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 3e47_1_U 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 0.000 177.494 177.584 -0.150 0.000 1.274 6 A CA 0.000 51.969 52.037 -0.112 0.000 0.836 6 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 7 G N -0.935 107.696 108.800 -0.281 0.000 2.653 7 G HA2 0.004 3.964 3.960 -0.000 0.000 0.212 7 G HA3 0.004 3.964 3.960 -0.000 0.000 0.212 7 G C 0.941 175.648 174.900 -0.322 0.000 1.138 7 G CA 1.400 46.342 45.100 -0.263 0.000 0.782 7 G HN 0.475 nan 8.290 nan 0.000 0.535 8 Y N 1.227 121.386 120.300 -0.235 0.000 2.561 8 Y HA -0.011 4.539 4.550 -0.000 0.000 0.291 8 Y C 2.136 177.952 175.900 -0.140 0.000 1.141 8 Y CA 0.024 57.935 58.100 -0.314 0.000 1.303 8 Y CB 0.005 38.389 38.460 -0.128 0.000 1.015 8 Y HN 0.396 nan 8.280 nan 0.000 0.547 9 D N -0.117 120.336 120.400 0.088 0.000 2.358 9 D HA -0.099 4.541 4.640 -0.000 0.000 0.241 9 D C 1.049 177.456 176.300 0.179 0.000 1.094 9 D CA 0.425 54.501 54.000 0.126 0.000 0.907 9 D CB -0.064 40.813 40.800 0.128 0.000 0.893 9 D HN 0.330 nan 8.370 nan 0.000 0.528 10 R N -1.111 119.483 120.500 0.156 0.000 2.509 10 R HA 0.180 4.520 4.340 -0.000 0.000 0.297 10 R C 1.114 177.660 176.300 0.410 0.000 0.951 10 R CA -0.161 56.101 56.100 0.270 0.000 1.103 10 R CB 0.259 30.674 30.300 0.193 0.000 1.283 10 R HN 0.410 nan 8.270 nan 0.000 0.534 11 H N 0.344 119.523 119.070 0.181 0.000 2.557 11 H HA 0.212 4.768 4.556 -0.000 0.000 0.281 11 H C 1.087 176.466 175.328 0.085 0.000 0.990 11 H CA 0.170 56.305 56.048 0.145 0.000 1.278 11 H CB 0.799 30.651 29.762 0.150 0.000 1.451 11 H HN 0.051 nan 8.280 nan 0.000 0.516 12 I N -0.522 120.164 120.570 0.193 0.000 3.023 12 I HA 0.395 4.565 4.170 -0.000 0.000 0.312 12 I C 0.909 177.056 176.117 0.049 0.000 1.056 12 I CA -0.978 60.380 61.300 0.095 0.000 1.033 12 I CB 2.043 40.084 38.000 0.068 0.000 1.233 12 I HN -0.057 nan 8.210 nan 0.000 0.462 13 T N -0.739 113.817 114.554 0.003 0.000 4.022 13 T HA 0.366 4.716 4.350 -0.000 0.000 0.347 13 T C 0.667 175.278 174.700 -0.149 0.000 1.227 13 T CA 0.855 62.915 62.100 -0.067 0.000 0.898 13 T CB 0.342 69.171 68.868 -0.065 0.000 2.033 13 T HN 0.948 nan 8.240 nan 0.000 0.525 14 E N -0.349 119.862 120.200 0.018 0.000 3.948 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 14 E C -0.793 175.821 176.600 0.023 0.000 1.198 14 E CA 1.854 58.260 56.400 0.009 0.000 2.232 14 E CB -1.124 28.572 29.700 -0.007 0.000 1.824 14 E HN 0.568 nan 8.360 nan 0.000 0.346 15 F N -1.233 118.724 119.950 0.012 0.000 2.641 15 F HA 0.215 4.742 4.527 -0.000 0.000 0.308 15 F C 0.910 176.708 175.800 -0.003 0.000 1.105 15 F CA 0.113 58.105 58.000 -0.015 0.000 0.964 15 F CB 1.671 40.663 39.000 -0.013 0.000 1.294 15 F HN 0.198 nan 8.300 nan 0.000 0.442 16 S N 1.153 116.973 115.700 0.199 0.000 2.357 16 S HA 0.082 4.552 4.470 -0.000 0.000 0.209 16 S C 1.375 176.045 174.600 0.116 0.000 1.023 16 S CA 0.511 58.794 58.200 0.138 0.000 0.933 16 S CB -0.147 63.088 63.200 0.058 0.000 0.897 16 S HN 0.646 nan 8.310 nan 0.000 0.529 17 K N 2.170 122.555 120.400 -0.025 0.000 2.365 17 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 17 K C 0.954 177.557 176.600 0.005 0.000 1.042 17 K CA 0.609 56.893 56.287 -0.005 0.000 0.987 17 K CB -0.180 32.316 32.500 -0.007 0.000 0.779 17 K HN 0.605 nan 8.250 nan 0.000 0.484 18 S N 1.375 117.071 115.700 -0.007 0.000 3.319 18 S HA -0.204 4.266 4.470 -0.000 0.000 0.183 18 S C 1.034 175.618 174.600 -0.027 0.000 0.374 18 S CA 0.364 58.522 58.200 -0.070 0.000 1.366 18 S CB -2.266 60.810 63.200 -0.206 0.000 0.664 18 S HN 0.504 nan 8.310 nan 0.000 0.243 19 G N 0.651 109.434 108.800 -0.028 0.000 2.477 19 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.310 19 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.310 19 G C 0.238 175.202 174.900 0.106 0.000 0.876 19 G CA 0.964 46.019 45.100 -0.075 0.000 0.929 19 G HN 0.831 nan 8.290 nan 0.000 0.507 20 R N -1.589 118.958 120.500 0.078 0.000 2.892 20 R HA 0.707 5.047 4.340 -0.000 0.000 0.265 20 R C -0.207 175.988 176.300 -0.176 0.000 1.025 20 R CA -1.062 54.981 56.100 -0.095 0.000 0.982 20 R CB 1.402 31.484 30.300 -0.365 0.000 1.185 20 R HN 0.117 nan 8.270 nan 0.000 0.484 21 L N 2.900 123.971 121.223 -0.253 0.000 2.408 21 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 21 L C 0.075 176.767 176.870 -0.296 0.000 1.053 21 L CA -0.425 54.266 54.840 -0.248 0.000 0.922 21 L CB 0.656 42.610 42.059 -0.175 0.000 1.261 21 L HN 0.686 nan 8.230 nan 0.000 0.458 22 Y N 0.294 120.477 120.300 -0.196 0.000 2.151 22 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 22 Y C 2.476 177.973 175.900 -0.672 0.000 1.166 22 Y CA 1.324 59.125 58.100 -0.499 0.000 1.163 22 Y CB -0.083 38.069 38.460 -0.515 0.000 0.974 22 Y HN 0.557 nan 8.280 nan 0.000 0.511 23 Q N -0.339 119.352 119.800 -0.183 0.000 2.181 23 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 23 Q C 2.514 178.515 176.000 0.002 0.000 0.980 23 Q CA 1.346 57.113 55.803 -0.060 0.000 0.862 23 Q CB -0.731 28.025 28.738 0.031 0.000 0.905 23 Q HN 0.408 nan 8.270 nan 0.000 0.429 24 V N 1.093 121.006 119.914 -0.001 0.000 2.453 24 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 24 V C 2.102 178.346 176.094 0.251 0.000 1.048 24 V CA 1.532 63.902 62.300 0.117 0.000 1.049 24 V CB -0.350 31.541 31.823 0.114 0.000 0.672 24 V HN 0.374 nan 8.190 nan 0.000 0.457 25 E N -0.424 119.842 120.200 0.111 0.000 2.017 25 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 25 E C 2.260 179.080 176.600 0.366 0.000 0.997 25 E CA 1.625 58.139 56.400 0.191 0.000 0.804 25 E CB -0.318 29.421 29.700 0.065 0.000 0.757 25 E HN 0.609 nan 8.360 nan 0.000 0.448 26 Y N 0.704 121.130 120.300 0.210 0.000 2.241 26 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 26 Y C 2.366 178.349 175.900 0.139 0.000 1.166 26 Y CA 0.606 58.800 58.100 0.157 0.000 1.203 26 Y CB -1.269 37.267 38.460 0.127 0.000 0.977 26 Y HN 0.067 nan 8.280 nan 0.000 0.529 27 A N -0.520 122.470 122.820 0.284 0.000 1.930 27 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 27 A C 2.090 179.740 177.584 0.110 0.000 1.175 27 A CA 1.134 53.258 52.037 0.145 0.000 0.627 27 A CB -1.262 17.781 19.000 0.072 0.000 0.815 27 A HN 0.341 nan 8.150 nan 0.000 0.443 28 F N 0.011 120.022 119.950 0.101 0.000 2.171 28 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 28 F C 2.301 178.149 175.800 0.079 0.000 1.090 28 F CA 1.903 59.951 58.000 0.080 0.000 1.293 28 F CB -0.038 39.004 39.000 0.070 0.000 1.013 28 F HN 0.071 nan 8.300 nan 0.000 0.486 29 K N 0.592 121.169 120.400 0.295 0.000 2.009 29 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 29 K C 2.178 178.848 176.600 0.116 0.000 1.049 29 K CA 1.427 57.827 56.287 0.188 0.000 0.929 29 K CB -0.945 31.659 32.500 0.172 0.000 0.714 29 K HN 0.142 nan 8.250 nan 0.000 0.440 30 A N 0.161 123.041 122.820 0.100 0.000 2.032 30 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 30 A C 2.101 179.707 177.584 0.037 0.000 1.165 30 A CA 2.587 54.658 52.037 0.056 0.000 0.645 30 A CB -1.437 17.591 19.000 0.047 0.000 0.807 30 A HN 0.613 nan 8.150 nan 0.000 0.453 31 T N -2.202 112.371 114.554 0.032 0.000 2.897 31 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 31 T C 1.355 176.062 174.700 0.012 0.000 1.084 31 T CA 1.569 63.675 62.100 0.009 0.000 1.123 31 T CB -0.460 68.402 68.868 -0.009 0.000 0.865 31 T HN 0.458 nan 8.240 nan 0.000 0.496 32 N N 0.912 119.629 118.700 0.028 0.000 2.299 32 N HA 0.048 4.788 4.740 -0.000 0.000 0.187 32 N C 1.293 176.802 175.510 -0.001 0.000 1.099 32 N CA 0.088 53.144 53.050 0.012 0.000 0.867 32 N CB -0.182 38.323 38.487 0.030 0.000 0.974 32 N HN 0.610 nan 8.380 nan 0.000 0.477 33 Q N 1.371 121.177 119.800 0.008 0.000 2.437 33 Q HA -0.079 4.261 4.340 -0.000 0.000 0.177 33 Q C -0.367 175.630 176.000 -0.006 0.000 0.839 33 Q CA 0.726 56.534 55.803 0.008 0.000 1.094 33 Q CB -0.848 27.902 28.738 0.020 0.000 1.116 33 Q HN 0.286 nan 8.270 nan 0.000 0.542 34 N N -0.417 118.244 118.700 -0.065 0.000 3.721 34 N HA 0.039 4.779 4.740 -0.000 0.000 0.122 34 N C -1.493 173.975 175.510 -0.070 0.000 0.915 34 N CA -0.191 52.831 53.050 -0.047 0.000 3.012 34 N CB 0.142 38.613 38.487 -0.026 0.000 1.323 34 N HN 0.078 nan 8.380 nan 0.000 0.795 35 I N 0.766 121.270 120.570 -0.111 0.000 2.545 35 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 35 I C -0.635 175.423 176.117 -0.099 0.000 1.040 35 I CA -0.769 60.452 61.300 -0.133 0.000 1.068 35 I CB 1.940 39.782 38.000 -0.263 0.000 1.251 35 I HN 0.095 nan 8.210 nan 0.000 0.424 36 N N 3.553 122.213 118.700 -0.067 0.000 2.370 36 N HA 0.598 5.338 4.740 -0.000 0.000 0.303 36 N C -0.870 174.605 175.510 -0.058 0.000 1.103 36 N CA -0.289 52.735 53.050 -0.043 0.000 0.848 36 N CB 2.523 41.009 38.487 -0.002 0.000 1.235 36 N HN 0.739 nan 8.380 nan 0.000 0.496 37 S N 0.033 115.703 115.700 -0.050 0.000 2.607 37 S HA 0.815 5.285 4.470 -0.000 0.000 0.273 37 S C -1.151 173.425 174.600 -0.041 0.000 1.148 37 S CA -0.795 57.373 58.200 -0.053 0.000 0.833 37 S CB 1.779 64.943 63.200 -0.060 0.000 1.130 37 S HN 0.482 nan 8.310 nan 0.000 0.470 38 L N -1.964 119.239 121.223 -0.033 0.000 2.622 38 L HA 1.076 5.416 4.340 -0.000 0.000 0.258 38 L C -1.041 175.816 176.870 -0.022 0.000 0.996 38 L CA -0.872 53.951 54.840 -0.029 0.000 0.858 38 L CB 1.225 43.286 42.059 0.004 0.000 1.449 38 L HN 1.315 nan 8.230 nan 0.000 0.411 39 A N 1.089 123.890 122.820 -0.032 0.000 2.449 39 A HA 0.957 5.277 4.320 -0.000 0.000 0.302 39 A C -0.873 176.700 177.584 -0.018 0.000 1.048 39 A CA -0.110 51.915 52.037 -0.019 0.000 0.708 39 A CB 1.874 20.856 19.000 -0.030 0.000 1.274 39 A HN 1.991 nan 8.150 nan 0.000 0.410 40 V N -0.843 119.063 119.914 -0.014 0.000 3.078 40 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 40 V C -0.623 175.438 176.094 -0.056 0.000 1.138 40 V CA -1.200 61.068 62.300 -0.055 0.000 1.007 40 V CB 1.878 33.643 31.823 -0.097 0.000 1.045 40 V HN 0.895 nan 8.190 nan 0.000 0.432 41 R N 1.427 121.877 120.500 -0.083 0.000 2.338 41 R HA 0.679 5.019 4.340 -0.000 0.000 0.317 41 R C 0.489 176.741 176.300 -0.079 0.000 0.968 41 R CA -0.079 55.989 56.100 -0.054 0.000 0.849 41 R CB 1.995 32.275 30.300 -0.033 0.000 1.128 41 R HN 1.124 nan 8.270 nan 0.000 0.448 42 G N 0.965 109.745 108.800 -0.033 0.000 2.494 42 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.270 42 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.270 42 G C 0.368 175.263 174.900 -0.008 0.000 1.423 42 G CA -0.345 44.741 45.100 -0.023 0.000 1.055 42 G HN 0.529 nan 8.290 nan 0.000 0.536 43 K N -0.884 119.523 120.400 0.012 0.000 2.243 43 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 43 K C 0.266 176.887 176.600 0.035 0.000 1.051 43 K CA 1.479 57.777 56.287 0.018 0.000 0.970 43 K CB 0.209 32.722 32.500 0.023 0.000 0.755 43 K HN 0.553 nan 8.250 nan 0.000 0.465 44 D N -0.738 119.694 120.400 0.053 0.000 2.881 44 D HA 0.074 4.714 4.640 -0.000 0.000 0.325 44 D C -0.512 175.837 176.300 0.081 0.000 1.621 44 D CA -0.634 53.405 54.000 0.066 0.000 0.785 44 D CB -0.901 39.943 40.800 0.073 0.000 1.233 44 D HN 0.187 nan 8.370 nan 0.000 0.447 45 C N -1.883 117.459 119.300 0.072 0.000 3.321 45 C HA 0.934 5.394 4.460 -0.000 0.000 0.329 45 C C -0.967 174.047 174.990 0.041 0.000 1.394 45 C CA -0.509 58.549 59.018 0.066 0.000 1.291 45 C CB 1.567 29.376 27.740 0.116 0.000 1.606 45 C HN 0.146 nan 8.230 nan 0.000 0.463 46 T N 1.316 115.883 114.554 0.021 0.000 2.921 46 T HA 0.684 5.034 4.350 -0.000 0.000 0.297 46 T C -0.845 173.859 174.700 0.006 0.000 1.013 46 T CA -0.352 61.762 62.100 0.023 0.000 0.990 46 T CB 1.598 70.494 68.868 0.047 0.000 1.023 46 T HN 0.881 nan 8.240 nan 0.000 0.447 47 V N 3.337 123.260 119.914 0.014 0.000 2.680 47 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 47 V C -0.372 175.737 176.094 0.024 0.000 1.052 47 V CA -0.910 61.397 62.300 0.012 0.000 0.908 47 V CB 1.937 33.790 31.823 0.050 0.000 1.001 47 V HN 0.819 nan 8.190 nan 0.000 0.431 48 V N 2.978 122.907 119.914 0.025 0.000 2.525 48 V HA 0.686 4.806 4.120 -0.000 0.000 0.299 48 V C -0.869 175.228 176.094 0.005 0.000 1.034 48 V CA -0.592 61.720 62.300 0.020 0.000 0.863 48 V CB 1.657 33.501 31.823 0.034 0.000 0.999 48 V HN 0.566 nan 8.190 nan 0.000 0.423 49 I N 3.719 124.285 120.570 -0.007 0.000 2.498 49 I HA 0.813 4.983 4.170 -0.000 0.000 0.301 49 I C 0.341 176.421 176.117 -0.063 0.000 0.984 49 I CA -0.178 61.099 61.300 -0.038 0.000 1.204 49 I CB 1.594 39.572 38.000 -0.037 0.000 1.362 49 I HN 0.972 nan 8.210 nan 0.000 0.471 50 S N 4.465 120.106 115.700 -0.098 0.000 2.536 50 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 50 S C -1.012 173.493 174.600 -0.158 0.000 1.134 50 S CA -0.680 57.458 58.200 -0.104 0.000 0.897 50 S CB 1.493 64.655 63.200 -0.063 0.000 1.094 50 S HN 0.575 nan 8.310 nan 0.000 0.473 51 Q N 2.186 121.888 119.800 -0.164 0.000 2.352 51 Q HA 0.280 4.620 4.340 -0.000 0.000 0.260 51 Q C -0.567 175.360 176.000 -0.122 0.000 0.976 51 Q CA 0.090 55.783 55.803 -0.182 0.000 0.881 51 Q CB 0.836 29.507 28.738 -0.112 0.000 1.235 51 Q HN 0.476 nan 8.270 nan 0.000 0.419 52 K N 2.838 123.177 120.400 -0.101 0.000 2.394 52 K HA 0.287 4.607 4.320 -0.000 0.000 0.260 52 K C -1.245 175.347 176.600 -0.013 0.000 0.967 52 K CA -0.429 55.834 56.287 -0.038 0.000 0.855 52 K CB 0.671 33.152 32.500 -0.032 0.000 1.101 52 K HN 0.347 nan 8.250 nan 0.000 0.433 53 K N 3.367 123.769 120.400 0.003 0.000 2.450 53 K HA 0.324 4.644 4.320 -0.000 0.000 0.257 53 K C -1.217 175.403 176.600 0.032 0.000 0.953 53 K CA -0.901 55.396 56.287 0.016 0.000 0.844 53 K CB 2.263 34.766 32.500 0.005 0.000 1.103 53 K HN 0.223 nan 8.250 nan 0.000 0.429 54 V N 5.032 124.964 119.914 0.030 0.000 2.304 54 V HA 0.149 4.269 4.120 -0.000 0.000 0.278 54 V C -1.018 175.091 176.094 0.026 0.000 1.018 54 V CA -1.107 61.212 62.300 0.031 0.000 0.814 54 V CB 0.674 32.513 31.823 0.025 0.000 1.021 54 V HN 0.799 nan 8.190 nan 0.000 0.440 55 P HA -0.010 nan 4.420 nan 0.000 0.209 55 P C 0.405 177.716 177.300 0.018 0.000 1.203 55 P CA 0.372 63.485 63.100 0.021 0.000 0.916 55 P CB 0.169 31.882 31.700 0.021 0.000 0.763 56 D N 0.416 120.827 120.400 0.017 0.000 2.525 56 D HA -0.063 4.577 4.640 -0.000 0.000 0.235 56 D C 1.097 177.404 176.300 0.012 0.000 1.137 56 D CA 0.427 54.435 54.000 0.014 0.000 0.868 56 D CB 0.896 41.704 40.800 0.013 0.000 1.180 56 D HN 0.068 nan 8.370 nan 0.000 0.465 57 K N 2.893 123.299 120.400 0.010 0.000 2.228 57 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 57 K C 1.727 178.332 176.600 0.008 0.000 1.051 57 K CA 0.377 56.669 56.287 0.009 0.000 0.960 57 K CB 0.188 32.693 32.500 0.008 0.000 0.743 57 K HN 0.472 nan 8.250 nan 0.000 0.458 58 L N 1.385 122.612 121.223 0.007 0.000 2.622 58 L HA 0.019 4.359 4.340 -0.000 0.000 0.233 58 L C 0.775 177.648 176.870 0.005 0.000 1.156 58 L CA 0.137 54.980 54.840 0.005 0.000 0.866 58 L CB -0.273 41.789 42.059 0.005 0.000 0.980 58 L HN 0.108 nan 8.230 nan 0.000 0.448 59 L N 0.287 121.514 121.223 0.006 0.000 2.395 59 L HA 0.106 4.446 4.340 -0.000 0.000 0.269 59 L C 0.312 177.184 176.870 0.003 0.000 1.133 59 L CA -0.286 54.557 54.840 0.005 0.000 0.812 59 L CB 0.688 42.752 42.059 0.009 0.000 1.125 59 L HN -0.063 nan 8.230 nan 0.000 0.452 60 D N 3.966 124.366 120.400 -0.000 0.000 2.393 60 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 60 D C -1.678 174.620 176.300 -0.004 0.000 1.192 60 D CA -2.077 51.922 54.000 -0.002 0.000 0.882 60 D CB 1.436 42.233 40.800 -0.005 0.000 1.038 60 D HN 0.156 nan 8.370 nan 0.000 0.499 61 P HA -0.206 nan 4.420 nan 0.000 0.218 61 P C 1.237 178.532 177.300 -0.008 0.000 1.150 61 P CA 1.788 64.888 63.100 -0.000 0.000 0.841 61 P CB 0.052 31.753 31.700 0.003 0.000 0.784 62 T N -4.753 109.794 114.554 -0.011 0.000 2.962 62 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 62 T C 1.599 176.280 174.700 -0.032 0.000 1.088 62 T CA 1.672 63.761 62.100 -0.019 0.000 1.127 62 T CB -1.450 67.410 68.868 -0.014 0.000 0.883 62 T HN 0.238 nan 8.240 nan 0.000 0.493 63 T N -0.561 113.974 114.554 -0.032 0.000 3.107 63 T HA 0.275 4.625 4.350 -0.000 0.000 0.249 63 T C 0.520 175.179 174.700 -0.069 0.000 1.096 63 T CA -0.388 61.684 62.100 -0.047 0.000 1.012 63 T CB -0.358 68.489 68.868 -0.035 0.000 0.977 63 T HN 0.202 nan 8.240 nan 0.000 0.527 64 V N 2.433 122.317 119.914 -0.050 0.000 2.258 64 V HA 0.567 4.687 4.120 -0.000 0.000 0.258 64 V C 0.099 176.163 176.094 -0.050 0.000 1.121 64 V CA -0.419 61.855 62.300 -0.044 0.000 0.942 64 V CB -0.050 31.783 31.823 0.016 0.000 1.170 64 V HN 0.507 nan 8.190 nan 0.000 0.487 65 S N 2.995 118.596 115.700 -0.166 0.000 2.569 65 S HA 0.689 5.159 4.470 -0.000 0.000 0.280 65 S C -0.638 173.728 174.600 -0.390 0.000 1.111 65 S CA -0.366 57.725 58.200 -0.182 0.000 0.887 65 S CB 1.560 64.618 63.200 -0.237 0.000 1.095 65 S HN 0.494 nan 8.310 nan 0.000 0.476 66 Y N 1.954 122.089 120.300 -0.276 0.000 2.675 66 Y HA 0.498 5.048 4.550 -0.000 0.000 0.248 66 Y C -0.002 175.716 175.900 -0.303 0.000 1.161 66 Y CA -0.352 57.605 58.100 -0.239 0.000 1.203 66 Y CB 0.671 39.097 38.460 -0.056 0.000 1.262 66 Y HN 0.431 nan 8.280 nan 0.000 0.544 67 I N 0.810 121.183 120.570 -0.328 0.000 2.392 67 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 67 I C -0.724 175.137 176.117 -0.426 0.000 0.985 67 I CA -0.567 60.628 61.300 -0.174 0.000 1.221 67 I CB 1.058 39.040 38.000 -0.029 0.000 1.366 67 I HN -0.087 nan 8.210 nan 0.000 0.467 68 F N 3.444 123.416 119.950 0.038 0.000 2.577 68 F HA 0.394 4.921 4.527 -0.000 0.000 0.318 68 F C -0.160 175.662 175.800 0.035 0.000 1.065 68 F CA -0.629 57.388 58.000 0.027 0.000 0.929 68 F CB 1.701 40.684 39.000 -0.028 0.000 1.237 68 F HN 0.250 nan 8.300 nan 0.000 0.468 69 C N 4.353 123.834 119.300 0.301 0.000 2.206 69 C HA 0.368 4.828 4.460 -0.000 0.000 0.324 69 C C 1.679 176.752 174.990 0.138 0.000 1.120 69 C CA -0.643 58.518 59.018 0.238 0.000 1.546 69 C CB -1.017 26.904 27.740 0.301 0.000 2.023 69 C HN 0.640 nan 8.230 nan 0.000 0.448 70 I N 2.102 122.698 120.570 0.043 0.000 2.277 70 I HA -0.000 4.170 4.170 -0.000 0.000 0.243 70 I C 1.480 177.616 176.117 0.033 0.000 1.094 70 I CA 1.364 62.686 61.300 0.036 0.000 1.393 70 I CB -0.807 37.211 38.000 0.029 0.000 1.078 70 I HN 0.718 nan 8.210 nan 0.000 0.417 71 S N -0.640 115.077 115.700 0.030 0.000 2.671 71 S HA 0.431 4.901 4.470 -0.000 0.000 0.277 71 S C 0.563 175.214 174.600 0.085 0.000 1.165 71 S CA -0.742 57.484 58.200 0.043 0.000 0.822 71 S CB 2.443 65.648 63.200 0.009 0.000 1.150 71 S HN 0.037 nan 8.310 nan 0.000 0.479 72 R N 0.679 121.231 120.500 0.087 0.000 2.139 72 R HA -0.089 4.251 4.340 -0.000 0.000 0.243 72 R C 1.873 178.257 176.300 0.141 0.000 1.145 72 R CA 2.963 59.131 56.100 0.114 0.000 0.976 72 R CB -1.230 29.123 30.300 0.089 0.000 0.866 72 R HN 0.900 nan 8.270 nan 0.000 0.449 73 T N -3.266 111.348 114.554 0.100 0.000 3.018 73 T HA 0.292 4.642 4.350 -0.000 0.000 0.246 73 T C 0.611 175.346 174.700 0.058 0.000 1.026 73 T CA -0.236 61.924 62.100 0.099 0.000 1.081 73 T CB 0.116 69.023 68.868 0.064 0.000 0.970 73 T HN -0.016 nan 8.240 nan 0.000 0.475 74 I N 2.329 122.888 120.570 -0.018 0.000 2.365 74 I HA 0.588 4.758 4.170 -0.000 0.000 0.291 74 I C 0.749 176.647 176.117 -0.365 0.000 1.004 74 I CA -0.184 61.048 61.300 -0.113 0.000 1.311 74 I CB 1.255 39.216 38.000 -0.065 0.000 1.401 74 I HN 0.337 nan 8.210 nan 0.000 0.491 75 G N 6.485 114.839 108.800 -0.743 0.000 2.452 75 G HA2 0.708 4.668 3.960 -0.000 0.000 0.324 75 G HA3 0.708 4.668 3.960 -0.000 0.000 0.324 75 G C -1.167 173.370 174.900 -0.604 0.000 1.214 75 G CA -0.625 43.540 45.100 -1.559 0.000 0.947 75 G HN 0.520 nan 8.290 nan 0.000 0.478 76 M N 3.053 122.434 119.600 -0.364 0.000 2.326 76 M HA 0.598 5.078 4.480 -0.000 0.000 0.292 76 M C -1.776 174.487 176.300 -0.063 0.000 1.081 76 M CA -0.884 54.260 55.300 -0.260 0.000 0.919 76 M CB 2.250 34.663 32.600 -0.311 0.000 1.634 76 M HN 0.485 nan 8.290 nan 0.000 0.451 77 V N 5.883 125.731 119.914 -0.109 0.000 2.581 77 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 77 V C -1.346 174.752 176.094 0.007 0.000 1.041 77 V CA -0.333 61.980 62.300 0.022 0.000 0.907 77 V CB 2.061 33.881 31.823 -0.005 0.000 0.994 77 V HN 0.742 nan 8.190 nan 0.000 0.442 78 V N 5.607 125.614 119.914 0.156 0.000 2.495 78 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 78 V C -0.330 175.839 176.094 0.125 0.000 1.031 78 V CA -0.725 61.656 62.300 0.135 0.000 0.871 78 V CB 1.819 33.789 31.823 0.244 0.000 0.988 78 V HN 0.954 nan 8.190 nan 0.000 0.432 79 N N 3.080 121.797 118.700 0.029 0.000 2.546 79 N HA 0.728 5.468 4.740 -0.000 0.000 0.238 79 N C 0.114 175.626 175.510 0.002 0.000 0.984 79 N CA 0.296 53.332 53.050 -0.023 0.000 0.935 79 N CB 1.488 39.951 38.487 -0.040 0.000 1.122 79 N HN 1.141 nan 8.380 nan 0.000 0.510 80 G N 1.934 110.750 108.800 0.026 0.000 2.337 80 G HA2 0.072 4.032 3.960 -0.000 0.000 0.298 80 G HA3 0.072 4.032 3.960 -0.000 0.000 0.298 80 G C -3.164 171.831 174.900 0.159 0.000 1.335 80 G CA -0.987 44.147 45.100 0.056 0.000 0.875 80 G HN 0.158 nan 8.290 nan 0.000 0.579 81 P HA 0.151 nan 4.420 nan 0.000 0.266 81 P C 0.990 178.410 177.300 0.200 0.000 1.186 81 P CA -0.276 62.916 63.100 0.154 0.000 0.767 81 P CB 0.660 32.405 31.700 0.075 0.000 0.820 82 I N 5.919 126.593 120.570 0.173 0.000 2.252 82 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 82 I C -0.861 175.267 176.117 0.018 0.000 1.102 82 I CA 1.189 62.510 61.300 0.034 0.000 1.385 82 I CB -1.381 36.556 38.000 -0.105 0.000 1.064 82 I HN 0.423 nan 8.210 nan 0.000 0.414 83 P HA -0.174 nan 4.420 nan 0.000 0.215 83 P C 1.003 178.292 177.300 -0.018 0.000 1.157 83 P CA 1.811 64.907 63.100 -0.006 0.000 0.868 83 P CB -0.109 31.586 31.700 -0.007 0.000 0.788 84 D N 0.036 120.431 120.400 -0.009 0.000 2.117 84 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 84 D C 2.258 178.537 176.300 -0.035 0.000 0.987 84 D CA 1.618 55.602 54.000 -0.027 0.000 0.829 84 D CB -0.954 39.836 40.800 -0.017 0.000 0.961 84 D HN 0.100 nan 8.370 nan 0.000 0.460 85 A N 0.769 123.590 122.820 0.001 0.000 1.908 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 85 A C 2.160 179.626 177.584 -0.196 0.000 1.181 85 A CA 1.556 53.581 52.037 -0.020 0.000 0.627 85 A CB -0.475 18.617 19.000 0.154 0.000 0.818 85 A HN 0.134 nan 8.150 nan 0.000 0.445 86 R N -0.909 119.520 120.500 -0.118 0.000 2.092 86 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 86 R C 2.223 178.417 176.300 -0.177 0.000 1.119 86 R CA 1.400 57.396 56.100 -0.173 0.000 0.970 86 R CB -0.437 29.849 30.300 -0.025 0.000 0.864 86 R HN 0.814 nan 8.270 nan 0.000 0.440 87 N N 0.566 119.196 118.700 -0.116 0.000 2.084 87 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 87 N C 1.769 177.217 175.510 -0.103 0.000 1.030 87 N CA 1.393 54.388 53.050 -0.092 0.000 0.849 87 N CB -0.046 38.396 38.487 -0.074 0.000 1.012 87 N HN 0.193 nan 8.380 nan 0.000 0.423 88 A N 0.370 123.120 122.820 -0.117 0.000 1.933 88 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 88 A C 2.329 179.817 177.584 -0.161 0.000 1.175 88 A CA 1.660 53.640 52.037 -0.094 0.000 0.628 88 A CB -1.092 17.862 19.000 -0.076 0.000 0.814 88 A HN 0.519 nan 8.150 nan 0.000 0.444 89 A N -0.494 122.112 122.820 -0.356 0.000 1.898 89 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 89 A C 2.123 179.565 177.584 -0.236 0.000 1.181 89 A CA 1.680 53.426 52.037 -0.485 0.000 0.620 89 A CB -0.599 17.696 19.000 -1.175 0.000 0.819 89 A HN 0.654 nan 8.150 nan 0.000 0.442 90 L N -0.270 120.847 121.223 -0.177 0.000 1.994 90 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 90 L C 2.395 179.230 176.870 -0.059 0.000 1.071 90 L CA 2.540 57.327 54.840 -0.089 0.000 0.745 90 L CB -0.734 41.285 42.059 -0.067 0.000 0.892 90 L HN 0.370 nan 8.230 nan 0.000 0.431 91 R N 0.305 120.774 120.500 -0.053 0.000 2.096 91 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 91 R C 2.137 178.420 176.300 -0.028 0.000 1.139 91 R CA 1.937 58.021 56.100 -0.027 0.000 0.952 91 R CB -1.140 29.155 30.300 -0.009 0.000 0.854 91 R HN 0.532 nan 8.270 nan 0.000 0.436 92 A N 0.460 123.263 122.820 -0.029 0.000 1.902 92 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 92 A C 2.050 179.616 177.584 -0.029 0.000 1.181 92 A CA 1.842 53.867 52.037 -0.021 0.000 0.623 92 A CB -0.428 18.606 19.000 0.058 0.000 0.818 92 A HN 0.420 nan 8.150 nan 0.000 0.443 93 K N -0.350 120.035 120.400 -0.025 0.000 2.057 93 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 93 K C 2.348 178.941 176.600 -0.011 0.000 1.049 93 K CA 1.080 57.359 56.287 -0.013 0.000 0.931 93 K CB -0.326 32.170 32.500 -0.006 0.000 0.714 93 K HN 0.441 nan 8.250 nan 0.000 0.440 94 A N 1.825 124.635 122.820 -0.016 0.000 1.858 94 A HA -0.201 4.118 4.320 -0.000 0.000 0.216 94 A C 1.977 179.560 177.584 -0.002 0.000 1.190 94 A CA 1.494 53.524 52.037 -0.012 0.000 0.617 94 A CB -0.365 18.625 19.000 -0.016 0.000 0.827 94 A HN 0.181 nan 8.150 nan 0.000 0.443 95 E N -0.101 120.096 120.200 -0.006 0.000 2.085 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 95 E C 2.257 178.876 176.600 0.031 0.000 0.994 95 E CA 1.348 57.753 56.400 0.008 0.000 0.801 95 E CB -0.510 29.172 29.700 -0.030 0.000 0.743 95 E HN 0.599 nan 8.360 nan 0.000 0.453 96 A N 1.024 123.836 122.820 -0.013 0.000 2.014 96 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 96 A C 2.325 179.935 177.584 0.043 0.000 1.163 96 A CA 1.460 53.481 52.037 -0.026 0.000 0.652 96 A CB -0.224 18.734 19.000 -0.071 0.000 0.808 96 A HN 0.250 nan 8.150 nan 0.000 0.449 97 A N -0.242 122.602 122.820 0.040 0.000 1.874 97 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 97 A C 2.029 179.660 177.584 0.079 0.000 1.189 97 A CA 1.484 53.550 52.037 0.048 0.000 0.615 97 A CB -0.489 18.520 19.000 0.014 0.000 0.830 97 A HN 0.596 nan 8.150 nan 0.000 0.443 98 E N -1.068 119.172 120.200 0.067 0.000 2.077 98 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 98 E C 1.796 178.460 176.600 0.106 0.000 0.989 98 E CA 1.423 57.866 56.400 0.071 0.000 0.800 98 E CB -0.290 29.434 29.700 0.039 0.000 0.746 98 E HN 0.530 nan 8.360 nan 0.000 0.452 99 F N 1.820 121.764 119.950 -0.010 0.000 2.120 99 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 99 F C 2.463 178.232 175.800 -0.052 0.000 1.095 99 F CA 1.963 59.974 58.000 0.018 0.000 1.249 99 F CB -0.280 38.719 39.000 -0.000 0.000 0.995 99 F HN -0.034 nan 8.300 nan 0.000 0.480 100 R N -0.271 120.400 120.500 0.285 0.000 2.080 100 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 100 R C 2.206 178.526 176.300 0.033 0.000 1.137 100 R CA 2.225 58.422 56.100 0.162 0.000 0.943 100 R CB -1.758 28.628 30.300 0.144 0.000 0.846 100 R HN 0.481 nan 8.270 nan 0.000 0.431 101 Y N 1.067 121.315 120.300 -0.086 0.000 2.128 101 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 101 Y C 1.680 177.434 175.900 -0.244 0.000 1.154 101 Y CA 2.294 60.316 58.100 -0.129 0.000 1.149 101 Y CB -0.094 38.298 38.460 -0.113 0.000 0.976 101 Y HN 0.079 nan 8.280 nan 0.000 0.505 102 K N -1.547 118.583 120.400 -0.450 0.000 2.103 102 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 102 K C 1.037 177.030 176.600 -1.012 0.000 1.052 102 K CA 1.572 57.341 56.287 -0.863 0.000 0.945 102 K CB -0.174 31.658 32.500 -1.113 0.000 0.722 102 K HN 0.360 nan 8.250 nan 0.000 0.443 103 Y N -0.922 119.114 120.300 -0.439 0.000 2.481 103 Y HA 0.274 4.824 4.550 -0.000 0.000 0.247 103 Y C 1.241 177.046 175.900 -0.158 0.000 1.151 103 Y CA -0.139 57.714 58.100 -0.412 0.000 1.238 103 Y CB 0.823 38.777 38.460 -0.842 0.000 1.179 103 Y HN 0.174 nan 8.280 nan 0.000 0.524 104 G N 0.380 109.152 108.800 -0.046 0.000 2.168 104 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 104 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 104 G C -0.206 174.846 174.900 0.253 0.000 0.977 104 G CA 0.715 45.866 45.100 0.086 0.000 0.659 104 G HN 0.573 nan 8.290 nan 0.000 0.533 105 Y N -2.013 118.393 120.300 0.177 0.000 2.609 105 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 105 Y C -0.640 175.442 175.900 0.302 0.000 1.129 105 Y CA -1.905 56.315 58.100 0.201 0.000 1.040 105 Y CB 0.595 39.159 38.460 0.173 0.000 1.310 105 Y HN -0.036 nan 8.280 nan 0.000 0.460 106 D N 3.161 123.731 120.400 0.283 0.000 2.493 106 D HA 0.044 4.684 4.640 -0.000 0.000 0.240 106 D C -0.079 176.171 176.300 -0.084 0.000 1.142 106 D CA 0.515 54.581 54.000 0.110 0.000 0.872 106 D CB 0.850 41.712 40.800 0.102 0.000 1.173 106 D HN 0.830 nan 8.370 nan 0.000 0.467 107 M N 4.078 123.432 119.600 -0.409 0.000 2.269 107 M HA 0.135 4.615 4.480 -0.000 0.000 0.350 107 M C -2.360 173.625 176.300 -0.525 0.000 1.429 107 M CA -0.640 54.026 55.300 -1.058 0.000 1.063 107 M CB 0.652 32.627 32.600 -1.043 0.000 1.841 107 M HN 0.006 nan 8.290 nan 0.000 0.455 108 P HA 0.077 nan 4.420 nan 0.000 0.276 108 P C 0.258 177.381 177.300 -0.295 0.000 1.230 108 P CA -0.495 62.463 63.100 -0.237 0.000 0.776 108 P CB 0.838 32.452 31.700 -0.144 0.000 0.888 109 C N 3.491 122.673 119.300 -0.197 0.000 2.363 109 C HA -0.224 4.236 4.460 -0.000 0.000 0.274 109 C C 2.276 177.060 174.990 -0.344 0.000 1.183 109 C CA 2.219 61.128 59.018 -0.182 0.000 1.771 109 C CB -1.526 26.222 27.740 0.013 0.000 2.059 109 C HN 0.719 nan 8.230 nan 0.000 0.455 110 D N 0.472 120.555 120.400 -0.527 0.000 2.144 110 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 110 D C 2.150 178.142 176.300 -0.514 0.000 0.984 110 D CA 1.812 55.263 54.000 -0.915 0.000 0.834 110 D CB -0.891 39.161 40.800 -1.248 0.000 0.955 110 D HN 0.466 nan 8.370 nan 0.000 0.465 111 V N 1.109 120.777 119.914 -0.410 0.000 2.295 111 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 111 V C 2.675 178.517 176.094 -0.419 0.000 1.049 111 V CA 1.388 63.476 62.300 -0.353 0.000 1.024 111 V CB -0.728 30.908 31.823 -0.311 0.000 0.648 111 V HN 0.152 nan 8.190 nan 0.000 0.447 112 L N 1.129 122.059 121.223 -0.487 0.000 2.079 112 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 112 L C 2.380 178.833 176.870 -0.696 0.000 1.081 112 L CA 2.415 56.924 54.840 -0.551 0.000 0.752 112 L CB -1.002 40.695 42.059 -0.603 0.000 0.896 112 L HN 0.216 nan 8.230 nan 0.000 0.433 113 A N -0.484 121.898 122.820 -0.730 0.000 1.873 113 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 113 A C 2.465 179.708 177.584 -0.570 0.000 1.186 113 A CA 1.860 53.545 52.037 -0.587 0.000 0.616 113 A CB -0.658 18.286 19.000 -0.093 0.000 0.823 113 A HN 0.520 nan 8.150 nan 0.000 0.442 114 K N -0.593 119.338 120.400 -0.782 0.000 2.032 114 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 114 K C 2.309 178.588 176.600 -0.536 0.000 1.048 114 K CA 1.868 57.554 56.287 -1.002 0.000 0.927 114 K CB -0.176 31.880 32.500 -0.739 0.000 0.712 114 K HN 0.279 nan 8.250 nan 0.000 0.441 115 R N 0.580 120.846 120.500 -0.390 0.000 2.083 115 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 115 R C 2.124 178.290 176.300 -0.224 0.000 1.137 115 R CA 1.851 57.797 56.100 -0.255 0.000 0.951 115 R CB -0.381 29.797 30.300 -0.202 0.000 0.851 115 R HN 0.247 nan 8.270 nan 0.000 0.434 116 M N -0.186 119.269 119.600 -0.242 0.000 2.229 116 M HA 0.062 4.542 4.480 -0.000 0.000 0.264 116 M C 2.166 178.399 176.300 -0.112 0.000 1.063 116 M CA 1.624 56.844 55.300 -0.134 0.000 1.114 116 M CB -1.117 31.446 32.600 -0.061 0.000 1.387 116 M HN 0.338 nan 8.290 nan 0.000 0.420 117 A N 0.608 123.329 122.820 -0.166 0.000 1.897 117 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 117 A C 2.020 179.520 177.584 -0.140 0.000 1.181 117 A CA 1.747 53.717 52.037 -0.112 0.000 0.620 117 A CB -1.022 17.878 19.000 -0.166 0.000 0.821 117 A HN 0.595 nan 8.150 nan 0.000 0.443 118 N N -0.489 118.097 118.700 -0.190 0.000 2.149 118 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 118 N C 1.434 176.819 175.510 -0.209 0.000 1.019 118 N CA 1.112 54.063 53.050 -0.166 0.000 0.857 118 N CB -0.182 38.212 38.487 -0.155 0.000 0.997 118 N HN 0.256 nan 8.380 nan 0.000 0.426 119 L N 0.747 121.826 121.223 -0.240 0.000 2.083 119 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 119 L C 2.272 178.693 176.870 -0.748 0.000 1.083 119 L CA 1.482 56.095 54.840 -0.377 0.000 0.752 119 L CB -0.700 41.222 42.059 -0.229 0.000 0.899 119 L HN 0.044 nan 8.230 nan 0.000 0.433 120 S N -1.303 114.123 115.700 -0.456 0.000 2.371 120 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 120 S C 1.843 176.255 174.600 -0.312 0.000 1.029 120 S CA 0.643 58.602 58.200 -0.402 0.000 0.978 120 S CB -0.228 62.928 63.200 -0.073 0.000 0.833 120 S HN 0.458 nan 8.310 nan 0.000 0.466 121 Q N 1.312 120.995 119.800 -0.196 0.000 2.173 121 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 121 Q C 1.957 177.874 176.000 -0.139 0.000 0.989 121 Q CA 1.489 57.230 55.803 -0.103 0.000 0.872 121 Q CB -0.473 28.226 28.738 -0.065 0.000 0.909 121 Q HN 0.569 nan 8.270 nan 0.000 0.420 122 I N 0.024 120.436 120.570 -0.262 0.000 2.179 122 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 122 I C 1.874 177.931 176.117 -0.101 0.000 1.088 122 I CA 1.137 62.316 61.300 -0.201 0.000 1.357 122 I CB -0.523 37.330 38.000 -0.246 0.000 1.051 122 I HN 0.158 nan 8.210 nan 0.000 0.409 123 Y N 0.386 120.656 120.300 -0.051 0.000 2.483 123 Y HA -0.173 4.377 4.550 -0.000 0.000 0.291 123 Y C 2.738 178.600 175.900 -0.062 0.000 1.143 123 Y CA 0.767 58.817 58.100 -0.084 0.000 1.289 123 Y CB -1.868 36.536 38.460 -0.092 0.000 0.983 123 Y HN 0.120 nan 8.280 nan 0.000 0.556 124 T N -0.835 113.752 114.554 0.054 0.000 3.023 124 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 124 T C 1.847 176.523 174.700 -0.041 0.000 1.093 124 T CA 1.308 63.411 62.100 0.006 0.000 1.129 124 T CB 0.063 68.931 68.868 0.000 0.000 0.899 124 T HN 0.438 nan 8.240 nan 0.000 0.491 125 Q N -0.323 119.465 119.800 -0.020 0.000 2.471 125 Q HA 0.190 4.530 4.340 -0.000 0.000 0.241 125 Q C 0.328 176.338 176.000 0.017 0.000 0.886 125 Q CA -0.045 55.743 55.803 -0.026 0.000 0.953 125 Q CB 0.650 29.383 28.738 -0.007 0.000 1.108 125 Q HN 0.233 nan 8.270 nan 0.000 0.575 126 R N 0.195 120.735 120.500 0.066 0.000 2.340 126 R HA 0.301 4.641 4.340 -0.000 0.000 0.300 126 R C 0.427 176.806 176.300 0.131 0.000 1.069 126 R CA 0.326 56.511 56.100 0.142 0.000 0.984 126 R CB 1.232 31.679 30.300 0.244 0.000 1.003 126 R HN 0.206 nan 8.270 nan 0.000 0.459 127 A N 3.461 126.374 122.820 0.156 0.000 2.014 127 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 127 A C 1.701 179.374 177.584 0.150 0.000 1.163 127 A CA 0.908 53.017 52.037 0.119 0.000 0.652 127 A CB -0.450 18.605 19.000 0.091 0.000 0.808 127 A HN 0.916 nan 8.150 nan 0.000 0.449 128 Y N -3.021 117.285 120.300 0.009 0.000 2.519 128 Y HA 0.381 4.931 4.550 -0.000 0.000 0.287 128 Y C 0.707 176.600 175.900 -0.013 0.000 1.128 128 Y CA -0.306 57.793 58.100 -0.003 0.000 1.282 128 Y CB -0.026 38.431 38.460 -0.004 0.000 1.027 128 Y HN 0.037 nan 8.280 nan 0.000 0.551 129 M N 3.566 122.787 119.600 -0.632 0.000 2.157 129 M HA 0.278 4.758 4.480 -0.000 0.000 0.354 129 M C -0.161 175.972 176.300 -0.279 0.000 1.170 129 M CA -0.504 54.437 55.300 -0.598 0.000 1.060 129 M CB 1.432 33.697 32.600 -0.559 0.000 1.615 129 M HN 0.404 nan 8.290 nan 0.000 0.460 130 R N 3.451 123.775 120.500 -0.293 0.000 2.500 130 R HA 0.729 5.069 4.340 -0.000 0.000 0.277 130 R C -2.769 173.417 176.300 -0.189 0.000 1.026 130 R CA -1.437 54.565 56.100 -0.164 0.000 1.058 130 R CB 0.028 30.252 30.300 -0.126 0.000 1.078 130 R HN 0.254 nan 8.270 nan 0.000 0.509 131 P HA 0.075 nan 4.420 nan 0.000 0.272 131 P C -0.820 176.460 177.300 -0.033 0.000 1.230 131 P CA -0.367 62.764 63.100 0.051 0.000 0.788 131 P CB 0.551 32.297 31.700 0.077 0.000 0.949 132 L N 1.293 122.522 121.223 0.010 0.000 2.276 132 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 132 L C 1.419 178.269 176.870 -0.034 0.000 1.061 132 L CA -0.336 54.484 54.840 -0.033 0.000 0.807 132 L CB 0.665 42.721 42.059 -0.006 0.000 1.177 132 L HN 0.512 nan 8.230 nan 0.000 0.429 133 G N 4.130 112.910 108.800 -0.034 0.000 3.197 133 G HA2 0.370 4.330 3.960 -0.000 0.000 0.257 133 G HA3 0.370 4.330 3.960 -0.000 0.000 0.257 133 G C -0.109 174.763 174.900 -0.048 0.000 0.835 133 G CA 0.025 45.101 45.100 -0.040 0.000 2.001 133 G HN 0.427 nan 8.290 nan 0.000 0.625 134 V N -1.563 118.304 119.914 -0.079 0.000 3.188 134 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 134 V C -0.765 175.270 176.094 -0.099 0.000 1.232 134 V CA -1.600 60.663 62.300 -0.060 0.000 1.043 134 V CB 2.113 33.927 31.823 -0.016 0.000 1.068 134 V HN 0.106 nan 8.190 nan 0.000 0.439 135 I N 2.383 122.913 120.570 -0.067 0.000 2.436 135 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 135 I C -1.026 175.060 176.117 -0.052 0.000 1.010 135 I CA -0.603 60.666 61.300 -0.052 0.000 1.098 135 I CB 1.965 39.946 38.000 -0.032 0.000 1.266 135 I HN 0.493 nan 8.210 nan 0.000 0.434 136 L N 5.726 126.919 121.223 -0.051 0.000 2.313 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 136 L C -0.345 176.362 176.870 -0.271 0.000 1.013 136 L CA -0.453 54.251 54.840 -0.228 0.000 0.816 136 L CB 1.743 43.643 42.059 -0.266 0.000 1.236 136 L HN 0.492 nan 8.230 nan 0.000 0.419 137 T N 2.870 117.198 114.554 -0.377 0.000 2.772 137 T HA 0.573 4.923 4.350 -0.000 0.000 0.288 137 T C -0.559 173.909 174.700 -0.387 0.000 0.994 137 T CA -0.248 61.717 62.100 -0.224 0.000 0.951 137 T CB 0.408 69.196 68.868 -0.132 0.000 0.933 137 T HN 0.098 nan 8.240 nan 0.000 0.447 138 F N 2.721 122.712 119.950 0.068 0.000 2.443 138 F HA 0.676 5.203 4.527 -0.000 0.000 0.335 138 F C 0.353 176.179 175.800 0.043 0.000 1.104 138 F CA -0.941 57.073 58.000 0.025 0.000 1.013 138 F CB 1.600 40.627 39.000 0.045 0.000 1.136 138 F HN 0.334 nan 8.300 nan 0.000 0.470 139 V N -0.097 119.886 119.914 0.116 0.000 3.007 139 V HA 0.981 5.101 4.120 -0.000 0.000 0.311 139 V C -0.658 175.460 176.094 0.039 0.000 1.120 139 V CA -0.698 61.653 62.300 0.084 0.000 0.980 139 V CB 1.395 33.245 31.823 0.046 0.000 1.033 139 V HN 0.996 nan 8.190 nan 0.000 0.429 140 S N 1.192 116.944 115.700 0.085 0.000 2.655 140 S HA 0.578 5.048 4.470 -0.000 0.000 0.263 140 S C -1.393 173.260 174.600 0.087 0.000 1.091 140 S CA -0.184 58.064 58.200 0.080 0.000 0.865 140 S CB 1.320 64.551 63.200 0.053 0.000 1.146 140 S HN 1.736 nan 8.310 nan 0.000 0.482 141 V N 2.056 122.017 119.914 0.079 0.000 2.225 141 V HA 0.389 4.509 4.120 -0.000 0.000 0.264 141 V C -0.063 176.071 176.094 0.067 0.000 1.067 141 V CA -0.338 62.006 62.300 0.073 0.000 0.903 141 V CB -0.233 31.632 31.823 0.069 0.000 1.136 141 V HN 0.936 nan 8.190 nan 0.000 0.456 142 D N 2.437 122.878 120.400 0.069 0.000 2.548 142 D HA -0.091 4.549 4.640 -0.000 0.000 0.231 142 D C 1.478 177.807 176.300 0.048 0.000 1.142 142 D CA 0.335 54.367 54.000 0.053 0.000 0.866 142 D CB 0.892 41.724 40.800 0.053 0.000 1.190 142 D HN 0.773 nan 8.370 nan 0.000 0.469 143 E N 4.089 124.314 120.200 0.043 0.000 2.482 143 E HA -0.114 4.236 4.350 -0.000 0.000 0.200 143 E C 1.597 178.210 176.600 0.022 0.000 1.147 143 E CA 0.009 56.430 56.400 0.035 0.000 0.912 143 E CB -0.442 29.280 29.700 0.036 0.000 0.938 143 E HN 0.599 nan 8.360 nan 0.000 0.519 144 L N 0.421 121.667 121.223 0.038 0.000 2.566 144 L HA -0.401 3.939 4.340 -0.000 0.000 0.214 144 L C 1.458 178.364 176.870 0.060 0.000 1.087 144 L CA 1.659 56.533 54.840 0.057 0.000 0.838 144 L CB -1.892 40.222 42.059 0.092 0.000 0.889 144 L HN 0.671 nan 8.230 nan 0.000 0.452 145 G N -1.861 106.974 108.800 0.059 0.000 2.587 145 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.212 145 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.212 145 G C -2.682 172.259 174.900 0.069 0.000 1.327 145 G CA -0.536 44.597 45.100 0.056 0.000 0.898 145 G HN 0.085 nan 8.290 nan 0.000 0.551 146 P HA 0.370 nan 4.420 nan 0.000 0.260 146 P C -0.385 176.960 177.300 0.075 0.000 1.172 146 P CA 0.743 63.879 63.100 0.060 0.000 0.760 146 P CB 0.809 32.532 31.700 0.038 0.000 0.773 147 S N 2.845 118.608 115.700 0.105 0.000 2.541 147 S HA 0.633 5.103 4.470 -0.000 0.000 0.280 147 S C -0.548 174.135 174.600 0.139 0.000 1.112 147 S CA -0.535 57.757 58.200 0.152 0.000 0.925 147 S CB 0.980 64.382 63.200 0.337 0.000 1.067 147 S HN 0.225 nan 8.310 nan 0.000 0.479 148 I N 2.876 123.447 120.570 0.002 0.000 2.468 148 I HA 0.446 4.616 4.170 -0.000 0.000 0.285 148 I C -1.694 174.353 176.117 -0.117 0.000 1.039 148 I CA -0.575 60.745 61.300 0.032 0.000 1.074 148 I CB 1.332 39.341 38.000 0.016 0.000 1.228 148 I HN 0.562 nan 8.210 nan 0.000 0.436 149 Y N 4.840 125.299 120.300 0.265 0.000 2.406 149 Y HA 0.531 5.081 4.550 -0.000 0.000 0.340 149 Y C -0.224 175.927 175.900 0.417 0.000 0.975 149 Y CA -0.737 57.568 58.100 0.342 0.000 1.056 149 Y CB 2.410 41.049 38.460 0.298 0.000 1.210 149 Y HN 0.428 nan 8.280 nan 0.000 0.448 150 K N 1.668 122.403 120.400 0.559 0.000 2.371 150 K HA 0.743 5.063 4.320 -0.000 0.000 0.251 150 K C -1.012 175.881 176.600 0.489 0.000 0.934 150 K CA -0.570 55.976 56.287 0.433 0.000 0.798 150 K CB 1.707 34.351 32.500 0.240 0.000 1.204 150 K HN 0.743 nan 8.250 nan 0.000 0.427 151 T N -0.342 114.447 114.554 0.393 0.000 2.916 151 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 151 T C -0.821 174.017 174.700 0.231 0.000 1.055 151 T CA -0.751 61.571 62.100 0.370 0.000 1.009 151 T CB 1.562 70.627 68.868 0.329 0.000 1.118 151 T HN 0.666 nan 8.240 nan 0.000 0.497 152 D N 0.466 120.993 120.400 0.212 0.000 2.727 152 D HA 0.536 5.176 4.640 -0.000 0.000 0.264 152 D C -2.408 173.836 176.300 -0.092 0.000 1.101 152 D CA -2.082 51.913 54.000 -0.009 0.000 1.122 152 D CB 0.197 41.047 40.800 0.083 0.000 1.390 152 D HN 0.270 nan 8.370 nan 0.000 0.606 153 P HA 0.170 nan 4.420 nan 0.000 0.237 153 P C 0.620 177.944 177.300 0.040 0.000 1.178 153 P CA 0.817 63.803 63.100 -0.190 0.000 0.766 153 P CB 0.122 31.615 31.700 -0.344 0.000 0.876 154 A N -0.439 122.501 122.820 0.200 0.000 2.169 154 A HA 0.420 4.740 4.320 -0.000 0.000 0.212 154 A C 1.728 179.438 177.584 0.209 0.000 1.153 154 A CA 0.877 53.088 52.037 0.291 0.000 0.756 154 A CB -1.133 18.117 19.000 0.417 0.000 0.813 154 A HN 0.233 nan 8.150 nan 0.000 0.471 155 G N -2.423 106.489 108.800 0.186 0.000 2.141 155 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 155 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 155 G C -0.011 175.032 174.900 0.239 0.000 0.982 155 G CA 0.315 45.496 45.100 0.136 0.000 0.662 155 G HN 0.897 nan 8.290 nan 0.000 0.527 156 Y N 0.928 121.340 120.300 0.188 0.000 2.320 156 Y HA 0.672 5.222 4.550 -0.000 0.000 0.324 156 Y C -0.037 176.061 175.900 0.330 0.000 1.190 156 Y CA -1.148 57.093 58.100 0.235 0.000 1.215 156 Y CB 0.852 39.435 38.460 0.206 0.000 1.221 156 Y HN 0.825 nan 8.280 nan 0.000 0.486 157 Y N 3.943 124.098 120.300 -0.240 0.000 2.592 157 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 157 Y C -2.245 173.529 175.900 -0.211 0.000 1.136 157 Y CA -1.530 56.560 58.100 -0.017 0.000 1.042 157 Y CB 0.753 39.250 38.460 0.061 0.000 1.325 157 Y HN 0.744 nan 8.280 nan 0.000 0.457 158 V N 1.308 121.038 119.914 -0.306 0.000 3.282 158 V HA 0.881 5.001 4.120 -0.000 0.000 0.295 158 V C -0.810 175.107 176.094 -0.294 0.000 1.451 158 V CA -0.161 61.835 62.300 -0.507 0.000 1.062 158 V CB 2.083 33.604 31.823 -0.504 0.000 1.128 158 V HN 1.565 nan 8.190 nan 0.000 0.456 159 G N 1.619 110.118 108.800 -0.501 0.000 2.367 159 G HA2 0.665 4.625 3.960 -0.000 0.000 0.314 159 G HA3 0.665 4.625 3.960 -0.000 0.000 0.314 159 G C -1.774 172.757 174.900 -0.615 0.000 1.130 159 G CA -0.244 44.351 45.100 -0.842 0.000 0.864 159 G HN 0.631 nan 8.290 nan 0.000 0.486 160 Y N -0.285 119.809 120.300 -0.344 0.000 2.598 160 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 160 Y C 1.382 177.192 175.900 -0.151 0.000 1.038 160 Y CA -1.062 56.935 58.100 -0.171 0.000 1.100 160 Y CB 2.533 40.934 38.460 -0.098 0.000 1.281 160 Y HN 0.493 nan 8.280 nan 0.000 0.488 161 K N 1.087 121.533 120.400 0.076 0.000 2.243 161 K HA 0.464 4.784 4.320 -0.000 0.000 0.201 161 K C -0.098 176.515 176.600 0.022 0.000 1.051 161 K CA 0.939 57.239 56.287 0.020 0.000 0.970 161 K CB 0.356 32.866 32.500 0.018 0.000 0.755 161 K HN 0.614 nan 8.250 nan 0.000 0.465 162 A N 0.063 122.921 122.820 0.063 0.000 2.583 162 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 162 A C -1.119 176.461 177.584 -0.007 0.000 1.045 162 A CA -0.588 51.456 52.037 0.011 0.000 0.672 162 A CB 1.797 20.790 19.000 -0.012 0.000 1.283 162 A HN -0.072 nan 8.150 nan 0.000 0.419 163 T N -1.033 113.457 114.554 -0.107 0.000 2.802 163 T HA 0.822 5.172 4.350 -0.000 0.000 0.311 163 T C -1.451 173.149 174.700 -0.167 0.000 1.405 163 T CA 0.440 62.392 62.100 -0.247 0.000 1.016 163 T CB 1.465 69.896 68.868 -0.728 0.000 1.352 163 T HN 2.437 nan 8.240 nan 0.000 0.498 164 A N 1.451 124.177 122.820 -0.158 0.000 2.539 164 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 164 A C -0.824 176.709 177.584 -0.085 0.000 1.073 164 A CA -0.613 51.372 52.037 -0.087 0.000 0.700 164 A CB 2.002 20.983 19.000 -0.031 0.000 1.296 164 A HN 0.829 nan 8.150 nan 0.000 0.405 165 T N -0.007 114.512 114.554 -0.058 0.000 2.956 165 T HA 0.834 5.184 4.350 -0.000 0.000 0.312 165 T C -0.050 174.634 174.700 -0.027 0.000 1.151 165 T CA 0.122 62.199 62.100 -0.039 0.000 1.024 165 T CB 1.726 70.565 68.868 -0.049 0.000 1.140 165 T HN 2.435 nan 8.240 nan 0.000 0.473 166 G N 2.617 111.412 108.800 -0.009 0.000 2.359 166 G HA2 0.213 4.173 3.960 -0.000 0.000 0.303 166 G HA3 0.213 4.173 3.960 -0.000 0.000 0.303 166 G C -2.744 172.159 174.900 0.006 0.000 1.293 166 G CA -0.730 44.363 45.100 -0.012 0.000 0.964 166 G HN 0.460 nan 8.290 nan 0.000 0.531 167 P HA 0.018 nan 4.420 nan 0.000 0.215 167 P C 1.152 178.461 177.300 0.016 0.000 1.153 167 P CA 1.398 64.506 63.100 0.013 0.000 0.853 167 P CB 0.113 31.817 31.700 0.007 0.000 0.788 168 K N -0.034 120.374 120.400 0.015 0.000 2.684 168 K HA 0.047 4.367 4.320 -0.000 0.000 0.215 168 K C 1.670 178.282 176.600 0.020 0.000 1.073 168 K CA -0.137 56.162 56.287 0.019 0.000 1.197 168 K CB -0.063 32.452 32.500 0.025 0.000 0.955 168 K HN 0.096 nan 8.250 nan 0.000 0.473 169 Q N 1.471 121.281 119.800 0.017 0.000 2.077 169 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 169 Q C 1.767 177.778 176.000 0.019 0.000 0.989 169 Q CA 1.941 57.752 55.803 0.013 0.000 0.853 169 Q CB 0.184 28.931 28.738 0.015 0.000 0.907 169 Q HN 0.309 nan 8.270 nan 0.000 0.418 170 Q N 0.556 120.369 119.800 0.022 0.000 2.061 170 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 170 Q C 1.772 177.790 176.000 0.029 0.000 0.984 170 Q CA 2.311 58.129 55.803 0.024 0.000 0.846 170 Q CB -0.111 28.640 28.738 0.021 0.000 0.902 170 Q HN 0.458 nan 8.270 nan 0.000 0.421 171 E N -0.187 120.030 120.200 0.028 0.000 2.051 171 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 171 E C 1.868 178.494 176.600 0.043 0.000 0.991 171 E CA 1.473 57.892 56.400 0.033 0.000 0.799 171 E CB -0.294 29.423 29.700 0.028 0.000 0.748 171 E HN 0.377 nan 8.360 nan 0.000 0.449 172 I N 0.901 121.497 120.570 0.043 0.000 2.163 172 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 172 I C 2.072 178.220 176.117 0.052 0.000 1.085 172 I CA 1.509 62.841 61.300 0.053 0.000 1.347 172 I CB -1.757 36.268 38.000 0.041 0.000 1.044 172 I HN 0.121 nan 8.210 nan 0.000 0.408 173 T N 1.414 115.991 114.554 0.039 0.000 2.652 173 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 173 T C 1.951 176.685 174.700 0.056 0.000 1.039 173 T CA 2.658 64.782 62.100 0.041 0.000 1.153 173 T CB -0.577 68.312 68.868 0.035 0.000 0.863 173 T HN 0.589 nan 8.240 nan 0.000 0.428 174 T N 1.436 116.021 114.554 0.053 0.000 2.867 174 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 174 T C 1.894 176.639 174.700 0.075 0.000 1.057 174 T CA 1.186 63.321 62.100 0.057 0.000 1.136 174 T CB -0.483 68.413 68.868 0.046 0.000 0.874 174 T HN 0.309 nan 8.240 nan 0.000 0.466 175 N N 1.736 120.486 118.700 0.084 0.000 2.043 175 N HA -0.077 4.663 4.740 -0.000 0.000 0.193 175 N C 1.936 177.537 175.510 0.151 0.000 1.037 175 N CA 1.437 54.560 53.050 0.122 0.000 0.851 175 N CB -0.413 38.153 38.487 0.131 0.000 1.027 175 N HN 0.448 nan 8.380 nan 0.000 0.422 176 L N 1.063 122.352 121.223 0.109 0.000 2.017 176 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 176 L C 2.485 179.427 176.870 0.119 0.000 1.073 176 L CA 1.106 55.998 54.840 0.086 0.000 0.745 176 L CB -0.512 41.577 42.059 0.051 0.000 0.894 176 L HN 0.217 nan 8.230 nan 0.000 0.432 177 E N 0.309 120.568 120.200 0.097 0.000 2.086 177 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 177 E C 1.891 178.552 176.600 0.101 0.000 1.012 177 E CA 1.892 58.345 56.400 0.089 0.000 0.812 177 E CB -0.237 29.505 29.700 0.070 0.000 0.743 177 E HN 0.572 nan 8.360 nan 0.000 0.453 178 N N -0.244 118.524 118.700 0.112 0.000 2.025 178 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 178 N C 1.289 176.878 175.510 0.132 0.000 1.044 178 N CA 0.397 53.512 53.050 0.108 0.000 0.851 178 N CB -0.286 38.267 38.487 0.110 0.000 1.036 178 N HN 0.198 nan 8.380 nan 0.000 0.422 187 E N 2.106 121.925 120.200 -0.635 0.000 2.097 187 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 187 E C 2.027 178.547 176.600 -0.134 0.000 1.000 187 E CA 2.392 58.453 56.400 -0.564 0.000 0.804 187 E CB -0.025 29.232 29.700 -0.739 0.000 0.740 187 E HN -0.076 nan 8.360 nan 0.000 0.454 188 K N 0.078 120.425 120.400 -0.087 0.000 2.155 188 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 188 K C 2.088 178.751 176.600 0.107 0.000 1.052 188 K CA 0.510 56.808 56.287 0.019 0.000 0.948 188 K CB -0.281 32.229 32.500 0.015 0.000 0.728 188 K HN 0.083 nan 8.250 nan 0.000 0.448 189 V N 0.975 120.951 119.914 0.103 0.000 2.358 189 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 189 V C 2.422 178.629 176.094 0.188 0.000 1.047 189 V CA 1.234 63.603 62.300 0.115 0.000 1.035 189 V CB -0.373 31.505 31.823 0.092 0.000 0.658 189 V HN -0.060 nan 8.190 nan 0.000 0.452 190 V N -0.040 120.000 119.914 0.212 0.000 2.407 190 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 190 V C 2.379 178.584 176.094 0.185 0.000 1.055 190 V CA 2.030 64.459 62.300 0.215 0.000 1.049 190 V CB -0.696 31.300 31.823 0.288 0.000 0.662 190 V HN 0.620 nan 8.190 nan 0.000 0.455 191 E N -0.495 119.803 120.200 0.163 0.000 2.072 191 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 191 E C 2.044 178.756 176.600 0.188 0.000 0.985 191 E CA 1.476 57.959 56.400 0.139 0.000 0.801 191 E CB -0.244 29.512 29.700 0.094 0.000 0.750 191 E HN 0.619 nan 8.360 nan 0.000 0.452 192 F N 1.837 121.835 119.950 0.080 0.000 2.095 192 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 192 F C 2.142 178.032 175.800 0.149 0.000 1.104 192 F CA 1.435 59.508 58.000 0.121 0.000 1.232 192 F CB -0.594 38.441 39.000 0.058 0.000 0.987 192 F HN -0.051 nan 8.300 nan 0.000 0.475 193 A N 1.298 124.430 122.820 0.521 0.000 1.859 193 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 193 A C 2.360 180.053 177.584 0.182 0.000 1.198 193 A CA 2.445 54.687 52.037 0.342 0.000 0.629 193 A CB -1.440 17.691 19.000 0.218 0.000 0.830 193 A HN 0.518 nan 8.150 nan 0.000 0.446 194 I N -0.680 119.977 120.570 0.146 0.000 2.264 194 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 194 I C 2.613 178.804 176.117 0.125 0.000 1.111 194 I CA 1.685 63.062 61.300 0.128 0.000 1.382 194 I CB -0.918 37.154 38.000 0.119 0.000 1.060 194 I HN 0.292 nan 8.210 nan 0.000 0.418 195 T N -0.341 114.239 114.554 0.042 0.000 2.595 195 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 195 T C 1.878 176.496 174.700 -0.137 0.000 1.058 195 T CA 1.500 63.553 62.100 -0.077 0.000 1.166 195 T CB -0.510 68.244 68.868 -0.189 0.000 0.863 195 T HN 0.390 nan 8.240 nan 0.000 0.415 196 H N 0.237 119.172 119.070 -0.225 0.000 2.422 196 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 196 H C 2.340 177.648 175.328 -0.034 0.000 1.098 196 H CA 1.725 57.666 56.048 -0.179 0.000 1.315 196 H CB -0.320 29.271 29.762 -0.285 0.000 1.382 196 H HN 0.275 nan 8.280 nan 0.000 0.523 197 M N 0.810 120.496 119.600 0.144 0.000 2.202 197 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 197 M C 1.963 178.391 176.300 0.213 0.000 1.063 197 M CA 1.396 56.808 55.300 0.187 0.000 1.097 197 M CB -0.268 32.458 32.600 0.211 0.000 1.382 197 M HN 0.127 nan 8.290 nan 0.000 0.413 198 I N -0.212 120.447 120.570 0.148 0.000 2.233 198 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 198 I C 1.648 177.720 176.117 -0.076 0.000 1.093 198 I CA 1.093 62.377 61.300 -0.026 0.000 1.380 198 I CB -0.794 37.154 38.000 -0.088 0.000 1.067 198 I HN 0.235 nan 8.210 nan 0.000 0.413 199 D N 1.466 121.816 120.400 -0.082 0.000 2.123 199 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 199 D C 2.191 178.467 176.300 -0.040 0.000 0.992 199 D CA 1.657 55.603 54.000 -0.090 0.000 0.833 199 D CB -0.252 40.463 40.800 -0.141 0.000 0.954 199 D HN 0.352 nan 8.370 nan 0.000 0.455 200 A N 0.253 123.074 122.820 0.001 0.000 1.897 200 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 200 A C 2.209 179.803 177.584 0.017 0.000 1.181 200 A CA 0.707 52.759 52.037 0.024 0.000 0.620 200 A CB -0.511 18.523 19.000 0.056 0.000 0.821 200 A HN 0.209 nan 8.150 nan 0.000 0.443 201 L N -1.006 120.230 121.223 0.022 0.000 2.509 201 L HA 0.161 4.500 4.340 -0.000 0.000 0.222 201 L C 1.559 178.402 176.870 -0.046 0.000 1.123 201 L CA 0.465 55.314 54.840 0.014 0.000 0.856 201 L CB -0.470 41.636 42.059 0.079 0.000 0.985 201 L HN 0.568 nan 8.230 nan 0.000 0.456 202 G N 1.548 110.303 108.800 -0.075 0.000 2.323 202 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.292 202 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.292 202 G C 0.067 174.872 174.900 -0.158 0.000 1.040 202 G CA 0.645 45.684 45.100 -0.102 0.000 0.942 202 G HN 0.339 nan 8.290 nan 0.000 0.506 203 T N -0.955 113.434 114.554 -0.275 0.000 2.903 203 T HA 0.580 4.930 4.350 -0.000 0.000 0.299 203 T C -0.595 173.699 174.700 -0.676 0.000 1.093 203 T CA -0.669 61.184 62.100 -0.411 0.000 1.002 203 T CB 2.394 71.015 68.868 -0.412 0.000 1.127 203 T HN 0.243 nan 8.240 nan 0.000 0.488 204 E N 0.729 120.617 120.200 -0.521 0.000 2.231 204 E HA 0.634 4.984 4.350 -0.000 0.000 0.277 204 E C -1.477 174.848 176.600 -0.459 0.000 0.999 204 E CA -0.458 55.684 56.400 -0.430 0.000 0.827 204 E CB 0.636 30.221 29.700 -0.191 0.000 1.101 204 E HN 0.442 nan 8.360 nan 0.000 0.393 205 F N 1.456 121.401 119.950 -0.008 0.000 2.522 205 F HA 0.435 4.962 4.527 -0.000 0.000 0.324 205 F C 0.617 176.417 175.800 0.000 0.000 1.077 205 F CA -0.978 57.020 58.000 -0.003 0.000 0.944 205 F CB 1.872 40.872 39.000 0.000 0.000 1.175 205 F HN 0.441 nan 8.300 nan 0.000 0.468 206 S N 0.802 116.631 115.700 0.215 0.000 2.745 206 S HA 0.301 4.771 4.470 -0.000 0.000 0.292 206 S C 0.748 175.407 174.600 0.099 0.000 1.133 206 S CA -0.858 57.412 58.200 0.116 0.000 0.998 206 S CB 1.458 64.705 63.200 0.078 0.000 1.087 206 S HN 0.804 nan 8.310 nan 0.000 0.551 207 K N 0.255 120.693 120.400 0.063 0.000 2.519 207 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 207 K C 0.125 176.742 176.600 0.028 0.000 1.041 207 K CA 1.128 57.442 56.287 0.044 0.000 0.954 207 K CB -0.548 31.974 32.500 0.036 0.000 0.774 207 K HN 0.474 nan 8.250 nan 0.000 0.480 208 N N 0.776 119.496 118.700 0.033 0.000 2.235 208 N HA 0.029 4.769 4.740 -0.000 0.000 0.231 208 N C -0.362 175.158 175.510 0.017 0.000 1.177 208 N CA 0.048 53.110 53.050 0.020 0.000 0.874 208 N CB 0.975 39.476 38.487 0.023 0.000 1.097 208 N HN 0.212 nan 8.380 nan 0.000 0.518 209 D N 0.134 120.547 120.400 0.022 0.000 2.389 209 D HA 0.219 4.859 4.640 -0.000 0.000 0.206 209 D C 0.662 176.873 176.300 -0.150 0.000 1.055 209 D CA 0.265 54.275 54.000 0.015 0.000 0.856 209 D CB 1.436 42.350 40.800 0.191 0.000 0.957 209 D HN 0.176 nan 8.370 nan 0.000 0.509 210 L N 0.020 121.142 121.223 -0.168 0.000 2.271 210 L HA 0.539 4.879 4.340 -0.000 0.000 0.265 210 L C -0.254 176.544 176.870 -0.120 0.000 1.013 210 L CA -0.798 53.901 54.840 -0.236 0.000 0.820 210 L CB 2.342 44.235 42.059 -0.277 0.000 1.352 210 L HN -0.259 nan 8.230 nan 0.000 0.443 211 E N 0.219 120.350 120.200 -0.114 0.000 2.291 211 E HA 0.560 4.910 4.350 -0.000 0.000 0.276 211 E C -2.005 174.560 176.600 -0.060 0.000 0.896 211 E CA -0.444 55.917 56.400 -0.066 0.000 0.774 211 E CB 2.541 32.211 29.700 -0.052 0.000 1.227 211 E HN 0.259 nan 8.360 nan 0.000 0.413 212 V N 2.208 122.096 119.914 -0.044 0.000 2.789 212 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 212 V C 0.158 176.194 176.094 -0.097 0.000 1.073 212 V CA -0.575 61.698 62.300 -0.044 0.000 0.921 212 V CB 2.009 33.828 31.823 -0.006 0.000 1.009 212 V HN 0.721 nan 8.190 nan 0.000 0.426 213 G N 1.755 110.483 108.800 -0.119 0.000 2.591 213 G HA2 0.712 4.672 3.960 -0.000 0.000 0.306 213 G HA3 0.712 4.672 3.960 -0.000 0.000 0.306 213 G C -1.632 173.016 174.900 -0.419 0.000 1.334 213 G CA -0.610 44.316 45.100 -0.289 0.000 0.981 213 G HN 0.603 nan 8.290 nan 0.000 0.491 214 V N 0.387 119.704 119.914 -0.996 0.000 2.709 214 V HA 0.809 4.929 4.120 -0.000 0.000 0.308 214 V C 0.041 175.534 176.094 -1.002 0.000 1.062 214 V CA -0.873 60.833 62.300 -0.991 0.000 0.901 214 V CB 1.648 32.553 31.823 -1.530 0.000 1.003 214 V HN 1.215 nan 8.190 nan 0.000 0.425 215 A N 2.955 125.563 122.820 -0.353 0.000 2.318 215 A HA 0.951 5.271 4.320 -0.000 0.000 0.317 215 A C -0.015 177.519 177.584 -0.084 0.000 1.159 215 A CA -0.186 51.811 52.037 -0.067 0.000 0.799 215 A CB 1.480 20.584 19.000 0.173 0.000 1.194 215 A HN 1.071 nan 8.150 nan 0.000 0.479 216 T N -0.882 113.660 114.554 -0.020 0.000 2.864 216 T HA 0.612 4.962 4.350 -0.000 0.000 0.289 216 T C -0.215 174.535 174.700 0.083 0.000 1.082 216 T CA -0.945 61.185 62.100 0.050 0.000 1.009 216 T CB 0.895 69.821 68.868 0.096 0.000 1.234 216 T HN 0.614 nan 8.240 nan 0.000 0.526 217 K N 1.824 122.276 120.400 0.088 0.000 2.437 217 K HA 0.169 4.489 4.320 -0.000 0.000 0.277 217 K C -0.147 176.504 176.600 0.085 0.000 1.073 217 K CA 0.852 57.187 56.287 0.081 0.000 1.105 217 K CB -1.222 31.323 32.500 0.075 0.000 0.881 217 K HN 0.710 nan 8.250 nan 0.000 0.475 221 F N 5.925 125.910 119.950 0.059 0.000 2.518 221 F HA 0.695 5.222 4.527 -0.000 0.000 0.323 221 F C -1.609 174.196 175.800 0.009 0.000 1.129 221 F CA -0.542 57.413 58.000 -0.077 0.000 0.920 221 F CB 0.900 39.863 39.000 -0.063 0.000 1.160 221 F HN 0.435 nan 8.300 nan 0.000 0.440 222 F N 1.857 121.180 119.950 -1.045 0.000 2.643 222 F HA 0.799 5.326 4.527 -0.000 0.000 0.314 222 F C -0.998 174.274 175.800 -0.881 0.000 1.096 222 F CA -1.041 56.494 58.000 -0.775 0.000 0.953 222 F CB 1.453 40.188 39.000 -0.442 0.000 1.345 222 F HN 0.477 nan 8.300 nan 0.000 0.468 223 T N 0.743 115.129 114.554 -0.279 0.000 2.792 223 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 223 T C -0.477 174.209 174.700 -0.023 0.000 0.990 223 T CA -0.761 61.209 62.100 -0.217 0.000 0.960 223 T CB 0.827 69.619 68.868 -0.128 0.000 0.939 223 T HN 0.825 nan 8.240 nan 0.000 0.439 224 L N 3.176 124.397 121.223 -0.003 0.000 2.482 224 L HA 0.376 4.716 4.340 -0.000 0.000 0.273 224 L C 1.281 178.174 176.870 0.038 0.000 1.228 224 L CA -0.597 54.288 54.840 0.074 0.000 0.827 224 L CB 0.300 42.431 42.059 0.120 0.000 1.099 224 L HN 0.956 nan 8.230 nan 0.000 0.494 225 S N 0.524 116.253 115.700 0.048 0.000 2.722 225 S HA 0.536 5.006 4.470 -0.000 0.000 0.292 225 S C 0.922 175.541 174.600 0.032 0.000 1.135 225 S CA -0.297 57.920 58.200 0.027 0.000 1.003 225 S CB 1.669 64.882 63.200 0.022 0.000 1.067 225 S HN 0.685 nan 8.310 nan 0.000 0.546 226 A N 1.032 123.864 122.820 0.020 0.000 1.903 226 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 226 A C 2.093 179.696 177.584 0.031 0.000 1.191 226 A CA 1.944 53.994 52.037 0.021 0.000 0.638 226 A CB -1.119 17.890 19.000 0.016 0.000 0.823 226 A HN 0.851 nan 8.150 nan 0.000 0.451 227 E N 0.099 120.317 120.200 0.031 0.000 2.106 227 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 227 E C 1.809 178.437 176.600 0.048 0.000 0.984 227 E CA 1.294 57.714 56.400 0.033 0.000 0.806 227 E CB -0.683 29.032 29.700 0.026 0.000 0.750 227 E HN 0.831 nan 8.360 nan 0.000 0.458 228 N N 0.461 119.200 118.700 0.065 0.000 2.120 228 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 228 N C 2.084 177.657 175.510 0.105 0.000 1.024 228 N CA 0.797 53.909 53.050 0.104 0.000 0.852 228 N CB -0.106 38.470 38.487 0.148 0.000 1.003 228 N HN 0.117 nan 8.380 nan 0.000 0.424 229 I N 1.043 121.663 120.570 0.083 0.000 2.163 229 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 229 I C 2.615 178.768 176.117 0.061 0.000 1.081 229 I CA 1.065 62.409 61.300 0.073 0.000 1.353 229 I CB -0.293 37.734 38.000 0.046 0.000 1.054 229 I HN 0.111 nan 8.210 nan 0.000 0.407 230 E N 1.654 121.884 120.200 0.049 0.000 2.086 230 E HA -0.334 4.016 4.350 -0.000 0.000 0.200 230 E C 1.979 178.602 176.600 0.037 0.000 1.012 230 E CA 2.086 58.511 56.400 0.042 0.000 0.812 230 E CB -0.295 29.425 29.700 0.033 0.000 0.743 230 E HN 0.474 nan 8.360 nan 0.000 0.453 231 E N -0.746 119.475 120.200 0.037 0.000 2.160 231 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 231 E C 2.091 178.704 176.600 0.022 0.000 0.991 231 E CA 1.117 57.531 56.400 0.024 0.000 0.810 231 E CB -0.043 29.671 29.700 0.023 0.000 0.742 231 E HN 0.046 nan 8.360 nan 0.000 0.466 232 R N -0.212 120.311 120.500 0.039 0.000 2.062 232 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 232 R C 2.201 178.527 176.300 0.043 0.000 1.128 232 R CA 0.774 56.899 56.100 0.042 0.000 0.960 232 R CB -0.520 29.824 30.300 0.073 0.000 0.855 232 R HN 0.175 nan 8.270 nan 0.000 0.432 233 L N -0.271 120.983 121.223 0.051 0.000 2.046 233 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 233 L C 2.153 179.044 176.870 0.035 0.000 1.077 233 L CA 1.425 56.297 54.840 0.054 0.000 0.747 233 L CB -0.757 41.341 42.059 0.064 0.000 0.896 233 L HN 0.004 nan 8.230 nan 0.000 0.432 234 V N -0.565 119.365 119.914 0.027 0.000 2.490 234 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 234 V C 2.640 178.740 176.094 0.010 0.000 1.061 234 V CA 1.419 63.728 62.300 0.016 0.000 1.064 234 V CB -1.078 30.752 31.823 0.012 0.000 0.670 234 V HN 0.490 nan 8.190 nan 0.000 0.461 235 A N 1.128 123.954 122.820 0.010 0.000 1.898 235 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 235 A C 2.039 179.628 177.584 0.007 0.000 1.181 235 A CA 1.914 53.953 52.037 0.004 0.000 0.620 235 A CB -0.562 18.436 19.000 -0.003 0.000 0.819 235 A HN 0.693 nan 8.150 nan 0.000 0.442 236 I N -2.467 118.112 120.570 0.015 0.000 3.176 236 I HA 0.149 4.319 4.170 -0.000 0.000 0.275 236 I C 2.135 178.253 176.117 0.002 0.000 1.298 236 I CA 0.906 62.213 61.300 0.011 0.000 1.445 236 I CB -0.440 37.571 38.000 0.019 0.000 1.075 236 I HN 0.153 nan 8.210 nan 0.000 0.482 237 A N 1.539 124.361 122.820 0.004 0.000 1.854 237 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 237 A C 1.428 179.009 177.584 -0.005 0.000 1.192 237 A CA 0.823 52.859 52.037 -0.001 0.000 0.611 237 A CB -0.693 18.308 19.000 0.002 0.000 0.832 237 A HN 0.585 nan 8.150 nan 0.000 0.442 238 E N -0.063 120.135 120.200 -0.003 0.000 1.775 238 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 238 E C 0.146 176.744 176.600 -0.003 0.000 1.191 238 E CA 0.111 56.509 56.400 -0.004 0.000 1.048 238 E CB 0.164 29.863 29.700 -0.003 0.000 1.081 238 E HN 0.652 nan 8.360 nan 0.000 0.434 239 Q N 1.135 120.931 119.800 -0.006 0.000 1.617 239 Q HA -0.043 4.297 4.340 -0.000 0.000 0.139 239 Q C -0.404 175.588 176.000 -0.012 0.000 0.662 239 Q CA -0.047 55.753 55.803 -0.006 0.000 0.642 239 Q CB 0.287 29.023 28.738 -0.003 0.000 1.060 239 Q HN 0.356 nan 8.270 nan 0.000 0.337 240 D N 0.000 120.390 120.400 -0.017 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 240 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683