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 3dy3_1_G DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.526 177.584 -0.096 0.000 1.274 6 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 6 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 7 G N -1.353 107.292 108.800 -0.257 0.000 3.088 7 G HA2 0.290 4.250 3.960 0.000 0.000 0.212 7 G HA3 0.290 4.250 3.960 0.000 0.000 0.212 7 G C 0.632 175.305 174.900 -0.378 0.000 1.173 7 G CA 0.655 45.585 45.100 -0.284 0.000 0.779 7 G HN 0.384 nan 8.290 nan 0.000 0.540 8 Y N 1.260 121.443 120.300 -0.195 0.000 2.490 8 Y HA 0.051 4.601 4.550 0.000 0.000 0.281 8 Y C 1.823 177.651 175.900 -0.120 0.000 1.174 8 Y CA -0.483 57.451 58.100 -0.277 0.000 1.295 8 Y CB 0.312 38.699 38.460 -0.122 0.000 1.062 8 Y HN 0.352 nan 8.280 nan 0.000 0.522 9 D N -0.584 119.862 120.400 0.076 0.000 2.338 9 D HA -0.057 4.583 4.640 0.000 0.000 0.239 9 D C 1.064 177.465 176.300 0.168 0.000 1.095 9 D CA 0.327 54.400 54.000 0.122 0.000 0.888 9 D CB 0.004 40.883 40.800 0.131 0.000 0.899 9 D HN 0.303 nan 8.370 nan 0.000 0.525 10 R N -0.905 119.668 120.500 0.123 0.000 2.509 10 R HA 0.192 4.532 4.340 0.000 0.000 0.297 10 R C 0.792 177.332 176.300 0.400 0.000 0.951 10 R CA -0.151 56.075 56.100 0.210 0.000 1.103 10 R CB 0.315 30.680 30.300 0.108 0.000 1.283 10 R HN 0.409 nan 8.270 nan 0.000 0.534 11 H N -0.017 119.156 119.070 0.172 0.000 2.855 11 H HA 0.251 4.807 4.556 0.000 0.000 0.259 11 H C 0.790 176.171 175.328 0.088 0.000 0.972 11 H CA -0.036 56.102 56.048 0.150 0.000 1.213 11 H CB 1.080 30.956 29.762 0.190 0.000 1.451 11 H HN 0.047 nan 8.280 nan 0.000 0.484 12 I N -0.924 119.762 120.570 0.192 0.000 3.042 12 I HA 0.431 4.601 4.170 0.000 0.000 0.310 12 I C 0.688 176.834 176.117 0.048 0.000 1.117 12 I CA -1.096 60.263 61.300 0.097 0.000 1.003 12 I CB 2.168 40.212 38.000 0.074 0.000 1.228 12 I HN -0.105 nan 8.210 nan 0.000 0.443 13 T N -0.367 114.190 114.554 0.006 0.000 3.449 13 T HA 0.318 4.668 4.350 0.000 0.000 0.387 13 T C 0.655 175.276 174.700 -0.131 0.000 1.222 13 T CA 0.889 62.954 62.100 -0.059 0.000 1.008 13 T CB 0.125 68.960 68.868 -0.055 0.000 1.688 13 T HN 0.971 nan 8.240 nan 0.000 0.542 14 E N -0.400 119.820 120.200 0.032 0.000 3.948 14 E HA -0.230 4.121 4.350 0.000 0.000 0.200 14 E C -0.776 175.842 176.600 0.030 0.000 1.198 14 E CA 1.880 58.292 56.400 0.022 0.000 2.232 14 E CB -1.063 28.643 29.700 0.010 0.000 1.824 14 E HN 0.566 nan 8.360 nan 0.000 0.346 15 F N -1.191 118.768 119.950 0.015 0.000 2.628 15 F HA 0.237 4.764 4.527 0.000 0.000 0.309 15 F C 0.866 176.671 175.800 0.009 0.000 1.108 15 F CA 0.088 58.084 58.000 -0.007 0.000 0.971 15 F CB 1.733 40.729 39.000 -0.007 0.000 1.279 15 F HN 0.197 nan 8.300 nan 0.000 0.441 16 S N 1.188 117.014 115.700 0.210 0.000 2.357 16 S HA 0.097 4.567 4.470 0.000 0.000 0.209 16 S C 1.357 176.036 174.600 0.132 0.000 1.023 16 S CA 0.405 58.703 58.200 0.164 0.000 0.933 16 S CB -0.118 63.166 63.200 0.140 0.000 0.897 16 S HN 0.639 nan 8.310 nan 0.000 0.529 17 K N 2.208 122.580 120.400 -0.045 0.000 2.365 17 K HA 0.145 4.465 4.320 0.000 0.000 0.197 17 K C 0.943 177.537 176.600 -0.009 0.000 1.042 17 K CA 0.612 56.888 56.287 -0.019 0.000 0.987 17 K CB -0.164 32.326 32.500 -0.016 0.000 0.779 17 K HN 0.600 nan 8.250 nan 0.000 0.484 18 S N 1.330 117.026 115.700 -0.005 0.000 3.319 18 S HA -0.211 4.259 4.470 0.000 0.000 0.183 18 S C 1.097 175.689 174.600 -0.014 0.000 0.374 18 S CA 0.399 58.560 58.200 -0.065 0.000 1.366 18 S CB -2.267 60.816 63.200 -0.194 0.000 0.664 18 S HN 0.525 nan 8.310 nan 0.000 0.243 19 G N 0.530 109.332 108.800 0.005 0.000 2.481 19 G HA2 -0.333 3.627 3.960 0.000 0.000 0.328 19 G HA3 -0.333 3.627 3.960 0.000 0.000 0.328 19 G C 0.277 175.264 174.900 0.146 0.000 0.890 19 G CA 1.072 46.179 45.100 0.012 0.000 0.833 19 G HN 0.829 nan 8.290 nan 0.000 0.509 20 R N -1.576 118.948 120.500 0.039 0.000 2.828 20 R HA 0.715 5.055 4.340 0.000 0.000 0.264 20 R C -0.059 176.105 176.300 -0.227 0.000 1.022 20 R CA -1.022 54.990 56.100 -0.147 0.000 1.021 20 R CB 1.278 31.326 30.300 -0.420 0.000 1.163 20 R HN 0.111 nan 8.270 nan 0.000 0.494 21 L N 3.011 124.066 121.223 -0.280 0.000 2.387 21 L HA 0.274 4.614 4.340 0.000 0.000 0.259 21 L C 0.087 176.785 176.870 -0.287 0.000 1.050 21 L CA -0.407 54.283 54.840 -0.251 0.000 0.922 21 L CB 0.547 42.498 42.059 -0.180 0.000 1.280 21 L HN 0.701 nan 8.230 nan 0.000 0.449 22 Y N 0.147 120.328 120.300 -0.198 0.000 2.151 22 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 22 Y C 2.503 177.989 175.900 -0.690 0.000 1.166 22 Y CA 1.369 59.175 58.100 -0.490 0.000 1.163 22 Y CB -0.099 38.053 38.460 -0.514 0.000 0.974 22 Y HN 0.551 nan 8.280 nan 0.000 0.511 23 Q N -0.385 119.287 119.800 -0.212 0.000 2.170 23 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 23 Q C 2.493 178.488 176.000 -0.008 0.000 0.976 23 Q CA 1.325 57.072 55.803 -0.092 0.000 0.858 23 Q CB -0.590 28.154 28.738 0.010 0.000 0.907 23 Q HN 0.418 nan 8.270 nan 0.000 0.433 24 V N 0.935 120.846 119.914 -0.005 0.000 2.453 24 V HA -0.193 3.928 4.120 0.000 0.000 0.247 24 V C 2.055 178.302 176.094 0.255 0.000 1.048 24 V CA 1.472 63.836 62.300 0.107 0.000 1.049 24 V CB -0.371 31.516 31.823 0.107 0.000 0.672 24 V HN 0.358 nan 8.190 nan 0.000 0.457 25 E N -0.469 119.813 120.200 0.137 0.000 2.077 25 E HA -0.212 4.138 4.350 0.000 0.000 0.193 25 E C 2.217 179.068 176.600 0.417 0.000 0.989 25 E CA 1.527 58.068 56.400 0.235 0.000 0.800 25 E CB -0.209 29.558 29.700 0.112 0.000 0.746 25 E HN 0.627 nan 8.360 nan 0.000 0.452 26 Y N 0.430 120.860 120.300 0.216 0.000 2.293 26 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 26 Y C 2.347 178.332 175.900 0.143 0.000 1.137 26 Y CA 0.397 58.596 58.100 0.164 0.000 1.202 26 Y CB -1.105 37.434 38.460 0.133 0.000 0.990 26 Y HN 0.029 nan 8.280 nan 0.000 0.537 27 A N -0.248 122.738 122.820 0.277 0.000 1.902 27 A HA -0.175 4.145 4.320 0.000 0.000 0.217 27 A C 2.082 179.725 177.584 0.098 0.000 1.181 27 A CA 1.285 53.399 52.037 0.128 0.000 0.623 27 A CB -1.290 17.732 19.000 0.036 0.000 0.818 27 A HN 0.323 nan 8.150 nan 0.000 0.443 28 F N -0.013 120.003 119.950 0.110 0.000 2.126 28 F HA -0.172 4.355 4.527 0.000 0.000 0.299 28 F C 2.306 178.157 175.800 0.086 0.000 1.096 28 F CA 2.020 60.074 58.000 0.090 0.000 1.255 28 F CB -0.164 38.887 39.000 0.086 0.000 0.997 28 F HN 0.068 nan 8.300 nan 0.000 0.479 29 K N 0.451 121.037 120.400 0.310 0.000 2.074 29 K HA -0.158 4.163 4.320 0.000 0.000 0.209 29 K C 2.075 178.746 176.600 0.120 0.000 1.048 29 K CA 1.399 57.800 56.287 0.191 0.000 0.926 29 K CB -0.790 31.809 32.500 0.165 0.000 0.713 29 K HN 0.187 nan 8.250 nan 0.000 0.444 30 A N -0.180 122.703 122.820 0.106 0.000 2.121 30 A HA -0.111 4.209 4.320 0.000 0.000 0.218 30 A C 1.984 179.594 177.584 0.043 0.000 1.154 30 A CA 1.906 53.979 52.037 0.061 0.000 0.679 30 A CB -1.068 17.963 19.000 0.051 0.000 0.795 30 A HN 0.552 nan 8.150 nan 0.000 0.458 31 T N -2.042 112.539 114.554 0.046 0.000 2.977 31 T HA -0.108 4.243 4.350 0.000 0.000 0.271 31 T C 1.245 175.956 174.700 0.017 0.000 1.105 31 T CA 1.469 63.582 62.100 0.023 0.000 1.116 31 T CB -0.447 68.432 68.868 0.019 0.000 0.878 31 T HN 0.403 nan 8.240 nan 0.000 0.509 32 N N 0.976 119.695 118.700 0.032 0.000 2.336 32 N HA 0.081 4.821 4.740 0.000 0.000 0.189 32 N C 1.192 176.701 175.510 -0.002 0.000 1.113 32 N CA 0.066 53.123 53.050 0.012 0.000 0.858 32 N CB -0.201 38.304 38.487 0.029 0.000 0.970 32 N HN 0.553 nan 8.380 nan 0.000 0.471 33 Q N 0.892 120.696 119.800 0.006 0.000 2.590 33 Q HA -0.056 4.284 4.340 0.000 0.000 0.194 33 Q C -0.308 175.687 176.000 -0.007 0.000 0.877 33 Q CA 0.693 56.500 55.803 0.007 0.000 1.091 33 Q CB -0.756 27.994 28.738 0.020 0.000 1.085 33 Q HN 0.336 nan 8.270 nan 0.000 0.602 34 N N -0.740 117.923 118.700 -0.061 0.000 3.560 34 N HA 0.016 4.756 4.740 0.000 0.000 0.139 34 N C -1.585 173.889 175.510 -0.060 0.000 0.998 34 N CA -0.226 52.799 53.050 -0.042 0.000 2.848 34 N CB 0.298 38.773 38.487 -0.019 0.000 1.325 34 N HN -0.034 nan 8.380 nan 0.000 0.781 35 I N 1.128 121.635 120.570 -0.105 0.000 2.509 35 I HA 0.450 4.620 4.170 0.000 0.000 0.293 35 I C -0.312 175.747 176.117 -0.096 0.000 1.020 35 I CA -0.526 60.700 61.300 -0.124 0.000 1.088 35 I CB 1.637 39.485 38.000 -0.253 0.000 1.267 35 I HN 0.159 nan 8.210 nan 0.000 0.430 36 N N 3.274 121.937 118.700 -0.062 0.000 2.404 36 N HA 0.660 5.400 4.740 0.000 0.000 0.297 36 N C -0.615 174.857 175.510 -0.063 0.000 1.163 36 N CA -0.291 52.733 53.050 -0.044 0.000 0.864 36 N CB 2.545 41.031 38.487 -0.003 0.000 1.247 36 N HN 0.699 nan 8.380 nan 0.000 0.510 37 S N -0.257 115.410 115.700 -0.055 0.000 2.570 37 S HA 0.767 5.237 4.470 0.000 0.000 0.270 37 S C -1.328 173.242 174.600 -0.050 0.000 1.149 37 S CA -0.833 57.330 58.200 -0.062 0.000 0.837 37 S CB 1.590 64.750 63.200 -0.067 0.000 1.124 37 S HN 0.488 nan 8.310 nan 0.000 0.465 38 L N -1.207 119.988 121.223 -0.045 0.000 2.518 38 L HA 1.077 5.417 4.340 0.000 0.000 0.257 38 L C -0.965 175.887 176.870 -0.030 0.000 0.980 38 L CA -0.820 53.997 54.840 -0.038 0.000 0.837 38 L CB 1.326 43.379 42.059 -0.010 0.000 1.410 38 L HN 1.294 nan 8.230 nan 0.000 0.410 39 A N 1.634 124.432 122.820 -0.037 0.000 2.414 39 A HA 0.956 5.276 4.320 0.000 0.000 0.306 39 A C -0.823 176.753 177.584 -0.013 0.000 1.054 39 A CA -0.114 51.910 52.037 -0.021 0.000 0.724 39 A CB 1.866 20.845 19.000 -0.034 0.000 1.267 39 A HN 1.936 nan 8.150 nan 0.000 0.418 40 V N -0.697 119.216 119.914 -0.001 0.000 3.078 40 V HA 0.765 4.885 4.120 0.000 0.000 0.311 40 V C -0.596 175.477 176.094 -0.035 0.000 1.138 40 V CA -1.203 61.080 62.300 -0.030 0.000 1.007 40 V CB 1.843 33.635 31.823 -0.052 0.000 1.045 40 V HN 0.898 nan 8.190 nan 0.000 0.432 41 R N 1.467 121.932 120.500 -0.059 0.000 2.346 41 R HA 0.696 5.036 4.340 0.000 0.000 0.311 41 R C 0.421 176.681 176.300 -0.067 0.000 0.983 41 R CA -0.063 56.014 56.100 -0.037 0.000 0.880 41 R CB 1.990 32.279 30.300 -0.019 0.000 1.100 41 R HN 1.115 nan 8.270 nan 0.000 0.453 42 G N 0.840 109.625 108.800 -0.025 0.000 2.531 42 G HA2 0.054 4.014 3.960 0.000 0.000 0.281 42 G HA3 0.054 4.014 3.960 0.000 0.000 0.281 42 G C 0.362 175.259 174.900 -0.005 0.000 1.382 42 G CA -0.424 44.662 45.100 -0.023 0.000 1.045 42 G HN 0.537 nan 8.290 nan 0.000 0.533 43 K N -0.848 119.558 120.400 0.009 0.000 2.103 43 K HA -0.060 4.260 4.320 0.000 0.000 0.204 43 K C 0.320 176.942 176.600 0.035 0.000 1.052 43 K CA 1.731 58.028 56.287 0.017 0.000 0.945 43 K CB 0.147 32.660 32.500 0.020 0.000 0.722 43 K HN 0.571 nan 8.250 nan 0.000 0.443 44 D N -0.767 119.666 120.400 0.056 0.000 3.118 44 D HA 0.087 4.727 4.640 0.000 0.000 0.352 44 D C -0.519 175.837 176.300 0.092 0.000 1.498 44 D CA -0.651 53.390 54.000 0.069 0.000 0.759 44 D CB -0.883 39.961 40.800 0.072 0.000 1.251 44 D HN 0.224 nan 8.370 nan 0.000 0.504 45 C N -1.901 117.449 119.300 0.085 0.000 3.320 45 C HA 0.952 5.412 4.460 0.000 0.000 0.335 45 C C -0.933 174.092 174.990 0.058 0.000 1.430 45 C CA -0.501 58.571 59.018 0.089 0.000 1.271 45 C CB 1.581 29.412 27.740 0.151 0.000 1.609 45 C HN 0.172 nan 8.230 nan 0.000 0.457 46 T N 1.003 115.581 114.554 0.040 0.000 2.952 46 T HA 0.684 5.034 4.350 0.000 0.000 0.305 46 T C -1.031 173.677 174.700 0.013 0.000 1.064 46 T CA -0.357 61.763 62.100 0.035 0.000 1.008 46 T CB 1.646 70.548 68.868 0.055 0.000 1.078 46 T HN 0.907 nan 8.240 nan 0.000 0.459 47 V N 3.103 123.028 119.914 0.018 0.000 2.735 47 V HA 0.782 4.902 4.120 0.000 0.000 0.310 47 V C -0.459 175.645 176.094 0.017 0.000 1.061 47 V CA -0.909 61.395 62.300 0.006 0.000 0.913 47 V CB 2.004 33.852 31.823 0.041 0.000 1.005 47 V HN 0.830 nan 8.190 nan 0.000 0.428 48 V N 2.527 122.447 119.914 0.011 0.000 2.531 48 V HA 0.753 4.873 4.120 0.000 0.000 0.301 48 V C -0.891 175.194 176.094 -0.015 0.000 1.034 48 V CA -0.648 61.657 62.300 0.007 0.000 0.865 48 V CB 1.517 33.357 31.823 0.028 0.000 0.995 48 V HN 0.585 nan 8.190 nan 0.000 0.424 49 I N 3.701 124.254 120.570 -0.029 0.000 2.493 49 I HA 0.815 4.985 4.170 0.000 0.000 0.298 49 I C 0.239 176.307 176.117 -0.081 0.000 0.998 49 I CA 0.249 61.511 61.300 -0.063 0.000 1.137 49 I CB 2.051 40.009 38.000 -0.070 0.000 1.310 49 I HN 0.940 nan 8.210 nan 0.000 0.445 50 S N 4.603 120.237 115.700 -0.110 0.000 2.546 50 S HA 0.475 4.945 4.470 0.000 0.000 0.272 50 S C -1.062 173.449 174.600 -0.148 0.000 1.140 50 S CA -0.740 57.395 58.200 -0.109 0.000 0.920 50 S CB 0.960 64.121 63.200 -0.065 0.000 1.083 50 S HN 0.556 nan 8.310 nan 0.000 0.476 51 Q N 2.250 121.961 119.800 -0.150 0.000 2.392 51 Q HA 0.278 4.619 4.340 0.000 0.000 0.262 51 Q C -0.505 175.446 176.000 -0.082 0.000 1.003 51 Q CA 0.233 55.951 55.803 -0.142 0.000 0.888 51 Q CB 0.664 29.364 28.738 -0.063 0.000 1.260 51 Q HN 0.492 nan 8.270 nan 0.000 0.435 52 K N 1.892 122.264 120.400 -0.047 0.000 2.507 52 K HA 0.309 4.629 4.320 0.000 0.000 0.252 52 K C -1.425 175.191 176.600 0.026 0.000 0.943 52 K CA -0.511 55.778 56.287 0.003 0.000 0.808 52 K CB 0.872 33.372 32.500 0.001 0.000 1.142 52 K HN 0.353 nan 8.250 nan 0.000 0.426 53 K N 3.647 124.071 120.400 0.040 0.000 2.621 53 K HA 0.270 4.590 4.320 0.000 0.000 0.233 53 K C -1.135 175.495 176.600 0.049 0.000 0.972 53 K CA -0.721 55.592 56.287 0.042 0.000 0.988 53 K CB 2.005 34.525 32.500 0.033 0.000 1.187 53 K HN 0.211 nan 8.250 nan 0.000 0.471 54 V N 4.596 124.535 119.914 0.042 0.000 2.204 54 V HA 0.108 4.228 4.120 0.000 0.000 0.264 54 V C -0.963 175.149 176.094 0.029 0.000 1.106 54 V CA -1.077 61.245 62.300 0.037 0.000 0.947 54 V CB 0.325 32.166 31.823 0.030 0.000 1.164 54 V HN 0.686 nan 8.190 nan 0.000 0.461 55 P HA -0.096 nan 4.420 nan 0.000 0.216 55 P C 0.474 177.785 177.300 0.018 0.000 1.153 55 P CA 0.754 63.868 63.100 0.022 0.000 0.848 55 P CB 0.405 32.118 31.700 0.022 0.000 0.787 56 D N 0.616 121.027 120.400 0.018 0.000 2.458 56 D HA -0.013 4.627 4.640 0.000 0.000 0.243 56 D C 1.048 177.356 176.300 0.012 0.000 1.146 56 D CA 0.231 54.239 54.000 0.014 0.000 0.877 56 D CB 0.946 41.754 40.800 0.014 0.000 1.176 56 D HN 0.070 nan 8.370 nan 0.000 0.461 57 K N 2.993 123.399 120.400 0.010 0.000 2.365 57 K HA 0.050 4.371 4.320 0.000 0.000 0.197 57 K C 1.603 178.207 176.600 0.007 0.000 1.042 57 K CA 0.321 56.613 56.287 0.009 0.000 0.987 57 K CB 0.390 32.895 32.500 0.007 0.000 0.779 57 K HN 0.439 nan 8.250 nan 0.000 0.484 58 L N 1.089 122.316 121.223 0.006 0.000 2.554 58 L HA 0.084 4.424 4.340 0.000 0.000 0.226 58 L C 0.847 177.720 176.870 0.004 0.000 1.137 58 L CA 0.067 54.910 54.840 0.005 0.000 0.863 58 L CB -0.133 41.929 42.059 0.004 0.000 0.985 58 L HN 0.088 nan 8.230 nan 0.000 0.451 59 L N 0.294 121.520 121.223 0.005 0.000 2.395 59 L HA 0.126 4.466 4.340 0.000 0.000 0.269 59 L C 0.160 177.031 176.870 0.001 0.000 1.133 59 L CA -0.268 54.574 54.840 0.003 0.000 0.812 59 L CB 0.721 42.785 42.059 0.007 0.000 1.125 59 L HN -0.068 nan 8.230 nan 0.000 0.452 60 D N 3.483 123.882 120.400 -0.003 0.000 2.411 60 D HA 0.187 4.827 4.640 0.000 0.000 0.225 60 D C -1.742 174.553 176.300 -0.008 0.000 1.156 60 D CA -2.123 51.874 54.000 -0.005 0.000 0.874 60 D CB 1.510 42.306 40.800 -0.008 0.000 1.034 60 D HN 0.140 nan 8.370 nan 0.000 0.502 61 P HA -0.197 nan 4.420 nan 0.000 0.218 61 P C 1.303 178.595 177.300 -0.013 0.000 1.150 61 P CA 1.725 64.824 63.100 -0.003 0.000 0.841 61 P CB 0.049 31.750 31.700 0.003 0.000 0.784 62 T N -4.735 109.810 114.554 -0.015 0.000 3.007 62 T HA -0.088 4.262 4.350 0.000 0.000 0.270 62 T C 1.404 176.082 174.700 -0.036 0.000 1.107 62 T CA 1.581 63.668 62.100 -0.023 0.000 1.118 62 T CB -1.390 67.469 68.868 -0.016 0.000 0.889 62 T HN 0.219 nan 8.240 nan 0.000 0.506 63 T N -0.579 113.953 114.554 -0.037 0.000 3.186 63 T HA 0.457 4.807 4.350 0.000 0.000 0.257 63 T C 0.084 174.739 174.700 -0.076 0.000 1.029 63 T CA -0.561 61.509 62.100 -0.051 0.000 0.916 63 T CB -0.184 68.662 68.868 -0.036 0.000 1.041 63 T HN 0.176 nan 8.240 nan 0.000 0.562 64 V N 1.906 121.776 119.914 -0.074 0.000 2.313 64 V HA 0.721 4.841 4.120 0.000 0.000 0.278 64 V C -0.231 175.792 176.094 -0.119 0.000 1.017 64 V CA -0.423 61.822 62.300 -0.092 0.000 0.823 64 V CB 0.856 32.665 31.823 -0.023 0.000 1.010 64 V HN 0.527 nan 8.190 nan 0.000 0.443 65 S N 3.694 119.239 115.700 -0.258 0.000 2.570 65 S HA 0.686 5.156 4.470 0.000 0.000 0.270 65 S C -1.064 173.220 174.600 -0.526 0.000 1.149 65 S CA -0.312 57.724 58.200 -0.273 0.000 0.837 65 S CB 1.585 64.609 63.200 -0.294 0.000 1.124 65 S HN 0.512 nan 8.310 nan 0.000 0.465 66 Y N 1.592 121.719 120.300 -0.288 0.000 2.707 66 Y HA 0.531 5.081 4.550 0.000 0.000 0.249 66 Y C -0.085 175.633 175.900 -0.303 0.000 1.166 66 Y CA -0.224 57.733 58.100 -0.237 0.000 1.184 66 Y CB 0.671 39.099 38.460 -0.054 0.000 1.240 66 Y HN 0.417 nan 8.280 nan 0.000 0.547 67 I N 0.835 121.172 120.570 -0.389 0.000 2.404 67 I HA 0.356 4.526 4.170 0.000 0.000 0.293 67 I C -1.067 174.768 176.117 -0.469 0.000 0.992 67 I CA -0.609 60.562 61.300 -0.216 0.000 1.149 67 I CB 1.442 39.418 38.000 -0.040 0.000 1.315 67 I HN -0.112 nan 8.210 nan 0.000 0.446 68 F N 3.802 123.766 119.950 0.023 0.000 2.577 68 F HA 0.415 4.942 4.527 0.000 0.000 0.318 68 F C -0.193 175.624 175.800 0.027 0.000 1.065 68 F CA -0.750 57.263 58.000 0.022 0.000 0.929 68 F CB 1.595 40.577 39.000 -0.030 0.000 1.237 68 F HN 0.259 nan 8.300 nan 0.000 0.468 69 C N 4.260 123.729 119.300 0.283 0.000 2.176 69 C HA 0.315 4.776 4.460 0.000 0.000 0.329 69 C C 1.770 176.839 174.990 0.131 0.000 1.113 69 C CA -0.663 58.493 59.018 0.230 0.000 1.562 69 C CB -1.145 26.780 27.740 0.308 0.000 2.040 69 C HN 0.630 nan 8.230 nan 0.000 0.460 70 I N 2.196 122.789 120.570 0.039 0.000 2.315 70 I HA -0.031 4.139 4.170 0.000 0.000 0.248 70 I C 1.493 177.632 176.117 0.037 0.000 1.117 70 I CA 1.374 62.698 61.300 0.041 0.000 1.404 70 I CB -1.027 36.998 38.000 0.042 0.000 1.071 70 I HN 0.750 nan 8.210 nan 0.000 0.419 71 S N -0.873 114.849 115.700 0.037 0.000 2.672 71 S HA 0.426 4.896 4.470 0.000 0.000 0.271 71 S C 0.566 175.220 174.600 0.090 0.000 1.171 71 S CA -0.754 57.476 58.200 0.051 0.000 0.817 71 S CB 2.234 65.444 63.200 0.018 0.000 1.150 71 S HN 0.013 nan 8.310 nan 0.000 0.478 72 R N 0.774 121.329 120.500 0.091 0.000 2.154 72 R HA -0.097 4.243 4.340 0.000 0.000 0.248 72 R C 1.893 178.280 176.300 0.145 0.000 1.155 72 R CA 3.015 59.185 56.100 0.117 0.000 0.979 72 R CB -1.159 29.195 30.300 0.091 0.000 0.869 72 R HN 0.905 nan 8.270 nan 0.000 0.452 73 T N -3.407 111.209 114.554 0.105 0.000 3.000 73 T HA 0.337 4.688 4.350 0.000 0.000 0.248 73 T C 0.854 175.592 174.700 0.064 0.000 1.034 73 T CA -0.184 61.980 62.100 0.106 0.000 1.060 73 T CB 0.151 69.061 68.868 0.070 0.000 0.983 73 T HN 0.055 nan 8.240 nan 0.000 0.482 74 I N 2.069 122.632 120.570 -0.012 0.000 2.359 74 I HA 0.624 4.794 4.170 0.000 0.000 0.294 74 I C 0.507 176.391 176.117 -0.387 0.000 0.987 74 I CA -1.030 60.199 61.300 -0.119 0.000 1.225 74 I CB 1.604 39.568 38.000 -0.060 0.000 1.366 74 I HN 0.274 nan 8.210 nan 0.000 0.466 75 G N 6.239 114.566 108.800 -0.788 0.000 2.482 75 G HA2 0.724 4.684 3.960 0.000 0.000 0.317 75 G HA3 0.724 4.684 3.960 0.000 0.000 0.317 75 G C -1.182 173.339 174.900 -0.630 0.000 1.241 75 G CA -0.611 43.550 45.100 -1.565 0.000 0.967 75 G HN 0.546 nan 8.290 nan 0.000 0.482 76 M N 2.674 122.036 119.600 -0.396 0.000 2.326 76 M HA 0.589 5.069 4.480 0.000 0.000 0.292 76 M C -1.763 174.489 176.300 -0.080 0.000 1.081 76 M CA -0.878 54.241 55.300 -0.302 0.000 0.919 76 M CB 2.238 34.616 32.600 -0.370 0.000 1.634 76 M HN 0.480 nan 8.290 nan 0.000 0.451 77 V N 5.906 125.747 119.914 -0.122 0.000 2.513 77 V HA 0.765 4.885 4.120 0.000 0.000 0.299 77 V C -1.356 174.734 176.094 -0.007 0.000 1.035 77 V CA -0.355 61.948 62.300 0.004 0.000 0.889 77 V CB 2.122 33.935 31.823 -0.016 0.000 0.988 77 V HN 0.727 nan 8.190 nan 0.000 0.440 78 V N 5.642 125.636 119.914 0.133 0.000 2.495 78 V HA 0.509 4.629 4.120 0.000 0.000 0.298 78 V C -0.379 175.765 176.094 0.083 0.000 1.031 78 V CA -0.737 61.633 62.300 0.117 0.000 0.871 78 V CB 1.887 33.858 31.823 0.247 0.000 0.988 78 V HN 0.951 nan 8.190 nan 0.000 0.432 79 N N 3.191 121.894 118.700 0.005 0.000 2.546 79 N HA 0.731 5.471 4.740 0.000 0.000 0.238 79 N C 0.089 175.589 175.510 -0.017 0.000 0.984 79 N CA 0.254 53.276 53.050 -0.047 0.000 0.935 79 N CB 1.540 40.001 38.487 -0.043 0.000 1.122 79 N HN 1.131 nan 8.380 nan 0.000 0.510 80 G N 1.743 110.537 108.800 -0.010 0.000 2.336 80 G HA2 0.123 4.083 3.960 0.000 0.000 0.300 80 G HA3 0.123 4.083 3.960 0.000 0.000 0.300 80 G C -3.209 171.766 174.900 0.124 0.000 1.375 80 G CA -0.970 44.151 45.100 0.035 0.000 0.885 80 G HN 0.139 nan 8.290 nan 0.000 0.599 81 P HA 0.156 nan 4.420 nan 0.000 0.266 81 P C 1.014 178.435 177.300 0.202 0.000 1.186 81 P CA -0.298 62.889 63.100 0.146 0.000 0.767 81 P CB 0.731 32.475 31.700 0.074 0.000 0.820 82 I N 5.882 126.577 120.570 0.208 0.000 2.315 82 I HA -0.082 4.088 4.170 0.000 0.000 0.248 82 I C -0.911 175.236 176.117 0.050 0.000 1.117 82 I CA 1.246 62.608 61.300 0.103 0.000 1.404 82 I CB -1.197 36.776 38.000 -0.044 0.000 1.071 82 I HN 0.420 nan 8.210 nan 0.000 0.419 83 P HA -0.114 nan 4.420 nan 0.000 0.219 83 P C 0.897 178.189 177.300 -0.012 0.000 1.150 83 P CA 1.457 64.560 63.100 0.004 0.000 0.814 83 P CB -0.038 31.661 31.700 -0.000 0.000 0.787 84 D N -0.047 120.352 120.400 -0.001 0.000 2.183 84 D HA -0.016 4.624 4.640 0.000 0.000 0.203 84 D C 2.185 178.464 176.300 -0.034 0.000 0.969 84 D CA 1.206 55.191 54.000 -0.025 0.000 0.842 84 D CB -0.682 40.108 40.800 -0.017 0.000 0.957 84 D HN 0.064 nan 8.370 nan 0.000 0.484 85 A N 0.846 123.671 122.820 0.009 0.000 1.877 85 A HA -0.179 4.141 4.320 0.000 0.000 0.216 85 A C 2.143 179.600 177.584 -0.212 0.000 1.186 85 A CA 1.243 53.273 52.037 -0.010 0.000 0.620 85 A CB -0.400 18.721 19.000 0.201 0.000 0.822 85 A HN 0.109 nan 8.150 nan 0.000 0.443 86 R N -0.629 119.795 120.500 -0.127 0.000 2.115 86 R HA -0.132 4.208 4.340 0.000 0.000 0.230 86 R C 2.189 178.372 176.300 -0.196 0.000 1.111 86 R CA 1.417 57.397 56.100 -0.199 0.000 0.976 86 R CB -0.474 29.808 30.300 -0.030 0.000 0.870 86 R HN 0.832 nan 8.270 nan 0.000 0.445 87 N N 0.663 119.286 118.700 -0.128 0.000 2.058 87 N HA -0.177 4.563 4.740 0.000 0.000 0.191 87 N C 1.829 177.269 175.510 -0.118 0.000 1.037 87 N CA 1.310 54.298 53.050 -0.103 0.000 0.848 87 N CB -0.063 38.375 38.487 -0.082 0.000 1.021 87 N HN 0.178 nan 8.380 nan 0.000 0.422 88 A N 0.486 123.227 122.820 -0.131 0.000 1.933 88 A HA 0.000 4.320 4.320 0.000 0.000 0.218 88 A C 2.352 179.832 177.584 -0.173 0.000 1.175 88 A CA 1.714 53.688 52.037 -0.105 0.000 0.628 88 A CB -1.116 17.834 19.000 -0.084 0.000 0.814 88 A HN 0.549 nan 8.150 nan 0.000 0.444 89 A N -0.397 122.194 122.820 -0.382 0.000 1.855 89 A HA -0.013 4.307 4.320 0.000 0.000 0.215 89 A C 2.120 179.561 177.584 -0.239 0.000 1.191 89 A CA 1.704 53.441 52.037 -0.501 0.000 0.613 89 A CB -0.712 17.571 19.000 -1.196 0.000 0.829 89 A HN 0.700 nan 8.150 nan 0.000 0.442 90 L N -0.252 120.855 121.223 -0.192 0.000 2.012 90 L HA -0.172 4.168 4.340 0.000 0.000 0.210 90 L C 2.390 179.223 176.870 -0.062 0.000 1.073 90 L CA 2.587 57.370 54.840 -0.095 0.000 0.748 90 L CB -0.743 41.271 42.059 -0.074 0.000 0.891 90 L HN 0.391 nan 8.230 nan 0.000 0.431 91 R N 0.191 120.656 120.500 -0.058 0.000 2.080 91 R HA -0.090 4.250 4.340 0.000 0.000 0.236 91 R C 2.191 178.475 176.300 -0.026 0.000 1.137 91 R CA 1.928 58.010 56.100 -0.029 0.000 0.943 91 R CB -1.194 29.099 30.300 -0.011 0.000 0.846 91 R HN 0.505 nan 8.270 nan 0.000 0.431 92 A N 0.711 123.518 122.820 -0.022 0.000 1.908 92 A HA -0.203 4.117 4.320 0.000 0.000 0.218 92 A C 2.070 179.642 177.584 -0.021 0.000 1.181 92 A CA 1.952 53.982 52.037 -0.011 0.000 0.627 92 A CB -0.483 18.572 19.000 0.092 0.000 0.818 92 A HN 0.424 nan 8.150 nan 0.000 0.445 93 K N -0.421 119.969 120.400 -0.017 0.000 2.057 93 K HA -0.087 4.233 4.320 0.000 0.000 0.207 93 K C 2.352 178.948 176.600 -0.006 0.000 1.049 93 K CA 1.169 57.452 56.287 -0.007 0.000 0.931 93 K CB -0.345 32.153 32.500 -0.004 0.000 0.714 93 K HN 0.459 nan 8.250 nan 0.000 0.440 94 A N 1.793 124.606 122.820 -0.012 0.000 1.858 94 A HA -0.193 4.127 4.320 0.000 0.000 0.216 94 A C 1.978 179.564 177.584 0.004 0.000 1.190 94 A CA 1.450 53.483 52.037 -0.007 0.000 0.617 94 A CB -0.347 18.645 19.000 -0.012 0.000 0.827 94 A HN 0.184 nan 8.150 nan 0.000 0.443 95 E N -0.005 120.193 120.200 -0.004 0.000 2.085 95 E HA -0.196 4.154 4.350 0.000 0.000 0.194 95 E C 2.314 178.934 176.600 0.033 0.000 0.994 95 E CA 1.317 57.721 56.400 0.008 0.000 0.801 95 E CB -0.553 29.125 29.700 -0.038 0.000 0.743 95 E HN 0.596 nan 8.360 nan 0.000 0.453 96 A N 1.447 124.262 122.820 -0.009 0.000 1.898 96 A HA -0.026 4.295 4.320 0.000 0.000 0.216 96 A C 2.432 180.053 177.584 0.061 0.000 1.181 96 A CA 1.884 53.913 52.037 -0.014 0.000 0.620 96 A CB -0.515 18.456 19.000 -0.049 0.000 0.819 96 A HN 0.271 nan 8.150 nan 0.000 0.442 97 A N -0.331 122.519 122.820 0.050 0.000 1.858 97 A HA -0.192 4.128 4.320 0.000 0.000 0.216 97 A C 2.062 179.705 177.584 0.098 0.000 1.190 97 A CA 1.783 53.856 52.037 0.060 0.000 0.617 97 A CB -0.652 18.361 19.000 0.022 0.000 0.827 97 A HN 0.635 nan 8.150 nan 0.000 0.443 98 E N -1.286 118.965 120.200 0.084 0.000 2.058 98 E HA -0.238 4.112 4.350 0.000 0.000 0.194 98 E C 1.811 178.489 176.600 0.130 0.000 0.997 98 E CA 1.543 58.002 56.400 0.099 0.000 0.801 98 E CB -0.281 29.457 29.700 0.063 0.000 0.746 98 E HN 0.570 nan 8.360 nan 0.000 0.450 99 F N 1.709 121.666 119.950 0.012 0.000 2.095 99 F HA -0.210 4.317 4.527 0.000 0.000 0.298 99 F C 2.482 178.274 175.800 -0.013 0.000 1.104 99 F CA 1.987 60.012 58.000 0.041 0.000 1.232 99 F CB -0.299 38.694 39.000 -0.011 0.000 0.987 99 F HN -0.049 nan 8.300 nan 0.000 0.475 100 R N -0.298 120.381 120.500 0.298 0.000 2.083 100 R HA -0.256 4.085 4.340 0.000 0.000 0.237 100 R C 2.193 178.528 176.300 0.059 0.000 1.137 100 R CA 2.206 58.412 56.100 0.177 0.000 0.951 100 R CB -1.750 28.643 30.300 0.154 0.000 0.851 100 R HN 0.487 nan 8.270 nan 0.000 0.434 101 Y N 1.011 121.277 120.300 -0.057 0.000 2.145 101 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 101 Y C 1.613 177.390 175.900 -0.204 0.000 1.145 101 Y CA 2.130 60.170 58.100 -0.101 0.000 1.148 101 Y CB -0.052 38.355 38.460 -0.088 0.000 0.981 101 Y HN 0.072 nan 8.280 nan 0.000 0.507 102 K N -1.433 118.682 120.400 -0.475 0.000 2.116 102 K HA -0.114 4.207 4.320 0.000 0.000 0.203 102 K C 1.252 177.306 176.600 -0.909 0.000 1.052 102 K CA 1.552 57.341 56.287 -0.830 0.000 0.952 102 K CB -0.214 31.666 32.500 -1.033 0.000 0.729 102 K HN 0.342 nan 8.250 nan 0.000 0.446 103 Y N -0.705 119.337 120.300 -0.429 0.000 2.458 103 Y HA 0.236 4.786 4.550 0.000 0.000 0.256 103 Y C 1.369 177.225 175.900 -0.074 0.000 1.159 103 Y CA 0.082 57.970 58.100 -0.354 0.000 1.261 103 Y CB 0.752 38.759 38.460 -0.755 0.000 1.119 103 Y HN 0.220 nan 8.280 nan 0.000 0.524 104 G N 0.160 108.963 108.800 0.004 0.000 2.184 104 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 104 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 104 G C -0.147 174.919 174.900 0.276 0.000 0.975 104 G CA 0.598 45.766 45.100 0.112 0.000 0.642 104 G HN 0.568 nan 8.290 nan 0.000 0.536 105 Y N -1.511 118.886 120.300 0.162 0.000 2.597 105 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 105 Y C -0.591 175.488 175.900 0.298 0.000 1.097 105 Y CA -1.796 56.420 58.100 0.193 0.000 1.037 105 Y CB 0.754 39.314 38.460 0.167 0.000 1.305 105 Y HN -0.033 nan 8.280 nan 0.000 0.463 106 D N 3.510 124.051 120.400 0.234 0.000 2.487 106 D HA 0.013 4.653 4.640 0.000 0.000 0.243 106 D C -0.057 176.168 176.300 -0.126 0.000 1.154 106 D CA 0.586 54.634 54.000 0.080 0.000 0.876 106 D CB 0.854 41.705 40.800 0.085 0.000 1.161 106 D HN 0.819 nan 8.370 nan 0.000 0.478 107 M N 3.968 123.336 119.600 -0.387 0.000 2.269 107 M HA 0.119 4.599 4.480 0.000 0.000 0.350 107 M C -2.345 173.618 176.300 -0.561 0.000 1.429 107 M CA -0.720 53.945 55.300 -1.059 0.000 1.063 107 M CB 0.615 32.549 32.600 -1.110 0.000 1.841 107 M HN 0.013 nan 8.290 nan 0.000 0.455 108 P HA 0.066 nan 4.420 nan 0.000 0.275 108 P C 0.178 177.282 177.300 -0.326 0.000 1.228 108 P CA -0.519 62.417 63.100 -0.272 0.000 0.786 108 P CB 0.757 32.346 31.700 -0.185 0.000 0.927 109 C N 2.681 121.851 119.300 -0.216 0.000 2.398 109 C HA -0.175 4.285 4.460 0.000 0.000 0.276 109 C C 2.216 176.979 174.990 -0.378 0.000 1.222 109 C CA 1.940 60.837 59.018 -0.201 0.000 1.746 109 C CB -1.620 26.122 27.740 0.003 0.000 2.039 109 C HN 0.704 nan 8.230 nan 0.000 0.470 110 D N 0.501 120.564 120.400 -0.561 0.000 2.178 110 D HA -0.113 4.527 4.640 0.000 0.000 0.202 110 D C 2.098 178.066 176.300 -0.553 0.000 0.974 110 D CA 1.619 55.053 54.000 -0.943 0.000 0.841 110 D CB -0.695 39.403 40.800 -1.170 0.000 0.953 110 D HN 0.467 nan 8.370 nan 0.000 0.478 111 V N 1.000 120.642 119.914 -0.454 0.000 2.379 111 V HA -0.181 3.939 4.120 0.000 0.000 0.245 111 V C 2.590 178.396 176.094 -0.480 0.000 1.044 111 V CA 1.067 63.124 62.300 -0.405 0.000 1.036 111 V CB -0.598 30.991 31.823 -0.391 0.000 0.664 111 V HN 0.145 nan 8.190 nan 0.000 0.453 112 L N 1.246 122.137 121.223 -0.552 0.000 2.083 112 L HA -0.066 4.275 4.340 0.000 0.000 0.209 112 L C 2.402 178.790 176.870 -0.804 0.000 1.083 112 L CA 2.341 56.810 54.840 -0.619 0.000 0.752 112 L CB -1.029 40.642 42.059 -0.648 0.000 0.899 112 L HN 0.206 nan 8.230 nan 0.000 0.433 113 A N -0.314 121.994 122.820 -0.855 0.000 1.877 113 A HA -0.263 4.057 4.320 0.000 0.000 0.216 113 A C 2.472 179.556 177.584 -0.833 0.000 1.186 113 A CA 1.981 53.553 52.037 -0.774 0.000 0.620 113 A CB -0.678 18.159 19.000 -0.272 0.000 0.822 113 A HN 0.535 nan 8.150 nan 0.000 0.443 114 K N -0.606 119.197 120.400 -0.995 0.000 2.032 114 K HA -0.256 4.065 4.320 0.000 0.000 0.209 114 K C 2.299 178.569 176.600 -0.550 0.000 1.048 114 K CA 1.832 57.499 56.287 -1.033 0.000 0.927 114 K CB -0.188 31.947 32.500 -0.608 0.000 0.712 114 K HN 0.275 nan 8.250 nan 0.000 0.441 115 R N 0.618 120.867 120.500 -0.418 0.000 2.091 115 R HA -0.076 4.264 4.340 0.000 0.000 0.238 115 R C 2.137 178.286 176.300 -0.251 0.000 1.136 115 R CA 1.903 57.838 56.100 -0.274 0.000 0.959 115 R CB -0.364 29.803 30.300 -0.222 0.000 0.856 115 R HN 0.265 nan 8.270 nan 0.000 0.437 116 M N -0.185 119.242 119.600 -0.290 0.000 2.200 116 M HA 0.085 4.565 4.480 0.000 0.000 0.265 116 M C 2.232 178.438 176.300 -0.156 0.000 1.066 116 M CA 1.606 56.802 55.300 -0.173 0.000 1.127 116 M CB -1.149 31.392 32.600 -0.097 0.000 1.379 116 M HN 0.328 nan 8.290 nan 0.000 0.420 117 A N 0.890 123.575 122.820 -0.226 0.000 1.902 117 A HA -0.183 4.137 4.320 0.000 0.000 0.217 117 A C 2.025 179.517 177.584 -0.154 0.000 1.181 117 A CA 1.978 53.921 52.037 -0.158 0.000 0.623 117 A CB -1.137 17.715 19.000 -0.247 0.000 0.818 117 A HN 0.623 nan 8.150 nan 0.000 0.443 118 N N -0.594 117.989 118.700 -0.194 0.000 2.166 118 N HA -0.118 4.622 4.740 0.000 0.000 0.186 118 N C 1.470 176.847 175.510 -0.222 0.000 1.019 118 N CA 0.930 53.882 53.050 -0.164 0.000 0.856 118 N CB -0.151 38.249 38.487 -0.145 0.000 0.993 118 N HN 0.252 nan 8.380 nan 0.000 0.426 119 L N 0.923 121.993 121.223 -0.255 0.000 2.046 119 L HA -0.085 4.255 4.340 0.000 0.000 0.208 119 L C 2.275 178.652 176.870 -0.821 0.000 1.077 119 L CA 1.533 56.133 54.840 -0.399 0.000 0.747 119 L CB -0.935 40.988 42.059 -0.226 0.000 0.896 119 L HN 0.041 nan 8.230 nan 0.000 0.432 120 S N -1.159 114.237 115.700 -0.506 0.000 2.368 120 S HA -0.202 4.268 4.470 0.000 0.000 0.224 120 S C 1.835 176.235 174.600 -0.333 0.000 1.029 120 S CA 0.803 58.752 58.200 -0.419 0.000 0.988 120 S CB -0.227 62.927 63.200 -0.078 0.000 0.838 120 S HN 0.472 nan 8.310 nan 0.000 0.462 121 Q N 1.239 120.907 119.800 -0.219 0.000 2.152 121 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 121 Q C 1.988 177.894 176.000 -0.156 0.000 0.985 121 Q CA 1.445 57.178 55.803 -0.118 0.000 0.863 121 Q CB -0.448 28.249 28.738 -0.069 0.000 0.904 121 Q HN 0.568 nan 8.270 nan 0.000 0.422 122 I N 0.142 120.545 120.570 -0.279 0.000 2.179 122 I HA -0.303 3.867 4.170 0.000 0.000 0.242 122 I C 1.914 177.961 176.117 -0.116 0.000 1.088 122 I CA 1.180 62.352 61.300 -0.213 0.000 1.357 122 I CB -0.548 37.297 38.000 -0.259 0.000 1.051 122 I HN 0.161 nan 8.210 nan 0.000 0.409 123 Y N 0.407 120.668 120.300 -0.065 0.000 2.465 123 Y HA -0.186 4.364 4.550 0.000 0.000 0.289 123 Y C 2.755 178.610 175.900 -0.074 0.000 1.150 123 Y CA 0.836 58.880 58.100 -0.094 0.000 1.293 123 Y CB -1.897 36.504 38.460 -0.099 0.000 0.977 123 Y HN 0.129 nan 8.280 nan 0.000 0.556 124 T N -0.881 113.695 114.554 0.037 0.000 2.985 124 T HA -0.129 4.221 4.350 0.000 0.000 0.266 124 T C 1.850 176.516 174.700 -0.055 0.000 1.076 124 T CA 1.282 63.376 62.100 -0.010 0.000 1.135 124 T CB 0.046 68.903 68.868 -0.018 0.000 0.890 124 T HN 0.428 nan 8.240 nan 0.000 0.480 125 Q N -0.327 119.452 119.800 -0.035 0.000 2.423 125 Q HA 0.188 4.528 4.340 0.000 0.000 0.231 125 Q C 0.388 176.392 176.000 0.007 0.000 0.894 125 Q CA 0.004 55.785 55.803 -0.037 0.000 0.938 125 Q CB 0.617 29.344 28.738 -0.018 0.000 1.079 125 Q HN 0.220 nan 8.270 nan 0.000 0.552 126 R N 0.028 120.555 120.500 0.045 0.000 2.254 126 R HA 0.326 4.666 4.340 0.000 0.000 0.318 126 R C 0.494 176.854 176.300 0.099 0.000 1.031 126 R CA 0.274 56.438 56.100 0.108 0.000 0.905 126 R CB 1.347 31.750 30.300 0.172 0.000 1.050 126 R HN 0.184 nan 8.270 nan 0.000 0.456 127 A N 3.619 126.520 122.820 0.134 0.000 1.933 127 A HA -0.215 4.105 4.320 0.000 0.000 0.218 127 A C 1.738 179.406 177.584 0.141 0.000 1.175 127 A CA 1.242 53.346 52.037 0.112 0.000 0.628 127 A CB -0.537 18.521 19.000 0.098 0.000 0.814 127 A HN 0.914 nan 8.150 nan 0.000 0.444 128 Y N -2.884 117.423 120.300 0.011 0.000 2.519 128 Y HA 0.379 4.929 4.550 0.000 0.000 0.287 128 Y C 0.630 176.524 175.900 -0.011 0.000 1.128 128 Y CA -0.312 57.788 58.100 -0.001 0.000 1.282 128 Y CB -0.025 38.433 38.460 -0.003 0.000 1.027 128 Y HN 0.045 nan 8.280 nan 0.000 0.551 129 M N 3.575 122.837 119.600 -0.563 0.000 2.157 129 M HA 0.273 4.753 4.480 0.000 0.000 0.354 129 M C -0.142 176.007 176.300 -0.251 0.000 1.170 129 M CA -0.570 54.408 55.300 -0.538 0.000 1.060 129 M CB 1.298 33.629 32.600 -0.449 0.000 1.615 129 M HN 0.407 nan 8.290 nan 0.000 0.460 130 R N 3.479 123.820 120.500 -0.264 0.000 2.457 130 R HA 0.717 5.057 4.340 0.000 0.000 0.284 130 R C -2.734 173.463 176.300 -0.172 0.000 1.024 130 R CA -1.392 54.619 56.100 -0.149 0.000 1.025 130 R CB 0.001 30.234 30.300 -0.113 0.000 1.063 130 R HN 0.258 nan 8.270 nan 0.000 0.493 131 P HA 0.046 nan 4.420 nan 0.000 0.272 131 P C -0.783 176.486 177.300 -0.052 0.000 1.240 131 P CA -0.313 62.803 63.100 0.027 0.000 0.791 131 P CB 0.523 32.254 31.700 0.051 0.000 0.978 132 L N 0.953 122.164 121.223 -0.019 0.000 2.292 132 L HA 0.380 4.720 4.340 0.000 0.000 0.284 132 L C 1.425 178.268 176.870 -0.044 0.000 1.065 132 L CA -0.346 54.464 54.840 -0.049 0.000 0.806 132 L CB 0.774 42.818 42.059 -0.025 0.000 1.175 132 L HN 0.500 nan 8.230 nan 0.000 0.431 133 G N 3.663 112.441 108.800 -0.037 0.000 3.401 133 G HA2 0.393 4.353 3.960 0.000 0.000 0.251 133 G HA3 0.393 4.353 3.960 0.000 0.000 0.251 133 G C -0.183 174.693 174.900 -0.040 0.000 0.960 133 G CA -0.006 45.073 45.100 -0.036 0.000 1.900 133 G HN 0.404 nan 8.290 nan 0.000 0.645 134 V N -1.826 118.047 119.914 -0.068 0.000 3.147 134 V HA 0.713 4.833 4.120 0.000 0.000 0.306 134 V C -0.727 175.321 176.094 -0.077 0.000 1.209 134 V CA -1.566 60.706 62.300 -0.048 0.000 1.023 134 V CB 2.118 33.933 31.823 -0.012 0.000 1.059 134 V HN 0.099 nan 8.190 nan 0.000 0.435 135 I N 2.798 123.340 120.570 -0.046 0.000 2.436 135 I HA 0.528 4.698 4.170 0.000 0.000 0.289 135 I C -0.939 175.156 176.117 -0.036 0.000 1.010 135 I CA -0.617 60.667 61.300 -0.025 0.000 1.098 135 I CB 1.970 39.975 38.000 0.007 0.000 1.266 135 I HN 0.485 nan 8.210 nan 0.000 0.434 136 L N 5.687 126.888 121.223 -0.037 0.000 2.313 136 L HA 0.507 4.847 4.340 0.000 0.000 0.283 136 L C -0.316 176.414 176.870 -0.233 0.000 1.013 136 L CA -0.448 54.269 54.840 -0.206 0.000 0.816 136 L CB 1.665 43.575 42.059 -0.248 0.000 1.236 136 L HN 0.498 nan 8.230 nan 0.000 0.419 137 T N 3.106 117.463 114.554 -0.329 0.000 2.788 137 T HA 0.519 4.869 4.350 0.000 0.000 0.296 137 T C -0.473 174.032 174.700 -0.326 0.000 1.009 137 T CA -0.234 61.752 62.100 -0.191 0.000 0.949 137 T CB 0.157 68.955 68.868 -0.117 0.000 0.946 137 T HN 0.096 nan 8.240 nan 0.000 0.453 138 F N 3.026 123.006 119.950 0.051 0.000 2.404 138 F HA 0.633 5.160 4.527 0.000 0.000 0.339 138 F C 0.506 176.325 175.800 0.032 0.000 1.105 138 F CA -0.854 57.150 58.000 0.008 0.000 1.087 138 F CB 1.341 40.353 39.000 0.020 0.000 1.143 138 F HN 0.309 nan 8.300 nan 0.000 0.491 139 V N 0.016 119.988 119.914 0.097 0.000 3.007 139 V HA 0.980 5.100 4.120 0.000 0.000 0.311 139 V C -0.641 175.472 176.094 0.032 0.000 1.120 139 V CA -0.599 61.745 62.300 0.073 0.000 0.980 139 V CB 1.458 33.302 31.823 0.035 0.000 1.033 139 V HN 0.980 nan 8.190 nan 0.000 0.429 140 S N 1.283 117.033 115.700 0.083 0.000 2.654 140 S HA 0.620 5.091 4.470 0.000 0.000 0.267 140 S C -1.416 173.239 174.600 0.092 0.000 1.151 140 S CA -0.169 58.079 58.200 0.081 0.000 0.873 140 S CB 1.321 64.553 63.200 0.053 0.000 1.181 140 S HN 1.767 nan 8.310 nan 0.000 0.489 141 V N 1.965 121.930 119.914 0.086 0.000 2.315 141 V HA 0.415 4.535 4.120 0.000 0.000 0.265 141 V C -0.331 175.807 176.094 0.072 0.000 1.019 141 V CA -0.375 61.973 62.300 0.081 0.000 0.824 141 V CB 0.039 31.911 31.823 0.081 0.000 1.072 141 V HN 0.926 nan 8.190 nan 0.000 0.448 142 D N 2.524 122.966 120.400 0.071 0.000 2.472 142 D HA -0.036 4.604 4.640 0.000 0.000 0.237 142 D C 1.423 177.755 176.300 0.054 0.000 1.141 142 D CA 0.192 54.225 54.000 0.056 0.000 0.875 142 D CB 0.946 41.777 40.800 0.053 0.000 1.192 142 D HN 0.782 nan 8.370 nan 0.000 0.450 143 E N 3.842 124.074 120.200 0.052 0.000 2.428 143 E HA -0.086 4.264 4.350 0.000 0.000 0.199 143 E C 1.375 177.995 176.600 0.034 0.000 1.172 143 E CA 0.004 56.433 56.400 0.047 0.000 0.941 143 E CB -0.494 29.237 29.700 0.053 0.000 1.001 143 E HN 0.597 nan 8.360 nan 0.000 0.501 144 L N 0.597 121.846 121.223 0.044 0.000 2.768 144 L HA -0.365 3.975 4.340 0.000 0.000 0.223 144 L C 1.392 178.302 176.870 0.066 0.000 1.186 144 L CA 1.217 56.093 54.840 0.060 0.000 0.804 144 L CB -2.081 40.031 42.059 0.089 0.000 0.915 144 L HN 0.652 nan 8.230 nan 0.000 0.451 145 G N -1.178 107.658 108.800 0.061 0.000 2.645 145 G HA2 -0.256 3.705 3.960 0.000 0.000 0.239 145 G HA3 -0.256 3.705 3.960 0.000 0.000 0.239 145 G C -2.422 172.523 174.900 0.074 0.000 1.331 145 G CA -0.529 44.607 45.100 0.061 0.000 0.890 145 G HN 0.170 nan 8.290 nan 0.000 0.572 146 P HA 0.320 nan 4.420 nan 0.000 0.261 146 P C -0.332 177.020 177.300 0.086 0.000 1.173 146 P CA 0.837 63.978 63.100 0.069 0.000 0.760 146 P CB 0.642 32.370 31.700 0.047 0.000 0.783 147 S N 2.858 118.627 115.700 0.114 0.000 2.541 147 S HA 0.644 5.114 4.470 0.000 0.000 0.280 147 S C -0.527 174.165 174.600 0.154 0.000 1.112 147 S CA -0.551 57.751 58.200 0.170 0.000 0.925 147 S CB 1.069 64.473 63.200 0.340 0.000 1.067 147 S HN 0.231 nan 8.310 nan 0.000 0.479 148 I N 2.804 123.394 120.570 0.034 0.000 2.468 148 I HA 0.435 4.605 4.170 0.000 0.000 0.285 148 I C -1.738 174.319 176.117 -0.100 0.000 1.039 148 I CA -0.545 60.784 61.300 0.049 0.000 1.074 148 I CB 1.427 39.443 38.000 0.027 0.000 1.228 148 I HN 0.583 nan 8.210 nan 0.000 0.436 149 Y N 4.909 125.370 120.300 0.268 0.000 2.373 149 Y HA 0.491 5.041 4.550 0.000 0.000 0.336 149 Y C -0.267 175.877 175.900 0.407 0.000 0.979 149 Y CA -0.744 57.563 58.100 0.345 0.000 1.080 149 Y CB 2.362 41.003 38.460 0.301 0.000 1.190 149 Y HN 0.403 nan 8.280 nan 0.000 0.446 150 K N 1.925 122.649 120.400 0.540 0.000 2.324 150 K HA 0.708 5.028 4.320 0.000 0.000 0.253 150 K C -0.895 175.971 176.600 0.444 0.000 0.932 150 K CA -0.561 55.972 56.287 0.410 0.000 0.799 150 K CB 1.550 34.191 32.500 0.235 0.000 1.154 150 K HN 0.739 nan 8.250 nan 0.000 0.425 151 T N -0.123 114.647 114.554 0.359 0.000 2.908 151 T HA 0.576 4.926 4.350 0.000 0.000 0.290 151 T C -0.853 173.979 174.700 0.220 0.000 1.034 151 T CA -0.771 61.520 62.100 0.319 0.000 1.010 151 T CB 1.535 70.563 68.868 0.267 0.000 1.068 151 T HN 0.655 nan 8.240 nan 0.000 0.481 152 D N 0.354 120.880 120.400 0.210 0.000 2.566 152 D HA 0.511 5.151 4.640 0.000 0.000 0.254 152 D C -2.404 173.843 176.300 -0.089 0.000 1.090 152 D CA -2.262 51.757 54.000 0.030 0.000 1.034 152 D CB 0.514 41.406 40.800 0.153 0.000 1.434 152 D HN 0.230 nan 8.370 nan 0.000 0.509 153 P HA -0.003 nan 4.420 nan 0.000 0.229 153 P C 0.660 177.931 177.300 -0.049 0.000 1.150 153 P CA 1.416 64.357 63.100 -0.266 0.000 0.765 153 P CB 0.062 31.468 31.700 -0.490 0.000 0.783 154 A N -1.258 121.616 122.820 0.090 0.000 2.238 154 A HA 0.478 4.798 4.320 0.000 0.000 0.210 154 A C 1.722 179.413 177.584 0.179 0.000 1.179 154 A CA 0.723 52.897 52.037 0.229 0.000 0.827 154 A CB -0.857 18.387 19.000 0.406 0.000 0.856 154 A HN 0.229 nan 8.150 nan 0.000 0.488 155 G N -2.088 106.803 108.800 0.152 0.000 2.157 155 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 155 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 155 G C 0.060 175.091 174.900 0.218 0.000 0.979 155 G CA 0.354 45.523 45.100 0.115 0.000 0.650 155 G HN 0.881 nan 8.290 nan 0.000 0.529 156 Y N 0.814 121.221 120.300 0.178 0.000 2.307 156 Y HA 0.635 5.185 4.550 0.000 0.000 0.324 156 Y C 0.093 176.189 175.900 0.326 0.000 1.238 156 Y CA -0.353 57.881 58.100 0.224 0.000 1.280 156 Y CB 0.768 39.348 38.460 0.199 0.000 1.248 156 Y HN 0.879 nan 8.280 nan 0.000 0.508 157 Y N 3.272 123.146 120.300 -0.709 0.000 2.620 157 Y HA 0.636 5.186 4.550 0.000 0.000 0.331 157 Y C -2.328 173.230 175.900 -0.570 0.000 1.173 157 Y CA -1.383 56.486 58.100 -0.385 0.000 1.076 157 Y CB 0.580 38.996 38.460 -0.073 0.000 1.336 157 Y HN 0.750 nan 8.280 nan 0.000 0.459 158 V N 1.246 120.838 119.914 -0.536 0.000 3.282 158 V HA 0.874 4.994 4.120 0.000 0.000 0.295 158 V C -0.597 175.242 176.094 -0.425 0.000 1.451 158 V CA -0.174 61.732 62.300 -0.656 0.000 1.062 158 V CB 2.080 33.525 31.823 -0.629 0.000 1.128 158 V HN 1.575 nan 8.190 nan 0.000 0.456 159 G N 1.313 109.770 108.800 -0.572 0.000 2.425 159 G HA2 0.662 4.622 3.960 0.000 0.000 0.302 159 G HA3 0.662 4.622 3.960 0.000 0.000 0.302 159 G C -1.817 172.687 174.900 -0.661 0.000 1.159 159 G CA -0.207 44.355 45.100 -0.897 0.000 0.865 159 G HN 0.629 nan 8.290 nan 0.000 0.515 160 Y N -0.717 119.365 120.300 -0.362 0.000 2.576 160 Y HA 0.387 4.937 4.550 0.000 0.000 0.346 160 Y C 1.298 177.115 175.900 -0.139 0.000 1.018 160 Y CA -1.022 56.974 58.100 -0.175 0.000 1.050 160 Y CB 2.604 41.003 38.460 -0.102 0.000 1.280 160 Y HN 0.500 nan 8.280 nan 0.000 0.474 161 K N 1.208 121.666 120.400 0.095 0.000 2.116 161 K HA 0.441 4.761 4.320 0.000 0.000 0.203 161 K C 0.010 176.633 176.600 0.038 0.000 1.052 161 K CA 1.066 57.376 56.287 0.038 0.000 0.952 161 K CB 0.304 32.826 32.500 0.036 0.000 0.729 161 K HN 0.609 nan 8.250 nan 0.000 0.446 162 A N -0.003 122.862 122.820 0.076 0.000 2.586 162 A HA 0.558 4.878 4.320 0.000 0.000 0.291 162 A C -1.140 176.434 177.584 -0.018 0.000 1.062 162 A CA -0.575 51.474 52.037 0.019 0.000 0.666 162 A CB 1.833 20.837 19.000 0.006 0.000 1.281 162 A HN -0.068 nan 8.150 nan 0.000 0.421 163 T N -1.195 113.289 114.554 -0.118 0.000 2.786 163 T HA 0.793 5.143 4.350 0.000 0.000 0.316 163 T C -1.504 173.095 174.700 -0.168 0.000 1.503 163 T CA 0.445 62.388 62.100 -0.261 0.000 1.019 163 T CB 1.441 69.852 68.868 -0.761 0.000 1.415 163 T HN 2.421 nan 8.240 nan 0.000 0.496 164 A N 1.481 124.210 122.820 -0.152 0.000 2.539 164 A HA 0.883 5.203 4.320 0.000 0.000 0.296 164 A C -0.818 176.722 177.584 -0.073 0.000 1.073 164 A CA -0.601 51.387 52.037 -0.082 0.000 0.700 164 A CB 2.030 21.012 19.000 -0.029 0.000 1.296 164 A HN 0.813 nan 8.150 nan 0.000 0.405 165 T N -0.045 114.479 114.554 -0.050 0.000 2.956 165 T HA 0.835 5.185 4.350 0.000 0.000 0.312 165 T C -0.044 174.645 174.700 -0.019 0.000 1.151 165 T CA 0.155 62.239 62.100 -0.027 0.000 1.024 165 T CB 1.746 70.593 68.868 -0.034 0.000 1.140 165 T HN 2.454 nan 8.240 nan 0.000 0.473 166 G N 2.577 111.378 108.800 0.001 0.000 2.359 166 G HA2 0.186 4.146 3.960 0.000 0.000 0.303 166 G HA3 0.186 4.146 3.960 0.000 0.000 0.303 166 G C -2.711 172.196 174.900 0.012 0.000 1.293 166 G CA -0.706 44.392 45.100 -0.005 0.000 0.964 166 G HN 0.473 nan 8.290 nan 0.000 0.531 167 P HA -0.001 nan 4.420 nan 0.000 0.216 167 P C 1.092 178.403 177.300 0.017 0.000 1.153 167 P CA 1.525 64.634 63.100 0.015 0.000 0.858 167 P CB 0.088 31.794 31.700 0.008 0.000 0.789 168 K N -0.213 120.197 120.400 0.016 0.000 2.675 168 K HA 0.076 4.396 4.320 0.000 0.000 0.213 168 K C 1.591 178.204 176.600 0.021 0.000 1.074 168 K CA -0.169 56.130 56.287 0.020 0.000 1.172 168 K CB 0.036 32.551 32.500 0.024 0.000 0.927 168 K HN 0.099 nan 8.250 nan 0.000 0.471 169 Q N 1.578 121.389 119.800 0.019 0.000 2.112 169 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 169 Q C 1.824 177.837 176.000 0.021 0.000 0.987 169 Q CA 1.925 57.737 55.803 0.016 0.000 0.858 169 Q CB 0.221 28.970 28.738 0.019 0.000 0.905 169 Q HN 0.328 nan 8.270 nan 0.000 0.420 170 Q N 0.670 120.484 119.800 0.024 0.000 2.096 170 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 170 Q C 1.699 177.717 176.000 0.029 0.000 0.982 170 Q CA 2.327 58.145 55.803 0.026 0.000 0.850 170 Q CB -0.112 28.639 28.738 0.022 0.000 0.901 170 Q HN 0.438 nan 8.270 nan 0.000 0.422 171 E N -0.033 120.184 120.200 0.028 0.000 2.051 171 E HA -0.128 4.223 4.350 0.000 0.000 0.192 171 E C 1.962 178.587 176.600 0.041 0.000 0.991 171 E CA 1.604 58.023 56.400 0.031 0.000 0.799 171 E CB -0.301 29.414 29.700 0.026 0.000 0.748 171 E HN 0.480 nan 8.360 nan 0.000 0.449 172 I N 0.653 121.247 120.570 0.041 0.000 2.226 172 I HA -0.281 3.889 4.170 0.000 0.000 0.245 172 I C 2.087 178.235 176.117 0.051 0.000 1.100 172 I CA 1.321 62.650 61.300 0.048 0.000 1.374 172 I CB -0.627 37.396 38.000 0.038 0.000 1.057 172 I HN 0.120 nan 8.210 nan 0.000 0.413 173 T N 0.410 114.989 114.554 0.041 0.000 2.643 173 T HA -0.178 4.172 4.350 0.000 0.000 0.264 173 T C 2.024 176.761 174.700 0.062 0.000 1.045 173 T CA 2.345 64.473 62.100 0.046 0.000 1.155 173 T CB -0.665 68.228 68.868 0.042 0.000 0.863 173 T HN 0.550 nan 8.240 nan 0.000 0.420 174 T N 1.708 116.297 114.554 0.057 0.000 2.803 174 T HA -0.182 4.169 4.350 0.000 0.000 0.269 174 T C 1.888 176.637 174.700 0.081 0.000 1.052 174 T CA 1.344 63.481 62.100 0.062 0.000 1.136 174 T CB -0.579 68.318 68.868 0.048 0.000 0.864 174 T HN 0.338 nan 8.240 nan 0.000 0.467 175 N N 1.784 120.537 118.700 0.088 0.000 2.043 175 N HA -0.090 4.650 4.740 0.000 0.000 0.193 175 N C 1.979 177.592 175.510 0.171 0.000 1.037 175 N CA 1.569 54.694 53.050 0.126 0.000 0.851 175 N CB -0.426 38.136 38.487 0.125 0.000 1.027 175 N HN 0.463 nan 8.380 nan 0.000 0.422 176 L N 0.999 122.303 121.223 0.136 0.000 2.042 176 L HA -0.135 4.205 4.340 0.000 0.000 0.210 176 L C 2.473 179.436 176.870 0.155 0.000 1.076 176 L CA 1.226 56.144 54.840 0.130 0.000 0.749 176 L CB -0.492 41.615 42.059 0.079 0.000 0.893 176 L HN 0.247 nan 8.230 nan 0.000 0.432 177 E N 0.292 120.563 120.200 0.118 0.000 2.058 177 E HA -0.246 4.104 4.350 0.000 0.000 0.194 177 E C 1.902 178.568 176.600 0.111 0.000 0.997 177 E CA 1.717 58.178 56.400 0.103 0.000 0.801 177 E CB -0.265 29.481 29.700 0.078 0.000 0.746 177 E HN 0.586 nan 8.360 nan 0.000 0.450 178 N N -0.008 118.764 118.700 0.119 0.000 2.043 178 N HA -0.166 4.574 4.740 0.000 0.000 0.193 178 N C 1.288 176.875 175.510 0.129 0.000 1.037 178 N CA 0.442 53.558 53.050 0.109 0.000 0.851 178 N CB -0.308 38.247 38.487 0.112 0.000 1.027 178 N HN 0.205 nan 8.380 nan 0.000 0.422 187 E N 2.242 122.071 120.200 -0.618 0.000 2.097 187 E HA -0.172 4.178 4.350 0.000 0.000 0.196 187 E C 1.996 178.535 176.600 -0.102 0.000 1.000 187 E CA 2.209 58.293 56.400 -0.527 0.000 0.804 187 E CB -0.108 29.157 29.700 -0.725 0.000 0.740 187 E HN -0.064 nan 8.360 nan 0.000 0.454 188 K N 0.122 120.475 120.400 -0.079 0.000 2.103 188 K HA -0.010 4.310 4.320 0.000 0.000 0.204 188 K C 2.083 178.754 176.600 0.118 0.000 1.052 188 K CA 0.559 56.861 56.287 0.024 0.000 0.945 188 K CB -0.353 32.155 32.500 0.012 0.000 0.722 188 K HN 0.084 nan 8.250 nan 0.000 0.443 189 V N 0.915 120.905 119.914 0.127 0.000 2.515 189 V HA -0.161 3.959 4.120 0.000 0.000 0.250 189 V C 2.391 178.615 176.094 0.216 0.000 1.058 189 V CA 1.086 63.474 62.300 0.147 0.000 1.064 189 V CB -0.259 31.630 31.823 0.108 0.000 0.675 189 V HN -0.052 nan 8.190 nan 0.000 0.461 190 V N -0.088 119.963 119.914 0.228 0.000 2.358 190 V HA -0.250 3.870 4.120 0.000 0.000 0.246 190 V C 2.376 178.575 176.094 0.175 0.000 1.047 190 V CA 1.982 64.410 62.300 0.213 0.000 1.035 190 V CB -0.573 31.419 31.823 0.282 0.000 0.658 190 V HN 0.602 nan 8.190 nan 0.000 0.452 191 E N -0.571 119.725 120.200 0.160 0.000 2.106 191 E HA -0.217 4.133 4.350 0.000 0.000 0.192 191 E C 1.984 178.677 176.600 0.154 0.000 0.984 191 E CA 1.450 57.925 56.400 0.126 0.000 0.806 191 E CB -0.232 29.524 29.700 0.092 0.000 0.750 191 E HN 0.631 nan 8.360 nan 0.000 0.458 192 F N 1.634 121.629 119.950 0.075 0.000 2.069 192 F HA -0.220 4.307 4.527 0.000 0.000 0.298 192 F C 2.143 178.019 175.800 0.127 0.000 1.113 192 F CA 1.559 59.622 58.000 0.105 0.000 1.214 192 F CB -0.560 38.454 39.000 0.024 0.000 0.978 192 F HN -0.033 nan 8.300 nan 0.000 0.474 193 A N 1.273 124.307 122.820 0.356 0.000 1.859 193 A HA -0.215 4.105 4.320 0.000 0.000 0.217 193 A C 2.350 179.978 177.584 0.073 0.000 1.198 193 A CA 2.390 54.554 52.037 0.211 0.000 0.629 193 A CB -1.441 17.664 19.000 0.175 0.000 0.830 193 A HN 0.529 nan 8.150 nan 0.000 0.446 194 I N -0.625 119.985 120.570 0.067 0.000 2.208 194 I HA -0.257 3.913 4.170 0.000 0.000 0.245 194 I C 2.634 178.795 176.117 0.072 0.000 1.097 194 I CA 1.804 63.137 61.300 0.055 0.000 1.363 194 I CB -0.938 37.098 38.000 0.060 0.000 1.051 194 I HN 0.296 nan 8.210 nan 0.000 0.413 195 T N -0.467 114.090 114.554 0.005 0.000 2.622 195 T HA -0.230 4.120 4.350 0.000 0.000 0.266 195 T C 1.842 176.447 174.700 -0.158 0.000 1.047 195 T CA 1.489 63.539 62.100 -0.084 0.000 1.159 195 T CB -0.480 68.289 68.868 -0.165 0.000 0.863 195 T HN 0.412 nan 8.240 nan 0.000 0.422 196 H N 0.018 118.924 119.070 -0.273 0.000 2.457 196 H HA 0.028 4.584 4.556 0.000 0.000 0.294 196 H C 2.306 177.591 175.328 -0.070 0.000 1.064 196 H CA 1.461 57.374 56.048 -0.226 0.000 1.330 196 H CB -0.204 29.329 29.762 -0.383 0.000 1.395 196 H HN 0.319 nan 8.280 nan 0.000 0.541 197 M N 0.690 120.349 119.600 0.097 0.000 2.132 197 M HA -0.093 4.387 4.480 0.000 0.000 0.263 197 M C 1.964 178.386 176.300 0.204 0.000 1.065 197 M CA 1.392 56.782 55.300 0.150 0.000 1.122 197 M CB -0.159 32.527 32.600 0.143 0.000 1.365 197 M HN 0.082 nan 8.290 nan 0.000 0.411 198 I N 0.226 120.908 120.570 0.187 0.000 2.202 198 I HA -0.277 3.893 4.170 0.000 0.000 0.242 198 I C 1.761 177.853 176.117 -0.040 0.000 1.091 198 I CA 1.234 62.565 61.300 0.051 0.000 1.368 198 I CB -0.795 37.208 38.000 0.006 0.000 1.058 198 I HN 0.291 nan 8.210 nan 0.000 0.410 199 D N 1.335 121.695 120.400 -0.067 0.000 2.092 199 D HA -0.186 4.454 4.640 0.000 0.000 0.193 199 D C 2.248 178.524 176.300 -0.040 0.000 0.994 199 D CA 1.763 55.710 54.000 -0.088 0.000 0.828 199 D CB -0.369 40.333 40.800 -0.163 0.000 0.963 199 D HN 0.339 nan 8.370 nan 0.000 0.450 200 A N 0.510 123.329 122.820 -0.003 0.000 1.908 200 A HA -0.108 4.212 4.320 0.000 0.000 0.218 200 A C 2.276 179.870 177.584 0.017 0.000 1.181 200 A CA 1.062 53.112 52.037 0.022 0.000 0.627 200 A CB -0.686 18.345 19.000 0.052 0.000 0.818 200 A HN 0.251 nan 8.150 nan 0.000 0.445 201 L N -1.135 120.102 121.223 0.024 0.000 2.558 201 L HA 0.197 4.537 4.340 0.000 0.000 0.225 201 L C 1.540 178.385 176.870 -0.042 0.000 1.128 201 L CA 0.368 55.215 54.840 0.011 0.000 0.868 201 L CB -0.426 41.669 42.059 0.061 0.000 1.006 201 L HN 0.566 nan 8.230 nan 0.000 0.454 202 G N 1.421 110.184 108.800 -0.061 0.000 2.305 202 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 202 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 202 G C 0.072 174.887 174.900 -0.142 0.000 1.036 202 G CA 0.650 45.698 45.100 -0.086 0.000 0.887 202 G HN 0.339 nan 8.290 nan 0.000 0.505 203 T N -0.918 113.496 114.554 -0.234 0.000 2.909 203 T HA 0.578 4.928 4.350 0.000 0.000 0.299 203 T C -0.508 173.813 174.700 -0.631 0.000 1.073 203 T CA -0.668 61.194 62.100 -0.397 0.000 0.999 203 T CB 2.487 71.077 68.868 -0.463 0.000 1.098 203 T HN 0.270 nan 8.240 nan 0.000 0.477 204 E N 0.750 120.632 120.200 -0.529 0.000 2.248 204 E HA 0.691 5.041 4.350 0.000 0.000 0.272 204 E C -1.465 174.777 176.600 -0.597 0.000 1.008 204 E CA -0.496 55.642 56.400 -0.436 0.000 0.856 204 E CB 0.667 30.248 29.700 -0.198 0.000 1.120 204 E HN 0.459 nan 8.360 nan 0.000 0.397 205 F N 0.742 120.685 119.950 -0.011 0.000 2.577 205 F HA 0.441 4.968 4.527 0.000 0.000 0.318 205 F C 0.449 176.248 175.800 -0.001 0.000 1.065 205 F CA -0.888 57.108 58.000 -0.005 0.000 0.929 205 F CB 1.919 40.917 39.000 -0.003 0.000 1.237 205 F HN 0.464 nan 8.300 nan 0.000 0.468 206 S N 0.605 116.434 115.700 0.214 0.000 2.758 206 S HA 0.346 4.816 4.470 0.000 0.000 0.292 206 S C 0.745 175.408 174.600 0.106 0.000 1.131 206 S CA -0.702 57.569 58.200 0.117 0.000 0.997 206 S CB 1.457 64.704 63.200 0.078 0.000 1.111 206 S HN 0.797 nan 8.310 nan 0.000 0.552 207 K N 0.253 120.693 120.400 0.066 0.000 2.362 207 K HA 0.029 4.350 4.320 0.000 0.000 0.200 207 K C 0.414 177.034 176.600 0.033 0.000 1.046 207 K CA 1.011 57.325 56.287 0.046 0.000 0.952 207 K CB -0.488 32.034 32.500 0.037 0.000 0.753 207 K HN 0.454 nan 8.250 nan 0.000 0.466 208 N N 1.011 119.736 118.700 0.041 0.000 2.236 208 N HA -0.003 4.737 4.740 0.000 0.000 0.196 208 N C -0.093 175.439 175.510 0.035 0.000 1.114 208 N CA 0.300 53.369 53.050 0.030 0.000 0.859 208 N CB 0.670 39.175 38.487 0.030 0.000 0.982 208 N HN 0.244 nan 8.380 nan 0.000 0.493 209 D N 0.301 120.735 120.400 0.057 0.000 2.339 209 D HA 0.203 4.843 4.640 0.000 0.000 0.217 209 D C 0.500 176.761 176.300 -0.064 0.000 1.050 209 D CA 0.310 54.357 54.000 0.078 0.000 0.856 209 D CB 1.136 42.100 40.800 0.273 0.000 0.922 209 D HN 0.187 nan 8.370 nan 0.000 0.518 210 L N -0.145 121.017 121.223 -0.101 0.000 2.327 210 L HA 0.510 4.850 4.340 0.000 0.000 0.258 210 L C -0.426 176.385 176.870 -0.098 0.000 1.024 210 L CA -0.894 53.835 54.840 -0.185 0.000 0.825 210 L CB 2.868 44.773 42.059 -0.256 0.000 1.386 210 L HN -0.276 nan 8.230 nan 0.000 0.417 211 E N 0.554 120.692 120.200 -0.104 0.000 2.275 211 E HA 0.627 4.977 4.350 0.000 0.000 0.270 211 E C -1.989 174.567 176.600 -0.074 0.000 0.882 211 E CA -0.503 55.857 56.400 -0.067 0.000 0.758 211 E CB 2.510 32.182 29.700 -0.046 0.000 1.195 211 E HN 0.282 nan 8.360 nan 0.000 0.419 212 V N 2.598 122.470 119.914 -0.069 0.000 2.709 212 V HA 0.817 4.938 4.120 0.000 0.000 0.308 212 V C 0.145 176.150 176.094 -0.149 0.000 1.062 212 V CA -0.534 61.717 62.300 -0.081 0.000 0.901 212 V CB 1.974 33.767 31.823 -0.050 0.000 1.003 212 V HN 0.741 nan 8.190 nan 0.000 0.425 213 G N 2.065 110.763 108.800 -0.169 0.000 2.524 213 G HA2 0.730 4.691 3.960 0.000 0.000 0.310 213 G HA3 0.730 4.691 3.960 0.000 0.000 0.310 213 G C -1.575 173.041 174.900 -0.474 0.000 1.279 213 G CA -0.637 44.248 45.100 -0.357 0.000 0.974 213 G HN 0.621 nan 8.290 nan 0.000 0.484 214 V N 0.232 119.513 119.914 -1.055 0.000 2.760 214 V HA 0.803 4.923 4.120 0.000 0.000 0.309 214 V C -0.011 175.516 176.094 -0.945 0.000 1.077 214 V CA -0.918 60.788 62.300 -0.990 0.000 0.910 214 V CB 1.626 32.549 31.823 -1.501 0.000 1.008 214 V HN 1.228 nan 8.190 nan 0.000 0.424 215 A N 2.852 125.498 122.820 -0.290 0.000 2.318 215 A HA 0.938 5.258 4.320 0.000 0.000 0.317 215 A C 0.021 177.595 177.584 -0.017 0.000 1.159 215 A CA -0.185 51.845 52.037 -0.011 0.000 0.799 215 A CB 1.428 20.552 19.000 0.207 0.000 1.194 215 A HN 1.064 nan 8.150 nan 0.000 0.479 216 T N -0.808 113.774 114.554 0.047 0.000 2.858 216 T HA 0.634 4.985 4.350 0.000 0.000 0.285 216 T C -0.099 174.667 174.700 0.110 0.000 1.052 216 T CA -0.931 61.227 62.100 0.098 0.000 1.009 216 T CB 0.815 69.772 68.868 0.150 0.000 1.241 216 T HN 0.602 nan 8.240 nan 0.000 0.542 217 K N 1.682 122.145 120.400 0.105 0.000 2.466 217 K HA 0.144 4.464 4.320 0.000 0.000 0.278 217 K C -0.044 176.613 176.600 0.095 0.000 1.048 217 K CA 0.720 57.062 56.287 0.092 0.000 1.088 217 K CB -1.136 31.413 32.500 0.082 0.000 0.884 217 K HN 0.707 nan 8.250 nan 0.000 0.478 221 F N 6.352 126.355 119.950 0.088 0.000 2.469 221 F HA 0.764 5.291 4.527 0.000 0.000 0.332 221 F C -1.356 174.472 175.800 0.046 0.000 1.103 221 F CA -0.458 57.518 58.000 -0.040 0.000 0.979 221 F CB 0.846 39.815 39.000 -0.052 0.000 1.137 221 F HN 0.433 nan 8.300 nan 0.000 0.463 222 F N 1.544 120.862 119.950 -1.052 0.000 2.711 222 F HA 0.760 5.287 4.527 0.000 0.000 0.313 222 F C -1.224 174.021 175.800 -0.924 0.000 1.141 222 F CA -0.925 56.617 58.000 -0.763 0.000 0.941 222 F CB 1.209 39.952 39.000 -0.429 0.000 1.349 222 F HN 0.527 nan 8.300 nan 0.000 0.464 223 T N 0.217 114.553 114.554 -0.364 0.000 2.856 223 T HA 0.724 5.074 4.350 0.000 0.000 0.283 223 T C -0.577 174.084 174.700 -0.065 0.000 1.008 223 T CA -0.866 61.050 62.100 -0.306 0.000 0.997 223 T CB 1.483 70.239 68.868 -0.186 0.000 0.992 223 T HN 0.821 nan 8.240 nan 0.000 0.454 224 L N 2.632 123.816 121.223 -0.065 0.000 2.453 224 L HA 0.472 4.812 4.340 0.000 0.000 0.261 224 L C 1.261 178.143 176.870 0.020 0.000 1.179 224 L CA -0.903 53.959 54.840 0.036 0.000 0.813 224 L CB 0.825 42.926 42.059 0.070 0.000 1.110 224 L HN 0.985 nan 8.230 nan 0.000 0.466 225 S N 0.683 116.408 115.700 0.040 0.000 2.707 225 S HA 0.446 4.917 4.470 0.000 0.000 0.276 225 S C 0.974 175.590 174.600 0.027 0.000 1.179 225 S CA -0.194 58.020 58.200 0.023 0.000 0.992 225 S CB 1.538 64.752 63.200 0.024 0.000 1.030 225 S HN 0.675 nan 8.310 nan 0.000 0.554 226 A N 0.546 123.377 122.820 0.018 0.000 1.940 226 A HA -0.081 4.239 4.320 0.000 0.000 0.219 226 A C 2.110 179.713 177.584 0.031 0.000 1.176 226 A CA 1.462 53.511 52.037 0.021 0.000 0.631 226 A CB -0.943 18.067 19.000 0.016 0.000 0.814 226 A HN 0.813 nan 8.150 nan 0.000 0.446 227 E N 0.414 120.633 120.200 0.032 0.000 2.072 227 E HA -0.137 4.213 4.350 0.000 0.000 0.191 227 E C 1.748 178.379 176.600 0.052 0.000 0.985 227 E CA 1.271 57.693 56.400 0.036 0.000 0.801 227 E CB -0.723 28.994 29.700 0.029 0.000 0.750 227 E HN 0.812 nan 8.360 nan 0.000 0.452 228 N N 0.516 119.258 118.700 0.069 0.000 2.149 228 N HA -0.116 4.624 4.740 0.000 0.000 0.188 228 N C 2.022 177.599 175.510 0.113 0.000 1.019 228 N CA 0.848 53.965 53.050 0.112 0.000 0.857 228 N CB -0.108 38.472 38.487 0.155 0.000 0.997 228 N HN 0.127 nan 8.380 nan 0.000 0.426 229 I N 0.761 121.381 120.570 0.084 0.000 2.233 229 I HA -0.195 3.975 4.170 0.000 0.000 0.243 229 I C 2.554 178.706 176.117 0.059 0.000 1.093 229 I CA 0.904 62.246 61.300 0.071 0.000 1.380 229 I CB -0.230 37.795 38.000 0.042 0.000 1.067 229 I HN 0.085 nan 8.210 nan 0.000 0.413 230 E N 1.634 121.863 120.200 0.049 0.000 2.086 230 E HA -0.327 4.023 4.350 0.000 0.000 0.200 230 E C 1.971 178.594 176.600 0.039 0.000 1.012 230 E CA 2.036 58.461 56.400 0.042 0.000 0.812 230 E CB -0.240 29.480 29.700 0.034 0.000 0.743 230 E HN 0.471 nan 8.360 nan 0.000 0.453 231 E N -0.675 119.549 120.200 0.040 0.000 2.085 231 E HA -0.268 4.082 4.350 0.000 0.000 0.194 231 E C 2.136 178.753 176.600 0.029 0.000 0.994 231 E CA 1.124 57.541 56.400 0.030 0.000 0.801 231 E CB -0.070 29.647 29.700 0.029 0.000 0.743 231 E HN 0.024 nan 8.360 nan 0.000 0.453 232 R N -0.051 120.477 120.500 0.047 0.000 2.081 232 R HA -0.076 4.264 4.340 0.000 0.000 0.235 232 R C 2.220 178.548 176.300 0.047 0.000 1.131 232 R CA 0.805 56.934 56.100 0.050 0.000 0.960 232 R CB -0.591 29.759 30.300 0.083 0.000 0.856 232 R HN 0.211 nan 8.270 nan 0.000 0.436 233 L N -0.429 120.825 121.223 0.051 0.000 2.056 233 L HA -0.106 4.234 4.340 0.000 0.000 0.207 233 L C 2.153 179.046 176.870 0.038 0.000 1.078 233 L CA 1.403 56.275 54.840 0.054 0.000 0.749 233 L CB -0.772 41.324 42.059 0.062 0.000 0.901 233 L HN -0.009 nan 8.230 nan 0.000 0.433 234 V N -0.387 119.545 119.914 0.030 0.000 2.392 234 V HA -0.308 3.812 4.120 0.000 0.000 0.249 234 V C 2.691 178.794 176.094 0.015 0.000 1.059 234 V CA 1.505 63.817 62.300 0.019 0.000 1.051 234 V CB -1.092 30.741 31.823 0.015 0.000 0.658 234 V HN 0.513 nan 8.190 nan 0.000 0.455 235 A N 1.154 123.983 122.820 0.015 0.000 1.858 235 A HA -0.214 4.106 4.320 0.000 0.000 0.216 235 A C 2.106 179.698 177.584 0.013 0.000 1.190 235 A CA 2.231 54.273 52.037 0.009 0.000 0.617 235 A CB -0.655 18.348 19.000 0.005 0.000 0.827 235 A HN 0.681 nan 8.150 nan 0.000 0.443 236 I N -1.496 119.087 120.570 0.021 0.000 2.454 236 I HA -0.048 4.122 4.170 0.000 0.000 0.254 236 I C 2.283 178.406 176.117 0.009 0.000 1.156 236 I CA 1.381 62.691 61.300 0.018 0.000 1.433 236 I CB -1.011 37.004 38.000 0.025 0.000 1.082 236 I HN 0.171 nan 8.210 nan 0.000 0.432 237 A N 0.864 123.690 122.820 0.011 0.000 1.902 237 A HA -0.131 4.189 4.320 0.000 0.000 0.217 237 A C 1.789 179.373 177.584 0.001 0.000 1.181 237 A CA 1.421 53.461 52.037 0.004 0.000 0.623 237 A CB -0.896 18.109 19.000 0.007 0.000 0.818 237 A HN 0.661 nan 8.150 nan 0.000 0.443 238 E N -0.549 119.653 120.200 0.003 0.000 2.392 238 E HA 0.164 4.514 4.350 0.000 0.000 0.307 238 E C 0.407 177.009 176.600 0.002 0.000 1.505 238 E CA -0.058 56.343 56.400 0.001 0.000 1.716 238 E CB 0.044 29.745 29.700 0.001 0.000 1.450 238 E HN 0.700 nan 8.360 nan 0.000 0.484 239 Q N -0.188 119.612 119.800 -0.000 0.000 1.773 239 Q HA 0.013 4.353 4.340 0.000 0.000 0.185 239 Q C -0.218 175.779 176.000 -0.005 0.000 0.660 239 Q CA -0.047 55.756 55.803 0.001 0.000 0.761 239 Q CB 0.770 29.511 28.738 0.005 0.000 1.213 239 Q HN 0.204 nan 8.270 nan 0.000 0.399 240 D N 0.000 120.394 120.400 -0.010 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 240 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683