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 3aoh_1_A DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.615 176.600 0.025 0.000 0.988 7 K CA 0.000 56.298 56.287 0.019 0.000 0.838 7 K CB 0.000 32.509 32.500 0.015 0.000 1.064 8 A N 4.507 127.346 122.820 0.031 0.000 2.398 8 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 8 A C -2.674 174.940 177.584 0.049 0.000 1.041 8 A CA -1.477 50.583 52.037 0.038 0.000 0.711 8 A CB 1.157 20.177 19.000 0.034 0.000 1.240 8 A HN 0.456 nan 8.150 nan 0.000 0.420 9 P HA 0.025 nan 4.420 nan 0.000 0.245 9 P C -0.157 177.206 177.300 0.105 0.000 1.123 9 P CA 0.417 63.565 63.100 0.079 0.000 0.853 9 P CB 0.027 31.774 31.700 0.079 0.000 0.786 10 V N 6.064 126.031 119.914 0.088 0.000 2.266 10 V HA -0.061 4.059 4.120 -0.000 0.000 0.240 10 V C 0.615 176.783 176.094 0.124 0.000 1.225 10 V CA -0.103 62.247 62.300 0.082 0.000 1.237 10 V CB -1.590 30.256 31.823 0.037 0.000 1.343 10 V HN 0.394 nan 8.190 nan 0.000 0.496 11 F N 6.244 126.210 119.950 0.027 0.000 2.512 11 F HA 0.344 4.870 4.527 -0.000 0.000 0.350 11 F C 1.049 176.880 175.800 0.052 0.000 1.212 11 F CA -0.632 57.395 58.000 0.045 0.000 1.099 11 F CB -0.182 38.842 39.000 0.041 0.000 1.238 11 F HN 0.536 nan 8.300 nan 0.000 0.600 12 T N 2.740 117.115 114.554 -0.297 0.000 2.881 12 T HA 0.798 5.148 4.350 -0.000 0.000 0.278 12 T C -0.509 173.868 174.700 -0.538 0.000 0.982 12 T CA -0.746 61.119 62.100 -0.391 0.000 0.989 12 T CB 1.829 70.589 68.868 -0.180 0.000 1.058 12 T HN 0.388 nan 8.240 nan 0.000 0.529 13 V N 0.697 120.362 119.914 -0.415 0.000 2.969 13 V HA 0.573 4.693 4.120 -0.000 0.000 0.304 13 V C -0.693 175.211 176.094 -0.316 0.000 1.192 13 V CA -1.095 60.973 62.300 -0.387 0.000 0.962 13 V CB 2.252 33.889 31.823 -0.310 0.000 1.045 13 V HN 0.936 nan 8.190 nan 0.000 0.428 14 R N 1.413 121.681 120.500 -0.387 0.000 2.576 14 R HA 0.516 4.855 4.340 -0.000 0.000 0.283 14 R C -0.726 175.353 176.300 -0.367 0.000 1.493 14 R CA -0.315 55.595 56.100 -0.316 0.000 1.170 14 R CB 1.881 31.999 30.300 -0.303 0.000 1.189 14 R HN 0.721 nan 8.270 nan 0.000 0.542 15 T N 1.281 115.678 114.554 -0.263 0.000 2.794 15 T HA 0.216 4.566 4.350 -0.000 0.000 0.280 15 T C -0.699 173.927 174.700 -0.123 0.000 0.987 15 T CA -0.410 61.561 62.100 -0.215 0.000 0.993 15 T CB 1.103 69.893 68.868 -0.130 0.000 0.939 15 T HN 0.222 nan 8.240 nan 0.000 0.449 16 Q N 3.087 122.833 119.800 -0.090 0.000 2.347 16 Q HA 0.546 4.886 4.340 -0.000 0.000 0.265 16 Q C 0.416 176.438 176.000 0.037 0.000 1.024 16 Q CA 0.471 56.262 55.803 -0.020 0.000 0.731 16 Q CB 0.995 29.729 28.738 -0.006 0.000 1.245 16 Q HN 1.244 nan 8.270 nan 0.000 0.472 17 G N 3.518 112.339 108.800 0.034 0.000 2.542 17 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 17 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 17 G C 0.138 175.074 174.900 0.060 0.000 1.286 17 G CA -0.000 45.132 45.100 0.054 0.000 0.904 17 G HN 0.634 nan 8.290 nan 0.000 0.577 18 R N 0.327 120.872 120.500 0.075 0.000 2.437 18 R HA 0.264 4.604 4.340 -0.000 0.000 0.257 18 R C 1.739 178.104 176.300 0.109 0.000 0.927 18 R CA 0.872 57.020 56.100 0.081 0.000 1.078 18 R CB 0.573 30.914 30.300 0.067 0.000 1.161 18 R HN 0.542 nan 8.270 nan 0.000 0.529 19 E N 0.715 120.993 120.200 0.130 0.000 2.034 19 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 19 E C 0.147 176.876 176.600 0.213 0.000 0.963 19 E CA 0.556 57.063 56.400 0.178 0.000 0.831 19 E CB -0.129 29.686 29.700 0.192 0.000 0.801 19 E HN 0.152 nan 8.360 nan 0.000 0.463 20 Y N 0.111 120.425 120.300 0.024 0.000 2.336 20 Y HA 0.401 4.951 4.550 -0.000 0.000 0.331 20 Y C 0.113 175.894 175.900 -0.197 0.000 1.211 20 Y CA -0.238 57.756 58.100 -0.176 0.000 1.346 20 Y CB 0.885 39.248 38.460 -0.162 0.000 1.271 20 Y HN 0.132 nan 8.280 nan 0.000 0.538 21 G N 5.041 113.787 108.800 -0.089 0.000 2.532 21 G HA2 0.150 4.110 3.960 -0.000 0.000 0.300 21 G HA3 0.150 4.110 3.960 -0.000 0.000 0.300 21 G C -1.766 172.676 174.900 -0.764 0.000 1.911 21 G CA -0.663 44.188 45.100 -0.415 0.000 0.948 21 G HN 0.628 nan 8.290 nan 0.000 0.453 22 E N 0.733 120.375 120.200 -0.931 0.000 2.331 22 E HA 0.554 4.904 4.350 -0.000 0.000 0.272 22 E C -0.943 175.127 176.600 -0.885 0.000 1.036 22 E CA -0.252 55.716 56.400 -0.720 0.000 0.864 22 E CB 1.399 30.742 29.700 -0.594 0.000 1.035 22 E HN 0.334 nan 8.360 nan 0.000 0.408 23 F N 1.885 121.821 119.950 -0.024 0.000 2.553 23 F HA 0.277 4.804 4.527 -0.000 0.000 0.335 23 F C -0.350 175.513 175.800 0.104 0.000 1.148 23 F CA -0.891 57.166 58.000 0.096 0.000 0.963 23 F CB 1.019 40.192 39.000 0.287 0.000 1.217 23 F HN 0.126 nan 8.300 nan 0.000 0.441 24 V N 4.414 124.424 119.914 0.158 0.000 2.743 24 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 24 V C -0.547 175.679 176.094 0.219 0.000 1.057 24 V CA -0.779 61.600 62.300 0.132 0.000 1.006 24 V CB 2.039 33.878 31.823 0.026 0.000 1.024 24 V HN 0.640 nan 8.190 nan 0.000 0.473 25 L N 4.537 125.866 121.223 0.177 0.000 2.752 25 L HA 0.557 4.897 4.340 -0.000 0.000 0.257 25 L C -0.895 176.042 176.870 0.112 0.000 0.968 25 L CA 0.043 54.992 54.840 0.183 0.000 0.953 25 L CB 1.068 43.259 42.059 0.220 0.000 1.286 25 L HN 0.854 nan 8.230 nan 0.000 0.443 26 E N 4.470 124.723 120.200 0.088 0.000 2.449 26 E HA 0.691 5.041 4.350 -0.000 0.000 0.278 26 E C -3.185 173.446 176.600 0.051 0.000 0.992 26 E CA -2.139 54.298 56.400 0.061 0.000 0.807 26 E CB 1.868 31.596 29.700 0.046 0.000 1.350 26 E HN 0.201 nan 8.360 nan 0.000 0.462 27 P HA 0.516 nan 4.420 nan 0.000 0.278 27 P C -0.722 176.599 177.300 0.034 0.000 1.266 27 P CA -0.587 62.528 63.100 0.026 0.000 0.807 27 P CB 0.645 32.352 31.700 0.011 0.000 1.094 28 L N 0.312 121.544 121.223 0.015 0.000 2.470 28 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 28 L C 0.093 176.897 176.870 -0.109 0.000 0.964 28 L CA -0.947 53.908 54.840 0.025 0.000 0.839 28 L CB 1.899 44.006 42.059 0.081 0.000 1.276 28 L HN 0.236 nan 8.230 nan 0.000 0.403 29 E N 3.029 123.109 120.200 -0.200 0.000 2.481 29 E HA -0.035 4.315 4.350 -0.000 0.000 0.263 29 E C 0.115 176.208 176.600 -0.845 0.000 0.992 29 E CA 0.010 56.115 56.400 -0.491 0.000 0.938 29 E CB 0.490 29.907 29.700 -0.471 0.000 0.933 29 E HN 0.301 nan 8.360 nan 0.000 0.453 30 R N 1.384 121.575 120.500 -0.515 0.000 4.082 30 R HA -0.200 4.140 4.340 -0.000 0.000 0.210 30 R C 0.857 176.913 176.300 -0.407 0.000 0.488 30 R CA 1.282 57.158 56.100 -0.372 0.000 0.946 30 R CB -1.405 28.754 30.300 -0.235 0.000 0.976 30 R HN 0.866 nan 8.270 nan 0.000 0.301 31 G N 3.364 112.043 108.800 -0.201 0.000 2.141 31 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 31 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 31 G C 0.808 175.826 174.900 0.197 0.000 0.982 31 G CA 0.234 45.325 45.100 -0.014 0.000 0.662 31 G HN 0.624 nan 8.290 nan 0.000 0.527 32 F N 0.493 120.432 119.950 -0.017 0.000 2.530 32 F HA 0.170 4.697 4.527 -0.000 0.000 0.292 32 F C 2.768 178.525 175.800 -0.071 0.000 1.109 32 F CA 0.294 58.270 58.000 -0.040 0.000 1.450 32 F CB -0.020 38.960 39.000 -0.032 0.000 1.114 32 F HN 0.263 nan 8.300 nan 0.000 0.560 33 G N 0.683 109.554 108.800 0.119 0.000 2.513 33 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 33 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 33 G C 1.749 176.566 174.900 -0.138 0.000 1.160 33 G CA 1.381 46.489 45.100 0.014 0.000 0.767 33 G HN 0.301 nan 8.290 nan 0.000 0.571 34 V N 0.592 120.469 119.914 -0.062 0.000 2.307 34 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 34 V C 2.811 178.797 176.094 -0.181 0.000 1.045 34 V CA 3.050 65.257 62.300 -0.154 0.000 1.024 34 V CB -0.986 30.899 31.823 0.104 0.000 0.651 34 V HN 0.372 nan 8.190 nan 0.000 0.449 35 T N 0.793 115.330 114.554 -0.027 0.000 2.869 35 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 35 T C 1.623 176.259 174.700 -0.107 0.000 1.082 35 T CA 2.121 64.200 62.100 -0.034 0.000 1.123 35 T CB -0.236 68.640 68.868 0.013 0.000 0.856 35 T HN 0.472 nan 8.240 nan 0.000 0.499 36 L N -0.553 120.576 121.223 -0.157 0.000 2.433 36 L HA 0.261 4.601 4.340 -0.000 0.000 0.200 36 L C 3.011 179.716 176.870 -0.275 0.000 1.059 36 L CA 0.676 55.413 54.840 -0.172 0.000 0.835 36 L CB -1.000 40.980 42.059 -0.131 0.000 1.076 36 L HN 0.275 nan 8.230 nan 0.000 0.481 37 G N 0.825 109.310 108.800 -0.526 0.000 2.574 37 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.220 37 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.220 37 G C 1.285 175.823 174.900 -0.603 0.000 1.173 37 G CA 1.771 46.292 45.100 -0.965 0.000 0.772 37 G HN 0.340 nan 8.290 nan 0.000 0.585 38 N N 1.072 119.514 118.700 -0.430 0.000 2.109 38 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 38 N C -0.109 175.421 175.510 0.033 0.000 1.034 38 N CA 1.253 54.342 53.050 0.065 0.000 0.846 38 N CB -0.715 37.859 38.487 0.146 0.000 1.010 38 N HN 0.179 nan 8.380 nan 0.000 0.425 39 P HA -0.164 nan 4.420 nan 0.000 0.215 39 P C 1.334 178.635 177.300 0.001 0.000 1.163 39 P CA 1.300 64.395 63.100 -0.009 0.000 0.894 39 P CB -0.066 31.614 31.700 -0.034 0.000 0.791 40 L N -1.261 119.948 121.223 -0.023 0.000 2.046 40 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 40 L C 2.858 179.750 176.870 0.036 0.000 1.077 40 L CA 1.435 56.267 54.840 -0.013 0.000 0.747 40 L CB -0.715 41.314 42.059 -0.051 0.000 0.896 40 L HN -0.076 nan 8.230 nan 0.000 0.432 41 R N 0.677 121.223 120.500 0.077 0.000 2.083 41 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 41 R C 2.474 178.836 176.300 0.104 0.000 1.137 41 R CA 1.539 57.719 56.100 0.133 0.000 0.951 41 R CB -0.146 30.291 30.300 0.227 0.000 0.851 41 R HN 0.266 nan 8.270 nan 0.000 0.434 42 R N 0.168 120.720 120.500 0.087 0.000 2.105 42 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 42 R C 2.348 178.683 176.300 0.059 0.000 1.135 42 R CA 1.949 58.090 56.100 0.069 0.000 0.967 42 R CB -0.425 29.907 30.300 0.053 0.000 0.861 42 R HN 0.359 nan 8.270 nan 0.000 0.442 43 I N 0.705 121.306 120.570 0.053 0.000 2.133 43 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 43 I C 2.327 178.479 176.117 0.060 0.000 1.074 43 I CA 1.174 62.507 61.300 0.054 0.000 1.342 43 I CB -0.549 37.480 38.000 0.049 0.000 1.053 43 I HN 0.069 nan 8.210 nan 0.000 0.404 44 L N 0.208 121.467 121.223 0.059 0.000 2.151 44 L HA -0.287 4.053 4.340 -0.000 0.000 0.219 44 L C 2.327 179.247 176.870 0.084 0.000 1.083 44 L CA 1.547 56.429 54.840 0.070 0.000 0.782 44 L CB -0.448 41.662 42.059 0.086 0.000 0.891 44 L HN 0.329 nan 8.230 nan 0.000 0.439 45 L N -2.004 119.271 121.223 0.086 0.000 2.463 45 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 45 L C 2.383 179.304 176.870 0.084 0.000 1.088 45 L CA 1.235 56.128 54.840 0.088 0.000 0.849 45 L CB -0.258 41.852 42.059 0.085 0.000 1.012 45 L HN 0.232 nan 8.230 nan 0.000 0.468 46 S N -3.088 112.658 115.700 0.077 0.000 2.497 46 S HA 0.095 4.564 4.470 -0.000 0.000 0.221 46 S C 1.680 176.330 174.600 0.082 0.000 1.037 46 S CA 0.464 58.711 58.200 0.078 0.000 0.920 46 S CB 0.030 63.268 63.200 0.063 0.000 0.800 46 S HN 0.217 nan 8.310 nan 0.000 0.505 47 S N 1.479 117.224 115.700 0.075 0.000 2.497 47 S HA 0.402 4.872 4.470 -0.000 0.000 0.221 47 S C 0.536 175.169 174.600 0.056 0.000 1.037 47 S CA -0.365 57.877 58.200 0.070 0.000 0.920 47 S CB -0.153 63.094 63.200 0.078 0.000 0.800 47 S HN 0.350 nan 8.310 nan 0.000 0.505 48 I N 4.965 125.569 120.570 0.057 0.000 2.752 48 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 48 I C -2.149 173.995 176.117 0.045 0.000 1.197 48 I CA -1.817 59.510 61.300 0.046 0.000 1.432 48 I CB -0.555 37.478 38.000 0.056 0.000 1.359 48 I HN 0.087 nan 8.210 nan 0.000 0.571 49 P HA 0.470 nan 4.420 nan 0.000 0.282 49 P C -0.161 177.135 177.300 -0.007 0.000 1.259 49 P CA -0.070 63.014 63.100 -0.026 0.000 0.826 49 P CB 2.526 34.191 31.700 -0.059 0.000 1.064 50 G N 0.276 109.064 108.800 -0.020 0.000 2.791 50 G HA2 0.602 4.562 3.960 -0.000 0.000 0.158 50 G HA3 0.602 4.562 3.960 -0.000 0.000 0.158 50 G C -1.102 173.808 174.900 0.017 0.000 1.193 50 G CA -0.007 45.100 45.100 0.012 0.000 1.032 50 G HN 0.772 nan 8.290 nan 0.000 0.557 51 T N -2.797 111.825 114.554 0.115 0.000 2.868 51 T HA 0.898 5.248 4.350 -0.000 0.000 0.306 51 T C -0.816 173.990 174.700 0.177 0.000 1.224 51 T CA 0.472 62.645 62.100 0.121 0.000 1.012 51 T CB 1.663 70.323 68.868 -0.346 0.000 1.221 51 T HN 2.370 nan 8.240 nan 0.000 0.499 52 A N 1.060 123.984 122.820 0.173 0.000 2.597 52 A HA 0.649 4.969 4.320 -0.000 0.000 0.292 52 A C -1.030 176.566 177.584 0.020 0.000 1.057 52 A CA -0.773 51.248 52.037 -0.026 0.000 0.674 52 A CB 1.146 19.941 19.000 -0.342 0.000 1.278 52 A HN 1.317 nan 8.150 nan 0.000 0.416 53 V N 2.098 122.002 119.914 -0.015 0.000 2.415 53 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 53 V C 1.096 177.196 176.094 0.011 0.000 1.042 53 V CA 0.876 63.185 62.300 0.014 0.000 1.000 53 V CB 0.128 31.961 31.823 0.016 0.000 1.015 53 V HN 0.954 nan 8.190 nan 0.000 0.478 54 T N 2.044 116.619 114.554 0.035 0.000 3.067 54 T HA 0.093 4.443 4.350 -0.000 0.000 0.257 54 T C 0.690 175.352 174.700 -0.063 0.000 1.105 54 T CA 0.903 63.011 62.100 0.014 0.000 1.104 54 T CB 0.174 69.057 68.868 0.026 0.000 0.925 54 T HN 0.666 nan 8.240 nan 0.000 0.498 55 S N 0.058 115.743 115.700 -0.024 0.000 2.558 55 S HA 0.567 5.037 4.470 -0.000 0.000 0.277 55 S C -1.718 172.900 174.600 0.030 0.000 1.143 55 S CA -0.739 57.447 58.200 -0.023 0.000 0.865 55 S CB 1.118 64.275 63.200 -0.072 0.000 1.102 55 S HN -0.014 nan 8.310 nan 0.000 0.454 56 V N 3.028 122.976 119.914 0.057 0.000 3.160 56 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 56 V C -1.632 174.571 176.094 0.183 0.000 1.181 56 V CA -0.779 61.581 62.300 0.101 0.000 1.047 56 V CB 2.014 33.881 31.823 0.073 0.000 1.068 56 V HN 0.955 nan 8.190 nan 0.000 0.441 57 Y N 1.753 122.057 120.300 0.007 0.000 2.313 57 Y HA 0.648 5.198 4.550 -0.000 0.000 0.320 57 Y C -1.405 174.493 175.900 -0.003 0.000 1.171 57 Y CA -0.842 57.257 58.100 -0.001 0.000 1.093 57 Y CB 1.134 39.595 38.460 0.002 0.000 1.224 57 Y HN 0.472 nan 8.280 nan 0.000 0.421 58 I N 5.176 125.448 120.570 -0.496 0.000 2.498 58 I HA 0.274 4.444 4.170 -0.000 0.000 0.301 58 I C 1.300 176.974 176.117 -0.738 0.000 0.984 58 I CA -0.384 60.656 61.300 -0.433 0.000 1.204 58 I CB 1.843 39.689 38.000 -0.257 0.000 1.362 58 I HN 0.813 nan 8.210 nan 0.000 0.471 59 E N 1.978 121.912 120.200 -0.443 0.000 2.077 59 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 59 E C 0.160 176.611 176.600 -0.248 0.000 0.989 59 E CA 1.323 57.521 56.400 -0.338 0.000 0.800 59 E CB 0.329 29.947 29.700 -0.138 0.000 0.746 59 E HN 0.534 nan 8.360 nan 0.000 0.452 60 D N 0.018 120.302 120.400 -0.193 0.000 2.368 60 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 60 D C -0.660 175.556 176.300 -0.139 0.000 1.112 60 D CA 0.113 54.037 54.000 -0.127 0.000 0.834 60 D CB 1.048 41.798 40.800 -0.084 0.000 0.953 60 D HN -0.091 nan 8.370 nan 0.000 0.505 61 V N 1.675 121.467 119.914 -0.203 0.000 2.459 61 V HA 0.158 4.278 4.120 -0.000 0.000 0.295 61 V C 1.026 177.031 176.094 -0.149 0.000 1.029 61 V CA -0.442 61.741 62.300 -0.196 0.000 0.874 61 V CB 2.006 33.705 31.823 -0.207 0.000 0.985 61 V HN -0.109 nan 8.190 nan 0.000 0.438 62 L N 3.820 124.970 121.223 -0.121 0.000 2.316 62 L HA 0.255 4.595 4.340 -0.000 0.000 0.207 62 L C 0.970 177.900 176.870 0.100 0.000 1.070 62 L CA 0.900 55.755 54.840 0.025 0.000 0.820 62 L CB -0.443 41.672 42.059 0.093 0.000 0.992 62 L HN 0.835 nan 8.230 nan 0.000 0.466 63 H N -1.778 117.355 119.070 0.105 0.000 2.747 63 H HA 0.302 4.858 4.556 -0.000 0.000 0.371 63 H C 0.211 175.603 175.328 0.107 0.000 1.161 63 H CA -0.587 55.558 56.048 0.160 0.000 1.167 63 H CB 1.495 31.435 29.762 0.297 0.000 1.732 63 H HN 0.100 nan 8.280 nan 0.000 0.544 64 E N 1.524 121.780 120.200 0.094 0.000 2.209 64 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 64 E C -0.204 176.325 176.600 -0.118 0.000 0.993 64 E CA 1.075 57.386 56.400 -0.148 0.000 0.819 64 E CB -0.103 29.375 29.700 -0.370 0.000 0.745 64 E HN 0.484 nan 8.360 nan 0.000 0.477 65 F N 0.872 120.983 119.950 0.267 0.000 2.949 65 F HA 0.324 4.851 4.527 -0.000 0.000 0.291 65 F C 0.536 176.481 175.800 0.243 0.000 1.214 65 F CA -0.417 57.735 58.000 0.255 0.000 1.381 65 F CB -0.041 39.093 39.000 0.222 0.000 1.066 65 F HN -0.159 nan 8.300 nan 0.000 0.520 66 S N -0.364 115.406 115.700 0.117 0.000 2.766 66 S HA 0.719 5.189 4.470 -0.000 0.000 0.307 66 S C -0.273 174.318 174.600 -0.015 0.000 1.121 66 S CA -0.396 57.772 58.200 -0.054 0.000 0.980 66 S CB 1.771 64.716 63.200 -0.425 0.000 1.159 66 S HN 0.213 nan 8.310 nan 0.000 0.546 67 T N 1.343 115.881 114.554 -0.027 0.000 2.886 67 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 67 T C -1.221 173.455 174.700 -0.039 0.000 1.012 67 T CA -0.617 61.473 62.100 -0.018 0.000 0.982 67 T CB 0.334 69.207 68.868 0.009 0.000 1.018 67 T HN 0.488 nan 8.240 nan 0.000 0.451 68 I N 6.462 127.006 120.570 -0.043 0.000 2.330 68 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 68 I C -2.093 174.003 176.117 -0.035 0.000 1.001 68 I CA -2.588 58.682 61.300 -0.050 0.000 1.193 68 I CB 1.938 39.900 38.000 -0.064 0.000 1.345 68 I HN 0.480 nan 8.210 nan 0.000 0.461 69 P HA -0.048 nan 4.420 nan 0.000 0.266 69 P C 0.872 178.159 177.300 -0.022 0.000 1.180 69 P CA 0.663 63.750 63.100 -0.021 0.000 0.765 69 P CB 0.434 32.122 31.700 -0.020 0.000 0.806 70 G N 0.834 109.625 108.800 -0.015 0.000 2.187 70 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.261 70 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.261 70 G C -0.092 174.798 174.900 -0.016 0.000 1.000 70 G CA 0.181 45.273 45.100 -0.014 0.000 0.718 70 G HN 0.533 nan 8.290 nan 0.000 0.519 71 V N 0.467 120.371 119.914 -0.017 0.000 2.409 71 V HA 0.370 4.490 4.120 -0.000 0.000 0.290 71 V C 1.364 177.453 176.094 -0.008 0.000 1.017 71 V CA -0.150 62.138 62.300 -0.019 0.000 0.841 71 V CB 1.437 33.239 31.823 -0.035 0.000 1.003 71 V HN 0.367 nan 8.190 nan 0.000 0.426 72 K N 3.619 124.022 120.400 0.005 0.000 1.975 72 K HA -0.152 4.168 4.320 -0.000 0.000 0.225 72 K C 0.649 177.257 176.600 0.014 0.000 1.050 72 K CA 1.664 57.961 56.287 0.016 0.000 0.992 72 K CB 0.052 32.574 32.500 0.037 0.000 0.738 72 K HN 0.811 nan 8.250 nan 0.000 0.446 73 E N 1.817 122.027 120.200 0.017 0.000 2.467 73 E HA -0.056 4.294 4.350 -0.000 0.000 0.264 73 E C -0.501 176.097 176.600 -0.003 0.000 1.020 73 E CA 0.233 56.639 56.400 0.011 0.000 0.945 73 E CB 0.261 29.964 29.700 0.005 0.000 0.942 73 E HN 0.320 nan 8.360 nan 0.000 0.449 74 D N 0.944 121.346 120.400 0.004 0.000 2.348 74 D HA 0.034 4.674 4.640 -0.000 0.000 0.249 74 D C 1.010 177.301 176.300 -0.014 0.000 1.110 74 D CA -0.603 53.399 54.000 0.003 0.000 0.967 74 D CB 0.861 41.676 40.800 0.025 0.000 1.139 74 D HN 0.105 nan 8.370 nan 0.000 0.466 75 V N 0.855 120.755 119.914 -0.024 0.000 2.380 75 V HA -0.243 3.877 4.120 -0.000 0.000 0.251 75 V C 2.004 178.071 176.094 -0.046 0.000 1.063 75 V CA 1.445 63.717 62.300 -0.046 0.000 1.055 75 V CB -0.454 31.330 31.823 -0.064 0.000 0.657 75 V HN 0.483 nan 8.190 nan 0.000 0.455 76 V N -0.320 119.571 119.914 -0.038 0.000 2.591 76 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 76 V C 2.347 178.429 176.094 -0.021 0.000 1.053 76 V CA 1.889 64.162 62.300 -0.045 0.000 1.068 76 V CB -0.555 31.243 31.823 -0.042 0.000 0.689 76 V HN 0.660 nan 8.190 nan 0.000 0.462 77 E N 0.282 120.478 120.200 -0.007 0.000 2.204 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 77 E C 2.045 178.642 176.600 -0.005 0.000 0.989 77 E CA 1.182 57.583 56.400 0.003 0.000 0.824 77 E CB 0.075 29.783 29.700 0.012 0.000 0.756 77 E HN 0.490 nan 8.360 nan 0.000 0.477 78 I N 1.546 122.104 120.570 -0.020 0.000 2.185 78 I HA -0.182 3.988 4.170 -0.000 0.000 0.235 78 I C 2.748 178.855 176.117 -0.016 0.000 1.069 78 I CA 0.924 62.206 61.300 -0.030 0.000 1.354 78 I CB -1.528 36.446 38.000 -0.044 0.000 1.093 78 I HN 0.312 nan 8.210 nan 0.000 0.411 79 I N -0.027 120.531 120.570 -0.019 0.000 2.502 79 I HA -0.268 3.902 4.170 -0.000 0.000 0.258 79 I C 2.502 178.617 176.117 -0.004 0.000 1.172 79 I CA 1.453 62.747 61.300 -0.009 0.000 1.430 79 I CB -0.505 37.481 38.000 -0.023 0.000 1.086 79 I HN 0.192 nan 8.210 nan 0.000 0.440 80 L N 1.416 122.635 121.223 -0.007 0.000 2.005 80 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 80 L C 2.369 179.245 176.870 0.009 0.000 1.072 80 L CA 1.624 56.464 54.840 0.001 0.000 0.744 80 L CB -0.565 41.495 42.059 0.002 0.000 0.895 80 L HN 0.283 nan 8.230 nan 0.000 0.433 81 N N 0.143 118.850 118.700 0.011 0.000 2.289 81 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 81 N C 1.869 177.398 175.510 0.030 0.000 1.016 81 N CA 1.324 54.386 53.050 0.020 0.000 0.872 81 N CB -0.288 38.206 38.487 0.011 0.000 0.973 81 N HN 0.416 nan 8.380 nan 0.000 0.433 82 L N 0.960 122.203 121.223 0.033 0.000 2.156 82 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 82 L C 2.018 178.909 176.870 0.035 0.000 1.095 82 L CA 0.933 55.807 54.840 0.058 0.000 0.770 82 L CB -0.203 41.897 42.059 0.069 0.000 0.914 82 L HN 0.048 nan 8.230 nan 0.000 0.439 83 K N -0.060 120.349 120.400 0.015 0.000 2.442 83 K HA -0.189 4.131 4.320 -0.000 0.000 0.198 83 K C 1.585 178.185 176.600 -0.001 0.000 1.042 83 K CA 0.731 57.015 56.287 -0.004 0.000 0.958 83 K CB 0.050 32.545 32.500 -0.008 0.000 0.766 83 K HN 0.096 nan 8.250 nan 0.000 0.474 84 E N 0.964 121.173 120.200 0.014 0.000 2.489 84 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 84 E C -0.346 176.269 176.600 0.025 0.000 1.057 84 E CA -0.077 56.333 56.400 0.017 0.000 0.866 84 E CB 0.169 29.883 29.700 0.024 0.000 0.916 84 E HN 0.030 nan 8.360 nan 0.000 0.500 85 L N 0.989 122.230 121.223 0.029 0.000 2.361 85 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 85 L C -0.767 176.103 176.870 -0.001 0.000 1.113 85 L CA -0.253 54.606 54.840 0.033 0.000 0.849 85 L CB 1.367 43.455 42.059 0.048 0.000 1.155 85 L HN -0.115 nan 8.230 nan 0.000 0.452 86 V N 7.643 127.557 119.914 -0.001 0.000 2.313 86 V HA 0.542 4.662 4.120 -0.000 0.000 0.278 86 V C -0.173 175.894 176.094 -0.044 0.000 1.017 86 V CA -0.227 62.060 62.300 -0.023 0.000 0.823 86 V CB 1.388 33.209 31.823 -0.004 0.000 1.010 86 V HN 0.765 nan 8.190 nan 0.000 0.443 87 V N 4.455 124.313 119.914 -0.093 0.000 3.234 87 V HA 0.759 4.879 4.120 -0.000 0.000 0.317 87 V C -0.139 175.842 176.094 -0.190 0.000 1.081 87 V CA -1.024 61.209 62.300 -0.111 0.000 1.037 87 V CB 1.678 33.443 31.823 -0.097 0.000 1.148 87 V HN 0.980 nan 8.190 nan 0.000 0.453 88 R N 1.071 121.487 120.500 -0.140 0.000 2.531 88 R HA 0.492 4.832 4.340 -0.000 0.000 0.293 88 R C -1.649 174.657 176.300 0.010 0.000 1.124 88 R CA -0.511 55.495 56.100 -0.156 0.000 0.945 88 R CB 1.009 31.280 30.300 -0.048 0.000 1.195 88 R HN 0.661 nan 8.270 nan 0.000 0.433 89 F N 3.076 123.029 119.950 0.004 0.000 2.352 89 F HA 0.326 4.853 4.527 -0.000 0.000 0.304 89 F C 1.162 176.964 175.800 0.003 0.000 1.215 89 F CA -0.861 57.138 58.000 -0.002 0.000 1.121 89 F CB 0.342 39.339 39.000 -0.006 0.000 1.329 89 F HN 0.445 nan 8.300 nan 0.000 0.528 90 L N -0.455 120.900 121.223 0.220 0.000 2.948 90 L HA 0.254 4.594 4.340 -0.000 0.000 0.259 90 L C -0.438 176.483 176.870 0.085 0.000 1.136 90 L CA 0.300 55.209 54.840 0.114 0.000 0.959 90 L CB -0.044 42.062 42.059 0.078 0.000 1.370 90 L HN 0.653 nan 8.230 nan 0.000 0.552 91 N N -1.740 117.010 118.700 0.084 0.000 2.329 91 N HA 0.360 5.100 4.740 -0.000 0.000 0.282 91 N C -2.378 173.156 175.510 0.039 0.000 1.198 91 N CA -1.572 51.505 53.050 0.045 0.000 0.790 91 N CB 2.345 40.842 38.487 0.016 0.000 1.579 91 N HN -0.369 nan 8.380 nan 0.000 0.475 92 P HA -0.113 nan 4.420 nan 0.000 0.218 92 P C 0.895 178.184 177.300 -0.018 0.000 1.146 92 P CA 1.046 64.155 63.100 0.014 0.000 0.813 92 P CB 0.213 31.916 31.700 0.005 0.000 0.778 93 S N -1.348 114.334 115.700 -0.029 0.000 2.571 93 S HA -0.089 4.381 4.470 -0.000 0.000 0.245 93 S C 0.644 175.184 174.600 -0.101 0.000 0.976 93 S CA 0.560 58.728 58.200 -0.053 0.000 0.954 93 S CB -0.943 62.230 63.200 -0.044 0.000 0.756 93 S HN -0.019 nan 8.310 nan 0.000 0.535 94 L N 1.932 123.074 121.223 -0.134 0.000 2.426 94 L HA 0.406 4.746 4.340 -0.000 0.000 0.255 94 L C 1.007 177.677 176.870 -0.332 0.000 1.080 94 L CA -0.165 54.483 54.840 -0.320 0.000 0.960 94 L CB 1.133 42.926 42.059 -0.444 0.000 1.326 94 L HN 0.110 nan 8.230 nan 0.000 0.441 95 Q N -0.173 119.501 119.800 -0.210 0.000 2.226 95 Q HA 0.089 4.429 4.340 -0.000 0.000 0.199 95 Q C 0.609 176.544 176.000 -0.107 0.000 0.945 95 Q CA 0.636 56.381 55.803 -0.098 0.000 0.861 95 Q CB 0.683 29.387 28.738 -0.056 0.000 0.953 95 Q HN 0.462 nan 8.270 nan 0.000 0.490 96 T N 0.887 115.341 114.554 -0.167 0.000 2.963 96 T HA 0.447 4.797 4.350 -0.000 0.000 0.328 96 T C -1.100 173.493 174.700 -0.178 0.000 1.048 96 T CA -0.460 61.570 62.100 -0.117 0.000 1.033 96 T CB 0.663 69.497 68.868 -0.056 0.000 1.010 96 T HN -0.150 nan 8.240 nan 0.000 0.469 97 V N 4.607 124.386 119.914 -0.225 0.000 2.617 97 V HA 0.594 4.714 4.120 -0.000 0.000 0.298 97 V C 0.503 176.556 176.094 -0.069 0.000 1.048 97 V CA -0.593 61.590 62.300 -0.196 0.000 0.964 97 V CB 2.042 33.701 31.823 -0.274 0.000 1.004 97 V HN 0.935 nan 8.190 nan 0.000 0.466 98 T N 5.359 119.881 114.554 -0.053 0.000 3.060 98 T HA 0.459 4.809 4.350 -0.000 0.000 0.367 98 T C -0.449 174.252 174.700 0.003 0.000 1.229 98 T CA -0.402 61.689 62.100 -0.014 0.000 1.104 98 T CB 0.347 69.211 68.868 -0.007 0.000 1.083 98 T HN 0.208 nan 8.240 nan 0.000 0.524 99 L N 3.002 124.216 121.223 -0.015 0.000 2.461 99 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 99 L C -0.021 176.957 176.870 0.180 0.000 1.197 99 L CA -0.098 54.746 54.840 0.007 0.000 0.836 99 L CB 0.201 42.065 42.059 -0.325 0.000 1.105 99 L HN 0.513 nan 8.230 nan 0.000 0.477 100 L N 3.677 125.049 121.223 0.249 0.000 2.365 100 L HA 0.818 5.158 4.340 -0.000 0.000 0.273 100 L C -1.314 175.698 176.870 0.236 0.000 1.000 100 L CA -0.492 54.479 54.840 0.217 0.000 0.819 100 L CB 1.808 43.939 42.059 0.119 0.000 1.284 100 L HN 0.568 nan 8.230 nan 0.000 0.418 101 L N 4.566 125.853 121.223 0.107 0.000 2.472 101 L HA 0.707 5.047 4.340 -0.000 0.000 0.260 101 L C -1.894 174.932 176.870 -0.073 0.000 0.963 101 L CA -0.164 54.636 54.840 -0.066 0.000 0.829 101 L CB 1.914 43.733 42.059 -0.400 0.000 1.348 101 L HN 0.679 nan 8.230 nan 0.000 0.408 102 K N 4.088 124.440 120.400 -0.079 0.000 2.636 102 K HA 0.808 5.128 4.320 -0.000 0.000 0.286 102 K C -1.901 174.663 176.600 -0.061 0.000 1.100 102 K CA -0.494 55.754 56.287 -0.064 0.000 0.991 102 K CB 1.118 33.599 32.500 -0.030 0.000 1.323 102 K HN 0.750 nan 8.250 nan 0.000 0.478 103 A N 2.779 125.555 122.820 -0.073 0.000 2.413 103 A HA 0.774 5.094 4.320 -0.000 0.000 0.307 103 A C -0.926 176.627 177.584 -0.051 0.000 1.087 103 A CA -0.646 51.355 52.037 -0.059 0.000 0.750 103 A CB 1.379 20.337 19.000 -0.070 0.000 1.296 103 A HN 0.703 nan 8.150 nan 0.000 0.423 104 E N -0.086 120.092 120.200 -0.038 0.000 2.404 104 E HA 0.646 4.996 4.350 -0.000 0.000 0.264 104 E C 0.539 177.124 176.600 -0.026 0.000 0.946 104 E CA -0.149 56.232 56.400 -0.032 0.000 0.806 104 E CB 1.360 31.045 29.700 -0.025 0.000 1.334 104 E HN 1.729 nan 8.360 nan 0.000 0.429 105 G N 1.102 109.889 108.800 -0.022 0.000 2.601 105 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 105 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 105 G C -2.525 172.366 174.900 -0.015 0.000 1.289 105 G CA -0.615 44.476 45.100 -0.016 0.000 0.920 105 G HN 0.412 nan 8.290 nan 0.000 0.571 106 P HA 0.431 nan 4.420 nan 0.000 0.273 106 P C -0.202 177.095 177.300 -0.006 0.000 1.428 106 P CA 0.563 63.659 63.100 -0.006 0.000 0.995 106 P CB 0.755 32.453 31.700 -0.004 0.000 1.286 107 K N 1.635 122.032 120.400 -0.006 0.000 2.615 107 K HA 0.340 4.660 4.320 -0.000 0.000 0.291 107 K C -1.294 175.308 176.600 0.002 0.000 1.017 107 K CA -0.677 55.607 56.287 -0.005 0.000 0.882 107 K CB 1.812 34.302 32.500 -0.017 0.000 1.522 107 K HN 0.110 nan 8.250 nan 0.000 0.412 108 E N 1.911 122.118 120.200 0.012 0.000 2.141 108 E HA 0.212 4.562 4.350 -0.000 0.000 0.259 108 E C -0.891 175.703 176.600 -0.011 0.000 0.883 108 E CA -0.794 55.628 56.400 0.038 0.000 0.744 108 E CB 1.884 31.640 29.700 0.093 0.000 1.150 108 E HN 0.264 nan 8.360 nan 0.000 0.420 109 V N 4.577 124.445 119.914 -0.077 0.000 2.485 109 V HA 0.045 4.165 4.120 -0.000 0.000 0.287 109 V C 0.450 176.466 176.094 -0.130 0.000 1.022 109 V CA 0.217 62.439 62.300 -0.130 0.000 1.067 109 V CB -0.007 31.705 31.823 -0.186 0.000 0.967 109 V HN 0.469 nan 8.190 nan 0.000 0.479 110 K N 3.232 123.577 120.400 -0.091 0.000 2.340 110 K HA 0.633 4.953 4.320 -0.000 0.000 0.244 110 K C 0.971 177.540 176.600 -0.052 0.000 0.973 110 K CA -0.454 55.811 56.287 -0.037 0.000 0.828 110 K CB 2.053 34.563 32.500 0.016 0.000 1.226 110 K HN 0.530 nan 8.250 nan 0.000 0.437 111 A N 1.318 124.162 122.820 0.040 0.000 2.234 111 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 111 A C 1.708 179.442 177.584 0.250 0.000 1.167 111 A CA 1.326 53.477 52.037 0.190 0.000 0.698 111 A CB -0.542 18.611 19.000 0.255 0.000 0.779 111 A HN 0.714 nan 8.150 nan 0.000 0.475 112 R N -0.985 119.582 120.500 0.112 0.000 2.275 112 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 112 R C 0.018 176.362 176.300 0.074 0.000 0.989 112 R CA 1.205 57.368 56.100 0.106 0.000 1.016 112 R CB -0.445 29.893 30.300 0.064 0.000 0.918 112 R HN 0.214 nan 8.270 nan 0.000 0.473 113 D N 0.446 120.837 120.400 -0.015 0.000 2.349 113 D HA 0.084 4.724 4.640 -0.000 0.000 0.224 113 D C -0.507 175.748 176.300 -0.075 0.000 1.029 113 D CA 0.250 54.209 54.000 -0.068 0.000 0.879 113 D CB -0.032 40.690 40.800 -0.130 0.000 0.906 113 D HN 0.082 nan 8.370 nan 0.000 0.528 114 F N 0.711 120.668 119.950 0.013 0.000 2.518 114 F HA 0.099 4.626 4.527 -0.000 0.000 0.359 114 F C 0.711 176.522 175.800 0.019 0.000 1.118 114 F CA -1.009 57.001 58.000 0.017 0.000 1.287 114 F CB 0.506 39.521 39.000 0.025 0.000 1.132 114 F HN -0.140 nan 8.300 nan 0.000 0.587 115 L N 6.997 128.352 121.223 0.220 0.000 2.477 115 L HA 0.268 4.608 4.340 -0.000 0.000 0.272 115 L C -2.112 174.833 176.870 0.125 0.000 1.157 115 L CA -1.678 53.240 54.840 0.129 0.000 0.889 115 L CB -0.365 41.750 42.059 0.093 0.000 1.158 115 L HN 0.326 nan 8.230 nan 0.000 0.473 116 P HA 0.002 nan 4.420 nan 0.000 0.264 116 P C -1.237 176.094 177.300 0.052 0.000 1.179 116 P CA 0.054 63.198 63.100 0.073 0.000 0.763 116 P CB 0.352 32.087 31.700 0.058 0.000 0.806 117 V N 2.744 122.682 119.914 0.040 0.000 2.349 117 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 117 V C 1.338 177.445 176.094 0.022 0.000 1.014 117 V CA -0.060 62.253 62.300 0.021 0.000 0.826 117 V CB 0.549 32.376 31.823 0.005 0.000 1.009 117 V HN 0.751 nan 8.190 nan 0.000 0.431 118 A N 3.184 126.015 122.820 0.017 0.000 1.957 118 A HA -0.318 4.002 4.320 -0.000 0.000 0.224 118 A C 1.843 179.439 177.584 0.021 0.000 1.287 118 A CA 3.003 55.050 52.037 0.017 0.000 0.682 118 A CB -0.373 18.633 19.000 0.010 0.000 0.833 118 A HN 0.820 nan 8.150 nan 0.000 0.482 119 D N -2.020 118.389 120.400 0.016 0.000 2.301 119 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 119 D C 0.580 176.916 176.300 0.060 0.000 0.979 119 D CA 0.787 54.803 54.000 0.026 0.000 0.874 119 D CB 0.220 41.024 40.800 0.006 0.000 0.968 119 D HN 0.242 nan 8.370 nan 0.000 0.510 120 V N 0.423 120.383 119.914 0.075 0.000 2.630 120 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 120 V C -0.748 175.404 176.094 0.097 0.000 1.046 120 V CA -0.641 61.745 62.300 0.143 0.000 0.934 120 V CB 1.865 33.850 31.823 0.270 0.000 1.003 120 V HN 0.049 nan 8.190 nan 0.000 0.451 121 E N 4.373 124.625 120.200 0.087 0.000 2.256 121 E HA 0.503 4.853 4.350 -0.000 0.000 0.267 121 E C -1.634 174.989 176.600 0.037 0.000 0.892 121 E CA -0.953 55.480 56.400 0.056 0.000 0.775 121 E CB 1.992 31.721 29.700 0.048 0.000 1.207 121 E HN 0.655 nan 8.360 nan 0.000 0.420 122 I N 4.406 124.998 120.570 0.036 0.000 2.307 122 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 122 I C 0.603 176.743 176.117 0.039 0.000 1.054 122 I CA -0.118 61.199 61.300 0.028 0.000 1.218 122 I CB 1.016 39.047 38.000 0.052 0.000 1.398 122 I HN 0.700 nan 8.210 nan 0.000 0.475 123 M N 3.482 123.099 119.600 0.028 0.000 2.595 123 M HA 0.064 4.544 4.480 -0.000 0.000 0.248 123 M C 0.591 176.915 176.300 0.041 0.000 1.119 123 M CA 0.545 55.865 55.300 0.034 0.000 1.079 123 M CB -0.563 32.055 32.600 0.029 0.000 1.472 123 M HN 0.426 nan 8.290 nan 0.000 0.501 124 N N 0.627 119.354 118.700 0.045 0.000 2.955 124 N HA 0.207 4.947 4.740 -0.000 0.000 0.242 124 N C -2.138 173.419 175.510 0.077 0.000 1.123 124 N CA -1.827 51.256 53.050 0.055 0.000 0.949 124 N CB 0.962 39.478 38.487 0.050 0.000 1.214 124 N HN -0.031 nan 8.380 nan 0.000 0.504 125 P HA 0.051 nan 4.420 nan 0.000 0.213 125 P C 0.326 177.670 177.300 0.073 0.000 1.156 125 P CA 0.847 63.994 63.100 0.078 0.000 0.884 125 P CB 0.570 32.308 31.700 0.062 0.000 0.774 126 D N -0.078 120.358 120.400 0.061 0.000 2.371 126 D HA 0.015 4.655 4.640 -0.000 0.000 0.234 126 D C 0.577 176.922 176.300 0.074 0.000 1.049 126 D CA -0.057 53.979 54.000 0.060 0.000 0.907 126 D CB -0.184 40.645 40.800 0.048 0.000 0.891 126 D HN 0.039 nan 8.370 nan 0.000 0.531 127 L N 1.595 122.864 121.223 0.077 0.000 2.540 127 L HA -0.013 4.327 4.340 -0.000 0.000 0.276 127 L C -0.102 176.827 176.870 0.098 0.000 1.212 127 L CA -0.003 54.888 54.840 0.085 0.000 0.893 127 L CB 0.405 42.513 42.059 0.080 0.000 1.138 127 L HN -0.070 nan 8.230 nan 0.000 0.491 128 H N 4.640 123.719 119.070 0.014 0.000 2.878 128 H HA 0.255 4.811 4.556 -0.000 0.000 0.290 128 H C 0.650 175.979 175.328 0.001 0.000 1.065 128 H CA 0.376 56.426 56.048 0.003 0.000 1.477 128 H CB 0.511 30.272 29.762 -0.001 0.000 1.484 128 H HN 0.764 nan 8.280 nan 0.000 0.504 129 I N 3.509 123.835 120.570 -0.407 0.000 2.810 129 I HA 0.302 4.472 4.170 -0.000 0.000 0.262 129 I C 0.745 176.600 176.117 -0.436 0.000 1.131 129 I CA 0.738 61.850 61.300 -0.313 0.000 1.453 129 I CB 0.143 38.015 38.000 -0.215 0.000 1.161 129 I HN 0.664 nan 8.210 nan 0.000 0.444 130 A N 0.038 122.481 122.820 -0.629 0.000 2.544 130 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 130 A C -0.928 176.507 177.584 -0.249 0.000 1.055 130 A CA -0.456 51.344 52.037 -0.394 0.000 0.651 130 A CB 0.746 19.630 19.000 -0.194 0.000 1.296 130 A HN 0.057 nan 8.150 nan 0.000 0.431 131 T N -0.631 113.905 114.554 -0.030 0.000 2.861 131 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 131 T C -1.133 173.573 174.700 0.010 0.000 1.003 131 T CA -0.498 61.639 62.100 0.062 0.000 0.977 131 T CB 1.204 70.157 68.868 0.142 0.000 0.996 131 T HN 0.579 nan 8.240 nan 0.000 0.448 132 L N 2.365 123.590 121.223 0.002 0.000 2.356 132 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 132 L C 1.180 178.048 176.870 -0.003 0.000 0.996 132 L CA -0.462 54.372 54.840 -0.010 0.000 0.822 132 L CB 1.597 43.641 42.059 -0.025 0.000 1.256 132 L HN 0.921 nan 8.230 nan 0.000 0.413 133 E N 1.828 122.026 120.200 -0.004 0.000 1.983 133 E HA 0.010 4.360 4.350 -0.000 0.000 0.202 133 E C -0.239 176.358 176.600 -0.006 0.000 0.944 133 E CA 0.845 57.244 56.400 -0.002 0.000 0.903 133 E CB 0.434 30.133 29.700 -0.003 0.000 0.843 133 E HN 0.508 nan 8.360 nan 0.000 0.542 134 E N -1.863 118.332 120.200 -0.008 0.000 2.343 134 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 134 E C -0.405 176.188 176.600 -0.011 0.000 0.895 134 E CA 0.007 56.402 56.400 -0.009 0.000 0.767 134 E CB 1.747 31.443 29.700 -0.006 0.000 1.248 134 E HN 0.621 nan 8.360 nan 0.000 0.440 135 G N 1.553 110.346 108.800 -0.012 0.000 2.337 135 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.290 135 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.290 135 G C 0.654 175.542 174.900 -0.019 0.000 1.003 135 G CA 0.622 45.714 45.100 -0.015 0.000 0.825 135 G HN 0.533 nan 8.290 nan 0.000 0.509 136 G N 0.023 108.811 108.800 -0.021 0.000 2.716 136 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 136 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 136 G C 0.513 175.392 174.900 -0.035 0.000 0.811 136 G CA -0.673 44.411 45.100 -0.028 0.000 1.758 136 G HN 0.569 nan 8.290 nan 0.000 0.512 137 R N 1.758 122.236 120.500 -0.037 0.000 2.325 137 R HA 0.185 4.524 4.340 -0.000 0.000 0.323 137 R C -0.746 175.521 176.300 -0.055 0.000 1.177 137 R CA -0.567 55.508 56.100 -0.041 0.000 1.018 137 R CB 0.714 30.992 30.300 -0.036 0.000 1.070 137 R HN 0.328 nan 8.270 nan 0.000 0.495 138 L N 3.552 124.739 121.223 -0.061 0.000 2.342 138 L HA 0.431 4.771 4.340 -0.000 0.000 0.276 138 L C -1.179 175.645 176.870 -0.076 0.000 0.997 138 L CA -0.493 54.301 54.840 -0.076 0.000 0.838 138 L CB 1.320 43.328 42.059 -0.085 0.000 1.224 138 L HN 0.437 nan 8.230 nan 0.000 0.416 139 N N 6.540 125.194 118.700 -0.076 0.000 2.295 139 N HA 0.774 5.514 4.740 -0.000 0.000 0.293 139 N C -1.455 174.019 175.510 -0.061 0.000 1.040 139 N CA -0.312 52.704 53.050 -0.057 0.000 0.840 139 N CB 2.006 40.471 38.487 -0.037 0.000 1.468 139 N HN 0.799 nan 8.380 nan 0.000 0.478 140 M N 0.286 119.872 119.600 -0.023 0.000 2.603 140 M HA 0.454 4.934 4.480 -0.000 0.000 0.275 140 M C -1.459 174.901 176.300 0.099 0.000 1.226 140 M CA -0.915 54.394 55.300 0.015 0.000 0.870 140 M CB 2.512 35.104 32.600 -0.013 0.000 1.716 140 M HN 0.341 nan 8.290 nan 0.000 0.482 141 E N 2.294 122.586 120.200 0.154 0.000 2.165 141 E HA 0.602 4.952 4.350 -0.000 0.000 0.266 141 E C -1.636 175.061 176.600 0.162 0.000 0.889 141 E CA -0.914 55.587 56.400 0.168 0.000 0.756 141 E CB 2.280 32.076 29.700 0.159 0.000 1.131 141 E HN 0.782 nan 8.360 nan 0.000 0.411 142 V N 2.367 122.382 119.914 0.168 0.000 2.357 142 V HA 0.576 4.696 4.120 -0.000 0.000 0.284 142 V C -0.271 175.859 176.094 0.060 0.000 1.018 142 V CA -1.074 61.300 62.300 0.124 0.000 0.841 142 V CB 1.026 32.950 31.823 0.168 0.000 0.991 142 V HN 0.699 nan 8.190 nan 0.000 0.437 143 R N 4.450 124.976 120.500 0.044 0.000 2.389 143 R HA 0.665 5.005 4.340 -0.000 0.000 0.295 143 R C -1.050 175.276 176.300 0.044 0.000 1.075 143 R CA 0.081 56.196 56.100 0.025 0.000 1.005 143 R CB 1.041 31.341 30.300 0.000 0.000 0.987 143 R HN 0.716 nan 8.270 nan 0.000 0.452 144 V N 4.270 124.229 119.914 0.075 0.000 2.789 144 V HA 0.461 4.581 4.120 -0.000 0.000 0.311 144 V C -0.834 175.418 176.094 0.263 0.000 1.073 144 V CA -0.702 61.697 62.300 0.165 0.000 0.921 144 V CB 2.327 34.267 31.823 0.194 0.000 1.009 144 V HN 0.918 nan 8.190 nan 0.000 0.426 145 D N 1.054 121.661 120.400 0.345 0.000 2.559 145 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 145 D C -0.777 175.761 176.300 0.396 0.000 1.135 145 D CA -0.736 53.483 54.000 0.364 0.000 0.955 145 D CB 1.879 42.829 40.800 0.251 0.000 1.442 145 D HN 0.435 nan 8.370 nan 0.000 0.471 146 R N 0.517 121.166 120.500 0.247 0.000 2.246 146 R HA 0.706 5.046 4.340 -0.000 0.000 0.332 146 R C -0.418 175.657 176.300 -0.374 0.000 0.974 146 R CA -0.343 55.772 56.100 0.024 0.000 0.837 146 R CB 0.560 30.962 30.300 0.170 0.000 1.145 146 R HN 0.564 nan 8.270 nan 0.000 0.467 147 G N 1.607 109.758 108.800 -1.081 0.000 3.021 147 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 147 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 147 G C -1.549 172.680 174.900 -1.118 0.000 1.291 147 G CA -0.415 43.774 45.100 -1.519 0.000 0.834 147 G HN 0.373 nan 8.290 nan 0.000 0.564 148 V N -0.242 119.271 119.914 -0.668 0.000 2.808 148 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 148 V C 0.836 177.066 176.094 0.225 0.000 1.099 148 V CA 0.428 62.679 62.300 -0.081 0.000 0.920 148 V CB 0.756 32.547 31.823 -0.053 0.000 1.014 148 V HN 2.345 nan 8.190 nan 0.000 0.425 149 G N 2.720 111.691 108.800 0.286 0.000 2.598 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 149 G C -0.995 174.108 174.900 0.338 0.000 1.302 149 G CA 0.579 45.842 45.100 0.271 0.000 0.903 149 G HN 1.674 nan 8.290 nan 0.000 0.575 150 Y N -0.355 120.011 120.300 0.110 0.000 2.387 150 Y HA 0.642 5.192 4.550 -0.000 0.000 0.336 150 Y C -0.033 175.877 175.900 0.016 0.000 1.067 150 Y CA -0.679 57.432 58.100 0.019 0.000 1.114 150 Y CB 1.955 40.407 38.460 -0.015 0.000 1.208 150 Y HN 0.704 nan 8.280 nan 0.000 0.458 151 V N 7.457 126.838 119.914 -0.888 0.000 2.569 151 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 151 V C -2.593 172.862 176.094 -1.064 0.000 1.044 151 V CA -2.059 59.813 62.300 -0.714 0.000 0.874 151 V CB 1.842 33.500 31.823 -0.275 0.000 1.002 151 V HN 0.711 nan 8.190 nan 0.000 0.424 152 P HA 0.226 nan 4.420 nan 0.000 0.276 152 P C 0.724 177.697 177.300 -0.545 0.000 1.235 152 P CA -0.105 62.710 63.100 -0.476 0.000 0.772 152 P CB 1.180 32.795 31.700 -0.142 0.000 0.871 153 A N 3.583 126.177 122.820 -0.378 0.000 2.093 153 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 153 A C 1.566 179.131 177.584 -0.033 0.000 1.162 153 A CA 1.781 53.724 52.037 -0.157 0.000 0.655 153 A CB -0.863 18.191 19.000 0.091 0.000 0.805 153 A HN 0.524 nan 8.150 nan 0.000 0.461 154 E N -0.776 119.377 120.200 -0.078 0.000 2.371 154 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 154 E C 1.830 178.423 176.600 -0.012 0.000 1.012 154 E CA 0.898 57.298 56.400 0.000 0.000 0.860 154 E CB -0.020 29.685 29.700 0.008 0.000 0.811 154 E HN 0.692 nan 8.360 nan 0.000 0.502 155 K N -0.010 120.321 120.400 -0.114 0.000 2.098 155 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 155 K C 1.980 178.592 176.600 0.020 0.000 1.051 155 K CA 1.144 57.386 56.287 -0.074 0.000 0.957 155 K CB 0.063 32.483 32.500 -0.134 0.000 0.738 155 K HN 0.458 nan 8.250 nan 0.000 0.447 156 H N -2.424 116.638 119.070 -0.015 0.000 2.388 156 H HA 0.208 4.764 4.556 -0.000 0.000 0.304 156 H C 0.730 176.058 175.328 0.001 0.000 1.049 156 H CA 0.232 56.279 56.048 -0.001 0.000 1.371 156 H CB -0.108 29.657 29.762 0.004 0.000 1.436 156 H HN 0.206 nan 8.280 nan 0.000 0.544 157 G N 2.314 111.394 108.800 0.466 0.000 2.363 157 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.286 157 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.286 157 G C -0.529 174.351 174.900 -0.034 0.000 0.975 157 G CA 0.335 45.524 45.100 0.149 0.000 1.309 157 G HN 0.348 nan 8.290 nan 0.000 0.491 158 I N 0.901 121.337 120.570 -0.224 0.000 2.496 158 I HA 0.328 4.498 4.170 -0.000 0.000 0.285 158 I C 0.654 176.710 176.117 -0.100 0.000 1.080 158 I CA 0.027 61.213 61.300 -0.189 0.000 1.404 158 I CB 1.162 38.998 38.000 -0.273 0.000 1.403 158 I HN 0.042 nan 8.210 nan 0.000 0.539 159 K N 5.332 125.689 120.400 -0.072 0.000 2.842 159 K HA 0.226 4.546 4.320 -0.000 0.000 0.176 159 K C -0.171 176.383 176.600 -0.076 0.000 1.080 159 K CA -0.280 55.972 56.287 -0.060 0.000 0.954 159 K CB 0.856 33.334 32.500 -0.037 0.000 1.203 159 K HN 0.467 nan 8.250 nan 0.000 0.611 160 D N 0.917 121.262 120.400 -0.093 0.000 2.077 160 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 160 D C 0.544 176.751 176.300 -0.154 0.000 0.986 160 D CA 1.291 55.226 54.000 -0.109 0.000 0.829 160 D CB 0.415 41.153 40.800 -0.105 0.000 0.983 160 D HN 0.185 nan 8.370 nan 0.000 0.453 161 R N 0.214 120.572 120.500 -0.235 0.000 2.637 161 R HA 0.300 4.640 4.340 -0.000 0.000 0.291 161 R C 1.518 177.696 176.300 -0.204 0.000 0.963 161 R CA -0.378 55.528 56.100 -0.324 0.000 0.901 161 R CB 1.469 31.310 30.300 -0.766 0.000 1.160 161 R HN -0.045 nan 8.270 nan 0.000 0.457 162 I N -0.271 120.224 120.570 -0.126 0.000 2.502 162 I HA -0.219 3.951 4.170 -0.000 0.000 0.258 162 I C 0.433 176.559 176.117 0.015 0.000 1.172 162 I CA 1.564 62.840 61.300 -0.040 0.000 1.430 162 I CB -0.219 37.771 38.000 -0.017 0.000 1.086 162 I HN 0.596 nan 8.210 nan 0.000 0.440 163 N N 0.926 119.648 118.700 0.036 0.000 2.275 163 N HA 0.407 5.147 4.740 -0.000 0.000 0.236 163 N C 0.061 175.773 175.510 0.336 0.000 1.154 163 N CA -0.216 52.959 53.050 0.209 0.000 0.866 163 N CB 0.701 39.394 38.487 0.343 0.000 1.093 163 N HN 0.385 nan 8.380 nan 0.000 0.515 164 A N 1.379 124.307 122.820 0.180 0.000 2.295 164 A HA 0.513 4.833 4.320 -0.000 0.000 0.318 164 A C -0.109 177.552 177.584 0.129 0.000 1.134 164 A CA -0.572 51.621 52.037 0.261 0.000 0.827 164 A CB 0.555 19.601 19.000 0.077 0.000 1.136 164 A HN 0.261 nan 8.150 nan 0.000 0.493 165 I N 0.207 120.842 120.570 0.108 0.000 2.339 165 I HA 0.555 4.725 4.170 -0.000 0.000 0.290 165 I C -3.029 173.106 176.117 0.030 0.000 0.994 165 I CA -2.787 58.546 61.300 0.054 0.000 1.191 165 I CB 1.017 39.029 38.000 0.020 0.000 1.343 165 I HN 0.150 nan 8.210 nan 0.000 0.458 166 P HA 0.259 nan 4.420 nan 0.000 0.271 166 P C -0.391 176.959 177.300 0.082 0.000 1.216 166 P CA -0.050 63.067 63.100 0.029 0.000 0.776 166 P CB 1.196 32.937 31.700 0.069 0.000 0.881 167 V N 2.395 122.365 119.914 0.094 0.000 3.096 167 V HA 0.319 4.439 4.120 -0.000 0.000 0.319 167 V C 0.078 176.230 176.094 0.098 0.000 1.103 167 V CA -0.731 61.612 62.300 0.072 0.000 1.016 167 V CB 1.655 33.494 31.823 0.027 0.000 1.090 167 V HN 0.402 nan 8.190 nan 0.000 0.449 168 D N 1.753 122.147 120.400 -0.009 0.000 2.345 168 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 168 D C 0.088 176.265 176.300 -0.204 0.000 1.108 168 D CA 0.139 54.061 54.000 -0.131 0.000 0.894 168 D CB 1.537 42.318 40.800 -0.031 0.000 1.203 168 D HN 0.768 nan 8.370 nan 0.000 0.430 169 A N 1.564 124.121 122.820 -0.439 0.000 2.309 169 A HA 0.425 4.745 4.320 -0.000 0.000 0.290 169 A C 0.154 177.396 177.584 -0.570 0.000 1.206 169 A CA -0.657 50.997 52.037 -0.638 0.000 0.850 169 A CB 0.278 18.836 19.000 -0.736 0.000 1.118 169 A HN 0.421 nan 8.150 nan 0.000 0.523 170 V N 1.101 120.697 119.914 -0.529 0.000 2.260 170 V HA 0.489 4.609 4.120 -0.000 0.000 0.263 170 V C -0.182 175.776 176.094 -0.227 0.000 1.036 170 V CA -0.250 61.921 62.300 -0.216 0.000 0.874 170 V CB -0.788 30.999 31.823 -0.060 0.000 1.116 170 V HN 0.647 nan 8.190 nan 0.000 0.454 171 F N 1.449 121.431 119.950 0.054 0.000 2.293 171 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 171 F C 2.018 177.837 175.800 0.031 0.000 1.089 171 F CA 0.936 58.953 58.000 0.029 0.000 1.377 171 F CB -0.318 38.698 39.000 0.026 0.000 1.051 171 F HN 0.512 nan 8.300 nan 0.000 0.511 172 S N 2.141 117.973 115.700 0.220 0.000 2.670 172 S HA 0.002 4.472 4.470 -0.000 0.000 0.308 172 S C -1.753 172.915 174.600 0.114 0.000 1.232 172 S CA -0.923 57.367 58.200 0.149 0.000 1.126 172 S CB 0.304 63.576 63.200 0.120 0.000 0.897 172 S HN -0.087 nan 8.310 nan 0.000 0.508 173 P HA 0.144 nan 4.420 nan 0.000 0.253 173 P C -0.755 176.602 177.300 0.094 0.000 1.281 173 P CA 0.161 63.310 63.100 0.082 0.000 0.792 173 P CB 0.213 31.951 31.700 0.064 0.000 1.193 174 V N 0.140 120.117 119.914 0.105 0.000 2.715 174 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 174 V C 1.343 177.506 176.094 0.115 0.000 1.054 174 V CA -0.611 61.769 62.300 0.132 0.000 0.928 174 V CB 2.878 34.787 31.823 0.144 0.000 1.007 174 V HN -0.111 nan 8.190 nan 0.000 0.437 175 R N 2.090 122.669 120.500 0.132 0.000 2.140 175 R HA 0.287 4.627 4.340 -0.000 0.000 0.200 175 R C 0.251 176.592 176.300 0.068 0.000 1.069 175 R CA 0.447 56.584 56.100 0.061 0.000 1.088 175 R CB 0.640 30.936 30.300 -0.005 0.000 1.012 175 R HN 0.844 nan 8.270 nan 0.000 0.500 176 R N -0.315 120.290 120.500 0.176 0.000 2.584 176 R HA 0.506 4.846 4.340 -0.000 0.000 0.276 176 R C -1.440 175.147 176.300 0.478 0.000 1.046 176 R CA -0.757 55.482 56.100 0.231 0.000 0.906 176 R CB 1.939 32.255 30.300 0.026 0.000 1.215 176 R HN -0.178 nan 8.270 nan 0.000 0.449 177 V N 1.230 121.343 119.914 0.332 0.000 2.628 177 V HA 0.904 5.024 4.120 -0.000 0.000 0.306 177 V C -0.648 175.618 176.094 0.287 0.000 1.045 177 V CA -0.488 62.000 62.300 0.314 0.000 0.905 177 V CB 1.795 33.757 31.823 0.231 0.000 0.997 177 V HN 1.020 nan 8.190 nan 0.000 0.436 178 A N 4.481 127.467 122.820 0.277 0.000 2.488 178 A HA 0.883 5.203 4.320 -0.000 0.000 0.295 178 A C -1.252 176.463 177.584 0.218 0.000 1.045 178 A CA -0.470 51.685 52.037 0.198 0.000 0.703 178 A CB 1.444 20.583 19.000 0.232 0.000 1.271 178 A HN 1.153 nan 8.150 nan 0.000 0.400 179 F N 0.512 120.530 119.950 0.113 0.000 2.532 179 F HA 0.848 5.375 4.527 -0.000 0.000 0.321 179 F C -0.431 175.418 175.800 0.082 0.000 1.089 179 F CA -0.841 57.215 58.000 0.094 0.000 0.926 179 F CB 1.739 40.790 39.000 0.086 0.000 1.168 179 F HN 0.475 nan 8.300 nan 0.000 0.459 180 Q N 2.575 122.568 119.800 0.320 0.000 2.375 180 Q HA 0.585 4.925 4.340 -0.000 0.000 0.271 180 Q C -1.622 174.533 176.000 0.258 0.000 1.074 180 Q CA -0.923 54.994 55.803 0.190 0.000 0.808 180 Q CB 3.051 31.854 28.738 0.107 0.000 1.327 180 Q HN 0.757 nan 8.270 nan 0.000 0.441 181 V N 3.059 123.099 119.914 0.210 0.000 2.350 181 V HA 0.357 4.477 4.120 -0.000 0.000 0.285 181 V C -0.214 175.940 176.094 0.101 0.000 1.014 181 V CA -0.540 61.864 62.300 0.174 0.000 0.831 181 V CB 1.431 33.376 31.823 0.202 0.000 1.000 181 V HN 0.680 nan 8.190 nan 0.000 0.433 182 E N 2.550 122.797 120.200 0.078 0.000 2.281 182 E HA 0.414 4.764 4.350 -0.000 0.000 0.257 182 E C -0.882 175.740 176.600 0.037 0.000 0.971 182 E CA -1.021 55.409 56.400 0.051 0.000 0.839 182 E CB 1.150 30.876 29.700 0.044 0.000 1.238 182 E HN 0.771 nan 8.360 nan 0.000 0.412 183 D N 0.275 120.690 120.400 0.025 0.000 2.378 183 D HA -0.037 4.603 4.640 -0.000 0.000 0.238 183 D C -0.047 176.261 176.300 0.013 0.000 1.180 183 D CA -0.074 53.935 54.000 0.015 0.000 0.895 183 D CB 0.319 41.126 40.800 0.011 0.000 1.192 183 D HN 0.104 nan 8.370 nan 0.000 0.438 184 T N -0.028 114.529 114.554 0.005 0.000 2.937 184 T HA 0.019 4.369 4.350 -0.000 0.000 0.316 184 T C 1.221 175.923 174.700 0.004 0.000 1.079 184 T CA 0.143 62.244 62.100 0.002 0.000 1.131 184 T CB 0.750 69.615 68.868 -0.006 0.000 1.000 184 T HN 0.564 nan 8.240 nan 0.000 0.549 185 R N 2.553 123.056 120.500 0.005 0.000 2.167 185 R HA 0.465 4.805 4.340 -0.000 0.000 0.195 185 R C 0.299 176.601 176.300 0.002 0.000 1.027 185 R CA 0.003 56.106 56.100 0.004 0.000 1.114 185 R CB 0.253 30.557 30.300 0.007 0.000 1.075 185 R HN 0.556 nan 8.270 nan 0.000 0.538 186 L N -0.184 121.041 121.223 0.003 0.000 2.327 186 L HA 0.712 5.052 4.340 -0.000 0.000 0.258 186 L C -1.171 175.699 176.870 -0.001 0.000 1.024 186 L CA -0.007 54.834 54.840 0.001 0.000 0.825 186 L CB 2.372 44.434 42.059 0.004 0.000 1.386 186 L HN 0.458 nan 8.230 nan 0.000 0.417 187 G N 1.403 110.202 108.800 -0.002 0.000 2.392 187 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.677 187 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.677 187 G C -0.596 174.300 174.900 -0.006 0.000 1.334 187 G CA -0.012 45.085 45.100 -0.005 0.000 0.961 187 G HN 0.840 nan 8.290 nan 0.000 0.616 188 Q N -1.091 118.704 119.800 -0.008 0.000 2.360 188 Q HA 0.402 4.742 4.340 -0.000 0.000 0.202 188 Q C 1.028 177.022 176.000 -0.010 0.000 0.915 188 Q CA 0.240 56.039 55.803 -0.007 0.000 0.943 188 Q CB 0.754 29.489 28.738 -0.006 0.000 1.064 188 Q HN 0.333 nan 8.270 nan 0.000 0.511 189 R N 0.184 120.675 120.500 -0.014 0.000 2.803 189 R HA 0.345 4.685 4.340 -0.000 0.000 0.276 189 R C 0.229 176.518 176.300 -0.018 0.000 0.978 189 R CA -0.242 55.847 56.100 -0.018 0.000 0.939 189 R CB 1.319 31.604 30.300 -0.025 0.000 1.179 189 R HN -0.017 nan 8.270 nan 0.000 0.472 190 T N 0.341 114.885 114.554 -0.017 0.000 3.054 190 T HA -0.023 4.327 4.350 -0.000 0.000 0.259 190 T C -0.136 174.553 174.700 -0.019 0.000 1.092 190 T CA 0.528 62.619 62.100 -0.015 0.000 1.121 190 T CB -0.108 68.754 68.868 -0.010 0.000 0.912 190 T HN 0.663 nan 8.240 nan 0.000 0.489 191 D N 2.732 123.116 120.400 -0.027 0.000 2.541 191 D HA 0.213 4.853 4.640 -0.000 0.000 0.231 191 D C -0.200 176.068 176.300 -0.054 0.000 1.163 191 D CA 0.166 54.144 54.000 -0.036 0.000 1.077 191 D CB -0.019 40.757 40.800 -0.040 0.000 1.110 191 D HN 0.340 nan 8.370 nan 0.000 0.499 192 L N 0.524 121.720 121.223 -0.044 0.000 2.415 192 L HA 0.360 4.700 4.340 -0.000 0.000 0.256 192 L C -0.674 176.175 176.870 -0.035 0.000 1.010 192 L CA -1.184 53.621 54.840 -0.057 0.000 0.826 192 L CB 2.193 44.224 42.059 -0.047 0.000 1.405 192 L HN -0.075 nan 8.230 nan 0.000 0.410 193 D N 0.672 121.048 120.400 -0.040 0.000 2.177 193 D HA 0.348 4.988 4.640 -0.000 0.000 0.247 193 D C -0.495 175.818 176.300 0.022 0.000 1.063 193 D CA -0.286 53.713 54.000 -0.002 0.000 0.867 193 D CB 1.664 42.464 40.800 -0.001 0.000 1.168 193 D HN 0.257 nan 8.370 nan 0.000 0.445 194 K N 3.012 123.437 120.400 0.043 0.000 2.679 194 K HA 0.274 4.594 4.320 -0.000 0.000 0.188 194 K C -1.237 175.410 176.600 0.079 0.000 1.055 194 K CA -0.719 55.600 56.287 0.053 0.000 1.006 194 K CB 0.316 32.842 32.500 0.042 0.000 1.317 194 K HN 0.306 nan 8.250 nan 0.000 0.584 195 L N 3.400 124.674 121.223 0.086 0.000 2.410 195 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 195 L C -0.560 176.386 176.870 0.127 0.000 1.144 195 L CA 0.847 55.752 54.840 0.109 0.000 0.863 195 L CB 0.962 43.055 42.059 0.057 0.000 1.140 195 L HN 0.610 nan 8.230 nan 0.000 0.463 196 T N 4.523 119.169 114.554 0.153 0.000 2.937 196 T HA 0.593 4.942 4.350 -0.000 0.000 0.297 196 T C -0.693 174.118 174.700 0.185 0.000 0.991 196 T CA -0.793 61.395 62.100 0.146 0.000 0.990 196 T CB 0.743 69.661 68.868 0.084 0.000 0.991 196 T HN 0.685 nan 8.240 nan 0.000 0.440 197 L N 1.882 123.238 121.223 0.222 0.000 2.341 197 L HA 0.857 5.197 4.340 -0.000 0.000 0.278 197 L C -0.156 176.833 176.870 0.199 0.000 1.005 197 L CA -1.438 53.551 54.840 0.247 0.000 0.818 197 L CB 1.635 43.857 42.059 0.272 0.000 1.259 197 L HN 0.803 nan 8.230 nan 0.000 0.418 198 R N 3.746 124.310 120.500 0.107 0.000 2.338 198 R HA 0.804 5.144 4.340 -0.000 0.000 0.317 198 R C -1.164 175.121 176.300 -0.026 0.000 0.968 198 R CA -0.638 55.438 56.100 -0.039 0.000 0.849 198 R CB 1.384 31.616 30.300 -0.114 0.000 1.128 198 R HN 0.715 nan 8.270 nan 0.000 0.448 199 I N 1.706 122.289 120.570 0.020 0.000 2.603 199 I HA 0.442 4.612 4.170 -0.000 0.000 0.300 199 I C -0.411 175.716 176.117 0.016 0.000 1.017 199 I CA -0.917 60.450 61.300 0.111 0.000 1.098 199 I CB 1.864 40.021 38.000 0.260 0.000 1.279 199 I HN 0.439 nan 8.210 nan 0.000 0.437 200 W N 3.952 125.346 121.300 0.157 0.000 2.538 200 W HA 0.410 5.070 4.660 -0.000 0.000 0.322 200 W C -0.439 176.121 176.519 0.069 0.000 1.028 200 W CA -0.496 56.890 57.345 0.068 0.000 1.228 200 W CB 2.350 31.783 29.460 -0.045 0.000 1.356 200 W HN 0.440 nan 8.180 nan 0.000 0.452 201 T N -1.487 113.236 114.554 0.282 0.000 2.887 201 T HA 0.189 4.539 4.350 -0.000 0.000 0.288 201 T C 0.779 175.565 174.700 0.144 0.000 1.021 201 T CA -0.629 61.581 62.100 0.184 0.000 1.000 201 T CB 2.193 71.150 68.868 0.148 0.000 1.034 201 T HN 0.339 nan 8.240 nan 0.000 0.467 202 D N 0.767 121.227 120.400 0.100 0.000 2.219 202 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 202 D C 1.609 177.945 176.300 0.061 0.000 0.970 202 D CA 1.451 55.492 54.000 0.069 0.000 0.851 202 D CB -0.484 40.343 40.800 0.045 0.000 0.943 202 D HN 1.080 nan 8.370 nan 0.000 0.488 203 G N -0.549 108.289 108.800 0.063 0.000 3.134 203 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.195 203 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.195 203 G C 1.133 176.053 174.900 0.033 0.000 1.054 203 G CA 0.733 45.864 45.100 0.052 0.000 0.828 203 G HN 0.423 nan 8.290 nan 0.000 0.462 204 S N 0.164 115.871 115.700 0.011 0.000 2.390 204 S HA -0.082 4.388 4.470 -0.000 0.000 0.234 204 S C 1.540 176.139 174.600 -0.001 0.000 1.063 204 S CA 3.692 61.879 58.200 -0.022 0.000 1.108 204 S CB -0.696 62.476 63.200 -0.047 0.000 0.975 204 S HN 2.060 nan 8.310 nan 0.000 0.442 205 V N -2.854 117.075 119.914 0.024 0.000 3.182 205 V HA 0.791 4.911 4.120 -0.000 0.000 0.311 205 V C 0.051 176.184 176.094 0.065 0.000 1.221 205 V CA -0.395 61.928 62.300 0.038 0.000 1.060 205 V CB 1.175 33.019 31.823 0.035 0.000 1.164 205 V HN 0.238 nan 8.190 nan 0.000 0.466 206 T N 0.316 114.916 114.554 0.077 0.000 2.940 206 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 206 T C -2.054 172.734 174.700 0.147 0.000 1.033 206 T CA -1.362 60.802 62.100 0.106 0.000 1.033 206 T CB 1.740 70.669 68.868 0.102 0.000 1.079 206 T HN 0.717 nan 8.240 nan 0.000 0.496 207 P HA -0.114 nan 4.420 nan 0.000 0.217 207 P C 1.624 179.143 177.300 0.364 0.000 1.162 207 P CA 0.960 64.244 63.100 0.306 0.000 0.901 207 P CB 0.065 31.946 31.700 0.301 0.000 0.793 208 L N -0.367 121.122 121.223 0.443 0.000 1.989 208 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 208 L C 2.359 179.261 176.870 0.054 0.000 1.071 208 L CA 1.832 56.837 54.840 0.275 0.000 0.749 208 L CB -0.806 41.452 42.059 0.332 0.000 0.890 208 L HN -0.043 nan 8.230 nan 0.000 0.431 209 E N 0.048 120.296 120.200 0.080 0.000 2.086 209 E HA -0.358 3.992 4.350 -0.000 0.000 0.205 209 E C 2.065 178.667 176.600 0.004 0.000 1.027 209 E CA 1.529 57.950 56.400 0.036 0.000 0.830 209 E CB -0.516 29.212 29.700 0.047 0.000 0.751 209 E HN 0.704 nan 8.360 nan 0.000 0.456 210 A N 1.902 124.737 122.820 0.024 0.000 1.842 210 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 210 A C 2.296 179.848 177.584 -0.053 0.000 1.206 210 A CA 1.816 53.858 52.037 0.009 0.000 0.630 210 A CB -1.064 17.967 19.000 0.052 0.000 0.839 210 A HN 0.257 nan 8.150 nan 0.000 0.447 211 L N 0.874 122.022 121.223 -0.124 0.000 2.040 211 L HA -0.342 3.998 4.340 -0.000 0.000 0.228 211 L C 1.909 178.649 176.870 -0.218 0.000 1.092 211 L CA 2.895 57.578 54.840 -0.263 0.000 0.805 211 L CB -1.356 40.312 42.059 -0.651 0.000 0.905 211 L HN 0.620 nan 8.230 nan 0.000 0.443 212 N N -1.427 117.159 118.700 -0.190 0.000 2.043 212 N HA -0.253 4.487 4.740 -0.000 0.000 0.193 212 N C 1.767 177.216 175.510 -0.102 0.000 1.037 212 N CA 1.561 54.523 53.050 -0.147 0.000 0.851 212 N CB -0.286 38.143 38.487 -0.097 0.000 1.027 212 N HN 0.554 nan 8.380 nan 0.000 0.422 213 Q N 0.570 120.329 119.800 -0.068 0.000 2.077 213 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 213 Q C 2.344 178.315 176.000 -0.048 0.000 0.989 213 Q CA 1.659 57.432 55.803 -0.048 0.000 0.853 213 Q CB -0.236 28.486 28.738 -0.026 0.000 0.907 213 Q HN 0.443 nan 8.270 nan 0.000 0.418 214 A N 0.364 123.156 122.820 -0.046 0.000 1.865 214 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 214 A C 2.350 179.905 177.584 -0.048 0.000 1.191 214 A CA 1.835 53.854 52.037 -0.031 0.000 0.623 214 A CB -1.033 17.948 19.000 -0.033 0.000 0.826 214 A HN 0.245 nan 8.150 nan 0.000 0.444 215 V N 0.301 120.161 119.914 -0.091 0.000 2.317 215 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 215 V C 2.607 178.651 176.094 -0.083 0.000 1.065 215 V CA 2.358 64.595 62.300 -0.106 0.000 1.049 215 V CB -0.853 30.874 31.823 -0.161 0.000 0.651 215 V HN 0.537 nan 8.190 nan 0.000 0.450 216 E N -0.041 120.109 120.200 -0.082 0.000 2.031 216 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 216 E C 2.224 178.771 176.600 -0.089 0.000 0.994 216 E CA 1.547 57.896 56.400 -0.085 0.000 0.800 216 E CB -0.297 29.355 29.700 -0.080 0.000 0.752 216 E HN 0.600 nan 8.360 nan 0.000 0.447 217 I N 0.980 121.510 120.570 -0.067 0.000 2.248 217 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 217 I C 2.573 178.689 176.117 -0.001 0.000 1.107 217 I CA 0.642 61.898 61.300 -0.073 0.000 1.373 217 I CB -0.362 37.654 38.000 0.027 0.000 1.055 217 I HN 0.106 nan 8.210 nan 0.000 0.418 218 L N 0.901 122.157 121.223 0.055 0.000 1.961 218 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 218 L C 2.691 179.588 176.870 0.046 0.000 1.072 218 L CA 1.866 56.767 54.840 0.100 0.000 0.749 218 L CB -0.801 41.273 42.059 0.026 0.000 0.889 218 L HN 0.087 nan 8.230 nan 0.000 0.432 219 R N -0.257 120.225 120.500 -0.030 0.000 2.113 219 R HA -0.252 4.088 4.340 -0.000 0.000 0.244 219 R C 2.279 178.507 176.300 -0.119 0.000 1.142 219 R CA 2.190 58.252 56.100 -0.062 0.000 0.953 219 R CB -0.515 29.735 30.300 -0.084 0.000 0.860 219 R HN 0.570 nan 8.270 nan 0.000 0.438 220 E N -0.896 119.189 120.200 -0.193 0.000 2.114 220 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 220 E C 1.973 178.296 176.600 -0.462 0.000 1.008 220 E CA 1.469 57.658 56.400 -0.352 0.000 0.810 220 E CB -0.052 29.413 29.700 -0.392 0.000 0.739 220 E HN 0.503 nan 8.360 nan 0.000 0.456 221 H N -0.524 118.467 119.070 -0.132 0.000 2.363 221 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 221 H C 2.256 177.507 175.328 -0.128 0.000 1.074 221 H CA 0.811 56.844 56.048 -0.024 0.000 1.354 221 H CB -0.131 29.656 29.762 0.043 0.000 1.397 221 H HN 0.127 nan 8.280 nan 0.000 0.516 222 L N 0.444 121.703 121.223 0.060 0.000 2.051 222 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 222 L C 2.739 179.660 176.870 0.084 0.000 1.076 222 L CA 1.923 56.847 54.840 0.140 0.000 0.758 222 L CB -1.294 40.826 42.059 0.103 0.000 0.890 222 L HN 0.261 nan 8.230 nan 0.000 0.433 223 T N -2.081 112.410 114.554 -0.105 0.000 2.881 223 T HA -0.233 4.117 4.350 -0.000 0.000 0.270 223 T C 1.617 176.242 174.700 -0.126 0.000 1.068 223 T CA 0.867 62.883 62.100 -0.141 0.000 1.131 223 T CB -0.280 68.422 68.868 -0.277 0.000 0.871 223 T HN 0.281 nan 8.240 nan 0.000 0.479 224 Y N 0.095 120.309 120.300 -0.142 0.000 2.716 224 Y HA 0.141 4.691 4.550 -0.000 0.000 0.302 224 Y C 1.255 177.010 175.900 -0.240 0.000 1.160 224 Y CA -0.085 57.888 58.100 -0.212 0.000 1.362 224 Y CB -0.925 37.371 38.460 -0.274 0.000 0.988 224 Y HN 0.395 nan 8.280 nan 0.000 0.546 225 F N -2.074 117.955 119.950 0.133 0.000 2.732 225 F HA 0.027 4.554 4.527 -0.000 0.000 0.303 225 F C 2.155 177.986 175.800 0.051 0.000 1.110 225 F CA -0.006 58.041 58.000 0.078 0.000 1.355 225 F CB 0.033 39.061 39.000 0.047 0.000 1.081 225 F HN -0.073 nan 8.300 nan 0.000 0.565 226 S N 1.221 117.031 115.700 0.183 0.000 2.472 226 S HA -0.164 4.306 4.470 -0.000 0.000 0.213 226 S C 0.991 175.648 174.600 0.095 0.000 1.064 226 S CA 0.922 59.190 58.200 0.113 0.000 1.144 226 S CB -0.577 62.664 63.200 0.069 0.000 1.085 226 S HN 0.449 nan 8.310 nan 0.000 0.405 227 N N 2.884 121.631 118.700 0.079 0.000 2.416 227 N HA 0.239 4.979 4.740 -0.000 0.000 0.265 227 N C -2.651 172.896 175.510 0.063 0.000 1.195 227 N CA -0.810 52.276 53.050 0.060 0.000 0.943 227 N CB -0.073 38.442 38.487 0.046 0.000 1.115 227 N HN 0.195 nan 8.380 nan 0.000 0.481 228 P HA 0.295 nan 4.420 nan 0.000 0.277 228 P C -0.413 176.909 177.300 0.037 0.000 1.276 228 P CA -0.348 62.783 63.100 0.052 0.000 0.788 228 P CB 0.597 32.322 31.700 0.042 0.000 1.114 229 Q N 0.000 119.819 119.800 0.031 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 229 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481