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 1npb_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLQSLNHLTL AVSDLQKSVT FWHELLGLTL HARWNTGAYL TCGDLWVCLS DATA SEQUENCE YDEARQYVPP QESDYTHYAF TVAEEDFEPL SQRLEQAGVT IWKQNKSEGA DATA SEQUENCE SFYFLDPDGH KLELHVGSLA ARLAACREKP YAGMVFTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 3.481 124.700 121.223 -0.007 0.000 2.319 2 L HA 0.389 4.728 4.340 -0.000 0.000 0.280 2 L C 1.397 178.265 176.870 -0.004 0.000 1.099 2 L CA -0.548 54.286 54.840 -0.010 0.000 0.828 2 L CB 1.282 43.331 42.059 -0.018 0.000 1.150 2 L HN 1.051 nan 8.230 nan 0.000 0.442 3 Q N 1.942 121.742 119.800 -0.000 0.000 2.187 3 Q HA 0.028 4.368 4.340 -0.000 0.000 0.199 3 Q C 0.226 176.231 176.000 0.009 0.000 0.957 3 Q CA 0.777 56.584 55.803 0.006 0.000 0.857 3 Q CB 0.384 29.128 28.738 0.011 0.000 0.929 3 Q HN 0.866 nan 8.270 nan 0.000 0.453 4 S N -0.952 114.751 115.700 0.005 0.000 2.645 4 S HA 0.268 4.738 4.470 -0.000 0.000 0.268 4 S C -1.397 173.199 174.600 -0.005 0.000 1.110 4 S CA -1.100 57.105 58.200 0.008 0.000 0.823 4 S CB 0.640 63.854 63.200 0.024 0.000 1.091 4 S HN 0.103 nan 8.310 nan 0.000 0.466 5 L N 2.897 124.115 121.223 -0.008 0.000 2.477 5 L HA 0.363 4.703 4.340 -0.000 0.000 0.272 5 L C 1.506 178.368 176.870 -0.012 0.000 1.157 5 L CA 0.338 55.157 54.840 -0.034 0.000 0.889 5 L CB -0.078 41.962 42.059 -0.031 0.000 1.158 5 L HN 0.877 nan 8.230 nan 0.000 0.473 6 N N 3.353 122.017 118.700 -0.059 0.000 2.173 6 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 6 N C -0.280 175.265 175.510 0.058 0.000 1.025 6 N CA 1.085 54.148 53.050 0.021 0.000 0.852 6 N CB 0.252 38.731 38.487 -0.013 0.000 0.998 6 N HN 0.840 nan 8.380 nan 0.000 0.427 7 H N -1.871 117.061 119.070 -0.229 0.000 3.037 7 H HA 0.291 4.847 4.556 -0.000 0.000 0.336 7 H C -1.803 173.307 175.328 -0.363 0.000 1.323 7 H CA -0.861 54.938 56.048 -0.416 0.000 1.159 7 H CB 0.697 29.749 29.762 -1.184 0.000 1.882 7 H HN -0.012 nan 8.280 nan 0.000 0.535 8 L N 1.652 122.750 121.223 -0.209 0.000 2.298 8 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 8 L C -0.728 175.985 176.870 -0.261 0.000 1.013 8 L CA 0.124 54.802 54.840 -0.270 0.000 0.824 8 L CB 1.731 43.615 42.059 -0.292 0.000 1.221 8 L HN 0.742 nan 8.230 nan 0.000 0.418 9 T N 6.667 121.086 114.554 -0.226 0.000 2.749 9 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 9 T C -0.326 174.214 174.700 -0.266 0.000 0.970 9 T CA -0.202 61.789 62.100 -0.182 0.000 0.980 9 T CB 0.553 69.379 68.868 -0.069 0.000 0.924 9 T HN 0.448 nan 8.240 nan 0.000 0.456 10 L N 2.737 123.767 121.223 -0.323 0.000 2.313 10 L HA 0.684 5.023 4.340 -0.000 0.000 0.283 10 L C 0.620 177.415 176.870 -0.125 0.000 1.013 10 L CA -1.260 53.345 54.840 -0.393 0.000 0.816 10 L CB 1.326 42.942 42.059 -0.739 0.000 1.236 10 L HN 0.626 nan 8.230 nan 0.000 0.419 11 A N 3.483 126.329 122.820 0.044 0.000 2.477 11 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 11 A C -0.055 177.622 177.584 0.155 0.000 1.078 11 A CA -0.248 51.829 52.037 0.068 0.000 0.770 11 A CB 0.364 19.385 19.000 0.035 0.000 1.011 11 A HN 0.626 nan 8.150 nan 0.000 0.494 12 V N 0.371 120.313 119.914 0.047 0.000 3.040 12 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 12 V C 0.555 176.672 176.094 0.039 0.000 1.115 12 V CA 0.134 62.488 62.300 0.089 0.000 0.998 12 V CB 1.552 33.444 31.823 0.115 0.000 1.042 12 V HN 1.230 nan 8.190 nan 0.000 0.433 13 S N -0.369 115.384 115.700 0.088 0.000 2.497 13 S HA 0.219 4.689 4.470 -0.000 0.000 0.221 13 S C 0.415 175.169 174.600 0.258 0.000 1.037 13 S CA 0.705 58.980 58.200 0.124 0.000 0.920 13 S CB 0.044 63.296 63.200 0.086 0.000 0.800 13 S HN 0.934 nan 8.310 nan 0.000 0.505 14 D N 0.651 121.161 120.400 0.184 0.000 2.358 14 D HA 0.253 4.893 4.640 -0.000 0.000 0.253 14 D C 0.417 176.781 176.300 0.106 0.000 1.288 14 D CA -0.391 53.688 54.000 0.132 0.000 0.950 14 D CB 1.527 42.383 40.800 0.094 0.000 1.197 14 D HN 0.112 nan 8.370 nan 0.000 0.550 15 L N 4.016 125.284 121.223 0.075 0.000 2.042 15 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 15 L C 2.221 179.110 176.870 0.031 0.000 1.076 15 L CA 2.169 57.023 54.840 0.024 0.000 0.749 15 L CB -0.526 41.488 42.059 -0.076 0.000 0.893 15 L HN 0.423 nan 8.230 nan 0.000 0.432 16 Q N 0.041 119.854 119.800 0.021 0.000 2.061 16 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 16 Q C 2.384 178.437 176.000 0.089 0.000 0.984 16 Q CA 2.383 58.209 55.803 0.039 0.000 0.846 16 Q CB -0.304 28.447 28.738 0.022 0.000 0.902 16 Q HN 0.514 nan 8.270 nan 0.000 0.421 17 K N -0.938 119.519 120.400 0.096 0.000 2.097 17 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 17 K C 2.101 178.818 176.600 0.196 0.000 1.049 17 K CA 1.476 57.838 56.287 0.125 0.000 0.933 17 K CB -0.132 32.425 32.500 0.095 0.000 0.717 17 K HN 0.176 nan 8.250 nan 0.000 0.442 18 S N -0.113 115.711 115.700 0.207 0.000 2.371 18 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 18 S C 1.888 176.754 174.600 0.444 0.000 1.029 18 S CA 1.080 59.482 58.200 0.338 0.000 0.978 18 S CB -0.081 63.284 63.200 0.275 0.000 0.833 18 S HN 0.085 nan 8.310 nan 0.000 0.466 19 V N 2.002 122.078 119.914 0.271 0.000 2.295 19 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 19 V C 2.538 178.819 176.094 0.311 0.000 1.049 19 V CA 2.130 64.583 62.300 0.256 0.000 1.024 19 V CB -1.335 30.555 31.823 0.111 0.000 0.648 19 V HN 0.508 nan 8.190 nan 0.000 0.447 20 T N -0.065 114.638 114.554 0.249 0.000 2.720 20 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 20 T C 1.641 176.473 174.700 0.220 0.000 1.037 20 T CA 2.215 64.441 62.100 0.210 0.000 1.144 20 T CB -0.417 68.545 68.868 0.156 0.000 0.864 20 T HN 0.504 nan 8.240 nan 0.000 0.444 21 F N -0.237 119.783 119.950 0.118 0.000 2.113 21 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 21 F C 1.858 177.645 175.800 -0.021 0.000 1.103 21 F CA 1.080 59.088 58.000 0.014 0.000 1.248 21 F CB -0.236 38.751 39.000 -0.022 0.000 0.999 21 F HN 0.157 nan 8.300 nan 0.000 0.475 22 W N -0.911 120.585 121.300 0.326 0.000 2.436 22 W HA -0.082 4.578 4.660 -0.000 0.000 0.284 22 W C 2.560 179.144 176.519 0.110 0.000 1.225 22 W CA 1.661 59.130 57.345 0.206 0.000 1.271 22 W CB -0.543 29.065 29.460 0.246 0.000 1.114 22 W HN 0.236 nan 8.180 nan 0.000 0.559 23 H N -0.804 118.408 119.070 0.237 0.000 2.418 23 H HA 0.099 4.655 4.556 -0.000 0.000 0.300 23 H C 1.786 177.134 175.328 0.034 0.000 1.041 23 H CA 1.928 58.052 56.048 0.127 0.000 1.364 23 H CB -0.000 29.832 29.762 0.118 0.000 1.439 23 H HN 0.013 nan 8.280 nan 0.000 0.540 24 E N 0.193 120.284 120.200 -0.182 0.000 2.057 24 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 24 E C 2.173 178.634 176.600 -0.232 0.000 0.969 24 E CA 0.407 56.641 56.400 -0.276 0.000 0.812 24 E CB 0.148 29.763 29.700 -0.141 0.000 0.777 24 E HN 0.312 nan 8.360 nan 0.000 0.455 25 L N 1.021 122.095 121.223 -0.248 0.000 1.994 25 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 25 L C 2.206 178.836 176.870 -0.400 0.000 1.071 25 L CA 1.394 56.017 54.840 -0.363 0.000 0.745 25 L CB -0.176 41.547 42.059 -0.560 0.000 0.892 25 L HN 0.230 nan 8.230 nan 0.000 0.431 26 L N -0.920 120.040 121.223 -0.440 0.000 2.418 26 L HA 0.089 4.429 4.340 -0.000 0.000 0.218 26 L C 1.413 178.184 176.870 -0.165 0.000 1.125 26 L CA 0.661 55.299 54.840 -0.337 0.000 0.835 26 L CB -0.462 41.365 42.059 -0.387 0.000 0.953 26 L HN 0.558 nan 8.230 nan 0.000 0.454 27 G N 0.826 109.543 108.800 -0.138 0.000 2.160 27 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 27 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 27 G C 0.016 174.930 174.900 0.023 0.000 1.008 27 G CA -0.193 44.851 45.100 -0.094 0.000 0.724 27 G HN 0.131 nan 8.290 nan 0.000 0.514 28 L N 1.138 122.435 121.223 0.125 0.000 2.467 28 L HA 0.402 4.742 4.340 -0.000 0.000 0.270 28 L C 1.382 178.401 176.870 0.249 0.000 1.205 28 L CA 0.610 55.574 54.840 0.206 0.000 0.828 28 L CB 0.491 42.727 42.059 0.296 0.000 1.101 28 L HN 0.167 nan 8.230 nan 0.000 0.479 29 T N 3.593 118.252 114.554 0.174 0.000 2.870 29 T HA 0.286 4.636 4.350 -0.000 0.000 0.300 29 T C -0.217 174.472 174.700 -0.017 0.000 0.989 29 T CA -0.275 61.861 62.100 0.061 0.000 1.139 29 T CB 0.341 69.153 68.868 -0.093 0.000 0.920 29 T HN 0.313 nan 8.240 nan 0.000 0.537 30 L N 4.468 125.616 121.223 -0.125 0.000 2.265 30 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 30 L C 0.937 177.655 176.870 -0.254 0.000 1.058 30 L CA 0.105 54.824 54.840 -0.203 0.000 0.809 30 L CB 0.396 42.156 42.059 -0.498 0.000 1.179 30 L HN 0.682 nan 8.230 nan 0.000 0.429 31 H N 4.444 123.541 119.070 0.046 0.000 2.476 31 H HA 0.518 5.074 4.556 -0.000 0.000 0.292 31 H C 0.084 175.459 175.328 0.078 0.000 1.019 31 H CA 0.585 56.665 56.048 0.053 0.000 1.330 31 H CB 0.776 30.565 29.762 0.045 0.000 1.451 31 H HN 0.634 nan 8.280 nan 0.000 0.535 32 A N 0.618 123.586 122.820 0.246 0.000 2.608 32 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 32 A C -1.101 176.587 177.584 0.174 0.000 1.066 32 A CA -0.710 51.454 52.037 0.213 0.000 0.676 32 A CB 2.382 21.552 19.000 0.284 0.000 1.277 32 A HN 0.248 nan 8.150 nan 0.000 0.413 33 R N 0.238 120.846 120.500 0.180 0.000 2.626 33 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 33 R C -1.457 175.009 176.300 0.277 0.000 1.031 33 R CA -0.455 55.688 56.100 0.073 0.000 0.898 33 R CB 1.316 31.597 30.300 -0.032 0.000 1.222 33 R HN 1.223 nan 8.270 nan 0.000 0.455 34 W N 2.060 123.295 121.300 -0.108 0.000 3.274 34 W HA 0.483 5.143 4.660 -0.000 0.000 0.353 34 W C -0.150 176.331 176.519 -0.064 0.000 1.147 34 W CA -0.851 56.448 57.345 -0.077 0.000 1.054 34 W CB 0.428 29.840 29.460 -0.081 0.000 1.510 34 W HN 0.528 nan 8.180 nan 0.000 0.602 35 N N -0.627 118.140 118.700 0.111 0.000 2.205 35 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 35 N C 1.067 176.446 175.510 -0.219 0.000 1.015 35 N CA 1.988 55.010 53.050 -0.047 0.000 0.862 35 N CB -0.083 38.423 38.487 0.031 0.000 0.986 35 N HN 0.565 nan 8.380 nan 0.000 0.429 36 T N -3.012 111.339 114.554 -0.339 0.000 3.288 36 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 36 T C 0.104 174.456 174.700 -0.580 0.000 1.008 36 T CA -0.510 61.428 62.100 -0.270 0.000 0.929 36 T CB 0.885 69.811 68.868 0.096 0.000 1.152 36 T HN 0.176 nan 8.240 nan 0.000 0.517 37 G N -0.036 107.890 108.800 -1.456 0.000 2.441 37 G HA2 0.704 4.664 3.960 -0.000 0.000 0.294 37 G HA3 0.704 4.664 3.960 -0.000 0.000 0.294 37 G C -1.997 171.827 174.900 -1.794 0.000 1.393 37 G CA -0.296 43.868 45.100 -1.560 0.000 0.796 37 G HN 0.780 nan 8.290 nan 0.000 0.494 38 A N -0.847 121.328 122.820 -1.076 0.000 2.594 38 A HA 0.815 5.135 4.320 -0.000 0.000 0.295 38 A C -1.914 175.592 177.584 -0.130 0.000 1.071 38 A CA -0.666 51.043 52.037 -0.547 0.000 0.685 38 A CB 1.072 19.918 19.000 -0.255 0.000 1.285 38 A HN 0.891 nan 8.150 nan 0.000 0.405 39 Y N 0.779 121.234 120.300 0.259 0.000 2.335 39 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 39 Y C -0.341 175.728 175.900 0.282 0.000 0.977 39 Y CA -0.705 57.601 58.100 0.342 0.000 1.114 39 Y CB 1.670 40.331 38.460 0.336 0.000 1.182 39 Y HN 0.552 nan 8.280 nan 0.000 0.463 40 L N 2.309 123.816 121.223 0.474 0.000 2.309 40 L HA 0.734 5.074 4.340 -0.000 0.000 0.261 40 L C -0.332 176.795 176.870 0.429 0.000 1.021 40 L CA -0.705 54.373 54.840 0.396 0.000 0.823 40 L CB 2.679 44.889 42.059 0.250 0.000 1.366 40 L HN 0.592 nan 8.230 nan 0.000 0.423 41 T N -2.708 112.088 114.554 0.403 0.000 2.900 41 T HA 0.517 4.867 4.350 -0.000 0.000 0.295 41 T C -1.120 173.751 174.700 0.285 0.000 1.044 41 T CA -0.715 61.592 62.100 0.344 0.000 0.995 41 T CB 1.605 70.693 68.868 0.366 0.000 1.072 41 T HN 0.644 nan 8.240 nan 0.000 0.473 42 C N 3.160 122.628 119.300 0.279 0.000 2.356 42 C HA 0.791 5.251 4.460 -0.000 0.000 0.324 42 C C 1.486 176.623 174.990 0.245 0.000 1.167 42 C CA 1.015 60.194 59.018 0.268 0.000 1.420 42 C CB -1.069 26.881 27.740 0.350 0.000 2.036 42 C HN 1.524 nan 8.230 nan 0.000 0.435 43 G N 6.335 115.253 108.800 0.196 0.000 2.627 43 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.312 43 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.312 43 G C 0.607 175.602 174.900 0.158 0.000 1.299 43 G CA 0.980 46.178 45.100 0.162 0.000 0.989 43 G HN 1.141 nan 8.290 nan 0.000 0.547 44 D N 0.331 120.815 120.400 0.140 0.000 2.348 44 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 44 D C 0.863 177.255 176.300 0.153 0.000 1.142 44 D CA 0.295 54.370 54.000 0.124 0.000 0.904 44 D CB -0.044 40.813 40.800 0.095 0.000 0.901 44 D HN 0.505 nan 8.370 nan 0.000 0.523 45 L N 1.206 122.546 121.223 0.195 0.000 2.262 45 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 45 L C -1.024 176.022 176.870 0.293 0.000 1.035 45 L CA -0.955 54.020 54.840 0.224 0.000 0.820 45 L CB 0.910 43.113 42.059 0.240 0.000 1.204 45 L HN 0.034 nan 8.230 nan 0.000 0.424 46 W N 7.343 128.678 121.300 0.058 0.000 2.388 46 W HA 0.503 5.163 4.660 -0.000 0.000 0.308 46 W C -1.349 175.198 176.519 0.047 0.000 1.263 46 W CA -0.846 56.515 57.345 0.025 0.000 1.286 46 W CB 0.683 30.119 29.460 -0.041 0.000 1.294 46 W HN 0.278 nan 8.180 nan 0.000 0.493 47 V N 7.436 127.562 119.914 0.353 0.000 2.459 47 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 47 V C -0.338 175.819 176.094 0.105 0.000 1.029 47 V CA -0.802 61.524 62.300 0.043 0.000 0.874 47 V CB 1.158 32.932 31.823 -0.080 0.000 0.985 47 V HN 0.554 nan 8.190 nan 0.000 0.438 48 C N 6.244 125.494 119.300 -0.082 0.000 2.298 48 C HA 0.587 5.047 4.460 -0.000 0.000 0.323 48 C C 0.092 175.025 174.990 -0.095 0.000 1.284 48 C CA -0.952 58.111 59.018 0.075 0.000 1.577 48 C CB 0.061 27.828 27.740 0.044 0.000 2.249 48 C HN 0.699 nan 8.230 nan 0.000 0.497 49 L N 3.158 124.309 121.223 -0.119 0.000 2.276 49 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 49 L C 0.400 177.175 176.870 -0.158 0.000 1.061 49 L CA 0.381 55.111 54.840 -0.182 0.000 0.807 49 L CB 1.134 43.083 42.059 -0.184 0.000 1.177 49 L HN 0.691 nan 8.230 nan 0.000 0.429 50 S N 2.833 118.479 115.700 -0.090 0.000 2.659 50 S HA 0.304 4.774 4.470 -0.000 0.000 0.312 50 S C -0.804 173.793 174.600 -0.005 0.000 1.114 50 S CA -0.552 57.626 58.200 -0.036 0.000 1.063 50 S CB 0.544 63.758 63.200 0.024 0.000 0.996 50 S HN 0.387 nan 8.310 nan 0.000 0.478 51 Y N 4.325 124.571 120.300 -0.090 0.000 2.526 51 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 51 Y C -0.094 175.800 175.900 -0.009 0.000 1.156 51 Y CA 0.336 58.404 58.100 -0.054 0.000 1.419 51 Y CB 0.512 38.928 38.460 -0.073 0.000 1.250 51 Y HN 0.574 nan 8.280 nan 0.000 0.540 52 D N 5.278 125.173 120.400 -0.842 0.000 2.542 52 D HA 0.071 4.711 4.640 -0.000 0.000 0.252 52 D C 0.554 176.354 176.300 -0.834 0.000 1.222 52 D CA -0.385 53.231 54.000 -0.641 0.000 0.895 52 D CB 1.244 41.882 40.800 -0.270 0.000 1.207 52 D HN 0.868 nan 8.370 nan 0.000 0.558 53 E N 2.894 122.670 120.200 -0.708 0.000 2.267 53 E HA -0.189 4.160 4.350 -0.000 0.000 0.197 53 E C 1.032 177.529 176.600 -0.173 0.000 0.998 53 E CA 1.514 57.715 56.400 -0.332 0.000 0.830 53 E CB 0.192 29.868 29.700 -0.039 0.000 0.751 53 E HN 0.345 nan 8.360 nan 0.000 0.491 54 A N 0.521 123.238 122.820 -0.171 0.000 2.178 54 A HA 0.132 4.451 4.320 -0.000 0.000 0.211 54 A C 1.245 178.768 177.584 -0.102 0.000 1.157 54 A CA -0.048 51.928 52.037 -0.102 0.000 0.780 54 A CB -0.091 18.861 19.000 -0.080 0.000 0.828 54 A HN 0.085 nan 8.150 nan 0.000 0.476 55 R N 0.983 121.397 120.500 -0.142 0.000 2.298 55 R HA 0.445 4.785 4.340 -0.000 0.000 0.310 55 R C -0.488 175.773 176.300 -0.065 0.000 1.068 55 R CA 0.294 56.329 56.100 -0.108 0.000 0.957 55 R CB 0.143 30.378 30.300 -0.108 0.000 1.003 55 R HN 0.507 nan 8.270 nan 0.000 0.454 56 Q N 2.155 121.921 119.800 -0.056 0.000 2.495 56 Q HA 0.264 4.604 4.340 -0.000 0.000 0.283 56 Q C -1.298 174.694 176.000 -0.014 0.000 1.097 56 Q CA -1.016 54.783 55.803 -0.007 0.000 0.836 56 Q CB 1.192 29.932 28.738 0.003 0.000 1.426 56 Q HN 0.593 nan 8.270 nan 0.000 0.459 57 Y N 0.737 120.999 120.300 -0.063 0.000 2.729 57 Y HA 0.182 4.732 4.550 -0.000 0.000 0.331 57 Y C -0.880 174.966 175.900 -0.089 0.000 1.208 57 Y CA 0.008 58.061 58.100 -0.079 0.000 1.521 57 Y CB 0.380 38.809 38.460 -0.052 0.000 1.233 57 Y HN 0.275 nan 8.280 nan 0.000 0.539 58 V N 9.999 129.444 119.914 -0.781 0.000 2.333 58 V HA 0.275 4.395 4.120 -0.000 0.000 0.274 58 V C -2.090 173.489 176.094 -0.858 0.000 1.028 58 V CA -2.098 59.820 62.300 -0.636 0.000 0.851 58 V CB 0.795 32.366 31.823 -0.421 0.000 1.000 58 V HN 0.729 nan 8.190 nan 0.000 0.456 59 P HA 0.124 nan 4.420 nan 0.000 0.266 59 P C -1.808 175.354 177.300 -0.230 0.000 1.195 59 P CA -1.205 61.725 63.100 -0.284 0.000 0.768 59 P CB 0.262 31.945 31.700 -0.029 0.000 0.838 60 P HA -0.157 nan 4.420 nan 0.000 0.225 60 P C 0.879 178.129 177.300 -0.083 0.000 1.148 60 P CA 1.417 64.430 63.100 -0.146 0.000 0.779 60 P CB 0.169 31.859 31.700 -0.018 0.000 0.780 61 Q N 0.315 120.090 119.800 -0.040 0.000 2.297 61 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 61 Q C 1.646 177.615 176.000 -0.051 0.000 0.962 61 Q CA 1.205 56.994 55.803 -0.024 0.000 0.879 61 Q CB -0.509 28.226 28.738 -0.005 0.000 0.947 61 Q HN 0.458 nan 8.270 nan 0.000 0.462 62 E N -0.262 119.886 120.200 -0.085 0.000 2.481 62 E HA 0.099 4.449 4.350 -0.000 0.000 0.198 62 E C -0.315 176.215 176.600 -0.116 0.000 1.027 62 E CA -0.001 56.345 56.400 -0.091 0.000 0.900 62 E CB 0.649 30.294 29.700 -0.093 0.000 0.993 62 E HN 0.194 nan 8.360 nan 0.000 0.482 63 S N 0.433 116.046 115.700 -0.145 0.000 2.600 63 S HA 0.372 4.842 4.470 -0.000 0.000 0.300 63 S C -0.359 174.160 174.600 -0.135 0.000 1.087 63 S CA -1.114 56.990 58.200 -0.161 0.000 0.965 63 S CB 1.946 65.004 63.200 -0.236 0.000 1.089 63 S HN 0.037 nan 8.310 nan 0.000 0.496 64 D N 0.168 120.505 120.400 -0.106 0.000 2.430 64 D HA 0.147 4.787 4.640 -0.000 0.000 0.285 64 D C 0.397 176.674 176.300 -0.037 0.000 1.210 64 D CA -0.576 53.401 54.000 -0.039 0.000 1.080 64 D CB -0.249 40.545 40.800 -0.010 0.000 1.134 64 D HN 0.487 nan 8.370 nan 0.000 0.562 65 Y N -0.553 119.693 120.300 -0.091 0.000 2.490 65 Y HA 0.179 4.729 4.550 -0.000 0.000 0.281 65 Y C 0.224 176.133 175.900 0.015 0.000 1.174 65 Y CA -0.027 58.061 58.100 -0.021 0.000 1.295 65 Y CB -0.358 38.138 38.460 0.059 0.000 1.062 65 Y HN 0.152 nan 8.280 nan 0.000 0.522 66 T N 4.096 118.578 114.554 -0.120 0.000 2.871 66 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 66 T C -0.453 173.962 174.700 -0.476 0.000 0.998 66 T CA 0.471 62.420 62.100 -0.252 0.000 1.162 66 T CB -0.316 68.444 68.868 -0.180 0.000 0.947 66 T HN 0.440 nan 8.240 nan 0.000 0.536 67 H N 1.122 119.776 119.070 -0.694 0.000 3.017 67 H HA 0.318 4.874 4.556 -0.000 0.000 0.346 67 H C -2.033 172.859 175.328 -0.728 0.000 1.286 67 H CA -1.188 54.358 56.048 -0.836 0.000 1.120 67 H CB 0.763 30.296 29.762 -0.382 0.000 1.860 67 H HN 0.600 nan 8.280 nan 0.000 0.542 68 Y N 0.563 120.918 120.300 0.091 0.000 2.338 68 Y HA 0.652 5.202 4.550 -0.000 0.000 0.328 68 Y C 0.078 175.943 175.900 -0.059 0.000 0.965 68 Y CA -0.854 57.206 58.100 -0.066 0.000 1.208 68 Y CB 1.834 40.314 38.460 0.033 0.000 1.132 68 Y HN 0.843 nan 8.280 nan 0.000 0.469 69 A N 3.741 126.498 122.820 -0.105 0.000 2.324 69 A HA 0.874 5.194 4.320 -0.000 0.000 0.330 69 A C -1.434 175.981 177.584 -0.281 0.000 1.165 69 A CA -0.559 51.487 52.037 0.015 0.000 0.813 69 A CB 0.544 19.622 19.000 0.129 0.000 1.197 69 A HN 0.630 nan 8.150 nan 0.000 0.484 70 F N 0.333 120.474 119.950 0.317 0.000 2.540 70 F HA 0.402 4.929 4.527 -0.000 0.000 0.317 70 F C 0.757 176.714 175.800 0.263 0.000 1.104 70 F CA -0.323 57.850 58.000 0.288 0.000 0.913 70 F CB 2.392 41.584 39.000 0.319 0.000 1.170 70 F HN 0.458 nan 8.300 nan 0.000 0.450 71 T N 3.676 118.449 114.554 0.366 0.000 2.870 71 T HA 0.451 4.801 4.350 -0.000 0.000 0.300 71 T C -0.246 174.604 174.700 0.249 0.000 0.989 71 T CA -0.319 61.939 62.100 0.263 0.000 1.139 71 T CB 0.435 69.419 68.868 0.193 0.000 0.920 71 T HN 0.488 nan 8.240 nan 0.000 0.537 72 V N 0.763 120.801 119.914 0.206 0.000 2.769 72 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 72 V C 0.141 176.300 176.094 0.108 0.000 1.061 72 V CA -1.688 60.709 62.300 0.162 0.000 0.931 72 V CB 1.327 33.262 31.823 0.187 0.000 1.010 72 V HN 0.990 nan 8.190 nan 0.000 0.433 73 A N 1.665 124.533 122.820 0.080 0.000 2.498 73 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 73 A C 1.184 178.799 177.584 0.052 0.000 1.068 73 A CA 0.589 52.657 52.037 0.051 0.000 0.766 73 A CB -0.066 18.957 19.000 0.038 0.000 1.003 73 A HN 1.146 nan 8.150 nan 0.000 0.497 74 E N 0.728 120.939 120.200 0.019 0.000 2.086 74 E HA -0.265 4.085 4.350 -0.000 0.000 0.205 74 E C 1.480 178.107 176.600 0.045 0.000 1.027 74 E CA 1.904 58.306 56.400 0.004 0.000 0.830 74 E CB 0.058 29.746 29.700 -0.020 0.000 0.751 74 E HN 0.849 nan 8.360 nan 0.000 0.456 75 E N -0.002 120.218 120.200 0.033 0.000 2.489 75 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 75 E C 0.533 177.150 176.600 0.028 0.000 1.057 75 E CA 0.587 57.005 56.400 0.029 0.000 0.866 75 E CB 0.199 29.905 29.700 0.011 0.000 0.916 75 E HN 0.191 nan 8.360 nan 0.000 0.500 76 D N -0.192 120.233 120.400 0.042 0.000 2.366 76 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 76 D C 1.149 177.453 176.300 0.006 0.000 1.022 76 D CA -0.051 53.955 54.000 0.010 0.000 0.868 76 D CB -0.322 40.484 40.800 0.011 0.000 0.953 76 D HN 0.138 nan 8.370 nan 0.000 0.514 77 F N 2.029 121.929 119.950 -0.083 0.000 2.069 77 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 77 F C 2.072 177.773 175.800 -0.165 0.000 1.113 77 F CA 1.472 59.407 58.000 -0.107 0.000 1.214 77 F CB 0.245 39.202 39.000 -0.073 0.000 0.978 77 F HN -0.206 nan 8.300 nan 0.000 0.474 78 E N 0.409 120.552 120.200 -0.095 0.000 2.028 78 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 78 E C -0.020 176.401 176.600 -0.297 0.000 0.988 78 E CA 1.503 57.769 56.400 -0.224 0.000 0.799 78 E CB -2.052 27.625 29.700 -0.038 0.000 0.755 78 E HN 0.314 nan 8.360 nan 0.000 0.447 79 P HA -0.121 nan 4.420 nan 0.000 0.216 79 P C 1.645 178.774 177.300 -0.286 0.000 1.150 79 P CA 0.971 63.951 63.100 -0.200 0.000 0.837 79 P CB -0.017 31.604 31.700 -0.133 0.000 0.786 80 L N -1.216 119.798 121.223 -0.348 0.000 2.072 80 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 80 L C 2.434 178.891 176.870 -0.689 0.000 1.079 80 L CA 1.499 56.076 54.840 -0.439 0.000 0.752 80 L CB -0.988 40.844 42.059 -0.379 0.000 0.906 80 L HN -0.085 nan 8.230 nan 0.000 0.436 81 S N -0.743 114.384 115.700 -0.954 0.000 2.365 81 S HA -0.284 4.185 4.470 -0.000 0.000 0.225 81 S C 1.912 176.016 174.600 -0.828 0.000 1.039 81 S CA 1.483 58.820 58.200 -1.438 0.000 1.033 81 S CB -0.275 62.177 63.200 -1.247 0.000 0.887 81 S HN 0.474 nan 8.310 nan 0.000 0.447 82 Q N 0.109 119.607 119.800 -0.502 0.000 2.167 82 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 82 Q C 2.486 178.340 176.000 -0.243 0.000 0.970 82 Q CA 0.749 56.380 55.803 -0.287 0.000 0.855 82 Q CB -0.168 28.449 28.738 -0.201 0.000 0.911 82 Q HN 0.461 nan 8.270 nan 0.000 0.438 83 R N 0.472 120.801 120.500 -0.286 0.000 2.073 83 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 83 R C 1.881 178.043 176.300 -0.232 0.000 1.120 83 R CA 0.802 56.764 56.100 -0.229 0.000 0.967 83 R CB -0.012 30.149 30.300 -0.231 0.000 0.862 83 R HN 0.140 nan 8.270 nan 0.000 0.436 84 L N 1.792 122.818 121.223 -0.328 0.000 2.056 84 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 84 L C 2.237 179.055 176.870 -0.087 0.000 1.078 84 L CA 1.727 56.402 54.840 -0.275 0.000 0.749 84 L CB -0.998 40.783 42.059 -0.463 0.000 0.901 84 L HN 0.219 nan 8.230 nan 0.000 0.433 85 E N -0.785 119.372 120.200 -0.072 0.000 2.070 85 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 85 E C 2.134 178.734 176.600 0.000 0.000 1.004 85 E CA 1.458 57.877 56.400 0.031 0.000 0.805 85 E CB -0.113 29.598 29.700 0.018 0.000 0.744 85 E HN 0.581 nan 8.360 nan 0.000 0.451 86 Q N -0.499 119.272 119.800 -0.048 0.000 2.297 86 Q HA 0.008 4.347 4.340 -0.000 0.000 0.204 86 Q C 1.788 177.772 176.000 -0.027 0.000 0.962 86 Q CA 0.846 56.626 55.803 -0.038 0.000 0.879 86 Q CB 0.171 28.873 28.738 -0.060 0.000 0.947 86 Q HN 0.188 nan 8.270 nan 0.000 0.462 87 A N 0.241 123.040 122.820 -0.034 0.000 2.238 87 A HA 0.288 4.608 4.320 -0.000 0.000 0.208 87 A C 1.366 178.974 177.584 0.039 0.000 1.177 87 A CA 0.700 52.728 52.037 -0.014 0.000 0.804 87 A CB -0.298 18.671 19.000 -0.052 0.000 0.823 87 A HN 0.416 nan 8.150 nan 0.000 0.482 88 G N -1.154 107.677 108.800 0.051 0.000 2.149 88 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.235 88 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.235 88 G C 0.243 175.217 174.900 0.123 0.000 1.018 88 G CA 0.165 45.309 45.100 0.073 0.000 0.728 88 G HN 0.780 nan 8.290 nan 0.000 0.508 89 V N 0.678 120.694 119.914 0.169 0.000 2.963 89 V HA 0.460 4.580 4.120 -0.000 0.000 0.306 89 V C 1.147 177.380 176.094 0.230 0.000 1.077 89 V CA 1.002 63.465 62.300 0.271 0.000 1.124 89 V CB 1.300 33.320 31.823 0.329 0.000 0.987 89 V HN 0.404 nan 8.190 nan 0.000 0.487 90 T N 6.955 121.661 114.554 0.254 0.000 2.767 90 T HA 0.520 4.869 4.350 -0.000 0.000 0.288 90 T C -0.181 174.662 174.700 0.239 0.000 0.963 90 T CA -0.039 62.187 62.100 0.210 0.000 1.019 90 T CB 0.564 69.557 68.868 0.208 0.000 0.923 90 T HN 0.393 nan 8.240 nan 0.000 0.468 91 I N 3.999 124.654 120.570 0.141 0.000 2.365 91 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 91 I C 1.106 177.300 176.117 0.128 0.000 1.004 91 I CA -0.559 60.760 61.300 0.031 0.000 1.311 91 I CB 0.973 38.919 38.000 -0.091 0.000 1.401 91 I HN 0.841 nan 8.210 nan 0.000 0.491 92 W N 5.651 126.947 121.300 -0.007 0.000 3.220 92 W HA 0.390 5.050 4.660 -0.000 0.000 0.328 92 W C -0.105 176.376 176.519 -0.063 0.000 1.205 92 W CA -0.363 56.968 57.345 -0.024 0.000 1.773 92 W CB 0.136 29.573 29.460 -0.038 0.000 1.086 92 W HN 0.401 nan 8.180 nan 0.000 0.622 93 K N 1.619 121.790 120.400 -0.382 0.000 2.569 93 K HA 0.108 4.428 4.320 -0.000 0.000 0.259 93 K C -1.281 175.142 176.600 -0.295 0.000 0.932 93 K CA -0.431 55.555 56.287 -0.502 0.000 0.833 93 K CB 2.229 33.956 32.500 -1.288 0.000 1.340 93 K HN -0.103 nan 8.250 nan 0.000 0.429 94 Q N 2.710 122.408 119.800 -0.170 0.000 2.286 94 Q HA 0.117 4.457 4.340 -0.000 0.000 0.257 94 Q C -0.644 175.355 176.000 -0.002 0.000 0.941 94 Q CA -0.410 55.365 55.803 -0.047 0.000 0.912 94 Q CB 0.822 29.545 28.738 -0.024 0.000 1.192 94 Q HN 0.496 nan 8.270 nan 0.000 0.410 95 N N 3.190 121.978 118.700 0.147 0.000 2.452 95 N HA -0.000 4.739 4.740 -0.000 0.000 0.266 95 N C -0.596 174.982 175.510 0.113 0.000 1.175 95 N CA 0.561 53.741 53.050 0.216 0.000 0.945 95 N CB 0.607 39.256 38.487 0.271 0.000 1.063 95 N HN 0.528 nan 8.380 nan 0.000 0.472 96 K N 1.075 121.522 120.400 0.080 0.000 2.402 96 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 96 K C 0.721 177.359 176.600 0.063 0.000 1.056 96 K CA -0.084 56.235 56.287 0.053 0.000 1.069 96 K CB 0.599 33.108 32.500 0.016 0.000 0.888 96 K HN 0.346 nan 8.250 nan 0.000 0.546 97 S N 1.246 117.001 115.700 0.093 0.000 2.522 97 S HA -0.072 4.397 4.470 -0.000 0.000 0.227 97 S C 1.370 176.024 174.600 0.090 0.000 0.986 97 S CA 1.131 59.393 58.200 0.104 0.000 0.929 97 S CB 0.060 63.347 63.200 0.145 0.000 0.769 97 S HN 0.576 nan 8.310 nan 0.000 0.529 98 E N -0.119 120.125 120.200 0.074 0.000 3.912 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.335 98 E C 0.681 177.295 176.600 0.023 0.000 0.654 98 E CA 1.232 57.661 56.400 0.048 0.000 1.177 98 E CB -2.523 27.203 29.700 0.042 0.000 1.650 98 E HN 0.803 nan 8.360 nan 0.000 0.430 99 G N -1.425 107.399 108.800 0.040 0.000 2.563 99 G HA2 0.736 4.696 3.960 -0.000 0.000 0.283 99 G HA3 0.736 4.696 3.960 -0.000 0.000 0.283 99 G C 0.464 175.312 174.900 -0.085 0.000 1.309 99 G CA 0.327 45.424 45.100 -0.006 0.000 1.022 99 G HN 1.685 nan 8.290 nan 0.000 0.501 100 A N -0.032 122.623 122.820 -0.276 0.000 2.253 100 A HA 0.691 5.011 4.320 -0.000 0.000 0.316 100 A C -0.050 177.292 177.584 -0.404 0.000 1.327 100 A CA -0.338 51.334 52.037 -0.609 0.000 0.917 100 A CB 0.611 18.880 19.000 -1.217 0.000 1.162 100 A HN 0.652 nan 8.150 nan 0.000 0.535 101 S N 1.163 116.858 115.700 -0.008 0.000 2.548 101 S HA 0.677 5.147 4.470 -0.000 0.000 0.276 101 S C -1.288 173.463 174.600 0.253 0.000 1.129 101 S CA -0.386 57.911 58.200 0.162 0.000 0.931 101 S CB 1.259 64.451 63.200 -0.013 0.000 1.068 101 S HN 0.712 nan 8.310 nan 0.000 0.480 102 F N 3.059 123.011 119.950 0.002 0.000 2.539 102 F HA 0.591 5.118 4.527 -0.000 0.000 0.328 102 F C -1.901 173.834 175.800 -0.107 0.000 1.148 102 F CA -0.672 57.300 58.000 -0.047 0.000 0.940 102 F CB 0.811 39.748 39.000 -0.105 0.000 1.194 102 F HN 0.588 nan 8.300 nan 0.000 0.438 103 Y N 8.038 128.055 120.300 -0.473 0.000 2.417 103 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 103 Y C -0.608 175.022 175.900 -0.451 0.000 0.961 103 Y CA -0.892 56.849 58.100 -0.598 0.000 1.215 103 Y CB 0.736 38.342 38.460 -1.425 0.000 1.120 103 Y HN 0.530 nan 8.280 nan 0.000 0.499 104 F N 0.771 120.783 119.950 0.103 0.000 2.629 104 F HA 0.851 5.378 4.527 -0.000 0.000 0.316 104 F C -1.811 174.295 175.800 0.510 0.000 1.081 104 F CA -1.658 56.491 58.000 0.249 0.000 0.954 104 F CB 1.265 40.344 39.000 0.132 0.000 1.337 104 F HN 0.068 nan 8.300 nan 0.000 0.474 105 L N 2.182 123.622 121.223 0.362 0.000 2.334 105 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 105 L C -0.185 176.705 176.870 0.033 0.000 1.036 105 L CA -1.023 53.891 54.840 0.123 0.000 0.807 105 L CB 1.357 43.498 42.059 0.137 0.000 1.231 105 L HN 0.790 nan 8.230 nan 0.000 0.438 106 D N 2.975 123.303 120.400 -0.119 0.000 2.398 106 D HA 0.112 4.751 4.640 -0.000 0.000 0.247 106 D C -2.080 173.984 176.300 -0.393 0.000 1.227 106 D CA -1.647 52.030 54.000 -0.537 0.000 0.980 106 D CB 1.221 41.986 40.800 -0.059 0.000 1.106 106 D HN 0.159 nan 8.370 nan 0.000 0.493 107 P HA -0.079 nan 4.420 nan 0.000 0.219 107 P C 0.459 177.814 177.300 0.092 0.000 1.146 107 P CA 1.136 64.138 63.100 -0.165 0.000 0.808 107 P CB 0.200 31.830 31.700 -0.116 0.000 0.779 108 D N -2.533 117.915 120.400 0.079 0.000 2.349 108 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 108 D C 1.469 177.660 176.300 -0.181 0.000 1.063 108 D CA 0.840 54.874 54.000 0.056 0.000 0.847 108 D CB 0.311 41.102 40.800 -0.017 0.000 0.933 108 D HN 0.140 nan 8.370 nan 0.000 0.513 109 G N 1.045 109.756 108.800 -0.149 0.000 2.179 109 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 109 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 109 G C 0.239 174.960 174.900 -0.300 0.000 0.990 109 G CA -0.509 44.388 45.100 -0.339 0.000 0.646 109 G HN 0.350 nan 8.290 nan 0.000 0.517 110 H N 1.281 120.311 119.070 -0.067 0.000 3.094 110 H HA 0.138 4.694 4.556 -0.000 0.000 0.320 110 H C 0.737 176.017 175.328 -0.080 0.000 1.000 110 H CA 0.671 56.737 56.048 0.029 0.000 1.413 110 H CB 0.551 30.476 29.762 0.272 0.000 1.405 110 H HN 0.310 nan 8.280 nan 0.000 0.586 111 K N 4.839 125.143 120.400 -0.159 0.000 2.316 111 K HA 0.301 4.620 4.320 -0.000 0.000 0.289 111 K C 0.074 176.661 176.600 -0.021 0.000 1.070 111 K CA -0.177 55.832 56.287 -0.463 0.000 0.928 111 K CB 0.736 32.524 32.500 -1.186 0.000 1.039 111 K HN 0.313 nan 8.250 nan 0.000 0.480 112 L N 1.647 122.947 121.223 0.129 0.000 2.304 112 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 112 L C -0.233 176.789 176.870 0.253 0.000 1.010 112 L CA -0.928 54.003 54.840 0.151 0.000 0.813 112 L CB 1.689 43.526 42.059 -0.370 0.000 1.315 112 L HN 0.631 nan 8.230 nan 0.000 0.445 113 E N 1.091 121.526 120.200 0.392 0.000 2.321 113 E HA 0.474 4.824 4.350 -0.000 0.000 0.278 113 E C -1.896 175.064 176.600 0.600 0.000 0.902 113 E CA -0.626 55.999 56.400 0.375 0.000 0.758 113 E CB 2.280 32.132 29.700 0.253 0.000 1.213 113 E HN 0.477 nan 8.360 nan 0.000 0.426 114 L N 3.363 124.968 121.223 0.637 0.000 2.325 114 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 114 L C -0.358 176.829 176.870 0.528 0.000 1.054 114 L CA -0.766 54.426 54.840 0.587 0.000 0.804 114 L CB 1.109 43.457 42.059 0.482 0.000 1.200 114 L HN 0.576 nan 8.230 nan 0.000 0.436 115 H N 1.174 120.434 119.070 0.317 0.000 2.974 115 H HA 0.560 5.116 4.556 -0.000 0.000 0.366 115 H C -1.583 173.817 175.328 0.121 0.000 1.155 115 H CA -0.480 55.666 56.048 0.165 0.000 1.186 115 H CB 1.963 31.801 29.762 0.126 0.000 1.799 115 H HN 0.225 nan 8.280 nan 0.000 0.541 116 V N 3.844 123.425 119.914 -0.555 0.000 2.435 116 V HA 0.793 4.913 4.120 -0.000 0.000 0.290 116 V C 0.353 176.070 176.094 -0.628 0.000 1.030 116 V CA 0.276 62.324 62.300 -0.419 0.000 0.881 116 V CB 1.040 32.632 31.823 -0.385 0.000 0.983 116 V HN 1.166 nan 8.190 nan 0.000 0.445 117 G N 3.226 111.879 108.800 -0.246 0.000 3.014 117 G HA2 0.142 4.102 3.960 -0.000 0.000 0.683 117 G HA3 0.142 4.102 3.960 -0.000 0.000 0.683 117 G C -0.446 174.512 174.900 0.096 0.000 1.271 117 G CA -0.332 44.712 45.100 -0.093 0.000 0.843 117 G HN 1.173 nan 8.290 nan 0.000 0.612 118 S N 1.310 117.063 115.700 0.089 0.000 2.686 118 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 118 S C 1.620 176.293 174.600 0.122 0.000 1.194 118 S CA 0.074 58.338 58.200 0.107 0.000 0.990 118 S CB 1.509 64.751 63.200 0.070 0.000 1.029 118 S HN 1.857 nan 8.310 nan 0.000 0.560 119 L N 1.062 122.345 121.223 0.100 0.000 2.046 119 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 119 L C 2.601 179.520 176.870 0.082 0.000 1.077 119 L CA 2.353 57.247 54.840 0.091 0.000 0.747 119 L CB -1.593 40.510 42.059 0.073 0.000 0.896 119 L HN 0.900 nan 8.230 nan 0.000 0.432 120 A N -0.233 122.626 122.820 0.065 0.000 1.917 120 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 120 A C 2.447 180.058 177.584 0.046 0.000 1.182 120 A CA 2.138 54.205 52.037 0.050 0.000 0.633 120 A CB -1.248 17.773 19.000 0.035 0.000 0.819 120 A HN 0.624 nan 8.150 nan 0.000 0.448 121 A N -0.725 122.126 122.820 0.053 0.000 1.968 121 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 121 A C 2.141 179.763 177.584 0.063 0.000 1.169 121 A CA 1.877 53.941 52.037 0.046 0.000 0.638 121 A CB -0.384 18.640 19.000 0.039 0.000 0.812 121 A HN 0.457 nan 8.150 nan 0.000 0.446 122 R N 0.344 120.901 120.500 0.095 0.000 2.070 122 R HA -0.033 4.307 4.340 -0.000 0.000 0.233 122 R C 1.859 178.207 176.300 0.080 0.000 1.137 122 R CA 1.836 57.999 56.100 0.106 0.000 0.945 122 R CB -1.008 29.371 30.300 0.132 0.000 0.845 122 R HN 0.488 nan 8.270 nan 0.000 0.430 123 L N -0.073 121.206 121.223 0.093 0.000 2.042 123 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 123 L C 2.540 179.446 176.870 0.061 0.000 1.076 123 L CA 1.526 56.447 54.840 0.135 0.000 0.749 123 L CB -0.735 41.407 42.059 0.139 0.000 0.893 123 L HN 0.352 nan 8.230 nan 0.000 0.432 124 A N 0.068 122.893 122.820 0.007 0.000 1.877 124 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 124 A C 2.564 180.131 177.584 -0.029 0.000 1.186 124 A CA 1.864 53.877 52.037 -0.040 0.000 0.620 124 A CB -0.820 18.164 19.000 -0.027 0.000 0.822 124 A HN 0.409 nan 8.150 nan 0.000 0.443 125 A N -0.827 121.995 122.820 0.003 0.000 1.883 125 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 125 A C 2.323 179.901 177.584 -0.010 0.000 1.186 125 A CA 1.875 53.917 52.037 0.007 0.000 0.624 125 A CB -1.410 17.611 19.000 0.035 0.000 0.822 125 A HN 0.643 nan 8.150 nan 0.000 0.444 126 C N -0.833 118.458 119.300 -0.015 0.000 2.425 126 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 126 C C 2.783 177.856 174.990 0.139 0.000 1.280 126 C CA 0.854 59.852 59.018 -0.033 0.000 1.744 126 C CB -1.295 26.391 27.740 -0.089 0.000 1.989 126 C HN 0.534 nan 8.230 nan 0.000 0.491 127 R N 0.780 121.277 120.500 -0.005 0.000 2.152 127 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 127 R C 1.895 178.156 176.300 -0.065 0.000 1.117 127 R CA 1.228 57.211 56.100 -0.196 0.000 0.981 127 R CB -0.312 29.755 30.300 -0.389 0.000 0.870 127 R HN 0.540 nan 8.270 nan 0.000 0.451 128 E N 0.746 120.925 120.200 -0.036 0.000 2.033 128 E HA 0.012 4.361 4.350 -0.000 0.000 0.189 128 E C 0.021 176.626 176.600 0.008 0.000 0.979 128 E CA 1.285 57.674 56.400 -0.017 0.000 0.802 128 E CB 0.317 30.009 29.700 -0.013 0.000 0.763 128 E HN 0.028 nan 8.360 nan 0.000 0.449 129 K N 1.205 121.614 120.400 0.015 0.000 2.592 129 K HA 0.276 4.596 4.320 -0.000 0.000 0.212 129 K C -2.578 174.029 176.600 0.012 0.000 1.013 129 K CA -1.762 54.544 56.287 0.033 0.000 1.034 129 K CB 1.877 34.409 32.500 0.054 0.000 1.292 129 K HN 0.065 nan 8.250 nan 0.000 0.521 130 P HA -0.020 nan 4.420 nan 0.000 0.271 130 P C -0.559 176.764 177.300 0.038 0.000 1.218 130 P CA 0.040 63.137 63.100 -0.005 0.000 0.780 130 P CB 0.495 32.261 31.700 0.109 0.000 0.901 131 Y N 0.231 120.541 120.300 0.016 0.000 2.426 131 Y HA 0.212 4.763 4.550 0.000 0.000 0.344 131 Y C 1.603 177.491 175.900 -0.021 0.000 1.256 131 Y CA -1.421 56.673 58.100 -0.009 0.000 1.451 131 Y CB 0.299 38.740 38.460 -0.032 0.000 1.342 131 Y HN 0.406 nan 8.280 nan 0.000 0.600 132 A N 1.645 124.559 122.820 0.157 0.000 2.580 132 A HA 0.289 4.609 4.320 -0.000 0.000 0.244 132 A C 1.333 178.947 177.584 0.050 0.000 1.045 132 A CA 0.765 52.845 52.037 0.071 0.000 0.761 132 A CB -1.216 17.805 19.000 0.035 0.000 0.962 132 A HN 1.423 nan 8.150 nan 0.000 0.512 133 G N 1.382 110.197 108.800 0.024 0.000 2.148 133 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 133 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 133 G C 0.301 175.182 174.900 -0.031 0.000 0.981 133 G CA 0.552 45.653 45.100 0.000 0.000 0.670 133 G HN 1.202 nan 8.290 nan 0.000 0.528 134 M N 0.886 120.456 119.600 -0.050 0.000 2.252 134 M HA 0.480 4.960 4.480 -0.000 0.000 0.348 134 M C -0.062 176.098 176.300 -0.232 0.000 1.334 134 M CA 0.468 55.651 55.300 -0.195 0.000 1.071 134 M CB 0.736 33.159 32.600 -0.295 0.000 1.763 134 M HN 0.073 nan 8.290 nan 0.000 0.452 135 V N 6.601 126.321 119.914 -0.324 0.000 2.525 135 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 135 V C -1.137 174.755 176.094 -0.337 0.000 1.034 135 V CA -0.627 61.551 62.300 -0.204 0.000 0.863 135 V CB 1.494 33.266 31.823 -0.085 0.000 0.999 135 V HN 0.635 nan 8.190 nan 0.000 0.423 136 F N 2.006 121.953 119.950 -0.006 0.000 2.405 136 F HA 0.314 4.841 4.527 0.000 0.000 0.355 136 F C 1.766 177.564 175.800 -0.002 0.000 1.121 136 F CA -0.466 57.529 58.000 -0.008 0.000 1.112 136 F CB 1.363 40.353 39.000 -0.016 0.000 1.126 136 F HN 0.483 nan 8.300 nan 0.000 0.481 137 T N 1.959 116.594 114.554 0.136 0.000 3.093 137 T HA 0.084 4.434 4.350 -0.000 0.000 0.270 137 T C 1.066 175.818 174.700 0.088 0.000 1.170 137 T CA 1.224 63.376 62.100 0.086 0.000 1.072 137 T CB -1.188 67.713 68.868 0.056 0.000 0.863 137 T HN 1.060 nan 8.240 nan 0.000 0.562 138 S N 0.000 115.773 115.700 0.122 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.245 58.200 0.075 0.000 1.107 138 S CB 0.000 63.232 63.200 0.053 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517