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 3bdm_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 0.000 177.517 177.584 -0.111 0.000 1.274 6 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 6 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 7 G N -1.137 107.503 108.800 -0.267 0.000 2.956 7 G HA2 0.187 4.147 3.960 0.000 0.000 0.207 7 G HA3 0.187 4.147 3.960 0.000 0.000 0.207 7 G C 0.670 175.412 174.900 -0.263 0.000 1.162 7 G CA 0.952 45.904 45.100 -0.247 0.000 0.796 7 G HN 0.430 nan 8.290 nan 0.000 0.527 8 Y N 1.119 121.334 120.300 -0.142 0.000 2.471 8 Y HA 0.057 4.607 4.550 0.000 0.000 0.286 8 Y C 1.812 177.693 175.900 -0.031 0.000 1.188 8 Y CA -0.644 57.325 58.100 -0.217 0.000 1.286 8 Y CB 0.209 38.574 38.460 -0.158 0.000 1.072 8 Y HN 0.367 nan 8.280 nan 0.000 0.517 9 D N -0.498 119.994 120.400 0.154 0.000 2.338 9 D HA -0.076 4.564 4.640 0.000 0.000 0.239 9 D C 1.000 177.441 176.300 0.235 0.000 1.095 9 D CA 0.355 54.460 54.000 0.175 0.000 0.888 9 D CB -0.002 40.898 40.800 0.166 0.000 0.899 9 D HN 0.312 nan 8.370 nan 0.000 0.525 10 R N -0.802 119.851 120.500 0.255 0.000 2.535 10 R HA 0.206 4.546 4.340 0.000 0.000 0.323 10 R C 0.844 177.425 176.300 0.468 0.000 0.979 10 R CA -0.208 56.080 56.100 0.313 0.000 1.120 10 R CB 0.361 30.807 30.300 0.242 0.000 1.306 10 R HN 0.403 nan 8.270 nan 0.000 0.540 11 H N -0.140 119.029 119.070 0.165 0.000 2.800 11 H HA 0.234 4.791 4.556 0.000 0.000 0.257 11 H C 0.926 176.294 175.328 0.066 0.000 0.967 11 H CA 0.075 56.198 56.048 0.126 0.000 1.192 11 H CB 1.138 30.973 29.762 0.121 0.000 1.441 11 H HN 0.054 nan 8.280 nan 0.000 0.461 12 I N -0.652 120.031 120.570 0.188 0.000 3.170 12 I HA 0.437 4.607 4.170 0.000 0.000 0.312 12 I C 0.739 176.888 176.117 0.052 0.000 1.085 12 I CA -0.949 60.406 61.300 0.092 0.000 0.999 12 I CB 2.122 40.166 38.000 0.072 0.000 1.233 12 I HN -0.100 nan 8.210 nan 0.000 0.467 13 T N -1.130 113.429 114.554 0.009 0.000 3.367 13 T HA 0.429 4.779 4.350 0.000 0.000 0.330 13 T C 0.632 175.258 174.700 -0.123 0.000 1.269 13 T CA 0.715 62.784 62.100 -0.051 0.000 0.912 13 T CB 0.336 69.173 68.868 -0.052 0.000 2.087 13 T HN 0.941 nan 8.240 nan 0.000 0.562 14 E N -0.238 119.970 120.200 0.014 0.000 3.966 14 E HA -0.232 4.118 4.350 0.000 0.000 0.204 14 E C -0.851 175.763 176.600 0.022 0.000 1.215 14 E CA 1.933 58.337 56.400 0.007 0.000 2.203 14 E CB -1.056 28.638 29.700 -0.010 0.000 1.837 14 E HN 0.551 nan 8.360 nan 0.000 0.327 15 F N -1.363 118.598 119.950 0.018 0.000 2.641 15 F HA 0.244 4.771 4.527 0.000 0.000 0.308 15 F C 0.819 176.627 175.800 0.014 0.000 1.105 15 F CA 0.081 58.078 58.000 -0.004 0.000 0.964 15 F CB 1.716 40.713 39.000 -0.005 0.000 1.294 15 F HN 0.191 nan 8.300 nan 0.000 0.442 16 S N 1.093 116.928 115.700 0.225 0.000 2.433 16 S HA 0.131 4.601 4.470 0.000 0.000 0.216 16 S C 1.343 176.017 174.600 0.122 0.000 1.031 16 S CA 0.294 58.594 58.200 0.168 0.000 0.931 16 S CB -0.074 63.220 63.200 0.156 0.000 0.875 16 S HN 0.625 nan 8.310 nan 0.000 0.553 17 K N 2.181 122.582 120.400 0.002 0.000 2.305 17 K HA 0.138 4.458 4.320 0.000 0.000 0.199 17 K C 1.027 177.638 176.600 0.020 0.000 1.047 17 K CA 0.652 56.946 56.287 0.012 0.000 0.976 17 K CB -0.161 32.342 32.500 0.006 0.000 0.765 17 K HN 0.590 nan 8.250 nan 0.000 0.474 18 S N 1.420 117.123 115.700 0.004 0.000 3.319 18 S HA -0.209 4.261 4.470 0.000 0.000 0.183 18 S C 1.048 175.657 174.600 0.015 0.000 0.374 18 S CA 0.451 58.626 58.200 -0.041 0.000 1.366 18 S CB -2.243 60.854 63.200 -0.171 0.000 0.664 18 S HN 0.530 nan 8.310 nan 0.000 0.243 19 G N 0.745 109.529 108.800 -0.028 0.000 2.481 19 G HA2 -0.328 3.632 3.960 0.000 0.000 0.328 19 G HA3 -0.328 3.632 3.960 0.000 0.000 0.328 19 G C 0.268 175.226 174.900 0.098 0.000 0.890 19 G CA 1.093 46.159 45.100 -0.056 0.000 0.833 19 G HN 0.853 nan 8.290 nan 0.000 0.509 20 R N -1.546 118.971 120.500 0.029 0.000 2.787 20 R HA 0.714 5.054 4.340 0.000 0.000 0.271 20 R C -0.139 176.048 176.300 -0.188 0.000 0.993 20 R CA -1.012 55.011 56.100 -0.130 0.000 0.993 20 R CB 1.338 31.401 30.300 -0.396 0.000 1.155 20 R HN 0.115 nan 8.270 nan 0.000 0.486 21 L N 3.012 124.093 121.223 -0.237 0.000 2.356 21 L HA 0.289 4.630 4.340 0.000 0.000 0.264 21 L C 0.109 176.819 176.870 -0.267 0.000 1.029 21 L CA -0.450 54.258 54.840 -0.220 0.000 0.897 21 L CB 0.580 42.545 42.059 -0.157 0.000 1.256 21 L HN 0.686 nan 8.230 nan 0.000 0.444 22 Y N 0.299 120.490 120.300 -0.182 0.000 2.151 22 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 22 Y C 2.491 177.989 175.900 -0.670 0.000 1.166 22 Y CA 1.399 59.216 58.100 -0.472 0.000 1.163 22 Y CB -0.095 38.041 38.460 -0.541 0.000 0.974 22 Y HN 0.563 nan 8.280 nan 0.000 0.511 23 Q N -0.294 119.368 119.800 -0.231 0.000 2.181 23 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 23 Q C 2.520 178.515 176.000 -0.008 0.000 0.980 23 Q CA 1.364 57.098 55.803 -0.116 0.000 0.862 23 Q CB -0.712 28.021 28.738 -0.008 0.000 0.905 23 Q HN 0.415 nan 8.270 nan 0.000 0.429 24 V N 1.061 120.978 119.914 0.005 0.000 2.358 24 V HA -0.229 3.891 4.120 0.000 0.000 0.246 24 V C 2.079 178.347 176.094 0.289 0.000 1.047 24 V CA 1.755 64.129 62.300 0.123 0.000 1.035 24 V CB -0.417 31.481 31.823 0.125 0.000 0.658 24 V HN 0.387 nan 8.190 nan 0.000 0.452 25 E N -0.610 119.701 120.200 0.185 0.000 2.051 25 E HA -0.213 4.137 4.350 0.000 0.000 0.192 25 E C 2.228 179.089 176.600 0.437 0.000 0.991 25 E CA 1.525 58.090 56.400 0.275 0.000 0.799 25 E CB -0.234 29.555 29.700 0.148 0.000 0.748 25 E HN 0.617 nan 8.360 nan 0.000 0.449 26 Y N 0.499 120.927 120.300 0.213 0.000 2.333 26 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 26 Y C 2.303 178.287 175.900 0.140 0.000 1.144 26 Y CA 0.465 58.659 58.100 0.157 0.000 1.228 26 Y CB -1.078 37.454 38.460 0.120 0.000 0.985 26 Y HN 0.047 nan 8.280 nan 0.000 0.542 27 A N -0.318 122.677 122.820 0.292 0.000 1.873 27 A HA -0.151 4.169 4.320 0.000 0.000 0.215 27 A C 2.080 179.747 177.584 0.139 0.000 1.186 27 A CA 1.104 53.229 52.037 0.147 0.000 0.616 27 A CB -1.290 17.742 19.000 0.055 0.000 0.823 27 A HN 0.302 nan 8.150 nan 0.000 0.442 28 F N 0.164 120.178 119.950 0.107 0.000 2.120 28 F HA -0.220 4.307 4.527 0.000 0.000 0.300 28 F C 2.318 178.168 175.800 0.084 0.000 1.095 28 F CA 2.081 60.134 58.000 0.090 0.000 1.249 28 F CB -0.133 38.920 39.000 0.089 0.000 0.995 28 F HN 0.066 nan 8.300 nan 0.000 0.480 29 K N 0.317 120.902 120.400 0.308 0.000 2.103 29 K HA -0.118 4.202 4.320 0.000 0.000 0.207 29 K C 2.087 178.759 176.600 0.120 0.000 1.048 29 K CA 1.255 57.653 56.287 0.185 0.000 0.930 29 K CB -0.799 31.794 32.500 0.154 0.000 0.716 29 K HN 0.193 nan 8.250 nan 0.000 0.444 30 A N -0.096 122.790 122.820 0.109 0.000 2.067 30 A HA -0.128 4.192 4.320 0.000 0.000 0.219 30 A C 2.092 179.709 177.584 0.054 0.000 1.158 30 A CA 1.998 54.074 52.037 0.066 0.000 0.661 30 A CB -1.080 17.953 19.000 0.054 0.000 0.801 30 A HN 0.547 nan 8.150 nan 0.000 0.452 31 T N -1.505 113.086 114.554 0.062 0.000 2.788 31 T HA -0.144 4.206 4.350 0.000 0.000 0.268 31 T C 1.392 176.117 174.700 0.042 0.000 1.044 31 T CA 1.550 63.676 62.100 0.044 0.000 1.139 31 T CB -0.554 68.340 68.868 0.042 0.000 0.867 31 T HN 0.398 nan 8.240 nan 0.000 0.454 32 N N 1.268 120.000 118.700 0.053 0.000 2.521 32 N HA 0.020 4.760 4.740 0.000 0.000 0.188 32 N C 1.266 176.785 175.510 0.015 0.000 1.146 32 N CA 0.153 53.222 53.050 0.031 0.000 0.893 32 N CB -0.332 38.180 38.487 0.042 0.000 0.975 32 N HN 0.634 nan 8.380 nan 0.000 0.451 33 Q N 0.964 120.777 119.800 0.022 0.000 2.442 33 Q HA -0.016 4.324 4.340 0.000 0.000 0.185 33 Q C -0.428 175.574 176.000 0.003 0.000 0.869 33 Q CA 0.533 56.347 55.803 0.018 0.000 1.064 33 Q CB -0.763 27.993 28.738 0.030 0.000 1.087 33 Q HN 0.310 nan 8.270 nan 0.000 0.532 34 N N -0.461 118.204 118.700 -0.057 0.000 3.596 34 N HA 0.043 4.783 4.740 0.000 0.000 0.135 34 N C -1.709 173.762 175.510 -0.065 0.000 0.982 34 N CA -0.234 52.791 53.050 -0.042 0.000 2.806 34 N CB 0.324 38.797 38.487 -0.024 0.000 1.378 34 N HN 0.005 nan 8.380 nan 0.000 0.776 35 I N 1.030 121.540 120.570 -0.100 0.000 2.582 35 I HA 0.433 4.603 4.170 0.000 0.000 0.292 35 I C -0.502 175.564 176.117 -0.085 0.000 1.066 35 I CA -0.523 60.704 61.300 -0.122 0.000 1.053 35 I CB 1.741 39.586 38.000 -0.258 0.000 1.241 35 I HN 0.182 nan 8.210 nan 0.000 0.421 36 N N 3.230 121.899 118.700 -0.052 0.000 2.443 36 N HA 0.652 5.392 4.740 0.000 0.000 0.293 36 N C -0.605 174.876 175.510 -0.049 0.000 1.159 36 N CA -0.283 52.748 53.050 -0.032 0.000 0.904 36 N CB 2.530 41.021 38.487 0.007 0.000 1.214 36 N HN 0.685 nan 8.380 nan 0.000 0.513 37 S N -0.145 115.530 115.700 -0.043 0.000 2.579 37 S HA 0.792 5.262 4.470 0.000 0.000 0.272 37 S C -1.151 173.423 174.600 -0.044 0.000 1.141 37 S CA -0.830 57.340 58.200 -0.050 0.000 0.843 37 S CB 1.657 64.826 63.200 -0.051 0.000 1.122 37 S HN 0.520 nan 8.310 nan 0.000 0.468 38 L N -1.133 120.065 121.223 -0.043 0.000 2.518 38 L HA 1.070 5.410 4.340 0.000 0.000 0.257 38 L C -1.050 175.798 176.870 -0.037 0.000 0.980 38 L CA -0.825 53.990 54.840 -0.041 0.000 0.837 38 L CB 1.361 43.414 42.059 -0.010 0.000 1.410 38 L HN 1.256 nan 8.230 nan 0.000 0.410 39 A N 1.617 124.407 122.820 -0.049 0.000 2.449 39 A HA 0.957 5.277 4.320 0.000 0.000 0.302 39 A C -0.879 176.684 177.584 -0.035 0.000 1.048 39 A CA -0.142 51.874 52.037 -0.035 0.000 0.708 39 A CB 1.935 20.909 19.000 -0.044 0.000 1.274 39 A HN 1.850 nan 8.150 nan 0.000 0.410 40 V N -0.870 119.025 119.914 -0.031 0.000 3.078 40 V HA 0.748 4.868 4.120 0.000 0.000 0.311 40 V C -0.549 175.504 176.094 -0.070 0.000 1.138 40 V CA -1.208 61.051 62.300 -0.068 0.000 1.007 40 V CB 1.830 33.579 31.823 -0.124 0.000 1.045 40 V HN 0.897 nan 8.190 nan 0.000 0.432 41 R N 1.250 121.696 120.500 -0.090 0.000 2.346 41 R HA 0.673 5.013 4.340 0.000 0.000 0.311 41 R C 0.529 176.774 176.300 -0.092 0.000 0.983 41 R CA -0.017 56.046 56.100 -0.062 0.000 0.880 41 R CB 1.951 32.229 30.300 -0.037 0.000 1.100 41 R HN 1.116 nan 8.270 nan 0.000 0.453 42 G N 0.970 109.741 108.800 -0.048 0.000 2.531 42 G HA2 0.010 3.970 3.960 0.000 0.000 0.253 42 G HA3 0.010 3.970 3.960 0.000 0.000 0.253 42 G C 0.367 175.255 174.900 -0.020 0.000 1.439 42 G CA -0.321 44.754 45.100 -0.041 0.000 1.056 42 G HN 0.519 nan 8.290 nan 0.000 0.555 43 K N -0.859 119.542 120.400 0.002 0.000 2.186 43 K HA -0.000 4.320 4.320 0.000 0.000 0.202 43 K C 0.135 176.752 176.600 0.029 0.000 1.052 43 K CA 1.464 57.757 56.287 0.011 0.000 0.965 43 K CB 0.216 32.726 32.500 0.016 0.000 0.746 43 K HN 0.551 nan 8.250 nan 0.000 0.457 44 D N -0.406 120.022 120.400 0.047 0.000 3.279 44 D HA 0.072 4.712 4.640 0.000 0.000 0.336 44 D C -0.750 175.598 176.300 0.081 0.000 1.512 44 D CA -0.651 53.385 54.000 0.060 0.000 0.754 44 D CB -0.923 39.914 40.800 0.063 0.000 1.278 44 D HN 0.186 nan 8.370 nan 0.000 0.553 45 C N -1.509 117.834 119.300 0.072 0.000 3.307 45 C HA 0.903 5.363 4.460 0.000 0.000 0.333 45 C C -0.992 174.025 174.990 0.045 0.000 1.291 45 C CA -0.434 58.629 59.018 0.076 0.000 1.273 45 C CB 1.490 29.310 27.740 0.133 0.000 1.580 45 C HN 0.191 nan 8.230 nan 0.000 0.481 46 T N 1.904 116.474 114.554 0.027 0.000 2.861 46 T HA 0.709 5.059 4.350 0.000 0.000 0.287 46 T C -0.660 174.035 174.700 -0.008 0.000 1.003 46 T CA -0.381 61.731 62.100 0.020 0.000 0.977 46 T CB 1.645 70.542 68.868 0.048 0.000 0.996 46 T HN 0.899 nan 8.240 nan 0.000 0.448 47 V N 3.299 123.208 119.914 -0.008 0.000 2.680 47 V HA 0.770 4.890 4.120 0.000 0.000 0.309 47 V C -0.317 175.773 176.094 -0.007 0.000 1.052 47 V CA -0.916 61.370 62.300 -0.025 0.000 0.908 47 V CB 1.895 33.722 31.823 0.007 0.000 1.001 47 V HN 0.808 nan 8.190 nan 0.000 0.431 48 V N 2.907 122.814 119.914 -0.013 0.000 2.531 48 V HA 0.699 4.819 4.120 0.000 0.000 0.301 48 V C -0.902 175.176 176.094 -0.027 0.000 1.034 48 V CA -0.548 61.750 62.300 -0.003 0.000 0.865 48 V CB 1.755 33.599 31.823 0.034 0.000 0.995 48 V HN 0.587 nan 8.190 nan 0.000 0.424 49 I N 3.733 124.282 120.570 -0.035 0.000 2.493 49 I HA 0.789 4.959 4.170 0.000 0.000 0.298 49 I C 0.152 176.220 176.117 -0.080 0.000 0.998 49 I CA -0.038 61.222 61.300 -0.068 0.000 1.137 49 I CB 1.761 39.719 38.000 -0.071 0.000 1.310 49 I HN 0.973 nan 8.210 nan 0.000 0.445 50 S N 4.867 120.501 115.700 -0.110 0.000 2.533 50 S HA 0.444 4.914 4.470 0.000 0.000 0.271 50 S C -0.902 173.609 174.600 -0.148 0.000 1.143 50 S CA -0.628 57.509 58.200 -0.106 0.000 0.891 50 S CB 1.533 64.697 63.200 -0.060 0.000 1.105 50 S HN 0.578 nan 8.310 nan 0.000 0.468 51 Q N 1.996 121.712 119.800 -0.140 0.000 2.417 51 Q HA 0.337 4.677 4.340 0.000 0.000 0.241 51 Q C -0.579 175.361 176.000 -0.100 0.000 1.008 51 Q CA 0.038 55.764 55.803 -0.128 0.000 0.901 51 Q CB 0.731 29.439 28.738 -0.050 0.000 1.259 51 Q HN 0.499 nan 8.270 nan 0.000 0.489 52 K N 1.688 122.052 120.400 -0.061 0.000 2.578 52 K HA 0.267 4.587 4.320 0.000 0.000 0.250 52 K C -1.441 175.159 176.600 -0.000 0.000 0.955 52 K CA -0.434 55.837 56.287 -0.027 0.000 0.825 52 K CB 0.824 33.317 32.500 -0.011 0.000 1.151 52 K HN 0.349 nan 8.250 nan 0.000 0.432 53 K N 3.718 124.118 120.400 -0.001 0.000 2.530 53 K HA 0.250 4.570 4.320 0.000 0.000 0.230 53 K C -0.929 175.687 176.600 0.027 0.000 1.002 53 K CA -0.696 55.599 56.287 0.014 0.000 1.014 53 K CB 1.820 34.321 32.500 0.002 0.000 1.286 53 K HN 0.218 nan 8.250 nan 0.000 0.480 54 V N 5.049 124.981 119.914 0.031 0.000 2.284 54 V HA 0.085 4.205 4.120 0.000 0.000 0.260 54 V C -0.843 175.267 176.094 0.026 0.000 1.084 54 V CA -1.056 61.264 62.300 0.033 0.000 0.894 54 V CB 0.289 32.130 31.823 0.031 0.000 1.119 54 V HN 0.678 nan 8.190 nan 0.000 0.484 55 P HA -0.034 nan 4.420 nan 0.000 0.214 55 P C 0.485 177.796 177.300 0.018 0.000 1.162 55 P CA 0.500 63.612 63.100 0.020 0.000 0.871 55 P CB 0.362 32.072 31.700 0.018 0.000 0.783 56 D N 0.501 120.912 120.400 0.019 0.000 2.449 56 D HA -0.025 4.615 4.640 0.000 0.000 0.236 56 D C 0.993 177.302 176.300 0.015 0.000 1.149 56 D CA 0.344 54.353 54.000 0.016 0.000 0.878 56 D CB 0.969 41.779 40.800 0.017 0.000 1.198 56 D HN 0.057 nan 8.370 nan 0.000 0.446 57 K N 2.465 122.872 120.400 0.012 0.000 2.356 57 K HA 0.099 4.419 4.320 0.000 0.000 0.195 57 K C 1.571 178.177 176.600 0.010 0.000 1.037 57 K CA 0.155 56.449 56.287 0.011 0.000 1.014 57 K CB 0.448 32.954 32.500 0.009 0.000 0.815 57 K HN 0.386 nan 8.250 nan 0.000 0.507 58 L N 1.150 122.379 121.223 0.010 0.000 2.558 58 L HA 0.106 4.446 4.340 0.000 0.000 0.225 58 L C 0.813 177.688 176.870 0.009 0.000 1.128 58 L CA 0.034 54.879 54.840 0.009 0.000 0.868 58 L CB -0.055 42.008 42.059 0.008 0.000 1.006 58 L HN 0.100 nan 8.230 nan 0.000 0.454 59 L N 0.335 121.565 121.223 0.012 0.000 2.436 59 L HA 0.081 4.421 4.340 0.000 0.000 0.265 59 L C 0.198 177.074 176.870 0.010 0.000 1.168 59 L CA -0.100 54.747 54.840 0.012 0.000 0.815 59 L CB 0.601 42.670 42.059 0.017 0.000 1.109 59 L HN -0.053 nan 8.230 nan 0.000 0.462 60 D N 3.220 123.625 120.400 0.008 0.000 2.485 60 D HA 0.211 4.851 4.640 0.000 0.000 0.221 60 D C -1.716 174.587 176.300 0.005 0.000 1.112 60 D CA -2.144 51.859 54.000 0.006 0.000 0.911 60 D CB 1.384 42.186 40.800 0.003 0.000 1.019 60 D HN 0.126 nan 8.370 nan 0.000 0.516 61 P HA -0.215 nan 4.420 nan 0.000 0.219 61 P C 1.253 178.555 177.300 0.003 0.000 1.151 61 P CA 1.750 64.856 63.100 0.010 0.000 0.850 61 P CB 0.052 31.759 31.700 0.011 0.000 0.784 62 T N -4.523 110.030 114.554 -0.002 0.000 2.929 62 T HA -0.132 4.218 4.350 0.000 0.000 0.271 62 T C 1.591 176.279 174.700 -0.020 0.000 1.085 62 T CA 1.742 63.837 62.100 -0.009 0.000 1.125 62 T CB -1.523 67.341 68.868 -0.007 0.000 0.874 62 T HN 0.260 nan 8.240 nan 0.000 0.494 63 T N -0.629 113.915 114.554 -0.018 0.000 3.081 63 T HA 0.297 4.648 4.350 0.000 0.000 0.250 63 T C 0.509 175.183 174.700 -0.045 0.000 1.100 63 T CA -0.413 61.669 62.100 -0.029 0.000 1.038 63 T CB -0.411 68.446 68.868 -0.019 0.000 0.962 63 T HN 0.227 nan 8.240 nan 0.000 0.516 64 V N 2.004 121.902 119.914 -0.027 0.000 2.432 64 V HA 0.678 4.798 4.120 0.000 0.000 0.275 64 V C 0.064 176.137 176.094 -0.036 0.000 1.043 64 V CA -0.322 61.969 62.300 -0.015 0.000 0.925 64 V CB 0.823 32.676 31.823 0.050 0.000 0.985 64 V HN 0.524 nan 8.190 nan 0.000 0.466 65 S N 3.475 119.097 115.700 -0.130 0.000 2.558 65 S HA 0.574 5.044 4.470 0.000 0.000 0.277 65 S C -1.135 173.220 174.600 -0.408 0.000 1.143 65 S CA -0.422 57.680 58.200 -0.164 0.000 0.865 65 S CB 1.133 64.176 63.200 -0.262 0.000 1.102 65 S HN 0.511 nan 8.310 nan 0.000 0.454 66 Y N 2.320 122.482 120.300 -0.231 0.000 2.641 66 Y HA 0.533 5.083 4.550 0.000 0.000 0.248 66 Y C 0.125 175.936 175.900 -0.148 0.000 1.170 66 Y CA -0.267 57.764 58.100 -0.114 0.000 1.201 66 Y CB 0.601 39.066 38.460 0.009 0.000 1.232 66 Y HN 0.452 nan 8.280 nan 0.000 0.537 67 I N 0.745 121.147 120.570 -0.279 0.000 2.404 67 I HA 0.336 4.506 4.170 0.000 0.000 0.293 67 I C -1.059 174.811 176.117 -0.412 0.000 0.992 67 I CA -0.572 60.649 61.300 -0.132 0.000 1.149 67 I CB 1.364 39.361 38.000 -0.006 0.000 1.315 67 I HN -0.130 nan 8.210 nan 0.000 0.446 68 F N 3.854 123.830 119.950 0.044 0.000 2.563 68 F HA 0.402 4.929 4.527 0.000 0.000 0.316 68 F C -0.172 175.639 175.800 0.018 0.000 1.076 68 F CA -0.704 57.314 58.000 0.030 0.000 0.921 68 F CB 1.670 40.662 39.000 -0.014 0.000 1.209 68 F HN 0.276 nan 8.300 nan 0.000 0.462 69 C N 4.519 123.968 119.300 0.247 0.000 2.203 69 C HA 0.317 4.777 4.460 0.000 0.000 0.325 69 C C 1.720 176.771 174.990 0.101 0.000 1.156 69 C CA -0.630 58.492 59.018 0.173 0.000 1.597 69 C CB -1.053 26.852 27.740 0.274 0.000 2.148 69 C HN 0.633 nan 8.230 nan 0.000 0.472 70 I N 2.294 122.869 120.570 0.009 0.000 2.286 70 I HA -0.018 4.152 4.170 0.000 0.000 0.245 70 I C 1.534 177.652 176.117 0.002 0.000 1.104 70 I CA 1.383 62.687 61.300 0.008 0.000 1.397 70 I CB -1.003 36.984 38.000 -0.021 0.000 1.072 70 I HN 0.745 nan 8.210 nan 0.000 0.417 71 S N -0.801 114.897 115.700 -0.003 0.000 2.688 71 S HA 0.423 4.893 4.470 0.000 0.000 0.275 71 S C 0.653 175.292 174.600 0.064 0.000 1.175 71 S CA -0.677 57.536 58.200 0.021 0.000 0.818 71 S CB 2.125 65.319 63.200 -0.011 0.000 1.157 71 S HN 0.014 nan 8.310 nan 0.000 0.482 72 R N 0.738 121.283 120.500 0.075 0.000 2.117 72 R HA -0.078 4.262 4.340 0.000 0.000 0.243 72 R C 1.853 178.235 176.300 0.136 0.000 1.143 72 R CA 3.002 59.166 56.100 0.105 0.000 0.968 72 R CB -1.158 29.193 30.300 0.084 0.000 0.863 72 R HN 0.905 nan 8.270 nan 0.000 0.444 73 T N -3.701 110.910 114.554 0.096 0.000 2.985 73 T HA 0.361 4.711 4.350 0.000 0.000 0.254 73 T C 0.678 175.410 174.700 0.053 0.000 1.021 73 T CA -0.334 61.830 62.100 0.106 0.000 0.957 73 T CB 0.195 69.108 68.868 0.075 0.000 1.047 73 T HN 0.047 nan 8.240 nan 0.000 0.511 74 I N 1.927 122.469 120.570 -0.046 0.000 2.378 74 I HA 0.643 4.813 4.170 0.000 0.000 0.291 74 I C 0.390 176.223 176.117 -0.473 0.000 0.992 74 I CA -0.949 60.245 61.300 -0.177 0.000 1.154 74 I CB 1.810 39.732 38.000 -0.130 0.000 1.315 74 I HN 0.275 nan 8.210 nan 0.000 0.448 75 G N 6.493 114.752 108.800 -0.901 0.000 2.448 75 G HA2 0.723 4.683 3.960 0.000 0.000 0.324 75 G HA3 0.723 4.683 3.960 0.000 0.000 0.324 75 G C -1.198 173.395 174.900 -0.512 0.000 1.203 75 G CA -0.597 43.577 45.100 -1.545 0.000 0.954 75 G HN 0.516 nan 8.290 nan 0.000 0.480 76 M N 2.548 122.003 119.600 -0.242 0.000 2.327 76 M HA 0.622 5.102 4.480 0.000 0.000 0.298 76 M C -1.800 174.508 176.300 0.013 0.000 1.065 76 M CA -0.897 54.332 55.300 -0.119 0.000 0.916 76 M CB 2.299 34.866 32.600 -0.055 0.000 1.630 76 M HN 0.452 nan 8.290 nan 0.000 0.442 77 V N 5.768 125.646 119.914 -0.060 0.000 2.459 77 V HA 0.683 4.803 4.120 0.000 0.000 0.295 77 V C -1.245 174.864 176.094 0.025 0.000 1.029 77 V CA -0.397 61.934 62.300 0.052 0.000 0.874 77 V CB 2.088 33.922 31.823 0.019 0.000 0.985 77 V HN 0.732 nan 8.190 nan 0.000 0.438 78 V N 5.937 125.957 119.914 0.178 0.000 2.417 78 V HA 0.485 4.605 4.120 0.000 0.000 0.291 78 V C -0.216 175.986 176.094 0.179 0.000 1.024 78 V CA -0.689 61.702 62.300 0.151 0.000 0.861 78 V CB 1.752 33.708 31.823 0.222 0.000 0.985 78 V HN 0.939 nan 8.190 nan 0.000 0.436 79 N N 3.398 122.140 118.700 0.069 0.000 2.609 79 N HA 0.720 5.460 4.740 0.000 0.000 0.234 79 N C 0.111 175.653 175.510 0.053 0.000 1.001 79 N CA 0.351 53.422 53.050 0.035 0.000 0.926 79 N CB 1.464 39.950 38.487 -0.002 0.000 1.130 79 N HN 1.105 nan 8.380 nan 0.000 0.510 80 G N 1.770 110.631 108.800 0.102 0.000 2.337 80 G HA2 0.117 4.077 3.960 0.000 0.000 0.298 80 G HA3 0.117 4.077 3.960 0.000 0.000 0.298 80 G C -3.183 171.835 174.900 0.196 0.000 1.335 80 G CA -0.940 44.219 45.100 0.099 0.000 0.875 80 G HN 0.148 nan 8.290 nan 0.000 0.579 81 P HA 0.195 nan 4.420 nan 0.000 0.269 81 P C 0.910 178.306 177.300 0.160 0.000 1.211 81 P CA -0.299 62.891 63.100 0.150 0.000 0.781 81 P CB 0.737 32.479 31.700 0.070 0.000 0.877 82 I N 4.304 124.948 120.570 0.123 0.000 2.406 82 I HA -0.025 4.146 4.170 0.000 0.000 0.249 82 I C -0.982 175.126 176.117 -0.015 0.000 1.122 82 I CA 0.750 62.047 61.300 -0.005 0.000 1.431 82 I CB -1.233 36.708 38.000 -0.097 0.000 1.087 82 I HN 0.396 nan 8.210 nan 0.000 0.424 83 P HA -0.142 nan 4.420 nan 0.000 0.217 83 P C 0.835 178.106 177.300 -0.047 0.000 1.150 83 P CA 1.558 64.642 63.100 -0.026 0.000 0.832 83 P CB -0.068 31.620 31.700 -0.020 0.000 0.787 84 D N -0.270 120.106 120.400 -0.039 0.000 2.224 84 D HA -0.014 4.626 4.640 0.000 0.000 0.205 84 D C 2.150 178.399 176.300 -0.084 0.000 0.965 84 D CA 1.122 55.084 54.000 -0.064 0.000 0.852 84 D CB -0.663 40.107 40.800 -0.050 0.000 0.947 84 D HN 0.075 nan 8.370 nan 0.000 0.494 85 A N 0.768 123.550 122.820 -0.063 0.000 1.877 85 A HA -0.176 4.144 4.320 0.000 0.000 0.216 85 A C 2.153 179.550 177.584 -0.312 0.000 1.186 85 A CA 1.251 53.219 52.037 -0.115 0.000 0.620 85 A CB -0.360 18.652 19.000 0.021 0.000 0.822 85 A HN 0.109 nan 8.150 nan 0.000 0.443 86 R N -0.600 119.777 120.500 -0.205 0.000 2.115 86 R HA -0.105 4.236 4.340 0.000 0.000 0.226 86 R C 2.203 178.378 176.300 -0.208 0.000 1.100 86 R CA 1.370 57.331 56.100 -0.232 0.000 0.980 86 R CB -0.457 29.808 30.300 -0.058 0.000 0.875 86 R HN 0.835 nan 8.270 nan 0.000 0.445 87 N N 0.729 119.339 118.700 -0.151 0.000 2.039 87 N HA -0.202 4.538 4.740 0.000 0.000 0.193 87 N C 1.850 177.278 175.510 -0.137 0.000 1.044 87 N CA 1.477 54.453 53.050 -0.123 0.000 0.847 87 N CB -0.101 38.319 38.487 -0.112 0.000 1.030 87 N HN 0.184 nan 8.380 nan 0.000 0.422 88 A N 0.637 123.366 122.820 -0.152 0.000 1.892 88 A HA -0.101 4.219 4.320 0.000 0.000 0.218 88 A C 2.424 179.910 177.584 -0.163 0.000 1.188 88 A CA 2.039 54.003 52.037 -0.122 0.000 0.631 88 A CB -1.417 17.516 19.000 -0.112 0.000 0.822 88 A HN 0.583 nan 8.150 nan 0.000 0.447 89 A N -0.515 122.097 122.820 -0.346 0.000 1.865 89 A HA -0.061 4.259 4.320 0.000 0.000 0.217 89 A C 2.139 179.606 177.584 -0.196 0.000 1.191 89 A CA 1.861 53.651 52.037 -0.412 0.000 0.623 89 A CB -0.790 17.612 19.000 -0.997 0.000 0.826 89 A HN 0.742 nan 8.150 nan 0.000 0.444 90 L N -0.157 120.966 121.223 -0.166 0.000 1.990 90 L HA -0.196 4.144 4.340 0.000 0.000 0.213 90 L C 2.398 179.230 176.870 -0.064 0.000 1.072 90 L CA 2.708 57.497 54.840 -0.085 0.000 0.755 90 L CB -0.949 41.068 42.059 -0.070 0.000 0.889 90 L HN 0.427 nan 8.230 nan 0.000 0.432 91 R N 0.038 120.501 120.500 -0.063 0.000 2.117 91 R HA -0.132 4.209 4.340 0.000 0.000 0.243 91 R C 2.120 178.392 176.300 -0.047 0.000 1.143 91 R CA 1.832 57.908 56.100 -0.040 0.000 0.968 91 R CB -0.985 29.302 30.300 -0.020 0.000 0.863 91 R HN 0.549 nan 8.270 nan 0.000 0.444 92 A N 0.314 123.102 122.820 -0.054 0.000 1.930 92 A HA -0.125 4.195 4.320 0.000 0.000 0.217 92 A C 1.975 179.513 177.584 -0.077 0.000 1.175 92 A CA 1.604 53.596 52.037 -0.076 0.000 0.627 92 A CB -0.352 18.637 19.000 -0.019 0.000 0.815 92 A HN 0.384 nan 8.150 nan 0.000 0.443 93 K N -0.179 120.191 120.400 -0.049 0.000 2.057 93 K HA -0.054 4.266 4.320 0.000 0.000 0.207 93 K C 2.348 178.932 176.600 -0.026 0.000 1.049 93 K CA 1.135 57.403 56.287 -0.031 0.000 0.931 93 K CB -0.332 32.161 32.500 -0.012 0.000 0.714 93 K HN 0.429 nan 8.250 nan 0.000 0.440 94 A N 1.869 124.672 122.820 -0.027 0.000 1.858 94 A HA -0.192 4.128 4.320 0.000 0.000 0.216 94 A C 1.964 179.542 177.584 -0.010 0.000 1.190 94 A CA 1.451 53.477 52.037 -0.019 0.000 0.617 94 A CB -0.381 18.606 19.000 -0.022 0.000 0.827 94 A HN 0.177 nan 8.150 nan 0.000 0.443 95 E N 0.032 120.217 120.200 -0.025 0.000 2.171 95 E HA -0.204 4.146 4.350 0.000 0.000 0.197 95 E C 2.255 178.856 176.600 0.003 0.000 0.997 95 E CA 1.232 57.623 56.400 -0.015 0.000 0.810 95 E CB -0.524 29.135 29.700 -0.068 0.000 0.738 95 E HN 0.606 nan 8.360 nan 0.000 0.467 96 A N 1.493 124.290 122.820 -0.039 0.000 1.855 96 A HA -0.026 4.294 4.320 0.000 0.000 0.215 96 A C 2.464 180.078 177.584 0.049 0.000 1.191 96 A CA 1.961 53.974 52.037 -0.040 0.000 0.613 96 A CB -0.686 18.273 19.000 -0.069 0.000 0.829 96 A HN 0.277 nan 8.150 nan 0.000 0.442 97 A N -0.323 122.521 122.820 0.040 0.000 1.865 97 A HA -0.233 4.087 4.320 0.000 0.000 0.217 97 A C 2.083 179.727 177.584 0.101 0.000 1.191 97 A CA 1.954 54.027 52.037 0.059 0.000 0.623 97 A CB -0.715 18.299 19.000 0.023 0.000 0.826 97 A HN 0.668 nan 8.150 nan 0.000 0.444 98 E N -1.375 118.876 120.200 0.085 0.000 2.085 98 E HA -0.236 4.114 4.350 0.000 0.000 0.194 98 E C 1.816 178.505 176.600 0.148 0.000 0.994 98 E CA 1.494 57.956 56.400 0.103 0.000 0.801 98 E CB -0.279 29.458 29.700 0.063 0.000 0.743 98 E HN 0.589 nan 8.360 nan 0.000 0.453 99 F N 1.522 121.485 119.950 0.021 0.000 2.126 99 F HA -0.186 4.342 4.527 0.000 0.000 0.299 99 F C 2.463 178.265 175.800 0.002 0.000 1.096 99 F CA 1.824 59.860 58.000 0.060 0.000 1.255 99 F CB -0.166 38.827 39.000 -0.011 0.000 0.997 99 F HN -0.048 nan 8.300 nan 0.000 0.479 100 R N -0.263 120.384 120.500 0.246 0.000 2.070 100 R HA -0.240 4.100 4.340 0.000 0.000 0.233 100 R C 2.209 178.501 176.300 -0.013 0.000 1.137 100 R CA 2.227 58.397 56.100 0.117 0.000 0.945 100 R CB -1.767 28.611 30.300 0.130 0.000 0.845 100 R HN 0.458 nan 8.270 nan 0.000 0.430 101 Y N 1.106 121.361 120.300 -0.074 0.000 2.114 101 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 101 Y C 1.643 177.410 175.900 -0.223 0.000 1.165 101 Y CA 2.348 60.379 58.100 -0.115 0.000 1.148 101 Y CB -0.049 38.354 38.460 -0.095 0.000 0.972 101 Y HN 0.094 nan 8.280 nan 0.000 0.504 102 K N -1.620 118.509 120.400 -0.450 0.000 2.116 102 K HA -0.095 4.225 4.320 0.000 0.000 0.203 102 K C 1.242 177.262 176.600 -0.967 0.000 1.052 102 K CA 1.517 57.327 56.287 -0.796 0.000 0.952 102 K CB -0.188 31.743 32.500 -0.948 0.000 0.729 102 K HN 0.344 nan 8.250 nan 0.000 0.446 103 Y N -0.679 119.317 120.300 -0.506 0.000 2.458 103 Y HA 0.248 4.798 4.550 0.000 0.000 0.256 103 Y C 1.223 176.978 175.900 -0.241 0.000 1.159 103 Y CA 0.048 57.860 58.100 -0.479 0.000 1.261 103 Y CB 0.849 38.760 38.460 -0.915 0.000 1.119 103 Y HN 0.183 nan 8.280 nan 0.000 0.524 104 G N 0.421 109.147 108.800 -0.123 0.000 2.153 104 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 104 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 104 G C -0.331 174.687 174.900 0.197 0.000 0.994 104 G CA 0.575 45.686 45.100 0.019 0.000 0.698 104 G HN 0.576 nan 8.290 nan 0.000 0.521 105 Y N -2.287 118.078 120.300 0.108 0.000 2.592 105 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 105 Y C -0.736 175.326 175.900 0.269 0.000 1.136 105 Y CA -1.956 56.234 58.100 0.151 0.000 1.042 105 Y CB 0.465 39.004 38.460 0.132 0.000 1.325 105 Y HN -0.015 nan 8.280 nan 0.000 0.457 106 D N 3.568 124.150 120.400 0.303 0.000 2.458 106 D HA 0.064 4.704 4.640 0.000 0.000 0.243 106 D C 0.023 176.359 176.300 0.059 0.000 1.146 106 D CA 0.454 54.554 54.000 0.166 0.000 0.877 106 D CB 0.783 41.656 40.800 0.121 0.000 1.176 106 D HN 0.850 nan 8.370 nan 0.000 0.461 107 M N 3.517 122.970 119.600 -0.246 0.000 2.252 107 M HA 0.125 4.605 4.480 0.000 0.000 0.348 107 M C -2.337 173.684 176.300 -0.465 0.000 1.334 107 M CA -0.709 54.047 55.300 -0.906 0.000 1.071 107 M CB 0.611 32.566 32.600 -1.075 0.000 1.763 107 M HN 0.034 nan 8.290 nan 0.000 0.452 108 P HA 0.118 nan 4.420 nan 0.000 0.280 108 P C 0.246 177.353 177.300 -0.322 0.000 1.244 108 P CA -0.532 62.426 63.100 -0.237 0.000 0.784 108 P CB 0.932 32.546 31.700 -0.144 0.000 0.913 109 C N 3.486 122.650 119.300 -0.226 0.000 2.369 109 C HA -0.244 4.216 4.460 0.000 0.000 0.273 109 C C 2.236 176.989 174.990 -0.396 0.000 1.172 109 C CA 2.339 61.222 59.018 -0.225 0.000 1.791 109 C CB -1.493 26.239 27.740 -0.014 0.000 2.086 109 C HN 0.717 nan 8.230 nan 0.000 0.459 110 D N 0.527 120.581 120.400 -0.577 0.000 2.117 110 D HA -0.121 4.519 4.640 0.000 0.000 0.197 110 D C 2.179 178.114 176.300 -0.609 0.000 0.987 110 D CA 1.872 55.271 54.000 -1.001 0.000 0.829 110 D CB -1.044 39.077 40.800 -1.131 0.000 0.961 110 D HN 0.455 nan 8.370 nan 0.000 0.460 111 V N 1.039 120.668 119.914 -0.476 0.000 2.295 111 V HA -0.229 3.891 4.120 0.000 0.000 0.246 111 V C 2.662 178.456 176.094 -0.500 0.000 1.049 111 V CA 1.491 63.534 62.300 -0.429 0.000 1.024 111 V CB -0.729 30.847 31.823 -0.412 0.000 0.648 111 V HN 0.153 nan 8.190 nan 0.000 0.447 112 L N 0.970 121.849 121.223 -0.574 0.000 2.079 112 L HA -0.132 4.208 4.340 0.000 0.000 0.210 112 L C 2.374 178.810 176.870 -0.723 0.000 1.081 112 L CA 2.381 56.840 54.840 -0.635 0.000 0.752 112 L CB -1.118 40.504 42.059 -0.728 0.000 0.896 112 L HN 0.230 nan 8.230 nan 0.000 0.433 113 A N -0.237 122.150 122.820 -0.723 0.000 1.845 113 A HA -0.278 4.043 4.320 0.000 0.000 0.215 113 A C 2.455 179.636 177.584 -0.673 0.000 1.195 113 A CA 1.991 53.706 52.037 -0.536 0.000 0.616 113 A CB -0.785 18.114 19.000 -0.169 0.000 0.832 113 A HN 0.516 nan 8.150 nan 0.000 0.443 114 K N -0.670 119.175 120.400 -0.926 0.000 2.127 114 K HA -0.280 4.040 4.320 0.000 0.000 0.208 114 K C 2.227 178.531 176.600 -0.495 0.000 1.047 114 K CA 1.996 57.706 56.287 -0.961 0.000 0.927 114 K CB -0.136 32.005 32.500 -0.597 0.000 0.716 114 K HN 0.305 nan 8.250 nan 0.000 0.450 115 R N 0.439 120.704 120.500 -0.393 0.000 2.066 115 R HA -0.007 4.334 4.340 0.000 0.000 0.232 115 R C 2.106 178.274 176.300 -0.221 0.000 1.131 115 R CA 1.741 57.686 56.100 -0.258 0.000 0.955 115 R CB -0.292 29.869 30.300 -0.231 0.000 0.851 115 R HN 0.222 nan 8.270 nan 0.000 0.432 116 M N 0.026 119.484 119.600 -0.238 0.000 2.229 116 M HA 0.075 4.555 4.480 0.000 0.000 0.264 116 M C 2.181 178.423 176.300 -0.095 0.000 1.063 116 M CA 1.567 56.796 55.300 -0.117 0.000 1.114 116 M CB -1.068 31.520 32.600 -0.020 0.000 1.387 116 M HN 0.322 nan 8.290 nan 0.000 0.420 117 A N 1.041 123.766 122.820 -0.158 0.000 1.873 117 A HA -0.170 4.150 4.320 0.000 0.000 0.215 117 A C 2.009 179.529 177.584 -0.106 0.000 1.186 117 A CA 1.918 53.897 52.037 -0.097 0.000 0.616 117 A CB -1.114 17.791 19.000 -0.158 0.000 0.823 117 A HN 0.610 nan 8.150 nan 0.000 0.442 118 N N -0.579 118.032 118.700 -0.149 0.000 2.223 118 N HA -0.124 4.617 4.740 0.000 0.000 0.185 118 N C 1.485 176.873 175.510 -0.205 0.000 1.016 118 N CA 0.892 53.861 53.050 -0.135 0.000 0.863 118 N CB -0.147 38.268 38.487 -0.121 0.000 0.983 118 N HN 0.267 nan 8.380 nan 0.000 0.429 119 L N 0.881 121.966 121.223 -0.230 0.000 2.093 119 L HA -0.058 4.282 4.340 0.000 0.000 0.208 119 L C 2.201 178.599 176.870 -0.787 0.000 1.085 119 L CA 1.533 56.155 54.840 -0.364 0.000 0.755 119 L CB -0.730 41.226 42.059 -0.172 0.000 0.904 119 L HN 0.019 nan 8.230 nan 0.000 0.435 120 S N -1.202 114.229 115.700 -0.448 0.000 2.368 120 S HA -0.194 4.276 4.470 0.000 0.000 0.224 120 S C 1.811 176.214 174.600 -0.329 0.000 1.029 120 S CA 0.767 58.749 58.200 -0.364 0.000 0.988 120 S CB -0.257 62.927 63.200 -0.027 0.000 0.838 120 S HN 0.471 nan 8.310 nan 0.000 0.462 121 Q N 1.242 120.917 119.800 -0.208 0.000 2.152 121 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 121 Q C 1.980 177.877 176.000 -0.171 0.000 0.985 121 Q CA 1.456 57.188 55.803 -0.117 0.000 0.863 121 Q CB -0.478 28.222 28.738 -0.064 0.000 0.904 121 Q HN 0.579 nan 8.270 nan 0.000 0.422 122 I N 0.030 120.413 120.570 -0.313 0.000 2.179 122 I HA -0.302 3.868 4.170 0.000 0.000 0.242 122 I C 1.875 177.892 176.117 -0.167 0.000 1.088 122 I CA 1.212 62.357 61.300 -0.258 0.000 1.357 122 I CB -0.578 37.232 38.000 -0.318 0.000 1.051 122 I HN 0.159 nan 8.210 nan 0.000 0.409 123 Y N 0.302 120.569 120.300 -0.054 0.000 2.483 123 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 123 Y C 2.742 178.601 175.900 -0.067 0.000 1.143 123 Y CA 0.755 58.805 58.100 -0.084 0.000 1.289 123 Y CB -1.817 36.586 38.460 -0.094 0.000 0.983 123 Y HN 0.102 nan 8.280 nan 0.000 0.556 124 T N -0.815 113.755 114.554 0.027 0.000 2.985 124 T HA -0.132 4.218 4.350 0.000 0.000 0.266 124 T C 1.843 176.508 174.700 -0.057 0.000 1.076 124 T CA 1.287 63.380 62.100 -0.012 0.000 1.135 124 T CB 0.039 68.895 68.868 -0.019 0.000 0.890 124 T HN 0.420 nan 8.240 nan 0.000 0.480 125 Q N -0.309 119.465 119.800 -0.043 0.000 2.396 125 Q HA 0.189 4.529 4.340 0.000 0.000 0.220 125 Q C 0.351 176.349 176.000 -0.003 0.000 0.900 125 Q CA 0.035 55.811 55.803 -0.046 0.000 0.925 125 Q CB 0.586 29.306 28.738 -0.029 0.000 1.065 125 Q HN 0.227 nan 8.270 nan 0.000 0.535 126 R N -0.007 120.515 120.500 0.037 0.000 2.254 126 R HA 0.332 4.672 4.340 0.000 0.000 0.318 126 R C 0.481 176.838 176.300 0.096 0.000 1.031 126 R CA 0.268 56.428 56.100 0.100 0.000 0.905 126 R CB 1.311 31.713 30.300 0.169 0.000 1.050 126 R HN 0.171 nan 8.270 nan 0.000 0.456 127 A N 3.532 126.425 122.820 0.121 0.000 1.933 127 A HA -0.220 4.100 4.320 0.000 0.000 0.218 127 A C 1.748 179.413 177.584 0.134 0.000 1.175 127 A CA 1.242 53.341 52.037 0.103 0.000 0.628 127 A CB -0.545 18.509 19.000 0.090 0.000 0.814 127 A HN 0.916 nan 8.150 nan 0.000 0.444 128 Y N -2.450 117.858 120.300 0.014 0.000 2.561 128 Y HA 0.377 4.927 4.550 0.000 0.000 0.291 128 Y C 0.553 176.455 175.900 0.003 0.000 1.141 128 Y CA -0.249 57.854 58.100 0.006 0.000 1.303 128 Y CB 0.023 38.484 38.460 0.003 0.000 1.015 128 Y HN 0.058 nan 8.280 nan 0.000 0.547 129 M N 3.675 122.994 119.600 -0.469 0.000 2.157 129 M HA 0.286 4.767 4.480 0.000 0.000 0.354 129 M C -0.221 175.963 176.300 -0.194 0.000 1.170 129 M CA -0.569 54.451 55.300 -0.466 0.000 1.060 129 M CB 1.369 33.780 32.600 -0.315 0.000 1.615 129 M HN 0.395 nan 8.290 nan 0.000 0.460 130 R N 3.470 123.838 120.500 -0.221 0.000 2.500 130 R HA 0.741 5.081 4.340 0.000 0.000 0.277 130 R C -2.735 173.477 176.300 -0.145 0.000 1.026 130 R CA -1.340 54.684 56.100 -0.127 0.000 1.058 130 R CB 0.071 30.305 30.300 -0.111 0.000 1.078 130 R HN 0.253 nan 8.270 nan 0.000 0.509 131 P HA 0.091 nan 4.420 nan 0.000 0.275 131 P C -0.865 176.386 177.300 -0.083 0.000 1.266 131 P CA -0.474 62.630 63.100 0.006 0.000 0.793 131 P CB 0.504 32.229 31.700 0.042 0.000 1.074 132 L N 0.339 121.528 121.223 -0.058 0.000 2.282 132 L HA 0.416 4.756 4.340 0.000 0.000 0.288 132 L C 1.267 178.098 176.870 -0.067 0.000 1.033 132 L CA -0.547 54.242 54.840 -0.085 0.000 0.807 132 L CB 1.069 43.079 42.059 -0.080 0.000 1.209 132 L HN 0.483 nan 8.230 nan 0.000 0.423 133 G N 3.912 112.681 108.800 -0.051 0.000 3.090 133 G HA2 0.365 4.325 3.960 0.000 0.000 0.259 133 G HA3 0.365 4.325 3.960 0.000 0.000 0.259 133 G C -0.149 174.730 174.900 -0.036 0.000 0.797 133 G CA 0.072 45.150 45.100 -0.037 0.000 2.032 133 G HN 0.418 nan 8.290 nan 0.000 0.614 134 V N -1.563 118.309 119.914 -0.070 0.000 3.147 134 V HA 0.659 4.779 4.120 0.000 0.000 0.299 134 V C -0.730 175.312 176.094 -0.086 0.000 1.302 134 V CA -1.520 60.750 62.300 -0.051 0.000 1.015 134 V CB 1.824 33.628 31.823 -0.031 0.000 1.086 134 V HN 0.112 nan 8.190 nan 0.000 0.437 135 I N 3.319 123.853 120.570 -0.059 0.000 2.404 135 I HA 0.545 4.715 4.170 0.000 0.000 0.293 135 I C -0.819 175.250 176.117 -0.079 0.000 0.992 135 I CA -0.720 60.547 61.300 -0.055 0.000 1.149 135 I CB 1.947 39.941 38.000 -0.011 0.000 1.315 135 I HN 0.498 nan 8.210 nan 0.000 0.446 136 L N 5.687 126.839 121.223 -0.118 0.000 2.313 136 L HA 0.494 4.834 4.340 0.000 0.000 0.283 136 L C -0.454 176.164 176.870 -0.420 0.000 1.013 136 L CA -0.481 54.161 54.840 -0.329 0.000 0.816 136 L CB 1.692 43.497 42.059 -0.424 0.000 1.236 136 L HN 0.512 nan 8.230 nan 0.000 0.419 137 T N 2.894 117.169 114.554 -0.465 0.000 2.788 137 T HA 0.542 4.892 4.350 0.000 0.000 0.296 137 T C -0.452 173.986 174.700 -0.436 0.000 1.009 137 T CA -0.260 61.651 62.100 -0.313 0.000 0.949 137 T CB 0.289 69.059 68.868 -0.163 0.000 0.946 137 T HN 0.106 nan 8.240 nan 0.000 0.453 138 F N 2.586 122.569 119.950 0.054 0.000 2.422 138 F HA 0.690 5.217 4.527 0.000 0.000 0.333 138 F C 0.449 176.274 175.800 0.041 0.000 1.095 138 F CA -0.924 57.082 58.000 0.010 0.000 1.038 138 F CB 1.561 40.566 39.000 0.008 0.000 1.156 138 F HN 0.339 nan 8.300 nan 0.000 0.483 139 V N -0.313 119.686 119.914 0.141 0.000 3.049 139 V HA 0.964 5.084 4.120 0.000 0.000 0.309 139 V C -0.714 175.417 176.094 0.062 0.000 1.148 139 V CA -0.673 61.691 62.300 0.107 0.000 0.990 139 V CB 1.357 33.228 31.823 0.079 0.000 1.039 139 V HN 1.007 nan 8.190 nan 0.000 0.430 140 S N 1.052 116.812 115.700 0.099 0.000 2.655 140 S HA 0.618 5.089 4.470 0.000 0.000 0.263 140 S C -1.415 173.242 174.600 0.096 0.000 1.091 140 S CA -0.162 58.092 58.200 0.091 0.000 0.865 140 S CB 1.323 64.554 63.200 0.052 0.000 1.146 140 S HN 1.819 nan 8.310 nan 0.000 0.482 141 V N 1.914 121.880 119.914 0.087 0.000 2.266 141 V HA 0.406 4.527 4.120 0.000 0.000 0.266 141 V C -0.207 175.928 176.094 0.069 0.000 1.036 141 V CA -0.375 61.972 62.300 0.079 0.000 0.828 141 V CB -0.098 31.772 31.823 0.078 0.000 1.081 141 V HN 0.938 nan 8.190 nan 0.000 0.449 142 D N 2.538 122.978 120.400 0.067 0.000 2.571 142 D HA -0.073 4.567 4.640 0.000 0.000 0.231 142 D C 1.459 177.786 176.300 0.044 0.000 1.133 142 D CA 0.309 54.339 54.000 0.050 0.000 0.862 142 D CB 0.912 41.741 40.800 0.049 0.000 1.179 142 D HN 0.780 nan 8.370 nan 0.000 0.474 143 E N 3.981 124.203 120.200 0.038 0.000 2.482 143 E HA -0.114 4.236 4.350 0.000 0.000 0.200 143 E C 1.592 178.202 176.600 0.016 0.000 1.147 143 E CA -0.003 56.415 56.400 0.029 0.000 0.912 143 E CB -0.427 29.289 29.700 0.027 0.000 0.938 143 E HN 0.598 nan 8.360 nan 0.000 0.519 144 L N 0.490 121.735 121.223 0.038 0.000 2.537 144 L HA -0.394 3.946 4.340 0.000 0.000 0.215 144 L C 1.428 178.336 176.870 0.063 0.000 1.087 144 L CA 1.567 56.442 54.840 0.059 0.000 0.820 144 L CB -1.819 40.296 42.059 0.094 0.000 0.882 144 L HN 0.673 nan 8.230 nan 0.000 0.448 145 G N -1.775 107.061 108.800 0.060 0.000 2.615 145 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 145 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 145 G C -2.628 172.315 174.900 0.071 0.000 1.339 145 G CA -0.562 44.573 45.100 0.058 0.000 0.884 145 G HN 0.088 nan 8.290 nan 0.000 0.559 146 P HA 0.351 nan 4.420 nan 0.000 0.260 146 P C -0.358 176.988 177.300 0.078 0.000 1.172 146 P CA 0.741 63.879 63.100 0.063 0.000 0.760 146 P CB 0.750 32.473 31.700 0.039 0.000 0.773 147 S N 2.987 118.754 115.700 0.111 0.000 2.536 147 S HA 0.647 5.117 4.470 0.000 0.000 0.287 147 S C -0.456 174.233 174.600 0.148 0.000 1.101 147 S CA -0.537 57.760 58.200 0.161 0.000 0.950 147 S CB 0.987 64.394 63.200 0.345 0.000 1.056 147 S HN 0.229 nan 8.310 nan 0.000 0.481 148 I N 2.892 123.477 120.570 0.026 0.000 2.468 148 I HA 0.431 4.601 4.170 0.000 0.000 0.285 148 I C -1.703 174.372 176.117 -0.070 0.000 1.039 148 I CA -0.549 60.782 61.300 0.052 0.000 1.074 148 I CB 1.381 39.396 38.000 0.025 0.000 1.228 148 I HN 0.568 nan 8.210 nan 0.000 0.436 149 Y N 4.865 125.318 120.300 0.254 0.000 2.406 149 Y HA 0.525 5.075 4.550 0.000 0.000 0.340 149 Y C -0.231 175.873 175.900 0.340 0.000 0.975 149 Y CA -0.736 57.566 58.100 0.337 0.000 1.056 149 Y CB 2.393 41.045 38.460 0.320 0.000 1.210 149 Y HN 0.409 nan 8.280 nan 0.000 0.448 150 K N 1.706 122.407 120.400 0.501 0.000 2.371 150 K HA 0.726 5.046 4.320 0.000 0.000 0.251 150 K C -1.056 175.766 176.600 0.371 0.000 0.934 150 K CA -0.601 55.881 56.287 0.325 0.000 0.798 150 K CB 1.591 34.207 32.500 0.194 0.000 1.204 150 K HN 0.739 nan 8.250 nan 0.000 0.427 151 T N -0.221 114.486 114.554 0.256 0.000 2.893 151 T HA 0.545 4.895 4.350 0.000 0.000 0.291 151 T C -0.861 173.933 174.700 0.156 0.000 1.028 151 T CA -0.869 61.385 62.100 0.258 0.000 0.995 151 T CB 1.508 70.521 68.868 0.242 0.000 1.051 151 T HN 0.630 nan 8.240 nan 0.000 0.470 152 D N 0.866 121.363 120.400 0.163 0.000 2.553 152 D HA 0.525 5.165 4.640 0.000 0.000 0.249 152 D C -2.322 173.896 176.300 -0.137 0.000 1.062 152 D CA -2.354 51.630 54.000 -0.028 0.000 1.085 152 D CB 0.438 41.284 40.800 0.077 0.000 1.350 152 D HN 0.224 nan 8.370 nan 0.000 0.575 153 P HA 0.050 nan 4.420 nan 0.000 0.231 153 P C 0.721 177.983 177.300 -0.063 0.000 1.158 153 P CA 1.173 64.115 63.100 -0.264 0.000 0.763 153 P CB 0.071 31.518 31.700 -0.420 0.000 0.805 154 A N -0.827 122.022 122.820 0.049 0.000 2.169 154 A HA 0.406 4.726 4.320 0.000 0.000 0.212 154 A C 1.760 179.448 177.584 0.172 0.000 1.153 154 A CA 0.936 53.103 52.037 0.217 0.000 0.756 154 A CB -1.046 18.195 19.000 0.402 0.000 0.813 154 A HN 0.242 nan 8.150 nan 0.000 0.471 155 G N -2.518 106.375 108.800 0.154 0.000 2.157 155 G HA2 -0.297 3.663 3.960 0.000 0.000 0.239 155 G HA3 -0.297 3.663 3.960 0.000 0.000 0.239 155 G C 0.028 175.069 174.900 0.235 0.000 0.982 155 G CA 0.282 45.459 45.100 0.130 0.000 0.650 155 G HN 0.855 nan 8.290 nan 0.000 0.527 156 Y N 0.824 121.232 120.300 0.181 0.000 2.335 156 Y HA 0.661 5.211 4.550 0.000 0.000 0.323 156 Y C 0.075 176.161 175.900 0.309 0.000 1.224 156 Y CA -0.499 57.729 58.100 0.213 0.000 1.241 156 Y CB 0.856 39.422 38.460 0.176 0.000 1.235 156 Y HN 0.836 nan 8.280 nan 0.000 0.492 157 Y N 3.298 123.155 120.300 -0.739 0.000 2.641 157 Y HA 0.654 5.204 4.550 0.000 0.000 0.333 157 Y C -2.299 173.250 175.900 -0.585 0.000 1.174 157 Y CA -1.390 56.464 58.100 -0.409 0.000 1.057 157 Y CB 0.665 39.084 38.460 -0.069 0.000 1.322 157 Y HN 0.740 nan 8.280 nan 0.000 0.457 158 V N 1.088 120.674 119.914 -0.547 0.000 3.300 158 V HA 0.870 4.990 4.120 0.000 0.000 0.289 158 V C -0.599 175.286 176.094 -0.348 0.000 1.533 158 V CA -0.138 61.803 62.300 -0.599 0.000 1.059 158 V CB 1.983 33.437 31.823 -0.615 0.000 1.161 158 V HN 1.603 nan 8.190 nan 0.000 0.462 159 G N 1.424 109.907 108.800 -0.528 0.000 2.451 159 G HA2 0.665 4.626 3.960 0.000 0.000 0.303 159 G HA3 0.665 4.626 3.960 0.000 0.000 0.303 159 G C -1.801 172.729 174.900 -0.618 0.000 1.166 159 G CA -0.225 44.350 45.100 -0.875 0.000 0.884 159 G HN 0.679 nan 8.290 nan 0.000 0.514 160 Y N -1.010 119.087 120.300 -0.337 0.000 2.605 160 Y HA 0.386 4.936 4.550 0.000 0.000 0.343 160 Y C 1.264 177.085 175.900 -0.133 0.000 1.036 160 Y CA -1.034 56.967 58.100 -0.165 0.000 1.065 160 Y CB 2.534 40.935 38.460 -0.098 0.000 1.288 160 Y HN 0.497 nan 8.280 nan 0.000 0.481 161 K N 1.158 121.615 120.400 0.096 0.000 2.167 161 K HA 0.456 4.776 4.320 0.000 0.000 0.203 161 K C 0.011 176.629 176.600 0.029 0.000 1.052 161 K CA 1.064 57.372 56.287 0.034 0.000 0.956 161 K CB 0.316 32.835 32.500 0.033 0.000 0.735 161 K HN 0.604 nan 8.250 nan 0.000 0.451 162 A N -0.036 122.825 122.820 0.068 0.000 2.567 162 A HA 0.550 4.870 4.320 0.000 0.000 0.291 162 A C -1.154 176.410 177.584 -0.034 0.000 1.048 162 A CA -0.587 51.452 52.037 0.003 0.000 0.661 162 A CB 1.757 20.747 19.000 -0.015 0.000 1.288 162 A HN -0.073 nan 8.150 nan 0.000 0.424 163 T N -1.225 113.244 114.554 -0.143 0.000 2.786 163 T HA 0.793 5.143 4.350 0.000 0.000 0.316 163 T C -1.449 173.142 174.700 -0.181 0.000 1.503 163 T CA 0.455 62.384 62.100 -0.285 0.000 1.019 163 T CB 1.437 69.800 68.868 -0.843 0.000 1.415 163 T HN 2.414 nan 8.240 nan 0.000 0.496 164 A N 1.427 124.154 122.820 -0.154 0.000 2.498 164 A HA 0.897 5.217 4.320 0.000 0.000 0.298 164 A C -0.810 176.731 177.584 -0.073 0.000 1.075 164 A CA -0.588 51.400 52.037 -0.081 0.000 0.714 164 A CB 2.076 21.060 19.000 -0.027 0.000 1.299 164 A HN 0.794 nan 8.150 nan 0.000 0.407 165 T N -0.151 114.376 114.554 -0.046 0.000 2.956 165 T HA 0.813 5.163 4.350 0.000 0.000 0.312 165 T C -0.053 174.641 174.700 -0.009 0.000 1.151 165 T CA 0.232 62.320 62.100 -0.021 0.000 1.024 165 T CB 1.743 70.593 68.868 -0.029 0.000 1.140 165 T HN 2.459 nan 8.240 nan 0.000 0.473 166 G N 2.771 111.577 108.800 0.011 0.000 2.334 166 G HA2 0.162 4.122 3.960 0.000 0.000 0.315 166 G HA3 0.162 4.122 3.960 0.000 0.000 0.315 166 G C -2.708 172.204 174.900 0.019 0.000 1.284 166 G CA -0.668 44.436 45.100 0.006 0.000 0.985 166 G HN 0.481 nan 8.290 nan 0.000 0.504 167 P HA 0.017 nan 4.420 nan 0.000 0.215 167 P C 1.121 178.433 177.300 0.019 0.000 1.157 167 P CA 1.550 64.661 63.100 0.018 0.000 0.868 167 P CB 0.087 31.794 31.700 0.010 0.000 0.788 168 K N -0.088 120.323 120.400 0.018 0.000 2.675 168 K HA 0.071 4.391 4.320 0.000 0.000 0.213 168 K C 1.591 178.205 176.600 0.023 0.000 1.074 168 K CA -0.144 56.156 56.287 0.021 0.000 1.172 168 K CB 0.024 32.538 32.500 0.023 0.000 0.927 168 K HN 0.130 nan 8.250 nan 0.000 0.471 169 Q N 1.706 121.520 119.800 0.022 0.000 2.077 169 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 169 Q C 1.842 177.857 176.000 0.025 0.000 0.989 169 Q CA 1.988 57.803 55.803 0.021 0.000 0.853 169 Q CB 0.166 28.919 28.738 0.025 0.000 0.907 169 Q HN 0.320 nan 8.270 nan 0.000 0.418 170 Q N 0.473 120.289 119.800 0.027 0.000 2.135 170 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 170 Q C 1.655 177.673 176.000 0.031 0.000 0.981 170 Q CA 2.166 57.986 55.803 0.028 0.000 0.856 170 Q CB -0.030 28.722 28.738 0.024 0.000 0.902 170 Q HN 0.440 nan 8.270 nan 0.000 0.425 171 E N -0.352 119.865 120.200 0.029 0.000 2.047 171 E HA -0.115 4.235 4.350 0.000 0.000 0.191 171 E C 1.803 178.427 176.600 0.041 0.000 0.987 171 E CA 1.281 57.699 56.400 0.030 0.000 0.799 171 E CB -0.199 29.515 29.700 0.024 0.000 0.752 171 E HN 0.348 nan 8.360 nan 0.000 0.449 172 I N 1.097 121.692 120.570 0.042 0.000 2.208 172 I HA -0.235 3.935 4.170 0.000 0.000 0.245 172 I C 1.983 178.134 176.117 0.057 0.000 1.097 172 I CA 1.458 62.789 61.300 0.052 0.000 1.363 172 I CB -1.715 36.310 38.000 0.041 0.000 1.051 172 I HN 0.132 nan 8.210 nan 0.000 0.413 173 T N 1.254 115.835 114.554 0.046 0.000 2.643 173 T HA -0.164 4.186 4.350 0.000 0.000 0.264 173 T C 1.959 176.699 174.700 0.067 0.000 1.045 173 T CA 2.581 64.712 62.100 0.052 0.000 1.155 173 T CB -0.738 68.159 68.868 0.048 0.000 0.863 173 T HN 0.547 nan 8.240 nan 0.000 0.420 174 T N 1.806 116.396 114.554 0.060 0.000 2.803 174 T HA -0.203 4.147 4.350 0.000 0.000 0.269 174 T C 1.891 176.641 174.700 0.083 0.000 1.052 174 T CA 1.365 63.503 62.100 0.063 0.000 1.136 174 T CB -0.569 68.327 68.868 0.047 0.000 0.864 174 T HN 0.301 nan 8.240 nan 0.000 0.467 175 N N 1.891 120.646 118.700 0.091 0.000 2.025 175 N HA -0.076 4.664 4.740 0.000 0.000 0.194 175 N C 1.939 177.565 175.510 0.193 0.000 1.044 175 N CA 1.628 54.755 53.050 0.129 0.000 0.851 175 N CB -0.476 38.085 38.487 0.124 0.000 1.036 175 N HN 0.474 nan 8.380 nan 0.000 0.422 176 L N 1.014 122.336 121.223 0.165 0.000 2.046 176 L HA -0.113 4.227 4.340 0.000 0.000 0.208 176 L C 2.513 179.488 176.870 0.175 0.000 1.077 176 L CA 1.151 56.086 54.840 0.158 0.000 0.747 176 L CB -0.571 41.541 42.059 0.088 0.000 0.896 176 L HN 0.246 nan 8.230 nan 0.000 0.432 177 E N 0.486 120.764 120.200 0.130 0.000 2.086 177 E HA -0.277 4.073 4.350 0.000 0.000 0.200 177 E C 1.937 178.612 176.600 0.124 0.000 1.012 177 E CA 1.963 58.431 56.400 0.112 0.000 0.812 177 E CB -0.187 29.564 29.700 0.085 0.000 0.743 177 E HN 0.585 nan 8.360 nan 0.000 0.453 178 N N -0.424 118.356 118.700 0.133 0.000 2.142 178 N HA -0.137 4.603 4.740 0.000 0.000 0.186 178 N C 1.258 176.858 175.510 0.150 0.000 1.023 178 N CA 0.113 53.234 53.050 0.119 0.000 0.852 178 N CB -0.175 38.376 38.487 0.106 0.000 0.998 178 N HN 0.191 nan 8.380 nan 0.000 0.424 187 E N 2.250 122.154 120.200 -0.493 0.000 2.130 187 E HA -0.176 4.174 4.350 0.000 0.000 0.196 187 E C 1.949 178.510 176.600 -0.065 0.000 0.998 187 E CA 2.255 58.414 56.400 -0.401 0.000 0.806 187 E CB -0.113 29.188 29.700 -0.665 0.000 0.738 187 E HN -0.054 nan 8.360 nan 0.000 0.459 188 K N 0.056 120.421 120.400 -0.057 0.000 2.148 188 K HA -0.015 4.306 4.320 0.000 0.000 0.204 188 K C 2.039 178.702 176.600 0.106 0.000 1.050 188 K CA 0.612 56.916 56.287 0.028 0.000 0.942 188 K CB -0.310 32.199 32.500 0.015 0.000 0.724 188 K HN 0.103 nan 8.250 nan 0.000 0.446 189 V N 0.739 120.717 119.914 0.106 0.000 2.548 189 V HA -0.131 3.989 4.120 0.000 0.000 0.249 189 V C 2.381 178.577 176.094 0.170 0.000 1.055 189 V CA 0.931 63.292 62.300 0.101 0.000 1.065 189 V CB -0.310 31.548 31.823 0.059 0.000 0.681 189 V HN -0.079 nan 8.190 nan 0.000 0.462 190 V N 0.189 120.225 119.914 0.203 0.000 2.358 190 V HA -0.247 3.873 4.120 0.000 0.000 0.246 190 V C 2.414 178.611 176.094 0.172 0.000 1.047 190 V CA 1.988 64.406 62.300 0.196 0.000 1.035 190 V CB -0.623 31.364 31.823 0.273 0.000 0.658 190 V HN 0.599 nan 8.190 nan 0.000 0.452 191 E N -0.461 119.837 120.200 0.163 0.000 2.077 191 E HA -0.230 4.120 4.350 0.000 0.000 0.193 191 E C 2.025 178.741 176.600 0.193 0.000 0.989 191 E CA 1.550 58.036 56.400 0.144 0.000 0.800 191 E CB -0.249 29.515 29.700 0.108 0.000 0.746 191 E HN 0.625 nan 8.360 nan 0.000 0.452 192 F N 1.705 121.698 119.950 0.072 0.000 2.102 192 F HA -0.177 4.350 4.527 0.000 0.000 0.298 192 F C 2.168 178.027 175.800 0.098 0.000 1.105 192 F CA 1.438 59.496 58.000 0.097 0.000 1.239 192 F CB -0.560 38.450 39.000 0.016 0.000 0.991 192 F HN -0.049 nan 8.300 nan 0.000 0.474 193 A N 1.250 124.343 122.820 0.455 0.000 1.859 193 A HA -0.211 4.109 4.320 0.000 0.000 0.217 193 A C 2.370 180.032 177.584 0.129 0.000 1.198 193 A CA 2.337 54.540 52.037 0.276 0.000 0.629 193 A CB -1.417 17.686 19.000 0.173 0.000 0.830 193 A HN 0.522 nan 8.150 nan 0.000 0.446 194 I N -0.708 119.924 120.570 0.104 0.000 2.264 194 I HA -0.241 3.929 4.170 0.000 0.000 0.248 194 I C 2.630 178.820 176.117 0.121 0.000 1.111 194 I CA 1.719 63.066 61.300 0.079 0.000 1.382 194 I CB -0.801 37.243 38.000 0.072 0.000 1.060 194 I HN 0.300 nan 8.210 nan 0.000 0.418 195 T N -0.485 114.112 114.554 0.072 0.000 2.595 195 T HA -0.219 4.131 4.350 0.000 0.000 0.264 195 T C 1.836 176.507 174.700 -0.048 0.000 1.058 195 T CA 1.406 63.506 62.100 0.001 0.000 1.166 195 T CB -0.509 68.323 68.868 -0.060 0.000 0.863 195 T HN 0.403 nan 8.240 nan 0.000 0.415 196 H N 0.142 119.068 119.070 -0.239 0.000 2.457 196 H HA -0.068 4.488 4.556 0.000 0.000 0.297 196 H C 2.310 177.610 175.328 -0.047 0.000 1.092 196 H CA 1.561 57.489 56.048 -0.199 0.000 1.309 196 H CB -0.198 29.363 29.762 -0.334 0.000 1.382 196 H HN 0.279 nan 8.280 nan 0.000 0.535 197 M N 0.792 120.471 119.600 0.132 0.000 2.086 197 M HA -0.117 4.363 4.480 0.000 0.000 0.261 197 M C 2.106 178.528 176.300 0.205 0.000 1.067 197 M CA 1.479 56.884 55.300 0.175 0.000 1.116 197 M CB -0.272 32.444 32.600 0.193 0.000 1.348 197 M HN 0.096 nan 8.290 nan 0.000 0.407 198 I N 0.391 121.088 120.570 0.212 0.000 2.163 198 I HA -0.320 3.850 4.170 0.000 0.000 0.243 198 I C 1.734 177.827 176.117 -0.039 0.000 1.085 198 I CA 1.491 62.820 61.300 0.048 0.000 1.347 198 I CB -0.829 37.181 38.000 0.016 0.000 1.044 198 I HN 0.322 nan 8.210 nan 0.000 0.408 199 D N 1.057 121.422 120.400 -0.058 0.000 2.117 199 D HA -0.155 4.485 4.640 0.000 0.000 0.197 199 D C 2.215 178.486 176.300 -0.050 0.000 0.987 199 D CA 1.644 55.589 54.000 -0.092 0.000 0.829 199 D CB -0.262 40.428 40.800 -0.183 0.000 0.961 199 D HN 0.371 nan 8.370 nan 0.000 0.460 200 A N 0.401 123.215 122.820 -0.010 0.000 1.872 200 A HA -0.019 4.302 4.320 0.000 0.000 0.214 200 A C 2.257 179.847 177.584 0.010 0.000 1.187 200 A CA 0.700 52.745 52.037 0.013 0.000 0.614 200 A CB -0.615 18.413 19.000 0.047 0.000 0.826 200 A HN 0.191 nan 8.150 nan 0.000 0.442 201 L N -0.912 120.324 121.223 0.021 0.000 2.395 201 L HA 0.120 4.460 4.340 0.000 0.000 0.218 201 L C 1.491 178.335 176.870 -0.043 0.000 1.130 201 L CA 0.532 55.377 54.840 0.008 0.000 0.826 201 L CB -0.634 41.458 42.059 0.055 0.000 0.941 201 L HN 0.600 nan 8.230 nan 0.000 0.451 202 G N 1.580 110.341 108.800 -0.065 0.000 2.333 202 G HA2 -0.229 3.731 3.960 0.000 0.000 0.296 202 G HA3 -0.229 3.731 3.960 0.000 0.000 0.296 202 G C -0.051 174.761 174.900 -0.146 0.000 1.059 202 G CA 0.469 45.514 45.100 -0.091 0.000 1.050 202 G HN 0.319 nan 8.290 nan 0.000 0.508 203 T N -0.914 113.493 114.554 -0.245 0.000 2.894 203 T HA 0.560 4.910 4.350 0.000 0.000 0.309 203 T C -0.744 173.595 174.700 -0.601 0.000 1.208 203 T CA -0.730 61.133 62.100 -0.395 0.000 1.016 203 T CB 2.350 70.937 68.868 -0.468 0.000 1.192 203 T HN 0.289 nan 8.240 nan 0.000 0.491 204 E N 0.604 120.504 120.200 -0.501 0.000 2.204 204 E HA 0.691 5.041 4.350 0.000 0.000 0.276 204 E C -1.476 174.825 176.600 -0.499 0.000 0.974 204 E CA -0.458 55.705 56.400 -0.394 0.000 0.815 204 E CB 0.685 30.279 29.700 -0.178 0.000 1.119 204 E HN 0.431 nan 8.360 nan 0.000 0.393 205 F N 1.049 120.995 119.950 -0.006 0.000 2.561 205 F HA 0.463 4.990 4.527 0.000 0.000 0.321 205 F C 0.682 176.483 175.800 0.001 0.000 1.065 205 F CA -0.861 57.138 58.000 -0.002 0.000 0.934 205 F CB 1.856 40.856 39.000 0.000 0.000 1.215 205 F HN 0.464 nan 8.300 nan 0.000 0.471 206 S N 0.696 116.525 115.700 0.216 0.000 2.768 206 S HA 0.350 4.820 4.470 0.000 0.000 0.300 206 S C 0.658 175.320 174.600 0.104 0.000 1.122 206 S CA -0.698 57.573 58.200 0.118 0.000 0.995 206 S CB 1.376 64.622 63.200 0.078 0.000 1.195 206 S HN 0.776 nan 8.310 nan 0.000 0.547 207 K N 0.081 120.520 120.400 0.065 0.000 2.486 207 K HA 0.114 4.434 4.320 0.000 0.000 0.194 207 K C 0.165 176.784 176.600 0.032 0.000 1.033 207 K CA 0.664 56.978 56.287 0.045 0.000 1.004 207 K CB -0.460 32.062 32.500 0.037 0.000 0.798 207 K HN 0.431 nan 8.250 nan 0.000 0.495 208 N N 1.045 119.769 118.700 0.040 0.000 2.204 208 N HA 0.020 4.760 4.740 0.000 0.000 0.219 208 N C -0.314 175.217 175.510 0.034 0.000 1.151 208 N CA 0.138 53.206 53.050 0.030 0.000 0.867 208 N CB 0.862 39.367 38.487 0.030 0.000 1.043 208 N HN 0.216 nan 8.380 nan 0.000 0.516 209 D N 0.129 120.559 120.400 0.051 0.000 2.398 209 D HA 0.238 4.878 4.640 0.000 0.000 0.210 209 D C 0.552 176.817 176.300 -0.059 0.000 1.094 209 D CA 0.206 54.250 54.000 0.072 0.000 0.839 209 D CB 1.409 42.359 40.800 0.251 0.000 0.963 209 D HN 0.175 nan 8.370 nan 0.000 0.506 210 L N -0.185 120.975 121.223 -0.105 0.000 2.257 210 L HA 0.546 4.886 4.340 0.000 0.000 0.257 210 L C -0.421 176.385 176.870 -0.106 0.000 1.033 210 L CA -0.834 53.890 54.840 -0.194 0.000 0.835 210 L CB 2.646 44.545 42.059 -0.265 0.000 1.398 210 L HN -0.279 nan 8.230 nan 0.000 0.429 211 E N 0.387 120.519 120.200 -0.113 0.000 2.313 211 E HA 0.492 4.842 4.350 0.000 0.000 0.280 211 E C -2.054 174.497 176.600 -0.082 0.000 0.898 211 E CA -0.372 55.984 56.400 -0.074 0.000 0.803 211 E CB 2.371 32.041 29.700 -0.049 0.000 1.286 211 E HN 0.268 nan 8.360 nan 0.000 0.401 212 V N 2.332 122.197 119.914 -0.082 0.000 2.680 212 V HA 0.858 4.978 4.120 0.000 0.000 0.309 212 V C 0.330 176.317 176.094 -0.179 0.000 1.052 212 V CA -0.517 61.722 62.300 -0.101 0.000 0.908 212 V CB 1.932 33.715 31.823 -0.067 0.000 1.001 212 V HN 0.697 nan 8.190 nan 0.000 0.431 213 G N 1.964 110.636 108.800 -0.213 0.000 2.591 213 G HA2 0.700 4.660 3.960 0.000 0.000 0.306 213 G HA3 0.700 4.660 3.960 0.000 0.000 0.306 213 G C -1.574 172.997 174.900 -0.548 0.000 1.334 213 G CA -0.563 44.284 45.100 -0.422 0.000 0.981 213 G HN 0.595 nan 8.290 nan 0.000 0.491 214 V N 0.389 119.626 119.914 -1.128 0.000 2.709 214 V HA 0.819 4.939 4.120 0.000 0.000 0.308 214 V C 0.044 175.594 176.094 -0.907 0.000 1.062 214 V CA -0.915 60.773 62.300 -1.020 0.000 0.901 214 V CB 1.711 32.617 31.823 -1.529 0.000 1.003 214 V HN 1.209 nan 8.190 nan 0.000 0.425 215 A N 2.780 125.433 122.820 -0.279 0.000 2.304 215 A HA 0.907 5.227 4.320 0.000 0.000 0.314 215 A C 0.033 177.617 177.584 0.000 0.000 1.187 215 A CA -0.185 51.859 52.037 0.012 0.000 0.810 215 A CB 1.339 20.462 19.000 0.205 0.000 1.183 215 A HN 1.041 nan 8.150 nan 0.000 0.487 216 T N -0.761 113.833 114.554 0.067 0.000 2.883 216 T HA 0.643 4.993 4.350 0.000 0.000 0.284 216 T C -0.104 174.663 174.700 0.112 0.000 1.041 216 T CA -0.904 61.260 62.100 0.106 0.000 1.007 216 T CB 0.810 69.773 68.868 0.160 0.000 1.220 216 T HN 0.519 nan 8.240 nan 0.000 0.552 217 K N 1.714 122.176 120.400 0.103 0.000 2.453 217 K HA 0.185 4.505 4.320 0.000 0.000 0.280 217 K C -0.011 176.643 176.600 0.090 0.000 1.045 217 K CA 0.714 57.053 56.287 0.087 0.000 1.059 217 K CB -1.164 31.382 32.500 0.076 0.000 0.901 217 K HN 0.714 nan 8.250 nan 0.000 0.475 221 F N 6.045 126.059 119.950 0.107 0.000 2.518 221 F HA 0.715 5.242 4.527 0.000 0.000 0.323 221 F C -1.645 174.188 175.800 0.055 0.000 1.129 221 F CA -0.557 57.435 58.000 -0.015 0.000 0.920 221 F CB 0.922 39.899 39.000 -0.038 0.000 1.160 221 F HN 0.428 nan 8.300 nan 0.000 0.440 222 F N 1.919 121.316 119.950 -0.922 0.000 2.643 222 F HA 0.818 5.345 4.527 0.000 0.000 0.314 222 F C -0.898 174.395 175.800 -0.845 0.000 1.096 222 F CA -0.956 56.634 58.000 -0.683 0.000 0.953 222 F CB 1.377 40.135 39.000 -0.404 0.000 1.345 222 F HN 0.527 nan 8.300 nan 0.000 0.468 223 T N 0.185 114.513 114.554 -0.377 0.000 2.888 223 T HA 0.718 5.068 4.350 0.000 0.000 0.284 223 T C -0.618 174.024 174.700 -0.097 0.000 1.017 223 T CA -0.847 61.057 62.100 -0.327 0.000 1.022 223 T CB 1.433 70.194 68.868 -0.178 0.000 1.013 223 T HN 0.787 nan 8.240 nan 0.000 0.465 224 L N 2.733 123.903 121.223 -0.090 0.000 2.399 224 L HA 0.497 4.837 4.340 0.000 0.000 0.266 224 L C 1.166 178.047 176.870 0.018 0.000 1.114 224 L CA -0.952 53.902 54.840 0.024 0.000 0.804 224 L CB 1.217 43.310 42.059 0.056 0.000 1.146 224 L HN 0.980 nan 8.230 nan 0.000 0.451 225 S N 0.919 116.645 115.700 0.043 0.000 2.669 225 S HA 0.447 4.917 4.470 0.000 0.000 0.270 225 S C 1.064 175.681 174.600 0.030 0.000 1.225 225 S CA -0.207 58.009 58.200 0.027 0.000 0.991 225 S CB 1.642 64.859 63.200 0.029 0.000 0.987 225 S HN 0.709 nan 8.310 nan 0.000 0.552 226 A N 1.336 124.169 122.820 0.020 0.000 1.896 226 A HA -0.197 4.123 4.320 0.000 0.000 0.220 226 A C 2.154 179.758 177.584 0.032 0.000 1.206 226 A CA 2.016 54.067 52.037 0.022 0.000 0.647 226 A CB -1.254 17.757 19.000 0.019 0.000 0.828 226 A HN 0.882 nan 8.150 nan 0.000 0.455 227 E N 0.167 120.387 120.200 0.034 0.000 2.085 227 E HA -0.195 4.155 4.350 0.000 0.000 0.194 227 E C 1.788 178.421 176.600 0.054 0.000 0.994 227 E CA 1.494 57.917 56.400 0.038 0.000 0.801 227 E CB -0.818 28.901 29.700 0.033 0.000 0.743 227 E HN 0.830 nan 8.360 nan 0.000 0.453 228 N N 0.250 118.993 118.700 0.071 0.000 2.149 228 N HA -0.144 4.596 4.740 0.000 0.000 0.188 228 N C 1.970 177.547 175.510 0.111 0.000 1.019 228 N CA 0.874 53.993 53.050 0.114 0.000 0.857 228 N CB -0.156 38.427 38.487 0.160 0.000 0.997 228 N HN 0.105 nan 8.380 nan 0.000 0.426 229 I N 0.785 121.404 120.570 0.082 0.000 2.193 229 I HA -0.184 3.986 4.170 0.000 0.000 0.240 229 I C 2.479 178.631 176.117 0.058 0.000 1.084 229 I CA 0.851 62.192 61.300 0.067 0.000 1.365 229 I CB -0.223 37.800 38.000 0.038 0.000 1.064 229 I HN 0.019 nan 8.210 nan 0.000 0.410 230 E N 1.416 121.645 120.200 0.049 0.000 2.136 230 E HA -0.338 4.012 4.350 0.000 0.000 0.202 230 E C 2.008 178.632 176.600 0.040 0.000 1.019 230 E CA 2.130 58.556 56.400 0.043 0.000 0.819 230 E CB -0.261 29.461 29.700 0.036 0.000 0.739 230 E HN 0.555 nan 8.360 nan 0.000 0.458 231 E N -0.704 119.521 120.200 0.041 0.000 2.106 231 E HA -0.220 4.130 4.350 0.000 0.000 0.192 231 E C 2.199 178.817 176.600 0.030 0.000 0.984 231 E CA 0.920 57.338 56.400 0.031 0.000 0.806 231 E CB -0.110 29.607 29.700 0.029 0.000 0.750 231 E HN 0.077 nan 8.360 nan 0.000 0.458 232 R N -0.111 120.417 120.500 0.047 0.000 2.090 232 R HA -0.041 4.299 4.340 0.000 0.000 0.228 232 R C 2.201 178.531 176.300 0.051 0.000 1.110 232 R CA 0.671 56.801 56.100 0.049 0.000 0.973 232 R CB -0.338 30.012 30.300 0.084 0.000 0.869 232 R HN 0.204 nan 8.270 nan 0.000 0.440 233 L N -0.450 120.806 121.223 0.055 0.000 2.056 233 L HA -0.102 4.238 4.340 0.000 0.000 0.207 233 L C 2.102 178.999 176.870 0.046 0.000 1.078 233 L CA 1.374 56.251 54.840 0.061 0.000 0.749 233 L CB -0.648 41.452 42.059 0.069 0.000 0.901 233 L HN 0.013 nan 8.230 nan 0.000 0.433 234 V N -0.374 119.561 119.914 0.035 0.000 2.287 234 V HA -0.336 3.785 4.120 0.000 0.000 0.248 234 V C 2.727 178.833 176.094 0.020 0.000 1.053 234 V CA 1.631 63.945 62.300 0.025 0.000 1.027 234 V CB -1.173 30.661 31.823 0.019 0.000 0.646 234 V HN 0.533 nan 8.190 nan 0.000 0.447 235 A N 0.886 123.717 122.820 0.019 0.000 1.903 235 A HA -0.267 4.053 4.320 0.000 0.000 0.219 235 A C 2.154 179.751 177.584 0.021 0.000 1.191 235 A CA 2.494 54.539 52.037 0.014 0.000 0.638 235 A CB -0.748 18.257 19.000 0.008 0.000 0.823 235 A HN 0.745 nan 8.150 nan 0.000 0.451 236 I N -2.884 117.705 120.570 0.031 0.000 2.394 236 I HA -0.009 4.161 4.170 0.000 0.000 0.251 236 I C 2.390 178.520 176.117 0.021 0.000 1.136 236 I CA 1.330 62.649 61.300 0.032 0.000 1.425 236 I CB -0.572 37.454 38.000 0.044 0.000 1.079 236 I HN 0.196 nan 8.210 nan 0.000 0.425 237 A N 1.459 124.291 122.820 0.021 0.000 1.902 237 A HA -0.141 4.180 4.320 0.000 0.000 0.217 237 A C 1.661 179.250 177.584 0.008 0.000 1.181 237 A CA 1.320 53.365 52.037 0.013 0.000 0.623 237 A CB -0.720 18.289 19.000 0.015 0.000 0.818 237 A HN 0.651 nan 8.150 nan 0.000 0.443 238 E N -0.467 119.738 120.200 0.009 0.000 2.261 238 E HA 0.181 4.532 4.350 0.000 0.000 0.308 238 E C 0.271 176.876 176.600 0.007 0.000 1.400 238 E CA -0.068 56.336 56.400 0.006 0.000 1.542 238 E CB 0.046 29.749 29.700 0.005 0.000 1.369 238 E HN 0.676 nan 8.360 nan 0.000 0.493 239 Q N 0.186 119.989 119.800 0.006 0.000 1.559 239 Q HA 0.006 4.346 4.340 0.000 0.000 0.164 239 Q C -0.474 175.526 176.000 0.001 0.000 0.668 239 Q CA 0.016 55.824 55.803 0.007 0.000 0.705 239 Q CB 0.743 29.489 28.738 0.014 0.000 1.180 239 Q HN 0.229 nan 8.270 nan 0.000 0.369 240 D N 0.000 120.398 120.400 -0.003 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 240 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683