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 2xua_1_A DATA FIRST_RESID 5 DATA SEQUENCE PYAAVNGTEL HYRIDGERHG NAPWIVLSNS LGTDLSXWAP QVAALSKHFR DATA SEQUENCE VLRYDTRGHG HSEAPKGPYT IEQLTGDVLG LXDTLKIARA NFCGLSXGGL DATA SEQUENCE TGVALAARHA DRIERVALCN TAARIGSPEV WVPRAVKART EGXHALADAV DATA SEQUENCE LPRWFTADYX EREPVVLAXI RDVFVHTDKE GYASNCEAID AADLRPEAPG DATA SEQUENCE IKVPALVISG THDLAATPAQ GRELAQAIAG ARYVELDASH ISNIERADAF DATA SEQUENCE TKTVVDFLTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 176.864 177.300 -0.727 0.000 1.155 5 P CA 0.000 62.823 63.100 -0.462 0.000 0.800 5 P CB 0.000 31.177 31.700 -0.871 0.000 0.726 6 Y N 0.354 120.703 120.300 0.083 0.000 2.534 6 Y HA 0.774 5.324 4.550 0.001 0.000 0.345 6 Y C -0.325 175.802 175.900 0.377 0.000 1.031 6 Y CA -0.854 57.413 58.100 0.278 0.000 1.022 6 Y CB 2.652 41.218 38.460 0.177 0.000 1.292 6 Y HN 0.594 nan 8.280 nan 0.000 0.459 7 A N 1.492 124.583 122.820 0.452 0.000 2.343 7 A HA 0.834 5.154 4.320 0.001 0.000 0.308 7 A C -0.965 176.706 177.584 0.144 0.000 1.092 7 A CA -0.665 51.500 52.037 0.213 0.000 0.751 7 A CB 0.692 19.687 19.000 -0.008 0.000 1.203 7 A HN 0.920 nan 8.150 nan 0.000 0.452 8 A N 2.120 124.997 122.820 0.095 0.000 2.395 8 A HA 0.489 4.809 4.320 0.001 0.000 0.286 8 A C 1.030 178.620 177.584 0.010 0.000 1.193 8 A CA 0.311 52.382 52.037 0.058 0.000 0.852 8 A CB -0.278 18.749 19.000 0.044 0.000 1.118 8 A HN 2.047 nan 8.150 nan 0.000 0.524 9 V N 0.602 120.514 119.914 -0.003 0.000 2.939 9 V HA 0.273 4.394 4.120 0.001 0.000 0.228 9 V C 0.579 176.646 176.094 -0.046 0.000 1.162 9 V CA 0.684 62.956 62.300 -0.046 0.000 1.222 9 V CB -0.220 31.551 31.823 -0.088 0.000 1.053 9 V HN 0.582 nan 8.190 nan 0.000 0.504 10 N N 1.054 119.730 118.700 -0.040 0.000 2.635 10 N HA 0.426 5.166 4.740 0.001 0.000 0.307 10 N C 0.997 176.495 175.510 -0.020 0.000 1.433 10 N CA 0.694 53.721 53.050 -0.037 0.000 0.973 10 N CB 0.365 38.822 38.487 -0.050 0.000 1.304 10 N HN 0.991 nan 8.380 nan 0.000 0.507 11 G N -0.019 108.775 108.800 -0.010 0.000 2.155 11 G HA2 -0.272 3.688 3.960 0.001 0.000 0.257 11 G HA3 -0.272 3.688 3.960 0.001 0.000 0.257 11 G C 0.304 175.209 174.900 0.008 0.000 0.983 11 G CA 0.972 46.074 45.100 0.002 0.000 0.676 11 G HN 0.534 nan 8.290 nan 0.000 0.528 12 T N -0.994 113.564 114.554 0.006 0.000 2.856 12 T HA 0.593 4.944 4.350 0.001 0.000 0.283 12 T C -0.386 174.347 174.700 0.054 0.000 1.008 12 T CA -0.139 61.972 62.100 0.019 0.000 0.997 12 T CB 1.889 70.749 68.868 -0.013 0.000 0.992 12 T HN 0.304 nan 8.240 nan 0.000 0.454 13 E N 3.907 124.162 120.200 0.091 0.000 2.146 13 E HA 0.504 4.855 4.350 0.001 0.000 0.282 13 E C -0.980 175.766 176.600 0.243 0.000 0.989 13 E CA -0.596 55.901 56.400 0.161 0.000 0.799 13 E CB 0.665 30.454 29.700 0.148 0.000 1.088 13 E HN 0.573 nan 8.360 nan 0.000 0.397 14 L N 4.139 125.532 121.223 0.283 0.000 2.333 14 L HA 0.334 4.675 4.340 0.001 0.000 0.280 14 L C -0.244 176.873 176.870 0.412 0.000 1.004 14 L CA -1.129 53.907 54.840 0.328 0.000 0.820 14 L CB 1.326 43.520 42.059 0.225 0.000 1.247 14 L HN 0.612 nan 8.230 nan 0.000 0.416 15 H N 3.269 122.490 119.070 0.252 0.000 2.683 15 H HA 0.401 4.958 4.556 0.002 0.000 0.339 15 H C -1.153 174.236 175.328 0.103 0.000 1.081 15 H CA -0.140 55.852 56.048 -0.093 0.000 1.432 15 H CB 0.572 30.278 29.762 -0.093 0.000 1.462 15 H HN 0.414 nan 8.280 nan 0.000 0.557 16 Y N 1.605 121.560 120.300 -0.576 0.000 2.689 16 Y HA 0.633 5.184 4.550 0.002 0.000 0.333 16 Y C -1.345 174.307 175.900 -0.413 0.000 1.190 16 Y CA -1.521 56.362 58.100 -0.361 0.000 1.063 16 Y CB 1.392 39.781 38.460 -0.118 0.000 1.294 16 Y HN 0.728 nan 8.280 nan 0.000 0.466 17 R N 2.067 122.525 120.500 -0.070 0.000 2.515 17 R HA 0.634 4.975 4.340 0.001 0.000 0.278 17 R C -2.402 173.973 176.300 0.125 0.000 1.107 17 R CA -0.465 55.580 56.100 -0.091 0.000 0.945 17 R CB 1.524 31.756 30.300 -0.113 0.000 1.219 17 R HN 0.905 nan 8.270 nan 0.000 0.434 18 I N 3.340 124.000 120.570 0.151 0.000 2.441 18 I HA 0.401 4.572 4.170 0.001 0.000 0.295 18 I C -0.675 175.516 176.117 0.123 0.000 0.994 18 I CA -0.632 60.801 61.300 0.222 0.000 1.144 18 I CB 2.136 40.331 38.000 0.325 0.000 1.314 18 I HN 0.663 nan 8.210 nan 0.000 0.445 19 D N 2.943 123.402 120.400 0.099 0.000 2.477 19 D HA 0.798 5.438 4.640 0.001 0.000 0.234 19 D C -0.124 176.172 176.300 -0.007 0.000 1.048 19 D CA -0.047 53.979 54.000 0.043 0.000 0.959 19 D CB 2.018 42.844 40.800 0.043 0.000 1.408 19 D HN 0.849 nan 8.370 nan 0.000 0.496 20 G N 0.069 108.850 108.800 -0.032 0.000 2.655 20 G HA2 -0.158 3.802 3.960 0.001 0.000 0.680 20 G HA3 -0.158 3.802 3.960 0.001 0.000 0.680 20 G C -0.748 174.093 174.900 -0.098 0.000 1.302 20 G CA -0.916 44.135 45.100 -0.080 0.000 0.872 20 G HN 0.477 nan 8.290 nan 0.000 0.540 21 E N 0.831 120.956 120.200 -0.126 0.000 1.795 21 E HA 0.086 4.437 4.350 0.001 0.000 0.261 21 E C 1.878 178.430 176.600 -0.081 0.000 1.238 21 E CA -0.125 56.213 56.400 -0.103 0.000 1.001 21 E CB 0.161 29.795 29.700 -0.111 0.000 1.065 21 E HN 0.483 nan 8.360 nan 0.000 0.418 22 R N 1.210 121.703 120.500 -0.012 0.000 2.081 22 R HA -0.123 4.218 4.340 0.001 0.000 0.235 22 R C 1.753 178.147 176.300 0.157 0.000 1.131 22 R CA 1.135 57.276 56.100 0.069 0.000 0.960 22 R CB -0.035 30.353 30.300 0.146 0.000 0.856 22 R HN 0.608 nan 8.270 nan 0.000 0.436 23 H N -0.276 118.781 119.070 -0.022 0.000 2.395 23 H HA 0.011 4.568 4.556 0.001 0.000 0.299 23 H C 1.415 176.726 175.328 -0.029 0.000 1.070 23 H CA 0.038 56.078 56.048 -0.013 0.000 1.356 23 H CB -0.134 29.621 29.762 -0.012 0.000 1.401 23 H HN 0.239 nan 8.280 nan 0.000 0.524 24 G N 0.887 109.736 108.800 0.081 0.000 2.714 24 G HA2 -0.189 3.771 3.960 0.001 0.000 0.278 24 G HA3 -0.189 3.771 3.960 0.001 0.000 0.278 24 G C 0.585 175.461 174.900 -0.040 0.000 1.288 24 G CA 0.357 45.452 45.100 -0.007 0.000 1.027 24 G HN 0.648 nan 8.290 nan 0.000 0.607 25 N N -1.803 116.860 118.700 -0.061 0.000 2.170 25 N HA 0.439 5.180 4.740 0.001 0.000 0.222 25 N C 0.501 175.968 175.510 -0.073 0.000 1.218 25 N CA 0.219 53.241 53.050 -0.047 0.000 0.889 25 N CB 0.809 39.281 38.487 -0.024 0.000 1.083 25 N HN 0.604 nan 8.380 nan 0.000 0.520 26 A N 1.322 124.063 122.820 -0.131 0.000 2.407 26 A HA 0.433 4.754 4.320 0.001 0.000 0.248 26 A C -2.186 175.335 177.584 -0.105 0.000 1.082 26 A CA -1.155 50.809 52.037 -0.121 0.000 0.785 26 A CB -0.122 18.779 19.000 -0.164 0.000 1.020 26 A HN 0.186 nan 8.150 nan 0.000 0.489 27 P HA -0.005 nan 4.420 nan 0.000 0.267 27 P C -0.839 176.568 177.300 0.180 0.000 1.201 27 P CA 0.324 63.534 63.100 0.185 0.000 0.775 27 P CB 0.279 32.187 31.700 0.345 0.000 0.854 28 W N 2.211 123.579 121.300 0.113 0.000 2.303 28 W HA 0.525 5.185 4.660 0.001 0.000 0.334 28 W C 0.351 176.798 176.519 -0.121 0.000 1.197 28 W CA -0.056 57.313 57.345 0.040 0.000 1.262 28 W CB 0.607 30.065 29.460 -0.003 0.000 1.153 28 W HN 0.193 nan 8.180 nan 0.000 0.596 29 I N 2.875 123.506 120.570 0.102 0.000 2.466 29 I HA 0.440 4.610 4.170 0.001 0.000 0.289 29 I C -1.207 174.887 176.117 -0.037 0.000 1.026 29 I CA -0.865 60.336 61.300 -0.165 0.000 1.078 29 I CB 1.011 38.699 38.000 -0.520 0.000 1.249 29 I HN 0.009 nan 8.210 nan 0.000 0.429 30 V N 7.870 127.722 119.914 -0.104 0.000 2.427 30 V HA 0.429 4.550 4.120 0.001 0.000 0.286 30 V C 0.027 175.836 176.094 -0.476 0.000 1.034 30 V CA -0.532 61.678 62.300 -0.150 0.000 0.893 30 V CB 1.549 33.371 31.823 -0.003 0.000 0.982 30 V HN 0.539 nan 8.190 nan 0.000 0.452 31 L N 3.499 124.434 121.223 -0.481 0.000 2.317 31 L HA 0.641 4.982 4.340 0.001 0.000 0.281 31 L C 0.036 176.606 176.870 -0.500 0.000 1.024 31 L CA -0.152 54.176 54.840 -0.854 0.000 0.810 31 L CB 1.932 43.194 42.059 -1.328 0.000 1.240 31 L HN 0.638 nan 8.230 nan 0.000 0.427 32 S N 2.060 117.507 115.700 -0.422 0.000 2.561 32 S HA 0.463 4.934 4.470 0.001 0.000 0.303 32 S C -0.522 174.184 174.600 0.177 0.000 1.110 32 S CA -0.721 57.438 58.200 -0.068 0.000 1.034 32 S CB 0.964 64.246 63.200 0.138 0.000 1.010 32 S HN 0.697 nan 8.310 nan 0.000 0.482 33 N N 1.397 120.119 118.700 0.037 0.000 2.408 33 N HA 0.311 5.051 4.740 0.001 0.000 0.260 33 N C -0.256 175.185 175.510 -0.116 0.000 1.242 33 N CA -0.550 52.502 53.050 0.004 0.000 0.959 33 N CB 0.683 39.071 38.487 -0.165 0.000 1.201 33 N HN 0.520 nan 8.380 nan 0.000 0.511 34 S N 0.421 115.989 115.700 -0.220 0.000 2.632 34 S HA 0.201 4.672 4.470 0.001 0.000 0.271 34 S C -0.185 174.365 174.600 -0.084 0.000 1.260 34 S CA -0.852 57.236 58.200 -0.187 0.000 1.010 34 S CB 0.456 63.412 63.200 -0.406 0.000 0.965 34 S HN 0.390 nan 8.310 nan 0.000 0.534 35 L N 3.940 125.212 121.223 0.083 0.000 2.540 35 L HA 0.409 4.749 4.340 0.001 0.000 0.276 35 L C 1.361 178.608 176.870 0.628 0.000 1.212 35 L CA 2.015 57.020 54.840 0.274 0.000 0.893 35 L CB -0.334 41.870 42.059 0.242 0.000 1.138 35 L HN 1.095 nan 8.230 nan 0.000 0.491 36 G N 1.834 111.141 108.800 0.844 0.000 2.143 36 G HA2 -0.256 3.704 3.960 0.001 0.000 0.249 36 G HA3 -0.256 3.704 3.960 0.001 0.000 0.249 36 G C 0.263 175.600 174.900 0.729 0.000 0.981 36 G CA 0.538 46.128 45.100 0.816 0.000 0.665 36 G HN 1.134 nan 8.290 nan 0.000 0.528 37 T N -2.294 112.546 114.554 0.477 0.000 2.883 37 T HA 0.766 5.116 4.350 0.001 0.000 0.284 37 T C -0.498 174.317 174.700 0.193 0.000 1.041 37 T CA 0.300 62.559 62.100 0.265 0.000 1.007 37 T CB 2.969 71.836 68.868 -0.001 0.000 1.220 37 T HN 0.683 nan 8.240 nan 0.000 0.552 38 D N -0.490 119.984 120.400 0.123 0.000 2.732 38 D HA 0.209 4.850 4.640 0.001 0.000 0.292 38 D C 1.426 177.766 176.300 0.067 0.000 1.135 38 D CA -1.049 53.023 54.000 0.120 0.000 1.071 38 D CB 0.266 41.186 40.800 0.199 0.000 1.457 38 D HN 0.694 nan 8.370 nan 0.000 0.547 39 L N -0.907 120.383 121.223 0.111 0.000 2.549 39 L HA 0.096 4.436 4.340 0.001 0.000 0.229 39 L C 0.738 177.696 176.870 0.146 0.000 1.158 39 L CA 0.508 55.434 54.840 0.143 0.000 0.842 39 L CB -1.126 40.998 42.059 0.108 0.000 0.952 39 L HN 0.382 nan 8.230 nan 0.000 0.452 43 A N 1.262 124.163 122.820 0.136 0.000 1.908 43 A HA -0.146 4.175 4.320 0.001 0.000 0.218 43 A C -0.252 177.392 177.584 0.100 0.000 1.181 43 A CA 2.062 54.165 52.037 0.111 0.000 0.627 43 A CB -1.678 17.366 19.000 0.074 0.000 0.818 43 A HN 0.097 nan 8.150 nan 0.000 0.445 44 P HA -0.133 nan 4.420 nan 0.000 0.219 44 P C 0.974 178.345 177.300 0.118 0.000 1.146 44 P CA 1.267 64.412 63.100 0.075 0.000 0.808 44 P CB -0.027 31.694 31.700 0.035 0.000 0.779 45 Q N -1.593 118.311 119.800 0.173 0.000 2.424 45 Q HA 0.036 4.377 4.340 0.001 0.000 0.204 45 Q C 1.946 178.048 176.000 0.169 0.000 0.933 45 Q CA 0.356 56.286 55.803 0.212 0.000 0.929 45 Q CB -0.859 28.067 28.738 0.314 0.000 1.037 45 Q HN 0.064 nan 8.270 nan 0.000 0.511 46 V N 0.329 120.329 119.914 0.143 0.000 2.358 46 V HA -0.258 3.862 4.120 0.001 0.000 0.246 46 V C 2.066 178.214 176.094 0.090 0.000 1.047 46 V CA 1.837 64.204 62.300 0.112 0.000 1.035 46 V CB -0.853 31.030 31.823 0.100 0.000 0.658 46 V HN 0.414 nan 8.190 nan 0.000 0.452 47 A N -0.029 122.840 122.820 0.080 0.000 1.877 47 A HA -0.104 4.217 4.320 0.001 0.000 0.216 47 A C 2.423 180.043 177.584 0.060 0.000 1.186 47 A CA 2.108 54.178 52.037 0.054 0.000 0.620 47 A CB -0.833 18.194 19.000 0.045 0.000 0.822 47 A HN 0.550 nan 8.150 nan 0.000 0.443 48 A N -0.301 122.578 122.820 0.099 0.000 1.873 48 A HA -0.014 4.307 4.320 0.001 0.000 0.215 48 A C 2.186 179.882 177.584 0.187 0.000 1.186 48 A CA 1.454 53.570 52.037 0.132 0.000 0.616 48 A CB -0.666 18.432 19.000 0.163 0.000 0.823 48 A HN 0.462 nan 8.150 nan 0.000 0.442 49 L N -0.404 120.944 121.223 0.208 0.000 2.042 49 L HA -0.185 4.156 4.340 0.001 0.000 0.210 49 L C 2.787 179.783 176.870 0.209 0.000 1.076 49 L CA 1.528 56.547 54.840 0.298 0.000 0.749 49 L CB -0.498 41.707 42.059 0.242 0.000 0.893 49 L HN 0.314 nan 8.230 nan 0.000 0.432 50 S N -0.479 115.275 115.700 0.090 0.000 2.419 50 S HA -0.173 4.298 4.470 0.001 0.000 0.235 50 S C 1.841 176.378 174.600 -0.105 0.000 1.019 50 S CA 1.121 59.322 58.200 0.002 0.000 0.982 50 S CB -0.135 63.062 63.200 -0.005 0.000 0.789 50 S HN 0.350 nan 8.310 nan 0.000 0.490 51 K N -0.180 120.116 120.400 -0.173 0.000 2.362 51 K HA -0.035 4.285 4.320 0.001 0.000 0.200 51 K C 1.235 177.447 176.600 -0.646 0.000 1.046 51 K CA 0.921 56.969 56.287 -0.399 0.000 0.952 51 K CB -0.003 32.194 32.500 -0.505 0.000 0.753 51 K HN 0.523 nan 8.250 nan 0.000 0.466 52 H N -2.424 116.439 119.070 -0.344 0.000 3.266 52 H HA 0.170 4.726 4.556 0.001 0.000 0.246 52 H C -0.158 174.582 175.328 -0.980 0.000 0.998 52 H CA 0.120 55.729 56.048 -0.732 0.000 1.152 52 H CB 0.753 29.874 29.762 -1.068 0.000 1.466 52 H HN -0.077 nan 8.280 nan 0.000 0.481 53 F N 0.927 120.874 119.950 -0.005 0.000 2.620 53 F HA 0.484 5.012 4.527 0.001 0.000 0.320 53 F C 0.448 176.118 175.800 -0.217 0.000 1.069 53 F CA -1.077 56.865 58.000 -0.097 0.000 0.953 53 F CB 1.323 40.299 39.000 -0.040 0.000 1.322 53 F HN -0.371 nan 8.300 nan 0.000 0.479 54 R N 0.690 121.056 120.500 -0.222 0.000 2.390 54 R HA 0.619 4.960 4.340 0.001 0.000 0.291 54 R C -1.306 174.879 176.300 -0.191 0.000 1.070 54 R CA -0.536 55.243 56.100 -0.534 0.000 1.014 54 R CB 1.161 30.552 30.300 -1.515 0.000 1.007 54 R HN 0.366 nan 8.270 nan 0.000 0.466 55 V N 5.000 124.913 119.914 -0.002 0.000 2.417 55 V HA 0.304 4.424 4.120 0.001 0.000 0.291 55 V C -0.706 175.562 176.094 0.291 0.000 1.024 55 V CA -0.849 61.541 62.300 0.149 0.000 0.861 55 V CB 1.505 33.377 31.823 0.081 0.000 0.985 55 V HN 0.464 nan 8.190 nan 0.000 0.436 56 L N 6.602 127.998 121.223 0.288 0.000 2.325 56 L HA 0.674 5.014 4.340 0.001 0.000 0.281 56 L C -0.193 176.742 176.870 0.108 0.000 1.004 56 L CA -0.005 54.974 54.840 0.232 0.000 0.823 56 L CB 1.229 43.360 42.059 0.119 0.000 1.236 56 L HN 0.607 nan 8.230 nan 0.000 0.415 57 R N 4.124 124.704 120.500 0.132 0.000 2.832 57 R HA 0.744 5.084 4.340 0.001 0.000 0.271 57 R C -1.600 174.840 176.300 0.234 0.000 0.996 57 R CA -0.708 55.463 56.100 0.119 0.000 0.977 57 R CB 2.199 32.544 30.300 0.074 0.000 1.168 57 R HN 0.727 nan 8.270 nan 0.000 0.482 58 Y N -2.206 118.105 120.300 0.018 0.000 2.656 58 Y HA 0.415 4.965 4.550 0.001 0.000 0.334 58 Y C -1.673 174.268 175.900 0.069 0.000 1.179 58 Y CA -1.477 56.636 58.100 0.022 0.000 1.050 58 Y CB 1.384 39.866 38.460 0.036 0.000 1.308 58 Y HN 0.318 nan 8.280 nan 0.000 0.456 59 D N 2.001 122.464 120.400 0.105 0.000 2.280 59 D HA 0.258 4.899 4.640 0.001 0.000 0.243 59 D C -0.367 176.006 176.300 0.121 0.000 1.129 59 D CA -0.091 53.953 54.000 0.072 0.000 0.848 59 D CB 1.791 42.756 40.800 0.275 0.000 1.107 59 D HN 0.648 nan 8.370 nan 0.000 0.471 60 T N 1.785 116.278 114.554 -0.102 0.000 2.906 60 T HA 0.031 4.382 4.350 0.001 0.000 0.320 60 T C 0.833 175.679 174.700 0.244 0.000 1.088 60 T CA -0.302 61.840 62.100 0.071 0.000 1.120 60 T CB 0.283 69.052 68.868 -0.165 0.000 1.000 60 T HN 0.365 nan 8.240 nan 0.000 0.550 61 R N 1.182 121.792 120.500 0.184 0.000 2.638 61 R HA 0.307 4.648 4.340 0.001 0.000 0.268 61 R C 1.228 177.671 176.300 0.238 0.000 1.006 61 R CA 0.334 56.482 56.100 0.080 0.000 1.088 61 R CB -0.504 29.646 30.300 -0.251 0.000 0.950 61 R HN 0.897 nan 8.270 nan 0.000 0.419 62 G N 0.849 109.781 108.800 0.221 0.000 2.179 62 G HA2 -0.293 3.667 3.960 0.001 0.000 0.260 62 G HA3 -0.293 3.667 3.960 0.001 0.000 0.260 62 G C -0.448 174.465 174.900 0.023 0.000 0.977 62 G CA 0.716 45.950 45.100 0.225 0.000 0.641 62 G HN 0.858 nan 8.290 nan 0.000 0.533 63 H N -1.132 118.019 119.070 0.136 0.000 2.797 63 H HA 0.589 5.146 4.556 0.001 0.000 0.372 63 H C 1.055 176.443 175.328 0.099 0.000 1.168 63 H CA 0.740 56.856 56.048 0.114 0.000 1.163 63 H CB 1.421 31.245 29.762 0.104 0.000 1.778 63 H HN 1.114 nan 8.280 nan 0.000 0.551 64 G N 0.608 109.514 108.800 0.178 0.000 2.634 64 G HA2 -0.348 3.613 3.960 0.001 0.000 0.309 64 G HA3 -0.348 3.613 3.960 0.001 0.000 0.309 64 G C 0.454 175.314 174.900 -0.066 0.000 1.265 64 G CA 0.624 45.789 45.100 0.110 0.000 0.998 64 G HN 0.808 nan 8.290 nan 0.000 0.551 65 H N 1.145 120.343 119.070 0.215 0.000 2.517 65 H HA 0.386 4.942 4.556 0.001 0.000 0.282 65 H C 1.100 176.621 175.328 0.321 0.000 1.023 65 H CA 0.640 56.797 56.048 0.182 0.000 1.169 65 H CB 0.048 29.791 29.762 -0.031 0.000 1.454 65 H HN 0.261 nan 8.280 nan 0.000 0.556 66 S N 0.686 116.598 115.700 0.354 0.000 2.632 66 S HA 0.059 4.530 4.470 0.001 0.000 0.267 66 S C 0.567 175.301 174.600 0.223 0.000 1.276 66 S CA -0.632 57.773 58.200 0.341 0.000 0.998 66 S CB 2.077 65.465 63.200 0.314 0.000 0.953 66 S HN 0.443 nan 8.310 nan 0.000 0.547 67 E N 0.406 120.720 120.200 0.190 0.000 2.418 67 E HA 0.298 4.648 4.350 0.001 0.000 0.261 67 E C -0.671 176.001 176.600 0.119 0.000 1.070 67 E CA -0.393 56.081 56.400 0.124 0.000 0.931 67 E CB 0.411 30.170 29.700 0.097 0.000 0.954 67 E HN 0.612 nan 8.360 nan 0.000 0.439 68 A N 5.849 128.738 122.820 0.115 0.000 2.838 68 A HA 0.358 4.679 4.320 0.001 0.000 0.337 68 A C -2.266 175.430 177.584 0.186 0.000 1.383 68 A CA -1.372 50.765 52.037 0.168 0.000 0.985 68 A CB 0.081 19.167 19.000 0.143 0.000 1.157 68 A HN 0.469 nan 8.150 nan 0.000 0.497 69 P HA 0.143 nan 4.420 nan 0.000 0.277 69 P C -0.189 177.287 177.300 0.293 0.000 1.276 69 P CA -0.543 62.664 63.100 0.178 0.000 0.788 69 P CB 0.576 32.331 31.700 0.092 0.000 1.114 70 K N -0.146 120.370 120.400 0.194 0.000 2.401 70 K HA 0.337 4.657 4.320 0.001 0.000 0.278 70 K C 0.532 177.254 176.600 0.203 0.000 1.018 70 K CA -0.084 56.289 56.287 0.142 0.000 0.981 70 K CB 0.039 32.589 32.500 0.082 0.000 0.933 70 K HN 0.630 nan 8.250 nan 0.000 0.477 71 G N 3.244 112.051 108.800 0.010 0.000 2.671 71 G HA2 0.419 4.379 3.960 0.001 0.000 0.275 71 G HA3 0.419 4.379 3.960 0.001 0.000 0.275 71 G C -2.327 172.544 174.900 -0.049 0.000 1.368 71 G CA -0.998 44.020 45.100 -0.136 0.000 1.044 71 G HN 0.574 nan 8.290 nan 0.000 0.543 72 P HA 0.204 nan 4.420 nan 0.000 0.272 72 P C -1.180 176.111 177.300 -0.016 0.000 1.230 72 P CA -0.090 62.927 63.100 -0.139 0.000 0.788 72 P CB 0.568 32.223 31.700 -0.074 0.000 0.949 73 Y N -0.415 119.873 120.300 -0.020 0.000 2.480 73 Y HA 0.526 5.076 4.550 0.001 0.000 0.323 73 Y C 1.423 177.305 175.900 -0.030 0.000 1.267 73 Y CA -0.803 57.287 58.100 -0.016 0.000 1.336 73 Y CB 0.298 38.753 38.460 -0.008 0.000 1.361 73 Y HN 0.387 nan 8.280 nan 0.000 0.518 74 T N -2.599 112.051 114.554 0.161 0.000 2.901 74 T HA 0.346 4.697 4.350 0.001 0.000 0.293 74 T C 0.491 175.217 174.700 0.044 0.000 1.084 74 T CA -0.690 61.449 62.100 0.065 0.000 1.008 74 T CB 1.402 70.296 68.868 0.044 0.000 1.170 74 T HN 0.424 nan 8.240 nan 0.000 0.509 75 I N 0.882 121.461 120.570 0.015 0.000 2.335 75 I HA -0.062 4.108 4.170 0.001 0.000 0.251 75 I C 1.989 178.110 176.117 0.007 0.000 1.129 75 I CA 1.728 63.033 61.300 0.007 0.000 1.402 75 I CB -0.569 37.431 38.000 -0.001 0.000 1.069 75 I HN 0.800 nan 8.210 nan 0.000 0.424 76 E N -0.053 120.153 120.200 0.010 0.000 2.107 76 E HA -0.180 4.170 4.350 0.001 0.000 0.191 76 E C 2.181 178.774 176.600 -0.012 0.000 0.982 76 E CA 1.012 57.416 56.400 0.006 0.000 0.809 76 E CB -0.240 29.468 29.700 0.013 0.000 0.756 76 E HN 0.599 nan 8.360 nan 0.000 0.459 77 Q N 0.021 119.817 119.800 -0.007 0.000 2.084 77 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 77 Q C 2.133 178.103 176.000 -0.050 0.000 0.978 77 Q CA 0.992 56.775 55.803 -0.035 0.000 0.844 77 Q CB -0.117 28.599 28.738 -0.036 0.000 0.898 77 Q HN 0.298 nan 8.270 nan 0.000 0.426 78 L N -0.153 121.058 121.223 -0.021 0.000 2.141 78 L HA -0.134 4.206 4.340 0.001 0.000 0.209 78 L C 2.317 179.178 176.870 -0.015 0.000 1.094 78 L CA 0.991 55.833 54.840 0.002 0.000 0.763 78 L CB -0.426 41.655 42.059 0.037 0.000 0.908 78 L HN 0.214 nan 8.230 nan 0.000 0.437 79 T N -0.403 114.124 114.554 -0.046 0.000 2.770 79 T HA -0.082 4.268 4.350 0.001 0.000 0.263 79 T C 1.882 176.479 174.700 -0.172 0.000 1.039 79 T CA 1.291 63.328 62.100 -0.106 0.000 1.142 79 T CB -0.440 68.385 68.868 -0.071 0.000 0.868 79 T HN 0.527 nan 8.240 nan 0.000 0.435 80 G N 1.602 110.319 108.800 -0.138 0.000 2.432 80 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 80 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 80 G C 1.257 176.059 174.900 -0.162 0.000 1.135 80 G CA 0.894 45.901 45.100 -0.156 0.000 0.767 80 G HN 0.379 nan 8.290 nan 0.000 0.550 81 D N 0.258 120.574 120.400 -0.140 0.000 2.144 81 D HA -0.085 4.555 4.640 0.001 0.000 0.199 81 D C 2.747 178.886 176.300 -0.268 0.000 0.984 81 D CA 0.674 54.576 54.000 -0.163 0.000 0.834 81 D CB -0.363 40.374 40.800 -0.104 0.000 0.955 81 D HN 0.234 nan 8.370 nan 0.000 0.465 82 V N 0.968 120.721 119.914 -0.269 0.000 2.307 82 V HA -0.186 3.934 4.120 0.001 0.000 0.245 82 V C 2.624 178.542 176.094 -0.294 0.000 1.045 82 V CA 1.068 63.172 62.300 -0.327 0.000 1.024 82 V CB -0.466 31.254 31.823 -0.172 0.000 0.651 82 V HN 0.180 nan 8.190 nan 0.000 0.449 83 L N 0.467 121.524 121.223 -0.276 0.000 2.017 83 L HA -0.069 4.271 4.340 0.001 0.000 0.208 83 L C 2.703 179.431 176.870 -0.237 0.000 1.073 83 L CA 1.817 56.494 54.840 -0.271 0.000 0.745 83 L CB -1.277 40.585 42.059 -0.329 0.000 0.894 83 L HN 0.464 nan 8.230 nan 0.000 0.432 84 G N 0.179 108.848 108.800 -0.218 0.000 2.440 84 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 84 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 84 G C 0.866 175.634 174.900 -0.221 0.000 1.154 84 G CA 0.152 45.140 45.100 -0.187 0.000 0.767 84 G HN 0.056 nan 8.290 nan 0.000 0.552 88 T N 1.500 115.940 114.554 -0.190 0.000 2.685 88 T HA -0.102 4.248 4.350 0.001 0.000 0.268 88 T C 1.819 176.405 174.700 -0.191 0.000 1.034 88 T CA 1.125 63.120 62.100 -0.174 0.000 1.149 88 T CB -0.235 68.516 68.868 -0.196 0.000 0.860 88 T HN 0.119 nan 8.240 nan 0.000 0.449 89 L N 0.125 121.182 121.223 -0.277 0.000 2.611 89 L HA 0.232 4.572 4.340 0.001 0.000 0.229 89 L C 0.430 177.162 176.870 -0.231 0.000 1.137 89 L CA 0.033 54.708 54.840 -0.276 0.000 0.901 89 L CB -0.270 41.526 42.059 -0.438 0.000 1.098 89 L HN 0.223 nan 8.230 nan 0.000 0.456 90 K N 0.589 120.871 120.400 -0.197 0.000 3.150 90 K HA -0.176 4.145 4.320 0.001 0.000 0.267 90 K C -0.367 176.126 176.600 -0.177 0.000 1.028 90 K CA 0.553 56.755 56.287 -0.141 0.000 0.753 90 K CB -1.758 30.702 32.500 -0.068 0.000 1.288 90 K HN 0.294 nan 8.250 nan 0.000 0.473 91 I N 0.259 120.643 120.570 -0.310 0.000 2.304 91 I HA 0.169 4.340 4.170 0.001 0.000 0.291 91 I C 1.493 177.478 176.117 -0.220 0.000 1.018 91 I CA -0.168 60.891 61.300 -0.401 0.000 1.260 91 I CB 1.497 39.010 38.000 -0.812 0.000 1.390 91 I HN 0.317 nan 8.210 nan 0.000 0.475 92 A N 6.754 129.511 122.820 -0.106 0.000 1.903 92 A HA 0.123 4.443 4.320 0.001 0.000 0.213 92 A C 1.158 178.710 177.584 -0.054 0.000 1.185 92 A CA 0.856 52.855 52.037 -0.062 0.000 0.628 92 A CB 0.200 19.191 19.000 -0.014 0.000 0.830 92 A HN 0.727 nan 8.150 nan 0.000 0.446 93 R N -1.582 118.902 120.500 -0.026 0.000 2.626 93 R HA 0.598 4.939 4.340 0.001 0.000 0.274 93 R C -1.812 174.513 176.300 0.041 0.000 1.031 93 R CA 0.026 56.126 56.100 0.001 0.000 0.898 93 R CB 1.688 32.005 30.300 0.028 0.000 1.222 93 R HN 0.405 nan 8.270 nan 0.000 0.455 94 A N 2.938 125.782 122.820 0.039 0.000 2.572 94 A HA 0.459 4.780 4.320 0.001 0.000 0.295 94 A C -1.342 176.280 177.584 0.064 0.000 1.072 94 A CA -1.010 51.081 52.037 0.088 0.000 0.691 94 A CB 1.540 20.581 19.000 0.068 0.000 1.291 94 A HN 0.878 nan 8.150 nan 0.000 0.404 95 N N -0.259 118.448 118.700 0.012 0.000 2.453 95 N HA 0.462 5.203 4.740 0.001 0.000 0.253 95 N C -0.968 174.559 175.510 0.028 0.000 1.252 95 N CA 0.676 53.703 53.050 -0.038 0.000 0.917 95 N CB 0.484 38.818 38.487 -0.254 0.000 1.117 95 N HN 0.552 nan 8.380 nan 0.000 0.442 96 F N 1.011 120.906 119.950 -0.092 0.000 2.557 96 F HA 0.505 5.033 4.527 0.001 0.000 0.316 96 F C -1.233 174.521 175.800 -0.076 0.000 1.141 96 F CA -0.936 57.017 58.000 -0.080 0.000 0.922 96 F CB 1.072 40.047 39.000 -0.042 0.000 1.194 96 F HN 0.492 nan 8.300 nan 0.000 0.443 97 C N 5.399 124.289 119.300 -0.682 0.000 2.381 97 C HA 0.921 5.382 4.460 0.001 0.000 0.328 97 C C -0.253 174.365 174.990 -0.620 0.000 1.190 97 C CA -0.016 58.736 59.018 -0.443 0.000 1.369 97 C CB -0.051 27.466 27.740 -0.370 0.000 2.029 97 C HN 1.129 nan 8.230 nan 0.000 0.448 98 G N 4.976 113.679 108.800 -0.160 0.000 2.542 98 G HA2 0.671 4.632 3.960 0.001 0.000 0.311 98 G HA3 0.671 4.632 3.960 0.001 0.000 0.311 98 G C -1.911 173.139 174.900 0.250 0.000 1.298 98 G CA -0.498 44.636 45.100 0.057 0.000 0.973 98 G HN 0.948 nan 8.290 nan 0.000 0.487 99 L N 1.906 123.300 121.223 0.286 0.000 2.341 99 L HA 0.691 5.032 4.340 0.001 0.000 0.278 99 L C 0.586 177.456 176.870 0.000 0.000 1.005 99 L CA -0.094 54.816 54.840 0.116 0.000 0.818 99 L CB 1.640 43.661 42.059 -0.063 0.000 1.259 99 L HN 0.952 nan 8.230 nan 0.000 0.418 103 G N 1.264 110.194 108.800 0.217 0.000 2.402 103 G HA2 0.053 4.014 3.960 0.001 0.000 0.216 103 G HA3 0.053 4.014 3.960 0.001 0.000 0.216 103 G C 1.765 176.763 174.900 0.163 0.000 1.162 103 G CA 1.430 46.660 45.100 0.217 0.000 0.777 103 G HN 0.496 nan 8.290 nan 0.000 0.539 104 L N 1.217 122.514 121.223 0.124 0.000 2.012 104 L HA -0.054 4.287 4.340 0.001 0.000 0.210 104 L C 3.016 179.915 176.870 0.049 0.000 1.073 104 L CA 2.549 57.435 54.840 0.077 0.000 0.748 104 L CB -0.983 41.113 42.059 0.061 0.000 0.891 104 L HN 0.215 nan 8.230 nan 0.000 0.431 105 T N -0.687 113.910 114.554 0.071 0.000 2.699 105 T HA -0.185 4.165 4.350 0.001 0.000 0.268 105 T C 1.723 176.328 174.700 -0.158 0.000 1.036 105 T CA 1.330 63.438 62.100 0.013 0.000 1.147 105 T CB -1.071 67.870 68.868 0.122 0.000 0.862 105 T HN 0.604 nan 8.240 nan 0.000 0.446 106 G N 0.932 109.675 108.800 -0.096 0.000 2.422 106 G HA2 -0.156 3.805 3.960 0.001 0.000 0.218 106 G HA3 -0.156 3.805 3.960 0.001 0.000 0.218 106 G C 1.697 176.503 174.900 -0.157 0.000 1.146 106 G CA 0.815 45.725 45.100 -0.315 0.000 0.769 106 G HN 0.446 nan 8.290 nan 0.000 0.547 107 V N 1.668 121.559 119.914 -0.038 0.000 2.255 107 V HA -0.171 3.949 4.120 0.001 0.000 0.247 107 V C 3.359 179.424 176.094 -0.048 0.000 1.051 107 V CA 2.158 64.444 62.300 -0.023 0.000 1.018 107 V CB -1.046 30.783 31.823 0.009 0.000 0.641 107 V HN 0.473 nan 8.190 nan 0.000 0.445 108 A N -0.388 122.402 122.820 -0.049 0.000 1.908 108 A HA -0.195 4.126 4.320 0.001 0.000 0.218 108 A C 2.148 179.723 177.584 -0.016 0.000 1.181 108 A CA 1.884 53.903 52.037 -0.030 0.000 0.627 108 A CB -0.580 18.412 19.000 -0.012 0.000 0.818 108 A HN 0.394 nan 8.150 nan 0.000 0.445 109 L N -0.657 120.504 121.223 -0.102 0.000 2.027 109 L HA -0.082 4.259 4.340 0.001 0.000 0.206 109 L C 2.982 179.815 176.870 -0.061 0.000 1.074 109 L CA 2.001 56.780 54.840 -0.102 0.000 0.745 109 L CB -1.484 40.319 42.059 -0.425 0.000 0.898 109 L HN 0.421 nan 8.230 nan 0.000 0.433 110 A N -1.000 121.758 122.820 -0.104 0.000 1.930 110 A HA -0.060 4.261 4.320 0.001 0.000 0.217 110 A C 2.433 179.993 177.584 -0.039 0.000 1.175 110 A CA 1.614 53.620 52.037 -0.052 0.000 0.627 110 A CB -0.641 18.341 19.000 -0.030 0.000 0.815 110 A HN 0.395 nan 8.150 nan 0.000 0.443 111 A N -0.325 122.467 122.820 -0.047 0.000 1.897 111 A HA -0.035 4.285 4.320 0.001 0.000 0.215 111 A C 2.210 179.734 177.584 -0.100 0.000 1.181 111 A CA 1.370 53.374 52.037 -0.055 0.000 0.620 111 A CB -0.233 18.740 19.000 -0.046 0.000 0.821 111 A HN 0.525 nan 8.150 nan 0.000 0.443 112 R N -2.048 118.364 120.500 -0.148 0.000 2.307 112 R HA 0.171 4.512 4.340 0.001 0.000 0.200 112 R C -0.205 175.744 176.300 -0.585 0.000 0.893 112 R CA 0.508 56.396 56.100 -0.353 0.000 1.042 112 R CB 0.191 30.249 30.300 -0.403 0.000 1.059 112 R HN 0.625 nan 8.270 nan 0.000 0.530 113 H N -0.954 118.071 119.070 -0.075 0.000 2.716 113 H HA 0.312 4.869 4.556 0.001 0.000 0.230 113 H C 0.396 175.681 175.328 -0.070 0.000 1.401 113 H CA -0.161 55.841 56.048 -0.076 0.000 1.168 113 H CB 1.210 30.913 29.762 -0.098 0.000 1.935 113 H HN 0.137 nan 8.280 nan 0.000 0.538 114 A N 0.615 123.436 122.820 0.003 0.000 2.067 114 A HA -0.163 4.157 4.320 0.001 0.000 0.219 114 A C 1.853 179.442 177.584 0.007 0.000 1.158 114 A CA 1.413 53.451 52.037 0.000 0.000 0.661 114 A CB -0.091 18.901 19.000 -0.012 0.000 0.801 114 A HN 0.614 nan 8.150 nan 0.000 0.452 115 D N -0.930 119.476 120.400 0.010 0.000 2.378 115 D HA -0.123 4.518 4.640 0.001 0.000 0.222 115 D C 1.328 177.632 176.300 0.007 0.000 0.980 115 D CA 0.510 54.515 54.000 0.008 0.000 0.907 115 D CB -0.208 40.596 40.800 0.006 0.000 0.899 115 D HN 0.316 nan 8.370 nan 0.000 0.527 116 R N -0.288 120.218 120.500 0.010 0.000 2.446 116 R HA 0.266 4.606 4.340 0.001 0.000 0.254 116 R C 0.028 176.321 176.300 -0.012 0.000 0.918 116 R CA -0.233 55.857 56.100 -0.015 0.000 1.069 116 R CB 1.307 31.582 30.300 -0.042 0.000 1.194 116 R HN 0.169 nan 8.270 nan 0.000 0.534 117 I N 1.231 121.803 120.570 0.003 0.000 2.436 117 I HA 0.218 4.389 4.170 0.001 0.000 0.289 117 I C 1.131 177.264 176.117 0.026 0.000 1.010 117 I CA -0.481 60.828 61.300 0.016 0.000 1.098 117 I CB 2.102 40.101 38.000 -0.002 0.000 1.266 117 I HN -0.086 nan 8.210 nan 0.000 0.434 118 E N 5.435 125.656 120.200 0.035 0.000 2.035 118 E HA 0.129 4.479 4.350 0.001 0.000 0.191 118 E C 0.195 176.811 176.600 0.027 0.000 0.966 118 E CA 0.549 56.964 56.400 0.024 0.000 0.823 118 E CB 0.440 30.151 29.700 0.018 0.000 0.791 118 E HN 0.501 nan 8.360 nan 0.000 0.459 119 R N 0.166 120.688 120.500 0.037 0.000 2.854 119 R HA 0.601 4.942 4.340 0.001 0.000 0.271 119 R C -1.189 175.232 176.300 0.202 0.000 0.994 119 R CA -0.606 55.552 56.100 0.096 0.000 0.945 119 R CB 2.786 33.057 30.300 -0.049 0.000 1.194 119 R HN -0.055 nan 8.270 nan 0.000 0.476 120 V N 1.018 121.121 119.914 0.316 0.000 2.638 120 V HA 0.696 4.817 4.120 0.001 0.000 0.306 120 V C -1.184 175.024 176.094 0.191 0.000 1.052 120 V CA -0.455 62.000 62.300 0.258 0.000 0.885 120 V CB 1.767 33.692 31.823 0.169 0.000 0.999 120 V HN 0.914 nan 8.190 nan 0.000 0.424 121 A N 7.297 130.191 122.820 0.124 0.000 2.287 121 A HA 0.844 5.164 4.320 0.001 0.000 0.317 121 A C -1.017 176.584 177.584 0.029 0.000 1.220 121 A CA -0.470 51.534 52.037 -0.055 0.000 0.835 121 A CB 0.695 19.639 19.000 -0.093 0.000 1.180 121 A HN 0.811 nan 8.150 nan 0.000 0.500 122 L N 2.872 124.088 121.223 -0.011 0.000 2.324 122 L HA 0.367 4.707 4.340 0.001 0.000 0.274 122 L C -0.947 175.954 176.870 0.051 0.000 1.012 122 L CA -0.374 54.505 54.840 0.065 0.000 0.859 122 L CB 0.989 43.084 42.059 0.060 0.000 1.224 122 L HN 0.659 nan 8.230 nan 0.000 0.429 123 C N 2.006 121.369 119.300 0.106 0.000 2.351 123 C HA 0.334 4.795 4.460 0.001 0.000 0.326 123 C C 0.821 175.861 174.990 0.084 0.000 1.272 123 C CA -0.899 58.189 59.018 0.117 0.000 1.650 123 C CB 0.796 28.710 27.740 0.290 0.000 2.257 123 C HN 0.912 nan 8.230 nan 0.000 0.505 124 N N 1.503 120.242 118.700 0.065 0.000 2.725 124 N HA -0.171 4.570 4.740 0.001 0.000 0.251 124 N C -0.168 175.420 175.510 0.130 0.000 1.031 124 N CA 1.460 54.542 53.050 0.054 0.000 0.720 124 N CB -0.460 37.931 38.487 -0.160 0.000 0.930 124 N HN 0.879 nan 8.380 nan 0.000 0.543 125 T N -1.568 113.069 114.554 0.137 0.000 2.716 125 T HA 0.874 5.224 4.350 0.001 0.000 0.286 125 T C -1.409 173.370 174.700 0.131 0.000 1.052 125 T CA 0.183 62.373 62.100 0.150 0.000 1.024 125 T CB 2.148 71.093 68.868 0.127 0.000 1.349 125 T HN 0.367 nan 8.240 nan 0.000 0.525 126 A N -0.215 122.677 122.820 0.120 0.000 2.610 126 A HA 0.804 5.125 4.320 0.001 0.000 0.291 126 A C 0.775 178.408 177.584 0.082 0.000 1.086 126 A CA 0.118 52.211 52.037 0.094 0.000 0.677 126 A CB 0.467 19.524 19.000 0.096 0.000 1.278 126 A HN 1.165 nan 8.150 nan 0.000 0.414 127 A N -0.269 122.587 122.820 0.060 0.000 2.015 127 A HA 0.240 4.561 4.320 0.001 0.000 0.219 127 A C 1.201 178.818 177.584 0.055 0.000 1.163 127 A CA 2.097 54.163 52.037 0.048 0.000 0.646 127 A CB -0.211 18.808 19.000 0.032 0.000 0.806 127 A HN 1.096 nan 8.150 nan 0.000 0.448 128 R N -0.251 120.291 120.500 0.070 0.000 2.500 128 R HA 0.562 4.903 4.340 0.001 0.000 0.299 128 R C -1.667 174.712 176.300 0.132 0.000 1.038 128 R CA -0.354 55.799 56.100 0.088 0.000 0.903 128 R CB 0.157 30.501 30.300 0.074 0.000 1.177 128 R HN 0.183 nan 8.270 nan 0.000 0.455 129 I N 5.177 125.859 120.570 0.187 0.000 2.342 129 I HA 0.529 4.699 4.170 0.001 0.000 0.291 129 I C 1.166 177.554 176.117 0.453 0.000 1.010 129 I CA 0.467 61.939 61.300 0.286 0.000 1.308 129 I CB 1.357 39.559 38.000 0.336 0.000 1.400 129 I HN 0.975 nan 8.210 nan 0.000 0.488 130 G N 5.435 114.388 108.800 0.254 0.000 2.564 130 G HA2 -0.183 3.777 3.960 0.001 0.000 0.273 130 G HA3 -0.183 3.777 3.960 0.001 0.000 0.273 130 G C -0.265 174.700 174.900 0.108 0.000 1.242 130 G CA 0.016 45.152 45.100 0.061 0.000 0.951 130 G HN 1.103 nan 8.290 nan 0.000 0.564 131 S N -1.943 113.754 115.700 -0.006 0.000 2.636 131 S HA 0.726 5.197 4.470 0.001 0.000 0.268 131 S C -2.381 172.278 174.600 0.099 0.000 1.159 131 S CA -0.074 58.177 58.200 0.084 0.000 0.815 131 S CB 1.924 65.127 63.200 0.005 0.000 1.130 131 S HN 0.562 nan 8.310 nan 0.000 0.471 132 P HA -0.010 nan 4.420 nan 0.000 0.219 132 P C 0.822 178.151 177.300 0.048 0.000 1.146 132 P CA 1.298 64.476 63.100 0.131 0.000 0.808 132 P CB -0.081 31.677 31.700 0.097 0.000 0.779 133 E N -0.777 119.418 120.200 -0.008 0.000 2.204 133 E HA -0.100 4.251 4.350 0.001 0.000 0.195 133 E C 1.898 178.436 176.600 -0.104 0.000 0.990 133 E CA 0.796 57.171 56.400 -0.041 0.000 0.821 133 E CB -1.035 28.638 29.700 -0.045 0.000 0.750 133 E HN 0.120 nan 8.360 nan 0.000 0.477 134 V N -1.180 118.601 119.914 -0.222 0.000 2.331 134 V HA -0.120 4.001 4.120 0.001 0.000 0.242 134 V C 1.688 177.591 176.094 -0.320 0.000 1.034 134 V CA 1.429 63.477 62.300 -0.420 0.000 1.027 134 V CB -0.566 30.744 31.823 -0.854 0.000 0.667 134 V HN 0.348 nan 8.190 nan 0.000 0.457 135 W N -0.428 120.894 121.300 0.037 0.000 2.494 135 W HA 0.030 4.690 4.660 0.001 0.000 0.286 135 W C 2.334 178.875 176.519 0.037 0.000 1.218 135 W CA 0.435 57.803 57.345 0.038 0.000 1.313 135 W CB -0.396 29.078 29.460 0.024 0.000 1.105 135 W HN -0.050 nan 8.180 nan 0.000 0.561 136 V N 1.288 121.344 119.914 0.236 0.000 2.270 136 V HA -0.215 3.906 4.120 0.001 0.000 0.245 136 V C -0.531 175.632 176.094 0.115 0.000 1.043 136 V CA 1.833 64.222 62.300 0.149 0.000 1.014 136 V CB -2.024 29.859 31.823 0.100 0.000 0.645 136 V HN -0.047 nan 8.190 nan 0.000 0.447 137 P HA -0.143 nan 4.420 nan 0.000 0.217 137 P C 1.679 179.033 177.300 0.091 0.000 1.150 137 P CA 1.197 64.334 63.100 0.061 0.000 0.832 137 P CB -0.040 31.676 31.700 0.026 0.000 0.787 138 R N 0.450 121.029 120.500 0.132 0.000 2.081 138 R HA -0.070 4.271 4.340 0.001 0.000 0.235 138 R C 2.048 178.499 176.300 0.252 0.000 1.131 138 R CA 2.003 58.230 56.100 0.212 0.000 0.960 138 R CB -1.430 29.052 30.300 0.304 0.000 0.856 138 R HN 0.048 nan 8.270 nan 0.000 0.436 139 A N -0.380 122.581 122.820 0.235 0.000 1.898 139 A HA -0.046 4.275 4.320 0.001 0.000 0.216 139 A C 2.315 179.970 177.584 0.117 0.000 1.181 139 A CA 1.550 53.698 52.037 0.185 0.000 0.620 139 A CB -0.609 18.470 19.000 0.132 0.000 0.819 139 A HN 0.188 nan 8.150 nan 0.000 0.442 140 V N 0.228 120.197 119.914 0.092 0.000 2.295 140 V HA -0.283 3.838 4.120 0.001 0.000 0.246 140 V C 2.545 178.669 176.094 0.051 0.000 1.049 140 V CA 2.469 64.804 62.300 0.058 0.000 1.024 140 V CB -0.660 31.190 31.823 0.046 0.000 0.648 140 V HN 0.698 nan 8.190 nan 0.000 0.447 141 K N 0.212 120.648 120.400 0.060 0.000 2.032 141 K HA -0.194 4.126 4.320 0.001 0.000 0.209 141 K C 2.212 178.830 176.600 0.031 0.000 1.048 141 K CA 1.636 57.948 56.287 0.042 0.000 0.927 141 K CB -0.468 32.060 32.500 0.046 0.000 0.712 141 K HN 0.404 nan 8.250 nan 0.000 0.441 142 A N 1.450 124.301 122.820 0.052 0.000 1.873 142 A HA -0.234 4.086 4.320 0.001 0.000 0.218 142 A C 2.144 179.731 177.584 0.004 0.000 1.193 142 A CA 1.974 54.015 52.037 0.007 0.000 0.629 142 A CB -0.643 18.412 19.000 0.092 0.000 0.826 142 A HN 0.374 nan 8.150 nan 0.000 0.447 143 R N -1.154 119.363 120.500 0.029 0.000 2.092 143 R HA -0.086 4.255 4.340 0.001 0.000 0.231 143 R C 2.408 178.711 176.300 0.004 0.000 1.119 143 R CA 1.843 57.951 56.100 0.014 0.000 0.970 143 R CB -0.471 29.840 30.300 0.018 0.000 0.864 143 R HN 0.790 nan 8.270 nan 0.000 0.440 144 T N -2.669 111.890 114.554 0.008 0.000 3.044 144 T HA 0.092 4.443 4.350 0.001 0.000 0.255 144 T C 1.422 176.120 174.700 -0.004 0.000 1.073 144 T CA 0.405 62.507 62.100 0.003 0.000 1.125 144 T CB 0.323 69.195 68.868 0.007 0.000 0.908 144 T HN 0.213 nan 8.240 nan 0.000 0.480 145 E N 0.444 120.641 120.200 -0.005 0.000 2.514 145 E HA 0.447 4.798 4.350 0.001 0.000 0.215 145 E C 1.020 177.611 176.600 -0.014 0.000 0.946 145 E CA -0.033 56.362 56.400 -0.009 0.000 1.038 145 E CB 1.027 30.725 29.700 -0.004 0.000 1.069 145 E HN 0.649 nan 8.360 nan 0.000 0.503 149 A N 0.800 123.672 122.820 0.087 0.000 1.972 149 A HA -0.052 4.269 4.320 0.001 0.000 0.219 149 A C 1.864 179.455 177.584 0.013 0.000 1.169 149 A CA 1.706 53.762 52.037 0.032 0.000 0.635 149 A CB -0.461 18.549 19.000 0.016 0.000 0.810 149 A HN 0.238 nan 8.150 nan 0.000 0.446 150 L N -1.084 120.160 121.223 0.035 0.000 2.270 150 L HA 0.074 4.415 4.340 0.001 0.000 0.210 150 L C 2.815 179.661 176.870 -0.039 0.000 1.104 150 L CA 1.205 56.075 54.840 0.048 0.000 0.804 150 L CB -0.372 41.751 42.059 0.107 0.000 0.937 150 L HN 0.360 nan 8.230 nan 0.000 0.450 151 A N -0.541 122.247 122.820 -0.054 0.000 1.902 151 A HA -0.238 4.083 4.320 0.001 0.000 0.217 151 A C 1.969 179.330 177.584 -0.371 0.000 1.181 151 A CA 1.958 53.745 52.037 -0.416 0.000 0.623 151 A CB -0.651 18.202 19.000 -0.246 0.000 0.818 151 A HN 0.365 nan 8.150 nan 0.000 0.443 152 D N 0.022 120.307 120.400 -0.193 0.000 2.133 152 D HA -0.111 4.530 4.640 0.001 0.000 0.195 152 D C 2.136 178.334 176.300 -0.169 0.000 0.997 152 D CA 1.752 55.660 54.000 -0.153 0.000 0.840 152 D CB -0.303 40.446 40.800 -0.086 0.000 0.947 152 D HN 0.450 nan 8.370 nan 0.000 0.452 153 A N -0.147 122.575 122.820 -0.163 0.000 1.930 153 A HA -0.020 4.301 4.320 0.001 0.000 0.215 153 A C 2.408 179.863 177.584 -0.215 0.000 1.176 153 A CA 0.781 52.730 52.037 -0.146 0.000 0.632 153 A CB -0.277 18.667 19.000 -0.094 0.000 0.819 153 A HN 0.147 nan 8.150 nan 0.000 0.445 154 V N -0.449 119.256 119.914 -0.347 0.000 2.446 154 V HA -0.113 4.008 4.120 0.001 0.000 0.244 154 V C 2.389 178.045 176.094 -0.731 0.000 1.039 154 V CA 1.329 63.334 62.300 -0.491 0.000 1.045 154 V CB -0.664 30.822 31.823 -0.562 0.000 0.681 154 V HN 0.430 nan 8.190 nan 0.000 0.459 155 L N 0.116 120.862 121.223 -0.795 0.000 2.079 155 L HA -0.095 4.246 4.340 0.001 0.000 0.210 155 L C -0.160 176.585 176.870 -0.208 0.000 1.081 155 L CA 2.283 56.727 54.840 -0.659 0.000 0.752 155 L CB -1.964 39.819 42.059 -0.459 0.000 0.896 155 L HN 0.321 nan 8.230 nan 0.000 0.433 156 P HA -0.127 nan 4.420 nan 0.000 0.222 156 P C 1.529 178.849 177.300 0.033 0.000 1.147 156 P CA 1.079 64.173 63.100 -0.010 0.000 0.790 156 P CB 0.019 31.696 31.700 -0.039 0.000 0.780 157 R N -2.098 118.396 120.500 -0.012 0.000 2.236 157 R HA -0.052 4.288 4.340 0.001 0.000 0.208 157 R C 1.404 177.863 176.300 0.265 0.000 1.036 157 R CA 0.824 56.974 56.100 0.084 0.000 1.001 157 R CB -0.232 30.098 30.300 0.049 0.000 0.896 157 R HN 0.246 nan 8.270 nan 0.000 0.464 158 W N -0.880 120.348 121.300 -0.119 0.000 2.576 158 W HA 0.188 4.849 4.660 0.001 0.000 0.275 158 W C -0.092 176.000 176.519 -0.712 0.000 1.241 158 W CA 0.174 57.285 57.345 -0.389 0.000 1.328 158 W CB 0.110 29.267 29.460 -0.506 0.000 1.092 158 W HN -0.186 nan 8.180 nan 0.000 0.586 159 F N -0.358 119.737 119.950 0.241 0.000 2.599 159 F HA 0.331 4.859 4.527 0.001 0.000 0.311 159 F C 0.772 176.640 175.800 0.115 0.000 1.076 159 F CA -1.693 56.388 58.000 0.135 0.000 0.937 159 F CB 0.606 39.733 39.000 0.212 0.000 1.282 159 F HN -0.455 nan 8.300 nan 0.000 0.460 160 T N -1.037 113.677 114.554 0.267 0.000 2.856 160 T HA 0.406 4.756 4.350 0.001 0.000 0.306 160 T C 1.119 175.921 174.700 0.169 0.000 1.062 160 T CA -0.088 62.095 62.100 0.138 0.000 1.083 160 T CB 1.327 70.209 68.868 0.023 0.000 0.984 160 T HN 0.778 nan 8.240 nan 0.000 0.542 161 A N 0.946 123.815 122.820 0.083 0.000 1.933 161 A HA -0.073 4.248 4.320 0.001 0.000 0.218 161 A C 2.037 179.650 177.584 0.048 0.000 1.175 161 A CA 1.937 54.009 52.037 0.058 0.000 0.628 161 A CB -1.188 17.826 19.000 0.023 0.000 0.814 161 A HN 1.011 nan 8.150 nan 0.000 0.444 162 D N -2.022 118.405 120.400 0.046 0.000 2.117 162 D HA -0.115 4.525 4.640 0.001 0.000 0.197 162 D C 0.969 177.294 176.300 0.042 0.000 0.987 162 D CA 0.725 54.744 54.000 0.032 0.000 0.829 162 D CB -0.195 40.623 40.800 0.029 0.000 0.961 162 D HN 0.471 nan 8.370 nan 0.000 0.460 166 R N 0.583 120.967 120.500 -0.193 0.000 2.193 166 R HA 0.089 4.430 4.340 0.001 0.000 0.213 166 R C 0.203 176.326 176.300 -0.295 0.000 1.055 166 R CA 0.935 56.903 56.100 -0.219 0.000 0.995 166 R CB 0.322 30.488 30.300 -0.223 0.000 0.893 166 R HN -0.076 nan 8.270 nan 0.000 0.459 167 E N 0.156 120.101 120.200 -0.425 0.000 3.786 167 E HA 0.124 4.475 4.350 0.001 0.000 0.215 167 E C -2.071 174.348 176.600 -0.301 0.000 1.188 167 E CA -1.444 54.686 56.400 -0.451 0.000 1.248 167 E CB 1.310 30.491 29.700 -0.865 0.000 1.260 167 E HN 0.162 nan 8.360 nan 0.000 0.426 168 P HA -0.071 nan 4.420 nan 0.000 0.223 168 P C 1.459 178.696 177.300 -0.106 0.000 1.151 168 P CA 0.507 63.526 63.100 -0.136 0.000 0.787 168 P CB 0.567 32.208 31.700 -0.097 0.000 0.788 169 V N 0.150 120.004 119.914 -0.100 0.000 2.323 169 V HA -0.156 3.964 4.120 0.001 0.000 0.244 169 V C 2.810 178.870 176.094 -0.057 0.000 1.041 169 V CA 1.424 63.687 62.300 -0.061 0.000 1.025 169 V CB -1.039 30.755 31.823 -0.049 0.000 0.656 169 V HN -0.071 nan 8.190 nan 0.000 0.451 170 V N -0.216 119.647 119.914 -0.085 0.000 2.287 170 V HA -0.298 3.822 4.120 0.001 0.000 0.248 170 V C 2.346 178.389 176.094 -0.086 0.000 1.053 170 V CA 2.170 64.433 62.300 -0.062 0.000 1.027 170 V CB -0.536 31.259 31.823 -0.046 0.000 0.646 170 V HN 0.444 nan 8.190 nan 0.000 0.447 171 L N -0.398 120.727 121.223 -0.163 0.000 2.012 171 L HA -0.077 4.264 4.340 0.001 0.000 0.210 171 L C 1.813 178.660 176.870 -0.039 0.000 1.073 171 L CA 1.220 55.970 54.840 -0.150 0.000 0.748 171 L CB -0.498 41.461 42.059 -0.168 0.000 0.891 171 L HN 0.453 nan 8.230 nan 0.000 0.431 175 R N 1.692 122.286 120.500 0.157 0.000 2.081 175 R HA -0.199 4.142 4.340 0.001 0.000 0.235 175 R C 1.732 178.116 176.300 0.140 0.000 1.131 175 R CA 2.614 58.769 56.100 0.092 0.000 0.960 175 R CB -0.059 30.243 30.300 0.003 0.000 0.856 175 R HN 0.254 nan 8.270 nan 0.000 0.436 176 D N -0.432 120.051 120.400 0.138 0.000 2.123 176 D HA -0.137 4.504 4.640 0.001 0.000 0.196 176 D C 1.811 178.254 176.300 0.238 0.000 0.992 176 D CA 1.368 55.479 54.000 0.185 0.000 0.833 176 D CB 0.100 40.988 40.800 0.147 0.000 0.954 176 D HN 0.107 nan 8.370 nan 0.000 0.455 177 V N 0.148 120.195 119.914 0.221 0.000 2.343 177 V HA -0.188 3.933 4.120 0.001 0.000 0.247 177 V C 2.173 178.405 176.094 0.229 0.000 1.051 177 V CA 1.654 64.089 62.300 0.225 0.000 1.036 177 V CB -0.721 31.239 31.823 0.230 0.000 0.654 177 V HN 0.250 nan 8.190 nan 0.000 0.451 178 F N 0.349 120.370 119.950 0.119 0.000 2.102 178 F HA -0.171 4.357 4.527 0.001 0.000 0.298 178 F C 2.247 177.983 175.800 -0.107 0.000 1.105 178 F CA 1.815 59.850 58.000 0.059 0.000 1.239 178 F CB -0.166 38.823 39.000 -0.018 0.000 0.991 178 F HN -0.066 nan 8.300 nan 0.000 0.474 179 V N -0.462 119.458 119.914 0.010 0.000 2.970 179 V HA -0.207 3.913 4.120 0.001 0.000 0.260 179 V C 1.532 177.282 176.094 -0.573 0.000 1.100 179 V CA 1.494 63.573 62.300 -0.367 0.000 1.122 179 V CB -0.792 30.741 31.823 -0.483 0.000 0.721 179 V HN 0.401 nan 8.190 nan 0.000 0.483 180 H N -0.939 118.053 119.070 -0.131 0.000 2.549 180 H HA 0.209 4.766 4.556 0.002 0.000 0.279 180 H C 0.762 176.031 175.328 -0.098 0.000 1.018 180 H CA 0.012 56.014 56.048 -0.077 0.000 1.175 180 H CB 0.210 29.957 29.762 -0.025 0.000 1.485 180 H HN 0.330 nan 8.280 nan 0.000 0.543 181 T N 1.745 116.231 114.554 -0.114 0.000 2.901 181 T HA -0.072 4.279 4.350 0.001 0.000 0.301 181 T C 0.559 175.174 174.700 -0.142 0.000 1.012 181 T CA -0.228 61.791 62.100 -0.135 0.000 1.135 181 T CB 1.175 69.915 68.868 -0.213 0.000 0.936 181 T HN 0.264 nan 8.240 nan 0.000 0.539 182 D N 2.381 122.728 120.400 -0.088 0.000 2.520 182 D HA -0.071 4.569 4.640 0.001 0.000 0.243 182 D C 1.342 177.606 176.300 -0.060 0.000 1.160 182 D CA 0.152 54.120 54.000 -0.052 0.000 0.877 182 D CB 0.703 41.494 40.800 -0.014 0.000 1.150 182 D HN 0.634 nan 8.370 nan 0.000 0.494 183 K N 3.319 123.683 120.400 -0.059 0.000 2.097 183 K HA -0.211 4.109 4.320 0.001 0.000 0.206 183 K C 1.550 178.157 176.600 0.012 0.000 1.049 183 K CA 0.799 57.054 56.287 -0.053 0.000 0.933 183 K CB 0.032 32.494 32.500 -0.063 0.000 0.717 183 K HN 0.204 nan 8.250 nan 0.000 0.442 184 E N 1.265 121.464 120.200 -0.001 0.000 2.106 184 E HA -0.060 4.291 4.350 0.001 0.000 0.192 184 E C 2.103 178.678 176.600 -0.041 0.000 0.984 184 E CA 1.612 58.004 56.400 -0.014 0.000 0.806 184 E CB -0.571 29.123 29.700 -0.009 0.000 0.750 184 E HN 0.459 nan 8.360 nan 0.000 0.458 185 G N -0.781 108.022 108.800 0.006 0.000 2.408 185 G HA2 -0.293 3.668 3.960 0.001 0.000 0.217 185 G HA3 -0.293 3.668 3.960 0.001 0.000 0.217 185 G C 1.604 176.494 174.900 -0.016 0.000 1.150 185 G CA 0.857 45.989 45.100 0.053 0.000 0.776 185 G HN 0.395 nan 8.290 nan 0.000 0.542 186 Y N 1.823 122.020 120.300 -0.171 0.000 2.089 186 Y HA 0.010 4.560 4.550 0.001 0.000 0.282 186 Y C 2.995 178.850 175.900 -0.076 0.000 1.139 186 Y CA 1.799 59.805 58.100 -0.156 0.000 1.123 186 Y CB -0.326 38.017 38.460 -0.196 0.000 0.980 186 Y HN 0.239 nan 8.280 nan 0.000 0.493 187 A N -0.768 122.132 122.820 0.134 0.000 1.940 187 A HA -0.209 4.112 4.320 0.001 0.000 0.219 187 A C 2.370 179.869 177.584 -0.143 0.000 1.176 187 A CA 2.134 54.196 52.037 0.042 0.000 0.631 187 A CB -1.167 17.865 19.000 0.054 0.000 0.814 187 A HN 0.511 nan 8.150 nan 0.000 0.446 188 S N 0.138 115.662 115.700 -0.293 0.000 2.402 188 S HA -0.110 4.361 4.470 0.001 0.000 0.229 188 S C 1.853 176.159 174.600 -0.490 0.000 1.021 188 S CA 1.055 58.907 58.200 -0.579 0.000 0.974 188 S CB -0.372 62.101 63.200 -1.211 0.000 0.800 188 S HN 0.660 nan 8.310 nan 0.000 0.484 189 N N 0.786 119.323 118.700 -0.272 0.000 2.250 189 N HA -0.016 4.725 4.740 0.001 0.000 0.181 189 N C 1.796 177.125 175.510 -0.302 0.000 1.017 189 N CA 0.793 53.782 53.050 -0.101 0.000 0.866 189 N CB -0.412 38.112 38.487 0.063 0.000 0.985 189 N HN 0.345 nan 8.380 nan 0.000 0.429 190 C N 1.551 120.637 119.300 -0.358 0.000 2.391 190 C HA -0.122 4.339 4.460 0.001 0.000 0.276 190 C C 2.566 177.326 174.990 -0.384 0.000 1.217 190 C CA 0.792 59.570 59.018 -0.400 0.000 1.766 190 C CB -0.974 26.767 27.740 0.000 0.000 2.046 190 C HN 0.519 nan 8.230 nan 0.000 0.475 191 E N 0.565 120.632 120.200 -0.222 0.000 2.072 191 E HA -0.113 4.238 4.350 0.001 0.000 0.191 191 E C 2.387 178.880 176.600 -0.177 0.000 0.985 191 E CA 1.210 57.516 56.400 -0.157 0.000 0.801 191 E CB -0.266 29.363 29.700 -0.118 0.000 0.750 191 E HN 0.670 nan 8.360 nan 0.000 0.452 192 A N 1.059 123.779 122.820 -0.168 0.000 1.908 192 A HA -0.196 4.125 4.320 0.001 0.000 0.218 192 A C 2.171 179.633 177.584 -0.203 0.000 1.181 192 A CA 1.263 53.234 52.037 -0.111 0.000 0.627 192 A CB -0.614 18.380 19.000 -0.010 0.000 0.818 192 A HN 0.150 nan 8.150 nan 0.000 0.445 193 I N -0.479 119.850 120.570 -0.402 0.000 2.252 193 I HA -0.204 3.966 4.170 0.001 0.000 0.245 193 I C 2.245 178.077 176.117 -0.475 0.000 1.102 193 I CA 1.621 62.607 61.300 -0.524 0.000 1.385 193 I CB -0.350 37.086 38.000 -0.941 0.000 1.064 193 I HN 0.282 nan 8.210 nan 0.000 0.414 194 D N 1.156 121.212 120.400 -0.572 0.000 2.117 194 D HA -0.154 4.487 4.640 0.001 0.000 0.197 194 D C 2.171 178.453 176.300 -0.029 0.000 0.987 194 D CA 1.533 55.435 54.000 -0.163 0.000 0.829 194 D CB 0.029 40.842 40.800 0.022 0.000 0.961 194 D HN 0.280 nan 8.370 nan 0.000 0.460 195 A N -0.218 122.563 122.820 -0.065 0.000 2.121 195 A HA 0.300 4.621 4.320 0.001 0.000 0.218 195 A C 1.254 178.829 177.584 -0.016 0.000 1.154 195 A CA 1.015 53.038 52.037 -0.023 0.000 0.679 195 A CB -0.412 18.573 19.000 -0.024 0.000 0.795 195 A HN 0.287 nan 8.150 nan 0.000 0.458 196 A N 0.469 123.269 122.820 -0.033 0.000 2.252 196 A HA 0.511 4.832 4.320 0.001 0.000 0.309 196 A C -0.827 176.764 177.584 0.011 0.000 1.285 196 A CA -0.349 51.680 52.037 -0.014 0.000 0.900 196 A CB 0.213 19.196 19.000 -0.028 0.000 1.157 196 A HN 0.185 nan 8.150 nan 0.000 0.536 197 D N 2.921 123.331 120.400 0.016 0.000 2.462 197 D HA 0.404 5.044 4.640 0.001 0.000 0.245 197 D C -0.378 175.932 176.300 0.018 0.000 1.122 197 D CA -0.407 53.609 54.000 0.026 0.000 0.864 197 D CB 1.171 41.989 40.800 0.029 0.000 1.098 197 D HN 0.164 nan 8.370 nan 0.000 0.541 198 L N 3.777 125.011 121.223 0.019 0.000 2.700 198 L HA 0.330 4.671 4.340 0.001 0.000 0.234 198 L C 2.168 179.044 176.870 0.010 0.000 1.156 198 L CA 0.142 54.989 54.840 0.011 0.000 0.946 198 L CB -0.428 41.637 42.059 0.011 0.000 1.216 198 L HN 0.360 nan 8.230 nan 0.000 0.493 199 R N 0.540 121.049 120.500 0.015 0.000 2.096 199 R HA -0.181 4.159 4.340 0.001 0.000 0.240 199 R C -0.330 175.973 176.300 0.004 0.000 1.139 199 R CA 1.774 57.881 56.100 0.011 0.000 0.952 199 R CB -1.375 28.933 30.300 0.014 0.000 0.854 199 R HN 0.292 nan 8.270 nan 0.000 0.436 200 P HA -0.171 nan 4.420 nan 0.000 0.217 200 P C 0.142 177.438 177.300 -0.006 0.000 1.148 200 P CA 1.457 64.555 63.100 -0.002 0.000 0.828 200 P CB 0.064 31.763 31.700 -0.003 0.000 0.783 201 E N -1.277 118.918 120.200 -0.008 0.000 2.481 201 E HA 0.229 4.580 4.350 0.001 0.000 0.198 201 E C 1.839 178.432 176.600 -0.012 0.000 1.027 201 E CA 0.231 56.623 56.400 -0.014 0.000 0.900 201 E CB -0.334 29.352 29.700 -0.022 0.000 0.993 201 E HN 0.090 nan 8.360 nan 0.000 0.482 202 A N 2.602 125.419 122.820 -0.005 0.000 1.940 202 A HA -0.110 4.211 4.320 0.001 0.000 0.219 202 A C -0.278 177.305 177.584 -0.002 0.000 1.176 202 A CA 1.173 53.209 52.037 -0.001 0.000 0.631 202 A CB -1.227 17.776 19.000 0.005 0.000 0.814 202 A HN 0.144 nan 8.150 nan 0.000 0.446 203 P HA 0.038 nan 4.420 nan 0.000 0.233 203 P C 1.158 178.454 177.300 -0.006 0.000 1.167 203 P CA 1.302 64.400 63.100 -0.004 0.000 0.770 203 P CB -0.143 31.554 31.700 -0.005 0.000 0.837 204 G N -0.768 108.025 108.800 -0.011 0.000 3.088 204 G HA2 0.076 4.037 3.960 0.001 0.000 0.212 204 G HA3 0.076 4.037 3.960 0.001 0.000 0.212 204 G C 0.372 175.262 174.900 -0.016 0.000 1.173 204 G CA -0.176 44.914 45.100 -0.017 0.000 0.779 204 G HN 0.229 nan 8.290 nan 0.000 0.540 205 I N 0.969 121.534 120.570 -0.007 0.000 2.379 205 I HA 0.143 4.314 4.170 0.001 0.000 0.290 205 I C 0.831 176.953 176.117 0.008 0.000 1.063 205 I CA 0.092 61.391 61.300 -0.001 0.000 1.351 205 I CB 1.327 39.331 38.000 0.007 0.000 1.410 205 I HN -0.062 nan 8.210 nan 0.000 0.505 206 K N 5.672 126.076 120.400 0.007 0.000 2.455 206 K HA 0.200 4.521 4.320 0.001 0.000 0.206 206 K C -0.250 176.364 176.600 0.024 0.000 1.027 206 K CA -0.035 56.259 56.287 0.013 0.000 1.113 206 K CB 0.674 33.176 32.500 0.003 0.000 0.850 206 K HN 0.561 nan 8.250 nan 0.000 0.503 207 V N -0.846 119.090 119.914 0.035 0.000 2.834 207 V HA 0.485 4.605 4.120 0.001 0.000 0.313 207 V C -2.716 173.433 176.094 0.092 0.000 1.060 207 V CA -2.883 59.448 62.300 0.051 0.000 0.989 207 V CB 0.957 32.811 31.823 0.052 0.000 1.041 207 V HN -0.076 nan 8.190 nan 0.000 0.459 208 P HA 0.390 nan 4.420 nan 0.000 0.261 208 P C -0.591 176.966 177.300 0.428 0.000 1.183 208 P CA 0.626 63.855 63.100 0.214 0.000 0.761 208 P CB 0.398 32.139 31.700 0.068 0.000 0.785 209 A N 3.600 126.637 122.820 0.362 0.000 2.393 209 A HA 0.686 5.006 4.320 0.001 0.000 0.306 209 A C -1.467 175.954 177.584 -0.272 0.000 1.050 209 A CA -0.636 51.472 52.037 0.118 0.000 0.724 209 A CB 1.025 20.055 19.000 0.051 0.000 1.248 209 A HN 0.522 nan 8.150 nan 0.000 0.424 210 L N 2.759 123.557 121.223 -0.708 0.000 2.365 210 L HA 0.799 5.139 4.340 0.001 0.000 0.273 210 L C -1.278 175.368 176.870 -0.373 0.000 1.000 210 L CA -0.390 53.961 54.840 -0.815 0.000 0.819 210 L CB 2.102 43.247 42.059 -1.524 0.000 1.284 210 L HN 0.419 nan 8.230 nan 0.000 0.418 211 V N 6.499 126.283 119.914 -0.217 0.000 2.384 211 V HA 0.487 4.607 4.120 0.001 0.000 0.287 211 V C 0.021 176.022 176.094 -0.156 0.000 1.020 211 V CA -0.357 61.894 62.300 -0.080 0.000 0.850 211 V CB 1.401 33.284 31.823 0.100 0.000 0.987 211 V HN 0.635 nan 8.190 nan 0.000 0.436 212 I N 3.765 124.245 120.570 -0.150 0.000 2.377 212 I HA 0.526 4.697 4.170 0.001 0.000 0.293 212 I C 0.184 176.257 176.117 -0.073 0.000 0.987 212 I CA 0.181 61.359 61.300 -0.204 0.000 1.185 212 I CB 1.948 39.814 38.000 -0.224 0.000 1.341 212 I HN 0.582 nan 8.210 nan 0.000 0.455 213 S N 3.056 118.689 115.700 -0.110 0.000 2.638 213 S HA 0.717 5.188 4.470 0.001 0.000 0.302 213 S C -0.110 174.491 174.600 0.003 0.000 1.096 213 S CA -0.736 57.489 58.200 0.041 0.000 0.953 213 S CB 2.059 65.390 63.200 0.219 0.000 1.107 213 S HN 0.756 nan 8.310 nan 0.000 0.503 214 G N 0.390 109.214 108.800 0.041 0.000 2.372 214 G HA2 0.443 4.403 3.960 0.001 0.000 0.323 214 G HA3 0.443 4.403 3.960 0.001 0.000 0.323 214 G C 0.614 175.505 174.900 -0.016 0.000 1.152 214 G CA -0.483 44.628 45.100 0.018 0.000 0.906 214 G HN 0.609 nan 8.290 nan 0.000 0.460 215 T N 1.415 115.896 114.554 -0.120 0.000 2.737 215 T HA -0.156 4.195 4.350 0.001 0.000 0.269 215 T C 1.501 175.996 174.700 -0.342 0.000 1.040 215 T CA 1.289 63.219 62.100 -0.283 0.000 1.142 215 T CB -0.178 68.380 68.868 -0.516 0.000 0.861 215 T HN 0.628 nan 8.240 nan 0.000 0.456 216 H N 0.219 119.315 119.070 0.045 0.000 2.517 216 H HA 0.231 4.787 4.556 0.001 0.000 0.282 216 H C 0.142 175.496 175.328 0.044 0.000 1.023 216 H CA -0.264 55.810 56.048 0.043 0.000 1.169 216 H CB 0.012 29.802 29.762 0.045 0.000 1.454 216 H HN 0.272 nan 8.280 nan 0.000 0.556 217 D N 1.223 121.686 120.400 0.105 0.000 2.339 217 D HA 0.039 4.680 4.640 0.001 0.000 0.256 217 D C 0.972 177.304 176.300 0.055 0.000 1.214 217 D CA -0.152 53.908 54.000 0.101 0.000 0.877 217 D CB 0.871 41.750 40.800 0.132 0.000 1.111 217 D HN 0.175 nan 8.370 nan 0.000 0.478 218 L N 3.044 124.282 121.223 0.025 0.000 2.513 218 L HA 0.177 4.518 4.340 0.001 0.000 0.222 218 L C 2.171 179.002 176.870 -0.065 0.000 1.096 218 L CA 0.187 55.020 54.840 -0.011 0.000 0.857 218 L CB 0.060 42.114 42.059 -0.009 0.000 1.026 218 L HN 0.410 nan 8.230 nan 0.000 0.469 219 A N 0.348 123.082 122.820 -0.144 0.000 1.935 219 A HA 0.438 4.759 4.320 0.001 0.000 0.214 219 A C 1.152 178.662 177.584 -0.124 0.000 1.178 219 A CA 0.984 52.872 52.037 -0.247 0.000 0.640 219 A CB -0.046 18.587 19.000 -0.610 0.000 0.825 219 A HN 0.258 nan 8.150 nan 0.000 0.447 220 A N 0.008 122.808 122.820 -0.032 0.000 2.402 220 A HA 0.583 4.904 4.320 0.001 0.000 0.291 220 A C -0.010 177.626 177.584 0.086 0.000 1.051 220 A CA 0.086 52.172 52.037 0.082 0.000 0.716 220 A CB 0.469 19.584 19.000 0.192 0.000 1.223 220 A HN 0.539 nan 8.150 nan 0.000 0.425 221 T N 0.563 115.154 114.554 0.061 0.000 2.902 221 T HA 0.572 4.922 4.350 0.001 0.000 0.280 221 T C -1.911 172.830 174.700 0.068 0.000 0.992 221 T CA -1.713 60.417 62.100 0.050 0.000 1.015 221 T CB 1.118 70.000 68.868 0.023 0.000 1.044 221 T HN 0.189 nan 8.240 nan 0.000 0.520 222 P HA -0.134 nan 4.420 nan 0.000 0.216 222 P C 1.716 179.010 177.300 -0.011 0.000 1.154 222 P CA 1.798 64.957 63.100 0.099 0.000 0.865 222 P CB -0.322 31.428 31.700 0.084 0.000 0.789 223 A N -0.446 122.357 122.820 -0.028 0.000 1.883 223 A HA -0.304 4.016 4.320 0.001 0.000 0.217 223 A C 2.273 179.817 177.584 -0.068 0.000 1.186 223 A CA 1.911 53.908 52.037 -0.067 0.000 0.624 223 A CB -1.449 17.528 19.000 -0.039 0.000 0.822 223 A HN 0.214 nan 8.150 nan 0.000 0.444 224 Q N -1.024 118.765 119.800 -0.018 0.000 2.135 224 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 224 Q C 2.194 178.195 176.000 0.002 0.000 0.981 224 Q CA 1.267 57.071 55.803 0.002 0.000 0.856 224 Q CB -0.417 28.344 28.738 0.037 0.000 0.902 224 Q HN 0.708 nan 8.270 nan 0.000 0.425 225 G N 0.570 109.386 108.800 0.027 0.000 2.403 225 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 225 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 225 G C 1.345 176.177 174.900 -0.113 0.000 1.154 225 G CA 0.206 45.357 45.100 0.085 0.000 0.784 225 G HN 0.171 nan 8.290 nan 0.000 0.538 226 R N 0.166 120.420 120.500 -0.410 0.000 2.092 226 R HA -0.022 4.319 4.340 0.001 0.000 0.231 226 R C 2.406 178.564 176.300 -0.237 0.000 1.119 226 R CA 1.227 56.986 56.100 -0.568 0.000 0.970 226 R CB -0.295 29.630 30.300 -0.624 0.000 0.864 226 R HN 0.508 nan 8.270 nan 0.000 0.440 227 E N 1.219 121.334 120.200 -0.141 0.000 2.077 227 E HA -0.193 4.158 4.350 0.001 0.000 0.193 227 E C 2.016 178.589 176.600 -0.044 0.000 0.989 227 E CA 0.815 57.170 56.400 -0.075 0.000 0.800 227 E CB 0.007 29.679 29.700 -0.047 0.000 0.746 227 E HN 0.286 nan 8.360 nan 0.000 0.452 228 L N 0.259 121.466 121.223 -0.026 0.000 2.005 228 L HA -0.133 4.208 4.340 0.001 0.000 0.207 228 L C 2.506 179.378 176.870 0.003 0.000 1.072 228 L CA 1.509 56.351 54.840 0.003 0.000 0.744 228 L CB -0.443 41.634 42.059 0.030 0.000 0.895 228 L HN 0.233 nan 8.230 nan 0.000 0.433 229 A N -0.614 122.208 122.820 0.003 0.000 1.908 229 A HA -0.262 4.058 4.320 0.001 0.000 0.218 229 A C 2.072 179.652 177.584 -0.007 0.000 1.181 229 A CA 1.720 53.767 52.037 0.016 0.000 0.627 229 A CB -0.537 18.496 19.000 0.056 0.000 0.818 229 A HN 0.656 nan 8.150 nan 0.000 0.445 230 Q N -0.868 118.910 119.800 -0.036 0.000 2.224 230 Q HA -0.059 4.281 4.340 0.001 0.000 0.203 230 Q C 2.309 178.300 176.000 -0.015 0.000 0.970 230 Q CA 1.139 56.923 55.803 -0.031 0.000 0.865 230 Q CB -0.314 28.395 28.738 -0.049 0.000 0.922 230 Q HN 0.702 nan 8.270 nan 0.000 0.445 231 A N 0.884 123.697 122.820 -0.012 0.000 2.014 231 A HA -0.004 4.316 4.320 0.001 0.000 0.218 231 A C 1.208 178.792 177.584 0.000 0.000 1.163 231 A CA 0.420 52.454 52.037 -0.006 0.000 0.652 231 A CB -0.040 18.957 19.000 -0.004 0.000 0.808 231 A HN 0.206 nan 8.150 nan 0.000 0.449 232 I N 1.096 121.669 120.570 0.005 0.000 2.297 232 I HA 0.344 4.514 4.170 0.001 0.000 0.291 232 I C 0.622 176.749 176.117 0.017 0.000 1.033 232 I CA -0.577 60.730 61.300 0.013 0.000 1.253 232 I CB 1.302 39.313 38.000 0.018 0.000 1.396 232 I HN 0.218 nan 8.210 nan 0.000 0.476 233 A N 5.027 127.857 122.820 0.016 0.000 2.566 233 A HA 0.381 4.702 4.320 0.001 0.000 0.245 233 A C 1.399 179.003 177.584 0.032 0.000 1.056 233 A CA 0.759 52.808 52.037 0.020 0.000 0.757 233 A CB -0.456 18.553 19.000 0.015 0.000 0.979 233 A HN 1.250 nan 8.150 nan 0.000 0.508 234 G N 1.041 109.862 108.800 0.035 0.000 2.179 234 G HA2 0.123 4.084 3.960 0.001 0.000 0.260 234 G HA3 0.123 4.084 3.960 0.001 0.000 0.260 234 G C 0.618 175.557 174.900 0.066 0.000 0.977 234 G CA 0.487 45.617 45.100 0.051 0.000 0.641 234 G HN 2.254 nan 8.290 nan 0.000 0.533 235 A N 0.152 123.003 122.820 0.051 0.000 2.462 235 A HA 0.643 4.964 4.320 0.001 0.000 0.243 235 A C 0.722 178.328 177.584 0.036 0.000 1.076 235 A CA 0.555 52.616 52.037 0.039 0.000 0.773 235 A CB 0.300 19.314 19.000 0.022 0.000 1.010 235 A HN 0.645 nan 8.150 nan 0.000 0.493 236 R N 1.408 121.908 120.500 -0.000 0.000 2.346 236 R HA 0.396 4.737 4.340 0.001 0.000 0.311 236 R C -1.675 174.619 176.300 -0.009 0.000 0.983 236 R CA -0.419 55.681 56.100 -0.001 0.000 0.880 236 R CB 0.779 31.065 30.300 -0.023 0.000 1.100 236 R HN 0.760 nan 8.270 nan 0.000 0.453 237 Y N 4.351 124.606 120.300 -0.076 0.000 2.328 237 Y HA 0.409 4.960 4.550 0.001 0.000 0.337 237 Y C -1.284 174.571 175.900 -0.074 0.000 1.008 237 Y CA -0.507 57.547 58.100 -0.077 0.000 1.129 237 Y CB 1.281 39.712 38.460 -0.049 0.000 1.185 237 Y HN 0.231 nan 8.280 nan 0.000 0.476 238 V N 6.550 125.991 119.914 -0.788 0.000 2.588 238 V HA 0.339 4.460 4.120 0.001 0.000 0.304 238 V C -0.802 174.800 176.094 -0.820 0.000 1.042 238 V CA -1.026 60.892 62.300 -0.636 0.000 0.877 238 V CB 1.756 33.363 31.823 -0.359 0.000 0.996 238 V HN 0.784 nan 8.190 nan 0.000 0.425 239 E N 4.034 123.893 120.200 -0.569 0.000 2.171 239 E HA 0.678 5.028 4.350 0.001 0.000 0.271 239 E C -1.477 175.024 176.600 -0.165 0.000 0.916 239 E CA -0.556 55.639 56.400 -0.341 0.000 0.774 239 E CB 1.494 31.102 29.700 -0.152 0.000 1.128 239 E HN 0.586 nan 8.360 nan 0.000 0.403 240 L N 2.804 123.964 121.223 -0.105 0.000 2.330 240 L HA 0.327 4.668 4.340 0.001 0.000 0.271 240 L C -0.110 176.755 176.870 -0.009 0.000 1.013 240 L CA -0.993 53.824 54.840 -0.038 0.000 0.816 240 L CB 1.481 43.542 42.059 0.003 0.000 1.287 240 L HN 0.565 nan 8.230 nan 0.000 0.435 241 D N 2.133 122.553 120.400 0.032 0.000 2.551 241 D HA 0.487 5.127 4.640 0.001 0.000 0.223 241 D C -0.475 175.933 176.300 0.179 0.000 1.144 241 D CA 0.254 54.309 54.000 0.093 0.000 1.025 241 D CB 0.169 41.039 40.800 0.116 0.000 1.085 241 D HN 0.619 nan 8.370 nan 0.000 0.506 242 A N 1.322 124.254 122.820 0.187 0.000 2.581 242 A HA 0.627 4.948 4.320 0.001 0.000 0.290 242 A C -0.126 177.569 177.584 0.186 0.000 1.119 242 A CA -0.553 51.583 52.037 0.165 0.000 0.670 242 A CB 1.287 20.311 19.000 0.039 0.000 1.280 242 A HN 0.263 nan 8.150 nan 0.000 0.425 243 S N -1.795 113.970 115.700 0.109 0.000 3.006 243 S HA 0.280 4.751 4.470 0.001 0.000 0.225 243 S C 1.274 175.891 174.600 0.028 0.000 1.097 243 S CA 0.906 59.171 58.200 0.108 0.000 1.260 243 S CB 0.046 63.307 63.200 0.102 0.000 1.085 243 S HN 0.997 nan 8.310 nan 0.000 0.568 244 H N 0.059 119.041 119.070 -0.147 0.000 2.448 244 H HA 0.383 4.939 4.556 0.001 0.000 0.292 244 H C 0.398 175.486 175.328 -0.400 0.000 1.035 244 H CA 1.104 57.024 56.048 -0.213 0.000 1.349 244 H CB 0.000 29.674 29.762 -0.147 0.000 1.425 244 H HN 0.251 nan 8.280 nan 0.000 0.539 245 I N 2.334 122.516 120.570 -0.648 0.000 2.325 245 I HA 0.052 4.223 4.170 0.001 0.000 0.285 245 I C 1.418 177.222 176.117 -0.523 0.000 1.128 245 I CA 0.258 61.091 61.300 -0.779 0.000 1.261 245 I CB -0.385 37.012 38.000 -1.004 0.000 1.529 245 I HN 0.332 nan 8.210 nan 0.000 0.557 246 S N 3.009 118.482 115.700 -0.380 0.000 2.453 246 S HA -0.156 4.315 4.470 0.001 0.000 0.231 246 S C 1.498 175.946 174.600 -0.253 0.000 1.005 246 S CA 0.835 58.919 58.200 -0.194 0.000 0.949 246 S CB -0.271 62.926 63.200 -0.005 0.000 0.774 246 S HN 0.695 nan 8.310 nan 0.000 0.510 247 N N 1.813 120.126 118.700 -0.645 0.000 2.459 247 N HA 0.001 4.742 4.740 0.001 0.000 0.181 247 N C 1.600 176.825 175.510 -0.476 0.000 1.046 247 N CA 0.880 53.312 53.050 -1.029 0.000 0.904 247 N CB -0.425 37.061 38.487 -1.668 0.000 0.964 247 N HN 0.529 nan 8.380 nan 0.000 0.444 248 I N 0.796 121.157 120.570 -0.350 0.000 2.512 248 I HA -0.055 4.116 4.170 0.001 0.000 0.247 248 I C 2.568 178.564 176.117 -0.201 0.000 1.094 248 I CA 0.566 61.768 61.300 -0.164 0.000 1.427 248 I CB -0.195 37.802 38.000 -0.005 0.000 1.149 248 I HN 0.098 nan 8.210 nan 0.000 0.438 249 E N 1.188 121.185 120.200 -0.337 0.000 2.153 249 E HA -0.144 4.206 4.350 0.001 0.000 0.194 249 E C 0.989 177.468 176.600 -0.201 0.000 0.988 249 E CA 0.961 56.996 56.400 -0.607 0.000 0.811 249 E CB 0.360 29.758 29.700 -0.503 0.000 0.746 249 E HN 0.121 nan 8.360 nan 0.000 0.466 250 R N -0.110 120.340 120.500 -0.084 0.000 2.989 250 R HA 0.310 4.650 4.340 0.001 0.000 0.340 250 R C 0.463 176.806 176.300 0.071 0.000 1.205 250 R CA 0.424 56.539 56.100 0.025 0.000 1.235 250 R CB 0.667 31.001 30.300 0.056 0.000 1.394 250 R HN 0.171 nan 8.270 nan 0.000 0.598 251 A N 0.694 123.538 122.820 0.041 0.000 1.873 251 A HA -0.210 4.111 4.320 0.001 0.000 0.218 251 A C 1.544 179.212 177.584 0.140 0.000 1.193 251 A CA 1.661 53.736 52.037 0.064 0.000 0.629 251 A CB -0.060 18.966 19.000 0.043 0.000 0.826 251 A HN 0.248 nan 8.150 nan 0.000 0.447 252 D N -0.258 120.210 120.400 0.113 0.000 2.117 252 D HA -0.049 4.591 4.640 0.001 0.000 0.197 252 D C 2.239 178.611 176.300 0.119 0.000 0.987 252 D CA 1.594 55.661 54.000 0.111 0.000 0.829 252 D CB -0.395 40.455 40.800 0.083 0.000 0.961 252 D HN 0.429 nan 8.370 nan 0.000 0.460 253 A N 0.047 122.935 122.820 0.112 0.000 1.929 253 A HA -0.109 4.212 4.320 0.001 0.000 0.216 253 A C 2.090 179.735 177.584 0.102 0.000 1.176 253 A CA 0.678 52.766 52.037 0.085 0.000 0.628 253 A CB -0.855 18.182 19.000 0.062 0.000 0.816 253 A HN 0.258 nan 8.150 nan 0.000 0.444 254 F N 1.027 120.984 119.950 0.012 0.000 2.084 254 F HA -0.154 4.374 4.527 0.002 0.000 0.296 254 F C 2.525 178.352 175.800 0.045 0.000 1.111 254 F CA 2.291 60.301 58.000 0.016 0.000 1.224 254 F CB -0.397 38.613 39.000 0.017 0.000 0.991 254 F HN 0.194 nan 8.300 nan 0.000 0.471 255 T N 0.295 115.077 114.554 0.380 0.000 2.708 255 T HA -0.233 4.117 4.350 0.001 0.000 0.266 255 T C 1.822 176.603 174.700 0.135 0.000 1.037 255 T CA 1.782 64.058 62.100 0.294 0.000 1.146 255 T CB -0.317 68.697 68.868 0.243 0.000 0.865 255 T HN 0.051 nan 8.240 nan 0.000 0.435 256 K N 1.131 121.589 120.400 0.097 0.000 2.026 256 K HA -0.082 4.238 4.320 0.001 0.000 0.208 256 K C 2.280 178.886 176.600 0.009 0.000 1.048 256 K CA 1.797 58.115 56.287 0.053 0.000 0.929 256 K CB -1.011 31.517 32.500 0.047 0.000 0.713 256 K HN 0.262 nan 8.250 nan 0.000 0.439 257 T N 0.187 114.716 114.554 -0.041 0.000 2.684 257 T HA -0.133 4.217 4.350 0.001 0.000 0.267 257 T C 1.844 176.501 174.700 -0.071 0.000 1.036 257 T CA 1.730 63.774 62.100 -0.094 0.000 1.148 257 T CB -0.388 68.357 68.868 -0.204 0.000 0.863 257 T HN 0.007 nan 8.240 nan 0.000 0.436 258 V N 0.890 120.727 119.914 -0.128 0.000 2.307 258 V HA -0.114 4.007 4.120 0.001 0.000 0.245 258 V C 2.665 178.814 176.094 0.091 0.000 1.045 258 V CA 1.162 63.430 62.300 -0.053 0.000 1.024 258 V CB -0.606 31.138 31.823 -0.133 0.000 0.651 258 V HN 0.298 nan 8.190 nan 0.000 0.449 259 V N 0.229 120.189 119.914 0.076 0.000 2.295 259 V HA -0.261 3.859 4.120 0.001 0.000 0.246 259 V C 2.316 178.401 176.094 -0.014 0.000 1.049 259 V CA 2.256 64.593 62.300 0.062 0.000 1.024 259 V CB -0.705 31.140 31.823 0.038 0.000 0.648 259 V HN 0.544 nan 8.190 nan 0.000 0.447 260 D N -0.424 119.975 120.400 -0.001 0.000 2.104 260 D HA -0.208 4.432 4.640 0.001 0.000 0.194 260 D C 1.865 178.180 176.300 0.025 0.000 0.994 260 D CA 1.554 55.549 54.000 -0.009 0.000 0.830 260 D CB -0.387 40.422 40.800 0.015 0.000 0.959 260 D HN 0.474 nan 8.370 nan 0.000 0.452 261 F N 1.135 121.052 119.950 -0.054 0.000 2.102 261 F HA -0.095 4.432 4.527 0.001 0.000 0.298 261 F C 2.021 177.811 175.800 -0.017 0.000 1.105 261 F CA 1.184 59.158 58.000 -0.044 0.000 1.239 261 F CB -0.320 38.641 39.000 -0.066 0.000 0.991 261 F HN -0.103 nan 8.300 nan 0.000 0.474 262 L N -0.035 121.110 121.223 -0.130 0.000 2.291 262 L HA -0.090 4.251 4.340 0.001 0.000 0.214 262 L C 1.958 178.813 176.870 -0.026 0.000 1.120 262 L CA 1.470 56.213 54.840 -0.160 0.000 0.799 262 L CB -0.890 41.193 42.059 0.040 0.000 0.925 262 L HN 0.366 nan 8.230 nan 0.000 0.446 263 T N -4.720 109.799 114.554 -0.058 0.000 3.105 263 T HA 0.182 4.532 4.350 0.001 0.000 0.253 263 T C 0.617 175.251 174.700 -0.111 0.000 1.047 263 T CA -0.428 61.616 62.100 -0.095 0.000 0.944 263 T CB 0.061 68.771 68.868 -0.262 0.000 1.016 263 T HN 0.216 nan 8.240 nan 0.000 0.544 264 E N 0.000 120.114 120.200 -0.143 0.000 2.725 264 E HA 0.000 4.351 4.350 0.001 0.000 0.291 264 E CA 0.000 56.321 56.400 -0.133 0.000 0.976 264 E CB 0.000 29.606 29.700 -0.156 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440