600 -0.207 0.000 2.073 22 M HA -0.227 4.253 4.480 0.000 0.000 0.258 22 M C 2.149 178.270 176.300 -0.298 0.000 1.070 22 M CA 1.718 56.660 55.300 -0.596 0.000 1.103 22 M CB -0.143 31.988 32.600 -0.782 0.000 1.321 22 M HN 0.075 nan 8.290 nan 0.000 0.405 23 V N 1.960 121.793 119.914 -0.136 0.000 2.231 23 V HA -0.375 3.745 4.120 0.000 0.000 0.250 23 V C 2.442 178.631 176.094 0.159 0.000 1.058 23 V CA 2.728 65.054 62.300 0.043 0.000 1.022 23 V CB -1.562 30.292 31.823 0.051 0.000 0.640 23 V HN 0.652 nan 8.190 nan 0.000 0.445 24 K N 0.078 120.527 120.400 0.081 0.000 2.148 24 K HA -0.202 4.118 4.320 0.000 0.000 0.204 24 K C 1.452 178.082 176.600 0.050 0.000 1.050 24 K CA 2.029 58.375 56.287 0.099 0.000 0.942 24 K CB -0.408 32.126 32.500 0.057 0.000 0.724 24 K HN 0.376 nan 8.250 nan 0.000 0.446 25 D N 0.743 121.144 120.400 0.002 0.000 2.347 25 D HA -0.014 4.626 4.640 0.000 0.000 0.215 25 D C 1.676 177.939 176.300 -0.061 0.000 0.976 25 D CA 0.336 54.335 54.000 -0.002 0.000 0.884 25 D CB 0.140 40.970 40.800 0.051 0.000 0.915 25 D HN 0.213 nan 8.370 nan 0.000 0.526 26 R N -0.174 120.271 120.500 -0.093 0.000 2.148 26 R HA 0.063 4.403 4.340 0.000 0.000 0.223 26 R C 1.372 177.503 176.300 -0.280 0.000 1.088 26 R CA 0.972 56.976 56.100 -0.160 0.000 0.985 26 R CB 0.060 30.325 30.300 -0.060 0.000 0.880 26 R HN 0.233 nan 8.270 nan 0.000 0.451 27 G N -0.747 107.939 108.800 -0.190 0.000 2.155 27 G HA2 -0.196 3.764 3.960 0.000 0.000 0.130 27 G HA3 -0.196 3.764 3.960 0.000 0.000 0.130 27 G C -0.185 174.622 174.900 -0.154 0.000 1.027 27 G CA -0.550 44.445 45.100 -0.175 0.000 0.705 27 G HN 0.235 nan 8.290 nan 0.000 0.496 28 Y N -1.142 119.191 120.300 0.055 0.000 2.453 28 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 28 Y C 0.291 176.316 175.900 0.209 0.000 1.323 28 Y CA -1.138 57.033 58.100 0.118 0.000 1.526 28 Y CB 0.637 39.154 38.460 0.095 0.000 1.603 28 Y HN 0.048 nan 8.280 nan 0.000 0.563 29 F N 2.409 122.511 119.950 0.253 0.000 2.332 29 F HA 0.582 5.109 4.527 -0.000 0.000 0.368 29 F C -1.109 174.742 175.800 0.085 0.000 1.110 29 F CA -1.271 56.812 58.000 0.138 0.000 1.087 29 F CB -0.094 38.986 39.000 0.133 0.000 1.235 29 F HN 0.106 nan 8.300 nan 0.000 0.470 30 I N 3.985 124.394 120.570 -0.268 0.000 2.680 30 I HA 0.161 4.331 4.170 0.000 0.000 0.291 30 I C -0.284 175.628 176.117 -0.341 0.000 1.244 30 I CA -0.890 60.219 61.300 -0.319 0.000 1.042 30 I CB 2.377 40.283 38.000 -0.158 0.000 1.277 30 I HN 0.392 nan 8.210 nan 0.000 0.423 31 T N 2.322 116.668 114.554 -0.345 0.000 2.918 31 T HA 0.071 4.421 4.350 0.000 0.000 0.302 31 T C 0.725 175.351 174.700 -0.123 0.000 1.045 31 T CA 0.190 62.157 62.100 -0.221 0.000 1.114 31 T CB 1.297 70.056 68.868 -0.182 0.000 0.965 31 T HN 0.715 nan 8.240 nan 0.000 0.540 32 Q N 1.945 121.699 119.800 -0.076 0.000 2.364 32 Q HA -0.006 4.334 4.340 0.000 0.000 0.207 32 Q C 1.960 177.946 176.000 -0.024 0.000 0.970 32 Q CA 1.516 57.295 55.803 -0.039 0.000 0.888 32 Q CB -0.081 28.645 28.738 -0.019 0.000 0.951 32 Q HN 0.859 nan 8.270 nan 0.000 0.469 33 E N -0.106 120.077 120.200 -0.028 0.000 2.152 33 E HA -0.204 4.146 4.350 0.000 0.000 0.192 33 E C 1.441 178.043 176.600 0.002 0.000 0.983 33 E CA 0.828 57.224 56.400 -0.007 0.000 0.818 33 E CB 0.132 29.827 29.700 -0.007 0.000 0.758 33 E HN 0.542 nan 8.360 nan 0.000 0.467 34 E N -0.149 120.035 120.200 -0.026 0.000 2.150 34 E HA -0.129 4.221 4.350 0.000 0.000 0.193 34 E C 1.996 178.603 176.600 0.010 0.000 0.985 34 E CA 0.824 57.214 56.400 -0.016 0.000 0.814 34 E CB 0.330 29.980 29.700 -0.083 0.000 0.752 34 E HN 0.072 nan 8.360 nan 0.000 0.466 35 V N 1.143 121.046 119.914 -0.019 0.000 2.239 35 V HA -0.186 3.934 4.120 0.000 0.000 0.242 35 V C 1.130 177.255 176.094 0.051 0.000 1.038 35 V CA 1.704 63.992 62.300 -0.019 0.000 1.002 35 V CB -0.406 31.390 31.823 -0.044 0.000 0.641 35 V HN 0.197 nan 8.190 nan 0.000 0.449 36 E N 1.463 121.694 120.200 0.052 0.000 2.975 36 E HA 0.074 4.424 4.350 0.000 0.000 0.301 36 E C -0.305 176.379 176.600 0.142 0.000 1.554 36 E CA -0.290 56.164 56.400 0.091 0.000 1.716 36 E CB -0.293 29.442 29.700 0.058 0.000 1.365 36 E HN 0.322 nan 8.360 nan 0.000 0.469 37 L N 0.209 121.553 121.223 0.202 0.000 2.265 37 L HA 0.419 4.759 4.340 0.000 0.000 0.288 37 L C -2.613 174.410 176.870 0.254 0.000 1.058 37 L CA -2.205 52.752 54.840 0.196 0.000 0.809 37 L CB 0.467 42.650 42.059 0.207 0.000 1.179 37 L HN -0.106 nan 8.230 nan 0.000 0.429 38 P HA 0.055 nan 4.420 nan 0.000 0.275 38 P C 0.575 177.554 177.300 -0.535 0.000 1.270 38 P CA -0.464 62.633 63.100 -0.006 0.000 0.791 38 P CB 0.539 32.231 31.700 -0.012 0.000 1.089 39 L N -0.315 120.433 121.223 -0.793 0.000 2.109 39 L HA 0.013 4.353 4.340 0.000 0.000 0.207 39 L C 0.866 177.494 176.870 -0.403 0.000 1.086 39 L CA 1.718 55.980 54.840 -0.963 0.000 0.760 39 L CB -0.962 40.719 42.059 -0.630 0.000 0.910 39 L HN 0.254 nan 8.230 nan 0.000 0.437 40 E N 0.714 120.774 120.200 -0.233 0.000 2.415 40 E HA -0.036 4.314 4.350 0.000 0.000 0.262 40 E C 0.318 176.852 176.600 -0.110 0.000 1.038 40 E CA 0.812 57.132 56.400 -0.132 0.000 0.921 40 E CB 0.565 30.218 29.700 -0.079 0.000 0.950 40 E HN 0.309 nan 8.360 nan 0.000 0.438 41 D N 0.378 120.733 120.400 -0.076 0.000 3.732 41 D HA -0.308 4.332 4.640 0.000 0.000 0.208 41 D C 0.964 177.252 176.300 -0.020 0.000 1.153 41 D CA 1.776 55.753 54.000 -0.038 0.000 2.311 41 D CB -1.591 39.208 40.800 -0.001 0.000 1.212 41 D HN 0.534 nan 8.370 nan 0.000 0.459 42 F N 1.932 121.766 119.950 -0.194 0.000 2.365 42 F HA 0.027 4.554 4.527 0.000 0.000 0.300 42 F C 2.215 177.908 175.800 -0.178 0.000 1.090 42 F CA 1.886 59.769 58.000 -0.196 0.000 1.408 42 F CB 0.023 38.740 39.000 -0.472 0.000 1.060 42 F HN 0.006 nan 8.300 nan 0.000 0.534 43 K N 0.341 120.628 120.400 -0.188 0.000 2.097 43 K HA -0.073 4.247 4.320 0.000 0.000 0.206 43 K C 1.159 177.624 176.600 -0.225 0.000 1.049 43 K CA 0.883 57.047 56.287 -0.206 0.000 0.933 43 K CB -0.272 32.146 32.500 -0.136 0.000 0.717 43 K HN 0.326 nan 8.250 nan 0.000 0.442 44 A N 0.035 122.740 122.820 -0.192 0.000 2.806 44 A HA 0.294 4.614 4.320 0.000 0.000 0.254 44 A C 0.489 177.929 177.584 -0.241 0.000 1.437 44 A CA 0.327 52.251 52.037 -0.189 0.000 0.903 44 A CB 0.648 19.564 19.000 -0.139 0.000 1.609 44 A HN 0.255 nan 8.150 nan 0.000 0.505 45 K N -3.624 116.616 120.400 -0.267 0.000 3.495 45 K HA -0.251 4.069 4.320 0.000 0.000 0.288 45 K C -0.033 176.110 176.600 -0.762 0.000 0.908 45 K CA 2.334 58.354 56.287 -0.445 0.000 1.231 45 K CB -1.153 31.128 32.500 -0.365 0.000 1.399 45 K HN 0.738 nan 8.250 nan 0.000 0.465 46 Y N -1.371 118.693 120.300 -0.394 0.000 2.666 46 Y HA 0.300 4.850 4.550 0.000 0.000 0.260 46 Y C 0.365 176.047 175.900 -0.363 0.000 1.089 46 Y CA -0.604 57.237 58.100 -0.431 0.000 1.246 46 Y CB 0.988 39.023 38.460 -0.709 0.000 1.353 46 Y HN 0.021 nan 8.280 nan 0.000 0.558 47 C N 0.770 119.950 119.300 -0.200 0.000 2.423 47 C HA 0.479 4.939 4.460 0.000 0.000 0.378 47 C C 0.297 175.218 174.990 -0.114 0.000 1.244 47 C CA -0.563 58.363 59.018 -0.153 0.000 1.978 47 C CB 1.114 28.756 27.740 -0.162 0.000 2.252 47 C HN 0.290 nan 8.230 nan 0.000 0.526 48 D N 0.011 120.361 120.400 -0.083 0.000 2.539 48 D HA 0.141 4.781 4.640 0.000 0.000 0.280 48 D C 0.704 176.969 176.300 -0.059 0.000 1.208 48 D CA -0.312 53.651 54.000 -0.062 0.000 1.088 48 D CB 0.002 40.777 40.800 -0.042 0.000 1.149 48 D HN 0.469 nan 8.370 nan 0.000 0.596 49 S N -1.006 114.667 115.700 -0.045 0.000 2.723 49 S HA -0.064 4.406 4.470 0.000 0.000 0.231 49 S C 1.111 175.689 174.600 -0.037 0.000 0.967 49 S CA 0.756 58.932 58.200 -0.041 0.000 0.958 49 S CB -0.292 62.888 63.200 -0.032 0.000 0.778 49 S HN 0.364 nan 8.310 nan 0.000 0.537 50 M N -1.512 118.065 119.600 -0.039 0.000 2.049 50 M HA 0.386 4.866 4.480 0.000 0.000 0.223 50 M C 1.010 177.286 176.300 -0.039 0.000 1.356 50 M CA 1.406 56.686 55.300 -0.033 0.000 1.017 50 M CB 0.626 33.211 32.600 -0.025 0.000 1.639 50 M HN 0.130 nan 8.290 nan 0.000 0.583 51 G N 0.594 109.366 108.800 -0.046 0.000 3.288 51 G HA2 0.018 3.978 3.960 0.000 0.000 0.219 51 G HA3 0.018 3.978 3.960 0.000 0.000 0.219 51 G C -0.296 174.572 174.900 -0.052 0.000 0.944 51 G CA -0.625 44.444 45.100 -0.052 0.000 0.854 51 G HN 0.284 nan 8.290 nan 0.000 0.632 52 R N 1.579 122.053 120.500 -0.044 0.000 2.316 52 R HA 0.412 4.752 4.340 0.000 0.000 0.314 52 R C -2.603 173.668 176.300 -0.050 0.000 1.069 52 R CA -1.359 54.721 56.100 -0.035 0.000 0.959 52 R CB 0.695 30.983 30.300 -0.020 0.000 0.987 52 R HN 0.072 nan 8.270 nan 0.000 0.446 53 P HA 0.016 nan 4.420 nan 0.000 0.276 53 P C -1.088 176.181 177.300 -0.052 0.000 1.264 53 P CA -0.383 62.671 63.100 -0.076 0.000 0.769 53 P CB 0.972 32.643 31.700 -0.048 0.000 0.840 54 Q N 3.087 122.850 119.800 -0.061 0.000 2.340 54 Q HA 0.244 4.584 4.340 0.000 0.000 0.259 54 Q C 0.820 176.812 176.000 -0.012 0.000 0.964 54 Q CA -0.017 55.772 55.803 -0.022 0.000 0.900 54 Q CB 0.701 29.429 28.738 -0.017 0.000 1.228 54 Q HN 0.213 nan 8.270 nan 0.000 0.449 55 R N 2.588 123.098 120.500 0.016 0.000 2.075 55 R HA 0.052 4.392 4.340 0.000 0.000 0.226 55 R C 1.109 177.460 176.300 0.086 0.000 1.114 55 R CA 0.994 57.112 56.100 0.030 0.000 0.972 55 R CB 0.188 30.550 30.300 0.103 0.000 0.869 55 R HN 0.540 nan 8.270 nan 0.000 0.437 56 K N 0.250 120.717 120.400 0.112 0.000 2.442 56 K HA -0.135 4.185 4.320 0.000 0.000 0.199 56 K C 1.810 178.498 176.600 0.146 0.000 1.044 56 K CA 1.039 57.416 56.287 0.149 0.000 0.941 56 K CB 0.011 32.596 32.500 0.141 0.000 0.759 56 K HN 0.158 nan 8.250 nan 0.000 0.472 57 M N -0.268 119.398 119.600 0.109 0.000 2.435 57 M HA 0.019 4.499 4.480 0.000 0.000 0.265 57 M C 1.698 178.113 176.300 0.193 0.000 1.104 57 M CA 0.926 56.296 55.300 0.116 0.000 1.140 57 M CB 0.322 32.956 32.600 0.057 0.000 1.372 57 M HN 0.109 nan 8.290 nan 0.000 0.456 58 M N -0.642 119.043 119.600 0.142 0.000 2.288 58 M HA 0.006 4.486 4.480 0.000 0.000 0.266 58 M C 0.599 177.070 176.300 0.284 0.000 1.072 58 M CA 0.269 55.631 55.300 0.104 0.000 1.132 58 M CB -0.339 31.989 32.600 -0.453 0.000 1.386 58 M HN 0.005 nan 8.290 nan 0.000 0.432 59 S N 2.047 117.857 115.700 0.184 0.000 2.599 59 S HA 0.072 4.542 4.470 0.000 0.000 0.303 59 S C -0.376 174.164 174.600 -0.099 0.000 1.267 59 S CA 0.288 58.469 58.200 -0.031 0.000 1.055 59 S CB -0.414 62.745 63.200 -0.069 0.000 0.790 59 S HN 0.317 nan 8.310 nan 0.000 0.500 60 F N -0.461 119.181 119.950 -0.514 0.000 2.654 60 F HA 0.580 5.107 4.527 -0.000 0.000 0.308 60 F C -0.554 174.949 175.800 -0.495 0.000 1.108 60 F CA -1.515 56.262 58.000 -0.372 0.000 0.957 60 F CB 0.990 39.962 39.000 -0.046 0.000 1.309 60 F HN 0.546 nan 8.300 nan 0.000 0.446 61 Q N 2.460 122.373 119.800 0.189 0.000 2.396 61 Q HA 0.822 5.162 4.340 0.000 0.000 0.221 61 Q C -1.122 175.048 176.000 0.284 0.000 1.025 61 Q CA -0.667 55.337 55.803 0.336 0.000 0.946 61 Q CB 1.618 30.738 28.738 0.638 0.000 1.224 61 Q HN 1.101 nan 8.270 nan 0.000 0.539 62 A N 1.596 124.495 122.820 0.133 0.000 2.475 62 A HA 0.672 4.992 4.320 0.000 0.000 0.301 62 A C -1.416 176.207 177.584 0.066 0.000 1.059 62 A CA -0.977 51.077 52.037 0.028 0.000 0.710 62 A CB 1.590 20.388 19.000 -0.337 0.000 1.288 62 A HN 0.768 nan 8.150 nan 0.000 0.408 63 N N 1.258 120.081 118.700 0.206 0.000 2.229 63 N HA 0.647 5.387 4.740 0.000 0.000 0.298 63 N C -3.204 172.598 175.510 0.486 0.000 1.114 63 N CA -1.306 51.935 53.050 0.318 0.000 0.776 63 N CB 2.551 41.187 38.487 0.249 0.000 1.501 63 N HN 0.396 nan 8.380 nan 0.000 0.474 64 P HA 0.095 nan 4.420 nan 0.000 0.285 64 P C 0.028 177.402 177.300 0.124 0.000 1.259 64 P CA -0.145 63.123 63.100 0.281 0.000 0.794 64 P CB 0.560 32.336 31.700 0.127 0.000 0.940 65 T N 1.475 116.118 114.554 0.148 0.000 2.946 65 T HA -0.080 4.270 4.350 0.000 0.000 0.312 65 T C 1.448 176.152 174.700 0.008 0.000 1.066 65 T CA 0.449 62.604 62.100 0.092 0.000 1.138 65 T CB -0.090 68.891 68.868 0.188 0.000 1.014 65 T HN 0.361 nan 8.240 nan 0.000 0.544 66 E N 1.963 122.125 120.200 -0.062 0.000 2.267 66 E HA -0.111 4.239 4.350 0.000 0.000 0.197 66 E C 1.924 178.531 176.600 0.013 0.000 0.998 66 E CA 1.042 57.420 56.400 -0.038 0.000 0.830 66 E CB 0.033 29.695 29.700 -0.063 0.000 0.751 66 E HN 0.721 nan 8.360 nan 0.000 0.491 67 E N -0.534 119.689 120.200 0.037 0.000 2.268 67 E HA -0.107 4.243 4.350 0.000 0.000 0.195 67 E C 1.536 178.180 176.600 0.073 0.000 0.995 67 E CA 0.565 56.995 56.400 0.050 0.000 0.836 67 E CB 0.157 29.893 29.700 0.061 0.000 0.763 67 E HN 0.149 nan 8.360 nan 0.000 0.491 68 S N 0.757 116.515 115.700 0.097 0.000 2.345 68 S HA -0.068 4.402 4.470 0.000 0.000 0.219 68 S C 1.832 176.543 174.600 0.184 0.000 1.031 68 S CA 0.452 58.760 58.200 0.181 0.000 0.984 68 S CB -0.048 63.220 63.200 0.114 0.000 0.874 68 S HN 0.294 nan 8.310 nan 0.000 0.451 69 I N 1.951 122.585 120.570 0.107 0.000 2.761 69 I HA -0.129 4.041 4.170 0.000 0.000 0.266 69 I C 2.368 178.514 176.117 0.048 0.000 1.239 69 I CA 0.925 62.276 61.300 0.084 0.000 1.451 69 I CB -1.502 36.529 38.000 0.052 0.000 1.096 69 I HN 0.283 nan 8.210 nan 0.000 0.465 70 S N 0.487 116.203 115.700 0.026 0.000 2.357 70 S HA -0.115 4.355 4.470 0.000 0.000 0.221 70 S C 2.029 176.579 174.600 -0.083 0.000 1.031 70 S CA 1.093 59.282 58.200 -0.019 0.000 0.982 70 S CB 0.187 63.377 63.200 -0.018 0.000 0.853 70 S HN 0.399 nan 8.310 nan 0.000 0.458 71 K N -0.819 119.482 120.400 -0.165 0.000 2.242 71 K HA 0.156 4.476 4.320 0.000 0.000 0.200 71 K C -0.728 175.511 176.600 -0.602 0.000 1.050 71 K CA 0.435 56.454 56.287 -0.446 0.000 0.981 71 K CB 0.256 32.354 32.500 -0.670 0.000 0.795 71 K HN 0.372 nan 8.250 nan 0.000 0.477 72 F N 0.679 120.623 119.950 -0.010 0.000 2.532 72 F HA 0.311 4.838 4.527 -0.000 0.000 0.365 72 F C -2.329 173.469 175.800 -0.004 0.000 1.112 72 F CA -2.655 55.340 58.000 -0.009 0.000 1.082 72 F CB 1.460 40.447 39.000 -0.022 0.000 1.319 72 F HN -0.169 nan 8.300 nan 0.000 0.457 73 P HA 0.111 nan 4.420 nan 0.000 0.258 73 P C 0.081 177.442 177.300 0.100 0.000 1.403 73 P CA 0.597 63.756 63.100 0.097 0.000 0.826 73 P CB 0.369 32.102 31.700 0.054 0.000 1.414 74 D N -1.527 118.954 120.400 0.135 0.000 2.514 74 D HA 0.097 4.737 4.640 0.000 0.000 0.249 74 D C 0.884 177.239 176.300 0.091 0.000 1.036 74 D CA 0.243 54.307 54.000 0.106 0.000 0.911 74 D CB -0.190 40.678 40.800 0.113 0.000 1.145 74 D HN 0.139 nan 8.370 nan 0.000 0.495 75 M N 0.148 119.791 119.600 0.071 0.000 2.245 75 M HA 0.364 4.844 4.480 0.000 0.000 0.344 75 M C 0.697 177.059 176.300 0.102 0.000 1.170 75 M CA 0.787 56.101 55.300 0.023 0.000 1.135 75 M CB 0.979 33.465 32.600 -0.189 0.000 1.574 75 M HN 0.167 nan 8.290 nan 0.000 0.452 76 G N 1.604 110.526 108.800 0.202 0.000 3.990 76 G HA2 0.088 4.048 3.960 0.000 0.000 0.204 76 G HA3 0.088 4.048 3.960 0.000 0.000 0.204 76 G C -0.711 174.380 174.900 0.319 0.000 1.420 76 G CA -0.207 45.033 45.100 0.233 0.000 0.942 76 G HN 0.613 nan 8.290 nan 0.000 0.606 77 S N 0.806 116.707 115.700 0.334 0.000 2.524 77 S HA 0.611 5.081 4.470 0.000 0.000 0.227 77 S C -0.944 173.902 174.600 0.410 0.000 1.304 77 S CA -0.354 58.097 58.200 0.418 0.000 1.185 77 S CB 1.626 65.069 63.200 0.405 0.000 1.104 77 S HN 0.497 nan 8.310 nan 0.000 0.475 78 L N 3.446 124.731 121.223 0.104 0.000 2.331 78 L HA 0.810 5.150 4.340 0.000 0.000 0.275 78 L C -1.360 175.356 176.870 -0.256 0.000 1.022 78 L CA -0.364 54.388 54.840 -0.147 0.000 0.812 78 L CB 1.330 43.111 42.059 -0.463 0.000 1.257 78 L HN 0.773 nan 8.230 nan 0.000 0.435 79 W N 6.142 127.094 121.300 -0.580 0.000 2.957 79 W HA 0.601 5.261 4.660 -0.000 0.000 0.336 79 W C -2.316 173.977 176.519 -0.376 0.000 1.087 79 W CA -0.662 56.308 57.345 -0.625 0.000 1.235 79 W CB 1.659 30.427 29.460 -1.153 0.000 1.399 79 W HN 0.271 nan 8.180 nan 0.000 0.480 80 V N 5.248 124.535 119.914 -1.045 0.000 2.483 80 V HA 0.460 4.580 4.120 0.000 0.000 0.295 80 V C -0.298 175.180 176.094 -1.025 0.000 1.035 80 V CA -0.574 61.191 62.300 -0.892 0.000 0.896 80 V CB 1.788 33.002 31.823 -1.015 0.000 0.986 80 V HN 0.518 nan 8.190 nan 0.000 0.447 81 E N 2.038 121.926 120.200 -0.520 0.000 2.317 81 E HA 0.584 4.934 4.350 0.000 0.000 0.270 81 E C -1.821 174.623 176.600 -0.260 0.000 0.885 81 E CA -0.555 55.698 56.400 -0.246 0.000 0.760 81 E CB 2.628 32.332 29.700 0.008 0.000 1.227 81 E HN 0.481 nan 8.360 nan 0.000 0.434 82 F N 0.684 120.548 119.950 -0.144 0.000 2.523 82 F HA 0.512 5.039 4.527 0.000 0.000 0.329 82 F C 0.043 175.806 175.800 -0.063 0.000 1.061 82 F CA -0.625 57.291 58.000 -0.140 0.000 0.967 82 F CB 1.522 40.480 39.000 -0.070 0.000 1.218 82 F HN 0.311 nan 8.300 nan 0.000 0.480 83 C N 2.104 121.440 119.300 0.060 0.000 2.783 83 C HA 0.322 4.782 4.460 0.000 0.000 0.312 83 C C 0.928 175.968 174.990 0.083 0.000 1.182 83 C CA -0.659 58.419 59.018 0.100 0.000 1.432 83 C CB 1.031 28.869 27.740 0.163 0.000 1.933 83 C HN 0.904 nan 8.230 nan 0.000 0.473 84 D N 1.126 121.583 120.400 0.096 0.000 2.149 84 D HA -0.053 4.587 4.640 0.000 0.000 0.201 84 D C 0.229 176.570 176.300 0.068 0.000 0.972 84 D CA 1.098 55.143 54.000 0.075 0.000 0.835 84 D CB 0.171 41.012 40.800 0.068 0.000 0.966 84 D HN 0.692 nan 8.370 nan 0.000 0.476 85 E N 1.784 122.032 120.200 0.079 0.000 2.406 85 E HA 0.008 4.358 4.350 0.000 0.000 0.258 85 E C -1.580 175.060 176.600 0.066 0.000 1.043 85 E CA -1.034 55.409 56.400 0.072 0.000 0.929 85 E CB 1.092 30.843 29.700 0.084 0.000 0.969 85 E HN 0.087 nan 8.360 nan 0.000 0.462 86 P HA -0.158 nan 4.420 nan 0.000 0.210 86 P C 0.394 177.710 177.300 0.028 0.000 1.189 86 P CA 0.843 63.971 63.100 0.047 0.000 0.920 86 P CB 0.161 31.883 31.700 0.037 0.000 0.782 87 S N 0.002 115.712 115.700 0.018 0.000 2.531 87 S HA 0.285 4.755 4.470 0.000 0.000 0.279 87 S C -0.271 174.335 174.600 0.009 0.000 1.305 87 S CA -0.652 57.548 58.200 -0.001 0.000 1.058 87 S CB -0.539 62.662 63.200 0.002 0.000 0.899 87 S HN -0.046 nan 8.310 nan 0.000 0.493 88 V N 3.884 123.789 119.914 -0.015 0.000 2.357 88 V HA 0.781 4.901 4.120 0.000 0.000 0.281 88 V C 0.743 176.831 176.094 -0.010 0.000 1.015 88 V CA -0.535 61.775 62.300 0.016 0.000 0.827 88 V CB 0.537 32.407 31.823 0.078 0.000 1.018 88 V HN 0.870 nan 8.190 nan 0.000 0.432 89 G N 1.605 110.404 108.800 -0.001 0.000 2.641 89 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 89 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 89 G C 0.640 175.533 174.900 -0.012 0.000 1.402 89 G CA 0.060 45.154 45.100 -0.010 0.000 1.046 89 G HN 0.663 nan 8.290 nan 0.000 0.565 90 V N -0.182 119.725 119.914 -0.011 0.000 2.970 90 V HA 0.031 4.151 4.120 0.000 0.000 0.260 90 V C 2.573 178.662 176.094 -0.008 0.000 1.100 90 V CA 1.794 64.087 62.300 -0.013 0.000 1.122 90 V CB -0.478 31.338 31.823 -0.011 0.000 0.721 90 V HN 0.641 nan 8.190 nan 0.000 0.483 91 K N -0.399 120.001 120.400 -0.001 0.000 2.031 91 K HA -0.098 4.222 4.320 0.000 0.000 0.205 91 K C 1.924 178.528 176.600 0.008 0.000 1.049 91 K CA 1.874 58.164 56.287 0.005 0.000 0.939 91 K CB -0.228 32.279 32.500 0.012 0.000 0.717 91 K HN 0.546 nan 8.250 nan 0.000 0.438 92 T N 0.943 115.502 114.554 0.007 0.000 3.055 92 T HA -0.080 4.270 4.350 0.000 0.000 0.265 92 T C 1.527 176.202 174.700 -0.041 0.000 1.111 92 T CA 0.540 62.645 62.100 0.007 0.000 1.118 92 T CB 0.001 68.891 68.868 0.037 0.000 0.909 92 T HN 0.082 nan 8.240 nan 0.000 0.501 93 M N 1.724 121.294 119.600 -0.050 0.000 2.099 93 M HA 0.056 4.536 4.480 0.000 0.000 0.262 93 M C 1.379 177.659 176.300 -0.033 0.000 1.067 93 M CA 1.538 56.795 55.300 -0.072 0.000 1.124 93 M CB -0.336 32.232 32.600 -0.053 0.000 1.353 93 M HN -0.210 nan 8.290 nan 0.000 0.410 94 K N 0.018 120.409 120.400 -0.015 0.000 2.630 94 K HA 0.104 4.424 4.320 0.000 0.000 0.204 94 K C 0.942 177.551 176.600 0.014 0.000 1.024 94 K CA 0.605 56.889 56.287 -0.005 0.000 1.157 94 K CB -0.497 31.999 32.500 -0.006 0.000 0.899 94 K HN 0.453 nan 8.250 nan 0.000 0.501 95 T N -0.760 113.815 114.554 0.036 0.000 3.042 95 T HA 0.036 4.386 4.350 0.000 0.000 0.245 95 T C 1.207 175.994 174.700 0.146 0.000 1.029 95 T CA 0.032 62.181 62.100 0.081 0.000 1.120 95 T CB -0.106 68.818 68.868 0.093 0.000 0.917 95 T HN 0.160 nan 8.240 nan 0.000 0.467 96 F N 1.719 121.623 119.950 -0.077 0.000 2.505 96 F HA 0.282 4.809 4.527 -0.000 0.000 0.289 96 F C 1.961 177.729 175.800 -0.054 0.000 1.101 96 F CA -0.068 57.880 58.000 -0.088 0.000 1.446 96 F CB -0.289 38.543 39.000 -0.281 0.000 1.123 96 F HN -0.151 nan 8.300 nan 0.000 0.564 97 V N 0.962 120.814 119.914 -0.103 0.000 2.295 97 V HA -0.307 3.813 4.120 0.000 0.000 0.246 97 V C 2.505 178.522 176.094 -0.129 0.000 1.049 97 V CA 1.639 63.849 62.300 -0.149 0.000 1.024 97 V CB -0.649 31.133 31.823 -0.068 0.000 0.648 97 V HN 0.242 nan 8.190 nan 0.000 0.447 98 I N 0.033 120.562 120.570 -0.068 0.000 2.163 98 I HA -0.307 3.863 4.170 0.000 0.000 0.243 98 I C 2.393 178.470 176.117 -0.067 0.000 1.085 98 I CA 2.399 63.666 61.300 -0.055 0.000 1.347 98 I CB -1.470 36.512 38.000 -0.030 0.000 1.044 98 I HN 0.498 nan 8.210 nan 0.000 0.408 99 H N 0.822 119.787 119.070 -0.176 0.000 2.289 99 H HA -0.213 4.343 4.556 0.000 0.000 0.294 99 H C 2.348 177.524 175.328 -0.255 0.000 1.095 99 H CA 2.328 58.239 56.048 -0.228 0.000 1.256 99 H CB 0.048 29.648 29.762 -0.269 0.000 1.359 99 H HN 0.218 nan 8.280 nan 0.000 0.487 100 I N 0.125 120.641 120.570 -0.090 0.000 2.233 100 I HA -0.253 3.917 4.170 0.000 0.000 0.243 100 I C 2.777 178.886 176.117 -0.014 0.000 1.093 100 I CA 1.342 62.640 61.300 -0.004 0.000 1.380 100 I CB -0.424 37.474 38.000 -0.170 0.000 1.067 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 Q N 0.878 120.637 119.800 -0.069 0.000 2.065 101 Q HA -0.333 4.007 4.340 0.000 0.000 0.213 101 Q C 2.029 177.981 176.000 -0.080 0.000 1.012 101 Q CA 2.487 58.252 55.803 -0.065 0.000 0.876 101 Q CB -0.037 28.662 28.738 -0.065 0.000 0.954 101 Q HN 0.522 nan 8.270 nan 0.000 0.413 102 E N -0.560 119.577 120.200 -0.104 0.000 2.170 102 E HA -0.074 4.276 4.350 0.000 0.000 0.191 102 E C 1.757 178.255 176.600 -0.170 0.000 0.981 102 E CA 0.605 56.930 56.400 -0.125 0.000 0.830 102 E CB 0.181 29.804 29.700 -0.128 0.000 0.775 102 E HN 0.207 nan 8.360 nan 0.000 0.470 103 K N 0.670 120.942 120.400 -0.214 0.000 2.439 103 K HA -0.023 4.297 4.320 0.000 0.000 0.197 103 K C 0.135 176.441 176.600 -0.489 0.000 1.041 103 K CA 0.202 56.270 56.287 -0.366 0.000 0.970 103 K CB -0.109 32.145 32.500 -0.409 0.000 0.773 103 K HN 0.132 nan 8.250 nan 0.000 0.479 104 N N 0.154 118.677 118.700 -0.294 0.000 2.756 104 N HA -0.192 4.548 4.740 0.000 0.000 0.248 104 N C -0.611 174.755 175.510 -0.241 0.000 1.062 104 N CA -0.230 52.692 53.050 -0.214 0.000 0.696 104 N CB -0.905 37.478 38.487 -0.174 0.000 0.946 104 N HN 0.023 nan 8.380 nan 0.000 0.548 105 F N 0.187 120.116 119.950 -0.034 0.000 2.139 105 F HA 0.200 4.727 4.527 0.000 0.000 0.273 105 F C 2.072 177.878 175.800 0.011 0.000 1.058 105 F CA 0.337 58.337 58.000 0.000 0.000 1.149 105 F CB 0.207 39.204 39.000 -0.005 0.000 1.739 105 F HN 0.100 nan 8.300 nan 0.000 0.536 106 Q N -1.631 118.344 119.800 0.292 0.000 2.286 106 Q HA 0.165 4.505 4.340 0.000 0.000 0.243 106 Q C -0.978 175.098 176.000 0.127 0.000 0.752 106 Q CA 0.261 56.162 55.803 0.163 0.000 0.950 106 Q CB 1.577 30.402 28.738 0.146 0.000 1.253 106 Q HN 0.564 nan 8.270 nan 0.000 0.492 107 T N 0.156 114.790 114.554 0.133 0.000 2.841 107 T HA 0.608 4.958 4.350 0.000 0.000 0.285 107 T C -0.485 174.240 174.700 0.041 0.000 0.991 107 T CA -0.574 61.577 62.100 0.086 0.000 0.966 107 T CB 1.669 70.604 68.868 0.113 0.000 0.962 107 T HN 0.191 nan 8.240 nan 0.000 0.438 108 G N 3.008 111.842 108.800 0.056 0.000 2.605 108 G HA2 0.575 4.535 3.960 0.000 0.000 0.304 108 G HA3 0.575 4.535 3.960 0.000 0.000 0.304 108 G C -0.535 174.488 174.900 0.206 0.000 1.333 108 G CA -0.588 44.590 45.100 0.130 0.000 0.973 108 G HN 0.625 nan 8.290 nan 0.000 0.507 109 I N 2.900 123.553 120.570 0.138 0.000 2.304 109 I HA 0.316 4.486 4.170 0.000 0.000 0.291 109 I C -0.587 175.534 176.117 0.008 0.000 1.018 109 I CA -1.205 60.119 61.300 0.040 0.000 1.260 109 I CB 0.766 38.731 38.000 -0.057 0.000 1.390 109 I HN 0.415 nan 8.210 nan 0.000 0.475 110 F N 6.970 126.787 119.950 -0.222 0.000 2.411 110 F HA 0.504 5.031 4.527 -0.000 0.000 0.352 110 F C -0.391 175.199 175.800 -0.350 0.000 1.123 110 F CA -0.688 57.074 58.000 -0.397 0.000 1.044 110 F CB 1.257 40.049 39.000 -0.347 0.000 1.135 110 F HN 0.105 nan 8.300 nan 0.000 0.461 111 V N 8.205 127.568 119.914 -0.918 0.000 2.293 111 V HA 0.170 4.290 4.120 0.000 0.000 0.275 111 V C -0.332 175.196 176.094 -0.943 0.000 1.021 111 V CA -0.653 61.076 62.300 -0.952 0.000 0.815 111 V CB -0.164 30.914 31.823 -1.241 0.000 1.025 111 V HN 0.766 nan 8.190 nan 0.000 0.448 112 Y N 3.351 123.181 120.300 -0.784 0.000 2.616 112 Y HA 0.553 5.103 4.550 -0.000 0.000 0.389 112 Y C 1.288 177.039 175.900 -0.248 0.000 1.342 112 Y CA -0.398 57.371 58.100 -0.553 0.000 1.625 112 Y CB 0.419 38.602 38.460 -0.462 0.000 1.685 112 Y HN 0.483 nan 8.280 nan 0.000 0.650 113 Q N -2.247 117.639 119.800 0.143 0.000 2.046 113 Q HA 0.332 4.672 4.340 0.000 0.000 0.226 113 Q C -0.470 175.625 176.000 0.157 0.000 0.755 113 Q CA -0.065 55.779 55.803 0.069 0.000 0.924 113 Q CB 0.475 29.242 28.738 0.050 0.000 1.188 113 Q HN 0.587 nan 8.270 nan 0.000 0.450 114 N N 0.590 119.468 118.700 0.296 0.000 3.481 114 N HA 0.163 4.903 4.740 0.000 0.000 0.239 114 N C -0.940 174.673 175.510 0.171 0.000 1.127 114 N CA 1.057 54.218 53.050 0.184 0.000 1.180 114 N CB 0.624 39.159 38.487 0.080 0.000 1.225 114 N HN 0.334 nan 8.380 nan 0.000 0.857 115 N N 0.016 118.683 118.700 -0.055 0.000 2.710 115 N HA 0.316 5.056 4.740 0.000 0.000 0.257 115 N C -1.395 173.866 175.510 -0.414 0.000 1.327 115 N CA -0.541 52.342 53.050 -0.278 0.000 0.861 115 N CB 1.384 39.811 38.487 -0.099 0.000 1.532 115 N HN -0.032 nan 8.380 nan 0.000 0.499 116 I N 0.627 120.901 120.570 -0.493 0.000 2.499 116 I HA 0.335 4.505 4.170 0.000 0.000 0.296 116 I C 0.803 176.827 176.117 -0.155 0.000 0.992 116 I CA -0.456 60.658 61.300 -0.310 0.000 1.297 116 I CB 1.237 39.063 38.000 -0.290 0.000 1.410 116 I HN 0.756 nan 8.210 nan 0.000 0.507 117 T N 1.758 116.255 114.554 -0.096 0.000 2.856 117 T HA 0.277 4.627 4.350 0.000 0.000 0.292 117 T C -1.945 172.727 174.700 -0.048 0.000 0.980 117 T CA -1.679 60.386 62.100 -0.059 0.000 1.091 117 T CB 1.212 70.057 68.868 -0.039 0.000 0.936 117 T HN 0.333 nan 8.240 nan 0.000 0.503 118 P HA -0.056 nan 4.420 nan 0.000 0.224 118 P C 1.412 178.699 177.300 -0.023 0.000 1.142 118 P CA 0.608 63.691 63.100 -0.027 0.000 0.778 118 P CB 0.078 31.766 31.700 -0.021 0.000 0.764 119 S N -1.528 114.159 115.700 -0.023 0.000 2.527 119 S HA 0.118 4.588 4.470 0.000 0.000 0.222 119 S C 1.699 176.287 174.600 -0.021 0.000 0.985 119 S CA 0.720 58.909 58.200 -0.019 0.000 0.921 119 S CB -0.449 62.742 63.200 -0.016 0.000 0.772 119 S HN 0.096 nan 8.310 nan 0.000 0.529 120 A N 0.518 123.321 122.820 -0.027 0.000 2.115 120 A HA 0.424 4.744 4.320 0.000 0.000 0.211 120 A C 1.877 179.444 177.584 -0.028 0.000 1.169 120 A CA 0.077 52.097 52.037 -0.030 0.000 0.787 120 A CB -0.228 18.751 19.000 -0.035 0.000 0.858 120 A HN 0.554 nan 8.150 nan 0.000 0.474 121 M N -0.962 118.621 119.600 -0.027 0.000 2.595 121 M HA 0.045 4.525 4.480 0.000 0.000 0.248 121 M C 1.818 178.108 176.300 -0.017 0.000 1.119 121 M CA 0.786 56.073 55.300 -0.022 0.000 1.079 121 M CB 0.071 32.656 32.600 -0.025 0.000 1.472 121 M HN 0.264 nan 8.290 nan 0.000 0.501 122 K N 0.934 121.325 120.400 -0.016 0.000 2.167 122 K HA 0.027 4.347 4.320 0.000 0.000 0.203 122 K C 0.957 177.549 176.600 -0.012 0.000 1.052 122 K CA 0.826 57.105 56.287 -0.012 0.000 0.956 122 K CB 0.257 32.750 32.500 -0.012 0.000 0.735 122 K HN 0.154 nan 8.250 nan 0.000 0.451 123 L N 1.447 122.661 121.223 -0.015 0.000 3.001 123 L HA 0.125 4.465 4.340 0.000 0.000 0.234 123 L C 0.636 177.497 176.870 -0.016 0.000 1.321 123 L CA 0.271 55.102 54.840 -0.015 0.000 1.138 123 L CB 0.070 42.118 42.059 -0.018 0.000 1.503 123 L HN 0.043 nan 8.230 nan 0.000 0.487 124 V N 1.334 121.240 119.914 -0.013 0.000 2.391 124 V HA 0.044 4.164 4.120 0.000 0.000 0.237 124 V C -0.650 175.440 176.094 -0.008 0.000 1.046 124 V CA 0.909 63.203 62.300 -0.010 0.000 1.053 124 V CB -0.807 31.009 31.823 -0.010 0.000 0.704 124 V HN 0.390 nan 8.190 nan 0.000 0.475 125 P HA 0.093 nan 4.420 nan 0.000 0.261 125 P C 1.056 178.354 177.300 -0.003 0.000 1.352 125 P CA 0.616 63.714 63.100 -0.002 0.000 0.891 125 P CB -0.060 31.640 31.700 0.000 0.000 1.383 126 S N -0.533 115.163 115.700 -0.006 0.000 2.603 126 S HA 0.089 4.559 4.470 0.000 0.000 0.220 126 S C 0.668 175.263 174.600 -0.008 0.000 0.967 126 S CA -0.028 58.168 58.200 -0.007 0.000 0.920 126 S CB -0.838 62.357 63.200 -0.009 0.000 0.773 126 S HN 0.025 nan 8.310 nan 0.000 0.529 127 I N 2.358 122.922 120.570 -0.010 0.000 2.750 127 I HA 0.462 4.632 4.170 0.000 0.000 0.279 127 I C -2.646 173.467 176.117 -0.007 0.000 1.206 127 I CA -1.980 59.313 61.300 -0.012 0.000 1.101 127 I CB 0.852 38.840 38.000 -0.021 0.000 1.431 127 I HN -0.011 nan 8.210 nan 0.000 0.551 128 P HA 0.335 nan 4.420 nan 0.000 0.277 128 P C -1.711 175.590 177.300 0.003 0.000 1.276 128 P CA -1.007 62.096 63.100 0.004 0.000 0.788 128 P CB -0.048 31.656 31.700 0.006 0.000 1.114 129 P HA 0.155 nan 4.420 nan 0.000 0.240 129 P C 0.285 177.600 177.300 0.024 0.000 1.190 129 P CA 0.395 63.505 63.100 0.016 0.000 0.781 129 P CB -0.094 31.616 31.700 0.017 0.000 0.931 130 A N -0.069 122.765 122.820 0.025 0.000 2.262 130 A HA 0.532 4.852 4.320 0.000 0.000 0.273 130 A C 0.175 177.776 177.584 0.029 0.000 1.202 130 A CA 0.441 52.500 52.037 0.036 0.000 0.811 130 A CB -0.307 18.717 19.000 0.040 0.000 1.159 130 A HN 0.134 nan 8.150 nan 0.000 0.505 131 T N -0.370 114.205 114.554 0.035 0.000 2.923 131 T HA 0.565 4.915 4.350 0.000 0.000 0.311 131 T C -0.846 173.871 174.700 0.028 0.000 1.183 131 T CA -0.106 62.010 62.100 0.028 0.000 1.020 131 T CB 1.027 69.915 68.868 0.033 0.000 1.165 131 T HN 0.468 nan 8.240 nan 0.000 0.482 132 I N 1.964 122.546 120.570 0.020 0.000 2.509 132 I HA 0.484 4.654 4.170 0.000 0.000 0.293 132 I C -0.075 176.042 176.117 -0.000 0.000 1.020 132 I CA -0.783 60.538 61.300 0.035 0.000 1.088 132 I CB 2.158 40.190 38.000 0.052 0.000 1.267 132 I HN 0.572 nan 8.210 nan 0.000 0.430 133 E N 2.598 122.781 120.200 -0.029 0.000 2.339 133 E HA 0.634 4.984 4.350 0.000 0.000 0.262 133 E C -0.902 175.511 176.600 -0.311 0.000 0.934 133 E CA -0.859 55.422 56.400 -0.199 0.000 0.802 133 E CB 2.711 32.273 29.700 -0.230 0.000 1.275 133 E HN 0.513 nan 8.360 nan 0.000 0.427 134 T N 0.569 114.734 114.554 -0.648 0.000 2.952 134 T HA 0.628 4.978 4.350 0.000 0.000 0.305 134 T C -1.899 172.320 174.700 -0.802 0.000 1.064 134 T CA -0.564 61.267 62.100 -0.447 0.000 1.008 134 T CB 0.383 69.231 68.868 -0.034 0.000 1.078 134 T HN 0.301 nan 8.240 nan 0.000 0.459 135 F N 2.924 122.807 119.950 -0.111 0.000 2.578 135 F HA 0.536 5.063 4.527 -0.000 0.000 0.311 135 F C 0.102 175.455 175.800 -0.746 0.000 1.094 135 F CA -1.255 56.580 58.000 -0.274 0.000 0.923 135 F CB 1.898 40.747 39.000 -0.252 0.000 1.230 135 F HN 0.496 nan 8.300 nan 0.000 0.450 136 N N 1.847 120.294 118.700 -0.421 0.000 2.472 136 N HA 0.098 4.838 4.740 0.000 0.000 0.277 136 N C 0.943 176.217 175.510 -0.393 0.000 1.081 136 N CA 0.235 52.859 53.050 -0.711 0.000 0.973 136 N CB 1.029 39.404 38.487 -0.186 0.000 1.105 136 N HN 0.779 nan 8.380 nan 0.000 0.470 137 E N 2.565 122.521 120.200 -0.407 0.000 2.108 137 E HA -0.279 4.071 4.350 0.000 0.000 0.203 137 E C 1.192 177.718 176.600 -0.124 0.000 1.022 137 E CA 1.869 58.151 56.400 -0.197 0.000 0.823 137 E CB -0.033 29.596 29.700 -0.118 0.000 0.744 137 E HN 0.757 nan 8.360 nan 0.000 0.456 138 A N 0.621 123.382 122.820 -0.099 0.000 2.070 138 A HA -0.094 4.226 4.320 0.000 0.000 0.220 138 A C 2.186 179.728 177.584 -0.071 0.000 1.159 138 A CA 1.640 53.640 52.037 -0.061 0.000 0.656 138 A CB -0.311 18.671 19.000 -0.029 0.000 0.800 138 A HN 0.332 nan 8.150 nan 0.000 0.453 139 A N -0.953 121.815 122.820 -0.087 0.000 1.975 139 A HA 0.301 4.621 4.320 0.000 0.000 0.215 139 A C 1.691 179.200 177.584 -0.126 0.000 1.170 139 A CA 0.767 52.750 52.037 -0.090 0.000 0.656 139 A CB -0.214 18.748 19.000 -0.064 0.000 0.821 139 A HN 0.407 nan 8.150 nan 0.000 0.449 140 L N 0.368 121.506 121.223 -0.141 0.000 2.685 140 L HA 0.076 4.416 4.340 0.000 0.000 0.233 140 L C 1.299 178.084 176.870 -0.142 0.000 1.173 140 L CA -0.228 54.514 54.840 -0.163 0.000 0.961 140 L CB 0.612 42.561 42.059 -0.184 0.000 1.217 140 L HN 0.186 nan 8.230 nan 0.000 0.478 141 V N -1.367 118.473 119.914 -0.124 0.000 2.719 141 V HA -0.034 4.086 4.120 0.000 0.000 0.252 141 V C 0.823 176.822 176.094 -0.158 0.000 1.065 141 V CA 0.659 62.885 62.300 -0.124 0.000 1.086 141 V CB 0.022 31.789 31.823 -0.093 0.000 0.700 141 V HN 0.099 nan 8.190 nan 0.000 0.467 142 V N 0.999 120.819 119.914 -0.157 0.000 2.531 142 V HA 0.332 4.452 4.120 0.000 0.000 0.301 142 V C -0.148 175.822 176.094 -0.207 0.000 1.034 142 V CA -0.862 61.335 62.300 -0.172 0.000 0.865 142 V CB 1.736 33.479 31.823 -0.134 0.000 0.995 142 V HN 0.342 nan 8.190 nan 0.000 0.424 143 N N 3.588 122.128 118.700 -0.266 0.000 2.434 143 N HA 0.061 4.801 4.740 0.000 0.000 0.268 143 N C 1.319 176.650 175.510 -0.299 0.000 1.256 143 N CA 0.136 52.975 53.050 -0.352 0.000 0.914 143 N CB 1.058 39.179 38.487 -0.610 0.000 1.088 143 N HN 0.800 nan 8.380 nan 0.000 0.478 144 I N 1.985 122.355 120.570 -0.332 0.000 2.142 144 I HA -0.226 3.944 4.170 0.000 0.000 0.240 144 I C 2.160 178.163 176.117 -0.190 0.000 1.078 144 I CA 1.597 62.741 61.300 -0.261 0.000 1.343 144 I CB -1.089 36.750 38.000 -0.268 0.000 1.046 144 I HN 0.482 nan 8.210 nan 0.000 0.405 145 T N -1.260 113.102 114.554 -0.321 0.000 2.822 145 T HA -0.254 4.096 4.350 0.000 0.000 0.270 145 T C 1.108 175.864 174.700 0.093 0.000 1.064 145 T CA 1.326 63.342 62.100 -0.140 0.000 1.131 145 T CB -1.385 67.339 68.868 -0.239 0.000 0.858 145 T HN 0.600 nan 8.240 nan 0.000 0.483 146 H N 1.386 120.391 119.070 -0.109 0.000 3.195 146 H HA 0.343 4.899 4.556 -0.000 0.000 0.241 146 H C -0.307 175.036 175.328 0.025 0.000 1.823 146 H CA -0.295 55.723 56.048 -0.049 0.000 1.466 146 H CB -0.396 29.327 29.762 -0.065 0.000 1.819 146 H HN 0.574 nan 8.280 nan 0.000 0.575 147 H N -0.407 118.668 119.070 0.009 0.000 3.140 147 H HA 0.032 4.588 4.556 -0.000 0.000 0.336 147 H C 0.407 175.720 175.328 -0.024 0.000 1.142 147 H CA -0.516 55.522 56.048 -0.018 0.000 1.308 147 H CB 1.015 30.758 29.762 -0.032 0.000 1.970 147 H HN 0.287 nan 8.280 nan 0.000 0.521 148 E N 3.027 122.829 120.200 -0.663 0.000 2.045 148 E HA -0.224 4.126 4.350 0.000 0.000 0.212 148 E C 1.375 177.870 176.600 -0.174 0.000 1.039 148 E CA 2.229 58.399 56.400 -0.384 0.000 0.860 148 E CB -0.025 29.424 29.700 -0.420 0.000 0.776 148 E HN 0.577 nan 8.360 nan 0.000 0.467 149 L N 1.014 122.177 121.223 -0.100 0.000 2.642 149 L HA -0.046 4.294 4.340 0.000 0.000 0.236 149 L C 0.272 177.195 176.870 0.089 0.000 1.169 149 L CA -0.027 54.847 54.840 0.057 0.000 0.851 149 L CB -0.378 41.763 42.059 0.138 0.000 0.968 149 L HN -0.041 nan 8.230 nan 0.000 0.453 150 V N -0.065 119.913 119.914 0.106 0.000 2.350 150 V HA 0.383 4.503 4.120 0.000 0.000 0.276 150 V C -2.117 174.007 176.094 0.050 0.000 1.028 150 V CA -1.621 60.739 62.300 0.100 0.000 0.860 150 V CB 0.749 32.637 31.823 0.108 0.000 0.990 150 V HN -0.024 nan 8.190 nan 0.000 0.453 151 P HA 0.423 nan 4.420 nan 0.000 0.283 151 P C -0.970 176.301 177.300 -0.049 0.000 1.271 151 P CA -1.107 61.967 63.100 -0.042 0.000 0.841 151 P CB 0.954 32.598 31.700 -0.094 0.000 1.122 152 K N 0.997 121.372 120.400 -0.043 0.000 2.339 152 K HA 0.241 4.561 4.320 0.000 0.000 0.286 152 K C -0.700 175.868 176.600 -0.053 0.000 1.050 152 K CA -0.185 56.115 56.287 0.023 0.000 0.956 152 K CB -0.190 32.327 32.500 0.027 0.000 0.990 152 K HN 0.420 nan 8.250 nan 0.000 0.475 153 H N 1.971 121.042 119.070 0.002 0.000 2.481 153 H HA 0.421 4.977 4.556 0.000 0.000 0.339 153 H C -0.216 175.118 175.328 0.010 0.000 1.131 153 H CA -0.638 55.406 56.048 -0.006 0.000 1.301 153 H CB 1.059 30.829 29.762 0.015 0.000 1.476 153 H HN 0.423 nan 8.280 nan 0.000 0.529 154 I N 1.354 121.987 120.570 0.104 0.000 2.619 154 I HA 0.317 4.487 4.170 0.000 0.000 0.292 154 I C 0.258 176.433 176.117 0.097 0.000 1.100 154 I CA -0.698 60.653 61.300 0.085 0.000 1.043 154 I CB 2.057 40.079 38.000 0.037 0.000 1.239 154 I HN 0.500 nan 8.210 nan 0.000 0.420 155 R N 4.309 124.886 120.500 0.129 0.000 2.577 155 R HA 0.776 5.116 4.340 0.000 0.000 0.269 155 R C -1.218 175.198 176.300 0.193 0.000 1.084 155 R CA -0.334 55.861 56.100 0.160 0.000 1.163 155 R CB 1.010 31.404 30.300 0.158 0.000 1.100 155 R HN 0.539 nan 8.270 nan 0.000 0.547 156 L N 1.273 122.610 121.223 0.189 0.000 2.445 156 L HA 0.372 4.712 4.340 0.000 0.000 0.262 156 L C -0.235 176.707 176.870 0.121 0.000 0.974 156 L CA -1.067 53.854 54.840 0.135 0.000 0.822 156 L CB 2.269 44.402 42.059 0.123 0.000 1.339 156 L HN 0.752 nan 8.230 nan 0.000 0.409 157 S N -0.279 115.425 115.700 0.007 0.000 2.589 157 S HA 0.087 4.557 4.470 0.000 0.000 0.265 157 S C 1.178 175.789 174.600 0.019 0.000 1.342 157 S CA -0.149 58.028 58.200 -0.038 0.000 1.005 157 S CB 1.281 64.370 63.200 -0.185 0.000 0.909 157 S HN 0.803 nan 8.310 nan 0.000 0.555 158 S N 0.537 116.253 115.700 0.027 0.000 2.357 158 S HA -0.141 4.329 4.470 0.000 0.000 0.221 158 S C 0.967 175.575 174.600 0.013 0.000 1.031 158 S CA 1.172 59.392 58.200 0.033 0.000 0.982 158 S CB -0.869 62.356 63.200 0.042 0.000 0.853 158 S HN 0.698 nan 8.310 nan 0.000 0.458 159 D N 1.295 121.693 120.400 -0.005 0.000 2.218 159 D HA -0.024 4.616 4.640 0.000 0.000 0.204 159 D C 2.009 178.300 176.300 -0.015 0.000 0.976 159 D CA 0.957 54.950 54.000 -0.012 0.000 0.853 159 D CB -0.234 40.552 40.800 -0.024 0.000 0.939 159 D HN 0.433 nan 8.370 nan 0.000 0.481 160 E N 0.810 120.999 120.200 -0.019 0.000 2.076 160 E HA -0.126 4.224 4.350 0.000 0.000 0.190 160 E C 1.848 178.454 176.600 0.011 0.000 0.979 160 E CA 0.585 56.977 56.400 -0.013 0.000 0.807 160 E CB 0.072 29.757 29.700 -0.025 0.000 0.761 160 E HN 0.210 nan 8.360 nan 0.000 0.454 161 K N 0.909 121.325 120.400 0.027 0.000 2.032 161 K HA -0.173 4.147 4.320 0.000 0.000 0.209 161 K C 2.283 178.898 176.600 0.024 0.000 1.048 161 K CA 1.274 57.588 56.287 0.044 0.000 0.927 161 K CB -0.222 32.312 32.500 0.057 0.000 0.712 161 K HN -0.073 nan 8.250 nan 0.000 0.441 162 R N 0.557 121.066 120.500 0.014 0.000 2.226 162 R HA -0.210 4.130 4.340 0.000 0.000 0.246 162 R C 1.841 178.136 176.300 -0.008 0.000 1.161 162 R CA 1.853 57.956 56.100 0.005 0.000 0.997 162 R CB -0.049 30.252 30.300 0.002 0.000 0.870 162 R HN 0.300 nan 8.270 nan 0.000 0.465 163 E N 0.333 120.525 120.200 -0.014 0.000 2.028 163 E HA -0.153 4.197 4.350 0.000 0.000 0.190 163 E C 1.814 178.382 176.600 -0.053 0.000 0.984 163 E CA 0.857 57.236 56.400 -0.035 0.000 0.800 163 E CB -0.302 29.377 29.700 -0.035 0.000 0.758 163 E HN 0.199 nan 8.360 nan 0.000 0.448 164 L N 0.350 121.548 121.223 -0.042 0.000 1.971 164 L HA -0.202 4.138 4.340 0.000 0.000 0.215 164 L C 2.269 179.130 176.870 -0.015 0.000 1.072 164 L CA 1.619 56.423 54.840 -0.060 0.000 0.758 164 L CB -0.633 41.388 42.059 -0.063 0.000 0.889 164 L HN 0.300 nan 8.230 nan 0.000 0.433 165 L N -0.402 120.823 121.223 0.003 0.000 2.064 165 L HA -0.334 4.006 4.340 0.000 0.000 0.216 165 L C 2.598 179.475 176.870 0.011 0.000 1.077 165 L CA 2.235 57.085 54.840 0.016 0.000 0.766 165 L CB -0.968 41.100 42.059 0.016 0.000 0.890 165 L HN 0.474 nan 8.230 nan 0.000 0.435 166 K N -0.763 119.630 120.400 -0.011 0.000 2.137 166 K HA -0.068 4.252 4.320 0.000 0.000 0.202 166 K C 1.870 178.446 176.600 -0.039 0.000 1.052 166 K CA 0.436 56.712 56.287 -0.019 0.000 0.961 166 K CB 0.254 32.738 32.500 -0.026 0.000 0.741 166 K HN 0.096 nan 8.250 nan 0.000 0.452 167 R N -0.505 119.944 120.500 -0.085 0.000 2.310 167 R HA 0.023 4.363 4.340 0.000 0.000 0.202 167 R C 0.338 176.471 176.300 -0.278 0.000 0.933 167 R CA 0.525 56.519 56.100 -0.177 0.000 1.054 167 R CB 0.119 30.280 30.300 -0.233 0.000 0.985 167 R HN 0.339 nan 8.270 nan 0.000 0.489 168 Y N 1.031 121.286 120.300 -0.075 0.000 2.641 168 Y HA 0.122 4.672 4.550 -0.000 0.000 0.248 168 Y C 0.327 176.199 175.900 -0.047 0.000 1.170 168 Y CA -0.686 57.372 58.100 -0.070 0.000 1.201 168 Y CB 0.591 38.989 38.460 -0.105 0.000 1.232 168 Y HN -0.012 nan 8.280 nan 0.000 0.537 169 R N -0.159 120.389 120.500 0.081 0.000 3.405 169 R HA -0.237 4.103 4.340 0.000 0.000 0.258 169 R C -1.330 174.997 176.300 0.045 0.000 1.030 169 R CA 0.594 56.721 56.100 0.046 0.000 0.691 169 R CB -2.985 27.335 30.300 0.033 0.000 1.093 169 R HN 0.433 nan 8.270 nan 0.000 0.448 170 L N 0.391 121.643 121.223 0.049 0.000 2.431 170 L HA 0.478 4.818 4.340 0.000 0.000 0.260 170 L C 0.879 177.763 176.870 0.023 0.000 1.098 170 L CA -0.886 53.974 54.840 0.032 0.000 0.800 170 L CB 0.920 42.997 42.059 0.029 0.000 1.210 170 L HN 0.149 nan 8.230 nan 0.000 0.465 171 K N 0.105 120.516 120.400 0.018 0.000 2.238 171 K HA 0.294 4.614 4.320 0.000 0.000 0.239 171 K C 0.490 177.102 176.600 0.020 0.000 0.987 171 K CA -0.831 55.466 56.287 0.018 0.000 0.857 171 K CB 1.813 34.322 32.500 0.015 0.000 1.154 171 K HN 0.437 nan 8.250 nan 0.000 0.439 172 E N 0.884 121.097 120.200 0.022 0.000 2.072 172 E HA -0.361 3.989 4.350 0.000 0.000 0.218 172 E C 1.943 178.559 176.600 0.025 0.000 1.051 172 E CA 2.595 59.011 56.400 0.026 0.000 0.880 172 E CB -0.378 29.337 29.700 0.025 0.000 0.783 172 E HN 0.752 nan 8.360 nan 0.000 0.473 173 S N 1.137 116.849 115.700 0.021 0.000 2.390 173 S HA -0.367 4.103 4.470 0.000 0.000 0.234 173 S C 1.931 176.543 174.600 0.019 0.000 1.063 173 S CA 2.087 60.299 58.200 0.020 0.000 1.108 173 S CB -0.732 62.478 63.200 0.016 0.000 0.975 173 S HN 0.322 nan 8.310 nan 0.000 0.442 174 Q N 0.511 120.319 119.800 0.015 0.000 2.439 174 Q HA 0.167 4.507 4.340 0.000 0.000 0.211 174 Q C 0.305 176.308 176.000 0.005 0.000 0.978 174 Q CA 0.151 55.959 55.803 0.008 0.000 0.897 174 Q CB -0.267 28.473 28.738 0.004 0.000 0.956 174 Q HN 0.455 nan 8.270 nan 0.000 0.483 175 L N 1.522 122.754 121.223 0.016 0.000 2.464 175 L HA 0.160 4.500 4.340 0.000 0.000 0.264 175 L C -1.830 175.061 176.870 0.034 0.000 1.199 175 L CA -1.368 53.488 54.840 0.026 0.000 0.818 175 L CB -0.283 41.805 42.059 0.049 0.000 1.102 175 L HN -0.042 nan 8.230 nan 0.000 0.473 176 P HA 0.223 nan 4.420 nan 0.000 0.271 176 P C -0.889 176.446 177.300 0.058 0.000 1.244 176 P CA -0.172 62.958 63.100 0.051 0.000 0.793 176 P CB 0.595 32.335 31.700 0.065 0.000 0.984 177 R N 0.398 120.930 120.500 0.054 0.000 2.807 177 R HA 0.713 5.053 4.340 0.000 0.000 0.276 177 R C -0.809 175.526 176.300 0.058 0.000 0.979 177 R CA -0.962 55.171 56.100 0.054 0.000 0.928 177 R CB 1.995 32.321 30.300 0.043 0.000 1.191 177 R HN 0.420 nan 8.270 nan 0.000 0.471 178 I N 1.483 122.088 120.570 0.060 0.000 2.509 178 I HA 0.197 4.367 4.170 0.000 0.000 0.293 178 I C -0.376 175.768 176.117 0.045 0.000 1.020 178 I CA -0.794 60.541 61.300 0.057 0.000 1.088 178 I CB 1.797 39.839 38.000 0.069 0.000 1.267 178 I HN 0.402 nan 8.210 nan 0.000 0.430 179 Q N 5.691 125.514 119.800 0.038 0.000 2.392 179 Q HA 0.090 4.430 4.340 0.000 0.000 0.262 179 Q C 0.729 176.749 176.000 0.033 0.000 1.003 179 Q CA 0.221 56.044 55.803 0.032 0.000 0.888 179 Q CB 1.045 29.800 28.738 0.028 0.000 1.260 179 Q HN 0.665 nan 8.270 nan 0.000 0.435 180 R N 1.540 122.060 120.500 0.033 0.000 2.075 180 R HA -0.083 4.257 4.340 0.000 0.000 0.232 180 R C 1.559 177.884 176.300 0.041 0.000 1.126 180 R CA 1.377 57.498 56.100 0.036 0.000 0.963 180 R CB -0.063 30.256 30.300 0.032 0.000 0.858 180 R HN 0.695 nan 8.270 nan 0.000 0.435 181 A N 0.510 123.352 122.820 0.037 0.000 2.239 181 A HA -0.060 4.260 4.320 0.000 0.000 0.209 181 A C 0.025 177.635 177.584 0.043 0.000 1.171 181 A CA 0.149 52.212 52.037 0.044 0.000 0.768 181 A CB -0.327 18.695 19.000 0.035 0.000 0.790 181 A HN 0.331 nan 8.150 nan 0.000 0.478 182 D N 0.130 120.549 120.400 0.030 0.000 2.487 182 D HA 0.163 4.803 4.640 0.000 0.000 0.243 182 D C -1.347 174.955 176.300 0.003 0.000 1.154 182 D CA -0.990 53.017 54.000 0.012 0.000 0.876 182 D CB 0.933 41.735 40.800 0.004 0.000 1.161 182 D HN 0.027 nan 8.370 nan 0.000 0.478 183 P HA -0.248 nan 4.420 nan 0.000 0.217 183 P C 1.300 178.561 177.300 -0.065 0.000 1.158 183 P CA 0.749 63.828 63.100 -0.035 0.000 0.887 183 P CB 0.211 31.872 31.700 -0.064 0.000 0.792 184 V N -0.225 119.616 119.914 -0.123 0.000 2.255 184 V HA -0.186 3.934 4.120 0.000 0.000 0.243 184 V C 2.291 178.330 176.094 -0.091 0.000 1.038 184 V CA 2.249 64.430 62.300 -0.198 0.000 1.008 184 V CB -1.657 29.865 31.823 -0.501 0.000 0.645 184 V HN 0.087 nan 8.190 nan 0.000 0.449 185 A N -1.025 121.742 122.820 -0.088 0.000 2.248 185 A HA -0.011 4.309 4.320 0.000 0.000 0.210 185 A C 2.072 179.689 177.584 0.054 0.000 1.174 185 A CA 0.997 53.026 52.037 -0.014 0.000 0.750 185 A CB -0.446 18.553 19.000 -0.002 0.000 0.780 185 A HN 0.522 nan 8.150 nan 0.000 0.478 186 L N -2.474 118.801 121.223 0.087 0.000 2.022 186 L HA -0.103 4.237 4.340 0.000 0.000 0.204 186 L C 2.317 179.288 176.870 0.168 0.000 1.076 186 L CA 1.423 56.379 54.840 0.193 0.000 0.749 186 L CB -0.646 41.570 42.059 0.262 0.000 0.903 186 L HN 0.563 nan 8.230 nan 0.000 0.439 187 Y N 0.300 120.542 120.300 -0.096 0.000 2.738 187 Y HA -0.207 4.343 4.550 0.000 0.000 0.293 187 Y C 1.648 177.493 175.900 -0.092 0.000 1.156 187 Y CA 1.145 59.134 58.100 -0.184 0.000 1.410 187 Y CB 0.024 38.355 38.460 -0.214 0.000 0.966 187 Y HN 0.134 nan 8.280 nan 0.000 0.568 188 L N -1.581 119.649 121.223 0.012 0.000 2.902 188 L HA 0.366 4.706 4.340 0.000 0.000 0.254 188 L C 1.013 177.881 176.870 -0.004 0.000 1.115 188 L CA 0.206 55.025 54.840 -0.035 0.000 0.947 188 L CB 0.175 42.244 42.059 0.018 0.000 1.369 188 L HN 0.077 nan 8.230 nan 0.000 0.538 189 G N 2.501 111.330 108.800 0.050 0.000 2.684 189 G HA2 -0.166 3.794 3.960 0.000 0.000 0.229 189 G HA3 -0.166 3.794 3.960 0.000 0.000 0.229 189 G C -0.445 174.478 174.900 0.038 0.000 0.927 189 G CA -0.343 44.795 45.100 0.064 0.000 1.147 189 G HN -0.038 nan 8.290 nan 0.000 0.402 190 L N 0.923 122.173 121.223 0.044 0.000 2.891 190 L HA 0.824 5.164 4.340 0.000 0.000 0.216 190 L C 0.882 177.777 176.870 0.042 0.000 1.209 190 L CA -0.206 54.659 54.840 0.042 0.000 0.957 190 L CB 1.097 43.184 42.059 0.047 0.000 1.876 190 L HN 0.750 nan 8.230 nan 0.000 0.532 191 K N -0.727 119.700 120.400 0.045 0.000 2.466 191 K HA 0.326 4.646 4.320 0.000 0.000 0.277 191 K C -0.831 175.794 176.600 0.042 0.000 1.039 191 K CA -0.894 55.418 56.287 0.042 0.000 0.904 191 K CB 1.816 34.341 32.500 0.041 0.000 1.506 191 K HN 0.276 nan 8.250 nan 0.000 0.441 192 R N 0.337 120.859 120.500 0.037 0.000 2.498 192 R HA 0.127 4.467 4.340 0.000 0.000 0.334 192 R C 0.471 176.795 176.300 0.040 0.000 1.106 192 R CA 1.897 58.018 56.100 0.036 0.000 0.995 192 R CB -0.884 29.434 30.300 0.030 0.000 0.989 192 R HN 0.813 nan 8.270 nan 0.000 0.455 193 G N 2.634 111.461 108.800 0.045 0.000 2.232 193 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 193 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 193 G C -0.288 174.648 174.900 0.060 0.000 0.996 193 G CA -0.016 45.113 45.100 0.049 0.000 0.626 193 G HN 0.591 nan 8.290 nan 0.000 0.509 194 E N 0.736 120.974 120.200 0.064 0.000 2.324 194 E HA 0.420 4.770 4.350 0.000 0.000 0.271 194 E C 0.009 176.660 176.600 0.085 0.000 1.028 194 E CA -0.137 56.310 56.400 0.077 0.000 0.890 194 E CB 1.845 31.590 29.700 0.076 0.000 1.004 194 E HN 0.195 nan 8.360 nan 0.000 0.431 195 V N 3.939 123.914 119.914 0.101 0.000 2.427 195 V HA 0.227 4.347 4.120 0.000 0.000 0.286 195 V C 0.250 176.415 176.094 0.119 0.000 1.034 195 V CA -0.803 61.566 62.300 0.115 0.000 0.893 195 V CB 1.338 33.242 31.823 0.136 0.000 0.982 195 V HN 0.492 nan 8.190 nan 0.000 0.452 196 V N 2.614 122.592 119.914 0.108 0.000 2.612 196 V HA 0.712 4.832 4.120 0.000 0.000 0.301 196 V C -0.340 175.747 176.094 -0.011 0.000 1.046 196 V CA -0.681 61.669 62.300 0.083 0.000 0.946 196 V CB 1.538 33.441 31.823 0.133 0.000 1.003 196 V HN 0.984 nan 8.190 nan 0.000 0.459 197 K N 4.586 124.910 120.400 -0.126 0.000 2.207 197 K HA 0.746 5.066 4.320 0.000 0.000 0.255 197 K C -1.354 175.034 176.600 -0.354 0.000 0.941 197 K CA -0.871 55.131 56.287 -0.476 0.000 0.825 197 K CB 1.805 33.973 32.500 -0.553 0.000 1.119 197 K HN 0.848 nan 8.250 nan 0.000 0.430 198 I N 4.524 124.823 120.570 -0.451 0.000 2.466 198 I HA 0.320 4.490 4.170 0.000 0.000 0.289 198 I C -0.481 175.454 176.117 -0.303 0.000 1.026 198 I CA -0.847 60.232 61.300 -0.369 0.000 1.078 198 I CB 1.908 39.666 38.000 -0.403 0.000 1.249 198 I HN 0.523 nan 8.210 nan 0.000 0.429 199 I N 6.478 126.915 120.570 -0.221 0.000 2.318 199 I HA 0.245 4.415 4.170 0.000 0.000 0.285 199 I C 0.629 176.689 176.117 -0.094 0.000 1.127 199 I CA -0.290 60.925 61.300 -0.142 0.000 1.243 199 I CB -0.035 37.905 38.000 -0.100 0.000 1.498 199 I HN 0.638 nan 8.210 nan 0.000 0.535 200 R N 4.545 125.008 120.500 -0.062 0.000 2.543 200 R HA 0.517 4.857 4.340 0.000 0.000 0.268 200 R C -0.573 175.745 176.300 0.030 0.000 1.067 200 R CA -0.756 55.336 56.100 -0.012 0.000 1.142 200 R CB 1.096 31.409 30.300 0.021 0.000 1.110 200 R HN 0.064 nan 8.270 nan 0.000 0.549 201 K N 0.640 121.050 120.400 0.018 0.000 2.139 201 K HA 0.371 4.691 4.320 0.000 0.000 0.243 201 K C -0.627 175.987 176.600 0.022 0.000 0.983 201 K CA -0.674 55.625 56.287 0.020 0.000 0.890 201 K CB 1.799 34.298 32.500 -0.002 0.000 1.090 201 K HN 0.803 nan 8.250 nan 0.000 0.445 202 S N -0.831 114.879 115.700 0.017 0.000 2.550 202 S HA 0.103 4.573 4.470 0.000 0.000 0.270 202 S C 0.177 174.771 174.600 -0.010 0.000 1.145 202 S CA -0.654 57.545 58.200 -0.003 0.000 0.852 202 S CB 1.320 64.516 63.200 -0.007 0.000 1.119 202 S HN 0.651 nan 8.310 nan 0.000 0.465 203 E N 1.432 121.619 120.200 -0.022 0.000 2.511 203 E HA 0.031 4.381 4.350 0.000 0.000 0.196 203 E C 0.367 176.956 176.600 -0.019 0.000 1.066 203 E CA 0.915 57.303 56.400 -0.019 0.000 0.871 203 E CB -0.303 29.384 29.700 -0.022 0.000 0.863 203 E HN 0.650 nan 8.360 nan 0.000 0.520 204 T N -0.187 114.354 114.554 -0.022 0.000 3.085 204 T HA 0.033 4.383 4.350 0.000 0.000 0.241 204 T C 0.788 175.487 174.700 -0.002 0.000 0.988 204 T CA 0.439 62.527 62.100 -0.020 0.000 1.117 204 T CB 0.506 69.351 68.868 -0.040 0.000 0.978 204 T HN 0.224 nan 8.240 nan 0.000 0.454 205 S N 0.711 116.417 115.700 0.011 0.000 2.594 205 S HA 0.627 5.097 4.470 0.000 0.000 0.296 205 S C 1.366 175.990 174.600 0.041 0.000 1.124 205 S CA -0.151 58.068 58.200 0.032 0.000 1.011 205 S CB 1.595 64.829 63.200 0.056 0.000 1.016 205 S HN 0.324 nan 8.310 nan 0.000 0.485 206 G N 3.601 112.419 108.800 0.029 0.000 2.867 206 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 206 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 206 G C 0.378 175.302 174.900 0.039 0.000 1.151 206 G CA 0.959 46.074 45.100 0.025 0.000 0.750 206 G HN 0.840 nan 8.290 nan 0.000 0.652 207 R N -1.399 119.133 120.500 0.055 0.000 2.562 207 R HA 0.556 4.896 4.340 0.000 0.000 0.298 207 R C -1.600 174.778 176.300 0.130 0.000 0.961 207 R CA -0.756 55.383 56.100 0.065 0.000 0.881 207 R CB 1.997 32.315 30.300 0.030 0.000 1.159 207 R HN 0.351 nan 8.270 nan 0.000 0.450 208 Y N 1.190 121.485 120.300 -0.007 0.000 2.391 208 Y HA 0.569 5.119 4.550 0.000 0.000 0.341 208 Y C -1.006 174.893 175.900 -0.002 0.000 0.965 208 Y CA -0.936 57.168 58.100 0.006 0.000 1.067 208 Y CB 1.644 40.105 38.460 0.002 0.000 1.199 208 Y HN 0.793 nan 8.280 nan 0.000 0.450 209 A N 4.277 126.731 122.820 -0.609 0.000 2.366 209 A HA 0.614 4.934 4.320 0.000 0.000 0.272 209 A C -0.429 176.672 177.584 -0.806 0.000 1.135 209 A CA -0.150 51.582 52.037 -0.508 0.000 0.804 209 A CB 0.316 19.250 19.000 -0.111 0.000 1.064 209 A HN 0.652 nan 8.150 nan 0.000 0.499 210 S N 0.719 116.084 115.700 -0.559 0.000 2.536 210 S HA 0.703 5.173 4.470 0.000 0.000 0.287 210 S C -1.675 172.695 174.600 -0.384 0.000 1.101 210 S CA -0.275 57.735 58.200 -0.316 0.000 0.950 210 S CB 0.613 63.747 63.200 -0.109 0.000 1.056 210 S HN 0.497 nan 8.310 nan 0.000 0.481 211 Y N 2.353 122.610 120.300 -0.072 0.000 2.391 211 Y HA 0.583 5.133 4.550 -0.000 0.000 0.341 211 Y C 0.237 176.141 175.900 0.007 0.000 0.965 211 Y CA -0.807 57.279 58.100 -0.024 0.000 1.067 211 Y CB 1.622 40.069 38.460 -0.023 0.000 1.199 211 Y HN 0.443 nan 8.280 nan 0.000 0.450 212 R N 3.810 124.397 120.500 0.145 0.000 2.538 212 R HA 0.551 4.891 4.340 0.000 0.000 0.292 212 R C -1.070 175.298 176.300 0.113 0.000 1.008 212 R CA -0.842 55.327 56.100 0.116 0.000 0.896 212 R CB 2.852 33.209 30.300 0.096 0.000 1.187 212 R HN 0.709 nan 8.270 nan 0.000 0.440 213 I N 0.735 121.363 120.570 0.097 0.000 3.276 213 I HA 0.316 4.486 4.170 0.000 0.000 0.306 213 I C -0.468 175.692 176.117 0.070 0.000 1.060 213 I CA -0.460 60.890 61.300 0.083 0.000 1.133 213 I CB 1.271 39.313 38.000 0.070 0.000 1.473 213 I HN 0.661 nan 8.210 nan 0.000 0.649 214 C N 4.817 124.154 119.300 0.061 0.000 2.529 214 C HA 0.629 5.089 4.460 0.000 0.000 0.329 214 C C 0.039 175.056 174.990 0.044 0.000 1.194 214 C CA -0.793 58.258 59.018 0.054 0.000 1.779 214 C CB 1.307 29.080 27.740 0.054 0.000 2.322 214 C HN 0.702 nan 8.230 nan 0.000 0.500 215 M N 0.000 119.624 119.600 0.039 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.320 55.300 0.033 0.000 0.988 215 M CB 0.000 32.618 32.600 0.031 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411