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 3d29_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 0.000 177.520 177.584 -0.107 0.000 1.274 6 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 6 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 7 G N -1.192 107.445 108.800 -0.271 0.000 3.279 7 G HA2 0.315 4.275 3.960 0.000 0.000 0.230 7 G HA3 0.315 4.275 3.960 0.000 0.000 0.230 7 G C 0.473 175.152 174.900 -0.369 0.000 1.230 7 G CA 0.624 45.556 45.100 -0.281 0.000 0.891 7 G HN 0.384 nan 8.290 nan 0.000 0.518 8 Y N 0.694 120.894 120.300 -0.167 0.000 2.457 8 Y HA 0.078 4.628 4.550 0.000 0.000 0.263 8 Y C 1.757 177.587 175.900 -0.117 0.000 1.164 8 Y CA -0.892 57.058 58.100 -0.250 0.000 1.274 8 Y CB 0.455 38.858 38.460 -0.096 0.000 1.097 8 Y HN 0.365 nan 8.280 nan 0.000 0.523 9 D N -0.406 120.048 120.400 0.089 0.000 2.371 9 D HA -0.080 4.560 4.640 0.000 0.000 0.234 9 D C 1.037 177.441 176.300 0.173 0.000 1.049 9 D CA 0.406 54.484 54.000 0.129 0.000 0.907 9 D CB -0.025 40.859 40.800 0.140 0.000 0.891 9 D HN 0.315 nan 8.370 nan 0.000 0.531 10 R N -0.946 119.623 120.500 0.115 0.000 2.508 10 R HA 0.213 4.553 4.340 0.000 0.000 0.300 10 R C 0.796 177.327 176.300 0.384 0.000 0.970 10 R CA -0.134 56.089 56.100 0.205 0.000 1.102 10 R CB 0.309 30.671 30.300 0.104 0.000 1.246 10 R HN 0.399 nan 8.270 nan 0.000 0.539 11 H N -0.191 118.995 119.070 0.194 0.000 2.855 11 H HA 0.204 4.760 4.556 0.000 0.000 0.259 11 H C 0.764 176.146 175.328 0.090 0.000 0.972 11 H CA -0.181 55.959 56.048 0.154 0.000 1.213 11 H CB 1.016 30.871 29.762 0.156 0.000 1.451 11 H HN 0.000 nan 8.280 nan 0.000 0.484 12 I N -0.429 120.255 120.570 0.191 0.000 3.145 12 I HA 0.344 4.515 4.170 0.000 0.000 0.313 12 I C 0.659 176.807 176.117 0.052 0.000 1.122 12 I CA -0.896 60.463 61.300 0.098 0.000 0.987 12 I CB 1.516 39.558 38.000 0.070 0.000 1.236 12 I HN -0.027 nan 8.210 nan 0.000 0.453 13 T N -0.287 114.272 114.554 0.010 0.000 3.768 13 T HA 0.354 4.704 4.350 0.000 0.000 0.372 13 T C 0.716 175.341 174.700 -0.125 0.000 1.243 13 T CA 0.964 63.032 62.100 -0.054 0.000 0.944 13 T CB 0.394 69.229 68.868 -0.055 0.000 1.883 13 T HN 0.862 nan 8.240 nan 0.000 0.541 14 E N -0.372 119.842 120.200 0.023 0.000 3.948 14 E HA -0.226 4.124 4.350 0.000 0.000 0.200 14 E C -0.818 175.797 176.600 0.025 0.000 1.198 14 E CA 1.905 58.313 56.400 0.013 0.000 2.232 14 E CB -1.055 28.643 29.700 -0.003 0.000 1.824 14 E HN 0.568 nan 8.360 nan 0.000 0.346 15 F N -1.377 118.580 119.950 0.012 0.000 2.641 15 F HA 0.234 4.761 4.527 0.000 0.000 0.308 15 F C 0.849 176.651 175.800 0.004 0.000 1.105 15 F CA 0.084 58.078 58.000 -0.011 0.000 0.964 15 F CB 1.674 40.668 39.000 -0.011 0.000 1.294 15 F HN 0.191 nan 8.300 nan 0.000 0.442 16 S N 1.101 116.924 115.700 0.205 0.000 2.433 16 S HA 0.105 4.575 4.470 0.000 0.000 0.216 16 S C 1.349 176.021 174.600 0.119 0.000 1.031 16 S CA 0.414 58.706 58.200 0.153 0.000 0.931 16 S CB -0.108 63.166 63.200 0.123 0.000 0.875 16 S HN 0.641 nan 8.310 nan 0.000 0.553 17 K N 2.146 122.518 120.400 -0.046 0.000 2.365 17 K HA 0.134 4.454 4.320 0.000 0.000 0.197 17 K C 0.989 177.584 176.600 -0.008 0.000 1.042 17 K CA 0.636 56.912 56.287 -0.019 0.000 0.987 17 K CB -0.169 32.321 32.500 -0.016 0.000 0.779 17 K HN 0.613 nan 8.250 nan 0.000 0.484 18 S N 1.289 116.991 115.700 0.003 0.000 3.319 18 S HA -0.213 4.257 4.470 0.000 0.000 0.183 18 S C 1.144 175.747 174.600 0.004 0.000 0.374 18 S CA 0.445 58.617 58.200 -0.046 0.000 1.366 18 S CB -2.245 60.848 63.200 -0.179 0.000 0.664 18 S HN 0.533 nan 8.310 nan 0.000 0.243 19 G N 0.475 109.263 108.800 -0.019 0.000 2.454 19 G HA2 -0.352 3.608 3.960 0.000 0.000 0.323 19 G HA3 -0.352 3.608 3.960 0.000 0.000 0.323 19 G C 0.333 175.318 174.900 0.142 0.000 0.933 19 G CA 1.157 46.239 45.100 -0.031 0.000 0.803 19 G HN 0.823 nan 8.290 nan 0.000 0.511 20 R N -1.478 119.040 120.500 0.029 0.000 2.674 20 R HA 0.728 5.068 4.340 0.000 0.000 0.266 20 R C -0.024 176.150 176.300 -0.209 0.000 1.016 20 R CA -0.920 55.092 56.100 -0.146 0.000 1.062 20 R CB 1.109 31.156 30.300 -0.422 0.000 1.142 20 R HN 0.125 nan 8.270 nan 0.000 0.517 21 L N 2.824 123.879 121.223 -0.279 0.000 2.408 21 L HA 0.275 4.615 4.340 0.000 0.000 0.257 21 L C 0.009 176.699 176.870 -0.300 0.000 1.053 21 L CA -0.432 54.258 54.840 -0.249 0.000 0.922 21 L CB 0.701 42.656 42.059 -0.173 0.000 1.261 21 L HN 0.691 nan 8.230 nan 0.000 0.458 22 Y N 0.199 120.369 120.300 -0.215 0.000 2.151 22 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 22 Y C 2.477 177.941 175.900 -0.726 0.000 1.166 22 Y CA 1.314 59.084 58.100 -0.550 0.000 1.163 22 Y CB -0.077 38.047 38.460 -0.560 0.000 0.974 22 Y HN 0.560 nan 8.280 nan 0.000 0.511 23 Q N -0.366 119.323 119.800 -0.185 0.000 2.170 23 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 23 Q C 2.518 178.528 176.000 0.017 0.000 0.976 23 Q CA 1.297 57.077 55.803 -0.039 0.000 0.858 23 Q CB -0.664 28.104 28.738 0.050 0.000 0.907 23 Q HN 0.412 nan 8.270 nan 0.000 0.433 24 V N 1.032 120.947 119.914 0.002 0.000 2.379 24 V HA -0.210 3.910 4.120 0.000 0.000 0.245 24 V C 2.056 178.304 176.094 0.256 0.000 1.044 24 V CA 1.623 63.988 62.300 0.109 0.000 1.036 24 V CB -0.400 31.486 31.823 0.106 0.000 0.664 24 V HN 0.372 nan 8.190 nan 0.000 0.453 25 E N -0.575 119.703 120.200 0.129 0.000 2.077 25 E HA -0.207 4.143 4.350 0.000 0.000 0.193 25 E C 2.185 179.022 176.600 0.395 0.000 0.989 25 E CA 1.463 57.995 56.400 0.219 0.000 0.800 25 E CB -0.199 29.540 29.700 0.064 0.000 0.746 25 E HN 0.640 nan 8.360 nan 0.000 0.452 26 Y N 0.405 120.837 120.300 0.221 0.000 2.352 26 Y HA -0.019 4.531 4.550 0.000 0.000 0.292 26 Y C 2.265 178.253 175.900 0.146 0.000 1.136 26 Y CA 0.360 58.561 58.100 0.169 0.000 1.227 26 Y CB -1.005 37.540 38.460 0.142 0.000 0.991 26 Y HN 0.035 nan 8.280 nan 0.000 0.545 27 A N -0.228 122.765 122.820 0.289 0.000 1.873 27 A HA -0.150 4.171 4.320 0.000 0.000 0.215 27 A C 2.049 179.707 177.584 0.123 0.000 1.186 27 A CA 1.166 53.288 52.037 0.143 0.000 0.616 27 A CB -1.296 17.733 19.000 0.049 0.000 0.823 27 A HN 0.306 nan 8.150 nan 0.000 0.442 28 F N 0.153 120.169 119.950 0.110 0.000 2.120 28 F HA -0.219 4.308 4.527 0.000 0.000 0.300 28 F C 2.314 178.167 175.800 0.089 0.000 1.095 28 F CA 2.083 60.137 58.000 0.091 0.000 1.249 28 F CB -0.138 38.912 39.000 0.084 0.000 0.995 28 F HN 0.068 nan 8.300 nan 0.000 0.480 29 K N 0.290 120.879 120.400 0.315 0.000 2.103 29 K HA -0.092 4.228 4.320 0.000 0.000 0.207 29 K C 2.096 178.774 176.600 0.129 0.000 1.048 29 K CA 1.180 57.588 56.287 0.201 0.000 0.930 29 K CB -0.762 31.849 32.500 0.186 0.000 0.716 29 K HN 0.188 nan 8.250 nan 0.000 0.444 30 A N -0.045 122.846 122.820 0.117 0.000 2.015 30 A HA -0.133 4.187 4.320 0.000 0.000 0.219 30 A C 2.067 179.685 177.584 0.057 0.000 1.163 30 A CA 2.034 54.114 52.037 0.072 0.000 0.646 30 A CB -1.137 17.900 19.000 0.061 0.000 0.806 30 A HN 0.536 nan 8.150 nan 0.000 0.448 31 T N -1.730 112.861 114.554 0.061 0.000 2.849 31 T HA -0.145 4.205 4.350 0.000 0.000 0.270 31 T C 1.332 176.054 174.700 0.036 0.000 1.066 31 T CA 1.598 63.723 62.100 0.042 0.000 1.130 31 T CB -0.502 68.392 68.868 0.043 0.000 0.864 31 T HN 0.407 nan 8.240 nan 0.000 0.481 32 N N 1.001 119.730 118.700 0.047 0.000 2.398 32 N HA 0.051 4.792 4.740 0.000 0.000 0.188 32 N C 1.273 176.788 175.510 0.009 0.000 1.122 32 N CA 0.099 53.163 53.050 0.025 0.000 0.866 32 N CB -0.275 38.235 38.487 0.039 0.000 0.970 32 N HN 0.604 nan 8.380 nan 0.000 0.462 33 Q N 1.055 120.866 119.800 0.018 0.000 2.588 33 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 33 Q C -0.443 175.557 176.000 -0.001 0.000 0.902 33 Q CA 0.650 56.462 55.803 0.015 0.000 1.067 33 Q CB -0.809 27.946 28.738 0.029 0.000 1.062 33 Q HN 0.318 nan 8.270 nan 0.000 0.590 34 N N -0.463 118.200 118.700 -0.061 0.000 3.624 34 N HA 0.064 4.804 4.740 0.000 0.000 0.131 34 N C -1.599 173.871 175.510 -0.065 0.000 0.987 34 N CA -0.201 52.823 53.050 -0.044 0.000 2.687 34 N CB 0.256 38.730 38.487 -0.023 0.000 1.443 34 N HN 0.029 nan 8.380 nan 0.000 0.765 35 I N 0.791 121.301 120.570 -0.101 0.000 2.619 35 I HA 0.384 4.554 4.170 0.000 0.000 0.292 35 I C -0.860 175.202 176.117 -0.092 0.000 1.100 35 I CA -0.737 60.492 61.300 -0.119 0.000 1.043 35 I CB 2.018 39.876 38.000 -0.237 0.000 1.239 35 I HN 0.124 nan 8.210 nan 0.000 0.420 36 N N 3.511 122.176 118.700 -0.059 0.000 2.430 36 N HA 0.579 5.319 4.740 0.000 0.000 0.298 36 N C -0.740 174.734 175.510 -0.059 0.000 1.130 36 N CA -0.318 52.708 53.050 -0.041 0.000 0.894 36 N CB 2.443 40.929 38.487 -0.002 0.000 1.209 36 N HN 0.699 nan 8.380 nan 0.000 0.503 37 S N 0.006 115.675 115.700 -0.052 0.000 2.595 37 S HA 0.818 5.289 4.470 0.000 0.000 0.281 37 S C -1.019 173.553 174.600 -0.046 0.000 1.117 37 S CA -0.810 57.356 58.200 -0.057 0.000 0.873 37 S CB 1.757 64.922 63.200 -0.059 0.000 1.108 37 S HN 0.492 nan 8.310 nan 0.000 0.477 38 L N -1.348 119.850 121.223 -0.041 0.000 2.582 38 L HA 1.053 5.393 4.340 0.000 0.000 0.257 38 L C -0.984 175.872 176.870 -0.024 0.000 0.974 38 L CA -0.847 53.973 54.840 -0.034 0.000 0.851 38 L CB 1.276 43.331 42.059 -0.006 0.000 1.424 38 L HN 1.214 nan 8.230 nan 0.000 0.412 39 A N 1.724 124.526 122.820 -0.030 0.000 2.435 39 A HA 0.986 5.306 4.320 0.000 0.000 0.304 39 A C -0.789 176.794 177.584 -0.002 0.000 1.064 39 A CA -0.107 51.923 52.037 -0.012 0.000 0.727 39 A CB 1.952 20.938 19.000 -0.023 0.000 1.284 39 A HN 2.037 nan 8.150 nan 0.000 0.415 40 V N -0.934 118.985 119.914 0.009 0.000 3.114 40 V HA 0.773 4.893 4.120 0.000 0.000 0.308 40 V C -0.727 175.352 176.094 -0.025 0.000 1.168 40 V CA -1.205 61.085 62.300 -0.017 0.000 1.015 40 V CB 1.858 33.661 31.823 -0.032 0.000 1.050 40 V HN 0.914 nan 8.190 nan 0.000 0.433 41 R N 1.472 121.941 120.500 -0.051 0.000 2.393 41 R HA 0.709 5.049 4.340 0.000 0.000 0.310 41 R C 0.431 176.693 176.300 -0.064 0.000 0.968 41 R CA -0.040 56.042 56.100 -0.032 0.000 0.867 41 R CB 1.983 32.274 30.300 -0.014 0.000 1.124 41 R HN 1.123 nan 8.270 nan 0.000 0.450 42 G N 0.875 109.662 108.800 -0.023 0.000 2.531 42 G HA2 0.055 4.015 3.960 0.000 0.000 0.281 42 G HA3 0.055 4.015 3.960 0.000 0.000 0.281 42 G C 0.350 175.248 174.900 -0.004 0.000 1.382 42 G CA -0.424 44.663 45.100 -0.022 0.000 1.045 42 G HN 0.531 nan 8.290 nan 0.000 0.533 43 K N -0.826 119.581 120.400 0.011 0.000 2.103 43 K HA -0.050 4.270 4.320 0.000 0.000 0.204 43 K C 0.255 176.877 176.600 0.036 0.000 1.052 43 K CA 1.711 58.009 56.287 0.019 0.000 0.945 43 K CB 0.169 32.682 32.500 0.023 0.000 0.722 43 K HN 0.572 nan 8.250 nan 0.000 0.443 44 D N -0.922 119.512 120.400 0.057 0.000 3.279 44 D HA 0.073 4.713 4.640 0.000 0.000 0.336 44 D C -0.583 175.772 176.300 0.092 0.000 1.512 44 D CA -0.645 53.396 54.000 0.069 0.000 0.754 44 D CB -0.952 39.890 40.800 0.070 0.000 1.278 44 D HN 0.204 nan 8.370 nan 0.000 0.553 45 C N -1.617 117.736 119.300 0.087 0.000 3.318 45 C HA 0.959 5.419 4.460 0.000 0.000 0.322 45 C C -0.917 174.112 174.990 0.066 0.000 1.398 45 C CA -0.429 58.646 59.018 0.096 0.000 1.339 45 C CB 1.605 29.441 27.740 0.161 0.000 1.668 45 C HN 0.187 nan 8.230 nan 0.000 0.462 46 T N 1.172 115.755 114.554 0.049 0.000 2.952 46 T HA 0.679 5.029 4.350 0.000 0.000 0.305 46 T C -1.000 173.712 174.700 0.019 0.000 1.064 46 T CA -0.367 61.759 62.100 0.043 0.000 1.008 46 T CB 1.652 70.559 68.868 0.065 0.000 1.078 46 T HN 0.888 nan 8.240 nan 0.000 0.459 47 V N 3.141 123.070 119.914 0.025 0.000 2.680 47 V HA 0.789 4.909 4.120 0.000 0.000 0.309 47 V C -0.460 175.646 176.094 0.021 0.000 1.052 47 V CA -0.855 61.451 62.300 0.011 0.000 0.908 47 V CB 1.992 33.844 31.823 0.048 0.000 1.001 47 V HN 0.833 nan 8.190 nan 0.000 0.431 48 V N 2.619 122.540 119.914 0.012 0.000 2.588 48 V HA 0.771 4.891 4.120 0.000 0.000 0.304 48 V C -0.972 175.113 176.094 -0.015 0.000 1.042 48 V CA -0.689 61.617 62.300 0.010 0.000 0.877 48 V CB 1.642 33.485 31.823 0.034 0.000 0.996 48 V HN 0.584 nan 8.190 nan 0.000 0.425 49 I N 3.408 123.960 120.570 -0.029 0.000 2.530 49 I HA 0.826 4.996 4.170 0.000 0.000 0.297 49 I C 0.101 176.169 176.117 -0.082 0.000 1.011 49 I CA 0.133 61.394 61.300 -0.064 0.000 1.107 49 I CB 2.142 40.098 38.000 -0.072 0.000 1.285 49 I HN 0.947 nan 8.210 nan 0.000 0.436 50 S N 4.573 120.206 115.700 -0.111 0.000 2.536 50 S HA 0.512 4.982 4.470 0.000 0.000 0.271 50 S C -1.051 173.455 174.600 -0.158 0.000 1.134 50 S CA -0.731 57.401 58.200 -0.113 0.000 0.897 50 S CB 1.095 64.252 63.200 -0.072 0.000 1.094 50 S HN 0.556 nan 8.310 nan 0.000 0.473 51 Q N 2.065 121.769 119.800 -0.159 0.000 2.421 51 Q HA 0.286 4.626 4.340 0.000 0.000 0.255 51 Q C -0.557 175.379 176.000 -0.107 0.000 1.013 51 Q CA 0.181 55.891 55.803 -0.156 0.000 0.895 51 Q CB 0.666 29.360 28.738 -0.073 0.000 1.271 51 Q HN 0.513 nan 8.270 nan 0.000 0.460 52 K N 1.766 122.125 120.400 -0.070 0.000 2.507 52 K HA 0.290 4.610 4.320 0.000 0.000 0.252 52 K C -1.444 175.158 176.600 0.004 0.000 0.943 52 K CA -0.465 55.808 56.287 -0.024 0.000 0.808 52 K CB 0.866 33.357 32.500 -0.015 0.000 1.142 52 K HN 0.342 nan 8.250 nan 0.000 0.426 53 K N 3.671 124.078 120.400 0.012 0.000 2.575 53 K HA 0.260 4.580 4.320 0.000 0.000 0.236 53 K C -1.104 175.517 176.600 0.035 0.000 0.976 53 K CA -0.722 55.579 56.287 0.024 0.000 0.985 53 K CB 1.911 34.418 32.500 0.013 0.000 1.198 53 K HN 0.209 nan 8.250 nan 0.000 0.464 54 V N 4.814 124.749 119.914 0.036 0.000 2.270 54 V HA 0.104 4.224 4.120 0.000 0.000 0.263 54 V C -0.823 175.288 176.094 0.029 0.000 1.066 54 V CA -1.099 61.223 62.300 0.036 0.000 0.857 54 V CB 0.354 32.196 31.823 0.032 0.000 1.099 54 V HN 0.691 nan 8.190 nan 0.000 0.476 55 P HA -0.056 nan 4.420 nan 0.000 0.213 55 P C 0.469 177.780 177.300 0.019 0.000 1.170 55 P CA 0.548 63.661 63.100 0.022 0.000 0.889 55 P CB 0.297 32.009 31.700 0.021 0.000 0.782 56 D N 0.555 120.967 120.400 0.019 0.000 2.488 56 D HA -0.040 4.600 4.640 0.000 0.000 0.238 56 D C 1.066 177.375 176.300 0.015 0.000 1.138 56 D CA 0.358 54.367 54.000 0.016 0.000 0.873 56 D CB 0.923 41.733 40.800 0.016 0.000 1.183 56 D HN 0.126 nan 8.370 nan 0.000 0.458 57 K N 2.973 123.380 120.400 0.012 0.000 2.361 57 K HA 0.062 4.382 4.320 0.000 0.000 0.196 57 K C 1.668 178.274 176.600 0.009 0.000 1.039 57 K CA 0.222 56.516 56.287 0.011 0.000 1.001 57 K CB 0.416 32.921 32.500 0.009 0.000 0.795 57 K HN 0.410 nan 8.250 nan 0.000 0.495 58 L N 1.255 122.483 121.223 0.009 0.000 2.554 58 L HA 0.076 4.416 4.340 0.000 0.000 0.226 58 L C 0.863 177.738 176.870 0.008 0.000 1.137 58 L CA 0.132 54.976 54.840 0.008 0.000 0.863 58 L CB -0.169 41.895 42.059 0.007 0.000 0.985 58 L HN 0.102 nan 8.230 nan 0.000 0.451 59 L N -0.013 121.216 121.223 0.010 0.000 2.439 59 L HA 0.142 4.482 4.340 0.000 0.000 0.261 59 L C 0.123 176.998 176.870 0.008 0.000 1.153 59 L CA -0.298 54.548 54.840 0.010 0.000 0.808 59 L CB 0.674 42.742 42.059 0.014 0.000 1.126 59 L HN -0.087 nan 8.230 nan 0.000 0.460 60 D N 2.500 122.903 120.400 0.005 0.000 2.428 60 D HA 0.207 4.847 4.640 0.000 0.000 0.221 60 D C -1.773 174.528 176.300 0.002 0.000 1.123 60 D CA -2.136 51.866 54.000 0.003 0.000 0.869 60 D CB 1.550 42.351 40.800 0.000 0.000 1.032 60 D HN 0.122 nan 8.370 nan 0.000 0.506 61 P HA -0.178 nan 4.420 nan 0.000 0.217 61 P C 1.228 178.527 177.300 -0.002 0.000 1.148 61 P CA 1.557 64.661 63.100 0.006 0.000 0.834 61 P CB 0.055 31.760 31.700 0.009 0.000 0.783 62 T N -4.951 109.600 114.554 -0.005 0.000 3.072 62 T HA -0.076 4.274 4.350 0.000 0.000 0.266 62 T C 1.449 176.137 174.700 -0.021 0.000 1.127 62 T CA 1.529 63.622 62.100 -0.012 0.000 1.107 62 T CB -1.344 67.519 68.868 -0.007 0.000 0.910 62 T HN 0.224 nan 8.240 nan 0.000 0.513 63 T N -0.773 113.769 114.554 -0.020 0.000 3.086 63 T HA 0.392 4.742 4.350 0.000 0.000 0.250 63 T C 0.289 174.960 174.700 -0.049 0.000 1.074 63 T CA -0.480 61.602 62.100 -0.030 0.000 0.988 63 T CB -0.192 68.664 68.868 -0.020 0.000 0.988 63 T HN 0.203 nan 8.240 nan 0.000 0.530 64 V N 2.000 121.890 119.914 -0.040 0.000 2.350 64 V HA 0.733 4.853 4.120 0.000 0.000 0.276 64 V C -0.102 175.954 176.094 -0.064 0.000 1.028 64 V CA -0.400 61.875 62.300 -0.043 0.000 0.860 64 V CB 0.870 32.705 31.823 0.020 0.000 0.990 64 V HN 0.509 nan 8.190 nan 0.000 0.453 65 S N 3.658 119.255 115.700 -0.171 0.000 2.543 65 S HA 0.601 5.071 4.470 0.000 0.000 0.274 65 S C -1.227 173.112 174.600 -0.434 0.000 1.149 65 S CA -0.390 57.693 58.200 -0.195 0.000 0.866 65 S CB 1.279 64.326 63.200 -0.255 0.000 1.111 65 S HN 0.511 nan 8.310 nan 0.000 0.457 66 Y N 2.370 122.497 120.300 -0.290 0.000 2.706 66 Y HA 0.540 5.090 4.550 0.000 0.000 0.255 66 Y C 0.055 175.755 175.900 -0.334 0.000 1.163 66 Y CA -0.245 57.708 58.100 -0.245 0.000 1.174 66 Y CB 0.586 39.012 38.460 -0.057 0.000 1.200 66 Y HN 0.446 nan 8.280 nan 0.000 0.544 67 I N 0.470 120.765 120.570 -0.459 0.000 2.474 67 I HA 0.390 4.560 4.170 0.000 0.000 0.294 67 I C -1.139 174.631 176.117 -0.579 0.000 1.005 67 I CA -0.725 60.408 61.300 -0.278 0.000 1.113 67 I CB 1.758 39.716 38.000 -0.071 0.000 1.289 67 I HN -0.141 nan 8.210 nan 0.000 0.436 68 F N 3.466 123.438 119.950 0.038 0.000 2.578 68 F HA 0.366 4.893 4.527 0.000 0.000 0.311 68 F C -0.316 175.499 175.800 0.024 0.000 1.094 68 F CA -0.712 57.305 58.000 0.029 0.000 0.923 68 F CB 1.608 40.593 39.000 -0.025 0.000 1.230 68 F HN 0.259 nan 8.300 nan 0.000 0.450 69 C N 4.207 123.678 119.300 0.286 0.000 2.200 69 C HA 0.373 4.833 4.460 0.000 0.000 0.328 69 C C 1.896 176.962 174.990 0.126 0.000 1.148 69 C CA -0.522 58.633 59.018 0.227 0.000 1.624 69 C CB -1.372 26.554 27.740 0.310 0.000 2.167 69 C HN 0.821 nan 8.230 nan 0.000 0.484 70 I N 2.097 122.685 120.570 0.030 0.000 2.500 70 I HA -0.020 4.150 4.170 0.000 0.000 0.252 70 I C 1.367 177.498 176.117 0.023 0.000 1.142 70 I CA 1.051 62.369 61.300 0.031 0.000 1.451 70 I CB -0.043 37.974 38.000 0.027 0.000 1.093 70 I HN 0.774 nan 8.210 nan 0.000 0.430 71 S N -1.175 114.540 115.700 0.025 0.000 2.643 71 S HA 0.349 4.819 4.470 0.000 0.000 0.270 71 S C 0.372 175.021 174.600 0.082 0.000 1.166 71 S CA -0.886 57.339 58.200 0.041 0.000 0.815 71 S CB 1.875 65.079 63.200 0.007 0.000 1.139 71 S HN -0.021 nan 8.310 nan 0.000 0.472 72 R N 0.832 121.384 120.500 0.087 0.000 2.133 72 R HA -0.089 4.251 4.340 0.000 0.000 0.247 72 R C 1.968 178.356 176.300 0.147 0.000 1.151 72 R CA 3.047 59.216 56.100 0.116 0.000 0.971 72 R CB -1.181 29.173 30.300 0.091 0.000 0.866 72 R HN 0.918 nan 8.270 nan 0.000 0.447 73 T N -3.576 111.041 114.554 0.105 0.000 2.990 73 T HA 0.314 4.664 4.350 0.000 0.000 0.250 73 T C 0.399 175.134 174.700 0.059 0.000 1.041 73 T CA -0.339 61.827 62.100 0.110 0.000 1.010 73 T CB 0.206 69.120 68.868 0.076 0.000 1.003 73 T HN -0.027 nan 8.240 nan 0.000 0.499 74 I N 2.158 122.711 120.570 -0.028 0.000 2.359 74 I HA 0.651 4.822 4.170 0.000 0.000 0.294 74 I C 0.678 176.521 176.117 -0.456 0.000 0.987 74 I CA -0.635 60.574 61.300 -0.151 0.000 1.225 74 I CB 1.496 39.439 38.000 -0.095 0.000 1.366 74 I HN 0.282 nan 8.210 nan 0.000 0.466 75 G N 6.017 114.294 108.800 -0.871 0.000 2.448 75 G HA2 0.724 4.684 3.960 0.000 0.000 0.324 75 G HA3 0.724 4.684 3.960 0.000 0.000 0.324 75 G C -1.184 173.382 174.900 -0.556 0.000 1.203 75 G CA -0.633 43.488 45.100 -1.631 0.000 0.954 75 G HN 0.509 nan 8.290 nan 0.000 0.480 76 M N 2.645 122.055 119.600 -0.318 0.000 2.326 76 M HA 0.589 5.069 4.480 0.000 0.000 0.292 76 M C -1.717 174.560 176.300 -0.038 0.000 1.081 76 M CA -0.871 54.306 55.300 -0.206 0.000 0.919 76 M CB 2.249 34.723 32.600 -0.209 0.000 1.634 76 M HN 0.459 nan 8.290 nan 0.000 0.451 77 V N 5.920 125.776 119.914 -0.096 0.000 2.513 77 V HA 0.749 4.869 4.120 0.000 0.000 0.299 77 V C -1.344 174.749 176.094 -0.001 0.000 1.035 77 V CA -0.364 61.942 62.300 0.010 0.000 0.889 77 V CB 2.102 33.919 31.823 -0.011 0.000 0.988 77 V HN 0.723 nan 8.190 nan 0.000 0.440 78 V N 5.823 125.822 119.914 0.141 0.000 2.448 78 V HA 0.499 4.619 4.120 0.000 0.000 0.295 78 V C -0.378 175.800 176.094 0.140 0.000 1.025 78 V CA -0.754 61.628 62.300 0.136 0.000 0.859 78 V CB 1.864 33.837 31.823 0.250 0.000 0.988 78 V HN 0.948 nan 8.190 nan 0.000 0.431 79 N N 3.350 122.077 118.700 0.046 0.000 2.485 79 N HA 0.747 5.487 4.740 0.000 0.000 0.243 79 N C 0.152 175.680 175.510 0.031 0.000 0.987 79 N CA 0.381 53.434 53.050 0.004 0.000 0.940 79 N CB 1.589 40.066 38.487 -0.017 0.000 1.122 79 N HN 1.137 nan 8.380 nan 0.000 0.509 80 G N 1.934 110.767 108.800 0.056 0.000 2.352 80 G HA2 0.076 4.036 3.960 0.000 0.000 0.302 80 G HA3 0.076 4.036 3.960 0.000 0.000 0.302 80 G C -3.205 171.804 174.900 0.180 0.000 1.370 80 G CA -1.037 44.111 45.100 0.081 0.000 0.918 80 G HN 0.200 nan 8.290 nan 0.000 0.610 81 P HA 0.181 nan 4.420 nan 0.000 0.266 81 P C 1.043 178.457 177.300 0.191 0.000 1.193 81 P CA -0.306 62.891 63.100 0.162 0.000 0.770 81 P CB 0.714 32.462 31.700 0.082 0.000 0.836 82 I N 5.885 126.558 120.570 0.172 0.000 2.315 82 I HA -0.083 4.087 4.170 0.000 0.000 0.248 82 I C -0.934 175.187 176.117 0.007 0.000 1.117 82 I CA 1.263 62.578 61.300 0.025 0.000 1.404 82 I CB -1.215 36.716 38.000 -0.115 0.000 1.071 82 I HN 0.408 nan 8.210 nan 0.000 0.419 83 P HA -0.138 nan 4.420 nan 0.000 0.216 83 P C 0.998 178.281 177.300 -0.029 0.000 1.153 83 P CA 1.603 64.695 63.100 -0.013 0.000 0.848 83 P CB -0.098 31.596 31.700 -0.010 0.000 0.787 84 D N -0.038 120.353 120.400 -0.015 0.000 2.144 84 D HA -0.069 4.571 4.640 0.000 0.000 0.200 84 D C 2.195 178.467 176.300 -0.046 0.000 0.978 84 D CA 1.415 55.396 54.000 -0.032 0.000 0.833 84 D CB -0.808 39.982 40.800 -0.016 0.000 0.961 84 D HN 0.073 nan 8.370 nan 0.000 0.470 85 A N 0.890 123.701 122.820 -0.015 0.000 1.883 85 A HA -0.226 4.094 4.320 0.000 0.000 0.217 85 A C 2.173 179.618 177.584 -0.233 0.000 1.186 85 A CA 1.559 53.573 52.037 -0.038 0.000 0.624 85 A CB -0.484 18.587 19.000 0.119 0.000 0.822 85 A HN 0.141 nan 8.150 nan 0.000 0.444 86 R N -0.777 119.616 120.500 -0.178 0.000 2.115 86 R HA -0.119 4.221 4.340 0.000 0.000 0.230 86 R C 2.202 178.371 176.300 -0.218 0.000 1.111 86 R CA 1.382 57.331 56.100 -0.252 0.000 0.976 86 R CB -0.459 29.789 30.300 -0.087 0.000 0.870 86 R HN 0.835 nan 8.270 nan 0.000 0.445 87 N N 0.661 119.276 118.700 -0.142 0.000 2.084 87 N HA -0.184 4.557 4.740 0.000 0.000 0.190 87 N C 1.783 177.221 175.510 -0.119 0.000 1.030 87 N CA 1.344 54.328 53.050 -0.109 0.000 0.849 87 N CB -0.042 38.392 38.487 -0.087 0.000 1.012 87 N HN 0.194 nan 8.380 nan 0.000 0.423 88 A N 0.456 123.195 122.820 -0.135 0.000 1.902 88 A HA 0.050 4.370 4.320 0.000 0.000 0.217 88 A C 2.376 179.860 177.584 -0.165 0.000 1.181 88 A CA 1.638 53.610 52.037 -0.107 0.000 0.623 88 A CB -1.163 17.783 19.000 -0.090 0.000 0.818 88 A HN 0.528 nan 8.150 nan 0.000 0.443 89 A N -0.409 122.193 122.820 -0.362 0.000 1.877 89 A HA -0.031 4.290 4.320 0.000 0.000 0.216 89 A C 2.130 179.579 177.584 -0.225 0.000 1.186 89 A CA 1.730 53.498 52.037 -0.450 0.000 0.620 89 A CB -0.699 17.642 19.000 -1.098 0.000 0.822 89 A HN 0.689 nan 8.150 nan 0.000 0.443 90 L N -0.296 120.813 121.223 -0.190 0.000 2.042 90 L HA -0.151 4.189 4.340 0.000 0.000 0.210 90 L C 2.396 179.226 176.870 -0.066 0.000 1.076 90 L CA 2.529 57.309 54.840 -0.100 0.000 0.749 90 L CB -0.676 41.334 42.059 -0.081 0.000 0.893 90 L HN 0.397 nan 8.230 nan 0.000 0.432 91 R N 0.174 120.637 120.500 -0.062 0.000 2.073 91 R HA -0.079 4.261 4.340 0.000 0.000 0.234 91 R C 2.178 178.459 176.300 -0.031 0.000 1.134 91 R CA 1.857 57.938 56.100 -0.032 0.000 0.952 91 R CB -1.093 29.200 30.300 -0.011 0.000 0.850 91 R HN 0.484 nan 8.270 nan 0.000 0.433 92 A N 0.622 123.425 122.820 -0.029 0.000 1.933 92 A HA -0.174 4.146 4.320 0.000 0.000 0.218 92 A C 2.008 179.570 177.584 -0.037 0.000 1.175 92 A CA 1.805 53.826 52.037 -0.026 0.000 0.628 92 A CB -0.425 18.614 19.000 0.066 0.000 0.814 92 A HN 0.413 nan 8.150 nan 0.000 0.444 93 K N -0.338 120.045 120.400 -0.029 0.000 2.057 93 K HA -0.039 4.282 4.320 0.000 0.000 0.207 93 K C 2.367 178.957 176.600 -0.016 0.000 1.049 93 K CA 1.091 57.368 56.287 -0.017 0.000 0.931 93 K CB -0.338 32.155 32.500 -0.011 0.000 0.714 93 K HN 0.434 nan 8.250 nan 0.000 0.440 94 A N 1.904 124.712 122.820 -0.020 0.000 1.877 94 A HA -0.201 4.119 4.320 0.000 0.000 0.216 94 A C 1.992 179.574 177.584 -0.004 0.000 1.186 94 A CA 1.510 53.538 52.037 -0.015 0.000 0.620 94 A CB -0.349 18.640 19.000 -0.018 0.000 0.822 94 A HN 0.182 nan 8.150 nan 0.000 0.443 95 E N -0.032 120.160 120.200 -0.013 0.000 2.085 95 E HA -0.172 4.178 4.350 0.000 0.000 0.194 95 E C 2.333 178.945 176.600 0.020 0.000 0.994 95 E CA 1.278 57.677 56.400 -0.001 0.000 0.801 95 E CB -0.600 29.071 29.700 -0.047 0.000 0.743 95 E HN 0.592 nan 8.360 nan 0.000 0.453 96 A N 1.468 124.274 122.820 -0.023 0.000 1.902 96 A HA -0.055 4.265 4.320 0.000 0.000 0.217 96 A C 2.425 180.040 177.584 0.051 0.000 1.181 96 A CA 2.010 54.032 52.037 -0.025 0.000 0.623 96 A CB -0.521 18.444 19.000 -0.058 0.000 0.818 96 A HN 0.272 nan 8.150 nan 0.000 0.443 97 A N -0.511 122.334 122.820 0.041 0.000 1.898 97 A HA -0.142 4.178 4.320 0.000 0.000 0.216 97 A C 2.054 179.690 177.584 0.086 0.000 1.181 97 A CA 1.688 53.757 52.037 0.053 0.000 0.620 97 A CB -0.498 18.513 19.000 0.017 0.000 0.819 97 A HN 0.658 nan 8.150 nan 0.000 0.442 98 E N -1.170 119.076 120.200 0.076 0.000 2.051 98 E HA -0.206 4.144 4.350 0.000 0.000 0.192 98 E C 1.809 178.477 176.600 0.113 0.000 0.991 98 E CA 1.317 57.769 56.400 0.086 0.000 0.799 98 E CB -0.287 29.444 29.700 0.052 0.000 0.748 98 E HN 0.547 nan 8.360 nan 0.000 0.449 99 F N 1.886 121.834 119.950 -0.004 0.000 2.091 99 F HA -0.248 4.279 4.527 0.000 0.000 0.299 99 F C 2.500 178.275 175.800 -0.042 0.000 1.103 99 F CA 2.131 60.144 58.000 0.023 0.000 1.228 99 F CB -0.277 38.718 39.000 -0.008 0.000 0.984 99 F HN -0.032 nan 8.300 nan 0.000 0.477 100 R N -0.365 120.284 120.500 0.248 0.000 2.091 100 R HA -0.256 4.084 4.340 0.000 0.000 0.238 100 R C 2.167 178.477 176.300 0.016 0.000 1.136 100 R CA 2.170 58.347 56.100 0.128 0.000 0.959 100 R CB -1.666 28.716 30.300 0.137 0.000 0.856 100 R HN 0.524 nan 8.270 nan 0.000 0.437 101 Y N 0.602 120.849 120.300 -0.088 0.000 2.242 101 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 101 Y C 1.583 177.348 175.900 -0.225 0.000 1.137 101 Y CA 1.841 59.869 58.100 -0.121 0.000 1.181 101 Y CB 0.051 38.452 38.460 -0.098 0.000 0.989 101 Y HN 0.046 nan 8.280 nan 0.000 0.527 102 K N -1.363 118.761 120.400 -0.460 0.000 2.098 102 K HA -0.074 4.247 4.320 0.000 0.000 0.203 102 K C 1.118 177.170 176.600 -0.914 0.000 1.051 102 K CA 1.357 57.163 56.287 -0.801 0.000 0.957 102 K CB -0.147 31.766 32.500 -0.978 0.000 0.738 102 K HN 0.299 nan 8.250 nan 0.000 0.447 103 Y N -0.726 119.281 120.300 -0.488 0.000 2.458 103 Y HA 0.232 4.782 4.550 0.000 0.000 0.256 103 Y C 1.362 177.151 175.900 -0.184 0.000 1.159 103 Y CA 0.136 57.966 58.100 -0.450 0.000 1.261 103 Y CB 0.754 38.662 38.460 -0.920 0.000 1.119 103 Y HN 0.220 nan 8.280 nan 0.000 0.524 104 G N 0.012 108.757 108.800 -0.091 0.000 2.184 104 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 104 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 104 G C -0.113 174.910 174.900 0.206 0.000 0.975 104 G CA 0.627 45.754 45.100 0.045 0.000 0.642 104 G HN 0.550 nan 8.290 nan 0.000 0.536 105 Y N -1.310 119.061 120.300 0.118 0.000 2.615 105 Y HA 0.702 5.253 4.550 0.000 0.000 0.341 105 Y C -0.566 175.501 175.900 0.279 0.000 1.089 105 Y CA -1.790 56.409 58.100 0.165 0.000 1.049 105 Y CB 0.677 39.226 38.460 0.147 0.000 1.296 105 Y HN -0.031 nan 8.280 nan 0.000 0.470 106 D N 2.875 123.441 120.400 0.277 0.000 2.458 106 D HA 0.053 4.694 4.640 0.000 0.000 0.243 106 D C -0.170 176.126 176.300 -0.007 0.000 1.146 106 D CA 0.390 54.473 54.000 0.138 0.000 0.877 106 D CB 0.958 41.827 40.800 0.116 0.000 1.176 106 D HN 0.801 nan 8.370 nan 0.000 0.461 107 M N 3.473 122.916 119.600 -0.262 0.000 2.269 107 M HA 0.123 4.603 4.480 0.000 0.000 0.350 107 M C -2.338 173.672 176.300 -0.483 0.000 1.429 107 M CA -0.771 53.987 55.300 -0.902 0.000 1.063 107 M CB 0.619 32.609 32.600 -1.016 0.000 1.841 107 M HN 0.004 nan 8.290 nan 0.000 0.455 108 P HA 0.057 nan 4.420 nan 0.000 0.271 108 P C 0.205 177.310 177.300 -0.324 0.000 1.218 108 P CA -0.472 62.485 63.100 -0.239 0.000 0.780 108 P CB 0.750 32.356 31.700 -0.156 0.000 0.901 109 C N 2.852 122.016 119.300 -0.226 0.000 2.398 109 C HA -0.192 4.268 4.460 0.000 0.000 0.276 109 C C 2.269 177.000 174.990 -0.430 0.000 1.222 109 C CA 2.036 60.912 59.018 -0.237 0.000 1.746 109 C CB -1.588 26.137 27.740 -0.025 0.000 2.039 109 C HN 0.719 nan 8.230 nan 0.000 0.470 110 D N 0.418 120.456 120.400 -0.604 0.000 2.178 110 D HA -0.115 4.525 4.640 0.000 0.000 0.202 110 D C 2.086 178.035 176.300 -0.585 0.000 0.974 110 D CA 1.739 55.167 54.000 -0.952 0.000 0.841 110 D CB -0.754 39.376 40.800 -1.117 0.000 0.953 110 D HN 0.460 nan 8.370 nan 0.000 0.478 111 V N 1.033 120.663 119.914 -0.475 0.000 2.358 111 V HA -0.199 3.921 4.120 0.000 0.000 0.246 111 V C 2.636 178.426 176.094 -0.507 0.000 1.047 111 V CA 1.222 63.264 62.300 -0.430 0.000 1.035 111 V CB -0.670 30.899 31.823 -0.424 0.000 0.658 111 V HN 0.155 nan 8.190 nan 0.000 0.452 112 L N 1.165 122.037 121.223 -0.585 0.000 2.083 112 L HA -0.054 4.286 4.340 0.000 0.000 0.209 112 L C 2.404 178.811 176.870 -0.771 0.000 1.083 112 L CA 2.297 56.754 54.840 -0.639 0.000 0.752 112 L CB -1.017 40.623 42.059 -0.699 0.000 0.899 112 L HN 0.201 nan 8.230 nan 0.000 0.433 113 A N -0.244 122.079 122.820 -0.828 0.000 1.877 113 A HA -0.269 4.051 4.320 0.000 0.000 0.216 113 A C 2.470 179.579 177.584 -0.792 0.000 1.186 113 A CA 1.995 53.605 52.037 -0.712 0.000 0.620 113 A CB -0.699 18.112 19.000 -0.316 0.000 0.822 113 A HN 0.531 nan 8.150 nan 0.000 0.443 114 K N -0.679 119.125 120.400 -0.993 0.000 2.063 114 K HA -0.253 4.067 4.320 0.000 0.000 0.208 114 K C 2.281 178.573 176.600 -0.513 0.000 1.048 114 K CA 1.825 57.516 56.287 -0.994 0.000 0.928 114 K CB -0.157 31.980 32.500 -0.604 0.000 0.713 114 K HN 0.279 nan 8.250 nan 0.000 0.442 115 R N 0.564 120.820 120.500 -0.406 0.000 2.073 115 R HA -0.040 4.300 4.340 0.000 0.000 0.234 115 R C 2.123 178.282 176.300 -0.235 0.000 1.134 115 R CA 1.803 57.745 56.100 -0.264 0.000 0.952 115 R CB -0.371 29.796 30.300 -0.222 0.000 0.850 115 R HN 0.241 nan 8.270 nan 0.000 0.433 116 M N -0.049 119.393 119.600 -0.263 0.000 2.175 116 M HA 0.064 4.544 4.480 0.000 0.000 0.264 116 M C 2.205 178.422 176.300 -0.137 0.000 1.063 116 M CA 1.659 56.871 55.300 -0.147 0.000 1.119 116 M CB -1.175 31.396 32.600 -0.048 0.000 1.377 116 M HN 0.323 nan 8.290 nan 0.000 0.415 117 A N 0.784 123.487 122.820 -0.194 0.000 1.902 117 A HA -0.179 4.141 4.320 0.000 0.000 0.217 117 A C 2.032 179.533 177.584 -0.138 0.000 1.181 117 A CA 1.955 53.914 52.037 -0.131 0.000 0.623 117 A CB -1.108 17.782 19.000 -0.184 0.000 0.818 117 A HN 0.618 nan 8.150 nan 0.000 0.443 118 N N -0.529 118.066 118.700 -0.174 0.000 2.120 118 N HA -0.135 4.605 4.740 0.000 0.000 0.188 118 N C 1.500 176.880 175.510 -0.217 0.000 1.024 118 N CA 1.048 54.009 53.050 -0.149 0.000 0.852 118 N CB -0.185 38.225 38.487 -0.128 0.000 1.003 118 N HN 0.251 nan 8.380 nan 0.000 0.424 119 L N 1.034 122.103 121.223 -0.256 0.000 2.042 119 L HA -0.130 4.210 4.340 0.000 0.000 0.210 119 L C 2.313 178.666 176.870 -0.862 0.000 1.076 119 L CA 1.554 56.145 54.840 -0.414 0.000 0.749 119 L CB -0.963 40.949 42.059 -0.244 0.000 0.893 119 L HN 0.051 nan 8.230 nan 0.000 0.432 120 S N -1.279 114.089 115.700 -0.553 0.000 2.383 120 S HA -0.207 4.263 4.470 0.000 0.000 0.227 120 S C 1.855 176.238 174.600 -0.361 0.000 1.026 120 S CA 0.803 58.710 58.200 -0.488 0.000 0.981 120 S CB -0.220 62.905 63.200 -0.124 0.000 0.818 120 S HN 0.470 nan 8.310 nan 0.000 0.472 121 Q N 1.173 120.833 119.800 -0.232 0.000 2.152 121 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 121 Q C 1.997 177.907 176.000 -0.151 0.000 0.985 121 Q CA 1.427 57.158 55.803 -0.121 0.000 0.863 121 Q CB -0.438 28.260 28.738 -0.068 0.000 0.904 121 Q HN 0.565 nan 8.270 nan 0.000 0.422 122 I N 0.176 120.587 120.570 -0.266 0.000 2.226 122 I HA -0.293 3.877 4.170 0.000 0.000 0.245 122 I C 1.697 177.785 176.117 -0.048 0.000 1.100 122 I CA 1.055 62.250 61.300 -0.174 0.000 1.374 122 I CB -0.466 37.415 38.000 -0.199 0.000 1.057 122 I HN 0.170 nan 8.210 nan 0.000 0.413 123 Y N 0.110 120.374 120.300 -0.059 0.000 2.639 123 Y HA -0.112 4.439 4.550 0.000 0.000 0.297 123 Y C 2.632 178.491 175.900 -0.069 0.000 1.151 123 Y CA 0.519 58.567 58.100 -0.088 0.000 1.335 123 Y CB -1.705 36.699 38.460 -0.094 0.000 0.994 123 Y HN 0.095 nan 8.280 nan 0.000 0.548 124 T N -1.101 113.481 114.554 0.047 0.000 3.051 124 T HA -0.064 4.286 4.350 0.000 0.000 0.255 124 T C 1.799 176.468 174.700 -0.051 0.000 1.085 124 T CA 0.861 62.958 62.100 -0.006 0.000 1.109 124 T CB 0.191 69.050 68.868 -0.015 0.000 0.921 124 T HN 0.389 nan 8.240 nan 0.000 0.488 125 Q N -0.152 119.632 119.800 -0.026 0.000 2.423 125 Q HA 0.211 4.551 4.340 0.000 0.000 0.231 125 Q C 0.360 176.366 176.000 0.010 0.000 0.894 125 Q CA 0.015 55.799 55.803 -0.032 0.000 0.938 125 Q CB 0.646 29.377 28.738 -0.013 0.000 1.079 125 Q HN 0.210 nan 8.270 nan 0.000 0.552 126 R N -0.130 120.402 120.500 0.052 0.000 2.297 126 R HA 0.380 4.720 4.340 0.000 0.000 0.308 126 R C 0.405 176.760 176.300 0.091 0.000 1.029 126 R CA 0.305 56.470 56.100 0.108 0.000 0.929 126 R CB 1.371 31.780 30.300 0.182 0.000 1.046 126 R HN 0.170 nan 8.270 nan 0.000 0.461 127 A N 3.284 126.177 122.820 0.122 0.000 1.930 127 A HA -0.200 4.120 4.320 0.000 0.000 0.217 127 A C 1.755 179.410 177.584 0.118 0.000 1.175 127 A CA 1.115 53.211 52.037 0.098 0.000 0.627 127 A CB -0.541 18.512 19.000 0.089 0.000 0.815 127 A HN 0.912 nan 8.150 nan 0.000 0.443 128 Y N -2.299 118.003 120.300 0.004 0.000 2.561 128 Y HA 0.345 4.895 4.550 0.000 0.000 0.291 128 Y C 0.505 176.390 175.900 -0.025 0.000 1.141 128 Y CA -0.192 57.902 58.100 -0.010 0.000 1.303 128 Y CB -0.037 38.417 38.460 -0.011 0.000 1.015 128 Y HN 0.059 nan 8.280 nan 0.000 0.547 129 M N 3.360 122.640 119.600 -0.532 0.000 2.238 129 M HA 0.311 4.791 4.480 0.000 0.000 0.350 129 M C -0.271 175.871 176.300 -0.263 0.000 1.138 129 M CA -0.712 54.254 55.300 -0.556 0.000 1.040 129 M CB 1.598 33.885 32.600 -0.523 0.000 1.639 129 M HN 0.380 nan 8.290 nan 0.000 0.451 130 R N 3.033 123.370 120.500 -0.272 0.000 2.486 130 R HA 0.767 5.107 4.340 0.000 0.000 0.286 130 R C -2.767 173.443 176.300 -0.150 0.000 0.999 130 R CA -1.426 54.588 56.100 -0.143 0.000 0.993 130 R CB 0.098 30.334 30.300 -0.108 0.000 1.084 130 R HN 0.250 nan 8.270 nan 0.000 0.487 131 P HA 0.070 nan 4.420 nan 0.000 0.272 131 P C -0.769 176.524 177.300 -0.013 0.000 1.240 131 P CA -0.381 62.756 63.100 0.062 0.000 0.791 131 P CB 0.532 32.268 31.700 0.060 0.000 0.978 132 L N 0.919 122.156 121.223 0.023 0.000 2.292 132 L HA 0.381 4.721 4.340 0.000 0.000 0.284 132 L C 1.410 178.263 176.870 -0.029 0.000 1.065 132 L CA -0.406 54.422 54.840 -0.020 0.000 0.806 132 L CB 0.856 42.916 42.059 0.001 0.000 1.175 132 L HN 0.514 nan 8.230 nan 0.000 0.431 133 G N 3.673 112.459 108.800 -0.023 0.000 3.284 133 G HA2 0.383 4.343 3.960 0.000 0.000 0.251 133 G HA3 0.383 4.343 3.960 0.000 0.000 0.251 133 G C -0.151 174.734 174.900 -0.026 0.000 0.913 133 G CA -0.015 45.071 45.100 -0.024 0.000 1.947 133 G HN 0.403 nan 8.290 nan 0.000 0.635 134 V N -1.785 118.096 119.914 -0.055 0.000 3.049 134 V HA 0.705 4.826 4.120 0.000 0.000 0.309 134 V C -0.680 175.374 176.094 -0.067 0.000 1.148 134 V CA -1.563 60.716 62.300 -0.035 0.000 0.990 134 V CB 2.125 33.945 31.823 -0.005 0.000 1.039 134 V HN 0.095 nan 8.190 nan 0.000 0.430 135 I N 3.110 123.656 120.570 -0.039 0.000 2.406 135 I HA 0.522 4.692 4.170 0.000 0.000 0.290 135 I C -0.862 175.225 176.117 -0.049 0.000 0.999 135 I CA -0.614 60.668 61.300 -0.029 0.000 1.124 135 I CB 1.898 39.903 38.000 0.009 0.000 1.289 135 I HN 0.495 nan 8.210 nan 0.000 0.441 136 L N 5.912 127.090 121.223 -0.075 0.000 2.296 136 L HA 0.517 4.857 4.340 0.000 0.000 0.286 136 L C -0.371 176.313 176.870 -0.310 0.000 1.023 136 L CA -0.450 54.229 54.840 -0.268 0.000 0.812 136 L CB 1.610 43.448 42.059 -0.368 0.000 1.223 136 L HN 0.491 nan 8.230 nan 0.000 0.421 137 T N 2.972 117.304 114.554 -0.371 0.000 2.772 137 T HA 0.552 4.902 4.350 0.000 0.000 0.288 137 T C -0.506 173.997 174.700 -0.329 0.000 0.994 137 T CA -0.267 61.703 62.100 -0.217 0.000 0.951 137 T CB 0.330 69.126 68.868 -0.120 0.000 0.933 137 T HN 0.098 nan 8.240 nan 0.000 0.447 138 F N 2.732 122.714 119.950 0.053 0.000 2.422 138 F HA 0.681 5.208 4.527 0.000 0.000 0.333 138 F C 0.440 176.262 175.800 0.036 0.000 1.095 138 F CA -0.928 57.076 58.000 0.007 0.000 1.038 138 F CB 1.512 40.516 39.000 0.007 0.000 1.156 138 F HN 0.335 nan 8.300 nan 0.000 0.483 139 V N -0.212 119.780 119.914 0.129 0.000 3.049 139 V HA 0.977 5.097 4.120 0.000 0.000 0.309 139 V C -0.707 175.419 176.094 0.053 0.000 1.148 139 V CA -0.674 61.687 62.300 0.100 0.000 0.990 139 V CB 1.459 33.325 31.823 0.071 0.000 1.039 139 V HN 0.999 nan 8.190 nan 0.000 0.430 140 S N 1.151 116.909 115.700 0.098 0.000 2.663 140 S HA 0.644 5.114 4.470 0.000 0.000 0.264 140 S C -1.464 173.195 174.600 0.100 0.000 1.112 140 S CA -0.276 57.979 58.200 0.091 0.000 0.823 140 S CB 1.380 64.614 63.200 0.056 0.000 1.111 140 S HN 1.733 nan 8.310 nan 0.000 0.476 141 V N 2.019 121.989 119.914 0.092 0.000 2.250 141 V HA 0.404 4.524 4.120 0.000 0.000 0.268 141 V C -0.211 175.928 176.094 0.075 0.000 1.043 141 V CA -0.368 61.983 62.300 0.085 0.000 0.814 141 V CB 0.110 31.984 31.823 0.085 0.000 1.072 141 V HN 0.942 nan 8.190 nan 0.000 0.451 142 D N 2.661 123.105 120.400 0.073 0.000 2.472 142 D HA -0.021 4.619 4.640 0.000 0.000 0.237 142 D C 1.437 177.768 176.300 0.053 0.000 1.141 142 D CA 0.110 54.144 54.000 0.057 0.000 0.875 142 D CB 0.949 41.781 40.800 0.054 0.000 1.192 142 D HN 0.771 nan 8.370 nan 0.000 0.450 143 E N 3.707 123.936 120.200 0.049 0.000 2.482 143 E HA -0.103 4.247 4.350 0.000 0.000 0.200 143 E C 1.469 178.085 176.600 0.027 0.000 1.147 143 E CA 0.021 56.446 56.400 0.041 0.000 0.912 143 E CB -0.460 29.266 29.700 0.043 0.000 0.938 143 E HN 0.595 nan 8.360 nan 0.000 0.519 144 L N 0.640 121.888 121.223 0.040 0.000 2.612 144 L HA -0.364 3.976 4.340 0.000 0.000 0.217 144 L C 1.403 178.312 176.870 0.065 0.000 1.117 144 L CA 1.309 56.184 54.840 0.058 0.000 0.802 144 L CB -1.926 40.185 42.059 0.087 0.000 0.887 144 L HN 0.645 nan 8.230 nan 0.000 0.445 145 G N -1.389 107.447 108.800 0.061 0.000 2.642 145 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 145 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 145 G C -2.498 172.448 174.900 0.076 0.000 1.338 145 G CA -0.567 44.570 45.100 0.061 0.000 0.883 145 G HN 0.136 nan 8.290 nan 0.000 0.570 146 P HA 0.332 nan 4.420 nan 0.000 0.261 146 P C -0.349 177.007 177.300 0.093 0.000 1.173 146 P CA 0.771 63.915 63.100 0.074 0.000 0.760 146 P CB 0.682 32.412 31.700 0.051 0.000 0.783 147 S N 3.205 118.981 115.700 0.125 0.000 2.547 147 S HA 0.620 5.090 4.470 0.000 0.000 0.281 147 S C -0.703 174.000 174.600 0.173 0.000 1.118 147 S CA -0.539 57.776 58.200 0.191 0.000 0.947 147 S CB 1.068 64.488 63.200 0.367 0.000 1.053 147 S HN 0.201 nan 8.310 nan 0.000 0.482 148 I N 3.134 123.728 120.570 0.041 0.000 2.439 148 I HA 0.412 4.583 4.170 0.000 0.000 0.285 148 I C -1.565 174.510 176.117 -0.069 0.000 1.021 148 I CA -0.459 60.877 61.300 0.060 0.000 1.091 148 I CB 1.027 39.050 38.000 0.037 0.000 1.242 148 I HN 0.669 nan 8.210 nan 0.000 0.439 149 Y N 4.502 124.968 120.300 0.276 0.000 2.373 149 Y HA 0.455 5.005 4.550 0.000 0.000 0.336 149 Y C 0.023 176.166 175.900 0.405 0.000 0.979 149 Y CA -0.683 57.634 58.100 0.361 0.000 1.080 149 Y CB 2.532 41.176 38.460 0.306 0.000 1.190 149 Y HN 0.440 nan 8.280 nan 0.000 0.446 150 K N 1.992 122.724 120.400 0.553 0.000 2.324 150 K HA 0.705 5.025 4.320 0.000 0.000 0.253 150 K C -0.974 175.884 176.600 0.430 0.000 0.932 150 K CA -0.585 55.938 56.287 0.394 0.000 0.799 150 K CB 1.444 34.071 32.500 0.213 0.000 1.154 150 K HN 0.726 nan 8.250 nan 0.000 0.425 151 T N 0.022 114.771 114.554 0.325 0.000 2.863 151 T HA 0.509 4.859 4.350 0.000 0.000 0.285 151 T C -0.761 174.055 174.700 0.192 0.000 1.009 151 T CA -0.898 61.379 62.100 0.295 0.000 0.989 151 T CB 1.444 70.468 68.868 0.258 0.000 1.004 151 T HN 0.623 nan 8.240 nan 0.000 0.455 152 D N 1.157 121.676 120.400 0.198 0.000 2.467 152 D HA 0.507 5.147 4.640 0.000 0.000 0.245 152 D C -2.334 173.891 176.300 -0.125 0.000 1.038 152 D CA -2.465 51.538 54.000 0.005 0.000 1.038 152 D CB 0.441 41.327 40.800 0.143 0.000 1.278 152 D HN 0.211 nan 8.370 nan 0.000 0.564 153 P HA 0.066 nan 4.420 nan 0.000 0.236 153 P C 0.490 177.737 177.300 -0.088 0.000 1.172 153 P CA 0.978 63.908 63.100 -0.284 0.000 0.759 153 P CB 0.084 31.514 31.700 -0.450 0.000 0.843 154 A N -1.000 121.844 122.820 0.039 0.000 2.308 154 A HA 0.499 4.820 4.320 0.000 0.000 0.217 154 A C 1.607 179.291 177.584 0.167 0.000 1.216 154 A CA 0.571 52.729 52.037 0.201 0.000 0.864 154 A CB -0.857 18.380 19.000 0.394 0.000 0.902 154 A HN 0.212 nan 8.150 nan 0.000 0.499 155 G N -1.796 107.087 108.800 0.137 0.000 2.136 155 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 155 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 155 G C -0.053 174.981 174.900 0.224 0.000 0.989 155 G CA 0.405 45.572 45.100 0.111 0.000 0.682 155 G HN 0.932 nan 8.290 nan 0.000 0.522 156 Y N 0.588 120.994 120.300 0.177 0.000 2.352 156 Y HA 0.696 5.247 4.550 0.000 0.000 0.326 156 Y C -0.047 176.048 175.900 0.324 0.000 1.166 156 Y CA -1.004 57.229 58.100 0.222 0.000 1.182 156 Y CB 1.051 39.628 38.460 0.195 0.000 1.216 156 Y HN 0.830 nan 8.280 nan 0.000 0.474 157 Y N 3.629 123.495 120.300 -0.723 0.000 2.604 157 Y HA 0.686 5.237 4.550 0.000 0.000 0.331 157 Y C -2.374 173.180 175.900 -0.577 0.000 1.158 157 Y CA -1.443 56.415 58.100 -0.405 0.000 1.056 157 Y CB 0.749 39.168 38.460 -0.068 0.000 1.330 157 Y HN 0.723 nan 8.280 nan 0.000 0.457 158 V N 1.469 121.091 119.914 -0.487 0.000 3.242 158 V HA 0.880 5.000 4.120 0.000 0.000 0.298 158 V C -0.469 175.385 176.094 -0.401 0.000 1.352 158 V CA -0.186 61.751 62.300 -0.604 0.000 1.052 158 V CB 2.161 33.617 31.823 -0.612 0.000 1.101 158 V HN 1.512 nan 8.190 nan 0.000 0.446 159 G N 1.752 110.233 108.800 -0.532 0.000 2.420 159 G HA2 0.621 4.581 3.960 0.000 0.000 0.284 159 G HA3 0.621 4.581 3.960 0.000 0.000 0.284 159 G C -1.724 172.790 174.900 -0.643 0.000 1.177 159 G CA -0.125 44.453 45.100 -0.869 0.000 0.841 159 G HN 0.613 nan 8.290 nan 0.000 0.527 160 Y N -0.533 119.552 120.300 -0.358 0.000 2.570 160 Y HA 0.384 4.934 4.550 0.000 0.000 0.345 160 Y C 1.313 177.132 175.900 -0.136 0.000 1.014 160 Y CA -1.002 56.997 58.100 -0.169 0.000 1.063 160 Y CB 2.643 41.045 38.460 -0.097 0.000 1.272 160 Y HN 0.506 nan 8.280 nan 0.000 0.477 161 K N 1.254 121.711 120.400 0.095 0.000 2.116 161 K HA 0.428 4.748 4.320 0.000 0.000 0.203 161 K C 0.010 176.637 176.600 0.044 0.000 1.052 161 K CA 1.060 57.371 56.287 0.040 0.000 0.952 161 K CB 0.301 32.823 32.500 0.037 0.000 0.729 161 K HN 0.615 nan 8.250 nan 0.000 0.446 162 A N -0.080 122.790 122.820 0.083 0.000 2.586 162 A HA 0.571 4.891 4.320 0.000 0.000 0.291 162 A C -1.119 176.465 177.584 -0.001 0.000 1.062 162 A CA -0.570 51.486 52.037 0.030 0.000 0.666 162 A CB 1.834 20.845 19.000 0.019 0.000 1.281 162 A HN -0.068 nan 8.150 nan 0.000 0.421 163 T N -1.264 113.228 114.554 -0.103 0.000 2.786 163 T HA 0.793 5.143 4.350 0.000 0.000 0.316 163 T C -1.518 173.089 174.700 -0.156 0.000 1.503 163 T CA 0.455 62.410 62.100 -0.241 0.000 1.019 163 T CB 1.417 69.839 68.868 -0.742 0.000 1.415 163 T HN 2.441 nan 8.240 nan 0.000 0.496 164 A N 1.398 124.134 122.820 -0.141 0.000 2.539 164 A HA 0.887 5.207 4.320 0.000 0.000 0.296 164 A C -0.852 176.691 177.584 -0.069 0.000 1.073 164 A CA -0.598 51.394 52.037 -0.076 0.000 0.700 164 A CB 2.053 21.038 19.000 -0.025 0.000 1.296 164 A HN 0.822 nan 8.150 nan 0.000 0.405 165 T N -0.114 114.413 114.554 -0.046 0.000 2.956 165 T HA 0.824 5.174 4.350 0.000 0.000 0.312 165 T C -0.047 174.644 174.700 -0.015 0.000 1.151 165 T CA 0.192 62.278 62.100 -0.023 0.000 1.024 165 T CB 1.726 70.576 68.868 -0.030 0.000 1.140 165 T HN 2.485 nan 8.240 nan 0.000 0.473 166 G N 2.642 111.445 108.800 0.005 0.000 2.334 166 G HA2 0.165 4.125 3.960 0.000 0.000 0.315 166 G HA3 0.165 4.125 3.960 0.000 0.000 0.315 166 G C -2.692 172.217 174.900 0.014 0.000 1.284 166 G CA -0.692 44.407 45.100 -0.001 0.000 0.985 166 G HN 0.480 nan 8.290 nan 0.000 0.504 167 P HA 0.011 nan 4.420 nan 0.000 0.216 167 P C 1.002 178.313 177.300 0.018 0.000 1.150 167 P CA 1.499 64.609 63.100 0.016 0.000 0.837 167 P CB 0.079 31.785 31.700 0.009 0.000 0.786 168 K N -0.305 120.106 120.400 0.017 0.000 2.814 168 K HA 0.095 4.415 4.320 0.000 0.000 0.213 168 K C 1.458 178.071 176.600 0.022 0.000 1.113 168 K CA -0.197 56.102 56.287 0.021 0.000 1.145 168 K CB 0.134 32.648 32.500 0.023 0.000 0.948 168 K HN 0.085 nan 8.250 nan 0.000 0.464 169 Q N 1.548 121.361 119.800 0.021 0.000 2.077 169 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 169 Q C 1.814 177.828 176.000 0.023 0.000 0.989 169 Q CA 1.962 57.777 55.803 0.019 0.000 0.853 169 Q CB 0.229 28.981 28.738 0.023 0.000 0.907 169 Q HN 0.341 nan 8.270 nan 0.000 0.418 170 Q N 0.552 120.367 119.800 0.025 0.000 2.135 170 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 170 Q C 1.701 177.719 176.000 0.030 0.000 0.981 170 Q CA 2.181 58.000 55.803 0.027 0.000 0.856 170 Q CB -0.067 28.685 28.738 0.022 0.000 0.902 170 Q HN 0.409 nan 8.270 nan 0.000 0.425 171 E N -0.161 120.056 120.200 0.028 0.000 2.051 171 E HA -0.131 4.219 4.350 0.000 0.000 0.192 171 E C 1.892 178.516 176.600 0.040 0.000 0.991 171 E CA 1.606 58.025 56.400 0.030 0.000 0.799 171 E CB -0.250 29.466 29.700 0.026 0.000 0.748 171 E HN 0.483 nan 8.360 nan 0.000 0.449 172 I N 0.414 121.008 120.570 0.040 0.000 2.315 172 I HA -0.232 3.938 4.170 0.000 0.000 0.248 172 I C 2.051 178.198 176.117 0.050 0.000 1.117 172 I CA 1.155 62.484 61.300 0.048 0.000 1.404 172 I CB -0.516 37.508 38.000 0.039 0.000 1.071 172 I HN 0.096 nan 8.210 nan 0.000 0.419 173 T N 0.479 115.058 114.554 0.042 0.000 2.674 173 T HA -0.175 4.175 4.350 0.000 0.000 0.265 173 T C 2.071 176.808 174.700 0.061 0.000 1.039 173 T CA 2.332 64.461 62.100 0.047 0.000 1.150 173 T CB -0.564 68.331 68.868 0.044 0.000 0.864 173 T HN 0.564 nan 8.240 nan 0.000 0.427 174 T N 1.619 116.207 114.554 0.056 0.000 2.720 174 T HA -0.192 4.158 4.350 0.000 0.000 0.268 174 T C 1.920 176.666 174.700 0.077 0.000 1.037 174 T CA 1.423 63.559 62.100 0.059 0.000 1.144 174 T CB -0.614 68.281 68.868 0.046 0.000 0.864 174 T HN 0.292 nan 8.240 nan 0.000 0.444 175 N N 1.792 120.541 118.700 0.083 0.000 2.036 175 N HA -0.097 4.643 4.740 0.000 0.000 0.195 175 N C 1.987 177.590 175.510 0.154 0.000 1.037 175 N CA 1.735 54.856 53.050 0.118 0.000 0.855 175 N CB -0.484 38.074 38.487 0.118 0.000 1.033 175 N HN 0.494 nan 8.380 nan 0.000 0.423 176 L N 1.006 122.300 121.223 0.119 0.000 2.046 176 L HA -0.129 4.211 4.340 0.000 0.000 0.208 176 L C 2.485 179.442 176.870 0.144 0.000 1.077 176 L CA 1.196 56.104 54.840 0.113 0.000 0.747 176 L CB -0.519 41.585 42.059 0.075 0.000 0.896 176 L HN 0.233 nan 8.230 nan 0.000 0.432 177 E N 0.384 120.650 120.200 0.111 0.000 2.049 177 E HA -0.266 4.084 4.350 0.000 0.000 0.198 177 E C 1.922 178.585 176.600 0.104 0.000 1.007 177 E CA 1.899 58.357 56.400 0.097 0.000 0.809 177 E CB -0.280 29.465 29.700 0.074 0.000 0.749 177 E HN 0.580 nan 8.360 nan 0.000 0.450 178 N N -0.135 118.631 118.700 0.111 0.000 2.069 178 N HA -0.160 4.580 4.740 0.000 0.000 0.191 178 N C 1.281 176.864 175.510 0.121 0.000 1.031 178 N CA 0.377 53.488 53.050 0.102 0.000 0.852 178 N CB -0.259 38.290 38.487 0.103 0.000 1.018 178 N HN 0.209 nan 8.380 nan 0.000 0.423 187 E N 2.318 122.181 120.200 -0.562 0.000 2.058 187 E HA -0.157 4.193 4.350 0.000 0.000 0.194 187 E C 1.990 178.532 176.600 -0.096 0.000 0.997 187 E CA 2.149 58.272 56.400 -0.461 0.000 0.801 187 E CB -0.141 29.152 29.700 -0.678 0.000 0.746 187 E HN -0.088 nan 8.360 nan 0.000 0.450 188 K N 0.218 120.568 120.400 -0.083 0.000 2.148 188 K HA -0.039 4.281 4.320 0.000 0.000 0.204 188 K C 2.073 178.736 176.600 0.104 0.000 1.050 188 K CA 0.620 56.916 56.287 0.016 0.000 0.942 188 K CB -0.394 32.109 32.500 0.005 0.000 0.724 188 K HN 0.092 nan 8.250 nan 0.000 0.446 189 V N 0.734 120.715 119.914 0.111 0.000 2.548 189 V HA -0.142 3.979 4.120 0.000 0.000 0.249 189 V C 2.383 178.596 176.094 0.199 0.000 1.055 189 V CA 0.961 63.341 62.300 0.134 0.000 1.065 189 V CB -0.216 31.665 31.823 0.097 0.000 0.681 189 V HN -0.063 nan 8.190 nan 0.000 0.462 190 V N 0.038 120.077 119.914 0.207 0.000 2.343 190 V HA -0.257 3.863 4.120 0.000 0.000 0.247 190 V C 2.384 178.576 176.094 0.164 0.000 1.051 190 V CA 2.003 64.420 62.300 0.196 0.000 1.036 190 V CB -0.605 31.369 31.823 0.252 0.000 0.654 190 V HN 0.606 nan 8.190 nan 0.000 0.451 191 E N -0.578 119.711 120.200 0.148 0.000 2.110 191 E HA -0.226 4.124 4.350 0.000 0.000 0.193 191 E C 1.997 178.692 176.600 0.159 0.000 0.988 191 E CA 1.471 57.944 56.400 0.121 0.000 0.804 191 E CB -0.224 29.528 29.700 0.086 0.000 0.745 191 E HN 0.644 nan 8.360 nan 0.000 0.458 192 F N 1.501 121.493 119.950 0.070 0.000 2.102 192 F HA -0.162 4.365 4.527 0.000 0.000 0.298 192 F C 2.142 178.024 175.800 0.137 0.000 1.105 192 F CA 1.428 59.493 58.000 0.107 0.000 1.239 192 F CB -0.405 38.612 39.000 0.029 0.000 0.991 192 F HN -0.050 nan 8.300 nan 0.000 0.474 193 A N 1.043 124.078 122.820 0.359 0.000 1.865 193 A HA -0.167 4.153 4.320 0.000 0.000 0.217 193 A C 2.328 179.965 177.584 0.088 0.000 1.191 193 A CA 2.154 54.322 52.037 0.219 0.000 0.623 193 A CB -1.312 17.793 19.000 0.176 0.000 0.826 193 A HN 0.509 nan 8.150 nan 0.000 0.444 194 I N -0.648 119.967 120.570 0.075 0.000 2.315 194 I HA -0.206 3.964 4.170 0.000 0.000 0.248 194 I C 2.581 178.742 176.117 0.073 0.000 1.117 194 I CA 1.577 62.913 61.300 0.061 0.000 1.404 194 I CB -0.742 37.293 38.000 0.059 0.000 1.071 194 I HN 0.262 nan 8.210 nan 0.000 0.419 195 T N -0.421 114.135 114.554 0.003 0.000 2.622 195 T HA -0.223 4.127 4.350 0.000 0.000 0.266 195 T C 1.846 176.437 174.700 -0.181 0.000 1.047 195 T CA 1.461 63.502 62.100 -0.099 0.000 1.159 195 T CB -0.461 68.298 68.868 -0.183 0.000 0.863 195 T HN 0.398 nan 8.240 nan 0.000 0.422 196 H N -0.012 118.895 119.070 -0.272 0.000 2.491 196 H HA 0.038 4.594 4.556 0.000 0.000 0.290 196 H C 2.267 177.551 175.328 -0.073 0.000 1.050 196 H CA 1.370 57.278 56.048 -0.233 0.000 1.309 196 H CB -0.183 29.339 29.762 -0.399 0.000 1.392 196 H HN 0.303 nan 8.280 nan 0.000 0.554 197 M N 0.707 120.364 119.600 0.094 0.000 2.132 197 M HA -0.083 4.397 4.480 0.000 0.000 0.263 197 M C 2.010 178.427 176.300 0.195 0.000 1.065 197 M CA 1.387 56.778 55.300 0.151 0.000 1.122 197 M CB -0.218 32.477 32.600 0.159 0.000 1.365 197 M HN 0.074 nan 8.290 nan 0.000 0.411 198 I N 0.316 120.996 120.570 0.183 0.000 2.179 198 I HA -0.301 3.869 4.170 0.000 0.000 0.242 198 I C 1.800 177.888 176.117 -0.047 0.000 1.088 198 I CA 1.348 62.669 61.300 0.035 0.000 1.357 198 I CB -0.882 37.114 38.000 -0.007 0.000 1.051 198 I HN 0.296 nan 8.210 nan 0.000 0.409 199 D N 1.322 121.680 120.400 -0.069 0.000 2.092 199 D HA -0.194 4.446 4.640 0.000 0.000 0.193 199 D C 2.247 178.523 176.300 -0.040 0.000 0.994 199 D CA 1.826 55.773 54.000 -0.088 0.000 0.828 199 D CB -0.377 40.327 40.800 -0.160 0.000 0.963 199 D HN 0.356 nan 8.370 nan 0.000 0.450 200 A N 0.331 123.149 122.820 -0.003 0.000 1.933 200 A HA -0.084 4.236 4.320 0.000 0.000 0.218 200 A C 2.297 179.889 177.584 0.015 0.000 1.175 200 A CA 0.955 53.004 52.037 0.021 0.000 0.628 200 A CB -0.569 18.461 19.000 0.050 0.000 0.814 200 A HN 0.235 nan 8.150 nan 0.000 0.444 201 L N -1.508 119.726 121.223 0.018 0.000 2.529 201 L HA 0.191 4.531 4.340 0.000 0.000 0.223 201 L C 1.546 178.390 176.870 -0.044 0.000 1.113 201 L CA 0.474 55.318 54.840 0.006 0.000 0.861 201 L CB -0.359 41.730 42.059 0.051 0.000 1.012 201 L HN 0.568 nan 8.230 nan 0.000 0.461 202 G N 1.439 110.199 108.800 -0.066 0.000 2.272 202 G HA2 -0.237 3.723 3.960 0.000 0.000 0.280 202 G HA3 -0.237 3.723 3.960 0.000 0.000 0.280 202 G C 0.038 174.852 174.900 -0.144 0.000 1.067 202 G CA 0.513 45.559 45.100 -0.090 0.000 0.902 202 G HN 0.309 nan 8.290 nan 0.000 0.500 203 T N -0.784 113.627 114.554 -0.238 0.000 2.916 203 T HA 0.542 4.892 4.350 0.000 0.000 0.305 203 T C -0.507 173.810 174.700 -0.639 0.000 1.119 203 T CA -0.614 61.253 62.100 -0.388 0.000 1.008 203 T CB 2.378 70.999 68.868 -0.412 0.000 1.129 203 T HN 0.287 nan 8.240 nan 0.000 0.480 204 E N 0.918 120.806 120.200 -0.520 0.000 2.283 204 E HA 0.691 5.041 4.350 0.000 0.000 0.271 204 E C -1.359 174.880 176.600 -0.600 0.000 1.031 204 E CA -0.339 55.794 56.400 -0.445 0.000 0.868 204 E CB 0.626 30.206 29.700 -0.200 0.000 1.094 204 E HN 0.441 nan 8.360 nan 0.000 0.401 205 F N 0.568 120.510 119.950 -0.013 0.000 2.577 205 F HA 0.451 4.978 4.527 0.000 0.000 0.318 205 F C 0.287 176.085 175.800 -0.004 0.000 1.065 205 F CA -0.942 57.053 58.000 -0.008 0.000 0.929 205 F CB 1.983 40.980 39.000 -0.006 0.000 1.237 205 F HN 0.423 nan 8.300 nan 0.000 0.468 206 S N 0.494 116.325 115.700 0.218 0.000 2.704 206 S HA 0.329 4.799 4.470 0.000 0.000 0.305 206 S C 0.676 175.336 174.600 0.100 0.000 1.107 206 S CA -0.801 57.468 58.200 0.116 0.000 0.993 206 S CB 1.722 64.968 63.200 0.077 0.000 1.110 206 S HN 0.808 nan 8.310 nan 0.000 0.534 207 K N 0.846 121.284 120.400 0.063 0.000 2.362 207 K HA -0.107 4.214 4.320 0.000 0.000 0.202 207 K C 0.435 177.053 176.600 0.029 0.000 1.045 207 K CA 1.483 57.795 56.287 0.042 0.000 0.936 207 K CB -0.591 31.930 32.500 0.034 0.000 0.747 207 K HN 0.494 nan 8.250 nan 0.000 0.467 208 N N 0.860 119.583 118.700 0.037 0.000 2.236 208 N HA -0.001 4.739 4.740 0.000 0.000 0.196 208 N C -0.039 175.489 175.510 0.029 0.000 1.114 208 N CA 0.328 53.394 53.050 0.027 0.000 0.859 208 N CB 0.643 39.148 38.487 0.029 0.000 0.982 208 N HN 0.270 nan 8.380 nan 0.000 0.493 209 D N 0.172 120.600 120.400 0.046 0.000 2.360 209 D HA 0.188 4.828 4.640 0.000 0.000 0.210 209 D C 0.633 176.877 176.300 -0.093 0.000 1.047 209 D CA 0.308 54.344 54.000 0.060 0.000 0.854 209 D CB 1.236 42.194 40.800 0.264 0.000 0.936 209 D HN 0.192 nan 8.370 nan 0.000 0.514 210 L N -0.140 121.003 121.223 -0.134 0.000 2.283 210 L HA 0.531 4.871 4.340 0.000 0.000 0.259 210 L C -0.314 176.487 176.870 -0.114 0.000 1.027 210 L CA -0.909 53.803 54.840 -0.215 0.000 0.828 210 L CB 2.503 44.384 42.059 -0.296 0.000 1.380 210 L HN -0.285 nan 8.230 nan 0.000 0.425 211 E N 0.287 120.417 120.200 -0.116 0.000 2.290 211 E HA 0.618 4.968 4.350 0.000 0.000 0.274 211 E C -1.974 174.577 176.600 -0.081 0.000 0.889 211 E CA -0.495 55.859 56.400 -0.076 0.000 0.760 211 E CB 2.509 32.175 29.700 -0.056 0.000 1.206 211 E HN 0.284 nan 8.360 nan 0.000 0.419 212 V N 2.431 122.300 119.914 -0.075 0.000 2.789 212 V HA 0.856 4.976 4.120 0.000 0.000 0.311 212 V C 0.133 176.133 176.094 -0.156 0.000 1.073 212 V CA -0.526 61.722 62.300 -0.087 0.000 0.921 212 V CB 1.989 33.781 31.823 -0.052 0.000 1.009 212 V HN 0.740 nan 8.190 nan 0.000 0.426 213 G N 1.871 110.562 108.800 -0.182 0.000 2.591 213 G HA2 0.716 4.676 3.960 0.000 0.000 0.306 213 G HA3 0.716 4.676 3.960 0.000 0.000 0.306 213 G C -1.667 172.944 174.900 -0.481 0.000 1.334 213 G CA -0.600 44.277 45.100 -0.371 0.000 0.981 213 G HN 0.600 nan 8.290 nan 0.000 0.491 214 V N 0.289 119.570 119.914 -1.054 0.000 2.709 214 V HA 0.817 4.937 4.120 0.000 0.000 0.308 214 V C -0.019 175.535 176.094 -0.899 0.000 1.062 214 V CA -0.877 60.836 62.300 -0.980 0.000 0.901 214 V CB 1.778 32.680 31.823 -1.535 0.000 1.003 214 V HN 1.239 nan 8.190 nan 0.000 0.425 215 A N 2.732 125.390 122.820 -0.270 0.000 2.319 215 A HA 0.901 5.221 4.320 0.000 0.000 0.310 215 A C 0.002 177.591 177.584 0.008 0.000 1.152 215 A CA -0.193 51.852 52.037 0.015 0.000 0.783 215 A CB 1.323 20.450 19.000 0.212 0.000 1.184 215 A HN 1.032 nan 8.150 nan 0.000 0.474 216 T N -0.754 113.842 114.554 0.070 0.000 2.883 216 T HA 0.637 4.987 4.350 0.000 0.000 0.284 216 T C -0.070 174.699 174.700 0.116 0.000 1.041 216 T CA -0.917 61.249 62.100 0.109 0.000 1.007 216 T CB 0.801 69.761 68.868 0.154 0.000 1.220 216 T HN 0.517 nan 8.240 nan 0.000 0.552 217 K N 1.787 122.251 120.400 0.106 0.000 2.437 217 K HA 0.143 4.463 4.320 0.000 0.000 0.277 217 K C 0.005 176.661 176.600 0.093 0.000 1.073 217 K CA 0.857 57.199 56.287 0.091 0.000 1.105 217 K CB -1.237 31.311 32.500 0.081 0.000 0.881 217 K HN 0.718 nan 8.250 nan 0.000 0.475 221 F N 6.224 126.244 119.950 0.116 0.000 2.507 221 F HA 0.744 5.271 4.527 0.000 0.000 0.325 221 F C -1.553 174.294 175.800 0.080 0.000 1.116 221 F CA -0.530 57.471 58.000 0.001 0.000 0.930 221 F CB 0.909 39.892 39.000 -0.029 0.000 1.146 221 F HN 0.433 nan 8.300 nan 0.000 0.447 222 F N 1.859 121.195 119.950 -1.023 0.000 2.662 222 F HA 0.774 5.301 4.527 0.000 0.000 0.312 222 F C -0.926 174.356 175.800 -0.865 0.000 1.113 222 F CA -0.950 56.603 58.000 -0.745 0.000 0.951 222 F CB 1.202 39.943 39.000 -0.432 0.000 1.344 222 F HN 0.534 nan 8.300 nan 0.000 0.462 223 T N 0.128 114.461 114.554 -0.367 0.000 2.925 223 T HA 0.726 5.076 4.350 0.000 0.000 0.285 223 T C -0.521 174.128 174.700 -0.085 0.000 1.021 223 T CA -0.832 61.087 62.100 -0.302 0.000 1.042 223 T CB 1.501 70.272 68.868 -0.162 0.000 1.037 223 T HN 0.774 nan 8.240 nan 0.000 0.481 224 L N 2.263 123.439 121.223 -0.077 0.000 2.421 224 L HA 0.531 4.871 4.340 0.000 0.000 0.263 224 L C 1.069 177.952 176.870 0.022 0.000 1.122 224 L CA -0.970 53.889 54.840 0.032 0.000 0.804 224 L CB 1.424 43.522 42.059 0.065 0.000 1.150 224 L HN 0.992 nan 8.230 nan 0.000 0.457 225 S N 0.300 116.027 115.700 0.046 0.000 2.687 225 S HA 0.469 4.939 4.470 0.000 0.000 0.283 225 S C 0.934 175.552 174.600 0.030 0.000 1.170 225 S CA -0.209 58.007 58.200 0.028 0.000 1.008 225 S CB 1.682 64.900 63.200 0.030 0.000 1.026 225 S HN 0.697 nan 8.310 nan 0.000 0.541 226 A N 1.068 123.899 122.820 0.019 0.000 1.927 226 A HA -0.166 4.154 4.320 0.000 0.000 0.220 226 A C 2.097 179.700 177.584 0.030 0.000 1.185 226 A CA 1.872 53.921 52.037 0.021 0.000 0.639 226 A CB -1.012 17.998 19.000 0.016 0.000 0.820 226 A HN 0.848 nan 8.150 nan 0.000 0.451 227 E N 0.163 120.382 120.200 0.032 0.000 2.072 227 E HA -0.143 4.207 4.350 0.000 0.000 0.191 227 E C 1.801 178.432 176.600 0.052 0.000 0.985 227 E CA 1.293 57.715 56.400 0.036 0.000 0.801 227 E CB -0.782 28.936 29.700 0.031 0.000 0.750 227 E HN 0.822 nan 8.360 nan 0.000 0.452 228 N N 0.685 119.427 118.700 0.070 0.000 2.149 228 N HA -0.129 4.611 4.740 0.000 0.000 0.188 228 N C 2.014 177.588 175.510 0.106 0.000 1.019 228 N CA 0.920 54.037 53.050 0.112 0.000 0.857 228 N CB -0.103 38.482 38.487 0.164 0.000 0.997 228 N HN 0.129 nan 8.380 nan 0.000 0.426 229 I N 0.912 121.530 120.570 0.080 0.000 2.202 229 I HA -0.203 3.967 4.170 0.000 0.000 0.242 229 I C 2.562 178.711 176.117 0.054 0.000 1.091 229 I CA 1.108 62.447 61.300 0.065 0.000 1.368 229 I CB -0.548 37.474 38.000 0.036 0.000 1.058 229 I HN 0.148 nan 8.210 nan 0.000 0.410 230 E N 1.837 122.064 120.200 0.046 0.000 2.065 230 E HA -0.321 4.029 4.350 0.000 0.000 0.201 230 E C 2.023 178.645 176.600 0.036 0.000 1.016 230 E CA 2.143 58.566 56.400 0.039 0.000 0.818 230 E CB -0.340 29.379 29.700 0.033 0.000 0.749 230 E HN 0.487 nan 8.360 nan 0.000 0.453 231 E N -0.647 119.575 120.200 0.036 0.000 2.160 231 E HA -0.279 4.072 4.350 0.000 0.000 0.195 231 E C 2.126 178.739 176.600 0.023 0.000 0.991 231 E CA 1.133 57.548 56.400 0.026 0.000 0.810 231 E CB -0.083 29.633 29.700 0.026 0.000 0.742 231 E HN 0.046 nan 8.360 nan 0.000 0.466 232 R N -0.259 120.264 120.500 0.039 0.000 2.093 232 R HA -0.009 4.331 4.340 0.000 0.000 0.224 232 R C 2.167 178.491 176.300 0.039 0.000 1.101 232 R CA 0.646 56.770 56.100 0.039 0.000 0.979 232 R CB -0.336 30.006 30.300 0.070 0.000 0.877 232 R HN 0.191 nan 8.270 nan 0.000 0.441 233 L N -0.430 120.821 121.223 0.045 0.000 2.056 233 L HA -0.083 4.257 4.340 0.000 0.000 0.207 233 L C 2.095 178.986 176.870 0.034 0.000 1.078 233 L CA 1.332 56.202 54.840 0.050 0.000 0.749 233 L CB -0.653 41.442 42.059 0.060 0.000 0.901 233 L HN -0.004 nan 8.230 nan 0.000 0.433 234 V N -0.384 119.546 119.914 0.026 0.000 2.343 234 V HA -0.309 3.811 4.120 0.000 0.000 0.247 234 V C 2.696 178.797 176.094 0.012 0.000 1.051 234 V CA 1.566 63.876 62.300 0.017 0.000 1.036 234 V CB -1.113 30.718 31.823 0.013 0.000 0.654 234 V HN 0.507 nan 8.190 nan 0.000 0.451 235 A N 1.025 123.851 122.820 0.011 0.000 1.877 235 A HA -0.202 4.118 4.320 0.000 0.000 0.216 235 A C 2.089 179.679 177.584 0.009 0.000 1.186 235 A CA 2.178 54.218 52.037 0.005 0.000 0.620 235 A CB -0.630 18.370 19.000 -0.001 0.000 0.822 235 A HN 0.703 nan 8.150 nan 0.000 0.443 236 I N -1.952 118.628 120.570 0.017 0.000 2.614 236 I HA 0.039 4.209 4.170 0.000 0.000 0.258 236 I C 2.217 178.337 176.117 0.005 0.000 1.189 236 I CA 1.313 62.621 61.300 0.014 0.000 1.462 236 I CB -0.786 37.226 38.000 0.021 0.000 1.092 236 I HN 0.135 nan 8.210 nan 0.000 0.442 237 A N 0.782 123.606 122.820 0.007 0.000 1.969 237 A HA -0.051 4.269 4.320 0.000 0.000 0.218 237 A C 1.717 179.300 177.584 -0.002 0.000 1.169 237 A CA 1.048 53.086 52.037 0.002 0.000 0.635 237 A CB -0.717 18.286 19.000 0.005 0.000 0.810 237 A HN 0.635 nan 8.150 nan 0.000 0.445 238 E N -0.621 119.580 120.200 0.000 0.000 2.368 238 E HA 0.188 4.538 4.350 0.000 0.000 0.283 238 E C 0.368 176.968 176.600 -0.000 0.000 1.476 238 E CA -0.112 56.288 56.400 -0.001 0.000 1.786 238 E CB 0.131 29.830 29.700 -0.000 0.000 1.518 238 E HN 0.686 nan 8.360 nan 0.000 0.456 239 Q N -0.111 119.687 119.800 -0.002 0.000 1.812 239 Q HA 0.030 4.370 4.340 0.000 0.000 0.196 239 Q C -0.338 175.657 176.000 -0.008 0.000 0.679 239 Q CA 0.011 55.813 55.803 -0.002 0.000 0.793 239 Q CB 0.852 29.591 28.738 0.002 0.000 1.215 239 Q HN 0.181 nan 8.270 nan 0.000 0.412 240 D N 0.000 120.392 120.400 -0.013 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 -0.019 0.000 0.868 240 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683