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 3pgj_1_A DATA FIRST_RESID 5 DATA SEQUENCE IDQYAVFGNP INHSKSPFIH TLFARQTQQS MIYTAQCVPV DGFTEAAKHF DATA SEQUENCE FAQGGRGCNV TVPFKEEAYR FADRLTERAR LAGAVNTLKK LDDGEILGDN DATA SEQUENCE TDGEGLVQDL LAQQVLLKGA TILLIGAGGA ARGVLKPLLD QQPASITVTN DATA SEQUENCE RTFAKAEQLA ELVAAYGEVK AQAFEQLKQS YDVIINSTSA SLDGELPAID DATA SEQUENCE PVIFSSRSVC YDMMYGKGYT VFNQWARQHG CAQAIDGLGM LVGQAAESFM DATA SEQUENCE LWRGLRPGTK QILRELRKNL EG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.109 176.117 -0.013 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 38.005 38.000 0.008 0.000 1.214 6 D N 5.555 125.963 120.400 0.014 0.000 2.345 6 D HA 0.263 4.907 4.640 0.006 0.000 0.247 6 D C -0.095 176.146 176.300 -0.099 0.000 1.108 6 D CA -0.049 53.910 54.000 -0.068 0.000 0.894 6 D CB 1.186 41.998 40.800 0.021 0.000 1.203 6 D HN 0.270 nan 8.370 nan 0.000 0.430 7 Q N 1.519 121.118 119.800 -0.335 0.000 2.293 7 Q HA 0.410 4.754 4.340 0.006 0.000 0.261 7 Q C -0.880 174.807 176.000 -0.522 0.000 0.960 7 Q CA -0.487 55.144 55.803 -0.286 0.000 0.882 7 Q CB 1.421 29.989 28.738 -0.284 0.000 1.275 7 Q HN 0.416 nan 8.270 nan 0.000 0.445 8 Y N -0.293 119.898 120.300 -0.181 0.000 2.581 8 Y HA 0.798 5.352 4.550 0.006 0.000 0.345 8 Y C -0.113 175.384 175.900 -0.670 0.000 1.036 8 Y CA -0.893 56.974 58.100 -0.390 0.000 1.042 8 Y CB 2.308 40.406 38.460 -0.604 0.000 1.289 8 Y HN 0.699 nan 8.280 nan 0.000 0.471 9 A N 0.381 122.670 122.820 -0.885 0.000 2.536 9 A HA 0.762 5.085 4.320 0.006 0.000 0.293 9 A C -2.213 174.762 177.584 -1.015 0.000 1.119 9 A CA -0.697 50.613 52.037 -1.212 0.000 0.654 9 A CB 1.416 19.779 19.000 -1.062 0.000 1.291 9 A HN 0.710 nan 8.150 nan 0.000 0.439 10 V N 0.247 119.710 119.914 -0.751 0.000 2.588 10 V HA 0.786 4.910 4.120 0.006 0.000 0.304 10 V C -1.849 173.983 176.094 -0.437 0.000 1.042 10 V CA -0.708 61.440 62.300 -0.254 0.000 0.877 10 V CB 1.256 33.162 31.823 0.139 0.000 0.996 10 V HN 0.699 nan 8.190 nan 0.000 0.425 11 F N 5.063 124.984 119.950 -0.049 0.000 2.427 11 F HA 0.891 5.422 4.527 0.006 0.000 0.346 11 F C 0.809 176.589 175.800 -0.033 0.000 1.120 11 F CA 0.206 58.164 58.000 -0.070 0.000 1.033 11 F CB 2.116 41.123 39.000 0.011 0.000 1.126 11 F HN 0.733 nan 8.300 nan 0.000 0.462 12 G N 1.572 110.432 108.800 0.100 0.000 2.687 12 G HA2 0.422 4.385 3.960 0.006 0.000 0.291 12 G HA3 0.422 4.385 3.960 0.006 0.000 0.291 12 G C -1.834 173.144 174.900 0.130 0.000 1.420 12 G CA -0.815 44.383 45.100 0.163 0.000 0.796 12 G HN 0.443 nan 8.290 nan 0.000 0.485 13 N N 0.300 119.158 118.700 0.263 0.000 2.679 13 N HA 0.349 5.093 4.740 0.006 0.000 0.240 13 N C -2.724 172.889 175.510 0.171 0.000 1.537 13 N CA -0.701 52.472 53.050 0.207 0.000 0.793 13 N CB 0.855 39.521 38.487 0.298 0.000 1.391 13 N HN 0.352 nan 8.380 nan 0.000 0.524 14 P HA 0.450 nan 4.420 nan 0.000 0.276 14 P C 0.457 177.826 177.300 0.115 0.000 1.261 14 P CA -0.520 62.630 63.100 0.083 0.000 0.800 14 P CB 0.708 32.441 31.700 0.055 0.000 1.066 15 I N -1.356 119.272 120.570 0.097 0.000 5.740 15 I HA -0.240 3.933 4.170 0.006 0.000 0.126 15 I C -0.190 175.929 176.117 0.004 0.000 1.816 15 I CA 0.284 61.607 61.300 0.040 0.000 2.039 15 I CB -1.544 36.457 38.000 0.002 0.000 3.384 15 I HN 0.421 nan 8.210 nan 0.000 0.170 16 N N 2.661 121.396 118.700 0.058 0.000 2.971 16 N HA 0.044 4.788 4.740 0.006 0.000 0.294 16 N C -0.244 175.371 175.510 0.176 0.000 1.210 16 N CA 0.416 53.524 53.050 0.096 0.000 1.157 16 N CB -0.538 38.016 38.487 0.111 0.000 1.450 16 N HN 0.399 nan 8.380 nan 0.000 0.527 17 H N -0.383 118.716 119.070 0.047 0.000 2.841 17 H HA -0.185 4.375 4.556 0.006 0.000 0.334 17 H C -0.200 175.166 175.328 0.063 0.000 1.119 17 H CA 0.603 56.680 56.048 0.047 0.000 1.109 17 H CB -1.337 28.443 29.762 0.031 0.000 1.614 17 H HN 0.436 nan 8.280 nan 0.000 0.397 18 S N 0.432 116.209 115.700 0.129 0.000 2.579 18 S HA 0.132 4.606 4.470 0.006 0.000 0.275 18 S C 1.337 176.025 174.600 0.147 0.000 1.345 18 S CA -0.231 58.056 58.200 0.144 0.000 1.031 18 S CB 0.891 64.179 63.200 0.147 0.000 0.892 18 S HN 0.567 nan 8.310 nan 0.000 0.529 19 K N 2.018 122.495 120.400 0.129 0.000 2.367 19 K HA 0.130 4.453 4.320 0.006 0.000 0.194 19 K C 2.009 178.678 176.600 0.115 0.000 1.027 19 K CA 0.165 56.504 56.287 0.086 0.000 1.075 19 K CB 0.096 32.592 32.500 -0.006 0.000 0.845 19 K HN 0.459 nan 8.250 nan 0.000 0.529 20 S N 1.895 117.683 115.700 0.147 0.000 2.370 20 S HA -0.087 4.386 4.470 0.006 0.000 0.226 20 S C -1.091 173.484 174.600 -0.041 0.000 1.033 20 S CA 1.281 59.558 58.200 0.128 0.000 1.011 20 S CB -0.764 62.614 63.200 0.296 0.000 0.852 20 S HN 0.183 nan 8.310 nan 0.000 0.457 21 P HA -0.065 nan 4.420 nan 0.000 0.215 21 P C 1.316 178.668 177.300 0.086 0.000 1.157 21 P CA 0.773 63.997 63.100 0.208 0.000 0.863 21 P CB -0.062 31.805 31.700 0.278 0.000 0.787 22 F N 0.105 120.033 119.950 -0.036 0.000 2.095 22 F HA -0.199 4.331 4.527 0.006 0.000 0.298 22 F C 2.034 177.706 175.800 -0.214 0.000 1.104 22 F CA 1.522 59.470 58.000 -0.086 0.000 1.232 22 F CB -0.701 38.257 39.000 -0.070 0.000 0.987 22 F HN -0.250 nan 8.300 nan 0.000 0.475 23 I N -0.232 120.318 120.570 -0.034 0.000 2.076 23 I HA -0.374 3.800 4.170 0.006 0.000 0.237 23 I C 2.499 178.089 176.117 -0.879 0.000 1.059 23 I CA 1.714 62.727 61.300 -0.478 0.000 1.317 23 I CB -0.970 36.730 38.000 -0.501 0.000 1.037 23 I HN 0.206 nan 8.210 nan 0.000 0.398 24 H N 0.206 118.931 119.070 -0.575 0.000 2.456 24 H HA -0.119 4.440 4.556 0.006 0.000 0.296 24 H C 2.361 177.629 175.328 -0.100 0.000 1.079 24 H CA 1.861 57.747 56.048 -0.269 0.000 1.322 24 H CB -0.322 29.226 29.762 -0.356 0.000 1.388 24 H HN 0.387 nan 8.280 nan 0.000 0.538 25 T N 1.240 115.750 114.554 -0.073 0.000 2.777 25 T HA -0.060 4.294 4.350 0.006 0.000 0.266 25 T C 2.429 177.049 174.700 -0.134 0.000 1.040 25 T CA 0.554 62.631 62.100 -0.038 0.000 1.141 25 T CB -0.172 68.647 68.868 -0.081 0.000 0.868 25 T HN 0.204 nan 8.240 nan 0.000 0.444 26 L N -0.233 120.789 121.223 -0.335 0.000 2.056 26 L HA -0.007 4.337 4.340 0.006 0.000 0.207 26 L C 2.318 179.071 176.870 -0.194 0.000 1.078 26 L CA 1.136 55.780 54.840 -0.327 0.000 0.749 26 L CB -0.613 41.170 42.059 -0.461 0.000 0.901 26 L HN 0.192 nan 8.230 nan 0.000 0.433 27 F N 0.480 120.268 119.950 -0.270 0.000 2.126 27 F HA -0.240 4.292 4.527 0.008 0.000 0.299 27 F C 2.661 178.310 175.800 -0.251 0.000 1.096 27 F CA 1.023 58.745 58.000 -0.463 0.000 1.255 27 F CB -1.328 37.033 39.000 -1.065 0.000 0.997 27 F HN 0.029 nan 8.300 nan 0.000 0.479 28 A N 0.180 123.129 122.820 0.216 0.000 1.865 28 A HA -0.263 4.061 4.320 0.006 0.000 0.217 28 A C 2.408 180.080 177.584 0.147 0.000 1.191 28 A CA 2.072 54.288 52.037 0.299 0.000 0.623 28 A CB -0.946 18.220 19.000 0.276 0.000 0.826 28 A HN 0.351 nan 8.150 nan 0.000 0.444 29 R N -0.454 120.081 120.500 0.059 0.000 2.080 29 R HA -0.221 4.123 4.340 0.006 0.000 0.236 29 R C 2.357 178.671 176.300 0.023 0.000 1.137 29 R CA 2.074 58.187 56.100 0.022 0.000 0.943 29 R CB -0.433 29.849 30.300 -0.030 0.000 0.846 29 R HN 0.690 nan 8.270 nan 0.000 0.431 30 Q N -0.592 119.211 119.800 0.006 0.000 2.124 30 Q HA -0.121 4.223 4.340 0.006 0.000 0.202 30 Q C 1.635 177.648 176.000 0.022 0.000 0.977 30 Q CA 2.095 57.899 55.803 0.002 0.000 0.850 30 Q CB 0.090 28.820 28.738 -0.014 0.000 0.901 30 Q HN 0.565 nan 8.270 nan 0.000 0.429 31 T N -3.185 111.401 114.554 0.054 0.000 3.122 31 T HA 0.117 4.470 4.350 0.006 0.000 0.250 31 T C 0.042 174.816 174.700 0.123 0.000 1.067 31 T CA -0.287 61.872 62.100 0.098 0.000 0.966 31 T CB 0.258 69.233 68.868 0.178 0.000 1.002 31 T HN 0.200 nan 8.240 nan 0.000 0.542 32 Q N 1.253 121.114 119.800 0.102 0.000 2.439 32 Q HA -0.152 4.192 4.340 0.006 0.000 0.325 32 Q C -0.805 175.264 176.000 0.115 0.000 1.372 32 Q CA 0.303 56.160 55.803 0.091 0.000 0.909 32 Q CB -1.021 27.755 28.738 0.063 0.000 1.167 32 Q HN 0.597 nan 8.270 nan 0.000 0.418 33 Q N 0.202 120.101 119.800 0.165 0.000 2.271 33 Q HA 0.304 4.647 4.340 0.006 0.000 0.258 33 Q C -0.025 176.058 176.000 0.137 0.000 0.936 33 Q CA -0.212 55.689 55.803 0.164 0.000 0.909 33 Q CB 2.044 30.922 28.738 0.233 0.000 1.253 33 Q HN 0.214 nan 8.270 nan 0.000 0.440 34 S N 4.867 120.630 115.700 0.105 0.000 2.701 34 S HA 0.445 4.919 4.470 0.006 0.000 0.317 34 S C -0.217 174.450 174.600 0.112 0.000 1.149 34 S CA -0.231 58.023 58.200 0.091 0.000 1.052 34 S CB -0.771 62.467 63.200 0.064 0.000 1.257 34 S HN 0.533 nan 8.310 nan 0.000 0.532 35 M N 3.273 122.955 119.600 0.137 0.000 2.643 35 M HA 0.591 5.074 4.480 0.006 0.000 0.276 35 M C -2.004 174.406 176.300 0.183 0.000 1.200 35 M CA -0.888 54.523 55.300 0.185 0.000 0.863 35 M CB 1.558 34.303 32.600 0.242 0.000 1.711 35 M HN 0.173 nan 8.290 nan 0.000 0.492 36 I N 1.721 122.405 120.570 0.190 0.000 2.498 36 I HA 0.475 4.649 4.170 0.006 0.000 0.290 36 I C -1.884 174.363 176.117 0.218 0.000 1.032 36 I CA -0.750 60.650 61.300 0.167 0.000 1.073 36 I CB 2.313 40.365 38.000 0.087 0.000 1.251 36 I HN 0.716 nan 8.210 nan 0.000 0.426 37 Y N 5.816 126.175 120.300 0.099 0.000 2.328 37 Y HA 0.540 5.094 4.550 0.006 0.000 0.336 37 Y C 0.075 175.990 175.900 0.025 0.000 0.960 37 Y CA -0.459 57.685 58.100 0.074 0.000 1.134 37 Y CB 1.476 40.003 38.460 0.113 0.000 1.166 37 Y HN 0.653 nan 8.280 nan 0.000 0.464 38 T N 1.879 116.358 114.554 -0.126 0.000 2.926 38 T HA 0.861 5.215 4.350 0.006 0.000 0.289 38 T C -0.787 173.782 174.700 -0.219 0.000 1.054 38 T CA -1.013 61.035 62.100 -0.086 0.000 1.015 38 T CB 1.615 70.418 68.868 -0.108 0.000 1.167 38 T HN 0.818 nan 8.240 nan 0.000 0.526 39 A N 2.119 124.859 122.820 -0.133 0.000 2.280 39 A HA 0.605 4.928 4.320 0.006 0.000 0.320 39 A C 0.002 177.431 177.584 -0.258 0.000 1.366 39 A CA -0.754 51.178 52.037 -0.176 0.000 0.938 39 A CB 0.273 19.238 19.000 -0.059 0.000 1.157 39 A HN 0.658 nan 8.150 nan 0.000 0.536 40 Q N 0.827 120.348 119.800 -0.464 0.000 2.222 40 Q HA 0.347 4.691 4.340 0.006 0.000 0.252 40 Q C -0.491 175.377 176.000 -0.221 0.000 0.926 40 Q CA -0.272 55.279 55.803 -0.419 0.000 0.899 40 Q CB 1.705 29.939 28.738 -0.840 0.000 1.250 40 Q HN 0.731 nan 8.270 nan 0.000 0.441 41 C N 1.146 120.395 119.300 -0.084 0.000 2.463 41 C HA 0.435 4.899 4.460 0.006 0.000 0.380 41 C C 0.652 175.662 174.990 0.033 0.000 1.264 41 C CA -0.825 58.179 59.018 -0.023 0.000 2.161 41 C CB 0.752 28.476 27.740 -0.028 0.000 2.515 41 C HN 0.604 nan 8.230 nan 0.000 0.565 42 V N 6.234 126.142 119.914 -0.009 0.000 2.439 42 V HA 0.486 4.610 4.120 0.006 0.000 0.282 42 V C -1.921 174.133 176.094 -0.067 0.000 1.039 42 V CA -1.456 60.785 62.300 -0.098 0.000 0.913 42 V CB 1.597 33.180 31.823 -0.400 0.000 0.983 42 V HN 0.886 nan 8.190 nan 0.000 0.460 43 P HA 0.103 nan 4.420 nan 0.000 0.272 43 P C 1.093 178.399 177.300 0.011 0.000 1.230 43 P CA 0.230 63.308 63.100 -0.037 0.000 0.788 43 P CB 1.145 32.805 31.700 -0.067 0.000 0.949 44 V N -1.072 118.860 119.914 0.030 0.000 2.392 44 V HA -0.221 3.903 4.120 0.006 0.000 0.249 44 V C 1.501 177.634 176.094 0.065 0.000 1.059 44 V CA 2.113 64.450 62.300 0.062 0.000 1.051 44 V CB -1.482 30.368 31.823 0.045 0.000 0.658 44 V HN 0.291 nan 8.190 nan 0.000 0.455 45 D N 1.737 122.158 120.400 0.036 0.000 2.263 45 D HA 0.292 4.936 4.640 0.006 0.000 0.208 45 D C 1.096 177.429 176.300 0.056 0.000 0.971 45 D CA 1.676 55.699 54.000 0.037 0.000 0.867 45 D CB 0.056 40.866 40.800 0.016 0.000 0.929 45 D HN 0.896 nan 8.370 nan 0.000 0.492 46 G N -1.083 107.751 108.800 0.057 0.000 2.329 46 G HA2 -0.036 3.928 3.960 0.006 0.000 0.308 46 G HA3 -0.036 3.928 3.960 0.006 0.000 0.308 46 G C -0.239 174.663 174.900 0.005 0.000 1.587 46 G CA -0.542 44.612 45.100 0.090 0.000 0.978 46 G HN 0.006 nan 8.290 nan 0.000 0.685 47 F N 1.143 121.028 119.950 -0.108 0.000 2.186 47 F HA 0.044 4.574 4.527 0.006 0.000 0.299 47 F C 2.647 178.241 175.800 -0.344 0.000 1.090 47 F CA 2.637 60.445 58.000 -0.321 0.000 1.307 47 F CB -0.043 38.812 39.000 -0.242 0.000 1.019 47 F HN 0.478 nan 8.300 nan 0.000 0.489 48 T N 0.625 115.102 114.554 -0.128 0.000 2.737 48 T HA -0.199 4.155 4.350 0.006 0.000 0.269 48 T C 1.704 176.247 174.700 -0.262 0.000 1.040 48 T CA 1.740 63.737 62.100 -0.171 0.000 1.142 48 T CB -0.258 68.686 68.868 0.126 0.000 0.861 48 T HN 0.315 nan 8.240 nan 0.000 0.456 49 E N 1.157 121.239 120.200 -0.197 0.000 2.072 49 E HA 0.017 4.371 4.350 0.006 0.000 0.191 49 E C 2.613 179.064 176.600 -0.249 0.000 0.985 49 E CA 1.085 57.397 56.400 -0.148 0.000 0.801 49 E CB -0.620 29.023 29.700 -0.096 0.000 0.750 49 E HN 0.533 nan 8.360 nan 0.000 0.452 50 A N 1.934 124.483 122.820 -0.452 0.000 1.858 50 A HA -0.111 4.213 4.320 0.006 0.000 0.216 50 A C 2.492 179.682 177.584 -0.655 0.000 1.190 50 A CA 2.367 54.073 52.037 -0.551 0.000 0.617 50 A CB -0.854 17.648 19.000 -0.829 0.000 0.827 50 A HN 0.270 nan 8.150 nan 0.000 0.443 51 A N -0.353 121.774 122.820 -1.154 0.000 1.873 51 A HA -0.227 4.096 4.320 0.006 0.000 0.218 51 A C 2.144 179.595 177.584 -0.222 0.000 1.193 51 A CA 2.115 53.551 52.037 -1.002 0.000 0.629 51 A CB -0.484 17.402 19.000 -1.857 0.000 0.826 51 A HN 0.384 nan 8.150 nan 0.000 0.447 52 K N -0.958 119.380 120.400 -0.103 0.000 2.009 52 K HA -0.225 4.099 4.320 0.006 0.000 0.210 52 K C 1.968 178.649 176.600 0.135 0.000 1.049 52 K CA 2.153 58.560 56.287 0.201 0.000 0.929 52 K CB -0.905 31.701 32.500 0.175 0.000 0.714 52 K HN 0.807 nan 8.250 nan 0.000 0.440 53 H N -0.227 118.826 119.070 -0.027 0.000 2.352 53 H HA -0.162 4.398 4.556 0.006 0.000 0.299 53 H C 2.007 177.321 175.328 -0.024 0.000 1.097 53 H CA 2.185 58.217 56.048 -0.027 0.000 1.311 53 H CB -0.317 29.416 29.762 -0.047 0.000 1.377 53 H HN 0.186 nan 8.280 nan 0.000 0.504 54 F N 0.046 119.927 119.950 -0.116 0.000 2.051 54 F HA -0.176 4.355 4.527 0.006 0.000 0.296 54 F C 1.643 177.236 175.800 -0.345 0.000 1.122 54 F CA 1.607 59.450 58.000 -0.261 0.000 1.201 54 F CB -0.715 38.082 39.000 -0.338 0.000 0.978 54 F HN 0.155 nan 8.300 nan 0.000 0.472 55 F N 0.354 120.241 119.950 -0.106 0.000 2.407 55 F HA 0.056 4.587 4.527 0.007 0.000 0.299 55 F C 2.434 178.112 175.800 -0.202 0.000 1.097 55 F CA 0.797 58.678 58.000 -0.198 0.000 1.422 55 F CB -1.296 37.734 39.000 0.051 0.000 1.067 55 F HN 0.094 nan 8.300 nan 0.000 0.539 56 A N -0.443 122.359 122.820 -0.029 0.000 1.929 56 A HA -0.148 4.176 4.320 0.006 0.000 0.216 56 A C 1.934 179.403 177.584 -0.193 0.000 1.176 56 A CA 1.009 52.995 52.037 -0.086 0.000 0.628 56 A CB -0.532 18.418 19.000 -0.082 0.000 0.816 56 A HN 0.412 nan 8.150 nan 0.000 0.444 57 Q N -1.365 118.244 119.800 -0.319 0.000 2.322 57 Q HA 0.296 4.639 4.340 0.006 0.000 0.203 57 Q C 0.804 176.609 176.000 -0.325 0.000 0.923 57 Q CA 0.310 55.915 55.803 -0.329 0.000 0.949 57 Q CB 0.215 28.710 28.738 -0.404 0.000 1.039 57 Q HN 0.838 nan 8.270 nan 0.000 0.496 58 G N 0.012 108.612 108.800 -0.333 0.000 2.163 58 G HA2 -0.196 3.768 3.960 0.006 0.000 0.213 58 G HA3 -0.196 3.768 3.960 0.006 0.000 0.213 58 G C 0.317 174.921 174.900 -0.493 0.000 0.991 58 G CA -0.501 44.404 45.100 -0.326 0.000 0.653 58 G HN 0.495 nan 8.290 nan 0.000 0.518 59 G N -0.586 107.700 108.800 -0.857 0.000 2.441 59 G HA2 0.477 4.441 3.960 0.006 0.000 0.243 59 G HA3 0.477 4.441 3.960 0.006 0.000 0.243 59 G C 0.741 175.253 174.900 -0.646 0.000 1.281 59 G CA -0.062 44.224 45.100 -1.358 0.000 0.854 59 G HN 0.395 nan 8.290 nan 0.000 0.560 60 R N 1.000 121.122 120.500 -0.630 0.000 2.282 60 R HA 0.274 4.618 4.340 0.006 0.000 0.195 60 R C 1.005 177.266 176.300 -0.065 0.000 0.909 60 R CA 0.611 56.507 56.100 -0.340 0.000 1.039 60 R CB 0.813 30.802 30.300 -0.518 0.000 1.015 60 R HN 0.653 nan 8.270 nan 0.000 0.513 61 G N 0.113 108.799 108.800 -0.190 0.000 2.466 61 G HA2 0.424 4.388 3.960 0.006 0.000 0.291 61 G HA3 0.424 4.388 3.960 0.006 0.000 0.291 61 G C -1.516 173.387 174.900 0.005 0.000 1.460 61 G CA -0.473 44.672 45.100 0.075 0.000 0.791 61 G HN 0.215 nan 8.290 nan 0.000 0.505 62 C N -1.045 118.505 119.300 0.416 0.000 3.302 62 C HA 0.773 5.236 4.460 0.006 0.000 0.347 62 C C -0.565 174.786 174.990 0.602 0.000 1.218 62 C CA -1.458 57.707 59.018 0.245 0.000 1.234 62 C CB 0.791 28.448 27.740 -0.137 0.000 1.551 62 C HN 0.942 nan 8.230 nan 0.000 0.501 63 N N -0.161 118.822 118.700 0.471 0.000 2.489 63 N HA 0.769 5.513 4.740 0.006 0.000 0.284 63 N C -1.103 174.616 175.510 0.348 0.000 1.158 63 N CA -0.572 52.742 53.050 0.441 0.000 0.965 63 N CB 1.792 40.555 38.487 0.459 0.000 1.195 63 N HN 0.654 nan 8.380 nan 0.000 0.506 64 V N 0.778 120.857 119.914 0.275 0.000 2.577 64 V HA 0.390 4.514 4.120 0.006 0.000 0.303 64 V C 0.211 176.406 176.094 0.168 0.000 1.042 64 V CA -0.823 61.590 62.300 0.188 0.000 0.872 64 V CB 1.468 33.282 31.823 -0.016 0.000 0.998 64 V HN 0.853 nan 8.190 nan 0.000 0.423 65 T N 0.902 115.578 114.554 0.204 0.000 2.897 65 T HA 0.714 5.068 4.350 0.006 0.000 0.278 65 T C 0.195 175.013 174.700 0.197 0.000 0.981 65 T CA -0.583 61.634 62.100 0.195 0.000 0.973 65 T CB 1.747 70.738 68.868 0.206 0.000 1.092 65 T HN 0.921 nan 8.240 nan 0.000 0.543 66 V N -0.977 119.003 119.914 0.109 0.000 2.924 66 V HA 0.471 4.595 4.120 0.006 0.000 0.305 66 V C -2.070 173.993 176.094 -0.053 0.000 1.073 66 V CA -1.607 60.696 62.300 0.005 0.000 1.098 66 V CB -0.088 31.723 31.823 -0.020 0.000 1.000 66 V HN 0.895 nan 8.190 nan 0.000 0.484 67 P HA 0.405 nan 4.420 nan 0.000 0.231 67 P C -0.314 176.623 177.300 -0.605 0.000 1.833 67 P CA -0.051 62.790 63.100 -0.432 0.000 1.023 67 P CB -0.366 31.075 31.700 -0.432 0.000 1.643 68 F N -0.359 119.523 119.950 -0.114 0.000 2.678 68 F HA 0.324 4.855 4.527 0.006 0.000 0.305 68 F C 1.952 177.565 175.800 -0.311 0.000 1.090 68 F CA -0.177 57.679 58.000 -0.240 0.000 1.272 68 F CB 0.186 38.958 39.000 -0.380 0.000 1.060 68 F HN -0.148 nan 8.300 nan 0.000 0.576 69 K N 0.670 121.039 120.400 -0.053 0.000 2.097 69 K HA -0.180 4.144 4.320 0.006 0.000 0.206 69 K C 1.527 178.136 176.600 0.016 0.000 1.049 69 K CA 1.690 57.961 56.287 -0.026 0.000 0.933 69 K CB -0.112 32.396 32.500 0.013 0.000 0.717 69 K HN 0.186 nan 8.250 nan 0.000 0.442 70 E N 0.911 121.105 120.200 -0.009 0.000 2.106 70 E HA -0.179 4.175 4.350 0.006 0.000 0.192 70 E C 1.815 178.472 176.600 0.095 0.000 0.984 70 E CA 1.038 57.444 56.400 0.010 0.000 0.806 70 E CB -0.020 29.646 29.700 -0.058 0.000 0.750 70 E HN 0.329 nan 8.360 nan 0.000 0.458 71 E N 0.175 120.418 120.200 0.071 0.000 2.150 71 E HA -0.150 4.204 4.350 0.006 0.000 0.193 71 E C 1.861 178.598 176.600 0.229 0.000 0.985 71 E CA 0.914 57.408 56.400 0.157 0.000 0.814 71 E CB -0.060 29.751 29.700 0.186 0.000 0.752 71 E HN 0.258 nan 8.360 nan 0.000 0.466 72 A N 0.190 123.056 122.820 0.076 0.000 1.969 72 A HA -0.182 4.141 4.320 0.006 0.000 0.218 72 A C 1.972 179.746 177.584 0.316 0.000 1.169 72 A CA 1.219 53.375 52.037 0.200 0.000 0.635 72 A CB -0.833 18.160 19.000 -0.012 0.000 0.810 72 A HN 0.592 nan 8.150 nan 0.000 0.445 73 Y N 0.546 120.921 120.300 0.124 0.000 2.165 73 Y HA -0.230 4.323 4.550 0.006 0.000 0.286 73 Y C 2.499 178.473 175.900 0.123 0.000 1.155 73 Y CA 2.117 60.281 58.100 0.106 0.000 1.164 73 Y CB -0.107 38.389 38.460 0.061 0.000 0.978 73 Y HN 0.246 nan 8.280 nan 0.000 0.513 74 R N -1.193 119.545 120.500 0.397 0.000 2.115 74 R HA -0.122 4.222 4.340 0.006 0.000 0.226 74 R C 2.086 178.515 176.300 0.215 0.000 1.100 74 R CA 1.353 57.625 56.100 0.287 0.000 0.980 74 R CB -0.555 29.903 30.300 0.263 0.000 0.875 74 R HN 0.404 nan 8.270 nan 0.000 0.445 75 F N 1.882 121.919 119.950 0.146 0.000 2.259 75 F HA 0.119 4.650 4.527 0.006 0.000 0.298 75 F C 0.987 176.818 175.800 0.052 0.000 1.088 75 F CA 0.050 58.125 58.000 0.124 0.000 1.358 75 F CB -0.114 39.021 39.000 0.226 0.000 1.040 75 F HN -0.106 nan 8.300 nan 0.000 0.505 76 A N 0.590 123.456 122.820 0.078 0.000 2.483 76 A HA 0.057 4.381 4.320 0.006 0.000 0.238 76 A C 0.897 178.373 177.584 -0.181 0.000 1.070 76 A CA 0.271 52.267 52.037 -0.069 0.000 0.770 76 A CB -0.047 18.934 19.000 -0.032 0.000 1.008 76 A HN 0.423 nan 8.150 nan 0.000 0.497 77 D N 0.243 120.526 120.400 -0.195 0.000 2.301 77 D HA 0.105 4.748 4.640 0.006 0.000 0.206 77 D C 0.416 176.642 176.300 -0.123 0.000 0.979 77 D CA 1.052 54.950 54.000 -0.169 0.000 0.874 77 D CB 0.218 40.914 40.800 -0.175 0.000 0.968 77 D HN 0.577 nan 8.370 nan 0.000 0.510 78 R N -0.169 120.264 120.500 -0.112 0.000 2.698 78 R HA 0.636 4.979 4.340 0.006 0.000 0.275 78 R C -0.980 175.261 176.300 -0.100 0.000 1.001 78 R CA -0.640 55.405 56.100 -0.092 0.000 0.896 78 R CB 2.366 32.629 30.300 -0.061 0.000 1.218 78 R HN -0.133 nan 8.270 nan 0.000 0.462 79 L N 1.213 122.370 121.223 -0.110 0.000 2.362 79 L HA 0.502 4.845 4.340 0.006 0.000 0.271 79 L C 0.534 177.369 176.870 -0.058 0.000 1.002 79 L CA -0.902 53.868 54.840 -0.118 0.000 0.818 79 L CB 2.413 44.337 42.059 -0.226 0.000 1.298 79 L HN 0.772 nan 8.230 nan 0.000 0.420 80 T N -2.727 111.808 114.554 -0.032 0.000 2.788 80 T HA 0.094 4.447 4.350 0.006 0.000 0.287 80 T C 0.851 175.546 174.700 -0.008 0.000 1.007 80 T CA -0.392 61.700 62.100 -0.013 0.000 1.005 80 T CB 1.515 70.380 68.868 -0.005 0.000 1.012 80 T HN 0.665 nan 8.240 nan 0.000 0.530 81 E N 0.775 120.973 120.200 -0.002 0.000 2.051 81 E HA -0.201 4.153 4.350 0.006 0.000 0.192 81 E C 2.365 178.958 176.600 -0.012 0.000 0.991 81 E CA 1.741 58.142 56.400 0.002 0.000 0.799 81 E CB -0.283 29.421 29.700 0.006 0.000 0.748 81 E HN 0.771 nan 8.360 nan 0.000 0.449 82 R N 0.011 120.500 120.500 -0.019 0.000 2.152 82 R HA 0.027 4.371 4.340 0.006 0.000 0.232 82 R C 2.140 178.442 176.300 0.003 0.000 1.117 82 R CA 1.275 57.358 56.100 -0.028 0.000 0.981 82 R CB -0.435 29.848 30.300 -0.028 0.000 0.870 82 R HN 0.167 nan 8.270 nan 0.000 0.451 83 A N 1.628 124.464 122.820 0.027 0.000 1.930 83 A HA -0.032 4.292 4.320 0.006 0.000 0.215 83 A C 2.259 179.940 177.584 0.161 0.000 1.176 83 A CA 0.806 52.889 52.037 0.076 0.000 0.632 83 A CB -0.422 18.604 19.000 0.043 0.000 0.819 83 A HN 0.356 nan 8.150 nan 0.000 0.445 84 R N -0.216 120.355 120.500 0.118 0.000 2.075 84 R HA -0.019 4.325 4.340 0.006 0.000 0.232 84 R C 1.831 178.221 176.300 0.150 0.000 1.126 84 R CA 1.377 57.601 56.100 0.207 0.000 0.963 84 R CB -0.332 30.033 30.300 0.108 0.000 0.858 84 R HN 0.517 nan 8.270 nan 0.000 0.435 85 L N -0.043 121.204 121.223 0.041 0.000 2.109 85 L HA -0.043 4.301 4.340 0.006 0.000 0.207 85 L C 2.595 179.451 176.870 -0.024 0.000 1.086 85 L CA 1.109 55.927 54.840 -0.036 0.000 0.760 85 L CB -0.416 41.545 42.059 -0.164 0.000 0.910 85 L HN 0.274 nan 8.230 nan 0.000 0.437 86 A N -0.255 122.569 122.820 0.007 0.000 2.066 86 A HA 0.100 4.424 4.320 0.006 0.000 0.218 86 A C 1.866 179.454 177.584 0.006 0.000 1.157 86 A CA 0.986 53.025 52.037 0.004 0.000 0.670 86 A CB -0.666 18.347 19.000 0.023 0.000 0.804 86 A HN 0.526 nan 8.150 nan 0.000 0.453 87 G N -2.357 106.470 108.800 0.044 0.000 2.179 87 G HA2 0.188 4.152 3.960 0.006 0.000 0.257 87 G HA3 0.188 4.152 3.960 0.006 0.000 0.257 87 G C 0.207 175.041 174.900 -0.110 0.000 1.010 87 G CA 0.741 45.773 45.100 -0.115 0.000 0.736 87 G HN 1.954 nan 8.290 nan 0.000 0.513 88 A N -1.802 121.097 122.820 0.131 0.000 2.594 88 A HA 0.781 5.105 4.320 0.006 0.000 0.296 88 A C -0.891 176.810 177.584 0.196 0.000 1.061 88 A CA -0.007 52.117 52.037 0.145 0.000 0.689 88 A CB 1.784 20.807 19.000 0.039 0.000 1.280 88 A HN 1.355 nan 8.150 nan 0.000 0.406 89 V N 2.944 122.970 119.914 0.186 0.000 2.409 89 V HA 0.360 4.484 4.120 0.006 0.000 0.291 89 V C 0.361 176.529 176.094 0.124 0.000 1.020 89 V CA -0.183 62.209 62.300 0.153 0.000 0.848 89 V CB 1.619 33.545 31.823 0.172 0.000 0.990 89 V HN 1.032 nan 8.190 nan 0.000 0.430 90 N N 2.044 120.820 118.700 0.126 0.000 2.205 90 N HA 0.071 4.815 4.740 0.006 0.000 0.201 90 N C 0.035 175.667 175.510 0.204 0.000 1.128 90 N CA -0.170 52.966 53.050 0.144 0.000 0.867 90 N CB 1.064 39.627 38.487 0.127 0.000 0.996 90 N HN 0.524 nan 8.380 nan 0.000 0.503 91 T N 1.238 115.918 114.554 0.209 0.000 3.011 91 T HA 0.480 4.834 4.350 0.006 0.000 0.303 91 T C -0.705 174.205 174.700 0.351 0.000 0.997 91 T CA -0.566 61.702 62.100 0.280 0.000 1.007 91 T CB 1.821 70.743 68.868 0.088 0.000 1.017 91 T HN -0.005 nan 8.240 nan 0.000 0.443 92 L N 2.672 124.227 121.223 0.554 0.000 2.334 92 L HA 0.738 5.081 4.340 0.006 0.000 0.273 92 L C -0.149 177.158 176.870 0.728 0.000 1.013 92 L CA -0.929 54.243 54.840 0.553 0.000 0.816 92 L CB 2.069 44.512 42.059 0.641 0.000 1.278 92 L HN 0.442 nan 8.230 nan 0.000 0.431 93 K N 2.501 123.173 120.400 0.454 0.000 2.513 93 K HA 0.318 4.641 4.320 0.006 0.000 0.251 93 K C -1.348 175.328 176.600 0.126 0.000 0.939 93 K CA -0.813 55.746 56.287 0.454 0.000 0.793 93 K CB 2.175 34.971 32.500 0.493 0.000 1.241 93 K HN 0.446 nan 8.250 nan 0.000 0.431 94 K N 5.844 126.303 120.400 0.097 0.000 2.285 94 K HA 0.260 4.583 4.320 0.006 0.000 0.286 94 K C -0.507 176.107 176.600 0.022 0.000 1.072 94 K CA -0.459 55.794 56.287 -0.056 0.000 0.913 94 K CB 0.501 32.995 32.500 -0.010 0.000 1.067 94 K HN 0.529 nan 8.250 nan 0.000 0.479 95 L N 3.292 124.510 121.223 -0.008 0.000 2.456 95 L HA 0.088 4.432 4.340 0.006 0.000 0.257 95 L C 1.123 177.991 176.870 -0.002 0.000 1.162 95 L CA -0.754 54.094 54.840 0.013 0.000 0.808 95 L CB 0.666 42.725 42.059 0.002 0.000 1.136 95 L HN 0.737 nan 8.230 nan 0.000 0.466 96 D N 0.607 121.012 120.400 0.007 0.000 2.158 96 D HA -0.203 4.441 4.640 0.006 0.000 0.197 96 D C 1.264 177.556 176.300 -0.014 0.000 0.995 96 D CA 1.567 55.566 54.000 -0.001 0.000 0.846 96 D CB -0.214 40.589 40.800 0.005 0.000 0.941 96 D HN 0.646 nan 8.370 nan 0.000 0.456 97 D N -1.366 119.023 120.400 -0.019 0.000 2.349 97 D HA 0.104 4.747 4.640 0.006 0.000 0.224 97 D C 1.576 177.853 176.300 -0.038 0.000 1.029 97 D CA 0.893 54.877 54.000 -0.026 0.000 0.879 97 D CB 0.022 40.807 40.800 -0.025 0.000 0.906 97 D HN 0.278 nan 8.370 nan 0.000 0.528 98 G N -0.173 108.600 108.800 -0.046 0.000 2.254 98 G HA2 -0.267 3.697 3.960 0.006 0.000 0.225 98 G HA3 -0.267 3.697 3.960 0.006 0.000 0.225 98 G C 0.065 174.909 174.900 -0.095 0.000 1.003 98 G CA -0.076 44.986 45.100 -0.063 0.000 0.622 98 G HN 0.442 nan 8.290 nan 0.000 0.507 99 E N 0.810 120.956 120.200 -0.090 0.000 2.404 99 E HA 0.383 4.736 4.350 0.006 0.000 0.261 99 E C 0.161 176.672 176.600 -0.149 0.000 1.074 99 E CA -0.118 56.211 56.400 -0.119 0.000 0.917 99 E CB 0.846 30.493 29.700 -0.089 0.000 0.965 99 E HN 0.206 nan 8.360 nan 0.000 0.433 100 I N 3.467 123.914 120.570 -0.205 0.000 2.312 100 I HA 0.135 4.309 4.170 0.006 0.000 0.290 100 I C -0.195 175.853 176.117 -0.115 0.000 1.008 100 I CA -0.704 60.455 61.300 -0.234 0.000 1.226 100 I CB 0.502 38.293 38.000 -0.349 0.000 1.371 100 I HN 0.367 nan 8.210 nan 0.000 0.468 101 L N 6.597 127.799 121.223 -0.036 0.000 2.326 101 L HA 0.716 5.060 4.340 0.006 0.000 0.278 101 L C 0.335 177.245 176.870 0.065 0.000 1.092 101 L CA 0.203 55.050 54.840 0.011 0.000 0.810 101 L CB 1.423 43.508 42.059 0.043 0.000 1.153 101 L HN 0.644 nan 8.230 nan 0.000 0.439 102 G N 3.149 111.970 108.800 0.035 0.000 2.422 102 G HA2 0.508 4.472 3.960 0.006 0.000 0.317 102 G HA3 0.508 4.472 3.960 0.006 0.000 0.317 102 G C -1.448 173.476 174.900 0.041 0.000 1.210 102 G CA -0.288 44.851 45.100 0.065 0.000 0.930 102 G HN 0.637 nan 8.290 nan 0.000 0.468 103 D N 0.294 120.739 120.400 0.075 0.000 2.531 103 D HA 0.426 5.070 4.640 0.006 0.000 0.244 103 D C -0.986 175.350 176.300 0.060 0.000 1.090 103 D CA -0.742 53.285 54.000 0.045 0.000 0.989 103 D CB 2.128 42.940 40.800 0.021 0.000 1.433 103 D HN 0.241 nan 8.370 nan 0.000 0.492 104 N N 0.124 118.848 118.700 0.040 0.000 2.504 104 N HA 0.163 4.907 4.740 0.006 0.000 0.280 104 N C -0.162 175.359 175.510 0.019 0.000 1.052 104 N CA -0.231 52.847 53.050 0.046 0.000 0.887 104 N CB 1.452 39.972 38.487 0.055 0.000 1.323 104 N HN 0.431 nan 8.380 nan 0.000 0.509 105 T N -0.694 113.872 114.554 0.019 0.000 3.060 105 T HA 0.104 4.458 4.350 0.006 0.000 0.249 105 T C 0.817 175.525 174.700 0.014 0.000 1.079 105 T CA 0.197 62.298 62.100 0.002 0.000 1.013 105 T CB 0.271 69.129 68.868 -0.016 0.000 0.975 105 T HN 0.209 nan 8.240 nan 0.000 0.518 106 D N 2.420 122.838 120.400 0.030 0.000 2.106 106 D HA -0.078 4.566 4.640 0.006 0.000 0.191 106 D C 2.334 178.637 176.300 0.005 0.000 0.997 106 D CA 1.805 55.824 54.000 0.032 0.000 0.834 106 D CB -0.843 39.981 40.800 0.040 0.000 0.956 106 D HN 0.564 nan 8.370 nan 0.000 0.448 107 G N 0.569 109.363 108.800 -0.009 0.000 2.459 107 G HA2 -0.309 3.655 3.960 0.006 0.000 0.217 107 G HA3 -0.309 3.655 3.960 0.006 0.000 0.217 107 G C 1.636 176.512 174.900 -0.039 0.000 1.183 107 G CA 1.019 46.100 45.100 -0.032 0.000 0.776 107 G HN 0.243 nan 8.290 nan 0.000 0.552 108 E N 0.725 120.907 120.200 -0.030 0.000 2.153 108 E HA 0.020 4.374 4.350 0.006 0.000 0.194 108 E C 2.567 179.150 176.600 -0.029 0.000 0.988 108 E CA 1.351 57.732 56.400 -0.032 0.000 0.811 108 E CB -0.809 28.874 29.700 -0.029 0.000 0.746 108 E HN 0.257 nan 8.360 nan 0.000 0.466 109 G N 0.673 109.463 108.800 -0.017 0.000 2.418 109 G HA2 -0.247 3.716 3.960 0.006 0.000 0.217 109 G HA3 -0.247 3.716 3.960 0.006 0.000 0.217 109 G C 1.481 176.373 174.900 -0.013 0.000 1.158 109 G CA 0.909 46.008 45.100 -0.002 0.000 0.771 109 G HN 0.360 nan 8.290 nan 0.000 0.545 110 L N 0.943 122.137 121.223 -0.048 0.000 2.017 110 L HA -0.041 4.303 4.340 0.006 0.000 0.208 110 L C 2.945 179.721 176.870 -0.157 0.000 1.073 110 L CA 1.571 56.323 54.840 -0.147 0.000 0.745 110 L CB -0.714 41.222 42.059 -0.204 0.000 0.894 110 L HN 0.090 nan 8.230 nan 0.000 0.432 111 V N -0.176 119.676 119.914 -0.103 0.000 2.255 111 V HA -0.316 3.808 4.120 0.006 0.000 0.247 111 V C 2.700 178.767 176.094 -0.045 0.000 1.051 111 V CA 1.942 64.197 62.300 -0.076 0.000 1.018 111 V CB -0.830 30.962 31.823 -0.052 0.000 0.641 111 V HN 0.544 nan 8.190 nan 0.000 0.445 112 Q N -0.499 119.283 119.800 -0.030 0.000 2.170 112 Q HA -0.214 4.130 4.340 0.006 0.000 0.203 112 Q C 2.018 178.022 176.000 0.008 0.000 0.976 112 Q CA 1.771 57.566 55.803 -0.012 0.000 0.858 112 Q CB -0.566 28.162 28.738 -0.016 0.000 0.907 112 Q HN 0.717 nan 8.270 nan 0.000 0.433 113 D N 0.378 120.790 120.400 0.021 0.000 2.117 113 D HA -0.080 4.563 4.640 0.006 0.000 0.198 113 D C 2.019 178.378 176.300 0.098 0.000 0.982 113 D CA 0.710 54.758 54.000 0.080 0.000 0.828 113 D CB -0.064 40.831 40.800 0.160 0.000 0.967 113 D HN 0.142 nan 8.370 nan 0.000 0.464 114 L N -0.081 121.169 121.223 0.046 0.000 2.017 114 L HA -0.151 4.193 4.340 0.006 0.000 0.208 114 L C 2.665 179.563 176.870 0.048 0.000 1.073 114 L CA 0.767 55.640 54.840 0.055 0.000 0.745 114 L CB -0.432 41.609 42.059 -0.029 0.000 0.894 114 L HN 0.141 nan 8.230 nan 0.000 0.432 115 L N -0.498 120.738 121.223 0.021 0.000 2.131 115 L HA -0.189 4.155 4.340 0.006 0.000 0.210 115 L C 2.813 179.699 176.870 0.026 0.000 1.092 115 L CA 1.040 55.891 54.840 0.019 0.000 0.759 115 L CB -0.739 41.324 42.059 0.007 0.000 0.903 115 L HN 0.254 nan 8.230 nan 0.000 0.435 116 A N -0.920 121.918 122.820 0.031 0.000 1.969 116 A HA -0.150 4.174 4.320 0.006 0.000 0.218 116 A C 1.978 179.586 177.584 0.039 0.000 1.169 116 A CA 1.020 53.074 52.037 0.030 0.000 0.635 116 A CB -0.200 18.818 19.000 0.029 0.000 0.810 116 A HN 0.378 nan 8.150 nan 0.000 0.445 117 Q N -0.747 119.088 119.800 0.057 0.000 2.282 117 Q HA 0.084 4.428 4.340 0.006 0.000 0.205 117 Q C -0.525 175.509 176.000 0.055 0.000 0.915 117 Q CA 0.155 55.996 55.803 0.064 0.000 0.949 117 Q CB 0.194 28.992 28.738 0.099 0.000 1.035 117 Q HN 0.660 nan 8.270 nan 0.000 0.484 118 Q N -1.083 118.742 119.800 0.043 0.000 2.460 118 Q HA -0.137 4.207 4.340 0.006 0.000 0.311 118 Q C -1.121 174.905 176.000 0.043 0.000 1.396 118 Q CA 0.357 56.182 55.803 0.037 0.000 0.838 118 Q CB -2.025 26.732 28.738 0.031 0.000 1.140 118 Q HN 0.086 nan 8.270 nan 0.000 0.415 119 V N 0.829 120.771 119.914 0.048 0.000 2.417 119 V HA 0.477 4.601 4.120 0.006 0.000 0.291 119 V C -0.059 176.058 176.094 0.038 0.000 1.024 119 V CA -0.957 61.374 62.300 0.052 0.000 0.861 119 V CB 1.598 33.463 31.823 0.070 0.000 0.985 119 V HN 0.374 nan 8.190 nan 0.000 0.436 120 L N 5.775 127.019 121.223 0.036 0.000 2.281 120 L HA 0.403 4.747 4.340 0.006 0.000 0.285 120 L C 0.544 177.431 176.870 0.029 0.000 1.074 120 L CA 0.611 55.468 54.840 0.028 0.000 0.817 120 L CB 0.684 42.758 42.059 0.026 0.000 1.168 120 L HN 0.608 nan 8.230 nan 0.000 0.434 121 L N 3.049 124.285 121.223 0.021 0.000 2.357 121 L HA 0.211 4.554 4.340 0.006 0.000 0.211 121 L C 0.996 177.878 176.870 0.021 0.000 1.075 121 L CA -0.106 54.745 54.840 0.020 0.000 0.830 121 L CB -0.252 41.811 42.059 0.008 0.000 0.996 121 L HN 0.577 nan 8.230 nan 0.000 0.467 122 K N 1.166 121.576 120.400 0.018 0.000 2.447 122 K HA 0.131 4.455 4.320 0.006 0.000 0.281 122 K C 0.963 177.575 176.600 0.020 0.000 1.031 122 K CA 0.874 57.172 56.287 0.018 0.000 1.019 122 K CB 0.334 32.843 32.500 0.015 0.000 0.918 122 K HN 0.258 nan 8.250 nan 0.000 0.476 123 G N 2.082 110.895 108.800 0.022 0.000 2.155 123 G HA2 -0.310 3.654 3.960 0.006 0.000 0.257 123 G HA3 -0.310 3.654 3.960 0.006 0.000 0.257 123 G C 0.062 174.977 174.900 0.025 0.000 0.983 123 G CA 0.312 45.424 45.100 0.021 0.000 0.676 123 G HN 0.886 nan 8.290 nan 0.000 0.528 124 A N -0.008 122.832 122.820 0.032 0.000 2.293 124 A HA 0.838 5.162 4.320 0.006 0.000 0.302 124 A C 0.731 178.350 177.584 0.058 0.000 1.119 124 A CA 0.723 52.785 52.037 0.042 0.000 0.823 124 A CB 0.637 19.665 19.000 0.048 0.000 1.097 124 A HN 1.620 nan 8.150 nan 0.000 0.491 125 T N 0.177 114.775 114.554 0.074 0.000 2.744 125 T HA 0.650 5.004 4.350 0.006 0.000 0.291 125 T C -0.279 174.542 174.700 0.202 0.000 0.957 125 T CA -0.209 61.964 62.100 0.121 0.000 1.002 125 T CB -0.135 68.771 68.868 0.065 0.000 0.919 125 T HN 0.376 nan 8.240 nan 0.000 0.468 126 I N 3.288 123.969 120.570 0.184 0.000 2.530 126 I HA 0.515 4.689 4.170 0.006 0.000 0.297 126 I C -0.852 175.278 176.117 0.022 0.000 1.011 126 I CA -1.440 59.932 61.300 0.119 0.000 1.107 126 I CB 2.082 40.113 38.000 0.051 0.000 1.285 126 I HN 0.470 nan 8.210 nan 0.000 0.436 127 L N 6.576 127.713 121.223 -0.143 0.000 2.325 127 L HA 0.550 4.893 4.340 0.006 0.000 0.281 127 L C -1.371 175.390 176.870 -0.182 0.000 1.004 127 L CA -0.523 54.084 54.840 -0.387 0.000 0.823 127 L CB 1.537 43.090 42.059 -0.843 0.000 1.236 127 L HN 0.473 nan 8.230 nan 0.000 0.415 128 L N 6.712 127.853 121.223 -0.136 0.000 2.276 128 L HA 0.575 4.919 4.340 0.006 0.000 0.286 128 L C -0.818 176.010 176.870 -0.071 0.000 1.024 128 L CA -0.073 54.720 54.840 -0.078 0.000 0.826 128 L CB 0.952 42.980 42.059 -0.051 0.000 1.211 128 L HN 0.532 nan 8.230 nan 0.000 0.422 129 I N 5.855 126.383 120.570 -0.071 0.000 2.312 129 I HA 0.673 4.847 4.170 0.006 0.000 0.291 129 I C 0.741 176.870 176.117 0.020 0.000 1.031 129 I CA -0.147 61.129 61.300 -0.040 0.000 1.293 129 I CB 0.566 38.502 38.000 -0.106 0.000 1.403 129 I HN 0.813 nan 8.210 nan 0.000 0.484 130 G N 4.524 113.385 108.800 0.102 0.000 2.525 130 G HA2 0.246 4.210 3.960 0.006 0.000 0.685 130 G HA3 0.246 4.210 3.960 0.006 0.000 0.685 130 G C -0.691 174.225 174.900 0.026 0.000 1.285 130 G CA -0.305 44.838 45.100 0.072 0.000 0.849 130 G HN 0.941 nan 8.290 nan 0.000 0.653 131 A N 0.367 123.188 122.820 0.001 0.000 2.843 131 A HA 0.825 5.148 4.320 0.006 0.000 0.248 131 A C 0.880 178.441 177.584 -0.037 0.000 0.904 131 A CA 1.100 53.122 52.037 -0.026 0.000 1.091 131 A CB -0.011 18.963 19.000 -0.044 0.000 1.208 131 A HN 2.240 nan 8.150 nan 0.000 0.476 132 G N -1.080 107.701 108.800 -0.031 0.000 2.828 132 G HA2 0.476 4.440 3.960 0.006 0.000 0.244 132 G HA3 0.476 4.440 3.960 0.006 0.000 0.244 132 G C 1.068 175.946 174.900 -0.036 0.000 1.365 132 G CA 0.175 45.252 45.100 -0.038 0.000 1.041 132 G HN 0.629 nan 8.290 nan 0.000 0.560 133 G N -0.103 108.674 108.800 -0.038 0.000 2.469 133 G HA2 0.001 3.965 3.960 0.006 0.000 0.219 133 G HA3 0.001 3.965 3.960 0.006 0.000 0.219 133 G C 1.942 176.828 174.900 -0.022 0.000 1.150 133 G CA 2.032 47.111 45.100 -0.035 0.000 0.763 133 G HN 0.956 nan 8.290 nan 0.000 0.561 134 A N 1.191 124.002 122.820 -0.016 0.000 1.877 134 A HA 0.233 4.557 4.320 0.006 0.000 0.216 134 A C 2.862 180.438 177.584 -0.013 0.000 1.186 134 A CA 2.481 54.514 52.037 -0.006 0.000 0.620 134 A CB -0.933 18.067 19.000 -0.000 0.000 0.822 134 A HN 0.852 nan 8.150 nan 0.000 0.443 135 A N -0.347 122.461 122.820 -0.019 0.000 1.877 135 A HA -0.184 4.140 4.320 0.006 0.000 0.216 135 A C 2.273 179.839 177.584 -0.030 0.000 1.186 135 A CA 1.879 53.901 52.037 -0.025 0.000 0.620 135 A CB -0.564 18.422 19.000 -0.023 0.000 0.822 135 A HN 0.566 nan 8.150 nan 0.000 0.443 136 R N -0.513 119.968 120.500 -0.032 0.000 2.091 136 R HA -0.129 4.215 4.340 0.006 0.000 0.238 136 R C 2.132 178.410 176.300 -0.037 0.000 1.136 136 R CA 1.642 57.719 56.100 -0.037 0.000 0.959 136 R CB -0.711 29.564 30.300 -0.041 0.000 0.856 136 R HN 0.458 nan 8.270 nan 0.000 0.437 137 G N -0.125 108.659 108.800 -0.026 0.000 2.509 137 G HA2 -0.163 3.800 3.960 0.006 0.000 0.218 137 G HA3 -0.163 3.800 3.960 0.006 0.000 0.218 137 G C 1.224 176.107 174.900 -0.028 0.000 1.124 137 G CA 0.899 45.987 45.100 -0.019 0.000 0.776 137 G HN 0.381 nan 8.290 nan 0.000 0.547 138 V N -2.195 117.697 119.914 -0.036 0.000 3.644 138 V HA 0.323 4.447 4.120 0.006 0.000 0.267 138 V C 2.403 178.465 176.094 -0.053 0.000 1.277 138 V CA 0.137 62.409 62.300 -0.047 0.000 1.096 138 V CB -0.247 31.543 31.823 -0.055 0.000 0.828 138 V HN 0.233 nan 8.190 nan 0.000 0.446 139 L N 0.440 121.631 121.223 -0.053 0.000 1.971 139 L HA -0.185 4.159 4.340 0.006 0.000 0.215 139 L C 2.728 179.555 176.870 -0.071 0.000 1.072 139 L CA 2.485 57.293 54.840 -0.055 0.000 0.758 139 L CB -0.773 41.255 42.059 -0.052 0.000 0.889 139 L HN 0.363 nan 8.230 nan 0.000 0.433 140 K N 0.347 120.681 120.400 -0.110 0.000 2.001 140 K HA -0.161 4.163 4.320 0.006 0.000 0.214 140 K C -0.473 176.078 176.600 -0.082 0.000 1.050 140 K CA 1.862 58.062 56.287 -0.145 0.000 0.934 140 K CB -1.428 30.949 32.500 -0.204 0.000 0.718 140 K HN 0.093 nan 8.250 nan 0.000 0.443 141 P HA -0.134 nan 4.420 nan 0.000 0.216 141 P C 1.180 178.458 177.300 -0.038 0.000 1.150 141 P CA 1.299 64.372 63.100 -0.046 0.000 0.837 141 P CB 0.000 31.673 31.700 -0.046 0.000 0.786 142 L N -1.669 119.530 121.223 -0.041 0.000 2.056 142 L HA -0.142 4.202 4.340 0.006 0.000 0.207 142 L C 2.445 179.308 176.870 -0.011 0.000 1.078 142 L CA 1.202 56.023 54.840 -0.031 0.000 0.749 142 L CB -0.904 41.133 42.059 -0.036 0.000 0.901 142 L HN -0.049 nan 8.230 nan 0.000 0.433 143 L N -0.537 120.681 121.223 -0.008 0.000 2.083 143 L HA -0.223 4.121 4.340 0.006 0.000 0.209 143 L C 2.094 178.979 176.870 0.025 0.000 1.083 143 L CA 0.911 55.763 54.840 0.019 0.000 0.752 143 L CB -0.610 41.471 42.059 0.037 0.000 0.899 143 L HN 0.280 nan 8.230 nan 0.000 0.433 144 D N -0.342 120.064 120.400 0.010 0.000 2.218 144 D HA -0.163 4.480 4.640 0.006 0.000 0.204 144 D C 2.069 178.377 176.300 0.013 0.000 0.976 144 D CA 0.878 54.887 54.000 0.015 0.000 0.853 144 D CB -0.067 40.734 40.800 0.002 0.000 0.939 144 D HN 0.331 nan 8.370 nan 0.000 0.481 145 Q N 0.116 119.920 119.800 0.007 0.000 2.482 145 Q HA 0.005 4.349 4.340 0.006 0.000 0.209 145 Q C 0.039 176.048 176.000 0.015 0.000 0.961 145 Q CA 0.114 55.921 55.803 0.008 0.000 0.945 145 Q CB 0.040 28.779 28.738 0.001 0.000 1.012 145 Q HN 0.453 nan 8.270 nan 0.000 0.515 146 Q N 0.360 120.173 119.800 0.021 0.000 2.459 146 Q HA -0.154 4.190 4.340 0.006 0.000 0.322 146 Q C -2.257 173.758 176.000 0.025 0.000 1.427 146 Q CA 0.060 55.878 55.803 0.025 0.000 0.861 146 Q CB -1.342 27.409 28.738 0.022 0.000 1.137 146 Q HN 0.306 nan 8.270 nan 0.000 0.394 147 P HA 0.101 nan 4.420 nan 0.000 0.276 147 P C 0.446 177.767 177.300 0.034 0.000 1.252 147 P CA 0.377 63.496 63.100 0.031 0.000 0.802 147 P CB 0.893 32.614 31.700 0.034 0.000 1.035 148 A N 1.839 124.680 122.820 0.035 0.000 1.902 148 A HA -0.007 4.317 4.320 0.006 0.000 0.217 148 A C 0.958 178.567 177.584 0.041 0.000 1.181 148 A CA 2.054 54.110 52.037 0.032 0.000 0.623 148 A CB -0.940 18.076 19.000 0.027 0.000 0.818 148 A HN 0.798 nan 8.150 nan 0.000 0.443 149 S N -2.789 112.944 115.700 0.055 0.000 2.611 149 S HA 0.624 5.098 4.470 0.006 0.000 0.270 149 S C -1.195 173.454 174.600 0.082 0.000 1.131 149 S CA -0.762 57.478 58.200 0.067 0.000 0.826 149 S CB 0.532 63.777 63.200 0.075 0.000 1.095 149 S HN 0.397 nan 8.310 nan 0.000 0.461 150 I N 1.407 122.020 120.570 0.072 0.000 2.478 150 I HA 0.401 4.574 4.170 0.006 0.000 0.287 150 I C -0.770 175.379 176.117 0.053 0.000 1.042 150 I CA -0.453 60.881 61.300 0.056 0.000 1.067 150 I CB 2.401 40.419 38.000 0.029 0.000 1.233 150 I HN 0.682 nan 8.210 nan 0.000 0.431 151 T N 5.632 120.210 114.554 0.039 0.000 2.743 151 T HA 0.395 4.749 4.350 0.006 0.000 0.292 151 T C -0.003 174.675 174.700 -0.037 0.000 0.972 151 T CA -0.378 61.737 62.100 0.026 0.000 0.967 151 T CB 1.360 70.264 68.868 0.061 0.000 0.926 151 T HN 0.152 nan 8.240 nan 0.000 0.459 152 V N 3.644 123.553 119.914 -0.009 0.000 2.509 152 V HA 0.652 4.776 4.120 0.006 0.000 0.284 152 V C 0.638 176.738 176.094 0.010 0.000 1.047 152 V CA -0.408 61.882 62.300 -0.017 0.000 0.952 152 V CB 1.651 33.460 31.823 -0.023 0.000 0.988 152 V HN 0.910 nan 8.190 nan 0.000 0.469 153 T N 3.732 118.312 114.554 0.043 0.000 2.896 153 T HA 0.641 4.994 4.350 0.006 0.000 0.297 153 T C -1.083 173.792 174.700 0.291 0.000 1.108 153 T CA -0.580 61.616 62.100 0.160 0.000 1.004 153 T CB 1.743 70.691 68.868 0.133 0.000 1.159 153 T HN 0.823 nan 8.240 nan 0.000 0.499 154 N N 0.380 119.286 118.700 0.343 0.000 2.710 154 N HA 0.375 5.119 4.740 0.006 0.000 0.257 154 N C 0.688 175.832 175.510 -0.610 0.000 1.327 154 N CA -0.739 52.349 53.050 0.064 0.000 0.861 154 N CB 1.714 40.167 38.487 -0.057 0.000 1.532 154 N HN 0.602 nan 8.380 nan 0.000 0.499 155 R N -0.135 119.657 120.500 -1.180 0.000 2.122 155 R HA -0.099 4.245 4.340 0.006 0.000 0.236 155 R C -0.017 176.012 176.300 -0.451 0.000 1.129 155 R CA 2.157 57.572 56.100 -1.142 0.000 0.925 155 R CB -0.845 29.069 30.300 -0.643 0.000 0.850 155 R HN 0.736 nan 8.270 nan 0.000 0.431 156 T N -1.661 112.742 114.554 -0.253 0.000 2.743 156 T HA 0.119 4.473 4.350 0.006 0.000 0.293 156 T C 0.702 175.395 174.700 -0.012 0.000 0.945 156 T CA -0.686 61.363 62.100 -0.085 0.000 1.030 156 T CB 1.105 69.933 68.868 -0.067 0.000 0.912 156 T HN 0.280 nan 8.240 nan 0.000 0.483 157 F N 3.864 123.778 119.950 -0.060 0.000 2.015 157 F HA -0.118 4.413 4.527 0.006 0.000 0.297 157 F C 2.572 178.362 175.800 -0.015 0.000 1.141 157 F CA 2.416 60.405 58.000 -0.019 0.000 1.192 157 F CB -1.125 37.874 39.000 -0.002 0.000 0.957 157 F HN 0.781 nan 8.300 nan 0.000 0.491 158 A N 0.281 123.051 122.820 -0.083 0.000 1.916 158 A HA -0.466 3.858 4.320 0.006 0.000 0.224 158 A C 2.331 179.756 177.584 -0.266 0.000 1.366 158 A CA 2.955 54.880 52.037 -0.187 0.000 0.692 158 A CB -1.505 17.491 19.000 -0.007 0.000 0.841 158 A HN 0.620 nan 8.150 nan 0.000 0.480 159 K N -0.806 119.487 120.400 -0.178 0.000 2.044 159 K HA -0.146 4.178 4.320 0.006 0.000 0.210 159 K C 2.189 178.679 176.600 -0.182 0.000 1.049 159 K CA 1.572 57.771 56.287 -0.147 0.000 0.927 159 K CB -0.382 32.053 32.500 -0.107 0.000 0.713 159 K HN 0.468 nan 8.250 nan 0.000 0.443 160 A N 0.863 123.541 122.820 -0.236 0.000 1.930 160 A HA -0.179 4.145 4.320 0.006 0.000 0.217 160 A C 1.962 179.375 177.584 -0.286 0.000 1.175 160 A CA 1.833 53.742 52.037 -0.213 0.000 0.627 160 A CB -0.527 18.377 19.000 -0.160 0.000 0.815 160 A HN 0.499 nan 8.150 nan 0.000 0.443 161 E N 0.284 120.165 120.200 -0.531 0.000 2.106 161 E HA -0.190 4.164 4.350 0.006 0.000 0.192 161 E C 2.066 178.537 176.600 -0.215 0.000 0.984 161 E CA 1.766 57.893 56.400 -0.454 0.000 0.806 161 E CB -0.359 28.911 29.700 -0.717 0.000 0.750 161 E HN 0.719 nan 8.360 nan 0.000 0.458 162 Q N -0.617 119.068 119.800 -0.191 0.000 2.119 162 Q HA -0.096 4.248 4.340 0.006 0.000 0.201 162 Q C 2.050 178.004 176.000 -0.076 0.000 0.972 162 Q CA 1.148 56.888 55.803 -0.105 0.000 0.847 162 Q CB -0.115 28.569 28.738 -0.091 0.000 0.903 162 Q HN 0.269 nan 8.270 nan 0.000 0.433 163 L N 0.429 121.599 121.223 -0.087 0.000 2.109 163 L HA -0.009 4.335 4.340 0.006 0.000 0.207 163 L C 2.081 178.929 176.870 -0.038 0.000 1.086 163 L CA 1.709 56.515 54.840 -0.057 0.000 0.760 163 L CB -0.710 41.314 42.059 -0.059 0.000 0.910 163 L HN 0.095 nan 8.230 nan 0.000 0.437 164 A N -0.640 122.150 122.820 -0.050 0.000 1.877 164 A HA -0.211 4.113 4.320 0.006 0.000 0.216 164 A C 2.135 179.721 177.584 0.003 0.000 1.186 164 A CA 1.738 53.763 52.037 -0.019 0.000 0.620 164 A CB -0.620 18.364 19.000 -0.026 0.000 0.822 164 A HN 0.578 nan 8.150 nan 0.000 0.443 165 E N -0.726 119.467 120.200 -0.010 0.000 2.265 165 E HA -0.159 4.195 4.350 0.006 0.000 0.196 165 E C 1.795 178.410 176.600 0.025 0.000 0.996 165 E CA 0.910 57.315 56.400 0.008 0.000 0.832 165 E CB -0.211 29.487 29.700 -0.003 0.000 0.756 165 E HN 0.509 nan 8.360 nan 0.000 0.491 166 L N 0.599 121.835 121.223 0.022 0.000 2.141 166 L HA -0.104 4.240 4.340 0.006 0.000 0.209 166 L C 2.001 178.934 176.870 0.105 0.000 1.094 166 L CA 1.324 56.190 54.840 0.043 0.000 0.763 166 L CB 0.134 42.202 42.059 0.015 0.000 0.908 166 L HN 0.104 nan 8.230 nan 0.000 0.437 167 V N -4.564 115.416 119.914 0.110 0.000 3.427 167 V HA 0.474 4.598 4.120 0.006 0.000 0.305 167 V C 2.152 178.375 176.094 0.215 0.000 1.412 167 V CA 0.322 62.756 62.300 0.223 0.000 1.086 167 V CB -0.807 31.083 31.823 0.111 0.000 0.964 167 V HN 0.245 nan 8.190 nan 0.000 0.439 168 A N 1.603 124.488 122.820 0.108 0.000 1.940 168 A HA -0.210 4.114 4.320 0.006 0.000 0.221 168 A C 2.476 180.082 177.584 0.037 0.000 1.190 168 A CA 3.032 55.106 52.037 0.063 0.000 0.647 168 A CB -0.958 18.062 19.000 0.034 0.000 0.821 168 A HN 1.180 nan 8.150 nan 0.000 0.457 169 A N -1.433 121.379 122.820 -0.014 0.000 1.877 169 A HA -0.069 4.255 4.320 0.006 0.000 0.216 169 A C 1.843 179.326 177.584 -0.169 0.000 1.186 169 A CA 1.372 53.316 52.037 -0.154 0.000 0.620 169 A CB -0.841 17.962 19.000 -0.328 0.000 0.822 169 A HN 0.637 nan 8.150 nan 0.000 0.443 170 Y N 0.170 120.474 120.300 0.007 0.000 2.621 170 Y HA 0.329 4.881 4.550 0.003 0.000 0.330 170 Y C 1.384 177.289 175.900 0.008 0.000 1.219 170 Y CA 0.413 58.517 58.100 0.007 0.000 1.286 170 Y CB -0.666 37.798 38.460 0.006 0.000 1.053 170 Y HN 0.517 nan 8.280 nan 0.000 0.498 171 G N -0.227 108.636 108.800 0.106 0.000 2.359 171 G HA2 0.065 4.028 3.960 0.006 0.000 0.293 171 G HA3 0.065 4.028 3.960 0.006 0.000 0.293 171 G C -1.736 173.198 174.900 0.057 0.000 1.300 171 G CA -1.262 43.884 45.100 0.075 0.000 0.888 171 G HN -0.073 nan 8.290 nan 0.000 0.541 172 E N 0.010 120.240 120.200 0.049 0.000 1.932 172 E HA 0.487 4.841 4.350 0.006 0.000 0.275 172 E C -0.272 176.360 176.600 0.053 0.000 1.159 172 E CA -0.134 56.294 56.400 0.045 0.000 0.905 172 E CB 0.476 30.201 29.700 0.041 0.000 1.059 172 E HN 0.601 nan 8.360 nan 0.000 0.400 173 V N 6.146 126.092 119.914 0.053 0.000 2.444 173 V HA 0.429 4.553 4.120 0.006 0.000 0.294 173 V C -0.098 176.027 176.094 0.051 0.000 1.022 173 V CA -0.830 61.501 62.300 0.052 0.000 0.850 173 V CB 1.394 33.247 31.823 0.049 0.000 0.992 173 V HN 0.652 nan 8.190 nan 0.000 0.426 174 K N 3.528 123.963 120.400 0.059 0.000 2.395 174 K HA 0.998 5.322 4.320 0.006 0.000 0.245 174 K C -0.857 175.784 176.600 0.069 0.000 1.017 174 K CA -0.933 55.398 56.287 0.072 0.000 0.852 174 K CB 2.795 35.349 32.500 0.090 0.000 1.311 174 K HN 0.670 nan 8.250 nan 0.000 0.452 175 A N 1.168 124.044 122.820 0.095 0.000 2.414 175 A HA 0.526 4.849 4.320 0.006 0.000 0.306 175 A C -1.365 176.376 177.584 0.261 0.000 1.054 175 A CA -0.692 51.397 52.037 0.088 0.000 0.724 175 A CB 1.649 20.601 19.000 -0.080 0.000 1.267 175 A HN 0.706 nan 8.150 nan 0.000 0.418 176 Q N -0.038 119.916 119.800 0.256 0.000 2.418 176 Q HA 0.628 4.971 4.340 0.006 0.000 0.282 176 Q C -0.695 175.529 176.000 0.372 0.000 1.044 176 Q CA -0.874 55.139 55.803 0.350 0.000 0.813 176 Q CB 2.572 31.440 28.738 0.217 0.000 1.428 176 Q HN 1.066 nan 8.270 nan 0.000 0.402 177 A N 0.796 123.859 122.820 0.405 0.000 2.302 177 A HA 0.423 4.747 4.320 0.006 0.000 0.285 177 A C 0.183 177.986 177.584 0.365 0.000 1.105 177 A CA -0.262 51.996 52.037 0.369 0.000 0.816 177 A CB 0.044 19.209 19.000 0.276 0.000 1.067 177 A HN 0.727 nan 8.150 nan 0.000 0.489 178 F N 0.885 120.887 119.950 0.086 0.000 2.063 178 F HA -0.299 4.232 4.527 0.006 0.000 0.297 178 F C 2.512 178.349 175.800 0.061 0.000 1.099 178 F CA 2.534 60.574 58.000 0.066 0.000 1.220 178 F CB -0.600 38.437 39.000 0.060 0.000 0.972 178 F HN 0.823 nan 8.300 nan 0.000 0.487 179 E N -0.247 120.108 120.200 0.259 0.000 2.472 179 E HA -0.203 4.151 4.350 0.006 0.000 0.200 179 E C 1.551 178.210 176.600 0.099 0.000 1.046 179 E CA 1.092 57.579 56.400 0.145 0.000 0.871 179 E CB -0.550 29.214 29.700 0.107 0.000 0.806 179 E HN 0.595 nan 8.360 nan 0.000 0.533 180 Q N 0.465 120.332 119.800 0.111 0.000 2.396 180 Q HA 0.209 4.553 4.340 0.006 0.000 0.209 180 Q C 0.416 176.465 176.000 0.082 0.000 0.906 180 Q CA -0.116 55.734 55.803 0.079 0.000 0.927 180 Q CB 0.424 29.210 28.738 0.079 0.000 1.069 180 Q HN 0.290 nan 8.270 nan 0.000 0.523 181 L N 2.719 123.996 121.223 0.090 0.000 2.623 181 L HA 0.023 4.367 4.340 0.006 0.000 0.281 181 L C 0.176 177.082 176.870 0.061 0.000 1.150 181 L CA 0.295 55.188 54.840 0.088 0.000 0.965 181 L CB -0.009 42.069 42.059 0.032 0.000 1.303 181 L HN -0.127 nan 8.230 nan 0.000 0.467 182 K N 4.964 125.399 120.400 0.059 0.000 3.237 182 K HA 0.266 4.590 4.320 0.006 0.000 0.197 182 K C -0.564 176.031 176.600 -0.009 0.000 1.133 182 K CA -0.129 56.169 56.287 0.018 0.000 0.944 182 K CB 0.927 33.434 32.500 0.012 0.000 0.952 182 K HN 0.694 nan 8.250 nan 0.000 0.515 183 Q N -1.681 118.111 119.800 -0.014 0.000 2.633 183 Q HA 0.375 4.719 4.340 0.006 0.000 0.289 183 Q C -0.944 174.971 176.000 -0.141 0.000 0.940 183 Q CA -0.870 54.867 55.803 -0.111 0.000 0.785 183 Q CB 0.851 29.474 28.738 -0.191 0.000 1.467 183 Q HN 0.059 nan 8.270 nan 0.000 0.401 184 S N 0.154 115.737 115.700 -0.195 0.000 2.632 184 S HA 0.671 5.145 4.470 0.006 0.000 0.271 184 S C -0.939 173.464 174.600 -0.329 0.000 1.260 184 S CA -0.353 57.766 58.200 -0.135 0.000 1.010 184 S CB 0.352 63.506 63.200 -0.077 0.000 0.965 184 S HN 0.494 nan 8.310 nan 0.000 0.534 185 Y N -0.422 119.843 120.300 -0.058 0.000 2.512 185 Y HA 0.347 4.900 4.550 0.005 0.000 0.348 185 Y C 0.661 176.564 175.900 0.005 0.000 0.990 185 Y CA -1.014 57.070 58.100 -0.027 0.000 1.033 185 Y CB 1.635 40.072 38.460 -0.038 0.000 1.259 185 Y HN 0.557 nan 8.280 nan 0.000 0.461 186 D N 0.742 121.232 120.400 0.149 0.000 2.117 186 D HA -0.017 4.627 4.640 0.006 0.000 0.198 186 D C -0.229 176.152 176.300 0.135 0.000 0.982 186 D CA 1.474 55.539 54.000 0.109 0.000 0.828 186 D CB 0.289 41.136 40.800 0.079 0.000 0.967 186 D HN 0.111 nan 8.370 nan 0.000 0.464 187 V N 1.230 121.238 119.914 0.157 0.000 2.623 187 V HA 0.307 4.431 4.120 0.006 0.000 0.304 187 V C -0.745 175.433 176.094 0.140 0.000 1.054 187 V CA -0.783 61.605 62.300 0.146 0.000 0.882 187 V CB 2.273 34.159 31.823 0.105 0.000 1.002 187 V HN -0.168 nan 8.190 nan 0.000 0.424 188 I N 5.844 126.521 120.570 0.179 0.000 2.406 188 I HA 0.523 4.697 4.170 0.006 0.000 0.290 188 I C -0.280 175.962 176.117 0.208 0.000 0.999 188 I CA -0.185 61.211 61.300 0.159 0.000 1.124 188 I CB 1.666 39.814 38.000 0.247 0.000 1.289 188 I HN 0.406 nan 8.210 nan 0.000 0.441 189 I N 5.297 125.923 120.570 0.093 0.000 2.389 189 I HA 0.334 4.508 4.170 0.006 0.000 0.288 189 I C -0.305 175.788 176.117 -0.040 0.000 0.999 189 I CA -0.710 60.636 61.300 0.077 0.000 1.129 189 I CB 1.560 39.567 38.000 0.012 0.000 1.288 189 I HN 0.470 nan 8.210 nan 0.000 0.444 190 N N 3.790 122.404 118.700 -0.143 0.000 2.439 190 N HA 0.144 4.888 4.740 0.006 0.000 0.249 190 N C 0.588 176.009 175.510 -0.149 0.000 1.003 190 N CA -0.252 52.585 53.050 -0.354 0.000 0.942 190 N CB 1.096 39.017 38.487 -0.943 0.000 1.115 190 N HN 0.596 nan 8.380 nan 0.000 0.505 191 S N 0.677 116.322 115.700 -0.092 0.000 2.540 191 S HA 0.052 4.526 4.470 0.006 0.000 0.218 191 S C 0.824 175.404 174.600 -0.034 0.000 0.977 191 S CA -0.128 58.050 58.200 -0.037 0.000 0.918 191 S CB -0.613 62.574 63.200 -0.022 0.000 0.806 191 S HN 0.597 nan 8.310 nan 0.000 0.496 192 T N -0.598 113.925 114.554 -0.051 0.000 2.788 192 T HA 0.456 4.810 4.350 0.006 0.000 0.280 192 T C 0.740 175.420 174.700 -0.034 0.000 0.984 192 T CA -0.310 61.776 62.100 -0.024 0.000 0.972 192 T CB 1.072 69.946 68.868 0.010 0.000 1.039 192 T HN 0.028 nan 8.240 nan 0.000 0.530 193 S N -0.301 115.387 115.700 -0.021 0.000 2.540 193 S HA 0.347 4.821 4.470 0.006 0.000 0.218 193 S C 2.225 176.814 174.600 -0.018 0.000 0.977 193 S CA -0.012 58.172 58.200 -0.027 0.000 0.918 193 S CB -0.386 62.798 63.200 -0.028 0.000 0.806 193 S HN 0.860 nan 8.310 nan 0.000 0.496 194 A N 1.606 124.424 122.820 -0.004 0.000 1.997 194 A HA -0.160 4.164 4.320 0.006 0.000 0.221 194 A C 2.197 179.788 177.584 0.012 0.000 1.172 194 A CA 2.024 54.066 52.037 0.009 0.000 0.645 194 A CB -0.887 18.133 19.000 0.033 0.000 0.813 194 A HN 0.469 nan 8.150 nan 0.000 0.454 195 S N -1.031 114.679 115.700 0.017 0.000 2.447 195 S HA 0.003 4.477 4.470 0.006 0.000 0.233 195 S C 1.757 176.360 174.600 0.004 0.000 1.006 195 S CA 1.094 59.317 58.200 0.038 0.000 0.957 195 S CB -0.430 62.809 63.200 0.066 0.000 0.773 195 S HN 0.532 nan 8.310 nan 0.000 0.507 196 L N 0.522 121.731 121.223 -0.022 0.000 2.127 196 L HA 0.043 4.387 4.340 0.006 0.000 0.203 196 L C 1.909 178.764 176.870 -0.025 0.000 1.080 196 L CA 0.911 55.728 54.840 -0.039 0.000 0.768 196 L CB -0.445 41.578 42.059 -0.060 0.000 0.924 196 L HN 0.197 nan 8.230 nan 0.000 0.444 197 D N 0.032 120.421 120.400 -0.018 0.000 2.347 197 D HA -0.014 4.630 4.640 0.006 0.000 0.215 197 D C 1.603 177.896 176.300 -0.011 0.000 0.976 197 D CA 1.240 55.231 54.000 -0.015 0.000 0.884 197 D CB 0.474 41.267 40.800 -0.013 0.000 0.915 197 D HN 0.449 nan 8.370 nan 0.000 0.526 198 G N 1.001 109.796 108.800 -0.007 0.000 2.176 198 G HA2 -0.224 3.739 3.960 0.006 0.000 0.232 198 G HA3 -0.224 3.739 3.960 0.006 0.000 0.232 198 G C 0.124 175.013 174.900 -0.018 0.000 0.986 198 G CA -0.225 44.871 45.100 -0.008 0.000 0.643 198 G HN 0.343 nan 8.290 nan 0.000 0.522 199 E N -0.394 119.796 120.200 -0.016 0.000 2.222 199 E HA 0.737 5.091 4.350 0.006 0.000 0.267 199 E C 0.065 176.640 176.600 -0.041 0.000 0.963 199 E CA -0.792 55.587 56.400 -0.036 0.000 0.837 199 E CB 1.617 31.304 29.700 -0.022 0.000 1.183 199 E HN 0.247 nan 8.360 nan 0.000 0.403 200 L N 2.019 123.169 121.223 -0.121 0.000 2.330 200 L HA 0.498 4.842 4.340 0.006 0.000 0.271 200 L C -2.096 174.706 176.870 -0.114 0.000 1.013 200 L CA -2.155 52.561 54.840 -0.208 0.000 0.816 200 L CB 1.159 42.815 42.059 -0.671 0.000 1.287 200 L HN 0.347 nan 8.230 nan 0.000 0.435 201 P HA 0.115 nan 4.420 nan 0.000 0.275 201 P C -0.687 176.656 177.300 0.071 0.000 1.228 201 P CA -0.499 62.681 63.100 0.132 0.000 0.786 201 P CB 0.999 32.712 31.700 0.022 0.000 0.927 202 A N 3.909 126.907 122.820 0.296 0.000 3.052 202 A HA 0.251 4.575 4.320 0.006 0.000 0.266 202 A C 0.426 178.143 177.584 0.222 0.000 1.855 202 A CA -0.052 52.124 52.037 0.232 0.000 1.473 202 A CB -1.568 17.580 19.000 0.247 0.000 1.038 202 A HN 0.460 nan 8.150 nan 0.000 0.619 203 I N 0.527 121.156 120.570 0.099 0.000 2.465 203 I HA 0.188 4.361 4.170 0.006 0.000 0.291 203 I C -0.331 175.911 176.117 0.208 0.000 1.014 203 I CA -0.919 60.419 61.300 0.063 0.000 1.093 203 I CB 1.864 39.802 38.000 -0.103 0.000 1.267 203 I HN 0.308 nan 8.210 nan 0.000 0.431 204 D N 8.612 129.072 120.400 0.101 0.000 2.425 204 D HA 0.058 4.702 4.640 0.006 0.000 0.247 204 D C -1.593 174.677 176.300 -0.049 0.000 1.147 204 D CA -1.395 52.650 54.000 0.075 0.000 0.879 204 D CB 1.591 42.409 40.800 0.031 0.000 1.179 204 D HN 0.267 nan 8.370 nan 0.000 0.456 205 P HA -0.115 nan 4.420 nan 0.000 0.236 205 P C 1.386 178.411 177.300 -0.459 0.000 1.172 205 P CA 0.135 62.883 63.100 -0.586 0.000 0.759 205 P CB 0.196 31.152 31.700 -1.240 0.000 0.843 206 V N 1.233 120.993 119.914 -0.256 0.000 2.720 206 V HA -0.200 3.924 4.120 0.006 0.000 0.256 206 V C 2.243 178.227 176.094 -0.183 0.000 1.082 206 V CA 1.108 63.314 62.300 -0.157 0.000 1.101 206 V CB -1.129 30.646 31.823 -0.080 0.000 0.693 206 V HN 0.099 nan 8.190 nan 0.000 0.479 207 I N -2.729 117.648 120.570 -0.322 0.000 2.567 207 I HA -0.064 4.110 4.170 0.006 0.000 0.257 207 I C 0.674 176.588 176.117 -0.338 0.000 1.184 207 I CA 0.836 61.955 61.300 -0.302 0.000 1.451 207 I CB -0.647 37.065 38.000 -0.480 0.000 1.089 207 I HN 0.174 nan 8.210 nan 0.000 0.441 208 F N 1.336 121.178 119.950 -0.179 0.000 2.385 208 F HA 0.616 5.147 4.527 0.006 0.000 0.336 208 F C 0.609 176.348 175.800 -0.101 0.000 1.100 208 F CA -0.512 57.391 58.000 -0.162 0.000 1.116 208 F CB 1.256 40.082 39.000 -0.290 0.000 1.166 208 F HN -0.067 nan 8.300 nan 0.000 0.511 209 S N -0.371 115.409 115.700 0.134 0.000 2.671 209 S HA 0.347 4.821 4.470 0.006 0.000 0.277 209 S C 0.693 175.322 174.600 0.048 0.000 1.165 209 S CA -0.055 58.182 58.200 0.061 0.000 0.822 209 S CB 1.073 64.289 63.200 0.027 0.000 1.150 209 S HN 0.681 nan 8.310 nan 0.000 0.479 210 S N 1.439 117.152 115.700 0.022 0.000 2.465 210 S HA -0.149 4.325 4.470 0.006 0.000 0.241 210 S C 1.532 176.143 174.600 0.017 0.000 1.000 210 S CA 1.303 59.509 58.200 0.010 0.000 0.964 210 S CB -0.580 62.620 63.200 0.001 0.000 0.763 210 S HN 0.783 nan 8.310 nan 0.000 0.512 211 R N 0.679 121.196 120.500 0.028 0.000 2.282 211 R HA 0.306 4.649 4.340 0.006 0.000 0.195 211 R C 0.129 176.462 176.300 0.055 0.000 0.909 211 R CA 0.122 56.242 56.100 0.033 0.000 1.039 211 R CB -0.266 30.048 30.300 0.024 0.000 1.015 211 R HN 0.207 nan 8.270 nan 0.000 0.513 212 S N 1.234 116.980 115.700 0.077 0.000 2.560 212 S HA 0.165 4.639 4.470 0.006 0.000 0.284 212 S C -0.215 174.458 174.600 0.121 0.000 1.327 212 S CA -0.369 57.903 58.200 0.121 0.000 1.055 212 S CB 1.740 65.051 63.200 0.185 0.000 0.868 212 S HN 0.085 nan 8.310 nan 0.000 0.506 213 V N 3.001 123.001 119.914 0.144 0.000 2.384 213 V HA 0.316 4.440 4.120 0.006 0.000 0.287 213 V C -0.001 176.221 176.094 0.214 0.000 1.020 213 V CA -0.767 61.623 62.300 0.150 0.000 0.850 213 V CB 1.213 33.118 31.823 0.137 0.000 0.987 213 V HN 1.041 nan 8.190 nan 0.000 0.436 214 C N 6.791 126.227 119.300 0.226 0.000 2.303 214 C HA 0.694 5.158 4.460 0.006 0.000 0.326 214 C C -0.787 174.403 174.990 0.333 0.000 1.285 214 C CA -0.597 58.617 59.018 0.327 0.000 1.675 214 C CB 0.001 27.907 27.740 0.277 0.000 2.289 214 C HN 0.843 nan 8.230 nan 0.000 0.512 215 Y N 4.519 124.962 120.300 0.238 0.000 2.331 215 Y HA 0.501 5.056 4.550 0.008 0.000 0.334 215 Y C -0.362 175.618 175.900 0.133 0.000 0.960 215 Y CA -0.218 57.981 58.100 0.165 0.000 1.130 215 Y CB 0.878 39.401 38.460 0.104 0.000 1.164 215 Y HN 0.774 nan 8.280 nan 0.000 0.458 216 D N 5.059 125.468 120.400 0.015 0.000 2.217 216 D HA 0.244 4.888 4.640 0.006 0.000 0.243 216 D C 0.425 176.757 176.300 0.053 0.000 1.054 216 D CA -0.315 53.708 54.000 0.038 0.000 0.838 216 D CB 1.534 42.388 40.800 0.090 0.000 1.162 216 D HN 0.769 nan 8.370 nan 0.000 0.472 217 M N 1.859 121.540 119.600 0.136 0.000 2.394 217 M HA 0.012 4.496 4.480 0.006 0.000 0.264 217 M C 0.567 176.947 176.300 0.134 0.000 1.073 217 M CA 0.681 56.100 55.300 0.199 0.000 1.111 217 M CB 0.050 32.739 32.600 0.149 0.000 1.401 217 M HN 0.296 nan 8.290 nan 0.000 0.448 218 M N 0.100 119.723 119.600 0.038 0.000 2.283 218 M HA 0.308 4.792 4.480 0.006 0.000 0.314 218 M C -0.434 175.876 176.300 0.018 0.000 1.153 218 M CA -0.355 54.910 55.300 -0.058 0.000 1.084 218 M CB 0.234 32.778 32.600 -0.093 0.000 1.468 218 M HN 0.105 nan 8.290 nan 0.000 0.474 219 Y N -2.024 118.271 120.300 -0.007 0.000 2.625 219 Y HA 0.883 5.437 4.550 0.006 0.000 0.338 219 Y C -0.312 175.574 175.900 -0.024 0.000 1.123 219 Y CA -1.009 57.075 58.100 -0.027 0.000 1.046 219 Y CB 1.389 39.826 38.460 -0.038 0.000 1.299 219 Y HN 0.868 nan 8.280 nan 0.000 0.464 220 G N 0.771 109.680 108.800 0.183 0.000 2.341 220 G HA2 0.274 4.237 3.960 0.006 0.000 0.299 220 G HA3 0.274 4.237 3.960 0.006 0.000 0.299 220 G C -2.092 172.832 174.900 0.040 0.000 1.274 220 G CA -1.349 43.807 45.100 0.094 0.000 0.853 220 G HN 0.773 nan 8.290 nan 0.000 0.493 221 K N 0.358 120.764 120.400 0.010 0.000 2.350 221 K HA 0.483 4.807 4.320 0.006 0.000 0.279 221 K C 1.050 177.630 176.600 -0.032 0.000 1.027 221 K CA 1.107 57.381 56.287 -0.021 0.000 0.969 221 K CB 0.239 32.729 32.500 -0.017 0.000 0.954 221 K HN 2.083 nan 8.250 nan 0.000 0.474 222 G N 2.464 111.214 108.800 -0.085 0.000 2.569 222 G HA2 -0.320 3.644 3.960 0.006 0.000 0.259 222 G HA3 -0.320 3.644 3.960 0.006 0.000 0.259 222 G C -1.015 173.777 174.900 -0.180 0.000 1.263 222 G CA -0.027 45.000 45.100 -0.122 0.000 0.928 222 G HN 0.623 nan 8.290 nan 0.000 0.572 223 Y N 1.383 121.688 120.300 0.008 0.000 2.320 223 Y HA 0.528 5.081 4.550 0.006 0.000 0.324 223 Y C 1.572 177.490 175.900 0.030 0.000 1.190 223 Y CA 0.187 58.296 58.100 0.014 0.000 1.215 223 Y CB 1.319 39.782 38.460 0.005 0.000 1.221 223 Y HN 0.869 nan 8.280 nan 0.000 0.486 224 T N -1.786 112.892 114.554 0.205 0.000 2.813 224 T HA 0.151 4.505 4.350 0.006 0.000 0.297 224 T C 1.382 176.190 174.700 0.180 0.000 1.036 224 T CA -0.225 61.969 62.100 0.157 0.000 1.044 224 T CB 0.845 69.804 68.868 0.151 0.000 0.993 224 T HN 0.636 nan 8.240 nan 0.000 0.535 225 V N -0.480 119.522 119.914 0.147 0.000 2.332 225 V HA -0.065 4.059 4.120 0.006 0.000 0.248 225 V C 2.130 178.344 176.094 0.201 0.000 1.055 225 V CA 1.759 64.138 62.300 0.132 0.000 1.038 225 V CB -1.749 30.120 31.823 0.078 0.000 0.651 225 V HN 0.826 nan 8.190 nan 0.000 0.450 226 F N 2.549 122.574 119.950 0.126 0.000 2.171 226 F HA -0.099 4.432 4.527 0.006 0.000 0.300 226 F C 2.228 178.154 175.800 0.210 0.000 1.090 226 F CA 2.177 60.317 58.000 0.233 0.000 1.293 226 F CB -0.362 38.764 39.000 0.212 0.000 1.013 226 F HN 0.201 nan 8.300 nan 0.000 0.486 227 N N 0.162 119.010 118.700 0.248 0.000 2.270 227 N HA -0.121 4.622 4.740 0.006 0.000 0.181 227 N C 1.731 177.191 175.510 -0.083 0.000 1.016 227 N CA 1.135 54.239 53.050 0.089 0.000 0.870 227 N CB -0.424 38.197 38.487 0.224 0.000 0.979 227 N HN 0.499 nan 8.380 nan 0.000 0.431 228 Q N -0.991 118.802 119.800 -0.013 0.000 2.079 228 Q HA -0.131 4.213 4.340 0.006 0.000 0.200 228 Q C 1.686 177.634 176.000 -0.088 0.000 0.974 228 Q CA 0.984 56.731 55.803 -0.093 0.000 0.840 228 Q CB -0.185 28.554 28.738 0.002 0.000 0.898 228 Q HN 0.427 nan 8.270 nan 0.000 0.430 229 W N 1.325 122.470 121.300 -0.257 0.000 2.358 229 W HA -0.136 4.527 4.660 0.006 0.000 0.303 229 W C 2.238 178.457 176.519 -0.499 0.000 1.208 229 W CA 1.695 58.873 57.345 -0.279 0.000 1.274 229 W CB -0.461 28.854 29.460 -0.243 0.000 1.138 229 W HN 0.102 nan 8.180 nan 0.000 0.515 230 A N 0.651 122.977 122.820 -0.824 0.000 1.877 230 A HA -0.186 4.138 4.320 0.006 0.000 0.216 230 A C 2.059 179.213 177.584 -0.717 0.000 1.186 230 A CA 1.869 53.087 52.037 -1.364 0.000 0.620 230 A CB -0.789 17.620 19.000 -0.984 0.000 0.822 230 A HN 0.373 nan 8.150 nan 0.000 0.443 231 R N -0.492 119.731 120.500 -0.462 0.000 2.120 231 R HA -0.154 4.190 4.340 0.006 0.000 0.234 231 R C 2.382 178.483 176.300 -0.332 0.000 1.123 231 R CA 1.544 57.430 56.100 -0.356 0.000 0.975 231 R CB -0.332 29.740 30.300 -0.380 0.000 0.866 231 R HN 0.694 nan 8.270 nan 0.000 0.446 232 Q N -0.420 119.159 119.800 -0.367 0.000 2.124 232 Q HA -0.162 4.182 4.340 0.006 0.000 0.202 232 Q C 0.715 176.366 176.000 -0.582 0.000 0.977 232 Q CA 1.397 56.938 55.803 -0.438 0.000 0.850 232 Q CB -0.017 28.440 28.738 -0.469 0.000 0.901 232 Q HN 0.604 nan 8.270 nan 0.000 0.429 233 H N -1.255 117.611 119.070 -0.340 0.000 2.537 233 H HA 0.264 4.824 4.556 0.006 0.000 0.295 233 H C 0.560 175.777 175.328 -0.185 0.000 1.054 233 H CA 0.336 56.234 56.048 -0.249 0.000 1.156 233 H CB 0.401 30.002 29.762 -0.269 0.000 1.468 233 H HN 0.365 nan 8.280 nan 0.000 0.551 234 G N 1.329 110.041 108.800 -0.147 0.000 2.273 234 G HA2 -0.338 3.625 3.960 0.006 0.000 0.280 234 G HA3 -0.338 3.625 3.960 0.006 0.000 0.280 234 G C 0.629 175.482 174.900 -0.079 0.000 1.047 234 G CA 0.100 45.137 45.100 -0.105 0.000 0.869 234 G HN 0.688 nan 8.290 nan 0.000 0.502 235 C N -1.574 117.653 119.300 -0.123 0.000 2.689 235 C HA 0.765 5.229 4.460 0.006 0.000 0.409 235 C C 2.081 177.047 174.990 -0.040 0.000 1.293 235 C CA 0.249 59.231 59.018 -0.060 0.000 2.136 235 C CB 0.924 28.604 27.740 -0.100 0.000 2.719 235 C HN 1.569 nan 8.230 nan 0.000 0.644 236 A N 1.204 124.026 122.820 0.003 0.000 2.016 236 A HA 0.145 4.469 4.320 0.006 0.000 0.217 236 A C 0.998 178.593 177.584 0.018 0.000 1.162 236 A CA 1.254 53.296 52.037 0.009 0.000 0.662 236 A CB -0.263 18.752 19.000 0.025 0.000 0.812 236 A HN 0.984 nan 8.150 nan 0.000 0.450 237 Q N -1.543 118.277 119.800 0.033 0.000 2.313 237 Q HA 0.557 4.901 4.340 0.006 0.000 0.260 237 Q C -1.811 174.233 176.000 0.072 0.000 0.972 237 Q CA -0.383 55.453 55.803 0.054 0.000 0.886 237 Q CB 1.780 30.560 28.738 0.070 0.000 1.373 237 Q HN 0.356 nan 8.270 nan 0.000 0.416 238 A N 4.960 127.829 122.820 0.082 0.000 2.318 238 A HA 0.832 5.156 4.320 0.006 0.000 0.317 238 A C -1.015 176.634 177.584 0.109 0.000 1.159 238 A CA -0.503 51.597 52.037 0.105 0.000 0.799 238 A CB 0.666 19.722 19.000 0.094 0.000 1.194 238 A HN 0.679 nan 8.150 nan 0.000 0.479 239 I N 2.171 122.763 120.570 0.036 0.000 2.647 239 I HA 0.352 4.526 4.170 0.006 0.000 0.295 239 I C -0.883 175.040 176.117 -0.324 0.000 1.078 239 I CA -0.874 60.356 61.300 -0.116 0.000 1.048 239 I CB 2.488 40.414 38.000 -0.125 0.000 1.239 239 I HN 0.835 nan 8.210 nan 0.000 0.421 240 D N 3.328 123.561 120.400 -0.278 0.000 2.440 240 D HA 0.273 4.917 4.640 0.006 0.000 0.258 240 D C 0.960 177.042 176.300 -0.364 0.000 1.092 240 D CA -0.716 53.139 54.000 -0.241 0.000 1.016 240 D CB 1.223 42.002 40.800 -0.035 0.000 1.141 240 D HN 0.599 nan 8.370 nan 0.000 0.552 241 G N -0.700 108.049 108.800 -0.084 0.000 3.026 241 G HA2 -0.020 3.944 3.960 0.006 0.000 0.208 241 G HA3 -0.020 3.944 3.960 0.006 0.000 0.208 241 G C 1.062 176.029 174.900 0.111 0.000 1.169 241 G CA -0.085 45.086 45.100 0.120 0.000 0.788 241 G HN 0.352 nan 8.290 nan 0.000 0.533 242 L N 1.393 122.569 121.223 -0.078 0.000 2.079 242 L HA 0.087 4.431 4.340 0.006 0.000 0.210 242 L C 2.656 179.439 176.870 -0.145 0.000 1.081 242 L CA 2.189 56.824 54.840 -0.342 0.000 0.752 242 L CB -0.709 41.141 42.059 -0.349 0.000 0.896 242 L HN 0.154 nan 8.230 nan 0.000 0.433 243 G N -1.015 107.771 108.800 -0.023 0.000 2.422 243 G HA2 -0.323 3.640 3.960 0.006 0.000 0.218 243 G HA3 -0.323 3.640 3.960 0.006 0.000 0.218 243 G C 1.650 176.605 174.900 0.092 0.000 1.146 243 G CA 0.886 46.013 45.100 0.045 0.000 0.769 243 G HN 0.459 nan 8.290 nan 0.000 0.547 244 M N -0.262 119.442 119.600 0.174 0.000 2.117 244 M HA -0.006 4.478 4.480 0.006 0.000 0.262 244 M C 2.360 178.719 176.300 0.099 0.000 1.065 244 M CA 1.333 56.728 55.300 0.158 0.000 1.114 244 M CB -0.133 32.610 32.600 0.238 0.000 1.361 244 M HN 0.237 nan 8.290 nan 0.000 0.408 245 L N 0.177 121.445 121.223 0.075 0.000 1.989 245 L HA -0.144 4.200 4.340 0.006 0.000 0.211 245 L C 2.111 179.006 176.870 0.041 0.000 1.071 245 L CA 1.752 56.624 54.840 0.054 0.000 0.749 245 L CB -0.825 41.213 42.059 -0.035 0.000 0.890 245 L HN 0.194 nan 8.230 nan 0.000 0.431 246 V N 0.019 119.937 119.914 0.007 0.000 2.427 246 V HA -0.150 3.974 4.120 0.006 0.000 0.248 246 V C 2.598 178.750 176.094 0.096 0.000 1.051 246 V CA 1.591 63.917 62.300 0.043 0.000 1.048 246 V CB -1.541 30.290 31.823 0.013 0.000 0.666 246 V HN 0.638 nan 8.190 nan 0.000 0.456 247 G N 0.777 109.611 108.800 0.057 0.000 2.421 247 G HA2 -0.329 3.635 3.960 0.006 0.000 0.216 247 G HA3 -0.329 3.635 3.960 0.006 0.000 0.216 247 G C 1.463 176.377 174.900 0.023 0.000 1.171 247 G CA 1.127 46.245 45.100 0.030 0.000 0.775 247 G HN 0.661 nan 8.290 nan 0.000 0.543 248 Q N 0.838 120.667 119.800 0.049 0.000 2.170 248 Q HA 0.272 4.616 4.340 0.006 0.000 0.203 248 Q C 2.352 178.396 176.000 0.073 0.000 0.976 248 Q CA 1.948 57.782 55.803 0.051 0.000 0.858 248 Q CB -0.761 28.022 28.738 0.075 0.000 0.907 248 Q HN 0.356 nan 8.270 nan 0.000 0.433 249 A N 1.242 124.134 122.820 0.121 0.000 1.873 249 A HA 0.091 4.415 4.320 0.006 0.000 0.215 249 A C 2.450 180.089 177.584 0.093 0.000 1.186 249 A CA 1.874 54.032 52.037 0.202 0.000 0.616 249 A CB -1.238 17.841 19.000 0.132 0.000 0.823 249 A HN 0.595 nan 8.150 nan 0.000 0.442 250 A N -0.327 122.440 122.820 -0.088 0.000 1.902 250 A HA -0.158 4.166 4.320 0.006 0.000 0.217 250 A C 1.939 179.407 177.584 -0.194 0.000 1.181 250 A CA 1.728 53.519 52.037 -0.409 0.000 0.623 250 A CB -0.428 18.350 19.000 -0.370 0.000 0.818 250 A HN 0.478 nan 8.150 nan 0.000 0.443 251 E N 0.338 120.472 120.200 -0.109 0.000 2.051 251 E HA -0.115 4.239 4.350 0.006 0.000 0.192 251 E C 2.381 178.885 176.600 -0.160 0.000 0.991 251 E CA 1.454 57.794 56.400 -0.101 0.000 0.799 251 E CB -0.587 29.070 29.700 -0.072 0.000 0.748 251 E HN 0.577 nan 8.360 nan 0.000 0.449 252 S N 0.892 116.466 115.700 -0.209 0.000 2.356 252 S HA -0.130 4.344 4.470 0.006 0.000 0.223 252 S C 1.720 175.878 174.600 -0.737 0.000 1.032 252 S CA 0.914 58.770 58.200 -0.573 0.000 1.005 252 S CB -0.444 62.410 63.200 -0.577 0.000 0.867 252 S HN 0.244 nan 8.310 nan 0.000 0.449 253 F N 2.076 121.821 119.950 -0.342 0.000 2.095 253 F HA -0.149 4.381 4.527 0.005 0.000 0.298 253 F C 2.360 178.117 175.800 -0.072 0.000 1.104 253 F CA 1.784 59.762 58.000 -0.037 0.000 1.232 253 F CB -0.362 38.588 39.000 -0.084 0.000 0.987 253 F HN 0.138 nan 8.300 nan 0.000 0.475 254 M N -0.423 119.238 119.600 0.102 0.000 2.067 254 M HA -0.195 4.289 4.480 0.006 0.000 0.260 254 M C 2.241 178.532 176.300 -0.015 0.000 1.069 254 M CA 1.878 57.210 55.300 0.054 0.000 1.117 254 M CB -0.496 32.105 32.600 0.003 0.000 1.334 254 M HN 0.355 nan 8.290 nan 0.000 0.407 255 L N 0.436 121.598 121.223 -0.103 0.000 2.051 255 L HA -0.246 4.098 4.340 0.006 0.000 0.214 255 L C 1.919 178.813 176.870 0.039 0.000 1.076 255 L CA 2.101 56.888 54.840 -0.089 0.000 0.758 255 L CB -0.985 40.944 42.059 -0.216 0.000 0.890 255 L HN 0.525 nan 8.230 nan 0.000 0.433 256 W N -0.425 120.881 121.300 0.010 0.000 2.443 256 W HA 0.026 4.691 4.660 0.009 0.000 0.296 256 W C 2.424 178.909 176.519 -0.058 0.000 1.202 256 W CA 0.319 57.674 57.345 0.017 0.000 1.312 256 W CB -0.742 28.707 29.460 -0.018 0.000 1.120 256 W HN 0.128 nan 8.180 nan 0.000 0.536 257 R N -0.245 120.275 120.500 0.034 0.000 2.312 257 R HA 0.172 4.515 4.340 0.006 0.000 0.205 257 R C 1.651 177.968 176.300 0.029 0.000 0.904 257 R CA 0.700 56.765 56.100 -0.058 0.000 1.052 257 R CB -0.683 29.394 30.300 -0.372 0.000 1.014 257 R HN 0.249 nan 8.270 nan 0.000 0.503 258 G N 1.263 110.093 108.800 0.050 0.000 2.168 258 G HA2 -0.269 3.694 3.960 0.006 0.000 0.263 258 G HA3 -0.269 3.694 3.960 0.006 0.000 0.263 258 G C -0.006 174.932 174.900 0.063 0.000 0.977 258 G CA 0.438 45.571 45.100 0.054 0.000 0.659 258 G HN 0.242 nan 8.290 nan 0.000 0.533 259 L N -1.164 120.118 121.223 0.099 0.000 2.393 259 L HA 0.680 5.024 4.340 0.006 0.000 0.260 259 L C 0.326 177.279 176.870 0.139 0.000 1.002 259 L CA -1.216 53.694 54.840 0.116 0.000 0.818 259 L CB 2.212 44.367 42.059 0.160 0.000 1.369 259 L HN 0.147 nan 8.230 nan 0.000 0.412 260 R N 2.756 123.279 120.500 0.038 0.000 2.393 260 R HA 0.571 4.915 4.340 0.006 0.000 0.310 260 R C -2.593 173.607 176.300 -0.166 0.000 0.968 260 R CA -1.304 54.759 56.100 -0.061 0.000 0.867 260 R CB 1.624 31.879 30.300 -0.075 0.000 1.124 260 R HN 0.336 nan 8.270 nan 0.000 0.450 261 P HA 0.296 nan 4.420 nan 0.000 0.290 261 P C -0.487 176.619 177.300 -0.323 0.000 1.283 261 P CA -0.475 62.339 63.100 -0.477 0.000 0.869 261 P CB 1.627 32.682 31.700 -1.075 0.000 1.100 262 G N -0.066 108.653 108.800 -0.136 0.000 2.569 262 G HA2 0.371 4.335 3.960 0.006 0.000 0.249 262 G HA3 0.371 4.335 3.960 0.006 0.000 0.249 262 G C 0.787 175.702 174.900 0.025 0.000 1.216 262 G CA 0.021 45.087 45.100 -0.057 0.000 0.845 262 G HN 0.616 nan 8.290 nan 0.000 0.568 263 T N -2.155 112.415 114.554 0.027 0.000 2.959 263 T HA 0.170 4.524 4.350 0.006 0.000 0.254 263 T C 1.772 176.490 174.700 0.030 0.000 1.003 263 T CA 0.024 62.170 62.100 0.076 0.000 0.950 263 T CB 0.177 69.080 68.868 0.058 0.000 1.090 263 T HN 0.417 nan 8.240 nan 0.000 0.503 264 K N 1.592 121.999 120.400 0.010 0.000 2.057 264 K HA -0.117 4.206 4.320 0.006 0.000 0.207 264 K C 2.702 179.298 176.600 -0.006 0.000 1.049 264 K CA 1.655 57.942 56.287 -0.001 0.000 0.931 264 K CB -0.091 32.408 32.500 -0.003 0.000 0.714 264 K HN 0.491 nan 8.250 nan 0.000 0.440 265 Q N 1.039 120.836 119.800 -0.006 0.000 2.119 265 Q HA -0.118 4.226 4.340 0.006 0.000 0.201 265 Q C 2.070 178.064 176.000 -0.010 0.000 0.972 265 Q CA 1.383 57.180 55.803 -0.010 0.000 0.847 265 Q CB -0.563 28.167 28.738 -0.013 0.000 0.903 265 Q HN 0.380 nan 8.270 nan 0.000 0.433 266 I N 0.686 121.245 120.570 -0.019 0.000 2.179 266 I HA -0.249 3.925 4.170 0.006 0.000 0.242 266 I C 2.358 178.466 176.117 -0.014 0.000 1.088 266 I CA 0.813 62.096 61.300 -0.029 0.000 1.357 266 I CB -0.289 37.642 38.000 -0.115 0.000 1.051 266 I HN 0.127 nan 8.210 nan 0.000 0.409 267 L N 1.016 122.221 121.223 -0.030 0.000 2.131 267 L HA -0.188 4.156 4.340 0.006 0.000 0.210 267 L C 2.583 179.421 176.870 -0.053 0.000 1.092 267 L CA 1.735 56.544 54.840 -0.051 0.000 0.759 267 L CB -0.698 41.338 42.059 -0.039 0.000 0.903 267 L HN 0.094 nan 8.230 nan 0.000 0.435 268 R N -0.952 119.529 120.500 -0.032 0.000 2.073 268 R HA -0.114 4.230 4.340 0.006 0.000 0.229 268 R C 2.090 178.373 176.300 -0.029 0.000 1.120 268 R CA 1.141 57.222 56.100 -0.032 0.000 0.967 268 R CB -0.047 30.241 30.300 -0.020 0.000 0.862 268 R HN 0.361 nan 8.270 nan 0.000 0.436 269 E N 0.797 120.995 120.200 -0.003 0.000 2.077 269 E HA -0.183 4.170 4.350 0.006 0.000 0.193 269 E C 2.106 178.676 176.600 -0.051 0.000 0.989 269 E CA 1.010 57.422 56.400 0.020 0.000 0.800 269 E CB -0.153 29.625 29.700 0.130 0.000 0.746 269 E HN 0.400 nan 8.360 nan 0.000 0.452 270 L N 0.435 121.603 121.223 -0.092 0.000 2.046 270 L HA -0.194 4.149 4.340 0.006 0.000 0.208 270 L C 2.705 179.480 176.870 -0.159 0.000 1.077 270 L CA 1.069 55.788 54.840 -0.202 0.000 0.747 270 L CB -0.390 41.539 42.059 -0.216 0.000 0.896 270 L HN 0.047 nan 8.230 nan 0.000 0.432 271 R N 0.926 121.355 120.500 -0.118 0.000 2.083 271 R HA -0.175 4.169 4.340 0.006 0.000 0.237 271 R C 2.179 178.428 176.300 -0.085 0.000 1.137 271 R CA 1.652 57.691 56.100 -0.100 0.000 0.951 271 R CB -0.226 30.023 30.300 -0.086 0.000 0.851 271 R HN 0.237 nan 8.270 nan 0.000 0.434 272 K N -0.203 120.153 120.400 -0.073 0.000 2.063 272 K HA -0.104 4.219 4.320 0.006 0.000 0.208 272 K C 1.800 178.358 176.600 -0.070 0.000 1.048 272 K CA 1.591 57.843 56.287 -0.059 0.000 0.928 272 K CB -0.210 32.266 32.500 -0.039 0.000 0.713 272 K HN 0.216 nan 8.250 nan 0.000 0.442 273 N N 1.148 119.787 118.700 -0.101 0.000 2.142 273 N HA -0.107 4.637 4.740 0.006 0.000 0.186 273 N C 1.884 177.340 175.510 -0.091 0.000 1.023 273 N CA 1.019 53.999 53.050 -0.116 0.000 0.852 273 N CB -0.341 38.026 38.487 -0.200 0.000 0.998 273 N HN 0.114 nan 8.380 nan 0.000 0.424 274 L N 1.161 122.332 121.223 -0.087 0.000 2.042 274 L HA -0.104 4.240 4.340 0.006 0.000 0.210 274 L C 1.167 178.010 176.870 -0.044 0.000 1.076 274 L CA 1.027 55.836 54.840 -0.051 0.000 0.749 274 L CB -0.363 41.676 42.059 -0.033 0.000 0.893 274 L HN 0.079 nan 8.230 nan 0.000 0.432 275 E N 1.199 121.367 120.200 -0.052 0.000 2.357 275 E HA 0.121 4.475 4.350 0.006 0.000 0.194 275 E C 0.969 177.546 176.600 -0.038 0.000 1.177 275 E CA 0.619 56.991 56.400 -0.046 0.000 0.998 275 E CB -0.789 28.880 29.700 -0.051 0.000 1.106 275 E HN 0.457 nan 8.360 nan 0.000 0.470 276 G N 0.000 108.776 108.800 -0.039 0.000 5.446 276 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 276 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 276 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925