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 1jp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.047 176.094 -0.079 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 3.291 124.422 121.223 -0.152 0.000 2.417 2 L HA 0.696 5.037 4.340 0.002 0.000 0.268 2 L C 1.180 177.933 176.870 -0.194 0.000 1.158 2 L CA 1.170 55.785 54.840 -0.376 0.000 0.819 2 L CB 1.395 42.788 42.059 -1.110 0.000 1.112 2 L HN 1.122 nan 8.230 nan 0.000 0.458 3 S N 0.603 116.198 115.700 -0.174 0.000 2.645 3 S HA 0.193 4.665 4.470 0.002 0.000 0.266 3 S C 0.937 175.573 174.600 0.060 0.000 1.258 3 S CA -0.315 57.869 58.200 -0.028 0.000 0.990 3 S CB 1.029 64.207 63.200 -0.035 0.000 0.967 3 S HN 0.623 nan 8.310 nan 0.000 0.556 4 E N 1.398 121.679 120.200 0.135 0.000 2.077 4 E HA -0.025 4.326 4.350 0.002 0.000 0.193 4 E C 2.021 178.709 176.600 0.146 0.000 0.989 4 E CA 1.984 58.502 56.400 0.198 0.000 0.800 4 E CB -1.228 28.549 29.700 0.128 0.000 0.746 4 E HN 0.837 nan 8.360 nan 0.000 0.452 5 G N 0.263 109.103 108.800 0.066 0.000 2.418 5 G HA2 -0.293 3.668 3.960 0.002 0.000 0.217 5 G HA3 -0.293 3.668 3.960 0.002 0.000 0.217 5 G C 1.465 176.377 174.900 0.021 0.000 1.158 5 G CA 0.887 46.010 45.100 0.037 0.000 0.771 5 G HN 0.390 nan 8.290 nan 0.000 0.545 6 E N -0.452 119.720 120.200 -0.046 0.000 2.072 6 E HA -0.124 4.228 4.350 0.002 0.000 0.191 6 E C 2.202 178.747 176.600 -0.092 0.000 0.985 6 E CA 0.725 57.046 56.400 -0.133 0.000 0.801 6 E CB -0.213 29.319 29.700 -0.279 0.000 0.750 6 E HN 0.717 nan 8.360 nan 0.000 0.452 7 W N 1.446 122.754 121.300 0.014 0.000 2.363 7 W HA -0.182 4.483 4.660 0.008 0.000 0.296 7 W C 2.581 179.125 176.519 0.041 0.000 1.212 7 W CA 0.803 58.158 57.345 0.017 0.000 1.260 7 W CB 0.021 29.482 29.460 0.001 0.000 1.131 7 W HN 0.168 nan 8.180 nan 0.000 0.530 8 Q N 0.558 120.515 119.800 0.262 0.000 2.084 8 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 8 Q C 2.076 178.188 176.000 0.187 0.000 0.978 8 Q CA 1.598 57.515 55.803 0.189 0.000 0.844 8 Q CB -0.382 28.426 28.738 0.118 0.000 0.898 8 Q HN 0.347 nan 8.270 nan 0.000 0.426 9 L N -0.472 120.837 121.223 0.143 0.000 2.083 9 L HA -0.173 4.169 4.340 0.002 0.000 0.209 9 L C 2.349 179.357 176.870 0.231 0.000 1.083 9 L CA 0.685 55.617 54.840 0.153 0.000 0.752 9 L CB -0.413 41.693 42.059 0.078 0.000 0.899 9 L HN 0.148 nan 8.230 nan 0.000 0.433 10 V N 0.221 120.266 119.914 0.219 0.000 2.261 10 V HA -0.280 3.842 4.120 0.002 0.000 0.246 10 V C 2.327 178.602 176.094 0.300 0.000 1.047 10 V CA 1.698 64.155 62.300 0.262 0.000 1.015 10 V CB -0.354 31.623 31.823 0.257 0.000 0.642 10 V HN 0.354 nan 8.190 nan 0.000 0.446 11 L N -0.742 120.654 121.223 0.287 0.000 2.291 11 L HA -0.139 4.203 4.340 0.002 0.000 0.214 11 L C 2.486 179.490 176.870 0.224 0.000 1.120 11 L CA 1.380 56.372 54.840 0.253 0.000 0.799 11 L CB -0.730 41.444 42.059 0.192 0.000 0.925 11 L HN 0.466 nan 8.230 nan 0.000 0.446 12 H N -0.381 118.772 119.070 0.137 0.000 2.326 12 H HA -0.148 4.409 4.556 0.002 0.000 0.301 12 H C 2.140 177.496 175.328 0.047 0.000 1.081 12 H CA 1.887 57.984 56.048 0.082 0.000 1.334 12 H CB 0.029 29.837 29.762 0.076 0.000 1.385 12 H HN 0.026 nan 8.280 nan 0.000 0.504 13 V N 0.295 120.265 119.914 0.094 0.000 2.548 13 V HA -0.151 3.970 4.120 0.002 0.000 0.249 13 V C 2.049 178.047 176.094 -0.160 0.000 1.055 13 V CA 1.568 63.836 62.300 -0.054 0.000 1.065 13 V CB -0.552 31.360 31.823 0.148 0.000 0.681 13 V HN 0.685 nan 8.190 nan 0.000 0.462 14 W N 0.368 121.582 121.300 -0.143 0.000 2.402 14 W HA -0.133 4.527 4.660 0.001 0.000 0.286 14 W C 2.264 178.653 176.519 -0.217 0.000 1.221 14 W CA 1.405 58.649 57.345 -0.169 0.000 1.257 14 W CB -0.185 29.228 29.460 -0.079 0.000 1.120 14 W HN 0.421 nan 8.180 nan 0.000 0.551 15 A N 0.725 123.465 122.820 -0.133 0.000 1.972 15 A HA -0.210 4.112 4.320 0.002 0.000 0.219 15 A C 1.964 179.342 177.584 -0.343 0.000 1.169 15 A CA 1.461 53.381 52.037 -0.195 0.000 0.635 15 A CB -0.527 18.382 19.000 -0.151 0.000 0.810 15 A HN 0.085 nan 8.150 nan 0.000 0.446 16 K N -0.278 119.833 120.400 -0.483 0.000 2.103 16 K HA 0.003 4.324 4.320 0.002 0.000 0.204 16 K C 1.935 178.166 176.600 -0.616 0.000 1.052 16 K CA 1.163 57.106 56.287 -0.572 0.000 0.945 16 K CB -0.784 31.167 32.500 -0.915 0.000 0.722 16 K HN 0.370 nan 8.250 nan 0.000 0.443 17 V N 2.089 121.475 119.914 -0.881 0.000 2.358 17 V HA -0.184 3.938 4.120 0.002 0.000 0.246 17 V C 1.922 177.493 176.094 -0.871 0.000 1.047 17 V CA 1.614 63.160 62.300 -1.257 0.000 1.035 17 V CB -0.468 30.278 31.823 -1.795 0.000 0.658 17 V HN 0.359 nan 8.190 nan 0.000 0.452 18 E N 0.329 120.124 120.200 -0.674 0.000 2.472 18 E HA -0.085 4.267 4.350 0.002 0.000 0.200 18 E C 2.085 178.554 176.600 -0.217 0.000 1.046 18 E CA 0.844 57.025 56.400 -0.366 0.000 0.871 18 E CB -0.174 29.389 29.700 -0.228 0.000 0.806 18 E HN 0.622 nan 8.360 nan 0.000 0.533 19 A N 1.328 124.019 122.820 -0.215 0.000 2.119 19 A HA -0.092 4.229 4.320 0.002 0.000 0.216 19 A C 0.957 178.509 177.584 -0.053 0.000 1.152 19 A CA 0.829 52.801 52.037 -0.109 0.000 0.708 19 A CB 0.362 19.307 19.000 -0.091 0.000 0.805 19 A HN 0.087 nan 8.150 nan 0.000 0.460 20 D N -1.415 118.959 120.400 -0.044 0.000 3.285 20 D HA 0.242 4.883 4.640 0.002 0.000 0.273 20 D C 0.719 177.063 176.300 0.074 0.000 1.295 20 D CA -0.168 53.858 54.000 0.043 0.000 0.762 20 D CB -0.006 40.858 40.800 0.107 0.000 1.379 20 D HN -0.125 nan 8.370 nan 0.000 0.612 21 V N 1.212 121.097 119.914 -0.047 0.000 2.252 21 V HA -0.251 3.870 4.120 0.002 0.000 0.249 21 V C 2.668 178.763 176.094 0.002 0.000 1.056 21 V CA 2.398 64.657 62.300 -0.069 0.000 1.022 21 V CB -0.825 30.961 31.823 -0.061 0.000 0.641 21 V HN 0.543 nan 8.190 nan 0.000 0.445 22 A N 0.473 123.295 122.820 0.004 0.000 1.908 22 A HA -0.131 4.190 4.320 0.002 0.000 0.218 22 A C 2.430 180.009 177.584 -0.009 0.000 1.181 22 A CA 2.150 54.187 52.037 -0.000 0.000 0.627 22 A CB -1.310 17.689 19.000 -0.003 0.000 0.818 22 A HN 0.555 nan 8.150 nan 0.000 0.445 23 G N -1.341 107.456 108.800 -0.006 0.000 2.421 23 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 23 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 23 G C 1.387 176.221 174.900 -0.109 0.000 1.171 23 G CA 1.308 46.366 45.100 -0.071 0.000 0.775 23 G HN 0.691 nan 8.290 nan 0.000 0.543 24 H N 0.158 119.161 119.070 -0.112 0.000 2.357 24 H HA 0.047 4.604 4.556 0.001 0.000 0.301 24 H C 2.829 178.094 175.328 -0.105 0.000 1.082 24 H CA 1.290 57.264 56.048 -0.124 0.000 1.342 24 H CB -0.364 29.294 29.762 -0.174 0.000 1.389 24 H HN 0.353 nan 8.280 nan 0.000 0.511 25 G N 0.205 109.025 108.800 0.033 0.000 2.440 25 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 25 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 25 G C 1.448 176.300 174.900 -0.080 0.000 1.154 25 G CA 0.846 45.932 45.100 -0.022 0.000 0.767 25 G HN 0.413 nan 8.290 nan 0.000 0.552 26 Q N 0.126 119.874 119.800 -0.086 0.000 2.020 26 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 26 Q C 2.351 178.269 176.000 -0.136 0.000 0.982 26 Q CA 1.447 57.178 55.803 -0.121 0.000 0.838 26 Q CB -0.181 28.497 28.738 -0.099 0.000 0.899 26 Q HN 0.315 nan 8.270 nan 0.000 0.423 27 D N 0.646 120.977 120.400 -0.114 0.000 2.133 27 D HA -0.162 4.479 4.640 0.002 0.000 0.195 27 D C 1.858 178.099 176.300 -0.098 0.000 0.997 27 D CA 1.091 55.028 54.000 -0.104 0.000 0.840 27 D CB -0.211 40.521 40.800 -0.114 0.000 0.947 27 D HN 0.253 nan 8.370 nan 0.000 0.452 28 I N 0.295 120.814 120.570 -0.085 0.000 2.202 28 I HA -0.221 3.951 4.170 0.002 0.000 0.242 28 I C 2.422 178.424 176.117 -0.190 0.000 1.091 28 I CA 0.697 61.952 61.300 -0.075 0.000 1.368 28 I CB -0.151 37.840 38.000 -0.015 0.000 1.058 28 I HN -0.025 nan 8.210 nan 0.000 0.410 29 L N 0.279 121.321 121.223 -0.303 0.000 2.093 29 L HA -0.195 4.147 4.340 0.002 0.000 0.208 29 L C 2.499 178.876 176.870 -0.822 0.000 1.085 29 L CA 1.349 55.790 54.840 -0.665 0.000 0.755 29 L CB -0.383 41.263 42.059 -0.687 0.000 0.904 29 L HN 0.228 nan 8.230 nan 0.000 0.435 30 I N -0.413 119.916 120.570 -0.401 0.000 2.252 30 I HA -0.270 3.901 4.170 0.002 0.000 0.245 30 I C 2.801 178.827 176.117 -0.152 0.000 1.102 30 I CA 0.840 62.019 61.300 -0.201 0.000 1.385 30 I CB -0.227 37.704 38.000 -0.115 0.000 1.064 30 I HN 0.239 nan 8.210 nan 0.000 0.414 31 R N 1.624 122.028 120.500 -0.159 0.000 2.081 31 R HA -0.188 4.153 4.340 0.002 0.000 0.235 31 R C 2.127 178.366 176.300 -0.103 0.000 1.131 31 R CA 1.667 57.692 56.100 -0.125 0.000 0.960 31 R CB -0.994 29.241 30.300 -0.107 0.000 0.856 31 R HN 0.268 nan 8.270 nan 0.000 0.436 32 L N -0.206 120.936 121.223 -0.135 0.000 2.017 32 L HA -0.057 4.284 4.340 0.002 0.000 0.208 32 L C 1.838 178.758 176.870 0.083 0.000 1.073 32 L CA 1.803 56.625 54.840 -0.032 0.000 0.745 32 L CB -0.672 41.310 42.059 -0.128 0.000 0.894 32 L HN 0.138 nan 8.230 nan 0.000 0.432 33 F N -0.032 119.919 119.950 0.001 0.000 2.186 33 F HA -0.100 4.428 4.527 0.002 0.000 0.299 33 F C 2.361 178.126 175.800 -0.059 0.000 1.090 33 F CA 0.872 58.862 58.000 -0.016 0.000 1.307 33 F CB -1.039 37.930 39.000 -0.052 0.000 1.019 33 F HN 0.084 nan 8.300 nan 0.000 0.489 34 K N -0.088 120.368 120.400 0.092 0.000 2.116 34 K HA 0.032 4.354 4.320 0.002 0.000 0.203 34 K C 2.169 178.697 176.600 -0.120 0.000 1.052 34 K CA 0.962 57.239 56.287 -0.018 0.000 0.952 34 K CB -0.811 31.662 32.500 -0.045 0.000 0.729 34 K HN 0.128 nan 8.250 nan 0.000 0.446 35 S N 0.139 115.722 115.700 -0.195 0.000 2.414 35 S HA -0.028 4.443 4.470 0.002 0.000 0.227 35 S C 0.374 174.481 174.600 -0.822 0.000 1.022 35 S CA 0.570 58.489 58.200 -0.470 0.000 0.958 35 S CB -0.029 62.881 63.200 -0.484 0.000 0.797 35 S HN 0.318 nan 8.310 nan 0.000 0.493 36 H N -0.326 118.630 119.070 -0.190 0.000 2.607 36 H HA 0.241 4.797 4.556 0.000 0.000 0.248 36 H C -2.445 172.824 175.328 -0.097 0.000 1.355 36 H CA -1.618 54.271 56.048 -0.266 0.000 1.524 36 H CB 1.007 30.436 29.762 -0.554 0.000 1.563 36 H HN 0.088 nan 8.280 nan 0.000 0.509 37 P HA -0.237 nan 4.420 nan 0.000 0.217 37 P C 1.807 179.134 177.300 0.045 0.000 1.148 37 P CA 1.331 64.446 63.100 0.025 0.000 0.834 37 P CB 0.406 32.103 31.700 -0.006 0.000 0.783 38 E N -0.260 119.965 120.200 0.041 0.000 2.204 38 E HA -0.179 4.172 4.350 0.002 0.000 0.195 38 E C 1.480 178.121 176.600 0.068 0.000 0.990 38 E CA 2.067 58.511 56.400 0.073 0.000 0.821 38 E CB -1.544 28.229 29.700 0.121 0.000 0.750 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.439 114.122 114.554 0.012 0.000 2.904 39 T HA -0.084 4.267 4.350 0.002 0.000 0.267 39 T C 2.004 176.933 174.700 0.382 0.000 1.059 39 T CA 0.870 63.068 62.100 0.162 0.000 1.137 39 T CB -0.359 68.657 68.868 0.248 0.000 0.879 39 T HN 0.134 nan 8.240 nan 0.000 0.467 40 L N 1.598 122.930 121.223 0.180 0.000 2.083 40 L HA 0.128 4.469 4.340 0.002 0.000 0.209 40 L C 2.435 179.317 176.870 0.020 0.000 1.083 40 L CA 1.829 56.546 54.840 -0.205 0.000 0.752 40 L CB -0.906 40.918 42.059 -0.391 0.000 0.899 40 L HN 0.216 nan 8.230 nan 0.000 0.433 41 E N -0.477 119.767 120.200 0.073 0.000 2.333 41 E HA -0.172 4.180 4.350 0.002 0.000 0.198 41 E C 1.798 178.455 176.600 0.095 0.000 1.007 41 E CA 0.806 57.253 56.400 0.078 0.000 0.845 41 E CB -0.052 29.699 29.700 0.084 0.000 0.766 41 E HN 0.281 nan 8.360 nan 0.000 0.507 42 K N -0.453 120.028 120.400 0.135 0.000 2.432 42 K HA 0.001 4.322 4.320 0.002 0.000 0.196 42 K C -0.324 176.161 176.600 -0.193 0.000 1.038 42 K CA 0.274 56.562 56.287 0.002 0.000 0.986 42 K CB 0.045 32.557 32.500 0.020 0.000 0.782 42 K HN 0.126 nan 8.250 nan 0.000 0.485 43 F N 1.430 121.374 119.950 -0.011 0.000 2.308 43 F HA 0.144 4.672 4.527 0.001 0.000 0.370 43 F C 1.095 176.787 175.800 -0.180 0.000 1.100 43 F CA -0.719 57.209 58.000 -0.119 0.000 1.108 43 F CB 1.213 40.186 39.000 -0.045 0.000 1.293 43 F HN -0.159 nan 8.300 nan 0.000 0.478 44 D N 1.739 122.111 120.400 -0.047 0.000 2.149 44 D HA -0.138 4.503 4.640 0.002 0.000 0.198 44 D C 2.112 178.357 176.300 -0.092 0.000 0.990 44 D CA 1.360 55.326 54.000 -0.055 0.000 0.839 44 D CB 0.055 40.814 40.800 -0.068 0.000 0.948 44 D HN 0.516 nan 8.370 nan 0.000 0.460 45 R N -0.612 119.727 120.500 -0.267 0.000 2.120 45 R HA -0.074 4.267 4.340 0.002 0.000 0.234 45 R C 1.302 177.431 176.300 -0.284 0.000 1.123 45 R CA 0.850 56.694 56.100 -0.427 0.000 0.975 45 R CB -0.071 29.680 30.300 -0.915 0.000 0.866 45 R HN 0.213 nan 8.270 nan 0.000 0.446 46 F N -0.266 119.713 119.950 0.049 0.000 2.682 46 F HA 0.268 4.796 4.527 0.002 0.000 0.308 46 F C 1.449 177.110 175.800 -0.231 0.000 1.093 46 F CA -0.559 57.349 58.000 -0.153 0.000 1.244 46 F CB 0.020 38.821 39.000 -0.332 0.000 1.052 46 F HN -0.236 nan 8.300 nan 0.000 0.573 47 K N 0.550 120.979 120.400 0.047 0.000 2.160 47 K HA -0.220 4.101 4.320 0.002 0.000 0.206 47 K C 2.073 178.681 176.600 0.014 0.000 1.047 47 K CA 1.761 58.055 56.287 0.012 0.000 0.930 47 K CB -0.486 32.041 32.500 0.044 0.000 0.720 47 K HN 0.482 nan 8.250 nan 0.000 0.450 48 H N 0.400 119.477 119.070 0.012 0.000 2.491 48 H HA -0.010 4.548 4.556 0.003 0.000 0.290 48 H C 0.413 175.749 175.328 0.013 0.000 1.050 48 H CA 0.254 56.309 56.048 0.013 0.000 1.309 48 H CB -0.573 29.201 29.762 0.018 0.000 1.392 48 H HN 0.056 nan 8.280 nan 0.000 0.554 49 L N 2.481 123.424 121.223 -0.467 0.000 2.456 49 L HA 0.055 4.396 4.340 0.002 0.000 0.277 49 L C 0.824 177.612 176.870 -0.137 0.000 1.124 49 L CA -0.080 54.574 54.840 -0.311 0.000 0.880 49 L CB 0.655 42.517 42.059 -0.328 0.000 1.192 49 L HN 0.052 nan 8.230 nan 0.000 0.463 50 K N 1.187 121.545 120.400 -0.070 0.000 2.355 50 K HA 0.167 4.488 4.320 0.002 0.000 0.198 50 K C 0.612 177.193 176.600 -0.031 0.000 1.039 50 K CA 0.220 56.483 56.287 -0.039 0.000 1.075 50 K CB 0.767 33.259 32.500 -0.013 0.000 0.870 50 K HN 0.726 nan 8.250 nan 0.000 0.540 51 T N -3.040 111.494 114.554 -0.033 0.000 2.901 51 T HA 0.287 4.638 4.350 0.002 0.000 0.293 51 T C 0.932 175.615 174.700 -0.027 0.000 1.084 51 T CA -0.768 61.317 62.100 -0.025 0.000 1.008 51 T CB 2.626 71.483 68.868 -0.017 0.000 1.170 51 T HN 0.006 nan 8.240 nan 0.000 0.509 52 E N 0.593 120.779 120.200 -0.023 0.000 2.110 52 E HA -0.073 4.279 4.350 0.002 0.000 0.193 52 E C 2.211 178.794 176.600 -0.028 0.000 0.988 52 E CA 1.308 57.693 56.400 -0.025 0.000 0.804 52 E CB -0.495 29.189 29.700 -0.027 0.000 0.745 52 E HN 0.770 nan 8.360 nan 0.000 0.458 53 A N 1.030 123.836 122.820 -0.023 0.000 1.902 53 A HA -0.233 4.088 4.320 0.002 0.000 0.217 53 A C 1.935 179.508 177.584 -0.019 0.000 1.181 53 A CA 1.705 53.729 52.037 -0.020 0.000 0.623 53 A CB -0.507 18.484 19.000 -0.014 0.000 0.818 53 A HN 0.331 nan 8.150 nan 0.000 0.443 54 E N -0.680 119.508 120.200 -0.019 0.000 2.077 54 E HA -0.178 4.173 4.350 0.002 0.000 0.193 54 E C 2.112 178.690 176.600 -0.036 0.000 0.989 54 E CA 1.463 57.852 56.400 -0.017 0.000 0.800 54 E CB -0.271 29.416 29.700 -0.022 0.000 0.746 54 E HN 0.665 nan 8.360 nan 0.000 0.452 55 M N 0.562 120.130 119.600 -0.053 0.000 2.117 55 M HA -0.185 4.297 4.480 0.002 0.000 0.262 55 M C 2.097 178.357 176.300 -0.067 0.000 1.065 55 M CA 1.523 56.780 55.300 -0.070 0.000 1.114 55 M CB -0.187 32.389 32.600 -0.041 0.000 1.361 55 M HN -0.067 nan 8.290 nan 0.000 0.408 56 K N 0.157 120.526 120.400 -0.051 0.000 2.211 56 K HA -0.039 4.282 4.320 0.002 0.000 0.203 56 K C 1.790 178.370 176.600 -0.034 0.000 1.050 56 K CA 1.237 57.495 56.287 -0.049 0.000 0.945 56 K CB -0.145 32.330 32.500 -0.043 0.000 0.732 56 K HN 0.296 nan 8.250 nan 0.000 0.451 57 A N 0.833 123.641 122.820 -0.020 0.000 2.218 57 A HA 0.025 4.346 4.320 0.002 0.000 0.209 57 A C 0.940 178.533 177.584 0.015 0.000 1.168 57 A CA 0.009 52.045 52.037 -0.001 0.000 0.804 57 A CB 0.197 19.201 19.000 0.007 0.000 0.834 57 A HN 0.110 nan 8.150 nan 0.000 0.482 58 S N 0.145 115.850 115.700 0.008 0.000 2.422 58 S HA 0.224 4.695 4.470 0.002 0.000 0.283 58 S C 0.952 175.575 174.600 0.038 0.000 1.163 58 S CA -0.213 58.013 58.200 0.043 0.000 1.054 58 S CB 0.712 63.934 63.200 0.037 0.000 0.967 58 S HN 0.440 nan 8.310 nan 0.000 0.499 59 E N 3.921 124.158 120.200 0.063 0.000 2.150 59 E HA -0.112 4.239 4.350 0.002 0.000 0.193 59 E C 1.307 177.964 176.600 0.096 0.000 0.985 59 E CA 1.556 57.992 56.400 0.060 0.000 0.814 59 E CB -0.137 29.598 29.700 0.058 0.000 0.752 59 E HN 0.810 nan 8.360 nan 0.000 0.466 60 D N -0.840 119.653 120.400 0.154 0.000 2.117 60 D HA -0.152 4.490 4.640 0.002 0.000 0.197 60 D C 1.781 178.264 176.300 0.304 0.000 0.987 60 D CA 0.788 54.940 54.000 0.253 0.000 0.829 60 D CB -0.143 40.856 40.800 0.330 0.000 0.961 60 D HN 0.256 nan 8.370 nan 0.000 0.460 61 L N 0.891 122.178 121.223 0.107 0.000 2.056 61 L HA -0.045 4.297 4.340 0.002 0.000 0.207 61 L C 2.102 178.908 176.870 -0.106 0.000 1.078 61 L CA 1.761 56.414 54.840 -0.311 0.000 0.749 61 L CB -0.671 41.062 42.059 -0.544 0.000 0.901 61 L HN -0.063 nan 8.230 nan 0.000 0.433 62 K N -0.409 119.971 120.400 -0.034 0.000 2.097 62 K HA -0.257 4.065 4.320 0.002 0.000 0.206 62 K C 2.294 178.916 176.600 0.038 0.000 1.049 62 K CA 1.662 57.941 56.287 -0.014 0.000 0.933 62 K CB -0.121 32.376 32.500 -0.005 0.000 0.717 62 K HN 0.327 nan 8.250 nan 0.000 0.442 63 K N -0.375 120.082 120.400 0.094 0.000 2.026 63 K HA -0.243 4.078 4.320 0.002 0.000 0.208 63 K C 2.122 178.826 176.600 0.173 0.000 1.048 63 K CA 1.887 58.251 56.287 0.128 0.000 0.929 63 K CB -0.242 32.352 32.500 0.157 0.000 0.713 63 K HN 0.238 nan 8.250 nan 0.000 0.439 64 H N -0.292 118.865 119.070 0.145 0.000 2.389 64 H HA 0.023 4.580 4.556 0.002 0.000 0.299 64 H C 1.821 177.212 175.328 0.105 0.000 1.081 64 H CA 1.865 58.023 56.048 0.183 0.000 1.345 64 H CB -0.471 29.494 29.762 0.339 0.000 1.393 64 H HN 0.397 nan 8.280 nan 0.000 0.520 65 G N -0.292 108.510 108.800 0.003 0.000 2.442 65 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 65 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 65 G C 1.825 176.694 174.900 -0.051 0.000 1.141 65 G CA 1.189 46.249 45.100 -0.067 0.000 0.763 65 G HN 0.380 nan 8.290 nan 0.000 0.554 66 V N 0.758 120.663 119.914 -0.016 0.000 2.358 66 V HA -0.161 3.961 4.120 0.002 0.000 0.246 66 V C 3.144 179.236 176.094 -0.004 0.000 1.047 66 V CA 2.296 64.597 62.300 0.001 0.000 1.035 66 V CB -0.841 30.994 31.823 0.021 0.000 0.658 66 V HN 0.381 nan 8.190 nan 0.000 0.452 67 T N 0.090 114.629 114.554 -0.024 0.000 2.720 67 T HA -0.177 4.174 4.350 0.002 0.000 0.268 67 T C 1.940 176.607 174.700 -0.055 0.000 1.037 67 T CA 1.752 63.839 62.100 -0.022 0.000 1.144 67 T CB -0.227 68.643 68.868 0.004 0.000 0.864 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 V N 1.510 121.329 119.914 -0.159 0.000 2.261 68 V HA -0.098 4.023 4.120 0.002 0.000 0.246 68 V C 2.498 178.598 176.094 0.010 0.000 1.047 68 V CA 1.490 63.742 62.300 -0.080 0.000 1.015 68 V CB -0.653 31.109 31.823 -0.101 0.000 0.642 68 V HN 0.447 nan 8.190 nan 0.000 0.446 69 L N 0.582 121.833 121.223 0.047 0.000 2.201 69 L HA -0.139 4.202 4.340 0.002 0.000 0.212 69 L C 2.765 179.752 176.870 0.195 0.000 1.105 69 L CA 1.916 56.860 54.840 0.174 0.000 0.775 69 L CB -1.124 41.020 42.059 0.142 0.000 0.913 69 L HN 0.614 nan 8.230 nan 0.000 0.440 70 T N -2.693 111.921 114.554 0.099 0.000 2.857 70 T HA -0.068 4.284 4.350 0.002 0.000 0.266 70 T C 1.991 176.727 174.700 0.061 0.000 1.048 70 T CA 0.862 63.017 62.100 0.091 0.000 1.139 70 T CB -0.258 68.646 68.868 0.059 0.000 0.874 70 T HN 0.282 nan 8.240 nan 0.000 0.455 71 A N 1.556 124.398 122.820 0.036 0.000 1.898 71 A HA 0.168 4.489 4.320 0.002 0.000 0.216 71 A C 2.321 179.870 177.584 -0.059 0.000 1.181 71 A CA 1.449 53.493 52.037 0.013 0.000 0.620 71 A CB -0.931 18.092 19.000 0.039 0.000 0.819 71 A HN 0.447 nan 8.150 nan 0.000 0.442 72 L N 0.221 121.378 121.223 -0.110 0.000 2.083 72 L HA -0.005 4.337 4.340 0.002 0.000 0.209 72 L C 2.364 178.991 176.870 -0.404 0.000 1.083 72 L CA 2.214 56.862 54.840 -0.319 0.000 0.752 72 L CB -1.069 40.767 42.059 -0.373 0.000 0.899 72 L HN 0.303 nan 8.230 nan 0.000 0.433 73 G N -0.998 107.685 108.800 -0.196 0.000 2.421 73 G HA2 -0.277 3.684 3.960 0.002 0.000 0.216 73 G HA3 -0.277 3.684 3.960 0.002 0.000 0.216 73 G C 1.616 176.421 174.900 -0.159 0.000 1.171 73 G CA 0.829 45.818 45.100 -0.185 0.000 0.775 73 G HN 0.625 nan 8.290 nan 0.000 0.543 74 A N 0.582 123.360 122.820 -0.069 0.000 1.933 74 A HA 0.033 4.354 4.320 0.002 0.000 0.218 74 A C 2.405 179.942 177.584 -0.078 0.000 1.175 74 A CA 1.336 53.344 52.037 -0.048 0.000 0.628 74 A CB -0.323 18.670 19.000 -0.011 0.000 0.814 74 A HN 0.405 nan 8.150 nan 0.000 0.444 75 I N -0.480 120.020 120.570 -0.116 0.000 2.202 75 I HA -0.225 3.946 4.170 0.002 0.000 0.242 75 I C 2.321 178.380 176.117 -0.098 0.000 1.091 75 I CA 1.000 62.249 61.300 -0.086 0.000 1.368 75 I CB -0.316 37.600 38.000 -0.140 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.486 121.570 121.223 -0.231 0.000 2.083 76 L HA -0.213 4.128 4.340 0.002 0.000 0.209 76 L C 2.390 179.114 176.870 -0.244 0.000 1.083 76 L CA 1.490 56.200 54.840 -0.217 0.000 0.752 76 L CB -0.581 41.223 42.059 -0.426 0.000 0.899 76 L HN 0.193 nan 8.230 nan 0.000 0.433 77 K N -0.300 119.979 120.400 -0.201 0.000 2.283 77 K HA -0.095 4.227 4.320 0.002 0.000 0.202 77 K C 1.762 178.232 176.600 -0.216 0.000 1.048 77 K CA 0.574 56.761 56.287 -0.166 0.000 0.948 77 K CB 0.085 32.537 32.500 -0.081 0.000 0.742 77 K HN 0.073 nan 8.250 nan 0.000 0.458 78 K N 1.259 121.534 120.400 -0.208 0.000 2.459 78 K HA 0.034 4.355 4.320 0.002 0.000 0.193 78 K C 0.375 176.740 176.600 -0.391 0.000 1.030 78 K CA 0.409 56.586 56.287 -0.184 0.000 1.026 78 K CB 0.106 32.577 32.500 -0.048 0.000 0.809 78 K HN 0.138 nan 8.250 nan 0.000 0.504 79 K N -1.435 118.508 120.400 -0.761 0.000 1.721 79 K HA -0.270 4.052 4.320 0.002 0.000 0.121 79 K C 1.310 177.259 176.600 -1.086 0.000 1.152 79 K CA 1.674 56.937 56.287 -1.707 0.000 0.360 79 K CB -1.702 29.787 32.500 -1.685 0.000 0.626 79 K HN 0.357 nan 8.250 nan 0.000 0.878 80 G N 0.918 109.215 108.800 -0.837 0.000 2.956 80 G HA2 0.012 3.973 3.960 0.002 0.000 0.207 80 G HA3 0.012 3.973 3.960 0.002 0.000 0.207 80 G C -0.331 174.002 174.900 -0.944 0.000 1.162 80 G CA 0.634 45.355 45.100 -0.631 0.000 0.796 80 G HN 0.491 nan 8.290 nan 0.000 0.527 81 H N -0.940 117.935 119.070 -0.326 0.000 2.439 81 H HA 0.231 4.789 4.556 0.003 0.000 0.228 81 H C 0.277 175.527 175.328 -0.130 0.000 1.423 81 H CA -0.669 55.255 56.048 -0.206 0.000 1.386 81 H CB -0.203 29.479 29.762 -0.134 0.000 1.641 81 H HN 0.576 nan 8.280 nan 0.000 0.508 82 H N -0.612 118.460 119.070 0.004 0.000 2.488 82 H HA 0.216 4.773 4.556 0.001 0.000 0.294 82 H C 0.159 175.503 175.328 0.027 0.000 1.088 82 H CA -0.240 55.810 56.048 0.003 0.000 1.086 82 H CB 0.494 30.252 29.762 -0.005 0.000 1.569 82 H HN 0.288 nan 8.280 nan 0.000 0.548 83 E N 2.195 122.536 120.200 0.235 0.000 2.049 83 E HA -0.188 4.164 4.350 0.002 0.000 0.198 83 E C 2.484 179.146 176.600 0.103 0.000 1.007 83 E CA 1.892 58.390 56.400 0.164 0.000 0.809 83 E CB -0.153 29.610 29.700 0.104 0.000 0.749 83 E HN 0.620 nan 8.360 nan 0.000 0.450 84 A N 0.838 123.707 122.820 0.082 0.000 1.902 84 A HA -0.230 4.091 4.320 0.002 0.000 0.217 84 A C 1.950 179.566 177.584 0.053 0.000 1.181 84 A CA 1.806 53.877 52.037 0.056 0.000 0.623 84 A CB -0.472 18.554 19.000 0.043 0.000 0.818 84 A HN 0.135 nan 8.150 nan 0.000 0.443 85 E N -0.446 119.790 120.200 0.060 0.000 2.152 85 E HA -0.019 4.332 4.350 0.002 0.000 0.192 85 E C 1.853 178.474 176.600 0.035 0.000 0.983 85 E CA 0.645 57.073 56.400 0.046 0.000 0.818 85 E CB -0.283 29.441 29.700 0.040 0.000 0.758 85 E HN 0.605 nan 8.360 nan 0.000 0.467 86 L N 0.506 121.741 121.223 0.020 0.000 2.131 86 L HA -0.107 4.235 4.340 0.002 0.000 0.206 86 L C 1.803 178.672 176.870 -0.002 0.000 1.087 86 L CA 1.089 55.915 54.840 -0.024 0.000 0.767 86 L CB 0.026 42.024 42.059 -0.102 0.000 0.917 86 L HN 0.024 nan 8.230 nan 0.000 0.441 87 K N 0.078 120.492 120.400 0.024 0.000 2.020 87 K HA -0.207 4.115 4.320 0.002 0.000 0.212 87 K C -0.393 176.233 176.600 0.042 0.000 1.050 87 K CA 2.042 58.348 56.287 0.031 0.000 0.929 87 K CB -1.375 31.145 32.500 0.035 0.000 0.714 87 K HN 0.340 nan 8.250 nan 0.000 0.443 88 P HA -0.158 nan 4.420 nan 0.000 0.216 88 P C 1.488 178.851 177.300 0.106 0.000 1.153 88 P CA 0.974 64.115 63.100 0.067 0.000 0.848 88 P CB 0.065 31.807 31.700 0.070 0.000 0.787 89 L N -0.791 120.497 121.223 0.107 0.000 2.017 89 L HA -0.160 4.181 4.340 0.002 0.000 0.208 89 L C 2.229 179.194 176.870 0.159 0.000 1.073 89 L CA 1.900 56.826 54.840 0.144 0.000 0.745 89 L CB -0.884 41.199 42.059 0.040 0.000 0.894 89 L HN -0.076 nan 8.230 nan 0.000 0.432 90 A N -0.623 122.242 122.820 0.073 0.000 1.908 90 A HA -0.278 4.043 4.320 0.002 0.000 0.218 90 A C 2.111 179.809 177.584 0.191 0.000 1.181 90 A CA 1.907 54.029 52.037 0.141 0.000 0.627 90 A CB -0.595 18.442 19.000 0.061 0.000 0.818 90 A HN 0.661 nan 8.150 nan 0.000 0.445 91 Q N -0.036 119.821 119.800 0.094 0.000 2.020 91 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 91 Q C 2.572 178.539 176.000 -0.056 0.000 0.982 91 Q CA 2.112 57.923 55.803 0.014 0.000 0.838 91 Q CB -0.344 28.396 28.738 0.003 0.000 0.899 91 Q HN 0.861 nan 8.270 nan 0.000 0.423 92 S N 0.098 115.792 115.700 -0.011 0.000 2.368 92 S HA -0.189 4.282 4.470 0.002 0.000 0.224 92 S C 1.618 176.000 174.600 -0.365 0.000 1.029 92 S CA 1.357 59.436 58.200 -0.202 0.000 0.988 92 S CB -0.482 62.672 63.200 -0.076 0.000 0.838 92 S HN 0.403 nan 8.310 nan 0.000 0.462 93 H N 1.617 120.649 119.070 -0.063 0.000 2.462 93 H HA 0.415 4.972 4.556 0.002 0.000 0.292 93 H C 2.342 177.518 175.328 -0.253 0.000 1.049 93 H CA 1.030 57.103 56.048 0.042 0.000 1.334 93 H CB -0.432 29.479 29.762 0.248 0.000 1.404 93 H HN 0.599 nan 8.280 nan 0.000 0.544 94 A N -0.158 122.457 122.820 -0.341 0.000 1.878 94 A HA -0.093 4.229 4.320 0.002 0.000 0.213 94 A C 2.417 179.396 177.584 -1.009 0.000 1.192 94 A CA 1.675 53.069 52.037 -1.072 0.000 0.619 94 A CB -0.654 17.821 19.000 -0.875 0.000 0.837 94 A HN 0.524 nan 8.150 nan 0.000 0.446 95 T N -3.013 111.212 114.554 -0.549 0.000 3.010 95 T HA 0.095 4.446 4.350 0.002 0.000 0.252 95 T C 1.864 176.349 174.700 -0.359 0.000 1.047 95 T CA 1.317 63.174 62.100 -0.406 0.000 1.140 95 T CB -0.015 68.700 68.868 -0.255 0.000 0.885 95 T HN 0.374 nan 8.240 nan 0.000 0.464 96 K N -0.241 119.904 120.400 -0.425 0.000 2.121 96 K HA 0.016 4.338 4.320 0.002 0.000 0.203 96 K C 2.288 178.665 176.600 -0.372 0.000 1.041 96 K CA 0.538 56.569 56.287 -0.426 0.000 0.969 96 K CB 0.029 32.193 32.500 -0.560 0.000 0.799 96 K HN 0.358 nan 8.250 nan 0.000 0.456 97 H N 1.321 120.228 119.070 -0.270 0.000 2.512 97 H HA 0.120 4.677 4.556 0.002 0.000 0.279 97 H C -0.048 175.138 175.328 -0.236 0.000 0.999 97 H CA 0.573 56.452 56.048 -0.282 0.000 1.283 97 H CB 0.299 29.818 29.762 -0.404 0.000 1.421 97 H HN 0.088 nan 8.280 nan 0.000 0.554 98 K N 0.624 120.878 120.400 -0.243 0.000 3.393 98 K HA -0.129 4.192 4.320 0.002 0.000 0.272 98 K C -0.722 175.843 176.600 -0.060 0.000 1.004 98 K CA 0.258 56.381 56.287 -0.273 0.000 0.764 98 K CB -1.919 30.516 32.500 -0.108 0.000 1.373 98 K HN 0.254 nan 8.250 nan 0.000 0.458 99 I N 2.328 122.888 120.570 -0.016 0.000 2.306 99 I HA 0.201 4.372 4.170 0.002 0.000 0.288 99 I C -1.449 174.812 176.117 0.241 0.000 1.036 99 I CA -2.670 58.706 61.300 0.127 0.000 1.221 99 I CB 0.670 38.862 38.000 0.321 0.000 1.385 99 I HN -0.009 nan 8.210 nan 0.000 0.472 100 P HA 0.132 nan 4.420 nan 0.000 0.269 100 P C 1.165 178.495 177.300 0.049 0.000 1.215 100 P CA -0.340 62.746 63.100 -0.023 0.000 0.780 100 P CB 1.547 33.027 31.700 -0.367 0.000 0.898 101 I N 1.021 121.644 120.570 0.087 0.000 2.335 101 I HA -0.233 3.939 4.170 0.002 0.000 0.251 101 I C 2.221 178.265 176.117 -0.121 0.000 1.129 101 I CA 1.739 63.005 61.300 -0.056 0.000 1.402 101 I CB -1.349 36.581 38.000 -0.117 0.000 1.069 101 I HN 0.449 nan 8.210 nan 0.000 0.424 102 K N 0.925 121.222 120.400 -0.172 0.000 2.103 102 K HA -0.209 4.112 4.320 0.002 0.000 0.207 102 K C 2.071 178.290 176.600 -0.636 0.000 1.048 102 K CA 1.582 57.649 56.287 -0.367 0.000 0.930 102 K CB -0.372 31.962 32.500 -0.276 0.000 0.716 102 K HN 0.158 nan 8.250 nan 0.000 0.444 103 Y N 0.521 120.541 120.300 -0.467 0.000 2.293 103 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 103 Y C 1.875 177.732 175.900 -0.070 0.000 1.137 103 Y CA 0.619 58.581 58.100 -0.230 0.000 1.202 103 Y CB -0.468 38.067 38.460 0.125 0.000 0.990 103 Y HN 0.002 nan 8.280 nan 0.000 0.537 104 L N -0.335 120.953 121.223 0.108 0.000 2.141 104 L HA -0.169 4.172 4.340 0.002 0.000 0.209 104 L C 2.415 179.335 176.870 0.084 0.000 1.094 104 L CA 1.429 56.347 54.840 0.131 0.000 0.763 104 L CB -0.405 41.683 42.059 0.048 0.000 0.908 104 L HN 0.225 nan 8.230 nan 0.000 0.437 105 E N 0.345 120.509 120.200 -0.061 0.000 2.106 105 E HA -0.198 4.153 4.350 0.002 0.000 0.192 105 E C 2.209 178.859 176.600 0.082 0.000 0.984 105 E CA 1.063 57.444 56.400 -0.032 0.000 0.806 105 E CB 0.060 29.682 29.700 -0.131 0.000 0.750 105 E HN 0.296 nan 8.360 nan 0.000 0.458 106 F N 1.109 121.052 119.950 -0.012 0.000 2.102 106 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 106 F C 2.400 178.209 175.800 0.016 0.000 1.105 106 F CA 0.715 58.633 58.000 -0.137 0.000 1.239 106 F CB -0.840 37.890 39.000 -0.449 0.000 0.991 106 F HN 0.103 nan 8.300 nan 0.000 0.474 107 I N -0.920 119.809 120.570 0.264 0.000 2.493 107 I HA -0.251 3.920 4.170 0.002 0.000 0.254 107 I C 2.192 178.410 176.117 0.170 0.000 1.160 107 I CA 0.852 62.273 61.300 0.201 0.000 1.445 107 I CB -0.186 37.939 38.000 0.210 0.000 1.086 107 I HN 0.011 nan 8.210 nan 0.000 0.433 108 S N 0.549 116.353 115.700 0.173 0.000 2.368 108 S HA -0.186 4.286 4.470 0.002 0.000 0.224 108 S C 1.705 176.407 174.600 0.169 0.000 1.029 108 S CA 1.318 59.609 58.200 0.153 0.000 0.988 108 S CB -0.218 63.071 63.200 0.148 0.000 0.838 108 S HN 0.527 nan 8.310 nan 0.000 0.462 109 E N 1.338 121.651 120.200 0.188 0.000 2.106 109 E HA -0.077 4.275 4.350 0.002 0.000 0.192 109 E C 2.346 179.064 176.600 0.196 0.000 0.984 109 E CA 0.962 57.481 56.400 0.198 0.000 0.806 109 E CB -0.237 29.595 29.700 0.220 0.000 0.750 109 E HN 0.508 nan 8.360 nan 0.000 0.458 110 A N 1.274 124.196 122.820 0.171 0.000 1.898 110 A HA -0.158 4.164 4.320 0.002 0.000 0.216 110 A C 2.175 179.851 177.584 0.153 0.000 1.181 110 A CA 0.987 53.103 52.037 0.131 0.000 0.620 110 A CB -0.536 18.511 19.000 0.077 0.000 0.819 110 A HN 0.118 nan 8.150 nan 0.000 0.442 111 I N -0.305 120.355 120.570 0.151 0.000 2.179 111 I HA -0.269 3.903 4.170 0.002 0.000 0.242 111 I C 2.294 178.507 176.117 0.160 0.000 1.088 111 I CA 1.436 62.828 61.300 0.154 0.000 1.357 111 I CB -0.322 37.777 38.000 0.165 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N -0.113 120.587 120.570 0.216 0.000 2.226 112 I HA -0.342 3.830 4.170 0.002 0.000 0.245 112 I C 2.636 178.929 176.117 0.294 0.000 1.100 112 I CA 1.571 63.054 61.300 0.306 0.000 1.374 112 I CB -0.578 37.632 38.000 0.349 0.000 1.057 112 I HN 0.297 nan 8.210 nan 0.000 0.413 113 H N 0.574 119.739 119.070 0.159 0.000 2.321 113 H HA -0.143 4.413 4.556 0.000 0.000 0.300 113 H C 2.176 177.565 175.328 0.102 0.000 1.087 113 H CA 2.033 58.158 56.048 0.128 0.000 1.319 113 H CB 0.008 29.815 29.762 0.076 0.000 1.379 113 H HN 0.029 nan 8.280 nan 0.000 0.501 114 V N 0.635 120.642 119.914 0.155 0.000 2.427 114 V HA -0.227 3.895 4.120 0.002 0.000 0.248 114 V C 2.606 178.651 176.094 -0.082 0.000 1.051 114 V CA 1.660 63.978 62.300 0.030 0.000 1.048 114 V CB -0.539 31.308 31.823 0.040 0.000 0.666 114 V HN 0.432 nan 8.190 nan 0.000 0.456 115 L N -0.519 120.632 121.223 -0.121 0.000 2.083 115 L HA -0.212 4.129 4.340 0.002 0.000 0.209 115 L C 2.557 179.240 176.870 -0.312 0.000 1.083 115 L CA 2.023 56.652 54.840 -0.351 0.000 0.752 115 L CB -0.748 40.745 42.059 -0.943 0.000 0.899 115 L HN 0.466 nan 8.230 nan 0.000 0.433 116 H N -0.352 118.644 119.070 -0.125 0.000 2.357 116 H HA -0.116 4.443 4.556 0.005 0.000 0.301 116 H C 2.405 177.702 175.328 -0.051 0.000 1.082 116 H CA 1.827 57.960 56.048 0.141 0.000 1.342 116 H CB 0.214 30.074 29.762 0.164 0.000 1.389 116 H HN 0.128 nan 8.280 nan 0.000 0.511 117 S N -0.017 115.614 115.700 -0.116 0.000 2.368 117 S HA -0.082 4.389 4.470 0.002 0.000 0.224 117 S C 2.020 176.462 174.600 -0.264 0.000 1.029 117 S CA 1.361 59.452 58.200 -0.182 0.000 0.988 117 S CB -0.044 63.061 63.200 -0.157 0.000 0.838 117 S HN 0.463 nan 8.310 nan 0.000 0.462 118 R N -0.036 120.236 120.500 -0.379 0.000 2.173 118 R HA 0.126 4.467 4.340 0.002 0.000 0.208 118 R C 0.092 175.918 176.300 -0.790 0.000 1.035 118 R CA 0.719 56.439 56.100 -0.634 0.000 1.004 118 R CB 0.151 29.921 30.300 -0.884 0.000 0.917 118 R HN 0.426 nan 8.270 nan 0.000 0.462 119 H N -0.272 118.735 119.070 -0.106 0.000 2.616 119 H HA 0.169 4.726 4.556 0.001 0.000 0.229 119 H C -2.035 173.288 175.328 -0.007 0.000 1.418 119 H CA -1.778 54.235 56.048 -0.058 0.000 1.248 119 H CB 0.924 30.649 29.762 -0.062 0.000 1.822 119 H HN 0.063 nan 8.280 nan 0.000 0.522 120 P HA -0.132 nan 4.420 nan 0.000 0.216 120 P C 1.735 179.064 177.300 0.049 0.000 1.150 120 P CA 1.346 64.401 63.100 -0.074 0.000 0.837 120 P CB 0.020 31.597 31.700 -0.204 0.000 0.786 121 G N -0.180 108.658 108.800 0.065 0.000 2.471 121 G HA2 -0.150 3.811 3.960 0.002 0.000 0.219 121 G HA3 -0.150 3.811 3.960 0.002 0.000 0.219 121 G C 1.056 176.034 174.900 0.130 0.000 1.125 121 G CA 0.584 45.732 45.100 0.080 0.000 0.775 121 G HN 0.244 nan 8.290 nan 0.000 0.548 122 D N -1.090 119.427 120.400 0.195 0.000 2.501 122 D HA 0.162 4.803 4.640 0.002 0.000 0.224 122 D C -0.679 175.843 176.300 0.369 0.000 1.202 122 D CA -0.336 53.821 54.000 0.262 0.000 0.829 122 D CB 0.594 41.547 40.800 0.257 0.000 1.023 122 D HN 0.213 nan 8.370 nan 0.000 0.499 123 F N 1.274 121.282 119.950 0.096 0.000 2.576 123 F HA 0.357 4.887 4.527 0.005 0.000 0.365 123 F C 0.703 176.564 175.800 0.101 0.000 1.506 123 F CA -0.774 57.290 58.000 0.107 0.000 1.113 123 F CB 0.554 39.629 39.000 0.125 0.000 1.293 123 F HN -0.203 nan 8.300 nan 0.000 0.540 124 G N 0.408 109.213 108.800 0.007 0.000 2.553 124 G HA2 0.389 4.351 3.960 0.002 0.000 0.278 124 G HA3 0.389 4.351 3.960 0.002 0.000 0.278 124 G C 1.107 175.919 174.900 -0.147 0.000 1.349 124 G CA -0.011 45.069 45.100 -0.033 0.000 1.037 124 G HN 0.466 nan 8.290 nan 0.000 0.508 125 A N -0.508 122.254 122.820 -0.096 0.000 1.917 125 A HA -0.124 4.197 4.320 0.002 0.000 0.219 125 A C 2.015 179.514 177.584 -0.141 0.000 1.182 125 A CA 2.380 54.345 52.037 -0.120 0.000 0.633 125 A CB -0.588 18.372 19.000 -0.068 0.000 0.819 125 A HN 0.561 nan 8.150 nan 0.000 0.448 126 D N 0.056 120.394 120.400 -0.103 0.000 2.097 126 D HA -0.080 4.561 4.640 0.002 0.000 0.195 126 D C 2.252 178.485 176.300 -0.111 0.000 0.989 126 D CA 1.664 55.611 54.000 -0.088 0.000 0.827 126 D CB -0.570 40.198 40.800 -0.055 0.000 0.966 126 D HN 0.450 nan 8.370 nan 0.000 0.456 127 A N 0.832 123.578 122.820 -0.124 0.000 1.930 127 A HA -0.221 4.100 4.320 0.002 0.000 0.217 127 A C 2.159 179.565 177.584 -0.297 0.000 1.175 127 A CA 1.700 53.678 52.037 -0.098 0.000 0.627 127 A CB -0.678 18.345 19.000 0.039 0.000 0.815 127 A HN 0.243 nan 8.150 nan 0.000 0.443 128 Q N -0.564 118.847 119.800 -0.648 0.000 2.084 128 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 128 Q C 2.055 177.905 176.000 -0.250 0.000 0.978 128 Q CA 1.674 57.020 55.803 -0.763 0.000 0.844 128 Q CB -0.515 27.825 28.738 -0.664 0.000 0.898 128 Q HN 0.570 nan 8.270 nan 0.000 0.426 129 G N 0.203 108.893 108.800 -0.183 0.000 2.418 129 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 129 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 129 G C 1.445 176.289 174.900 -0.092 0.000 1.158 129 G CA 0.848 45.884 45.100 -0.107 0.000 0.771 129 G HN 0.496 nan 8.290 nan 0.000 0.545 130 A N 0.300 123.062 122.820 -0.097 0.000 1.902 130 A HA 0.018 4.339 4.320 0.002 0.000 0.217 130 A C 2.310 179.847 177.584 -0.079 0.000 1.181 130 A CA 2.216 54.187 52.037 -0.111 0.000 0.623 130 A CB -0.358 18.591 19.000 -0.084 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 M N 0.521 120.143 119.600 0.037 0.000 2.175 131 M HA -0.109 4.372 4.480 0.002 0.000 0.264 131 M C 1.666 178.012 176.300 0.077 0.000 1.063 131 M CA 2.105 57.485 55.300 0.133 0.000 1.119 131 M CB -0.828 32.010 32.600 0.397 0.000 1.377 131 M HN 0.509 nan 8.290 nan 0.000 0.415 132 N N 0.037 118.768 118.700 0.053 0.000 2.084 132 N HA -0.170 4.572 4.740 0.002 0.000 0.190 132 N C 1.493 177.002 175.510 -0.001 0.000 1.030 132 N CA 1.848 54.923 53.050 0.041 0.000 0.849 132 N CB -0.098 38.400 38.487 0.020 0.000 1.012 132 N HN 0.443 nan 8.380 nan 0.000 0.423 133 K N -0.218 120.147 120.400 -0.059 0.000 2.063 133 K HA -0.075 4.246 4.320 0.002 0.000 0.208 133 K C 2.051 178.584 176.600 -0.112 0.000 1.048 133 K CA 1.306 57.531 56.287 -0.103 0.000 0.928 133 K CB -0.287 32.106 32.500 -0.179 0.000 0.713 133 K HN 0.291 nan 8.250 nan 0.000 0.442 134 A N 1.409 124.137 122.820 -0.153 0.000 1.902 134 A HA -0.118 4.203 4.320 0.002 0.000 0.217 134 A C 2.097 179.725 177.584 0.073 0.000 1.181 134 A CA 1.241 53.221 52.037 -0.096 0.000 0.623 134 A CB -0.557 18.395 19.000 -0.081 0.000 0.818 134 A HN 0.162 nan 8.150 nan 0.000 0.443 135 L N -0.937 120.320 121.223 0.058 0.000 2.217 135 L HA -0.122 4.219 4.340 0.002 0.000 0.211 135 L C 2.460 179.432 176.870 0.171 0.000 1.107 135 L CA 1.079 55.987 54.840 0.115 0.000 0.783 135 L CB -0.515 41.595 42.059 0.085 0.000 0.919 135 L HN 0.472 nan 8.230 nan 0.000 0.442 136 E N 0.182 120.438 120.200 0.093 0.000 2.072 136 E HA -0.234 4.118 4.350 0.002 0.000 0.191 136 E C 2.101 178.743 176.600 0.071 0.000 0.985 136 E CA 0.890 57.328 56.400 0.062 0.000 0.801 136 E CB -0.072 29.641 29.700 0.021 0.000 0.750 136 E HN 0.238 nan 8.360 nan 0.000 0.452 137 L N 0.766 122.051 121.223 0.103 0.000 2.017 137 L HA -0.171 4.171 4.340 0.002 0.000 0.208 137 L C 2.135 179.128 176.870 0.204 0.000 1.073 137 L CA 1.544 56.474 54.840 0.150 0.000 0.745 137 L CB -0.581 41.601 42.059 0.206 0.000 0.894 137 L HN 0.084 nan 8.230 nan 0.000 0.432 138 F N 0.503 120.487 119.950 0.057 0.000 2.091 138 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 138 F C 2.546 178.282 175.800 -0.107 0.000 1.103 138 F CA 1.919 59.877 58.000 -0.070 0.000 1.228 138 F CB -0.380 38.567 39.000 -0.089 0.000 0.984 138 F HN 0.026 nan 8.300 nan 0.000 0.477 139 R N 0.330 120.737 120.500 -0.155 0.000 2.073 139 R HA -0.173 4.168 4.340 0.002 0.000 0.234 139 R C 2.406 178.543 176.300 -0.271 0.000 1.134 139 R CA 1.662 57.582 56.100 -0.301 0.000 0.952 139 R CB -0.582 29.654 30.300 -0.106 0.000 0.850 139 R HN 0.317 nan 8.270 nan 0.000 0.433 140 K N 0.848 121.168 120.400 -0.133 0.000 2.032 140 K HA -0.186 4.135 4.320 0.002 0.000 0.209 140 K C 1.386 177.916 176.600 -0.118 0.000 1.048 140 K CA 2.022 58.250 56.287 -0.099 0.000 0.927 140 K CB 0.009 32.490 32.500 -0.032 0.000 0.712 140 K HN 0.034 nan 8.250 nan 0.000 0.441 141 D N 0.541 120.881 120.400 -0.101 0.000 2.144 141 D HA -0.111 4.530 4.640 0.002 0.000 0.200 141 D C 1.909 178.092 176.300 -0.194 0.000 0.978 141 D CA 0.964 54.916 54.000 -0.079 0.000 0.833 141 D CB -0.053 40.779 40.800 0.053 0.000 0.961 141 D HN 0.308 nan 8.370 nan 0.000 0.470 142 I N 1.010 121.350 120.570 -0.384 0.000 2.252 142 I HA -0.214 3.957 4.170 0.002 0.000 0.245 142 I C 2.422 178.216 176.117 -0.538 0.000 1.102 142 I CA 0.790 61.780 61.300 -0.516 0.000 1.385 142 I CB -0.178 37.338 38.000 -0.806 0.000 1.064 142 I HN -0.080 nan 8.210 nan 0.000 0.414 143 A N 0.881 123.425 122.820 -0.460 0.000 1.940 143 A HA -0.197 4.125 4.320 0.002 0.000 0.219 143 A C 2.544 180.071 177.584 -0.095 0.000 1.176 143 A CA 1.900 53.754 52.037 -0.305 0.000 0.631 143 A CB -0.762 18.117 19.000 -0.201 0.000 0.814 143 A HN 0.439 nan 8.150 nan 0.000 0.446 144 A N -0.260 122.510 122.820 -0.083 0.000 1.933 144 A HA -0.162 4.159 4.320 0.002 0.000 0.218 144 A C 2.106 179.706 177.584 0.027 0.000 1.175 144 A CA 1.823 53.850 52.037 -0.017 0.000 0.628 144 A CB -0.379 18.611 19.000 -0.018 0.000 0.814 144 A HN 0.561 nan 8.150 nan 0.000 0.444 145 K N -1.717 118.701 120.400 0.029 0.000 2.155 145 K HA -0.054 4.268 4.320 0.002 0.000 0.203 145 K C 1.816 178.545 176.600 0.214 0.000 1.052 145 K CA 1.106 57.449 56.287 0.093 0.000 0.948 145 K CB -0.253 32.291 32.500 0.073 0.000 0.728 145 K HN 0.508 nan 8.250 nan 0.000 0.448 146 Y N 1.750 122.059 120.300 0.016 0.000 2.145 146 Y HA -0.172 4.380 4.550 0.003 0.000 0.286 146 Y C 2.300 178.231 175.900 0.052 0.000 1.145 146 Y CA 0.881 59.027 58.100 0.077 0.000 1.148 146 Y CB -0.469 38.051 38.460 0.101 0.000 0.981 146 Y HN -0.033 nan 8.280 nan 0.000 0.507 147 K N 0.502 121.014 120.400 0.186 0.000 2.097 147 K HA -0.242 4.079 4.320 0.002 0.000 0.206 147 K C 2.144 178.783 176.600 0.065 0.000 1.049 147 K CA 1.649 57.988 56.287 0.087 0.000 0.933 147 K CB -0.132 32.397 32.500 0.048 0.000 0.717 147 K HN 0.397 nan 8.250 nan 0.000 0.442 148 E N 0.567 120.810 120.200 0.070 0.000 2.051 148 E HA -0.199 4.152 4.350 0.002 0.000 0.192 148 E C 1.892 178.518 176.600 0.043 0.000 0.991 148 E CA 1.198 57.627 56.400 0.048 0.000 0.799 148 E CB -0.035 29.693 29.700 0.047 0.000 0.748 148 E HN 0.335 nan 8.360 nan 0.000 0.449 149 L N -0.687 120.569 121.223 0.056 0.000 2.395 149 L HA 0.083 4.425 4.340 0.002 0.000 0.218 149 L C 1.508 178.397 176.870 0.033 0.000 1.130 149 L CA 0.589 55.449 54.840 0.033 0.000 0.826 149 L CB -0.008 42.061 42.059 0.018 0.000 0.941 149 L HN 0.502 nan 8.230 nan 0.000 0.451 150 G N -1.114 107.715 108.800 0.047 0.000 2.132 150 G HA2 -0.332 3.629 3.960 0.002 0.000 0.228 150 G HA3 -0.332 3.629 3.960 0.002 0.000 0.228 150 G C -0.059 174.865 174.900 0.040 0.000 1.000 150 G CA -0.012 45.106 45.100 0.030 0.000 0.693 150 G HN 0.248 nan 8.290 nan 0.000 0.515 151 Y N 0.000 120.242 120.300 -0.097 0.000 2.660 151 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 151 Y CA 0.000 57.995 58.100 -0.175 0.000 1.940 151 Y CB 0.000 38.227 38.460 -0.389 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758