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 2zyz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGYLRGLAV IVEDVEFARR LYKEGFYGRF LGYDKVKRDE VEKINAPLIL DATA SEQUENCE GLYEALYLAE KGRLKVMGED GREVAPEELA ALGRERMRNF DEIYKIYKYF DATA SEQUENCE RDLGYVVKSG LKFGALFSVY EKGPGIDHAP MVVVFLEPDK GISATDITRG DATA SEQUENCE GRLSHSVRKT WTLATVLRQT GEVVLLGFGW ARL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.893 176.300 -0.679 0.000 1.140 1 M CA 0.000 54.459 55.300 -1.401 0.000 0.988 1 M CB 0.000 32.123 32.600 -0.794 0.000 1.302 2 I N 1.827 122.148 120.570 -0.415 0.000 2.396 2 I HA 0.892 5.060 4.170 -0.004 0.000 0.292 2 I C 0.742 176.799 176.117 -0.100 0.000 0.999 2 I CA -0.088 61.075 61.300 -0.228 0.000 1.310 2 I CB 1.283 39.114 38.000 -0.282 0.000 1.404 2 I HN 0.560 nan 8.210 nan 0.000 0.496 3 G N 5.208 113.882 108.800 -0.211 0.000 2.680 3 G HA2 0.631 4.588 3.960 -0.004 0.000 0.290 3 G HA3 0.631 4.588 3.960 -0.004 0.000 0.290 3 G C -2.065 172.585 174.900 -0.418 0.000 1.355 3 G CA -0.378 44.588 45.100 -0.224 0.000 0.903 3 G HN 0.360 nan 8.290 nan 0.000 0.474 4 Y N -0.008 120.323 120.300 0.051 0.000 2.328 4 Y HA 0.413 4.960 4.550 -0.005 0.000 0.333 4 Y C 0.151 176.064 175.900 0.021 0.000 0.958 4 Y CA -0.790 57.329 58.100 0.031 0.000 1.167 4 Y CB 2.103 40.580 38.460 0.029 0.000 1.151 4 Y HN 0.435 nan 8.280 nan 0.000 0.470 5 L N 5.779 127.075 121.223 0.122 0.000 2.418 5 L HA 0.353 4.690 4.340 -0.004 0.000 0.274 5 L C -0.504 176.411 176.870 0.074 0.000 1.135 5 L CA 0.055 54.937 54.840 0.069 0.000 0.870 5 L CB 0.019 42.095 42.059 0.028 0.000 1.154 5 L HN 0.494 nan 8.230 nan 0.000 0.462 6 R N 5.039 125.572 120.500 0.055 0.000 2.629 6 R HA 0.534 4.872 4.340 -0.004 0.000 0.275 6 R C 0.398 176.709 176.300 0.019 0.000 1.719 6 R CA 0.171 56.294 56.100 0.039 0.000 1.472 6 R CB 0.592 30.920 30.300 0.046 0.000 1.237 6 R HN 0.985 nan 8.270 nan 0.000 0.589 7 G N 1.171 109.975 108.800 0.006 0.000 2.669 7 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.250 7 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.250 7 G C 0.188 175.077 174.900 -0.017 0.000 1.247 7 G CA -0.209 44.887 45.100 -0.005 0.000 0.958 7 G HN 0.400 nan 8.290 nan 0.000 0.559 8 L N 1.858 123.070 121.223 -0.017 0.000 2.818 8 L HA 0.660 4.998 4.340 -0.004 0.000 0.243 8 L C 0.964 177.821 176.870 -0.021 0.000 1.185 8 L CA 0.607 55.427 54.840 -0.033 0.000 0.988 8 L CB -0.006 42.032 42.059 -0.035 0.000 1.292 8 L HN 0.968 nan 8.230 nan 0.000 0.519 9 A N -0.403 122.417 122.820 -0.001 0.000 2.569 9 A HA 0.805 5.122 4.320 -0.004 0.000 0.290 9 A C -1.171 176.430 177.584 0.028 0.000 1.136 9 A CA -0.427 51.618 52.037 0.014 0.000 0.710 9 A CB 2.014 21.030 19.000 0.027 0.000 1.303 9 A HN -0.170 nan 8.150 nan 0.000 0.413 10 V N 1.086 121.022 119.914 0.037 0.000 2.495 10 V HA 0.461 4.579 4.120 -0.004 0.000 0.298 10 V C -0.778 175.357 176.094 0.069 0.000 1.031 10 V CA -0.191 62.141 62.300 0.053 0.000 0.871 10 V CB 1.347 33.193 31.823 0.037 0.000 0.988 10 V HN 0.655 nan 8.190 nan 0.000 0.432 11 I N 4.630 125.268 120.570 0.113 0.000 2.392 11 I HA 0.464 4.632 4.170 -0.004 0.000 0.295 11 I C -0.308 175.914 176.117 0.175 0.000 0.985 11 I CA -0.546 60.832 61.300 0.130 0.000 1.221 11 I CB 1.851 39.942 38.000 0.151 0.000 1.366 11 I HN 0.254 nan 8.210 nan 0.000 0.467 12 V N 6.399 126.388 119.914 0.124 0.000 2.357 12 V HA 0.277 4.395 4.120 -0.004 0.000 0.284 12 V C 0.681 176.882 176.094 0.179 0.000 1.018 12 V CA -0.432 61.956 62.300 0.147 0.000 0.841 12 V CB 1.218 33.064 31.823 0.040 0.000 0.991 12 V HN 0.747 nan 8.190 nan 0.000 0.437 13 E N 1.509 121.860 120.200 0.251 0.000 2.364 13 E HA 0.020 4.367 4.350 -0.004 0.000 0.196 13 E C 0.460 177.172 176.600 0.187 0.000 0.990 13 E CA 0.056 56.581 56.400 0.208 0.000 0.886 13 E CB 0.342 30.169 29.700 0.212 0.000 0.866 13 E HN 0.735 nan 8.360 nan 0.000 0.493 14 D N 1.604 122.136 120.400 0.219 0.000 2.348 14 D HA 0.004 4.642 4.640 -0.004 0.000 0.259 14 D C 1.139 177.561 176.300 0.204 0.000 1.296 14 D CA -0.052 54.070 54.000 0.204 0.000 0.931 14 D CB 1.010 41.947 40.800 0.228 0.000 1.067 14 D HN -0.264 nan 8.370 nan 0.000 0.503 15 V N 4.385 124.390 119.914 0.152 0.000 2.358 15 V HA -0.187 3.931 4.120 -0.004 0.000 0.246 15 V C 2.284 178.461 176.094 0.139 0.000 1.047 15 V CA 1.428 63.813 62.300 0.142 0.000 1.035 15 V CB -0.456 31.420 31.823 0.088 0.000 0.658 15 V HN 0.576 nan 8.190 nan 0.000 0.452 16 E N -0.378 119.898 120.200 0.126 0.000 2.085 16 E HA -0.255 4.092 4.350 -0.004 0.000 0.194 16 E C 2.089 178.801 176.600 0.188 0.000 0.994 16 E CA 1.675 58.150 56.400 0.125 0.000 0.801 16 E CB -0.253 29.507 29.700 0.100 0.000 0.743 16 E HN 0.589 nan 8.360 nan 0.000 0.453 17 F N 1.643 121.625 119.950 0.052 0.000 2.102 17 F HA -0.161 4.364 4.527 -0.004 0.000 0.298 17 F C 2.210 178.051 175.800 0.067 0.000 1.105 17 F CA 1.336 59.362 58.000 0.044 0.000 1.239 17 F CB -0.740 38.275 39.000 0.025 0.000 0.991 17 F HN -0.070 nan 8.300 nan 0.000 0.474 18 A N 0.885 123.676 122.820 -0.048 0.000 1.883 18 A HA -0.238 4.079 4.320 -0.004 0.000 0.217 18 A C 2.393 180.001 177.584 0.040 0.000 1.186 18 A CA 2.003 53.968 52.037 -0.120 0.000 0.624 18 A CB -0.823 18.219 19.000 0.069 0.000 0.822 18 A HN 0.483 nan 8.150 nan 0.000 0.444 19 R N -0.797 119.808 120.500 0.176 0.000 2.091 19 R HA -0.124 4.213 4.340 -0.004 0.000 0.238 19 R C 2.490 178.861 176.300 0.118 0.000 1.136 19 R CA 1.600 57.821 56.100 0.202 0.000 0.959 19 R CB -0.334 30.034 30.300 0.113 0.000 0.856 19 R HN 0.521 nan 8.270 nan 0.000 0.437 20 R N 0.601 121.143 120.500 0.069 0.000 2.073 20 R HA -0.100 4.237 4.340 -0.004 0.000 0.234 20 R C 2.421 178.723 176.300 0.005 0.000 1.134 20 R CA 1.297 57.428 56.100 0.052 0.000 0.952 20 R CB -0.502 29.866 30.300 0.113 0.000 0.850 20 R HN 0.214 nan 8.270 nan 0.000 0.433 21 L N -0.643 120.521 121.223 -0.098 0.000 2.012 21 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 21 L C 2.441 179.341 176.870 0.050 0.000 1.073 21 L CA 1.476 56.263 54.840 -0.088 0.000 0.748 21 L CB -0.529 41.364 42.059 -0.277 0.000 0.891 21 L HN 0.198 nan 8.230 nan 0.000 0.431 22 Y N 0.839 121.084 120.300 -0.092 0.000 2.200 22 Y HA -0.242 4.305 4.550 -0.005 0.000 0.290 22 Y C 2.590 178.325 175.900 -0.274 0.000 1.137 22 Y CA 1.602 59.629 58.100 -0.122 0.000 1.163 22 Y CB -0.006 38.423 38.460 -0.051 0.000 0.988 22 Y HN 0.006 nan 8.280 nan 0.000 0.518 23 K N 0.069 120.408 120.400 -0.103 0.000 2.097 23 K HA -0.142 4.175 4.320 -0.004 0.000 0.205 23 K C 0.585 177.030 176.600 -0.260 0.000 1.050 23 K CA 1.470 57.618 56.287 -0.232 0.000 0.938 23 K CB -0.104 32.353 32.500 -0.071 0.000 0.718 23 K HN 0.354 nan 8.250 nan 0.000 0.442 24 E N 0.007 120.142 120.200 -0.109 0.000 2.368 24 E HA 0.113 4.460 4.350 -0.004 0.000 0.283 24 E C -0.005 176.647 176.600 0.088 0.000 1.476 24 E CA -0.172 56.224 56.400 -0.008 0.000 1.786 24 E CB 0.524 30.256 29.700 0.053 0.000 1.518 24 E HN 0.463 nan 8.360 nan 0.000 0.456 25 G N 0.773 109.520 108.800 -0.088 0.000 2.164 25 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.154 25 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.154 25 G C 0.283 175.059 174.900 -0.206 0.000 1.014 25 G CA -0.700 44.369 45.100 -0.052 0.000 0.683 25 G HN 0.408 nan 8.290 nan 0.000 0.500 26 F N -1.570 118.119 119.950 -0.435 0.000 3.074 26 F HA -0.201 4.323 4.527 -0.004 0.000 0.287 26 F C 0.656 176.171 175.800 -0.474 0.000 0.932 26 F CA 0.246 57.823 58.000 -0.705 0.000 0.995 26 F CB -2.396 36.236 39.000 -0.613 0.000 0.966 26 F HN 0.411 nan 8.300 nan 0.000 0.721 27 Y N 0.827 121.087 120.300 -0.066 0.000 2.377 27 Y HA 0.464 5.012 4.550 -0.004 0.000 0.330 27 Y C 1.175 177.107 175.900 0.053 0.000 1.108 27 Y CA 0.602 58.719 58.100 0.029 0.000 1.308 27 Y CB 0.524 38.998 38.460 0.025 0.000 1.216 27 Y HN 0.549 nan 8.280 nan 0.000 0.518 28 G N 2.747 111.664 108.800 0.196 0.000 2.760 28 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.246 28 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.246 28 G C -1.149 173.805 174.900 0.090 0.000 1.359 28 G CA -0.716 44.444 45.100 0.101 0.000 0.861 28 G HN 0.779 nan 8.290 nan 0.000 0.541 29 R N -1.080 119.401 120.500 -0.031 0.000 2.673 29 R HA 0.603 4.941 4.340 -0.004 0.000 0.281 29 R C -0.724 175.464 176.300 -0.187 0.000 0.991 29 R CA -0.946 55.131 56.100 -0.039 0.000 0.896 29 R CB 0.899 31.241 30.300 0.070 0.000 1.201 29 R HN 0.389 nan 8.270 nan 0.000 0.457 30 F N 4.105 124.037 119.950 -0.031 0.000 2.467 30 F HA 0.215 4.739 4.527 -0.005 0.000 0.362 30 F C 0.686 176.561 175.800 0.125 0.000 1.090 30 F CA -0.366 57.628 58.000 -0.009 0.000 1.202 30 F CB 0.681 39.581 39.000 -0.168 0.000 1.113 30 F HN 0.212 nan 8.300 nan 0.000 0.541 31 L N 3.848 125.237 121.223 0.277 0.000 2.559 31 L HA 0.133 4.470 4.340 -0.004 0.000 0.274 31 L C 1.240 178.259 176.870 0.249 0.000 1.205 31 L CA 0.689 55.652 54.840 0.206 0.000 0.907 31 L CB -0.227 41.918 42.059 0.142 0.000 1.153 31 L HN 1.049 nan 8.230 nan 0.000 0.490 32 G N 2.278 111.148 108.800 0.116 0.000 2.175 32 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.244 32 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.244 32 G C -0.342 174.386 174.900 -0.287 0.000 0.982 32 G CA -0.410 44.639 45.100 -0.086 0.000 0.641 32 G HN 0.514 nan 8.290 nan 0.000 0.527 33 Y N 0.814 121.148 120.300 0.057 0.000 2.545 33 Y HA 0.633 5.181 4.550 -0.003 0.000 0.348 33 Y C -0.211 175.728 175.900 0.064 0.000 1.002 33 Y CA -0.680 57.451 58.100 0.052 0.000 1.039 33 Y CB 1.997 40.487 38.460 0.050 0.000 1.271 33 Y HN 0.234 nan 8.280 nan 0.000 0.467 34 D N 0.488 121.016 120.400 0.214 0.000 2.552 34 D HA 0.265 4.903 4.640 -0.004 0.000 0.239 34 D C -0.916 175.479 176.300 0.158 0.000 1.139 34 D CA -0.900 53.200 54.000 0.168 0.000 0.914 34 D CB 2.000 42.868 40.800 0.114 0.000 1.461 34 D HN 0.566 nan 8.370 nan 0.000 0.462 35 K N 0.065 120.552 120.400 0.145 0.000 3.078 35 K HA -0.122 4.196 4.320 -0.004 0.000 0.261 35 K C -0.315 176.385 176.600 0.167 0.000 0.947 35 K CA 0.295 56.660 56.287 0.131 0.000 0.702 35 K CB -1.346 31.206 32.500 0.086 0.000 1.318 35 K HN 0.328 nan 8.250 nan 0.000 0.473 36 V N 1.531 121.572 119.914 0.213 0.000 2.540 36 V HA -0.049 4.069 4.120 -0.004 0.000 0.297 36 V C 1.054 177.329 176.094 0.302 0.000 1.024 36 V CA 0.351 62.751 62.300 0.167 0.000 1.105 36 V CB 0.768 32.571 31.823 -0.034 0.000 0.938 36 V HN 0.200 nan 8.190 nan 0.000 0.482 37 K N 4.083 124.603 120.400 0.200 0.000 2.295 37 K HA 0.183 4.500 4.320 -0.004 0.000 0.270 37 K C 1.394 178.144 176.600 0.250 0.000 1.011 37 K CA -0.531 55.893 56.287 0.228 0.000 0.953 37 K CB 0.568 33.143 32.500 0.126 0.000 0.956 37 K HN 0.462 nan 8.250 nan 0.000 0.477 38 R N 2.437 123.096 120.500 0.265 0.000 2.159 38 R HA -0.191 4.147 4.340 -0.004 0.000 0.237 38 R C 1.053 177.400 176.300 0.079 0.000 1.131 38 R CA 2.285 58.471 56.100 0.144 0.000 0.982 38 R CB -0.116 30.224 30.300 0.066 0.000 0.868 38 R HN 0.843 nan 8.270 nan 0.000 0.453 39 D N -0.706 119.736 120.400 0.069 0.000 2.201 39 D HA -0.130 4.507 4.640 -0.004 0.000 0.209 39 D C 1.021 177.325 176.300 0.005 0.000 0.961 39 D CA 0.493 54.511 54.000 0.031 0.000 0.861 39 D CB -0.524 40.293 40.800 0.028 0.000 0.997 39 D HN 0.312 nan 8.370 nan 0.000 0.486 40 E N 0.598 120.802 120.200 0.006 0.000 2.393 40 E HA -0.111 4.236 4.350 -0.004 0.000 0.201 40 E C 2.115 178.644 176.600 -0.120 0.000 1.025 40 E CA 0.125 56.500 56.400 -0.042 0.000 0.856 40 E CB 0.047 29.730 29.700 -0.029 0.000 0.771 40 E HN 0.138 nan 8.360 nan 0.000 0.526 41 V N 1.272 121.129 119.914 -0.095 0.000 2.515 41 V HA -0.201 3.916 4.120 -0.004 0.000 0.250 41 V C 1.945 177.916 176.094 -0.206 0.000 1.058 41 V CA 1.630 63.824 62.300 -0.177 0.000 1.064 41 V CB -0.072 31.739 31.823 -0.019 0.000 0.675 41 V HN 0.164 nan 8.190 nan 0.000 0.461 42 E N 0.576 120.706 120.200 -0.117 0.000 2.274 42 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 42 E C 1.892 178.420 176.600 -0.121 0.000 0.996 42 E CA 0.890 57.233 56.400 -0.095 0.000 0.840 42 E CB -0.160 29.509 29.700 -0.050 0.000 0.772 42 E HN 0.764 nan 8.360 nan 0.000 0.491 43 K N 0.341 120.652 120.400 -0.147 0.000 2.437 43 K HA 0.143 4.461 4.320 -0.004 0.000 0.205 43 K C 0.271 176.739 176.600 -0.221 0.000 1.026 43 K CA -0.147 56.054 56.287 -0.142 0.000 1.153 43 K CB 0.499 32.944 32.500 -0.092 0.000 0.863 43 K HN -0.103 nan 8.250 nan 0.000 0.502 44 I N 2.422 122.765 120.570 -0.377 0.000 2.396 44 I HA 0.162 4.329 4.170 -0.004 0.000 0.292 44 I C -0.418 175.453 176.117 -0.408 0.000 0.999 44 I CA -0.436 60.528 61.300 -0.560 0.000 1.310 44 I CB 1.024 38.353 38.000 -1.118 0.000 1.404 44 I HN 0.166 nan 8.210 nan 0.000 0.496 45 N N 5.801 124.345 118.700 -0.260 0.000 2.791 45 N HA 0.551 5.289 4.740 -0.004 0.000 0.265 45 N C -0.823 174.668 175.510 -0.033 0.000 1.580 45 N CA -0.152 52.828 53.050 -0.116 0.000 0.809 45 N CB 2.086 40.541 38.487 -0.053 0.000 1.178 45 N HN 0.716 nan 8.380 nan 0.000 0.499 46 A N 1.337 124.153 122.820 -0.008 0.000 2.572 46 A HA 0.796 5.114 4.320 -0.004 0.000 0.295 46 A C -2.797 174.928 177.584 0.235 0.000 1.072 46 A CA -1.332 50.786 52.037 0.134 0.000 0.691 46 A CB 1.561 20.692 19.000 0.218 0.000 1.291 46 A HN 0.029 nan 8.150 nan 0.000 0.404 47 P HA 0.399 nan 4.420 nan 0.000 0.270 47 P C -0.860 176.543 177.300 0.171 0.000 1.223 47 P CA -0.184 63.021 63.100 0.176 0.000 0.785 47 P CB 0.432 32.206 31.700 0.124 0.000 0.923 48 L N 2.068 123.313 121.223 0.036 0.000 2.322 48 L HA 0.507 4.845 4.340 -0.004 0.000 0.281 48 L C -0.861 175.970 176.870 -0.066 0.000 1.014 48 L CA -0.368 54.368 54.840 -0.173 0.000 0.815 48 L CB 0.773 42.617 42.059 -0.359 0.000 1.247 48 L HN 0.218 nan 8.230 nan 0.000 0.421 49 I N 5.480 126.021 120.570 -0.048 0.000 2.412 49 I HA 0.386 4.554 4.170 -0.004 0.000 0.296 49 I C -0.815 175.309 176.117 0.013 0.000 0.987 49 I CA -0.587 60.716 61.300 0.005 0.000 1.180 49 I CB 1.665 39.685 38.000 0.034 0.000 1.340 49 I HN 0.449 nan 8.210 nan 0.000 0.455 50 L N 4.848 126.091 121.223 0.033 0.000 2.341 50 L HA 0.552 4.890 4.340 -0.004 0.000 0.278 50 L C 0.639 177.547 176.870 0.063 0.000 1.005 50 L CA -0.596 54.280 54.840 0.060 0.000 0.818 50 L CB 1.754 43.846 42.059 0.056 0.000 1.259 50 L HN 0.666 nan 8.230 nan 0.000 0.418 51 G N 1.240 110.090 108.800 0.084 0.000 2.636 51 G HA2 0.190 4.147 3.960 -0.004 0.000 0.246 51 G HA3 0.190 4.147 3.960 -0.004 0.000 0.246 51 G C 0.706 175.618 174.900 0.020 0.000 1.216 51 G CA -0.456 44.682 45.100 0.063 0.000 0.854 51 G HN 0.604 nan 8.290 nan 0.000 0.572 52 L N 1.120 122.313 121.223 -0.050 0.000 2.012 52 L HA -0.113 4.224 4.340 -0.004 0.000 0.210 52 L C 2.614 179.427 176.870 -0.095 0.000 1.073 52 L CA 1.806 56.590 54.840 -0.094 0.000 0.748 52 L CB -0.916 41.053 42.059 -0.149 0.000 0.891 52 L HN 0.704 nan 8.230 nan 0.000 0.431 53 Y N 0.015 120.296 120.300 -0.031 0.000 2.165 53 Y HA -0.274 4.273 4.550 -0.005 0.000 0.286 53 Y C 2.534 178.260 175.900 -0.290 0.000 1.155 53 Y CA 1.629 59.586 58.100 -0.238 0.000 1.164 53 Y CB -0.366 37.793 38.460 -0.503 0.000 0.978 53 Y HN 0.338 nan 8.280 nan 0.000 0.513 54 E N 0.088 120.258 120.200 -0.050 0.000 2.047 54 E HA -0.208 4.139 4.350 -0.004 0.000 0.191 54 E C 2.477 179.211 176.600 0.223 0.000 0.987 54 E CA 0.898 57.411 56.400 0.188 0.000 0.799 54 E CB -0.315 29.551 29.700 0.278 0.000 0.752 54 E HN 0.485 nan 8.360 nan 0.000 0.449 55 A N 1.545 124.437 122.820 0.120 0.000 1.877 55 A HA -0.173 4.145 4.320 -0.004 0.000 0.216 55 A C 2.210 179.847 177.584 0.088 0.000 1.186 55 A CA 1.112 53.199 52.037 0.083 0.000 0.620 55 A CB -0.623 18.401 19.000 0.040 0.000 0.822 55 A HN 0.221 nan 8.150 nan 0.000 0.443 56 L N -1.478 119.794 121.223 0.080 0.000 2.012 56 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 56 L C 2.283 179.270 176.870 0.194 0.000 1.073 56 L CA 2.566 57.440 54.840 0.057 0.000 0.748 56 L CB -1.097 40.902 42.059 -0.100 0.000 0.891 56 L HN 0.517 nan 8.230 nan 0.000 0.431 57 Y N -0.268 120.189 120.300 0.261 0.000 2.097 57 Y HA -0.272 4.275 4.550 -0.004 0.000 0.282 57 Y C 2.337 178.347 175.900 0.184 0.000 1.152 57 Y CA 2.274 60.602 58.100 0.380 0.000 1.136 57 Y CB -0.403 38.394 38.460 0.560 0.000 0.975 57 Y HN 0.206 nan 8.280 nan 0.000 0.498 58 L N -0.498 120.819 121.223 0.157 0.000 2.083 58 L HA -0.241 4.096 4.340 -0.004 0.000 0.209 58 L C 2.729 179.572 176.870 -0.046 0.000 1.083 58 L CA 1.103 55.917 54.840 -0.045 0.000 0.752 58 L CB -0.944 41.069 42.059 -0.077 0.000 0.899 58 L HN 0.351 nan 8.230 nan 0.000 0.433 59 A N -0.024 122.795 122.820 -0.001 0.000 1.873 59 A HA -0.204 4.113 4.320 -0.004 0.000 0.215 59 A C 2.174 179.742 177.584 -0.026 0.000 1.186 59 A CA 1.519 53.550 52.037 -0.010 0.000 0.616 59 A CB -0.418 18.583 19.000 0.002 0.000 0.823 59 A HN 0.438 nan 8.150 nan 0.000 0.442 60 E N -0.192 119.996 120.200 -0.021 0.000 2.118 60 E HA -0.167 4.180 4.350 -0.004 0.000 0.195 60 E C 1.168 177.715 176.600 -0.089 0.000 0.992 60 E CA 1.017 57.398 56.400 -0.031 0.000 0.804 60 E CB -0.075 29.639 29.700 0.023 0.000 0.741 60 E HN 0.276 nan 8.360 nan 0.000 0.458 61 K N -0.208 120.094 120.400 -0.164 0.000 2.487 61 K HA 0.037 4.355 4.320 -0.004 0.000 0.192 61 K C 0.970 177.516 176.600 -0.090 0.000 1.027 61 K CA 0.620 56.808 56.287 -0.166 0.000 1.054 61 K CB 0.099 32.445 32.500 -0.257 0.000 0.824 61 K HN 0.275 nan 8.250 nan 0.000 0.510 62 G N 2.021 110.781 108.800 -0.066 0.000 2.225 62 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.267 62 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.267 62 G C 0.724 175.602 174.900 -0.038 0.000 1.024 62 G CA 0.682 45.754 45.100 -0.046 0.000 0.784 62 G HN 0.427 nan 8.290 nan 0.000 0.507 63 R N -1.587 118.893 120.500 -0.032 0.000 2.397 63 R HA 0.493 4.830 4.340 -0.004 0.000 0.241 63 R C 0.298 176.653 176.300 0.091 0.000 0.914 63 R CA 0.109 56.215 56.100 0.011 0.000 1.071 63 R CB 0.663 30.951 30.300 -0.019 0.000 1.116 63 R HN 0.401 nan 8.270 nan 0.000 0.524 64 L N 0.527 121.778 121.223 0.046 0.000 2.482 64 L HA 0.393 4.731 4.340 -0.004 0.000 0.263 64 L C -1.733 175.133 176.870 -0.006 0.000 0.957 64 L CA -0.655 54.234 54.840 0.083 0.000 0.836 64 L CB 1.838 43.957 42.059 0.100 0.000 1.324 64 L HN -0.279 nan 8.230 nan 0.000 0.406 65 K N 4.307 124.678 120.400 -0.048 0.000 2.339 65 K HA 0.578 4.896 4.320 -0.004 0.000 0.264 65 K C -1.243 175.304 176.600 -0.089 0.000 0.986 65 K CA -0.563 55.680 56.287 -0.075 0.000 0.866 65 K CB 2.126 34.562 32.500 -0.107 0.000 1.103 65 K HN 0.440 nan 8.250 nan 0.000 0.441 66 V N 4.763 124.636 119.914 -0.068 0.000 2.439 66 V HA 0.380 4.498 4.120 -0.004 0.000 0.282 66 V C 0.071 176.121 176.094 -0.074 0.000 1.039 66 V CA -0.649 61.607 62.300 -0.074 0.000 0.913 66 V CB 1.372 33.174 31.823 -0.036 0.000 0.983 66 V HN 0.594 nan 8.190 nan 0.000 0.460 67 M N 3.926 123.468 119.600 -0.096 0.000 2.227 67 M HA 0.471 4.949 4.480 -0.004 0.000 0.335 67 M C 0.523 176.863 176.300 0.065 0.000 1.053 67 M CA -0.222 55.068 55.300 -0.017 0.000 0.973 67 M CB 1.301 33.895 32.600 -0.010 0.000 1.623 67 M HN 0.723 nan 8.290 nan 0.000 0.434 68 G N 1.255 110.086 108.800 0.052 0.000 2.621 68 G HA2 0.185 4.143 3.960 -0.004 0.000 0.271 68 G HA3 0.185 4.143 3.960 -0.004 0.000 0.271 68 G C 0.533 175.478 174.900 0.075 0.000 1.236 68 G CA -0.202 44.931 45.100 0.055 0.000 0.958 68 G HN 0.887 nan 8.290 nan 0.000 0.512 69 E N -0.752 119.477 120.200 0.049 0.000 2.204 69 E HA -0.134 4.213 4.350 -0.004 0.000 0.194 69 E C 1.655 178.273 176.600 0.030 0.000 0.989 69 E CA 1.396 57.819 56.400 0.039 0.000 0.824 69 E CB 0.055 29.767 29.700 0.020 0.000 0.756 69 E HN 0.596 nan 8.360 nan 0.000 0.477 70 D N -1.506 118.909 120.400 0.026 0.000 2.363 70 D HA 0.028 4.665 4.640 -0.004 0.000 0.226 70 D C 1.290 177.607 176.300 0.027 0.000 1.020 70 D CA 0.785 54.797 54.000 0.020 0.000 0.892 70 D CB 0.105 40.912 40.800 0.012 0.000 0.900 70 D HN 0.267 nan 8.370 nan 0.000 0.531 71 G N -0.186 108.642 108.800 0.046 0.000 2.176 71 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.253 71 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.253 71 G C 0.235 175.161 174.900 0.043 0.000 0.979 71 G CA -0.158 44.977 45.100 0.058 0.000 0.641 71 G HN 0.323 nan 8.290 nan 0.000 0.530 72 R N 1.048 121.565 120.500 0.028 0.000 2.490 72 R HA 0.426 4.763 4.340 -0.004 0.000 0.278 72 R C 0.517 176.821 176.300 0.007 0.000 1.069 72 R CA -0.691 55.417 56.100 0.013 0.000 1.080 72 R CB 0.519 30.822 30.300 0.006 0.000 1.030 72 R HN 0.584 nan 8.270 nan 0.000 0.491 73 E N 1.171 121.368 120.200 -0.005 0.000 2.502 73 E HA -0.008 4.340 4.350 -0.004 0.000 0.261 73 E C -0.770 175.821 176.600 -0.015 0.000 0.974 73 E CA 0.057 56.447 56.400 -0.017 0.000 0.936 73 E CB 0.622 30.308 29.700 -0.023 0.000 0.926 73 E HN 0.184 nan 8.360 nan 0.000 0.459 74 V N 4.499 124.402 119.914 -0.020 0.000 2.333 74 V HA 0.406 4.524 4.120 -0.004 0.000 0.274 74 V C 0.396 176.476 176.094 -0.024 0.000 1.028 74 V CA -0.524 61.763 62.300 -0.021 0.000 0.851 74 V CB 0.816 32.626 31.823 -0.021 0.000 1.000 74 V HN 0.813 nan 8.190 nan 0.000 0.456 75 A N 7.119 129.925 122.820 -0.022 0.000 2.386 75 A HA 0.558 4.875 4.320 -0.004 0.000 0.248 75 A C -1.088 176.484 177.584 -0.020 0.000 1.082 75 A CA -1.139 50.887 52.037 -0.019 0.000 0.789 75 A CB 0.113 19.104 19.000 -0.014 0.000 1.025 75 A HN 0.651 nan 8.150 nan 0.000 0.490 76 P HA -0.244 nan 4.420 nan 0.000 0.217 76 P C 0.845 178.136 177.300 -0.016 0.000 1.158 76 P CA 2.075 65.169 63.100 -0.011 0.000 0.887 76 P CB 0.063 31.767 31.700 0.006 0.000 0.792 77 E N -0.245 119.950 120.200 -0.008 0.000 2.118 77 E HA -0.207 4.140 4.350 -0.004 0.000 0.195 77 E C 1.890 178.471 176.600 -0.033 0.000 0.992 77 E CA 1.363 57.757 56.400 -0.009 0.000 0.804 77 E CB -0.780 28.919 29.700 -0.000 0.000 0.741 77 E HN 0.494 nan 8.360 nan 0.000 0.458 78 E N 0.349 120.526 120.200 -0.038 0.000 2.112 78 E HA -0.049 4.298 4.350 -0.004 0.000 0.190 78 E C 2.043 178.593 176.600 -0.084 0.000 0.979 78 E CA 0.483 56.852 56.400 -0.053 0.000 0.814 78 E CB -0.077 29.599 29.700 -0.040 0.000 0.762 78 E HN 0.203 nan 8.360 nan 0.000 0.460 79 L N 0.845 122.020 121.223 -0.080 0.000 2.046 79 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 79 L C 2.614 179.368 176.870 -0.193 0.000 1.077 79 L CA 1.134 55.907 54.840 -0.112 0.000 0.747 79 L CB -0.515 41.500 42.059 -0.073 0.000 0.896 79 L HN 0.160 nan 8.230 nan 0.000 0.432 80 A N -0.010 122.720 122.820 -0.150 0.000 1.933 80 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 80 A C 2.527 179.924 177.584 -0.312 0.000 1.175 80 A CA 1.694 53.613 52.037 -0.197 0.000 0.628 80 A CB -0.676 18.321 19.000 -0.006 0.000 0.814 80 A HN 0.404 nan 8.150 nan 0.000 0.444 81 A N -0.403 122.305 122.820 -0.185 0.000 1.930 81 A HA -0.001 4.316 4.320 -0.004 0.000 0.217 81 A C 2.128 179.580 177.584 -0.220 0.000 1.175 81 A CA 1.653 53.591 52.037 -0.164 0.000 0.627 81 A CB -0.610 18.335 19.000 -0.091 0.000 0.815 81 A HN 0.768 nan 8.150 nan 0.000 0.443 82 L N 0.196 121.279 121.223 -0.234 0.000 1.989 82 L HA -0.049 4.288 4.340 -0.004 0.000 0.211 82 L C 2.370 179.019 176.870 -0.369 0.000 1.071 82 L CA 2.582 57.280 54.840 -0.237 0.000 0.749 82 L CB -1.137 40.813 42.059 -0.182 0.000 0.890 82 L HN 0.277 nan 8.230 nan 0.000 0.431 83 G N -0.808 107.586 108.800 -0.676 0.000 2.446 83 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.217 83 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.217 83 G C 1.757 176.155 174.900 -0.837 0.000 1.168 83 G CA 0.834 45.268 45.100 -1.109 0.000 0.771 83 G HN 0.402 nan 8.290 nan 0.000 0.551 84 R N 0.670 120.714 120.500 -0.761 0.000 2.105 84 R HA -0.108 4.229 4.340 -0.004 0.000 0.239 84 R C 2.592 178.829 176.300 -0.105 0.000 1.135 84 R CA 1.574 57.544 56.100 -0.217 0.000 0.967 84 R CB -0.241 29.997 30.300 -0.104 0.000 0.861 84 R HN 0.728 nan 8.270 nan 0.000 0.442 85 E N 0.113 120.227 120.200 -0.145 0.000 2.371 85 E HA -0.098 4.249 4.350 -0.004 0.000 0.194 85 E C 1.409 177.976 176.600 -0.055 0.000 1.012 85 E CA 0.467 56.821 56.400 -0.076 0.000 0.860 85 E CB 0.251 29.909 29.700 -0.070 0.000 0.811 85 E HN 0.185 nan 8.360 nan 0.000 0.502 86 R N -0.145 120.309 120.500 -0.076 0.000 2.250 86 R HA 0.333 4.671 4.340 -0.004 0.000 0.194 86 R C 0.516 176.818 176.300 0.003 0.000 0.927 86 R CA 0.246 56.321 56.100 -0.040 0.000 1.052 86 R CB 0.488 30.752 30.300 -0.061 0.000 1.055 86 R HN 0.209 nan 8.270 nan 0.000 0.537 87 M N 1.422 121.040 119.600 0.031 0.000 2.125 87 M HA 0.361 4.839 4.480 -0.004 0.000 0.321 87 M C -0.118 176.282 176.300 0.166 0.000 0.983 87 M CA -0.486 54.885 55.300 0.118 0.000 0.934 87 M CB 2.797 35.520 32.600 0.206 0.000 1.542 87 M HN -0.186 nan 8.290 nan 0.000 0.424 88 R N 2.393 122.973 120.500 0.134 0.000 2.585 88 R HA 0.024 4.361 4.340 -0.004 0.000 0.275 88 R C 0.011 176.420 176.300 0.180 0.000 1.018 88 R CA 1.030 57.214 56.100 0.141 0.000 1.072 88 R CB 0.091 30.462 30.300 0.117 0.000 0.953 88 R HN 0.911 nan 8.270 nan 0.000 0.419 89 N N 1.961 120.779 118.700 0.197 0.000 2.741 89 N HA -0.291 4.446 4.740 -0.004 0.000 0.251 89 N C 0.294 175.924 175.510 0.200 0.000 1.112 89 N CA 0.650 53.826 53.050 0.210 0.000 0.750 89 N CB -1.193 37.454 38.487 0.266 0.000 1.119 89 N HN 0.583 nan 8.380 nan 0.000 0.561 90 F N 1.630 121.665 119.950 0.140 0.000 2.087 90 F HA -0.301 4.223 4.527 -0.005 0.000 0.299 90 F C 2.136 178.087 175.800 0.253 0.000 1.100 90 F CA 2.153 60.289 58.000 0.227 0.000 1.226 90 F CB -0.020 39.074 39.000 0.157 0.000 0.983 90 F HN 0.139 nan 8.300 nan 0.000 0.479 91 D N -0.058 120.561 120.400 0.365 0.000 2.117 91 D HA -0.181 4.456 4.640 -0.004 0.000 0.197 91 D C 2.220 178.624 176.300 0.173 0.000 0.987 91 D CA 1.460 55.635 54.000 0.292 0.000 0.829 91 D CB -0.478 40.487 40.800 0.274 0.000 0.961 91 D HN 0.504 nan 8.370 nan 0.000 0.460 92 E N 0.281 120.567 120.200 0.144 0.000 2.051 92 E HA -0.118 4.230 4.350 -0.004 0.000 0.192 92 E C 2.409 179.004 176.600 -0.008 0.000 0.991 92 E CA 0.481 56.955 56.400 0.122 0.000 0.799 92 E CB -0.021 29.825 29.700 0.243 0.000 0.748 92 E HN 0.265 nan 8.360 nan 0.000 0.449 93 I N 0.198 120.653 120.570 -0.192 0.000 2.286 93 I HA -0.270 3.898 4.170 -0.004 0.000 0.248 93 I C 2.350 178.275 176.117 -0.320 0.000 1.115 93 I CA 0.853 61.911 61.300 -0.402 0.000 1.392 93 I CB -0.247 37.403 38.000 -0.583 0.000 1.065 93 I HN 0.183 nan 8.210 nan 0.000 0.418 94 Y N 1.893 121.929 120.300 -0.440 0.000 2.224 94 Y HA -0.269 4.278 4.550 -0.005 0.000 0.289 94 Y C 2.513 178.410 175.900 -0.005 0.000 1.146 94 Y CA 1.625 59.550 58.100 -0.291 0.000 1.182 94 Y CB -0.264 38.068 38.460 -0.213 0.000 0.983 94 Y HN -0.013 nan 8.280 nan 0.000 0.524 95 K N 0.194 120.566 120.400 -0.046 0.000 2.063 95 K HA -0.202 4.115 4.320 -0.004 0.000 0.208 95 K C 1.955 178.526 176.600 -0.047 0.000 1.048 95 K CA 2.184 58.440 56.287 -0.051 0.000 0.928 95 K CB -0.392 32.132 32.500 0.040 0.000 0.713 95 K HN 0.430 nan 8.250 nan 0.000 0.442 96 I N -0.152 120.415 120.570 -0.006 0.000 2.252 96 I HA -0.273 3.895 4.170 -0.004 0.000 0.245 96 I C 2.192 178.388 176.117 0.132 0.000 1.102 96 I CA 1.115 62.457 61.300 0.070 0.000 1.385 96 I CB -0.357 37.742 38.000 0.164 0.000 1.064 96 I HN 0.231 nan 8.210 nan 0.000 0.414 97 Y N 1.894 122.130 120.300 -0.107 0.000 2.128 97 Y HA -0.340 4.207 4.550 -0.004 0.000 0.284 97 Y C 2.621 178.340 175.900 -0.302 0.000 1.154 97 Y CA 1.976 59.873 58.100 -0.339 0.000 1.149 97 Y CB -0.147 38.046 38.460 -0.445 0.000 0.976 97 Y HN -0.032 nan 8.280 nan 0.000 0.505 98 K N -1.135 119.119 120.400 -0.244 0.000 2.097 98 K HA -0.250 4.067 4.320 -0.004 0.000 0.205 98 K C 2.107 178.633 176.600 -0.124 0.000 1.050 98 K CA 1.459 57.614 56.287 -0.221 0.000 0.938 98 K CB -0.594 31.767 32.500 -0.232 0.000 0.718 98 K HN 0.476 nan 8.250 nan 0.000 0.442 99 Y N 0.267 120.442 120.300 -0.208 0.000 2.097 99 Y HA -0.280 4.267 4.550 -0.004 0.000 0.282 99 Y C 1.673 177.425 175.900 -0.246 0.000 1.152 99 Y CA 2.032 59.992 58.100 -0.233 0.000 1.136 99 Y CB -0.323 37.942 38.460 -0.324 0.000 0.975 99 Y HN 0.020 nan 8.280 nan 0.000 0.498 100 F N -0.468 119.432 119.950 -0.083 0.000 2.113 100 F HA -0.186 4.338 4.527 -0.004 0.000 0.297 100 F C 2.533 178.212 175.800 -0.201 0.000 1.103 100 F CA 1.152 59.061 58.000 -0.152 0.000 1.248 100 F CB -0.293 38.550 39.000 -0.261 0.000 0.999 100 F HN -0.127 nan 8.300 nan 0.000 0.475 101 R N 0.611 120.956 120.500 -0.258 0.000 2.073 101 R HA -0.138 4.200 4.340 -0.004 0.000 0.234 101 R C 1.685 177.923 176.300 -0.105 0.000 1.134 101 R CA 1.440 57.314 56.100 -0.377 0.000 0.952 101 R CB -1.047 28.656 30.300 -0.995 0.000 0.850 101 R HN 0.250 nan 8.270 nan 0.000 0.433 102 D N 0.650 121.025 120.400 -0.043 0.000 2.221 102 D HA -0.138 4.499 4.640 -0.004 0.000 0.204 102 D C 1.642 177.921 176.300 -0.035 0.000 0.982 102 D CA 0.889 54.914 54.000 0.040 0.000 0.857 102 D CB -0.011 40.793 40.800 0.007 0.000 0.934 102 D HN 0.202 nan 8.370 nan 0.000 0.475 103 L N -0.977 120.203 121.223 -0.071 0.000 2.591 103 L HA 0.200 4.538 4.340 -0.004 0.000 0.228 103 L C 1.466 178.284 176.870 -0.087 0.000 1.133 103 L CA 0.330 55.143 54.840 -0.044 0.000 0.880 103 L CB 0.214 42.277 42.059 0.008 0.000 1.033 103 L HN 0.116 nan 8.230 nan 0.000 0.450 104 G N -1.511 107.237 108.800 -0.086 0.000 2.159 104 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.227 104 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.227 104 G C -0.076 174.657 174.900 -0.279 0.000 0.986 104 G CA -0.565 44.426 45.100 -0.181 0.000 0.651 104 G HN 0.215 nan 8.290 nan 0.000 0.523 105 Y N -0.139 120.111 120.300 -0.083 0.000 2.301 105 Y HA 0.505 5.053 4.550 -0.004 0.000 0.325 105 Y C 1.014 176.793 175.900 -0.201 0.000 1.203 105 Y CA -0.734 57.303 58.100 -0.104 0.000 1.255 105 Y CB 1.575 40.010 38.460 -0.042 0.000 1.232 105 Y HN 0.026 nan 8.280 nan 0.000 0.501 106 V N 4.606 124.496 119.914 -0.039 0.000 2.427 106 V HA 0.160 4.277 4.120 -0.004 0.000 0.268 106 V C -0.310 175.701 176.094 -0.139 0.000 1.046 106 V CA -0.539 61.679 62.300 -0.137 0.000 0.970 106 V CB 0.354 32.095 31.823 -0.137 0.000 1.001 106 V HN 0.472 nan 8.190 nan 0.000 0.476 107 V N 6.719 126.466 119.914 -0.279 0.000 2.357 107 V HA 0.545 4.662 4.120 -0.004 0.000 0.284 107 V C 0.133 176.162 176.094 -0.108 0.000 1.018 107 V CA -0.755 61.327 62.300 -0.364 0.000 0.841 107 V CB 1.472 32.811 31.823 -0.807 0.000 0.991 107 V HN 0.744 nan 8.190 nan 0.000 0.437 108 K N 1.779 122.201 120.400 0.036 0.000 2.350 108 K HA 0.524 4.841 4.320 -0.004 0.000 0.241 108 K C 0.055 176.841 176.600 0.309 0.000 0.994 108 K CA -0.705 55.698 56.287 0.193 0.000 0.839 108 K CB 2.125 34.775 32.500 0.250 0.000 1.244 108 K HN 0.613 nan 8.250 nan 0.000 0.443 109 S N -0.137 115.749 115.700 0.310 0.000 2.599 109 S HA -0.022 4.446 4.470 -0.004 0.000 0.303 109 S C 1.120 175.913 174.600 0.322 0.000 1.267 109 S CA 0.671 59.061 58.200 0.316 0.000 1.055 109 S CB 0.009 63.344 63.200 0.226 0.000 0.790 109 S HN 0.679 nan 8.310 nan 0.000 0.500 110 G N 3.752 112.714 108.800 0.270 0.000 3.088 110 G HA2 0.077 4.035 3.960 -0.004 0.000 0.217 110 G HA3 0.077 4.035 3.960 -0.004 0.000 0.217 110 G C 1.048 176.084 174.900 0.226 0.000 1.159 110 G CA 0.278 45.533 45.100 0.259 0.000 0.760 110 G HN 0.697 nan 8.290 nan 0.000 0.550 111 L N 2.019 123.330 121.223 0.146 0.000 2.013 111 L HA -0.135 4.202 4.340 -0.004 0.000 0.212 111 L C 2.919 179.804 176.870 0.024 0.000 1.073 111 L CA 2.684 57.569 54.840 0.075 0.000 0.753 111 L CB -0.364 41.731 42.059 0.060 0.000 0.890 111 L HN 0.400 nan 8.230 nan 0.000 0.432 112 K N -1.823 118.553 120.400 -0.042 0.000 2.280 112 K HA -0.194 4.123 4.320 -0.004 0.000 0.202 112 K C 1.653 178.044 176.600 -0.348 0.000 1.047 112 K CA 1.947 58.095 56.287 -0.233 0.000 0.942 112 K CB -0.659 31.619 32.500 -0.369 0.000 0.739 112 K HN 0.388 nan 8.250 nan 0.000 0.457 113 F N 0.810 120.760 119.950 0.001 0.000 2.749 113 F HA 0.285 4.811 4.527 -0.002 0.000 0.300 113 F C 1.368 177.155 175.800 -0.020 0.000 1.103 113 F CA 0.366 58.354 58.000 -0.019 0.000 1.342 113 F CB 0.642 39.597 39.000 -0.075 0.000 1.098 113 F HN 0.283 nan 8.300 nan 0.000 0.586 114 G N 0.859 109.721 108.800 0.102 0.000 2.176 114 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.252 114 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.252 114 G C 0.038 174.957 174.900 0.032 0.000 1.024 114 G CA 0.059 45.186 45.100 0.045 0.000 0.755 114 G HN 0.722 nan 8.290 nan 0.000 0.507 115 A N -1.831 121.028 122.820 0.065 0.000 2.483 115 A HA 0.907 5.224 4.320 -0.004 0.000 0.286 115 A C 0.993 178.564 177.584 -0.021 0.000 1.207 115 A CA 0.245 52.294 52.037 0.021 0.000 0.764 115 A CB 0.684 19.697 19.000 0.021 0.000 1.341 115 A HN 1.146 nan 8.150 nan 0.000 0.428 116 L N -0.222 120.942 121.223 -0.099 0.000 1.993 116 L HA 0.331 4.668 4.340 -0.004 0.000 0.206 116 L C 0.084 176.693 176.870 -0.434 0.000 1.074 116 L CA 1.935 56.564 54.840 -0.351 0.000 0.746 116 L CB -0.424 41.344 42.059 -0.484 0.000 0.896 116 L HN 0.609 nan 8.230 nan 0.000 0.435 117 F N -1.488 118.445 119.950 -0.029 0.000 2.603 117 F HA 0.449 4.974 4.527 -0.004 0.000 0.317 117 F C 0.003 175.700 175.800 -0.171 0.000 1.066 117 F CA -0.946 57.009 58.000 -0.076 0.000 0.941 117 F CB 1.722 40.627 39.000 -0.160 0.000 1.291 117 F HN -0.153 nan 8.300 nan 0.000 0.472 118 S N 0.913 116.641 115.700 0.046 0.000 2.454 118 S HA 0.812 5.280 4.470 -0.004 0.000 0.306 118 S C -1.176 173.205 174.600 -0.364 0.000 1.100 118 S CA -0.712 57.314 58.200 -0.290 0.000 1.087 118 S CB 1.596 64.597 63.200 -0.331 0.000 1.019 118 S HN 0.355 nan 8.310 nan 0.000 0.480 119 V N 3.689 123.219 119.914 -0.639 0.000 2.487 119 V HA 0.497 4.615 4.120 -0.004 0.000 0.298 119 V C -1.387 174.310 176.094 -0.661 0.000 1.028 119 V CA -0.637 61.309 62.300 -0.591 0.000 0.860 119 V CB 0.748 32.094 31.823 -0.795 0.000 0.991 119 V HN 0.947 nan 8.190 nan 0.000 0.427 120 Y N 1.679 121.874 120.300 -0.175 0.000 2.549 120 Y HA 0.448 4.995 4.550 -0.005 0.000 0.339 120 Y C 1.267 177.159 175.900 -0.013 0.000 1.053 120 Y CA -0.903 57.128 58.100 -0.115 0.000 1.105 120 Y CB 1.952 40.300 38.460 -0.187 0.000 1.258 120 Y HN 0.637 nan 8.280 nan 0.000 0.478 121 E N 0.557 120.845 120.200 0.146 0.000 2.127 121 E HA -0.005 4.343 4.350 -0.004 0.000 0.191 121 E C 0.639 177.214 176.600 -0.041 0.000 0.964 121 E CA 0.822 57.254 56.400 0.054 0.000 0.832 121 E CB 0.176 29.912 29.700 0.060 0.000 0.790 121 E HN 0.538 nan 8.360 nan 0.000 0.465 122 K N -0.143 120.228 120.400 -0.049 0.000 2.373 122 K HA 0.208 4.525 4.320 -0.004 0.000 0.200 122 K C 0.221 176.556 176.600 -0.440 0.000 1.054 122 K CA 0.378 56.583 56.287 -0.137 0.000 1.065 122 K CB 1.821 34.293 32.500 -0.046 0.000 0.886 122 K HN 0.214 nan 8.250 nan 0.000 0.546 123 G N 1.664 110.214 108.800 -0.418 0.000 2.660 123 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.247 123 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.247 123 G C -3.112 171.317 174.900 -0.786 0.000 1.328 123 G CA -1.144 43.420 45.100 -0.895 0.000 0.884 123 G HN -0.079 nan 8.290 nan 0.000 0.531 124 P HA 0.594 nan 4.420 nan 0.000 0.298 124 P C -0.159 177.037 177.300 -0.174 0.000 1.314 124 P CA 0.179 63.019 63.100 -0.435 0.000 0.854 124 P CB 1.841 33.295 31.700 -0.410 0.000 1.019 125 G N 2.634 111.432 108.800 -0.003 0.000 2.704 125 G HA2 0.624 4.581 3.960 -0.004 0.000 0.279 125 G HA3 0.624 4.581 3.960 -0.004 0.000 0.279 125 G C -0.470 174.442 174.900 0.020 0.000 1.510 125 G CA -0.481 44.611 45.100 -0.013 0.000 1.144 125 G HN 0.452 nan 8.290 nan 0.000 0.564 126 I N -0.809 119.761 120.570 0.001 0.000 3.130 126 I HA 0.699 4.866 4.170 -0.004 0.000 0.165 126 I C -1.059 175.055 176.117 -0.005 0.000 0.439 126 I CA -0.881 60.412 61.300 -0.012 0.000 2.970 126 I CB 1.490 39.517 38.000 0.045 0.000 1.389 126 I HN 0.214 nan 8.210 nan 0.000 0.497 127 D N -0.188 120.259 120.400 0.078 0.000 2.349 127 D HA 0.297 4.934 4.640 -0.004 0.000 0.224 127 D C -1.055 175.430 176.300 0.309 0.000 1.323 127 D CA -0.023 54.063 54.000 0.143 0.000 0.917 127 D CB 0.629 41.459 40.800 0.049 0.000 1.524 127 D HN 0.939 nan 8.370 nan 0.000 0.505 128 H N 0.277 119.391 119.070 0.073 0.000 5.294 128 H HA 0.536 5.090 4.556 -0.005 0.000 0.085 128 H C 0.369 175.797 175.328 0.167 0.000 1.312 128 H CA -0.162 55.958 56.048 0.121 0.000 0.457 128 H CB 0.014 29.845 29.762 0.115 0.000 1.617 128 H HN 0.170 nan 8.280 nan 0.000 0.090 129 A N 2.535 125.259 122.820 -0.159 0.000 1.978 129 A HA -0.112 4.205 4.320 -0.004 0.000 0.260 129 A C -2.275 175.186 177.584 -0.204 0.000 1.340 129 A CA 0.362 52.268 52.037 -0.219 0.000 0.740 129 A CB -1.861 16.989 19.000 -0.249 0.000 1.189 129 A HN 0.548 nan 8.150 nan 0.000 0.299 130 P HA 0.447 nan 4.420 nan 0.000 0.274 130 P C -0.141 176.814 177.300 -0.575 0.000 1.231 130 P CA -0.517 62.108 63.100 -0.792 0.000 0.790 130 P CB 0.726 31.812 31.700 -1.025 0.000 0.951 131 M N 3.023 122.292 119.600 -0.553 0.000 2.146 131 M HA 0.144 4.622 4.480 -0.004 0.000 0.352 131 M C -0.923 175.128 176.300 -0.415 0.000 1.343 131 M CA -0.584 54.492 55.300 -0.374 0.000 1.115 131 M CB -0.085 32.343 32.600 -0.286 0.000 1.657 131 M HN 0.040 nan 8.290 nan 0.000 0.471 132 V N 6.657 126.393 119.914 -0.298 0.000 2.455 132 V HA 0.309 4.427 4.120 -0.004 0.000 0.273 132 V C -0.348 175.723 176.094 -0.039 0.000 1.045 132 V CA -0.556 61.596 62.300 -0.246 0.000 0.976 132 V CB 0.711 32.430 31.823 -0.173 0.000 0.993 132 V HN 0.607 nan 8.190 nan 0.000 0.475 133 V N 6.334 126.223 119.914 -0.042 0.000 2.357 133 V HA 0.414 4.532 4.120 -0.004 0.000 0.284 133 V C -0.048 176.113 176.094 0.112 0.000 1.018 133 V CA -0.517 61.830 62.300 0.078 0.000 0.841 133 V CB 1.800 33.651 31.823 0.047 0.000 0.991 133 V HN 0.606 nan 8.190 nan 0.000 0.437 134 V N 5.332 125.379 119.914 0.222 0.000 2.532 134 V HA 0.450 4.568 4.120 -0.004 0.000 0.295 134 V C -0.396 175.843 176.094 0.241 0.000 1.041 134 V CA -0.628 61.781 62.300 0.183 0.000 0.926 134 V CB 1.770 33.697 31.823 0.173 0.000 0.992 134 V HN 0.687 nan 8.190 nan 0.000 0.457 135 F N 5.273 125.229 119.950 0.010 0.000 2.404 135 F HA 0.611 5.135 4.527 -0.005 0.000 0.345 135 F C -0.434 175.380 175.800 0.023 0.000 1.110 135 F CA -1.211 56.790 58.000 0.002 0.000 1.130 135 F CB 1.319 40.286 39.000 -0.055 0.000 1.129 135 F HN 0.344 nan 8.300 nan 0.000 0.500 136 L N 7.426 128.390 121.223 -0.431 0.000 2.264 136 L HA 0.300 4.637 4.340 -0.004 0.000 0.287 136 L C -0.006 176.283 176.870 -0.970 0.000 1.039 136 L CA -0.253 54.282 54.840 -0.508 0.000 0.829 136 L CB 0.163 42.097 42.059 -0.209 0.000 1.211 136 L HN 0.675 nan 8.230 nan 0.000 0.427 137 E N 5.589 125.254 120.200 -0.892 0.000 2.391 137 E HA 0.287 4.634 4.350 -0.004 0.000 0.255 137 E C -2.514 173.911 176.600 -0.291 0.000 1.187 137 E CA -1.881 54.098 56.400 -0.701 0.000 0.941 137 E CB -0.305 29.242 29.700 -0.255 0.000 1.010 137 E HN 0.333 nan 8.360 nan 0.000 0.458 138 P HA -0.029 nan 4.420 nan 0.000 0.265 138 P C -0.716 176.558 177.300 -0.045 0.000 1.187 138 P CA 0.697 63.768 63.100 -0.048 0.000 0.766 138 P CB 0.190 31.902 31.700 0.021 0.000 0.820 139 D N -1.356 119.023 120.400 -0.036 0.000 3.041 139 D HA -0.182 4.456 4.640 -0.004 0.000 0.220 139 D C 0.069 176.350 176.300 -0.031 0.000 1.157 139 D CA 1.348 55.334 54.000 -0.023 0.000 0.876 139 D CB -1.067 39.728 40.800 -0.008 0.000 1.107 139 D HN 0.305 nan 8.370 nan 0.000 0.422 140 K N 0.422 120.791 120.400 -0.052 0.000 2.316 140 K HA 0.673 4.991 4.320 -0.004 0.000 0.251 140 K C 0.438 177.010 176.600 -0.046 0.000 0.934 140 K CA -0.235 56.020 56.287 -0.053 0.000 0.802 140 K CB 1.966 34.417 32.500 -0.080 0.000 1.171 140 K HN -0.019 nan 8.250 nan 0.000 0.426 141 G N 2.518 111.300 108.800 -0.031 0.000 2.583 141 G HA2 0.551 4.508 3.960 -0.004 0.000 0.280 141 G HA3 0.551 4.508 3.960 -0.004 0.000 0.280 141 G C -1.006 173.887 174.900 -0.012 0.000 1.376 141 G CA -0.631 44.459 45.100 -0.017 0.000 1.043 141 G HN 0.655 nan 8.290 nan 0.000 0.538 142 I N -0.476 120.098 120.570 0.006 0.000 2.647 142 I HA 0.594 4.762 4.170 -0.004 0.000 0.295 142 I C -0.173 175.954 176.117 0.017 0.000 1.078 142 I CA -0.672 60.638 61.300 0.017 0.000 1.048 142 I CB 2.222 40.256 38.000 0.056 0.000 1.239 142 I HN 0.683 nan 8.210 nan 0.000 0.421 143 S N 4.838 120.541 115.700 0.005 0.000 2.671 143 S HA 0.695 5.163 4.470 -0.004 0.000 0.299 143 S C 0.798 175.401 174.600 0.005 0.000 1.116 143 S CA -0.146 58.057 58.200 0.004 0.000 0.912 143 S CB 1.553 64.746 63.200 -0.011 0.000 1.130 143 S HN 0.872 nan 8.310 nan 0.000 0.501 144 A N 1.216 124.042 122.820 0.010 0.000 1.917 144 A HA -0.047 4.270 4.320 -0.004 0.000 0.219 144 A C 2.048 179.620 177.584 -0.020 0.000 1.182 144 A CA 2.504 54.548 52.037 0.012 0.000 0.633 144 A CB -1.950 17.059 19.000 0.015 0.000 0.819 144 A HN 0.904 nan 8.150 nan 0.000 0.448 145 T N 0.140 114.672 114.554 -0.037 0.000 2.867 145 T HA -0.107 4.241 4.350 -0.004 0.000 0.268 145 T C 1.386 176.020 174.700 -0.110 0.000 1.057 145 T CA 1.351 63.411 62.100 -0.067 0.000 1.136 145 T CB -0.389 68.443 68.868 -0.060 0.000 0.874 145 T HN 0.487 nan 8.240 nan 0.000 0.466 146 D N 1.021 121.358 120.400 -0.106 0.000 2.178 146 D HA -0.014 4.624 4.640 -0.004 0.000 0.201 146 D C 1.974 178.116 176.300 -0.263 0.000 0.980 146 D CA 0.808 54.706 54.000 -0.169 0.000 0.842 146 D CB -0.205 40.532 40.800 -0.105 0.000 0.948 146 D HN 0.405 nan 8.370 nan 0.000 0.472 147 I N 0.926 121.418 120.570 -0.130 0.000 2.277 147 I HA -0.194 3.974 4.170 -0.004 0.000 0.243 147 I C 2.621 178.681 176.117 -0.095 0.000 1.094 147 I CA 1.343 62.618 61.300 -0.042 0.000 1.393 147 I CB -0.509 37.525 38.000 0.058 0.000 1.078 147 I HN 0.031 nan 8.210 nan 0.000 0.417 148 T N -0.702 113.793 114.554 -0.098 0.000 2.759 148 T HA -0.257 4.090 4.350 -0.004 0.000 0.269 148 T C 2.009 176.568 174.700 -0.235 0.000 1.042 148 T CA 1.298 63.316 62.100 -0.136 0.000 1.140 148 T CB -0.476 68.325 68.868 -0.111 0.000 0.864 148 T HN 0.252 nan 8.240 nan 0.000 0.455 149 R N 1.247 121.578 120.500 -0.282 0.000 2.083 149 R HA -0.024 4.313 4.340 -0.004 0.000 0.237 149 R C 2.846 178.836 176.300 -0.516 0.000 1.137 149 R CA 1.826 57.727 56.100 -0.332 0.000 0.951 149 R CB -1.080 29.037 30.300 -0.305 0.000 0.851 149 R HN 0.537 nan 8.270 nan 0.000 0.434 150 G N -0.828 107.406 108.800 -0.943 0.000 2.442 150 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.219 150 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.219 150 G C 1.466 175.804 174.900 -0.938 0.000 1.141 150 G CA 0.760 44.897 45.100 -1.606 0.000 0.763 150 G HN 0.530 nan 8.290 nan 0.000 0.554 151 G N 0.602 109.091 108.800 -0.518 0.000 2.442 151 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.219 151 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.219 151 G C 1.863 176.691 174.900 -0.119 0.000 1.141 151 G CA 1.204 46.249 45.100 -0.091 0.000 0.763 151 G HN 0.487 nan 8.290 nan 0.000 0.554 152 R N 0.402 120.791 120.500 -0.185 0.000 2.115 152 R HA 0.184 4.521 4.340 -0.004 0.000 0.226 152 R C 2.366 178.625 176.300 -0.069 0.000 1.100 152 R CA 0.802 56.824 56.100 -0.130 0.000 0.980 152 R CB -0.595 29.620 30.300 -0.142 0.000 0.875 152 R HN 0.398 nan 8.270 nan 0.000 0.445 153 L N 0.045 121.206 121.223 -0.105 0.000 2.291 153 L HA 0.071 4.408 4.340 -0.004 0.000 0.214 153 L C 1.156 178.106 176.870 0.135 0.000 1.120 153 L CA 0.352 55.193 54.840 0.001 0.000 0.799 153 L CB -0.508 41.502 42.059 -0.082 0.000 0.925 153 L HN 0.100 nan 8.230 nan 0.000 0.446 154 S N -0.696 115.058 115.700 0.091 0.000 2.568 154 S HA -0.021 4.446 4.470 -0.004 0.000 0.282 154 S C 0.961 175.731 174.600 0.283 0.000 1.338 154 S CA -0.216 58.082 58.200 0.163 0.000 1.045 154 S CB 0.259 63.555 63.200 0.161 0.000 0.873 154 S HN 0.313 nan 8.310 nan 0.000 0.516 155 H N 1.864 120.965 119.070 0.053 0.000 2.529 155 H HA 0.195 4.748 4.556 -0.005 0.000 0.277 155 H C 0.479 175.830 175.328 0.038 0.000 1.004 155 H CA -0.239 55.846 56.048 0.062 0.000 1.167 155 H CB 0.429 30.250 29.762 0.097 0.000 1.445 155 H HN 0.442 nan 8.280 nan 0.000 0.554 156 S N 1.095 116.883 115.700 0.147 0.000 2.554 156 S HA 0.084 4.552 4.470 -0.004 0.000 0.278 156 S C 1.774 176.444 174.600 0.118 0.000 1.242 156 S CA -0.607 57.656 58.200 0.106 0.000 1.051 156 S CB 1.238 64.494 63.200 0.094 0.000 0.986 156 S HN 0.261 nan 8.310 nan 0.000 0.502 157 V N 3.979 123.959 119.914 0.111 0.000 2.688 157 V HA -0.031 4.086 4.120 -0.004 0.000 0.256 157 V C 1.753 177.988 176.094 0.235 0.000 1.084 157 V CA 1.452 63.843 62.300 0.150 0.000 1.103 157 V CB -0.907 30.990 31.823 0.124 0.000 0.688 157 V HN 0.840 nan 8.190 nan 0.000 0.480 158 R N 0.223 120.839 120.500 0.194 0.000 2.310 158 R HA 0.255 4.593 4.340 -0.004 0.000 0.202 158 R C 0.704 177.189 176.300 0.308 0.000 0.933 158 R CA 0.046 56.290 56.100 0.240 0.000 1.054 158 R CB -0.149 30.230 30.300 0.132 0.000 0.985 158 R HN 0.519 nan 8.270 nan 0.000 0.489 159 K N 0.721 121.274 120.400 0.255 0.000 3.069 159 K HA -0.149 4.168 4.320 -0.004 0.000 0.267 159 K C -0.425 176.360 176.600 0.309 0.000 1.082 159 K CA 1.100 57.531 56.287 0.239 0.000 0.782 159 K CB -1.954 30.663 32.500 0.194 0.000 1.230 159 K HN 0.417 nan 8.250 nan 0.000 0.488 160 T N -0.313 114.385 114.554 0.240 0.000 2.884 160 T HA 0.448 4.796 4.350 -0.004 0.000 0.298 160 T C 0.199 175.072 174.700 0.288 0.000 0.998 160 T CA -0.498 61.727 62.100 0.208 0.000 1.124 160 T CB 0.851 69.777 68.868 0.098 0.000 0.931 160 T HN 0.425 nan 8.240 nan 0.000 0.531 161 W N 0.154 121.500 121.300 0.077 0.000 3.074 161 W HA 0.558 5.217 4.660 -0.001 0.000 0.332 161 W C -1.972 174.618 176.519 0.118 0.000 1.253 161 W CA -1.108 56.263 57.345 0.044 0.000 1.180 161 W CB 0.766 30.229 29.460 0.005 0.000 1.445 161 W HN 0.573 nan 8.180 nan 0.000 0.573 162 T N 2.940 117.600 114.554 0.176 0.000 2.807 162 T HA 0.459 4.807 4.350 -0.004 0.000 0.279 162 T C -0.901 173.916 174.700 0.195 0.000 0.993 162 T CA -0.495 61.629 62.100 0.040 0.000 0.970 162 T CB 1.796 70.706 68.868 0.069 0.000 0.950 162 T HN 0.359 nan 8.240 nan 0.000 0.441 163 L N 3.538 124.810 121.223 0.082 0.000 2.295 163 L HA 0.814 5.151 4.340 -0.004 0.000 0.285 163 L C -0.377 176.579 176.870 0.143 0.000 1.035 163 L CA -0.365 54.614 54.840 0.231 0.000 0.806 163 L CB 0.649 42.858 42.059 0.250 0.000 1.214 163 L HN 0.765 nan 8.230 nan 0.000 0.426 164 A N 3.342 126.269 122.820 0.178 0.000 2.342 164 A HA 0.828 5.146 4.320 -0.004 0.000 0.323 164 A C -0.443 177.222 177.584 0.135 0.000 1.125 164 A CA -0.365 51.752 52.037 0.134 0.000 0.785 164 A CB 1.514 20.646 19.000 0.221 0.000 1.221 164 A HN 0.694 nan 8.150 nan 0.000 0.463 165 T N 0.353 114.934 114.554 0.046 0.000 2.821 165 T HA 0.549 4.896 4.350 -0.004 0.000 0.306 165 T C -1.644 173.063 174.700 0.013 0.000 1.313 165 T CA -0.249 61.868 62.100 0.028 0.000 1.012 165 T CB 1.407 70.242 68.868 -0.054 0.000 1.298 165 T HN 0.742 nan 8.240 nan 0.000 0.502 166 V N 3.824 123.764 119.914 0.043 0.000 2.384 166 V HA 0.470 4.587 4.120 -0.004 0.000 0.287 166 V C 0.149 176.245 176.094 0.003 0.000 1.020 166 V CA -0.885 61.427 62.300 0.020 0.000 0.850 166 V CB 1.494 33.358 31.823 0.068 0.000 0.987 166 V HN 0.741 nan 8.190 nan 0.000 0.436 167 L N 5.237 126.451 121.223 -0.015 0.000 2.418 167 L HA 0.245 4.583 4.340 -0.004 0.000 0.274 167 L C 1.887 178.759 176.870 0.002 0.000 1.135 167 L CA 0.210 55.042 54.840 -0.014 0.000 0.870 167 L CB 0.442 42.488 42.059 -0.022 0.000 1.154 167 L HN 0.769 nan 8.230 nan 0.000 0.462 168 R N 2.633 123.134 120.500 0.003 0.000 2.133 168 R HA -0.279 4.059 4.340 -0.004 0.000 0.245 168 R C 1.729 178.037 176.300 0.014 0.000 1.137 168 R CA 2.704 58.811 56.100 0.012 0.000 0.947 168 R CB 0.142 30.446 30.300 0.007 0.000 0.865 168 R HN 0.718 nan 8.270 nan 0.000 0.437 169 Q N -1.093 118.711 119.800 0.007 0.000 2.187 169 Q HA -0.033 4.305 4.340 -0.004 0.000 0.199 169 Q C 1.908 177.914 176.000 0.010 0.000 0.957 169 Q CA 1.767 57.575 55.803 0.008 0.000 0.857 169 Q CB -0.044 28.696 28.738 0.004 0.000 0.929 169 Q HN 0.559 nan 8.270 nan 0.000 0.453 170 T N -4.289 110.270 114.554 0.007 0.000 2.990 170 T HA 0.389 4.736 4.350 -0.004 0.000 0.249 170 T C 1.551 176.259 174.700 0.013 0.000 1.039 170 T CA 0.452 62.556 62.100 0.008 0.000 1.036 170 T CB 0.294 69.163 68.868 0.001 0.000 0.994 170 T HN 0.425 nan 8.240 nan 0.000 0.489 171 G N 1.514 110.323 108.800 0.015 0.000 2.184 171 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.264 171 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.264 171 G C -0.146 174.759 174.900 0.009 0.000 0.975 171 G CA 0.378 45.491 45.100 0.022 0.000 0.642 171 G HN 0.870 nan 8.290 nan 0.000 0.536 172 E N 0.636 120.831 120.200 -0.008 0.000 2.366 172 E HA 0.339 4.687 4.350 -0.004 0.000 0.266 172 E C 0.666 177.220 176.600 -0.077 0.000 1.015 172 E CA -0.456 55.926 56.400 -0.030 0.000 0.906 172 E CB 0.591 30.270 29.700 -0.034 0.000 0.979 172 E HN 0.145 nan 8.360 nan 0.000 0.443 173 V N 5.380 125.208 119.914 -0.144 0.000 2.529 173 V HA 0.016 4.133 4.120 -0.004 0.000 0.292 173 V C 0.138 176.015 176.094 -0.361 0.000 1.028 173 V CA -0.021 62.095 62.300 -0.307 0.000 1.074 173 V CB 0.986 32.439 31.823 -0.616 0.000 0.958 173 V HN 0.422 nan 8.190 nan 0.000 0.481 174 V N 7.201 126.958 119.914 -0.261 0.000 2.448 174 V HA 0.466 4.584 4.120 -0.004 0.000 0.295 174 V C -0.139 175.828 176.094 -0.212 0.000 1.025 174 V CA -0.521 61.650 62.300 -0.214 0.000 0.859 174 V CB 1.727 33.476 31.823 -0.123 0.000 0.988 174 V HN 0.624 nan 8.190 nan 0.000 0.431 175 L N 6.175 127.263 121.223 -0.225 0.000 2.313 175 L HA 0.627 4.965 4.340 -0.004 0.000 0.283 175 L C -0.722 176.060 176.870 -0.146 0.000 1.013 175 L CA -0.437 54.305 54.840 -0.163 0.000 0.816 175 L CB 1.595 43.544 42.059 -0.183 0.000 1.236 175 L HN 0.390 nan 8.230 nan 0.000 0.419 176 L N 2.390 123.529 121.223 -0.140 0.000 2.346 176 L HA 0.715 5.052 4.340 -0.004 0.000 0.274 176 L C 0.337 177.002 176.870 -0.342 0.000 1.007 176 L CA -0.623 54.057 54.840 -0.267 0.000 0.818 176 L CB 1.956 43.836 42.059 -0.298 0.000 1.284 176 L HN 0.639 nan 8.230 nan 0.000 0.424 177 G N 1.768 110.295 108.800 -0.456 0.000 2.416 177 G HA2 0.696 4.654 3.960 -0.004 0.000 0.324 177 G HA3 0.696 4.654 3.960 -0.004 0.000 0.324 177 G C -1.329 173.210 174.900 -0.600 0.000 1.194 177 G CA -0.193 44.668 45.100 -0.399 0.000 0.922 177 G HN 0.260 nan 8.290 nan 0.000 0.467 178 F N 0.554 120.174 119.950 -0.551 0.000 2.561 178 F HA 0.837 5.362 4.527 -0.003 0.000 0.321 178 F C 0.670 176.332 175.800 -0.229 0.000 1.065 178 F CA -0.451 57.267 58.000 -0.470 0.000 0.934 178 F CB 3.026 41.519 39.000 -0.844 0.000 1.215 178 F HN 0.757 nan 8.300 nan 0.000 0.471 179 G N 0.137 109.023 108.800 0.143 0.000 2.673 179 G HA2 0.330 4.287 3.960 -0.004 0.000 0.292 179 G HA3 0.330 4.287 3.960 -0.004 0.000 0.292 179 G C -2.604 172.469 174.900 0.288 0.000 1.450 179 G CA -0.848 44.375 45.100 0.204 0.000 0.837 179 G HN 0.596 nan 8.290 nan 0.000 0.505 180 W N 2.134 123.496 121.300 0.103 0.000 2.253 180 W HA 0.616 5.274 4.660 -0.002 0.000 0.322 180 W C 0.143 176.694 176.519 0.054 0.000 1.342 180 W CA -0.953 56.443 57.345 0.086 0.000 1.218 180 W CB 0.890 30.397 29.460 0.078 0.000 1.205 180 W HN 0.744 nan 8.180 nan 0.000 0.551 181 A N 7.701 130.561 122.820 0.067 0.000 2.253 181 A HA 0.539 4.857 4.320 -0.004 0.000 0.316 181 A C -0.192 177.185 177.584 -0.345 0.000 1.327 181 A CA -0.796 51.163 52.037 -0.130 0.000 0.917 181 A CB 0.234 19.224 19.000 -0.016 0.000 1.162 181 A HN 0.661 nan 8.150 nan 0.000 0.535 182 R N 3.408 123.620 120.500 -0.481 0.000 2.296 182 R HA 0.350 4.687 4.340 -0.004 0.000 0.327 182 R C -0.515 175.656 176.300 -0.214 0.000 1.137 182 R CA -0.077 55.753 56.100 -0.449 0.000 1.020 182 R CB 0.243 30.183 30.300 -0.601 0.000 1.110 182 R HN 0.680 nan 8.270 nan 0.000 0.499 183 L N 0.000 121.146 121.223 -0.128 0.000 2.949 183 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 183 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 183 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502