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 3npz_1_A DATA FIRST_RESID 2 DATA SEQUENCE PIcXXXXXXc QVTLRDLFDR AVVLSHYIHN LSSEMFSEFD KRYTHGRGFI DATA SEQUENCE TKAINScHTS SLATPEDKEQ AQQMNQKDFL SLIVSILRSW NEPLYHLVTE DATA SEQUENCE VRGMQEAPEA ILSKAVEIEE QTKRLLEGME LIVSQVHPET KXXXXYPVWS DATA SEQUENCE GLPSLXXADE ESRLSAYYNL LHcLRRDSHK IDNYLKLLKc RIIHNNNc 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 I N 3.303 123.873 120.570 0.000 0.000 2.441 3 I HA 0.609 4.779 4.170 -0.001 0.000 0.287 3 I C 0.035 176.152 176.117 0.001 0.000 1.049 3 I CA 0.140 61.440 61.300 0.000 0.000 1.381 3 I CB 0.112 38.112 38.000 0.000 0.000 1.409 3 I HN 0.779 nan 8.210 nan 0.000 0.523 12 Q N 1.193 120.996 119.800 0.004 0.000 2.334 12 Q HA 0.461 4.800 4.340 -0.001 0.000 0.249 12 Q C -1.533 174.470 176.000 0.005 0.000 0.909 12 Q CA 0.053 55.859 55.803 0.005 0.000 0.823 12 Q CB 2.083 30.825 28.738 0.006 0.000 1.353 12 Q HN 0.585 nan 8.270 nan 0.000 0.433 13 V N 2.837 122.754 119.914 0.004 0.000 2.288 13 V HA 0.281 4.401 4.120 -0.001 0.000 0.266 13 V C 0.434 176.532 176.094 0.008 0.000 1.048 13 V CA -0.534 61.767 62.300 0.002 0.000 0.842 13 V CB 0.675 32.495 31.823 -0.005 0.000 1.064 13 V HN 0.616 nan 8.190 nan 0.000 0.472 14 T N 5.093 119.655 114.554 0.014 0.000 2.928 14 T HA 0.101 4.450 4.350 -0.001 0.000 0.305 14 T C 1.226 175.952 174.700 0.043 0.000 1.035 14 T CA -0.160 61.954 62.100 0.024 0.000 1.145 14 T CB 1.175 70.056 68.868 0.022 0.000 0.963 14 T HN 0.486 nan 8.240 nan 0.000 0.545 15 L N 3.316 124.576 121.223 0.061 0.000 2.013 15 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 15 L C 2.753 179.749 176.870 0.210 0.000 1.073 15 L CA 1.834 56.750 54.840 0.128 0.000 0.753 15 L CB -0.502 41.642 42.059 0.143 0.000 0.890 15 L HN 0.675 nan 8.230 nan 0.000 0.432 16 R N -0.480 120.091 120.500 0.118 0.000 2.112 16 R HA -0.225 4.114 4.340 -0.001 0.000 0.242 16 R C 1.778 178.161 176.300 0.139 0.000 1.137 16 R CA 2.245 58.406 56.100 0.102 0.000 0.944 16 R CB -0.512 29.794 30.300 0.010 0.000 0.857 16 R HN 0.450 nan 8.270 nan 0.000 0.435 17 D N 0.284 120.734 120.400 0.084 0.000 2.310 17 D HA -0.109 4.531 4.640 -0.001 0.000 0.212 17 D C 1.882 178.214 176.300 0.054 0.000 0.965 17 D CA 0.731 54.769 54.000 0.062 0.000 0.879 17 D CB 0.026 40.846 40.800 0.032 0.000 0.921 17 D HN 0.342 nan 8.370 nan 0.000 0.510 18 L N -0.732 120.524 121.223 0.055 0.000 2.095 18 L HA -0.066 4.274 4.340 -0.001 0.000 0.204 18 L C 2.164 178.980 176.870 -0.089 0.000 1.080 18 L CA 0.586 55.401 54.840 -0.042 0.000 0.759 18 L CB -0.249 41.747 42.059 -0.105 0.000 0.914 18 L HN -0.075 nan 8.230 nan 0.000 0.439 19 F N 0.427 120.375 119.950 -0.002 0.000 2.075 19 F HA -0.263 4.264 4.527 -0.001 0.000 0.297 19 F C 2.417 178.222 175.800 0.007 0.000 1.113 19 F CA 1.535 59.537 58.000 0.002 0.000 1.218 19 F CB -0.499 38.505 39.000 0.007 0.000 0.984 19 F HN 0.107 nan 8.300 nan 0.000 0.472 20 D N -0.086 120.436 120.400 0.203 0.000 2.203 20 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 20 D C 2.264 178.599 176.300 0.059 0.000 0.997 20 D CA 1.277 55.344 54.000 0.112 0.000 0.863 20 D CB -0.227 40.624 40.800 0.086 0.000 0.928 20 D HN 0.341 nan 8.370 nan 0.000 0.458 21 R N 0.201 120.723 120.500 0.036 0.000 2.112 21 R HA 0.155 4.494 4.340 -0.001 0.000 0.216 21 R C 2.359 178.662 176.300 0.005 0.000 1.080 21 R CA 0.811 56.917 56.100 0.009 0.000 0.996 21 R CB -0.126 30.169 30.300 -0.007 0.000 0.902 21 R HN 0.032 nan 8.270 nan 0.000 0.449 22 A N 0.850 123.660 122.820 -0.016 0.000 1.877 22 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 22 A C 2.267 179.865 177.584 0.023 0.000 1.186 22 A CA 1.372 53.392 52.037 -0.030 0.000 0.620 22 A CB -0.618 18.311 19.000 -0.118 0.000 0.822 22 A HN 0.110 nan 8.150 nan 0.000 0.443 23 V N -0.359 119.588 119.914 0.054 0.000 2.626 23 V HA -0.179 3.941 4.120 -0.001 0.000 0.252 23 V C 2.505 178.648 176.094 0.082 0.000 1.067 23 V CA 1.739 64.085 62.300 0.076 0.000 1.081 23 V CB -0.278 31.600 31.823 0.091 0.000 0.686 23 V HN 0.382 nan 8.190 nan 0.000 0.468 24 V N -0.344 119.605 119.914 0.057 0.000 2.453 24 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 24 V C 2.149 178.315 176.094 0.120 0.000 1.048 24 V CA 1.629 63.962 62.300 0.055 0.000 1.049 24 V CB -0.343 31.483 31.823 0.006 0.000 0.672 24 V HN 0.445 nan 8.190 nan 0.000 0.457 25 L N 0.608 121.891 121.223 0.101 0.000 2.179 25 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 25 L C 2.612 179.567 176.870 0.142 0.000 1.096 25 L CA 1.564 56.490 54.840 0.144 0.000 0.779 25 L CB -0.637 41.473 42.059 0.086 0.000 0.922 25 L HN 0.527 nan 8.230 nan 0.000 0.443 26 S N -2.009 113.749 115.700 0.096 0.000 2.436 26 S HA -0.181 4.288 4.470 -0.001 0.000 0.228 26 S C 2.011 176.646 174.600 0.058 0.000 1.014 26 S CA 0.420 58.647 58.200 0.046 0.000 0.950 26 S CB -0.490 62.721 63.200 0.018 0.000 0.784 26 S HN 0.450 nan 8.310 nan 0.000 0.504 27 H N 0.174 119.261 119.070 0.029 0.000 2.333 27 H HA -0.072 4.484 4.556 -0.000 0.000 0.302 27 H C 2.026 177.421 175.328 0.112 0.000 1.075 27 H CA 1.772 57.841 56.048 0.035 0.000 1.348 27 H CB -0.569 29.209 29.762 0.027 0.000 1.393 27 H HN 0.508 nan 8.280 nan 0.000 0.509 28 Y N 1.469 121.874 120.300 0.174 0.000 2.145 28 Y HA -0.164 4.385 4.550 -0.000 0.000 0.286 28 Y C 2.674 178.586 175.900 0.020 0.000 1.145 28 Y CA 1.490 59.654 58.100 0.107 0.000 1.148 28 Y CB -0.830 37.674 38.460 0.072 0.000 0.981 28 Y HN 0.133 nan 8.280 nan 0.000 0.507 29 I N -0.509 119.998 120.570 -0.105 0.000 2.264 29 I HA -0.377 3.792 4.170 -0.001 0.000 0.248 29 I C 2.667 178.643 176.117 -0.235 0.000 1.111 29 I CA 1.842 62.997 61.300 -0.242 0.000 1.382 29 I CB -0.585 37.337 38.000 -0.129 0.000 1.060 29 I HN 0.382 nan 8.210 nan 0.000 0.418 30 H N 1.241 120.170 119.070 -0.235 0.000 2.363 30 H HA -0.104 4.452 4.556 -0.001 0.000 0.301 30 H C 1.938 177.134 175.328 -0.221 0.000 1.074 30 H CA 1.364 57.266 56.048 -0.243 0.000 1.354 30 H CB 0.092 29.696 29.762 -0.263 0.000 1.397 30 H HN 0.291 nan 8.280 nan 0.000 0.516 31 N N 1.013 119.649 118.700 -0.107 0.000 2.104 31 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 31 N C 2.347 177.750 175.510 -0.177 0.000 1.024 31 N CA 0.762 53.760 53.050 -0.087 0.000 0.853 31 N CB -0.435 38.064 38.487 0.020 0.000 1.008 31 N HN 0.375 nan 8.380 nan 0.000 0.424 32 L N 0.776 121.830 121.223 -0.281 0.000 2.131 32 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 32 L C 2.235 178.960 176.870 -0.241 0.000 1.092 32 L CA 1.145 55.812 54.840 -0.289 0.000 0.759 32 L CB -0.351 41.433 42.059 -0.458 0.000 0.903 32 L HN 0.257 nan 8.230 nan 0.000 0.435 33 S N -2.885 112.627 115.700 -0.314 0.000 2.478 33 S HA -0.069 4.400 4.470 -0.001 0.000 0.222 33 S C 2.028 176.471 174.600 -0.262 0.000 1.008 33 S CA 0.754 58.774 58.200 -0.300 0.000 0.928 33 S CB 0.269 63.232 63.200 -0.396 0.000 0.781 33 S HN 0.227 nan 8.310 nan 0.000 0.518 34 S N 1.414 116.916 115.700 -0.331 0.000 2.395 34 S HA 0.064 4.534 4.470 -0.001 0.000 0.225 34 S C 1.822 176.404 174.600 -0.030 0.000 1.027 34 S CA 0.666 58.740 58.200 -0.211 0.000 0.965 34 S CB -0.300 62.749 63.200 -0.250 0.000 0.812 34 S HN 0.652 nan 8.310 nan 0.000 0.482 35 E N 0.493 120.664 120.200 -0.048 0.000 2.106 35 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 35 E C 1.986 178.602 176.600 0.027 0.000 0.984 35 E CA 1.027 57.428 56.400 0.001 0.000 0.806 35 E CB -0.145 29.548 29.700 -0.012 0.000 0.750 35 E HN 0.519 nan 8.360 nan 0.000 0.458 36 M N 0.016 119.620 119.600 0.007 0.000 2.254 36 M HA -0.096 4.384 4.480 -0.001 0.000 0.265 36 M C 1.915 178.272 176.300 0.095 0.000 1.066 36 M CA 1.114 56.434 55.300 0.034 0.000 1.123 36 M CB 0.047 32.639 32.600 -0.013 0.000 1.388 36 M HN 0.104 nan 8.290 nan 0.000 0.425 37 F N -0.142 119.777 119.950 -0.052 0.000 2.186 37 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 37 F C 2.457 178.285 175.800 0.048 0.000 1.090 37 F CA 1.697 59.681 58.000 -0.026 0.000 1.307 37 F CB -0.342 38.591 39.000 -0.111 0.000 1.019 37 F HN 0.166 nan 8.300 nan 0.000 0.489 38 S N -0.157 115.623 115.700 0.135 0.000 2.383 38 S HA -0.180 4.289 4.470 -0.001 0.000 0.227 38 S C 1.919 176.508 174.600 -0.017 0.000 1.026 38 S CA 1.451 59.672 58.200 0.035 0.000 0.981 38 S CB -0.357 62.886 63.200 0.071 0.000 0.818 38 S HN 0.464 nan 8.310 nan 0.000 0.472 39 E N -0.043 120.178 120.200 0.034 0.000 2.204 39 E HA -0.003 4.346 4.350 -0.001 0.000 0.194 39 E C 1.446 178.097 176.600 0.084 0.000 0.989 39 E CA 0.792 57.220 56.400 0.047 0.000 0.824 39 E CB -0.265 29.478 29.700 0.071 0.000 0.756 39 E HN 0.658 nan 8.360 nan 0.000 0.477 40 F N 0.426 120.345 119.950 -0.050 0.000 2.219 40 F HA -0.019 4.508 4.527 -0.001 0.000 0.294 40 F C 1.853 177.630 175.800 -0.038 0.000 1.086 40 F CA 1.354 59.369 58.000 0.025 0.000 1.330 40 F CB -0.156 38.799 39.000 -0.075 0.000 1.047 40 F HN -0.045 nan 8.300 nan 0.000 0.495 41 D N 0.353 120.630 120.400 -0.205 0.000 2.087 41 D HA -0.253 4.387 4.640 -0.001 0.000 0.192 41 D C 2.282 178.462 176.300 -0.200 0.000 0.993 41 D CA 1.849 55.694 54.000 -0.258 0.000 0.828 41 D CB -0.207 40.403 40.800 -0.317 0.000 0.968 41 D HN 0.192 nan 8.370 nan 0.000 0.448 42 K N -0.367 119.928 120.400 -0.175 0.000 2.059 42 K HA -0.178 4.142 4.320 -0.001 0.000 0.212 42 K C 2.110 178.688 176.600 -0.036 0.000 1.050 42 K CA 1.437 57.701 56.287 -0.038 0.000 0.927 42 K CB 0.028 32.515 32.500 -0.022 0.000 0.714 42 K HN 0.067 nan 8.250 nan 0.000 0.447 43 R N -1.903 118.469 120.500 -0.214 0.000 2.280 43 R HA 0.019 4.359 4.340 -0.001 0.000 0.195 43 R C 0.886 176.734 176.300 -0.753 0.000 0.935 43 R CA 0.722 56.544 56.100 -0.464 0.000 1.033 43 R CB 0.362 30.316 30.300 -0.577 0.000 0.964 43 R HN 0.312 nan 8.270 nan 0.000 0.489 44 Y N -2.862 117.206 120.300 -0.387 0.000 2.524 44 Y HA 0.203 4.752 4.550 -0.001 0.000 0.276 44 Y C 1.731 177.438 175.900 -0.321 0.000 1.155 44 Y CA 0.018 57.847 58.100 -0.452 0.000 1.165 44 Y CB 0.717 38.641 38.460 -0.894 0.000 1.306 44 Y HN -0.147 nan 8.280 nan 0.000 0.522 45 T N -2.341 112.110 114.554 -0.171 0.000 3.395 45 T HA 0.037 4.386 4.350 -0.001 0.000 0.230 45 T C 0.112 174.878 174.700 0.110 0.000 0.958 45 T CA 0.727 62.801 62.100 -0.044 0.000 1.377 45 T CB -0.356 68.423 68.868 -0.148 0.000 1.124 45 T HN 0.236 nan 8.240 nan 0.000 0.425 46 H N 1.577 120.638 119.070 -0.016 0.000 2.713 46 H HA -0.200 4.356 4.556 -0.001 0.000 0.311 46 H C 0.914 176.267 175.328 0.041 0.000 1.175 46 H CA 1.567 57.620 56.048 0.009 0.000 1.143 46 H CB -1.395 28.350 29.762 -0.029 0.000 1.434 46 H HN 0.856 nan 8.280 nan 0.000 0.418 47 G N -0.661 108.261 108.800 0.205 0.000 2.222 47 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 47 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 47 G C 0.717 175.704 174.900 0.145 0.000 1.450 47 G CA 0.594 45.791 45.100 0.162 0.000 1.361 47 G HN 0.403 nan 8.290 nan 0.000 0.474 48 R N 0.189 120.747 120.500 0.098 0.000 1.258 48 R HA -0.247 4.093 4.340 -0.001 0.000 0.031 48 R C 1.654 177.921 176.300 -0.056 0.000 0.958 48 R CA 3.901 60.028 56.100 0.045 0.000 1.916 48 R CB -1.858 28.534 30.300 0.153 0.000 0.240 48 R HN 2.787 nan 8.270 nan 0.000 0.707 49 G N -0.881 107.877 108.800 -0.071 0.000 2.500 49 G HA2 0.084 4.044 3.960 -0.001 0.000 0.227 49 G HA3 0.084 4.044 3.960 -0.001 0.000 0.227 49 G C 0.007 174.760 174.900 -0.244 0.000 1.157 49 G CA -0.013 45.007 45.100 -0.132 0.000 0.945 49 G HN 0.154 nan 8.290 nan 0.000 0.518 50 F N 0.487 120.328 119.950 -0.181 0.000 2.173 50 F HA 0.482 5.009 4.527 -0.001 0.000 0.219 50 F C 2.441 178.140 175.800 -0.167 0.000 0.794 50 F CA 0.464 58.283 58.000 -0.302 0.000 1.131 50 F CB -0.093 38.409 39.000 -0.830 0.000 2.087 50 F HN 0.331 nan 8.300 nan 0.000 0.628 51 I N -2.049 118.596 120.570 0.127 0.000 3.463 51 I HA -0.410 3.760 4.170 -0.001 0.000 0.310 51 I C 0.480 176.642 176.117 0.076 0.000 0.870 51 I CA 1.125 62.512 61.300 0.144 0.000 1.735 51 I CB -2.499 35.581 38.000 0.132 0.000 1.234 51 I HN 0.496 nan 8.210 nan 0.000 0.498 52 T N -0.174 114.405 114.554 0.042 0.000 2.983 52 T HA 0.022 4.372 4.350 -0.001 0.000 0.250 52 T C 1.214 175.934 174.700 0.033 0.000 1.037 52 T CA 1.180 63.288 62.100 0.013 0.000 1.142 52 T CB 0.021 68.866 68.868 -0.038 0.000 0.876 52 T HN 0.282 nan 8.240 nan 0.000 0.455 53 K N 1.702 122.131 120.400 0.048 0.000 3.101 53 K HA 0.578 4.898 4.320 -0.001 0.000 0.229 53 K C 0.429 177.128 176.600 0.165 0.000 1.232 53 K CA -0.322 56.017 56.287 0.088 0.000 1.210 53 K CB -0.485 32.059 32.500 0.073 0.000 1.284 53 K HN 0.204 nan 8.250 nan 0.000 0.448 54 A N 0.779 123.690 122.820 0.152 0.000 2.548 54 A HA 0.238 4.558 4.320 -0.001 0.000 0.236 54 A C 0.228 177.906 177.584 0.155 0.000 1.246 54 A CA -0.417 51.730 52.037 0.183 0.000 0.993 54 A CB 0.072 19.174 19.000 0.171 0.000 1.209 54 A HN 0.341 nan 8.150 nan 0.000 0.570 55 I N -1.426 119.213 120.570 0.115 0.000 2.496 55 I HA 0.276 4.445 4.170 -0.001 0.000 0.285 55 I C -0.153 176.025 176.117 0.101 0.000 1.080 55 I CA 0.117 61.484 61.300 0.111 0.000 1.404 55 I CB -0.114 37.933 38.000 0.078 0.000 1.403 55 I HN 0.257 nan 8.210 nan 0.000 0.539 56 N N 2.784 121.546 118.700 0.103 0.000 2.878 56 N HA -0.191 4.549 4.740 -0.001 0.000 0.247 56 N C 1.098 176.656 175.510 0.080 0.000 1.021 56 N CA 1.383 54.477 53.050 0.074 0.000 0.873 56 N CB -1.251 37.265 38.487 0.048 0.000 1.128 56 N HN 0.929 nan 8.380 nan 0.000 0.571 57 S N -1.943 113.832 115.700 0.125 0.000 2.528 57 S HA 0.124 4.593 4.470 -0.001 0.000 0.219 57 S C 0.958 175.648 174.600 0.151 0.000 0.985 57 S CA -0.024 58.260 58.200 0.140 0.000 0.914 57 S CB 0.147 63.463 63.200 0.193 0.000 0.776 57 S HN 0.353 nan 8.310 nan 0.000 0.526 58 c N 4.273 122.947 118.600 0.123 0.000 2.593 58 c HA 0.310 4.879 4.570 -0.001 0.000 0.409 58 c C 2.061 176.159 174.090 0.013 0.000 1.304 58 c CA -0.420 55.946 56.329 0.061 0.000 2.007 58 c CB -0.286 42.232 42.510 0.013 0.000 2.614 58 c HN 0.682 nan 8.230 nan 0.000 0.585 59 H N 0.985 120.074 119.070 0.032 0.000 2.535 59 H HA -0.038 4.517 4.556 -0.001 0.000 0.273 59 H C 1.355 176.687 175.328 0.006 0.000 0.983 59 H CA 1.483 57.538 56.048 0.011 0.000 1.238 59 H CB -0.466 29.309 29.762 0.022 0.000 1.412 59 H HN 0.703 nan 8.280 nan 0.000 0.562 60 T N -1.744 112.593 114.554 -0.361 0.000 3.235 60 T HA 0.194 4.543 4.350 -0.001 0.000 0.251 60 T C 1.377 176.059 174.700 -0.030 0.000 1.060 60 T CA 0.056 62.075 62.100 -0.135 0.000 0.949 60 T CB 0.006 68.797 68.868 -0.129 0.000 1.020 60 T HN 0.156 nan 8.240 nan 0.000 0.564 61 S N 2.056 117.743 115.700 -0.021 0.000 2.436 61 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 61 S C 2.334 176.944 174.600 0.017 0.000 1.014 61 S CA 1.006 59.210 58.200 0.007 0.000 0.950 61 S CB -0.260 62.949 63.200 0.014 0.000 0.784 61 S HN 0.845 nan 8.310 nan 0.000 0.504 62 S N 1.316 117.027 115.700 0.018 0.000 2.453 62 S HA 0.117 4.586 4.470 -0.001 0.000 0.231 62 S C 0.699 175.311 174.600 0.019 0.000 1.005 62 S CA 0.164 58.374 58.200 0.017 0.000 0.949 62 S CB -0.606 62.604 63.200 0.017 0.000 0.774 62 S HN 0.332 nan 8.310 nan 0.000 0.510 63 L N 1.688 122.928 121.223 0.028 0.000 2.461 63 L HA 0.259 4.599 4.340 -0.001 0.000 0.272 63 L C 0.933 177.809 176.870 0.010 0.000 1.197 63 L CA -0.340 54.516 54.840 0.027 0.000 0.836 63 L CB 0.253 42.339 42.059 0.046 0.000 1.105 63 L HN 0.289 nan 8.230 nan 0.000 0.477 64 A N 2.392 125.205 122.820 -0.013 0.000 3.046 64 A HA 0.163 4.483 4.320 -0.001 0.000 0.259 64 A C 0.385 177.932 177.584 -0.063 0.000 1.843 64 A CA -0.322 51.693 52.037 -0.037 0.000 1.451 64 A CB -1.147 17.820 19.000 -0.055 0.000 1.025 64 A HN 0.690 nan 8.150 nan 0.000 0.625 65 T N 3.118 117.664 114.554 -0.013 0.000 2.761 65 T HA 0.355 4.704 4.350 -0.001 0.000 0.296 65 T C -2.417 172.306 174.700 0.038 0.000 0.934 65 T CA -0.718 61.397 62.100 0.025 0.000 1.091 65 T CB 0.532 69.473 68.868 0.122 0.000 0.896 65 T HN 0.310 nan 8.240 nan 0.000 0.515 66 P HA 0.059 nan 4.420 nan 0.000 0.260 66 P C 0.416 177.816 177.300 0.167 0.000 1.172 66 P CA 0.276 63.410 63.100 0.057 0.000 0.760 66 P CB 0.662 32.388 31.700 0.043 0.000 0.773 67 E N 1.138 121.399 120.200 0.102 0.000 2.162 67 E HA -0.022 4.328 4.350 -0.001 0.000 0.193 67 E C 0.207 176.859 176.600 0.087 0.000 0.953 67 E CA 0.520 56.974 56.400 0.090 0.000 0.849 67 E CB 0.162 29.894 29.700 0.054 0.000 0.810 67 E HN 0.639 nan 8.360 nan 0.000 0.470 68 D N -0.658 119.791 120.400 0.082 0.000 2.592 68 D HA 0.094 4.734 4.640 -0.001 0.000 0.259 68 D C 0.689 177.047 176.300 0.097 0.000 1.144 68 D CA -0.733 53.312 54.000 0.075 0.000 1.080 68 D CB 0.542 41.372 40.800 0.050 0.000 1.225 68 D HN -0.320 nan 8.370 nan 0.000 0.619 69 K N -0.693 119.755 120.400 0.080 0.000 2.211 69 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 69 K C 1.131 177.781 176.600 0.083 0.000 1.050 69 K CA 1.104 57.443 56.287 0.087 0.000 0.945 69 K CB 0.013 32.549 32.500 0.061 0.000 0.732 69 K HN 0.359 nan 8.250 nan 0.000 0.451 70 E N 0.567 120.806 120.200 0.064 0.000 2.152 70 E HA -0.090 4.260 4.350 -0.001 0.000 0.192 70 E C 2.003 178.639 176.600 0.059 0.000 0.983 70 E CA 0.950 57.382 56.400 0.054 0.000 0.818 70 E CB 0.053 29.776 29.700 0.038 0.000 0.758 70 E HN 0.327 nan 8.360 nan 0.000 0.467 71 Q N -0.334 119.503 119.800 0.063 0.000 2.123 71 Q HA 0.002 4.342 4.340 -0.001 0.000 0.199 71 Q C 2.148 178.186 176.000 0.064 0.000 0.966 71 Q CA 1.063 56.894 55.803 0.046 0.000 0.845 71 Q CB -0.089 28.670 28.738 0.035 0.000 0.907 71 Q HN 0.291 nan 8.270 nan 0.000 0.439 72 A N 0.904 123.812 122.820 0.147 0.000 1.865 72 A HA -0.284 4.036 4.320 -0.001 0.000 0.217 72 A C 1.921 179.660 177.584 0.259 0.000 1.191 72 A CA 1.700 53.911 52.037 0.290 0.000 0.623 72 A CB -0.637 18.580 19.000 0.362 0.000 0.826 72 A HN 0.318 nan 8.150 nan 0.000 0.444 73 Q N -1.219 118.674 119.800 0.155 0.000 2.368 73 Q HA -0.144 4.196 4.340 -0.001 0.000 0.210 73 Q C 1.896 177.949 176.000 0.089 0.000 0.982 73 Q CA 1.199 57.067 55.803 0.108 0.000 0.884 73 Q CB 0.021 28.802 28.738 0.071 0.000 0.933 73 Q HN 0.618 nan 8.270 nan 0.000 0.460 74 Q N -1.000 118.846 119.800 0.076 0.000 2.396 74 Q HA 0.121 4.461 4.340 -0.001 0.000 0.209 74 Q C 0.230 176.251 176.000 0.035 0.000 0.906 74 Q CA 0.142 55.970 55.803 0.042 0.000 0.927 74 Q CB 0.425 29.174 28.738 0.018 0.000 1.069 74 Q HN 0.402 nan 8.270 nan 0.000 0.523 75 M N 1.540 121.175 119.600 0.059 0.000 2.249 75 M HA 0.173 4.653 4.480 -0.001 0.000 0.351 75 M C -0.105 176.267 176.300 0.119 0.000 1.180 75 M CA -0.392 54.911 55.300 0.006 0.000 1.127 75 M CB 0.789 33.229 32.600 -0.267 0.000 1.546 75 M HN -0.157 nan 8.290 nan 0.000 0.461 76 N N 3.108 121.842 118.700 0.057 0.000 2.454 76 N HA -0.073 4.666 4.740 -0.001 0.000 0.260 76 N C 0.688 176.301 175.510 0.172 0.000 1.218 76 N CA 0.249 53.351 53.050 0.087 0.000 0.904 76 N CB 0.885 39.395 38.487 0.038 0.000 1.065 76 N HN 0.780 nan 8.380 nan 0.000 0.462 77 Q N 4.522 124.414 119.800 0.153 0.000 2.170 77 Q HA -0.221 4.118 4.340 -0.001 0.000 0.203 77 Q C 0.803 176.899 176.000 0.160 0.000 0.976 77 Q CA 1.749 57.649 55.803 0.163 0.000 0.858 77 Q CB -0.121 28.669 28.738 0.087 0.000 0.907 77 Q HN 0.852 nan 8.270 nan 0.000 0.433 78 K N -0.615 119.853 120.400 0.113 0.000 2.262 78 K HA -0.007 4.313 4.320 -0.001 0.000 0.200 78 K C 1.277 177.928 176.600 0.085 0.000 1.049 78 K CA 0.911 57.253 56.287 0.092 0.000 0.979 78 K CB 0.142 32.683 32.500 0.069 0.000 0.773 78 K HN -0.007 nan 8.250 nan 0.000 0.474 79 D N 0.930 121.373 120.400 0.072 0.000 2.149 79 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 79 D C 1.669 177.986 176.300 0.029 0.000 0.972 79 D CA 0.771 54.787 54.000 0.027 0.000 0.835 79 D CB -0.237 40.550 40.800 -0.021 0.000 0.966 79 D HN 0.155 nan 8.370 nan 0.000 0.476 80 F N 1.219 121.138 119.950 -0.051 0.000 2.065 80 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 80 F C 2.398 178.160 175.800 -0.062 0.000 1.112 80 F CA 0.941 58.883 58.000 -0.096 0.000 1.212 80 F CB -0.054 38.893 39.000 -0.089 0.000 0.975 80 F HN -0.104 nan 8.300 nan 0.000 0.476 81 L N -1.041 120.331 121.223 0.248 0.000 2.042 81 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 81 L C 2.462 179.386 176.870 0.091 0.000 1.076 81 L CA 1.373 56.295 54.840 0.137 0.000 0.749 81 L CB -0.744 41.367 42.059 0.088 0.000 0.893 81 L HN 0.050 nan 8.230 nan 0.000 0.432 82 S N -0.341 115.403 115.700 0.074 0.000 2.399 82 S HA -0.119 4.350 4.470 -0.001 0.000 0.231 82 S C 1.862 176.492 174.600 0.050 0.000 1.022 82 S CA 0.747 58.976 58.200 0.049 0.000 0.983 82 S CB -0.185 63.038 63.200 0.039 0.000 0.803 82 S HN 0.273 nan 8.310 nan 0.000 0.480 83 L N 1.582 122.832 121.223 0.045 0.000 2.083 83 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 83 L C 1.843 178.766 176.870 0.088 0.000 1.083 83 L CA 1.606 56.465 54.840 0.032 0.000 0.752 83 L CB -0.829 41.187 42.059 -0.071 0.000 0.899 83 L HN 0.299 nan 8.230 nan 0.000 0.433 84 I N -1.029 119.616 120.570 0.125 0.000 2.353 84 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 84 I C 2.609 178.779 176.117 0.088 0.000 1.119 84 I CA 0.797 62.188 61.300 0.151 0.000 1.417 84 I CB -0.949 37.138 38.000 0.146 0.000 1.078 84 I HN 0.066 nan 8.210 nan 0.000 0.421 85 V N 0.581 120.524 119.914 0.048 0.000 2.323 85 V HA -0.205 3.915 4.120 -0.001 0.000 0.244 85 V C 2.601 178.671 176.094 -0.039 0.000 1.041 85 V CA 1.709 64.010 62.300 0.001 0.000 1.025 85 V CB -0.664 31.155 31.823 -0.007 0.000 0.656 85 V HN 0.343 nan 8.190 nan 0.000 0.451 86 S N 0.423 116.118 115.700 -0.008 0.000 2.368 86 S HA -0.218 4.252 4.470 -0.001 0.000 0.226 86 S C 1.945 176.528 174.600 -0.029 0.000 1.044 86 S CA 1.843 60.029 58.200 -0.023 0.000 1.062 86 S CB -0.410 62.845 63.200 0.092 0.000 0.931 86 S HN 0.389 nan 8.310 nan 0.000 0.440 87 I N 1.537 122.152 120.570 0.074 0.000 2.118 87 I HA -0.189 3.980 4.170 -0.001 0.000 0.241 87 I C 2.286 178.518 176.117 0.191 0.000 1.070 87 I CA 1.382 62.778 61.300 0.161 0.000 1.327 87 I CB -1.602 36.525 38.000 0.212 0.000 1.034 87 I HN 0.269 nan 8.210 nan 0.000 0.405 88 L N 0.122 121.408 121.223 0.107 0.000 1.970 88 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 88 L C 2.890 179.769 176.870 0.014 0.000 1.071 88 L CA 1.529 56.425 54.840 0.093 0.000 0.751 88 L CB -0.528 41.549 42.059 0.030 0.000 0.889 88 L HN 0.184 nan 8.230 nan 0.000 0.432 89 R N -0.683 119.704 120.500 -0.189 0.000 2.113 89 R HA -0.235 4.105 4.340 -0.001 0.000 0.244 89 R C 2.454 178.563 176.300 -0.319 0.000 1.142 89 R CA 1.733 57.606 56.100 -0.378 0.000 0.953 89 R CB -0.901 28.895 30.300 -0.839 0.000 0.860 89 R HN 0.281 nan 8.270 nan 0.000 0.438 90 S N -0.463 115.035 115.700 -0.338 0.000 2.428 90 S HA -0.191 4.279 4.470 -0.001 0.000 0.240 90 S C 1.160 175.706 174.600 -0.091 0.000 1.036 90 S CA 1.286 59.448 58.200 -0.063 0.000 1.009 90 S CB -0.163 63.073 63.200 0.060 0.000 0.803 90 S HN 0.519 nan 8.310 nan 0.000 0.486 91 W N 0.968 122.295 121.300 0.045 0.000 3.220 91 W HA 0.385 5.045 4.660 -0.000 0.000 0.328 91 W C 1.875 178.406 176.519 0.020 0.000 1.205 91 W CA -0.616 56.766 57.345 0.061 0.000 1.773 91 W CB 0.007 29.493 29.460 0.043 0.000 1.086 91 W HN 0.217 nan 8.180 nan 0.000 0.622 92 N N 0.893 119.695 118.700 0.170 0.000 2.025 92 N HA -0.188 4.552 4.740 -0.001 0.000 0.194 92 N C 1.572 177.158 175.510 0.127 0.000 1.044 92 N CA 1.684 54.805 53.050 0.119 0.000 0.851 92 N CB -0.538 37.974 38.487 0.042 0.000 1.036 92 N HN 0.156 nan 8.380 nan 0.000 0.422 93 E N 0.178 120.420 120.200 0.069 0.000 2.077 93 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 93 E C -0.702 176.005 176.600 0.178 0.000 0.989 93 E CA 0.980 57.443 56.400 0.105 0.000 0.800 93 E CB -1.480 28.221 29.700 0.003 0.000 0.746 93 E HN 0.465 nan 8.360 nan 0.000 0.452 94 P HA -0.109 nan 4.420 nan 0.000 0.216 94 P C 1.967 179.360 177.300 0.155 0.000 1.153 94 P CA 0.963 64.052 63.100 -0.017 0.000 0.848 94 P CB -0.115 31.497 31.700 -0.146 0.000 0.787 95 L N -1.747 119.627 121.223 0.252 0.000 1.990 95 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 95 L C 2.873 179.831 176.870 0.146 0.000 1.072 95 L CA 1.952 56.903 54.840 0.185 0.000 0.755 95 L CB -1.311 40.855 42.059 0.179 0.000 0.889 95 L HN -0.074 nan 8.230 nan 0.000 0.432 96 Y N 0.199 120.534 120.300 0.059 0.000 2.081 96 Y HA -0.356 4.194 4.550 -0.001 0.000 0.280 96 Y C 2.848 178.728 175.900 -0.033 0.000 1.163 96 Y CA 1.958 60.059 58.100 0.002 0.000 1.135 96 Y CB -0.435 38.013 38.460 -0.020 0.000 0.970 96 Y HN 0.203 nan 8.280 nan 0.000 0.498 97 H N -0.798 118.278 119.070 0.011 0.000 2.353 97 H HA -0.204 4.351 4.556 -0.001 0.000 0.300 97 H C 2.497 177.735 175.328 -0.151 0.000 1.090 97 H CA 1.531 57.517 56.048 -0.103 0.000 1.327 97 H CB -0.422 29.277 29.762 -0.105 0.000 1.383 97 H HN 0.339 nan 8.280 nan 0.000 0.508 98 L N 0.946 122.167 121.223 -0.002 0.000 1.963 98 L HA -0.217 4.122 4.340 -0.001 0.000 0.220 98 L C 2.573 179.413 176.870 -0.050 0.000 1.076 98 L CA 1.589 56.393 54.840 -0.059 0.000 0.772 98 L CB -0.816 41.215 42.059 -0.048 0.000 0.892 98 L HN 0.085 nan 8.230 nan 0.000 0.435 99 V N -0.217 119.647 119.914 -0.083 0.000 2.252 99 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 99 V C 2.633 178.637 176.094 -0.150 0.000 1.056 99 V CA 2.391 64.626 62.300 -0.107 0.000 1.022 99 V CB -1.062 30.678 31.823 -0.139 0.000 0.641 99 V HN 0.531 nan 8.190 nan 0.000 0.445 100 T N -0.732 113.658 114.554 -0.273 0.000 2.652 100 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 100 T C 1.917 176.543 174.700 -0.123 0.000 1.039 100 T CA 1.859 63.791 62.100 -0.279 0.000 1.153 100 T CB -0.275 68.314 68.868 -0.466 0.000 0.863 100 T HN 0.412 nan 8.240 nan 0.000 0.428 101 E N 0.135 120.300 120.200 -0.059 0.000 2.347 101 E HA -0.008 4.342 4.350 -0.001 0.000 0.196 101 E C 1.940 178.583 176.600 0.072 0.000 1.008 101 E CA 0.230 56.653 56.400 0.039 0.000 0.852 101 E CB -0.115 29.657 29.700 0.120 0.000 0.783 101 E HN 0.252 nan 8.360 nan 0.000 0.505 102 V N -0.539 119.406 119.914 0.052 0.000 2.825 102 V HA 0.007 4.127 4.120 -0.001 0.000 0.246 102 V C 2.206 178.313 176.094 0.022 0.000 1.068 102 V CA 1.279 63.613 62.300 0.057 0.000 1.088 102 V CB -0.126 31.737 31.823 0.067 0.000 0.733 102 V HN 0.122 nan 8.190 nan 0.000 0.468 103 R N 0.844 121.339 120.500 -0.007 0.000 2.054 103 R HA 0.010 4.349 4.340 -0.001 0.000 0.223 103 R C 1.862 178.154 176.300 -0.013 0.000 1.176 103 R CA 1.500 57.591 56.100 -0.015 0.000 0.934 103 R CB -0.686 29.590 30.300 -0.040 0.000 0.828 103 R HN 0.451 nan 8.270 nan 0.000 0.441 104 G N -1.557 107.227 108.800 -0.028 0.000 3.424 104 G HA2 0.323 4.283 3.960 -0.001 0.000 0.263 104 G HA3 0.323 4.283 3.960 -0.001 0.000 0.263 104 G C 0.320 175.214 174.900 -0.009 0.000 1.310 104 G CA 0.547 45.634 45.100 -0.021 0.000 1.089 104 G HN 0.448 nan 8.290 nan 0.000 0.534 105 M N -1.261 118.341 119.600 0.002 0.000 1.848 105 M HA 0.464 4.944 4.480 -0.001 0.000 0.328 105 M C 0.557 176.864 176.300 0.011 0.000 0.897 105 M CA 0.080 55.386 55.300 0.011 0.000 1.130 105 M CB -0.032 32.581 32.600 0.023 0.000 2.171 105 M HN 0.213 nan 8.290 nan 0.000 0.762 106 Q N 3.475 123.282 119.800 0.012 0.000 2.304 106 Q HA 0.384 4.724 4.340 -0.001 0.000 0.260 106 Q C -0.030 175.980 176.000 0.016 0.000 0.965 106 Q CA -0.146 55.662 55.803 0.009 0.000 0.898 106 Q CB 0.680 29.427 28.738 0.014 0.000 1.196 106 Q HN 0.660 nan 8.270 nan 0.000 0.402 107 E N 3.564 123.774 120.200 0.017 0.000 2.104 107 E HA 0.322 4.671 4.350 -0.001 0.000 0.278 107 E C -0.634 175.983 176.600 0.028 0.000 1.127 107 E CA 0.188 56.599 56.400 0.020 0.000 0.897 107 E CB 0.055 29.765 29.700 0.017 0.000 1.043 107 E HN 0.839 nan 8.360 nan 0.000 0.410 108 A N 4.323 127.158 122.820 0.024 0.000 2.060 108 A HA -0.128 4.191 4.320 -0.001 0.000 0.267 108 A C -2.045 175.565 177.584 0.043 0.000 1.378 108 A CA 0.235 52.288 52.037 0.027 0.000 0.733 108 A CB -1.588 17.424 19.000 0.020 0.000 1.188 108 A HN 0.700 nan 8.150 nan 0.000 0.311 109 P HA 0.592 nan 4.420 nan 0.000 0.278 109 P C 0.323 177.664 177.300 0.069 0.000 1.266 109 P CA -0.153 62.992 63.100 0.074 0.000 0.807 109 P CB 0.973 32.709 31.700 0.059 0.000 1.094 110 E N -0.160 120.095 120.200 0.092 0.000 3.362 110 E HA 0.550 4.899 4.350 -0.001 0.000 0.253 110 E C 0.784 177.418 176.600 0.057 0.000 0.962 110 E CA -0.562 55.878 56.400 0.065 0.000 1.399 110 E CB -0.096 29.643 29.700 0.064 0.000 1.668 110 E HN 0.341 nan 8.360 nan 0.000 0.563 111 A N 0.232 123.081 122.820 0.047 0.000 2.302 111 A HA 0.161 4.481 4.320 -0.001 0.000 0.219 111 A C 1.407 179.020 177.584 0.049 0.000 1.243 111 A CA 0.081 52.142 52.037 0.040 0.000 0.856 111 A CB -0.812 18.206 19.000 0.030 0.000 0.893 111 A HN 0.494 nan 8.150 nan 0.000 0.491 112 I N -1.042 119.572 120.570 0.073 0.000 2.546 112 I HA -0.182 3.987 4.170 -0.001 0.000 0.255 112 I C 2.284 178.436 176.117 0.058 0.000 1.163 112 I CA 0.655 62.006 61.300 0.085 0.000 1.457 112 I CB -0.160 37.932 38.000 0.154 0.000 1.092 112 I HN 0.453 nan 8.210 nan 0.000 0.434 113 L N 1.103 122.358 121.223 0.054 0.000 2.027 113 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 113 L C 2.749 179.629 176.870 0.017 0.000 1.074 113 L CA 2.222 57.081 54.840 0.032 0.000 0.745 113 L CB -0.701 41.376 42.059 0.030 0.000 0.898 113 L HN 0.299 nan 8.230 nan 0.000 0.433 114 S N 0.091 115.804 115.700 0.021 0.000 2.400 114 S HA -0.236 4.234 4.470 -0.001 0.000 0.232 114 S C 1.681 176.289 174.600 0.013 0.000 1.025 114 S CA 1.406 59.617 58.200 0.018 0.000 0.993 114 S CB -0.783 62.431 63.200 0.024 0.000 0.808 114 S HN 0.737 nan 8.310 nan 0.000 0.478 115 K N 0.772 121.176 120.400 0.006 0.000 2.374 115 K HA 0.528 4.848 4.320 -0.001 0.000 0.196 115 K C 1.779 178.354 176.600 -0.041 0.000 1.023 115 K CA 0.532 56.808 56.287 -0.018 0.000 1.103 115 K CB 0.047 32.534 32.500 -0.022 0.000 0.848 115 K HN 0.353 nan 8.250 nan 0.000 0.528 116 A N 1.635 124.442 122.820 -0.022 0.000 1.861 116 A HA 0.029 4.349 4.320 -0.001 0.000 0.212 116 A C 2.261 179.829 177.584 -0.028 0.000 1.199 116 A CA 0.651 52.669 52.037 -0.031 0.000 0.613 116 A CB -0.587 18.404 19.000 -0.015 0.000 0.846 116 A HN 0.058 nan 8.150 nan 0.000 0.446 117 V N 0.699 120.604 119.914 -0.015 0.000 2.324 117 V HA -0.291 3.828 4.120 -0.001 0.000 0.250 117 V C 2.595 178.691 176.094 0.003 0.000 1.060 117 V CA 2.332 64.629 62.300 -0.006 0.000 1.042 117 V CB -0.785 31.039 31.823 0.001 0.000 0.650 117 V HN 0.523 nan 8.190 nan 0.000 0.450 118 E N -0.063 120.137 120.200 -0.001 0.000 2.058 118 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 118 E C 2.149 178.736 176.600 -0.021 0.000 0.997 118 E CA 1.791 58.199 56.400 0.013 0.000 0.801 118 E CB -0.234 29.473 29.700 0.011 0.000 0.746 118 E HN 0.639 nan 8.360 nan 0.000 0.450 119 I N 0.919 121.443 120.570 -0.077 0.000 2.163 119 I HA -0.227 3.943 4.170 -0.001 0.000 0.240 119 I C 2.615 178.709 176.117 -0.038 0.000 1.081 119 I CA 0.933 62.172 61.300 -0.103 0.000 1.353 119 I CB -0.449 37.463 38.000 -0.147 0.000 1.054 119 I HN 0.042 nan 8.210 nan 0.000 0.407 120 E N 1.102 121.296 120.200 -0.011 0.000 2.086 120 E HA -0.340 4.009 4.350 -0.001 0.000 0.205 120 E C 2.077 178.701 176.600 0.040 0.000 1.027 120 E CA 2.167 58.586 56.400 0.032 0.000 0.830 120 E CB -0.158 29.568 29.700 0.043 0.000 0.751 120 E HN 0.530 nan 8.360 nan 0.000 0.456 121 E N -0.470 119.751 120.200 0.035 0.000 2.047 121 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 121 E C 2.038 178.663 176.600 0.042 0.000 0.987 121 E CA 0.805 57.231 56.400 0.043 0.000 0.799 121 E CB 0.122 29.849 29.700 0.046 0.000 0.752 121 E HN 0.180 nan 8.360 nan 0.000 0.449 122 Q N -0.158 119.670 119.800 0.046 0.000 2.364 122 Q HA -0.071 4.269 4.340 -0.001 0.000 0.207 122 Q C 1.998 178.016 176.000 0.031 0.000 0.970 122 Q CA 1.095 56.934 55.803 0.061 0.000 0.888 122 Q CB -0.036 28.764 28.738 0.102 0.000 0.951 122 Q HN 0.296 nan 8.270 nan 0.000 0.469 123 T N 0.931 115.492 114.554 0.013 0.000 2.698 123 T HA -0.058 4.292 4.350 -0.001 0.000 0.260 123 T C 1.773 176.483 174.700 0.017 0.000 1.044 123 T CA 0.858 62.962 62.100 0.007 0.000 1.149 123 T CB 0.007 68.880 68.868 0.008 0.000 0.864 123 T HN 0.239 nan 8.240 nan 0.000 0.419 124 K N 0.809 121.225 120.400 0.026 0.000 2.089 124 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 124 K C 2.514 179.121 176.600 0.011 0.000 1.048 124 K CA 1.429 57.728 56.287 0.019 0.000 0.926 124 K CB -0.176 32.338 32.500 0.025 0.000 0.714 124 K HN 0.133 nan 8.250 nan 0.000 0.448 125 R N 0.759 121.269 120.500 0.017 0.000 2.120 125 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 125 R C 2.259 178.560 176.300 0.003 0.000 1.123 125 R CA 0.993 57.101 56.100 0.013 0.000 0.975 125 R CB -0.098 30.217 30.300 0.024 0.000 0.866 125 R HN 0.132 nan 8.270 nan 0.000 0.446 126 L N 0.238 121.464 121.223 0.005 0.000 2.209 126 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 126 L C 1.887 178.745 176.870 -0.021 0.000 1.094 126 L CA 1.217 56.053 54.840 -0.007 0.000 0.790 126 L CB -0.238 41.822 42.059 0.002 0.000 0.932 126 L HN 0.221 nan 8.230 nan 0.000 0.447 127 L N -0.451 120.764 121.223 -0.014 0.000 2.046 127 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 127 L C 2.521 179.374 176.870 -0.028 0.000 1.077 127 L CA 1.788 56.615 54.840 -0.021 0.000 0.747 127 L CB -0.249 41.801 42.059 -0.015 0.000 0.896 127 L HN 0.478 nan 8.230 nan 0.000 0.432 128 E N -0.602 119.585 120.200 -0.021 0.000 2.085 128 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 128 E C 1.945 178.524 176.600 -0.037 0.000 0.994 128 E CA 1.246 57.632 56.400 -0.024 0.000 0.801 128 E CB -0.230 29.461 29.700 -0.015 0.000 0.743 128 E HN 0.619 nan 8.360 nan 0.000 0.453 129 G N 0.050 108.824 108.800 -0.043 0.000 2.511 129 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 129 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 129 G C 1.414 176.257 174.900 -0.096 0.000 1.133 129 G CA 0.190 45.251 45.100 -0.064 0.000 0.792 129 G HN 0.153 nan 8.290 nan 0.000 0.539 130 M N 0.485 120.034 119.600 -0.085 0.000 2.419 130 M HA 0.147 4.627 4.480 -0.001 0.000 0.264 130 M C 2.112 178.361 176.300 -0.084 0.000 1.082 130 M CA 0.554 55.793 55.300 -0.101 0.000 1.119 130 M CB -0.493 32.066 32.600 -0.069 0.000 1.398 130 M HN 0.334 nan 8.290 nan 0.000 0.453 131 E N -0.227 119.935 120.200 -0.064 0.000 2.158 131 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 131 E C 1.911 178.471 176.600 -0.066 0.000 0.982 131 E CA 0.559 56.927 56.400 -0.054 0.000 0.823 131 E CB 0.043 29.721 29.700 -0.037 0.000 0.766 131 E HN 0.201 nan 8.360 nan 0.000 0.468 132 L N 0.739 121.920 121.223 -0.071 0.000 2.042 132 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 132 L C 2.271 179.084 176.870 -0.095 0.000 1.076 132 L CA 1.204 55.999 54.840 -0.075 0.000 0.749 132 L CB -0.345 41.674 42.059 -0.067 0.000 0.893 132 L HN 0.215 nan 8.230 nan 0.000 0.432 133 I N -1.739 118.760 120.570 -0.120 0.000 2.333 133 I HA -0.125 4.044 4.170 -0.001 0.000 0.246 133 I C 2.211 178.267 176.117 -0.102 0.000 1.106 133 I CA 1.193 62.411 61.300 -0.136 0.000 1.411 133 I CB -0.274 37.569 38.000 -0.263 0.000 1.082 133 I HN -0.037 nan 8.210 nan 0.000 0.420 134 V N 0.299 120.158 119.914 -0.091 0.000 2.392 134 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 134 V C 2.749 178.774 176.094 -0.116 0.000 1.059 134 V CA 2.165 64.424 62.300 -0.067 0.000 1.051 134 V CB -1.237 30.560 31.823 -0.043 0.000 0.658 134 V HN 0.619 nan 8.190 nan 0.000 0.455 135 S N -1.088 114.530 115.700 -0.137 0.000 2.368 135 S HA -0.297 4.173 4.470 -0.001 0.000 0.225 135 S C 2.087 176.465 174.600 -0.372 0.000 1.030 135 S CA 2.140 60.209 58.200 -0.219 0.000 0.999 135 S CB -0.198 62.920 63.200 -0.137 0.000 0.844 135 S HN 0.694 nan 8.310 nan 0.000 0.459 136 Q N 0.073 119.745 119.800 -0.214 0.000 2.084 136 Q HA -0.003 4.336 4.340 -0.001 0.000 0.202 136 Q C 0.644 176.552 176.000 -0.153 0.000 0.978 136 Q CA 1.213 56.919 55.803 -0.161 0.000 0.844 136 Q CB -0.051 28.651 28.738 -0.060 0.000 0.898 136 Q HN 0.399 nan 8.270 nan 0.000 0.426 137 V N 2.165 122.017 119.914 -0.104 0.000 2.339 137 V HA 0.138 4.257 4.120 -0.001 0.000 0.261 137 V C -1.095 174.969 176.094 -0.049 0.000 1.058 137 V CA -0.553 61.736 62.300 -0.017 0.000 0.897 137 V CB 0.075 31.923 31.823 0.040 0.000 1.052 137 V HN 0.359 nan 8.190 nan 0.000 0.480 138 H N 7.409 126.494 119.070 0.024 0.000 2.886 138 H HA 0.330 4.886 4.556 -0.001 0.000 0.329 138 H C -2.296 173.046 175.328 0.023 0.000 1.044 138 H CA -0.803 55.257 56.048 0.021 0.000 1.456 138 H CB 0.532 30.304 29.762 0.016 0.000 1.464 138 H HN 0.541 nan 8.280 nan 0.000 0.573 139 P HA 0.153 nan 4.420 nan 0.000 0.300 139 P C 0.047 177.396 177.300 0.081 0.000 1.326 139 P CA -0.669 62.477 63.100 0.077 0.000 0.844 139 P CB 1.621 33.349 31.700 0.048 0.000 0.992 140 E N 0.156 120.394 120.200 0.062 0.000 2.478 140 E HA -0.006 4.344 4.350 -0.001 0.000 0.194 140 E C 1.117 177.739 176.600 0.037 0.000 1.045 140 E CA 0.495 56.924 56.400 0.048 0.000 0.868 140 E CB 0.048 29.769 29.700 0.036 0.000 0.885 140 E HN 0.445 nan 8.360 nan 0.000 0.505 141 T N 0.667 115.243 114.554 0.036 0.000 5.079 141 T HA 0.124 4.474 4.350 -0.001 0.000 0.289 141 T C 0.450 175.169 174.700 0.031 0.000 0.923 141 T CA 0.265 62.382 62.100 0.029 0.000 1.458 141 T CB 0.406 69.289 68.868 0.025 0.000 1.841 141 T HN 0.138 nan 8.240 nan 0.000 0.357 148 P HA 0.348 nan 4.420 nan 0.000 0.267 148 P C -1.011 176.393 177.300 0.174 0.000 1.205 148 P CA -0.072 63.096 63.100 0.113 0.000 0.765 148 P CB 1.898 33.683 31.700 0.140 0.000 0.828 149 V N 4.176 124.132 119.914 0.070 0.000 2.443 149 V HA 0.522 4.642 4.120 -0.001 0.000 0.293 149 V C -0.779 175.376 176.094 0.102 0.000 1.021 149 V CA -0.283 62.046 62.300 0.048 0.000 0.848 149 V CB 1.548 33.349 31.823 -0.037 0.000 0.998 149 V HN 0.756 nan 8.190 nan 0.000 0.424 150 W N 3.202 124.295 121.300 -0.344 0.000 3.419 150 W HA 0.601 5.260 4.660 -0.001 0.000 0.298 150 W C 0.196 176.358 176.519 -0.595 0.000 1.260 150 W CA -0.168 56.953 57.345 -0.374 0.000 1.199 150 W CB 2.216 31.527 29.460 -0.249 0.000 1.349 150 W HN 0.494 nan 8.180 nan 0.000 0.557 151 S N 1.432 116.438 115.700 -1.155 0.000 2.874 151 S HA 0.292 4.762 4.470 -0.001 0.000 0.257 151 S C 0.519 174.315 174.600 -1.339 0.000 0.975 151 S CA 0.006 57.586 58.200 -1.034 0.000 1.326 151 S CB -0.110 62.649 63.200 -0.734 0.000 1.215 151 S HN 1.062 nan 8.310 nan 0.000 0.679 152 G N 2.792 110.200 108.800 -2.321 0.000 2.093 152 G HA2 0.353 4.312 3.960 -0.001 0.000 0.250 152 G HA3 0.353 4.312 3.960 -0.001 0.000 0.250 152 G C -0.509 173.855 174.900 -0.894 0.000 1.056 152 G CA 0.334 44.415 45.100 -1.698 0.000 0.916 152 G HN 0.583 nan 8.290 nan 0.000 0.421 153 L N 5.767 126.684 121.223 -0.511 0.000 2.580 153 L HA 0.408 4.747 4.340 -0.001 0.000 0.266 153 L C -2.197 174.617 176.870 -0.094 0.000 0.955 153 L CA -1.537 53.124 54.840 -0.298 0.000 0.886 153 L CB 2.528 44.349 42.059 -0.397 0.000 1.263 153 L HN 0.435 nan 8.230 nan 0.000 0.406 154 P HA 0.240 nan 4.420 nan 0.000 0.275 154 P C 0.115 177.531 177.300 0.194 0.000 1.228 154 P CA -0.165 63.005 63.100 0.117 0.000 0.786 154 P CB 1.153 32.942 31.700 0.148 0.000 0.927 155 S N 3.168 118.947 115.700 0.131 0.000 2.375 155 S HA 0.131 4.600 4.470 -0.001 0.000 0.231 155 S C 0.871 175.525 174.600 0.090 0.000 1.319 155 S CA -0.522 57.749 58.200 0.118 0.000 0.983 155 S CB -0.865 62.377 63.200 0.071 0.000 0.889 155 S HN 0.495 nan 8.310 nan 0.000 0.489 160 D N 0.635 121.053 120.400 0.029 0.000 2.588 160 D HA 0.610 5.250 4.640 -0.001 0.000 0.268 160 D C -0.256 176.069 176.300 0.043 0.000 1.176 160 D CA 0.646 54.672 54.000 0.043 0.000 1.080 160 D CB 1.325 42.146 40.800 0.035 0.000 1.186 160 D HN 0.860 nan 8.370 nan 0.000 0.619 161 E N 0.213 120.444 120.200 0.052 0.000 7.393 161 E HA -0.168 4.181 4.350 -0.001 0.000 0.240 161 E C 0.600 177.256 176.600 0.093 0.000 0.908 161 E CA 0.552 56.987 56.400 0.059 0.000 1.573 161 E CB -0.266 29.465 29.700 0.051 0.000 0.911 161 E HN 0.608 nan 8.360 nan 0.000 0.268 162 E N 1.767 122.025 120.200 0.096 0.000 2.204 162 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 162 E C 1.526 178.240 176.600 0.190 0.000 0.990 162 E CA 1.381 57.873 56.400 0.153 0.000 0.821 162 E CB -0.039 29.692 29.700 0.051 0.000 0.750 162 E HN 0.292 nan 8.360 nan 0.000 0.477 163 S N 0.188 115.965 115.700 0.128 0.000 2.423 163 S HA -0.081 4.389 4.470 -0.001 0.000 0.231 163 S C 1.989 176.693 174.600 0.173 0.000 1.014 163 S CA 1.103 59.385 58.200 0.136 0.000 0.965 163 S CB -0.138 63.117 63.200 0.092 0.000 0.785 163 S HN 0.302 nan 8.310 nan 0.000 0.495 164 R N 0.578 121.173 120.500 0.158 0.000 2.080 164 R HA 0.187 4.526 4.340 -0.001 0.000 0.222 164 R C 1.943 178.377 176.300 0.224 0.000 1.107 164 R CA 1.174 57.373 56.100 0.165 0.000 0.980 164 R CB -0.139 30.216 30.300 0.092 0.000 0.879 164 R HN 0.547 nan 8.270 nan 0.000 0.439 165 L N -0.950 120.392 121.223 0.198 0.000 2.629 165 L HA 0.381 4.721 4.340 -0.001 0.000 0.230 165 L C 1.550 178.625 176.870 0.341 0.000 1.151 165 L CA 0.298 55.286 54.840 0.247 0.000 0.924 165 L CB 0.639 42.787 42.059 0.148 0.000 1.137 165 L HN 0.002 nan 8.230 nan 0.000 0.457 166 S N 0.618 116.579 115.700 0.436 0.000 2.395 166 S HA 0.069 4.538 4.470 -0.001 0.000 0.225 166 S C 2.126 176.965 174.600 0.399 0.000 1.027 166 S CA 1.011 59.542 58.200 0.552 0.000 0.965 166 S CB 0.015 63.538 63.200 0.539 0.000 0.812 166 S HN 0.652 nan 8.310 nan 0.000 0.482 167 A N 0.114 123.132 122.820 0.329 0.000 1.897 167 A HA 0.069 4.389 4.320 -0.001 0.000 0.215 167 A C 1.896 179.578 177.584 0.165 0.000 1.181 167 A CA 1.244 53.430 52.037 0.248 0.000 0.620 167 A CB -1.122 18.001 19.000 0.205 0.000 0.821 167 A HN 0.622 nan 8.150 nan 0.000 0.443 168 Y N -1.657 118.657 120.300 0.023 0.000 2.128 168 Y HA -0.288 4.262 4.550 -0.001 0.000 0.284 168 Y C 2.327 178.075 175.900 -0.253 0.000 1.154 168 Y CA 2.087 60.077 58.100 -0.184 0.000 1.149 168 Y CB -0.779 37.496 38.460 -0.308 0.000 0.976 168 Y HN 0.512 nan 8.280 nan 0.000 0.505 169 Y N 1.271 121.558 120.300 -0.022 0.000 2.165 169 Y HA -0.319 4.230 4.550 -0.001 0.000 0.286 169 Y C 2.004 178.009 175.900 0.175 0.000 1.155 169 Y CA 2.018 60.124 58.100 0.009 0.000 1.164 169 Y CB -0.437 37.946 38.460 -0.129 0.000 0.978 169 Y HN 0.130 nan 8.280 nan 0.000 0.513 170 N N 0.164 119.051 118.700 0.312 0.000 2.270 170 N HA -0.143 4.597 4.740 -0.001 0.000 0.181 170 N C 1.778 177.430 175.510 0.237 0.000 1.016 170 N CA 1.247 54.486 53.050 0.315 0.000 0.870 170 N CB -0.728 37.956 38.487 0.328 0.000 0.979 170 N HN 0.417 nan 8.380 nan 0.000 0.431 171 L N 0.746 122.053 121.223 0.139 0.000 2.017 171 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 171 L C 1.881 178.846 176.870 0.158 0.000 1.073 171 L CA 1.274 56.207 54.840 0.154 0.000 0.745 171 L CB -0.554 41.493 42.059 -0.019 0.000 0.894 171 L HN 0.030 nan 8.230 nan 0.000 0.432 172 L N -0.228 121.011 121.223 0.027 0.000 1.989 172 L HA -0.304 4.036 4.340 -0.001 0.000 0.211 172 L C 2.711 179.633 176.870 0.086 0.000 1.071 172 L CA 2.364 57.241 54.840 0.061 0.000 0.749 172 L CB -1.775 40.304 42.059 0.033 0.000 0.890 172 L HN 0.599 nan 8.230 nan 0.000 0.431 173 H N -1.078 117.973 119.070 -0.032 0.000 2.387 173 H HA -0.194 4.362 4.556 -0.001 0.000 0.299 173 H C 2.054 177.259 175.328 -0.204 0.000 1.099 173 H CA 2.127 57.977 56.048 -0.329 0.000 1.315 173 H CB 0.464 30.115 29.762 -0.185 0.000 1.380 173 H HN 0.381 nan 8.280 nan 0.000 0.513 174 c N 0.209 118.748 118.600 -0.103 0.000 2.590 174 c HA 0.044 4.613 4.570 -0.001 0.000 0.272 174 c C 2.701 176.823 174.090 0.052 0.000 1.338 174 c CA -0.198 56.114 56.329 -0.029 0.000 1.746 174 c CB -0.713 41.934 42.510 0.229 0.000 2.020 174 c HN 0.487 nan 8.230 nan 0.000 0.531 175 L N 1.709 122.853 121.223 -0.132 0.000 2.056 175 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 175 L C 2.723 179.261 176.870 -0.554 0.000 1.078 175 L CA 1.768 56.142 54.840 -0.777 0.000 0.749 175 L CB -0.734 40.966 42.059 -0.599 0.000 0.901 175 L HN 0.252 nan 8.230 nan 0.000 0.433 176 R N -0.763 119.479 120.500 -0.429 0.000 2.091 176 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 176 R C 2.530 178.661 176.300 -0.283 0.000 1.136 176 R CA 1.818 57.651 56.100 -0.445 0.000 0.959 176 R CB -0.204 29.772 30.300 -0.540 0.000 0.856 176 R HN 0.327 nan 8.270 nan 0.000 0.437 177 R N 0.187 120.498 120.500 -0.314 0.000 2.061 177 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 177 R C 1.754 178.000 176.300 -0.089 0.000 1.140 177 R CA 2.124 58.096 56.100 -0.214 0.000 0.940 177 R CB -0.172 29.956 30.300 -0.288 0.000 0.839 177 R HN 0.239 nan 8.270 nan 0.000 0.429 178 D N -0.065 120.275 120.400 -0.100 0.000 2.117 178 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 178 D C 1.998 178.235 176.300 -0.104 0.000 0.987 178 D CA 1.762 55.736 54.000 -0.044 0.000 0.829 178 D CB -0.337 40.525 40.800 0.104 0.000 0.961 178 D HN 0.334 nan 8.370 nan 0.000 0.460 179 S N 0.114 115.688 115.700 -0.211 0.000 2.370 179 S HA -0.273 4.197 4.470 -0.001 0.000 0.226 179 S C 1.960 176.592 174.600 0.054 0.000 1.033 179 S CA 1.280 59.400 58.200 -0.134 0.000 1.011 179 S CB -0.728 62.337 63.200 -0.225 0.000 0.852 179 S HN 0.364 nan 8.310 nan 0.000 0.457 180 H N 2.425 121.570 119.070 0.124 0.000 2.267 180 H HA -0.066 4.490 4.556 -0.001 0.000 0.297 180 H C 2.081 177.241 175.328 -0.281 0.000 1.080 180 H CA 2.127 58.046 56.048 -0.216 0.000 1.278 180 H CB -0.395 29.229 29.762 -0.230 0.000 1.365 180 H HN 0.456 nan 8.280 nan 0.000 0.489 181 K N -0.022 120.314 120.400 -0.106 0.000 2.001 181 K HA -0.193 4.127 4.320 -0.001 0.000 0.223 181 K C 2.301 178.649 176.600 -0.420 0.000 1.055 181 K CA 1.842 57.895 56.287 -0.389 0.000 0.965 181 K CB -0.187 32.179 32.500 -0.224 0.000 0.730 181 K HN 0.191 nan 8.250 nan 0.000 0.449 182 I N 1.857 122.354 120.570 -0.122 0.000 2.091 182 I HA -0.336 3.833 4.170 -0.001 0.000 0.240 182 I C 2.308 178.394 176.117 -0.051 0.000 1.046 182 I CA 1.867 63.174 61.300 0.012 0.000 1.306 182 I CB -1.306 36.700 38.000 0.009 0.000 1.018 182 I HN 0.317 nan 8.210 nan 0.000 0.404 183 D N 0.546 120.856 120.400 -0.149 0.000 2.123 183 D HA -0.220 4.419 4.640 -0.001 0.000 0.196 183 D C 2.037 178.206 176.300 -0.220 0.000 0.992 183 D CA 1.413 55.305 54.000 -0.180 0.000 0.833 183 D CB -0.125 40.502 40.800 -0.287 0.000 0.954 183 D HN 0.186 nan 8.370 nan 0.000 0.455 184 N N -0.938 117.542 118.700 -0.366 0.000 2.142 184 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 184 N C 1.835 177.269 175.510 -0.126 0.000 1.023 184 N CA 0.924 53.790 53.050 -0.306 0.000 0.852 184 N CB -0.294 37.966 38.487 -0.378 0.000 0.998 184 N HN 0.441 nan 8.380 nan 0.000 0.424 185 Y N 0.929 121.202 120.300 -0.045 0.000 2.128 185 Y HA -0.126 4.424 4.550 -0.001 0.000 0.284 185 Y C 2.484 178.298 175.900 -0.144 0.000 1.154 185 Y CA 0.460 58.501 58.100 -0.099 0.000 1.149 185 Y CB -0.188 38.298 38.460 0.043 0.000 0.976 185 Y HN 0.014 nan 8.280 nan 0.000 0.505 186 L N 0.126 121.415 121.223 0.110 0.000 2.083 186 L HA -0.250 4.089 4.340 -0.001 0.000 0.209 186 L C 2.159 179.099 176.870 0.117 0.000 1.083 186 L CA 1.532 56.446 54.840 0.123 0.000 0.752 186 L CB -0.351 41.768 42.059 0.100 0.000 0.899 186 L HN 0.245 nan 8.230 nan 0.000 0.433 187 K N -0.362 120.060 120.400 0.036 0.000 2.167 187 K HA -0.119 4.201 4.320 -0.001 0.000 0.203 187 K C 2.011 178.591 176.600 -0.033 0.000 1.052 187 K CA 0.696 56.987 56.287 0.007 0.000 0.956 187 K CB -0.086 32.402 32.500 -0.020 0.000 0.735 187 K HN 0.165 nan 8.250 nan 0.000 0.451 188 L N 1.262 122.460 121.223 -0.042 0.000 1.989 188 L HA -0.230 4.109 4.340 -0.001 0.000 0.211 188 L C 2.061 178.855 176.870 -0.127 0.000 1.071 188 L CA 1.349 56.147 54.840 -0.069 0.000 0.749 188 L CB -0.222 41.802 42.059 -0.060 0.000 0.890 188 L HN 0.143 nan 8.230 nan 0.000 0.431 189 L N 0.254 121.375 121.223 -0.170 0.000 1.994 189 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 189 L C 2.637 179.289 176.870 -0.363 0.000 1.071 189 L CA 2.234 56.948 54.840 -0.209 0.000 0.745 189 L CB -1.333 40.685 42.059 -0.069 0.000 0.892 189 L HN 0.485 nan 8.230 nan 0.000 0.431 190 K N -0.686 119.481 120.400 -0.387 0.000 2.160 190 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 190 K C 2.164 178.607 176.600 -0.262 0.000 1.047 190 K CA 1.832 57.760 56.287 -0.598 0.000 0.930 190 K CB -0.031 32.391 32.500 -0.129 0.000 0.720 190 K HN 0.345 nan 8.250 nan 0.000 0.450 191 c N 0.072 118.590 118.600 -0.137 0.000 2.485 191 c HA 0.091 4.660 4.570 -0.001 0.000 0.278 191 c C 2.742 176.796 174.090 -0.060 0.000 1.356 191 c CA 0.207 56.511 56.329 -0.042 0.000 1.747 191 c CB -0.717 41.762 42.510 -0.053 0.000 2.001 191 c HN 0.556 nan 8.230 nan 0.000 0.501 192 R N 1.566 121.995 120.500 -0.119 0.000 2.062 192 R HA -0.089 4.250 4.340 -0.001 0.000 0.231 192 R C 2.105 178.336 176.300 -0.115 0.000 1.136 192 R CA 2.168 58.209 56.100 -0.097 0.000 0.948 192 R CB -0.322 29.921 30.300 -0.095 0.000 0.845 192 R HN 0.673 nan 8.270 nan 0.000 0.430 193 I N -2.580 117.876 120.570 -0.190 0.000 2.703 193 I HA 0.011 4.181 4.170 -0.001 0.000 0.259 193 I C 1.799 177.800 176.117 -0.195 0.000 1.151 193 I CA 0.951 62.148 61.300 -0.171 0.000 1.470 193 I CB -0.087 37.808 38.000 -0.175 0.000 1.112 193 I HN 0.102 nan 8.210 nan 0.000 0.437 194 I N 0.728 121.132 120.570 -0.277 0.000 2.556 194 I HA -0.054 4.116 4.170 -0.001 0.000 0.251 194 I C 1.973 177.837 176.117 -0.421 0.000 1.105 194 I CA 0.711 61.801 61.300 -0.349 0.000 1.436 194 I CB -0.252 37.496 38.000 -0.420 0.000 1.139 194 I HN 0.230 nan 8.210 nan 0.000 0.438 195 H N 1.069 120.064 119.070 -0.125 0.000 2.594 195 H HA 0.207 4.763 4.556 -0.001 0.000 0.279 195 H C -0.214 175.071 175.328 -0.071 0.000 1.042 195 H CA -0.105 55.892 56.048 -0.085 0.000 1.177 195 H CB 0.210 29.924 29.762 -0.081 0.000 1.524 195 H HN 0.221 nan 8.280 nan 0.000 0.537 196 N N 1.472 120.164 118.700 -0.013 0.000 2.705 196 N HA -0.233 4.507 4.740 -0.001 0.000 0.255 196 N C -0.318 175.194 175.510 0.003 0.000 1.008 196 N CA 0.867 53.906 53.050 -0.017 0.000 0.742 196 N CB -2.201 36.273 38.487 -0.020 0.000 0.906 196 N HN 0.638 nan 8.380 nan 0.000 0.541 197 N N -0.912 117.790 118.700 0.002 0.000 2.710 197 N HA -0.273 4.467 4.740 -0.001 0.000 0.249 197 N C -0.646 174.867 175.510 0.004 0.000 1.059 197 N CA 0.741 53.791 53.050 -0.001 0.000 0.720 197 N CB -0.641 37.843 38.487 -0.006 0.000 0.983 197 N HN 0.541 nan 8.380 nan 0.000 0.544 198 N N 0.662 119.375 118.700 0.023 0.000 2.723 198 N HA 0.213 4.953 4.740 -0.001 0.000 0.290 198 N C -0.677 174.828 175.510 -0.008 0.000 1.882 198 N CA -0.377 52.679 53.050 0.011 0.000 0.851 198 N CB 0.179 38.677 38.487 0.019 0.000 1.234 198 N HN 0.336 nan 8.380 nan 0.000 0.491 199 c N 0.000 118.566 118.600 -0.057 0.000 2.653 199 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.242 56.329 -0.145 0.000 1.963 199 c CB 0.000 42.337 42.510 -0.288 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568