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 2mya_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 YQG 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 0.000 176.062 176.094 -0.054 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.844 31.823 0.036 0.000 1.184 2 L N 3.552 124.689 121.223 -0.144 0.000 2.461 2 L HA 0.577 4.918 4.340 0.003 0.000 0.272 2 L C 1.358 178.147 176.870 -0.135 0.000 1.197 2 L CA 1.313 55.947 54.840 -0.344 0.000 0.836 2 L CB 1.021 42.452 42.059 -1.047 0.000 1.105 2 L HN 1.137 nan 8.230 nan 0.000 0.477 3 S N 0.789 116.424 115.700 -0.109 0.000 2.617 3 S HA 0.117 4.589 4.470 0.003 0.000 0.259 3 S C 0.975 175.638 174.600 0.105 0.000 1.301 3 S CA -0.273 57.934 58.200 0.012 0.000 0.984 3 S CB 0.658 63.856 63.200 -0.004 0.000 0.954 3 S HN 0.625 nan 8.310 nan 0.000 0.572 4 E N 0.982 121.273 120.200 0.153 0.000 2.106 4 E HA 0.046 4.398 4.350 0.003 0.000 0.192 4 E C 2.107 178.802 176.600 0.158 0.000 0.984 4 E CA 1.665 58.190 56.400 0.207 0.000 0.806 4 E CB -1.152 28.629 29.700 0.134 0.000 0.750 4 E HN 0.831 nan 8.360 nan 0.000 0.458 5 G N 0.210 109.057 108.800 0.079 0.000 2.418 5 G HA2 -0.301 3.660 3.960 0.003 0.000 0.217 5 G HA3 -0.301 3.660 3.960 0.003 0.000 0.217 5 G C 1.447 176.366 174.900 0.031 0.000 1.158 5 G CA 0.915 46.044 45.100 0.049 0.000 0.771 5 G HN 0.319 nan 8.290 nan 0.000 0.545 6 E N -0.442 119.741 120.200 -0.028 0.000 2.077 6 E HA -0.132 4.220 4.350 0.003 0.000 0.193 6 E C 2.175 178.717 176.600 -0.097 0.000 0.989 6 E CA 0.852 57.181 56.400 -0.119 0.000 0.800 6 E CB -0.218 29.329 29.700 -0.256 0.000 0.746 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.092 122.406 121.300 0.023 0.000 2.342 7 W HA -0.207 4.458 4.660 0.009 0.000 0.297 7 W C 2.574 179.122 176.519 0.049 0.000 1.213 7 W CA 0.830 58.191 57.345 0.027 0.000 1.251 7 W CB -0.039 29.430 29.460 0.016 0.000 1.136 7 W HN 0.161 nan 8.180 nan 0.000 0.526 8 Q N 0.436 120.404 119.800 0.280 0.000 2.096 8 Q HA -0.208 4.134 4.340 0.003 0.000 0.204 8 Q C 2.096 178.217 176.000 0.201 0.000 0.982 8 Q CA 1.818 57.743 55.803 0.204 0.000 0.850 8 Q CB -0.466 28.351 28.738 0.132 0.000 0.901 8 Q HN 0.336 nan 8.270 nan 0.000 0.422 9 L N -0.893 120.420 121.223 0.150 0.000 2.093 9 L HA -0.176 4.165 4.340 0.003 0.000 0.208 9 L C 2.233 179.242 176.870 0.232 0.000 1.085 9 L CA 0.678 55.613 54.840 0.159 0.000 0.755 9 L CB -0.389 41.715 42.059 0.075 0.000 0.904 9 L HN 0.152 nan 8.230 nan 0.000 0.435 10 V N 0.184 120.226 119.914 0.213 0.000 2.261 10 V HA -0.304 3.817 4.120 0.003 0.000 0.246 10 V C 2.327 178.602 176.094 0.303 0.000 1.047 10 V CA 1.811 64.267 62.300 0.261 0.000 1.015 10 V CB -0.430 31.531 31.823 0.231 0.000 0.642 10 V HN 0.349 nan 8.190 nan 0.000 0.446 11 L N -0.703 120.694 121.223 0.291 0.000 2.201 11 L HA -0.167 4.174 4.340 0.003 0.000 0.212 11 L C 2.503 179.498 176.870 0.208 0.000 1.105 11 L CA 1.527 56.516 54.840 0.248 0.000 0.775 11 L CB -0.722 41.451 42.059 0.189 0.000 0.913 11 L HN 0.469 nan 8.230 nan 0.000 0.440 12 H N 0.140 119.301 119.070 0.151 0.000 2.326 12 H HA -0.133 4.424 4.556 0.002 0.000 0.301 12 H C 2.077 177.446 175.328 0.069 0.000 1.081 12 H CA 1.995 58.101 56.048 0.096 0.000 1.334 12 H CB 0.099 29.912 29.762 0.085 0.000 1.385 12 H HN 0.156 nan 8.280 nan 0.000 0.504 13 V N -2.059 117.916 119.914 0.101 0.000 2.548 13 V HA -0.161 3.960 4.120 0.003 0.000 0.249 13 V C 2.364 178.396 176.094 -0.103 0.000 1.055 13 V CA 1.485 63.774 62.300 -0.018 0.000 1.065 13 V CB -1.063 30.859 31.823 0.165 0.000 0.681 13 V HN 0.558 nan 8.190 nan 0.000 0.462 14 W N 1.445 122.680 121.300 -0.109 0.000 2.364 14 W HA -0.159 4.502 4.660 0.001 0.000 0.281 14 W C 2.414 178.814 176.519 -0.198 0.000 1.219 14 W CA 2.218 59.479 57.345 -0.141 0.000 1.220 14 W CB -0.113 29.307 29.460 -0.066 0.000 1.127 14 W HN 0.439 nan 8.180 nan 0.000 0.556 15 A N 0.601 123.353 122.820 -0.114 0.000 2.015 15 A HA -0.193 4.129 4.320 0.003 0.000 0.219 15 A C 2.002 179.391 177.584 -0.325 0.000 1.163 15 A CA 1.393 53.318 52.037 -0.186 0.000 0.646 15 A CB -0.467 18.436 19.000 -0.162 0.000 0.806 15 A HN 0.122 nan 8.150 nan 0.000 0.448 16 K N -0.267 119.864 120.400 -0.448 0.000 2.062 16 K HA 0.003 4.324 4.320 0.003 0.000 0.205 16 K C 1.904 178.151 176.600 -0.587 0.000 1.051 16 K CA 1.163 57.125 56.287 -0.541 0.000 0.941 16 K CB -0.971 31.013 32.500 -0.859 0.000 0.719 16 K HN 0.314 nan 8.250 nan 0.000 0.440 17 V N 2.583 122.015 119.914 -0.804 0.000 2.453 17 V HA -0.220 3.902 4.120 0.003 0.000 0.252 17 V C 1.892 177.447 176.094 -0.899 0.000 1.068 17 V CA 1.766 63.350 62.300 -1.192 0.000 1.070 17 V CB -0.548 30.319 31.823 -1.594 0.000 0.664 17 V HN 0.386 nan 8.190 nan 0.000 0.461 18 E N -0.023 119.778 120.200 -0.665 0.000 2.511 18 E HA 0.035 4.387 4.350 0.003 0.000 0.196 18 E C 1.907 178.365 176.600 -0.238 0.000 1.066 18 E CA 0.679 56.845 56.400 -0.391 0.000 0.871 18 E CB -0.089 29.456 29.700 -0.258 0.000 0.863 18 E HN 0.617 nan 8.360 nan 0.000 0.520 19 A N 1.393 124.076 122.820 -0.228 0.000 2.251 19 A HA -0.025 4.296 4.320 0.003 0.000 0.209 19 A C 0.567 178.111 177.584 -0.067 0.000 1.187 19 A CA 0.361 52.327 52.037 -0.118 0.000 0.823 19 A CB 0.389 19.334 19.000 -0.092 0.000 0.846 19 A HN 0.079 nan 8.150 nan 0.000 0.486 20 D N -1.735 118.611 120.400 -0.090 0.000 3.785 20 D HA 0.033 4.675 4.640 0.003 0.000 0.241 20 D C 0.526 176.823 176.300 -0.004 0.000 1.488 20 D CA -0.105 53.896 54.000 0.001 0.000 0.912 20 D CB -0.492 40.370 40.800 0.104 0.000 1.418 20 D HN -0.147 nan 8.370 nan 0.000 0.749 21 V N 0.796 120.645 119.914 -0.109 0.000 2.407 21 V HA -0.175 3.947 4.120 0.003 0.000 0.248 21 V C 2.610 178.681 176.094 -0.039 0.000 1.055 21 V CA 2.323 64.541 62.300 -0.137 0.000 1.049 21 V CB -0.582 31.171 31.823 -0.117 0.000 0.662 21 V HN 0.539 nan 8.190 nan 0.000 0.455 22 A N 0.549 123.360 122.820 -0.016 0.000 1.845 22 A HA -0.110 4.212 4.320 0.003 0.000 0.215 22 A C 2.465 180.046 177.584 -0.005 0.000 1.195 22 A CA 2.042 54.074 52.037 -0.009 0.000 0.616 22 A CB -1.384 17.611 19.000 -0.008 0.000 0.832 22 A HN 0.507 nan 8.150 nan 0.000 0.443 23 G N -1.272 107.533 108.800 0.008 0.000 2.446 23 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 23 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 23 G C 1.386 176.259 174.900 -0.046 0.000 1.168 23 G CA 1.430 46.510 45.100 -0.033 0.000 0.771 23 G HN 0.689 nan 8.290 nan 0.000 0.551 24 H N 0.214 119.215 119.070 -0.116 0.000 2.353 24 H HA 0.010 4.567 4.556 0.002 0.000 0.300 24 H C 2.836 178.093 175.328 -0.119 0.000 1.090 24 H CA 1.467 57.435 56.048 -0.132 0.000 1.327 24 H CB -0.469 29.186 29.762 -0.178 0.000 1.383 24 H HN 0.354 nan 8.280 nan 0.000 0.508 25 G N 0.152 108.965 108.800 0.022 0.000 2.421 25 G HA2 -0.274 3.688 3.960 0.003 0.000 0.216 25 G HA3 -0.274 3.688 3.960 0.003 0.000 0.216 25 G C 1.469 176.316 174.900 -0.087 0.000 1.171 25 G CA 0.711 45.788 45.100 -0.038 0.000 0.775 25 G HN 0.390 nan 8.290 nan 0.000 0.543 26 Q N 0.244 119.993 119.800 -0.084 0.000 1.998 26 Q HA -0.173 4.168 4.340 0.003 0.000 0.209 26 Q C 2.366 178.284 176.000 -0.135 0.000 1.002 26 Q CA 1.781 57.516 55.803 -0.114 0.000 0.858 26 Q CB -0.300 28.386 28.738 -0.087 0.000 0.932 26 Q HN 0.357 nan 8.270 nan 0.000 0.416 27 D N 0.465 120.796 120.400 -0.116 0.000 2.116 27 D HA -0.156 4.486 4.640 0.003 0.000 0.193 27 D C 1.933 178.162 176.300 -0.119 0.000 0.998 27 D CA 1.060 54.992 54.000 -0.114 0.000 0.836 27 D CB -0.366 40.361 40.800 -0.122 0.000 0.951 27 D HN 0.247 nan 8.370 nan 0.000 0.449 28 I N 0.458 120.965 120.570 -0.104 0.000 2.163 28 I HA -0.249 3.923 4.170 0.003 0.000 0.243 28 I C 2.449 178.437 176.117 -0.215 0.000 1.085 28 I CA 0.813 62.053 61.300 -0.100 0.000 1.347 28 I CB -0.198 37.777 38.000 -0.042 0.000 1.044 28 I HN 0.001 nan 8.210 nan 0.000 0.408 29 L N 0.249 121.284 121.223 -0.313 0.000 2.083 29 L HA -0.207 4.134 4.340 0.003 0.000 0.209 29 L C 2.508 178.891 176.870 -0.811 0.000 1.083 29 L CA 1.382 55.822 54.840 -0.667 0.000 0.752 29 L CB -0.431 41.243 42.059 -0.641 0.000 0.899 29 L HN 0.257 nan 8.230 nan 0.000 0.433 30 I N -0.069 120.269 120.570 -0.387 0.000 2.315 30 I HA -0.267 3.904 4.170 0.003 0.000 0.248 30 I C 2.785 178.819 176.117 -0.140 0.000 1.117 30 I CA 0.989 62.175 61.300 -0.189 0.000 1.404 30 I CB -0.238 37.695 38.000 -0.112 0.000 1.071 30 I HN 0.291 nan 8.210 nan 0.000 0.419 31 R N 1.727 122.130 120.500 -0.162 0.000 2.090 31 R HA -0.153 4.189 4.340 0.003 0.000 0.228 31 R C 2.125 178.369 176.300 -0.093 0.000 1.110 31 R CA 1.421 57.445 56.100 -0.126 0.000 0.973 31 R CB -0.907 29.317 30.300 -0.127 0.000 0.869 31 R HN 0.247 nan 8.270 nan 0.000 0.440 32 L N -0.231 120.913 121.223 -0.132 0.000 2.046 32 L HA 0.009 4.351 4.340 0.003 0.000 0.208 32 L C 1.617 178.553 176.870 0.110 0.000 1.077 32 L CA 1.742 56.566 54.840 -0.027 0.000 0.747 32 L CB -0.506 41.456 42.059 -0.162 0.000 0.896 32 L HN 0.152 nan 8.230 nan 0.000 0.432 33 F N 0.029 119.969 119.950 -0.017 0.000 2.293 33 F HA -0.020 4.509 4.527 0.003 0.000 0.297 33 F C 2.366 178.129 175.800 -0.061 0.000 1.089 33 F CA 0.832 58.813 58.000 -0.032 0.000 1.377 33 F CB -0.892 38.064 39.000 -0.073 0.000 1.051 33 F HN 0.100 nan 8.300 nan 0.000 0.511 34 K N -0.122 120.332 120.400 0.090 0.000 2.031 34 K HA -0.064 4.258 4.320 0.003 0.000 0.205 34 K C 2.165 178.707 176.600 -0.097 0.000 1.049 34 K CA 1.541 57.820 56.287 -0.013 0.000 0.939 34 K CB -0.336 32.139 32.500 -0.042 0.000 0.717 34 K HN 0.073 nan 8.250 nan 0.000 0.438 35 S N 0.166 115.773 115.700 -0.154 0.000 2.383 35 S HA -0.077 4.395 4.470 0.003 0.000 0.227 35 S C 0.544 174.734 174.600 -0.683 0.000 1.026 35 S CA 0.867 58.834 58.200 -0.388 0.000 0.981 35 S CB -0.116 62.851 63.200 -0.389 0.000 0.818 35 S HN 0.337 nan 8.310 nan 0.000 0.472 36 H N -0.131 118.835 119.070 -0.172 0.000 2.448 36 H HA 0.246 4.802 4.556 0.001 0.000 0.237 36 H C -2.410 172.868 175.328 -0.082 0.000 1.391 36 H CA -1.692 54.212 56.048 -0.239 0.000 1.477 36 H CB 0.933 30.394 29.762 -0.502 0.000 1.520 36 H HN 0.155 nan 8.280 nan 0.000 0.502 37 P HA -0.223 nan 4.420 nan 0.000 0.218 37 P C 1.800 179.122 177.300 0.037 0.000 1.146 37 P CA 1.179 64.290 63.100 0.020 0.000 0.813 37 P CB 0.370 32.062 31.700 -0.013 0.000 0.778 38 E N -0.003 120.227 120.200 0.050 0.000 2.265 38 E HA -0.179 4.173 4.350 0.003 0.000 0.196 38 E C 1.378 178.020 176.600 0.070 0.000 0.996 38 E CA 1.975 58.429 56.400 0.091 0.000 0.832 38 E CB -1.455 28.342 29.700 0.161 0.000 0.756 38 E HN 0.330 nan 8.360 nan 0.000 0.491 39 T N -0.573 113.981 114.554 0.001 0.000 2.904 39 T HA -0.091 4.261 4.350 0.003 0.000 0.267 39 T C 1.939 176.802 174.700 0.272 0.000 1.059 39 T CA 0.857 62.982 62.100 0.042 0.000 1.137 39 T CB -0.296 68.656 68.868 0.140 0.000 0.879 39 T HN 0.142 nan 8.240 nan 0.000 0.467 40 L N 1.174 122.456 121.223 0.098 0.000 2.217 40 L HA 0.153 4.495 4.340 0.003 0.000 0.211 40 L C 2.341 179.246 176.870 0.058 0.000 1.107 40 L CA 1.574 56.300 54.840 -0.189 0.000 0.783 40 L CB -0.875 40.920 42.059 -0.439 0.000 0.919 40 L HN 0.065 nan 8.230 nan 0.000 0.442 41 E N 0.054 120.300 120.200 0.078 0.000 2.267 41 E HA -0.175 4.177 4.350 0.003 0.000 0.197 41 E C 1.872 178.529 176.600 0.095 0.000 0.998 41 E CA 0.595 57.045 56.400 0.083 0.000 0.830 41 E CB -0.088 29.664 29.700 0.087 0.000 0.751 41 E HN 0.433 nan 8.360 nan 0.000 0.491 42 K N -0.187 120.280 120.400 0.112 0.000 2.432 42 K HA -0.003 4.319 4.320 0.003 0.000 0.196 42 K C 0.088 176.544 176.600 -0.241 0.000 1.038 42 K CA 0.158 56.414 56.287 -0.052 0.000 0.986 42 K CB -0.068 32.382 32.500 -0.083 0.000 0.782 42 K HN 0.063 nan 8.250 nan 0.000 0.485 43 F N 1.569 121.527 119.950 0.014 0.000 2.313 43 F HA 0.164 4.692 4.527 0.002 0.000 0.369 43 F C 1.112 176.850 175.800 -0.103 0.000 1.109 43 F CA -0.823 57.137 58.000 -0.067 0.000 1.132 43 F CB 1.020 40.017 39.000 -0.004 0.000 1.291 43 F HN -0.148 nan 8.300 nan 0.000 0.496 44 D N 1.685 122.092 120.400 0.012 0.000 2.190 44 D HA -0.202 4.439 4.640 0.003 0.000 0.200 44 D C 2.265 178.542 176.300 -0.038 0.000 0.992 44 D CA 1.152 55.147 54.000 -0.008 0.000 0.854 44 D CB -0.041 40.739 40.800 -0.035 0.000 0.936 44 D HN 0.537 nan 8.370 nan 0.000 0.462 45 R N 0.003 120.401 120.500 -0.171 0.000 2.276 45 R HA -0.047 4.294 4.340 0.003 0.000 0.203 45 R C 0.842 176.962 176.300 -0.300 0.000 1.017 45 R CA 0.738 56.639 56.100 -0.330 0.000 1.010 45 R CB -0.118 29.845 30.300 -0.562 0.000 0.900 45 R HN 0.111 nan 8.270 nan 0.000 0.469 46 F N 0.416 120.442 119.950 0.127 0.000 2.728 46 F HA 0.408 4.937 4.527 0.003 0.000 0.314 46 F C 1.605 177.337 175.800 -0.115 0.000 1.094 46 F CA -0.805 57.186 58.000 -0.015 0.000 1.217 46 F CB 0.198 39.054 39.000 -0.241 0.000 1.056 46 F HN -0.194 nan 8.300 nan 0.000 0.577 47 K N 0.685 121.167 120.400 0.137 0.000 2.228 47 K HA -0.220 4.102 4.320 0.003 0.000 0.205 47 K C 1.770 178.386 176.600 0.026 0.000 1.045 47 K CA 1.745 58.068 56.287 0.059 0.000 0.931 47 K CB -0.468 32.080 32.500 0.080 0.000 0.727 47 K HN 0.488 nan 8.250 nan 0.000 0.458 48 H N -0.343 118.738 119.070 0.017 0.000 2.547 48 H HA 0.090 4.648 4.556 0.003 0.000 0.266 48 H C 0.345 175.681 175.328 0.014 0.000 0.988 48 H CA -0.037 56.019 56.048 0.014 0.000 1.147 48 H CB -0.588 29.184 29.762 0.017 0.000 1.365 48 H HN 0.026 nan 8.280 nan 0.000 0.589 49 L N 2.055 122.936 121.223 -0.569 0.000 2.325 49 L HA 0.160 4.502 4.340 0.003 0.000 0.284 49 L C 1.124 177.884 176.870 -0.183 0.000 1.089 49 L CA -0.143 54.465 54.840 -0.387 0.000 0.836 49 L CB 1.163 43.020 42.059 -0.338 0.000 1.184 49 L HN 0.076 nan 8.230 nan 0.000 0.444 50 K N 0.810 121.141 120.400 -0.115 0.000 2.244 50 K HA 0.086 4.408 4.320 0.003 0.000 0.200 50 K C 0.789 177.359 176.600 -0.051 0.000 1.052 50 K CA 0.492 56.738 56.287 -0.067 0.000 0.980 50 K CB 0.495 32.971 32.500 -0.040 0.000 0.838 50 K HN 0.719 nan 8.250 nan 0.000 0.481 51 T N -1.919 112.606 114.554 -0.047 0.000 2.948 51 T HA 0.185 4.537 4.350 0.003 0.000 0.285 51 T C 0.984 175.663 174.700 -0.035 0.000 1.019 51 T CA -0.828 61.251 62.100 -0.035 0.000 1.013 51 T CB 2.309 71.161 68.868 -0.027 0.000 1.117 51 T HN 0.093 nan 8.240 nan 0.000 0.533 52 E N 0.481 120.663 120.200 -0.029 0.000 2.077 52 E HA -0.142 4.210 4.350 0.003 0.000 0.193 52 E C 2.263 178.844 176.600 -0.030 0.000 0.989 52 E CA 1.287 57.670 56.400 -0.028 0.000 0.800 52 E CB -0.578 29.104 29.700 -0.030 0.000 0.746 52 E HN 0.774 nan 8.360 nan 0.000 0.452 53 A N 1.174 123.978 122.820 -0.027 0.000 1.883 53 A HA -0.278 4.043 4.320 0.003 0.000 0.217 53 A C 1.968 179.539 177.584 -0.022 0.000 1.186 53 A CA 1.917 53.940 52.037 -0.023 0.000 0.624 53 A CB -0.689 18.300 19.000 -0.018 0.000 0.822 53 A HN 0.385 nan 8.150 nan 0.000 0.444 54 E N -0.566 119.620 120.200 -0.025 0.000 2.070 54 E HA -0.247 4.104 4.350 0.003 0.000 0.197 54 E C 2.160 178.739 176.600 -0.035 0.000 1.004 54 E CA 1.834 58.218 56.400 -0.026 0.000 0.805 54 E CB -0.354 29.320 29.700 -0.043 0.000 0.744 54 E HN 0.718 nan 8.360 nan 0.000 0.451 55 M N 0.547 120.118 119.600 -0.048 0.000 2.117 55 M HA -0.169 4.312 4.480 0.003 0.000 0.262 55 M C 2.152 178.422 176.300 -0.050 0.000 1.065 55 M CA 1.447 56.713 55.300 -0.055 0.000 1.114 55 M CB -0.337 32.242 32.600 -0.036 0.000 1.361 55 M HN -0.068 nan 8.290 nan 0.000 0.408 56 K N 0.543 120.918 120.400 -0.042 0.000 2.211 56 K HA -0.076 4.246 4.320 0.003 0.000 0.204 56 K C 1.737 178.322 176.600 -0.026 0.000 1.047 56 K CA 1.307 57.570 56.287 -0.040 0.000 0.935 56 K CB -0.177 32.301 32.500 -0.037 0.000 0.728 56 K HN 0.337 nan 8.250 nan 0.000 0.452 57 A N 0.760 123.571 122.820 -0.013 0.000 2.275 57 A HA 0.040 4.361 4.320 0.003 0.000 0.212 57 A C 0.707 178.304 177.584 0.020 0.000 1.201 57 A CA -0.111 51.927 52.037 0.003 0.000 0.843 57 A CB 0.256 19.260 19.000 0.007 0.000 0.873 57 A HN 0.105 nan 8.150 nan 0.000 0.492 58 S N -0.046 115.666 115.700 0.020 0.000 2.411 58 S HA 0.278 4.750 4.470 0.003 0.000 0.294 58 S C 0.844 175.479 174.600 0.058 0.000 1.115 58 S CA -0.273 57.963 58.200 0.060 0.000 1.071 58 S CB 0.966 64.208 63.200 0.070 0.000 0.967 58 S HN 0.406 nan 8.310 nan 0.000 0.488 59 E N 3.947 124.190 120.200 0.071 0.000 2.150 59 E HA -0.118 4.233 4.350 0.003 0.000 0.193 59 E C 1.246 177.909 176.600 0.105 0.000 0.985 59 E CA 1.716 58.157 56.400 0.068 0.000 0.814 59 E CB -0.138 29.598 29.700 0.059 0.000 0.752 59 E HN 0.844 nan 8.360 nan 0.000 0.466 60 D N -0.883 119.613 120.400 0.161 0.000 2.084 60 D HA -0.159 4.483 4.640 0.003 0.000 0.194 60 D C 1.825 178.325 176.300 0.333 0.000 0.990 60 D CA 1.030 55.180 54.000 0.250 0.000 0.826 60 D CB -0.219 40.759 40.800 0.296 0.000 0.971 60 D HN 0.235 nan 8.370 nan 0.000 0.453 61 L N 1.257 122.627 121.223 0.246 0.000 2.043 61 L HA -0.160 4.182 4.340 0.003 0.000 0.212 61 L C 2.078 178.921 176.870 -0.045 0.000 1.075 61 L CA 1.943 56.677 54.840 -0.176 0.000 0.752 61 L CB -0.783 41.005 42.059 -0.451 0.000 0.891 61 L HN 0.005 nan 8.230 nan 0.000 0.432 62 K N -0.668 119.729 120.400 -0.005 0.000 2.147 62 K HA -0.221 4.101 4.320 0.003 0.000 0.205 62 K C 2.162 178.785 176.600 0.040 0.000 1.049 62 K CA 1.477 57.761 56.287 -0.004 0.000 0.936 62 K CB -0.035 32.465 32.500 -0.001 0.000 0.722 62 K HN 0.321 nan 8.250 nan 0.000 0.446 63 K N -0.840 119.619 120.400 0.099 0.000 2.148 63 K HA -0.162 4.160 4.320 0.003 0.000 0.204 63 K C 1.963 178.647 176.600 0.140 0.000 1.050 63 K CA 1.328 57.683 56.287 0.114 0.000 0.942 63 K CB -0.113 32.474 32.500 0.145 0.000 0.724 63 K HN 0.233 nan 8.250 nan 0.000 0.446 64 H N -0.501 118.647 119.070 0.131 0.000 2.512 64 H HA 0.070 4.628 4.556 0.002 0.000 0.279 64 H C 1.734 177.118 175.328 0.093 0.000 0.999 64 H CA 1.196 57.345 56.048 0.169 0.000 1.283 64 H CB -0.002 29.964 29.762 0.340 0.000 1.421 64 H HN 0.228 nan 8.280 nan 0.000 0.554 65 G N -0.173 108.596 108.800 -0.053 0.000 2.404 65 G HA2 -0.201 3.760 3.960 0.003 0.000 0.215 65 G HA3 -0.201 3.760 3.960 0.003 0.000 0.215 65 G C 1.768 176.622 174.900 -0.076 0.000 1.174 65 G CA 1.024 46.068 45.100 -0.094 0.000 0.780 65 G HN 0.328 nan 8.290 nan 0.000 0.537 66 V N 1.172 121.062 119.914 -0.040 0.000 2.250 66 V HA -0.277 3.845 4.120 0.003 0.000 0.250 66 V C 3.139 179.219 176.094 -0.024 0.000 1.060 66 V CA 2.600 64.888 62.300 -0.020 0.000 1.030 66 V CB -1.241 30.584 31.823 0.003 0.000 0.643 66 V HN 0.409 nan 8.190 nan 0.000 0.445 67 T N -0.041 114.483 114.554 -0.050 0.000 2.635 67 T HA -0.218 4.134 4.350 0.003 0.000 0.267 67 T C 1.897 176.563 174.700 -0.057 0.000 1.040 67 T CA 1.979 64.051 62.100 -0.046 0.000 1.156 67 T CB -0.389 68.442 68.868 -0.063 0.000 0.863 67 T HN 0.275 nan 8.240 nan 0.000 0.430 68 V N 1.438 121.260 119.914 -0.154 0.000 2.295 68 V HA -0.119 4.003 4.120 0.003 0.000 0.246 68 V C 2.544 178.648 176.094 0.016 0.000 1.049 68 V CA 1.495 63.756 62.300 -0.064 0.000 1.024 68 V CB -0.657 31.114 31.823 -0.085 0.000 0.648 68 V HN 0.447 nan 8.190 nan 0.000 0.447 69 L N -0.410 120.838 121.223 0.041 0.000 2.131 69 L HA -0.163 4.179 4.340 0.003 0.000 0.210 69 L C 2.591 179.590 176.870 0.215 0.000 1.092 69 L CA 1.890 56.831 54.840 0.169 0.000 0.759 69 L CB -1.013 41.105 42.059 0.099 0.000 0.903 69 L HN 0.400 nan 8.230 nan 0.000 0.435 70 T N -0.001 114.619 114.554 0.109 0.000 2.777 70 T HA -0.130 4.222 4.350 0.003 0.000 0.266 70 T C 2.030 176.769 174.700 0.064 0.000 1.040 70 T CA 1.261 63.421 62.100 0.101 0.000 1.141 70 T CB -0.130 68.775 68.868 0.060 0.000 0.868 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 A N 1.394 124.237 122.820 0.038 0.000 1.877 71 A HA -0.037 4.285 4.320 0.003 0.000 0.216 71 A C 2.236 179.780 177.584 -0.067 0.000 1.186 71 A CA 1.335 53.378 52.037 0.011 0.000 0.620 71 A CB -0.911 18.113 19.000 0.041 0.000 0.822 71 A HN 0.388 nan 8.150 nan 0.000 0.443 72 L N 0.211 121.367 121.223 -0.112 0.000 2.046 72 L HA -0.052 4.289 4.340 0.003 0.000 0.208 72 L C 2.463 179.055 176.870 -0.463 0.000 1.077 72 L CA 2.308 56.952 54.840 -0.328 0.000 0.747 72 L CB -1.182 40.676 42.059 -0.335 0.000 0.896 72 L HN 0.335 nan 8.230 nan 0.000 0.432 73 G N -1.174 107.444 108.800 -0.303 0.000 2.442 73 G HA2 -0.289 3.672 3.960 0.003 0.000 0.219 73 G HA3 -0.289 3.672 3.960 0.003 0.000 0.219 73 G C 1.575 176.321 174.900 -0.257 0.000 1.141 73 G CA 0.832 45.699 45.100 -0.390 0.000 0.763 73 G HN 0.632 nan 8.290 nan 0.000 0.554 74 A N 0.172 122.918 122.820 -0.124 0.000 2.015 74 A HA 0.186 4.508 4.320 0.003 0.000 0.219 74 A C 2.340 179.860 177.584 -0.107 0.000 1.163 74 A CA 0.986 52.975 52.037 -0.079 0.000 0.646 74 A CB -0.204 18.780 19.000 -0.028 0.000 0.806 74 A HN 0.405 nan 8.150 nan 0.000 0.448 75 I N -0.717 119.759 120.570 -0.157 0.000 2.400 75 I HA -0.129 4.042 4.170 0.003 0.000 0.248 75 I C 2.260 178.296 176.117 -0.134 0.000 1.109 75 I CA 0.523 61.757 61.300 -0.109 0.000 1.425 75 I CB -0.194 37.714 38.000 -0.154 0.000 1.094 75 I HN 0.260 nan 8.210 nan 0.000 0.425 76 L N 0.756 121.812 121.223 -0.278 0.000 2.012 76 L HA -0.239 4.103 4.340 0.003 0.000 0.210 76 L C 2.294 179.005 176.870 -0.264 0.000 1.073 76 L CA 1.661 56.351 54.840 -0.251 0.000 0.748 76 L CB -0.649 41.095 42.059 -0.525 0.000 0.891 76 L HN 0.194 nan 8.230 nan 0.000 0.431 77 K N -0.032 120.221 120.400 -0.244 0.000 2.520 77 K HA -0.133 4.188 4.320 0.003 0.000 0.197 77 K C 1.612 178.073 176.600 -0.232 0.000 1.043 77 K CA 0.654 56.824 56.287 -0.195 0.000 0.944 77 K CB 0.024 32.455 32.500 -0.115 0.000 0.770 77 K HN 0.247 nan 8.250 nan 0.000 0.480 78 K N 0.712 120.964 120.400 -0.247 0.000 2.400 78 K HA 0.034 4.355 4.320 0.003 0.000 0.194 78 K C 0.013 176.373 176.600 -0.400 0.000 1.033 78 K CA 0.240 56.400 56.287 -0.211 0.000 1.021 78 K CB 0.213 32.664 32.500 -0.081 0.000 0.808 78 K HN 0.049 nan 8.250 nan 0.000 0.505 79 K N 0.305 120.201 120.400 -0.840 0.000 3.278 79 K HA -0.243 4.079 4.320 0.003 0.000 0.270 79 K C 0.679 176.636 176.600 -1.073 0.000 0.955 79 K CA 0.311 55.475 56.287 -1.873 0.000 0.723 79 K CB -2.017 29.471 32.500 -1.686 0.000 1.382 79 K HN 0.520 nan 8.250 nan 0.000 0.461 80 G N -0.555 107.883 108.800 -0.604 0.000 2.234 80 G HA2 -0.313 3.648 3.960 0.003 0.000 0.235 80 G HA3 -0.313 3.648 3.960 0.003 0.000 0.235 80 G C -0.079 174.296 174.900 -0.876 0.000 0.997 80 G CA 0.294 45.063 45.100 -0.552 0.000 0.623 80 G HN 0.608 nan 8.290 nan 0.000 0.514 81 H N 1.006 119.852 119.070 -0.373 0.000 2.557 81 H HA 0.428 4.987 4.556 0.004 0.000 0.236 81 H C 1.330 176.585 175.328 -0.122 0.000 1.676 81 H CA 0.294 56.198 56.048 -0.240 0.000 1.197 81 H CB -0.416 29.248 29.762 -0.163 0.000 1.604 81 H HN 0.769 nan 8.280 nan 0.000 0.509 82 H N -1.320 117.763 119.070 0.021 0.000 2.528 82 H HA 0.171 4.728 4.556 0.002 0.000 0.282 82 H C 0.545 175.895 175.328 0.036 0.000 1.097 82 H CA -0.145 55.913 56.048 0.017 0.000 1.121 82 H CB 0.503 30.272 29.762 0.011 0.000 1.590 82 H HN 0.291 nan 8.280 nan 0.000 0.553 83 E N 2.310 122.659 120.200 0.248 0.000 2.086 83 E HA -0.211 4.141 4.350 0.003 0.000 0.200 83 E C 2.371 179.042 176.600 0.118 0.000 1.012 83 E CA 2.096 58.603 56.400 0.178 0.000 0.812 83 E CB -0.083 29.682 29.700 0.109 0.000 0.743 83 E HN 0.639 nan 8.360 nan 0.000 0.453 84 A N 0.286 123.162 122.820 0.094 0.000 2.067 84 A HA -0.078 4.243 4.320 0.003 0.000 0.217 84 A C 1.702 179.324 177.584 0.064 0.000 1.156 84 A CA 1.062 53.138 52.037 0.065 0.000 0.683 84 A CB -0.122 18.908 19.000 0.049 0.000 0.808 84 A HN 0.075 nan 8.150 nan 0.000 0.455 85 E N -0.771 119.474 120.200 0.076 0.000 2.230 85 E HA 0.083 4.434 4.350 0.003 0.000 0.192 85 E C 1.702 178.336 176.600 0.055 0.000 0.987 85 E CA 0.437 56.873 56.400 0.060 0.000 0.841 85 E CB -0.082 29.651 29.700 0.054 0.000 0.783 85 E HN 0.555 nan 8.360 nan 0.000 0.481 86 L N 0.025 121.278 121.223 0.050 0.000 2.354 86 L HA 0.083 4.424 4.340 0.003 0.000 0.212 86 L C 1.972 178.860 176.870 0.031 0.000 1.091 86 L CA 0.672 55.518 54.840 0.011 0.000 0.828 86 L CB 0.142 42.150 42.059 -0.085 0.000 0.973 86 L HN -0.076 nan 8.230 nan 0.000 0.461 87 K N 0.457 120.886 120.400 0.048 0.000 2.009 87 K HA -0.143 4.179 4.320 0.003 0.000 0.210 87 K C -0.395 176.234 176.600 0.048 0.000 1.049 87 K CA 1.913 58.228 56.287 0.046 0.000 0.929 87 K CB -1.177 31.350 32.500 0.046 0.000 0.714 87 K HN 0.267 nan 8.250 nan 0.000 0.440 88 P HA -0.138 nan 4.420 nan 0.000 0.215 88 P C 1.610 178.969 177.300 0.099 0.000 1.153 88 P CA 0.977 64.114 63.100 0.062 0.000 0.853 88 P CB 0.007 31.748 31.700 0.067 0.000 0.788 89 L N -0.912 120.387 121.223 0.126 0.000 2.017 89 L HA -0.169 4.172 4.340 0.003 0.000 0.208 89 L C 2.256 179.272 176.870 0.245 0.000 1.073 89 L CA 1.852 56.819 54.840 0.213 0.000 0.745 89 L CB -0.811 41.330 42.059 0.137 0.000 0.894 89 L HN -0.077 nan 8.230 nan 0.000 0.432 90 A N -1.067 121.831 122.820 0.130 0.000 1.930 90 A HA -0.249 4.072 4.320 0.003 0.000 0.217 90 A C 2.134 179.785 177.584 0.112 0.000 1.175 90 A CA 1.616 53.757 52.037 0.174 0.000 0.627 90 A CB -0.494 18.574 19.000 0.114 0.000 0.815 90 A HN 0.585 nan 8.150 nan 0.000 0.443 91 Q N -0.753 119.063 119.800 0.027 0.000 2.084 91 Q HA -0.141 4.200 4.340 0.003 0.000 0.202 91 Q C 2.482 178.379 176.000 -0.172 0.000 0.978 91 Q CA 1.780 57.534 55.803 -0.081 0.000 0.844 91 Q CB -0.176 28.534 28.738 -0.048 0.000 0.898 91 Q HN 0.716 nan 8.270 nan 0.000 0.426 92 S N -0.662 114.973 115.700 -0.109 0.000 2.377 92 S HA -0.145 4.326 4.470 0.003 0.000 0.223 92 S C 1.547 175.892 174.600 -0.426 0.000 1.030 92 S CA 0.933 58.964 58.200 -0.283 0.000 0.970 92 S CB -0.092 63.022 63.200 -0.144 0.000 0.830 92 S HN 0.436 nan 8.310 nan 0.000 0.473 93 H N 0.682 119.709 119.070 -0.072 0.000 2.462 93 H HA 0.363 4.921 4.556 0.003 0.000 0.292 93 H C 2.214 177.445 175.328 -0.163 0.000 1.049 93 H CA 1.177 57.262 56.048 0.061 0.000 1.334 93 H CB -0.213 29.680 29.762 0.220 0.000 1.404 93 H HN 0.508 nan 8.280 nan 0.000 0.544 94 A N -0.211 122.374 122.820 -0.391 0.000 1.850 94 A HA -0.113 4.209 4.320 0.003 0.000 0.212 94 A C 2.452 179.398 177.584 -1.064 0.000 1.208 94 A CA 1.782 53.214 52.037 -1.008 0.000 0.609 94 A CB -0.847 17.333 19.000 -1.366 0.000 0.860 94 A HN 0.513 nan 8.150 nan 0.000 0.448 95 T N -2.662 111.383 114.554 -0.849 0.000 3.009 95 T HA 0.052 4.404 4.350 0.003 0.000 0.258 95 T C 1.786 176.251 174.700 -0.392 0.000 1.063 95 T CA 1.528 63.223 62.100 -0.674 0.000 1.139 95 T CB 0.003 68.614 68.868 -0.428 0.000 0.890 95 T HN 0.435 nan 8.240 nan 0.000 0.471 96 K N -0.493 119.640 120.400 -0.446 0.000 2.240 96 K HA 0.092 4.414 4.320 0.003 0.000 0.202 96 K C 2.217 178.603 176.600 -0.355 0.000 1.053 96 K CA 0.272 56.310 56.287 -0.416 0.000 0.973 96 K CB 0.125 32.303 32.500 -0.537 0.000 0.924 96 K HN 0.302 nan 8.250 nan 0.000 0.477 97 H N 1.223 120.148 119.070 -0.241 0.000 2.525 97 H HA 0.175 4.733 4.556 0.002 0.000 0.275 97 H C -0.075 175.149 175.328 -0.173 0.000 0.984 97 H CA 0.613 56.517 56.048 -0.239 0.000 1.264 97 H CB 0.466 30.010 29.762 -0.363 0.000 1.432 97 H HN 0.074 nan 8.280 nan 0.000 0.549 98 K N 0.387 120.724 120.400 -0.105 0.000 3.239 98 K HA -0.121 4.201 4.320 0.003 0.000 0.270 98 K C -0.794 175.789 176.600 -0.029 0.000 1.083 98 K CA 0.183 56.420 56.287 -0.083 0.000 0.782 98 K CB -1.978 30.501 32.500 -0.036 0.000 1.290 98 K HN 0.198 nan 8.250 nan 0.000 0.474 99 I N 2.265 122.852 120.570 0.028 0.000 2.306 99 I HA 0.203 4.375 4.170 0.003 0.000 0.288 99 I C -1.475 174.680 176.117 0.064 0.000 1.036 99 I CA -2.839 58.517 61.300 0.092 0.000 1.221 99 I CB 0.482 38.666 38.000 0.306 0.000 1.385 99 I HN -0.039 nan 8.210 nan 0.000 0.472 100 P HA 0.089 nan 4.420 nan 0.000 0.269 100 P C 1.209 178.448 177.300 -0.102 0.000 1.217 100 P CA -0.319 62.699 63.100 -0.137 0.000 0.783 100 P CB 1.397 32.873 31.700 -0.373 0.000 0.898 101 I N 0.868 121.387 120.570 -0.087 0.000 2.286 101 I HA -0.213 3.959 4.170 0.003 0.000 0.248 101 I C 2.260 178.243 176.117 -0.223 0.000 1.115 101 I CA 1.708 62.871 61.300 -0.228 0.000 1.392 101 I CB -1.493 36.355 38.000 -0.254 0.000 1.065 101 I HN 0.437 nan 8.210 nan 0.000 0.418 102 K N 0.705 120.961 120.400 -0.240 0.000 2.127 102 K HA -0.234 4.088 4.320 0.003 0.000 0.208 102 K C 2.066 178.269 176.600 -0.661 0.000 1.047 102 K CA 1.642 57.703 56.287 -0.377 0.000 0.927 102 K CB -0.375 31.953 32.500 -0.286 0.000 0.716 102 K HN 0.187 nan 8.250 nan 0.000 0.450 103 Y N 0.290 120.252 120.300 -0.564 0.000 2.373 103 Y HA -0.026 4.525 4.550 0.001 0.000 0.293 103 Y C 1.889 177.647 175.900 -0.238 0.000 1.129 103 Y CA 0.493 58.331 58.100 -0.436 0.000 1.226 103 Y CB -0.338 38.115 38.460 -0.011 0.000 1.000 103 Y HN 0.023 nan 8.280 nan 0.000 0.549 104 L N -0.304 120.901 121.223 -0.030 0.000 2.109 104 L HA -0.181 4.160 4.340 0.003 0.000 0.207 104 L C 2.400 179.259 176.870 -0.018 0.000 1.086 104 L CA 1.492 56.331 54.840 -0.001 0.000 0.760 104 L CB -0.469 41.526 42.059 -0.107 0.000 0.910 104 L HN 0.221 nan 8.230 nan 0.000 0.437 105 E N 0.557 120.675 120.200 -0.137 0.000 2.058 105 E HA -0.255 4.097 4.350 0.003 0.000 0.194 105 E C 2.204 178.806 176.600 0.004 0.000 0.997 105 E CA 1.586 57.931 56.400 -0.092 0.000 0.801 105 E CB -0.054 29.551 29.700 -0.159 0.000 0.746 105 E HN 0.269 nan 8.360 nan 0.000 0.450 106 F N 1.126 121.047 119.950 -0.048 0.000 2.069 106 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 106 F C 2.488 178.267 175.800 -0.034 0.000 1.113 106 F CA 0.969 58.861 58.000 -0.181 0.000 1.214 106 F CB -1.061 37.625 39.000 -0.525 0.000 0.978 106 F HN 0.143 nan 8.300 nan 0.000 0.474 107 I N -0.661 120.021 120.570 0.188 0.000 2.286 107 I HA -0.306 3.866 4.170 0.003 0.000 0.248 107 I C 2.371 178.572 176.117 0.141 0.000 1.115 107 I CA 1.097 62.490 61.300 0.154 0.000 1.392 107 I CB -0.296 37.798 38.000 0.157 0.000 1.065 107 I HN 0.038 nan 8.210 nan 0.000 0.418 108 S N 0.752 116.538 115.700 0.144 0.000 2.381 108 S HA -0.257 4.215 4.470 0.003 0.000 0.230 108 S C 1.798 176.490 174.600 0.153 0.000 1.052 108 S CA 1.710 59.994 58.200 0.141 0.000 1.068 108 S CB -0.353 62.928 63.200 0.134 0.000 0.918 108 S HN 0.500 nan 8.310 nan 0.000 0.448 109 E N 0.868 121.166 120.200 0.165 0.000 2.208 109 E HA 0.071 4.422 4.350 0.003 0.000 0.193 109 E C 2.211 178.919 176.600 0.179 0.000 0.988 109 E CA 0.838 57.345 56.400 0.178 0.000 0.828 109 E CB -0.408 29.408 29.700 0.194 0.000 0.763 109 E HN 0.511 nan 8.360 nan 0.000 0.478 110 A N 0.963 123.873 122.820 0.151 0.000 1.897 110 A HA -0.066 4.256 4.320 0.003 0.000 0.215 110 A C 2.294 179.960 177.584 0.136 0.000 1.181 110 A CA 0.653 52.758 52.037 0.113 0.000 0.620 110 A CB -0.472 18.562 19.000 0.058 0.000 0.821 110 A HN 0.145 nan 8.150 nan 0.000 0.443 111 I N -0.288 120.360 120.570 0.129 0.000 2.163 111 I HA -0.279 3.893 4.170 0.003 0.000 0.243 111 I C 2.328 178.526 176.117 0.135 0.000 1.085 111 I CA 1.469 62.844 61.300 0.126 0.000 1.347 111 I CB -0.346 37.739 38.000 0.143 0.000 1.044 111 I HN 0.300 nan 8.210 nan 0.000 0.408 112 I N -0.053 120.633 120.570 0.194 0.000 2.208 112 I HA -0.365 3.807 4.170 0.003 0.000 0.245 112 I C 2.623 178.897 176.117 0.262 0.000 1.097 112 I CA 1.621 63.086 61.300 0.275 0.000 1.363 112 I CB -0.516 37.669 38.000 0.308 0.000 1.051 112 I HN 0.275 nan 8.210 nan 0.000 0.413 113 H N 0.172 119.323 119.070 0.135 0.000 2.319 113 H HA -0.163 4.393 4.556 0.001 0.000 0.299 113 H C 2.196 177.565 175.328 0.070 0.000 1.092 113 H CA 2.141 58.255 56.048 0.110 0.000 1.302 113 H CB 0.039 29.839 29.762 0.064 0.000 1.373 113 H HN 0.042 nan 8.280 nan 0.000 0.497 114 V N 0.441 120.444 119.914 0.149 0.000 2.358 114 V HA -0.218 3.904 4.120 0.003 0.000 0.246 114 V C 2.591 178.607 176.094 -0.129 0.000 1.047 114 V CA 1.582 63.887 62.300 0.009 0.000 1.035 114 V CB -0.512 31.309 31.823 -0.003 0.000 0.658 114 V HN 0.427 nan 8.190 nan 0.000 0.452 115 L N -0.636 120.491 121.223 -0.159 0.000 2.042 115 L HA -0.259 4.082 4.340 0.003 0.000 0.210 115 L C 2.562 179.178 176.870 -0.423 0.000 1.076 115 L CA 2.181 56.789 54.840 -0.388 0.000 0.749 115 L CB -0.794 40.745 42.059 -0.868 0.000 0.893 115 L HN 0.447 nan 8.230 nan 0.000 0.432 116 H N -0.028 118.892 119.070 -0.250 0.000 2.290 116 H HA -0.161 4.399 4.556 0.006 0.000 0.298 116 H C 2.454 177.724 175.328 -0.097 0.000 1.087 116 H CA 2.101 58.174 56.048 0.043 0.000 1.291 116 H CB 0.035 29.854 29.762 0.095 0.000 1.369 116 H HN 0.180 nan 8.280 nan 0.000 0.492 117 S N -0.004 115.597 115.700 -0.164 0.000 2.383 117 S HA -0.124 4.348 4.470 0.003 0.000 0.229 117 S C 2.028 176.458 174.600 -0.283 0.000 1.030 117 S CA 1.457 59.537 58.200 -0.199 0.000 1.002 117 S CB -0.066 63.044 63.200 -0.151 0.000 0.829 117 S HN 0.442 nan 8.310 nan 0.000 0.467 118 R N -0.180 120.067 120.500 -0.422 0.000 2.223 118 R HA 0.135 4.477 4.340 0.003 0.000 0.198 118 R C 0.097 175.939 176.300 -0.764 0.000 0.984 118 R CA 0.641 56.359 56.100 -0.637 0.000 1.018 118 R CB 0.194 29.954 30.300 -0.900 0.000 0.945 118 R HN 0.418 nan 8.270 nan 0.000 0.479 119 H N -0.353 118.637 119.070 -0.133 0.000 2.716 119 H HA 0.177 4.734 4.556 0.002 0.000 0.230 119 H C -1.979 173.322 175.328 -0.046 0.000 1.401 119 H CA -2.043 53.960 56.048 -0.075 0.000 1.168 119 H CB 0.727 30.451 29.762 -0.062 0.000 1.935 119 H HN 0.034 nan 8.280 nan 0.000 0.538 120 P HA -0.201 nan 4.420 nan 0.000 0.216 120 P C 1.835 179.151 177.300 0.026 0.000 1.167 120 P CA 1.920 64.952 63.100 -0.113 0.000 0.914 120 P CB -0.150 31.472 31.700 -0.130 0.000 0.793 121 G N -0.782 108.047 108.800 0.048 0.000 2.470 121 G HA2 -0.192 3.770 3.960 0.003 0.000 0.220 121 G HA3 -0.192 3.770 3.960 0.003 0.000 0.220 121 G C 1.260 176.228 174.900 0.113 0.000 1.121 121 G CA 0.706 45.847 45.100 0.067 0.000 0.766 121 G HN 0.255 nan 8.290 nan 0.000 0.553 122 D N -1.222 119.284 120.400 0.178 0.000 2.369 122 D HA 0.113 4.755 4.640 0.003 0.000 0.211 122 D C -0.309 176.192 176.300 0.335 0.000 1.077 122 D CA -0.230 53.914 54.000 0.240 0.000 0.842 122 D CB 0.435 41.389 40.800 0.256 0.000 0.947 122 D HN 0.232 nan 8.370 nan 0.000 0.509 123 F N 1.312 121.308 119.950 0.078 0.000 2.627 123 F HA 0.387 4.917 4.527 0.006 0.000 0.329 123 F C 0.859 176.714 175.800 0.091 0.000 1.378 123 F CA -0.798 57.257 58.000 0.091 0.000 1.134 123 F CB 0.423 39.483 39.000 0.099 0.000 1.229 123 F HN -0.270 nan 8.300 nan 0.000 0.537 124 G N 0.466 109.279 108.800 0.020 0.000 2.683 124 G HA2 0.313 4.275 3.960 0.003 0.000 0.260 124 G HA3 0.313 4.275 3.960 0.003 0.000 0.260 124 G C 1.129 175.939 174.900 -0.151 0.000 1.238 124 G CA -0.002 45.083 45.100 -0.024 0.000 0.934 124 G HN 0.553 nan 8.290 nan 0.000 0.534 125 A N -0.038 122.723 122.820 -0.099 0.000 1.958 125 A HA -0.182 4.139 4.320 0.003 0.000 0.221 125 A C 2.084 179.571 177.584 -0.161 0.000 1.178 125 A CA 2.474 54.430 52.037 -0.135 0.000 0.642 125 A CB -0.548 18.406 19.000 -0.077 0.000 0.816 125 A HN 0.767 nan 8.150 nan 0.000 0.453 126 D N 0.165 120.491 120.400 -0.122 0.000 2.144 126 D HA -0.016 4.626 4.640 0.003 0.000 0.200 126 D C 1.888 178.107 176.300 -0.136 0.000 0.978 126 D CA 1.473 55.410 54.000 -0.106 0.000 0.833 126 D CB -0.734 40.026 40.800 -0.066 0.000 0.961 126 D HN 0.402 nan 8.370 nan 0.000 0.470 127 A N 0.768 123.483 122.820 -0.174 0.000 1.898 127 A HA -0.194 4.127 4.320 0.003 0.000 0.216 127 A C 2.355 179.696 177.584 -0.405 0.000 1.181 127 A CA 1.508 53.438 52.037 -0.177 0.000 0.620 127 A CB -0.707 18.254 19.000 -0.064 0.000 0.819 127 A HN 0.246 nan 8.150 nan 0.000 0.442 128 Q N -0.720 118.601 119.800 -0.798 0.000 2.062 128 Q HA -0.198 4.144 4.340 0.003 0.000 0.209 128 Q C 2.186 178.036 176.000 -0.251 0.000 0.996 128 Q CA 1.581 56.956 55.803 -0.713 0.000 0.859 128 Q CB -0.536 27.877 28.738 -0.542 0.000 0.920 128 Q HN 0.688 nan 8.270 nan 0.000 0.415 129 G N 0.247 108.932 108.800 -0.191 0.000 2.408 129 G HA2 -0.169 3.792 3.960 0.003 0.000 0.217 129 G HA3 -0.169 3.792 3.960 0.003 0.000 0.217 129 G C 1.456 176.295 174.900 -0.102 0.000 1.150 129 G CA 0.822 45.855 45.100 -0.113 0.000 0.776 129 G HN 0.424 nan 8.290 nan 0.000 0.542 130 A N 0.331 123.083 122.820 -0.113 0.000 1.898 130 A HA 0.067 4.389 4.320 0.003 0.000 0.216 130 A C 2.293 179.820 177.584 -0.096 0.000 1.181 130 A CA 2.110 54.073 52.037 -0.124 0.000 0.620 130 A CB -0.349 18.593 19.000 -0.097 0.000 0.819 130 A HN 0.368 nan 8.150 nan 0.000 0.442 131 M N 0.612 120.220 119.600 0.013 0.000 2.117 131 M HA -0.127 4.354 4.480 0.003 0.000 0.262 131 M C 1.691 178.035 176.300 0.073 0.000 1.065 131 M CA 2.163 57.534 55.300 0.119 0.000 1.114 131 M CB -0.882 31.950 32.600 0.386 0.000 1.361 131 M HN 0.535 nan 8.290 nan 0.000 0.408 132 N N -0.119 118.611 118.700 0.050 0.000 2.069 132 N HA -0.181 4.560 4.740 0.003 0.000 0.191 132 N C 1.506 177.013 175.510 -0.005 0.000 1.031 132 N CA 1.810 54.882 53.050 0.037 0.000 0.852 132 N CB -0.083 38.415 38.487 0.017 0.000 1.018 132 N HN 0.429 nan 8.380 nan 0.000 0.423 133 K N -0.409 119.955 120.400 -0.060 0.000 2.097 133 K HA -0.054 4.268 4.320 0.003 0.000 0.206 133 K C 1.973 178.504 176.600 -0.116 0.000 1.049 133 K CA 1.145 57.373 56.287 -0.099 0.000 0.933 133 K CB -0.173 32.229 32.500 -0.165 0.000 0.717 133 K HN 0.303 nan 8.250 nan 0.000 0.442 134 A N 1.226 123.956 122.820 -0.150 0.000 1.897 134 A HA -0.067 4.255 4.320 0.003 0.000 0.215 134 A C 2.043 179.654 177.584 0.045 0.000 1.181 134 A CA 1.016 52.981 52.037 -0.120 0.000 0.620 134 A CB -0.430 18.481 19.000 -0.147 0.000 0.821 134 A HN 0.141 nan 8.150 nan 0.000 0.443 135 L N -0.634 120.618 121.223 0.049 0.000 2.291 135 L HA -0.105 4.236 4.340 0.003 0.000 0.214 135 L C 2.393 179.362 176.870 0.165 0.000 1.120 135 L CA 0.901 55.811 54.840 0.118 0.000 0.799 135 L CB -0.456 41.662 42.059 0.098 0.000 0.925 135 L HN 0.457 nan 8.230 nan 0.000 0.446 136 E N 0.192 120.444 120.200 0.087 0.000 2.072 136 E HA -0.227 4.125 4.350 0.003 0.000 0.190 136 E C 2.099 178.741 176.600 0.070 0.000 0.982 136 E CA 0.877 57.311 56.400 0.058 0.000 0.803 136 E CB -0.133 29.578 29.700 0.019 0.000 0.755 136 E HN 0.231 nan 8.360 nan 0.000 0.453 137 L N 1.163 122.441 121.223 0.092 0.000 1.990 137 L HA -0.222 4.119 4.340 0.003 0.000 0.213 137 L C 2.186 179.180 176.870 0.208 0.000 1.072 137 L CA 1.691 56.617 54.840 0.143 0.000 0.755 137 L CB -0.803 41.367 42.059 0.186 0.000 0.889 137 L HN 0.091 nan 8.230 nan 0.000 0.432 138 F N 1.234 121.211 119.950 0.046 0.000 2.063 138 F HA -0.330 4.198 4.527 0.000 0.000 0.298 138 F C 2.788 178.530 175.800 -0.097 0.000 1.105 138 F CA 2.647 60.608 58.000 -0.065 0.000 1.215 138 F CB -0.550 38.403 39.000 -0.079 0.000 0.972 138 F HN 0.307 nan 8.300 nan 0.000 0.483 139 R N 0.523 120.955 120.500 -0.114 0.000 2.236 139 R HA -0.072 4.270 4.340 0.003 0.000 0.208 139 R C 2.244 178.398 176.300 -0.243 0.000 1.036 139 R CA 1.271 57.176 56.100 -0.325 0.000 1.001 139 R CB -0.493 29.714 30.300 -0.155 0.000 0.896 139 R HN 0.384 nan 8.270 nan 0.000 0.464 140 K N 0.136 120.467 120.400 -0.115 0.000 2.167 140 K HA -0.090 4.232 4.320 0.003 0.000 0.203 140 K C 0.707 177.259 176.600 -0.081 0.000 1.052 140 K CA 1.526 57.766 56.287 -0.079 0.000 0.956 140 K CB 0.197 32.687 32.500 -0.017 0.000 0.735 140 K HN 0.159 nan 8.250 nan 0.000 0.451 141 D N 0.724 121.080 120.400 -0.073 0.000 2.183 141 D HA -0.028 4.614 4.640 0.003 0.000 0.205 141 D C 1.938 178.168 176.300 -0.116 0.000 0.962 141 D CA 0.483 54.467 54.000 -0.026 0.000 0.849 141 D CB 0.133 41.002 40.800 0.114 0.000 0.978 141 D HN 0.150 nan 8.370 nan 0.000 0.488 142 I N 1.361 121.765 120.570 -0.276 0.000 2.163 142 I HA -0.257 3.915 4.170 0.003 0.000 0.243 142 I C 2.368 178.284 176.117 -0.336 0.000 1.085 142 I CA 0.981 62.064 61.300 -0.362 0.000 1.347 142 I CB -0.668 36.931 38.000 -0.668 0.000 1.044 142 I HN -0.086 nan 8.210 nan 0.000 0.408 143 A N 0.741 123.349 122.820 -0.353 0.000 1.978 143 A HA -0.149 4.172 4.320 0.003 0.000 0.220 143 A C 2.501 180.049 177.584 -0.061 0.000 1.170 143 A CA 1.884 53.767 52.037 -0.256 0.000 0.636 143 A CB -0.634 18.248 19.000 -0.196 0.000 0.810 143 A HN 0.474 nan 8.150 nan 0.000 0.448 144 A N -0.871 121.922 122.820 -0.045 0.000 2.014 144 A HA -0.034 4.288 4.320 0.003 0.000 0.218 144 A C 2.017 179.631 177.584 0.050 0.000 1.163 144 A CA 1.905 53.947 52.037 0.009 0.000 0.652 144 A CB -0.234 18.770 19.000 0.006 0.000 0.808 144 A HN 0.347 nan 8.150 nan 0.000 0.449 145 K N -1.047 119.389 120.400 0.061 0.000 2.062 145 K HA 0.019 4.340 4.320 0.003 0.000 0.205 145 K C 1.627 178.344 176.600 0.195 0.000 1.051 145 K CA 1.019 57.370 56.287 0.105 0.000 0.941 145 K CB -0.667 31.889 32.500 0.093 0.000 0.719 145 K HN 0.504 nan 8.250 nan 0.000 0.440 146 Y N 1.466 121.759 120.300 -0.012 0.000 2.128 146 Y HA -0.194 4.359 4.550 0.005 0.000 0.284 146 Y C 2.256 178.196 175.900 0.068 0.000 1.154 146 Y CA 1.288 59.406 58.100 0.029 0.000 1.149 146 Y CB -0.411 38.053 38.460 0.006 0.000 0.976 146 Y HN 0.049 nan 8.280 nan 0.000 0.505 147 K N 0.458 120.980 120.400 0.203 0.000 2.026 147 K HA -0.275 4.047 4.320 0.003 0.000 0.208 147 K C 2.174 178.824 176.600 0.084 0.000 1.048 147 K CA 1.760 58.115 56.287 0.113 0.000 0.929 147 K CB -0.223 32.318 32.500 0.068 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.439 148 E N 0.635 120.883 120.200 0.081 0.000 2.065 148 E HA -0.236 4.115 4.350 0.003 0.000 0.201 148 E C 1.809 178.449 176.600 0.068 0.000 1.016 148 E CA 1.692 58.128 56.400 0.061 0.000 0.818 148 E CB -0.156 29.578 29.700 0.057 0.000 0.749 148 E HN 0.352 nan 8.360 nan 0.000 0.453 149 L N -0.760 120.528 121.223 0.107 0.000 2.552 149 L HA 0.136 4.478 4.340 0.003 0.000 0.227 149 L C 1.471 178.430 176.870 0.147 0.000 1.146 149 L CA 0.489 55.419 54.840 0.151 0.000 0.858 149 L CB 0.152 42.317 42.059 0.177 0.000 0.969 149 L HN 0.559 nan 8.230 nan 0.000 0.451 150 G N -1.253 107.587 108.800 0.067 0.000 2.131 150 G HA2 -0.318 3.643 3.960 0.003 0.000 0.223 150 G HA3 -0.318 3.643 3.960 0.003 0.000 0.223 150 G C 0.171 174.934 174.900 -0.228 0.000 0.990 150 G CA -0.155 44.888 45.100 -0.094 0.000 0.671 150 G HN 0.352 nan 8.290 nan 0.000 0.521 151 Y N -0.264 119.988 120.300 -0.080 0.000 2.531 151 Y HA 0.389 4.940 4.550 0.002 0.000 0.249 151 Y C 1.467 177.367 175.900 -0.001 0.000 1.168 151 Y CA 0.000 58.027 58.100 -0.122 0.000 1.226 151 Y CB 0.590 38.845 38.460 -0.343 0.000 1.177 151 Y HN 0.342 nan 8.280 nan 0.000 0.527 152 Q N 1.912 121.813 119.800 0.168 0.000 2.388 152 Q HA 0.353 4.695 4.340 0.003 0.000 0.302 152 Q C 0.342 176.414 176.000 0.121 0.000 1.149 152 Q CA 1.263 57.171 55.803 0.175 0.000 1.014 152 Q CB -0.529 28.264 28.738 0.091 0.000 1.072 152 Q HN 0.566 nan 8.270 nan 0.000 0.395 153 G N 0.000 108.897 108.800 0.161 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 45.148 45.100 0.080 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925