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 2fak_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 -0.112 0.000 1.274 6 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 6 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 7 G N -0.966 107.689 108.800 -0.241 0.000 2.653 7 G HA2 0.001 3.961 3.960 0.000 0.000 0.212 7 G HA3 0.001 3.961 3.960 0.000 0.000 0.212 7 G C 0.911 175.642 174.900 -0.283 0.000 1.138 7 G CA 1.395 46.351 45.100 -0.239 0.000 0.782 7 G HN 0.473 nan 8.290 nan 0.000 0.535 8 Y N 1.397 121.571 120.300 -0.210 0.000 2.583 8 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 8 Y C 2.163 177.982 175.900 -0.134 0.000 1.157 8 Y CA 0.021 57.933 58.100 -0.312 0.000 1.315 8 Y CB 0.024 38.392 38.460 -0.152 0.000 1.021 8 Y HN 0.395 nan 8.280 nan 0.000 0.536 9 D N -0.251 120.206 120.400 0.095 0.000 2.392 9 D HA -0.134 4.506 4.640 0.000 0.000 0.228 9 D C 1.141 177.548 176.300 0.179 0.000 1.003 9 D CA 0.541 54.620 54.000 0.133 0.000 0.917 9 D CB -0.086 40.799 40.800 0.142 0.000 0.890 9 D HN 0.324 nan 8.370 nan 0.000 0.532 10 R N -0.835 119.752 120.500 0.143 0.000 2.437 10 R HA 0.186 4.526 4.340 0.000 0.000 0.257 10 R C 1.057 177.617 176.300 0.433 0.000 0.927 10 R CA -0.089 56.155 56.100 0.240 0.000 1.078 10 R CB 0.212 30.600 30.300 0.147 0.000 1.161 10 R HN 0.473 nan 8.270 nan 0.000 0.529 11 H N 0.038 119.214 119.070 0.177 0.000 2.481 11 H HA 0.184 4.740 4.556 0.000 0.000 0.291 11 H C 0.992 176.369 175.328 0.082 0.000 1.009 11 H CA -0.102 56.030 56.048 0.140 0.000 1.282 11 H CB 0.742 30.586 29.762 0.138 0.000 1.457 11 H HN -0.021 nan 8.280 nan 0.000 0.525 12 I N 1.010 121.695 120.570 0.192 0.000 2.863 12 I HA 0.290 4.460 4.170 0.000 0.000 0.311 12 I C 0.902 177.053 176.117 0.056 0.000 1.026 12 I CA -0.716 60.641 61.300 0.094 0.000 1.077 12 I CB 1.475 39.511 38.000 0.060 0.000 1.262 12 I HN 0.075 nan 8.210 nan 0.000 0.461 13 T N 0.829 115.389 114.554 0.010 0.000 4.326 13 T HA 0.273 4.623 4.350 0.000 0.000 0.368 13 T C 0.764 175.387 174.700 -0.128 0.000 1.189 13 T CA 0.923 62.992 62.100 -0.051 0.000 0.907 13 T CB 0.180 69.015 68.868 -0.055 0.000 1.887 13 T HN 0.841 nan 8.240 nan 0.000 0.509 14 E N -0.328 119.884 120.200 0.020 0.000 3.966 14 E HA -0.228 4.122 4.350 0.000 0.000 0.204 14 E C -0.775 175.839 176.600 0.023 0.000 1.215 14 E CA 1.927 58.334 56.400 0.010 0.000 2.203 14 E CB -1.050 28.646 29.700 -0.005 0.000 1.837 14 E HN 0.554 nan 8.360 nan 0.000 0.327 15 F N -1.447 118.519 119.950 0.026 0.000 2.641 15 F HA 0.246 4.773 4.527 0.000 0.000 0.308 15 F C 0.849 176.665 175.800 0.027 0.000 1.105 15 F CA 0.072 58.076 58.000 0.007 0.000 0.964 15 F CB 1.682 40.683 39.000 0.002 0.000 1.294 15 F HN 0.187 nan 8.300 nan 0.000 0.442 16 S N 0.954 116.803 115.700 0.247 0.000 2.433 16 S HA 0.125 4.595 4.470 0.000 0.000 0.216 16 S C 1.320 176.004 174.600 0.140 0.000 1.031 16 S CA 0.328 58.644 58.200 0.192 0.000 0.931 16 S CB -0.092 63.236 63.200 0.213 0.000 0.875 16 S HN 0.630 nan 8.310 nan 0.000 0.553 17 K N 2.168 122.551 120.400 -0.030 0.000 2.365 17 K HA 0.135 4.455 4.320 0.000 0.000 0.197 17 K C 1.004 177.605 176.600 0.002 0.000 1.042 17 K CA 0.645 56.927 56.287 -0.008 0.000 0.987 17 K CB -0.167 32.327 32.500 -0.009 0.000 0.779 17 K HN 0.617 nan 8.250 nan 0.000 0.484 18 S N 1.200 116.899 115.700 -0.002 0.000 3.243 18 S HA -0.226 4.244 4.470 0.000 0.000 0.266 18 S C 1.150 175.742 174.600 -0.013 0.000 0.540 18 S CA 0.456 58.621 58.200 -0.059 0.000 1.320 18 S CB -2.307 60.787 63.200 -0.176 0.000 0.710 18 S HN 0.542 nan 8.310 nan 0.000 0.316 19 G N 0.281 109.068 108.800 -0.022 0.000 2.454 19 G HA2 -0.354 3.606 3.960 0.000 0.000 0.323 19 G HA3 -0.354 3.606 3.960 0.000 0.000 0.323 19 G C 0.324 175.287 174.900 0.105 0.000 0.933 19 G CA 1.133 46.193 45.100 -0.066 0.000 0.803 19 G HN 0.831 nan 8.290 nan 0.000 0.511 20 R N -1.494 119.024 120.500 0.030 0.000 2.674 20 R HA 0.726 5.066 4.340 0.000 0.000 0.266 20 R C 0.061 176.263 176.300 -0.162 0.000 1.016 20 R CA -0.912 55.105 56.100 -0.139 0.000 1.062 20 R CB 1.060 31.088 30.300 -0.453 0.000 1.142 20 R HN 0.127 nan 8.270 nan 0.000 0.517 21 L N 2.800 123.872 121.223 -0.252 0.000 2.457 21 L HA 0.261 4.601 4.340 0.000 0.000 0.252 21 L C 0.000 176.706 176.870 -0.274 0.000 1.132 21 L CA -0.391 54.323 54.840 -0.211 0.000 0.938 21 L CB 0.661 42.635 42.059 -0.141 0.000 1.246 21 L HN 0.704 nan 8.230 nan 0.000 0.476 22 Y N 0.051 120.234 120.300 -0.196 0.000 2.193 22 Y HA -0.286 4.264 4.550 0.000 0.000 0.285 22 Y C 2.486 177.970 175.900 -0.694 0.000 1.166 22 Y CA 1.364 59.155 58.100 -0.515 0.000 1.181 22 Y CB -0.065 38.082 38.460 -0.520 0.000 0.976 22 Y HN 0.553 nan 8.280 nan 0.000 0.520 23 Q N -0.508 119.193 119.800 -0.164 0.000 2.167 23 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 23 Q C 2.514 178.527 176.000 0.022 0.000 0.970 23 Q CA 1.200 56.982 55.803 -0.034 0.000 0.855 23 Q CB -0.566 28.201 28.738 0.049 0.000 0.911 23 Q HN 0.411 nan 8.270 nan 0.000 0.438 24 V N 1.068 120.989 119.914 0.011 0.000 2.453 24 V HA -0.198 3.922 4.120 0.000 0.000 0.247 24 V C 2.052 178.305 176.094 0.265 0.000 1.048 24 V CA 1.487 63.858 62.300 0.119 0.000 1.049 24 V CB -0.339 31.554 31.823 0.117 0.000 0.672 24 V HN 0.358 nan 8.190 nan 0.000 0.457 25 E N -0.572 119.697 120.200 0.116 0.000 2.047 25 E HA -0.197 4.153 4.350 0.000 0.000 0.191 25 E C 2.217 179.045 176.600 0.380 0.000 0.987 25 E CA 1.451 57.965 56.400 0.190 0.000 0.799 25 E CB -0.192 29.520 29.700 0.020 0.000 0.752 25 E HN 0.632 nan 8.360 nan 0.000 0.449 26 Y N 0.443 120.874 120.300 0.218 0.000 2.352 26 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 26 Y C 2.312 178.298 175.900 0.144 0.000 1.136 26 Y CA 0.444 58.644 58.100 0.166 0.000 1.227 26 Y CB -1.067 37.475 38.460 0.136 0.000 0.991 26 Y HN 0.032 nan 8.280 nan 0.000 0.545 27 A N -0.435 122.556 122.820 0.284 0.000 1.933 27 A HA -0.159 4.161 4.320 0.000 0.000 0.218 27 A C 2.039 179.679 177.584 0.094 0.000 1.175 27 A CA 1.197 53.313 52.037 0.132 0.000 0.628 27 A CB -1.250 17.777 19.000 0.044 0.000 0.814 27 A HN 0.343 nan 8.150 nan 0.000 0.444 28 F N -0.123 119.891 119.950 0.106 0.000 2.171 28 F HA -0.106 4.421 4.527 0.000 0.000 0.300 28 F C 2.259 178.109 175.800 0.083 0.000 1.090 28 F CA 1.786 59.837 58.000 0.084 0.000 1.293 28 F CB -0.026 39.019 39.000 0.075 0.000 1.013 28 F HN 0.040 nan 8.300 nan 0.000 0.486 29 K N 0.406 120.989 120.400 0.304 0.000 2.147 29 K HA -0.067 4.254 4.320 0.000 0.000 0.205 29 K C 2.081 178.754 176.600 0.121 0.000 1.049 29 K CA 1.114 57.516 56.287 0.193 0.000 0.936 29 K CB -0.720 31.886 32.500 0.177 0.000 0.722 29 K HN 0.172 nan 8.250 nan 0.000 0.446 30 A N -0.062 122.823 122.820 0.108 0.000 2.014 30 A HA -0.120 4.201 4.320 0.000 0.000 0.218 30 A C 2.041 179.653 177.584 0.046 0.000 1.163 30 A CA 1.958 54.033 52.037 0.063 0.000 0.652 30 A CB -1.073 17.959 19.000 0.053 0.000 0.808 30 A HN 0.512 nan 8.150 nan 0.000 0.449 31 T N -2.001 112.580 114.554 0.046 0.000 2.929 31 T HA -0.117 4.233 4.350 0.000 0.000 0.271 31 T C 1.255 175.970 174.700 0.024 0.000 1.085 31 T CA 1.540 63.655 62.100 0.025 0.000 1.125 31 T CB -0.442 68.436 68.868 0.016 0.000 0.874 31 T HN 0.374 nan 8.240 nan 0.000 0.494 32 N N 0.987 119.710 118.700 0.038 0.000 2.336 32 N HA 0.062 4.802 4.740 0.000 0.000 0.189 32 N C 1.205 176.717 175.510 0.005 0.000 1.113 32 N CA 0.059 53.121 53.050 0.019 0.000 0.858 32 N CB -0.173 38.335 38.487 0.035 0.000 0.970 32 N HN 0.615 nan 8.380 nan 0.000 0.471 33 Q N 1.080 120.887 119.800 0.013 0.000 2.442 33 Q HA -0.042 4.298 4.340 0.000 0.000 0.185 33 Q C -0.323 175.674 176.000 -0.006 0.000 0.869 33 Q CA 0.664 56.473 55.803 0.011 0.000 1.064 33 Q CB -0.743 28.009 28.738 0.024 0.000 1.087 33 Q HN 0.307 nan 8.270 nan 0.000 0.532 34 N N -0.570 118.090 118.700 -0.067 0.000 3.503 34 N HA 0.027 4.767 4.740 0.000 0.000 0.145 34 N C -1.511 173.956 175.510 -0.071 0.000 1.029 34 N CA -0.270 52.751 53.050 -0.048 0.000 2.824 34 N CB 0.330 38.802 38.487 -0.025 0.000 1.282 34 N HN 0.022 nan 8.380 nan 0.000 0.780 35 I N 1.217 121.715 120.570 -0.121 0.000 2.493 35 I HA 0.454 4.624 4.170 0.000 0.000 0.298 35 I C -0.141 175.918 176.117 -0.097 0.000 0.998 35 I CA -0.521 60.694 61.300 -0.142 0.000 1.137 35 I CB 1.524 39.348 38.000 -0.293 0.000 1.310 35 I HN 0.136 nan 8.210 nan 0.000 0.445 36 N N 3.337 121.998 118.700 -0.065 0.000 2.319 36 N HA 0.641 5.381 4.740 0.000 0.000 0.305 36 N C -0.770 174.708 175.510 -0.054 0.000 1.103 36 N CA -0.291 52.735 53.050 -0.039 0.000 0.815 36 N CB 2.490 40.978 38.487 0.002 0.000 1.288 36 N HN 0.690 nan 8.380 nan 0.000 0.493 37 S N 0.005 115.677 115.700 -0.046 0.000 2.596 37 S HA 0.816 5.286 4.470 0.000 0.000 0.270 37 S C -1.268 173.308 174.600 -0.040 0.000 1.155 37 S CA -0.806 57.364 58.200 -0.050 0.000 0.827 37 S CB 1.706 64.874 63.200 -0.053 0.000 1.130 37 S HN 0.455 nan 8.310 nan 0.000 0.467 38 L N -1.850 119.352 121.223 -0.035 0.000 2.540 38 L HA 1.079 5.419 4.340 0.000 0.000 0.256 38 L C -0.944 175.913 176.870 -0.022 0.000 1.001 38 L CA -0.922 53.900 54.840 -0.030 0.000 0.843 38 L CB 1.234 43.293 42.059 0.001 0.000 1.436 38 L HN 1.298 nan 8.230 nan 0.000 0.410 39 A N 1.195 123.996 122.820 -0.031 0.000 2.414 39 A HA 0.974 5.294 4.320 0.000 0.000 0.306 39 A C -0.810 176.766 177.584 -0.014 0.000 1.054 39 A CA -0.123 51.904 52.037 -0.016 0.000 0.724 39 A CB 1.904 20.889 19.000 -0.025 0.000 1.267 39 A HN 2.004 nan 8.150 nan 0.000 0.418 40 V N -0.832 119.075 119.914 -0.011 0.000 3.078 40 V HA 0.788 4.908 4.120 0.000 0.000 0.311 40 V C -0.692 175.369 176.094 -0.055 0.000 1.138 40 V CA -1.191 61.078 62.300 -0.052 0.000 1.007 40 V CB 1.887 33.654 31.823 -0.093 0.000 1.045 40 V HN 0.893 nan 8.190 nan 0.000 0.432 41 R N 1.597 122.047 120.500 -0.084 0.000 2.387 41 R HA 0.690 5.030 4.340 0.000 0.000 0.314 41 R C 0.454 176.702 176.300 -0.086 0.000 0.958 41 R CA -0.080 55.987 56.100 -0.056 0.000 0.846 41 R CB 1.982 32.263 30.300 -0.032 0.000 1.147 41 R HN 1.125 nan 8.270 nan 0.000 0.447 42 G N 1.003 109.777 108.800 -0.043 0.000 2.509 42 G HA2 0.022 3.982 3.960 0.000 0.000 0.269 42 G HA3 0.022 3.982 3.960 0.000 0.000 0.269 42 G C 0.382 175.274 174.900 -0.014 0.000 1.416 42 G CA -0.398 44.680 45.100 -0.037 0.000 1.052 42 G HN 0.529 nan 8.290 nan 0.000 0.542 43 K N -0.851 119.552 120.400 0.005 0.000 2.155 43 K HA -0.037 4.284 4.320 0.000 0.000 0.203 43 K C 0.355 176.974 176.600 0.031 0.000 1.052 43 K CA 1.619 57.914 56.287 0.014 0.000 0.948 43 K CB 0.193 32.705 32.500 0.019 0.000 0.728 43 K HN 0.566 nan 8.250 nan 0.000 0.448 44 D N -0.879 119.551 120.400 0.051 0.000 2.996 44 D HA 0.069 4.709 4.640 0.000 0.000 0.343 44 D C -0.569 175.779 176.300 0.079 0.000 1.574 44 D CA -0.617 53.420 54.000 0.063 0.000 0.773 44 D CB -0.947 39.894 40.800 0.069 0.000 1.241 44 D HN 0.192 nan 8.370 nan 0.000 0.469 45 C N -1.755 117.586 119.300 0.069 0.000 3.321 45 C HA 0.941 5.401 4.460 0.000 0.000 0.329 45 C C -0.805 174.207 174.990 0.036 0.000 1.394 45 C CA -0.498 58.557 59.018 0.062 0.000 1.291 45 C CB 1.553 29.363 27.740 0.116 0.000 1.606 45 C HN 0.150 nan 8.230 nan 0.000 0.463 46 T N 1.318 115.881 114.554 0.015 0.000 2.886 46 T HA 0.703 5.053 4.350 0.000 0.000 0.292 46 T C -0.782 173.914 174.700 -0.006 0.000 1.012 46 T CA -0.376 61.736 62.100 0.020 0.000 0.982 46 T CB 1.635 70.534 68.868 0.052 0.000 1.018 46 T HN 0.874 nan 8.240 nan 0.000 0.451 47 V N 3.057 122.973 119.914 0.004 0.000 2.680 47 V HA 0.769 4.889 4.120 0.000 0.000 0.309 47 V C -0.463 175.639 176.094 0.013 0.000 1.052 47 V CA -0.923 61.373 62.300 -0.007 0.000 0.908 47 V CB 1.985 33.827 31.823 0.030 0.000 1.001 47 V HN 0.823 nan 8.190 nan 0.000 0.431 48 V N 2.390 122.311 119.914 0.010 0.000 2.525 48 V HA 0.708 4.828 4.120 0.000 0.000 0.299 48 V C -0.880 175.211 176.094 -0.005 0.000 1.034 48 V CA -0.626 61.684 62.300 0.017 0.000 0.863 48 V CB 1.393 33.245 31.823 0.049 0.000 0.999 48 V HN 0.577 nan 8.190 nan 0.000 0.423 49 I N 3.676 124.236 120.570 -0.017 0.000 2.460 49 I HA 0.817 4.988 4.170 0.000 0.000 0.298 49 I C 0.297 176.371 176.117 -0.072 0.000 0.989 49 I CA 0.306 61.574 61.300 -0.053 0.000 1.173 49 I CB 1.970 39.936 38.000 -0.057 0.000 1.338 49 I HN 0.925 nan 8.210 nan 0.000 0.456 50 S N 4.603 120.241 115.700 -0.103 0.000 2.533 50 S HA 0.470 4.940 4.470 0.000 0.000 0.271 50 S C -1.160 173.351 174.600 -0.148 0.000 1.143 50 S CA -0.760 57.379 58.200 -0.103 0.000 0.891 50 S CB 1.029 64.197 63.200 -0.054 0.000 1.105 50 S HN 0.548 nan 8.310 nan 0.000 0.468 51 Q N 2.278 121.989 119.800 -0.149 0.000 2.364 51 Q HA 0.259 4.599 4.340 0.000 0.000 0.267 51 Q C -0.498 175.450 176.000 -0.088 0.000 0.999 51 Q CA 0.184 55.901 55.803 -0.143 0.000 0.886 51 Q CB 0.736 29.433 28.738 -0.068 0.000 1.243 51 Q HN 0.465 nan 8.270 nan 0.000 0.415 52 K N 2.860 123.226 120.400 -0.057 0.000 2.483 52 K HA 0.273 4.593 4.320 0.000 0.000 0.256 52 K C -1.269 175.341 176.600 0.016 0.000 0.961 52 K CA -0.442 55.841 56.287 -0.007 0.000 0.873 52 K CB 0.669 33.167 32.500 -0.003 0.000 1.107 52 K HN 0.348 nan 8.250 nan 0.000 0.432 53 K N 3.233 123.646 120.400 0.023 0.000 2.358 53 K HA 0.327 4.647 4.320 0.000 0.000 0.260 53 K C -1.005 175.621 176.600 0.044 0.000 0.956 53 K CA -0.905 55.401 56.287 0.031 0.000 0.834 53 K CB 2.249 34.760 32.500 0.019 0.000 1.102 53 K HN 0.217 nan 8.250 nan 0.000 0.431 54 V N 5.180 125.117 119.914 0.039 0.000 2.250 54 V HA 0.113 4.233 4.120 0.000 0.000 0.268 54 V C -0.998 175.114 176.094 0.031 0.000 1.043 54 V CA -1.110 61.213 62.300 0.038 0.000 0.814 54 V CB 0.568 32.410 31.823 0.032 0.000 1.072 54 V HN 0.801 nan 8.190 nan 0.000 0.451 55 P HA -0.071 nan 4.420 nan 0.000 0.214 55 P C 0.370 177.683 177.300 0.020 0.000 1.162 55 P CA 0.793 63.907 63.100 0.024 0.000 0.879 55 P CB 0.448 32.163 31.700 0.024 0.000 0.786 56 D N 0.246 120.659 120.400 0.021 0.000 2.389 56 D HA 0.033 4.673 4.640 0.000 0.000 0.247 56 D C 1.033 177.342 176.300 0.015 0.000 1.128 56 D CA 0.016 54.026 54.000 0.017 0.000 0.884 56 D CB 1.125 41.934 40.800 0.016 0.000 1.194 56 D HN 0.022 nan 8.370 nan 0.000 0.441 57 K N 2.707 123.114 120.400 0.012 0.000 2.365 57 K HA 0.069 4.389 4.320 0.000 0.000 0.197 57 K C 1.531 178.137 176.600 0.009 0.000 1.042 57 K CA 0.277 56.570 56.287 0.011 0.000 0.987 57 K CB 0.440 32.946 32.500 0.009 0.000 0.779 57 K HN 0.416 nan 8.250 nan 0.000 0.484 58 L N 1.227 122.455 121.223 0.009 0.000 2.599 58 L HA 0.099 4.439 4.340 0.000 0.000 0.230 58 L C 0.720 177.594 176.870 0.007 0.000 1.141 58 L CA 0.016 54.861 54.840 0.007 0.000 0.877 58 L CB -0.082 41.981 42.059 0.007 0.000 1.009 58 L HN 0.088 nan 8.230 nan 0.000 0.447 59 L N 0.101 121.329 121.223 0.009 0.000 2.418 59 L HA 0.129 4.469 4.340 0.000 0.000 0.265 59 L C 0.236 177.110 176.870 0.006 0.000 1.143 59 L CA -0.284 54.561 54.840 0.009 0.000 0.809 59 L CB 0.722 42.789 42.059 0.013 0.000 1.124 59 L HN -0.082 nan 8.230 nan 0.000 0.456 60 D N 3.262 123.663 120.400 0.003 0.000 2.479 60 D HA 0.185 4.825 4.640 0.000 0.000 0.218 60 D C -1.685 174.614 176.300 -0.001 0.000 1.131 60 D CA -2.160 51.840 54.000 0.001 0.000 0.916 60 D CB 1.274 42.073 40.800 -0.002 0.000 1.022 60 D HN 0.133 nan 8.370 nan 0.000 0.515 61 P HA -0.240 nan 4.420 nan 0.000 0.222 61 P C 1.263 178.561 177.300 -0.003 0.000 1.154 61 P CA 1.908 65.011 63.100 0.005 0.000 0.874 61 P CB -0.006 31.699 31.700 0.008 0.000 0.787 62 T N -5.052 109.498 114.554 -0.007 0.000 3.007 62 T HA -0.097 4.253 4.350 0.000 0.000 0.270 62 T C 1.429 176.112 174.700 -0.028 0.000 1.107 62 T CA 1.605 63.696 62.100 -0.014 0.000 1.118 62 T CB -1.361 67.501 68.868 -0.010 0.000 0.889 62 T HN 0.253 nan 8.240 nan 0.000 0.506 63 T N -0.829 113.708 114.554 -0.028 0.000 3.105 63 T HA 0.389 4.739 4.350 0.000 0.000 0.253 63 T C 0.275 174.936 174.700 -0.065 0.000 1.047 63 T CA -0.500 61.573 62.100 -0.044 0.000 0.944 63 T CB -0.186 68.663 68.868 -0.032 0.000 1.016 63 T HN 0.189 nan 8.240 nan 0.000 0.544 64 V N 2.255 122.140 119.914 -0.048 0.000 2.304 64 V HA 0.668 4.788 4.120 0.000 0.000 0.269 64 V C -0.075 175.986 176.094 -0.055 0.000 1.036 64 V CA -0.381 61.894 62.300 -0.042 0.000 0.840 64 V CB 0.422 32.258 31.823 0.022 0.000 1.036 64 V HN 0.520 nan 8.190 nan 0.000 0.466 65 S N 3.650 119.245 115.700 -0.175 0.000 2.556 65 S HA 0.669 5.139 4.470 0.000 0.000 0.271 65 S C -0.922 173.430 174.600 -0.414 0.000 1.135 65 S CA -0.358 57.726 58.200 -0.193 0.000 0.858 65 S CB 1.507 64.552 63.200 -0.258 0.000 1.114 65 S HN 0.501 nan 8.310 nan 0.000 0.468 66 Y N 2.164 122.321 120.300 -0.237 0.000 2.682 66 Y HA 0.530 5.080 4.550 0.000 0.000 0.251 66 Y C -0.016 175.776 175.900 -0.180 0.000 1.172 66 Y CA -0.237 57.769 58.100 -0.157 0.000 1.186 66 Y CB 0.581 39.033 38.460 -0.014 0.000 1.216 66 Y HN 0.436 nan 8.280 nan 0.000 0.540 67 I N 0.541 120.940 120.570 -0.285 0.000 2.441 67 I HA 0.367 4.537 4.170 0.000 0.000 0.295 67 I C -1.042 174.833 176.117 -0.404 0.000 0.994 67 I CA -0.652 60.569 61.300 -0.131 0.000 1.144 67 I CB 1.600 39.602 38.000 0.003 0.000 1.314 67 I HN -0.131 nan 8.210 nan 0.000 0.445 68 F N 3.481 123.432 119.950 0.002 0.000 2.576 68 F HA 0.393 4.920 4.527 0.000 0.000 0.313 68 F C -0.261 175.514 175.800 -0.042 0.000 1.078 68 F CA -0.726 57.269 58.000 -0.008 0.000 0.921 68 F CB 1.646 40.619 39.000 -0.046 0.000 1.232 68 F HN 0.260 nan 8.300 nan 0.000 0.459 69 C N 4.357 123.792 119.300 0.225 0.000 2.176 69 C HA 0.305 4.765 4.460 0.000 0.000 0.329 69 C C 1.776 176.819 174.990 0.090 0.000 1.113 69 C CA -0.597 58.514 59.018 0.155 0.000 1.562 69 C CB -1.154 26.748 27.740 0.269 0.000 2.040 69 C HN 0.634 nan 8.230 nan 0.000 0.460 70 I N 2.290 122.857 120.570 -0.005 0.000 2.286 70 I HA -0.024 4.146 4.170 0.000 0.000 0.245 70 I C 1.512 177.638 176.117 0.014 0.000 1.104 70 I CA 1.386 62.694 61.300 0.014 0.000 1.397 70 I CB -0.929 37.079 38.000 0.013 0.000 1.072 70 I HN 0.750 nan 8.210 nan 0.000 0.417 71 S N -0.973 114.735 115.700 0.013 0.000 2.672 71 S HA 0.410 4.880 4.470 0.000 0.000 0.271 71 S C 0.570 175.218 174.600 0.079 0.000 1.171 71 S CA -0.735 57.485 58.200 0.035 0.000 0.817 71 S CB 2.145 65.346 63.200 0.001 0.000 1.150 71 S HN -0.002 nan 8.310 nan 0.000 0.478 72 R N 0.812 121.361 120.500 0.082 0.000 2.139 72 R HA -0.080 4.260 4.340 0.000 0.000 0.243 72 R C 1.852 178.234 176.300 0.137 0.000 1.145 72 R CA 2.988 59.153 56.100 0.109 0.000 0.976 72 R CB -1.210 29.140 30.300 0.084 0.000 0.866 72 R HN 0.907 nan 8.270 nan 0.000 0.449 73 T N -3.559 111.056 114.554 0.100 0.000 2.969 73 T HA 0.358 4.708 4.350 0.000 0.000 0.250 73 T C 0.830 175.578 174.700 0.081 0.000 1.021 73 T CA -0.254 61.911 62.100 0.108 0.000 1.003 73 T CB 0.190 69.099 68.868 0.069 0.000 1.040 73 T HN 0.042 nan 8.240 nan 0.000 0.492 74 I N 2.057 122.625 120.570 -0.004 0.000 2.359 74 I HA 0.627 4.798 4.170 0.000 0.000 0.294 74 I C 0.464 176.341 176.117 -0.400 0.000 0.987 74 I CA -1.042 60.192 61.300 -0.110 0.000 1.225 74 I CB 1.664 39.616 38.000 -0.080 0.000 1.366 74 I HN 0.267 nan 8.210 nan 0.000 0.466 75 G N 6.201 114.537 108.800 -0.772 0.000 2.448 75 G HA2 0.726 4.686 3.960 0.000 0.000 0.324 75 G HA3 0.726 4.686 3.960 0.000 0.000 0.324 75 G C -1.176 173.375 174.900 -0.582 0.000 1.203 75 G CA -0.606 43.517 45.100 -1.628 0.000 0.954 75 G HN 0.547 nan 8.290 nan 0.000 0.480 76 M N 2.796 122.175 119.600 -0.368 0.000 2.267 76 M HA 0.545 5.025 4.480 0.000 0.000 0.289 76 M C -1.723 174.556 176.300 -0.036 0.000 1.043 76 M CA -0.849 54.319 55.300 -0.220 0.000 0.928 76 M CB 2.147 34.605 32.600 -0.236 0.000 1.613 76 M HN 0.471 nan 8.290 nan 0.000 0.450 77 V N 6.197 126.062 119.914 -0.081 0.000 2.483 77 V HA 0.749 4.869 4.120 0.000 0.000 0.295 77 V C -1.257 174.843 176.094 0.011 0.000 1.035 77 V CA -0.307 62.015 62.300 0.037 0.000 0.896 77 V CB 1.986 33.816 31.823 0.011 0.000 0.986 77 V HN 0.725 nan 8.190 nan 0.000 0.447 78 V N 5.717 125.726 119.914 0.159 0.000 2.555 78 V HA 0.506 4.626 4.120 0.000 0.000 0.302 78 V C -0.322 175.856 176.094 0.140 0.000 1.038 78 V CA -0.762 61.614 62.300 0.128 0.000 0.887 78 V CB 1.928 33.873 31.823 0.203 0.000 0.991 78 V HN 0.953 nan 8.190 nan 0.000 0.434 79 N N 2.833 121.559 118.700 0.042 0.000 2.501 79 N HA 0.742 5.482 4.740 0.000 0.000 0.245 79 N C 0.058 175.581 175.510 0.022 0.000 0.974 79 N CA 0.311 53.360 53.050 -0.001 0.000 0.941 79 N CB 1.578 40.050 38.487 -0.024 0.000 1.122 79 N HN 1.160 nan 8.380 nan 0.000 0.507 80 G N 2.015 110.843 108.800 0.048 0.000 2.356 80 G HA2 0.055 4.015 3.960 0.000 0.000 0.300 80 G HA3 0.055 4.015 3.960 0.000 0.000 0.300 80 G C -3.205 171.797 174.900 0.170 0.000 1.331 80 G CA -1.036 44.106 45.100 0.071 0.000 0.905 80 G HN 0.181 nan 8.290 nan 0.000 0.587 81 P HA 0.179 nan 4.420 nan 0.000 0.265 81 P C 1.069 178.480 177.300 0.185 0.000 1.187 81 P CA -0.321 62.873 63.100 0.157 0.000 0.766 81 P CB 0.713 32.460 31.700 0.078 0.000 0.820 82 I N 6.905 127.584 120.570 0.182 0.000 2.226 82 I HA -0.125 4.045 4.170 0.000 0.000 0.245 82 I C -0.800 175.328 176.117 0.019 0.000 1.100 82 I CA 1.557 62.878 61.300 0.035 0.000 1.374 82 I CB -1.292 36.644 38.000 -0.107 0.000 1.057 82 I HN 0.444 nan 8.210 nan 0.000 0.413 83 P HA -0.153 nan 4.420 nan 0.000 0.217 83 P C 0.963 178.252 177.300 -0.017 0.000 1.150 83 P CA 1.655 64.754 63.100 -0.002 0.000 0.832 83 P CB -0.082 31.617 31.700 -0.002 0.000 0.787 84 D N -0.073 120.322 120.400 -0.007 0.000 2.183 84 D HA -0.023 4.617 4.640 0.000 0.000 0.203 84 D C 2.202 178.475 176.300 -0.046 0.000 0.969 84 D CA 1.281 55.265 54.000 -0.027 0.000 0.842 84 D CB -0.721 40.069 40.800 -0.015 0.000 0.957 84 D HN 0.094 nan 8.370 nan 0.000 0.484 85 A N 0.662 123.469 122.820 -0.022 0.000 1.902 85 A HA -0.155 4.165 4.320 0.000 0.000 0.217 85 A C 2.125 179.550 177.584 -0.266 0.000 1.181 85 A CA 1.124 53.116 52.037 -0.075 0.000 0.623 85 A CB -0.343 18.715 19.000 0.098 0.000 0.818 85 A HN 0.105 nan 8.150 nan 0.000 0.443 86 R N -0.733 119.676 120.500 -0.151 0.000 2.148 86 R HA -0.093 4.247 4.340 0.000 0.000 0.223 86 R C 2.091 178.288 176.300 -0.171 0.000 1.088 86 R CA 1.289 57.282 56.100 -0.179 0.000 0.985 86 R CB -0.381 29.909 30.300 -0.017 0.000 0.880 86 R HN 0.814 nan 8.270 nan 0.000 0.451 87 N N 0.634 119.261 118.700 -0.123 0.000 2.171 87 N HA -0.134 4.606 4.740 0.000 0.000 0.184 87 N C 1.759 177.205 175.510 -0.106 0.000 1.021 87 N CA 1.132 54.127 53.050 -0.092 0.000 0.854 87 N CB -0.001 38.444 38.487 -0.070 0.000 0.994 87 N HN 0.158 nan 8.380 nan 0.000 0.426 88 A N 0.384 123.124 122.820 -0.134 0.000 1.969 88 A HA 0.100 4.420 4.320 0.000 0.000 0.218 88 A C 2.309 179.785 177.584 -0.180 0.000 1.169 88 A CA 1.484 53.451 52.037 -0.116 0.000 0.635 88 A CB -0.979 17.956 19.000 -0.109 0.000 0.810 88 A HN 0.508 nan 8.150 nan 0.000 0.445 89 A N -0.279 122.320 122.820 -0.369 0.000 1.855 89 A HA -0.005 4.315 4.320 0.000 0.000 0.215 89 A C 2.109 179.575 177.584 -0.198 0.000 1.191 89 A CA 1.661 53.429 52.037 -0.449 0.000 0.613 89 A CB -0.723 17.683 19.000 -0.990 0.000 0.829 89 A HN 0.672 nan 8.150 nan 0.000 0.442 90 L N -0.283 120.849 121.223 -0.153 0.000 2.012 90 L HA -0.163 4.177 4.340 0.000 0.000 0.210 90 L C 2.402 179.241 176.870 -0.052 0.000 1.073 90 L CA 2.555 57.351 54.840 -0.073 0.000 0.748 90 L CB -0.655 41.370 42.059 -0.056 0.000 0.891 90 L HN 0.391 nan 8.230 nan 0.000 0.431 91 R N 0.087 120.556 120.500 -0.052 0.000 2.081 91 R HA -0.055 4.286 4.340 0.000 0.000 0.235 91 R C 2.165 178.448 176.300 -0.029 0.000 1.131 91 R CA 1.761 57.844 56.100 -0.028 0.000 0.960 91 R CB -1.049 29.244 30.300 -0.011 0.000 0.856 91 R HN 0.494 nan 8.270 nan 0.000 0.436 92 A N 0.599 123.402 122.820 -0.030 0.000 1.902 92 A HA -0.166 4.154 4.320 0.000 0.000 0.217 92 A C 2.021 179.585 177.584 -0.034 0.000 1.181 92 A CA 1.778 53.800 52.037 -0.025 0.000 0.623 92 A CB -0.420 18.614 19.000 0.056 0.000 0.818 92 A HN 0.395 nan 8.150 nan 0.000 0.443 93 K N -0.359 120.026 120.400 -0.025 0.000 2.097 93 K HA -0.049 4.271 4.320 0.000 0.000 0.206 93 K C 2.295 178.887 176.600 -0.013 0.000 1.049 93 K CA 1.107 57.386 56.287 -0.013 0.000 0.933 93 K CB -0.294 32.204 32.500 -0.004 0.000 0.717 93 K HN 0.453 nan 8.250 nan 0.000 0.442 94 A N 1.589 124.399 122.820 -0.017 0.000 1.873 94 A HA -0.159 4.161 4.320 0.000 0.000 0.215 94 A C 1.935 179.516 177.584 -0.005 0.000 1.186 94 A CA 1.281 53.310 52.037 -0.013 0.000 0.616 94 A CB -0.246 18.744 19.000 -0.017 0.000 0.823 94 A HN 0.147 nan 8.150 nan 0.000 0.442 95 E N 0.069 120.262 120.200 -0.011 0.000 2.110 95 E HA -0.158 4.193 4.350 0.000 0.000 0.193 95 E C 2.288 178.902 176.600 0.023 0.000 0.988 95 E CA 1.282 57.683 56.400 0.000 0.000 0.804 95 E CB -0.504 29.174 29.700 -0.037 0.000 0.745 95 E HN 0.583 nan 8.360 nan 0.000 0.458 96 A N 1.296 124.105 122.820 -0.019 0.000 1.929 96 A HA 0.033 4.353 4.320 0.000 0.000 0.216 96 A C 2.392 180.001 177.584 0.042 0.000 1.176 96 A CA 1.644 53.664 52.037 -0.028 0.000 0.628 96 A CB -0.383 18.573 19.000 -0.073 0.000 0.816 96 A HN 0.255 nan 8.150 nan 0.000 0.444 97 A N -0.270 122.571 122.820 0.035 0.000 1.898 97 A HA -0.151 4.169 4.320 0.000 0.000 0.216 97 A C 2.054 179.687 177.584 0.082 0.000 1.181 97 A CA 1.679 53.745 52.037 0.048 0.000 0.620 97 A CB -0.485 18.525 19.000 0.016 0.000 0.819 97 A HN 0.643 nan 8.150 nan 0.000 0.442 98 E N -1.292 118.950 120.200 0.070 0.000 2.106 98 E HA -0.188 4.162 4.350 0.000 0.000 0.192 98 E C 1.779 178.431 176.600 0.088 0.000 0.984 98 E CA 1.139 57.585 56.400 0.078 0.000 0.806 98 E CB -0.259 29.461 29.700 0.032 0.000 0.750 98 E HN 0.546 nan 8.360 nan 0.000 0.458 99 F N 1.977 121.907 119.950 -0.033 0.000 2.126 99 F HA -0.210 4.317 4.527 0.000 0.000 0.299 99 F C 2.450 178.208 175.800 -0.069 0.000 1.096 99 F CA 1.977 59.965 58.000 -0.019 0.000 1.255 99 F CB -0.265 38.718 39.000 -0.030 0.000 0.997 99 F HN -0.035 nan 8.300 nan 0.000 0.479 100 R N -0.385 120.276 120.500 0.267 0.000 2.081 100 R HA -0.242 4.098 4.340 0.000 0.000 0.235 100 R C 2.201 178.523 176.300 0.036 0.000 1.131 100 R CA 2.156 58.349 56.100 0.156 0.000 0.960 100 R CB -1.680 28.704 30.300 0.140 0.000 0.856 100 R HN 0.494 nan 8.270 nan 0.000 0.436 101 Y N 0.934 121.193 120.300 -0.068 0.000 2.181 101 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 101 Y C 1.532 177.312 175.900 -0.200 0.000 1.146 101 Y CA 2.059 60.096 58.100 -0.105 0.000 1.164 101 Y CB 0.002 38.406 38.460 -0.093 0.000 0.982 101 Y HN 0.058 nan 8.280 nan 0.000 0.515 102 K N -1.475 118.640 120.400 -0.474 0.000 2.116 102 K HA -0.092 4.228 4.320 0.000 0.000 0.203 102 K C 1.095 177.207 176.600 -0.813 0.000 1.052 102 K CA 1.417 57.233 56.287 -0.785 0.000 0.952 102 K CB -0.147 31.749 32.500 -1.006 0.000 0.729 102 K HN 0.334 nan 8.250 nan 0.000 0.446 103 Y N -0.831 119.211 120.300 -0.431 0.000 2.444 103 Y HA 0.252 4.802 4.550 0.000 0.000 0.249 103 Y C 1.378 177.202 175.900 -0.127 0.000 1.134 103 Y CA -0.017 57.849 58.100 -0.391 0.000 1.261 103 Y CB 0.844 38.808 38.460 -0.827 0.000 1.143 103 Y HN 0.206 nan 8.280 nan 0.000 0.523 104 G N 0.074 108.873 108.800 -0.001 0.000 2.179 104 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 104 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 104 G C -0.147 174.912 174.900 0.264 0.000 0.977 104 G CA 0.519 45.684 45.100 0.108 0.000 0.641 104 G HN 0.544 nan 8.290 nan 0.000 0.533 105 Y N -1.362 119.040 120.300 0.171 0.000 2.597 105 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 105 Y C -0.619 175.454 175.900 0.288 0.000 1.097 105 Y CA -1.752 56.462 58.100 0.191 0.000 1.037 105 Y CB 0.623 39.181 38.460 0.164 0.000 1.305 105 Y HN -0.029 nan 8.280 nan 0.000 0.463 106 D N 3.018 123.564 120.400 0.244 0.000 2.458 106 D HA 0.040 4.680 4.640 0.000 0.000 0.243 106 D C -0.149 176.053 176.300 -0.162 0.000 1.146 106 D CA 0.478 54.520 54.000 0.069 0.000 0.877 106 D CB 0.924 41.771 40.800 0.078 0.000 1.176 106 D HN 0.819 nan 8.370 nan 0.000 0.461 107 M N 3.850 123.179 119.600 -0.452 0.000 2.303 107 M HA 0.141 4.621 4.480 0.000 0.000 0.350 107 M C -2.369 173.574 176.300 -0.595 0.000 1.518 107 M CA -0.755 53.868 55.300 -1.128 0.000 1.070 107 M CB 0.622 32.605 32.600 -1.027 0.000 1.910 107 M HN -0.008 nan 8.290 nan 0.000 0.458 108 P HA 0.034 nan 4.420 nan 0.000 0.271 108 P C 0.294 177.395 177.300 -0.331 0.000 1.216 108 P CA -0.434 62.501 63.100 -0.274 0.000 0.776 108 P CB 0.728 32.320 31.700 -0.180 0.000 0.881 109 C N 3.256 122.422 119.300 -0.224 0.000 2.376 109 C HA -0.210 4.250 4.460 0.000 0.000 0.275 109 C C 2.317 177.081 174.990 -0.377 0.000 1.200 109 C CA 2.131 61.020 59.018 -0.215 0.000 1.756 109 C CB -1.565 26.173 27.740 -0.004 0.000 2.050 109 C HN 0.731 nan 8.230 nan 0.000 0.460 110 D N 0.535 120.608 120.400 -0.544 0.000 2.117 110 D HA -0.128 4.513 4.640 0.000 0.000 0.197 110 D C 2.142 178.111 176.300 -0.551 0.000 0.987 110 D CA 1.884 55.323 54.000 -0.934 0.000 0.829 110 D CB -0.949 39.095 40.800 -1.261 0.000 0.961 110 D HN 0.451 nan 8.370 nan 0.000 0.460 111 V N 1.018 120.666 119.914 -0.443 0.000 2.295 111 V HA -0.221 3.899 4.120 0.000 0.000 0.246 111 V C 2.679 178.502 176.094 -0.452 0.000 1.049 111 V CA 1.461 63.532 62.300 -0.382 0.000 1.024 111 V CB -0.717 30.902 31.823 -0.339 0.000 0.648 111 V HN 0.160 nan 8.190 nan 0.000 0.447 112 L N 1.156 122.061 121.223 -0.531 0.000 2.042 112 L HA -0.107 4.233 4.340 0.000 0.000 0.210 112 L C 2.421 178.853 176.870 -0.731 0.000 1.076 112 L CA 2.424 56.909 54.840 -0.593 0.000 0.749 112 L CB -1.049 40.609 42.059 -0.667 0.000 0.893 112 L HN 0.210 nan 8.230 nan 0.000 0.432 113 A N -0.355 121.985 122.820 -0.800 0.000 1.902 113 A HA -0.280 4.041 4.320 0.000 0.000 0.217 113 A C 2.482 179.664 177.584 -0.670 0.000 1.181 113 A CA 2.053 53.718 52.037 -0.621 0.000 0.623 113 A CB -0.697 18.219 19.000 -0.140 0.000 0.818 113 A HN 0.559 nan 8.150 nan 0.000 0.443 114 K N -0.585 119.279 120.400 -0.894 0.000 2.057 114 K HA -0.223 4.098 4.320 0.000 0.000 0.207 114 K C 2.280 178.580 176.600 -0.500 0.000 1.049 114 K CA 1.705 57.405 56.287 -0.979 0.000 0.931 114 K CB -0.170 31.918 32.500 -0.686 0.000 0.714 114 K HN 0.323 nan 8.250 nan 0.000 0.440 115 R N 0.197 120.470 120.500 -0.377 0.000 2.081 115 R HA -0.052 4.288 4.340 0.000 0.000 0.235 115 R C 2.212 178.384 176.300 -0.213 0.000 1.131 115 R CA 1.678 57.634 56.100 -0.240 0.000 0.960 115 R CB -0.138 30.048 30.300 -0.190 0.000 0.856 115 R HN 0.215 nan 8.270 nan 0.000 0.436 116 M N -0.239 119.222 119.600 -0.231 0.000 2.254 116 M HA 0.054 4.534 4.480 0.000 0.000 0.265 116 M C 2.233 178.462 176.300 -0.118 0.000 1.066 116 M CA 1.566 56.791 55.300 -0.124 0.000 1.123 116 M CB -0.976 31.615 32.600 -0.015 0.000 1.388 116 M HN 0.340 nan 8.290 nan 0.000 0.425 117 A N 0.642 123.362 122.820 -0.166 0.000 1.930 117 A HA -0.156 4.164 4.320 0.000 0.000 0.217 117 A C 2.013 179.518 177.584 -0.133 0.000 1.175 117 A CA 1.783 53.753 52.037 -0.111 0.000 0.627 117 A CB -1.024 17.890 19.000 -0.144 0.000 0.815 117 A HN 0.608 nan 8.150 nan 0.000 0.443 118 N N -0.513 118.084 118.700 -0.173 0.000 2.142 118 N HA -0.111 4.629 4.740 0.000 0.000 0.186 118 N C 1.476 176.861 175.510 -0.208 0.000 1.023 118 N CA 0.939 53.898 53.050 -0.152 0.000 0.852 118 N CB -0.151 38.256 38.487 -0.134 0.000 0.998 118 N HN 0.242 nan 8.380 nan 0.000 0.424 119 L N 1.051 122.128 121.223 -0.243 0.000 2.017 119 L HA -0.112 4.228 4.340 0.000 0.000 0.208 119 L C 2.319 178.711 176.870 -0.796 0.000 1.073 119 L CA 1.531 56.141 54.840 -0.385 0.000 0.745 119 L CB -1.053 40.862 42.059 -0.240 0.000 0.894 119 L HN 0.051 nan 8.230 nan 0.000 0.432 120 S N -1.118 114.256 115.700 -0.543 0.000 2.356 120 S HA -0.232 4.238 4.470 0.000 0.000 0.223 120 S C 1.859 176.231 174.600 -0.381 0.000 1.032 120 S CA 1.012 58.912 58.200 -0.500 0.000 1.005 120 S CB -0.260 62.855 63.200 -0.142 0.000 0.867 120 S HN 0.477 nan 8.310 nan 0.000 0.449 121 Q N 0.874 120.537 119.800 -0.229 0.000 2.152 121 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 121 Q C 2.017 177.928 176.000 -0.149 0.000 0.985 121 Q CA 1.438 57.169 55.803 -0.121 0.000 0.863 121 Q CB -0.442 28.257 28.738 -0.065 0.000 0.904 121 Q HN 0.538 nan 8.270 nan 0.000 0.422 122 I N 0.240 120.656 120.570 -0.257 0.000 2.226 122 I HA -0.302 3.868 4.170 0.000 0.000 0.245 122 I C 1.828 177.913 176.117 -0.053 0.000 1.100 122 I CA 1.145 62.346 61.300 -0.165 0.000 1.374 122 I CB -0.445 37.449 38.000 -0.176 0.000 1.057 122 I HN 0.174 nan 8.210 nan 0.000 0.413 123 Y N -0.272 119.986 120.300 -0.070 0.000 2.483 123 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 123 Y C 2.720 178.573 175.900 -0.078 0.000 1.143 123 Y CA 0.755 58.794 58.100 -0.103 0.000 1.289 123 Y CB -1.959 36.438 38.460 -0.105 0.000 0.983 123 Y HN 0.116 nan 8.280 nan 0.000 0.556 124 T N -0.745 113.836 114.554 0.045 0.000 2.985 124 T HA -0.136 4.214 4.350 0.000 0.000 0.266 124 T C 1.873 176.544 174.700 -0.048 0.000 1.076 124 T CA 1.345 63.444 62.100 -0.003 0.000 1.135 124 T CB 0.067 68.930 68.868 -0.009 0.000 0.890 124 T HN 0.427 nan 8.240 nan 0.000 0.480 125 Q N -0.338 119.444 119.800 -0.029 0.000 2.442 125 Q HA 0.190 4.530 4.340 0.000 0.000 0.228 125 Q C 0.340 176.341 176.000 0.002 0.000 0.902 125 Q CA 0.020 55.801 55.803 -0.036 0.000 0.933 125 Q CB 0.606 29.335 28.738 -0.015 0.000 1.071 125 Q HN 0.231 nan 8.270 nan 0.000 0.562 126 R N 0.125 120.651 120.500 0.043 0.000 2.265 126 R HA 0.335 4.675 4.340 0.000 0.000 0.314 126 R C 0.480 176.825 176.300 0.075 0.000 1.053 126 R CA 0.290 56.449 56.100 0.098 0.000 0.931 126 R CB 1.297 31.700 30.300 0.171 0.000 1.024 126 R HN 0.195 nan 8.270 nan 0.000 0.457 127 A N 3.570 126.454 122.820 0.106 0.000 1.933 127 A HA -0.220 4.100 4.320 0.000 0.000 0.218 127 A C 1.801 179.443 177.584 0.098 0.000 1.175 127 A CA 1.231 53.318 52.037 0.083 0.000 0.628 127 A CB -0.568 18.479 19.000 0.079 0.000 0.814 127 A HN 0.919 nan 8.150 nan 0.000 0.444 128 Y N -2.274 118.026 120.300 0.001 0.000 2.439 128 Y HA 0.293 4.843 4.550 0.000 0.000 0.292 128 Y C 0.693 176.575 175.900 -0.031 0.000 1.130 128 Y CA -0.039 58.053 58.100 -0.014 0.000 1.254 128 Y CB -0.092 38.360 38.460 -0.013 0.000 1.000 128 Y HN 0.067 nan 8.280 nan 0.000 0.554 129 M N 3.385 122.586 119.600 -0.665 0.000 2.209 129 M HA 0.286 4.766 4.480 0.000 0.000 0.355 129 M C -0.171 175.936 176.300 -0.322 0.000 1.171 129 M CA -0.554 54.358 55.300 -0.647 0.000 1.069 129 M CB 1.442 33.646 32.600 -0.659 0.000 1.622 129 M HN 0.394 nan 8.290 nan 0.000 0.459 130 R N 3.241 123.549 120.500 -0.321 0.000 2.500 130 R HA 0.749 5.089 4.340 0.000 0.000 0.277 130 R C -2.775 173.409 176.300 -0.192 0.000 1.026 130 R CA -1.402 54.592 56.100 -0.176 0.000 1.058 130 R CB 0.024 30.248 30.300 -0.126 0.000 1.078 130 R HN 0.254 nan 8.270 nan 0.000 0.509 131 P HA 0.082 nan 4.420 nan 0.000 0.274 131 P C -0.807 176.489 177.300 -0.007 0.000 1.246 131 P CA -0.424 62.723 63.100 0.079 0.000 0.795 131 P CB 0.534 32.281 31.700 0.078 0.000 1.006 132 L N 0.780 122.026 121.223 0.039 0.000 2.312 132 L HA 0.413 4.753 4.340 0.000 0.000 0.281 132 L C 1.382 178.234 176.870 -0.031 0.000 1.070 132 L CA -0.406 54.426 54.840 -0.013 0.000 0.805 132 L CB 0.790 42.857 42.059 0.013 0.000 1.174 132 L HN 0.491 nan 8.230 nan 0.000 0.434 133 G N 3.577 112.359 108.800 -0.029 0.000 3.213 133 G HA2 0.415 4.376 3.960 0.000 0.000 0.263 133 G HA3 0.415 4.376 3.960 0.000 0.000 0.263 133 G C -0.234 174.642 174.900 -0.041 0.000 0.829 133 G CA -0.021 45.057 45.100 -0.036 0.000 1.983 133 G HN 0.412 nan 8.290 nan 0.000 0.616 134 V N -1.472 118.397 119.914 -0.075 0.000 3.178 134 V HA 0.705 4.825 4.120 0.000 0.000 0.302 134 V C -0.804 175.235 176.094 -0.091 0.000 1.262 134 V CA -1.539 60.728 62.300 -0.055 0.000 1.030 134 V CB 2.062 33.872 31.823 -0.023 0.000 1.074 134 V HN 0.128 nan 8.190 nan 0.000 0.438 135 I N 2.709 123.243 120.570 -0.059 0.000 2.436 135 I HA 0.514 4.684 4.170 0.000 0.000 0.289 135 I C -0.921 175.156 176.117 -0.065 0.000 1.010 135 I CA -0.580 60.692 61.300 -0.046 0.000 1.098 135 I CB 1.915 39.910 38.000 -0.009 0.000 1.266 135 I HN 0.498 nan 8.210 nan 0.000 0.434 136 L N 5.866 127.034 121.223 -0.092 0.000 2.282 136 L HA 0.527 4.867 4.340 0.000 0.000 0.288 136 L C -0.254 176.415 176.870 -0.335 0.000 1.033 136 L CA -0.428 54.238 54.840 -0.290 0.000 0.807 136 L CB 1.487 43.307 42.059 -0.397 0.000 1.209 136 L HN 0.491 nan 8.230 nan 0.000 0.423 137 T N 3.000 117.318 114.554 -0.393 0.000 2.788 137 T HA 0.546 4.896 4.350 0.000 0.000 0.296 137 T C -0.484 174.005 174.700 -0.352 0.000 1.009 137 T CA -0.264 61.695 62.100 -0.235 0.000 0.949 137 T CB 0.315 69.107 68.868 -0.126 0.000 0.946 137 T HN 0.105 nan 8.240 nan 0.000 0.453 138 F N 2.746 122.733 119.950 0.061 0.000 2.422 138 F HA 0.684 5.211 4.527 0.000 0.000 0.333 138 F C 0.458 176.289 175.800 0.052 0.000 1.095 138 F CA -0.879 57.134 58.000 0.023 0.000 1.038 138 F CB 1.505 40.526 39.000 0.035 0.000 1.156 138 F HN 0.332 nan 8.300 nan 0.000 0.483 139 V N -0.206 119.803 119.914 0.157 0.000 3.049 139 V HA 0.970 5.090 4.120 0.000 0.000 0.309 139 V C -0.731 175.423 176.094 0.099 0.000 1.148 139 V CA -0.615 61.763 62.300 0.131 0.000 0.990 139 V CB 1.442 33.325 31.823 0.101 0.000 1.039 139 V HN 1.023 nan 8.190 nan 0.000 0.430 140 S N 1.279 117.054 115.700 0.124 0.000 2.660 140 S HA 0.602 5.072 4.470 0.000 0.000 0.264 140 S C -1.367 173.294 174.600 0.101 0.000 1.131 140 S CA -0.185 58.083 58.200 0.112 0.000 0.846 140 S CB 1.272 64.518 63.200 0.076 0.000 1.151 140 S HN 1.808 nan 8.310 nan 0.000 0.486 141 V N 1.951 121.918 119.914 0.088 0.000 2.235 141 V HA 0.402 4.522 4.120 0.000 0.000 0.266 141 V C -0.147 175.988 176.094 0.068 0.000 1.055 141 V CA -0.354 61.992 62.300 0.076 0.000 0.844 141 V CB -0.145 31.720 31.823 0.070 0.000 1.097 141 V HN 0.927 nan 8.190 nan 0.000 0.453 142 D N 2.620 123.061 120.400 0.069 0.000 2.525 142 D HA -0.060 4.580 4.640 0.000 0.000 0.235 142 D C 1.463 177.791 176.300 0.047 0.000 1.137 142 D CA 0.202 54.233 54.000 0.052 0.000 0.868 142 D CB 0.904 41.735 40.800 0.051 0.000 1.180 142 D HN 0.780 nan 8.370 nan 0.000 0.465 143 E N 4.115 124.340 120.200 0.042 0.000 2.482 143 E HA -0.120 4.230 4.350 0.000 0.000 0.200 143 E C 1.454 178.067 176.600 0.021 0.000 1.147 143 E CA 0.021 56.442 56.400 0.035 0.000 0.912 143 E CB -0.497 29.226 29.700 0.038 0.000 0.938 143 E HN 0.627 nan 8.360 nan 0.000 0.519 144 L N 0.478 121.723 121.223 0.038 0.000 2.647 144 L HA -0.377 3.964 4.340 0.000 0.000 0.214 144 L C 1.416 178.323 176.870 0.062 0.000 1.112 144 L CA 1.337 56.211 54.840 0.057 0.000 0.808 144 L CB -1.965 40.148 42.059 0.090 0.000 0.882 144 L HN 0.661 nan 8.230 nan 0.000 0.446 145 G N -1.422 107.412 108.800 0.056 0.000 2.642 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.231 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.231 145 G C -2.480 172.461 174.900 0.069 0.000 1.338 145 G CA -0.545 44.588 45.100 0.055 0.000 0.883 145 G HN 0.137 nan 8.290 nan 0.000 0.570 146 P HA 0.321 nan 4.420 nan 0.000 0.260 146 P C -0.317 177.032 177.300 0.081 0.000 1.172 146 P CA 0.854 63.991 63.100 0.063 0.000 0.760 146 P CB 0.663 32.386 31.700 0.039 0.000 0.773 147 S N 2.941 118.710 115.700 0.115 0.000 2.541 147 S HA 0.652 5.122 4.470 0.000 0.000 0.280 147 S C -0.502 174.193 174.600 0.159 0.000 1.112 147 S CA -0.526 57.778 58.200 0.172 0.000 0.925 147 S CB 0.975 64.383 63.200 0.345 0.000 1.067 147 S HN 0.230 nan 8.310 nan 0.000 0.479 148 I N 2.966 123.557 120.570 0.034 0.000 2.468 148 I HA 0.429 4.599 4.170 0.000 0.000 0.285 148 I C -1.723 174.326 176.117 -0.114 0.000 1.039 148 I CA -0.532 60.798 61.300 0.050 0.000 1.074 148 I CB 1.442 39.460 38.000 0.029 0.000 1.228 148 I HN 0.573 nan 8.210 nan 0.000 0.436 149 Y N 4.804 125.266 120.300 0.271 0.000 2.406 149 Y HA 0.511 5.061 4.550 0.000 0.000 0.340 149 Y C -0.277 175.865 175.900 0.403 0.000 0.975 149 Y CA -0.776 57.533 58.100 0.349 0.000 1.056 149 Y CB 2.428 41.081 38.460 0.322 0.000 1.210 149 Y HN 0.396 nan 8.280 nan 0.000 0.448 150 K N 1.968 122.689 120.400 0.534 0.000 2.427 150 K HA 0.677 4.997 4.320 0.000 0.000 0.252 150 K C -1.052 175.809 176.600 0.435 0.000 0.931 150 K CA -0.554 55.967 56.287 0.390 0.000 0.793 150 K CB 1.539 34.167 32.500 0.213 0.000 1.211 150 K HN 0.751 nan 8.250 nan 0.000 0.426 151 T N -0.021 114.741 114.554 0.346 0.000 2.932 151 T HA 0.594 4.944 4.350 0.000 0.000 0.289 151 T C -0.663 174.164 174.700 0.211 0.000 1.039 151 T CA -0.722 61.570 62.100 0.321 0.000 1.024 151 T CB 1.535 70.569 68.868 0.277 0.000 1.090 151 T HN 0.662 nan 8.240 nan 0.000 0.496 152 D N 0.268 120.792 120.400 0.206 0.000 2.714 152 D HA 0.505 5.145 4.640 0.000 0.000 0.278 152 D C -2.448 173.800 176.300 -0.087 0.000 1.102 152 D CA -2.186 51.830 54.000 0.026 0.000 1.108 152 D CB 0.259 41.148 40.800 0.148 0.000 1.444 152 D HN 0.243 nan 8.370 nan 0.000 0.568 153 P HA 0.102 nan 4.420 nan 0.000 0.234 153 P C 0.672 177.956 177.300 -0.027 0.000 1.167 153 P CA 1.169 64.114 63.100 -0.259 0.000 0.763 153 P CB 0.083 31.494 31.700 -0.481 0.000 0.835 154 A N -0.777 122.123 122.820 0.133 0.000 2.178 154 A HA 0.443 4.764 4.320 0.000 0.000 0.211 154 A C 1.702 179.396 177.584 0.185 0.000 1.157 154 A CA 0.790 52.978 52.037 0.252 0.000 0.780 154 A CB -1.032 18.206 19.000 0.396 0.000 0.828 154 A HN 0.227 nan 8.150 nan 0.000 0.476 155 G N -2.161 106.735 108.800 0.160 0.000 2.132 155 G HA2 -0.302 3.658 3.960 0.000 0.000 0.234 155 G HA3 -0.302 3.658 3.960 0.000 0.000 0.234 155 G C -0.007 175.028 174.900 0.226 0.000 0.989 155 G CA 0.335 45.507 45.100 0.119 0.000 0.676 155 G HN 0.980 nan 8.290 nan 0.000 0.522 156 Y N 0.791 121.197 120.300 0.177 0.000 2.335 156 Y HA 0.674 5.224 4.550 0.000 0.000 0.323 156 Y C -0.073 176.019 175.900 0.320 0.000 1.224 156 Y CA -1.044 57.190 58.100 0.222 0.000 1.241 156 Y CB 0.899 39.475 38.460 0.193 0.000 1.235 156 Y HN 0.865 nan 8.280 nan 0.000 0.492 157 Y N 4.023 123.967 120.300 -0.593 0.000 2.558 157 Y HA 0.675 5.225 4.550 0.000 0.000 0.333 157 Y C -2.348 173.264 175.900 -0.480 0.000 1.125 157 Y CA -1.465 56.452 58.100 -0.305 0.000 1.039 157 Y CB 0.715 39.157 38.460 -0.031 0.000 1.331 157 Y HN 0.746 nan 8.280 nan 0.000 0.456 158 V N 1.913 121.525 119.914 -0.504 0.000 3.242 158 V HA 0.903 5.023 4.120 0.000 0.000 0.298 158 V C -0.457 175.409 176.094 -0.379 0.000 1.352 158 V CA -0.193 61.735 62.300 -0.621 0.000 1.052 158 V CB 2.185 33.654 31.823 -0.591 0.000 1.101 158 V HN 1.485 nan 8.190 nan 0.000 0.446 159 G N 1.579 110.055 108.800 -0.540 0.000 2.425 159 G HA2 0.626 4.586 3.960 0.000 0.000 0.302 159 G HA3 0.626 4.586 3.960 0.000 0.000 0.302 159 G C -1.751 172.739 174.900 -0.683 0.000 1.159 159 G CA -0.156 44.406 45.100 -0.897 0.000 0.865 159 G HN 0.604 nan 8.290 nan 0.000 0.515 160 Y N -0.680 119.394 120.300 -0.376 0.000 2.570 160 Y HA 0.397 4.947 4.550 0.000 0.000 0.345 160 Y C 1.315 177.124 175.900 -0.152 0.000 1.014 160 Y CA -0.967 57.023 58.100 -0.183 0.000 1.063 160 Y CB 2.681 41.076 38.460 -0.108 0.000 1.272 160 Y HN 0.494 nan 8.280 nan 0.000 0.477 161 K N 1.131 121.576 120.400 0.075 0.000 2.262 161 K HA 0.510 4.830 4.320 0.000 0.000 0.200 161 K C -0.130 176.487 176.600 0.029 0.000 1.049 161 K CA 0.845 57.145 56.287 0.022 0.000 0.979 161 K CB 0.454 32.966 32.500 0.019 0.000 0.773 161 K HN 0.603 nan 8.250 nan 0.000 0.474 162 A N 0.018 122.885 122.820 0.078 0.000 2.567 162 A HA 0.545 4.865 4.320 0.000 0.000 0.291 162 A C -1.095 176.497 177.584 0.014 0.000 1.048 162 A CA -0.574 51.479 52.037 0.026 0.000 0.661 162 A CB 1.706 20.705 19.000 -0.001 0.000 1.288 162 A HN -0.074 nan 8.150 nan 0.000 0.424 163 T N -1.235 113.264 114.554 -0.091 0.000 2.749 163 T HA 0.831 5.181 4.350 0.000 0.000 0.310 163 T C -1.501 173.106 174.700 -0.155 0.000 1.496 163 T CA 0.481 62.442 62.100 -0.232 0.000 1.006 163 T CB 1.410 69.844 68.868 -0.724 0.000 1.457 163 T HN 2.494 nan 8.240 nan 0.000 0.497 164 A N 1.195 123.923 122.820 -0.153 0.000 2.572 164 A HA 0.876 5.196 4.320 0.000 0.000 0.295 164 A C -0.936 176.600 177.584 -0.079 0.000 1.072 164 A CA -0.594 51.394 52.037 -0.082 0.000 0.691 164 A CB 2.014 20.997 19.000 -0.028 0.000 1.291 164 A HN 0.837 nan 8.150 nan 0.000 0.404 165 T N -0.126 114.397 114.554 -0.051 0.000 2.982 165 T HA 0.814 5.164 4.350 0.000 0.000 0.321 165 T C -0.090 174.597 174.700 -0.021 0.000 1.229 165 T CA 0.164 62.245 62.100 -0.032 0.000 1.044 165 T CB 1.682 70.525 68.868 -0.042 0.000 1.184 165 T HN 2.501 nan 8.240 nan 0.000 0.477 166 G N 2.705 111.503 108.800 -0.002 0.000 2.359 166 G HA2 0.196 4.156 3.960 0.000 0.000 0.303 166 G HA3 0.196 4.156 3.960 0.000 0.000 0.303 166 G C -2.720 172.186 174.900 0.010 0.000 1.293 166 G CA -0.704 44.392 45.100 -0.006 0.000 0.964 166 G HN 0.473 nan 8.290 nan 0.000 0.531 167 P HA -0.021 nan 4.420 nan 0.000 0.216 167 P C 1.117 178.427 177.300 0.017 0.000 1.153 167 P CA 1.591 64.700 63.100 0.014 0.000 0.858 167 P CB 0.058 31.763 31.700 0.008 0.000 0.789 168 K N -0.328 120.082 120.400 0.016 0.000 2.675 168 K HA 0.071 4.391 4.320 0.000 0.000 0.213 168 K C 1.642 178.255 176.600 0.022 0.000 1.074 168 K CA -0.196 56.103 56.287 0.020 0.000 1.172 168 K CB -0.006 32.509 32.500 0.024 0.000 0.927 168 K HN 0.085 nan 8.250 nan 0.000 0.471 169 Q N 1.645 121.456 119.800 0.018 0.000 2.045 169 Q HA -0.293 4.047 4.340 0.000 0.000 0.206 169 Q C 1.860 177.873 176.000 0.021 0.000 0.991 169 Q CA 1.975 57.788 55.803 0.016 0.000 0.851 169 Q CB 0.146 28.894 28.738 0.017 0.000 0.911 169 Q HN 0.318 nan 8.270 nan 0.000 0.418 170 Q N 0.546 120.359 119.800 0.023 0.000 2.152 170 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 170 Q C 1.644 177.662 176.000 0.030 0.000 0.985 170 Q CA 2.282 58.100 55.803 0.026 0.000 0.863 170 Q CB -0.072 28.680 28.738 0.022 0.000 0.904 170 Q HN 0.454 nan 8.270 nan 0.000 0.422 171 E N -0.587 119.630 120.200 0.029 0.000 2.072 171 E HA -0.082 4.268 4.350 0.000 0.000 0.190 171 E C 1.806 178.432 176.600 0.044 0.000 0.982 171 E CA 1.147 57.567 56.400 0.033 0.000 0.803 171 E CB -0.145 29.572 29.700 0.028 0.000 0.755 171 E HN 0.359 nan 8.360 nan 0.000 0.453 172 I N 0.986 121.582 120.570 0.044 0.000 2.226 172 I HA -0.216 3.954 4.170 0.000 0.000 0.245 172 I C 1.952 178.103 176.117 0.057 0.000 1.100 172 I CA 1.403 62.736 61.300 0.054 0.000 1.374 172 I CB -1.697 36.328 38.000 0.041 0.000 1.057 172 I HN 0.113 nan 8.210 nan 0.000 0.413 173 T N 1.281 115.861 114.554 0.044 0.000 2.674 173 T HA -0.159 4.192 4.350 0.000 0.000 0.265 173 T C 1.986 176.724 174.700 0.064 0.000 1.039 173 T CA 2.515 64.644 62.100 0.049 0.000 1.150 173 T CB -0.665 68.229 68.868 0.043 0.000 0.864 173 T HN 0.576 nan 8.240 nan 0.000 0.427 174 T N 1.596 116.185 114.554 0.059 0.000 2.788 174 T HA -0.175 4.175 4.350 0.000 0.000 0.268 174 T C 1.906 176.656 174.700 0.083 0.000 1.044 174 T CA 1.337 63.475 62.100 0.063 0.000 1.139 174 T CB -0.560 68.337 68.868 0.049 0.000 0.867 174 T HN 0.314 nan 8.240 nan 0.000 0.454 175 N N 1.830 120.585 118.700 0.092 0.000 2.025 175 N HA -0.084 4.657 4.740 0.000 0.000 0.194 175 N C 1.998 177.614 175.510 0.177 0.000 1.044 175 N CA 1.642 54.772 53.050 0.134 0.000 0.851 175 N CB -0.479 38.091 38.487 0.138 0.000 1.036 175 N HN 0.465 nan 8.380 nan 0.000 0.422 176 L N 1.033 122.339 121.223 0.137 0.000 2.079 176 L HA -0.145 4.195 4.340 0.000 0.000 0.210 176 L C 2.466 179.424 176.870 0.147 0.000 1.081 176 L CA 1.235 56.146 54.840 0.118 0.000 0.752 176 L CB -0.445 41.657 42.059 0.071 0.000 0.896 176 L HN 0.265 nan 8.230 nan 0.000 0.433 177 E N 0.206 120.477 120.200 0.118 0.000 2.058 177 E HA -0.233 4.117 4.350 0.000 0.000 0.194 177 E C 1.916 178.586 176.600 0.117 0.000 0.997 177 E CA 1.628 58.091 56.400 0.105 0.000 0.801 177 E CB -0.264 29.484 29.700 0.080 0.000 0.746 177 E HN 0.584 nan 8.360 nan 0.000 0.450 178 N N 0.063 118.836 118.700 0.122 0.000 2.043 178 N HA -0.168 4.573 4.740 0.000 0.000 0.193 178 N C 1.285 176.878 175.510 0.139 0.000 1.037 178 N CA 0.416 53.534 53.050 0.112 0.000 0.851 178 N CB -0.292 38.260 38.487 0.109 0.000 1.027 178 N HN 0.205 nan 8.380 nan 0.000 0.422 187 E N 2.192 121.997 120.200 -0.657 0.000 2.085 187 E HA -0.162 4.188 4.350 0.000 0.000 0.194 187 E C 1.980 178.498 176.600 -0.137 0.000 0.994 187 E CA 2.162 58.224 56.400 -0.563 0.000 0.801 187 E CB -0.080 29.190 29.700 -0.717 0.000 0.743 187 E HN -0.072 nan 8.360 nan 0.000 0.453 188 K N 0.050 120.394 120.400 -0.094 0.000 2.228 188 K HA 0.020 4.340 4.320 0.000 0.000 0.202 188 K C 2.004 178.662 176.600 0.097 0.000 1.051 188 K CA 0.435 56.728 56.287 0.011 0.000 0.960 188 K CB -0.153 32.351 32.500 0.006 0.000 0.743 188 K HN 0.082 nan 8.250 nan 0.000 0.458 189 V N 0.793 120.767 119.914 0.100 0.000 2.453 189 V HA -0.148 3.972 4.120 0.000 0.000 0.247 189 V C 2.342 178.546 176.094 0.182 0.000 1.048 189 V CA 1.041 63.410 62.300 0.115 0.000 1.049 189 V CB -0.253 31.620 31.823 0.085 0.000 0.672 189 V HN -0.069 nan 8.190 nan 0.000 0.457 190 V N -0.006 120.029 119.914 0.201 0.000 2.427 190 V HA -0.241 3.879 4.120 0.000 0.000 0.248 190 V C 2.365 178.561 176.094 0.169 0.000 1.051 190 V CA 1.896 64.314 62.300 0.198 0.000 1.048 190 V CB -0.602 31.378 31.823 0.261 0.000 0.666 190 V HN 0.614 nan 8.190 nan 0.000 0.456 191 E N -0.518 119.774 120.200 0.153 0.000 2.072 191 E HA -0.201 4.149 4.350 0.000 0.000 0.191 191 E C 2.018 178.722 176.600 0.172 0.000 0.985 191 E CA 1.383 57.861 56.400 0.130 0.000 0.801 191 E CB -0.224 29.531 29.700 0.091 0.000 0.750 191 E HN 0.615 nan 8.360 nan 0.000 0.452 192 F N 1.829 121.822 119.950 0.072 0.000 2.095 192 F HA -0.218 4.309 4.527 0.000 0.000 0.298 192 F C 2.170 178.043 175.800 0.123 0.000 1.104 192 F CA 1.527 59.590 58.000 0.104 0.000 1.232 192 F CB -0.577 38.439 39.000 0.026 0.000 0.987 192 F HN -0.044 nan 8.300 nan 0.000 0.475 193 A N 1.141 124.229 122.820 0.447 0.000 1.873 193 A HA -0.218 4.102 4.320 0.000 0.000 0.218 193 A C 2.357 180.021 177.584 0.133 0.000 1.193 193 A CA 2.411 54.617 52.037 0.282 0.000 0.629 193 A CB -1.405 17.709 19.000 0.190 0.000 0.826 193 A HN 0.535 nan 8.150 nan 0.000 0.447 194 I N -0.768 119.865 120.570 0.106 0.000 2.315 194 I HA -0.194 3.976 4.170 0.000 0.000 0.248 194 I C 2.545 178.722 176.117 0.099 0.000 1.117 194 I CA 1.580 62.932 61.300 0.087 0.000 1.404 194 I CB -0.800 37.249 38.000 0.083 0.000 1.071 194 I HN 0.267 nan 8.210 nan 0.000 0.419 195 T N -0.495 114.079 114.554 0.033 0.000 2.652 195 T HA -0.207 4.143 4.350 0.000 0.000 0.267 195 T C 1.831 176.447 174.700 -0.140 0.000 1.039 195 T CA 1.398 63.459 62.100 -0.064 0.000 1.153 195 T CB -0.423 68.360 68.868 -0.142 0.000 0.863 195 T HN 0.407 nan 8.240 nan 0.000 0.428 196 H N -0.139 118.789 119.070 -0.236 0.000 2.495 196 H HA 0.093 4.649 4.556 0.000 0.000 0.287 196 H C 2.236 177.537 175.328 -0.046 0.000 1.033 196 H CA 1.180 57.111 56.048 -0.196 0.000 1.307 196 H CB -0.117 29.450 29.762 -0.326 0.000 1.401 196 H HN 0.287 nan 8.280 nan 0.000 0.555 197 M N 0.635 120.309 119.600 0.124 0.000 2.175 197 M HA -0.072 4.408 4.480 0.000 0.000 0.264 197 M C 1.915 178.348 176.300 0.222 0.000 1.063 197 M CA 1.342 56.746 55.300 0.173 0.000 1.119 197 M CB -0.156 32.546 32.600 0.170 0.000 1.377 197 M HN 0.087 nan 8.290 nan 0.000 0.415 198 I N 0.008 120.689 120.570 0.185 0.000 2.286 198 I HA -0.252 3.918 4.170 0.000 0.000 0.245 198 I C 1.682 177.772 176.117 -0.044 0.000 1.104 198 I CA 1.038 62.361 61.300 0.038 0.000 1.397 198 I CB -0.729 37.263 38.000 -0.013 0.000 1.072 198 I HN 0.262 nan 8.210 nan 0.000 0.417 199 D N 1.440 121.799 120.400 -0.068 0.000 2.087 199 D HA -0.187 4.453 4.640 0.000 0.000 0.192 199 D C 2.252 178.527 176.300 -0.040 0.000 0.993 199 D CA 1.788 55.735 54.000 -0.089 0.000 0.828 199 D CB -0.406 40.297 40.800 -0.163 0.000 0.968 199 D HN 0.318 nan 8.370 nan 0.000 0.448 200 A N 0.332 123.151 122.820 -0.003 0.000 1.940 200 A HA -0.099 4.221 4.320 0.000 0.000 0.219 200 A C 2.239 179.834 177.584 0.019 0.000 1.176 200 A CA 1.027 53.078 52.037 0.023 0.000 0.631 200 A CB -0.592 18.441 19.000 0.056 0.000 0.814 200 A HN 0.251 nan 8.150 nan 0.000 0.446 201 L N -1.340 119.898 121.223 0.025 0.000 2.585 201 L HA 0.205 4.545 4.340 0.000 0.000 0.226 201 L C 1.573 178.418 176.870 -0.040 0.000 1.113 201 L CA 0.365 55.214 54.840 0.016 0.000 0.876 201 L CB -0.280 41.825 42.059 0.077 0.000 1.072 201 L HN 0.544 nan 8.230 nan 0.000 0.468 202 G N 1.461 110.223 108.800 -0.062 0.000 2.321 202 G HA2 -0.266 3.694 3.960 0.000 0.000 0.287 202 G HA3 -0.266 3.694 3.960 0.000 0.000 0.287 202 G C 0.126 174.940 174.900 -0.143 0.000 1.018 202 G CA 0.774 45.821 45.100 -0.088 0.000 0.855 202 G HN 0.348 nan 8.290 nan 0.000 0.507 203 T N -1.000 113.411 114.554 -0.238 0.000 2.906 203 T HA 0.600 4.950 4.350 0.000 0.000 0.295 203 T C -0.539 173.784 174.700 -0.629 0.000 1.061 203 T CA -0.663 61.202 62.100 -0.392 0.000 1.000 203 T CB 2.474 71.078 68.868 -0.440 0.000 1.103 203 T HN 0.236 nan 8.240 nan 0.000 0.486 204 E N 0.550 120.424 120.200 -0.544 0.000 2.214 204 E HA 0.663 5.013 4.350 0.000 0.000 0.274 204 E C -1.524 174.725 176.600 -0.585 0.000 0.977 204 E CA -0.519 55.607 56.400 -0.457 0.000 0.827 204 E CB 0.702 30.278 29.700 -0.207 0.000 1.130 204 E HN 0.452 nan 8.360 nan 0.000 0.394 205 F N 1.141 121.086 119.950 -0.007 0.000 2.546 205 F HA 0.438 4.966 4.527 0.000 0.000 0.320 205 F C 0.509 176.310 175.800 0.002 0.000 1.076 205 F CA -0.927 57.072 58.000 -0.002 0.000 0.928 205 F CB 1.924 40.925 39.000 0.001 0.000 1.189 205 F HN 0.448 nan 8.300 nan 0.000 0.465 206 S N 0.903 116.730 115.700 0.212 0.000 2.758 206 S HA 0.328 4.798 4.470 0.000 0.000 0.292 206 S C 0.833 175.499 174.600 0.111 0.000 1.131 206 S CA -0.737 57.534 58.200 0.118 0.000 0.997 206 S CB 1.460 64.707 63.200 0.078 0.000 1.111 206 S HN 0.804 nan 8.310 nan 0.000 0.552 207 K N 0.367 120.809 120.400 0.071 0.000 2.360 207 K HA -0.021 4.300 4.320 0.000 0.000 0.201 207 K C 0.377 177.000 176.600 0.039 0.000 1.046 207 K CA 1.187 57.505 56.287 0.051 0.000 0.945 207 K CB -0.545 31.980 32.500 0.041 0.000 0.750 207 K HN 0.472 nan 8.250 nan 0.000 0.464 208 N N 0.972 119.699 118.700 0.046 0.000 2.230 208 N HA 0.005 4.745 4.740 0.000 0.000 0.202 208 N C -0.142 175.392 175.510 0.040 0.000 1.119 208 N CA 0.272 53.342 53.050 0.035 0.000 0.851 208 N CB 0.743 39.250 38.487 0.033 0.000 0.990 208 N HN 0.256 nan 8.380 nan 0.000 0.497 209 D N 0.114 120.550 120.400 0.060 0.000 2.367 209 D HA 0.193 4.833 4.640 0.000 0.000 0.207 209 D C 0.666 176.931 176.300 -0.059 0.000 1.034 209 D CA 0.281 54.329 54.000 0.081 0.000 0.861 209 D CB 1.234 42.199 40.800 0.274 0.000 0.943 209 D HN 0.176 nan 8.370 nan 0.000 0.515 210 L N 0.032 121.194 121.223 -0.102 0.000 2.286 210 L HA 0.532 4.873 4.340 0.000 0.000 0.265 210 L C -0.210 176.603 176.870 -0.094 0.000 1.012 210 L CA -0.821 53.906 54.840 -0.188 0.000 0.818 210 L CB 2.365 44.276 42.059 -0.247 0.000 1.337 210 L HN -0.237 nan 8.230 nan 0.000 0.438 211 E N 0.533 120.674 120.200 -0.099 0.000 2.287 211 E HA 0.537 4.887 4.350 0.000 0.000 0.274 211 E C -2.052 174.514 176.600 -0.057 0.000 0.896 211 E CA -0.446 55.921 56.400 -0.055 0.000 0.788 211 E CB 2.409 32.087 29.700 -0.037 0.000 1.244 211 E HN 0.280 nan 8.360 nan 0.000 0.408 212 V N 2.578 122.464 119.914 -0.046 0.000 2.735 212 V HA 0.826 4.946 4.120 0.000 0.000 0.310 212 V C 0.244 176.273 176.094 -0.109 0.000 1.061 212 V CA -0.500 61.767 62.300 -0.055 0.000 0.913 212 V CB 1.948 33.757 31.823 -0.025 0.000 1.005 212 V HN 0.723 nan 8.190 nan 0.000 0.428 213 G N 2.091 110.809 108.800 -0.138 0.000 2.542 213 G HA2 0.692 4.652 3.960 0.000 0.000 0.311 213 G HA3 0.692 4.652 3.960 0.000 0.000 0.311 213 G C -1.590 173.013 174.900 -0.496 0.000 1.298 213 G CA -0.578 44.334 45.100 -0.314 0.000 0.973 213 G HN 0.577 nan 8.290 nan 0.000 0.487 214 V N 0.641 119.886 119.914 -1.115 0.000 2.638 214 V HA 0.774 4.894 4.120 0.000 0.000 0.306 214 V C 0.058 175.471 176.094 -1.135 0.000 1.052 214 V CA -0.860 60.772 62.300 -1.114 0.000 0.885 214 V CB 1.634 32.471 31.823 -1.644 0.000 0.999 214 V HN 1.174 nan 8.190 nan 0.000 0.424 215 A N 3.263 125.829 122.820 -0.424 0.000 2.304 215 A HA 0.911 5.232 4.320 0.000 0.000 0.314 215 A C 0.053 177.582 177.584 -0.091 0.000 1.187 215 A CA -0.240 51.733 52.037 -0.106 0.000 0.810 215 A CB 1.215 20.323 19.000 0.180 0.000 1.183 215 A HN 1.016 nan 8.150 nan 0.000 0.487 216 T N -0.729 113.808 114.554 -0.028 0.000 2.887 216 T HA 0.608 4.958 4.350 0.000 0.000 0.292 216 T C -0.168 174.581 174.700 0.082 0.000 1.087 216 T CA -0.969 61.159 62.100 0.046 0.000 1.009 216 T CB 0.945 69.866 68.868 0.087 0.000 1.203 216 T HN 0.616 nan 8.240 nan 0.000 0.518 217 K N 1.949 122.399 120.400 0.084 0.000 2.441 217 K HA 0.097 4.417 4.320 0.000 0.000 0.273 217 K C -0.089 176.561 176.600 0.083 0.000 1.090 217 K CA 0.984 57.318 56.287 0.079 0.000 1.158 217 K CB -1.233 31.311 32.500 0.073 0.000 0.847 217 K HN 0.730 nan 8.250 nan 0.000 0.483 221 F N 6.184 126.179 119.950 0.075 0.000 2.469 221 F HA 0.772 5.299 4.527 0.000 0.000 0.332 221 F C -1.479 174.345 175.800 0.040 0.000 1.103 221 F CA -0.504 57.465 58.000 -0.052 0.000 0.979 221 F CB 0.901 39.873 39.000 -0.048 0.000 1.137 221 F HN 0.429 nan 8.300 nan 0.000 0.463 222 F N 1.722 120.975 119.950 -1.162 0.000 2.668 222 F HA 0.692 5.219 4.527 0.000 0.000 0.309 222 F C -1.069 174.196 175.800 -0.892 0.000 1.117 222 F CA -0.943 56.584 58.000 -0.789 0.000 0.951 222 F CB 1.004 39.746 39.000 -0.431 0.000 1.323 222 F HN 0.566 nan 8.300 nan 0.000 0.451 223 T N 0.554 114.933 114.554 -0.292 0.000 2.895 223 T HA 0.734 5.085 4.350 0.000 0.000 0.283 223 T C -0.447 174.244 174.700 -0.016 0.000 1.014 223 T CA -0.790 61.182 62.100 -0.214 0.000 1.037 223 T CB 1.352 70.168 68.868 -0.087 0.000 1.006 223 T HN 0.797 nan 8.240 nan 0.000 0.468 224 L N 2.551 123.761 121.223 -0.022 0.000 2.439 224 L HA 0.493 4.834 4.340 0.000 0.000 0.261 224 L C 1.223 178.117 176.870 0.041 0.000 1.153 224 L CA -0.953 53.925 54.840 0.063 0.000 0.808 224 L CB 1.161 43.278 42.059 0.097 0.000 1.126 224 L HN 0.991 nan 8.230 nan 0.000 0.460 225 S N 0.362 116.095 115.700 0.055 0.000 2.707 225 S HA 0.457 4.927 4.470 0.000 0.000 0.276 225 S C 0.910 175.532 174.600 0.036 0.000 1.179 225 S CA -0.186 58.034 58.200 0.034 0.000 0.992 225 S CB 1.549 64.768 63.200 0.031 0.000 1.030 225 S HN 0.670 nan 8.310 nan 0.000 0.554 226 A N 0.429 123.265 122.820 0.026 0.000 1.933 226 A HA -0.062 4.258 4.320 0.000 0.000 0.218 226 A C 2.070 179.674 177.584 0.034 0.000 1.175 226 A CA 1.346 53.399 52.037 0.026 0.000 0.628 226 A CB -0.844 18.169 19.000 0.021 0.000 0.814 226 A HN 0.805 nan 8.150 nan 0.000 0.444 227 E N 0.202 120.423 120.200 0.035 0.000 2.158 227 E HA -0.084 4.266 4.350 0.000 0.000 0.191 227 E C 1.675 178.306 176.600 0.052 0.000 0.982 227 E CA 0.910 57.332 56.400 0.037 0.000 0.823 227 E CB -0.543 29.175 29.700 0.030 0.000 0.766 227 E HN 0.802 nan 8.360 nan 0.000 0.468 228 N N 0.449 119.191 118.700 0.070 0.000 2.188 228 N HA -0.053 4.687 4.740 0.000 0.000 0.184 228 N C 2.007 177.582 175.510 0.108 0.000 1.018 228 N CA 0.641 53.757 53.050 0.109 0.000 0.858 228 N CB 0.023 38.604 38.487 0.158 0.000 0.989 228 N HN 0.102 nan 8.380 nan 0.000 0.426 229 I N 0.946 121.567 120.570 0.085 0.000 2.252 229 I HA -0.203 3.967 4.170 0.000 0.000 0.245 229 I C 2.566 178.719 176.117 0.060 0.000 1.102 229 I CA 0.947 62.291 61.300 0.073 0.000 1.385 229 I CB -0.185 37.843 38.000 0.047 0.000 1.064 229 I HN 0.119 nan 8.210 nan 0.000 0.414 230 E N 1.671 121.902 120.200 0.051 0.000 2.070 230 E HA -0.323 4.027 4.350 0.000 0.000 0.197 230 E C 1.977 178.600 176.600 0.039 0.000 1.004 230 E CA 1.962 58.388 56.400 0.043 0.000 0.805 230 E CB -0.233 29.489 29.700 0.036 0.000 0.744 230 E HN 0.437 nan 8.360 nan 0.000 0.451 231 E N -0.778 119.445 120.200 0.039 0.000 2.118 231 E HA -0.265 4.085 4.350 0.000 0.000 0.195 231 E C 2.053 178.668 176.600 0.025 0.000 0.992 231 E CA 1.071 57.488 56.400 0.027 0.000 0.804 231 E CB -0.014 29.701 29.700 0.026 0.000 0.741 231 E HN 0.021 nan 8.360 nan 0.000 0.458 232 R N -0.027 120.498 120.500 0.042 0.000 2.066 232 R HA -0.063 4.277 4.340 0.000 0.000 0.232 232 R C 2.214 178.540 176.300 0.044 0.000 1.131 232 R CA 0.761 56.887 56.100 0.044 0.000 0.955 232 R CB -0.772 29.572 30.300 0.073 0.000 0.851 232 R HN 0.188 nan 8.270 nan 0.000 0.432 233 L N -0.180 121.074 121.223 0.052 0.000 2.042 233 L HA -0.141 4.200 4.340 0.000 0.000 0.210 233 L C 2.193 179.086 176.870 0.039 0.000 1.076 233 L CA 1.403 56.277 54.840 0.056 0.000 0.749 233 L CB -0.776 41.323 42.059 0.066 0.000 0.893 233 L HN -0.011 nan 8.230 nan 0.000 0.432 234 V N -0.522 119.410 119.914 0.029 0.000 2.295 234 V HA -0.309 3.811 4.120 0.000 0.000 0.246 234 V C 2.697 178.799 176.094 0.014 0.000 1.049 234 V CA 1.598 63.910 62.300 0.019 0.000 1.024 234 V CB -1.154 30.678 31.823 0.015 0.000 0.648 234 V HN 0.511 nan 8.190 nan 0.000 0.447 235 A N 1.132 123.959 122.820 0.013 0.000 1.865 235 A HA -0.238 4.082 4.320 0.000 0.000 0.217 235 A C 2.108 179.700 177.584 0.012 0.000 1.191 235 A CA 2.390 54.432 52.037 0.008 0.000 0.623 235 A CB -0.736 18.265 19.000 0.001 0.000 0.826 235 A HN 0.706 nan 8.150 nan 0.000 0.444 236 I N -1.585 118.997 120.570 0.021 0.000 2.454 236 I HA -0.038 4.132 4.170 0.000 0.000 0.254 236 I C 2.250 178.372 176.117 0.009 0.000 1.156 236 I CA 1.301 62.612 61.300 0.019 0.000 1.433 236 I CB -1.039 36.978 38.000 0.029 0.000 1.082 236 I HN 0.174 nan 8.210 nan 0.000 0.432 237 A N 0.842 123.668 122.820 0.011 0.000 1.898 237 A HA -0.099 4.221 4.320 0.000 0.000 0.216 237 A C 1.782 179.366 177.584 0.000 0.000 1.181 237 A CA 1.233 53.272 52.037 0.004 0.000 0.620 237 A CB -0.887 18.118 19.000 0.007 0.000 0.819 237 A HN 0.638 nan 8.150 nan 0.000 0.442 238 E N -0.400 119.801 120.200 0.002 0.000 2.515 238 E HA 0.128 4.478 4.350 0.000 0.000 0.315 238 E C 0.435 177.036 176.600 0.000 0.000 1.523 238 E CA 0.014 56.414 56.400 0.000 0.000 1.704 238 E CB -0.046 29.654 29.700 0.001 0.000 1.395 238 E HN 0.715 nan 8.360 nan 0.000 0.490 239 Q N -0.064 119.735 119.800 -0.002 0.000 1.692 239 Q HA 0.014 4.354 4.340 0.000 0.000 0.181 239 Q C -0.328 175.667 176.000 -0.008 0.000 0.663 239 Q CA -0.050 55.751 55.803 -0.002 0.000 0.747 239 Q CB 0.747 29.486 28.738 0.002 0.000 1.202 239 Q HN 0.193 nan 8.270 nan 0.000 0.392 240 D N 0.000 120.393 120.400 -0.012 0.000 6.856 240 D HA 0.000 4.640 4.640 0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 240 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683