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 2gfh_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMGLSRVR AVFFDLDNTL IDTAGASRRG MLEVIKLLQS KYHYKEEAEI DATA SEQUENCE ICDKVQVKLS KECFHXXXXC ITDVRTSHWE EAIQETKGGA DNRKLAEECY DATA SEQUENCE FLWKSTRLQH MILADDVKAM LTELRKEVRL LLLTNGDRQT QREKIEACAC DATA SEQUENCE QSYFDAIVIG GEQKEEKPAP SIFYHCCDLL GVQPGDCVMV GDTLETDIQG DATA SEQUENCE GLNAGLKATV WINKSGRVPL TSSPMPHYMV SSVLELPALL QSIDCKVSMS 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.328 175.328 -0.001 0.000 0.993 -2 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 -2 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 -1 H N -0.527 118.543 119.070 -0.001 0.000 2.607 -1 H HA 0.776 5.328 4.556 -0.006 0.000 0.367 -1 H C 0.270 175.598 175.328 -0.001 0.000 1.181 -1 H CA 1.248 57.295 56.048 -0.001 0.000 1.402 -1 H CB -0.465 29.296 29.762 -0.002 0.000 1.474 -1 H HN 1.933 nan 8.280 nan 0.000 0.596 0 H N -0.252 118.818 119.070 -0.001 0.000 3.037 0 H HA 0.652 5.204 4.556 -0.006 0.000 0.355 0 H C -0.107 175.220 175.328 -0.000 0.000 1.263 0 H CA -0.234 55.814 56.048 -0.000 0.000 1.129 0 H CB 0.695 30.457 29.762 0.000 0.000 1.861 0 H HN 0.988 nan 8.280 nan 0.000 0.546 1 M N 1.183 120.783 119.600 0.001 0.000 2.250 1 M HA 0.464 4.940 4.480 -0.006 0.000 0.325 1 M C 1.095 177.396 176.300 0.001 0.000 1.084 1 M CA 2.044 57.345 55.300 0.001 0.000 1.161 1 M CB 0.816 33.417 32.600 0.002 0.000 1.481 1 M HN 1.117 nan 8.290 nan 0.000 0.449 2 G N 1.410 110.211 108.800 0.000 0.000 2.430 2 G HA2 0.535 4.492 3.960 -0.006 0.000 0.300 2 G HA3 0.535 4.492 3.960 -0.006 0.000 0.300 2 G C -1.845 173.055 174.900 -0.000 0.000 1.330 2 G CA -1.040 44.060 45.100 0.000 0.000 0.813 2 G HN 0.610 nan 8.290 nan 0.000 0.487 3 L N 0.005 121.228 121.223 -0.000 0.000 2.387 3 L HA 0.794 5.130 4.340 -0.006 0.000 0.266 3 L C 0.333 177.201 176.870 -0.004 0.000 1.059 3 L CA -0.895 53.944 54.840 -0.001 0.000 0.801 3 L CB 1.949 44.008 42.059 -0.000 0.000 1.223 3 L HN 0.514 nan 8.230 nan 0.000 0.456 4 S N 0.835 116.531 115.700 -0.006 0.000 2.461 4 S HA 0.372 4.838 4.470 -0.006 0.000 0.216 4 S C -0.592 174.001 174.600 -0.012 0.000 1.201 4 S CA -0.770 57.425 58.200 -0.009 0.000 1.171 4 S CB 0.353 63.546 63.200 -0.013 0.000 1.169 4 S HN 0.525 nan 8.310 nan 0.000 0.456 5 R N 1.844 122.339 120.500 -0.009 0.000 2.594 5 R HA 0.331 4.667 4.340 -0.006 0.000 0.272 5 R C -0.042 176.248 176.300 -0.016 0.000 1.074 5 R CA -0.441 55.653 56.100 -0.010 0.000 1.105 5 R CB 0.564 30.862 30.300 -0.004 0.000 1.008 5 R HN 0.418 nan 8.270 nan 0.000 0.472 6 V N 3.625 123.525 119.914 -0.023 0.000 2.673 6 V HA -0.045 4.071 4.120 -0.006 0.000 0.303 6 V C 1.369 177.455 176.094 -0.014 0.000 1.046 6 V CA 0.767 63.047 62.300 -0.033 0.000 1.126 6 V CB 0.861 32.657 31.823 -0.045 0.000 0.934 6 V HN 0.782 nan 8.190 nan 0.000 0.487 7 R N 2.364 122.857 120.500 -0.012 0.000 2.316 7 R HA 0.547 4.883 4.340 -0.006 0.000 0.201 7 R C 0.272 176.596 176.300 0.040 0.000 0.888 7 R CA 0.620 56.730 56.100 0.016 0.000 1.041 7 R CB 0.867 31.180 30.300 0.022 0.000 1.115 7 R HN 0.768 nan 8.270 nan 0.000 0.559 8 A N 0.472 123.303 122.820 0.018 0.000 2.574 8 A HA 0.600 4.916 4.320 -0.006 0.000 0.297 8 A C -1.348 176.219 177.584 -0.028 0.000 1.062 8 A CA -0.553 51.527 52.037 0.073 0.000 0.686 8 A CB 1.902 21.010 19.000 0.179 0.000 1.285 8 A HN -0.061 nan 8.150 nan 0.000 0.403 9 V N 2.267 122.236 119.914 0.091 0.000 2.487 9 V HA 0.576 4.692 4.120 -0.006 0.000 0.298 9 V C -1.244 175.001 176.094 0.252 0.000 1.028 9 V CA -0.528 61.755 62.300 -0.028 0.000 0.860 9 V CB 1.244 33.011 31.823 -0.093 0.000 0.991 9 V HN 0.667 nan 8.190 nan 0.000 0.427 10 F N 4.289 124.202 119.950 -0.062 0.000 2.408 10 F HA 0.670 5.193 4.527 -0.007 0.000 0.344 10 F C -0.231 175.508 175.800 -0.101 0.000 1.112 10 F CA -1.816 56.192 58.000 0.012 0.000 1.096 10 F CB 0.897 39.922 39.000 0.042 0.000 1.129 10 F HN 0.266 nan 8.300 nan 0.000 0.486 11 F N 1.186 121.289 119.950 0.256 0.000 2.495 11 F HA 0.326 4.848 4.527 -0.009 0.000 0.327 11 F C 0.432 176.266 175.800 0.057 0.000 1.103 11 F CA -0.998 57.101 58.000 0.165 0.000 0.949 11 F CB 1.180 40.302 39.000 0.203 0.000 1.142 11 F HN 0.337 nan 8.300 nan 0.000 0.457 12 D N 1.586 122.140 120.400 0.256 0.000 2.390 12 D HA 0.051 4.687 4.640 -0.006 0.000 0.236 12 D C 0.706 177.079 176.300 0.121 0.000 1.189 12 D CA 0.259 54.349 54.000 0.150 0.000 0.887 12 D CB 0.866 41.761 40.800 0.158 0.000 1.198 12 D HN 0.417 nan 8.370 nan 0.000 0.444 13 L N 1.254 122.503 121.223 0.043 0.000 2.276 13 L HA 0.161 4.497 4.340 -0.006 0.000 0.194 13 L C 0.072 176.968 176.870 0.044 0.000 1.099 13 L CA 1.028 55.879 54.840 0.018 0.000 0.800 13 L CB -0.059 41.987 42.059 -0.022 0.000 0.994 13 L HN 0.276 nan 8.230 nan 0.000 0.475 14 D N 2.007 122.436 120.400 0.047 0.000 2.383 14 D HA 0.046 4.682 4.640 -0.006 0.000 0.252 14 D C 0.052 176.391 176.300 0.065 0.000 1.166 14 D CA 0.293 54.325 54.000 0.052 0.000 0.879 14 D CB 0.387 41.222 40.800 0.059 0.000 1.164 14 D HN 0.291 nan 8.370 nan 0.000 0.462 15 N N 1.408 120.140 118.700 0.054 0.000 2.753 15 N HA -0.174 4.562 4.740 -0.006 0.000 0.251 15 N C 0.601 176.148 175.510 0.062 0.000 1.097 15 N CA 1.105 54.187 53.050 0.053 0.000 0.786 15 N CB -0.986 37.537 38.487 0.060 0.000 1.137 15 N HN 0.418 nan 8.380 nan 0.000 0.566 16 T N -0.669 113.930 114.554 0.075 0.000 3.221 16 T HA 0.318 4.664 4.350 -0.006 0.000 0.250 16 T C 1.863 176.611 174.700 0.080 0.000 0.988 16 T CA 0.282 62.445 62.100 0.106 0.000 1.163 16 T CB 0.445 69.414 68.868 0.168 0.000 1.098 16 T HN 0.056 nan 8.240 nan 0.000 0.422 17 L N 1.108 122.366 121.223 0.057 0.000 2.470 17 L HA 0.510 4.846 4.340 -0.006 0.000 0.219 17 L C 0.501 177.366 176.870 -0.007 0.000 1.071 17 L CA 0.187 55.029 54.840 0.003 0.000 0.850 17 L CB 0.223 42.275 42.059 -0.013 0.000 1.040 17 L HN 0.323 nan 8.230 nan 0.000 0.475 18 I N -4.400 116.176 120.570 0.010 0.000 2.785 18 I HA 0.434 4.600 4.170 -0.006 0.000 0.302 18 I C -0.871 175.255 176.117 0.015 0.000 1.069 18 I CA -0.800 60.504 61.300 0.007 0.000 1.045 18 I CB 2.064 40.069 38.000 0.007 0.000 1.236 18 I HN -0.242 nan 8.210 nan 0.000 0.429 19 D N 3.540 123.947 120.400 0.012 0.000 2.619 19 D HA 0.190 4.826 4.640 -0.006 0.000 0.224 19 D C 0.900 177.209 176.300 0.015 0.000 1.133 19 D CA -0.016 53.992 54.000 0.014 0.000 1.017 19 D CB 0.526 41.331 40.800 0.008 0.000 1.077 19 D HN 0.661 nan 8.370 nan 0.000 0.503 20 T N 0.611 115.179 114.554 0.022 0.000 2.708 20 T HA -0.158 4.188 4.350 -0.006 0.000 0.266 20 T C 1.955 176.675 174.700 0.033 0.000 1.037 20 T CA 1.493 63.606 62.100 0.023 0.000 1.146 20 T CB -0.143 68.750 68.868 0.042 0.000 0.865 20 T HN 0.464 nan 8.240 nan 0.000 0.435 21 A N 1.491 124.339 122.820 0.046 0.000 1.884 21 A HA -0.037 4.279 4.320 -0.006 0.000 0.219 21 A C 2.630 180.236 177.584 0.037 0.000 1.197 21 A CA 2.171 54.240 52.037 0.054 0.000 0.637 21 A CB -1.446 17.582 19.000 0.047 0.000 0.827 21 A HN 0.538 nan 8.150 nan 0.000 0.450 22 G N -1.282 107.526 108.800 0.013 0.000 2.421 22 G HA2 0.129 4.086 3.960 -0.006 0.000 0.217 22 G HA3 0.129 4.086 3.960 -0.006 0.000 0.217 22 G C 1.681 176.556 174.900 -0.041 0.000 1.143 22 G CA 1.259 46.352 45.100 -0.012 0.000 0.784 22 G HN 0.827 nan 8.290 nan 0.000 0.541 23 A N 0.971 123.773 122.820 -0.031 0.000 1.898 23 A HA 0.036 4.353 4.320 -0.006 0.000 0.216 23 A C 2.682 180.212 177.584 -0.089 0.000 1.181 23 A CA 2.170 54.178 52.037 -0.048 0.000 0.620 23 A CB -0.548 18.445 19.000 -0.012 0.000 0.819 23 A HN 0.288 nan 8.150 nan 0.000 0.442 24 S N -0.372 115.296 115.700 -0.052 0.000 2.382 24 S HA -0.141 4.325 4.470 -0.006 0.000 0.228 24 S C 2.047 176.731 174.600 0.141 0.000 1.027 24 S CA 1.277 59.487 58.200 0.017 0.000 0.991 24 S CB -0.306 63.009 63.200 0.191 0.000 0.823 24 S HN 0.595 nan 8.310 nan 0.000 0.469 25 R N 0.945 121.499 120.500 0.090 0.000 2.096 25 R HA 0.036 4.372 4.340 -0.006 0.000 0.235 25 R C 2.568 178.901 176.300 0.054 0.000 1.127 25 R CA 1.055 57.208 56.100 0.088 0.000 0.968 25 R CB -0.224 30.103 30.300 0.044 0.000 0.861 25 R HN 0.324 nan 8.270 nan 0.000 0.440 26 R N -0.203 120.278 120.500 -0.031 0.000 2.096 26 R HA -0.078 4.258 4.340 -0.006 0.000 0.235 26 R C 2.407 178.709 176.300 0.003 0.000 1.127 26 R CA 1.282 57.332 56.100 -0.083 0.000 0.968 26 R CB -0.456 29.661 30.300 -0.305 0.000 0.861 26 R HN 0.332 nan 8.270 nan 0.000 0.440 27 G N 0.949 109.757 108.800 0.014 0.000 2.446 27 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.217 27 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.217 27 G C 1.372 176.450 174.900 0.297 0.000 1.168 27 G CA 0.589 45.736 45.100 0.078 0.000 0.771 27 G HN 0.072 nan 8.290 nan 0.000 0.551 28 M N 0.219 120.058 119.600 0.398 0.000 2.159 28 M HA 0.091 4.567 4.480 -0.006 0.000 0.263 28 M C 2.651 179.085 176.300 0.223 0.000 1.063 28 M CA 0.860 56.389 55.300 0.382 0.000 1.110 28 M CB -1.145 31.644 32.600 0.315 0.000 1.374 28 M HN 0.192 nan 8.290 nan 0.000 0.411 29 L N -0.353 120.958 121.223 0.146 0.000 2.083 29 L HA -0.200 4.136 4.340 -0.006 0.000 0.209 29 L C 2.532 179.453 176.870 0.085 0.000 1.083 29 L CA 0.991 55.887 54.840 0.094 0.000 0.752 29 L CB -0.530 41.559 42.059 0.051 0.000 0.899 29 L HN 0.260 nan 8.230 nan 0.000 0.433 30 E N -0.299 119.953 120.200 0.087 0.000 2.106 30 E HA -0.144 4.202 4.350 -0.006 0.000 0.192 30 E C 2.348 178.986 176.600 0.063 0.000 0.984 30 E CA 0.975 57.414 56.400 0.066 0.000 0.806 30 E CB -0.230 29.505 29.700 0.060 0.000 0.750 30 E HN 0.302 nan 8.360 nan 0.000 0.458 31 V N 1.496 121.470 119.914 0.101 0.000 2.307 31 V HA -0.217 3.899 4.120 -0.006 0.000 0.245 31 V C 2.415 178.548 176.094 0.064 0.000 1.045 31 V CA 1.247 63.583 62.300 0.059 0.000 1.024 31 V CB -0.428 31.456 31.823 0.103 0.000 0.651 31 V HN 0.183 nan 8.190 nan 0.000 0.449 32 I N -0.018 120.618 120.570 0.109 0.000 2.163 32 I HA -0.330 3.837 4.170 -0.006 0.000 0.243 32 I C 2.581 178.734 176.117 0.059 0.000 1.085 32 I CA 2.036 63.392 61.300 0.095 0.000 1.347 32 I CB -0.427 37.637 38.000 0.106 0.000 1.044 32 I HN 0.275 nan 8.210 nan 0.000 0.408 33 K N 0.901 121.330 120.400 0.049 0.000 2.063 33 K HA -0.241 4.075 4.320 -0.006 0.000 0.208 33 K C 2.191 178.794 176.600 0.005 0.000 1.048 33 K CA 1.495 57.800 56.287 0.029 0.000 0.928 33 K CB -0.162 32.353 32.500 0.026 0.000 0.713 33 K HN 0.112 nan 8.250 nan 0.000 0.442 34 L N 1.403 122.626 121.223 0.001 0.000 1.989 34 L HA -0.182 4.154 4.340 -0.006 0.000 0.211 34 L C 1.987 178.854 176.870 -0.005 0.000 1.071 34 L CA 1.671 56.505 54.840 -0.011 0.000 0.749 34 L CB -0.395 41.665 42.059 0.003 0.000 0.890 34 L HN 0.232 nan 8.230 nan 0.000 0.431 35 L N -1.142 120.058 121.223 -0.039 0.000 2.083 35 L HA -0.213 4.123 4.340 -0.006 0.000 0.209 35 L C 2.636 179.466 176.870 -0.066 0.000 1.083 35 L CA 1.320 56.046 54.840 -0.189 0.000 0.752 35 L CB -0.583 41.243 42.059 -0.389 0.000 0.899 35 L HN 0.446 nan 8.230 nan 0.000 0.433 36 Q N -0.519 119.296 119.800 0.025 0.000 2.033 36 Q HA -0.117 4.219 4.340 -0.006 0.000 0.196 36 Q C 2.515 178.533 176.000 0.030 0.000 0.970 36 Q CA 1.753 57.614 55.803 0.095 0.000 0.828 36 Q CB -0.041 28.759 28.738 0.102 0.000 0.895 36 Q HN 0.602 nan 8.270 nan 0.000 0.440 37 S N 1.050 116.732 115.700 -0.030 0.000 2.329 37 S HA -0.111 4.355 4.470 -0.006 0.000 0.215 37 S C 2.340 176.769 174.600 -0.285 0.000 1.031 37 S CA 1.313 59.471 58.200 -0.071 0.000 0.985 37 S CB -0.714 62.459 63.200 -0.044 0.000 0.917 37 S HN 0.337 nan 8.310 nan 0.000 0.441 38 K N 0.575 120.774 120.400 -0.335 0.000 2.057 38 K HA 0.033 4.349 4.320 -0.006 0.000 0.207 38 K C 1.720 177.752 176.600 -0.947 0.000 1.049 38 K CA 1.653 57.577 56.287 -0.606 0.000 0.931 38 K CB -1.396 30.723 32.500 -0.636 0.000 0.714 38 K HN 0.747 nan 8.250 nan 0.000 0.440 39 Y N -0.705 119.351 120.300 -0.407 0.000 2.467 39 Y HA 0.206 4.752 4.550 -0.007 0.000 0.250 39 Y C 0.103 176.006 175.900 0.005 0.000 1.155 39 Y CA -0.415 57.547 58.100 -0.230 0.000 1.249 39 Y CB 0.274 38.602 38.460 -0.219 0.000 1.146 39 Y HN 0.499 nan 8.280 nan 0.000 0.524 40 H N -2.177 117.038 119.070 0.243 0.000 2.791 40 H HA -0.232 4.320 4.556 -0.006 0.000 0.302 40 H C -0.778 174.754 175.328 0.339 0.000 1.198 40 H CA 0.353 56.535 56.048 0.223 0.000 1.145 40 H CB -2.463 27.386 29.762 0.146 0.000 1.385 40 H HN 0.238 nan 8.280 nan 0.000 0.409 41 Y N 0.391 120.781 120.300 0.151 0.000 2.357 41 Y HA 0.398 4.944 4.550 -0.007 0.000 0.340 41 Y C 1.349 177.309 175.900 0.100 0.000 1.260 41 Y CA 0.529 58.700 58.100 0.119 0.000 1.425 41 Y CB 0.559 39.081 38.460 0.104 0.000 1.326 41 Y HN 0.489 nan 8.280 nan 0.000 0.580 42 K N 0.472 120.987 120.400 0.192 0.000 3.705 42 K HA 0.566 4.882 4.320 -0.006 0.000 0.259 42 K C 1.500 178.172 176.600 0.120 0.000 0.995 42 K CA 0.360 56.722 56.287 0.126 0.000 1.722 42 K CB -1.144 31.398 32.500 0.070 0.000 3.149 42 K HN 0.548 nan 8.250 nan 0.000 0.897 43 E N 0.218 120.463 120.200 0.076 0.000 2.418 43 E HA 0.063 4.410 4.350 -0.006 0.000 0.197 43 E C 2.106 178.750 176.600 0.073 0.000 1.026 43 E CA 1.583 58.025 56.400 0.069 0.000 0.862 43 E CB -1.358 28.369 29.700 0.044 0.000 0.799 43 E HN 0.812 nan 8.360 nan 0.000 0.518 44 E N 0.413 120.653 120.200 0.067 0.000 2.130 44 E HA -0.017 4.329 4.350 -0.006 0.000 0.196 44 E C 2.521 179.224 176.600 0.171 0.000 0.998 44 E CA 2.006 58.447 56.400 0.069 0.000 0.806 44 E CB -1.036 28.643 29.700 -0.034 0.000 0.738 44 E HN 0.961 nan 8.360 nan 0.000 0.459 45 A N 0.826 123.796 122.820 0.251 0.000 1.883 45 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 45 A C 2.269 179.957 177.584 0.175 0.000 1.186 45 A CA 2.075 54.274 52.037 0.270 0.000 0.624 45 A CB -0.377 18.758 19.000 0.226 0.000 0.822 45 A HN 0.514 nan 8.150 nan 0.000 0.444 46 E N -0.142 120.133 120.200 0.125 0.000 2.110 46 E HA -0.102 4.245 4.350 -0.006 0.000 0.193 46 E C 1.779 178.414 176.600 0.058 0.000 0.988 46 E CA 1.120 57.572 56.400 0.087 0.000 0.804 46 E CB -0.356 29.384 29.700 0.066 0.000 0.745 46 E HN 0.711 nan 8.360 nan 0.000 0.458 47 I N 0.367 120.970 120.570 0.055 0.000 2.179 47 I HA -0.278 3.888 4.170 -0.006 0.000 0.242 47 I C 2.135 178.254 176.117 0.004 0.000 1.088 47 I CA 1.059 62.372 61.300 0.021 0.000 1.357 47 I CB -0.235 37.776 38.000 0.019 0.000 1.051 47 I HN 0.102 nan 8.210 nan 0.000 0.409 48 I N -0.059 120.539 120.570 0.045 0.000 2.127 48 I HA -0.367 3.799 4.170 -0.006 0.000 0.241 48 I C 2.689 178.756 176.117 -0.085 0.000 1.075 48 I CA 1.395 62.709 61.300 0.024 0.000 1.334 48 I CB -0.435 37.661 38.000 0.160 0.000 1.040 48 I HN 0.381 nan 8.210 nan 0.000 0.405 49 C N 0.676 119.972 119.300 -0.006 0.000 2.413 49 C HA -0.195 4.261 4.460 -0.006 0.000 0.276 49 C C 2.457 177.352 174.990 -0.159 0.000 1.236 49 C CA 0.961 59.933 59.018 -0.078 0.000 1.735 49 C CB -1.105 26.697 27.740 0.104 0.000 2.031 49 C HN 0.532 nan 8.230 nan 0.000 0.474 50 D N 0.603 120.953 120.400 -0.083 0.000 2.117 50 D HA -0.112 4.524 4.640 -0.006 0.000 0.197 50 D C 2.186 178.398 176.300 -0.148 0.000 0.987 50 D CA 1.129 55.076 54.000 -0.088 0.000 0.829 50 D CB -0.400 40.374 40.800 -0.044 0.000 0.961 50 D HN 0.510 nan 8.370 nan 0.000 0.460 51 K N 0.170 120.472 120.400 -0.163 0.000 2.063 51 K HA -0.093 4.223 4.320 -0.006 0.000 0.208 51 K C 2.095 178.508 176.600 -0.312 0.000 1.048 51 K CA 0.740 56.909 56.287 -0.198 0.000 0.928 51 K CB -0.105 32.295 32.500 -0.167 0.000 0.713 51 K HN 0.013 nan 8.250 nan 0.000 0.442 52 V N 1.507 121.149 119.914 -0.453 0.000 2.427 52 V HA -0.228 3.888 4.120 -0.006 0.000 0.248 52 V C 2.209 177.985 176.094 -0.530 0.000 1.051 52 V CA 1.529 63.425 62.300 -0.673 0.000 1.048 52 V CB -0.436 30.628 31.823 -1.265 0.000 0.666 52 V HN 0.347 nan 8.190 nan 0.000 0.456 53 Q N -0.428 119.154 119.800 -0.363 0.000 2.096 53 Q HA -0.196 4.140 4.340 -0.006 0.000 0.204 53 Q C 2.377 178.259 176.000 -0.197 0.000 0.982 53 Q CA 2.010 57.684 55.803 -0.215 0.000 0.850 53 Q CB -0.311 28.363 28.738 -0.107 0.000 0.901 53 Q HN 0.556 nan 8.270 nan 0.000 0.422 54 V N 1.115 120.907 119.914 -0.204 0.000 2.270 54 V HA -0.268 3.848 4.120 -0.006 0.000 0.245 54 V C 2.065 178.010 176.094 -0.248 0.000 1.043 54 V CA 1.857 64.051 62.300 -0.178 0.000 1.014 54 V CB -0.459 31.276 31.823 -0.148 0.000 0.645 54 V HN 0.303 nan 8.190 nan 0.000 0.447 55 K N -0.059 120.122 120.400 -0.365 0.000 2.044 55 K HA -0.192 4.124 4.320 -0.006 0.000 0.210 55 K C 2.120 178.329 176.600 -0.652 0.000 1.049 55 K CA 1.622 57.576 56.287 -0.554 0.000 0.927 55 K CB -0.484 31.566 32.500 -0.750 0.000 0.713 55 K HN 0.312 nan 8.250 nan 0.000 0.443 56 L N 1.175 122.057 121.223 -0.568 0.000 2.021 56 L HA -0.275 4.061 4.340 -0.006 0.000 0.215 56 L C 2.653 179.441 176.870 -0.138 0.000 1.074 56 L CA 1.778 56.447 54.840 -0.284 0.000 0.760 56 L CB -0.721 41.236 42.059 -0.170 0.000 0.889 56 L HN 0.332 nan 8.230 nan 0.000 0.433 57 S N -0.486 115.136 115.700 -0.131 0.000 2.447 57 S HA -0.137 4.329 4.470 -0.006 0.000 0.233 57 S C 1.963 176.527 174.600 -0.061 0.000 1.006 57 S CA 1.142 59.305 58.200 -0.062 0.000 0.957 57 S CB -0.332 62.834 63.200 -0.055 0.000 0.773 57 S HN 0.415 nan 8.310 nan 0.000 0.507 58 K N 0.983 121.318 120.400 -0.108 0.000 2.374 58 K HA 0.331 4.647 4.320 -0.006 0.000 0.196 58 K C 0.420 176.980 176.600 -0.066 0.000 1.023 58 K CA 0.104 56.339 56.287 -0.086 0.000 1.103 58 K CB -0.564 31.867 32.500 -0.114 0.000 0.848 58 K HN 0.739 nan 8.250 nan 0.000 0.528 59 E N -0.310 119.859 120.200 -0.052 0.000 2.418 59 E HA 0.145 4.491 4.350 -0.006 0.000 0.261 59 E C -0.584 176.014 176.600 -0.003 0.000 1.070 59 E CA -0.460 55.932 56.400 -0.013 0.000 0.931 59 E CB 0.890 30.616 29.700 0.043 0.000 0.954 59 E HN 0.377 nan 8.360 nan 0.000 0.439 60 C N 2.676 121.947 119.300 -0.049 0.000 2.391 60 C HA 0.298 4.754 4.460 -0.006 0.000 0.339 60 C C -0.268 174.750 174.990 0.047 0.000 1.205 60 C CA -0.718 58.292 59.018 -0.012 0.000 1.937 60 C CB 0.081 27.774 27.740 -0.079 0.000 2.341 60 C HN 0.657 nan 8.230 nan 0.000 0.516 61 F N 4.445 124.424 119.950 0.049 0.000 2.502 61 F HA 0.355 4.878 4.527 -0.006 0.000 0.371 61 F C 0.274 176.255 175.800 0.301 0.000 1.083 61 F CA 0.700 58.764 58.000 0.107 0.000 1.174 61 F CB -0.237 38.812 39.000 0.081 0.000 1.096 61 F HN 0.638 nan 8.300 nan 0.000 0.545 68 I N 1.644 122.218 120.570 0.006 0.000 2.394 68 I HA -0.091 4.075 4.170 -0.006 0.000 0.251 68 I C 2.257 178.329 176.117 -0.074 0.000 1.136 68 I CA 2.248 63.540 61.300 -0.012 0.000 1.425 68 I CB 0.169 38.211 38.000 0.070 0.000 1.079 68 I HN 0.595 nan 8.210 nan 0.000 0.425 69 T N 0.219 114.776 114.554 0.004 0.000 2.720 69 T HA -0.184 4.162 4.350 -0.006 0.000 0.268 69 T C 1.566 176.129 174.700 -0.228 0.000 1.037 69 T CA 1.839 63.919 62.100 -0.034 0.000 1.144 69 T CB -0.390 68.597 68.868 0.198 0.000 0.864 69 T HN 0.342 nan 8.240 nan 0.000 0.444 70 D N 0.597 120.917 120.400 -0.134 0.000 2.084 70 D HA -0.061 4.575 4.640 -0.006 0.000 0.194 70 D C 2.259 178.403 176.300 -0.260 0.000 0.990 70 D CA 0.623 54.531 54.000 -0.154 0.000 0.826 70 D CB -0.601 40.147 40.800 -0.088 0.000 0.971 70 D HN 0.130 nan 8.370 nan 0.000 0.453 71 V N 0.589 120.334 119.914 -0.282 0.000 2.287 71 V HA -0.256 3.860 4.120 -0.006 0.000 0.248 71 V C 2.421 178.052 176.094 -0.772 0.000 1.053 71 V CA 1.789 63.843 62.300 -0.409 0.000 1.027 71 V CB -0.329 31.308 31.823 -0.310 0.000 0.646 71 V HN 0.173 nan 8.190 nan 0.000 0.447 72 R N -0.752 119.308 120.500 -0.734 0.000 2.090 72 R HA -0.083 4.253 4.340 -0.006 0.000 0.228 72 R C 2.410 178.276 176.300 -0.725 0.000 1.110 72 R CA 1.638 57.206 56.100 -0.886 0.000 0.973 72 R CB -0.578 29.235 30.300 -0.813 0.000 0.869 72 R HN 0.491 nan 8.270 nan 0.000 0.440 73 T N 0.539 114.661 114.554 -0.720 0.000 2.746 73 T HA -0.111 4.235 4.350 -0.006 0.000 0.267 73 T C 1.928 176.539 174.700 -0.148 0.000 1.039 73 T CA 1.595 63.476 62.100 -0.365 0.000 1.142 73 T CB -0.114 68.569 68.868 -0.310 0.000 0.866 73 T HN 0.184 nan 8.240 nan 0.000 0.444 74 S N 0.351 115.911 115.700 -0.233 0.000 2.399 74 S HA -0.138 4.328 4.470 -0.006 0.000 0.231 74 S C 1.856 176.412 174.600 -0.072 0.000 1.022 74 S CA 0.785 58.902 58.200 -0.138 0.000 0.983 74 S CB -0.392 62.714 63.200 -0.156 0.000 0.803 74 S HN 0.547 nan 8.310 nan 0.000 0.480 75 H N -0.101 118.860 119.070 -0.182 0.000 2.319 75 H HA -0.117 4.435 4.556 -0.007 0.000 0.297 75 H C 1.837 176.987 175.328 -0.297 0.000 1.097 75 H CA 1.239 57.115 56.048 -0.288 0.000 1.285 75 H CB -0.671 28.822 29.762 -0.448 0.000 1.368 75 H HN 0.533 nan 8.280 nan 0.000 0.495 76 W N 1.192 122.452 121.300 -0.068 0.000 2.378 76 W HA -0.104 4.552 4.660 -0.008 0.000 0.313 76 W C 2.829 179.311 176.519 -0.061 0.000 1.197 76 W CA 1.266 58.563 57.345 -0.079 0.000 1.304 76 W CB -0.414 28.986 29.460 -0.100 0.000 1.148 76 W HN 0.246 nan 8.180 nan 0.000 0.494 77 E N 0.659 120.957 120.200 0.162 0.000 2.049 77 E HA -0.293 4.053 4.350 -0.006 0.000 0.198 77 E C 1.823 178.447 176.600 0.040 0.000 1.007 77 E CA 2.229 58.674 56.400 0.075 0.000 0.809 77 E CB -0.127 29.590 29.700 0.028 0.000 0.749 77 E HN 0.336 nan 8.360 nan 0.000 0.450 78 E N -0.116 120.091 120.200 0.011 0.000 2.051 78 E HA -0.208 4.139 4.350 -0.006 0.000 0.192 78 E C 2.058 178.645 176.600 -0.022 0.000 0.991 78 E CA 1.027 57.420 56.400 -0.012 0.000 0.799 78 E CB -0.198 29.486 29.700 -0.027 0.000 0.748 78 E HN 0.373 nan 8.360 nan 0.000 0.449 79 A N 0.972 123.765 122.820 -0.045 0.000 1.933 79 A HA -0.161 4.155 4.320 -0.006 0.000 0.218 79 A C 2.185 179.774 177.584 0.008 0.000 1.175 79 A CA 1.097 53.095 52.037 -0.065 0.000 0.628 79 A CB -0.546 18.353 19.000 -0.168 0.000 0.814 79 A HN 0.139 nan 8.150 nan 0.000 0.444 80 I N -0.967 119.643 120.570 0.067 0.000 2.202 80 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 80 I C 2.792 178.943 176.117 0.057 0.000 1.091 80 I CA 1.680 63.046 61.300 0.109 0.000 1.368 80 I CB -0.330 37.758 38.000 0.147 0.000 1.058 80 I HN 0.475 nan 8.210 nan 0.000 0.410 81 Q N 0.970 120.791 119.800 0.034 0.000 2.084 81 Q HA -0.255 4.082 4.340 -0.006 0.000 0.202 81 Q C 2.068 178.067 176.000 -0.000 0.000 0.978 81 Q CA 1.749 57.560 55.803 0.014 0.000 0.844 81 Q CB 0.056 28.799 28.738 0.009 0.000 0.898 81 Q HN 0.488 nan 8.270 nan 0.000 0.426 82 E N -0.799 119.396 120.200 -0.008 0.000 2.085 82 E HA -0.170 4.176 4.350 -0.006 0.000 0.194 82 E C 1.903 178.493 176.600 -0.018 0.000 0.994 82 E CA 1.811 58.200 56.400 -0.018 0.000 0.801 82 E CB 0.079 29.760 29.700 -0.031 0.000 0.743 82 E HN 0.393 nan 8.360 nan 0.000 0.453 83 T N 0.116 114.664 114.554 -0.011 0.000 2.814 83 T HA -0.059 4.287 4.350 -0.006 0.000 0.254 83 T C 1.951 176.630 174.700 -0.035 0.000 1.037 83 T CA 0.836 62.927 62.100 -0.016 0.000 1.143 83 T CB 0.003 68.874 68.868 0.005 0.000 0.866 83 T HN -0.086 nan 8.240 nan 0.000 0.431 84 K N 0.496 120.875 120.400 -0.034 0.000 2.393 84 K HA 0.488 4.804 4.320 -0.006 0.000 0.193 84 K C 1.384 177.961 176.600 -0.039 0.000 1.026 84 K CA 0.218 56.465 56.287 -0.068 0.000 1.064 84 K CB -0.293 32.158 32.500 -0.081 0.000 0.833 84 K HN 0.732 nan 8.250 nan 0.000 0.521 85 G N 0.238 109.025 108.800 -0.020 0.000 2.601 85 G HA2 0.086 4.042 3.960 -0.006 0.000 0.252 85 G HA3 0.086 4.042 3.960 -0.006 0.000 0.252 85 G C 0.489 175.387 174.900 -0.004 0.000 1.294 85 G CA -0.377 44.716 45.100 -0.013 0.000 0.912 85 G HN 1.364 nan 8.290 nan 0.000 0.574 86 G N -1.962 106.837 108.800 -0.002 0.000 2.828 86 G HA2 0.438 4.394 3.960 -0.006 0.000 0.463 86 G HA3 0.438 4.394 3.960 -0.006 0.000 0.463 86 G C 0.592 175.496 174.900 0.007 0.000 1.394 86 G CA 1.026 46.128 45.100 0.004 0.000 0.862 86 G HN 2.667 nan 8.290 nan 0.000 0.540 87 A N -0.403 122.423 122.820 0.009 0.000 2.386 87 A HA 0.545 4.862 4.320 -0.006 0.000 0.246 87 A C 0.718 178.309 177.584 0.011 0.000 1.089 87 A CA 0.812 52.854 52.037 0.009 0.000 0.790 87 A CB -0.023 18.983 19.000 0.010 0.000 1.042 87 A HN 1.671 nan 8.150 nan 0.000 0.497 88 D N 0.594 120.999 120.400 0.009 0.000 2.533 88 D HA 0.089 4.726 4.640 -0.006 0.000 0.236 88 D C 0.029 176.336 176.300 0.012 0.000 1.137 88 D CA 0.313 54.319 54.000 0.010 0.000 0.867 88 D CB 0.323 41.127 40.800 0.006 0.000 1.170 88 D HN 0.536 nan 8.370 nan 0.000 0.474 89 N N 0.928 119.636 118.700 0.014 0.000 2.904 89 N HA 0.095 4.831 4.740 -0.006 0.000 0.257 89 N C 0.929 176.441 175.510 0.002 0.000 1.363 89 N CA -0.442 52.611 53.050 0.006 0.000 0.856 89 N CB 0.507 38.993 38.487 -0.001 0.000 1.166 89 N HN 0.363 nan 8.380 nan 0.000 0.499 90 R N 0.867 121.371 120.500 0.006 0.000 2.120 90 R HA -0.030 4.306 4.340 -0.006 0.000 0.234 90 R C 1.167 177.471 176.300 0.007 0.000 1.123 90 R CA 1.244 57.348 56.100 0.007 0.000 0.975 90 R CB 0.357 30.664 30.300 0.012 0.000 0.866 90 R HN 0.162 nan 8.270 nan 0.000 0.446 91 K N 0.429 120.834 120.400 0.008 0.000 2.062 91 K HA -0.119 4.197 4.320 -0.006 0.000 0.205 91 K C 1.947 178.534 176.600 -0.021 0.000 1.051 91 K CA 0.733 57.029 56.287 0.016 0.000 0.941 91 K CB -0.601 31.916 32.500 0.028 0.000 0.719 91 K HN 0.164 nan 8.250 nan 0.000 0.440 92 L N 1.372 122.550 121.223 -0.075 0.000 2.083 92 L HA -0.086 4.250 4.340 -0.006 0.000 0.209 92 L C 2.132 178.910 176.870 -0.153 0.000 1.083 92 L CA 1.802 56.535 54.840 -0.179 0.000 0.752 92 L CB -0.769 41.118 42.059 -0.288 0.000 0.899 92 L HN 0.161 nan 8.230 nan 0.000 0.433 93 A N -0.903 121.872 122.820 -0.075 0.000 1.902 93 A HA -0.213 4.103 4.320 -0.006 0.000 0.217 93 A C 2.176 179.650 177.584 -0.185 0.000 1.181 93 A CA 1.760 53.766 52.037 -0.052 0.000 0.623 93 A CB -0.564 18.468 19.000 0.053 0.000 0.818 93 A HN 0.591 nan 8.150 nan 0.000 0.443 94 E N -0.436 119.704 120.200 -0.100 0.000 2.072 94 E HA -0.187 4.160 4.350 -0.006 0.000 0.191 94 E C 2.034 178.622 176.600 -0.019 0.000 0.985 94 E CA 1.142 57.497 56.400 -0.074 0.000 0.801 94 E CB -0.173 29.615 29.700 0.148 0.000 0.750 94 E HN 0.706 nan 8.360 nan 0.000 0.452 95 E N 0.136 120.325 120.200 -0.017 0.000 2.070 95 E HA -0.233 4.113 4.350 -0.006 0.000 0.197 95 E C 2.225 178.719 176.600 -0.177 0.000 1.004 95 E CA 1.413 57.798 56.400 -0.024 0.000 0.805 95 E CB -0.112 29.574 29.700 -0.025 0.000 0.744 95 E HN 0.310 nan 8.360 nan 0.000 0.451 96 C N 0.005 119.058 119.300 -0.412 0.000 2.436 96 C HA -0.158 4.299 4.460 -0.006 0.000 0.277 96 C C 2.540 176.977 174.990 -0.922 0.000 1.241 96 C CA 0.699 59.236 59.018 -0.801 0.000 1.721 96 C CB -1.058 25.898 27.740 -1.306 0.000 2.043 96 C HN 0.524 nan 8.230 nan 0.000 0.472 97 Y N 0.953 120.576 120.300 -1.128 0.000 2.128 97 Y HA -0.170 4.376 4.550 -0.006 0.000 0.284 97 Y C 2.053 177.819 175.900 -0.223 0.000 1.154 97 Y CA 1.579 59.224 58.100 -0.757 0.000 1.149 97 Y CB -0.810 37.243 38.460 -0.679 0.000 0.976 97 Y HN 0.303 nan 8.280 nan 0.000 0.505 98 F N -0.886 118.887 119.950 -0.295 0.000 2.259 98 F HA -0.095 4.428 4.527 -0.007 0.000 0.298 98 F C 2.142 177.824 175.800 -0.198 0.000 1.088 98 F CA 0.857 58.681 58.000 -0.293 0.000 1.358 98 F CB -1.047 37.875 39.000 -0.131 0.000 1.040 98 F HN 0.173 nan 8.300 nan 0.000 0.505 99 L N -0.782 120.443 121.223 0.004 0.000 2.005 99 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 99 L C 2.232 179.122 176.870 0.033 0.000 1.072 99 L CA 1.709 56.547 54.840 -0.002 0.000 0.744 99 L CB -1.240 40.801 42.059 -0.029 0.000 0.895 99 L HN 0.323 nan 8.230 nan 0.000 0.433 100 W N 1.033 122.245 121.300 -0.148 0.000 2.318 100 W HA -0.304 4.352 4.660 -0.006 0.000 0.313 100 W C 2.712 179.206 176.519 -0.043 0.000 1.221 100 W CA 2.840 60.174 57.345 -0.019 0.000 1.266 100 W CB -0.215 29.333 29.460 0.147 0.000 1.150 100 W HN 0.188 nan 8.180 nan 0.000 0.496 101 K N 0.230 120.589 120.400 -0.068 0.000 2.002 101 K HA -0.215 4.101 4.320 -0.006 0.000 0.209 101 K C 2.387 178.851 176.600 -0.227 0.000 1.048 101 K CA 2.333 58.446 56.287 -0.290 0.000 0.930 101 K CB -0.653 31.675 32.500 -0.286 0.000 0.714 101 K HN 0.268 nan 8.250 nan 0.000 0.438 102 S N -0.183 115.448 115.700 -0.116 0.000 2.382 102 S HA -0.134 4.332 4.470 -0.006 0.000 0.228 102 S C 1.978 176.518 174.600 -0.100 0.000 1.027 102 S CA 1.816 59.964 58.200 -0.088 0.000 0.991 102 S CB -0.783 62.387 63.200 -0.050 0.000 0.823 102 S HN 0.337 nan 8.310 nan 0.000 0.469 103 T N 3.256 117.757 114.554 -0.089 0.000 2.737 103 T HA -0.081 4.266 4.350 -0.006 0.000 0.265 103 T C 2.064 176.760 174.700 -0.006 0.000 1.038 103 T CA 1.586 63.678 62.100 -0.013 0.000 1.144 103 T CB -0.357 68.521 68.868 0.017 0.000 0.866 103 T HN 0.743 nan 8.240 nan 0.000 0.434 104 R N 1.284 121.662 120.500 -0.203 0.000 2.075 104 R HA 0.050 4.386 4.340 -0.006 0.000 0.232 104 R C 2.319 178.533 176.300 -0.143 0.000 1.126 104 R CA 1.253 57.211 56.100 -0.235 0.000 0.963 104 R CB -0.903 29.054 30.300 -0.573 0.000 0.858 104 R HN 0.315 nan 8.270 nan 0.000 0.435 105 L N 1.293 122.415 121.223 -0.168 0.000 2.083 105 L HA -0.164 4.173 4.340 -0.006 0.000 0.209 105 L C 3.078 179.887 176.870 -0.101 0.000 1.083 105 L CA 1.813 56.586 54.840 -0.112 0.000 0.752 105 L CB -0.612 41.387 42.059 -0.099 0.000 0.899 105 L HN 0.412 nan 8.230 nan 0.000 0.433 106 Q N -0.530 119.187 119.800 -0.138 0.000 2.181 106 Q HA -0.227 4.110 4.340 -0.006 0.000 0.205 106 Q C 1.589 177.397 176.000 -0.320 0.000 0.980 106 Q CA 1.411 57.072 55.803 -0.235 0.000 0.862 106 Q CB 0.040 28.592 28.738 -0.310 0.000 0.905 106 Q HN 0.572 nan 8.270 nan 0.000 0.429 107 H N -0.803 118.225 119.070 -0.070 0.000 2.529 107 H HA 0.230 4.782 4.556 -0.007 0.000 0.277 107 H C -0.172 175.126 175.328 -0.051 0.000 1.004 107 H CA 0.090 56.105 56.048 -0.056 0.000 1.167 107 H CB 0.163 29.889 29.762 -0.059 0.000 1.445 107 H HN 0.282 nan 8.280 nan 0.000 0.554 108 M N 2.107 121.715 119.600 0.013 0.000 2.094 108 M HA 0.291 4.768 4.480 -0.006 0.000 0.348 108 M C -0.215 176.082 176.300 -0.006 0.000 1.267 108 M CA -0.103 55.198 55.300 0.002 0.000 1.125 108 M CB 0.776 33.367 32.600 -0.016 0.000 1.527 108 M HN 0.106 nan 8.290 nan 0.000 0.447 109 I N 0.553 121.123 120.570 0.000 0.000 2.802 109 I HA 0.549 4.715 4.170 -0.006 0.000 0.298 109 I C -1.418 174.689 176.117 -0.018 0.000 1.176 109 I CA -1.171 60.125 61.300 -0.007 0.000 1.025 109 I CB 1.824 39.819 38.000 -0.009 0.000 1.243 109 I HN 0.461 nan 8.210 nan 0.000 0.424 110 L N 4.640 125.844 121.223 -0.033 0.000 2.360 110 L HA 0.541 4.877 4.340 -0.006 0.000 0.276 110 L C 0.924 177.750 176.870 -0.073 0.000 1.121 110 L CA -0.294 54.498 54.840 -0.079 0.000 0.845 110 L CB 1.235 43.202 42.059 -0.154 0.000 1.143 110 L HN 0.867 nan 8.230 nan 0.000 0.452 111 A N 2.507 125.283 122.820 -0.073 0.000 2.445 111 A HA 0.049 4.365 4.320 -0.006 0.000 0.242 111 A C 0.843 178.382 177.584 -0.075 0.000 1.075 111 A CA -0.419 51.584 52.037 -0.057 0.000 0.777 111 A CB 0.214 19.186 19.000 -0.048 0.000 1.013 111 A HN 0.821 nan 8.150 nan 0.000 0.493 112 D N 0.829 121.199 120.400 -0.050 0.000 2.123 112 D HA -0.174 4.462 4.640 -0.006 0.000 0.196 112 D C 1.413 177.678 176.300 -0.059 0.000 0.992 112 D CA 2.041 56.014 54.000 -0.046 0.000 0.833 112 D CB -0.171 40.615 40.800 -0.023 0.000 0.954 112 D HN 0.786 nan 8.370 nan 0.000 0.455 113 D N 0.086 120.454 120.400 -0.053 0.000 2.219 113 D HA -0.097 4.539 4.640 -0.006 0.000 0.205 113 D C 1.986 178.239 176.300 -0.079 0.000 0.970 113 D CA 0.380 54.348 54.000 -0.052 0.000 0.851 113 D CB -0.593 40.185 40.800 -0.035 0.000 0.943 113 D HN 0.141 nan 8.370 nan 0.000 0.488 114 V N 0.465 120.313 119.914 -0.109 0.000 2.453 114 V HA -0.167 3.949 4.120 -0.006 0.000 0.247 114 V C 2.458 178.393 176.094 -0.266 0.000 1.048 114 V CA 1.488 63.690 62.300 -0.164 0.000 1.049 114 V CB -0.505 31.221 31.823 -0.163 0.000 0.672 114 V HN 0.132 nan 8.190 nan 0.000 0.457 115 K N 0.575 120.803 120.400 -0.287 0.000 2.032 115 K HA -0.183 4.134 4.320 -0.006 0.000 0.209 115 K C 2.311 178.807 176.600 -0.173 0.000 1.048 115 K CA 1.693 57.746 56.287 -0.391 0.000 0.927 115 K CB -0.459 31.919 32.500 -0.205 0.000 0.712 115 K HN 0.470 nan 8.250 nan 0.000 0.441 116 A N 1.369 124.135 122.820 -0.089 0.000 1.898 116 A HA -0.166 4.150 4.320 -0.006 0.000 0.216 116 A C 2.122 179.679 177.584 -0.045 0.000 1.181 116 A CA 1.350 53.366 52.037 -0.035 0.000 0.620 116 A CB -0.452 18.532 19.000 -0.027 0.000 0.819 116 A HN 0.260 nan 8.150 nan 0.000 0.442 117 M N -0.438 119.120 119.600 -0.071 0.000 2.086 117 M HA -0.124 4.352 4.480 -0.006 0.000 0.261 117 M C 2.040 178.298 176.300 -0.071 0.000 1.067 117 M CA 1.678 56.944 55.300 -0.056 0.000 1.116 117 M CB -0.389 32.181 32.600 -0.051 0.000 1.348 117 M HN 0.451 nan 8.290 nan 0.000 0.407 118 L N -0.849 120.277 121.223 -0.162 0.000 2.083 118 L HA -0.210 4.126 4.340 -0.006 0.000 0.209 118 L C 2.317 179.152 176.870 -0.058 0.000 1.083 118 L CA 1.496 56.221 54.840 -0.193 0.000 0.752 118 L CB -1.078 40.728 42.059 -0.421 0.000 0.899 118 L HN 0.320 nan 8.230 nan 0.000 0.433 119 T N -0.745 113.817 114.554 0.014 0.000 2.684 119 T HA -0.239 4.107 4.350 -0.006 0.000 0.267 119 T C 1.776 176.485 174.700 0.015 0.000 1.036 119 T CA 1.726 63.859 62.100 0.055 0.000 1.148 119 T CB -0.194 68.723 68.868 0.082 0.000 0.863 119 T HN 0.475 nan 8.240 nan 0.000 0.436 120 E N 1.202 121.405 120.200 0.006 0.000 2.051 120 E HA -0.122 4.224 4.350 -0.006 0.000 0.192 120 E C 2.319 178.928 176.600 0.014 0.000 0.991 120 E CA 1.013 57.417 56.400 0.007 0.000 0.799 120 E CB -0.440 29.262 29.700 0.004 0.000 0.748 120 E HN 0.441 nan 8.360 nan 0.000 0.449 121 L N 0.586 121.821 121.223 0.020 0.000 2.079 121 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 121 L C 3.100 179.997 176.870 0.044 0.000 1.081 121 L CA 1.357 56.224 54.840 0.045 0.000 0.752 121 L CB -0.448 41.664 42.059 0.088 0.000 0.896 121 L HN 0.194 nan 8.230 nan 0.000 0.433 122 R N -0.079 120.436 120.500 0.025 0.000 2.193 122 R HA -0.146 4.190 4.340 -0.006 0.000 0.229 122 R C 2.331 178.644 176.300 0.022 0.000 1.110 122 R CA 0.946 57.060 56.100 0.023 0.000 0.988 122 R CB 0.088 30.383 30.300 -0.008 0.000 0.871 122 R HN 0.128 nan 8.270 nan 0.000 0.458 123 K N 0.032 120.442 120.400 0.017 0.000 2.211 123 K HA -0.093 4.223 4.320 -0.006 0.000 0.203 123 K C 1.509 178.120 176.600 0.019 0.000 1.050 123 K CA 1.614 57.909 56.287 0.014 0.000 0.945 123 K CB -0.089 32.417 32.500 0.009 0.000 0.732 123 K HN 0.550 nan 8.250 nan 0.000 0.451 124 E N -0.779 119.436 120.200 0.025 0.000 2.399 124 E HA 0.087 4.433 4.350 -0.006 0.000 0.205 124 E C 0.288 176.907 176.600 0.032 0.000 0.906 124 E CA 0.269 56.684 56.400 0.025 0.000 0.998 124 E CB 1.181 30.893 29.700 0.021 0.000 1.002 124 E HN 0.314 nan 8.360 nan 0.000 0.501 125 V N -1.166 118.777 119.914 0.048 0.000 3.159 125 V HA 0.552 4.668 4.120 -0.006 0.000 0.308 125 V C -0.802 175.344 176.094 0.087 0.000 1.190 125 V CA -1.504 60.833 62.300 0.062 0.000 1.037 125 V CB 2.032 33.894 31.823 0.065 0.000 1.060 125 V HN -0.103 nan 8.190 nan 0.000 0.437 126 R N 1.740 122.304 120.500 0.106 0.000 2.543 126 R HA 0.580 4.916 4.340 -0.006 0.000 0.277 126 R C -0.759 175.674 176.300 0.221 0.000 1.074 126 R CA -0.216 55.972 56.100 0.146 0.000 1.076 126 R CB 0.275 30.667 30.300 0.153 0.000 0.993 126 R HN 0.770 nan 8.270 nan 0.000 0.459 127 L N 3.841 125.216 121.223 0.254 0.000 2.333 127 L HA 0.567 4.903 4.340 -0.006 0.000 0.280 127 L C -0.300 176.890 176.870 0.533 0.000 1.004 127 L CA -0.754 54.336 54.840 0.416 0.000 0.820 127 L CB 1.614 43.834 42.059 0.268 0.000 1.247 127 L HN 0.333 nan 8.230 nan 0.000 0.416 128 L N 3.669 125.244 121.223 0.587 0.000 2.408 128 L HA 0.554 4.890 4.340 -0.006 0.000 0.268 128 L C -1.362 175.597 176.870 0.148 0.000 0.986 128 L CA -0.757 54.267 54.840 0.308 0.000 0.820 128 L CB 2.264 44.340 42.059 0.029 0.000 1.303 128 L HN 0.469 nan 8.230 nan 0.000 0.411 129 L N 5.319 126.367 121.223 -0.292 0.000 2.260 129 L HA 0.466 4.802 4.340 -0.006 0.000 0.289 129 L C -1.092 175.612 176.870 -0.277 0.000 1.057 129 L CA -0.078 54.444 54.840 -0.530 0.000 0.811 129 L CB 1.232 42.699 42.059 -0.988 0.000 1.184 129 L HN 0.609 nan 8.230 nan 0.000 0.429 130 L N 5.256 126.371 121.223 -0.180 0.000 2.324 130 L HA 0.565 4.901 4.340 -0.006 0.000 0.274 130 L C -0.552 176.236 176.870 -0.137 0.000 1.012 130 L CA 0.277 54.992 54.840 -0.209 0.000 0.859 130 L CB 1.318 43.199 42.059 -0.296 0.000 1.224 130 L HN 0.664 nan 8.230 nan 0.000 0.429 131 T N 3.688 118.165 114.554 -0.129 0.000 2.881 131 T HA 0.500 4.846 4.350 -0.006 0.000 0.291 131 T C -0.232 174.428 174.700 -0.067 0.000 0.990 131 T CA -0.573 61.481 62.100 -0.076 0.000 0.976 131 T CB 0.472 69.302 68.868 -0.063 0.000 0.970 131 T HN 0.582 nan 8.240 nan 0.000 0.438 132 N N 2.176 120.842 118.700 -0.057 0.000 2.444 132 N HA 0.733 5.469 4.740 -0.006 0.000 0.255 132 N C 0.514 176.029 175.510 0.008 0.000 1.255 132 N CA 1.127 54.139 53.050 -0.064 0.000 0.933 132 N CB 1.030 39.468 38.487 -0.081 0.000 1.143 132 N HN 1.171 nan 8.380 nan 0.000 0.453 133 G N -0.044 108.790 108.800 0.057 0.000 2.381 133 G HA2 -0.028 3.928 3.960 -0.006 0.000 0.672 133 G HA3 -0.028 3.928 3.960 -0.006 0.000 0.672 133 G C -1.475 173.526 174.900 0.169 0.000 1.324 133 G CA -0.589 44.589 45.100 0.130 0.000 0.975 133 G HN 0.871 nan 8.290 nan 0.000 0.593 134 D N -0.601 119.897 120.400 0.164 0.000 2.414 134 D HA 0.394 5.031 4.640 -0.006 0.000 0.242 134 D C 1.493 177.858 176.300 0.108 0.000 1.129 134 D CA 0.081 54.166 54.000 0.141 0.000 0.885 134 D CB 1.014 41.884 40.800 0.118 0.000 1.198 134 D HN 0.759 nan 8.370 nan 0.000 0.437 135 R N 1.797 122.352 120.500 0.092 0.000 2.094 135 R HA -0.322 4.014 4.340 -0.006 0.000 0.239 135 R C 2.027 178.367 176.300 0.067 0.000 1.137 135 R CA 2.040 58.182 56.100 0.070 0.000 0.943 135 R CB -0.291 30.044 30.300 0.057 0.000 0.850 135 R HN 0.819 nan 8.270 nan 0.000 0.433 136 Q N -0.477 119.367 119.800 0.074 0.000 2.061 136 Q HA -0.162 4.174 4.340 -0.006 0.000 0.204 136 Q C 1.702 177.755 176.000 0.090 0.000 0.984 136 Q CA 2.490 58.341 55.803 0.080 0.000 0.846 136 Q CB -0.066 28.729 28.738 0.094 0.000 0.902 136 Q HN 0.408 nan 8.270 nan 0.000 0.421 137 T N 0.895 115.514 114.554 0.108 0.000 2.737 137 T HA -0.131 4.215 4.350 -0.006 0.000 0.265 137 T C 1.759 176.510 174.700 0.085 0.000 1.038 137 T CA 1.249 63.422 62.100 0.121 0.000 1.144 137 T CB -0.126 68.837 68.868 0.158 0.000 0.866 137 T HN 0.301 nan 8.240 nan 0.000 0.434 138 Q N 0.920 120.764 119.800 0.073 0.000 2.119 138 Q HA 0.071 4.407 4.340 -0.006 0.000 0.201 138 Q C 2.461 178.480 176.000 0.033 0.000 0.972 138 Q CA 1.130 56.961 55.803 0.047 0.000 0.847 138 Q CB -0.335 28.425 28.738 0.038 0.000 0.903 138 Q HN 0.498 nan 8.270 nan 0.000 0.433 139 R N 0.626 121.149 120.500 0.038 0.000 2.096 139 R HA -0.118 4.219 4.340 -0.006 0.000 0.235 139 R C 2.122 178.440 176.300 0.030 0.000 1.127 139 R CA 1.171 57.289 56.100 0.031 0.000 0.968 139 R CB -0.049 30.272 30.300 0.034 0.000 0.861 139 R HN 0.394 nan 8.270 nan 0.000 0.440 140 E N 0.456 120.679 120.200 0.037 0.000 2.106 140 E HA -0.156 4.190 4.350 -0.006 0.000 0.192 140 E C 1.854 178.463 176.600 0.015 0.000 0.984 140 E CA 1.063 57.480 56.400 0.029 0.000 0.806 140 E CB 0.131 29.855 29.700 0.040 0.000 0.750 140 E HN 0.260 nan 8.360 nan 0.000 0.458 141 K N 0.484 120.894 120.400 0.017 0.000 2.026 141 K HA -0.127 4.189 4.320 -0.006 0.000 0.208 141 K C 2.148 178.756 176.600 0.013 0.000 1.048 141 K CA 1.090 57.382 56.287 0.007 0.000 0.929 141 K CB -0.136 32.371 32.500 0.012 0.000 0.713 141 K HN 0.106 nan 8.250 nan 0.000 0.439 142 I N 1.389 121.969 120.570 0.018 0.000 2.179 142 I HA -0.281 3.885 4.170 -0.006 0.000 0.242 142 I C 2.099 178.240 176.117 0.040 0.000 1.088 142 I CA 1.472 62.789 61.300 0.029 0.000 1.357 142 I CB -0.179 37.833 38.000 0.020 0.000 1.051 142 I HN 0.211 nan 8.210 nan 0.000 0.409 143 E N 0.670 120.886 120.200 0.028 0.000 2.106 143 E HA -0.183 4.163 4.350 -0.006 0.000 0.192 143 E C 2.302 178.912 176.600 0.017 0.000 0.984 143 E CA 1.186 57.600 56.400 0.024 0.000 0.806 143 E CB -0.176 29.534 29.700 0.017 0.000 0.750 143 E HN 0.523 nan 8.360 nan 0.000 0.458 144 A N 0.963 123.787 122.820 0.007 0.000 1.898 144 A HA -0.159 4.157 4.320 -0.006 0.000 0.216 144 A C 2.391 179.975 177.584 -0.001 0.000 1.181 144 A CA 1.347 53.378 52.037 -0.009 0.000 0.620 144 A CB -0.694 18.292 19.000 -0.024 0.000 0.819 144 A HN 0.568 nan 8.150 nan 0.000 0.442 145 C N -2.868 116.442 119.300 0.015 0.000 2.697 145 C HA 0.623 5.079 4.460 -0.006 0.000 0.267 145 C C 1.472 176.501 174.990 0.065 0.000 1.278 145 C CA -0.274 58.760 59.018 0.027 0.000 1.708 145 C CB -1.212 26.542 27.740 0.022 0.000 1.860 145 C HN 1.937 nan 8.230 nan 0.000 0.589 146 A N 0.396 123.259 122.820 0.072 0.000 2.610 146 A HA -0.248 4.068 4.320 -0.006 0.000 0.299 146 A C 0.975 178.676 177.584 0.194 0.000 1.487 146 A CA 0.975 53.072 52.037 0.100 0.000 0.743 146 A CB -2.441 16.606 19.000 0.078 0.000 1.070 146 A HN 1.882 nan 8.150 nan 0.000 0.439 147 C N -1.173 118.261 119.300 0.224 0.000 2.791 147 C HA 0.249 4.705 4.460 -0.006 0.000 0.270 147 C C 2.248 177.516 174.990 0.463 0.000 1.257 147 C CA 0.638 59.904 59.018 0.414 0.000 1.699 147 C CB -0.450 27.500 27.740 0.351 0.000 1.904 147 C HN 0.844 nan 8.230 nan 0.000 0.603 148 Q N 3.265 123.217 119.800 0.253 0.000 2.135 148 Q HA -0.179 4.158 4.340 -0.006 0.000 0.204 148 Q C 1.961 178.047 176.000 0.142 0.000 0.981 148 Q CA 2.425 58.352 55.803 0.207 0.000 0.856 148 Q CB -1.237 27.561 28.738 0.100 0.000 0.902 148 Q HN 0.803 nan 8.270 nan 0.000 0.425 149 S N -0.458 115.228 115.700 -0.023 0.000 2.507 149 S HA -0.099 4.367 4.470 -0.006 0.000 0.235 149 S C 1.301 175.675 174.600 -0.377 0.000 0.988 149 S CA 0.430 58.496 58.200 -0.223 0.000 0.944 149 S CB -0.456 62.533 63.200 -0.351 0.000 0.762 149 S HN 0.436 nan 8.310 nan 0.000 0.526 150 Y N 0.207 120.435 120.300 -0.120 0.000 2.523 150 Y HA 0.449 4.997 4.550 -0.003 0.000 0.279 150 Y C 0.142 175.655 175.900 -0.645 0.000 1.139 150 Y CA -0.637 57.220 58.100 -0.405 0.000 1.296 150 Y CB 0.017 38.120 38.460 -0.596 0.000 1.045 150 Y HN 0.222 nan 8.280 nan 0.000 0.538 151 F N 0.085 120.096 119.950 0.101 0.000 2.495 151 F HA 0.272 4.794 4.527 -0.008 0.000 0.327 151 F C 0.962 176.793 175.800 0.052 0.000 1.103 151 F CA -1.501 56.553 58.000 0.089 0.000 0.949 151 F CB 1.202 40.253 39.000 0.084 0.000 1.142 151 F HN -0.115 nan 8.300 nan 0.000 0.457 152 D N 1.819 122.349 120.400 0.217 0.000 2.219 152 D HA 0.090 4.726 4.640 -0.006 0.000 0.205 152 D C 0.427 176.800 176.300 0.122 0.000 0.970 152 D CA 1.010 55.091 54.000 0.134 0.000 0.851 152 D CB 0.360 41.233 40.800 0.121 0.000 0.943 152 D HN 0.456 nan 8.370 nan 0.000 0.488 153 A N -0.211 122.705 122.820 0.161 0.000 2.608 153 A HA 0.632 4.948 4.320 -0.006 0.000 0.292 153 A C -1.538 176.067 177.584 0.035 0.000 1.066 153 A CA -0.625 51.453 52.037 0.069 0.000 0.676 153 A CB 1.228 20.227 19.000 -0.001 0.000 1.277 153 A HN 0.009 nan 8.150 nan 0.000 0.413 154 I N 0.942 121.496 120.570 -0.026 0.000 2.569 154 I HA 0.531 4.697 4.170 -0.006 0.000 0.290 154 I C -1.131 174.936 176.117 -0.084 0.000 1.088 154 I CA -0.967 60.277 61.300 -0.095 0.000 1.047 154 I CB 2.233 40.191 38.000 -0.070 0.000 1.237 154 I HN 0.347 nan 8.210 nan 0.000 0.421 155 V N 7.022 126.861 119.914 -0.125 0.000 2.483 155 V HA 0.496 4.612 4.120 -0.006 0.000 0.297 155 V C -0.246 175.795 176.094 -0.089 0.000 1.027 155 V CA -0.416 61.833 62.300 -0.086 0.000 0.855 155 V CB 2.219 33.965 31.823 -0.128 0.000 0.995 155 V HN 0.473 nan 8.190 nan 0.000 0.424 156 I N 3.414 123.960 120.570 -0.040 0.000 2.362 156 I HA 0.382 4.548 4.170 -0.006 0.000 0.289 156 I C 1.605 177.718 176.117 -0.006 0.000 0.994 156 I CA -0.274 61.011 61.300 -0.025 0.000 1.158 156 I CB 1.927 39.930 38.000 0.005 0.000 1.315 156 I HN 0.722 nan 8.210 nan 0.000 0.451 157 G N 4.246 113.028 108.800 -0.031 0.000 2.469 157 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.219 157 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.219 157 G C 1.482 176.477 174.900 0.160 0.000 1.150 157 G CA 0.970 46.042 45.100 -0.046 0.000 0.763 157 G HN 0.834 nan 8.290 nan 0.000 0.561 158 G N -0.034 108.920 108.800 0.258 0.000 2.586 158 G HA2 0.007 3.963 3.960 -0.006 0.000 0.215 158 G HA3 0.007 3.963 3.960 -0.006 0.000 0.215 158 G C 1.386 176.393 174.900 0.177 0.000 1.128 158 G CA 0.730 46.040 45.100 0.350 0.000 0.774 158 G HN 0.558 nan 8.290 nan 0.000 0.543 159 E N -0.746 119.524 120.200 0.117 0.000 2.481 159 E HA 0.098 4.444 4.350 -0.006 0.000 0.198 159 E C 0.431 177.052 176.600 0.035 0.000 1.027 159 E CA -0.046 56.388 56.400 0.057 0.000 0.900 159 E CB 0.360 30.081 29.700 0.035 0.000 0.993 159 E HN 0.313 nan 8.360 nan 0.000 0.482 160 Q N -0.264 119.577 119.800 0.069 0.000 2.297 160 Q HA 0.199 4.535 4.340 -0.006 0.000 0.269 160 Q C 0.848 176.908 176.000 0.100 0.000 1.051 160 Q CA -0.364 55.447 55.803 0.013 0.000 0.869 160 Q CB 1.447 30.159 28.738 -0.044 0.000 1.346 160 Q HN -0.236 nan 8.270 nan 0.000 0.457 161 K N 0.389 120.815 120.400 0.043 0.000 2.148 161 K HA -0.051 4.265 4.320 -0.006 0.000 0.204 161 K C 0.133 176.840 176.600 0.178 0.000 1.050 161 K CA 1.329 57.665 56.287 0.081 0.000 0.942 161 K CB 0.107 32.626 32.500 0.031 0.000 0.724 161 K HN 0.577 nan 8.250 nan 0.000 0.446 162 E N -1.059 119.215 120.200 0.123 0.000 2.408 162 E HA 0.305 4.651 4.350 -0.006 0.000 0.275 162 E C -0.731 175.809 176.600 -0.100 0.000 0.935 162 E CA -0.691 55.758 56.400 0.082 0.000 0.775 162 E CB 2.120 31.840 29.700 0.035 0.000 1.277 162 E HN 0.416 nan 8.360 nan 0.000 0.455 163 E N 0.682 120.672 120.200 -0.349 0.000 2.450 163 E HA 0.450 4.796 4.350 -0.006 0.000 0.248 163 E C -0.741 175.723 176.600 -0.227 0.000 0.930 163 E CA -1.094 55.085 56.400 -0.370 0.000 0.854 163 E CB 0.920 30.247 29.700 -0.622 0.000 1.355 163 E HN 0.134 nan 8.360 nan 0.000 0.402 164 K N 1.230 121.517 120.400 -0.188 0.000 2.451 164 K HA 0.065 4.381 4.320 -0.006 0.000 0.280 164 K C -1.729 174.856 176.600 -0.026 0.000 1.020 164 K CA -0.894 55.387 56.287 -0.011 0.000 1.008 164 K CB 0.420 32.926 32.500 0.009 0.000 0.917 164 K HN 0.388 nan 8.250 nan 0.000 0.478 165 P HA 0.075 nan 4.420 nan 0.000 0.263 165 P C -0.573 176.798 177.300 0.118 0.000 1.448 165 P CA -0.056 63.122 63.100 0.130 0.000 0.983 165 P CB 0.426 32.145 31.700 0.033 0.000 1.481 166 A N 2.861 125.722 122.820 0.067 0.000 2.520 166 A HA 0.245 4.561 4.320 -0.006 0.000 0.245 166 A C -0.954 176.672 177.584 0.071 0.000 1.072 166 A CA -0.879 51.178 52.037 0.032 0.000 0.761 166 A CB -0.259 18.744 19.000 0.005 0.000 1.004 166 A HN 0.077 nan 8.150 nan 0.000 0.499 167 P HA -0.167 nan 4.420 nan 0.000 0.221 167 P C 1.533 178.566 177.300 -0.446 0.000 1.150 167 P CA 1.663 64.597 63.100 -0.276 0.000 0.800 167 P CB -0.115 31.355 31.700 -0.382 0.000 0.787 168 S N 0.230 115.830 115.700 -0.167 0.000 2.387 168 S HA -0.209 4.258 4.470 -0.006 0.000 0.230 168 S C 2.083 176.702 174.600 0.033 0.000 1.035 168 S CA 1.147 59.342 58.200 -0.009 0.000 1.014 168 S CB -1.776 61.461 63.200 0.061 0.000 0.836 168 S HN 0.137 nan 8.310 nan 0.000 0.466 169 I N -0.298 120.273 120.570 0.001 0.000 2.439 169 I HA -0.038 4.128 4.170 -0.006 0.000 0.251 169 I C 1.781 177.852 176.117 -0.076 0.000 1.139 169 I CA 1.148 62.417 61.300 -0.052 0.000 1.438 169 I CB -0.089 37.801 38.000 -0.185 0.000 1.085 169 I HN 0.203 nan 8.210 nan 0.000 0.427 170 F N 0.024 119.931 119.950 -0.072 0.000 2.163 170 F HA -0.194 4.328 4.527 -0.008 0.000 0.297 170 F C 2.129 178.020 175.800 0.152 0.000 1.094 170 F CA 1.283 59.303 58.000 0.034 0.000 1.290 170 F CB -0.986 38.027 39.000 0.023 0.000 1.017 170 F HN 0.060 nan 8.300 nan 0.000 0.483 171 Y N -0.785 119.700 120.300 0.309 0.000 2.274 171 Y HA -0.235 4.311 4.550 -0.006 0.000 0.290 171 Y C 2.612 178.614 175.900 0.171 0.000 1.145 171 Y CA 1.250 59.476 58.100 0.210 0.000 1.203 171 Y CB -1.598 36.958 38.460 0.159 0.000 0.984 171 Y HN 0.188 nan 8.280 nan 0.000 0.533 172 H N -0.841 118.338 119.070 0.182 0.000 2.326 172 H HA -0.133 4.419 4.556 -0.007 0.000 0.301 172 H C 2.138 177.479 175.328 0.022 0.000 1.081 172 H CA 1.853 57.947 56.048 0.076 0.000 1.334 172 H CB -0.538 29.231 29.762 0.012 0.000 1.385 172 H HN 0.279 nan 8.280 nan 0.000 0.504 173 C N -0.296 118.908 119.300 -0.161 0.000 2.413 173 C HA -0.207 4.249 4.460 -0.006 0.000 0.276 173 C C 3.205 178.138 174.990 -0.094 0.000 1.236 173 C CA 1.059 59.861 59.018 -0.359 0.000 1.735 173 C CB -1.253 26.021 27.740 -0.777 0.000 2.031 173 C HN 0.774 nan 8.230 nan 0.000 0.474 174 C N 0.484 119.890 119.300 0.177 0.000 2.429 174 C HA -0.110 4.346 4.460 -0.006 0.000 0.277 174 C C 2.316 177.373 174.990 0.113 0.000 1.262 174 C CA 1.151 60.320 59.018 0.251 0.000 1.733 174 C CB -1.352 26.569 27.740 0.302 0.000 2.010 174 C HN 0.590 nan 8.230 nan 0.000 0.483 175 D N 0.977 121.419 120.400 0.071 0.000 2.123 175 D HA -0.098 4.538 4.640 -0.006 0.000 0.196 175 D C 2.062 178.349 176.300 -0.022 0.000 0.992 175 D CA 0.976 54.996 54.000 0.033 0.000 0.833 175 D CB -0.543 40.292 40.800 0.059 0.000 0.954 175 D HN 0.441 nan 8.370 nan 0.000 0.455 176 L N 0.044 121.193 121.223 -0.123 0.000 2.079 176 L HA -0.147 4.189 4.340 -0.006 0.000 0.210 176 L C 2.199 179.045 176.870 -0.040 0.000 1.081 176 L CA 0.835 55.596 54.840 -0.132 0.000 0.752 176 L CB -0.198 41.706 42.059 -0.258 0.000 0.896 176 L HN 0.068 nan 8.230 nan 0.000 0.433 177 L N -0.974 120.249 121.223 0.001 0.000 2.567 177 L HA 0.185 4.521 4.340 -0.006 0.000 0.225 177 L C 1.258 178.160 176.870 0.054 0.000 1.119 177 L CA 0.362 55.232 54.840 0.050 0.000 0.871 177 L CB -0.285 41.841 42.059 0.112 0.000 1.036 177 L HN 0.419 nan 8.230 nan 0.000 0.459 178 G N 1.628 110.456 108.800 0.046 0.000 2.272 178 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.280 178 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.280 178 G C 0.015 174.947 174.900 0.053 0.000 1.067 178 G CA 0.408 45.534 45.100 0.043 0.000 0.902 178 G HN 0.296 nan 8.290 nan 0.000 0.500 179 V N -4.730 115.229 119.914 0.075 0.000 3.155 179 V HA 0.935 5.051 4.120 -0.006 0.000 0.313 179 V C -0.129 176.014 176.094 0.082 0.000 1.162 179 V CA -1.414 60.932 62.300 0.076 0.000 1.048 179 V CB 2.076 33.955 31.823 0.093 0.000 1.092 179 V HN 0.227 nan 8.190 nan 0.000 0.447 180 Q N 1.058 120.894 119.800 0.060 0.000 2.214 180 Q HA 0.469 4.805 4.340 -0.006 0.000 0.251 180 Q C -2.037 174.007 176.000 0.073 0.000 0.936 180 Q CA -2.305 53.530 55.803 0.054 0.000 0.894 180 Q CB 1.527 30.278 28.738 0.021 0.000 1.252 180 Q HN 0.531 nan 8.270 nan 0.000 0.448 181 P HA -0.182 nan 4.420 nan 0.000 0.216 181 P C 1.049 178.361 177.300 0.020 0.000 1.154 181 P CA 1.850 65.022 63.100 0.120 0.000 0.865 181 P CB 0.069 31.883 31.700 0.190 0.000 0.789 182 G N -0.726 108.080 108.800 0.009 0.000 2.564 182 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.216 182 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.216 182 G C 0.863 175.741 174.900 -0.037 0.000 1.124 182 G CA 0.671 45.758 45.100 -0.022 0.000 0.764 182 G HN 0.236 nan 8.290 nan 0.000 0.550 183 D N -0.921 119.460 120.400 -0.033 0.000 2.369 183 D HA 0.148 4.785 4.640 -0.006 0.000 0.211 183 D C 0.352 176.599 176.300 -0.089 0.000 1.077 183 D CA 0.017 53.992 54.000 -0.041 0.000 0.842 183 D CB 0.515 41.310 40.800 -0.009 0.000 0.947 183 D HN 0.144 nan 8.370 nan 0.000 0.509 184 C N 0.766 119.972 119.300 -0.157 0.000 2.456 184 C HA 0.621 5.077 4.460 -0.006 0.000 0.325 184 C C 0.247 175.030 174.990 -0.344 0.000 1.217 184 C CA -0.800 58.014 59.018 -0.341 0.000 1.687 184 C CB 2.189 29.570 27.740 -0.599 0.000 2.270 184 C HN -0.099 nan 8.230 nan 0.000 0.499 185 V N 3.643 123.333 119.914 -0.372 0.000 2.459 185 V HA 0.492 4.608 4.120 -0.006 0.000 0.295 185 V C -0.105 175.810 176.094 -0.298 0.000 1.029 185 V CA -0.328 61.816 62.300 -0.260 0.000 0.874 185 V CB 1.571 33.286 31.823 -0.180 0.000 0.985 185 V HN 0.871 nan 8.190 nan 0.000 0.438 186 M N 6.267 125.779 119.600 -0.146 0.000 2.238 186 M HA 0.627 5.103 4.480 -0.006 0.000 0.350 186 M C -1.115 175.178 176.300 -0.012 0.000 1.138 186 M CA 0.019 55.317 55.300 -0.004 0.000 1.040 186 M CB 1.407 34.106 32.600 0.166 0.000 1.639 186 M HN 0.374 nan 8.290 nan 0.000 0.451 187 V N 5.001 124.882 119.914 -0.054 0.000 2.444 187 V HA 0.975 5.091 4.120 -0.006 0.000 0.294 187 V C 0.190 176.355 176.094 0.119 0.000 1.022 187 V CA -0.335 61.950 62.300 -0.025 0.000 0.850 187 V CB 0.974 32.648 31.823 -0.248 0.000 0.992 187 V HN 1.011 nan 8.190 nan 0.000 0.426 188 G N 2.740 111.651 108.800 0.185 0.000 2.601 188 G HA2 0.486 4.443 3.960 -0.006 0.000 0.291 188 G HA3 0.486 4.443 3.960 -0.006 0.000 0.291 188 G C -0.416 174.659 174.900 0.293 0.000 1.456 188 G CA 0.015 45.246 45.100 0.218 0.000 0.804 188 G HN 0.573 nan 8.290 nan 0.000 0.499 189 D N -1.012 119.546 120.400 0.263 0.000 2.349 189 D HA 0.099 4.735 4.640 -0.006 0.000 0.214 189 D C 0.215 176.802 176.300 0.479 0.000 1.063 189 D CA 0.216 54.404 54.000 0.314 0.000 0.847 189 D CB 0.506 41.398 40.800 0.154 0.000 0.933 189 D HN 0.177 nan 8.370 nan 0.000 0.513 190 T N 1.256 116.010 114.554 0.333 0.000 2.786 190 T HA 0.326 4.672 4.350 -0.006 0.000 0.283 190 T C 1.501 176.221 174.700 0.032 0.000 0.992 190 T CA -0.613 61.613 62.100 0.210 0.000 0.954 190 T CB 2.033 70.977 68.868 0.126 0.000 0.934 190 T HN -0.093 nan 8.240 nan 0.000 0.440 191 L N 1.654 122.783 121.223 -0.157 0.000 2.017 191 L HA -0.079 4.258 4.340 -0.006 0.000 0.208 191 L C 2.612 179.385 176.870 -0.161 0.000 1.073 191 L CA 1.301 55.936 54.840 -0.341 0.000 0.745 191 L CB -0.190 41.571 42.059 -0.496 0.000 0.894 191 L HN 0.534 nan 8.230 nan 0.000 0.432 192 E N -0.390 119.756 120.200 -0.091 0.000 2.358 192 E HA -0.115 4.231 4.350 -0.006 0.000 0.195 192 E C 1.804 178.388 176.600 -0.026 0.000 1.010 192 E CA 1.397 57.761 56.400 -0.060 0.000 0.856 192 E CB 0.002 29.678 29.700 -0.040 0.000 0.795 192 E HN 0.590 nan 8.360 nan 0.000 0.504 193 T N -2.994 111.561 114.554 0.002 0.000 3.205 193 T HA 0.063 4.410 4.350 -0.006 0.000 0.238 193 T C 1.393 176.156 174.700 0.106 0.000 0.974 193 T CA 0.342 62.467 62.100 0.041 0.000 1.246 193 T CB -0.405 68.484 68.868 0.034 0.000 1.007 193 T HN -0.107 nan 8.240 nan 0.000 0.414 194 D N 1.806 122.276 120.400 0.116 0.000 2.084 194 D HA 0.001 4.637 4.640 -0.006 0.000 0.196 194 D C 2.208 178.578 176.300 0.117 0.000 0.985 194 D CA 0.931 55.043 54.000 0.186 0.000 0.826 194 D CB -0.117 40.789 40.800 0.175 0.000 0.978 194 D HN 0.285 nan 8.370 nan 0.000 0.456 195 I N 0.724 121.302 120.570 0.013 0.000 2.235 195 I HA -0.160 4.006 4.170 -0.006 0.000 0.241 195 I C 2.449 178.504 176.117 -0.103 0.000 1.085 195 I CA 0.817 62.083 61.300 -0.057 0.000 1.378 195 I CB -1.250 36.660 38.000 -0.149 0.000 1.076 195 I HN -0.033 nan 8.210 nan 0.000 0.415 196 Q N 1.463 121.200 119.800 -0.105 0.000 2.135 196 Q HA -0.134 4.202 4.340 -0.006 0.000 0.204 196 Q C 2.160 178.067 176.000 -0.155 0.000 0.981 196 Q CA 2.074 57.809 55.803 -0.114 0.000 0.856 196 Q CB -0.806 27.880 28.738 -0.088 0.000 0.902 196 Q HN 0.507 nan 8.270 nan 0.000 0.425 197 G N -0.943 107.772 108.800 -0.141 0.000 2.418 197 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.217 197 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.217 197 G C 1.359 175.682 174.900 -0.962 0.000 1.158 197 G CA 0.612 45.524 45.100 -0.314 0.000 0.771 197 G HN 0.539 nan 8.290 nan 0.000 0.545 198 G N 0.652 109.048 108.800 -0.674 0.000 2.403 198 G HA2 -0.063 3.893 3.960 -0.006 0.000 0.216 198 G HA3 -0.063 3.893 3.960 -0.006 0.000 0.216 198 G C 1.797 176.479 174.900 -0.363 0.000 1.154 198 G CA 0.558 45.304 45.100 -0.589 0.000 0.784 198 G HN 0.415 nan 8.290 nan 0.000 0.538 199 L N 0.501 121.574 121.223 -0.249 0.000 2.027 199 L HA -0.069 4.267 4.340 -0.006 0.000 0.206 199 L C 2.709 179.483 176.870 -0.160 0.000 1.074 199 L CA 0.834 55.578 54.840 -0.159 0.000 0.745 199 L CB -0.448 41.541 42.059 -0.117 0.000 0.898 199 L HN 0.099 nan 8.230 nan 0.000 0.433 200 N N 0.498 119.075 118.700 -0.205 0.000 2.149 200 N HA -0.174 4.562 4.740 -0.006 0.000 0.188 200 N C 1.625 177.044 175.510 -0.151 0.000 1.019 200 N CA 1.672 54.624 53.050 -0.163 0.000 0.857 200 N CB -0.273 38.110 38.487 -0.174 0.000 0.997 200 N HN 0.331 nan 8.380 nan 0.000 0.426 201 A N -0.462 122.194 122.820 -0.273 0.000 2.251 201 A HA 0.426 4.743 4.320 -0.006 0.000 0.209 201 A C 1.319 178.941 177.584 0.064 0.000 1.187 201 A CA 0.640 52.581 52.037 -0.160 0.000 0.823 201 A CB -0.348 18.428 19.000 -0.374 0.000 0.846 201 A HN 0.302 nan 8.150 nan 0.000 0.486 202 G N -0.692 108.092 108.800 -0.026 0.000 2.221 202 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.265 202 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.265 202 G C -0.103 174.785 174.900 -0.021 0.000 1.041 202 G CA 0.210 45.308 45.100 -0.003 0.000 0.807 202 G HN 0.319 nan 8.290 nan 0.000 0.502 203 L N -0.286 120.893 121.223 -0.074 0.000 2.483 203 L HA 0.312 4.648 4.340 -0.006 0.000 0.275 203 L C 2.011 178.826 176.870 -0.092 0.000 1.220 203 L CA 1.043 55.828 54.840 -0.090 0.000 0.833 203 L CB 0.445 42.419 42.059 -0.142 0.000 1.102 203 L HN 0.319 nan 8.230 nan 0.000 0.490 204 K N 1.228 121.568 120.400 -0.101 0.000 2.063 204 K HA -0.011 4.306 4.320 -0.006 0.000 0.208 204 K C 0.141 176.667 176.600 -0.123 0.000 1.048 204 K CA 1.449 57.675 56.287 -0.102 0.000 0.928 204 K CB 0.164 32.607 32.500 -0.096 0.000 0.713 204 K HN 0.753 nan 8.250 nan 0.000 0.442 205 A N -0.433 122.329 122.820 -0.097 0.000 2.608 205 A HA 0.420 4.736 4.320 -0.006 0.000 0.292 205 A C -1.161 176.430 177.584 0.012 0.000 1.066 205 A CA -0.688 51.324 52.037 -0.041 0.000 0.676 205 A CB 1.425 20.463 19.000 0.064 0.000 1.277 205 A HN 0.205 nan 8.150 nan 0.000 0.413 206 T N -1.147 113.466 114.554 0.097 0.000 2.829 206 T HA 0.699 5.045 4.350 -0.006 0.000 0.280 206 T C -0.856 173.979 174.700 0.225 0.000 0.999 206 T CA -0.698 61.466 62.100 0.105 0.000 0.983 206 T CB 1.381 70.283 68.868 0.056 0.000 0.968 206 T HN 1.066 nan 8.240 nan 0.000 0.446 207 V N 3.236 123.267 119.914 0.195 0.000 2.409 207 V HA 0.383 4.500 4.120 -0.006 0.000 0.290 207 V C -1.072 175.188 176.094 0.277 0.000 1.017 207 V CA -0.992 61.454 62.300 0.243 0.000 0.841 207 V CB 1.282 33.181 31.823 0.126 0.000 1.003 207 V HN 0.983 nan 8.190 nan 0.000 0.426 208 W N 7.265 128.620 121.300 0.093 0.000 2.358 208 W HA 0.543 5.206 4.660 0.005 0.000 0.307 208 W C -0.433 176.127 176.519 0.069 0.000 1.203 208 W CA -1.478 55.909 57.345 0.070 0.000 1.279 208 W CB 0.695 30.188 29.460 0.054 0.000 1.264 208 W HN 0.317 nan 8.180 nan 0.000 0.474 209 I N 6.967 127.548 120.570 0.019 0.000 2.379 209 I HA 0.004 4.170 4.170 -0.006 0.000 0.290 209 I C 0.050 175.840 176.117 -0.545 0.000 1.063 209 I CA -0.180 61.021 61.300 -0.165 0.000 1.351 209 I CB 0.145 38.140 38.000 -0.008 0.000 1.410 209 I HN 0.414 nan 8.210 nan 0.000 0.505 210 N N 5.721 124.046 118.700 -0.625 0.000 2.690 210 N HA 0.250 4.986 4.740 -0.006 0.000 0.255 210 N C 0.689 175.971 175.510 -0.380 0.000 1.195 210 N CA -0.057 52.522 53.050 -0.785 0.000 0.790 210 N CB 1.004 38.666 38.487 -1.374 0.000 1.216 210 N HN 0.540 nan 8.380 nan 0.000 0.528 211 K N 0.670 120.930 120.400 -0.233 0.000 2.009 211 K HA -0.172 4.144 4.320 -0.006 0.000 0.210 211 K C 1.984 178.512 176.600 -0.120 0.000 1.049 211 K CA 2.238 58.444 56.287 -0.135 0.000 0.929 211 K CB -1.358 31.092 32.500 -0.083 0.000 0.714 211 K HN 0.671 nan 8.250 nan 0.000 0.440 212 S N -1.081 114.550 115.700 -0.116 0.000 2.400 212 S HA 0.110 4.577 4.470 -0.006 0.000 0.232 212 S C 2.149 176.698 174.600 -0.086 0.000 1.025 212 S CA 1.748 59.900 58.200 -0.080 0.000 0.993 212 S CB -0.713 62.452 63.200 -0.058 0.000 0.808 212 S HN 1.943 nan 8.310 nan 0.000 0.478 213 G N 1.280 109.995 108.800 -0.141 0.000 2.184 213 G HA2 -0.359 3.597 3.960 -0.006 0.000 0.264 213 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.264 213 G C 0.181 175.043 174.900 -0.064 0.000 0.975 213 G CA 0.351 45.381 45.100 -0.116 0.000 0.642 213 G HN 0.865 nan 8.290 nan 0.000 0.536 214 R N 0.470 120.943 120.500 -0.044 0.000 2.537 214 R HA 0.460 4.796 4.340 -0.006 0.000 0.280 214 R C 0.759 177.122 176.300 0.105 0.000 1.058 214 R CA 0.321 56.435 56.100 0.025 0.000 1.057 214 R CB 0.608 30.928 30.300 0.033 0.000 0.973 214 R HN 0.711 nan 8.270 nan 0.000 0.438 215 V N 2.405 122.404 119.914 0.141 0.000 2.732 215 V HA 0.635 4.752 4.120 -0.006 0.000 0.310 215 V C -2.162 174.025 176.094 0.156 0.000 1.053 215 V CA -2.139 60.300 62.300 0.233 0.000 0.957 215 V CB 1.231 33.173 31.823 0.199 0.000 1.018 215 V HN 0.804 nan 8.190 nan 0.000 0.452 216 P HA 0.217 nan 4.420 nan 0.000 0.272 216 P C 0.169 177.492 177.300 0.038 0.000 1.240 216 P CA -0.316 62.826 63.100 0.069 0.000 0.791 216 P CB 1.207 32.921 31.700 0.023 0.000 0.978 217 L N -0.333 120.904 121.223 0.024 0.000 2.408 217 L HA 0.186 4.522 4.340 -0.006 0.000 0.215 217 L C 1.094 177.964 176.870 0.001 0.000 1.081 217 L CA 1.310 56.158 54.840 0.014 0.000 0.840 217 L CB -0.302 41.765 42.059 0.014 0.000 1.002 217 L HN 0.406 nan 8.230 nan 0.000 0.468 218 T N -1.279 113.272 114.554 -0.005 0.000 2.912 218 T HA 0.308 4.654 4.350 -0.006 0.000 0.280 218 T C 0.127 174.811 174.700 -0.027 0.000 0.989 218 T CA -0.480 61.612 62.100 -0.014 0.000 0.995 218 T CB 0.936 69.796 68.868 -0.013 0.000 1.077 218 T HN 0.180 nan 8.240 nan 0.000 0.531 219 S N 2.116 117.797 115.700 -0.031 0.000 2.599 219 S HA 0.314 4.780 4.470 -0.006 0.000 0.303 219 S C 0.126 174.691 174.600 -0.058 0.000 1.267 219 S CA 0.064 58.239 58.200 -0.042 0.000 1.055 219 S CB -0.268 62.910 63.200 -0.037 0.000 0.790 219 S HN 0.911 nan 8.310 nan 0.000 0.500 220 S N 2.478 118.131 115.700 -0.079 0.000 2.636 220 S HA 0.658 5.124 4.470 -0.006 0.000 0.268 220 S C -3.506 171.016 174.600 -0.129 0.000 1.159 220 S CA -1.546 56.588 58.200 -0.110 0.000 0.815 220 S CB 0.227 63.342 63.200 -0.141 0.000 1.130 220 S HN 0.357 nan 8.310 nan 0.000 0.471 221 P HA 0.291 nan 4.420 nan 0.000 0.268 221 P C -1.002 176.177 177.300 -0.201 0.000 1.204 221 P CA -0.056 62.945 63.100 -0.166 0.000 0.768 221 P CB 0.168 31.756 31.700 -0.188 0.000 0.842 222 M N 5.639 125.149 119.600 -0.150 0.000 2.101 222 M HA 0.366 4.842 4.480 -0.006 0.000 0.340 222 M C -2.473 173.759 176.300 -0.114 0.000 1.057 222 M CA -2.370 52.846 55.300 -0.140 0.000 0.984 222 M CB 1.590 34.126 32.600 -0.106 0.000 1.560 222 M HN 0.169 nan 8.290 nan 0.000 0.435 223 P HA 0.059 nan 4.420 nan 0.000 0.274 223 P C -0.180 177.104 177.300 -0.027 0.000 1.256 223 P CA -0.048 63.044 63.100 -0.013 0.000 0.795 223 P CB 0.618 32.378 31.700 0.099 0.000 1.038 224 H N -0.479 118.549 119.070 -0.070 0.000 2.403 224 H HA 0.025 4.577 4.556 -0.007 0.000 0.298 224 H C -0.103 174.949 175.328 -0.460 0.000 1.059 224 H CA 1.255 57.142 56.048 -0.269 0.000 1.363 224 H CB 0.261 29.849 29.762 -0.289 0.000 1.410 224 H HN 0.345 nan 8.280 nan 0.000 0.528 225 Y N -0.394 119.986 120.300 0.134 0.000 2.536 225 Y HA 0.364 4.910 4.550 -0.007 0.000 0.347 225 Y C -0.121 175.867 175.900 0.146 0.000 1.000 225 Y CA -0.859 57.306 58.100 0.108 0.000 1.051 225 Y CB 2.060 40.592 38.460 0.120 0.000 1.259 225 Y HN -0.077 nan 8.280 nan 0.000 0.468 226 M N 4.061 123.829 119.600 0.280 0.000 2.327 226 M HA 0.753 5.229 4.480 -0.006 0.000 0.298 226 M C -1.919 174.439 176.300 0.098 0.000 1.065 226 M CA -0.822 54.600 55.300 0.204 0.000 0.916 226 M CB 1.319 34.041 32.600 0.204 0.000 1.630 226 M HN 0.563 nan 8.290 nan 0.000 0.442 227 V N 1.010 120.939 119.914 0.025 0.000 3.102 227 V HA 0.640 4.756 4.120 -0.006 0.000 0.312 227 V C 0.249 176.295 176.094 -0.081 0.000 1.135 227 V CA -0.538 61.756 62.300 -0.010 0.000 1.022 227 V CB 1.589 33.421 31.823 0.014 0.000 1.056 227 V HN 0.910 nan 8.190 nan 0.000 0.436 228 S N 0.841 116.502 115.700 -0.065 0.000 2.414 228 S HA 0.107 4.574 4.470 -0.006 0.000 0.227 228 S C 0.858 175.421 174.600 -0.061 0.000 1.022 228 S CA 1.190 59.341 58.200 -0.082 0.000 0.958 228 S CB -0.059 63.108 63.200 -0.055 0.000 0.797 228 S HN 1.227 nan 8.310 nan 0.000 0.493 229 S N 0.002 115.685 115.700 -0.028 0.000 2.541 229 S HA 0.335 4.801 4.470 -0.006 0.000 0.271 229 S C 0.752 175.369 174.600 0.029 0.000 1.133 229 S CA -0.484 57.714 58.200 -0.004 0.000 0.876 229 S CB 1.570 64.766 63.200 -0.007 0.000 1.105 229 S HN 0.133 nan 8.310 nan 0.000 0.470 230 V N 3.270 123.222 119.914 0.063 0.000 2.867 230 V HA -0.007 4.109 4.120 -0.006 0.000 0.260 230 V C 1.796 177.944 176.094 0.091 0.000 1.099 230 V CA 1.592 63.969 62.300 0.128 0.000 1.122 230 V CB -1.312 30.631 31.823 0.200 0.000 0.708 230 V HN 0.780 nan 8.190 nan 0.000 0.490 231 L N 0.083 121.329 121.223 0.039 0.000 2.465 231 L HA -0.009 4.328 4.340 -0.006 0.000 0.224 231 L C 2.435 179.316 176.870 0.019 0.000 1.145 231 L CA 1.255 56.107 54.840 0.021 0.000 0.834 231 L CB -0.606 41.453 42.059 0.000 0.000 0.944 231 L HN 0.391 nan 8.230 nan 0.000 0.451 232 E N -0.171 120.040 120.200 0.019 0.000 2.489 232 E HA -0.095 4.251 4.350 -0.006 0.000 0.193 232 E C 1.839 178.435 176.600 -0.007 0.000 1.057 232 E CA -0.022 56.379 56.400 0.003 0.000 0.866 232 E CB 0.237 29.936 29.700 -0.002 0.000 0.916 232 E HN 0.274 nan 8.360 nan 0.000 0.500 233 L N 1.516 122.752 121.223 0.021 0.000 2.056 233 L HA -0.038 4.298 4.340 -0.006 0.000 0.207 233 L C -1.023 175.838 176.870 -0.014 0.000 1.078 233 L CA 1.817 56.661 54.840 0.007 0.000 0.749 233 L CB -0.697 41.414 42.059 0.086 0.000 0.901 233 L HN -0.018 nan 8.230 nan 0.000 0.433 234 P HA -0.220 nan 4.420 nan 0.000 0.215 234 P C 1.592 178.876 177.300 -0.027 0.000 1.157 234 P CA 2.197 65.296 63.100 -0.001 0.000 0.874 234 P CB -0.228 31.477 31.700 0.009 0.000 0.790 235 A N -0.778 122.023 122.820 -0.032 0.000 1.940 235 A HA -0.195 4.121 4.320 -0.006 0.000 0.219 235 A C 2.222 179.757 177.584 -0.082 0.000 1.176 235 A CA 1.588 53.599 52.037 -0.043 0.000 0.631 235 A CB -1.667 17.314 19.000 -0.032 0.000 0.814 235 A HN 0.129 nan 8.150 nan 0.000 0.446 236 L N -0.876 120.266 121.223 -0.136 0.000 2.056 236 L HA -0.152 4.184 4.340 -0.006 0.000 0.207 236 L C 2.579 179.322 176.870 -0.212 0.000 1.078 236 L CA 0.971 55.649 54.840 -0.271 0.000 0.749 236 L CB -0.606 41.186 42.059 -0.446 0.000 0.901 236 L HN 0.370 nan 8.230 nan 0.000 0.433 237 L N -0.665 120.477 121.223 -0.136 0.000 2.017 237 L HA -0.234 4.102 4.340 -0.006 0.000 0.208 237 L C 2.713 179.547 176.870 -0.060 0.000 1.073 237 L CA 1.337 56.123 54.840 -0.091 0.000 0.745 237 L CB -0.539 41.489 42.059 -0.052 0.000 0.894 237 L HN 0.316 nan 8.230 nan 0.000 0.432 238 Q N -0.330 119.442 119.800 -0.047 0.000 2.077 238 Q HA -0.202 4.135 4.340 -0.006 0.000 0.206 238 Q C 2.404 178.389 176.000 -0.025 0.000 0.989 238 Q CA 2.166 57.953 55.803 -0.027 0.000 0.853 238 Q CB -0.141 28.584 28.738 -0.020 0.000 0.907 238 Q HN 0.436 nan 8.270 nan 0.000 0.418 239 S N 0.618 116.297 115.700 -0.036 0.000 2.368 239 S HA -0.118 4.348 4.470 -0.006 0.000 0.225 239 S C 1.954 176.555 174.600 0.002 0.000 1.030 239 S CA 0.992 59.184 58.200 -0.013 0.000 0.999 239 S CB -0.268 62.926 63.200 -0.009 0.000 0.844 239 S HN 0.282 nan 8.310 nan 0.000 0.459 240 I N 2.054 122.611 120.570 -0.022 0.000 2.248 240 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 240 I C 1.691 177.804 176.117 -0.007 0.000 1.107 240 I CA 1.196 62.494 61.300 -0.003 0.000 1.373 240 I CB -0.440 37.541 38.000 -0.031 0.000 1.055 240 I HN 0.151 nan 8.210 nan 0.000 0.418 241 D N -0.153 120.239 120.400 -0.015 0.000 2.350 241 D HA -0.091 4.545 4.640 -0.006 0.000 0.216 241 D C 1.748 178.047 176.300 -0.002 0.000 0.968 241 D CA 0.851 54.845 54.000 -0.010 0.000 0.894 241 D CB -0.123 40.670 40.800 -0.011 0.000 0.909 241 D HN 0.387 nan 8.370 nan 0.000 0.520 242 C N 0.554 119.856 119.300 0.003 0.000 2.906 242 C HA 0.177 4.633 4.460 -0.006 0.000 0.274 242 C C 0.992 175.990 174.990 0.013 0.000 1.257 242 C CA -0.658 58.365 59.018 0.008 0.000 1.695 242 C CB -0.354 27.393 27.740 0.011 0.000 1.958 242 C HN 0.063 nan 8.230 nan 0.000 0.619 243 K N 1.472 121.881 120.400 0.015 0.000 2.298 243 K HA 0.388 4.704 4.320 -0.006 0.000 0.280 243 K C -0.514 176.092 176.600 0.010 0.000 1.032 243 K CA 0.104 56.403 56.287 0.019 0.000 0.958 243 K CB 1.000 33.514 32.500 0.024 0.000 0.978 243 K HN 0.002 nan 8.250 nan 0.000 0.472 244 V N 2.830 122.750 119.914 0.011 0.000 2.439 244 V HA 0.255 4.371 4.120 -0.006 0.000 0.282 244 V C 0.005 176.101 176.094 0.004 0.000 1.039 244 V CA -0.346 61.958 62.300 0.007 0.000 0.913 244 V CB 1.279 33.106 31.823 0.008 0.000 0.983 244 V HN 0.987 nan 8.190 nan 0.000 0.460 245 S N 5.154 120.854 115.700 0.001 0.000 2.618 245 S HA 0.696 5.162 4.470 -0.006 0.000 0.277 245 S C -0.745 173.854 174.600 -0.002 0.000 1.138 245 S CA -1.038 57.161 58.200 -0.002 0.000 0.844 245 S CB 1.718 64.914 63.200 -0.006 0.000 1.127 245 S HN 0.356 nan 8.310 nan 0.000 0.474 246 M N 3.344 122.942 119.600 -0.002 0.000 2.248 246 M HA 0.224 4.700 4.480 -0.006 0.000 0.345 246 M C 1.132 177.430 176.300 -0.003 0.000 1.243 246 M CA 0.084 55.383 55.300 -0.002 0.000 1.090 246 M CB 0.529 33.127 32.600 -0.002 0.000 1.683 246 M HN 1.076 nan 8.290 nan 0.000 0.450 247 S N 0.000 115.698 115.700 -0.003 0.000 2.498 247 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 247 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 247 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517