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 1g1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.344 176.519 -0.291 0.000 1.175 1 W CA 0.000 57.284 57.345 -0.101 0.000 1.226 1 W CB 0.000 29.438 29.460 -0.037 0.000 1.126 2 T N -1.032 113.568 114.554 0.076 0.000 2.945 2 T HA 0.792 5.149 4.350 0.012 0.000 0.286 2 T C -1.334 173.138 174.700 -0.381 0.000 1.025 2 T CA -0.506 61.504 62.100 -0.149 0.000 1.039 2 T CB 2.011 70.883 68.868 0.006 0.000 1.068 2 T HN 0.395 nan 8.240 nan 0.000 0.497 3 Y N 0.005 120.111 120.300 -0.324 0.000 2.487 3 Y HA 0.621 5.179 4.550 0.013 0.000 0.337 3 Y C 0.821 176.202 175.900 -0.865 0.000 1.076 3 Y CA -0.821 57.055 58.100 -0.373 0.000 1.115 3 Y CB 1.658 40.062 38.460 -0.094 0.000 1.235 3 Y HN 0.726 nan 8.280 nan 0.000 0.468 4 H N 0.887 120.007 119.070 0.083 0.000 3.037 4 H HA 0.401 4.962 4.556 0.008 0.000 0.355 4 H C -1.725 173.752 175.328 0.249 0.000 1.263 4 H CA -1.010 55.020 56.048 -0.030 0.000 1.129 4 H CB 2.528 31.845 29.762 -0.742 0.000 1.861 4 H HN 0.707 nan 8.280 nan 0.000 0.546 5 Y N -0.975 119.517 120.300 0.320 0.000 2.544 5 Y HA 0.491 5.048 4.550 0.012 0.000 0.342 5 Y C -0.546 175.535 175.900 0.302 0.000 1.062 5 Y CA -1.152 57.157 58.100 0.349 0.000 1.023 5 Y CB 1.097 39.830 38.460 0.454 0.000 1.308 5 Y HN 0.587 nan 8.280 nan 0.000 0.457 6 S N -0.180 115.605 115.700 0.142 0.000 2.584 6 S HA 0.291 4.768 4.470 0.012 0.000 0.273 6 S C 0.687 175.338 174.600 0.086 0.000 1.311 6 S CA 0.060 58.149 58.200 -0.184 0.000 1.034 6 S CB 1.142 63.851 63.200 -0.818 0.000 0.939 6 S HN 1.080 nan 8.310 nan 0.000 0.513 7 T N -0.976 113.595 114.554 0.029 0.000 3.129 7 T HA 0.278 4.635 4.350 0.012 0.000 0.251 7 T C 0.130 174.773 174.700 -0.096 0.000 1.117 7 T CA 0.063 62.240 62.100 0.128 0.000 1.034 7 T CB -0.411 68.531 68.868 0.124 0.000 0.968 7 T HN 0.599 nan 8.240 nan 0.000 0.526 8 K N 0.816 120.958 120.400 -0.431 0.000 2.318 8 K HA 0.746 5.073 4.320 0.012 0.000 0.249 8 K C -0.808 174.934 176.600 -1.431 0.000 0.942 8 K CA -0.764 55.052 56.287 -0.785 0.000 0.808 8 K CB 2.163 34.271 32.500 -0.653 0.000 1.189 8 K HN 0.184 nan 8.250 nan 0.000 0.428 9 A N 2.255 124.245 122.820 -1.385 0.000 2.327 9 A HA 0.629 4.956 4.320 0.012 0.000 0.283 9 A C -1.256 175.823 177.584 -0.841 0.000 1.127 9 A CA -0.032 51.293 52.037 -1.187 0.000 0.810 9 A CB 0.077 18.591 19.000 -0.809 0.000 1.066 9 A HN 0.594 nan 8.150 nan 0.000 0.492 10 Y N -0.305 119.890 120.300 -0.173 0.000 2.625 10 Y HA 0.460 5.016 4.550 0.011 0.000 0.338 10 Y C 0.806 176.847 175.900 0.235 0.000 1.123 10 Y CA -0.538 57.564 58.100 0.003 0.000 1.046 10 Y CB 1.161 39.607 38.460 -0.024 0.000 1.299 10 Y HN 0.864 nan 8.280 nan 0.000 0.464 11 S N -0.395 115.551 115.700 0.409 0.000 2.572 11 S HA -0.108 4.369 4.470 0.012 0.000 0.267 11 S C 0.777 175.567 174.600 0.317 0.000 1.361 11 S CA -0.244 58.199 58.200 0.405 0.000 1.009 11 S CB 0.434 63.780 63.200 0.244 0.000 0.888 11 S HN 0.882 nan 8.310 nan 0.000 0.553 12 W N 2.485 123.671 121.300 -0.189 0.000 2.333 12 W HA -0.182 4.486 4.660 0.013 0.000 0.316 12 W C 2.046 178.412 176.519 -0.256 0.000 1.215 12 W CA 2.045 58.969 57.345 -0.700 0.000 1.278 12 W CB -0.598 28.231 29.460 -1.052 0.000 1.154 12 W HN 0.760 nan 8.180 nan 0.000 0.486 13 N N 0.454 119.265 118.700 0.184 0.000 2.061 13 N HA -0.247 4.500 4.740 0.012 0.000 0.193 13 N C 1.731 177.186 175.510 -0.092 0.000 1.030 13 N CA 2.437 55.532 53.050 0.076 0.000 0.856 13 N CB -1.017 37.542 38.487 0.120 0.000 1.023 13 N HN 0.284 nan 8.380 nan 0.000 0.424 14 I N 0.705 121.240 120.570 -0.058 0.000 2.394 14 I HA -0.185 3.992 4.170 0.012 0.000 0.251 14 I C 2.018 178.039 176.117 -0.159 0.000 1.136 14 I CA 0.647 61.861 61.300 -0.143 0.000 1.425 14 I CB -0.140 37.745 38.000 -0.193 0.000 1.079 14 I HN 0.029 nan 8.210 nan 0.000 0.425 15 S N 0.336 115.986 115.700 -0.083 0.000 2.368 15 S HA -0.199 4.278 4.470 0.012 0.000 0.225 15 S C 2.080 176.613 174.600 -0.112 0.000 1.030 15 S CA 1.240 59.435 58.200 -0.009 0.000 0.999 15 S CB -0.289 62.945 63.200 0.056 0.000 0.844 15 S HN 0.387 nan 8.310 nan 0.000 0.459 16 R N 1.497 121.764 120.500 -0.388 0.000 2.075 16 R HA -0.111 4.236 4.340 0.012 0.000 0.232 16 R C 2.534 178.740 176.300 -0.157 0.000 1.126 16 R CA 1.747 57.620 56.100 -0.378 0.000 0.963 16 R CB -0.393 29.509 30.300 -0.664 0.000 0.858 16 R HN 0.372 nan 8.270 nan 0.000 0.435 17 K N 0.028 120.347 120.400 -0.134 0.000 2.097 17 K HA -0.212 4.115 4.320 0.012 0.000 0.206 17 K C 1.800 178.357 176.600 -0.071 0.000 1.049 17 K CA 1.617 57.846 56.287 -0.098 0.000 0.933 17 K CB -1.320 31.117 32.500 -0.104 0.000 0.717 17 K HN 0.499 nan 8.250 nan 0.000 0.442 18 Y N 0.458 120.664 120.300 -0.157 0.000 2.165 18 Y HA -0.244 4.313 4.550 0.012 0.000 0.286 18 Y C 2.504 178.365 175.900 -0.064 0.000 1.155 18 Y CA 1.550 59.585 58.100 -0.110 0.000 1.164 18 Y CB -0.645 37.791 38.460 -0.041 0.000 0.978 18 Y HN 0.343 nan 8.280 nan 0.000 0.513 19 c N 0.417 119.156 118.600 0.232 0.000 2.446 19 c HA -0.177 4.400 4.570 0.012 0.000 0.277 19 c C 2.591 176.673 174.090 -0.013 0.000 1.275 19 c CA 1.365 57.825 56.329 0.217 0.000 1.727 19 c CB -1.137 41.488 42.510 0.192 0.000 2.010 19 c HN 0.625 nan 8.230 nan 0.000 0.486 20 Q N 0.570 120.325 119.800 -0.075 0.000 2.167 20 Q HA -0.125 4.222 4.340 0.012 0.000 0.202 20 Q C 1.682 177.572 176.000 -0.183 0.000 0.970 20 Q CA 1.315 57.049 55.803 -0.116 0.000 0.855 20 Q CB -0.272 28.413 28.738 -0.090 0.000 0.911 20 Q HN 0.761 nan 8.270 nan 0.000 0.438 21 N N -0.090 118.465 118.700 -0.242 0.000 2.354 21 N HA -0.044 4.703 4.740 0.012 0.000 0.179 21 N C 1.438 176.696 175.510 -0.419 0.000 1.021 21 N CA 0.488 53.364 53.050 -0.289 0.000 0.887 21 N CB 0.189 38.511 38.487 -0.275 0.000 0.974 21 N HN 0.090 nan 8.380 nan 0.000 0.437 22 R N -1.178 118.930 120.500 -0.653 0.000 2.225 22 R HA 0.155 4.502 4.340 0.012 0.000 0.194 22 R C 0.110 175.751 176.300 -1.099 0.000 0.957 22 R CA 0.544 56.028 56.100 -1.028 0.000 1.042 22 R CB 0.391 29.698 30.300 -1.656 0.000 1.004 22 R HN 0.169 nan 8.270 nan 0.000 0.509 23 Y N -1.882 118.252 120.300 -0.276 0.000 3.321 23 Y HA 0.326 4.881 4.550 0.008 0.000 0.273 23 Y C 1.659 177.408 175.900 -0.252 0.000 2.038 23 Y CA -0.718 57.213 58.100 -0.281 0.000 0.871 23 Y CB 0.037 38.306 38.460 -0.319 0.000 1.458 23 Y HN -0.357 nan 8.280 nan 0.000 0.600 24 T N -1.022 113.447 114.554 -0.142 0.000 2.980 24 T HA 0.177 4.534 4.350 0.012 0.000 0.239 24 T C -0.356 174.166 174.700 -0.298 0.000 1.011 24 T CA 1.064 62.979 62.100 -0.308 0.000 1.171 24 T CB 0.199 68.712 68.868 -0.591 0.000 0.873 24 T HN 0.424 nan 8.240 nan 0.000 0.431 25 D N -1.373 118.771 120.400 -0.426 0.000 2.769 25 D HA 0.285 4.932 4.640 0.012 0.000 0.309 25 D C -1.345 174.985 176.300 0.051 0.000 1.315 25 D CA -0.596 53.335 54.000 -0.114 0.000 0.780 25 D CB 0.951 41.778 40.800 0.044 0.000 1.312 25 D HN 0.007 nan 8.370 nan 0.000 0.437 26 L N 1.214 122.517 121.223 0.132 0.000 2.483 26 L HA 0.143 4.490 4.340 0.012 0.000 0.276 26 L C 0.813 177.875 176.870 0.320 0.000 1.213 26 L CA -0.479 54.468 54.840 0.179 0.000 0.843 26 L CB 0.607 42.708 42.059 0.069 0.000 1.107 26 L HN 0.246 nan 8.230 nan 0.000 0.487 27 V N 1.080 121.140 119.914 0.242 0.000 2.788 27 V HA 0.327 4.454 4.120 0.012 0.000 0.307 27 V C 0.448 176.442 176.094 -0.167 0.000 1.069 27 V CA -0.589 61.729 62.300 0.031 0.000 1.173 27 V CB 0.300 32.070 31.823 -0.087 0.000 0.925 27 V HN 0.797 nan 8.190 nan 0.000 0.492 28 A N 5.722 128.118 122.820 -0.708 0.000 2.324 28 A HA 0.867 5.194 4.320 0.012 0.000 0.330 28 A C -0.442 176.451 177.584 -1.153 0.000 1.165 28 A CA -0.868 50.596 52.037 -0.955 0.000 0.813 28 A CB 0.838 19.364 19.000 -0.790 0.000 1.197 28 A HN 0.904 nan 8.150 nan 0.000 0.484 29 I N 1.476 121.055 120.570 -1.651 0.000 2.433 29 I HA 0.269 4.446 4.170 0.012 0.000 0.292 29 I C 0.647 176.507 176.117 -0.428 0.000 1.001 29 I CA -0.174 60.717 61.300 -0.682 0.000 1.119 29 I CB 2.177 40.006 38.000 -0.285 0.000 1.289 29 I HN 0.896 nan 8.210 nan 0.000 0.438 30 Q N 3.536 123.313 119.800 -0.038 0.000 2.394 30 Q HA 0.134 4.481 4.340 0.012 0.000 0.218 30 Q C -0.424 175.618 176.000 0.070 0.000 0.907 30 Q CA 0.378 56.195 55.803 0.023 0.000 0.919 30 Q CB 0.521 29.271 28.738 0.020 0.000 1.051 30 Q HN 0.822 nan 8.270 nan 0.000 0.538 31 N N -2.132 116.617 118.700 0.081 0.000 2.927 31 N HA 0.145 4.892 4.740 0.012 0.000 0.248 31 N C -0.372 175.177 175.510 0.064 0.000 1.443 31 N CA -0.690 52.399 53.050 0.065 0.000 0.870 31 N CB 0.648 39.158 38.487 0.038 0.000 1.444 31 N HN -0.376 nan 8.380 nan 0.000 0.519 32 K N -0.010 120.409 120.400 0.033 0.000 2.283 32 K HA 0.017 4.344 4.320 0.012 0.000 0.202 32 K C 0.529 177.151 176.600 0.036 0.000 1.048 32 K CA 0.774 57.070 56.287 0.016 0.000 0.948 32 K CB -0.559 31.934 32.500 -0.012 0.000 0.742 32 K HN 0.501 nan 8.250 nan 0.000 0.458 33 N N 1.530 120.257 118.700 0.045 0.000 2.084 33 N HA -0.137 4.610 4.740 0.012 0.000 0.190 33 N C 1.630 177.202 175.510 0.103 0.000 1.030 33 N CA 1.123 54.208 53.050 0.059 0.000 0.849 33 N CB -0.152 38.359 38.487 0.040 0.000 1.012 33 N HN 0.409 nan 8.380 nan 0.000 0.423 34 E N 0.647 120.917 120.200 0.117 0.000 2.077 34 E HA -0.078 4.279 4.350 0.012 0.000 0.193 34 E C 2.029 178.699 176.600 0.116 0.000 0.989 34 E CA 0.637 57.142 56.400 0.175 0.000 0.800 34 E CB -0.093 29.751 29.700 0.240 0.000 0.746 34 E HN 0.356 nan 8.360 nan 0.000 0.452 35 I N 1.605 122.227 120.570 0.087 0.000 2.179 35 I HA -0.275 3.902 4.170 0.012 0.000 0.242 35 I C 2.533 178.669 176.117 0.032 0.000 1.088 35 I CA 1.225 62.560 61.300 0.058 0.000 1.357 35 I CB -0.440 37.601 38.000 0.069 0.000 1.051 35 I HN 0.195 nan 8.210 nan 0.000 0.409 36 D N 0.543 120.972 120.400 0.049 0.000 2.104 36 D HA -0.290 4.357 4.640 0.012 0.000 0.194 36 D C 2.175 178.500 176.300 0.041 0.000 0.994 36 D CA 1.660 55.682 54.000 0.037 0.000 0.830 36 D CB -0.105 40.724 40.800 0.049 0.000 0.959 36 D HN 0.361 nan 8.370 nan 0.000 0.452 37 Y N 1.266 121.545 120.300 -0.034 0.000 2.145 37 Y HA -0.155 4.401 4.550 0.010 0.000 0.286 37 Y C 2.426 178.258 175.900 -0.113 0.000 1.145 37 Y CA 1.430 59.507 58.100 -0.039 0.000 1.148 37 Y CB -0.460 38.011 38.460 0.019 0.000 0.981 37 Y HN -0.051 nan 8.280 nan 0.000 0.507 38 L N 0.077 121.230 121.223 -0.117 0.000 2.046 38 L HA -0.264 4.083 4.340 0.012 0.000 0.208 38 L C 2.278 178.965 176.870 -0.306 0.000 1.077 38 L CA 1.884 56.529 54.840 -0.326 0.000 0.747 38 L CB -0.802 41.035 42.059 -0.370 0.000 0.896 38 L HN 0.267 nan 8.230 nan 0.000 0.432 39 N N 0.308 118.895 118.700 -0.188 0.000 2.223 39 N HA -0.216 4.531 4.740 0.012 0.000 0.185 39 N C 1.793 177.209 175.510 -0.157 0.000 1.016 39 N CA 1.308 54.275 53.050 -0.140 0.000 0.863 39 N CB 0.072 38.523 38.487 -0.061 0.000 0.983 39 N HN 0.369 nan 8.380 nan 0.000 0.429 40 K N -0.130 120.151 120.400 -0.198 0.000 2.166 40 K HA 0.020 4.347 4.320 0.012 0.000 0.201 40 K C 1.831 178.283 176.600 -0.247 0.000 1.052 40 K CA 1.307 57.479 56.287 -0.191 0.000 0.969 40 K CB -0.363 32.043 32.500 -0.158 0.000 0.761 40 K HN 0.184 nan 8.250 nan 0.000 0.459 41 V N 0.080 119.766 119.914 -0.380 0.000 2.719 41 V HA 0.154 4.281 4.120 0.012 0.000 0.252 41 V C 1.110 177.046 176.094 -0.263 0.000 1.065 41 V CA 0.186 62.278 62.300 -0.347 0.000 1.086 41 V CB -0.632 30.888 31.823 -0.505 0.000 0.700 41 V HN 0.089 nan 8.190 nan 0.000 0.467 42 L N 3.086 124.114 121.223 -0.325 0.000 2.349 42 L HA 0.404 4.751 4.340 0.012 0.000 0.275 42 L C -1.725 174.964 176.870 -0.303 0.000 1.115 42 L CA -1.831 52.768 54.840 -0.401 0.000 0.820 42 L CB 0.859 42.550 42.059 -0.612 0.000 1.135 42 L HN 0.148 nan 8.230 nan 0.000 0.445 43 P HA -0.071 nan 4.420 nan 0.000 0.274 43 P C -1.327 175.774 177.300 -0.332 0.000 1.260 43 P CA -0.211 62.697 63.100 -0.321 0.000 0.793 43 P CB 0.499 31.956 31.700 -0.407 0.000 1.048 44 Y N 0.652 120.690 120.300 -0.437 0.000 2.326 44 Y HA 0.410 4.967 4.550 0.011 0.000 0.337 44 Y C -1.157 174.391 175.900 -0.587 0.000 1.023 44 Y CA -0.345 57.543 58.100 -0.353 0.000 1.143 44 Y CB 0.373 38.705 38.460 -0.213 0.000 1.183 44 Y HN 0.178 nan 8.280 nan 0.000 0.485 45 Y N 3.284 122.892 120.300 -1.154 0.000 2.373 45 Y HA 0.201 4.758 4.550 0.011 0.000 0.336 45 Y C 1.113 176.166 175.900 -1.410 0.000 0.979 45 Y CA -0.921 56.489 58.100 -1.150 0.000 1.080 45 Y CB 2.170 39.988 38.460 -1.070 0.000 1.190 45 Y HN 0.685 nan 8.280 nan 0.000 0.446 46 S N -0.863 114.268 115.700 -0.948 0.000 2.507 46 S HA -0.112 4.365 4.470 0.012 0.000 0.235 46 S C 1.180 175.383 174.600 -0.662 0.000 0.988 46 S CA 1.403 59.163 58.200 -0.733 0.000 0.944 46 S CB -0.168 62.875 63.200 -0.261 0.000 0.762 46 S HN 0.523 nan 8.310 nan 0.000 0.526 47 S N 0.022 115.430 115.700 -0.485 0.000 2.524 47 S HA 0.360 4.837 4.470 0.012 0.000 0.216 47 S C -0.274 174.218 174.600 -0.180 0.000 0.987 47 S CA -0.375 57.662 58.200 -0.271 0.000 0.909 47 S CB -0.425 62.652 63.200 -0.206 0.000 0.781 47 S HN 0.590 nan 8.310 nan 0.000 0.521 48 Y N -0.851 119.372 120.300 -0.129 0.000 2.659 48 Y HA -0.294 4.263 4.550 0.011 0.000 0.461 48 Y C -0.538 175.278 175.900 -0.140 0.000 1.541 48 Y CA -0.383 57.710 58.100 -0.012 0.000 1.827 48 Y CB -0.949 37.582 38.460 0.118 0.000 1.831 48 Y HN 0.191 nan 8.280 nan 0.000 0.429 49 Y N -1.570 118.804 120.300 0.123 0.000 2.446 49 Y HA 0.449 5.005 4.550 0.011 0.000 0.345 49 Y C -0.377 175.553 175.900 0.051 0.000 0.984 49 Y CA -1.509 56.623 58.100 0.054 0.000 1.058 49 Y CB 1.094 39.613 38.460 0.099 0.000 1.220 49 Y HN 0.435 nan 8.280 nan 0.000 0.455 50 W N 4.932 126.398 121.300 0.277 0.000 2.261 50 W HA 0.604 5.270 4.660 0.010 0.000 0.323 50 W C -0.075 176.555 176.519 0.185 0.000 1.243 50 W CA -0.512 56.973 57.345 0.233 0.000 1.210 50 W CB 0.888 30.460 29.460 0.186 0.000 1.149 50 W HN 0.366 nan 8.180 nan 0.000 0.562 51 I N -0.058 120.795 120.570 0.471 0.000 2.846 51 I HA 0.727 4.904 4.170 0.012 0.000 0.307 51 I C 0.689 177.022 176.117 0.359 0.000 1.053 51 I CA -1.313 60.146 61.300 0.266 0.000 1.050 51 I CB 1.890 39.902 38.000 0.020 0.000 1.239 51 I HN 0.526 nan 8.210 nan 0.000 0.439 52 G N 4.732 113.743 108.800 0.351 0.000 3.284 52 G HA2 0.369 4.336 3.960 0.012 0.000 0.251 52 G HA3 0.369 4.336 3.960 0.012 0.000 0.251 52 G C -0.398 174.775 174.900 0.456 0.000 0.913 52 G CA 0.074 45.437 45.100 0.437 0.000 1.947 52 G HN 0.595 nan 8.290 nan 0.000 0.635 53 I N -0.273 120.431 120.570 0.223 0.000 2.647 53 I HA 0.663 4.840 4.170 0.012 0.000 0.295 53 I C -1.112 175.050 176.117 0.074 0.000 1.078 53 I CA -1.226 60.013 61.300 -0.102 0.000 1.048 53 I CB 1.980 39.472 38.000 -0.847 0.000 1.239 53 I HN 0.048 nan 8.210 nan 0.000 0.421 54 R N 4.680 125.223 120.500 0.072 0.000 2.799 54 R HA 0.401 4.748 4.340 0.012 0.000 0.270 54 R C -1.383 174.795 176.300 -0.204 0.000 1.010 54 R CA -1.049 55.039 56.100 -0.020 0.000 0.916 54 R CB 1.761 31.951 30.300 -0.184 0.000 1.228 54 R HN 0.495 nan 8.270 nan 0.000 0.469 55 K N 2.376 122.407 120.400 -0.614 0.000 2.266 55 K HA 0.253 4.580 4.320 0.012 0.000 0.274 55 K C -0.900 175.385 176.600 -0.524 0.000 1.090 55 K CA -0.368 55.330 56.287 -0.983 0.000 0.925 55 K CB 0.331 31.891 32.500 -1.566 0.000 1.225 55 K HN 0.356 nan 8.250 nan 0.000 0.458 56 N N 3.814 122.294 118.700 -0.366 0.000 2.438 56 N HA 0.139 4.886 4.740 0.012 0.000 0.282 56 N C 0.017 175.397 175.510 -0.216 0.000 1.037 56 N CA -0.323 52.589 53.050 -0.230 0.000 0.942 56 N CB 1.131 39.534 38.487 -0.141 0.000 1.136 56 N HN 0.649 nan 8.380 nan 0.000 0.481 57 N N 1.438 120.033 118.700 -0.175 0.000 1.629 57 N HA -0.303 4.444 4.740 0.012 0.000 0.153 57 N C 0.207 175.600 175.510 -0.194 0.000 0.652 57 N CA 1.642 54.605 53.050 -0.145 0.000 1.156 57 N CB -0.509 37.916 38.487 -0.104 0.000 1.324 57 N HN 0.707 nan 8.380 nan 0.000 0.449 58 K N 0.384 120.676 120.400 -0.180 0.000 2.706 58 K HA 0.303 4.630 4.320 0.012 0.000 0.203 58 K C -1.202 175.268 176.600 -0.217 0.000 1.102 58 K CA 0.213 56.375 56.287 -0.209 0.000 1.058 58 K CB 0.364 32.793 32.500 -0.119 0.000 0.779 58 K HN 0.387 nan 8.250 nan 0.000 0.483 59 T N 0.604 115.010 114.554 -0.246 0.000 2.847 59 T HA 0.268 4.625 4.350 0.012 0.000 0.291 59 T C -1.064 173.509 174.700 -0.212 0.000 0.998 59 T CA -0.467 61.543 62.100 -0.151 0.000 0.967 59 T CB 0.317 69.157 68.868 -0.046 0.000 0.954 59 T HN 0.161 nan 8.240 nan 0.000 0.441 60 W N 3.078 124.375 121.300 -0.005 0.000 2.381 60 W HA 0.353 5.020 4.660 0.011 0.000 0.321 60 W C 0.649 177.074 176.519 -0.157 0.000 1.407 60 W CA -0.047 57.258 57.345 -0.066 0.000 1.274 60 W CB 0.297 29.770 29.460 0.021 0.000 1.310 60 W HN 0.413 nan 8.180 nan 0.000 0.551 61 T N 2.864 117.404 114.554 -0.025 0.000 2.893 61 T HA 0.261 4.618 4.350 0.012 0.000 0.293 61 T C -1.202 173.422 174.700 -0.127 0.000 1.027 61 T CA -0.869 61.193 62.100 -0.063 0.000 0.988 61 T CB 0.789 69.670 68.868 0.022 0.000 1.043 61 T HN 0.182 nan 8.240 nan 0.000 0.461 62 W N 2.758 124.149 121.300 0.153 0.000 2.356 62 W HA 0.352 5.020 4.660 0.014 0.000 0.311 62 W C 1.756 178.361 176.519 0.144 0.000 1.328 62 W CA -0.827 56.595 57.345 0.130 0.000 1.251 62 W CB 0.318 29.836 29.460 0.097 0.000 1.280 62 W HN 0.597 nan 8.180 nan 0.000 0.524 63 V N 1.589 121.717 119.914 0.356 0.000 2.626 63 V HA -0.092 4.035 4.120 0.012 0.000 0.252 63 V C 1.657 177.920 176.094 0.283 0.000 1.067 63 V CA 2.200 64.672 62.300 0.287 0.000 1.081 63 V CB -1.024 30.987 31.823 0.314 0.000 0.686 63 V HN 0.781 nan 8.190 nan 0.000 0.468 64 G N 0.513 109.521 108.800 0.348 0.000 2.551 64 G HA2 -0.026 3.941 3.960 0.012 0.000 0.216 64 G HA3 -0.026 3.941 3.960 0.012 0.000 0.216 64 G C 1.522 176.624 174.900 0.337 0.000 1.137 64 G CA 1.236 46.554 45.100 0.364 0.000 0.798 64 G HN 0.706 nan 8.290 nan 0.000 0.536 65 T N -3.614 111.124 114.554 0.306 0.000 2.959 65 T HA 0.271 4.628 4.350 0.012 0.000 0.254 65 T C 1.142 175.980 174.700 0.229 0.000 1.003 65 T CA 0.475 62.729 62.100 0.256 0.000 0.950 65 T CB 0.384 69.389 68.868 0.229 0.000 1.090 65 T HN 0.049 nan 8.240 nan 0.000 0.503 66 K N 0.611 121.162 120.400 0.251 0.000 3.407 66 K HA -0.119 4.208 4.320 0.012 0.000 0.312 66 K C -0.420 176.309 176.600 0.214 0.000 1.302 66 K CA 0.771 57.179 56.287 0.201 0.000 0.931 66 K CB -1.799 30.788 32.500 0.145 0.000 1.257 66 K HN 0.571 nan 8.250 nan 0.000 0.454 67 K N 0.331 120.910 120.400 0.299 0.000 2.144 67 K HA 0.572 4.899 4.320 0.012 0.000 0.270 67 K C 0.395 177.205 176.600 0.350 0.000 1.005 67 K CA 0.056 56.527 56.287 0.306 0.000 0.932 67 K CB 1.224 33.916 32.500 0.320 0.000 1.021 67 K HN 0.233 nan 8.250 nan 0.000 0.462 68 A N 2.303 125.273 122.820 0.250 0.000 2.386 68 A HA 0.165 4.492 4.320 0.012 0.000 0.248 68 A C -0.352 177.406 177.584 0.290 0.000 1.082 68 A CA -0.518 51.643 52.037 0.206 0.000 0.789 68 A CB 0.204 19.299 19.000 0.158 0.000 1.025 68 A HN 0.655 nan 8.150 nan 0.000 0.490 69 L N 1.828 123.193 121.223 0.235 0.000 2.453 69 L HA 0.433 4.780 4.340 0.012 0.000 0.272 69 L C 0.857 177.912 176.870 0.307 0.000 1.182 69 L CA 1.056 56.093 54.840 0.328 0.000 0.858 69 L CB 0.555 42.773 42.059 0.264 0.000 1.120 69 L HN 0.889 nan 8.230 nan 0.000 0.474 70 T N 0.445 115.196 114.554 0.329 0.000 2.950 70 T HA 0.392 4.749 4.350 0.012 0.000 0.288 70 T C 0.894 175.703 174.700 0.181 0.000 1.035 70 T CA -0.791 61.443 62.100 0.223 0.000 1.028 70 T CB 0.954 69.939 68.868 0.195 0.000 1.109 70 T HN 0.590 nan 8.240 nan 0.000 0.514 71 N N 0.642 119.417 118.700 0.126 0.000 2.223 71 N HA -0.107 4.640 4.740 0.012 0.000 0.185 71 N C 1.461 177.002 175.510 0.052 0.000 1.016 71 N CA 1.114 54.213 53.050 0.081 0.000 0.863 71 N CB -0.225 38.301 38.487 0.065 0.000 0.983 71 N HN 0.666 nan 8.380 nan 0.000 0.429 72 E N 1.071 121.313 120.200 0.069 0.000 2.085 72 E HA -0.058 4.299 4.350 0.012 0.000 0.194 72 E C 1.830 178.462 176.600 0.054 0.000 0.994 72 E CA 1.292 57.723 56.400 0.051 0.000 0.801 72 E CB -0.288 29.448 29.700 0.061 0.000 0.743 72 E HN 0.385 nan 8.360 nan 0.000 0.453 73 A N 0.563 123.458 122.820 0.126 0.000 2.030 73 A HA -0.030 4.296 4.320 0.012 0.000 0.215 73 A C 1.112 178.745 177.584 0.082 0.000 1.164 73 A CA -0.015 52.145 52.037 0.206 0.000 0.697 73 A CB -0.117 19.126 19.000 0.405 0.000 0.827 73 A HN 0.090 nan 8.150 nan 0.000 0.457 74 E N 1.150 121.332 120.200 -0.030 0.000 2.480 74 E HA -0.072 4.285 4.350 0.012 0.000 0.258 74 E C -1.003 175.091 176.600 -0.843 0.000 0.984 74 E CA 0.410 56.570 56.400 -0.401 0.000 0.930 74 E CB 0.046 29.679 29.700 -0.112 0.000 0.936 74 E HN 0.310 nan 8.360 nan 0.000 0.466 75 N N 5.079 122.675 118.700 -1.841 0.000 2.628 75 N HA 0.130 4.877 4.740 0.012 0.000 0.299 75 N C -1.567 173.176 175.510 -1.278 0.000 1.834 75 N CA -0.443 51.728 53.050 -1.465 0.000 0.871 75 N CB 0.131 37.743 38.487 -1.459 0.000 1.377 75 N HN 0.335 nan 8.380 nan 0.000 0.493 76 W N 1.708 122.652 121.300 -0.594 0.000 2.223 76 W HA 0.402 5.070 4.660 0.013 0.000 0.334 76 W C 1.137 177.550 176.519 -0.177 0.000 1.334 76 W CA -0.661 56.518 57.345 -0.278 0.000 1.246 76 W CB 0.444 29.804 29.460 -0.167 0.000 1.184 76 W HN 0.149 nan 8.180 nan 0.000 0.563 77 A N 3.113 126.038 122.820 0.174 0.000 2.429 77 A HA 0.055 4.382 4.320 0.012 0.000 0.242 77 A C 0.160 177.835 177.584 0.152 0.000 1.088 77 A CA -0.542 51.594 52.037 0.165 0.000 0.784 77 A CB 0.099 19.275 19.000 0.293 0.000 1.038 77 A HN 0.600 nan 8.150 nan 0.000 0.501 78 D N 0.555 121.017 120.400 0.103 0.000 2.525 78 D HA 0.038 4.685 4.640 0.012 0.000 0.235 78 D C 0.597 176.940 176.300 0.072 0.000 1.137 78 D CA 1.433 55.476 54.000 0.071 0.000 0.868 78 D CB -0.194 40.635 40.800 0.048 0.000 1.180 78 D HN 0.619 nan 8.370 nan 0.000 0.465 79 N N 0.009 118.734 118.700 0.042 0.000 2.741 79 N HA -0.192 4.555 4.740 0.012 0.000 0.251 79 N C -0.679 174.830 175.510 -0.001 0.000 1.112 79 N CA 0.600 53.660 53.050 0.016 0.000 0.750 79 N CB -0.279 38.224 38.487 0.025 0.000 1.119 79 N HN 0.380 nan 8.380 nan 0.000 0.561 80 E N 0.009 120.211 120.200 0.004 0.000 2.244 80 E HA 0.429 4.786 4.350 0.012 0.000 0.266 80 E C -2.337 174.012 176.600 -0.418 0.000 0.914 80 E CA -1.792 54.570 56.400 -0.064 0.000 0.794 80 E CB 1.477 31.274 29.700 0.161 0.000 1.210 80 E HN 0.002 nan 8.360 nan 0.000 0.414 81 P HA 0.210 nan 4.420 nan 0.000 0.281 81 P C -0.106 177.055 177.300 -0.232 0.000 1.249 81 P CA -0.367 62.406 63.100 -0.544 0.000 0.810 81 P CB 0.759 31.963 31.700 -0.827 0.000 1.008 82 N N 0.001 118.650 118.700 -0.086 0.000 2.299 82 N HA 0.087 4.834 4.740 0.012 0.000 0.246 82 N C -0.627 174.885 175.510 0.004 0.000 1.254 82 N CA -0.356 52.675 53.050 -0.032 0.000 0.879 82 N CB -0.374 38.112 38.487 -0.003 0.000 1.214 82 N HN 0.105 nan 8.380 nan 0.000 0.510 83 N N 0.736 119.446 118.700 0.017 0.000 2.417 83 N HA 0.255 5.002 4.740 0.012 0.000 0.300 83 N C 0.723 176.240 175.510 0.011 0.000 1.102 83 N CA -0.327 52.743 53.050 0.033 0.000 0.886 83 N CB 2.418 40.943 38.487 0.063 0.000 1.203 83 N HN 0.383 nan 8.380 nan 0.000 0.496 84 K N 0.136 120.536 120.400 -0.000 0.000 2.403 84 K HA 0.274 4.601 4.320 0.012 0.000 0.199 84 K C 0.174 176.751 176.600 -0.038 0.000 1.199 84 K CA -0.141 56.132 56.287 -0.024 0.000 0.924 84 K CB 0.443 32.931 32.500 -0.020 0.000 1.137 84 K HN 0.208 nan 8.250 nan 0.000 0.510 85 R N 2.444 122.932 120.500 -0.021 0.000 2.679 85 R HA 0.019 4.366 4.340 0.012 0.000 0.268 85 R C -0.047 176.213 176.300 -0.067 0.000 1.044 85 R CA -0.012 56.070 56.100 -0.029 0.000 1.105 85 R CB 0.063 30.366 30.300 0.004 0.000 0.989 85 R HN 0.389 nan 8.270 nan 0.000 0.447 86 N N 0.830 119.481 118.700 -0.082 0.000 2.444 86 N HA -0.081 4.666 4.740 0.012 0.000 0.255 86 N C 0.073 175.486 175.510 -0.161 0.000 1.255 86 N CA -0.267 52.709 53.050 -0.124 0.000 0.933 86 N CB 0.489 38.911 38.487 -0.109 0.000 1.143 86 N HN 0.669 nan 8.380 nan 0.000 0.453 87 N N -0.854 117.710 118.700 -0.226 0.000 2.828 87 N HA -0.204 4.543 4.740 0.012 0.000 0.248 87 N C -0.874 174.371 175.510 -0.442 0.000 1.044 87 N CA 1.531 54.382 53.050 -0.332 0.000 0.851 87 N CB -1.120 37.191 38.487 -0.293 0.000 1.136 87 N HN 0.832 nan 8.380 nan 0.000 0.572 88 E N -0.689 119.357 120.200 -0.258 0.000 2.660 88 E HA 0.056 4.413 4.350 0.012 0.000 0.216 88 E C -0.122 176.458 176.600 -0.033 0.000 0.986 88 E CA 0.239 56.559 56.400 -0.133 0.000 1.037 88 E CB 0.274 29.962 29.700 -0.019 0.000 1.041 88 E HN 0.505 nan 8.360 nan 0.000 0.480 89 D N 0.241 120.581 120.400 -0.099 0.000 2.395 89 D HA 0.010 4.657 4.640 0.012 0.000 0.226 89 D C 0.187 176.497 176.300 0.017 0.000 1.146 89 D CA -0.337 53.685 54.000 0.036 0.000 0.830 89 D CB -0.535 40.167 40.800 -0.165 0.000 0.958 89 D HN -0.079 nan 8.370 nan 0.000 0.501 90 c N 0.426 118.936 118.600 -0.149 0.000 2.466 90 c HA 0.505 5.082 4.570 0.012 0.000 0.379 90 c C 0.375 174.589 174.090 0.207 0.000 1.251 90 c CA -0.622 55.514 56.329 -0.322 0.000 2.263 90 c CB 1.233 43.207 42.510 -0.893 0.000 2.511 90 c HN 0.167 nan 8.230 nan 0.000 0.573 91 V N 3.878 123.970 119.914 0.297 0.000 2.409 91 V HA 0.351 4.478 4.120 0.012 0.000 0.291 91 V C 0.047 176.389 176.094 0.414 0.000 1.020 91 V CA -0.425 62.060 62.300 0.308 0.000 0.848 91 V CB 1.305 33.117 31.823 -0.017 0.000 0.990 91 V HN 0.970 nan 8.190 nan 0.000 0.430 92 E N 5.255 125.609 120.200 0.256 0.000 2.283 92 E HA 0.686 5.043 4.350 0.012 0.000 0.271 92 E C -0.842 175.679 176.600 -0.131 0.000 1.031 92 E CA -0.735 55.694 56.400 0.049 0.000 0.868 92 E CB 2.759 32.361 29.700 -0.164 0.000 1.094 92 E HN 0.617 nan 8.360 nan 0.000 0.401 93 I N 2.464 123.002 120.570 -0.054 0.000 2.404 93 I HA 0.177 4.354 4.170 0.012 0.000 0.293 93 I C -1.077 175.030 176.117 -0.016 0.000 0.992 93 I CA -1.221 60.054 61.300 -0.041 0.000 1.149 93 I CB 0.767 38.781 38.000 0.024 0.000 1.315 93 I HN 0.581 nan 8.210 nan 0.000 0.446 94 Y N 7.862 128.092 120.300 -0.117 0.000 2.889 94 Y HA 0.210 4.767 4.550 0.011 0.000 0.367 94 Y C 0.421 176.333 175.900 0.019 0.000 1.197 94 Y CA -0.767 57.081 58.100 -0.419 0.000 1.993 94 Y CB -0.973 37.201 38.460 -0.477 0.000 2.112 94 Y HN 0.264 nan 8.280 nan 0.000 0.413 95 I N 2.171 122.966 120.570 0.375 0.000 2.741 95 I HA -0.175 4.002 4.170 0.012 0.000 0.288 95 I C 1.050 177.401 176.117 0.390 0.000 1.192 95 I CA 0.211 61.666 61.300 0.257 0.000 1.426 95 I CB -0.092 37.963 38.000 0.092 0.000 1.367 95 I HN 0.567 nan 8.210 nan 0.000 0.563 96 K N 2.124 122.656 120.400 0.219 0.000 3.016 96 K HA -0.188 4.139 4.320 0.012 0.000 0.262 96 K C 0.400 177.130 176.600 0.217 0.000 1.043 96 K CA 0.662 57.055 56.287 0.176 0.000 0.761 96 K CB -1.029 31.566 32.500 0.158 0.000 1.230 96 K HN 0.706 nan 8.250 nan 0.000 0.485 97 S N 0.780 116.643 115.700 0.270 0.000 2.549 97 S HA 0.220 4.697 4.470 0.012 0.000 0.279 97 S C -0.683 173.936 174.600 0.031 0.000 1.321 97 S CA -1.381 56.946 58.200 0.211 0.000 1.054 97 S CB 0.962 64.165 63.200 0.005 0.000 0.899 97 S HN 0.094 nan 8.310 nan 0.000 0.497 98 P HA -0.010 nan 4.420 nan 0.000 0.222 98 P C 1.111 178.380 177.300 -0.051 0.000 1.153 98 P CA 0.746 63.816 63.100 -0.051 0.000 0.798 98 P CB -0.062 31.595 31.700 -0.071 0.000 0.796 99 S N -0.425 115.232 115.700 -0.072 0.000 2.456 99 S HA 0.346 4.823 4.470 0.012 0.000 0.224 99 S C 1.419 175.975 174.600 -0.073 0.000 1.035 99 S CA 0.406 58.559 58.200 -0.078 0.000 0.940 99 S CB -0.254 62.889 63.200 -0.095 0.000 0.799 99 S HN 0.154 nan 8.310 nan 0.000 0.508 100 A N 2.241 125.004 122.820 -0.096 0.000 3.422 100 A HA 0.521 4.848 4.320 0.012 0.000 0.271 100 A C -3.094 174.513 177.584 0.039 0.000 1.104 100 A CA -1.260 50.764 52.037 -0.022 0.000 0.899 100 A CB 0.368 19.379 19.000 0.019 0.000 1.309 100 A HN 0.266 nan 8.150 nan 0.000 0.580 101 P HA 0.156 nan 4.420 nan 0.000 0.262 101 P C 1.172 178.507 177.300 0.058 0.000 1.182 101 P CA 2.125 65.256 63.100 0.053 0.000 0.761 101 P CB 0.744 32.456 31.700 0.020 0.000 0.795 102 G N 1.767 110.622 108.800 0.092 0.000 2.196 102 G HA2 -0.289 3.678 3.960 0.012 0.000 0.268 102 G HA3 -0.289 3.678 3.960 0.012 0.000 0.268 102 G C 0.346 175.290 174.900 0.074 0.000 0.975 102 G CA 0.495 45.642 45.100 0.078 0.000 0.648 102 G HN 0.531 nan 8.290 nan 0.000 0.538 103 K N -0.483 119.968 120.400 0.085 0.000 2.138 103 K HA 0.561 4.888 4.320 0.012 0.000 0.251 103 K C 0.117 176.748 176.600 0.052 0.000 1.015 103 K CA -0.493 55.788 56.287 -0.010 0.000 0.917 103 K CB 0.239 32.811 32.500 0.120 0.000 1.021 103 K HN 0.229 nan 8.250 nan 0.000 0.485 104 W N 0.669 121.835 121.300 -0.224 0.000 2.570 104 W HA 0.421 5.088 4.660 0.011 0.000 0.337 104 W C -0.131 176.289 176.519 -0.165 0.000 1.067 104 W CA -0.893 56.245 57.345 -0.346 0.000 1.229 104 W CB 0.365 29.468 29.460 -0.595 0.000 1.355 104 W HN 0.530 nan 8.180 nan 0.000 0.555 105 N N 1.597 120.294 118.700 -0.005 0.000 2.260 105 N HA 0.209 4.956 4.740 0.012 0.000 0.293 105 N C -1.520 174.110 175.510 0.200 0.000 1.058 105 N CA -0.478 52.624 53.050 0.086 0.000 0.824 105 N CB 1.460 39.859 38.487 -0.146 0.000 1.551 105 N HN 0.308 nan 8.380 nan 0.000 0.475 106 D N 1.104 121.654 120.400 0.249 0.000 2.264 106 D HA 0.398 5.045 4.640 0.012 0.000 0.250 106 D C -0.303 176.136 176.300 0.232 0.000 1.113 106 D CA 0.044 54.194 54.000 0.249 0.000 0.871 106 D CB 1.665 42.582 40.800 0.194 0.000 1.167 106 D HN 0.555 nan 8.370 nan 0.000 0.447 107 E N 0.408 120.791 120.200 0.304 0.000 2.456 107 E HA 0.274 4.631 4.350 0.012 0.000 0.276 107 E C -1.671 175.143 176.600 0.356 0.000 0.981 107 E CA -0.924 55.677 56.400 0.334 0.000 0.814 107 E CB 1.086 31.005 29.700 0.365 0.000 1.382 107 E HN 0.535 nan 8.360 nan 0.000 0.459 108 H N 0.637 119.870 119.070 0.271 0.000 2.848 108 H HA 0.124 4.687 4.556 0.011 0.000 0.317 108 H C 0.667 176.163 175.328 0.279 0.000 1.046 108 H CA 0.340 56.510 56.048 0.203 0.000 1.470 108 H CB 0.505 30.364 29.762 0.161 0.000 1.483 108 H HN 0.558 nan 8.280 nan 0.000 0.548 109 c N 4.897 123.426 118.600 -0.119 0.000 2.413 109 c HA -0.099 4.478 4.570 0.012 0.000 0.292 109 c C 2.252 176.455 174.090 0.188 0.000 1.435 109 c CA 0.489 56.725 56.329 -0.155 0.000 1.791 109 c CB -1.116 41.166 42.510 -0.379 0.000 1.784 109 c HN 0.780 nan 8.230 nan 0.000 0.548 110 L N -0.333 121.179 121.223 0.483 0.000 2.607 110 L HA 0.097 4.444 4.340 0.012 0.000 0.228 110 L C 1.065 178.182 176.870 0.412 0.000 1.123 110 L CA 0.332 55.420 54.840 0.412 0.000 0.890 110 L CB -0.285 41.992 42.059 0.363 0.000 1.103 110 L HN 0.283 nan 8.230 nan 0.000 0.468 111 K N 1.462 122.179 120.400 0.528 0.000 2.319 111 K HA 0.149 4.476 4.320 0.012 0.000 0.265 111 K C -0.148 176.711 176.600 0.430 0.000 1.000 111 K CA 0.043 56.559 56.287 0.382 0.000 0.943 111 K CB 0.657 33.355 32.500 0.329 0.000 0.950 111 K HN -0.001 nan 8.250 nan 0.000 0.485 112 K N 3.153 123.670 120.400 0.196 0.000 2.234 112 K HA 0.243 4.570 4.320 0.012 0.000 0.277 112 K C -0.483 176.043 176.600 -0.123 0.000 1.038 112 K CA -0.305 56.056 56.287 0.122 0.000 0.888 112 K CB 1.170 33.679 32.500 0.015 0.000 1.091 112 K HN 0.358 nan 8.250 nan 0.000 0.467 113 K N 1.537 121.792 120.400 -0.242 0.000 2.480 113 K HA 0.317 4.644 4.320 0.012 0.000 0.258 113 K C -1.102 175.243 176.600 -0.426 0.000 0.990 113 K CA -1.112 54.853 56.287 -0.535 0.000 0.857 113 K CB 1.450 33.238 32.500 -1.187 0.000 1.384 113 K HN 0.449 nan 8.250 nan 0.000 0.446 114 H N 0.488 119.249 119.070 -0.514 0.000 2.722 114 H HA 0.212 4.775 4.556 0.011 0.000 0.328 114 H C -0.157 175.132 175.328 -0.066 0.000 1.067 114 H CA 0.018 55.794 56.048 -0.453 0.000 1.447 114 H CB 0.845 30.081 29.762 -0.876 0.000 1.469 114 H HN 0.623 nan 8.280 nan 0.000 0.544 115 A N 3.603 126.485 122.820 0.103 0.000 2.488 115 A HA 0.287 4.614 4.320 0.012 0.000 0.249 115 A C -0.405 177.400 177.584 0.369 0.000 1.083 115 A CA -0.288 51.888 52.037 0.231 0.000 0.768 115 A CB -0.154 18.907 19.000 0.102 0.000 1.017 115 A HN 0.537 nan 8.150 nan 0.000 0.496 116 L N 4.405 125.859 121.223 0.386 0.000 2.298 116 L HA 0.614 4.961 4.340 0.012 0.000 0.284 116 L C -0.480 176.559 176.870 0.282 0.000 1.013 116 L CA -0.203 54.856 54.840 0.364 0.000 0.824 116 L CB 0.735 42.945 42.059 0.252 0.000 1.221 116 L HN 0.759 nan 8.230 nan 0.000 0.418 117 c N 3.583 122.366 118.600 0.305 0.000 2.630 117 c HA 0.820 5.397 4.570 0.012 0.000 0.346 117 c C -0.683 173.578 174.090 0.285 0.000 1.245 117 c CA -0.916 55.579 56.329 0.277 0.000 1.804 117 c CB 1.432 44.126 42.510 0.306 0.000 2.279 117 c HN 0.789 nan 8.230 nan 0.000 0.498 118 Y N -1.593 118.743 120.300 0.060 0.000 2.524 118 Y HA 0.714 5.270 4.550 0.011 0.000 0.347 118 Y C -0.654 175.296 175.900 0.082 0.000 1.005 118 Y CA -0.806 57.275 58.100 -0.031 0.000 1.025 118 Y CB 0.732 38.949 38.460 -0.406 0.000 1.275 118 Y HN 0.554 nan 8.280 nan 0.000 0.460 119 T N 3.579 118.213 114.554 0.132 0.000 2.771 119 T HA 0.713 5.070 4.350 0.012 0.000 0.281 119 T C 0.063 174.914 174.700 0.251 0.000 0.982 119 T CA -0.354 61.797 62.100 0.084 0.000 0.978 119 T CB 0.970 69.964 68.868 0.209 0.000 0.930 119 T HN 0.980 nan 8.240 nan 0.000 0.447 120 A N 2.640 125.587 122.820 0.211 0.000 2.498 120 A HA 0.377 4.704 4.320 0.012 0.000 0.239 120 A C 1.320 179.042 177.584 0.230 0.000 1.068 120 A CA -0.326 51.931 52.037 0.366 0.000 0.766 120 A CB 0.089 19.260 19.000 0.285 0.000 1.003 120 A HN 0.821 nan 8.150 nan 0.000 0.497 121 S N 0.360 116.192 115.700 0.221 0.000 2.456 121 S HA -0.007 4.470 4.470 0.012 0.000 0.224 121 S C 0.624 175.231 174.600 0.011 0.000 1.035 121 S CA 0.119 58.421 58.200 0.170 0.000 0.940 121 S CB -0.101 63.238 63.200 0.231 0.000 0.799 121 S HN 0.798 nan 8.310 nan 0.000 0.508 122 c N 3.946 122.488 118.600 -0.097 0.000 2.648 122 c HA 0.340 4.917 4.570 0.012 0.000 0.415 122 c C 0.683 174.646 174.090 -0.212 0.000 1.366 122 c CA -0.476 55.652 56.329 -0.335 0.000 1.756 122 c CB -0.641 41.740 42.510 -0.215 0.000 2.549 122 c HN 0.437 nan 8.230 nan 0.000 0.597 123 Q N 1.514 121.142 119.800 -0.288 0.000 2.286 123 Q HA 0.190 4.537 4.340 0.012 0.000 0.250 123 Q C 0.897 176.813 176.000 -0.140 0.000 1.021 123 Q CA -0.507 55.203 55.803 -0.155 0.000 0.930 123 Q CB 0.525 29.189 28.738 -0.123 0.000 1.266 123 Q HN 0.789 nan 8.270 nan 0.000 0.491 124 D N 0.093 120.441 120.400 -0.087 0.000 2.103 124 D HA -0.167 4.480 4.640 0.012 0.000 0.190 124 D C 0.907 177.155 176.300 -0.086 0.000 0.997 124 D CA 1.723 55.680 54.000 -0.070 0.000 0.833 124 D CB 0.298 41.070 40.800 -0.047 0.000 0.961 124 D HN 0.237 nan 8.370 nan 0.000 0.447 125 M N 0.839 120.386 119.600 -0.089 0.000 2.530 125 M HA 0.187 4.674 4.480 0.012 0.000 0.231 125 M C 0.067 176.293 176.300 -0.123 0.000 1.180 125 M CA 0.050 55.295 55.300 -0.092 0.000 0.985 125 M CB -0.430 32.129 32.600 -0.068 0.000 1.623 125 M HN -0.139 nan 8.290 nan 0.000 0.475 126 S N -0.157 115.434 115.700 -0.182 0.000 2.560 126 S HA 0.063 4.540 4.470 0.012 0.000 0.284 126 S C 1.142 175.623 174.600 -0.198 0.000 1.327 126 S CA -0.183 57.861 58.200 -0.259 0.000 1.055 126 S CB 0.352 63.223 63.200 -0.549 0.000 0.868 126 S HN 0.635 nan 8.310 nan 0.000 0.506 127 c N 2.146 120.672 118.600 -0.124 0.000 4.432 127 c HA -0.189 4.388 4.570 0.012 0.000 0.294 127 c C 1.133 175.109 174.090 -0.190 0.000 1.398 127 c CA 0.234 56.481 56.329 -0.137 0.000 1.988 127 c CB -3.305 39.092 42.510 -0.188 0.000 1.251 127 c HN 1.120 nan 8.230 nan 0.000 0.791 128 S N -1.355 114.251 115.700 -0.156 0.000 3.419 128 S HA -0.332 4.145 4.470 0.012 0.000 0.350 128 S C 0.883 175.373 174.600 -0.184 0.000 1.128 128 S CA 1.937 60.040 58.200 -0.161 0.000 0.999 128 S CB -0.650 62.445 63.200 -0.175 0.000 0.923 128 S HN 1.308 nan 8.310 nan 0.000 0.522 129 K N -0.537 119.761 120.400 -0.170 0.000 3.048 129 K HA -0.264 4.063 4.320 0.012 0.000 0.274 129 K C 0.341 176.836 176.600 -0.176 0.000 1.098 129 K CA 1.855 58.064 56.287 -0.129 0.000 0.807 129 K CB -1.329 31.119 32.500 -0.086 0.000 1.217 129 K HN 0.772 nan 8.250 nan 0.000 0.477 130 Q N -1.496 118.092 119.800 -0.354 0.000 2.135 130 Q HA 0.345 4.692 4.340 0.012 0.000 0.222 130 Q C 0.281 175.781 176.000 -0.832 0.000 0.808 130 Q CA 0.134 55.565 55.803 -0.621 0.000 1.049 130 Q CB 1.607 29.774 28.738 -0.952 0.000 1.168 130 Q HN 0.394 nan 8.270 nan 0.000 0.483 131 G N -0.096 108.061 108.800 -1.071 0.000 2.623 131 G HA2 0.258 4.225 3.960 0.012 0.000 0.290 131 G HA3 0.258 4.225 3.960 0.012 0.000 0.290 131 G C -1.876 172.440 174.900 -0.973 0.000 1.437 131 G CA -0.633 43.665 45.100 -1.337 0.000 0.798 131 G HN 0.045 nan 8.290 nan 0.000 0.488 132 E N -0.557 119.295 120.200 -0.580 0.000 2.259 132 E HA 0.392 4.749 4.350 0.012 0.000 0.281 132 E C -0.441 176.073 176.600 -0.143 0.000 1.027 132 E CA -0.533 55.772 56.400 -0.158 0.000 0.838 132 E CB 1.170 30.885 29.700 0.026 0.000 1.066 132 E HN 0.493 nan 8.360 nan 0.000 0.401 133 c N 6.080 124.609 118.600 -0.118 0.000 2.415 133 c HA 0.478 5.055 4.570 0.012 0.000 0.369 133 c C -0.529 173.502 174.090 -0.098 0.000 1.279 133 c CA -0.665 55.589 56.329 -0.124 0.000 1.886 133 c CB -0.791 41.587 42.510 -0.219 0.000 2.468 133 c HN 0.670 nan 8.230 nan 0.000 0.553 134 L N 6.853 128.030 121.223 -0.076 0.000 2.313 134 L HA 0.561 4.908 4.340 0.012 0.000 0.283 134 L C -0.158 176.591 176.870 -0.201 0.000 1.013 134 L CA 0.352 55.111 54.840 -0.136 0.000 0.816 134 L CB 1.190 43.182 42.059 -0.111 0.000 1.236 134 L HN 0.619 nan 8.230 nan 0.000 0.419 135 E N 3.251 123.200 120.200 -0.420 0.000 2.313 135 E HA 0.382 4.738 4.350 0.012 0.000 0.276 135 E C -0.236 175.866 176.600 -0.829 0.000 1.031 135 E CA 0.011 55.989 56.400 -0.703 0.000 0.857 135 E CB 1.293 30.227 29.700 -1.277 0.000 1.040 135 E HN 0.782 nan 8.360 nan 0.000 0.408 136 T N -1.568 112.602 114.554 -0.640 0.000 2.724 136 T HA 0.523 4.880 4.350 0.012 0.000 0.274 136 T C 0.624 175.078 174.700 -0.410 0.000 0.984 136 T CA -0.855 60.967 62.100 -0.463 0.000 1.024 136 T CB 0.429 69.136 68.868 -0.267 0.000 1.320 136 T HN 0.314 nan 8.240 nan 0.000 0.555 137 I N 1.981 122.414 120.570 -0.229 0.000 2.574 137 I HA 0.340 4.517 4.170 0.012 0.000 0.291 137 I C 1.558 177.561 176.117 -0.190 0.000 1.131 137 I CA 0.832 62.022 61.300 -0.184 0.000 1.352 137 I CB -0.479 37.318 38.000 -0.337 0.000 1.431 137 I HN 1.166 nan 8.210 nan 0.000 0.543 138 G N 3.799 112.518 108.800 -0.136 0.000 2.153 138 G HA2 -0.299 3.668 3.960 0.012 0.000 0.252 138 G HA3 -0.299 3.668 3.960 0.012 0.000 0.252 138 G C 0.027 174.888 174.900 -0.065 0.000 0.994 138 G CA 0.486 45.539 45.100 -0.078 0.000 0.698 138 G HN 0.671 nan 8.290 nan 0.000 0.521 139 N N -1.383 117.258 118.700 -0.097 0.000 3.505 139 N HA 0.553 5.300 4.740 0.012 0.000 0.349 139 N C -1.166 174.299 175.510 -0.075 0.000 1.491 139 N CA 0.040 53.033 53.050 -0.096 0.000 0.859 139 N CB 0.361 38.738 38.487 -0.184 0.000 2.068 139 N HN 0.814 nan 8.380 nan 0.000 0.500 140 Y N -1.801 118.407 120.300 -0.153 0.000 2.609 140 Y HA 0.736 5.291 4.550 0.009 0.000 0.336 140 Y C -0.936 174.878 175.900 -0.143 0.000 1.129 140 Y CA -0.794 57.198 58.100 -0.180 0.000 1.040 140 Y CB 1.037 39.406 38.460 -0.152 0.000 1.310 140 Y HN 0.535 nan 8.280 nan 0.000 0.460 141 T N -1.055 113.515 114.554 0.027 0.000 2.916 141 T HA 0.703 5.060 4.350 0.012 0.000 0.292 141 T C -1.255 173.493 174.700 0.081 0.000 1.064 141 T CA -0.800 61.284 62.100 -0.025 0.000 1.011 141 T CB 1.384 70.206 68.868 -0.075 0.000 1.152 141 T HN 0.899 nan 8.240 nan 0.000 0.510 142 c N 1.883 120.502 118.600 0.032 0.000 2.322 142 c HA 0.726 5.303 4.570 0.012 0.000 0.324 142 c C 0.381 174.446 174.090 -0.042 0.000 1.284 142 c CA -0.677 55.648 56.329 -0.006 0.000 1.606 142 c CB 0.703 43.207 42.510 -0.009 0.000 2.251 142 c HN 0.939 nan 8.230 nan 0.000 0.502 143 S N 2.058 117.712 115.700 -0.077 0.000 2.466 143 S HA 0.238 4.715 4.470 0.012 0.000 0.313 143 S C 0.049 174.574 174.600 -0.124 0.000 1.078 143 S CA -0.433 57.734 58.200 -0.054 0.000 1.115 143 S CB -0.026 63.158 63.200 -0.026 0.000 1.006 143 S HN 0.836 nan 8.310 nan 0.000 0.487 144 c N 3.649 122.208 118.600 -0.069 0.000 2.679 144 c HA 0.197 4.774 4.570 0.012 0.000 0.417 144 c C 0.563 174.679 174.090 0.044 0.000 1.302 144 c CA -0.615 55.667 56.329 -0.079 0.000 1.973 144 c CB -1.219 41.347 42.510 0.094 0.000 2.715 144 c HN 0.637 nan 8.230 nan 0.000 0.628 145 Y N 1.769 122.167 120.300 0.163 0.000 2.314 145 Y HA 0.301 4.859 4.550 0.013 0.000 0.334 145 Y C -1.508 174.595 175.900 0.339 0.000 1.266 145 Y CA -2.390 55.837 58.100 0.211 0.000 1.391 145 Y CB -0.593 37.972 38.460 0.175 0.000 1.306 145 Y HN 0.494 nan 8.280 nan 0.000 0.558 146 P HA 0.091 nan 4.420 nan 0.000 0.264 146 P C 0.599 178.003 177.300 0.172 0.000 1.183 146 P CA 1.993 65.232 63.100 0.231 0.000 0.763 146 P CB 0.371 32.160 31.700 0.149 0.000 0.807 147 G N 0.966 109.771 108.800 0.008 0.000 2.175 147 G HA2 -0.212 3.755 3.960 0.012 0.000 0.244 147 G HA3 -0.212 3.755 3.960 0.012 0.000 0.244 147 G C -0.182 174.377 174.900 -0.569 0.000 0.982 147 G CA -0.517 44.399 45.100 -0.306 0.000 0.641 147 G HN 0.414 nan 8.290 nan 0.000 0.527 148 F N -0.326 119.745 119.950 0.203 0.000 2.603 148 F HA 0.829 5.363 4.527 0.012 0.000 0.317 148 F C 0.132 176.111 175.800 0.297 0.000 1.066 148 F CA -1.060 57.059 58.000 0.199 0.000 0.941 148 F CB 1.696 40.750 39.000 0.090 0.000 1.291 148 F HN 0.339 nan 8.300 nan 0.000 0.472 149 Y N -1.195 119.270 120.300 0.274 0.000 2.764 149 Y HA 0.883 5.440 4.550 0.013 0.000 0.331 149 Y C -0.387 175.653 175.900 0.235 0.000 1.280 149 Y CA -1.980 56.242 58.100 0.204 0.000 1.065 149 Y CB 1.191 39.748 38.460 0.163 0.000 1.319 149 Y HN 1.165 nan 8.280 nan 0.000 0.453 150 G N 0.242 109.213 108.800 0.285 0.000 2.576 150 G HA2 0.059 4.026 3.960 0.012 0.000 0.686 150 G HA3 0.059 4.026 3.960 0.012 0.000 0.686 150 G C -2.452 172.487 174.900 0.065 0.000 1.242 150 G CA -0.543 44.663 45.100 0.176 0.000 0.819 150 G HN 0.692 nan 8.290 nan 0.000 0.655 151 P HA -0.079 nan 4.420 nan 0.000 0.217 151 P C 0.737 178.022 177.300 -0.025 0.000 1.148 151 P CA 1.535 64.637 63.100 0.004 0.000 0.828 151 P CB 0.280 31.977 31.700 -0.005 0.000 0.783 152 E N -1.874 118.285 120.200 -0.068 0.000 2.558 152 E HA 0.156 4.513 4.350 0.012 0.000 0.205 152 E C 0.230 176.754 176.600 -0.127 0.000 1.006 152 E CA -0.339 56.019 56.400 -0.070 0.000 0.961 152 E CB -0.621 29.032 29.700 -0.078 0.000 1.044 152 E HN 0.180 nan 8.360 nan 0.000 0.465 153 c N 2.219 120.751 118.600 -0.112 0.000 4.331 153 c HA -0.153 4.424 4.570 0.012 0.000 0.293 153 c C 1.946 175.939 174.090 -0.161 0.000 1.436 153 c CA 1.088 57.361 56.329 -0.092 0.000 1.993 153 c CB -2.101 40.328 42.510 -0.135 0.000 1.266 153 c HN 0.582 nan 8.230 nan 0.000 0.795 154 E N -0.575 119.428 120.200 -0.328 0.000 2.418 154 E HA -0.109 4.248 4.350 0.012 0.000 0.197 154 E C 0.075 176.380 176.600 -0.492 0.000 1.026 154 E CA 1.081 57.231 56.400 -0.415 0.000 0.862 154 E CB -0.053 29.337 29.700 -0.517 0.000 0.799 154 E HN 0.749 nan 8.360 nan 0.000 0.518 155 Y N 0.789 120.925 120.300 -0.273 0.000 2.308 155 Y HA 0.336 4.893 4.550 0.012 0.000 0.329 155 Y C 0.292 176.049 175.900 -0.238 0.000 1.111 155 Y CA -1.181 56.641 58.100 -0.463 0.000 1.179 155 Y CB 1.721 39.402 38.460 -1.299 0.000 1.201 155 Y HN -0.272 nan 8.280 nan 0.000 0.483 156 V N 4.858 124.828 119.914 0.093 0.000 2.398 156 V HA 0.422 4.549 4.120 0.012 0.000 0.286 156 V C 0.192 176.349 176.094 0.105 0.000 1.026 156 V CA -1.404 60.937 62.300 0.068 0.000 0.868 156 V CB 0.999 32.861 31.823 0.066 0.000 0.982 156 V HN 0.610 nan 8.190 nan 0.000 0.443 157 R N 2.411 122.952 120.500 0.069 0.000 2.570 157 R HA 0.077 4.424 4.340 0.012 0.000 0.277 157 R C 0.550 176.858 176.300 0.013 0.000 1.039 157 R CA 0.027 56.183 56.100 0.093 0.000 1.065 157 R CB 0.608 30.912 30.300 0.006 0.000 0.964 157 R HN 0.693 nan 8.270 nan 0.000 0.428 158 D N 1.121 121.539 120.400 0.031 0.000 2.103 158 D HA -0.036 4.611 4.640 0.012 0.000 0.199 158 D C 0.562 176.855 176.300 -0.012 0.000 0.978 158 D CA 1.676 55.682 54.000 0.010 0.000 0.829 158 D CB 0.251 41.061 40.800 0.016 0.000 0.981 158 D HN 0.769 nan 8.370 nan 0.000 0.464 159 D N -1.942 118.446 120.400 -0.019 0.000 2.559 159 D HA 0.621 5.268 4.640 0.012 0.000 0.250 159 D C -0.336 175.944 176.300 -0.033 0.000 1.135 159 D CA 0.028 54.013 54.000 -0.024 0.000 0.955 159 D CB 1.443 42.232 40.800 -0.019 0.000 1.442 159 D HN 0.182 nan 8.370 nan 0.000 0.471 160 D N 0.000 120.382 120.400 -0.030 0.000 6.856 160 D HA 0.000 4.647 4.640 0.012 0.000 0.175 160 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 160 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683