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 3mln_1_E DATA FIRST_RESID 27 DATA SEQUENCE VRTWMQGAGV LDANTAAQSG VGLARAHFEK QPPSNLRKSN FFHFVLALYD DATA SEQUENCE RQGQPVEIER TAFVGFVXXX XXXXXXXXXN GIHYRLQLLY SNGIRTEQDF DATA SEQUENCE YVRLIDSXXX XXXXXXXXXX XXXMCRVLLT HEIMCSXXXX XXXXXXXXET DATA SEQUENCE PSDPVIIDRF FLKFFLKCNQ NCLKXXXXPR DMRRFQVVVS TTVNVXGHVL DATA SEQUENCE AVSDNMFVH 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.111 176.094 0.029 0.000 1.182 27 V CA 0.000 62.341 62.300 0.068 0.000 1.235 27 V CB 0.000 31.884 31.823 0.101 0.000 1.184 28 R N 0.877 121.392 120.500 0.024 0.000 2.604 28 R HA 0.832 5.172 4.340 -0.001 0.000 0.281 28 R C -0.183 176.108 176.300 -0.014 0.000 1.020 28 R CA 0.410 56.522 56.100 0.019 0.000 0.899 28 R CB 0.610 30.940 30.300 0.051 0.000 1.205 28 R HN 1.610 nan 8.270 nan 0.000 0.450 29 T N -1.840 112.700 114.554 -0.024 0.000 2.927 29 T HA 0.879 5.228 4.350 -0.001 0.000 0.286 29 T C -0.455 174.276 174.700 0.051 0.000 1.040 29 T CA -0.573 61.451 62.100 -0.128 0.000 1.010 29 T CB 1.438 70.215 68.868 -0.152 0.000 1.177 29 T HN 1.429 nan 8.240 nan 0.000 0.546 30 W N 0.065 121.354 121.300 -0.020 0.000 3.032 30 W HA 0.723 5.382 4.660 -0.001 0.000 0.335 30 W C -0.854 175.658 176.519 -0.012 0.000 1.154 30 W CA -1.685 55.649 57.345 -0.018 0.000 1.204 30 W CB 1.312 30.758 29.460 -0.024 0.000 1.416 30 W HN 0.543 nan 8.180 nan 0.000 0.521 31 M N 3.696 123.437 119.600 0.234 0.000 2.217 31 M HA 0.047 4.526 4.480 -0.001 0.000 0.352 31 M C 0.447 176.902 176.300 0.259 0.000 1.376 31 M CA -0.082 55.309 55.300 0.151 0.000 1.107 31 M CB 0.882 33.543 32.600 0.102 0.000 1.723 31 M HN 0.884 nan 8.290 nan 0.000 0.461 32 Q N 3.071 122.981 119.800 0.184 0.000 2.263 32 Q HA 0.228 4.568 4.340 -0.001 0.000 0.289 32 Q C 0.225 176.313 176.000 0.147 0.000 1.061 32 Q CA 0.047 55.977 55.803 0.212 0.000 0.927 32 Q CB 0.529 29.341 28.738 0.124 0.000 1.154 32 Q HN 0.860 nan 8.270 nan 0.000 0.378 33 G N 2.536 111.418 108.800 0.137 0.000 2.554 33 G HA2 0.232 4.191 3.960 -0.001 0.000 0.238 33 G HA3 0.232 4.191 3.960 -0.001 0.000 0.238 33 G C 0.739 175.672 174.900 0.055 0.000 1.259 33 G CA 0.002 45.145 45.100 0.070 0.000 0.843 33 G HN 0.940 nan 8.290 nan 0.000 0.582 34 A N 1.357 124.199 122.820 0.037 0.000 1.978 34 A HA 0.071 4.390 4.320 -0.001 0.000 0.220 34 A C 2.324 179.925 177.584 0.027 0.000 1.170 34 A CA 2.049 54.103 52.037 0.029 0.000 0.636 34 A CB -0.319 18.693 19.000 0.020 0.000 0.810 34 A HN 1.134 nan 8.150 nan 0.000 0.448 35 G N -1.260 107.555 108.800 0.025 0.000 3.189 35 G HA2 0.401 4.360 3.960 -0.001 0.000 0.225 35 G HA3 0.401 4.360 3.960 -0.001 0.000 0.225 35 G C 0.011 174.931 174.900 0.034 0.000 1.159 35 G CA 0.177 45.291 45.100 0.024 0.000 0.763 35 G HN 0.211 nan 8.290 nan 0.000 0.549 36 V N 1.987 121.930 119.914 0.047 0.000 2.407 36 V HA 0.380 4.500 4.120 -0.001 0.000 0.278 36 V C 0.184 176.320 176.094 0.070 0.000 1.037 36 V CA -0.664 61.676 62.300 0.067 0.000 0.900 36 V CB 1.503 33.381 31.823 0.092 0.000 0.983 36 V HN 0.107 nan 8.190 nan 0.000 0.459 37 L N 3.985 125.249 121.223 0.068 0.000 2.379 37 L HA 0.451 4.790 4.340 -0.001 0.000 0.269 37 L C 0.270 177.185 176.870 0.075 0.000 1.084 37 L CA -0.794 54.080 54.840 0.057 0.000 0.802 37 L CB 1.372 43.451 42.059 0.034 0.000 1.175 37 L HN 0.798 nan 8.230 nan 0.000 0.448 38 D N 0.876 121.314 120.400 0.064 0.000 2.362 38 D HA 0.221 4.860 4.640 -0.001 0.000 0.242 38 D C 0.888 177.231 176.300 0.072 0.000 1.132 38 D CA -0.093 53.951 54.000 0.074 0.000 0.907 38 D CB 1.291 42.128 40.800 0.061 0.000 1.195 38 D HN 0.566 nan 8.370 nan 0.000 0.429 39 A N 2.571 125.448 122.820 0.095 0.000 1.892 39 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 39 A C 1.905 179.526 177.584 0.062 0.000 1.188 39 A CA 1.613 53.709 52.037 0.098 0.000 0.631 39 A CB -0.852 18.230 19.000 0.137 0.000 0.822 39 A HN 0.762 nan 8.150 nan 0.000 0.447 40 N N -0.935 117.800 118.700 0.059 0.000 2.244 40 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 40 N C 1.588 177.113 175.510 0.025 0.000 1.016 40 N CA 1.697 54.773 53.050 0.043 0.000 0.866 40 N CB -0.267 38.247 38.487 0.045 0.000 0.980 40 N HN 0.511 nan 8.380 nan 0.000 0.430 41 T N 1.152 115.720 114.554 0.024 0.000 2.770 41 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 41 T C 2.110 176.807 174.700 -0.005 0.000 1.039 41 T CA 1.081 63.188 62.100 0.012 0.000 1.142 41 T CB -0.184 68.694 68.868 0.017 0.000 0.868 41 T HN 0.279 nan 8.240 nan 0.000 0.435 42 A N 1.419 124.231 122.820 -0.013 0.000 1.972 42 A HA 0.171 4.491 4.320 -0.001 0.000 0.219 42 A C 2.547 180.087 177.584 -0.073 0.000 1.169 42 A CA 1.672 53.672 52.037 -0.060 0.000 0.635 42 A CB -0.910 18.032 19.000 -0.098 0.000 0.810 42 A HN 0.498 nan 8.150 nan 0.000 0.446 43 A N -0.582 122.216 122.820 -0.037 0.000 2.067 43 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 43 A C 1.981 179.554 177.584 -0.018 0.000 1.158 43 A CA 1.351 53.373 52.037 -0.025 0.000 0.661 43 A CB -0.482 18.524 19.000 0.011 0.000 0.801 43 A HN 0.686 nan 8.150 nan 0.000 0.452 44 Q N 0.156 119.947 119.800 -0.015 0.000 2.181 44 Q HA -0.147 4.192 4.340 -0.001 0.000 0.205 44 Q C 2.022 178.013 176.000 -0.017 0.000 0.980 44 Q CA 1.795 57.592 55.803 -0.010 0.000 0.862 44 Q CB -0.251 28.483 28.738 -0.006 0.000 0.905 44 Q HN 0.811 nan 8.270 nan 0.000 0.429 45 S N -1.865 113.816 115.700 -0.031 0.000 2.556 45 S HA 0.349 4.818 4.470 -0.001 0.000 0.216 45 S C 1.232 175.807 174.600 -0.041 0.000 0.970 45 S CA 0.189 58.369 58.200 -0.033 0.000 0.912 45 S CB 1.016 64.193 63.200 -0.038 0.000 0.790 45 S HN 0.497 nan 8.310 nan 0.000 0.504 46 G N 0.460 109.233 108.800 -0.045 0.000 2.176 46 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 46 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 46 G C -0.024 174.831 174.900 -0.076 0.000 0.986 46 G CA -0.161 44.916 45.100 -0.039 0.000 0.643 46 G HN 0.646 nan 8.290 nan 0.000 0.522 47 V N 1.343 121.163 119.914 -0.156 0.000 2.439 47 V HA 0.608 4.727 4.120 -0.001 0.000 0.271 47 V C 0.977 176.887 176.094 -0.306 0.000 1.040 47 V CA 1.120 63.204 62.300 -0.361 0.000 1.002 47 V CB 0.636 32.143 31.823 -0.526 0.000 1.000 47 V HN 1.362 nan 8.190 nan 0.000 0.477 48 G N 4.084 112.784 108.800 -0.167 0.000 2.466 48 G HA2 0.448 4.407 3.960 -0.001 0.000 0.291 48 G HA3 0.448 4.407 3.960 -0.001 0.000 0.291 48 G C -1.461 173.631 174.900 0.320 0.000 1.460 48 G CA -1.090 44.075 45.100 0.110 0.000 0.791 48 G HN 0.516 nan 8.290 nan 0.000 0.505 49 L N 1.070 122.489 121.223 0.327 0.000 2.360 49 L HA 0.454 4.793 4.340 -0.001 0.000 0.276 49 L C 1.483 178.480 176.870 0.211 0.000 1.121 49 L CA -0.071 54.938 54.840 0.282 0.000 0.845 49 L CB 1.481 43.709 42.059 0.281 0.000 1.143 49 L HN 0.799 nan 8.230 nan 0.000 0.452 50 A N 4.449 127.388 122.820 0.197 0.000 2.035 50 A HA 0.264 4.584 4.320 -0.001 0.000 0.208 50 A C 0.899 178.574 177.584 0.152 0.000 1.206 50 A CA 0.385 52.509 52.037 0.146 0.000 0.773 50 A CB 0.371 19.442 19.000 0.119 0.000 0.878 50 A HN 0.731 nan 8.150 nan 0.000 0.469 51 R N -1.655 118.969 120.500 0.206 0.000 2.643 51 R HA 0.606 4.946 4.340 -0.001 0.000 0.269 51 R C -1.319 175.156 176.300 0.292 0.000 1.037 51 R CA -0.108 56.125 56.100 0.221 0.000 0.894 51 R CB 2.144 32.557 30.300 0.188 0.000 1.238 51 R HN 0.311 nan 8.270 nan 0.000 0.459 52 A N 1.604 124.581 122.820 0.262 0.000 2.330 52 A HA 0.547 4.866 4.320 -0.001 0.000 0.329 52 A C -1.394 176.372 177.584 0.304 0.000 1.135 52 A CA -0.480 51.715 52.037 0.262 0.000 0.817 52 A CB 1.360 20.459 19.000 0.165 0.000 1.269 52 A HN 0.741 nan 8.150 nan 0.000 0.469 53 H N 0.884 120.074 119.070 0.201 0.000 2.600 53 H HA 0.442 4.997 4.556 -0.001 0.000 0.357 53 H C -1.705 173.704 175.328 0.135 0.000 1.106 53 H CA -0.572 55.610 56.048 0.223 0.000 1.193 53 H CB 1.080 31.019 29.762 0.296 0.000 1.594 53 H HN 0.513 nan 8.280 nan 0.000 0.526 54 F N 4.395 124.091 119.950 -0.425 0.000 2.566 54 F HA -0.004 4.523 4.527 -0.001 0.000 0.349 54 F C 1.686 177.290 175.800 -0.326 0.000 1.245 54 F CA -0.203 57.655 58.000 -0.237 0.000 1.169 54 F CB 0.459 39.357 39.000 -0.169 0.000 1.470 54 F HN 0.711 nan 8.300 nan 0.000 0.634 55 E N 2.675 122.940 120.200 0.108 0.000 2.058 55 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 55 E C 0.463 177.181 176.600 0.197 0.000 0.997 55 E CA 1.482 58.045 56.400 0.271 0.000 0.801 55 E CB 0.187 30.115 29.700 0.380 0.000 0.746 55 E HN 0.394 nan 8.360 nan 0.000 0.450 56 K N 0.515 121.054 120.400 0.231 0.000 2.483 56 K HA 0.156 4.476 4.320 -0.001 0.000 0.256 56 K C -1.070 175.735 176.600 0.341 0.000 0.961 56 K CA -0.780 55.648 56.287 0.235 0.000 0.873 56 K CB 1.136 33.767 32.500 0.218 0.000 1.107 56 K HN -0.075 nan 8.250 nan 0.000 0.432 57 Q N 4.497 124.444 119.800 0.246 0.000 2.395 57 Q HA 0.140 4.479 4.340 -0.001 0.000 0.271 57 Q C -2.201 173.914 176.000 0.191 0.000 1.026 57 Q CA -1.180 54.733 55.803 0.182 0.000 0.900 57 Q CB 0.622 29.389 28.738 0.048 0.000 1.266 57 Q HN 0.400 nan 8.270 nan 0.000 0.430 58 P HA 0.100 nan 4.420 nan 0.000 0.271 58 P C -2.544 174.803 177.300 0.079 0.000 1.233 58 P CA -1.001 62.228 63.100 0.216 0.000 0.789 58 P CB -0.423 31.390 31.700 0.188 0.000 0.951 59 P HA 0.007 nan 4.420 nan 0.000 0.271 59 P C 1.015 178.355 177.300 0.066 0.000 1.218 59 P CA 0.057 63.197 63.100 0.067 0.000 0.780 59 P CB 0.308 32.063 31.700 0.091 0.000 0.901 60 S N 1.437 117.192 115.700 0.092 0.000 2.423 60 S HA -0.056 4.413 4.470 -0.001 0.000 0.231 60 S C 0.662 175.408 174.600 0.243 0.000 1.014 60 S CA 0.554 58.844 58.200 0.150 0.000 0.965 60 S CB -0.508 62.759 63.200 0.112 0.000 0.785 60 S HN 0.498 nan 8.310 nan 0.000 0.495 61 N N 1.133 119.953 118.700 0.200 0.000 2.410 61 N HA 0.392 5.131 4.740 -0.001 0.000 0.287 61 N C -1.861 173.783 175.510 0.224 0.000 1.044 61 N CA -0.535 52.699 53.050 0.307 0.000 0.881 61 N CB 2.020 40.715 38.487 0.347 0.000 1.405 61 N HN 0.158 nan 8.380 nan 0.000 0.490 62 L N 2.959 124.300 121.223 0.196 0.000 2.367 62 L HA 0.279 4.619 4.340 -0.001 0.000 0.275 62 L C 0.739 177.745 176.870 0.227 0.000 1.129 62 L CA 0.206 55.136 54.840 0.151 0.000 0.839 62 L CB 0.207 42.298 42.059 0.053 0.000 1.133 62 L HN 0.405 nan 8.230 nan 0.000 0.453 63 R N 3.156 123.754 120.500 0.163 0.000 2.544 63 R HA 0.253 4.593 4.340 -0.001 0.000 0.205 63 R C 1.062 177.426 176.300 0.106 0.000 1.324 63 R CA -0.505 55.674 56.100 0.132 0.000 1.008 63 R CB -0.343 30.006 30.300 0.082 0.000 2.138 63 R HN 0.584 nan 8.270 nan 0.000 0.514 64 K N 0.959 121.404 120.400 0.076 0.000 2.057 64 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 64 K C 0.698 177.317 176.600 0.032 0.000 1.049 64 K CA 0.920 57.239 56.287 0.053 0.000 0.931 64 K CB -0.205 32.321 32.500 0.043 0.000 0.714 64 K HN 0.377 nan 8.250 nan 0.000 0.440 65 S N 1.005 116.736 115.700 0.052 0.000 2.549 65 S HA 0.018 4.487 4.470 -0.001 0.000 0.286 65 S C 0.634 175.210 174.600 -0.039 0.000 1.314 65 S CA -0.552 57.663 58.200 0.025 0.000 1.062 65 S CB 0.534 63.819 63.200 0.141 0.000 0.865 65 S HN 0.262 nan 8.310 nan 0.000 0.498 66 N N 2.748 121.295 118.700 -0.256 0.000 2.494 66 N HA 0.062 4.802 4.740 -0.001 0.000 0.182 66 N C -0.432 174.958 175.510 -0.200 0.000 1.076 66 N CA 0.446 53.324 53.050 -0.287 0.000 0.908 66 N CB -0.259 37.963 38.487 -0.442 0.000 0.967 66 N HN 0.549 nan 8.380 nan 0.000 0.449 67 F N 1.201 121.228 119.950 0.129 0.000 2.399 67 F HA 0.342 4.868 4.527 -0.001 0.000 0.342 67 F C 0.455 176.476 175.800 0.368 0.000 1.106 67 F CA -1.018 57.077 58.000 0.159 0.000 1.196 67 F CB 0.262 39.267 39.000 0.009 0.000 1.163 67 F HN -0.127 nan 8.300 nan 0.000 0.547 68 F N 0.895 121.091 119.950 0.410 0.000 2.685 68 F HA 0.696 5.223 4.527 -0.001 0.000 0.315 68 F C -1.273 174.736 175.800 0.348 0.000 1.126 68 F CA -1.096 57.088 58.000 0.308 0.000 0.950 68 F CB 1.640 40.755 39.000 0.192 0.000 1.360 68 F HN 0.610 nan 8.300 nan 0.000 0.469 69 H N -0.095 119.092 119.070 0.195 0.000 2.990 69 H HA 0.782 5.337 4.556 -0.001 0.000 0.343 69 H C -2.044 173.412 175.328 0.214 0.000 1.270 69 H CA -1.055 54.925 56.048 -0.112 0.000 1.118 69 H CB 2.398 31.885 29.762 -0.460 0.000 1.861 69 H HN 1.068 nan 8.280 nan 0.000 0.544 70 F N -1.117 118.943 119.950 0.184 0.000 2.713 70 F HA 0.636 5.163 4.527 0.000 0.000 0.311 70 F C -2.186 173.755 175.800 0.236 0.000 1.141 70 F CA -1.102 57.045 58.000 0.245 0.000 0.939 70 F CB 1.228 40.467 39.000 0.397 0.000 1.325 70 F HN 0.343 nan 8.300 nan 0.000 0.453 71 V N 2.933 123.105 119.914 0.431 0.000 2.540 71 V HA 0.552 4.671 4.120 -0.001 0.000 0.302 71 V C -0.396 175.889 176.094 0.317 0.000 1.035 71 V CA -0.699 61.769 62.300 0.279 0.000 0.873 71 V CB 1.690 33.618 31.823 0.177 0.000 0.992 71 V HN 0.745 nan 8.190 nan 0.000 0.428 72 L N 3.462 124.852 121.223 0.279 0.000 2.334 72 L HA 0.935 5.274 4.340 -0.001 0.000 0.272 72 L C 0.148 177.145 176.870 0.211 0.000 1.020 72 L CA -0.611 54.323 54.840 0.157 0.000 0.812 72 L CB 1.968 44.113 42.059 0.143 0.000 1.264 72 L HN 0.749 nan 8.230 nan 0.000 0.439 73 A N 2.891 125.822 122.820 0.185 0.000 2.374 73 A HA 0.865 5.184 4.320 -0.001 0.000 0.317 73 A C -1.057 176.480 177.584 -0.078 0.000 1.094 73 A CA -0.520 51.514 52.037 -0.005 0.000 0.765 73 A CB 1.387 20.425 19.000 0.062 0.000 1.268 73 A HN 0.613 nan 8.150 nan 0.000 0.438 74 L N 1.254 122.274 121.223 -0.338 0.000 2.346 74 L HA 0.636 4.976 4.340 -0.001 0.000 0.274 74 L C -1.356 175.218 176.870 -0.492 0.000 1.007 74 L CA -0.598 54.118 54.840 -0.207 0.000 0.818 74 L CB 1.643 43.627 42.059 -0.125 0.000 1.284 74 L HN 0.754 nan 8.230 nan 0.000 0.424 75 Y N -0.314 120.009 120.300 0.038 0.000 2.499 75 Y HA 0.336 4.886 4.550 -0.000 0.000 0.347 75 Y C -0.057 175.895 175.900 0.087 0.000 0.987 75 Y CA -1.143 56.974 58.100 0.029 0.000 1.044 75 Y CB 1.755 40.227 38.460 0.021 0.000 1.245 75 Y HN 0.658 nan 8.280 nan 0.000 0.461 76 D N 0.049 120.599 120.400 0.249 0.000 2.469 76 D HA 0.231 4.871 4.640 -0.001 0.000 0.278 76 D C 0.538 176.956 176.300 0.197 0.000 1.231 76 D CA -0.543 53.624 54.000 0.278 0.000 1.075 76 D CB 0.581 41.607 40.800 0.376 0.000 1.121 76 D HN 0.503 nan 8.370 nan 0.000 0.571 77 R N -1.519 119.071 120.500 0.150 0.000 2.307 77 R HA -0.017 4.322 4.340 -0.001 0.000 0.199 77 R C 0.971 177.313 176.300 0.071 0.000 1.000 77 R CA 0.484 56.638 56.100 0.091 0.000 1.023 77 R CB -0.119 30.216 30.300 0.059 0.000 0.908 77 R HN 0.330 nan 8.270 nan 0.000 0.473 78 Q N -0.101 119.751 119.800 0.086 0.000 2.220 78 Q HA 0.139 4.478 4.340 -0.001 0.000 0.205 78 Q C 0.661 176.700 176.000 0.065 0.000 0.865 78 Q CA 0.270 56.110 55.803 0.062 0.000 0.960 78 Q CB 0.569 29.342 28.738 0.058 0.000 1.097 78 Q HN 0.394 nan 8.270 nan 0.000 0.493 79 G N 0.416 109.271 108.800 0.091 0.000 2.155 79 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.257 79 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.257 79 G C -0.090 174.919 174.900 0.182 0.000 0.983 79 G CA 0.356 45.509 45.100 0.088 0.000 0.676 79 G HN 0.311 nan 8.290 nan 0.000 0.528 80 Q N 0.237 120.141 119.800 0.172 0.000 2.259 80 Q HA 0.401 4.740 4.340 -0.001 0.000 0.249 80 Q C -2.305 173.742 176.000 0.078 0.000 0.914 80 Q CA -1.864 54.012 55.803 0.123 0.000 0.904 80 Q CB 1.125 29.909 28.738 0.075 0.000 1.213 80 Q HN 0.225 nan 8.270 nan 0.000 0.428 81 P HA 0.068 nan 4.420 nan 0.000 0.271 81 P C -0.743 176.418 177.300 -0.231 0.000 1.218 81 P CA -0.113 62.688 63.100 -0.499 0.000 0.780 81 P CB 0.596 31.735 31.700 -0.935 0.000 0.901 82 V N 2.299 122.081 119.914 -0.219 0.000 2.448 82 V HA 0.252 4.371 4.120 -0.001 0.000 0.295 82 V C 0.361 176.405 176.094 -0.083 0.000 1.025 82 V CA -0.704 61.463 62.300 -0.221 0.000 0.859 82 V CB 1.184 32.709 31.823 -0.496 0.000 0.988 82 V HN 0.535 nan 8.190 nan 0.000 0.431 83 E N 3.978 124.097 120.200 -0.135 0.000 2.338 83 E HA 0.384 4.734 4.350 -0.001 0.000 0.272 83 E C -1.113 175.276 176.600 -0.351 0.000 1.029 83 E CA -0.559 55.594 56.400 -0.412 0.000 0.872 83 E CB 0.918 30.308 29.700 -0.518 0.000 1.015 83 E HN 0.560 nan 8.360 nan 0.000 0.417 84 I N 4.598 124.951 120.570 -0.362 0.000 2.315 84 I HA 0.112 4.281 4.170 -0.001 0.000 0.291 84 I C 0.759 176.691 176.117 -0.307 0.000 1.006 84 I CA 0.174 61.291 61.300 -0.305 0.000 1.265 84 I CB 1.522 39.347 38.000 -0.292 0.000 1.387 84 I HN 0.680 nan 8.210 nan 0.000 0.475 85 E N 4.794 124.821 120.200 -0.288 0.000 2.307 85 E HA 0.241 4.590 4.350 -0.001 0.000 0.195 85 E C 0.173 176.564 176.600 -0.349 0.000 0.975 85 E CA 0.359 56.580 56.400 -0.300 0.000 0.878 85 E CB 0.572 30.106 29.700 -0.277 0.000 0.845 85 E HN 0.480 nan 8.360 nan 0.000 0.488 86 R N 0.047 120.308 120.500 -0.398 0.000 2.707 86 R HA 0.344 4.683 4.340 -0.001 0.000 0.272 86 R C -0.926 175.212 176.300 -0.270 0.000 1.011 86 R CA -0.387 55.406 56.100 -0.510 0.000 0.893 86 R CB 2.165 31.750 30.300 -1.192 0.000 1.233 86 R HN -0.006 nan 8.270 nan 0.000 0.464 87 T N -1.529 112.970 114.554 -0.093 0.000 2.896 87 T HA 0.883 5.233 4.350 -0.001 0.000 0.297 87 T C -1.306 173.587 174.700 0.322 0.000 1.108 87 T CA -0.859 61.305 62.100 0.106 0.000 1.004 87 T CB 2.284 71.089 68.868 -0.106 0.000 1.159 87 T HN 0.700 nan 8.240 nan 0.000 0.499 88 A N 1.778 124.790 122.820 0.320 0.000 2.512 88 A HA 0.585 4.904 4.320 -0.001 0.000 0.294 88 A C -0.914 176.819 177.584 0.247 0.000 1.054 88 A CA -0.902 51.287 52.037 0.253 0.000 0.756 88 A CB 0.688 19.771 19.000 0.140 0.000 1.293 88 A HN 1.156 nan 8.150 nan 0.000 0.395 89 F N 3.492 123.527 119.950 0.141 0.000 2.608 89 F HA 0.296 4.823 4.527 -0.001 0.000 0.380 89 F C 0.717 176.375 175.800 -0.237 0.000 1.083 89 F CA 0.861 58.817 58.000 -0.074 0.000 1.266 89 F CB 0.810 39.757 39.000 -0.087 0.000 1.076 89 F HN 0.297 nan 8.300 nan 0.000 0.574 90 V N 4.921 124.242 119.914 -0.988 0.000 2.627 90 V HA 0.468 4.587 4.120 -0.001 0.000 0.239 90 V C 1.154 176.666 176.094 -0.970 0.000 1.077 90 V CA 0.843 62.657 62.300 -0.811 0.000 1.103 90 V CB -0.280 30.983 31.823 -0.934 0.000 0.802 90 V HN 1.104 nan 8.190 nan 0.000 0.482 91 G N -1.103 106.794 108.800 -1.505 0.000 2.321 91 G HA2 0.409 4.369 3.960 -0.001 0.000 0.296 91 G HA3 0.409 4.369 3.960 -0.001 0.000 0.296 91 G C -1.923 172.457 174.900 -0.867 0.000 1.287 91 G CA -0.770 43.704 45.100 -1.043 0.000 0.846 91 G HN -0.064 nan 8.290 nan 0.000 0.508 92 F N 0.151 120.047 119.950 -0.089 0.000 2.397 92 F HA 0.627 5.153 4.527 -0.001 0.000 0.331 92 F C 1.174 176.998 175.800 0.040 0.000 1.090 92 F CA -0.677 57.332 58.000 0.015 0.000 1.065 92 F CB 1.640 40.695 39.000 0.091 0.000 1.184 92 F HN 0.275 nan 8.300 nan 0.000 0.499 107 G N 0.033 108.932 108.800 0.165 0.000 2.612 107 G HA2 0.765 4.724 3.960 -0.001 0.000 0.298 107 G HA3 0.765 4.724 3.960 -0.001 0.000 0.298 107 G C -1.079 174.020 174.900 0.333 0.000 1.336 107 G CA -0.540 44.700 45.100 0.233 0.000 0.953 107 G HN 0.425 nan 8.290 nan 0.000 0.482 108 I N 0.728 121.489 120.570 0.318 0.000 2.433 108 I HA 0.304 4.474 4.170 -0.001 0.000 0.292 108 I C -0.240 175.887 176.117 0.016 0.000 1.001 108 I CA -0.834 60.547 61.300 0.135 0.000 1.119 108 I CB 2.180 40.236 38.000 0.093 0.000 1.289 108 I HN 0.566 nan 8.210 nan 0.000 0.438 109 H N 6.433 125.284 119.070 -0.364 0.000 2.552 109 H HA 0.419 4.974 4.556 -0.001 0.000 0.311 109 H C -1.626 173.330 175.328 -0.620 0.000 1.071 109 H CA -0.422 55.378 56.048 -0.413 0.000 1.307 109 H CB 0.846 30.468 29.762 -0.233 0.000 1.416 109 H HN 0.464 nan 8.280 nan 0.000 0.464 110 Y N 2.991 123.158 120.300 -0.222 0.000 2.562 110 Y HA 0.360 4.909 4.550 -0.001 0.000 0.343 110 Y C 0.009 175.782 175.900 -0.212 0.000 1.025 110 Y CA -1.038 56.950 58.100 -0.188 0.000 1.082 110 Y CB 1.717 40.287 38.460 0.183 0.000 1.264 110 Y HN 0.570 nan 8.280 nan 0.000 0.478 111 R N 1.765 122.267 120.500 0.004 0.000 2.599 111 R HA 0.742 5.081 4.340 -0.001 0.000 0.295 111 R C -2.128 174.304 176.300 0.221 0.000 0.963 111 R CA -0.423 55.684 56.100 0.013 0.000 0.883 111 R CB 0.929 31.080 30.300 -0.248 0.000 1.171 111 R HN 0.744 nan 8.270 nan 0.000 0.450 112 L N 3.078 124.446 121.223 0.241 0.000 2.362 112 L HA 0.469 4.808 4.340 -0.001 0.000 0.271 112 L C -0.500 176.537 176.870 0.279 0.000 1.002 112 L CA -0.899 54.063 54.840 0.204 0.000 0.818 112 L CB 2.159 44.213 42.059 -0.010 0.000 1.298 112 L HN 0.585 nan 8.230 nan 0.000 0.420 113 Q N 3.159 123.044 119.800 0.142 0.000 2.314 113 Q HA 0.588 4.927 4.340 -0.001 0.000 0.259 113 Q C -1.536 174.417 176.000 -0.078 0.000 0.951 113 Q CA -0.474 55.347 55.803 0.030 0.000 0.909 113 Q CB 1.343 29.956 28.738 -0.209 0.000 1.236 113 Q HN 0.549 nan 8.270 nan 0.000 0.444 114 L N 4.185 125.396 121.223 -0.020 0.000 2.334 114 L HA 0.546 4.885 4.340 -0.001 0.000 0.276 114 L C -0.932 175.894 176.870 -0.074 0.000 1.014 114 L CA -1.157 53.615 54.840 -0.113 0.000 0.815 114 L CB 1.679 43.662 42.059 -0.127 0.000 1.268 114 L HN 0.546 nan 8.230 nan 0.000 0.428 115 L N 2.723 123.840 121.223 -0.176 0.000 2.343 115 L HA 0.488 4.827 4.340 -0.001 0.000 0.278 115 L C -1.050 175.756 176.870 -0.108 0.000 0.996 115 L CA 0.013 54.811 54.840 -0.070 0.000 0.831 115 L CB 0.968 42.970 42.059 -0.095 0.000 1.232 115 L HN 0.272 nan 8.230 nan 0.000 0.413 116 Y N 1.755 122.059 120.300 0.007 0.000 2.392 116 Y HA 0.255 4.805 4.550 -0.001 0.000 0.323 116 Y C 1.861 177.780 175.900 0.031 0.000 1.291 116 Y CA 0.570 58.686 58.100 0.026 0.000 1.345 116 Y CB 1.465 39.942 38.460 0.027 0.000 1.320 116 Y HN 0.767 nan 8.280 nan 0.000 0.518 117 S N 0.223 116.044 115.700 0.203 0.000 2.400 117 S HA -0.244 4.225 4.470 -0.001 0.000 0.232 117 S C 1.178 175.837 174.600 0.099 0.000 1.025 117 S CA 1.689 59.963 58.200 0.122 0.000 0.993 117 S CB -0.580 62.679 63.200 0.098 0.000 0.808 117 S HN 0.847 nan 8.310 nan 0.000 0.478 118 N N 1.243 120.008 118.700 0.109 0.000 2.398 118 N HA 0.245 4.984 4.740 -0.001 0.000 0.188 118 N C 1.248 176.794 175.510 0.060 0.000 1.122 118 N CA 0.732 53.822 53.050 0.066 0.000 0.866 118 N CB -0.474 38.040 38.487 0.045 0.000 0.970 118 N HN 0.700 nan 8.380 nan 0.000 0.462 119 G N -0.370 108.478 108.800 0.080 0.000 2.175 119 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.244 119 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.244 119 G C -0.226 174.716 174.900 0.070 0.000 0.982 119 G CA 0.023 45.160 45.100 0.061 0.000 0.641 119 G HN 0.284 nan 8.290 nan 0.000 0.527 120 I N 1.509 122.134 120.570 0.091 0.000 2.556 120 I HA 0.286 4.455 4.170 -0.001 0.000 0.284 120 I C 1.049 177.270 176.117 0.173 0.000 1.114 120 I CA 0.252 61.601 61.300 0.082 0.000 1.418 120 I CB 0.627 38.627 38.000 0.001 0.000 1.394 120 I HN 0.151 nan 8.210 nan 0.000 0.552 121 R N 3.812 124.385 120.500 0.122 0.000 2.532 121 R HA 0.597 4.936 4.340 -0.001 0.000 0.295 121 R C -0.086 176.303 176.300 0.148 0.000 0.968 121 R CA -0.543 55.642 56.100 0.140 0.000 0.916 121 R CB 2.106 32.443 30.300 0.062 0.000 1.124 121 R HN 0.776 nan 8.270 nan 0.000 0.463 122 T N -1.422 113.253 114.554 0.203 0.000 2.901 122 T HA 0.356 4.705 4.350 -0.001 0.000 0.293 122 T C -0.680 174.135 174.700 0.192 0.000 1.084 122 T CA -0.992 61.222 62.100 0.189 0.000 1.008 122 T CB 1.990 71.001 68.868 0.238 0.000 1.170 122 T HN 0.454 nan 8.240 nan 0.000 0.509 123 E N 0.582 120.897 120.200 0.191 0.000 2.200 123 E HA 0.457 4.806 4.350 -0.001 0.000 0.283 123 E C -0.864 175.854 176.600 0.197 0.000 1.015 123 E CA -0.406 56.127 56.400 0.222 0.000 0.819 123 E CB 1.087 30.905 29.700 0.196 0.000 1.081 123 E HN 0.592 nan 8.360 nan 0.000 0.397 124 Q N 3.789 123.716 119.800 0.212 0.000 2.290 124 Q HA 0.227 4.567 4.340 -0.001 0.000 0.269 124 Q C -1.444 174.695 176.000 0.231 0.000 1.016 124 Q CA -0.650 55.286 55.803 0.222 0.000 0.754 124 Q CB 1.084 29.967 28.738 0.241 0.000 1.247 124 Q HN 0.484 nan 8.270 nan 0.000 0.451 125 D N 2.893 123.425 120.400 0.220 0.000 2.399 125 D HA 0.206 4.845 4.640 -0.001 0.000 0.241 125 D C -0.858 175.579 176.300 0.229 0.000 1.133 125 D CA 0.747 54.863 54.000 0.194 0.000 0.890 125 D CB 0.575 41.497 40.800 0.203 0.000 1.201 125 D HN 0.435 nan 8.370 nan 0.000 0.432 126 F N 1.778 121.634 119.950 -0.158 0.000 2.604 126 F HA 0.281 4.808 4.527 -0.001 0.000 0.316 126 F C -1.729 174.012 175.800 -0.098 0.000 1.136 126 F CA -0.686 57.318 58.000 0.006 0.000 0.989 126 F CB 1.192 40.283 39.000 0.151 0.000 1.258 126 F HN 0.168 nan 8.300 nan 0.000 0.451 127 Y N 4.499 124.731 120.300 -0.113 0.000 2.442 127 Y HA 0.706 5.256 4.550 -0.001 0.000 0.344 127 Y C -0.954 174.927 175.900 -0.031 0.000 0.976 127 Y CA -1.256 56.873 58.100 0.048 0.000 1.040 127 Y CB 2.195 40.649 38.460 -0.010 0.000 1.228 127 Y HN 0.314 nan 8.280 nan 0.000 0.451 128 V N 4.448 124.559 119.914 0.327 0.000 2.444 128 V HA 0.590 4.710 4.120 -0.001 0.000 0.294 128 V C -0.321 175.930 176.094 0.261 0.000 1.022 128 V CA -0.960 61.497 62.300 0.262 0.000 0.850 128 V CB 1.610 33.666 31.823 0.388 0.000 0.992 128 V HN 0.749 nan 8.190 nan 0.000 0.426 129 R N 3.036 123.642 120.500 0.176 0.000 2.854 129 R HA 0.710 5.049 4.340 -0.001 0.000 0.271 129 R C -1.535 174.846 176.300 0.135 0.000 0.996 129 R CA -1.032 55.159 56.100 0.152 0.000 0.961 129 R CB 2.279 32.634 30.300 0.093 0.000 1.182 129 R HN 0.499 nan 8.270 nan 0.000 0.479 130 L N 4.060 125.354 121.223 0.117 0.000 2.356 130 L HA 0.426 4.766 4.340 -0.001 0.000 0.264 130 L C -0.686 176.257 176.870 0.122 0.000 1.029 130 L CA -0.332 54.559 54.840 0.085 0.000 0.897 130 L CB 0.865 42.922 42.059 -0.003 0.000 1.256 130 L HN 0.522 nan 8.230 nan 0.000 0.444 131 I N -0.327 120.318 120.570 0.126 0.000 2.472 131 I HA 0.387 4.557 4.170 -0.001 0.000 0.290 131 I C 0.214 176.444 176.117 0.189 0.000 1.016 131 I CA -0.414 60.960 61.300 0.123 0.000 1.348 131 I CB 0.892 38.911 38.000 0.033 0.000 1.417 131 I HN 0.440 nan 8.210 nan 0.000 0.521 132 D N 5.017 125.492 120.400 0.125 0.000 2.363 132 D HA 0.033 4.673 4.640 -0.001 0.000 0.263 132 D C -0.103 176.068 176.300 -0.214 0.000 1.258 132 D CA 0.389 54.302 54.000 -0.145 0.000 0.907 132 D CB 0.947 41.675 40.800 -0.120 0.000 1.107 132 D HN 0.721 nan 8.370 nan 0.000 0.495 151 C N 2.433 121.709 119.300 -0.040 0.000 2.657 151 C HA 0.674 5.133 4.460 -0.001 0.000 0.420 151 C C 0.703 175.645 174.990 -0.079 0.000 1.323 151 C CA -0.424 58.560 59.018 -0.056 0.000 1.894 151 C CB -0.804 26.910 27.740 -0.043 0.000 2.681 151 C HN 0.908 nan 8.230 nan 0.000 0.613 152 R N 2.888 123.318 120.500 -0.118 0.000 2.368 152 R HA 0.498 4.838 4.340 -0.001 0.000 0.302 152 R C 0.580 176.807 176.300 -0.121 0.000 1.002 152 R CA -0.595 55.406 56.100 -0.164 0.000 0.929 152 R CB 1.275 31.383 30.300 -0.319 0.000 1.073 152 R HN 0.792 nan 8.270 nan 0.000 0.464 153 V N 4.292 124.144 119.914 -0.103 0.000 2.331 153 V HA -0.018 4.102 4.120 -0.001 0.000 0.242 153 V C 0.569 176.625 176.094 -0.063 0.000 1.034 153 V CA 0.696 62.933 62.300 -0.104 0.000 1.027 153 V CB -0.261 31.478 31.823 -0.140 0.000 0.667 153 V HN 0.557 nan 8.190 nan 0.000 0.457 154 L N 1.065 122.283 121.223 -0.009 0.000 2.272 154 L HA 0.636 4.975 4.340 -0.001 0.000 0.289 154 L C -0.759 176.215 176.870 0.175 0.000 1.032 154 L CA 0.248 55.165 54.840 0.128 0.000 0.810 154 L CB 0.854 43.034 42.059 0.201 0.000 1.205 154 L HN 0.041 nan 8.230 nan 0.000 0.422 155 L N 2.356 123.731 121.223 0.254 0.000 2.277 155 L HA 0.694 5.034 4.340 -0.001 0.000 0.254 155 L C 0.248 177.353 176.870 0.392 0.000 1.044 155 L CA -0.592 54.475 54.840 0.377 0.000 0.842 155 L CB 2.047 44.242 42.059 0.227 0.000 1.422 155 L HN 0.644 nan 8.230 nan 0.000 0.422 156 T N -3.708 111.072 114.554 0.377 0.000 2.882 156 T HA 0.257 4.607 4.350 -0.001 0.000 0.287 156 T C -0.066 174.819 174.700 0.308 0.000 1.014 156 T CA -0.320 61.959 62.100 0.298 0.000 1.049 156 T CB 0.343 69.296 68.868 0.142 0.000 1.001 156 T HN 0.603 nan 8.240 nan 0.000 0.525 157 H N 1.142 120.342 119.070 0.217 0.000 3.086 157 H HA 0.214 4.769 4.556 -0.001 0.000 0.265 157 H C 0.302 175.650 175.328 0.033 0.000 1.092 157 H CA -0.438 55.727 56.048 0.195 0.000 1.487 157 H CB 0.088 29.909 29.762 0.098 0.000 1.514 157 H HN 0.655 nan 8.280 nan 0.000 0.497 158 E N 3.965 124.342 120.200 0.295 0.000 2.390 158 E HA 0.119 4.469 4.350 -0.001 0.000 0.261 158 E C -0.165 176.474 176.600 0.065 0.000 1.076 158 E CA -0.386 56.088 56.400 0.123 0.000 0.905 158 E CB 1.205 30.970 29.700 0.108 0.000 0.984 158 E HN 0.563 nan 8.360 nan 0.000 0.427 159 I N 3.225 123.778 120.570 -0.029 0.000 2.352 159 I HA 0.051 4.220 4.170 -0.001 0.000 0.290 159 I C -0.113 175.983 176.117 -0.034 0.000 1.036 159 I CA -0.305 60.953 61.300 -0.070 0.000 1.336 159 I CB 0.543 38.485 38.000 -0.097 0.000 1.407 159 I HN 0.286 nan 8.210 nan 0.000 0.497 160 M N 5.697 125.278 119.600 -0.032 0.000 2.146 160 M HA 0.148 4.628 4.480 -0.001 0.000 0.352 160 M C -0.500 175.786 176.300 -0.024 0.000 1.343 160 M CA -0.397 54.896 55.300 -0.012 0.000 1.115 160 M CB 0.273 32.871 32.600 -0.003 0.000 1.657 160 M HN 0.538 nan 8.290 nan 0.000 0.471 161 C N 2.501 121.792 119.300 -0.015 0.000 2.576 161 C HA 0.329 4.789 4.460 -0.001 0.000 0.401 161 C C 1.456 176.438 174.990 -0.015 0.000 1.314 161 C CA -0.336 58.671 59.018 -0.018 0.000 1.855 161 C CB -0.000 27.732 27.740 -0.013 0.000 2.537 161 C HN 0.919 nan 8.230 nan 0.000 0.578 176 T N 3.471 118.008 114.554 -0.028 0.000 2.779 176 T HA 0.488 4.838 4.350 -0.001 0.000 0.280 176 T C -2.823 171.799 174.700 -0.129 0.000 0.987 176 T CA -1.671 60.385 62.100 -0.072 0.000 0.966 176 T CB 1.906 70.737 68.868 -0.062 0.000 0.933 176 T HN -0.129 nan 8.240 nan 0.000 0.442 177 P HA 0.177 nan 4.420 nan 0.000 0.271 177 P C -0.157 176.961 177.300 -0.304 0.000 1.216 177 P CA -0.396 62.431 63.100 -0.455 0.000 0.776 177 P CB 0.596 31.527 31.700 -1.281 0.000 0.881 178 S N 1.544 117.141 115.700 -0.171 0.000 2.610 178 S HA 0.328 4.798 4.470 -0.001 0.000 0.273 178 S C -0.092 174.530 174.600 0.036 0.000 1.274 178 S CA -0.684 57.474 58.200 -0.070 0.000 1.023 178 S CB 0.543 63.715 63.200 -0.048 0.000 0.962 178 S HN 0.283 nan 8.310 nan 0.000 0.523 179 D N 2.225 122.647 120.400 0.036 0.000 2.312 179 D HA 0.472 5.111 4.640 -0.001 0.000 0.248 179 D C -2.355 173.912 176.300 -0.055 0.000 1.086 179 D CA -1.343 52.709 54.000 0.087 0.000 0.948 179 D CB 0.607 41.433 40.800 0.044 0.000 1.162 179 D HN 0.349 nan 8.370 nan 0.000 0.446 180 P HA 0.071 nan 4.420 nan 0.000 0.269 180 P C -0.601 176.476 177.300 -0.371 0.000 1.215 180 P CA -0.290 62.422 63.100 -0.646 0.000 0.780 180 P CB 0.610 31.526 31.700 -1.306 0.000 0.898 181 V N 3.754 123.481 119.914 -0.311 0.000 2.417 181 V HA 0.313 4.432 4.120 -0.001 0.000 0.291 181 V C 0.405 176.388 176.094 -0.185 0.000 1.024 181 V CA -0.509 61.693 62.300 -0.164 0.000 0.861 181 V CB 1.124 32.942 31.823 -0.008 0.000 0.985 181 V HN 0.374 nan 8.190 nan 0.000 0.436 182 I N 6.127 126.597 120.570 -0.166 0.000 2.325 182 I HA 0.415 4.584 4.170 -0.001 0.000 0.291 182 I C -0.400 175.665 176.117 -0.088 0.000 1.019 182 I CA 0.089 61.296 61.300 -0.154 0.000 1.302 182 I CB 0.912 38.797 38.000 -0.192 0.000 1.401 182 I HN 0.434 nan 8.210 nan 0.000 0.485 183 I N 5.699 126.259 120.570 -0.016 0.000 2.436 183 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 183 I C -0.461 175.735 176.117 0.132 0.000 1.010 183 I CA -0.592 60.736 61.300 0.046 0.000 1.098 183 I CB 1.550 39.590 38.000 0.067 0.000 1.266 183 I HN 0.566 nan 8.210 nan 0.000 0.434 184 D N 6.483 126.923 120.400 0.067 0.000 2.686 184 D HA -0.224 4.416 4.640 -0.001 0.000 0.235 184 D C 0.987 177.252 176.300 -0.059 0.000 1.160 184 D CA 0.793 54.844 54.000 0.085 0.000 0.645 184 D CB -0.584 40.372 40.800 0.260 0.000 1.039 184 D HN 0.827 nan 8.370 nan 0.000 0.423 185 R N -2.771 117.571 120.500 -0.264 0.000 2.991 185 R HA -0.305 4.034 4.340 -0.001 0.000 0.236 185 R C 1.146 176.983 176.300 -0.772 0.000 0.788 185 R CA 2.220 57.936 56.100 -0.640 0.000 1.764 185 R CB -1.721 27.949 30.300 -1.050 0.000 1.289 185 R HN 0.341 nan 8.270 nan 0.000 0.583 186 F N -0.718 119.033 119.950 -0.332 0.000 2.724 186 F HA 0.374 4.901 4.527 -0.001 0.000 0.306 186 F C 0.447 175.821 175.800 -0.710 0.000 1.100 186 F CA -0.133 57.505 58.000 -0.603 0.000 1.255 186 F CB 0.569 39.071 39.000 -0.830 0.000 1.072 186 F HN -0.175 nan 8.300 nan 0.000 0.589 187 F N 0.870 120.832 119.950 0.020 0.000 2.443 187 F HA 0.595 5.121 4.527 -0.001 0.000 0.335 187 F C -0.472 175.278 175.800 -0.083 0.000 1.104 187 F CA -1.311 56.688 58.000 -0.000 0.000 1.013 187 F CB 1.541 40.561 39.000 0.032 0.000 1.136 187 F HN -0.389 nan 8.300 nan 0.000 0.470 188 L N 3.941 125.219 121.223 0.092 0.000 2.372 188 L HA 0.441 4.781 4.340 -0.001 0.000 0.273 188 L C -0.764 176.057 176.870 -0.082 0.000 0.989 188 L CA -0.726 54.058 54.840 -0.093 0.000 0.841 188 L CB 1.265 43.246 42.059 -0.131 0.000 1.225 188 L HN 0.582 nan 8.230 nan 0.000 0.414 189 K N 4.270 124.521 120.400 -0.249 0.000 2.213 189 K HA 0.532 4.852 4.320 -0.001 0.000 0.270 189 K C -1.525 174.746 176.600 -0.549 0.000 1.002 189 K CA -0.376 55.731 56.287 -0.300 0.000 0.868 189 K CB 0.708 33.036 32.500 -0.286 0.000 1.093 189 K HN 0.390 nan 8.250 nan 0.000 0.454 190 F N 4.766 124.294 119.950 -0.705 0.000 2.388 190 F HA 0.365 4.892 4.527 -0.000 0.000 0.358 190 F C -0.545 174.887 175.800 -0.612 0.000 1.122 190 F CA -0.614 57.000 58.000 -0.644 0.000 1.056 190 F CB 0.721 39.170 39.000 -0.919 0.000 1.155 190 F HN 0.364 nan 8.300 nan 0.000 0.461 191 F N 4.984 124.886 119.950 -0.080 0.000 2.371 191 F HA 0.531 5.057 4.527 -0.001 0.000 0.363 191 F C -0.024 175.814 175.800 0.065 0.000 1.122 191 F CA -0.358 57.636 58.000 -0.010 0.000 1.129 191 F CB 0.493 39.438 39.000 -0.091 0.000 1.173 191 F HN 0.208 nan 8.300 nan 0.000 0.489 192 L N 2.742 123.993 121.223 0.047 0.000 2.230 192 L HA 0.637 4.976 4.340 -0.001 0.000 0.255 192 L C -0.683 176.199 176.870 0.020 0.000 1.039 192 L CA -1.291 53.519 54.840 -0.051 0.000 0.846 192 L CB 2.592 44.425 42.059 -0.377 0.000 1.419 192 L HN 0.352 nan 8.230 nan 0.000 0.435 193 K N 0.336 120.827 120.400 0.152 0.000 2.482 193 K HA 0.387 4.706 4.320 -0.001 0.000 0.251 193 K C -1.767 175.007 176.600 0.290 0.000 0.936 193 K CA -0.470 55.943 56.287 0.210 0.000 0.791 193 K CB 2.137 34.712 32.500 0.125 0.000 1.213 193 K HN 0.662 nan 8.250 nan 0.000 0.428 194 C N 4.828 124.319 119.300 0.319 0.000 2.239 194 C HA 0.396 4.856 4.460 -0.001 0.000 0.325 194 C C -0.216 174.751 174.990 -0.039 0.000 1.231 194 C CA -0.789 58.298 59.018 0.116 0.000 1.652 194 C CB -0.706 27.011 27.740 -0.038 0.000 2.284 194 C HN 0.839 nan 8.230 nan 0.000 0.499 195 N N 4.074 122.734 118.700 -0.066 0.000 2.466 195 N HA 0.089 4.829 4.740 -0.001 0.000 0.263 195 N C 1.165 176.624 175.510 -0.085 0.000 1.178 195 N CA 0.426 53.425 53.050 -0.085 0.000 0.983 195 N CB 0.531 38.974 38.487 -0.073 0.000 1.331 195 N HN 0.808 nan 8.380 nan 0.000 0.500 196 Q N 1.829 121.584 119.800 -0.075 0.000 2.119 196 Q HA -0.183 4.156 4.340 -0.001 0.000 0.201 196 Q C 1.380 177.366 176.000 -0.024 0.000 0.972 196 Q CA 1.173 56.950 55.803 -0.042 0.000 0.847 196 Q CB -0.083 28.642 28.738 -0.021 0.000 0.903 196 Q HN 0.649 nan 8.270 nan 0.000 0.433 197 N N 0.852 119.532 118.700 -0.033 0.000 2.132 197 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 197 N C 1.314 176.814 175.510 -0.017 0.000 1.015 197 N CA 1.687 54.723 53.050 -0.023 0.000 0.864 197 N CB -0.184 38.285 38.487 -0.030 0.000 1.006 197 N HN 0.449 nan 8.380 nan 0.000 0.430 198 C N -0.614 118.671 119.300 -0.025 0.000 2.470 198 C HA 0.502 4.961 4.460 -0.001 0.000 0.311 198 C C 0.283 175.270 174.990 -0.005 0.000 1.387 198 C CA -1.168 57.839 59.018 -0.019 0.000 1.783 198 C CB -1.674 26.048 27.740 -0.030 0.000 2.416 198 C HN 0.254 nan 8.230 nan 0.000 0.558 199 L N 1.810 123.040 121.223 0.010 0.000 2.556 199 L HA 0.605 4.944 4.340 -0.001 0.000 0.245 199 L C 0.560 177.449 176.870 0.033 0.000 1.174 199 L CA 0.425 55.293 54.840 0.046 0.000 1.117 199 L CB -0.628 41.486 42.059 0.091 0.000 1.409 199 L HN 0.578 nan 8.230 nan 0.000 0.411 206 R N 0.752 121.250 120.500 -0.004 0.000 2.254 206 R HA 0.159 4.498 4.340 -0.001 0.000 0.195 206 R C -0.250 176.043 176.300 -0.011 0.000 0.957 206 R CA 0.677 56.773 56.100 -0.006 0.000 1.024 206 R CB -0.449 29.846 30.300 -0.009 0.000 0.952 206 R HN 0.261 nan 8.270 nan 0.000 0.484 207 D N 0.172 120.560 120.400 -0.020 0.000 2.341 207 D HA 0.034 4.674 4.640 -0.001 0.000 0.245 207 D C -0.305 175.977 176.300 -0.031 0.000 1.106 207 D CA 0.061 54.040 54.000 -0.036 0.000 0.905 207 D CB 0.936 41.701 40.800 -0.059 0.000 1.202 207 D HN 0.080 nan 8.370 nan 0.000 0.426 208 M N 2.479 122.058 119.600 -0.035 0.000 2.152 208 M HA 0.235 4.714 4.480 -0.001 0.000 0.354 208 M C -0.619 175.626 176.300 -0.091 0.000 1.173 208 M CA -0.470 54.825 55.300 -0.008 0.000 1.110 208 M CB 0.191 32.823 32.600 0.054 0.000 1.366 208 M HN 0.072 nan 8.290 nan 0.000 0.415 209 R N 4.845 125.261 120.500 -0.141 0.000 2.340 209 R HA 0.459 4.799 4.340 -0.001 0.000 0.300 209 R C -0.568 175.455 176.300 -0.462 0.000 1.069 209 R CA -0.124 55.792 56.100 -0.307 0.000 0.984 209 R CB 0.769 30.942 30.300 -0.212 0.000 1.003 209 R HN 0.699 nan 8.270 nan 0.000 0.459 210 R N 1.916 121.957 120.500 -0.765 0.000 2.698 210 R HA 0.489 4.828 4.340 -0.001 0.000 0.275 210 R C -1.426 174.277 176.300 -0.995 0.000 1.001 210 R CA -0.797 54.781 56.100 -0.870 0.000 0.896 210 R CB 1.337 30.924 30.300 -1.188 0.000 1.218 210 R HN 0.261 nan 8.270 nan 0.000 0.462 211 F N 0.040 119.766 119.950 -0.372 0.000 2.603 211 F HA 0.477 5.004 4.527 -0.000 0.000 0.317 211 F C -0.114 175.514 175.800 -0.286 0.000 1.066 211 F CA -0.893 56.942 58.000 -0.275 0.000 0.941 211 F CB 2.811 41.672 39.000 -0.231 0.000 1.291 211 F HN 0.380 nan 8.300 nan 0.000 0.472 212 Q N 0.659 120.444 119.800 -0.026 0.000 2.375 212 Q HA 0.595 4.934 4.340 -0.001 0.000 0.271 212 Q C -1.461 174.492 176.000 -0.078 0.000 1.074 212 Q CA -1.093 54.637 55.803 -0.121 0.000 0.808 212 Q CB 3.163 31.810 28.738 -0.152 0.000 1.327 212 Q HN 0.387 nan 8.270 nan 0.000 0.441 213 V N 2.641 122.459 119.914 -0.161 0.000 2.455 213 V HA 0.201 4.321 4.120 -0.001 0.000 0.273 213 V C -0.309 175.750 176.094 -0.059 0.000 1.045 213 V CA -0.324 61.916 62.300 -0.101 0.000 0.976 213 V CB 1.094 32.772 31.823 -0.242 0.000 0.993 213 V HN 0.482 nan 8.190 nan 0.000 0.475 214 V N 6.424 126.347 119.914 0.015 0.000 2.384 214 V HA 0.485 4.605 4.120 -0.001 0.000 0.287 214 V C -0.121 175.993 176.094 0.033 0.000 1.020 214 V CA -0.557 61.763 62.300 0.033 0.000 0.850 214 V CB 1.873 33.707 31.823 0.017 0.000 0.987 214 V HN 0.737 nan 8.190 nan 0.000 0.436 215 V N 2.844 122.772 119.914 0.023 0.000 2.495 215 V HA 1.033 5.152 4.120 -0.001 0.000 0.298 215 V C -0.160 175.845 176.094 -0.147 0.000 1.031 215 V CA -0.189 62.040 62.300 -0.119 0.000 0.871 215 V CB 1.472 33.212 31.823 -0.138 0.000 0.988 215 V HN 0.982 nan 8.190 nan 0.000 0.432 216 S N 2.242 117.791 115.700 -0.251 0.000 2.671 216 S HA 0.642 5.112 4.470 -0.001 0.000 0.277 216 S C 0.385 174.932 174.600 -0.089 0.000 1.165 216 S CA 0.054 58.189 58.200 -0.109 0.000 0.822 216 S CB 1.626 64.813 63.200 -0.021 0.000 1.150 216 S HN 1.501 nan 8.310 nan 0.000 0.479 217 T N -1.788 112.815 114.554 0.082 0.000 3.023 217 T HA 0.312 4.661 4.350 -0.001 0.000 0.253 217 T C 0.653 175.530 174.700 0.295 0.000 1.038 217 T CA 0.645 62.874 62.100 0.216 0.000 0.962 217 T CB -0.529 68.466 68.868 0.211 0.000 1.018 217 T HN 1.055 nan 8.240 nan 0.000 0.521 218 T N -0.607 114.023 114.554 0.126 0.000 2.856 218 T HA 0.616 4.966 4.350 -0.001 0.000 0.283 218 T C 1.201 175.608 174.700 -0.488 0.000 1.008 218 T CA -0.298 61.771 62.100 -0.051 0.000 0.997 218 T CB 1.991 70.828 68.868 -0.053 0.000 0.992 218 T HN -0.082 nan 8.240 nan 0.000 0.454 219 V N 1.516 120.929 119.914 -0.835 0.000 2.252 219 V HA -0.067 4.053 4.120 -0.001 0.000 0.249 219 V C 0.622 176.362 176.094 -0.590 0.000 1.056 219 V CA 2.456 64.036 62.300 -1.200 0.000 1.022 219 V CB -0.889 30.518 31.823 -0.693 0.000 0.641 219 V HN 1.043 nan 8.190 nan 0.000 0.445 220 N N -2.923 115.573 118.700 -0.339 0.000 3.179 220 N HA 0.600 5.340 4.740 -0.001 0.000 0.250 220 N C -1.106 174.314 175.510 -0.151 0.000 1.507 220 N CA 0.575 53.501 53.050 -0.208 0.000 0.883 220 N CB 1.982 40.372 38.487 -0.162 0.000 1.435 220 N HN 0.522 nan 8.380 nan 0.000 0.532 224 H N 0.527 119.599 119.070 0.003 0.000 2.544 224 H HA 0.680 5.235 4.556 -0.002 0.000 0.342 224 H C 0.481 175.817 175.328 0.014 0.000 1.185 224 H CA -0.528 55.526 56.048 0.010 0.000 1.264 224 H CB 2.584 32.360 29.762 0.023 0.000 1.607 224 H HN 0.619 nan 8.280 nan 0.000 0.550 225 V N 0.088 120.090 119.914 0.147 0.000 2.973 225 V HA 0.195 4.314 4.120 -0.001 0.000 0.314 225 V C 0.842 177.001 176.094 0.108 0.000 1.066 225 V CA -0.659 61.694 62.300 0.088 0.000 1.021 225 V CB 0.948 32.807 31.823 0.060 0.000 1.076 225 V HN 0.694 nan 8.190 nan 0.000 0.462 226 L N 1.701 122.977 121.223 0.089 0.000 2.307 226 L HA 0.606 4.946 4.340 -0.001 0.000 0.211 226 L C 0.927 177.885 176.870 0.147 0.000 1.099 226 L CA 1.115 56.029 54.840 0.124 0.000 0.816 226 L CB 0.227 42.368 42.059 0.137 0.000 0.952 226 L HN 1.029 nan 8.230 nan 0.000 0.455 227 A N -0.802 122.109 122.820 0.152 0.000 2.586 227 A HA 0.562 4.881 4.320 -0.001 0.000 0.296 227 A C -1.541 176.201 177.584 0.262 0.000 1.040 227 A CA -0.464 51.717 52.037 0.241 0.000 0.701 227 A CB 1.033 20.223 19.000 0.316 0.000 1.277 227 A HN -0.235 nan 8.150 nan 0.000 0.413 228 V N 2.132 122.154 119.914 0.181 0.000 2.588 228 V HA 0.673 4.792 4.120 -0.001 0.000 0.304 228 V C 0.788 176.718 176.094 -0.273 0.000 1.042 228 V CA 0.010 62.304 62.300 -0.009 0.000 0.877 228 V CB 1.818 33.621 31.823 -0.034 0.000 0.996 228 V HN 1.482 nan 8.190 nan 0.000 0.425 229 S N 3.189 118.470 115.700 -0.699 0.000 2.608 229 S HA 0.295 4.764 4.470 -0.001 0.000 0.261 229 S C -0.077 174.223 174.600 -0.499 0.000 1.314 229 S CA -0.643 56.897 58.200 -1.100 0.000 0.992 229 S CB 0.664 63.087 63.200 -1.296 0.000 0.935 229 S HN 0.669 nan 8.310 nan 0.000 0.564 230 D N 1.419 121.579 120.400 -0.400 0.000 2.362 230 D HA 0.162 4.801 4.640 -0.001 0.000 0.238 230 D C 0.174 176.352 176.300 -0.202 0.000 1.212 230 D CA 0.118 53.993 54.000 -0.209 0.000 0.902 230 D CB 0.036 40.765 40.800 -0.119 0.000 1.180 230 D HN 0.531 nan 8.370 nan 0.000 0.445 231 N N 0.648 119.263 118.700 -0.142 0.000 2.454 231 N HA 0.035 4.774 4.740 -0.001 0.000 0.254 231 N C -0.182 175.244 175.510 -0.141 0.000 1.228 231 N CA 0.260 53.171 53.050 -0.232 0.000 0.900 231 N CB 0.530 38.783 38.487 -0.390 0.000 1.089 231 N HN 0.401 nan 8.380 nan 0.000 0.449 232 M N 3.290 122.761 119.600 -0.215 0.000 2.078 232 M HA 0.356 4.835 4.480 -0.001 0.000 0.320 232 M C -1.424 174.785 176.300 -0.152 0.000 0.969 232 M CA -0.630 54.615 55.300 -0.091 0.000 0.929 232 M CB 0.341 32.845 32.600 -0.160 0.000 1.504 232 M HN 0.210 nan 8.290 nan 0.000 0.419 233 F N 3.750 123.643 119.950 -0.094 0.000 2.399 233 F HA 0.515 5.041 4.527 -0.002 0.000 0.342 233 F C 0.010 175.619 175.800 -0.318 0.000 1.106 233 F CA -0.343 57.532 58.000 -0.210 0.000 1.196 233 F CB 1.099 39.975 39.000 -0.207 0.000 1.163 233 F HN 0.216 nan 8.300 nan 0.000 0.547 234 V N 3.461 123.223 119.914 -0.253 0.000 2.604 234 V HA 0.429 4.549 4.120 -0.001 0.000 0.305 234 V C -0.195 175.667 176.094 -0.388 0.000 1.043 234 V CA -0.747 61.431 62.300 -0.202 0.000 0.888 234 V CB 1.591 33.455 31.823 0.069 0.000 0.995 234 V HN 0.759 nan 8.190 nan 0.000 0.429 235 H N 0.000 119.121 119.070 0.086 0.000 2.539 235 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 235 H CA 0.000 56.084 56.048 0.061 0.000 1.023 235 H CB 0.000 29.791 29.762 0.049 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496