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 1po1_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVL QLTLGNSTIT TQEAANSVVA YGRWPEYLRD SEANPVDQPT DATA SEQUENCE EPDVAACRFY TLDTVSWTKE SRGWWWKLPD ALRDMGLFGQ NMYYHYLGRS DATA SEQUENCE GYTVHVQCNA SKFHQGALGV FAVPEMCLAG DSNTTTMHTS YQNANPGEKG DATA SEQUENCE GTFTGTFTPD NNQTSPARRF CPVDYLLGNG TLLGNAFVFP HQIINLRTNN DATA SEQUENCE CATLVLPYVN SLSIDSMVKH NNWGIAILPL APLNFASESS PEIPITLTIA DATA SEQUENCE PMCCEFNGLR NITLPRLQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.645 176.600 0.074 0.000 1.382 5 E CA 0.000 56.482 56.400 0.136 0.000 0.976 5 E CB 0.000 29.887 29.700 0.312 0.000 0.812 6 A N 2.592 125.443 122.820 0.051 0.000 1.986 6 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 6 A C 1.843 179.430 177.584 0.005 0.000 1.171 6 A CA 1.532 53.583 52.037 0.022 0.000 0.640 6 A CB -0.704 18.308 19.000 0.020 0.000 0.811 6 A HN 0.883 nan 8.150 nan 0.000 0.451 7 C N 0.209 119.523 119.300 0.023 0.000 2.289 7 C HA 0.466 4.926 4.460 -0.000 0.000 0.391 7 C C 1.839 176.727 174.990 -0.170 0.000 1.304 7 C CA 0.299 59.302 59.018 -0.025 0.000 1.679 7 C CB -2.416 25.355 27.740 0.052 0.000 1.885 7 C HN 1.439 nan 8.230 nan 0.000 0.587 8 G N 0.603 109.315 108.800 -0.146 0.000 2.212 8 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 8 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 8 G C -0.063 174.682 174.900 -0.258 0.000 0.978 8 G CA 0.569 45.535 45.100 -0.223 0.000 0.632 8 G HN 0.671 nan 8.290 nan 0.000 0.537 9 Y N 1.259 121.556 120.300 -0.005 0.000 2.411 9 Y HA 0.533 5.082 4.550 -0.000 0.000 0.333 9 Y C 0.900 176.797 175.900 -0.004 0.000 1.186 9 Y CA 0.435 58.532 58.100 -0.005 0.000 1.381 9 Y CB 1.482 39.938 38.460 -0.006 0.000 1.273 9 Y HN 0.291 nan 8.280 nan 0.000 0.546 10 S N 0.804 116.597 115.700 0.155 0.000 2.546 10 S HA 0.277 4.746 4.470 -0.000 0.000 0.274 10 S C 0.146 174.786 174.600 0.067 0.000 1.121 10 S CA -0.852 57.397 58.200 0.082 0.000 0.887 10 S CB 1.314 64.538 63.200 0.041 0.000 1.094 10 S HN 0.684 nan 8.310 nan 0.000 0.474 11 D N 1.889 122.317 120.400 0.046 0.000 2.309 11 D HA 0.021 4.661 4.640 -0.000 0.000 0.212 11 D C 1.614 177.932 176.300 0.030 0.000 0.968 11 D CA 0.896 54.917 54.000 0.035 0.000 0.882 11 D CB 0.128 40.944 40.800 0.026 0.000 0.918 11 D HN 0.533 nan 8.370 nan 0.000 0.503 12 R N -0.591 119.925 120.500 0.027 0.000 2.210 12 R HA 0.101 4.441 4.340 -0.000 0.000 0.203 12 R C 0.346 176.660 176.300 0.023 0.000 1.010 12 R CA 0.233 56.345 56.100 0.021 0.000 1.008 12 R CB 0.707 31.015 30.300 0.014 0.000 0.923 12 R HN -0.071 nan 8.270 nan 0.000 0.469 13 V N 2.775 122.707 119.914 0.030 0.000 2.328 13 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 13 V C -0.433 175.684 176.094 0.039 0.000 1.021 13 V CA -0.449 61.869 62.300 0.029 0.000 0.838 13 V CB 1.327 33.165 31.823 0.025 0.000 0.999 13 V HN 0.111 nan 8.190 nan 0.000 0.447 14 L N 4.213 125.449 121.223 0.021 0.000 2.354 14 L HA 0.678 5.018 4.340 -0.000 0.000 0.264 14 L C -0.562 176.301 176.870 -0.012 0.000 1.008 14 L CA -0.623 54.226 54.840 0.014 0.000 0.819 14 L CB 2.456 44.520 42.059 0.009 0.000 1.339 14 L HN 0.554 nan 8.230 nan 0.000 0.420 15 Q N 2.481 122.278 119.800 -0.005 0.000 2.310 15 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 15 Q C -1.856 174.138 176.000 -0.011 0.000 1.025 15 Q CA -0.552 55.238 55.803 -0.022 0.000 0.772 15 Q CB 1.948 30.686 28.738 -0.000 0.000 1.253 15 Q HN 0.570 nan 8.270 nan 0.000 0.450 16 L N 3.124 124.326 121.223 -0.034 0.000 2.313 16 L HA 0.592 4.932 4.340 -0.000 0.000 0.283 16 L C -0.595 176.357 176.870 0.137 0.000 1.013 16 L CA -0.585 54.289 54.840 0.057 0.000 0.816 16 L CB 2.055 44.156 42.059 0.069 0.000 1.236 16 L HN 0.595 nan 8.230 nan 0.000 0.419 17 T N 4.668 119.312 114.554 0.150 0.000 2.840 17 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 17 T C -0.464 174.289 174.700 0.089 0.000 0.991 17 T CA -0.373 61.812 62.100 0.142 0.000 0.964 17 T CB 1.366 70.272 68.868 0.063 0.000 0.954 17 T HN 0.299 nan 8.240 nan 0.000 0.438 18 L N 2.932 124.186 121.223 0.051 0.000 2.406 18 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 18 L C 1.045 177.846 176.870 -0.115 0.000 0.980 18 L CA -0.394 54.363 54.840 -0.140 0.000 0.831 18 L CB 1.475 43.239 42.059 -0.492 0.000 1.253 18 L HN 0.953 nan 8.230 nan 0.000 0.406 19 G N 3.430 112.184 108.800 -0.076 0.000 2.583 19 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.292 19 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.292 19 G C 0.441 175.326 174.900 -0.026 0.000 1.203 19 G CA 0.621 45.689 45.100 -0.054 0.000 0.987 19 G HN 0.929 nan 8.290 nan 0.000 0.554 20 N N 1.113 119.797 118.700 -0.026 0.000 2.322 20 N HA 0.319 5.059 4.740 -0.000 0.000 0.216 20 N C 0.351 175.866 175.510 0.008 0.000 1.144 20 N CA 0.949 53.995 53.050 -0.007 0.000 0.830 20 N CB 0.086 38.568 38.487 -0.008 0.000 1.034 20 N HN 1.278 nan 8.380 nan 0.000 0.484 21 S N -1.640 114.081 115.700 0.035 0.000 2.532 21 S HA 0.632 5.102 4.470 -0.000 0.000 0.299 21 S C -0.681 174.024 174.600 0.174 0.000 1.105 21 S CA -0.640 57.623 58.200 0.104 0.000 1.018 21 S CB 1.863 65.168 63.200 0.175 0.000 1.021 21 S HN 0.027 nan 8.310 nan 0.000 0.483 22 T N 3.354 117.951 114.554 0.072 0.000 2.824 22 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 22 T C -0.522 174.103 174.700 -0.124 0.000 0.993 22 T CA -0.458 61.650 62.100 0.013 0.000 0.967 22 T CB 0.631 69.500 68.868 0.001 0.000 0.960 22 T HN 0.664 nan 8.240 nan 0.000 0.441 23 I N 3.514 123.938 120.570 -0.243 0.000 2.377 23 I HA 0.440 4.610 4.170 -0.000 0.000 0.293 23 I C 0.678 176.655 176.117 -0.234 0.000 0.987 23 I CA -0.700 60.380 61.300 -0.366 0.000 1.185 23 I CB 1.874 39.422 38.000 -0.753 0.000 1.341 23 I HN 0.646 nan 8.210 nan 0.000 0.455 24 T N 1.096 115.551 114.554 -0.165 0.000 2.888 24 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 24 T C -0.432 174.222 174.700 -0.077 0.000 1.017 24 T CA -0.717 61.322 62.100 -0.101 0.000 1.022 24 T CB 2.114 70.947 68.868 -0.058 0.000 1.013 24 T HN 0.592 nan 8.240 nan 0.000 0.465 25 T N 0.865 115.394 114.554 -0.043 0.000 2.993 25 T HA 0.360 4.710 4.350 -0.000 0.000 0.312 25 T C -0.078 174.622 174.700 -0.000 0.000 1.115 25 T CA -0.589 61.508 62.100 -0.004 0.000 1.027 25 T CB 1.961 70.854 68.868 0.043 0.000 1.116 25 T HN 0.719 nan 8.240 nan 0.000 0.464 26 Q N 1.818 121.617 119.800 -0.001 0.000 2.281 26 Q HA 0.240 4.580 4.340 -0.000 0.000 0.215 26 Q C -0.120 175.881 176.000 0.002 0.000 0.867 26 Q CA 0.259 56.061 55.803 -0.001 0.000 0.940 26 Q CB 0.923 29.657 28.738 -0.008 0.000 1.111 26 Q HN 0.667 nan 8.270 nan 0.000 0.513 27 E N 0.779 120.981 120.200 0.004 0.000 3.651 27 E HA 0.392 4.742 4.350 -0.000 0.000 0.220 27 E C -1.230 175.374 176.600 0.005 0.000 1.222 27 E CA -0.340 56.062 56.400 0.003 0.000 1.114 27 E CB 1.328 31.026 29.700 -0.004 0.000 1.278 27 E HN 0.138 nan 8.360 nan 0.000 0.412 28 A N 0.809 123.638 122.820 0.014 0.000 2.269 28 A HA 0.778 5.098 4.320 -0.000 0.000 0.319 28 A C 0.207 177.798 177.584 0.011 0.000 1.110 28 A CA -0.431 51.617 52.037 0.017 0.000 0.847 28 A CB 0.997 20.018 19.000 0.034 0.000 1.161 28 A HN 0.399 nan 8.150 nan 0.000 0.497 29 A N 2.224 125.047 122.820 0.005 0.000 3.215 29 A HA 0.546 4.866 4.320 -0.000 0.000 0.320 29 A C 0.455 178.041 177.584 0.003 0.000 1.084 29 A CA -0.265 51.775 52.037 0.004 0.000 0.969 29 A CB -0.901 18.100 19.000 0.000 0.000 1.064 29 A HN 1.139 nan 8.150 nan 0.000 0.513 30 N N 0.066 118.773 118.700 0.011 0.000 6.260 30 N HA -0.195 4.545 4.740 -0.000 0.000 0.382 30 N C -0.163 175.355 175.510 0.012 0.000 0.928 30 N CA 1.433 54.492 53.050 0.015 0.000 1.195 30 N CB -0.703 37.790 38.487 0.010 0.000 0.819 30 N HN 1.212 nan 8.380 nan 0.000 0.400 31 S N -1.373 114.336 115.700 0.015 0.000 2.564 31 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 31 S C -0.760 173.832 174.600 -0.013 0.000 1.124 31 S CA -0.822 57.381 58.200 0.006 0.000 0.869 31 S CB 2.197 65.420 63.200 0.037 0.000 1.105 31 S HN 0.483 nan 8.310 nan 0.000 0.472 32 V N 1.928 121.808 119.914 -0.058 0.000 2.427 32 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 32 V C -0.543 175.490 176.094 -0.102 0.000 1.034 32 V CA -0.597 61.652 62.300 -0.086 0.000 0.893 32 V CB 1.597 33.331 31.823 -0.149 0.000 0.982 32 V HN 0.807 nan 8.190 nan 0.000 0.452 33 V N 4.942 124.820 119.914 -0.060 0.000 2.311 33 V HA 0.489 4.609 4.120 -0.000 0.000 0.275 33 V C 0.709 176.750 176.094 -0.088 0.000 1.022 33 V CA -0.765 61.484 62.300 -0.085 0.000 0.830 33 V CB 1.270 33.134 31.823 0.068 0.000 1.012 33 V HN 0.991 nan 8.190 nan 0.000 0.452 34 A N 4.582 127.300 122.820 -0.171 0.000 2.561 34 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 34 A C 0.431 177.989 177.584 -0.042 0.000 1.062 34 A CA 0.289 52.194 52.037 -0.221 0.000 0.761 34 A CB -0.832 18.008 19.000 -0.267 0.000 0.986 34 A HN 1.078 nan 8.150 nan 0.000 0.510 35 Y N 0.445 120.817 120.300 0.121 0.000 4.324 35 Y HA -0.285 4.265 4.550 -0.000 0.000 0.224 35 Y C 1.710 177.667 175.900 0.094 0.000 1.113 35 Y CA 1.424 59.594 58.100 0.117 0.000 1.887 35 Y CB -1.834 36.711 38.460 0.141 0.000 1.602 35 Y HN 2.130 nan 8.280 nan 0.000 0.654 36 G N -0.547 108.357 108.800 0.173 0.000 2.166 36 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 36 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 36 G C 0.254 175.261 174.900 0.179 0.000 0.986 36 G CA 0.320 45.512 45.100 0.154 0.000 0.683 36 G HN 0.340 nan 8.290 nan 0.000 0.527 37 R N -0.405 120.209 120.500 0.190 0.000 2.246 37 R HA 0.224 4.564 4.340 -0.000 0.000 0.332 37 R C 0.042 176.439 176.300 0.160 0.000 0.974 37 R CA -0.864 55.350 56.100 0.190 0.000 0.837 37 R CB 0.790 31.206 30.300 0.194 0.000 1.145 37 R HN 0.349 nan 8.270 nan 0.000 0.467 38 W N 5.643 126.970 121.300 0.045 0.000 2.190 38 W HA 0.158 4.818 4.660 0.000 0.000 0.330 38 W C -2.004 174.521 176.519 0.009 0.000 1.299 38 W CA -1.561 55.793 57.345 0.015 0.000 1.215 38 W CB 0.770 30.231 29.460 0.002 0.000 1.147 38 W HN 0.313 nan 8.180 nan 0.000 0.563 39 P HA -0.069 nan 4.420 nan 0.000 0.264 39 P C -1.009 176.320 177.300 0.048 0.000 1.183 39 P CA 0.874 63.920 63.100 -0.091 0.000 0.763 39 P CB 0.475 32.024 31.700 -0.252 0.000 0.807 40 E N 1.361 121.555 120.200 -0.011 0.000 2.393 40 E HA 0.403 4.753 4.350 -0.000 0.000 0.273 40 E C -1.033 175.499 176.600 -0.114 0.000 0.918 40 E CA -1.017 55.384 56.400 0.002 0.000 0.773 40 E CB 0.777 30.530 29.700 0.089 0.000 1.275 40 E HN 0.207 nan 8.360 nan 0.000 0.451 41 Y N 0.548 120.843 120.300 -0.009 0.000 2.326 41 Y HA 0.138 4.688 4.550 -0.000 0.000 0.333 41 Y C 0.491 176.366 175.900 -0.042 0.000 1.240 41 Y CA -0.609 57.461 58.100 -0.049 0.000 1.365 41 Y CB 0.586 39.020 38.460 -0.045 0.000 1.289 41 Y HN 0.441 nan 8.280 nan 0.000 0.548 42 L N 4.312 125.595 121.223 0.100 0.000 2.562 42 L HA 0.088 4.428 4.340 -0.000 0.000 0.271 42 L C -0.065 176.838 176.870 0.055 0.000 1.167 42 L CA 0.040 54.907 54.840 0.045 0.000 0.917 42 L CB -0.251 41.803 42.059 -0.008 0.000 1.187 42 L HN 0.520 nan 8.230 nan 0.000 0.482 43 R N 3.930 124.460 120.500 0.050 0.000 2.590 43 R HA 0.025 4.365 4.340 -0.000 0.000 0.274 43 R C 0.824 177.139 176.300 0.025 0.000 1.061 43 R CA -0.402 55.722 56.100 0.039 0.000 1.081 43 R CB 0.314 30.637 30.300 0.039 0.000 0.984 43 R HN 0.622 nan 8.270 nan 0.000 0.448 44 D N 0.982 121.393 120.400 0.018 0.000 2.172 44 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 44 D C 1.672 177.981 176.300 0.015 0.000 0.999 44 D CA 2.176 56.184 54.000 0.013 0.000 0.856 44 D CB -0.167 40.638 40.800 0.009 0.000 0.934 44 D HN 0.579 nan 8.370 nan 0.000 0.453 45 S N -0.127 115.584 115.700 0.018 0.000 2.447 45 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 45 S C 1.550 176.162 174.600 0.020 0.000 1.006 45 S CA 0.629 58.839 58.200 0.018 0.000 0.957 45 S CB -0.123 63.089 63.200 0.019 0.000 0.773 45 S HN 0.318 nan 8.310 nan 0.000 0.507 46 E N 0.959 121.173 120.200 0.023 0.000 2.498 46 E HA 0.434 4.784 4.350 -0.000 0.000 0.203 46 E C 0.537 177.151 176.600 0.023 0.000 1.013 46 E CA -0.070 56.346 56.400 0.026 0.000 0.927 46 E CB 0.560 30.280 29.700 0.033 0.000 1.012 46 E HN 0.613 nan 8.360 nan 0.000 0.482 47 A N 1.413 124.244 122.820 0.018 0.000 2.466 47 A HA 0.025 4.345 4.320 -0.000 0.000 0.238 47 A C 0.681 178.275 177.584 0.016 0.000 1.074 47 A CA 0.316 52.361 52.037 0.014 0.000 0.774 47 A CB 0.334 19.341 19.000 0.012 0.000 1.015 47 A HN 0.275 nan 8.150 nan 0.000 0.498 48 N N -0.143 118.565 118.700 0.014 0.000 2.765 48 N HA 0.102 4.842 4.740 -0.000 0.000 0.256 48 N C -2.051 173.476 175.510 0.029 0.000 0.985 48 N CA -0.125 52.938 53.050 0.022 0.000 0.980 48 N CB 0.159 38.660 38.487 0.023 0.000 1.701 48 N HN 0.532 nan 8.380 nan 0.000 0.683 49 P HA 0.078 nan 4.420 nan 0.000 0.271 49 P C 0.955 178.279 177.300 0.041 0.000 1.220 49 P CA 0.029 63.158 63.100 0.047 0.000 0.768 49 P CB 1.359 33.088 31.700 0.049 0.000 0.848 50 V N -0.529 119.413 119.914 0.046 0.000 3.306 50 V HA -0.018 4.102 4.120 -0.000 0.000 0.264 50 V C 0.661 176.778 176.094 0.038 0.000 1.149 50 V CA 0.395 62.717 62.300 0.037 0.000 1.143 50 V CB -1.131 30.712 31.823 0.034 0.000 0.767 50 V HN 0.547 nan 8.190 nan 0.000 0.476 51 D N 0.420 120.851 120.400 0.052 0.000 2.372 51 D HA 0.007 4.647 4.640 -0.000 0.000 0.243 51 D C 0.130 176.459 176.300 0.048 0.000 1.121 51 D CA -0.401 53.632 54.000 0.055 0.000 0.898 51 D CB 0.701 41.547 40.800 0.078 0.000 1.202 51 D HN 0.198 nan 8.370 nan 0.000 0.428 52 Q N 1.563 121.388 119.800 0.042 0.000 2.264 52 Q HA 0.071 4.411 4.340 -0.000 0.000 0.296 52 Q C -2.019 174.010 176.000 0.048 0.000 1.103 52 Q CA -0.719 55.105 55.803 0.034 0.000 0.967 52 Q CB 0.299 29.055 28.738 0.030 0.000 1.090 52 Q HN 0.405 nan 8.270 nan 0.000 0.379 53 P HA 0.120 nan 4.420 nan 0.000 0.274 53 P C -0.763 176.568 177.300 0.052 0.000 1.237 53 P CA -0.218 62.903 63.100 0.034 0.000 0.793 53 P CB 0.563 32.263 31.700 0.001 0.000 0.977 54 T N 1.827 116.424 114.554 0.071 0.000 2.743 54 T HA 0.255 4.605 4.350 -0.000 0.000 0.293 54 T C -0.119 174.666 174.700 0.142 0.000 0.945 54 T CA -0.368 61.798 62.100 0.109 0.000 1.030 54 T CB 0.185 69.133 68.868 0.135 0.000 0.912 54 T HN 0.319 nan 8.240 nan 0.000 0.483 55 E N 3.908 124.181 120.200 0.122 0.000 2.255 55 E HA 0.201 4.551 4.350 -0.000 0.000 0.245 55 E C -1.716 174.985 176.600 0.169 0.000 0.909 55 E CA -1.935 54.562 56.400 0.162 0.000 0.747 55 E CB 1.299 31.042 29.700 0.072 0.000 1.215 55 E HN 0.374 nan 8.360 nan 0.000 0.424 56 P HA -0.135 nan 4.420 nan 0.000 0.225 56 P C 0.349 177.737 177.300 0.147 0.000 1.148 56 P CA 0.737 63.944 63.100 0.178 0.000 0.779 56 P CB 0.253 32.085 31.700 0.219 0.000 0.780 57 D N -0.439 120.058 120.400 0.162 0.000 3.584 57 D HA -0.280 4.360 4.640 -0.000 0.000 0.153 57 D C 1.325 177.678 176.300 0.089 0.000 0.949 57 D CA 2.912 56.988 54.000 0.127 0.000 1.011 57 D CB -1.006 39.849 40.800 0.091 0.000 0.476 57 D HN -0.024 nan 8.370 nan 0.000 0.460 58 V N -2.131 117.816 119.914 0.054 0.000 2.546 58 V HA -0.053 4.067 4.120 -0.000 0.000 0.254 58 V C 2.353 178.470 176.094 0.037 0.000 1.076 58 V CA 2.938 65.253 62.300 0.025 0.000 1.087 58 V CB -1.592 30.238 31.823 0.013 0.000 0.674 58 V HN 0.677 nan 8.190 nan 0.000 0.470 59 A N 0.024 122.888 122.820 0.074 0.000 2.015 59 A HA 0.289 4.609 4.320 -0.000 0.000 0.219 59 A C 2.304 179.994 177.584 0.176 0.000 1.163 59 A CA 2.181 54.280 52.037 0.103 0.000 0.646 59 A CB -0.488 18.575 19.000 0.105 0.000 0.806 59 A HN 0.999 nan 8.150 nan 0.000 0.448 60 A N -2.259 120.685 122.820 0.207 0.000 2.026 60 A HA 0.240 4.560 4.320 -0.000 0.000 0.198 60 A C 0.959 178.676 177.584 0.221 0.000 1.390 60 A CA 0.532 52.777 52.037 0.348 0.000 0.915 60 A CB -0.242 19.041 19.000 0.472 0.000 0.974 60 A HN 0.432 nan 8.150 nan 0.000 0.477 61 C N 2.961 122.311 119.300 0.082 0.000 2.756 61 C HA 0.549 5.009 4.460 -0.000 0.000 0.504 61 C C 0.832 175.708 174.990 -0.191 0.000 1.028 61 C CA -0.467 58.513 59.018 -0.063 0.000 1.167 61 C CB -2.613 25.098 27.740 -0.048 0.000 1.444 61 C HN 0.573 nan 8.230 nan 0.000 0.577 62 R N -0.624 119.698 120.500 -0.297 0.000 2.795 62 R HA 0.623 4.963 4.340 -0.000 0.000 0.268 62 R C -1.489 174.444 176.300 -0.610 0.000 1.041 62 R CA -0.837 54.991 56.100 -0.455 0.000 0.927 62 R CB 0.655 30.735 30.300 -0.367 0.000 1.235 62 R HN 0.064 nan 8.270 nan 0.000 0.463 63 F N 1.631 121.384 119.950 -0.327 0.000 2.438 63 F HA 0.318 4.845 4.527 -0.000 0.000 0.360 63 F C -0.526 175.067 175.800 -0.345 0.000 1.118 63 F CA -0.146 57.693 58.000 -0.268 0.000 1.164 63 F CB 0.406 39.308 39.000 -0.162 0.000 1.131 63 F HN 0.275 nan 8.300 nan 0.000 0.527 64 Y N 1.322 121.704 120.300 0.137 0.000 2.326 64 Y HA 0.327 4.877 4.550 -0.000 0.000 0.337 64 Y C 0.622 176.544 175.900 0.037 0.000 1.023 64 Y CA -0.862 57.280 58.100 0.069 0.000 1.143 64 Y CB 1.031 39.510 38.460 0.031 0.000 1.183 64 Y HN 0.378 nan 8.280 nan 0.000 0.485 65 T N 5.821 120.469 114.554 0.157 0.000 2.728 65 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 65 T C 0.240 174.960 174.700 0.033 0.000 0.940 65 T CA -0.628 61.503 62.100 0.051 0.000 1.013 65 T CB -0.121 68.757 68.868 0.017 0.000 0.912 65 T HN 0.367 nan 8.240 nan 0.000 0.484 66 L N 1.948 123.151 121.223 -0.033 0.000 2.468 66 L HA 0.402 4.742 4.340 -0.000 0.000 0.254 66 L C 0.579 177.435 176.870 -0.023 0.000 1.171 66 L CA -1.226 53.592 54.840 -0.036 0.000 0.809 66 L CB 0.283 42.271 42.059 -0.119 0.000 1.155 66 L HN 0.444 nan 8.230 nan 0.000 0.473 67 D N 0.760 121.174 120.400 0.023 0.000 2.493 67 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 67 D C 0.012 176.322 176.300 0.017 0.000 1.142 67 D CA 0.372 54.391 54.000 0.031 0.000 0.872 67 D CB 0.589 41.424 40.800 0.059 0.000 1.173 67 D HN 0.457 nan 8.370 nan 0.000 0.467 68 T N 1.572 116.122 114.554 -0.005 0.000 2.867 68 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 68 T C 0.746 175.443 174.700 -0.005 0.000 0.989 68 T CA -0.580 61.503 62.100 -0.029 0.000 1.159 68 T CB 0.493 69.344 68.868 -0.028 0.000 0.928 68 T HN 0.228 nan 8.240 nan 0.000 0.538 69 V N 1.001 120.885 119.914 -0.050 0.000 3.234 69 V HA 0.832 4.952 4.120 -0.000 0.000 0.317 69 V C 0.188 176.276 176.094 -0.010 0.000 1.081 69 V CA -0.958 61.322 62.300 -0.032 0.000 1.037 69 V CB 1.931 33.643 31.823 -0.186 0.000 1.148 69 V HN 0.718 nan 8.190 nan 0.000 0.453 70 S N 1.303 117.087 115.700 0.139 0.000 2.552 70 S HA 0.458 4.928 4.470 -0.000 0.000 0.314 70 S C -1.285 173.596 174.600 0.467 0.000 1.099 70 S CA -0.474 57.860 58.200 0.223 0.000 1.070 70 S CB 0.691 64.006 63.200 0.192 0.000 0.998 70 S HN 0.891 nan 8.310 nan 0.000 0.474 71 W N 5.990 127.419 121.300 0.215 0.000 2.331 71 W HA 0.565 5.225 4.660 -0.000 0.000 0.306 71 W C 0.116 176.782 176.519 0.245 0.000 1.162 71 W CA -0.685 56.881 57.345 0.368 0.000 1.232 71 W CB 0.569 30.196 29.460 0.279 0.000 1.235 71 W HN 0.725 nan 8.180 nan 0.000 0.479 72 T N 2.160 117.006 114.554 0.487 0.000 2.831 72 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 72 T C 0.761 175.552 174.700 0.151 0.000 1.070 72 T CA -0.776 61.429 62.100 0.176 0.000 1.010 72 T CB 1.921 70.892 68.868 0.172 0.000 1.264 72 T HN 0.399 nan 8.240 nan 0.000 0.532 73 K N 0.061 120.504 120.400 0.072 0.000 2.280 73 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 73 K C 1.370 178.041 176.600 0.117 0.000 1.047 73 K CA 1.266 57.605 56.287 0.087 0.000 0.942 73 K CB -0.085 32.445 32.500 0.050 0.000 0.739 73 K HN 0.571 nan 8.250 nan 0.000 0.457 74 E N 0.573 120.841 120.200 0.114 0.000 2.435 74 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 74 E C -0.099 176.550 176.600 0.082 0.000 1.029 74 E CA 0.097 56.551 56.400 0.090 0.000 0.865 74 E CB 0.284 30.027 29.700 0.071 0.000 0.833 74 E HN -0.017 nan 8.360 nan 0.000 0.510 75 S N 2.033 117.816 115.700 0.138 0.000 2.506 75 S HA 0.053 4.523 4.470 -0.000 0.000 0.291 75 S C 1.025 175.552 174.600 -0.122 0.000 1.230 75 S CA -0.236 57.968 58.200 0.007 0.000 1.107 75 S CB 0.504 63.805 63.200 0.169 0.000 0.942 75 S HN 0.144 nan 8.310 nan 0.000 0.502 76 R N 2.136 122.514 120.500 -0.205 0.000 2.200 76 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 76 R C 1.236 177.390 176.300 -0.243 0.000 1.033 76 R CA 0.491 56.504 56.100 -0.145 0.000 1.000 76 R CB -0.647 29.633 30.300 -0.033 0.000 0.906 76 R HN 0.805 nan 8.270 nan 0.000 0.462 77 G N -0.788 107.684 108.800 -0.546 0.000 2.353 77 G HA2 0.156 4.116 3.960 -0.000 0.000 0.308 77 G HA3 0.156 4.116 3.960 -0.000 0.000 0.308 77 G C -1.763 172.932 174.900 -0.342 0.000 1.418 77 G CA -0.998 43.849 45.100 -0.421 0.000 0.966 77 G HN 0.029 nan 8.290 nan 0.000 0.638 78 W N 0.101 121.597 121.300 0.326 0.000 2.950 78 W HA 0.733 5.393 4.660 -0.000 0.000 0.340 78 W C -0.533 176.049 176.519 0.104 0.000 1.139 78 W CA -1.205 56.137 57.345 -0.004 0.000 1.188 78 W CB 2.188 31.533 29.460 -0.191 0.000 1.426 78 W HN 0.875 nan 8.180 nan 0.000 0.531 79 W N 1.212 122.353 121.300 -0.265 0.000 3.107 79 W HA 0.658 5.318 4.660 -0.000 0.000 0.331 79 W C -1.805 174.455 176.519 -0.432 0.000 1.204 79 W CA -1.690 55.556 57.345 -0.164 0.000 1.184 79 W CB 1.117 30.418 29.460 -0.265 0.000 1.421 79 W HN 0.412 nan 8.180 nan 0.000 0.544 80 W N 1.908 123.408 121.300 0.334 0.000 3.033 80 W HA 0.381 5.041 4.660 -0.000 0.000 0.336 80 W C -0.561 176.102 176.519 0.240 0.000 1.173 80 W CA -0.981 56.472 57.345 0.180 0.000 1.185 80 W CB 2.720 32.202 29.460 0.038 0.000 1.425 80 W HN 0.045 nan 8.180 nan 0.000 0.536 81 K N 2.509 123.153 120.400 0.408 0.000 2.259 81 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 81 K C -0.799 175.883 176.600 0.137 0.000 0.936 81 K CA -1.014 55.424 56.287 0.251 0.000 0.810 81 K CB 2.314 34.954 32.500 0.233 0.000 1.143 81 K HN 0.396 nan 8.250 nan 0.000 0.427 82 L N 3.819 125.073 121.223 0.051 0.000 2.346 82 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 82 L C -1.364 175.557 176.870 0.084 0.000 1.006 82 L CA -1.830 52.963 54.840 -0.079 0.000 0.817 82 L CB 2.276 44.025 42.059 -0.518 0.000 1.272 82 L HN 0.369 nan 8.230 nan 0.000 0.421 83 P HA -0.101 nan 4.420 nan 0.000 0.237 83 P C 0.708 178.127 177.300 0.198 0.000 1.178 83 P CA 0.570 63.829 63.100 0.265 0.000 0.766 83 P CB 0.402 32.402 31.700 0.500 0.000 0.876 84 D N 1.690 122.177 120.400 0.144 0.000 2.157 84 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 84 D C 2.076 178.462 176.300 0.143 0.000 1.004 84 D CA 2.111 56.193 54.000 0.137 0.000 0.854 84 D CB -0.622 40.250 40.800 0.119 0.000 0.936 84 D HN 0.077 nan 8.370 nan 0.000 0.446 85 A N -0.338 122.564 122.820 0.136 0.000 1.978 85 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 85 A C 2.206 179.836 177.584 0.076 0.000 1.170 85 A CA 1.176 53.292 52.037 0.132 0.000 0.636 85 A CB -0.565 18.494 19.000 0.099 0.000 0.810 85 A HN 0.434 nan 8.150 nan 0.000 0.448 86 L N -0.448 120.825 121.223 0.083 0.000 2.607 86 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 86 L C 2.340 179.338 176.870 0.213 0.000 1.123 86 L CA 0.385 55.272 54.840 0.080 0.000 0.890 86 L CB -0.292 41.761 42.059 -0.010 0.000 1.103 86 L HN 0.547 nan 8.230 nan 0.000 0.468 87 R N -0.204 120.416 120.500 0.201 0.000 2.159 87 R HA -0.160 4.179 4.340 -0.000 0.000 0.237 87 R C 0.311 176.746 176.300 0.226 0.000 1.131 87 R CA 1.613 57.828 56.100 0.191 0.000 0.982 87 R CB -0.331 30.111 30.300 0.237 0.000 0.868 87 R HN 0.285 nan 8.270 nan 0.000 0.453 88 D N 0.221 120.712 120.400 0.151 0.000 2.368 88 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 88 D C -0.092 176.228 176.300 0.033 0.000 1.112 88 D CA 0.087 54.153 54.000 0.109 0.000 0.834 88 D CB 0.406 41.259 40.800 0.089 0.000 0.953 88 D HN 0.145 nan 8.370 nan 0.000 0.505 89 M N 1.083 120.652 119.600 -0.052 0.000 2.319 89 M HA 0.254 4.734 4.480 -0.000 0.000 0.343 89 M C 1.370 177.513 176.300 -0.261 0.000 1.364 89 M CA -0.071 55.042 55.300 -0.312 0.000 1.292 89 M CB 0.008 32.126 32.600 -0.803 0.000 1.432 89 M HN 0.091 nan 8.290 nan 0.000 0.448 90 G N 3.430 112.236 108.800 0.010 0.000 2.652 90 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.318 90 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.318 90 G C 0.838 175.831 174.900 0.155 0.000 1.295 90 G CA 0.297 45.495 45.100 0.163 0.000 0.999 90 G HN 0.660 nan 8.290 nan 0.000 0.548 91 L N 0.056 121.410 121.223 0.220 0.000 2.478 91 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 91 L C 2.532 179.497 176.870 0.158 0.000 1.140 91 L CA 1.014 55.953 54.840 0.165 0.000 0.842 91 L CB -0.337 41.817 42.059 0.159 0.000 0.953 91 L HN 0.477 nan 8.230 nan 0.000 0.452 92 F N 0.944 120.952 119.950 0.097 0.000 2.084 92 F HA -0.099 4.428 4.527 -0.000 0.000 0.296 92 F C 2.257 178.052 175.800 -0.009 0.000 1.111 92 F CA 1.647 59.692 58.000 0.075 0.000 1.224 92 F CB -0.706 38.336 39.000 0.070 0.000 0.991 92 F HN -0.014 nan 8.300 nan 0.000 0.471 93 G N -0.037 108.732 108.800 -0.051 0.000 2.446 93 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 93 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 93 G C 1.510 176.380 174.900 -0.051 0.000 1.168 93 G CA 0.814 45.858 45.100 -0.094 0.000 0.771 93 G HN 0.361 nan 8.290 nan 0.000 0.551 94 Q N 0.615 120.432 119.800 0.027 0.000 2.061 94 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 94 Q C 2.507 178.545 176.000 0.062 0.000 0.984 94 Q CA 1.055 56.928 55.803 0.117 0.000 0.846 94 Q CB -0.568 28.252 28.738 0.137 0.000 0.902 94 Q HN 0.490 nan 8.270 nan 0.000 0.421 95 N N 0.360 118.940 118.700 -0.200 0.000 2.166 95 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 95 N C 1.828 176.887 175.510 -0.751 0.000 1.019 95 N CA 0.934 53.689 53.050 -0.491 0.000 0.856 95 N CB -0.194 37.759 38.487 -0.890 0.000 0.993 95 N HN 0.269 nan 8.380 nan 0.000 0.426 96 M N -0.103 119.006 119.600 -0.817 0.000 2.065 96 M HA -0.220 4.260 4.480 -0.000 0.000 0.259 96 M C 1.390 177.502 176.300 -0.314 0.000 1.069 96 M CA 1.709 56.666 55.300 -0.571 0.000 1.110 96 M CB -0.145 32.028 32.600 -0.713 0.000 1.328 96 M HN 0.049 nan 8.290 nan 0.000 0.405 97 Y N -1.386 118.846 120.300 -0.114 0.000 2.516 97 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 97 Y C 1.531 177.346 175.900 -0.142 0.000 1.131 97 Y CA 0.962 59.003 58.100 -0.099 0.000 1.281 97 Y CB -0.442 37.931 38.460 -0.146 0.000 1.013 97 Y HN 0.296 nan 8.280 nan 0.000 0.554 98 Y N -1.421 118.889 120.300 0.017 0.000 2.544 98 Y HA 0.027 4.577 4.550 -0.000 0.000 0.286 98 Y C 0.136 175.916 175.900 -0.201 0.000 1.141 98 Y CA 0.295 58.327 58.100 -0.112 0.000 1.299 98 Y CB -0.141 38.173 38.460 -0.244 0.000 1.030 98 Y HN 0.056 nan 8.280 nan 0.000 0.543 99 H N -2.872 116.278 119.070 0.134 0.000 2.572 99 H HA 0.134 4.690 4.556 -0.000 0.000 0.359 99 H C 0.283 175.736 175.328 0.208 0.000 1.134 99 H CA -1.012 55.137 56.048 0.168 0.000 1.187 99 H CB 0.847 30.711 29.762 0.170 0.000 1.597 99 H HN -0.067 nan 8.280 nan 0.000 0.524 100 Y N 2.512 122.940 120.300 0.213 0.000 2.181 100 Y HA 0.010 4.560 4.550 -0.000 0.000 0.288 100 Y C -0.444 175.552 175.900 0.161 0.000 1.146 100 Y CA 1.390 59.581 58.100 0.152 0.000 1.164 100 Y CB -0.011 38.519 38.460 0.117 0.000 0.982 100 Y HN 0.411 nan 8.280 nan 0.000 0.515 101 L N 0.054 121.255 121.223 -0.038 0.000 2.362 101 L HA 0.727 5.067 4.340 -0.000 0.000 0.271 101 L C -0.014 176.856 176.870 -0.001 0.000 1.002 101 L CA -0.525 54.208 54.840 -0.178 0.000 0.818 101 L CB 2.146 44.019 42.059 -0.310 0.000 1.298 101 L HN 0.134 nan 8.230 nan 0.000 0.420 102 G N 1.531 110.282 108.800 -0.083 0.000 2.732 102 G HA2 0.673 4.633 3.960 -0.000 0.000 0.296 102 G HA3 0.673 4.633 3.960 -0.000 0.000 0.296 102 G C -1.818 172.851 174.900 -0.385 0.000 1.448 102 G CA -0.749 44.195 45.100 -0.261 0.000 0.911 102 G HN 0.661 nan 8.290 nan 0.000 0.528 103 R N -0.724 119.385 120.500 -0.652 0.000 2.795 103 R HA 0.898 5.237 4.340 -0.000 0.000 0.275 103 R C -1.151 174.761 176.300 -0.646 0.000 0.981 103 R CA -0.986 54.621 56.100 -0.822 0.000 0.917 103 R CB 2.270 31.808 30.300 -1.270 0.000 1.202 103 R HN 0.693 nan 8.270 nan 0.000 0.469 104 S N 0.009 115.441 115.700 -0.447 0.000 2.543 104 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 104 S C -0.946 173.405 174.600 -0.416 0.000 1.149 104 S CA -0.315 57.645 58.200 -0.400 0.000 0.866 104 S CB 1.642 64.640 63.200 -0.336 0.000 1.111 104 S HN 0.950 nan 8.310 nan 0.000 0.457 105 G N 1.361 109.835 108.800 -0.544 0.000 2.552 105 G HA2 0.754 4.714 3.960 -0.000 0.000 0.318 105 G HA3 0.754 4.714 3.960 -0.000 0.000 0.318 105 G C -1.922 172.418 174.900 -0.932 0.000 1.240 105 G CA -0.483 44.313 45.100 -0.506 0.000 1.002 105 G HN 0.602 nan 8.290 nan 0.000 0.493 106 Y N -1.840 118.313 120.300 -0.244 0.000 2.513 106 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 106 Y C 0.050 175.766 175.900 -0.307 0.000 1.055 106 Y CA -0.843 57.094 58.100 -0.273 0.000 1.020 106 Y CB 2.299 40.598 38.460 -0.267 0.000 1.301 106 Y HN 0.419 nan 8.280 nan 0.000 0.453 107 T N 3.042 117.542 114.554 -0.090 0.000 2.743 107 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 107 T C -0.626 174.096 174.700 0.038 0.000 0.972 107 T CA -0.525 61.538 62.100 -0.061 0.000 0.967 107 T CB 0.394 69.271 68.868 0.016 0.000 0.926 107 T HN 0.326 nan 8.240 nan 0.000 0.459 108 V N 4.607 124.497 119.914 -0.040 0.000 2.383 108 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 108 V C -0.290 175.807 176.094 0.005 0.000 1.036 108 V CA -0.673 61.594 62.300 -0.056 0.000 0.889 108 V CB 0.750 32.470 31.823 -0.170 0.000 0.985 108 V HN 0.825 nan 8.190 nan 0.000 0.459 109 H N 3.788 122.792 119.070 -0.110 0.000 2.792 109 H HA 0.567 5.123 4.556 -0.000 0.000 0.298 109 H C -0.805 174.411 175.328 -0.187 0.000 1.042 109 H CA -0.381 55.577 56.048 -0.150 0.000 1.300 109 H CB 1.364 31.010 29.762 -0.194 0.000 1.431 109 H HN 0.436 nan 8.280 nan 0.000 0.496 110 V N 5.696 125.339 119.914 -0.451 0.000 2.461 110 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 110 V C -0.029 175.767 176.094 -0.496 0.000 1.047 110 V CA -0.409 61.644 62.300 -0.412 0.000 0.955 110 V CB 1.217 32.855 31.823 -0.308 0.000 0.988 110 V HN 0.772 nan 8.190 nan 0.000 0.471 111 Q N 3.228 122.809 119.800 -0.365 0.000 2.333 111 Q HA 0.607 4.947 4.340 -0.000 0.000 0.268 111 Q C -0.835 175.060 176.000 -0.175 0.000 1.007 111 Q CA -0.226 55.413 55.803 -0.272 0.000 0.810 111 Q CB 2.019 30.641 28.738 -0.194 0.000 1.264 111 Q HN 0.788 nan 8.270 nan 0.000 0.452 112 C N 4.930 124.155 119.300 -0.124 0.000 3.027 112 C HA 0.384 4.844 4.460 -0.000 0.000 0.350 112 C C -1.205 173.767 174.990 -0.029 0.000 1.042 112 C CA -0.723 58.266 59.018 -0.048 0.000 1.350 112 C CB -0.297 27.447 27.740 0.006 0.000 1.809 112 C HN 0.993 nan 8.230 nan 0.000 0.513 113 N N 3.739 122.407 118.700 -0.053 0.000 2.466 113 N HA 0.810 5.550 4.740 -0.000 0.000 0.294 113 N C -0.048 175.380 175.510 -0.137 0.000 1.129 113 N CA 0.064 53.070 53.050 -0.073 0.000 0.931 113 N CB 2.405 40.849 38.487 -0.071 0.000 1.193 113 N HN 0.667 nan 8.380 nan 0.000 0.500 114 A N 1.036 123.740 122.820 -0.194 0.000 2.254 114 A HA 0.654 4.974 4.320 -0.000 0.000 0.186 114 A C -0.497 176.866 177.584 -0.369 0.000 1.413 114 A CA 0.460 52.233 52.037 -0.439 0.000 1.742 114 A CB -0.070 18.595 19.000 -0.559 0.000 2.016 114 A HN 1.093 nan 8.150 nan 0.000 0.796 115 S N -1.432 114.123 115.700 -0.242 0.000 2.587 115 S HA 0.389 4.859 4.470 -0.000 0.000 0.269 115 S C -0.396 174.312 174.600 0.181 0.000 1.154 115 S CA 0.001 58.237 58.200 0.060 0.000 0.824 115 S CB 0.947 64.287 63.200 0.234 0.000 1.118 115 S HN 0.467 nan 8.310 nan 0.000 0.462 116 K N 0.005 120.495 120.400 0.150 0.000 2.519 116 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 116 K C -0.004 176.467 176.600 -0.216 0.000 1.041 116 K CA 1.322 57.572 56.287 -0.063 0.000 0.954 116 K CB -0.499 31.870 32.500 -0.219 0.000 0.774 116 K HN 0.609 nan 8.250 nan 0.000 0.480 117 F N -0.646 119.438 119.950 0.223 0.000 2.653 117 F HA 0.159 4.686 4.527 -0.000 0.000 0.304 117 F C 0.450 176.444 175.800 0.324 0.000 1.092 117 F CA -0.452 57.694 58.000 0.243 0.000 1.279 117 F CB 0.083 39.248 39.000 0.275 0.000 1.044 117 F HN -0.067 nan 8.300 nan 0.000 0.564 118 H N -0.140 119.113 119.070 0.305 0.000 2.544 118 H HA 0.629 5.185 4.556 -0.000 0.000 0.342 118 H C -0.300 175.090 175.328 0.104 0.000 1.185 118 H CA -0.601 55.578 56.048 0.219 0.000 1.264 118 H CB 0.879 30.658 29.762 0.029 0.000 1.607 118 H HN 0.089 nan 8.280 nan 0.000 0.550 119 Q N -0.089 119.826 119.800 0.191 0.000 2.456 119 Q HA 0.680 5.020 4.340 -0.000 0.000 0.284 119 Q C -0.925 175.132 176.000 0.094 0.000 1.061 119 Q CA -1.189 54.688 55.803 0.123 0.000 0.799 119 Q CB 3.471 32.266 28.738 0.095 0.000 1.445 119 Q HN 0.947 nan 8.270 nan 0.000 0.411 120 G N -0.371 108.528 108.800 0.164 0.000 2.312 120 G HA2 0.430 4.390 3.960 -0.000 0.000 0.347 120 G HA3 0.430 4.390 3.960 -0.000 0.000 0.347 120 G C -1.929 173.225 174.900 0.424 0.000 1.564 120 G CA -0.309 44.976 45.100 0.308 0.000 0.981 120 G HN 0.751 nan 8.290 nan 0.000 0.678 121 A N 1.069 124.156 122.820 0.445 0.000 2.402 121 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 121 A C -0.477 177.206 177.584 0.166 0.000 1.051 121 A CA -0.516 51.687 52.037 0.277 0.000 0.716 121 A CB 1.074 20.186 19.000 0.186 0.000 1.223 121 A HN 1.128 nan 8.150 nan 0.000 0.425 122 L N 2.588 123.819 121.223 0.014 0.000 2.265 122 L HA 0.540 4.880 4.340 -0.000 0.000 0.288 122 L C 0.982 177.802 176.870 -0.083 0.000 1.058 122 L CA -0.470 54.283 54.840 -0.145 0.000 0.809 122 L CB 1.690 43.564 42.059 -0.309 0.000 1.179 122 L HN 0.832 nan 8.230 nan 0.000 0.429 123 G N 3.404 112.165 108.800 -0.064 0.000 2.338 123 G HA2 0.451 4.411 3.960 -0.000 0.000 0.295 123 G HA3 0.451 4.411 3.960 -0.000 0.000 0.295 123 G C -0.465 174.175 174.900 -0.433 0.000 1.132 123 G CA -0.258 44.688 45.100 -0.257 0.000 0.922 123 G HN 0.334 nan 8.290 nan 0.000 0.427 124 V N 3.653 123.230 119.914 -0.562 0.000 2.328 124 V HA 0.408 4.528 4.120 -0.000 0.000 0.278 124 V C -0.719 175.060 176.094 -0.526 0.000 1.021 124 V CA -0.572 61.507 62.300 -0.368 0.000 0.838 124 V CB 0.184 31.875 31.823 -0.220 0.000 0.999 124 V HN 0.537 nan 8.190 nan 0.000 0.447 125 F N 2.795 122.752 119.950 0.011 0.000 2.458 125 F HA 0.748 5.275 4.527 -0.000 0.000 0.336 125 F C 0.507 176.321 175.800 0.024 0.000 1.114 125 F CA -0.728 57.288 58.000 0.027 0.000 0.987 125 F CB 1.807 40.798 39.000 -0.016 0.000 1.130 125 F HN 0.479 nan 8.300 nan 0.000 0.458 126 A N 3.463 126.401 122.820 0.195 0.000 2.273 126 A HA 0.687 5.007 4.320 -0.000 0.000 0.320 126 A C -0.976 176.774 177.584 0.277 0.000 1.358 126 A CA -0.591 51.528 52.037 0.137 0.000 0.910 126 A CB 0.163 19.076 19.000 -0.144 0.000 1.159 126 A HN 0.551 nan 8.150 nan 0.000 0.526 127 V N 5.494 125.483 119.914 0.125 0.000 2.370 127 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 127 V C -2.240 173.769 176.094 -0.141 0.000 1.029 127 V CA -1.768 60.328 62.300 -0.341 0.000 0.870 127 V CB 1.313 32.738 31.823 -0.664 0.000 0.984 127 V HN 0.752 nan 8.190 nan 0.000 0.451 128 P HA 0.140 nan 4.420 nan 0.000 0.271 128 P C 0.009 177.109 177.300 -0.335 0.000 1.216 128 P CA 0.181 62.917 63.100 -0.606 0.000 0.771 128 P CB 0.370 31.749 31.700 -0.534 0.000 0.864 129 E N 0.598 120.628 120.200 -0.284 0.000 2.228 129 E HA -0.245 4.105 4.350 -0.000 0.000 0.213 129 E C -0.028 176.486 176.600 -0.143 0.000 1.282 129 E CA 0.635 56.950 56.400 -0.141 0.000 0.707 129 E CB -1.750 27.894 29.700 -0.094 0.000 1.150 129 E HN 0.627 nan 8.360 nan 0.000 0.362 130 M N 1.030 120.529 119.600 -0.167 0.000 3.445 130 M HA 0.023 4.503 4.480 -0.000 0.000 0.224 130 M C -0.293 175.854 176.300 -0.255 0.000 1.551 130 M CA 0.044 55.213 55.300 -0.219 0.000 1.671 130 M CB -0.220 32.254 32.600 -0.209 0.000 1.159 130 M HN 0.202 nan 8.290 nan 0.000 0.547 131 C N 4.525 123.703 119.300 -0.203 0.000 2.657 131 C HA 0.231 4.691 4.460 -0.000 0.000 0.404 131 C C 0.533 175.309 174.990 -0.358 0.000 1.369 131 C CA -0.727 58.164 59.018 -0.212 0.000 1.665 131 C CB -1.478 26.196 27.740 -0.110 0.000 2.453 131 C HN 0.667 nan 8.230 nan 0.000 0.599 132 L N 3.408 124.240 121.223 -0.651 0.000 2.360 132 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 132 L C 0.796 177.369 176.870 -0.495 0.000 1.057 132 L CA -0.320 54.007 54.840 -0.854 0.000 0.803 132 L CB 0.575 41.596 42.059 -1.730 0.000 1.207 132 L HN 0.709 nan 8.230 nan 0.000 0.445 133 A N 0.962 123.596 122.820 -0.311 0.000 2.388 133 A HA 0.580 4.900 4.320 -0.000 0.000 0.257 133 A C 0.392 178.061 177.584 0.141 0.000 1.095 133 A CA 0.094 52.083 52.037 -0.080 0.000 0.791 133 A CB 0.396 19.311 19.000 -0.142 0.000 1.029 133 A HN 0.794 nan 8.150 nan 0.000 0.489 134 G N 0.097 109.018 108.800 0.202 0.000 2.547 134 G HA2 0.410 4.370 3.960 -0.000 0.000 0.291 134 G HA3 0.410 4.370 3.960 -0.000 0.000 0.291 134 G C 0.204 175.269 174.900 0.274 0.000 1.211 134 G CA 0.261 45.513 45.100 0.253 0.000 0.950 134 G HN 0.780 nan 8.290 nan 0.000 0.504 135 D N -1.787 118.755 120.400 0.236 0.000 2.336 135 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 135 D C 0.827 177.263 176.300 0.227 0.000 1.061 135 D CA 0.007 54.157 54.000 0.250 0.000 0.875 135 D CB 0.223 41.079 40.800 0.094 0.000 0.904 135 D HN 0.194 nan 8.370 nan 0.000 0.525 136 S N -0.414 115.428 115.700 0.237 0.000 2.454 136 S HA 0.356 4.826 4.470 -0.000 0.000 0.306 136 S C 0.075 174.800 174.600 0.209 0.000 1.100 136 S CA -0.777 57.536 58.200 0.190 0.000 1.087 136 S CB 1.044 64.331 63.200 0.145 0.000 1.019 136 S HN -0.098 nan 8.310 nan 0.000 0.480 137 N N 2.010 120.823 118.700 0.188 0.000 2.268 137 N HA 0.129 4.869 4.740 -0.000 0.000 0.204 137 N C 1.164 176.724 175.510 0.083 0.000 1.124 137 N CA 0.697 53.837 53.050 0.150 0.000 0.838 137 N CB 0.603 39.192 38.487 0.170 0.000 0.994 137 N HN 0.809 nan 8.380 nan 0.000 0.489 138 T N -5.972 108.622 114.554 0.067 0.000 2.989 138 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 138 T C 0.781 175.490 174.700 0.015 0.000 0.981 138 T CA -0.027 62.094 62.100 0.035 0.000 0.980 138 T CB 0.440 69.324 68.868 0.026 0.000 1.133 138 T HN -0.055 nan 8.240 nan 0.000 0.489 139 T N 2.188 116.755 114.554 0.022 0.000 2.916 139 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 139 T C -0.829 173.889 174.700 0.031 0.000 1.055 139 T CA -0.158 61.933 62.100 -0.015 0.000 1.009 139 T CB 1.907 70.714 68.868 -0.102 0.000 1.118 139 T HN 0.560 nan 8.240 nan 0.000 0.497 140 T N 0.699 115.265 114.554 0.019 0.000 2.926 140 T HA 0.547 4.897 4.350 -0.000 0.000 0.289 140 T C 0.749 175.496 174.700 0.079 0.000 1.054 140 T CA -0.859 61.272 62.100 0.051 0.000 1.015 140 T CB 0.920 69.802 68.868 0.025 0.000 1.167 140 T HN 0.849 nan 8.240 nan 0.000 0.526 141 M N 0.413 120.067 119.600 0.089 0.000 2.436 141 M HA -0.217 4.263 4.480 -0.000 0.000 0.197 141 M C 0.457 176.847 176.300 0.150 0.000 0.442 141 M CA 0.880 56.239 55.300 0.100 0.000 0.473 141 M CB -1.746 30.894 32.600 0.067 0.000 1.685 141 M HN 0.872 nan 8.290 nan 0.000 0.835 142 H N -0.909 118.173 119.070 0.020 0.000 2.486 142 H HA 0.210 4.766 4.556 -0.000 0.000 0.284 142 H C -0.239 175.073 175.328 -0.027 0.000 1.103 142 H CA -0.041 56.010 56.048 0.004 0.000 1.089 142 H CB 0.540 30.307 29.762 0.009 0.000 1.603 142 H HN 0.230 nan 8.280 nan 0.000 0.557 143 T N 1.512 116.002 114.554 -0.106 0.000 2.814 143 T HA 0.021 4.371 4.350 -0.000 0.000 0.297 143 T C 0.509 175.056 174.700 -0.256 0.000 0.956 143 T CA -0.243 61.691 62.100 -0.278 0.000 1.123 143 T CB 1.000 69.552 68.868 -0.526 0.000 0.902 143 T HN 0.418 nan 8.240 nan 0.000 0.528 144 S N 3.505 119.052 115.700 -0.254 0.000 2.568 144 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 144 S C 1.119 175.683 174.600 -0.061 0.000 1.338 144 S CA -0.640 57.480 58.200 -0.133 0.000 1.045 144 S CB 0.140 63.273 63.200 -0.110 0.000 0.873 144 S HN 0.700 nan 8.310 nan 0.000 0.516 145 Y N 2.734 122.987 120.300 -0.079 0.000 2.193 145 Y HA -0.249 4.301 4.550 -0.000 0.000 0.285 145 Y C 2.310 178.198 175.900 -0.020 0.000 1.166 145 Y CA 2.407 60.490 58.100 -0.027 0.000 1.181 145 Y CB -0.500 37.965 38.460 0.008 0.000 0.976 145 Y HN 0.763 nan 8.280 nan 0.000 0.520 146 Q N 0.304 120.181 119.800 0.128 0.000 2.050 146 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 146 Q C 1.970 177.936 176.000 -0.057 0.000 0.980 146 Q CA 1.915 57.748 55.803 0.050 0.000 0.840 146 Q CB -0.463 28.308 28.738 0.055 0.000 0.898 146 Q HN 0.448 nan 8.270 nan 0.000 0.424 147 N N -0.117 118.521 118.700 -0.104 0.000 2.244 147 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 147 N C 1.373 176.772 175.510 -0.185 0.000 1.016 147 N CA 1.217 54.178 53.050 -0.149 0.000 0.866 147 N CB -0.245 38.114 38.487 -0.214 0.000 0.980 147 N HN 0.293 nan 8.380 nan 0.000 0.430 148 A N 0.373 123.026 122.820 -0.279 0.000 2.066 148 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 148 A C 0.654 178.292 177.584 0.089 0.000 1.157 148 A CA 0.724 52.654 52.037 -0.178 0.000 0.670 148 A CB 0.001 18.885 19.000 -0.193 0.000 0.804 148 A HN 0.156 nan 8.150 nan 0.000 0.453 149 N N 0.189 118.843 118.700 -0.076 0.000 2.851 149 N HA 0.232 4.972 4.740 -0.000 0.000 0.248 149 N C -2.559 172.939 175.510 -0.019 0.000 1.221 149 N CA -1.053 51.957 53.050 -0.067 0.000 0.847 149 N CB 1.250 39.547 38.487 -0.317 0.000 1.150 149 N HN 0.145 nan 8.380 nan 0.000 0.507 150 P HA 0.058 nan 4.420 nan 0.000 0.245 150 P C 1.052 178.342 177.300 -0.018 0.000 1.212 150 P CA 0.520 63.581 63.100 -0.064 0.000 0.774 150 P CB 0.375 31.939 31.700 -0.225 0.000 0.999 151 G N 1.663 110.487 108.800 0.041 0.000 2.578 151 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.275 151 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.275 151 G C 1.030 176.009 174.900 0.132 0.000 1.271 151 G CA 0.486 45.639 45.100 0.089 0.000 0.941 151 G HN 0.343 nan 8.290 nan 0.000 0.564 152 E N 0.287 120.569 120.200 0.136 0.000 2.147 152 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 152 E C 2.294 179.062 176.600 0.280 0.000 1.005 152 E CA 2.019 58.526 56.400 0.179 0.000 0.810 152 E CB -0.243 29.520 29.700 0.104 0.000 0.736 152 E HN 0.597 nan 8.360 nan 0.000 0.460 153 K N 0.462 120.943 120.400 0.134 0.000 2.152 153 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 153 K C 1.002 177.533 176.600 -0.115 0.000 1.048 153 K CA 1.068 57.387 56.287 0.053 0.000 0.933 153 K CB -0.487 32.001 32.500 -0.020 0.000 0.721 153 K HN 0.328 nan 8.250 nan 0.000 0.447 154 G N -0.695 107.927 108.800 -0.297 0.000 2.692 154 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 154 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 154 G C 0.020 174.254 174.900 -1.109 0.000 1.340 154 G CA -0.375 44.116 45.100 -1.016 0.000 0.896 154 G HN 0.680 nan 8.290 nan 0.000 0.570 155 G N -2.071 105.651 108.800 -1.796 0.000 2.798 155 G HA2 1.042 5.002 3.960 -0.000 0.000 0.286 155 G HA3 1.042 5.002 3.960 -0.000 0.000 0.286 155 G C -0.264 173.863 174.900 -1.288 0.000 1.389 155 G CA 0.928 45.026 45.100 -1.670 0.000 0.894 155 G HN 1.978 nan 8.290 nan 0.000 0.488 156 T N -2.130 112.060 114.554 -0.606 0.000 2.916 156 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 156 T C -0.815 173.835 174.700 -0.083 0.000 1.055 156 T CA -0.673 61.243 62.100 -0.308 0.000 1.009 156 T CB 1.700 70.422 68.868 -0.245 0.000 1.118 156 T HN 0.208 nan 8.240 nan 0.000 0.497 157 F N 0.734 120.682 119.950 -0.003 0.000 2.370 157 F HA 0.619 5.146 4.527 -0.000 0.000 0.324 157 F C 1.295 177.080 175.800 -0.025 0.000 1.116 157 F CA -0.346 57.668 58.000 0.024 0.000 1.123 157 F CB 1.709 40.695 39.000 -0.023 0.000 1.238 157 F HN 0.732 nan 8.300 nan 0.000 0.536 158 T N -0.245 114.439 114.554 0.218 0.000 2.887 158 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 158 T C 0.831 175.622 174.700 0.151 0.000 1.021 158 T CA -0.318 61.863 62.100 0.136 0.000 1.000 158 T CB 1.418 70.353 68.868 0.111 0.000 1.034 158 T HN 0.714 nan 8.240 nan 0.000 0.467 159 G N 1.773 110.648 108.800 0.125 0.000 2.920 159 G HA2 0.253 4.213 3.960 -0.000 0.000 0.208 159 G HA3 0.253 4.213 3.960 -0.000 0.000 0.208 159 G C 0.266 175.280 174.900 0.191 0.000 1.159 159 G CA 0.147 45.341 45.100 0.158 0.000 0.784 159 G HN 0.708 nan 8.290 nan 0.000 0.535 160 T N 0.170 114.821 114.554 0.162 0.000 2.991 160 T HA 0.311 4.661 4.350 -0.000 0.000 0.303 160 T C -1.570 173.239 174.700 0.182 0.000 1.015 160 T CA -0.623 61.577 62.100 0.165 0.000 1.007 160 T CB 1.790 70.717 68.868 0.098 0.000 1.034 160 T HN 0.047 nan 8.240 nan 0.000 0.446 161 F N 3.873 123.861 119.950 0.063 0.000 2.471 161 F HA 0.476 5.003 4.527 -0.000 0.000 0.365 161 F C 0.563 176.384 175.800 0.037 0.000 1.095 161 F CA -0.201 57.822 58.000 0.038 0.000 1.174 161 F CB 0.549 39.565 39.000 0.026 0.000 1.105 161 F HN 0.421 nan 8.300 nan 0.000 0.535 162 T N 8.513 122.712 114.554 -0.592 0.000 2.977 162 T HA 0.444 4.794 4.350 -0.000 0.000 0.346 162 T C -2.737 171.545 174.700 -0.697 0.000 1.140 162 T CA -1.994 59.782 62.100 -0.539 0.000 1.040 162 T CB 0.159 68.899 68.868 -0.213 0.000 1.046 162 T HN 0.386 nan 8.240 nan 0.000 0.494 163 P HA 0.198 nan 4.420 nan 0.000 0.267 163 P C -0.386 176.783 177.300 -0.219 0.000 1.205 163 P CA -0.244 62.536 63.100 -0.533 0.000 0.765 163 P CB 0.394 31.933 31.700 -0.269 0.000 0.828 164 D N 2.344 122.673 120.400 -0.117 0.000 2.356 164 D HA -0.034 4.606 4.640 -0.000 0.000 0.272 164 D C 0.560 176.845 176.300 -0.025 0.000 1.337 164 D CA 0.376 54.345 54.000 -0.053 0.000 0.970 164 D CB -0.594 40.197 40.800 -0.015 0.000 1.092 164 D HN 0.187 nan 8.370 nan 0.000 0.516 165 N N 2.686 121.367 118.700 -0.033 0.000 2.467 165 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 165 N C 0.205 175.713 175.510 -0.004 0.000 1.106 165 N CA -0.109 52.933 53.050 -0.014 0.000 0.892 165 N CB 0.002 38.477 38.487 -0.019 0.000 0.969 165 N HN 0.286 nan 8.380 nan 0.000 0.454 166 N N 2.023 120.720 118.700 -0.004 0.000 2.670 166 N HA -0.035 4.705 4.740 -0.000 0.000 0.296 166 N C 0.474 175.991 175.510 0.012 0.000 1.216 166 N CA 0.317 53.369 53.050 0.002 0.000 1.123 166 N CB 0.125 38.611 38.487 -0.001 0.000 1.459 166 N HN 0.313 nan 8.380 nan 0.000 0.509 167 Q N 0.064 119.872 119.800 0.014 0.000 2.364 167 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 167 Q C 1.037 177.050 176.000 0.021 0.000 0.977 167 Q CA 1.101 56.916 55.803 0.020 0.000 0.885 167 Q CB 0.183 28.930 28.738 0.015 0.000 0.941 167 Q HN 0.487 nan 8.270 nan 0.000 0.464 168 T N -0.815 113.748 114.554 0.015 0.000 3.009 168 T HA 0.035 4.385 4.350 -0.000 0.000 0.258 168 T C 0.520 175.230 174.700 0.018 0.000 1.063 168 T CA 0.381 62.490 62.100 0.015 0.000 1.139 168 T CB 0.275 69.148 68.868 0.009 0.000 0.890 168 T HN -0.048 nan 8.240 nan 0.000 0.471 169 S N 2.827 118.536 115.700 0.015 0.000 2.216 169 S HA 0.388 4.858 4.470 -0.000 0.000 0.156 169 S C -2.862 171.745 174.600 0.012 0.000 1.665 169 S CA -0.926 57.282 58.200 0.012 0.000 1.262 169 S CB 1.453 64.656 63.200 0.004 0.000 1.207 169 S HN 0.264 nan 8.310 nan 0.000 0.427 170 P HA 0.184 nan 4.420 nan 0.000 0.267 170 P C 0.737 178.031 177.300 -0.009 0.000 1.205 170 P CA -0.109 63.006 63.100 0.025 0.000 0.765 170 P CB 0.689 32.435 31.700 0.077 0.000 0.828 171 A N 4.483 127.293 122.820 -0.016 0.000 2.024 171 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 171 A C 1.096 178.637 177.584 -0.071 0.000 1.164 171 A CA 0.818 52.834 52.037 -0.036 0.000 0.643 171 A CB -0.975 18.008 19.000 -0.028 0.000 0.806 171 A HN 0.623 nan 8.150 nan 0.000 0.451 172 R N -1.242 119.204 120.500 -0.090 0.000 3.405 172 R HA -0.214 4.126 4.340 -0.000 0.000 0.258 172 R C -0.162 176.023 176.300 -0.192 0.000 1.030 172 R CA 1.198 57.190 56.100 -0.179 0.000 0.691 172 R CB -1.674 28.455 30.300 -0.285 0.000 1.093 172 R HN 0.912 nan 8.270 nan 0.000 0.448 173 R N -1.383 119.036 120.500 -0.134 0.000 2.912 173 R HA 0.547 4.887 4.340 -0.000 0.000 0.262 173 R C -0.488 175.761 176.300 -0.084 0.000 1.057 173 R CA -1.057 54.937 56.100 -0.177 0.000 0.981 173 R CB 0.573 30.819 30.300 -0.090 0.000 1.201 173 R HN -0.166 nan 8.270 nan 0.000 0.484 174 F N -0.190 119.770 119.950 0.017 0.000 2.496 174 F HA 0.258 4.785 4.527 -0.000 0.000 0.344 174 F C 0.649 176.466 175.800 0.029 0.000 1.155 174 F CA -1.078 56.915 58.000 -0.012 0.000 1.302 174 F CB 0.900 39.843 39.000 -0.095 0.000 1.159 174 F HN 0.475 nan 8.300 nan 0.000 0.595 175 C N 4.833 124.298 119.300 0.275 0.000 3.445 175 C HA 0.450 4.910 4.460 -0.000 0.000 0.213 175 C C -2.630 172.457 174.990 0.162 0.000 1.319 175 C CA -1.877 57.280 59.018 0.233 0.000 1.402 175 C CB -0.998 26.951 27.740 0.348 0.000 1.819 175 C HN 0.445 nan 8.230 nan 0.000 0.491 176 P HA 0.175 nan 4.420 nan 0.000 0.277 176 P C -0.214 177.157 177.300 0.118 0.000 1.354 176 P CA 0.199 63.251 63.100 -0.080 0.000 0.891 176 P CB 0.548 31.972 31.700 -0.459 0.000 1.058 177 V N 4.372 124.329 119.914 0.072 0.000 2.470 177 V HA -0.031 4.089 4.120 -0.000 0.000 0.276 177 V C 1.582 177.687 176.094 0.019 0.000 1.040 177 V CA 0.124 62.456 62.300 0.053 0.000 1.008 177 V CB 0.341 32.111 31.823 -0.088 0.000 0.990 177 V HN 0.559 nan 8.190 nan 0.000 0.477 178 D N 5.298 125.760 120.400 0.103 0.000 2.126 178 D HA -0.336 4.304 4.640 -0.000 0.000 0.190 178 D C 1.627 177.843 176.300 -0.141 0.000 1.001 178 D CA 2.444 56.396 54.000 -0.081 0.000 0.841 178 D CB -0.671 40.103 40.800 -0.044 0.000 0.949 178 D HN 0.762 nan 8.370 nan 0.000 0.446 179 Y N -0.190 120.065 120.300 -0.074 0.000 2.574 179 Y HA 0.238 4.788 4.550 -0.000 0.000 0.294 179 Y C 1.591 177.445 175.900 -0.076 0.000 1.142 179 Y CA 0.179 58.233 58.100 -0.076 0.000 1.314 179 Y CB -0.589 37.849 38.460 -0.036 0.000 0.991 179 Y HN 0.015 nan 8.280 nan 0.000 0.555 180 L N 1.064 121.952 121.223 -0.558 0.000 2.872 180 L HA 0.208 4.548 4.340 -0.000 0.000 0.245 180 L C 0.585 177.312 176.870 -0.238 0.000 1.211 180 L CA -0.468 54.126 54.840 -0.410 0.000 1.013 180 L CB 0.106 41.846 42.059 -0.532 0.000 1.326 180 L HN 0.255 nan 8.230 nan 0.000 0.525 181 L N 1.942 123.036 121.223 -0.215 0.000 3.858 181 L HA -0.291 4.049 4.340 -0.000 0.000 0.425 181 L C 1.215 178.096 176.870 0.019 0.000 1.177 181 L CA 1.028 55.773 54.840 -0.160 0.000 0.943 181 L CB -1.469 40.482 42.059 -0.180 0.000 1.861 181 L HN 0.609 nan 8.230 nan 0.000 0.985 182 G N -0.178 108.646 108.800 0.039 0.000 2.200 182 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.267 182 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.267 182 G C 0.579 175.355 174.900 -0.207 0.000 0.993 182 G CA 1.041 46.100 45.100 -0.068 0.000 0.701 182 G HN 1.318 nan 8.290 nan 0.000 0.524 183 N N -1.873 116.718 118.700 -0.182 0.000 2.116 183 N HA 0.423 5.163 4.740 -0.000 0.000 0.230 183 N C 1.307 176.725 175.510 -0.153 0.000 1.326 183 N CA 0.792 53.733 53.050 -0.182 0.000 0.867 183 N CB 0.033 38.420 38.487 -0.167 0.000 1.174 183 N HN 1.450 nan 8.380 nan 0.000 0.506 184 G N -0.196 108.501 108.800 -0.171 0.000 2.157 184 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 184 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 184 G C -0.013 174.817 174.900 -0.116 0.000 0.982 184 G CA 0.411 45.419 45.100 -0.153 0.000 0.650 184 G HN 0.915 nan 8.290 nan 0.000 0.527 185 T N -1.214 113.274 114.554 -0.109 0.000 2.912 185 T HA 0.748 5.098 4.350 -0.000 0.000 0.288 185 T C 0.211 174.859 174.700 -0.087 0.000 1.030 185 T CA -0.969 61.084 62.100 -0.078 0.000 1.020 185 T CB 2.255 71.093 68.868 -0.050 0.000 1.056 185 T HN 0.505 nan 8.240 nan 0.000 0.480 186 L N 3.178 124.368 121.223 -0.054 0.000 2.367 186 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 186 L C 1.790 178.625 176.870 -0.059 0.000 1.129 186 L CA -0.700 54.122 54.840 -0.031 0.000 0.839 186 L CB 0.832 42.902 42.059 0.019 0.000 1.133 186 L HN 0.727 nan 8.230 nan 0.000 0.453 187 L N 3.685 124.862 121.223 -0.077 0.000 2.089 187 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 187 L C 2.206 179.024 176.870 -0.088 0.000 1.079 187 L CA 2.244 56.989 54.840 -0.158 0.000 0.758 187 L CB -0.393 41.581 42.059 -0.142 0.000 0.891 187 L HN 0.844 nan 8.230 nan 0.000 0.433 188 G N -0.874 107.958 108.800 0.053 0.000 2.499 188 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 188 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 188 G C 1.247 176.282 174.900 0.225 0.000 1.109 188 G CA 0.983 46.195 45.100 0.186 0.000 0.749 188 G HN 0.510 nan 8.290 nan 0.000 0.568 189 N N 0.621 119.360 118.700 0.065 0.000 2.353 189 N HA 0.121 4.861 4.740 -0.000 0.000 0.185 189 N C 2.153 177.619 175.510 -0.074 0.000 1.098 189 N CA 0.634 53.701 53.050 0.029 0.000 0.872 189 N CB 0.057 38.521 38.487 -0.038 0.000 0.970 189 N HN 0.287 nan 8.380 nan 0.000 0.467 190 A N 0.247 122.932 122.820 -0.226 0.000 2.186 190 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 190 A C 1.419 178.837 177.584 -0.278 0.000 1.159 190 A CA 0.650 52.436 52.037 -0.417 0.000 0.680 190 A CB -0.893 17.462 19.000 -1.076 0.000 0.787 190 A HN 0.164 nan 8.150 nan 0.000 0.467 191 F N -0.128 119.802 119.950 -0.034 0.000 2.494 191 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 191 F C 2.232 178.090 175.800 0.096 0.000 1.106 191 F CA 1.236 59.210 58.000 -0.042 0.000 1.452 191 F CB -0.429 38.484 39.000 -0.145 0.000 1.085 191 F HN 0.198 nan 8.300 nan 0.000 0.569 192 V N -3.240 116.713 119.914 0.066 0.000 3.141 192 V HA -0.100 4.020 4.120 -0.000 0.000 0.265 192 V C 0.751 176.841 176.094 -0.007 0.000 1.126 192 V CA 0.488 62.780 62.300 -0.014 0.000 1.141 192 V CB -1.300 30.406 31.823 -0.196 0.000 0.743 192 V HN -0.061 nan 8.190 nan 0.000 0.492 193 F N 1.755 121.852 119.950 0.245 0.000 2.389 193 F HA 0.584 5.111 4.527 -0.000 0.000 0.337 193 F C -1.956 174.022 175.800 0.297 0.000 1.112 193 F CA -3.320 54.835 58.000 0.258 0.000 1.192 193 F CB -0.204 38.939 39.000 0.237 0.000 1.185 193 F HN -0.046 nan 8.300 nan 0.000 0.552 194 P HA -0.002 nan 4.420 nan 0.000 0.258 194 P C -0.758 176.618 177.300 0.126 0.000 1.172 194 P CA 0.865 63.995 63.100 0.050 0.000 0.762 194 P CB -0.055 31.541 31.700 -0.174 0.000 0.764 195 H N 1.073 120.136 119.070 -0.012 0.000 2.981 195 H HA 0.550 5.106 4.556 -0.000 0.000 0.327 195 H C -1.377 173.866 175.328 -0.142 0.000 1.342 195 H CA -0.909 55.055 56.048 -0.141 0.000 1.123 195 H CB 1.361 30.965 29.762 -0.263 0.000 1.851 195 H HN 0.366 nan 8.280 nan 0.000 0.531 196 Q N 0.548 120.269 119.800 -0.131 0.000 2.501 196 Q HA 0.553 4.893 4.340 -0.000 0.000 0.288 196 Q C -0.918 175.053 176.000 -0.048 0.000 1.051 196 Q CA -1.030 54.731 55.803 -0.071 0.000 0.788 196 Q CB 3.548 32.223 28.738 -0.106 0.000 1.469 196 Q HN 0.532 nan 8.270 nan 0.000 0.416 197 I N 1.914 122.494 120.570 0.016 0.000 2.406 197 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 197 I C -0.439 175.676 176.117 -0.004 0.000 0.999 197 I CA -0.617 60.690 61.300 0.012 0.000 1.124 197 I CB 1.495 39.556 38.000 0.102 0.000 1.289 197 I HN 0.423 nan 8.210 nan 0.000 0.441 198 I N 5.753 126.307 120.570 -0.026 0.000 2.269 198 I HA 0.118 4.288 4.170 -0.000 0.000 0.293 198 I C 0.035 176.191 176.117 0.065 0.000 1.106 198 I CA -0.116 61.182 61.300 -0.003 0.000 1.248 198 I CB 0.054 38.032 38.000 -0.037 0.000 1.444 198 I HN 0.509 nan 8.210 nan 0.000 0.497 199 N N 6.620 125.362 118.700 0.070 0.000 2.439 199 N HA 0.241 4.981 4.740 -0.000 0.000 0.249 199 N C 0.831 176.399 175.510 0.096 0.000 1.003 199 N CA -0.271 52.841 53.050 0.102 0.000 0.942 199 N CB 1.164 39.698 38.487 0.078 0.000 1.115 199 N HN 0.507 nan 8.380 nan 0.000 0.505 200 L N 3.069 124.372 121.223 0.134 0.000 2.189 200 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 200 L C 2.082 178.986 176.870 0.057 0.000 1.097 200 L CA 1.241 56.140 54.840 0.098 0.000 0.764 200 L CB -0.277 41.851 42.059 0.116 0.000 0.900 200 L HN 0.618 nan 8.230 nan 0.000 0.436 201 R N -1.389 119.143 120.500 0.054 0.000 2.235 201 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 201 R C 1.550 177.859 176.300 0.014 0.000 1.059 201 R CA 1.301 57.416 56.100 0.025 0.000 0.997 201 R CB -0.567 29.744 30.300 0.018 0.000 0.884 201 R HN 0.126 nan 8.270 nan 0.000 0.462 202 T N 0.181 114.749 114.554 0.023 0.000 3.071 202 T HA 0.094 4.444 4.350 -0.000 0.000 0.239 202 T C 0.005 174.711 174.700 0.011 0.000 0.997 202 T CA 0.367 62.477 62.100 0.016 0.000 1.134 202 T CB 0.114 68.995 68.868 0.021 0.000 0.928 202 T HN 0.412 nan 8.240 nan 0.000 0.453 203 N N 1.227 119.934 118.700 0.013 0.000 2.277 203 N HA 0.256 4.996 4.740 -0.000 0.000 0.286 203 N C -0.939 174.567 175.510 -0.007 0.000 1.140 203 N CA -0.631 52.420 53.050 0.001 0.000 0.799 203 N CB 0.939 39.424 38.487 -0.004 0.000 1.596 203 N HN -0.010 nan 8.380 nan 0.000 0.473 204 N N -0.779 117.908 118.700 -0.021 0.000 2.463 204 N HA 0.125 4.865 4.740 -0.000 0.000 0.181 204 N C 0.026 175.488 175.510 -0.080 0.000 1.078 204 N CA 0.232 53.259 53.050 -0.038 0.000 0.902 204 N CB -0.031 38.431 38.487 -0.041 0.000 0.970 204 N HN 0.799 nan 8.380 nan 0.000 0.451 205 C N -2.442 116.802 119.300 -0.093 0.000 3.318 205 C HA 0.904 5.364 4.460 -0.000 0.000 0.322 205 C C -1.337 173.551 174.990 -0.170 0.000 1.398 205 C CA -1.581 57.321 59.018 -0.194 0.000 1.339 205 C CB 0.961 28.532 27.740 -0.281 0.000 1.668 205 C HN 0.134 nan 8.230 nan 0.000 0.462 206 A N 0.738 123.404 122.820 -0.257 0.000 2.371 206 A HA 0.908 5.228 4.320 -0.000 0.000 0.311 206 A C -0.465 177.021 177.584 -0.165 0.000 1.068 206 A CA -0.211 51.719 52.037 -0.178 0.000 0.744 206 A CB 1.268 20.162 19.000 -0.177 0.000 1.239 206 A HN 1.108 nan 8.150 nan 0.000 0.435 207 T N 2.831 117.350 114.554 -0.059 0.000 2.890 207 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 207 T C -0.808 173.855 174.700 -0.061 0.000 0.993 207 T CA -0.099 62.008 62.100 0.013 0.000 0.979 207 T CB 0.474 69.417 68.868 0.126 0.000 0.967 207 T HN 0.459 nan 8.240 nan 0.000 0.441 208 L N 3.182 124.341 121.223 -0.107 0.000 2.325 208 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 208 L C -0.415 176.314 176.870 -0.235 0.000 1.004 208 L CA -1.112 53.618 54.840 -0.184 0.000 0.823 208 L CB 1.807 43.729 42.059 -0.228 0.000 1.236 208 L HN 0.362 nan 8.230 nan 0.000 0.415 209 V N 5.267 125.005 119.914 -0.294 0.000 2.364 209 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 209 V C 0.122 175.945 176.094 -0.451 0.000 1.036 209 V CA -0.328 61.711 62.300 -0.435 0.000 0.880 209 V CB 1.282 32.686 31.823 -0.699 0.000 0.991 209 V HN 0.497 nan 8.190 nan 0.000 0.460 210 L N 8.248 129.200 121.223 -0.450 0.000 2.287 210 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 210 L C -2.287 174.463 176.870 -0.199 0.000 1.022 210 L CA -1.853 52.701 54.840 -0.476 0.000 0.814 210 L CB 1.837 43.356 42.059 -0.901 0.000 1.217 210 L HN 0.392 nan 8.230 nan 0.000 0.420 211 P HA -0.037 nan 4.420 nan 0.000 0.272 211 P C -0.953 176.581 177.300 0.389 0.000 1.240 211 P CA -0.289 62.906 63.100 0.157 0.000 0.791 211 P CB 0.414 32.248 31.700 0.222 0.000 0.978 212 Y N 1.686 122.068 120.300 0.136 0.000 2.569 212 Y HA 0.239 4.789 4.550 -0.000 0.000 0.332 212 Y C -0.571 175.419 175.900 0.150 0.000 1.120 212 Y CA 0.313 58.508 58.100 0.158 0.000 1.416 212 Y CB 0.031 38.494 38.460 0.005 0.000 1.210 212 Y HN 0.009 nan 8.280 nan 0.000 0.528 213 V N 7.510 127.196 119.914 -0.380 0.000 2.540 213 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 213 V C -0.535 175.126 176.094 -0.723 0.000 1.035 213 V CA -0.736 61.287 62.300 -0.461 0.000 0.873 213 V CB 1.573 33.131 31.823 -0.442 0.000 0.992 213 V HN 0.896 nan 8.190 nan 0.000 0.428 214 N N 1.489 119.898 118.700 -0.486 0.000 3.348 214 N HA 0.178 4.918 4.740 -0.000 0.000 0.233 214 N C 0.379 175.808 175.510 -0.136 0.000 1.440 214 N CA 0.169 53.030 53.050 -0.315 0.000 0.887 214 N CB 1.872 40.140 38.487 -0.365 0.000 1.410 214 N HN 0.474 nan 8.380 nan 0.000 0.502 215 S N -0.429 115.232 115.700 -0.066 0.000 2.575 215 S HA 0.396 4.866 4.470 -0.000 0.000 0.215 215 S C 0.388 174.990 174.600 0.003 0.000 0.966 215 S CA -0.124 58.054 58.200 -0.037 0.000 0.911 215 S CB -0.287 62.889 63.200 -0.040 0.000 0.780 215 S HN 0.359 nan 8.310 nan 0.000 0.514 216 L N 0.385 121.630 121.223 0.038 0.000 2.371 216 L HA 0.454 4.794 4.340 -0.000 0.000 0.262 216 L C 0.794 177.755 176.870 0.152 0.000 1.006 216 L CA -0.662 54.225 54.840 0.078 0.000 0.818 216 L CB 2.088 44.199 42.059 0.087 0.000 1.354 216 L HN -0.023 nan 8.230 nan 0.000 0.415 217 S N 1.394 117.166 115.700 0.121 0.000 2.423 217 S HA 0.127 4.597 4.470 -0.000 0.000 0.231 217 S C 0.329 174.992 174.600 0.106 0.000 1.014 217 S CA 0.939 59.219 58.200 0.133 0.000 0.965 217 S CB 0.079 63.312 63.200 0.054 0.000 0.785 217 S HN 0.462 nan 8.310 nan 0.000 0.495 218 I N -0.202 120.410 120.570 0.069 0.000 2.918 218 I HA 0.398 4.568 4.170 -0.000 0.000 0.301 218 I C -2.107 174.026 176.117 0.027 0.000 1.312 218 I CA -0.569 60.704 61.300 -0.044 0.000 1.007 218 I CB 2.373 40.286 38.000 -0.144 0.000 1.281 218 I HN -0.092 nan 8.210 nan 0.000 0.440 219 D N 1.920 122.335 120.400 0.025 0.000 2.759 219 D HA 0.271 4.911 4.640 -0.000 0.000 0.321 219 D C -1.386 174.909 176.300 -0.008 0.000 1.267 219 D CA -0.166 53.864 54.000 0.050 0.000 0.933 219 D CB 2.421 43.360 40.800 0.232 0.000 1.431 219 D HN 0.295 nan 8.370 nan 0.000 0.504 220 S N 0.836 116.558 115.700 0.036 0.000 2.414 220 S HA 0.142 4.612 4.470 -0.000 0.000 0.290 220 S C 1.613 176.303 174.600 0.150 0.000 1.160 220 S CA -0.173 58.072 58.200 0.076 0.000 1.069 220 S CB -0.227 63.066 63.200 0.156 0.000 1.012 220 S HN 0.378 nan 8.310 nan 0.000 0.510 221 M N 4.241 123.912 119.600 0.118 0.000 2.279 221 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 221 M C 1.723 178.099 176.300 0.127 0.000 1.062 221 M CA 1.085 56.461 55.300 0.126 0.000 1.099 221 M CB -0.180 32.485 32.600 0.108 0.000 1.394 221 M HN 0.577 nan 8.290 nan 0.000 0.426 222 V N 0.247 120.241 119.914 0.135 0.000 2.488 222 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 222 V C 2.023 178.317 176.094 0.333 0.000 1.046 222 V CA 1.575 64.001 62.300 0.210 0.000 1.053 222 V CB -0.476 31.473 31.823 0.210 0.000 0.679 222 V HN 0.440 nan 8.190 nan 0.000 0.458 223 K N -1.218 119.355 120.400 0.289 0.000 2.314 223 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 223 K C 0.789 177.594 176.600 0.342 0.000 1.045 223 K CA 0.392 56.873 56.287 0.323 0.000 0.988 223 K CB 0.153 32.794 32.500 0.234 0.000 0.783 223 K HN 0.536 nan 8.250 nan 0.000 0.484 224 H N 0.743 119.914 119.070 0.167 0.000 2.840 224 H HA 0.224 4.780 4.556 -0.000 0.000 0.340 224 H C -1.206 174.195 175.328 0.122 0.000 1.004 224 H CA -0.747 55.376 56.048 0.125 0.000 1.288 224 H CB 1.103 30.924 29.762 0.098 0.000 1.607 224 H HN -0.075 nan 8.280 nan 0.000 0.522 225 N N 3.492 122.163 118.700 -0.049 0.000 2.455 225 N HA 0.040 4.780 4.740 -0.000 0.000 0.280 225 N C 0.412 175.704 175.510 -0.363 0.000 1.055 225 N CA -0.314 52.663 53.050 -0.122 0.000 0.961 225 N CB 1.303 39.807 38.487 0.028 0.000 1.121 225 N HN 0.702 nan 8.380 nan 0.000 0.476 226 N N 0.751 119.300 118.700 -0.252 0.000 2.387 226 N HA 0.015 4.755 4.740 -0.000 0.000 0.176 226 N C -0.236 175.077 175.510 -0.329 0.000 1.022 226 N CA 0.764 53.605 53.050 -0.349 0.000 0.883 226 N CB 0.412 38.751 38.487 -0.247 0.000 1.019 226 N HN 0.509 nan 8.380 nan 0.000 0.435 227 W N 0.280 121.533 121.300 -0.079 0.000 2.844 227 W HA 0.616 5.276 4.660 -0.000 0.000 0.340 227 W C 0.020 176.496 176.519 -0.071 0.000 1.093 227 W CA -0.838 56.463 57.345 -0.074 0.000 1.212 227 W CB 1.802 31.224 29.460 -0.063 0.000 1.422 227 W HN -0.172 nan 8.180 nan 0.000 0.515 228 G N 3.059 111.997 108.800 0.231 0.000 2.461 228 G HA2 0.659 4.619 3.960 -0.000 0.000 0.323 228 G HA3 0.659 4.619 3.960 -0.000 0.000 0.323 228 G C -1.446 173.575 174.900 0.202 0.000 1.229 228 G CA -0.684 44.514 45.100 0.164 0.000 0.941 228 G HN 0.289 nan 8.290 nan 0.000 0.477 229 I N 1.896 122.623 120.570 0.262 0.000 2.312 229 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 229 I C 0.405 176.781 176.117 0.432 0.000 1.008 229 I CA -1.093 60.370 61.300 0.272 0.000 1.226 229 I CB 0.965 39.093 38.000 0.213 0.000 1.371 229 I HN 0.504 nan 8.210 nan 0.000 0.468 230 A N 8.241 131.298 122.820 0.394 0.000 2.304 230 A HA 0.807 5.127 4.320 -0.000 0.000 0.314 230 A C -0.455 177.405 177.584 0.461 0.000 1.187 230 A CA -0.482 51.862 52.037 0.512 0.000 0.810 230 A CB 0.768 20.022 19.000 0.423 0.000 1.183 230 A HN 0.631 nan 8.150 nan 0.000 0.487 231 I N 3.394 124.267 120.570 0.506 0.000 2.382 231 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 231 I C -1.210 175.108 176.117 0.335 0.000 1.002 231 I CA -0.381 61.144 61.300 0.374 0.000 1.135 231 I CB 1.418 39.658 38.000 0.400 0.000 1.288 231 I HN 0.463 nan 8.210 nan 0.000 0.448 232 L N 8.401 129.715 121.223 0.150 0.000 2.381 232 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 232 L C -2.470 174.398 176.870 -0.002 0.000 0.997 232 L CA -1.615 53.226 54.840 0.001 0.000 0.818 232 L CB 1.837 43.806 42.059 -0.150 0.000 1.310 232 L HN 0.299 nan 8.230 nan 0.000 0.416 233 P HA 0.176 nan 4.420 nan 0.000 0.273 233 P C 0.605 177.975 177.300 0.117 0.000 1.319 233 P CA -0.007 63.121 63.100 0.047 0.000 0.885 233 P CB 0.378 32.185 31.700 0.180 0.000 1.015 234 L N 1.802 123.109 121.223 0.140 0.000 2.156 234 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 234 L C 1.157 178.128 176.870 0.168 0.000 1.095 234 L CA 0.994 55.934 54.840 0.167 0.000 0.770 234 L CB -0.276 41.911 42.059 0.213 0.000 0.914 234 L HN 0.289 nan 8.230 nan 0.000 0.439 235 A N -0.062 122.883 122.820 0.208 0.000 2.353 235 A HA 0.643 4.963 4.320 -0.000 0.000 0.299 235 A C -2.563 175.204 177.584 0.305 0.000 1.089 235 A CA -1.397 50.766 52.037 0.210 0.000 0.736 235 A CB 0.778 19.888 19.000 0.184 0.000 1.195 235 A HN -0.189 nan 8.150 nan 0.000 0.447 236 P HA 0.207 nan 4.420 nan 0.000 0.269 236 P C -0.079 177.341 177.300 0.200 0.000 1.209 236 P CA -0.286 62.989 63.100 0.293 0.000 0.776 236 P CB 0.473 32.281 31.700 0.179 0.000 0.876 237 L N 3.343 124.601 121.223 0.058 0.000 2.490 237 L HA 0.180 4.520 4.340 -0.000 0.000 0.274 237 L C 0.087 176.882 176.870 -0.126 0.000 1.201 237 L CA 1.055 55.684 54.840 -0.352 0.000 0.869 237 L CB -0.664 40.818 42.059 -0.963 0.000 1.123 237 L HN 0.360 nan 8.230 nan 0.000 0.484 238 N N 4.022 122.682 118.700 -0.067 0.000 2.308 238 N HA 0.446 5.186 4.740 -0.000 0.000 0.283 238 N C -2.037 173.515 175.510 0.070 0.000 1.105 238 N CA -0.374 52.680 53.050 0.008 0.000 0.840 238 N CB 2.059 40.559 38.487 0.022 0.000 1.633 238 N HN 0.451 nan 8.380 nan 0.000 0.476 239 F N 2.050 121.896 119.950 -0.172 0.000 2.588 239 F HA 0.554 5.081 4.527 -0.000 0.000 0.318 239 F C 0.750 176.437 175.800 -0.189 0.000 1.155 239 F CA 0.305 58.124 58.000 -0.302 0.000 0.967 239 F CB 0.800 39.456 39.000 -0.573 0.000 1.236 239 F HN 0.751 nan 8.300 nan 0.000 0.455 240 A N 3.587 125.897 122.820 -0.852 0.000 4.404 240 A HA -0.372 3.948 4.320 -0.000 0.000 0.367 240 A C 1.393 178.728 177.584 -0.415 0.000 1.591 240 A CA 2.604 54.191 52.037 -0.751 0.000 0.807 240 A CB -1.936 16.291 19.000 -1.287 0.000 1.524 240 A HN 1.408 nan 8.150 nan 0.000 0.540 241 S N -0.666 114.785 115.700 -0.415 0.000 2.874 241 S HA 0.222 4.692 4.470 -0.000 0.000 0.257 241 S C -0.780 173.722 174.600 -0.163 0.000 0.975 241 S CA 0.114 58.184 58.200 -0.217 0.000 1.326 241 S CB 0.150 63.251 63.200 -0.166 0.000 1.215 241 S HN 0.610 nan 8.310 nan 0.000 0.679 242 E N 2.250 122.337 120.200 -0.187 0.000 2.299 242 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 242 E C 1.170 177.755 176.600 -0.025 0.000 1.043 242 E CA 0.005 56.364 56.400 -0.068 0.000 0.895 242 E CB 0.902 30.616 29.700 0.023 0.000 1.011 242 E HN 0.408 nan 8.360 nan 0.000 0.432 243 S N 1.933 117.623 115.700 -0.016 0.000 2.400 243 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 243 S C 1.004 175.613 174.600 0.015 0.000 1.025 243 S CA 1.001 59.200 58.200 -0.002 0.000 0.993 243 S CB -0.116 63.084 63.200 -0.001 0.000 0.808 243 S HN 0.358 nan 8.310 nan 0.000 0.478 244 S N 1.757 117.473 115.700 0.027 0.000 2.060 244 S HA 0.571 5.041 4.470 -0.000 0.000 0.156 244 S C -2.817 171.815 174.600 0.053 0.000 1.690 244 S CA -1.369 56.854 58.200 0.038 0.000 1.238 244 S CB 0.506 63.729 63.200 0.037 0.000 1.150 244 S HN 0.239 nan 8.310 nan 0.000 0.437 245 P HA 0.506 nan 4.420 nan 0.000 0.276 245 P C -0.484 176.833 177.300 0.027 0.000 1.244 245 P CA -0.125 63.018 63.100 0.072 0.000 0.801 245 P CB 0.614 32.370 31.700 0.094 0.000 1.006 246 E N 1.808 122.022 120.200 0.024 0.000 2.308 246 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 246 E C -1.515 175.084 176.600 -0.003 0.000 0.890 246 E CA -0.695 55.718 56.400 0.023 0.000 0.754 246 E CB 1.663 31.396 29.700 0.055 0.000 1.207 246 E HN 0.495 nan 8.360 nan 0.000 0.426 247 I N 0.184 120.760 120.570 0.009 0.000 2.686 247 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 247 I C -2.739 173.436 176.117 0.097 0.000 1.114 247 I CA -2.727 58.575 61.300 0.004 0.000 1.038 247 I CB 2.467 40.422 38.000 -0.074 0.000 1.238 247 I HN 0.130 nan 8.210 nan 0.000 0.420 248 P HA 0.424 nan 4.420 nan 0.000 0.275 248 P C -0.849 176.448 177.300 -0.005 0.000 1.228 248 P CA -0.018 63.096 63.100 0.024 0.000 0.786 248 P CB 1.014 32.708 31.700 -0.010 0.000 0.927 249 I N 1.639 122.157 120.570 -0.087 0.000 2.410 249 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 249 I C 0.069 176.065 176.117 -0.202 0.000 1.009 249 I CA -0.257 60.931 61.300 -0.187 0.000 1.111 249 I CB 1.697 39.468 38.000 -0.382 0.000 1.262 249 I HN 0.101 nan 8.210 nan 0.000 0.443 250 T N 6.937 121.380 114.554 -0.183 0.000 2.794 250 T HA 0.479 4.829 4.350 -0.000 0.000 0.280 250 T C -0.565 173.989 174.700 -0.244 0.000 0.987 250 T CA -0.372 61.619 62.100 -0.182 0.000 0.993 250 T CB 1.543 70.337 68.868 -0.124 0.000 0.939 250 T HN 0.211 nan 8.240 nan 0.000 0.449 251 L N 3.986 125.033 121.223 -0.292 0.000 2.280 251 L HA 0.524 4.864 4.340 -0.000 0.000 0.287 251 L C -0.272 176.452 176.870 -0.243 0.000 1.023 251 L CA 0.120 54.738 54.840 -0.370 0.000 0.819 251 L CB 1.124 42.781 42.059 -0.671 0.000 1.212 251 L HN 0.596 nan 8.230 nan 0.000 0.420 252 T N 6.481 120.942 114.554 -0.156 0.000 2.786 252 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 252 T C -0.348 174.383 174.700 0.052 0.000 0.992 252 T CA -0.172 61.904 62.100 -0.040 0.000 0.954 252 T CB 0.713 69.549 68.868 -0.054 0.000 0.934 252 T HN 0.348 nan 8.240 nan 0.000 0.440 253 I N 2.322 122.955 120.570 0.105 0.000 2.545 253 I HA 0.695 4.865 4.170 -0.000 0.000 0.292 253 I C -0.165 176.063 176.117 0.183 0.000 1.040 253 I CA -1.225 60.144 61.300 0.115 0.000 1.068 253 I CB 1.922 39.892 38.000 -0.051 0.000 1.251 253 I HN 0.633 nan 8.210 nan 0.000 0.424 254 A N 7.637 130.505 122.820 0.079 0.000 2.304 254 A HA 0.791 5.111 4.320 -0.000 0.000 0.314 254 A C -2.662 174.835 177.584 -0.145 0.000 1.187 254 A CA -1.717 50.210 52.037 -0.183 0.000 0.810 254 A CB 0.587 19.131 19.000 -0.759 0.000 1.183 254 A HN 0.327 nan 8.150 nan 0.000 0.487 255 P HA 0.270 nan 4.420 nan 0.000 0.268 255 P C -0.603 176.513 177.300 -0.307 0.000 1.205 255 P CA 0.455 63.350 63.100 -0.342 0.000 0.771 255 P CB 0.466 31.878 31.700 -0.480 0.000 0.858 256 M N 1.580 120.949 119.600 -0.385 0.000 2.393 256 M HA 0.239 4.719 4.480 -0.000 0.000 0.299 256 M C -0.203 175.876 176.300 -0.369 0.000 1.103 256 M CA -0.517 54.597 55.300 -0.310 0.000 0.910 256 M CB 1.777 34.196 32.600 -0.301 0.000 1.659 256 M HN 0.354 nan 8.290 nan 0.000 0.445 257 C N 1.488 120.560 119.300 -0.380 0.000 4.165 257 C HA -0.148 4.312 4.460 -0.000 0.000 0.299 257 C C 0.882 175.401 174.990 -0.784 0.000 1.445 257 C CA -0.048 58.464 59.018 -0.845 0.000 2.029 257 C CB -3.638 23.555 27.740 -0.912 0.000 1.288 257 C HN 1.008 nan 8.230 nan 0.000 0.752 258 C N 0.885 119.958 119.300 -0.379 0.000 2.514 258 C HA 0.710 5.170 4.460 -0.000 0.000 0.392 258 C C 0.269 175.078 174.990 -0.301 0.000 1.294 258 C CA -0.246 58.561 59.018 -0.352 0.000 1.957 258 C CB 0.300 27.962 27.740 -0.130 0.000 2.541 258 C HN 0.790 nan 8.230 nan 0.000 0.569 259 E N 2.160 122.024 120.200 -0.560 0.000 2.340 259 E HA 0.742 5.092 4.350 -0.000 0.000 0.273 259 E C -1.840 174.268 176.600 -0.819 0.000 0.891 259 E CA -0.648 55.500 56.400 -0.421 0.000 0.757 259 E CB 1.563 31.218 29.700 -0.074 0.000 1.231 259 E HN 0.623 nan 8.360 nan 0.000 0.439 260 F N 1.111 120.922 119.950 -0.233 0.000 2.540 260 F HA 0.466 4.993 4.527 -0.000 0.000 0.317 260 F C -0.192 175.424 175.800 -0.306 0.000 1.104 260 F CA -0.689 57.071 58.000 -0.400 0.000 0.913 260 F CB 2.188 40.659 39.000 -0.881 0.000 1.170 260 F HN 0.457 nan 8.300 nan 0.000 0.450 261 N N -0.375 118.343 118.700 0.030 0.000 2.381 261 N HA 0.657 5.397 4.740 -0.000 0.000 0.294 261 N C -0.246 175.436 175.510 0.287 0.000 1.216 261 N CA -0.386 52.745 53.050 0.136 0.000 0.803 261 N CB 1.901 40.422 38.487 0.057 0.000 1.372 261 N HN 0.906 nan 8.380 nan 0.000 0.500 262 G N 0.474 109.454 108.800 0.300 0.000 2.368 262 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.290 262 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.290 262 G C -0.714 174.365 174.900 0.298 0.000 1.098 262 G CA -0.362 44.937 45.100 0.332 0.000 1.073 262 G HN 0.405 nan 8.290 nan 0.000 0.511 263 L N 0.425 121.776 121.223 0.213 0.000 2.410 263 L HA 0.814 5.154 4.340 -0.000 0.000 0.273 263 L C 0.762 177.645 176.870 0.021 0.000 1.152 263 L CA 0.323 55.150 54.840 -0.021 0.000 0.855 263 L CB 0.410 42.417 42.059 -0.087 0.000 1.129 263 L HN 0.773 nan 8.230 nan 0.000 0.463 264 R N 2.244 122.757 120.500 0.022 0.000 3.619 264 R HA 0.498 4.838 4.340 -0.000 0.000 0.259 264 R C -0.877 175.491 176.300 0.113 0.000 1.069 264 R CA -0.829 55.303 56.100 0.053 0.000 0.900 264 R CB -0.052 30.272 30.300 0.041 0.000 1.600 264 R HN 0.562 nan 8.270 nan 0.000 0.410 265 N N 1.027 119.768 118.700 0.068 0.000 2.467 265 N HA 0.103 4.843 4.740 -0.000 0.000 0.262 265 N C -0.220 175.223 175.510 -0.113 0.000 1.234 265 N CA -0.470 52.611 53.050 0.051 0.000 0.952 265 N CB 0.902 39.393 38.487 0.006 0.000 1.158 265 N HN 0.517 nan 8.380 nan 0.000 0.463 266 I N 0.416 120.739 120.570 -0.411 0.000 2.648 266 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 266 I C 0.030 175.976 176.117 -0.286 0.000 1.153 266 I CA 0.160 61.073 61.300 -0.645 0.000 1.426 266 I CB 0.401 37.787 38.000 -1.024 0.000 1.381 266 I HN 0.466 nan 8.210 nan 0.000 0.571 267 T N 8.742 123.201 114.554 -0.157 0.000 2.799 267 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 267 T C 0.025 174.594 174.700 -0.217 0.000 0.947 267 T CA -0.072 61.990 62.100 -0.064 0.000 1.141 267 T CB 0.011 68.973 68.868 0.156 0.000 0.891 267 T HN 0.343 nan 8.240 nan 0.000 0.533 268 L N 6.919 128.029 121.223 -0.189 0.000 2.335 268 L HA 0.343 4.683 4.340 -0.000 0.000 0.268 268 L C -1.777 174.997 176.870 -0.161 0.000 1.037 268 L CA -1.852 52.851 54.840 -0.228 0.000 0.895 268 L CB 0.463 42.420 42.059 -0.171 0.000 1.266 268 L HN 0.433 nan 8.230 nan 0.000 0.439 269 P HA 0.153 nan 4.420 nan 0.000 0.277 269 P C -0.522 176.754 177.300 -0.041 0.000 1.240 269 P CA -0.665 62.397 63.100 -0.062 0.000 0.798 269 P CB 0.779 32.519 31.700 0.067 0.000 0.979 270 R N 2.595 123.074 120.500 -0.035 0.000 2.429 270 R HA 0.180 4.520 4.340 -0.000 0.000 0.302 270 R C 0.247 176.590 176.300 0.072 0.000 1.268 270 R CA -0.098 55.999 56.100 -0.005 0.000 1.090 270 R CB -0.748 29.537 30.300 -0.026 0.000 1.102 270 R HN 0.512 nan 8.270 nan 0.000 0.522 271 L N 2.577 123.845 121.223 0.074 0.000 2.592 271 L HA 0.126 4.466 4.340 -0.000 0.000 0.227 271 L C 0.309 177.218 176.870 0.065 0.000 1.127 271 L CA 0.274 55.181 54.840 0.111 0.000 0.884 271 L CB 0.166 42.282 42.059 0.095 0.000 1.065 271 L HN 0.610 nan 8.230 nan 0.000 0.457 272 Q N 0.000 119.823 119.800 0.038 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 272 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481