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 3gn2_1_C DATA FIRST_RESID 3 DATA SEQUENCE APAAVVTGAA KRIGRAIAVK LHQTGYRVVI HYHNSAEAAV SLADELNKER DATA SEQUENCE SNTAVVCQAD LTNSNVLPAS CEEIINSCFR AFGRCDVLVN NASAFYPTPL DATA SEQUENCE VXXXXXXXXX GKTVETQVAE LIGTNAIAPF LLTMSFAQRQ XXXXXXXXXS DATA SEQUENCE NLSIVNLCDA MVDQPCMAFS LYNMGKHALV GLTQSAALEL APYGIRVNGV DATA SEQUENCE APGVSLLPVA MGEEEKDKWR RKVPLGRREA SAEQIADAVI FLVSGSAQYI DATA SEQUENCE TGSIIKVDGG LSLVHA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.445 177.584 -0.231 0.000 1.274 3 A CA 0.000 51.915 52.037 -0.203 0.000 0.836 3 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 4 P HA 0.577 nan 4.420 nan 0.000 0.274 4 P C -0.279 176.911 177.300 -0.184 0.000 1.246 4 P CA -0.006 62.920 63.100 -0.290 0.000 0.795 4 P CB 1.339 32.742 31.700 -0.496 0.000 1.006 5 A N 0.343 123.168 122.820 0.008 0.000 2.386 5 A HA 0.742 5.061 4.320 -0.001 0.000 0.311 5 A C -0.923 176.781 177.584 0.199 0.000 1.068 5 A CA -0.626 51.436 52.037 0.041 0.000 0.743 5 A CB 1.494 20.493 19.000 -0.002 0.000 1.258 5 A HN 0.622 nan 8.150 nan 0.000 0.429 6 A N 1.188 124.105 122.820 0.162 0.000 2.386 6 A HA 0.718 5.038 4.320 -0.001 0.000 0.311 6 A C -0.944 176.698 177.584 0.095 0.000 1.068 6 A CA -0.486 51.596 52.037 0.074 0.000 0.743 6 A CB 1.403 20.318 19.000 -0.142 0.000 1.258 6 A HN 1.167 nan 8.150 nan 0.000 0.429 7 V N 2.171 122.135 119.914 0.083 0.000 2.394 7 V HA 0.470 4.589 4.120 -0.001 0.000 0.282 7 V C -0.435 175.681 176.094 0.037 0.000 1.031 7 V CA -0.345 62.009 62.300 0.091 0.000 0.881 7 V CB 1.415 33.299 31.823 0.101 0.000 0.982 7 V HN 0.630 nan 8.190 nan 0.000 0.451 8 V N 4.215 124.167 119.914 0.064 0.000 2.407 8 V HA 0.427 4.547 4.120 -0.001 0.000 0.291 8 V C 0.376 176.537 176.094 0.111 0.000 1.018 8 V CA -0.607 61.722 62.300 0.047 0.000 0.842 8 V CB 1.984 33.829 31.823 0.036 0.000 0.996 8 V HN 0.996 nan 8.190 nan 0.000 0.426 9 T N 0.725 115.326 114.554 0.079 0.000 2.910 9 T HA 0.532 4.881 4.350 -0.001 0.000 0.293 9 T C 1.040 175.895 174.700 0.258 0.000 1.015 9 T CA 0.329 62.528 62.100 0.165 0.000 1.094 9 T CB 1.346 70.168 68.868 -0.076 0.000 0.968 9 T HN 1.948 nan 8.240 nan 0.000 0.521 10 G N 1.011 110.100 108.800 0.483 0.000 2.366 10 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.299 10 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.299 10 G C 0.656 175.645 174.900 0.150 0.000 1.020 10 G CA 0.030 45.279 45.100 0.250 0.000 1.026 10 G HN 1.541 nan 8.290 nan 0.000 0.512 11 A N -0.953 121.955 122.820 0.147 0.000 2.308 11 A HA 0.715 5.034 4.320 -0.001 0.000 0.217 11 A C 2.323 179.943 177.584 0.061 0.000 1.216 11 A CA 1.250 53.344 52.037 0.094 0.000 0.864 11 A CB -0.061 19.000 19.000 0.101 0.000 0.902 11 A HN 1.703 nan 8.150 nan 0.000 0.499 12 A N -0.046 122.809 122.820 0.058 0.000 2.014 12 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 12 A C 1.070 178.656 177.584 0.004 0.000 1.163 12 A CA 0.989 53.033 52.037 0.012 0.000 0.652 12 A CB 0.062 19.057 19.000 -0.008 0.000 0.808 12 A HN 0.442 nan 8.150 nan 0.000 0.449 13 K N -2.426 117.987 120.400 0.021 0.000 2.480 13 K HA 0.595 4.915 4.320 -0.001 0.000 0.258 13 K C 0.008 176.618 176.600 0.017 0.000 0.990 13 K CA -1.015 55.280 56.287 0.014 0.000 0.857 13 K CB 2.013 34.524 32.500 0.019 0.000 1.384 13 K HN 0.248 nan 8.250 nan 0.000 0.446 14 R N -0.324 120.181 120.500 0.009 0.000 3.835 14 R HA -0.319 4.020 4.340 -0.001 0.000 0.455 14 R C 1.495 177.796 176.300 0.002 0.000 0.241 14 R CA 1.623 57.725 56.100 0.005 0.000 1.439 14 R CB -1.527 28.776 30.300 0.006 0.000 0.987 14 R HN 0.626 nan 8.270 nan 0.000 0.570 15 I N 0.381 120.950 120.570 -0.002 0.000 2.252 15 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 15 I C 2.527 178.645 176.117 0.002 0.000 1.102 15 I CA 1.840 63.137 61.300 -0.006 0.000 1.385 15 I CB -0.615 37.375 38.000 -0.018 0.000 1.064 15 I HN 0.757 nan 8.210 nan 0.000 0.414 16 G N 0.518 109.327 108.800 0.014 0.000 2.440 16 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 16 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 16 G C 1.765 176.678 174.900 0.022 0.000 1.154 16 G CA 0.761 45.876 45.100 0.025 0.000 0.767 16 G HN 0.282 nan 8.290 nan 0.000 0.552 17 R N 0.527 121.038 120.500 0.019 0.000 2.083 17 R HA -0.011 4.329 4.340 -0.001 0.000 0.237 17 R C 2.860 179.163 176.300 0.005 0.000 1.137 17 R CA 1.585 57.691 56.100 0.011 0.000 0.951 17 R CB -0.413 29.889 30.300 0.004 0.000 0.851 17 R HN 0.286 nan 8.270 nan 0.000 0.434 18 A N 0.910 123.732 122.820 0.003 0.000 1.933 18 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 18 A C 2.148 179.734 177.584 0.002 0.000 1.175 18 A CA 1.377 53.416 52.037 0.003 0.000 0.628 18 A CB -0.463 18.537 19.000 0.000 0.000 0.814 18 A HN 0.375 nan 8.150 nan 0.000 0.444 19 I N -0.275 120.292 120.570 -0.004 0.000 2.179 19 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 19 I C 2.993 179.099 176.117 -0.018 0.000 1.088 19 I CA 1.102 62.392 61.300 -0.018 0.000 1.357 19 I CB -0.388 37.596 38.000 -0.027 0.000 1.051 19 I HN 0.355 nan 8.210 nan 0.000 0.409 20 A N 0.447 123.267 122.820 -0.001 0.000 1.902 20 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 20 A C 2.446 180.054 177.584 0.040 0.000 1.181 20 A CA 1.803 53.849 52.037 0.015 0.000 0.623 20 A CB -0.992 18.024 19.000 0.027 0.000 0.818 20 A HN 0.238 nan 8.150 nan 0.000 0.443 21 V N 0.170 120.100 119.914 0.027 0.000 2.261 21 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 21 V C 2.518 178.659 176.094 0.079 0.000 1.047 21 V CA 2.393 64.718 62.300 0.043 0.000 1.015 21 V CB -0.652 31.181 31.823 0.017 0.000 0.642 21 V HN 0.525 nan 8.190 nan 0.000 0.446 22 K N -0.458 119.969 120.400 0.045 0.000 2.057 22 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 22 K C 2.152 178.785 176.600 0.054 0.000 1.049 22 K CA 1.350 57.664 56.287 0.045 0.000 0.931 22 K CB -0.336 32.178 32.500 0.023 0.000 0.714 22 K HN 0.351 nan 8.250 nan 0.000 0.440 23 L N 0.211 121.442 121.223 0.013 0.000 2.012 23 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 23 L C 2.743 179.705 176.870 0.153 0.000 1.073 23 L CA 1.355 56.181 54.840 -0.023 0.000 0.748 23 L CB -0.639 41.279 42.059 -0.234 0.000 0.891 23 L HN 0.390 nan 8.230 nan 0.000 0.431 24 H N 0.359 119.458 119.070 0.049 0.000 2.352 24 H HA -0.189 4.367 4.556 -0.001 0.000 0.299 24 H C 2.159 177.520 175.328 0.054 0.000 1.097 24 H CA 1.917 57.998 56.048 0.055 0.000 1.311 24 H CB 0.205 29.981 29.762 0.024 0.000 1.377 24 H HN 0.464 nan 8.280 nan 0.000 0.504 25 Q N -0.567 119.315 119.800 0.137 0.000 2.224 25 Q HA -0.072 4.268 4.340 -0.001 0.000 0.203 25 Q C 1.901 177.919 176.000 0.029 0.000 0.970 25 Q CA 1.654 57.502 55.803 0.076 0.000 0.865 25 Q CB 0.210 28.999 28.738 0.085 0.000 0.922 25 Q HN 0.396 nan 8.270 nan 0.000 0.445 26 T N -1.293 113.302 114.554 0.068 0.000 3.088 26 T HA 0.100 4.450 4.350 -0.001 0.000 0.259 26 T C 1.120 175.830 174.700 0.016 0.000 1.122 26 T CA 0.873 63.022 62.100 0.082 0.000 1.095 26 T CB 0.344 69.319 68.868 0.178 0.000 0.930 26 T HN 0.575 nan 8.240 nan 0.000 0.508 27 G N 0.089 108.860 108.800 -0.048 0.000 2.205 27 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.180 27 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.180 27 G C -0.127 174.623 174.900 -0.250 0.000 1.004 27 G CA -0.797 44.194 45.100 -0.182 0.000 0.670 27 G HN 0.466 nan 8.290 nan 0.000 0.496 28 Y N 1.405 121.587 120.300 -0.195 0.000 2.336 28 Y HA 0.575 5.125 4.550 -0.000 0.000 0.331 28 Y C 1.513 177.250 175.900 -0.272 0.000 1.211 28 Y CA -0.089 57.894 58.100 -0.194 0.000 1.346 28 Y CB 0.539 38.930 38.460 -0.114 0.000 1.271 28 Y HN 0.100 nan 8.280 nan 0.000 0.538 29 R N 1.290 121.649 120.500 -0.235 0.000 2.459 29 R HA 0.590 4.929 4.340 -0.001 0.000 0.281 29 R C -1.276 174.827 176.300 -0.327 0.000 1.050 29 R CA -0.657 55.130 56.100 -0.522 0.000 1.055 29 R CB 0.936 30.438 30.300 -1.330 0.000 1.045 29 R HN 0.359 nan 8.270 nan 0.000 0.495 30 V N 2.709 122.561 119.914 -0.103 0.000 2.709 30 V HA 0.276 4.396 4.120 -0.001 0.000 0.308 30 V C -0.421 175.879 176.094 0.343 0.000 1.062 30 V CA -0.933 61.450 62.300 0.139 0.000 0.901 30 V CB 2.243 34.148 31.823 0.136 0.000 1.003 30 V HN 0.436 nan 8.190 nan 0.000 0.425 31 V N 5.601 125.708 119.914 0.321 0.000 2.364 31 V HA 0.421 4.541 4.120 -0.001 0.000 0.272 31 V C 0.002 176.218 176.094 0.203 0.000 1.036 31 V CA -0.232 62.234 62.300 0.276 0.000 0.880 31 V CB 1.300 33.262 31.823 0.232 0.000 0.991 31 V HN 0.677 nan 8.190 nan 0.000 0.460 32 I N 5.867 126.553 120.570 0.194 0.000 2.269 32 I HA 0.232 4.402 4.170 -0.001 0.000 0.293 32 I C 0.584 176.849 176.117 0.247 0.000 1.106 32 I CA -0.150 61.258 61.300 0.179 0.000 1.248 32 I CB 0.041 38.116 38.000 0.126 0.000 1.444 32 I HN 0.665 nan 8.210 nan 0.000 0.497 33 H N 8.098 127.262 119.070 0.156 0.000 2.562 33 H HA 0.291 4.847 4.556 -0.000 0.000 0.352 33 H C -1.439 174.025 175.328 0.226 0.000 1.125 33 H CA -0.035 56.096 56.048 0.138 0.000 1.379 33 H CB 1.105 30.901 29.762 0.055 0.000 1.464 33 H HN 0.571 nan 8.280 nan 0.000 0.563 34 Y N 1.706 121.450 120.300 -0.927 0.000 2.625 34 Y HA 0.263 4.812 4.550 -0.001 0.000 0.338 34 Y C 0.111 175.697 175.900 -0.523 0.000 1.123 34 Y CA -0.940 56.793 58.100 -0.611 0.000 1.046 34 Y CB 1.171 39.501 38.460 -0.217 0.000 1.299 34 Y HN 0.704 nan 8.280 nan 0.000 0.464 35 H N 0.196 119.138 119.070 -0.214 0.000 2.329 35 H HA 0.258 4.814 4.556 -0.000 0.000 0.285 35 H C 0.113 175.485 175.328 0.075 0.000 1.062 35 H CA 0.400 56.388 56.048 -0.099 0.000 1.511 35 H CB 0.622 30.403 29.762 0.031 0.000 1.471 35 H HN 0.729 nan 8.280 nan 0.000 0.613 36 N N 0.442 119.085 118.700 -0.095 0.000 2.356 36 N HA 0.027 4.767 4.740 -0.001 0.000 0.178 36 N C 0.104 175.637 175.510 0.037 0.000 1.075 36 N CA 0.269 53.248 53.050 -0.118 0.000 0.889 36 N CB 0.728 39.100 38.487 -0.190 0.000 0.999 36 N HN 0.053 nan 8.380 nan 0.000 0.464 37 S N 1.140 116.899 115.700 0.098 0.000 3.513 37 S HA 0.344 4.814 4.470 -0.001 0.000 0.209 37 S C 1.382 175.855 174.600 -0.212 0.000 1.446 37 S CA -0.377 57.813 58.200 -0.016 0.000 1.150 37 S CB 0.361 63.560 63.200 -0.001 0.000 1.266 37 S HN 0.308 nan 8.310 nan 0.000 0.502 38 A N 1.859 124.526 122.820 -0.255 0.000 1.883 38 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 38 A C 2.078 179.412 177.584 -0.416 0.000 1.186 38 A CA 1.589 53.264 52.037 -0.605 0.000 0.624 38 A CB -0.432 18.444 19.000 -0.207 0.000 0.822 38 A HN 0.633 nan 8.150 nan 0.000 0.444 39 E N -0.221 119.851 120.200 -0.214 0.000 2.058 39 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 39 E C 2.172 178.680 176.600 -0.152 0.000 0.997 39 E CA 1.200 57.511 56.400 -0.149 0.000 0.801 39 E CB -0.274 29.373 29.700 -0.089 0.000 0.746 39 E HN 0.530 nan 8.360 nan 0.000 0.450 40 A N 1.125 123.858 122.820 -0.145 0.000 1.902 40 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 40 A C 2.381 179.881 177.584 -0.140 0.000 1.181 40 A CA 1.789 53.759 52.037 -0.113 0.000 0.623 40 A CB -0.727 18.227 19.000 -0.076 0.000 0.818 40 A HN 0.425 nan 8.150 nan 0.000 0.443 41 A N -0.511 122.166 122.820 -0.239 0.000 1.877 41 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 41 A C 2.221 179.692 177.584 -0.189 0.000 1.186 41 A CA 1.910 53.800 52.037 -0.246 0.000 0.620 41 A CB -0.958 17.729 19.000 -0.522 0.000 0.822 41 A HN 0.417 nan 8.150 nan 0.000 0.443 42 V N -0.544 119.234 119.914 -0.226 0.000 2.427 42 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 42 V C 2.759 178.800 176.094 -0.089 0.000 1.051 42 V CA 2.143 64.362 62.300 -0.135 0.000 1.048 42 V CB -0.691 31.054 31.823 -0.130 0.000 0.666 42 V HN 0.649 nan 8.190 nan 0.000 0.456 43 S N -0.082 115.563 115.700 -0.092 0.000 2.370 43 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 43 S C 1.943 176.507 174.600 -0.060 0.000 1.033 43 S CA 1.966 60.126 58.200 -0.066 0.000 1.011 43 S CB -0.315 62.848 63.200 -0.062 0.000 0.852 43 S HN 0.433 nan 8.310 nan 0.000 0.457 44 L N 1.937 123.121 121.223 -0.066 0.000 1.994 44 L HA 0.122 4.462 4.340 -0.001 0.000 0.208 44 L C 2.520 179.348 176.870 -0.070 0.000 1.071 44 L CA 2.236 57.039 54.840 -0.062 0.000 0.745 44 L CB -1.425 40.604 42.059 -0.051 0.000 0.892 44 L HN 0.301 nan 8.230 nan 0.000 0.431 45 A N -0.677 122.112 122.820 -0.053 0.000 1.917 45 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 45 A C 2.024 179.584 177.584 -0.040 0.000 1.182 45 A CA 2.088 54.105 52.037 -0.034 0.000 0.633 45 A CB -1.027 17.972 19.000 -0.001 0.000 0.819 45 A HN 0.561 nan 8.150 nan 0.000 0.448 46 D N -0.798 119.579 120.400 -0.038 0.000 2.104 46 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 46 D C 1.931 178.208 176.300 -0.039 0.000 0.994 46 D CA 1.576 55.558 54.000 -0.030 0.000 0.830 46 D CB -0.357 40.426 40.800 -0.029 0.000 0.959 46 D HN 0.748 nan 8.370 nan 0.000 0.452 47 E N 0.147 120.314 120.200 -0.056 0.000 2.077 47 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 47 E C 2.273 178.813 176.600 -0.099 0.000 0.989 47 E CA 0.603 56.966 56.400 -0.062 0.000 0.800 47 E CB -0.068 29.595 29.700 -0.062 0.000 0.746 47 E HN 0.237 nan 8.360 nan 0.000 0.452 48 L N 0.859 121.969 121.223 -0.189 0.000 2.093 48 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 48 L C 2.292 179.065 176.870 -0.162 0.000 1.085 48 L CA 0.725 55.313 54.840 -0.419 0.000 0.755 48 L CB -0.512 41.103 42.059 -0.739 0.000 0.904 48 L HN 0.155 nan 8.230 nan 0.000 0.435 49 N N 0.045 118.714 118.700 -0.052 0.000 2.309 49 N HA -0.124 4.616 4.740 -0.001 0.000 0.182 49 N C 1.764 177.297 175.510 0.039 0.000 1.018 49 N CA 0.816 53.888 53.050 0.036 0.000 0.876 49 N CB -0.029 38.483 38.487 0.041 0.000 0.972 49 N HN 0.267 nan 8.380 nan 0.000 0.434 50 K N 1.166 121.574 120.400 0.013 0.000 2.097 50 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 50 K C 1.579 178.201 176.600 0.037 0.000 1.049 50 K CA 0.827 57.125 56.287 0.019 0.000 0.933 50 K CB 0.080 32.583 32.500 0.004 0.000 0.717 50 K HN 0.243 nan 8.250 nan 0.000 0.442 51 E N 0.543 120.776 120.200 0.055 0.000 2.028 51 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 51 E C 0.398 177.061 176.600 0.105 0.000 0.988 51 E CA 1.043 57.499 56.400 0.094 0.000 0.799 51 E CB 0.175 29.971 29.700 0.160 0.000 0.755 51 E HN 0.223 nan 8.360 nan 0.000 0.447 52 R N 0.445 121.034 120.500 0.147 0.000 2.510 52 R HA 0.339 4.679 4.340 -0.001 0.000 0.294 52 R C -0.759 175.607 176.300 0.110 0.000 1.056 52 R CA -0.268 55.895 56.100 0.106 0.000 0.918 52 R CB 1.926 32.268 30.300 0.071 0.000 1.187 52 R HN -0.120 nan 8.270 nan 0.000 0.437 53 S N 2.200 117.945 115.700 0.074 0.000 2.558 53 S HA -0.043 4.427 4.470 -0.001 0.000 0.293 53 S C 0.442 175.101 174.600 0.098 0.000 1.292 53 S CA 0.119 58.364 58.200 0.074 0.000 1.063 53 S CB 0.017 63.249 63.200 0.053 0.000 0.831 53 S HN 0.789 nan 8.310 nan 0.000 0.499 54 N N -0.072 118.698 118.700 0.116 0.000 2.740 54 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 54 N C 0.482 176.144 175.510 0.253 0.000 1.062 54 N CA 1.025 54.175 53.050 0.166 0.000 0.704 54 N CB -1.535 37.034 38.487 0.137 0.000 0.968 54 N HN 0.799 nan 8.380 nan 0.000 0.547 55 T N -4.658 110.032 114.554 0.226 0.000 3.040 55 T HA 0.640 4.990 4.350 -0.001 0.000 0.266 55 T C 0.278 175.114 174.700 0.227 0.000 1.005 55 T CA 0.219 62.419 62.100 0.167 0.000 0.906 55 T CB 0.786 69.748 68.868 0.156 0.000 1.082 55 T HN 0.453 nan 8.240 nan 0.000 0.531 56 A N 1.255 124.262 122.820 0.311 0.000 2.455 56 A HA 0.813 5.133 4.320 -0.001 0.000 0.300 56 A C -0.649 177.103 177.584 0.280 0.000 1.040 56 A CA -0.731 51.481 52.037 0.292 0.000 0.697 56 A CB 1.850 20.909 19.000 0.097 0.000 1.265 56 A HN 0.972 nan 8.150 nan 0.000 0.407 57 V N 0.068 120.152 119.914 0.284 0.000 3.078 57 V HA 0.943 5.062 4.120 -0.001 0.000 0.311 57 V C -0.105 176.077 176.094 0.147 0.000 1.138 57 V CA -0.443 61.945 62.300 0.147 0.000 1.007 57 V CB 1.159 32.997 31.823 0.025 0.000 1.045 57 V HN 1.825 nan 8.190 nan 0.000 0.432 58 V N -0.537 119.457 119.914 0.134 0.000 2.850 58 V HA 0.920 5.039 4.120 -0.001 0.000 0.315 58 V C -0.194 176.033 176.094 0.222 0.000 1.064 58 V CA -0.433 61.995 62.300 0.213 0.000 0.979 58 V CB 1.338 33.296 31.823 0.225 0.000 1.039 58 V HN 1.645 nan 8.190 nan 0.000 0.452 59 C N 3.591 123.039 119.300 0.247 0.000 2.716 59 C HA 0.502 4.961 4.460 -0.001 0.000 0.366 59 C C -0.746 174.122 174.990 -0.204 0.000 1.073 59 C CA -0.253 58.816 59.018 0.086 0.000 1.260 59 C CB 1.200 29.011 27.740 0.118 0.000 1.755 59 C HN 1.122 nan 8.230 nan 0.000 0.475 60 Q N 3.171 122.742 119.800 -0.381 0.000 2.257 60 Q HA 0.758 5.097 4.340 -0.001 0.000 0.255 60 Q C -0.650 175.220 176.000 -0.217 0.000 0.920 60 Q CA 0.141 55.498 55.803 -0.744 0.000 0.927 60 Q CB 1.819 30.191 28.738 -0.610 0.000 1.229 60 Q HN 1.084 nan 8.270 nan 0.000 0.433 61 A N 3.579 126.346 122.820 -0.088 0.000 2.555 61 A HA 0.300 4.619 4.320 -0.001 0.000 0.297 61 A C -1.512 176.153 177.584 0.135 0.000 1.060 61 A CA -0.782 51.309 52.037 0.089 0.000 0.710 61 A CB 1.290 20.356 19.000 0.109 0.000 1.282 61 A HN 0.671 nan 8.150 nan 0.000 0.399 62 D N 1.587 121.988 120.400 0.003 0.000 2.312 62 D HA 0.408 5.048 4.640 -0.001 0.000 0.252 62 D C 0.439 176.649 176.300 -0.151 0.000 1.150 62 D CA -0.022 53.818 54.000 -0.267 0.000 0.870 62 D CB 0.864 41.556 40.800 -0.179 0.000 1.153 62 D HN 0.397 nan 8.370 nan 0.000 0.457 63 L N 2.687 123.805 121.223 -0.176 0.000 2.667 63 L HA 0.127 4.467 4.340 -0.001 0.000 0.232 63 L C 0.769 177.600 176.870 -0.065 0.000 1.138 63 L CA -0.140 54.643 54.840 -0.095 0.000 0.921 63 L CB 0.056 42.064 42.059 -0.085 0.000 1.180 63 L HN 0.285 nan 8.230 nan 0.000 0.487 64 T N 0.849 115.356 114.554 -0.079 0.000 2.946 64 T HA -0.064 4.286 4.350 -0.001 0.000 0.311 64 T C 0.447 175.141 174.700 -0.010 0.000 1.063 64 T CA 0.090 62.175 62.100 -0.026 0.000 1.139 64 T CB 0.378 69.237 68.868 -0.016 0.000 0.994 64 T HN 0.115 nan 8.240 nan 0.000 0.547 65 N N 1.713 120.417 118.700 0.007 0.000 2.492 65 N HA 0.317 5.056 4.740 -0.001 0.000 0.262 65 N C -0.321 175.196 175.510 0.012 0.000 1.202 65 N CA 0.254 53.311 53.050 0.012 0.000 0.926 65 N CB 0.352 38.848 38.487 0.015 0.000 1.078 65 N HN 0.819 nan 8.380 nan 0.000 0.454 66 S N 1.642 117.350 115.700 0.013 0.000 2.643 66 S HA 0.187 4.656 4.470 -0.001 0.000 0.266 66 S C 0.566 175.175 174.600 0.014 0.000 1.130 66 S CA -0.657 57.550 58.200 0.013 0.000 0.817 66 S CB 0.045 63.252 63.200 0.011 0.000 1.107 66 S HN 0.579 nan 8.310 nan 0.000 0.471 67 N N 0.901 119.608 118.700 0.013 0.000 2.272 67 N HA -0.139 4.601 4.740 -0.001 0.000 0.185 67 N C 1.643 177.159 175.510 0.010 0.000 1.014 67 N CA 2.076 55.133 53.050 0.012 0.000 0.870 67 N CB -1.060 37.433 38.487 0.010 0.000 0.975 67 N HN 1.250 nan 8.380 nan 0.000 0.433 68 V N -3.080 116.839 119.914 0.009 0.000 3.647 68 V HA 0.214 4.333 4.120 -0.001 0.000 0.279 68 V C 2.126 178.222 176.094 0.002 0.000 1.314 68 V CA -0.068 62.235 62.300 0.005 0.000 1.125 68 V CB -0.712 31.114 31.823 0.006 0.000 0.907 68 V HN 0.069 nan 8.190 nan 0.000 0.434 69 L N 1.655 122.880 121.223 0.004 0.000 2.012 69 L HA 0.051 4.390 4.340 -0.001 0.000 0.210 69 L C -0.008 176.861 176.870 -0.003 0.000 1.073 69 L CA 2.599 57.439 54.840 -0.000 0.000 0.748 69 L CB -1.574 40.489 42.059 0.006 0.000 0.891 69 L HN 0.279 nan 8.230 nan 0.000 0.431 70 P HA -0.175 nan 4.420 nan 0.000 0.215 70 P C 1.570 178.860 177.300 -0.018 0.000 1.153 70 P CA 2.107 65.203 63.100 -0.007 0.000 0.853 70 P CB -0.229 31.472 31.700 0.002 0.000 0.788 71 A N -0.701 122.112 122.820 -0.011 0.000 1.902 71 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 71 A C 2.367 179.943 177.584 -0.013 0.000 1.181 71 A CA 2.191 54.221 52.037 -0.013 0.000 0.623 71 A CB -1.562 17.433 19.000 -0.008 0.000 0.818 71 A HN 0.129 nan 8.150 nan 0.000 0.443 72 S N -0.894 114.799 115.700 -0.012 0.000 2.368 72 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 72 S C 1.945 176.532 174.600 -0.022 0.000 1.030 72 S CA 1.475 59.667 58.200 -0.013 0.000 0.999 72 S CB -0.667 62.524 63.200 -0.015 0.000 0.844 72 S HN 0.730 nan 8.310 nan 0.000 0.459 73 C N 1.265 120.546 119.300 -0.032 0.000 2.446 73 C HA -0.009 4.450 4.460 -0.001 0.000 0.277 73 C C 2.687 177.665 174.990 -0.020 0.000 1.275 73 C CA 0.513 59.506 59.018 -0.040 0.000 1.727 73 C CB -1.159 26.551 27.740 -0.050 0.000 2.010 73 C HN 0.692 nan 8.230 nan 0.000 0.486 74 E N 1.192 121.379 120.200 -0.022 0.000 2.085 74 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 74 E C 2.016 178.618 176.600 0.004 0.000 0.994 74 E CA 1.712 58.102 56.400 -0.016 0.000 0.801 74 E CB -0.127 29.554 29.700 -0.031 0.000 0.743 74 E HN 0.584 nan 8.360 nan 0.000 0.453 75 E N 0.651 120.853 120.200 0.003 0.000 2.150 75 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 75 E C 1.842 178.462 176.600 0.034 0.000 0.985 75 E CA 1.144 57.553 56.400 0.015 0.000 0.814 75 E CB -0.256 29.448 29.700 0.007 0.000 0.752 75 E HN 0.442 nan 8.360 nan 0.000 0.466 76 I N 0.274 120.862 120.570 0.029 0.000 2.179 76 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 76 I C 1.910 178.079 176.117 0.087 0.000 1.088 76 I CA 0.656 61.984 61.300 0.046 0.000 1.357 76 I CB -0.282 37.718 38.000 -0.000 0.000 1.051 76 I HN 0.182 nan 8.210 nan 0.000 0.409 77 I N 0.790 121.424 120.570 0.105 0.000 2.226 77 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 77 I C 2.311 178.588 176.117 0.267 0.000 1.100 77 I CA 1.585 63.003 61.300 0.197 0.000 1.374 77 I CB -1.778 36.344 38.000 0.202 0.000 1.057 77 I HN 0.339 nan 8.210 nan 0.000 0.413 78 N N 1.176 119.973 118.700 0.163 0.000 2.149 78 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 78 N C 1.890 177.484 175.510 0.140 0.000 1.019 78 N CA 1.812 54.948 53.050 0.144 0.000 0.857 78 N CB -0.054 38.461 38.487 0.046 0.000 0.997 78 N HN 0.175 nan 8.380 nan 0.000 0.426 79 S N -0.986 114.766 115.700 0.086 0.000 2.399 79 S HA -0.136 4.334 4.470 -0.001 0.000 0.231 79 S C 2.227 176.816 174.600 -0.018 0.000 1.022 79 S CA 0.963 59.178 58.200 0.026 0.000 0.983 79 S CB -0.690 62.527 63.200 0.027 0.000 0.803 79 S HN 0.609 nan 8.310 nan 0.000 0.480 80 C N 0.852 120.182 119.300 0.050 0.000 2.446 80 C HA -0.021 4.438 4.460 -0.001 0.000 0.277 80 C C 2.225 177.177 174.990 -0.064 0.000 1.275 80 C CA 0.468 59.495 59.018 0.016 0.000 1.727 80 C CB -1.617 26.160 27.740 0.060 0.000 2.010 80 C HN 0.582 nan 8.230 nan 0.000 0.486 81 F N 1.036 120.993 119.950 0.013 0.000 2.171 81 F HA -0.041 4.485 4.527 -0.001 0.000 0.300 81 F C 2.683 178.460 175.800 -0.038 0.000 1.090 81 F CA 1.596 59.597 58.000 0.002 0.000 1.293 81 F CB -0.460 38.530 39.000 -0.016 0.000 1.013 81 F HN 0.173 nan 8.300 nan 0.000 0.486 82 R N -0.088 120.464 120.500 0.087 0.000 2.073 82 R HA -0.117 4.223 4.340 -0.001 0.000 0.234 82 R C 2.434 178.661 176.300 -0.122 0.000 1.134 82 R CA 1.321 57.415 56.100 -0.009 0.000 0.952 82 R CB -0.796 29.488 30.300 -0.027 0.000 0.850 82 R HN 0.286 nan 8.270 nan 0.000 0.433 83 A N -0.080 122.543 122.820 -0.327 0.000 1.897 83 A HA -0.047 4.273 4.320 -0.001 0.000 0.215 83 A C 1.529 178.796 177.584 -0.527 0.000 1.181 83 A CA 1.077 52.712 52.037 -0.671 0.000 0.620 83 A CB -0.129 18.020 19.000 -1.418 0.000 0.821 83 A HN 0.324 nan 8.150 nan 0.000 0.443 84 F N -2.580 117.372 119.950 0.003 0.000 2.831 84 F HA 0.378 4.904 4.527 -0.001 0.000 0.334 84 F C 1.669 177.447 175.800 -0.037 0.000 1.071 84 F CA 0.274 58.260 58.000 -0.023 0.000 1.172 84 F CB 0.773 39.747 39.000 -0.044 0.000 1.054 84 F HN 0.352 nan 8.300 nan 0.000 0.572 85 G N 2.255 111.122 108.800 0.112 0.000 2.148 85 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.254 85 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.254 85 G C 0.080 175.030 174.900 0.083 0.000 0.981 85 G CA 0.366 45.541 45.100 0.125 0.000 0.670 85 G HN 0.548 nan 8.290 nan 0.000 0.528 86 R N -2.508 117.874 120.500 -0.197 0.000 2.728 86 R HA 0.626 4.965 4.340 -0.001 0.000 0.274 86 R C -1.525 174.277 176.300 -0.830 0.000 1.032 86 R CA -0.465 55.360 56.100 -0.458 0.000 0.866 86 R CB 0.712 30.933 30.300 -0.132 0.000 1.263 86 R HN 0.763 nan 8.270 nan 0.000 0.475 87 C N 1.879 120.669 119.300 -0.849 0.000 2.679 87 C HA 0.409 4.869 4.460 -0.001 0.000 0.354 87 C C -0.024 174.916 174.990 -0.083 0.000 1.067 87 C CA -0.392 58.359 59.018 -0.444 0.000 1.317 87 C CB 0.684 28.098 27.740 -0.544 0.000 1.843 87 C HN 0.956 nan 8.230 nan 0.000 0.459 88 D N 2.187 122.658 120.400 0.119 0.000 2.324 88 D HA 0.128 4.768 4.640 -0.001 0.000 0.212 88 D C 0.190 176.741 176.300 0.417 0.000 0.984 88 D CA 0.943 55.086 54.000 0.239 0.000 0.885 88 D CB 0.966 41.878 40.800 0.186 0.000 0.996 88 D HN 0.382 nan 8.370 nan 0.000 0.505 89 V N 1.728 121.841 119.914 0.332 0.000 2.760 89 V HA 0.315 4.435 4.120 -0.001 0.000 0.309 89 V C -1.108 174.968 176.094 -0.030 0.000 1.077 89 V CA -0.888 61.458 62.300 0.078 0.000 0.910 89 V CB 2.888 34.678 31.823 -0.057 0.000 1.008 89 V HN -0.037 nan 8.190 nan 0.000 0.424 90 L N 6.122 127.154 121.223 -0.320 0.000 2.356 90 L HA 0.798 5.137 4.340 -0.001 0.000 0.277 90 L C -0.917 175.814 176.870 -0.231 0.000 0.996 90 L CA -0.136 54.534 54.840 -0.283 0.000 0.822 90 L CB 1.975 43.730 42.059 -0.507 0.000 1.256 90 L HN 0.417 nan 8.230 nan 0.000 0.413 91 V N 5.131 124.962 119.914 -0.139 0.000 2.350 91 V HA 0.443 4.563 4.120 -0.001 0.000 0.285 91 V C -0.248 175.797 176.094 -0.082 0.000 1.014 91 V CA -0.710 61.523 62.300 -0.112 0.000 0.831 91 V CB 1.186 32.955 31.823 -0.090 0.000 1.000 91 V HN 0.723 nan 8.190 nan 0.000 0.433 92 N N 4.023 122.670 118.700 -0.088 0.000 2.555 92 N HA 0.105 4.845 4.740 -0.001 0.000 0.244 92 N C 0.682 176.168 175.510 -0.041 0.000 1.114 92 N CA 0.138 53.148 53.050 -0.066 0.000 0.963 92 N CB 0.919 39.364 38.487 -0.071 0.000 1.276 92 N HN 0.789 nan 8.380 nan 0.000 0.510 93 N N 1.330 120.021 118.700 -0.015 0.000 2.460 93 N HA 0.067 4.806 4.740 -0.001 0.000 0.193 93 N C 0.169 175.701 175.510 0.036 0.000 1.080 93 N CA -0.206 52.848 53.050 0.006 0.000 0.869 93 N CB 0.318 38.814 38.487 0.014 0.000 1.201 93 N HN 0.386 nan 8.380 nan 0.000 0.457 94 A N 0.265 123.121 122.820 0.060 0.000 2.531 94 A HA 0.408 4.728 4.320 -0.001 0.000 0.236 94 A C 0.004 177.638 177.584 0.084 0.000 1.062 94 A CA 0.416 52.514 52.037 0.102 0.000 0.760 94 A CB -0.058 19.024 19.000 0.137 0.000 0.995 94 A HN 0.276 nan 8.150 nan 0.000 0.501 95 S N 0.767 116.538 115.700 0.118 0.000 2.605 95 S HA 0.567 5.037 4.470 -0.001 0.000 0.279 95 S C -0.489 174.228 174.600 0.195 0.000 1.166 95 S CA 0.051 58.339 58.200 0.146 0.000 0.975 95 S CB 0.741 64.034 63.200 0.156 0.000 1.111 95 S HN 1.970 nan 8.310 nan 0.000 0.465 96 A N 3.723 126.658 122.820 0.193 0.000 2.354 96 A HA 0.803 5.122 4.320 -0.001 0.000 0.269 96 A C -0.723 177.002 177.584 0.236 0.000 1.109 96 A CA -0.334 51.825 52.037 0.204 0.000 0.800 96 A CB 0.127 19.213 19.000 0.144 0.000 1.045 96 A HN 1.284 nan 8.150 nan 0.000 0.489 97 F N 3.439 123.375 119.950 -0.023 0.000 2.787 97 F HA 0.581 5.107 4.527 -0.001 0.000 0.340 97 F C -1.442 174.368 175.800 0.016 0.000 1.232 97 F CA -0.515 57.384 58.000 -0.169 0.000 1.051 97 F CB 1.149 39.998 39.000 -0.252 0.000 1.330 97 F HN 0.790 nan 8.300 nan 0.000 0.522 98 Y N 3.955 123.988 120.300 -0.446 0.000 2.732 98 Y HA 0.648 5.198 4.550 -0.000 0.000 0.342 98 Y C -3.261 172.266 175.900 -0.621 0.000 1.203 98 Y CA -2.768 55.042 58.100 -0.482 0.000 1.092 98 Y CB 0.265 38.576 38.460 -0.248 0.000 1.345 98 Y HN 0.259 nan 8.280 nan 0.000 0.458 99 P HA 0.301 nan 4.420 nan 0.000 0.277 99 P C -0.507 176.582 177.300 -0.350 0.000 1.240 99 P CA -0.185 62.283 63.100 -1.052 0.000 0.798 99 P CB 1.420 32.506 31.700 -1.022 0.000 0.979 100 T N -1.837 112.532 114.554 -0.309 0.000 3.198 100 T HA 0.414 4.764 4.350 -0.001 0.000 0.352 100 T C -2.843 171.794 174.700 -0.105 0.000 1.197 100 T CA -2.106 59.925 62.100 -0.114 0.000 1.427 100 T CB 0.017 68.861 68.868 -0.041 0.000 0.983 100 T HN 0.102 nan 8.240 nan 0.000 0.560 101 P HA 0.257 nan 4.420 nan 0.000 0.268 101 P C 0.982 178.262 177.300 -0.033 0.000 1.205 101 P CA -0.561 62.500 63.100 -0.066 0.000 0.771 101 P CB 0.843 32.508 31.700 -0.060 0.000 0.858 102 L N 1.437 122.650 121.223 -0.016 0.000 2.156 102 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 102 L C 0.983 177.849 176.870 -0.007 0.000 1.095 102 L CA 1.011 55.847 54.840 -0.007 0.000 0.770 102 L CB -0.160 41.900 42.059 0.002 0.000 0.914 102 L HN 0.197 nan 8.230 nan 0.000 0.439 114 K N 2.126 122.483 120.400 -0.071 0.000 2.298 114 K HA 0.448 4.768 4.320 -0.001 0.000 0.280 114 K C 1.009 177.596 176.600 -0.021 0.000 1.032 114 K CA -0.018 56.242 56.287 -0.045 0.000 0.958 114 K CB 1.039 33.502 32.500 -0.062 0.000 0.978 114 K HN 0.286 nan 8.250 nan 0.000 0.472 115 T N -1.223 113.329 114.554 -0.004 0.000 2.856 115 T HA -0.032 4.317 4.350 -0.001 0.000 0.306 115 T C 1.314 176.025 174.700 0.018 0.000 1.062 115 T CA -0.764 61.338 62.100 0.004 0.000 1.083 115 T CB 1.101 69.973 68.868 0.006 0.000 0.984 115 T HN 0.324 nan 8.240 nan 0.000 0.542 116 V N 1.042 120.966 119.914 0.016 0.000 2.392 116 V HA -0.131 3.989 4.120 -0.001 0.000 0.249 116 V C 2.601 178.714 176.094 0.033 0.000 1.059 116 V CA 1.994 64.310 62.300 0.026 0.000 1.051 116 V CB -0.830 31.001 31.823 0.014 0.000 0.658 116 V HN 0.905 nan 8.190 nan 0.000 0.455 117 E N -0.223 119.992 120.200 0.024 0.000 2.150 117 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 117 E C 2.251 178.873 176.600 0.036 0.000 0.985 117 E CA 1.745 58.159 56.400 0.025 0.000 0.814 117 E CB -0.586 29.124 29.700 0.016 0.000 0.752 117 E HN 0.656 nan 8.360 nan 0.000 0.466 118 T N 1.667 116.246 114.554 0.041 0.000 2.746 118 T HA -0.165 4.185 4.350 -0.001 0.000 0.267 118 T C 1.913 176.673 174.700 0.099 0.000 1.039 118 T CA 1.264 63.398 62.100 0.057 0.000 1.142 118 T CB -0.103 68.793 68.868 0.046 0.000 0.866 118 T HN 0.248 nan 8.240 nan 0.000 0.444 119 Q N 0.236 120.107 119.800 0.119 0.000 2.084 119 Q HA -0.061 4.279 4.340 -0.001 0.000 0.202 119 Q C 2.576 178.638 176.000 0.103 0.000 0.978 119 Q CA 1.075 56.996 55.803 0.197 0.000 0.844 119 Q CB -0.423 28.445 28.738 0.216 0.000 0.898 119 Q HN 0.340 nan 8.270 nan 0.000 0.426 120 V N 1.248 121.199 119.914 0.061 0.000 2.255 120 V HA -0.333 3.787 4.120 -0.001 0.000 0.247 120 V C 2.338 178.450 176.094 0.030 0.000 1.051 120 V CA 1.994 64.313 62.300 0.031 0.000 1.018 120 V CB -1.099 30.736 31.823 0.019 0.000 0.641 120 V HN 0.436 nan 8.190 nan 0.000 0.445 121 A N -0.576 122.268 122.820 0.039 0.000 1.908 121 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 121 A C 2.184 179.793 177.584 0.042 0.000 1.181 121 A CA 2.150 54.208 52.037 0.035 0.000 0.627 121 A CB -0.466 18.555 19.000 0.036 0.000 0.818 121 A HN 0.669 nan 8.150 nan 0.000 0.445 122 E N -0.417 119.827 120.200 0.073 0.000 2.028 122 E HA -0.070 4.279 4.350 -0.001 0.000 0.190 122 E C 2.077 178.706 176.600 0.049 0.000 0.984 122 E CA 1.080 57.535 56.400 0.090 0.000 0.800 122 E CB -0.262 29.558 29.700 0.200 0.000 0.758 122 E HN 0.599 nan 8.360 nan 0.000 0.448 123 L N 0.879 122.106 121.223 0.008 0.000 2.027 123 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 123 L C 2.400 179.268 176.870 -0.004 0.000 1.074 123 L CA 0.583 55.405 54.840 -0.031 0.000 0.745 123 L CB -0.262 41.739 42.059 -0.098 0.000 0.898 123 L HN 0.190 nan 8.230 nan 0.000 0.433 124 I N -0.091 120.475 120.570 -0.006 0.000 2.406 124 I HA -0.085 4.084 4.170 -0.001 0.000 0.249 124 I C 2.634 178.746 176.117 -0.007 0.000 1.122 124 I CA 1.342 62.633 61.300 -0.015 0.000 1.431 124 I CB -1.979 36.011 38.000 -0.017 0.000 1.087 124 I HN 0.204 nan 8.210 nan 0.000 0.424 125 G N 1.639 110.443 108.800 0.005 0.000 2.480 125 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.216 125 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.216 125 G C 1.754 176.658 174.900 0.006 0.000 1.200 125 G CA 2.088 47.194 45.100 0.009 0.000 0.782 125 G HN 0.458 nan 8.290 nan 0.000 0.554 126 T N -0.868 113.693 114.554 0.012 0.000 2.746 126 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 126 T C 2.049 176.755 174.700 0.009 0.000 1.039 126 T CA 1.504 63.612 62.100 0.015 0.000 1.142 126 T CB -0.285 68.612 68.868 0.048 0.000 0.866 126 T HN 0.223 nan 8.240 nan 0.000 0.444 127 N N 1.144 119.844 118.700 0.001 0.000 2.416 127 N HA 0.286 5.026 4.740 -0.001 0.000 0.177 127 N C 1.646 177.132 175.510 -0.040 0.000 1.036 127 N CA 1.058 54.090 53.050 -0.031 0.000 0.901 127 N CB 0.245 38.683 38.487 -0.082 0.000 0.976 127 N HN 0.662 nan 8.380 nan 0.000 0.444 128 A N -0.054 122.753 122.820 -0.021 0.000 1.773 128 A HA 0.209 4.529 4.320 -0.001 0.000 0.210 128 A C 1.661 179.267 177.584 0.037 0.000 1.775 128 A CA -0.119 51.912 52.037 -0.010 0.000 1.157 128 A CB 0.114 19.092 19.000 -0.038 0.000 1.119 128 A HN -0.045 nan 8.150 nan 0.000 0.501 129 I N 1.192 121.783 120.570 0.035 0.000 2.286 129 I HA -0.096 4.073 4.170 -0.001 0.000 0.245 129 I C 2.872 179.077 176.117 0.147 0.000 1.104 129 I CA 1.678 63.038 61.300 0.099 0.000 1.397 129 I CB -1.702 36.333 38.000 0.058 0.000 1.072 129 I HN 0.339 nan 8.210 nan 0.000 0.417 130 A N 1.798 124.654 122.820 0.060 0.000 1.877 130 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 130 A C 0.260 177.851 177.584 0.011 0.000 1.186 130 A CA 1.668 53.715 52.037 0.018 0.000 0.620 130 A CB -2.037 16.944 19.000 -0.031 0.000 0.822 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 P HA -0.189 nan 4.420 nan 0.000 0.216 131 P C 1.474 178.802 177.300 0.048 0.000 1.150 131 P CA 1.277 64.380 63.100 0.006 0.000 0.843 131 P CB -0.164 31.538 31.700 0.004 0.000 0.787 132 F N 0.166 120.091 119.950 -0.043 0.000 2.102 132 F HA -0.168 4.359 4.527 0.001 0.000 0.298 132 F C 1.880 177.666 175.800 -0.023 0.000 1.105 132 F CA 1.548 59.529 58.000 -0.031 0.000 1.239 132 F CB -0.983 38.001 39.000 -0.027 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.119 121.001 121.223 -0.171 0.000 2.056 133 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 133 L C 2.504 179.260 176.870 -0.190 0.000 1.078 133 L CA 1.029 55.706 54.840 -0.272 0.000 0.749 133 L CB -0.782 41.234 42.059 -0.072 0.000 0.901 133 L HN 0.228 nan 8.230 nan 0.000 0.433 134 L N -0.819 120.340 121.223 -0.105 0.000 2.083 134 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 134 L C 2.632 179.480 176.870 -0.036 0.000 1.083 134 L CA 1.395 56.200 54.840 -0.058 0.000 0.752 134 L CB -0.813 41.211 42.059 -0.059 0.000 0.899 134 L HN 0.254 nan 8.230 nan 0.000 0.433 135 T N -0.470 114.029 114.554 -0.093 0.000 2.708 135 T HA -0.282 4.068 4.350 -0.001 0.000 0.266 135 T C 1.858 176.516 174.700 -0.070 0.000 1.037 135 T CA 1.597 63.653 62.100 -0.074 0.000 1.146 135 T CB -0.192 68.621 68.868 -0.092 0.000 0.865 135 T HN 0.257 nan 8.240 nan 0.000 0.435 136 M N 0.824 120.284 119.600 -0.233 0.000 2.073 136 M HA -0.167 4.312 4.480 -0.001 0.000 0.258 136 M C 2.570 178.793 176.300 -0.128 0.000 1.070 136 M CA 1.833 56.985 55.300 -0.246 0.000 1.103 136 M CB -0.292 32.060 32.600 -0.414 0.000 1.321 136 M HN 0.252 nan 8.290 nan 0.000 0.405 137 S N -0.459 115.188 115.700 -0.089 0.000 2.383 137 S HA -0.183 4.287 4.470 -0.001 0.000 0.227 137 S C 1.702 176.317 174.600 0.025 0.000 1.026 137 S CA 1.332 59.507 58.200 -0.043 0.000 0.981 137 S CB -0.573 62.614 63.200 -0.022 0.000 0.818 137 S HN 0.577 nan 8.310 nan 0.000 0.472 138 F N 2.203 122.123 119.950 -0.051 0.000 2.095 138 F HA -0.037 4.489 4.527 -0.000 0.000 0.298 138 F C 2.290 178.074 175.800 -0.028 0.000 1.104 138 F CA 1.529 59.534 58.000 0.009 0.000 1.232 138 F CB -0.775 38.221 39.000 -0.007 0.000 0.987 138 F HN 0.278 nan 8.300 nan 0.000 0.475 139 A N -0.382 122.481 122.820 0.071 0.000 1.898 139 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 139 A C 2.056 179.489 177.584 -0.251 0.000 1.181 139 A CA 1.572 53.537 52.037 -0.119 0.000 0.620 139 A CB -0.982 17.927 19.000 -0.152 0.000 0.819 139 A HN 0.508 nan 8.150 nan 0.000 0.442 140 Q N -0.239 119.442 119.800 -0.198 0.000 2.096 140 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 140 Q C 2.013 177.886 176.000 -0.212 0.000 0.982 140 Q CA 1.578 57.265 55.803 -0.194 0.000 0.850 140 Q CB -0.203 28.443 28.738 -0.154 0.000 0.901 140 Q HN 0.442 nan 8.270 nan 0.000 0.422 141 R N 0.114 120.465 120.500 -0.248 0.000 2.280 141 R HA 0.034 4.373 4.340 -0.001 0.000 0.207 141 R C 0.404 176.540 176.300 -0.274 0.000 1.043 141 R CA 0.358 56.240 56.100 -0.363 0.000 1.006 141 R CB -0.073 29.910 30.300 -0.529 0.000 0.885 141 R HN 0.395 nan 8.270 nan 0.000 0.467 153 N N 2.156 120.883 118.700 0.046 0.000 2.750 153 N HA 0.456 5.195 4.740 -0.001 0.000 0.253 153 N C -1.359 174.211 175.510 0.099 0.000 1.408 153 N CA -0.288 52.797 53.050 0.058 0.000 0.780 153 N CB 0.052 38.563 38.487 0.041 0.000 1.191 153 N HN 0.622 nan 8.380 nan 0.000 0.511 154 L N 1.352 122.650 121.223 0.125 0.000 2.305 154 L HA 0.568 4.908 4.340 -0.001 0.000 0.281 154 L C 0.507 177.476 176.870 0.165 0.000 1.085 154 L CA -0.381 54.587 54.840 0.214 0.000 0.813 154 L CB 1.096 43.308 42.059 0.256 0.000 1.157 154 L HN 0.529 nan 8.230 nan 0.000 0.436 155 S N 3.144 118.919 115.700 0.126 0.000 2.587 155 S HA 0.713 5.183 4.470 -0.001 0.000 0.269 155 S C -1.098 173.367 174.600 -0.226 0.000 1.154 155 S CA -0.906 57.275 58.200 -0.031 0.000 0.824 155 S CB 1.553 64.728 63.200 -0.042 0.000 1.118 155 S HN 0.414 nan 8.310 nan 0.000 0.462 156 I N 1.451 121.867 120.570 -0.256 0.000 2.509 156 I HA 0.628 4.797 4.170 -0.001 0.000 0.293 156 I C -1.134 174.869 176.117 -0.190 0.000 1.020 156 I CA -1.125 59.980 61.300 -0.325 0.000 1.088 156 I CB 2.212 39.998 38.000 -0.357 0.000 1.267 156 I HN 0.526 nan 8.210 nan 0.000 0.430 157 V N 5.171 124.981 119.914 -0.173 0.000 2.487 157 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 157 V C -0.531 175.501 176.094 -0.104 0.000 1.028 157 V CA -0.790 61.439 62.300 -0.117 0.000 0.860 157 V CB 1.789 33.551 31.823 -0.100 0.000 0.991 157 V HN 0.622 nan 8.190 nan 0.000 0.427 158 N N 4.239 122.888 118.700 -0.084 0.000 2.421 158 N HA 0.433 5.172 4.740 -0.001 0.000 0.285 158 N C -0.836 174.637 175.510 -0.062 0.000 1.027 158 N CA -0.604 52.403 53.050 -0.072 0.000 0.918 158 N CB 2.176 40.623 38.487 -0.068 0.000 1.152 158 N HN 0.416 nan 8.380 nan 0.000 0.485 159 L N 2.630 123.820 121.223 -0.056 0.000 2.342 159 L HA 0.220 4.560 4.340 -0.001 0.000 0.285 159 L C 0.678 177.510 176.870 -0.064 0.000 1.095 159 L CA -0.015 54.794 54.840 -0.052 0.000 0.843 159 L CB -0.538 41.498 42.059 -0.039 0.000 1.201 159 L HN 0.540 nan 8.230 nan 0.000 0.445 160 C N 2.478 121.735 119.300 -0.072 0.000 2.108 160 C HA 0.492 4.951 4.460 -0.001 0.000 0.348 160 C C 0.519 175.452 174.990 -0.096 0.000 2.883 160 C CA -0.447 58.513 59.018 -0.096 0.000 1.843 160 C CB 1.427 29.109 27.740 -0.096 0.000 2.291 160 C HN 0.761 nan 8.230 nan 0.000 0.353 161 D N -1.275 119.059 120.400 -0.110 0.000 2.763 161 D HA 0.439 5.079 4.640 -0.001 0.000 0.235 161 D C 0.233 176.479 176.300 -0.090 0.000 1.334 161 D CA -0.180 53.764 54.000 -0.093 0.000 0.950 161 D CB 1.493 42.235 40.800 -0.095 0.000 1.433 161 D HN 0.526 nan 8.370 nan 0.000 0.580 162 A N 3.967 126.745 122.820 -0.070 0.000 2.019 162 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 162 A C 1.548 179.101 177.584 -0.051 0.000 1.164 162 A CA 0.975 52.977 52.037 -0.058 0.000 0.644 162 A CB -0.236 18.737 19.000 -0.045 0.000 0.805 162 A HN 0.583 nan 8.150 nan 0.000 0.449 163 M N -0.438 119.131 119.600 -0.051 0.000 2.530 163 M HA 0.140 4.619 4.480 -0.001 0.000 0.231 163 M C 1.578 177.864 176.300 -0.022 0.000 1.180 163 M CA 0.072 55.352 55.300 -0.032 0.000 0.985 163 M CB -0.629 31.946 32.600 -0.041 0.000 1.623 163 M HN 0.234 nan 8.290 nan 0.000 0.475 164 V N 1.227 121.105 119.914 -0.061 0.000 2.720 164 V HA -0.200 3.919 4.120 -0.001 0.000 0.256 164 V C 1.082 177.186 176.094 0.017 0.000 1.082 164 V CA 1.902 64.151 62.300 -0.084 0.000 1.101 164 V CB -0.121 31.539 31.823 -0.272 0.000 0.693 164 V HN 0.366 nan 8.190 nan 0.000 0.479 165 D N -0.611 119.808 120.400 0.032 0.000 2.363 165 D HA 0.152 4.792 4.640 -0.001 0.000 0.214 165 D C 0.456 176.802 176.300 0.077 0.000 1.093 165 D CA 0.167 54.230 54.000 0.105 0.000 0.837 165 D CB 0.496 41.353 40.800 0.093 0.000 0.948 165 D HN 0.528 nan 8.370 nan 0.000 0.507 166 Q N 1.391 121.226 119.800 0.058 0.000 3.122 166 Q HA 0.221 4.560 4.340 -0.001 0.000 0.282 166 Q C -2.446 173.588 176.000 0.056 0.000 0.947 166 Q CA -1.364 54.473 55.803 0.056 0.000 0.812 166 Q CB 2.135 30.901 28.738 0.046 0.000 1.333 166 Q HN 0.030 nan 8.270 nan 0.000 0.430 167 P HA 0.057 nan 4.420 nan 0.000 0.271 167 P C -0.379 176.973 177.300 0.086 0.000 1.218 167 P CA -0.296 62.859 63.100 0.092 0.000 0.780 167 P CB 0.936 32.707 31.700 0.117 0.000 0.901 168 C N 3.340 122.684 119.300 0.073 0.000 2.527 168 C HA 0.260 4.720 4.460 -0.001 0.000 0.396 168 C C 1.092 176.222 174.990 0.234 0.000 1.289 168 C CA -0.382 58.686 59.018 0.083 0.000 2.047 168 C CB -0.620 27.042 27.740 -0.130 0.000 2.568 168 C HN 0.618 nan 8.230 nan 0.000 0.573 169 M N 3.843 123.570 119.600 0.211 0.000 2.274 169 M HA 0.269 4.749 4.480 -0.001 0.000 0.377 169 M C 0.988 177.449 176.300 0.268 0.000 1.428 169 M CA 1.361 56.782 55.300 0.202 0.000 0.907 169 M CB -0.654 32.044 32.600 0.165 0.000 1.974 169 M HN 1.181 nan 8.290 nan 0.000 0.479 170 A N 4.023 126.933 122.820 0.149 0.000 3.168 170 A HA -0.216 4.104 4.320 -0.001 0.000 0.249 170 A C 0.320 177.808 177.584 -0.159 0.000 1.280 170 A CA 1.139 53.170 52.037 -0.010 0.000 1.128 170 A CB -2.602 16.343 19.000 -0.091 0.000 1.160 170 A HN 0.797 nan 8.150 nan 0.000 0.900 171 F N 0.521 120.487 119.950 0.027 0.000 2.855 171 F HA 0.304 4.830 4.527 -0.002 0.000 0.317 171 F C 1.742 177.597 175.800 0.091 0.000 1.169 171 F CA 0.716 58.743 58.000 0.045 0.000 1.299 171 F CB 0.390 39.433 39.000 0.072 0.000 0.962 171 F HN 0.158 nan 8.300 nan 0.000 0.506 172 S N 0.398 116.186 115.700 0.147 0.000 2.359 172 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 172 S C 2.234 176.893 174.600 0.098 0.000 1.039 172 S CA 1.521 59.786 58.200 0.108 0.000 1.042 172 S CB -0.275 62.956 63.200 0.052 0.000 0.915 172 S HN 0.442 nan 8.310 nan 0.000 0.439 173 L N -0.475 120.792 121.223 0.073 0.000 2.027 173 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 173 L C 2.350 179.268 176.870 0.081 0.000 1.074 173 L CA 1.575 56.444 54.840 0.048 0.000 0.745 173 L CB -0.553 41.513 42.059 0.012 0.000 0.898 173 L HN 0.353 nan 8.230 nan 0.000 0.433 174 Y N 0.986 121.302 120.300 0.027 0.000 2.128 174 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 174 Y C 2.563 178.524 175.900 0.101 0.000 1.154 174 Y CA 2.117 60.267 58.100 0.083 0.000 1.149 174 Y CB -0.485 38.115 38.460 0.234 0.000 0.976 174 Y HN 0.229 nan 8.280 nan 0.000 0.505 175 N N -0.132 118.658 118.700 0.150 0.000 2.104 175 N HA -0.234 4.506 4.740 -0.001 0.000 0.190 175 N C 1.829 177.348 175.510 0.016 0.000 1.024 175 N CA 1.912 54.994 53.050 0.054 0.000 0.853 175 N CB -0.211 38.376 38.487 0.167 0.000 1.008 175 N HN 0.466 nan 8.380 nan 0.000 0.424 176 M N 0.147 119.763 119.600 0.025 0.000 2.117 176 M HA -0.072 4.408 4.480 -0.001 0.000 0.262 176 M C 2.362 178.649 176.300 -0.021 0.000 1.065 176 M CA 1.697 57.005 55.300 0.012 0.000 1.114 176 M CB -0.482 32.116 32.600 -0.003 0.000 1.361 176 M HN 0.212 nan 8.290 nan 0.000 0.408 177 G N 0.427 109.179 108.800 -0.079 0.000 2.421 177 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 177 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 177 G C 1.679 176.484 174.900 -0.158 0.000 1.171 177 G CA 0.761 45.792 45.100 -0.114 0.000 0.775 177 G HN 0.233 nan 8.290 nan 0.000 0.543 178 K N 0.062 120.298 120.400 -0.274 0.000 2.148 178 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 178 K C 2.061 178.559 176.600 -0.169 0.000 1.050 178 K CA 0.597 56.721 56.287 -0.271 0.000 0.942 178 K CB -0.531 31.723 32.500 -0.409 0.000 0.724 178 K HN 0.380 nan 8.250 nan 0.000 0.446 179 H N 0.604 119.596 119.070 -0.130 0.000 2.353 179 H HA -0.007 4.550 4.556 0.001 0.000 0.300 179 H C 1.868 177.152 175.328 -0.074 0.000 1.090 179 H CA 1.538 57.536 56.048 -0.083 0.000 1.327 179 H CB 0.199 29.924 29.762 -0.061 0.000 1.383 179 H HN 0.169 nan 8.280 nan 0.000 0.508 180 A N 0.896 123.744 122.820 0.047 0.000 1.940 180 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 180 A C 2.494 180.063 177.584 -0.025 0.000 1.176 180 A CA 1.410 53.445 52.037 -0.004 0.000 0.631 180 A CB -0.746 18.233 19.000 -0.035 0.000 0.814 180 A HN 0.328 nan 8.150 nan 0.000 0.446 181 L N -0.198 120.995 121.223 -0.050 0.000 2.093 181 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 181 L C 2.399 179.236 176.870 -0.054 0.000 1.085 181 L CA 1.613 56.420 54.840 -0.055 0.000 0.755 181 L CB -0.453 41.557 42.059 -0.082 0.000 0.904 181 L HN 0.165 nan 8.230 nan 0.000 0.435 182 V N 0.003 119.872 119.914 -0.075 0.000 2.287 182 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 182 V C 2.615 178.694 176.094 -0.024 0.000 1.053 182 V CA 1.928 64.188 62.300 -0.067 0.000 1.027 182 V CB -1.738 30.017 31.823 -0.113 0.000 0.646 182 V HN 0.616 nan 8.190 nan 0.000 0.447 183 G N -0.201 108.598 108.800 -0.002 0.000 2.446 183 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 183 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 183 G C 1.589 176.492 174.900 0.006 0.000 1.168 183 G CA 1.252 46.356 45.100 0.007 0.000 0.771 183 G HN 0.448 nan 8.290 nan 0.000 0.551 184 L N 1.002 122.229 121.223 0.006 0.000 2.017 184 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 184 L C 2.916 179.799 176.870 0.021 0.000 1.073 184 L CA 2.699 57.559 54.840 0.034 0.000 0.745 184 L CB -1.067 41.023 42.059 0.052 0.000 0.894 184 L HN 0.203 nan 8.230 nan 0.000 0.432 185 T N -0.569 113.982 114.554 -0.005 0.000 2.684 185 T HA -0.253 4.097 4.350 -0.001 0.000 0.267 185 T C 1.827 176.521 174.700 -0.010 0.000 1.036 185 T CA 2.055 64.145 62.100 -0.018 0.000 1.148 185 T CB -0.245 68.603 68.868 -0.034 0.000 0.863 185 T HN 0.509 nan 8.240 nan 0.000 0.436 186 Q N 0.408 120.205 119.800 -0.005 0.000 2.083 186 Q HA 0.003 4.342 4.340 -0.001 0.000 0.198 186 Q C 2.824 178.830 176.000 0.010 0.000 0.969 186 Q CA 1.205 57.008 55.803 -0.001 0.000 0.838 186 Q CB -0.136 28.602 28.738 -0.001 0.000 0.900 186 Q HN 0.379 nan 8.270 nan 0.000 0.436 187 S N 0.987 116.699 115.700 0.020 0.000 2.359 187 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 187 S C 2.076 176.703 174.600 0.045 0.000 1.035 187 S CA 1.207 59.427 58.200 0.034 0.000 1.018 187 S CB -0.310 62.917 63.200 0.045 0.000 0.876 187 S HN 0.502 nan 8.310 nan 0.000 0.448 188 A N 1.395 124.243 122.820 0.046 0.000 1.930 188 A HA 0.202 4.522 4.320 -0.001 0.000 0.217 188 A C 2.332 179.937 177.584 0.035 0.000 1.175 188 A CA 1.549 53.613 52.037 0.046 0.000 0.627 188 A CB -1.009 18.010 19.000 0.032 0.000 0.815 188 A HN 0.499 nan 8.150 nan 0.000 0.443 189 A N -0.018 122.811 122.820 0.015 0.000 1.883 189 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 189 A C 2.182 179.775 177.584 0.015 0.000 1.186 189 A CA 1.628 53.668 52.037 0.005 0.000 0.624 189 A CB -0.594 18.397 19.000 -0.014 0.000 0.822 189 A HN 0.473 nan 8.150 nan 0.000 0.444 190 L N -1.320 119.914 121.223 0.019 0.000 2.044 190 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 190 L C 2.695 179.593 176.870 0.046 0.000 1.075 190 L CA 1.840 56.692 54.840 0.021 0.000 0.747 190 L CB -0.540 41.529 42.059 0.017 0.000 0.903 190 L HN 0.595 nan 8.230 nan 0.000 0.435 191 E N 0.397 120.638 120.200 0.068 0.000 2.152 191 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 191 E C 2.083 178.794 176.600 0.185 0.000 0.983 191 E CA 0.702 57.166 56.400 0.107 0.000 0.818 191 E CB 0.181 29.941 29.700 0.101 0.000 0.758 191 E HN 0.461 nan 8.360 nan 0.000 0.467 192 L N -0.272 121.052 121.223 0.169 0.000 2.585 192 L HA 0.243 4.583 4.340 -0.001 0.000 0.226 192 L C 2.270 179.288 176.870 0.247 0.000 1.113 192 L CA 0.234 55.236 54.840 0.271 0.000 0.876 192 L CB 0.044 42.192 42.059 0.148 0.000 1.072 192 L HN 0.129 nan 8.230 nan 0.000 0.468 193 A N 1.551 124.443 122.820 0.119 0.000 1.917 193 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 193 A C -0.111 177.489 177.584 0.026 0.000 1.182 193 A CA 1.682 53.750 52.037 0.051 0.000 0.633 193 A CB -1.646 17.354 19.000 -0.001 0.000 0.819 193 A HN 0.283 nan 8.150 nan 0.000 0.448 194 P HA -0.114 nan 4.420 nan 0.000 0.222 194 P C 0.328 177.461 177.300 -0.279 0.000 1.147 194 P CA 0.957 63.939 63.100 -0.198 0.000 0.790 194 P CB -0.177 31.318 31.700 -0.343 0.000 0.780 195 Y N -1.726 118.583 120.300 0.016 0.000 2.466 195 Y HA 0.355 4.904 4.550 -0.001 0.000 0.272 195 Y C 1.870 177.788 175.900 0.029 0.000 1.169 195 Y CA 0.345 58.458 58.100 0.022 0.000 1.285 195 Y CB -0.555 37.923 38.460 0.029 0.000 1.078 195 Y HN -0.039 nan 8.280 nan 0.000 0.523 196 G N 1.168 110.048 108.800 0.132 0.000 2.153 196 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.252 196 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.252 196 G C -0.029 174.941 174.900 0.116 0.000 0.994 196 G CA 0.111 45.267 45.100 0.094 0.000 0.698 196 G HN 0.366 nan 8.290 nan 0.000 0.521 197 I N 1.049 121.714 120.570 0.158 0.000 2.304 197 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 197 I C 1.034 177.203 176.117 0.086 0.000 1.018 197 I CA -0.657 60.740 61.300 0.162 0.000 1.260 197 I CB 0.767 38.907 38.000 0.235 0.000 1.390 197 I HN 0.046 nan 8.210 nan 0.000 0.475 198 R N 4.905 125.430 120.500 0.041 0.000 2.459 198 R HA 0.672 5.012 4.340 -0.001 0.000 0.281 198 R C -1.033 175.245 176.300 -0.036 0.000 1.050 198 R CA -0.682 55.412 56.100 -0.011 0.000 1.055 198 R CB 1.630 31.909 30.300 -0.035 0.000 1.045 198 R HN 0.333 nan 8.270 nan 0.000 0.495 199 V N 3.230 123.116 119.914 -0.045 0.000 2.524 199 V HA 0.350 4.470 4.120 -0.001 0.000 0.297 199 V C -0.612 175.448 176.094 -0.056 0.000 1.035 199 V CA -0.887 61.376 62.300 -0.062 0.000 0.867 199 V CB 1.493 33.288 31.823 -0.046 0.000 1.004 199 V HN 0.797 nan 8.190 nan 0.000 0.426 200 N N 2.103 120.763 118.700 -0.066 0.000 2.697 200 N HA 0.771 5.511 4.740 -0.001 0.000 0.272 200 N C -0.336 175.144 175.510 -0.051 0.000 1.381 200 N CA -0.383 52.637 53.050 -0.050 0.000 0.797 200 N CB 2.849 41.308 38.487 -0.046 0.000 1.523 200 N HN 0.794 nan 8.380 nan 0.000 0.518 201 G N -0.524 108.254 108.800 -0.036 0.000 2.563 201 G HA2 0.597 4.557 3.960 -0.001 0.000 0.302 201 G HA3 0.597 4.557 3.960 -0.001 0.000 0.302 201 G C -1.355 173.531 174.900 -0.024 0.000 1.301 201 G CA -0.316 44.760 45.100 -0.040 0.000 0.965 201 G HN 0.249 nan 8.290 nan 0.000 0.480 202 V N 0.472 120.368 119.914 -0.029 0.000 2.487 202 V HA 0.723 4.843 4.120 -0.001 0.000 0.298 202 V C 0.082 176.155 176.094 -0.036 0.000 1.028 202 V CA -0.701 61.587 62.300 -0.020 0.000 0.860 202 V CB 1.610 33.425 31.823 -0.013 0.000 0.991 202 V HN 1.161 nan 8.190 nan 0.000 0.427 203 A N 7.242 130.041 122.820 -0.035 0.000 2.431 203 A HA 0.837 5.156 4.320 -0.001 0.000 0.318 203 A C -2.822 174.734 177.584 -0.047 0.000 1.330 203 A CA -1.631 50.377 52.037 -0.049 0.000 0.804 203 A CB 0.752 19.720 19.000 -0.054 0.000 1.135 203 A HN 0.593 nan 8.150 nan 0.000 0.483 204 P HA 0.322 nan 4.420 nan 0.000 0.274 204 P C 0.959 178.220 177.300 -0.066 0.000 1.237 204 P CA 0.179 63.245 63.100 -0.057 0.000 0.793 204 P CB 1.362 33.021 31.700 -0.067 0.000 0.977 205 G N 0.267 109.031 108.800 -0.060 0.000 2.651 205 G HA2 0.178 4.138 3.960 -0.001 0.000 0.226 205 G HA3 0.178 4.138 3.960 -0.001 0.000 0.226 205 G C -0.417 174.429 174.900 -0.090 0.000 1.542 205 G CA 0.264 45.326 45.100 -0.064 0.000 0.868 205 G HN 0.516 nan 8.290 nan 0.000 0.588 206 V N 0.695 120.569 119.914 -0.066 0.000 2.444 206 V HA 0.685 4.804 4.120 -0.001 0.000 0.294 206 V C -0.137 175.925 176.094 -0.054 0.000 1.022 206 V CA -0.045 62.210 62.300 -0.076 0.000 0.850 206 V CB 1.459 33.258 31.823 -0.040 0.000 0.992 206 V HN 0.499 nan 8.190 nan 0.000 0.426 207 S N 5.359 121.016 115.700 -0.072 0.000 3.986 207 S HA 0.610 5.079 4.470 -0.001 0.000 0.228 207 S C -0.183 174.389 174.600 -0.047 0.000 1.044 207 S CA -0.729 57.441 58.200 -0.051 0.000 1.556 207 S CB 0.554 63.720 63.200 -0.056 0.000 1.056 207 S HN 0.667 nan 8.310 nan 0.000 0.715 208 L N 3.154 124.351 121.223 -0.043 0.000 2.601 208 L HA 0.103 4.443 4.340 -0.001 0.000 0.277 208 L C -0.162 176.684 176.870 -0.041 0.000 1.219 208 L CA -0.362 54.460 54.840 -0.030 0.000 0.915 208 L CB -0.155 41.891 42.059 -0.023 0.000 1.160 208 L HN 0.463 nan 8.230 nan 0.000 0.494 209 L N 5.148 126.363 121.223 -0.013 0.000 2.436 209 L HA 0.321 4.661 4.340 -0.001 0.000 0.265 209 L C -1.709 175.168 176.870 0.012 0.000 1.168 209 L CA -1.469 53.369 54.840 -0.004 0.000 0.815 209 L CB 0.067 42.152 42.059 0.044 0.000 1.109 209 L HN 0.360 nan 8.230 nan 0.000 0.462 210 P HA -0.001 nan 4.420 nan 0.000 0.266 210 P C 1.091 178.430 177.300 0.065 0.000 1.195 210 P CA -0.244 62.898 63.100 0.069 0.000 0.768 210 P CB 0.468 32.247 31.700 0.131 0.000 0.838 211 V N 0.982 120.931 119.914 0.059 0.000 2.490 211 V HA -0.211 3.909 4.120 -0.001 0.000 0.250 211 V C 1.804 177.930 176.094 0.052 0.000 1.061 211 V CA 1.928 64.257 62.300 0.049 0.000 1.064 211 V CB -2.007 29.840 31.823 0.041 0.000 0.670 211 V HN 0.531 nan 8.190 nan 0.000 0.461 212 A N -0.446 122.411 122.820 0.062 0.000 2.235 212 A HA 0.302 4.622 4.320 -0.001 0.000 0.208 212 A C 1.341 178.965 177.584 0.068 0.000 1.172 212 A CA 0.505 52.577 52.037 0.058 0.000 0.786 212 A CB -0.440 18.595 19.000 0.057 0.000 0.804 212 A HN 0.634 nan 8.150 nan 0.000 0.479 213 M N 0.983 120.632 119.600 0.081 0.000 2.185 213 M HA 0.437 4.917 4.480 -0.001 0.000 0.357 213 M C 0.627 176.977 176.300 0.084 0.000 1.260 213 M CA -0.198 55.162 55.300 0.100 0.000 1.124 213 M CB 0.692 33.368 32.600 0.127 0.000 1.600 213 M HN 0.271 nan 8.290 nan 0.000 0.467 214 G N 2.630 111.480 108.800 0.083 0.000 2.554 214 G HA2 0.007 3.967 3.960 -0.001 0.000 0.238 214 G HA3 0.007 3.967 3.960 -0.001 0.000 0.238 214 G C 0.365 175.303 174.900 0.063 0.000 1.259 214 G CA -0.325 44.812 45.100 0.062 0.000 0.843 214 G HN 0.951 nan 8.290 nan 0.000 0.582 215 E N 0.404 120.630 120.200 0.044 0.000 2.110 215 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 215 E C 2.090 178.708 176.600 0.029 0.000 0.988 215 E CA 1.809 58.232 56.400 0.037 0.000 0.804 215 E CB -0.111 29.604 29.700 0.025 0.000 0.745 215 E HN 0.736 nan 8.360 nan 0.000 0.458 216 E N -0.025 120.187 120.200 0.019 0.000 2.077 216 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 216 E C 1.966 178.555 176.600 -0.019 0.000 0.989 216 E CA 1.180 57.578 56.400 -0.004 0.000 0.800 216 E CB -0.081 29.614 29.700 -0.008 0.000 0.746 216 E HN 0.389 nan 8.360 nan 0.000 0.452 217 E N 0.381 120.592 120.200 0.018 0.000 2.106 217 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 217 E C 1.927 178.583 176.600 0.094 0.000 0.984 217 E CA 0.795 57.210 56.400 0.024 0.000 0.806 217 E CB 0.177 29.967 29.700 0.150 0.000 0.750 217 E HN 0.123 nan 8.360 nan 0.000 0.458 218 K N 0.544 121.031 120.400 0.145 0.000 2.063 218 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 218 K C 1.831 178.496 176.600 0.108 0.000 1.048 218 K CA 1.603 57.995 56.287 0.175 0.000 0.928 218 K CB -0.072 32.495 32.500 0.112 0.000 0.713 218 K HN 0.106 nan 8.250 nan 0.000 0.442 219 D N 0.636 121.054 120.400 0.030 0.000 2.144 219 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 219 D C 1.766 178.032 176.300 -0.056 0.000 0.984 219 D CA 0.986 54.983 54.000 -0.004 0.000 0.834 219 D CB -0.047 40.742 40.800 -0.019 0.000 0.955 219 D HN 0.171 nan 8.370 nan 0.000 0.465 220 K N -0.090 120.215 120.400 -0.158 0.000 2.044 220 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 220 K C 2.163 178.571 176.600 -0.321 0.000 1.049 220 K CA 1.374 57.462 56.287 -0.333 0.000 0.927 220 K CB -0.285 31.866 32.500 -0.582 0.000 0.713 220 K HN 0.216 nan 8.250 nan 0.000 0.443 221 W N 0.682 121.981 121.300 -0.003 0.000 2.409 221 W HA 0.021 4.680 4.660 -0.001 0.000 0.299 221 W C 2.467 178.977 176.519 -0.015 0.000 1.203 221 W CA 0.353 57.692 57.345 -0.009 0.000 1.298 221 W CB -0.128 29.326 29.460 -0.010 0.000 1.127 221 W HN 0.059 nan 8.180 nan 0.000 0.528 222 R N 0.577 121.184 120.500 0.177 0.000 2.103 222 R HA -0.148 4.192 4.340 -0.001 0.000 0.242 222 R C 2.055 178.386 176.300 0.052 0.000 1.142 222 R CA 1.567 57.723 56.100 0.093 0.000 0.960 222 R CB -0.473 29.863 30.300 0.059 0.000 0.858 222 R HN 0.178 nan 8.270 nan 0.000 0.439 223 R N 0.515 121.027 120.500 0.021 0.000 2.285 223 R HA -0.064 4.276 4.340 -0.001 0.000 0.213 223 R C 1.625 177.925 176.300 0.001 0.000 1.068 223 R CA 0.813 56.911 56.100 -0.004 0.000 1.004 223 R CB 0.045 30.325 30.300 -0.034 0.000 0.873 223 R HN 0.222 nan 8.270 nan 0.000 0.467 224 K N 0.282 120.700 120.400 0.030 0.000 2.365 224 K HA 0.057 4.377 4.320 -0.001 0.000 0.197 224 K C 0.235 176.851 176.600 0.027 0.000 1.042 224 K CA 0.308 56.617 56.287 0.037 0.000 0.987 224 K CB 0.500 33.061 32.500 0.100 0.000 0.779 224 K HN -0.073 nan 8.250 nan 0.000 0.484 225 V N 3.356 123.288 119.914 0.029 0.000 2.415 225 V HA 0.031 4.151 4.120 -0.001 0.000 0.267 225 V C -1.705 174.389 176.094 -0.000 0.000 1.042 225 V CA -1.113 61.196 62.300 0.015 0.000 1.000 225 V CB 0.930 32.764 31.823 0.018 0.000 1.015 225 V HN 0.027 nan 8.190 nan 0.000 0.478 226 P HA -0.106 nan 4.420 nan 0.000 0.215 226 P C 0.606 177.899 177.300 -0.011 0.000 1.153 226 P CA 0.605 63.696 63.100 -0.015 0.000 0.853 226 P CB 0.184 31.873 31.700 -0.020 0.000 0.788 227 L N -0.186 121.031 121.223 -0.009 0.000 2.404 227 L HA 0.422 4.762 4.340 -0.001 0.000 0.277 227 L C 1.139 178.005 176.870 -0.007 0.000 1.184 227 L CA 0.502 55.336 54.840 -0.009 0.000 1.013 227 L CB -1.250 40.802 42.059 -0.011 0.000 1.318 227 L HN 0.312 nan 8.230 nan 0.000 0.435 228 G N 2.710 111.506 108.800 -0.006 0.000 2.195 228 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 228 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 228 G C 0.607 175.506 174.900 -0.001 0.000 0.984 228 G CA -0.052 45.046 45.100 -0.004 0.000 0.633 228 G HN 0.548 nan 8.290 nan 0.000 0.525 229 R N -0.997 119.504 120.500 0.000 0.000 3.416 229 R HA -0.205 4.135 4.340 -0.001 0.000 0.263 229 R C 0.699 177.006 176.300 0.010 0.000 1.053 229 R CA 2.042 58.144 56.100 0.004 0.000 0.705 229 R CB -2.359 27.940 30.300 -0.001 0.000 1.124 229 R HN 1.301 nan 8.270 nan 0.000 0.444 230 R N -0.824 119.683 120.500 0.012 0.000 2.739 230 R HA 0.406 4.745 4.340 -0.001 0.000 0.271 230 R C -0.186 176.124 176.300 0.016 0.000 1.010 230 R CA -1.184 54.925 56.100 0.016 0.000 0.897 230 R CB 1.500 31.805 30.300 0.009 0.000 1.236 230 R HN 0.039 nan 8.270 nan 0.000 0.466 231 E N 1.845 122.056 120.200 0.018 0.000 2.374 231 E HA 0.334 4.683 4.350 -0.001 0.000 0.260 231 E C -0.493 176.106 176.600 -0.002 0.000 1.101 231 E CA -0.450 55.955 56.400 0.009 0.000 0.907 231 E CB 1.048 30.754 29.700 0.010 0.000 1.014 231 E HN 0.658 nan 8.360 nan 0.000 0.427 232 A N 2.108 124.921 122.820 -0.011 0.000 2.462 232 A HA 0.248 4.567 4.320 -0.001 0.000 0.243 232 A C 0.552 178.129 177.584 -0.013 0.000 1.076 232 A CA 0.084 52.113 52.037 -0.014 0.000 0.773 232 A CB -0.117 18.871 19.000 -0.021 0.000 1.010 232 A HN 0.726 nan 8.150 nan 0.000 0.493 233 S N 1.682 117.377 115.700 -0.009 0.000 2.600 233 S HA 0.446 4.916 4.470 -0.001 0.000 0.265 233 S C 1.319 175.912 174.600 -0.011 0.000 1.325 233 S CA -0.156 58.039 58.200 -0.008 0.000 1.002 233 S CB 1.098 64.295 63.200 -0.004 0.000 0.921 233 S HN 1.595 nan 8.310 nan 0.000 0.554 234 A N 0.597 123.411 122.820 -0.009 0.000 1.940 234 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 234 A C 2.127 179.707 177.584 -0.007 0.000 1.176 234 A CA 1.746 53.777 52.037 -0.010 0.000 0.631 234 A CB -1.191 17.804 19.000 -0.007 0.000 0.814 234 A HN 1.021 nan 8.150 nan 0.000 0.446 235 E N -0.369 119.829 120.200 -0.003 0.000 2.110 235 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 235 E C 2.122 178.722 176.600 -0.000 0.000 0.988 235 E CA 1.436 57.836 56.400 0.001 0.000 0.804 235 E CB -0.155 29.547 29.700 0.003 0.000 0.745 235 E HN 0.780 nan 8.360 nan 0.000 0.458 236 Q N -0.157 119.640 119.800 -0.004 0.000 2.119 236 Q HA -0.148 4.192 4.340 -0.001 0.000 0.201 236 Q C 2.224 178.220 176.000 -0.007 0.000 0.972 236 Q CA 1.062 56.861 55.803 -0.007 0.000 0.847 236 Q CB 0.050 28.782 28.738 -0.011 0.000 0.903 236 Q HN 0.374 nan 8.270 nan 0.000 0.433 237 I N 0.681 121.245 120.570 -0.010 0.000 2.179 237 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 237 I C 2.355 178.470 176.117 -0.004 0.000 1.088 237 I CA 1.337 62.630 61.300 -0.011 0.000 1.357 237 I CB -1.586 36.402 38.000 -0.020 0.000 1.051 237 I HN 0.122 nan 8.210 nan 0.000 0.409 238 A N 0.564 123.382 122.820 -0.003 0.000 1.940 238 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 238 A C 2.000 179.592 177.584 0.013 0.000 1.176 238 A CA 1.930 53.967 52.037 -0.001 0.000 0.631 238 A CB -0.644 18.356 19.000 -0.001 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.018 120.429 120.400 0.019 0.000 2.149 239 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 239 D C 2.187 178.529 176.300 0.070 0.000 0.990 239 D CA 1.596 55.618 54.000 0.036 0.000 0.839 239 D CB -0.316 40.494 40.800 0.018 0.000 0.948 239 D HN 0.454 nan 8.370 nan 0.000 0.460 240 A N 0.332 123.186 122.820 0.058 0.000 1.929 240 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 240 A C 2.525 180.183 177.584 0.124 0.000 1.176 240 A CA 0.769 52.870 52.037 0.107 0.000 0.628 240 A CB -0.507 18.529 19.000 0.061 0.000 0.816 240 A HN 0.128 nan 8.150 nan 0.000 0.444 241 V N 0.680 120.624 119.914 0.049 0.000 2.287 241 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 241 V C 2.430 178.524 176.094 0.000 0.000 1.053 241 V CA 1.804 64.106 62.300 0.004 0.000 1.027 241 V CB -0.683 31.120 31.823 -0.032 0.000 0.646 241 V HN 0.500 nan 8.190 nan 0.000 0.447 242 I N -0.331 120.254 120.570 0.026 0.000 2.208 242 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 242 I C 2.355 178.519 176.117 0.078 0.000 1.097 242 I CA 1.838 63.159 61.300 0.034 0.000 1.363 242 I CB -1.277 36.758 38.000 0.058 0.000 1.051 242 I HN 0.394 nan 8.210 nan 0.000 0.413 243 F N 1.715 121.663 119.950 -0.003 0.000 2.095 243 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 243 F C 2.378 178.183 175.800 0.008 0.000 1.104 243 F CA 1.658 59.662 58.000 0.007 0.000 1.232 243 F CB -0.617 38.384 39.000 0.003 0.000 0.987 243 F HN -0.062 nan 8.300 nan 0.000 0.475 244 L N 0.148 121.236 121.223 -0.224 0.000 2.083 244 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 244 L C 2.492 179.215 176.870 -0.244 0.000 1.083 244 L CA 1.359 56.013 54.840 -0.310 0.000 0.752 244 L CB -0.773 41.227 42.059 -0.100 0.000 0.899 244 L HN 0.311 nan 8.230 nan 0.000 0.433 245 V N -3.512 116.313 119.914 -0.149 0.000 3.306 245 V HA 0.033 4.153 4.120 -0.001 0.000 0.264 245 V C 1.438 177.509 176.094 -0.038 0.000 1.149 245 V CA 0.395 62.645 62.300 -0.083 0.000 1.143 245 V CB -0.614 31.158 31.823 -0.085 0.000 0.767 245 V HN 0.409 nan 8.190 nan 0.000 0.476 246 S N 0.635 116.279 115.700 -0.093 0.000 2.624 246 S HA 0.518 4.987 4.470 -0.001 0.000 0.263 246 S C 1.480 176.036 174.600 -0.074 0.000 1.287 246 S CA 0.167 58.343 58.200 -0.041 0.000 0.990 246 S CB 0.940 64.129 63.200 -0.019 0.000 0.950 246 S HN 0.645 nan 8.310 nan 0.000 0.561 247 G N 0.410 109.197 108.800 -0.022 0.000 2.498 247 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.219 247 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.219 247 G C 1.176 176.063 174.900 -0.022 0.000 1.119 247 G CA 0.583 45.674 45.100 -0.016 0.000 0.766 247 G HN 0.718 nan 8.290 nan 0.000 0.552 248 S N 0.150 115.833 115.700 -0.029 0.000 2.603 248 S HA 0.265 4.735 4.470 -0.001 0.000 0.229 248 S C 1.752 176.295 174.600 -0.095 0.000 0.972 248 S CA 0.630 58.845 58.200 0.025 0.000 0.935 248 S CB 0.166 63.480 63.200 0.191 0.000 0.769 248 S HN 0.561 nan 8.310 nan 0.000 0.536 249 A N 0.244 122.899 122.820 -0.276 0.000 2.610 249 A HA 0.331 4.651 4.320 -0.001 0.000 0.291 249 A C 1.219 178.727 177.584 -0.127 0.000 1.116 249 A CA -0.387 51.435 52.037 -0.358 0.000 0.963 249 A CB 0.085 18.617 19.000 -0.781 0.000 1.220 249 A HN 0.313 nan 8.150 nan 0.000 0.530 250 Q N -1.510 118.271 119.800 -0.032 0.000 2.436 250 Q HA -0.079 4.261 4.340 -0.001 0.000 0.209 250 Q C 0.777 176.834 176.000 0.094 0.000 0.965 250 Q CA 1.022 56.837 55.803 0.020 0.000 0.910 250 Q CB -0.091 28.667 28.738 0.034 0.000 0.980 250 Q HN 0.814 nan 8.270 nan 0.000 0.491 251 Y N -0.140 120.145 120.300 -0.025 0.000 2.458 251 Y HA 0.242 4.792 4.550 -0.001 0.000 0.256 251 Y C 0.061 175.957 175.900 -0.006 0.000 1.159 251 Y CA -0.296 57.800 58.100 -0.007 0.000 1.261 251 Y CB 0.733 39.197 38.460 0.007 0.000 1.119 251 Y HN -0.113 nan 8.280 nan 0.000 0.524 252 I N 1.001 121.575 120.570 0.008 0.000 2.304 252 I HA 0.246 4.416 4.170 -0.001 0.000 0.291 252 I C 0.043 176.114 176.117 -0.076 0.000 1.018 252 I CA -0.082 61.204 61.300 -0.024 0.000 1.260 252 I CB 1.157 39.156 38.000 -0.002 0.000 1.390 252 I HN -0.078 nan 8.210 nan 0.000 0.475 253 T N 3.595 118.094 114.554 -0.091 0.000 2.956 253 T HA 0.537 4.887 4.350 -0.001 0.000 0.312 253 T C 0.392 175.058 174.700 -0.057 0.000 1.151 253 T CA 0.327 62.381 62.100 -0.077 0.000 1.024 253 T CB 1.478 70.293 68.868 -0.089 0.000 1.140 253 T HN 0.937 nan 8.240 nan 0.000 0.473 254 G N 2.418 111.194 108.800 -0.040 0.000 2.159 254 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.256 254 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.256 254 G C 0.147 175.036 174.900 -0.019 0.000 0.977 254 G CA 0.393 45.477 45.100 -0.028 0.000 0.652 254 G HN 0.962 nan 8.290 nan 0.000 0.531 255 S N -0.189 115.503 115.700 -0.013 0.000 2.508 255 S HA 0.720 5.189 4.470 -0.001 0.000 0.284 255 S C 0.214 174.814 174.600 0.001 0.000 1.192 255 S CA -0.361 57.841 58.200 0.004 0.000 1.070 255 S CB 1.436 64.653 63.200 0.028 0.000 1.004 255 S HN 0.370 nan 8.310 nan 0.000 0.493 256 I N 3.480 124.049 120.570 -0.001 0.000 2.382 256 I HA 0.372 4.541 4.170 -0.001 0.000 0.285 256 I C -0.743 175.374 176.117 0.001 0.000 1.007 256 I CA -0.323 60.970 61.300 -0.010 0.000 1.142 256 I CB 1.020 39.001 38.000 -0.032 0.000 1.289 256 I HN 0.449 nan 8.210 nan 0.000 0.453 257 I N 6.732 127.310 120.570 0.014 0.000 2.312 257 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 257 I C 0.321 176.437 176.117 -0.002 0.000 1.031 257 I CA -0.604 60.708 61.300 0.020 0.000 1.293 257 I CB 0.538 38.571 38.000 0.055 0.000 1.403 257 I HN 0.442 nan 8.210 nan 0.000 0.484 258 K N 5.234 125.627 120.400 -0.011 0.000 2.368 258 K HA 0.295 4.614 4.320 -0.001 0.000 0.282 258 K C -0.557 176.031 176.600 -0.019 0.000 1.035 258 K CA -0.180 56.095 56.287 -0.020 0.000 0.973 258 K CB 1.234 33.722 32.500 -0.021 0.000 0.957 258 K HN 0.364 nan 8.250 nan 0.000 0.474 259 V N 4.303 124.203 119.914 -0.023 0.000 2.313 259 V HA 0.047 4.167 4.120 -0.001 0.000 0.262 259 V C -0.274 175.804 176.094 -0.026 0.000 1.011 259 V CA -0.430 61.855 62.300 -0.023 0.000 0.858 259 V CB 0.395 32.206 31.823 -0.020 0.000 1.104 259 V HN 0.903 nan 8.190 nan 0.000 0.456 260 D N 1.355 121.740 120.400 -0.024 0.000 2.539 260 D HA 0.148 4.788 4.640 -0.001 0.000 0.232 260 D C 1.335 177.624 176.300 -0.017 0.000 1.256 260 D CA 0.404 54.390 54.000 -0.024 0.000 0.810 260 D CB 0.643 41.427 40.800 -0.026 0.000 1.090 260 D HN 0.590 nan 8.370 nan 0.000 0.519 261 G N 0.576 109.366 108.800 -0.017 0.000 2.258 261 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.274 261 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.274 261 G C 1.271 176.163 174.900 -0.012 0.000 1.021 261 G CA 0.830 45.922 45.100 -0.014 0.000 0.798 261 G HN 1.457 nan 8.290 nan 0.000 0.507 262 G N -1.846 106.946 108.800 -0.013 0.000 2.176 262 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.253 262 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.253 262 G C 1.188 176.081 174.900 -0.011 0.000 0.979 262 G CA 1.048 46.141 45.100 -0.012 0.000 0.641 262 G HN 1.583 nan 8.290 nan 0.000 0.530 263 L N 2.243 123.461 121.223 -0.008 0.000 2.043 263 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 263 L C 2.933 179.802 176.870 -0.001 0.000 1.075 263 L CA 3.450 58.289 54.840 -0.002 0.000 0.752 263 L CB -0.673 41.387 42.059 0.001 0.000 0.891 263 L HN 0.836 nan 8.230 nan 0.000 0.432 264 S N -1.462 114.235 115.700 -0.005 0.000 2.469 264 S HA -0.119 4.351 4.470 -0.001 0.000 0.238 264 S C 1.784 176.389 174.600 0.008 0.000 0.998 264 S CA 1.176 59.376 58.200 0.000 0.000 0.957 264 S CB -0.797 62.399 63.200 -0.007 0.000 0.764 264 S HN 0.539 nan 8.310 nan 0.000 0.514 265 L N 1.302 122.527 121.223 0.003 0.000 2.558 265 L HA 0.271 4.610 4.340 -0.001 0.000 0.225 265 L C -0.009 176.862 176.870 0.002 0.000 1.128 265 L CA -0.181 54.665 54.840 0.009 0.000 0.868 265 L CB -0.033 42.029 42.059 0.004 0.000 1.006 265 L HN 0.166 nan 8.230 nan 0.000 0.454 266 V N 0.774 120.676 119.914 -0.020 0.000 2.432 266 V HA 0.055 4.175 4.120 -0.001 0.000 0.271 266 V C 0.243 176.304 176.094 -0.054 0.000 1.046 266 V CA -0.770 61.477 62.300 -0.088 0.000 0.945 266 V CB 0.307 32.076 31.823 -0.090 0.000 0.992 266 V HN 0.372 nan 8.190 nan 0.000 0.471 267 H N 3.570 122.656 119.070 0.026 0.000 2.660 267 H HA 0.696 5.252 4.556 -0.000 0.000 0.374 267 H C 0.501 175.849 175.328 0.033 0.000 1.291 267 H CA -0.017 56.047 56.048 0.028 0.000 1.437 267 H CB 0.286 30.061 29.762 0.022 0.000 1.509 267 H HN 0.742 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.982 122.820 0.270 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.150 52.037 0.189 0.000 0.836 268 A CB 0.000 19.080 19.000 0.133 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486