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 3nx4_1_A DATA FIRST_RESID 2 DATA SEQUENCE QALILEQQDG KTLASVQHLE ESQLPAGDVT VDVHWSSLNY KDALAITGKG DATA SEQUENCE KIIRHFPXIP GIDFAGTVHA SEDPRFHAGQ EVLLTGWGVG ENHWGGLAER DATA SEQUENCE ARVKGDWLVA LPAGLSSRNA XIIGTAGFTA XLCVXALEDA GIRPQDGEVV DATA SEQUENCE VTGASGGVGS TAVALLHKLG YQVAAVSGRE STHGYLKSLG ANRILSRDEF DATA SEQUENCE AESRPLEKQL WAGAIDTVGD KVLAKVLAQX NYGGCVAACG LAGGFALPTT DATA SEQUENCE VXPFILRNVR LQGVDSVXTP PARRAEAWAR LVKDLPESFY AQAATEITLA DATA SEQUENCE DAPKFADAII NNQVQGRTLV KIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.835 176.000 -0.276 0.000 1.003 2 Q CA 0.000 55.528 55.803 -0.459 0.000 1.022 2 Q CB 0.000 28.447 28.738 -0.486 0.000 1.108 3 A N 2.199 124.874 122.820 -0.241 0.000 2.587 3 A HA 0.732 5.054 4.320 0.002 0.000 0.293 3 A C -1.990 175.485 177.584 -0.182 0.000 1.087 3 A CA -0.645 51.270 52.037 -0.204 0.000 0.692 3 A CB 1.511 20.372 19.000 -0.232 0.000 1.291 3 A HN 0.574 nan 8.150 nan 0.000 0.407 4 L N 2.432 123.559 121.223 -0.159 0.000 2.319 4 L HA 0.565 4.906 4.340 0.002 0.000 0.280 4 L C -0.859 175.910 176.870 -0.170 0.000 1.099 4 L CA 0.036 54.800 54.840 -0.127 0.000 0.828 4 L CB 0.021 42.028 42.059 -0.086 0.000 1.150 4 L HN 0.485 nan 8.230 nan 0.000 0.442 5 I N 6.556 127.042 120.570 -0.140 0.000 2.474 5 I HA 0.341 4.512 4.170 0.002 0.000 0.294 5 I C -0.473 175.607 176.117 -0.061 0.000 1.005 5 I CA -0.520 60.684 61.300 -0.159 0.000 1.113 5 I CB 1.774 39.684 38.000 -0.150 0.000 1.289 5 I HN 0.568 nan 8.210 nan 0.000 0.436 6 L N 5.924 127.135 121.223 -0.019 0.000 2.296 6 L HA 0.519 4.860 4.340 0.002 0.000 0.286 6 L C -0.348 176.688 176.870 0.277 0.000 1.023 6 L CA -0.499 54.420 54.840 0.131 0.000 0.812 6 L CB 1.561 43.740 42.059 0.200 0.000 1.223 6 L HN 0.567 nan 8.230 nan 0.000 0.421 7 E N 2.298 122.590 120.200 0.155 0.000 2.340 7 E HA 0.345 4.697 4.350 0.002 0.000 0.273 7 E C -1.431 175.037 176.600 -0.219 0.000 0.891 7 E CA -0.842 55.583 56.400 0.042 0.000 0.757 7 E CB 2.498 32.212 29.700 0.024 0.000 1.231 7 E HN 0.500 nan 8.360 nan 0.000 0.439 8 Q N 1.814 121.322 119.800 -0.487 0.000 2.341 8 Q HA 0.204 4.545 4.340 0.002 0.000 0.268 8 Q C 0.399 176.249 176.000 -0.251 0.000 1.013 8 Q CA -0.587 54.943 55.803 -0.455 0.000 0.798 8 Q CB 1.673 29.958 28.738 -0.755 0.000 1.253 8 Q HN 0.678 nan 8.270 nan 0.000 0.457 9 Q N 2.178 121.885 119.800 -0.155 0.000 2.046 9 Q HA -0.089 4.252 4.340 0.002 0.000 0.200 9 Q C -0.487 175.459 176.000 -0.089 0.000 0.975 9 Q CA 1.361 57.105 55.803 -0.097 0.000 0.836 9 Q CB 0.201 28.898 28.738 -0.067 0.000 0.896 9 Q HN 0.606 nan 8.270 nan 0.000 0.428 10 D N -1.077 119.267 120.400 -0.094 0.000 2.584 10 D HA 0.254 4.895 4.640 0.002 0.000 0.238 10 D C -0.494 175.761 176.300 -0.076 0.000 1.302 10 D CA 0.482 54.438 54.000 -0.073 0.000 0.884 10 D CB 0.804 41.575 40.800 -0.048 0.000 1.456 10 D HN 0.420 nan 8.370 nan 0.000 0.528 11 G N 2.143 110.884 108.800 -0.097 0.000 2.196 11 G HA2 -0.323 3.638 3.960 0.002 0.000 0.268 11 G HA3 -0.323 3.638 3.960 0.002 0.000 0.268 11 G C 0.181 175.028 174.900 -0.088 0.000 0.975 11 G CA 0.990 46.041 45.100 -0.082 0.000 0.648 11 G HN 0.494 nan 8.290 nan 0.000 0.538 12 K N -0.051 120.282 120.400 -0.111 0.000 2.397 12 K HA 0.670 4.991 4.320 0.002 0.000 0.253 12 K C -0.601 175.915 176.600 -0.141 0.000 0.932 12 K CA -0.854 55.376 56.287 -0.096 0.000 0.795 12 K CB 1.878 34.341 32.500 -0.063 0.000 1.159 12 K HN -0.017 nan 8.250 nan 0.000 0.424 13 T N 3.197 117.684 114.554 -0.112 0.000 2.907 13 T HA 0.274 4.625 4.350 0.002 0.000 0.298 13 T C -0.472 174.195 174.700 -0.056 0.000 1.017 13 T CA -0.368 61.668 62.100 -0.107 0.000 1.118 13 T CB 0.241 69.116 68.868 0.012 0.000 0.948 13 T HN 0.282 nan 8.240 nan 0.000 0.531 14 L N 2.637 123.830 121.223 -0.050 0.000 2.356 14 L HA 0.695 5.036 4.340 0.002 0.000 0.277 14 L C -0.037 176.835 176.870 0.003 0.000 0.996 14 L CA -0.649 54.177 54.840 -0.024 0.000 0.822 14 L CB 1.487 43.526 42.059 -0.034 0.000 1.256 14 L HN 0.791 nan 8.230 nan 0.000 0.413 15 A N 2.296 125.118 122.820 0.004 0.000 2.318 15 A HA 0.910 5.231 4.320 0.002 0.000 0.317 15 A C -0.505 177.076 177.584 -0.005 0.000 1.159 15 A CA -0.303 51.736 52.037 0.005 0.000 0.799 15 A CB 1.209 20.215 19.000 0.010 0.000 1.194 15 A HN 0.704 nan 8.150 nan 0.000 0.479 16 S N 0.839 116.531 115.700 -0.015 0.000 2.537 16 S HA 0.638 5.109 4.470 0.002 0.000 0.270 16 S C -0.893 173.688 174.600 -0.031 0.000 1.142 16 S CA -0.692 57.499 58.200 -0.015 0.000 0.870 16 S CB 1.064 64.259 63.200 -0.009 0.000 1.112 16 S HN 0.876 nan 8.310 nan 0.000 0.466 17 V N 2.675 122.572 119.914 -0.027 0.000 2.530 17 V HA 0.419 4.540 4.120 0.002 0.000 0.282 17 V C 0.141 176.217 176.094 -0.029 0.000 1.048 17 V CA 0.074 62.345 62.300 -0.048 0.000 0.997 17 V CB 0.745 32.541 31.823 -0.045 0.000 0.987 17 V HN 0.906 nan 8.190 nan 0.000 0.477 18 Q N 2.548 122.312 119.800 -0.061 0.000 2.495 18 Q HA 0.529 4.870 4.340 0.002 0.000 0.287 18 Q C -1.198 174.764 176.000 -0.063 0.000 1.078 18 Q CA -0.914 54.883 55.803 -0.011 0.000 0.793 18 Q CB 2.836 31.563 28.738 -0.019 0.000 1.459 18 Q HN 0.714 nan 8.270 nan 0.000 0.422 19 H N 1.123 120.171 119.070 -0.037 0.000 2.458 19 H HA 0.617 5.174 4.556 0.002 0.000 0.330 19 H C -0.633 174.683 175.328 -0.021 0.000 1.111 19 H CA -0.306 55.723 56.048 -0.032 0.000 1.245 19 H CB 1.323 31.070 29.762 -0.025 0.000 1.456 19 H HN 0.473 nan 8.280 nan 0.000 0.488 20 L N -0.717 120.541 121.223 0.058 0.000 2.479 20 L HA 0.561 4.903 4.340 0.002 0.000 0.255 20 L C -0.649 176.254 176.870 0.055 0.000 1.026 20 L CA -1.238 53.638 54.840 0.059 0.000 0.842 20 L CB 2.302 44.391 42.059 0.051 0.000 1.444 20 L HN 0.282 nan 8.230 nan 0.000 0.409 21 E N 0.970 121.207 120.200 0.062 0.000 2.331 21 E HA 0.065 4.417 4.350 0.002 0.000 0.272 21 E C 0.293 176.921 176.600 0.046 0.000 1.036 21 E CA 0.053 56.479 56.400 0.043 0.000 0.864 21 E CB 1.992 31.713 29.700 0.035 0.000 1.035 21 E HN 0.823 nan 8.360 nan 0.000 0.408 22 E N 1.668 121.878 120.200 0.018 0.000 2.160 22 E HA -0.189 4.163 4.350 0.002 0.000 0.195 22 E C 1.312 177.921 176.600 0.014 0.000 0.991 22 E CA 1.365 57.771 56.400 0.009 0.000 0.810 22 E CB 0.174 29.858 29.700 -0.027 0.000 0.742 22 E HN 0.448 nan 8.360 nan 0.000 0.466 23 S N -0.157 115.547 115.700 0.007 0.000 2.537 23 S HA -0.140 4.331 4.470 0.002 0.000 0.240 23 S C 1.564 176.152 174.600 -0.021 0.000 0.981 23 S CA 0.707 58.902 58.200 -0.008 0.000 0.948 23 S CB -0.096 63.099 63.200 -0.008 0.000 0.759 23 S HN 0.341 nan 8.310 nan 0.000 0.531 24 Q N 0.331 120.140 119.800 0.015 0.000 2.424 24 Q HA 0.300 4.641 4.340 0.002 0.000 0.204 24 Q C 0.225 176.143 176.000 -0.137 0.000 0.933 24 Q CA -0.002 55.800 55.803 -0.001 0.000 0.929 24 Q CB -0.138 28.695 28.738 0.158 0.000 1.037 24 Q HN 0.564 nan 8.270 nan 0.000 0.511 25 L N 3.098 124.299 121.223 -0.036 0.000 2.483 25 L HA 0.081 4.422 4.340 0.002 0.000 0.275 25 L C -1.713 174.979 176.870 -0.297 0.000 1.220 25 L CA -1.530 53.256 54.840 -0.090 0.000 0.833 25 L CB -0.327 41.752 42.059 0.035 0.000 1.102 25 L HN 0.016 nan 8.230 nan 0.000 0.490 26 P HA 0.048 nan 4.420 nan 0.000 0.271 26 P C -0.855 176.351 177.300 -0.156 0.000 1.238 26 P CA -0.461 62.404 63.100 -0.392 0.000 0.794 26 P CB 0.471 31.835 31.700 -0.561 0.000 0.959 27 A N 0.259 123.015 122.820 -0.106 0.000 2.371 27 A HA 0.630 4.951 4.320 0.002 0.000 0.257 27 A C 0.551 178.128 177.584 -0.012 0.000 1.089 27 A CA 0.475 52.478 52.037 -0.057 0.000 0.794 27 A CB -0.333 18.628 19.000 -0.066 0.000 1.029 27 A HN 0.790 nan 8.150 nan 0.000 0.488 28 G N 0.194 108.969 108.800 -0.042 0.000 2.411 28 G HA2 0.424 4.385 3.960 0.002 0.000 0.295 28 G HA3 0.424 4.385 3.960 0.002 0.000 0.295 28 G C -0.546 174.297 174.900 -0.095 0.000 1.542 28 G CA -0.375 44.673 45.100 -0.087 0.000 0.814 28 G HN 0.395 nan 8.290 nan 0.000 0.557 29 D N -0.972 119.345 120.400 -0.138 0.000 2.224 29 D HA 0.035 4.676 4.640 0.002 0.000 0.205 29 D C 1.130 177.381 176.300 -0.083 0.000 0.965 29 D CA 1.211 55.150 54.000 -0.103 0.000 0.852 29 D CB 0.537 41.270 40.800 -0.112 0.000 0.947 29 D HN 0.204 nan 8.370 nan 0.000 0.494 30 V N 0.902 120.749 119.914 -0.112 0.000 2.444 30 V HA 0.277 4.398 4.120 0.002 0.000 0.294 30 V C 0.061 176.113 176.094 -0.070 0.000 1.022 30 V CA -0.668 61.569 62.300 -0.105 0.000 0.850 30 V CB 2.014 33.707 31.823 -0.217 0.000 0.992 30 V HN -0.190 nan 8.190 nan 0.000 0.426 31 T N 4.630 119.161 114.554 -0.037 0.000 2.767 31 T HA 0.585 4.936 4.350 0.002 0.000 0.284 31 T C -0.255 174.423 174.700 -0.037 0.000 0.973 31 T CA -0.269 61.818 62.100 -0.021 0.000 0.996 31 T CB 1.371 70.265 68.868 0.042 0.000 0.927 31 T HN 0.393 nan 8.240 nan 0.000 0.456 32 V N 3.710 123.553 119.914 -0.118 0.000 2.495 32 V HA 0.332 4.454 4.120 0.002 0.000 0.298 32 V C -0.437 175.508 176.094 -0.249 0.000 1.031 32 V CA -1.094 61.101 62.300 -0.175 0.000 0.871 32 V CB 1.931 33.610 31.823 -0.240 0.000 0.988 32 V HN 0.780 nan 8.190 nan 0.000 0.432 33 D N 3.588 123.851 120.400 -0.228 0.000 2.339 33 D HA 0.280 4.922 4.640 0.002 0.000 0.241 33 D C -0.084 175.904 176.300 -0.520 0.000 1.183 33 D CA 0.035 53.853 54.000 -0.303 0.000 0.859 33 D CB 1.710 42.387 40.800 -0.205 0.000 1.067 33 D HN 0.226 nan 8.370 nan 0.000 0.484 34 V N 3.095 122.749 119.914 -0.433 0.000 2.555 34 V HA 0.062 4.183 4.120 0.002 0.000 0.286 34 V C 1.013 176.905 176.094 -0.336 0.000 1.044 34 V CA 0.092 62.165 62.300 -0.379 0.000 1.026 34 V CB 0.913 32.560 31.823 -0.295 0.000 0.981 34 V HN 0.650 nan 8.190 nan 0.000 0.480 35 H N 1.863 120.873 119.070 -0.099 0.000 2.788 35 H HA 0.234 4.791 4.556 0.002 0.000 0.262 35 H C -0.543 174.403 175.328 -0.637 0.000 0.968 35 H CA -0.081 55.767 56.048 -0.332 0.000 1.218 35 H CB 0.673 30.299 29.762 -0.227 0.000 1.443 35 H HN 0.568 nan 8.280 nan 0.000 0.478 36 W N 0.003 121.383 121.300 0.133 0.000 3.127 36 W HA 0.575 5.236 4.660 0.002 0.000 0.330 36 W C -0.338 176.245 176.519 0.106 0.000 1.187 36 W CA -0.633 56.771 57.345 0.098 0.000 1.198 36 W CB 1.941 31.459 29.460 0.096 0.000 1.408 36 W HN -0.200 nan 8.180 nan 0.000 0.529 37 S N 0.768 116.667 115.700 0.331 0.000 2.911 37 S HA 0.865 5.336 4.470 0.002 0.000 0.319 37 S C -0.701 174.025 174.600 0.210 0.000 1.154 37 S CA -0.167 58.180 58.200 0.245 0.000 0.857 37 S CB 1.189 64.491 63.200 0.170 0.000 1.279 37 S HN 0.711 nan 8.310 nan 0.000 0.593 38 S N -0.028 115.763 115.700 0.153 0.000 2.656 38 S HA 0.682 5.153 4.470 0.002 0.000 0.273 38 S C -1.999 172.657 174.600 0.094 0.000 1.168 38 S CA -0.857 57.417 58.200 0.122 0.000 0.817 38 S CB 0.673 63.952 63.200 0.133 0.000 1.146 38 S HN 0.629 nan 8.310 nan 0.000 0.475 39 L N 2.297 123.571 121.223 0.084 0.000 2.319 39 L HA 0.549 4.891 4.340 0.002 0.000 0.281 39 L C -0.191 176.737 176.870 0.098 0.000 1.005 39 L CA -0.746 54.143 54.840 0.082 0.000 0.828 39 L CB 1.384 43.493 42.059 0.085 0.000 1.227 39 L HN 0.667 nan 8.230 nan 0.000 0.415 40 N N 0.961 119.718 118.700 0.094 0.000 2.485 40 N HA 0.123 4.865 4.740 0.002 0.000 0.280 40 N C 0.555 176.142 175.510 0.128 0.000 1.205 40 N CA -0.590 52.531 53.050 0.118 0.000 0.959 40 N CB 1.531 40.084 38.487 0.108 0.000 1.206 40 N HN 0.501 nan 8.380 nan 0.000 0.545 41 Y N 1.156 121.480 120.300 0.041 0.000 2.151 41 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 41 Y C 2.535 178.453 175.900 0.030 0.000 1.166 41 Y CA 1.894 60.014 58.100 0.034 0.000 1.163 41 Y CB 0.160 38.635 38.460 0.025 0.000 0.974 41 Y HN 0.527 nan 8.280 nan 0.000 0.511 42 K N -0.031 120.439 120.400 0.117 0.000 2.097 42 K HA -0.192 4.129 4.320 0.002 0.000 0.206 42 K C 1.568 178.152 176.600 -0.026 0.000 1.049 42 K CA 1.751 58.059 56.287 0.034 0.000 0.933 42 K CB -0.202 32.337 32.500 0.064 0.000 0.717 42 K HN 0.400 nan 8.250 nan 0.000 0.442 43 D N 0.363 120.763 120.400 0.000 0.000 2.144 43 D HA -0.153 4.488 4.640 0.002 0.000 0.199 43 D C 1.748 178.027 176.300 -0.035 0.000 0.984 43 D CA 1.258 55.256 54.000 -0.003 0.000 0.834 43 D CB -0.063 40.753 40.800 0.027 0.000 0.955 43 D HN 0.310 nan 8.370 nan 0.000 0.465 44 A N 0.927 123.702 122.820 -0.075 0.000 1.898 44 A HA -0.101 4.221 4.320 0.002 0.000 0.216 44 A C 2.431 179.920 177.584 -0.158 0.000 1.181 44 A CA 0.732 52.703 52.037 -0.110 0.000 0.620 44 A CB -0.737 18.176 19.000 -0.146 0.000 0.819 44 A HN 0.161 nan 8.150 nan 0.000 0.442 45 L N -0.705 120.373 121.223 -0.242 0.000 2.012 45 L HA -0.243 4.099 4.340 0.002 0.000 0.210 45 L C 3.153 179.981 176.870 -0.070 0.000 1.073 45 L CA 1.218 55.948 54.840 -0.183 0.000 0.748 45 L CB -0.633 41.314 42.059 -0.187 0.000 0.891 45 L HN 0.452 nan 8.230 nan 0.000 0.431 46 A N 0.370 123.162 122.820 -0.046 0.000 1.865 46 A HA -0.220 4.102 4.320 0.002 0.000 0.217 46 A C 2.177 179.777 177.584 0.026 0.000 1.191 46 A CA 1.888 53.924 52.037 -0.002 0.000 0.623 46 A CB -0.787 18.206 19.000 -0.013 0.000 0.826 46 A HN 0.389 nan 8.150 nan 0.000 0.444 47 I N 0.170 120.743 120.570 0.004 0.000 2.394 47 I HA -0.173 3.998 4.170 0.002 0.000 0.251 47 I C 2.411 178.538 176.117 0.016 0.000 1.136 47 I CA 1.679 62.989 61.300 0.017 0.000 1.425 47 I CB -0.314 37.691 38.000 0.008 0.000 1.079 47 I HN 0.543 nan 8.210 nan 0.000 0.425 48 T N -2.501 112.050 114.554 -0.005 0.000 3.081 48 T HA 0.265 4.616 4.350 0.002 0.000 0.250 48 T C 1.581 176.282 174.700 0.001 0.000 1.100 48 T CA 0.437 62.531 62.100 -0.010 0.000 1.038 48 T CB 0.450 69.298 68.868 -0.032 0.000 0.962 48 T HN 0.496 nan 8.240 nan 0.000 0.516 49 G N 1.328 110.143 108.800 0.025 0.000 2.159 49 G HA2 -0.289 3.672 3.960 0.002 0.000 0.256 49 G HA3 -0.289 3.672 3.960 0.002 0.000 0.256 49 G C -0.047 174.869 174.900 0.026 0.000 0.977 49 G CA 0.415 45.543 45.100 0.046 0.000 0.652 49 G HN 0.850 nan 8.290 nan 0.000 0.531 50 K N 0.022 120.422 120.400 0.001 0.000 2.098 50 K HA 0.533 4.855 4.320 0.002 0.000 0.261 50 K C 1.505 178.101 176.600 -0.006 0.000 0.987 50 K CA 0.439 56.723 56.287 -0.005 0.000 0.916 50 K CB 0.581 33.070 32.500 -0.019 0.000 1.039 50 K HN 1.269 nan 8.250 nan 0.000 0.455 51 G N 2.218 111.020 108.800 0.003 0.000 2.176 51 G HA2 -0.335 3.626 3.960 0.002 0.000 0.253 51 G HA3 -0.335 3.626 3.960 0.002 0.000 0.253 51 G C 0.233 175.130 174.900 -0.005 0.000 0.979 51 G CA 0.559 45.659 45.100 0.001 0.000 0.641 51 G HN 0.833 nan 8.290 nan 0.000 0.530 52 K N -0.589 119.816 120.400 0.008 0.000 3.088 52 K HA -0.251 4.071 4.320 0.002 0.000 0.273 52 K C 1.788 178.390 176.600 0.002 0.000 1.111 52 K CA 1.140 57.434 56.287 0.011 0.000 0.803 52 K CB -1.099 31.393 32.500 -0.013 0.000 1.226 52 K HN 0.443 nan 8.250 nan 0.000 0.485 53 I N 0.644 121.216 120.570 0.004 0.000 2.252 53 I HA -0.174 3.998 4.170 0.002 0.000 0.245 53 I C 1.325 177.425 176.117 -0.027 0.000 1.102 53 I CA 1.123 62.416 61.300 -0.010 0.000 1.385 53 I CB -0.464 37.529 38.000 -0.012 0.000 1.064 53 I HN 0.192 nan 8.210 nan 0.000 0.414 54 I N 1.342 121.894 120.570 -0.031 0.000 2.321 54 I HA 0.219 4.390 4.170 0.002 0.000 0.291 54 I C 1.231 177.285 176.117 -0.105 0.000 0.998 54 I CA 0.067 61.278 61.300 -0.148 0.000 1.227 54 I CB 1.391 39.174 38.000 -0.363 0.000 1.368 54 I HN 0.118 nan 8.210 nan 0.000 0.466 55 R N 3.310 123.721 120.500 -0.148 0.000 2.365 55 R HA 0.174 4.515 4.340 0.002 0.000 0.223 55 R C -0.182 175.966 176.300 -0.253 0.000 0.899 55 R CA 0.039 56.052 56.100 -0.146 0.000 1.059 55 R CB 0.469 30.641 30.300 -0.213 0.000 1.086 55 R HN 0.535 nan 8.270 nan 0.000 0.522 56 H N -0.552 118.426 119.070 -0.154 0.000 2.489 56 H HA 0.312 4.869 4.556 0.003 0.000 0.343 56 H C -1.039 174.103 175.328 -0.310 0.000 1.086 56 H CA -0.380 55.615 56.048 -0.089 0.000 1.198 56 H CB 1.116 30.854 29.762 -0.040 0.000 1.490 56 H HN -0.134 nan 8.280 nan 0.000 0.504 57 F N 2.416 122.491 119.950 0.208 0.000 2.588 57 F HA 0.345 4.873 4.527 0.002 0.000 0.314 57 F C -1.500 174.401 175.800 0.169 0.000 1.069 57 F CA -1.520 56.574 58.000 0.157 0.000 0.931 57 F CB 1.127 40.179 39.000 0.087 0.000 1.260 57 F HN 0.441 nan 8.300 nan 0.000 0.465 61 P HA 0.522 nan 4.420 nan 0.000 0.293 61 P C -0.125 177.177 177.300 0.004 0.000 1.304 61 P CA -0.105 62.968 63.100 -0.045 0.000 0.767 61 P CB 1.419 33.096 31.700 -0.038 0.000 1.247 62 G N 0.041 108.863 108.800 0.036 0.000 3.199 62 G HA2 -0.072 3.889 3.960 0.002 0.000 0.680 62 G HA3 -0.072 3.889 3.960 0.002 0.000 0.680 62 G C 0.345 175.307 174.900 0.103 0.000 1.197 62 G CA -0.106 45.038 45.100 0.073 0.000 1.143 62 G HN 0.645 nan 8.290 nan 0.000 0.492 63 I N -2.218 118.394 120.570 0.071 0.000 3.578 63 I HA 0.303 4.475 4.170 0.002 0.000 0.295 63 I C -0.391 175.740 176.117 0.023 0.000 1.280 63 I CA 0.204 61.530 61.300 0.043 0.000 1.347 63 I CB 0.042 38.048 38.000 0.010 0.000 1.051 63 I HN 0.159 nan 8.210 nan 0.000 0.460 64 D N 1.619 122.057 120.400 0.064 0.000 2.527 64 D HA 0.632 5.273 4.640 0.002 0.000 0.233 64 D C -0.824 175.556 176.300 0.134 0.000 1.063 64 D CA -0.067 53.946 54.000 0.022 0.000 0.880 64 D CB 2.513 43.358 40.800 0.074 0.000 1.457 64 D HN 0.179 nan 8.370 nan 0.000 0.475 65 F N -1.328 118.663 119.950 0.068 0.000 2.719 65 F HA 0.786 5.314 4.527 0.002 0.000 0.309 65 F C -2.027 173.804 175.800 0.051 0.000 1.138 65 F CA -1.346 56.694 58.000 0.066 0.000 0.943 65 F CB 1.012 40.037 39.000 0.041 0.000 1.304 65 F HN 0.382 nan 8.300 nan 0.000 0.445 66 A N 0.936 124.017 122.820 0.436 0.000 2.422 66 A HA 1.007 5.328 4.320 0.002 0.000 0.302 66 A C -0.464 177.296 177.584 0.293 0.000 1.041 66 A CA -0.168 52.059 52.037 0.317 0.000 0.708 66 A CB 1.283 20.415 19.000 0.220 0.000 1.257 66 A HN 2.229 nan 8.150 nan 0.000 0.414 67 G N -0.373 108.536 108.800 0.181 0.000 2.494 67 G HA2 0.595 4.557 3.960 0.002 0.000 0.308 67 G HA3 0.595 4.557 3.960 0.002 0.000 0.308 67 G C -1.094 173.787 174.900 -0.032 0.000 1.263 67 G CA -0.098 44.956 45.100 -0.077 0.000 0.840 67 G HN 0.882 nan 8.290 nan 0.000 0.479 68 T N 0.542 115.002 114.554 -0.156 0.000 2.807 68 T HA 0.524 4.875 4.350 0.002 0.000 0.279 68 T C 0.078 174.754 174.700 -0.039 0.000 0.993 68 T CA -0.302 61.791 62.100 -0.012 0.000 0.970 68 T CB 1.806 70.742 68.868 0.114 0.000 0.950 68 T HN 0.512 nan 8.240 nan 0.000 0.441 69 V N 3.706 123.603 119.914 -0.028 0.000 2.493 69 V HA 0.017 4.138 4.120 0.002 0.000 0.292 69 V C 1.422 177.525 176.094 0.015 0.000 1.016 69 V CA 0.372 62.655 62.300 -0.028 0.000 1.097 69 V CB 0.144 31.936 31.823 -0.051 0.000 0.947 69 V HN 0.949 nan 8.190 nan 0.000 0.479 70 H N 4.280 123.314 119.070 -0.060 0.000 2.370 70 H HA 0.474 5.032 4.556 0.002 0.000 0.304 70 H C 0.602 175.918 175.328 -0.021 0.000 1.055 70 H CA 1.250 57.275 56.048 -0.037 0.000 1.373 70 H CB 0.427 30.161 29.762 -0.047 0.000 1.423 70 H HN 0.763 nan 8.280 nan 0.000 0.533 71 A N -0.807 121.955 122.820 -0.097 0.000 2.594 71 A HA 0.605 4.926 4.320 0.002 0.000 0.295 71 A C -1.203 176.358 177.584 -0.038 0.000 1.071 71 A CA -0.171 51.789 52.037 -0.129 0.000 0.685 71 A CB 1.477 20.394 19.000 -0.139 0.000 1.285 71 A HN 0.269 nan 8.150 nan 0.000 0.405 72 S N -0.210 115.479 115.700 -0.019 0.000 2.572 72 S HA 0.471 4.942 4.470 0.002 0.000 0.274 72 S C -0.325 174.283 174.600 0.013 0.000 1.150 72 S CA -0.308 57.900 58.200 0.013 0.000 0.944 72 S CB 1.483 64.731 63.200 0.081 0.000 1.071 72 S HN 0.655 nan 8.310 nan 0.000 0.479 73 E N 1.806 122.006 120.200 0.001 0.000 2.474 73 E HA 0.105 4.456 4.350 0.002 0.000 0.195 73 E C -0.493 176.111 176.600 0.007 0.000 1.039 73 E CA -0.042 56.356 56.400 -0.004 0.000 0.881 73 E CB 0.385 30.071 29.700 -0.023 0.000 0.970 73 E HN 0.560 nan 8.360 nan 0.000 0.486 74 D N 1.168 121.593 120.400 0.041 0.000 2.232 74 D HA 0.059 4.700 4.640 0.002 0.000 0.242 74 D C -1.671 174.681 176.300 0.086 0.000 1.093 74 D CA -2.190 51.854 54.000 0.073 0.000 0.845 74 D CB 1.625 42.517 40.800 0.154 0.000 1.124 74 D HN -0.098 nan 8.370 nan 0.000 0.467 75 P HA -0.035 nan 4.420 nan 0.000 0.234 75 P C 0.793 178.069 177.300 -0.039 0.000 1.167 75 P CA 0.491 63.592 63.100 0.001 0.000 0.763 75 P CB 0.373 32.061 31.700 -0.019 0.000 0.835 76 R N -1.683 118.768 120.500 -0.081 0.000 2.276 76 R HA 0.193 4.534 4.340 0.002 0.000 0.196 76 R C 0.218 176.131 176.300 -0.646 0.000 0.961 76 R CA 0.362 56.248 56.100 -0.358 0.000 1.024 76 R CB -0.074 29.937 30.300 -0.482 0.000 0.940 76 R HN 0.213 nan 8.270 nan 0.000 0.480 77 F N 0.272 120.243 119.950 0.036 0.000 2.563 77 F HA 0.347 4.875 4.527 0.002 0.000 0.316 77 F C 0.457 176.302 175.800 0.074 0.000 1.076 77 F CA -1.216 56.806 58.000 0.036 0.000 0.921 77 F CB 1.504 40.488 39.000 -0.025 0.000 1.209 77 F HN -0.037 nan 8.300 nan 0.000 0.462 78 H N 0.309 119.470 119.070 0.152 0.000 2.865 78 H HA 0.815 5.373 4.556 0.002 0.000 0.372 78 H C -1.094 174.269 175.328 0.059 0.000 1.173 78 H CA -1.479 54.610 56.048 0.067 0.000 1.147 78 H CB 1.213 30.989 29.762 0.023 0.000 1.805 78 H HN 0.818 nan 8.280 nan 0.000 0.553 79 A N 0.200 123.055 122.820 0.058 0.000 2.520 79 A HA 0.421 4.743 4.320 0.002 0.000 0.245 79 A C 1.537 179.114 177.584 -0.012 0.000 1.072 79 A CA 1.025 53.050 52.037 -0.020 0.000 0.761 79 A CB -1.031 17.948 19.000 -0.034 0.000 1.004 79 A HN 1.688 nan 8.150 nan 0.000 0.499 80 G N 0.730 109.503 108.800 -0.044 0.000 2.213 80 G HA2 -0.244 3.718 3.960 0.002 0.000 0.236 80 G HA3 -0.244 3.718 3.960 0.002 0.000 0.236 80 G C 0.410 175.264 174.900 -0.077 0.000 0.991 80 G CA 0.468 45.564 45.100 -0.008 0.000 0.629 80 G HN 1.121 nan 8.290 nan 0.000 0.517 81 Q N 1.036 120.664 119.800 -0.287 0.000 2.332 81 Q HA 0.385 4.726 4.340 0.002 0.000 0.263 81 Q C -0.244 175.722 176.000 -0.056 0.000 0.979 81 Q CA -0.242 55.394 55.803 -0.277 0.000 0.885 81 Q CB 0.388 28.817 28.738 -0.516 0.000 1.218 81 Q HN 0.339 nan 8.270 nan 0.000 0.405 82 E N 2.824 123.031 120.200 0.011 0.000 2.259 82 E HA 0.225 4.576 4.350 0.002 0.000 0.281 82 E C -0.511 176.118 176.600 0.048 0.000 1.037 82 E CA -0.103 56.327 56.400 0.050 0.000 0.854 82 E CB 1.186 30.924 29.700 0.063 0.000 1.051 82 E HN 0.471 nan 8.360 nan 0.000 0.409 83 V N -0.001 119.941 119.914 0.047 0.000 3.130 83 V HA 0.744 4.866 4.120 0.002 0.000 0.310 83 V C -0.821 175.261 176.094 -0.020 0.000 1.158 83 V CA -1.188 61.126 62.300 0.022 0.000 1.029 83 V CB 1.799 33.633 31.823 0.019 0.000 1.057 83 V HN 0.476 nan 8.190 nan 0.000 0.436 84 L N 0.823 121.958 121.223 -0.145 0.000 2.327 84 L HA 0.972 5.313 4.340 0.002 0.000 0.258 84 L C -1.044 175.590 176.870 -0.393 0.000 1.024 84 L CA -0.960 53.722 54.840 -0.263 0.000 0.825 84 L CB 1.936 43.745 42.059 -0.417 0.000 1.386 84 L HN 0.983 nan 8.230 nan 0.000 0.417 85 L N 0.910 121.775 121.223 -0.597 0.000 2.482 85 L HA 0.883 5.224 4.340 0.002 0.000 0.263 85 L C -1.187 175.446 176.870 -0.394 0.000 0.957 85 L CA 0.112 54.612 54.840 -0.565 0.000 0.836 85 L CB 2.321 43.790 42.059 -0.983 0.000 1.324 85 L HN 1.087 nan 8.230 nan 0.000 0.406 86 T N 1.117 115.542 114.554 -0.214 0.000 2.886 86 T HA 0.857 5.208 4.350 0.002 0.000 0.292 86 T C 0.209 174.768 174.700 -0.234 0.000 1.012 86 T CA 0.086 62.073 62.100 -0.189 0.000 0.982 86 T CB 1.747 70.506 68.868 -0.182 0.000 1.018 86 T HN 1.600 nan 8.240 nan 0.000 0.451 87 G N 2.113 110.794 108.800 -0.200 0.000 2.498 87 G HA2 -0.175 3.786 3.960 0.002 0.000 0.245 87 G HA3 -0.175 3.786 3.960 0.002 0.000 0.245 87 G C 0.084 174.827 174.900 -0.262 0.000 1.204 87 G CA 0.446 45.377 45.100 -0.281 0.000 0.933 87 G HN 1.668 nan 8.290 nan 0.000 0.574 88 W N -0.775 120.317 121.300 -0.347 0.000 3.207 88 W HA -0.047 4.614 4.660 0.002 0.000 0.291 88 W C 2.024 178.119 176.519 -0.706 0.000 1.105 88 W CA 1.944 58.913 57.345 -0.627 0.000 0.612 88 W CB -1.639 27.142 29.460 -1.133 0.000 2.140 88 W HN 2.707 nan 8.180 nan 0.000 1.420 89 G N -1.984 106.672 108.800 -0.240 0.000 2.175 89 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 89 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 89 G C 0.098 174.924 174.900 -0.124 0.000 0.982 89 G CA -0.294 44.706 45.100 -0.167 0.000 0.641 89 G HN 0.539 nan 8.290 nan 0.000 0.527 90 V N 0.814 120.624 119.914 -0.173 0.000 2.673 90 V HA 0.442 4.563 4.120 0.002 0.000 0.303 90 V C 1.941 178.079 176.094 0.072 0.000 1.046 90 V CA 1.665 63.980 62.300 0.025 0.000 1.126 90 V CB 0.820 32.687 31.823 0.073 0.000 0.934 90 V HN 2.000 nan 8.190 nan 0.000 0.487 91 G N 3.485 112.368 108.800 0.137 0.000 2.179 91 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 91 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 91 G C 0.494 175.417 174.900 0.039 0.000 0.977 91 G CA 0.633 45.783 45.100 0.083 0.000 0.641 91 G HN 0.733 nan 8.290 nan 0.000 0.533 92 E N -0.866 119.360 120.200 0.044 0.000 2.444 92 E HA 0.108 4.459 4.350 0.002 0.000 0.203 92 E C 1.747 178.377 176.600 0.051 0.000 0.847 92 E CA 0.764 57.175 56.400 0.019 0.000 1.142 92 E CB 0.100 29.802 29.700 0.003 0.000 1.125 92 E HN 0.517 nan 8.360 nan 0.000 0.521 93 N N -0.681 118.078 118.700 0.098 0.000 2.143 93 N HA 0.048 4.790 4.740 0.002 0.000 0.222 93 N C -0.409 175.211 175.510 0.183 0.000 1.264 93 N CA -0.111 53.026 53.050 0.146 0.000 0.897 93 N CB 0.307 38.881 38.487 0.144 0.000 1.092 93 N HN 0.007 nan 8.380 nan 0.000 0.516 94 H N -0.729 118.406 119.070 0.110 0.000 2.667 94 H HA 0.350 4.907 4.556 0.002 0.000 0.353 94 H C -1.109 174.397 175.328 0.296 0.000 1.072 94 H CA -0.802 55.352 56.048 0.177 0.000 1.214 94 H CB 0.725 30.603 29.762 0.194 0.000 1.600 94 H HN -0.051 nan 8.280 nan 0.000 0.527 95 W N 3.873 125.032 121.300 -0.236 0.000 2.409 95 W HA 0.225 4.886 4.660 0.002 0.000 0.338 95 W C 0.928 177.505 176.519 0.097 0.000 1.273 95 W CA 1.046 58.334 57.345 -0.094 0.000 1.299 95 W CB -0.007 29.353 29.460 -0.166 0.000 1.192 95 W HN 0.754 nan 8.180 nan 0.000 0.565 96 G N 1.122 110.066 108.800 0.240 0.000 3.039 96 G HA2 0.490 4.451 3.960 0.002 0.000 0.159 96 G HA3 0.490 4.451 3.960 0.002 0.000 0.159 96 G C 0.758 175.774 174.900 0.192 0.000 1.284 96 G CA -0.177 45.078 45.100 0.259 0.000 0.996 96 G HN 0.583 nan 8.290 nan 0.000 0.592 97 G N -0.866 108.080 108.800 0.244 0.000 2.777 97 G HA2 0.176 4.137 3.960 0.002 0.000 0.211 97 G HA3 0.176 4.137 3.960 0.002 0.000 0.211 97 G C 0.768 175.720 174.900 0.088 0.000 1.149 97 G CA -0.194 45.062 45.100 0.260 0.000 0.785 97 G HN 0.276 nan 8.290 nan 0.000 0.536 98 L N 1.649 122.893 121.223 0.035 0.000 2.583 98 L HA 0.578 4.920 4.340 0.002 0.000 0.239 98 L C 0.458 177.281 176.870 -0.079 0.000 1.347 98 L CA -0.364 54.466 54.840 -0.016 0.000 1.246 98 L CB -0.205 41.843 42.059 -0.018 0.000 1.496 98 L HN 0.195 nan 8.230 nan 0.000 0.413 99 A N -0.123 122.640 122.820 -0.096 0.000 2.586 99 A HA 0.408 4.729 4.320 0.002 0.000 0.290 99 A C 0.361 177.852 177.584 -0.155 0.000 1.086 99 A CA -0.592 51.362 52.037 -0.138 0.000 0.665 99 A CB 1.006 19.918 19.000 -0.146 0.000 1.279 99 A HN 0.351 nan 8.150 nan 0.000 0.423 100 E N -0.008 120.094 120.200 -0.163 0.000 2.274 100 E HA -0.021 4.330 4.350 0.002 0.000 0.194 100 E C 0.063 176.546 176.600 -0.195 0.000 0.996 100 E CA 0.722 57.021 56.400 -0.168 0.000 0.840 100 E CB 0.127 29.735 29.700 -0.153 0.000 0.772 100 E HN 0.411 nan 8.360 nan 0.000 0.491 101 R N -0.421 119.966 120.500 -0.189 0.000 2.771 101 R HA 0.712 5.053 4.340 0.002 0.000 0.274 101 R C -1.081 175.092 176.300 -0.212 0.000 0.987 101 R CA -0.671 55.304 56.100 -0.209 0.000 0.908 101 R CB 2.083 32.294 30.300 -0.148 0.000 1.213 101 R HN -0.064 nan 8.270 nan 0.000 0.468 102 A N 1.494 124.143 122.820 -0.286 0.000 2.498 102 A HA 0.738 5.059 4.320 0.002 0.000 0.298 102 A C -1.094 176.429 177.584 -0.101 0.000 1.075 102 A CA -0.781 51.122 52.037 -0.222 0.000 0.714 102 A CB 2.201 20.860 19.000 -0.568 0.000 1.299 102 A HN 0.652 nan 8.150 nan 0.000 0.407 103 R N 0.729 121.268 120.500 0.064 0.000 2.502 103 R HA 0.663 5.004 4.340 0.002 0.000 0.300 103 R C -1.272 175.165 176.300 0.228 0.000 0.984 103 R CA -0.340 55.810 56.100 0.084 0.000 0.882 103 R CB 1.690 32.017 30.300 0.045 0.000 1.180 103 R HN 1.151 nan 8.270 nan 0.000 0.444 104 V N -0.410 119.553 119.914 0.082 0.000 3.202 104 V HA 0.574 4.695 4.120 0.002 0.000 0.306 104 V C -1.001 174.887 176.094 -0.343 0.000 1.283 104 V CA -1.341 60.938 62.300 -0.035 0.000 1.065 104 V CB 2.017 33.961 31.823 0.201 0.000 1.079 104 V HN 0.637 nan 8.190 nan 0.000 0.448 105 K N 0.865 120.764 120.400 -0.835 0.000 2.270 105 K HA 0.437 4.758 4.320 0.002 0.000 0.276 105 K C 1.376 177.591 176.600 -0.641 0.000 1.023 105 K CA 0.250 56.004 56.287 -0.889 0.000 0.955 105 K CB 1.290 32.873 32.500 -1.527 0.000 0.975 105 K HN 1.018 nan 8.250 nan 0.000 0.471 106 G N 2.479 111.036 108.800 -0.405 0.000 2.475 106 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 106 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 106 G C 0.836 175.638 174.900 -0.163 0.000 1.125 106 G CA 0.785 45.741 45.100 -0.240 0.000 0.755 106 G HN 0.637 nan 8.290 nan 0.000 0.565 107 D N -0.334 119.870 120.400 -0.325 0.000 2.265 107 D HA -0.070 4.571 4.640 0.002 0.000 0.208 107 D C 1.716 177.834 176.300 -0.303 0.000 0.977 107 D CA 0.587 54.407 54.000 -0.299 0.000 0.871 107 D CB -0.122 40.423 40.800 -0.424 0.000 0.925 107 D HN 0.534 nan 8.370 nan 0.000 0.485 108 W N 0.569 121.570 121.300 -0.499 0.000 3.197 108 W HA 0.289 4.951 4.660 0.003 0.000 0.274 108 W C 0.543 176.976 176.519 -0.143 0.000 1.297 108 W CA -0.466 56.531 57.345 -0.581 0.000 1.662 108 W CB -0.699 28.516 29.460 -0.409 0.000 1.106 108 W HN -0.095 nan 8.180 nan 0.000 0.663 109 L N 0.183 121.417 121.223 0.017 0.000 2.399 109 L HA 0.470 4.811 4.340 0.002 0.000 0.265 109 L C -0.002 176.933 176.870 0.108 0.000 1.089 109 L CA -0.753 54.051 54.840 -0.061 0.000 0.802 109 L CB 1.317 43.093 42.059 -0.472 0.000 1.180 109 L HN -0.521 nan 8.230 nan 0.000 0.454 110 V N 1.539 121.472 119.914 0.032 0.000 2.531 110 V HA 0.455 4.576 4.120 0.002 0.000 0.301 110 V C 0.207 176.327 176.094 0.043 0.000 1.034 110 V CA -0.917 61.409 62.300 0.044 0.000 0.865 110 V CB 1.680 33.409 31.823 -0.157 0.000 0.995 110 V HN 0.868 nan 8.190 nan 0.000 0.424 111 A N 4.416 127.323 122.820 0.145 0.000 2.546 111 A HA 0.383 4.704 4.320 0.002 0.000 0.243 111 A C -0.130 177.443 177.584 -0.018 0.000 1.063 111 A CA -0.055 52.048 52.037 0.110 0.000 0.757 111 A CB -0.051 18.997 19.000 0.081 0.000 0.991 111 A HN 0.975 nan 8.150 nan 0.000 0.503 112 L N 5.318 126.525 121.223 -0.027 0.000 2.615 112 L HA 0.244 4.585 4.340 0.002 0.000 0.271 112 L C -1.964 174.878 176.870 -0.047 0.000 1.183 112 L CA -0.891 53.899 54.840 -0.083 0.000 0.933 112 L CB -0.220 41.818 42.059 -0.035 0.000 1.199 112 L HN 0.448 nan 8.230 nan 0.000 0.487 113 P HA 0.151 nan 4.420 nan 0.000 0.268 113 P C -0.859 176.458 177.300 0.028 0.000 1.205 113 P CA -0.196 62.914 63.100 0.016 0.000 0.771 113 P CB 0.521 32.266 31.700 0.075 0.000 0.858 114 A N 2.655 125.499 122.820 0.041 0.000 2.531 114 A HA 0.417 4.738 4.320 0.002 0.000 0.236 114 A C 1.565 179.175 177.584 0.043 0.000 1.062 114 A CA 0.743 52.803 52.037 0.038 0.000 0.760 114 A CB -1.215 17.808 19.000 0.039 0.000 0.995 114 A HN 0.897 nan 8.150 nan 0.000 0.501 115 G N 0.044 108.862 108.800 0.031 0.000 2.199 115 G HA2 -0.131 3.830 3.960 0.002 0.000 0.254 115 G HA3 -0.131 3.830 3.960 0.002 0.000 0.254 115 G C -0.043 174.868 174.900 0.018 0.000 0.982 115 G CA 0.524 45.642 45.100 0.030 0.000 0.632 115 G HN 1.566 nan 8.290 nan 0.000 0.529 116 L N 2.425 123.656 121.223 0.014 0.000 2.305 116 L HA 0.766 5.108 4.340 0.002 0.000 0.284 116 L C 0.789 177.628 176.870 -0.051 0.000 1.013 116 L CA -0.277 54.556 54.840 -0.012 0.000 0.819 116 L CB 1.624 43.709 42.059 0.044 0.000 1.227 116 L HN 0.596 nan 8.230 nan 0.000 0.417 117 S N 2.258 117.892 115.700 -0.109 0.000 2.585 117 S HA 0.146 4.618 4.470 0.002 0.000 0.273 117 S C 1.244 175.779 174.600 -0.107 0.000 1.339 117 S CA 0.262 58.399 58.200 -0.105 0.000 1.028 117 S CB 1.249 64.356 63.200 -0.155 0.000 0.906 117 S HN 0.748 nan 8.310 nan 0.000 0.528 118 S N 1.128 116.803 115.700 -0.042 0.000 2.370 118 S HA -0.195 4.277 4.470 0.002 0.000 0.226 118 S C 2.034 176.509 174.600 -0.209 0.000 1.033 118 S CA 1.569 59.777 58.200 0.013 0.000 1.011 118 S CB -0.630 62.715 63.200 0.242 0.000 0.852 118 S HN 0.810 nan 8.310 nan 0.000 0.457 119 R N 0.616 120.788 120.500 -0.546 0.000 2.081 119 R HA -0.046 4.296 4.340 0.002 0.000 0.235 119 R C 1.851 177.805 176.300 -0.576 0.000 1.131 119 R CA 1.768 57.159 56.100 -1.182 0.000 0.960 119 R CB -0.362 29.173 30.300 -1.275 0.000 0.856 119 R HN 0.381 nan 8.270 nan 0.000 0.436 120 N N 0.686 119.160 118.700 -0.376 0.000 2.309 120 N HA -0.048 4.694 4.740 0.002 0.000 0.182 120 N C 0.549 176.084 175.510 0.040 0.000 1.018 120 N CA 0.964 53.870 53.050 -0.241 0.000 0.876 120 N CB -0.337 37.771 38.487 -0.631 0.000 0.972 120 N HN 0.279 nan 8.380 nan 0.000 0.434 124 I N 1.676 122.466 120.570 0.367 0.000 2.110 124 I HA 0.025 4.197 4.170 0.002 0.000 0.236 124 I C 1.711 177.993 176.117 0.275 0.000 1.068 124 I CA 1.853 63.360 61.300 0.346 0.000 1.333 124 I CB -0.788 37.461 38.000 0.415 0.000 1.054 124 I HN 0.446 nan 8.210 nan 0.000 0.402 125 G N 0.350 109.353 108.800 0.338 0.000 2.633 125 G HA2 -0.324 3.637 3.960 0.002 0.000 0.263 125 G HA3 -0.324 3.637 3.960 0.002 0.000 0.263 125 G C 0.620 175.650 174.900 0.218 0.000 1.310 125 G CA 0.243 45.502 45.100 0.265 0.000 0.914 125 G HN 0.237 nan 8.290 nan 0.000 0.569 126 T N 1.125 115.768 114.554 0.149 0.000 2.788 126 T HA 0.052 4.403 4.350 0.002 0.000 0.268 126 T C 2.880 177.656 174.700 0.127 0.000 1.044 126 T CA 2.875 65.052 62.100 0.128 0.000 1.139 126 T CB -0.638 68.276 68.868 0.076 0.000 0.867 126 T HN 1.431 nan 8.240 nan 0.000 0.454 127 A N 1.297 124.180 122.820 0.106 0.000 1.865 127 A HA 0.065 4.386 4.320 0.002 0.000 0.217 127 A C 2.620 180.222 177.584 0.031 0.000 1.191 127 A CA 1.974 54.053 52.037 0.071 0.000 0.623 127 A CB -1.346 17.710 19.000 0.094 0.000 0.826 127 A HN 0.516 nan 8.150 nan 0.000 0.444 128 G N -1.705 107.126 108.800 0.052 0.000 2.403 128 G HA2 -0.141 3.820 3.960 0.002 0.000 0.216 128 G HA3 -0.141 3.820 3.960 0.002 0.000 0.216 128 G C 1.457 176.272 174.900 -0.141 0.000 1.154 128 G CA 1.019 46.099 45.100 -0.033 0.000 0.784 128 G HN 0.487 nan 8.290 nan 0.000 0.538 129 F N 2.346 122.103 119.950 -0.321 0.000 2.095 129 F HA -0.108 4.420 4.527 0.002 0.000 0.298 129 F C 2.774 178.378 175.800 -0.328 0.000 1.104 129 F CA 2.151 59.847 58.000 -0.506 0.000 1.232 129 F CB -0.532 38.148 39.000 -0.534 0.000 0.987 129 F HN 0.104 nan 8.300 nan 0.000 0.475 130 T N 1.241 115.682 114.554 -0.188 0.000 2.720 130 T HA -0.064 4.287 4.350 0.002 0.000 0.268 130 T C 1.338 175.876 174.700 -0.270 0.000 1.037 130 T CA 0.840 62.794 62.100 -0.242 0.000 1.144 130 T CB -0.919 67.897 68.868 -0.087 0.000 0.864 130 T HN 0.406 nan 8.240 nan 0.000 0.444 134 C N 0.650 119.800 119.300 -0.251 0.000 2.466 134 C HA 0.057 4.519 4.460 0.002 0.000 0.278 134 C C 1.880 176.754 174.990 -0.195 0.000 1.288 134 C CA -0.063 58.835 59.018 -0.200 0.000 1.722 134 C CB -0.180 27.445 27.740 -0.192 0.000 2.017 134 C HN 0.193 nan 8.230 nan 0.000 0.488 138 L N 0.782 121.951 121.223 -0.089 0.000 2.046 138 L HA -0.177 4.164 4.340 0.002 0.000 0.208 138 L C 2.410 179.266 176.870 -0.023 0.000 1.077 138 L CA 2.074 56.871 54.840 -0.070 0.000 0.747 138 L CB -0.561 41.417 42.059 -0.135 0.000 0.896 138 L HN 0.551 nan 8.230 nan 0.000 0.432 139 E N 0.090 120.278 120.200 -0.020 0.000 2.077 139 E HA -0.233 4.118 4.350 0.002 0.000 0.193 139 E C 1.772 178.375 176.600 0.004 0.000 0.989 139 E CA 1.365 57.773 56.400 0.014 0.000 0.800 139 E CB -0.102 29.602 29.700 0.008 0.000 0.746 139 E HN 0.442 nan 8.360 nan 0.000 0.452 140 D N 0.388 120.779 120.400 -0.015 0.000 2.190 140 D HA -0.151 4.490 4.640 0.002 0.000 0.200 140 D C 1.584 177.882 176.300 -0.003 0.000 0.992 140 D CA 1.272 55.265 54.000 -0.011 0.000 0.854 140 D CB -0.161 40.626 40.800 -0.022 0.000 0.936 140 D HN 0.185 nan 8.370 nan 0.000 0.462 141 A N -0.531 122.287 122.820 -0.003 0.000 2.238 141 A HA 0.402 4.723 4.320 0.002 0.000 0.208 141 A C 1.742 179.337 177.584 0.018 0.000 1.177 141 A CA 1.023 53.062 52.037 0.005 0.000 0.804 141 A CB -0.172 18.828 19.000 -0.001 0.000 0.823 141 A HN 0.245 nan 8.150 nan 0.000 0.482 142 G N -0.583 108.232 108.800 0.024 0.000 2.136 142 G HA2 -0.187 3.775 3.960 0.002 0.000 0.242 142 G HA3 -0.187 3.775 3.960 0.002 0.000 0.242 142 G C -0.060 174.872 174.900 0.054 0.000 0.989 142 G CA 0.101 45.222 45.100 0.034 0.000 0.682 142 G HN 0.337 nan 8.290 nan 0.000 0.522 143 I N 1.443 122.055 120.570 0.071 0.000 2.406 143 I HA 0.313 4.484 4.170 0.002 0.000 0.293 143 I C 1.105 177.348 176.117 0.209 0.000 1.101 143 I CA 0.008 61.380 61.300 0.121 0.000 1.334 143 I CB -0.069 37.994 38.000 0.105 0.000 1.421 143 I HN 0.187 nan 8.210 nan 0.000 0.513 144 R N 7.226 127.809 120.500 0.137 0.000 2.720 144 R HA 0.387 4.729 4.340 0.002 0.000 0.272 144 R C -1.534 174.692 176.300 -0.122 0.000 0.991 144 R CA -1.521 54.590 56.100 0.018 0.000 1.010 144 R CB 0.577 30.855 30.300 -0.036 0.000 1.141 144 R HN 0.191 nan 8.270 nan 0.000 0.494 145 P HA -0.247 nan 4.420 nan 0.000 0.217 145 P C 0.819 177.994 177.300 -0.209 0.000 1.148 145 P CA 1.375 64.078 63.100 -0.662 0.000 0.828 145 P CB 0.151 31.417 31.700 -0.724 0.000 0.783 146 Q N -1.110 118.604 119.800 -0.144 0.000 2.436 146 Q HA -0.109 4.233 4.340 0.002 0.000 0.209 146 Q C 0.821 176.811 176.000 -0.016 0.000 0.965 146 Q CA 1.044 56.807 55.803 -0.066 0.000 0.910 146 Q CB -0.656 28.048 28.738 -0.057 0.000 0.980 146 Q HN 0.225 nan 8.270 nan 0.000 0.491 147 D N 0.926 121.332 120.400 0.009 0.000 2.277 147 D HA 0.148 4.789 4.640 0.002 0.000 0.208 147 D C 0.883 177.223 176.300 0.067 0.000 0.962 147 D CA 1.335 55.362 54.000 0.044 0.000 0.865 147 D CB 0.715 41.555 40.800 0.065 0.000 0.939 147 D HN 0.458 nan 8.370 nan 0.000 0.510 148 G N 0.209 109.063 108.800 0.091 0.000 2.362 148 G HA2 -0.050 3.912 3.960 0.002 0.000 0.288 148 G HA3 -0.050 3.912 3.960 0.002 0.000 0.288 148 G C -1.467 173.538 174.900 0.175 0.000 1.305 148 G CA -0.895 44.270 45.100 0.109 0.000 0.910 148 G HN 0.030 nan 8.290 nan 0.000 0.518 149 E N -0.940 119.381 120.200 0.203 0.000 2.354 149 E HA 0.518 4.869 4.350 0.002 0.000 0.269 149 E C -0.409 176.367 176.600 0.293 0.000 1.036 149 E CA -0.516 56.046 56.400 0.269 0.000 0.876 149 E CB 1.325 31.230 29.700 0.342 0.000 1.009 149 E HN 0.397 nan 8.360 nan 0.000 0.416 150 V N 5.124 125.136 119.914 0.164 0.000 2.417 150 V HA 0.238 4.360 4.120 0.002 0.000 0.291 150 V C -0.267 175.715 176.094 -0.188 0.000 1.024 150 V CA -0.739 61.554 62.300 -0.011 0.000 0.861 150 V CB 1.499 33.234 31.823 -0.147 0.000 0.985 150 V HN 0.517 nan 8.190 nan 0.000 0.436 151 V N 6.847 126.494 119.914 -0.445 0.000 2.481 151 V HA 0.613 4.735 4.120 0.002 0.000 0.286 151 V C -0.415 175.386 176.094 -0.490 0.000 1.042 151 V CA -0.037 61.829 62.300 -0.724 0.000 0.928 151 V CB 1.955 32.827 31.823 -1.585 0.000 0.986 151 V HN 0.637 nan 8.190 nan 0.000 0.462 152 V N 6.343 126.017 119.914 -0.401 0.000 2.444 152 V HA 0.511 4.633 4.120 0.002 0.000 0.294 152 V C 0.328 176.231 176.094 -0.318 0.000 1.022 152 V CA -0.175 61.940 62.300 -0.308 0.000 0.850 152 V CB 1.893 33.578 31.823 -0.229 0.000 0.992 152 V HN 1.066 nan 8.190 nan 0.000 0.426 153 T N 0.603 114.972 114.554 -0.309 0.000 2.912 153 T HA 0.603 4.955 4.350 0.002 0.000 0.280 153 T C 1.037 175.608 174.700 -0.216 0.000 0.989 153 T CA 0.116 62.029 62.100 -0.312 0.000 0.995 153 T CB 1.477 70.137 68.868 -0.346 0.000 1.077 153 T HN 1.829 nan 8.240 nan 0.000 0.531 154 G N 0.075 108.762 108.800 -0.189 0.000 2.390 154 G HA2 -0.094 3.868 3.960 0.002 0.000 0.299 154 G HA3 -0.094 3.868 3.960 0.002 0.000 0.299 154 G C 0.985 175.831 174.900 -0.091 0.000 1.002 154 G CA 0.345 45.368 45.100 -0.128 0.000 0.979 154 G HN 1.450 nan 8.290 nan 0.000 0.513 155 A N 0.037 122.801 122.820 -0.093 0.000 2.015 155 A HA 0.170 4.491 4.320 0.002 0.000 0.219 155 A C 2.590 180.188 177.584 0.022 0.000 1.163 155 A CA 2.296 54.293 52.037 -0.068 0.000 0.646 155 A CB -0.399 18.539 19.000 -0.104 0.000 0.806 155 A HN 1.708 nan 8.150 nan 0.000 0.448 156 S N -0.749 114.992 115.700 0.068 0.000 2.603 156 S HA 0.327 4.798 4.470 0.002 0.000 0.220 156 S C 1.148 175.839 174.600 0.152 0.000 0.967 156 S CA 0.312 58.626 58.200 0.190 0.000 0.920 156 S CB -0.533 62.762 63.200 0.159 0.000 0.773 156 S HN 0.637 nan 8.310 nan 0.000 0.529 157 G N 0.612 109.458 108.800 0.077 0.000 2.516 157 G HA2 0.480 4.441 3.960 0.002 0.000 0.276 157 G HA3 0.480 4.441 3.960 0.002 0.000 0.276 157 G C 0.981 175.938 174.900 0.095 0.000 1.390 157 G CA -0.347 44.791 45.100 0.064 0.000 1.050 157 G HN 0.314 nan 8.290 nan 0.000 0.519 158 G N -1.366 107.487 108.800 0.089 0.000 2.433 158 G HA2 -0.132 3.830 3.960 0.002 0.000 0.216 158 G HA3 -0.132 3.830 3.960 0.002 0.000 0.216 158 G C 1.692 176.647 174.900 0.092 0.000 1.186 158 G CA 1.399 46.566 45.100 0.112 0.000 0.779 158 G HN 0.436 nan 8.290 nan 0.000 0.543 159 V N 1.594 121.529 119.914 0.035 0.000 2.307 159 V HA -0.049 4.072 4.120 0.002 0.000 0.245 159 V C 3.156 179.230 176.094 -0.034 0.000 1.045 159 V CA 2.022 64.313 62.300 -0.015 0.000 1.024 159 V CB -1.070 30.721 31.823 -0.052 0.000 0.651 159 V HN 0.445 nan 8.190 nan 0.000 0.449 160 G N -0.582 108.202 108.800 -0.028 0.000 2.418 160 G HA2 -0.244 3.717 3.960 0.002 0.000 0.217 160 G HA3 -0.244 3.717 3.960 0.002 0.000 0.217 160 G C 1.854 176.748 174.900 -0.010 0.000 1.158 160 G CA 1.228 46.301 45.100 -0.046 0.000 0.771 160 G HN 0.508 nan 8.290 nan 0.000 0.545 161 S N 0.364 116.114 115.700 0.082 0.000 2.356 161 S HA -0.124 4.347 4.470 0.002 0.000 0.223 161 S C 2.590 177.279 174.600 0.147 0.000 1.032 161 S CA 1.806 60.097 58.200 0.153 0.000 1.005 161 S CB -0.508 62.880 63.200 0.314 0.000 0.867 161 S HN 0.489 nan 8.310 nan 0.000 0.449 162 T N 2.452 117.065 114.554 0.097 0.000 2.746 162 T HA -0.027 4.325 4.350 0.002 0.000 0.267 162 T C 2.154 176.702 174.700 -0.253 0.000 1.039 162 T CA 1.180 63.152 62.100 -0.214 0.000 1.142 162 T CB -0.551 68.202 68.868 -0.191 0.000 0.866 162 T HN 0.453 nan 8.240 nan 0.000 0.444 163 A N 1.150 123.871 122.820 -0.165 0.000 1.908 163 A HA -0.069 4.252 4.320 0.002 0.000 0.218 163 A C 2.613 180.098 177.584 -0.165 0.000 1.181 163 A CA 1.487 53.415 52.037 -0.182 0.000 0.627 163 A CB -1.123 17.775 19.000 -0.170 0.000 0.818 163 A HN 0.350 nan 8.150 nan 0.000 0.445 164 V N -0.224 119.613 119.914 -0.129 0.000 2.295 164 V HA -0.250 3.871 4.120 0.002 0.000 0.246 164 V C 3.061 179.111 176.094 -0.074 0.000 1.049 164 V CA 2.009 64.244 62.300 -0.107 0.000 1.024 164 V CB -1.226 30.528 31.823 -0.114 0.000 0.648 164 V HN 0.630 nan 8.190 nan 0.000 0.447 165 A N -0.393 122.366 122.820 -0.103 0.000 1.902 165 A HA -0.137 4.184 4.320 0.002 0.000 0.217 165 A C 2.218 179.740 177.584 -0.103 0.000 1.181 165 A CA 1.737 53.719 52.037 -0.093 0.000 0.623 165 A CB -0.495 18.388 19.000 -0.195 0.000 0.818 165 A HN 0.493 nan 8.150 nan 0.000 0.443 166 L N -0.734 120.374 121.223 -0.191 0.000 1.994 166 L HA -0.179 4.163 4.340 0.002 0.000 0.208 166 L C 2.610 179.445 176.870 -0.058 0.000 1.071 166 L CA 1.253 56.000 54.840 -0.155 0.000 0.745 166 L CB -0.629 41.308 42.059 -0.205 0.000 0.892 166 L HN 0.360 nan 8.230 nan 0.000 0.431 167 L N -0.995 120.187 121.223 -0.069 0.000 2.042 167 L HA -0.278 4.063 4.340 0.002 0.000 0.210 167 L C 2.701 179.666 176.870 0.158 0.000 1.076 167 L CA 1.330 56.169 54.840 -0.001 0.000 0.749 167 L CB -0.748 41.223 42.059 -0.147 0.000 0.893 167 L HN 0.336 nan 8.230 nan 0.000 0.432 168 H N 0.409 119.482 119.070 0.006 0.000 2.321 168 H HA -0.194 4.363 4.556 0.002 0.000 0.300 168 H C 2.301 177.640 175.328 0.019 0.000 1.087 168 H CA 1.744 57.802 56.048 0.016 0.000 1.319 168 H CB 0.056 29.804 29.762 -0.023 0.000 1.379 168 H HN -0.003 nan 8.280 nan 0.000 0.501 169 K N 0.699 121.057 120.400 -0.069 0.000 2.097 169 K HA -0.097 4.224 4.320 0.002 0.000 0.206 169 K C 2.003 178.545 176.600 -0.097 0.000 1.049 169 K CA 1.403 57.617 56.287 -0.121 0.000 0.933 169 K CB -0.367 32.103 32.500 -0.051 0.000 0.717 169 K HN 0.435 nan 8.250 nan 0.000 0.442 170 L N -0.338 120.881 121.223 -0.006 0.000 2.610 170 L HA 0.020 4.362 4.340 0.002 0.000 0.232 170 L C 1.235 178.062 176.870 -0.071 0.000 1.149 170 L CA 0.681 55.538 54.840 0.028 0.000 0.872 170 L CB -0.070 42.105 42.059 0.193 0.000 0.992 170 L HN 0.523 nan 8.230 nan 0.000 0.447 171 G N -1.882 106.861 108.800 -0.095 0.000 2.159 171 G HA2 -0.284 3.677 3.960 0.002 0.000 0.227 171 G HA3 -0.284 3.677 3.960 0.002 0.000 0.227 171 G C -0.007 174.794 174.900 -0.166 0.000 0.986 171 G CA -0.572 44.425 45.100 -0.172 0.000 0.651 171 G HN 0.198 nan 8.290 nan 0.000 0.523 172 Y N 0.873 121.145 120.300 -0.048 0.000 2.314 172 Y HA 0.521 5.073 4.550 0.002 0.000 0.334 172 Y C 1.060 176.971 175.900 0.019 0.000 1.266 172 Y CA -0.233 57.859 58.100 -0.012 0.000 1.391 172 Y CB 0.582 39.034 38.460 -0.014 0.000 1.306 172 Y HN 0.057 nan 8.280 nan 0.000 0.558 173 Q N 1.696 121.614 119.800 0.197 0.000 2.279 173 Q HA 0.350 4.692 4.340 0.002 0.000 0.256 173 Q C -1.046 175.048 176.000 0.156 0.000 0.937 173 Q CA -0.342 55.552 55.803 0.151 0.000 0.933 173 Q CB 1.581 30.392 28.738 0.122 0.000 1.189 173 Q HN 0.421 nan 8.270 nan 0.000 0.417 174 V N 1.650 121.629 119.914 0.107 0.000 2.495 174 V HA 0.660 4.782 4.120 0.002 0.000 0.298 174 V C -0.360 175.737 176.094 0.005 0.000 1.031 174 V CA -0.911 61.410 62.300 0.034 0.000 0.871 174 V CB 1.747 33.572 31.823 0.002 0.000 0.988 174 V HN 0.805 nan 8.190 nan 0.000 0.432 175 A N 3.849 126.641 122.820 -0.047 0.000 2.304 175 A HA 0.911 5.232 4.320 0.002 0.000 0.323 175 A C 0.031 177.501 177.584 -0.189 0.000 1.195 175 A CA -0.324 51.669 52.037 -0.073 0.000 0.826 175 A CB 1.135 20.121 19.000 -0.024 0.000 1.184 175 A HN 1.284 nan 8.150 nan 0.000 0.496 176 A N 2.209 124.935 122.820 -0.157 0.000 2.318 176 A HA 0.658 4.979 4.320 0.002 0.000 0.324 176 A C -0.606 176.863 177.584 -0.191 0.000 1.170 176 A CA -0.438 51.485 52.037 -0.189 0.000 0.810 176 A CB 0.937 19.841 19.000 -0.159 0.000 1.198 176 A HN 1.011 nan 8.150 nan 0.000 0.484 177 V N 1.970 121.741 119.914 -0.239 0.000 2.398 177 V HA 0.689 4.810 4.120 0.002 0.000 0.286 177 V C 0.323 176.320 176.094 -0.162 0.000 1.026 177 V CA -0.234 61.926 62.300 -0.233 0.000 0.868 177 V CB 1.288 32.818 31.823 -0.488 0.000 0.982 177 V HN 0.932 nan 8.190 nan 0.000 0.443 178 S N 2.835 118.496 115.700 -0.066 0.000 2.549 178 S HA 0.654 5.125 4.470 0.002 0.000 0.280 178 S C 0.743 175.382 174.600 0.066 0.000 1.109 178 S CA 0.130 58.333 58.200 0.005 0.000 0.905 178 S CB 1.943 65.183 63.200 0.067 0.000 1.081 178 S HN 0.959 nan 8.310 nan 0.000 0.477 179 G N 2.504 111.332 108.800 0.046 0.000 3.141 179 G HA2 0.247 4.208 3.960 0.002 0.000 0.218 179 G HA3 0.247 4.208 3.960 0.002 0.000 0.218 179 G C 0.114 175.049 174.900 0.059 0.000 1.170 179 G CA -0.252 44.882 45.100 0.056 0.000 0.769 179 G HN 0.582 nan 8.290 nan 0.000 0.546 180 R N 0.051 120.599 120.500 0.080 0.000 2.451 180 R HA 0.254 4.595 4.340 0.002 0.000 0.307 180 R C 0.146 176.454 176.300 0.013 0.000 0.965 180 R CA -0.601 55.523 56.100 0.041 0.000 0.865 180 R CB 1.756 32.074 30.300 0.031 0.000 1.174 180 R HN 0.073 nan 8.270 nan 0.000 0.455 181 E N 1.386 121.504 120.200 -0.136 0.000 2.209 181 E HA -0.165 4.186 4.350 0.002 0.000 0.196 181 E C 1.340 177.750 176.600 -0.316 0.000 0.993 181 E CA 2.003 58.123 56.400 -0.467 0.000 0.819 181 E CB 0.252 29.761 29.700 -0.318 0.000 0.745 181 E HN 0.605 nan 8.360 nan 0.000 0.477 182 S N -1.376 114.260 115.700 -0.106 0.000 2.481 182 S HA -0.121 4.350 4.470 0.002 0.000 0.231 182 S C 1.902 176.523 174.600 0.035 0.000 0.996 182 S CA 1.145 59.321 58.200 -0.040 0.000 0.942 182 S CB -0.618 62.564 63.200 -0.030 0.000 0.768 182 S HN 0.377 nan 8.310 nan 0.000 0.520 183 T N -1.688 112.932 114.554 0.110 0.000 3.107 183 T HA 0.196 4.547 4.350 0.002 0.000 0.249 183 T C 1.348 176.233 174.700 0.308 0.000 1.096 183 T CA 0.118 62.340 62.100 0.204 0.000 1.012 183 T CB -0.768 68.225 68.868 0.209 0.000 0.977 183 T HN 0.629 nan 8.240 nan 0.000 0.527 184 H N 0.952 120.065 119.070 0.071 0.000 2.353 184 H HA 0.022 4.579 4.556 0.002 0.000 0.300 184 H C 2.655 178.013 175.328 0.049 0.000 1.090 184 H CA 0.801 56.880 56.048 0.052 0.000 1.327 184 H CB -0.270 29.512 29.762 0.034 0.000 1.383 184 H HN 0.542 nan 8.280 nan 0.000 0.508 185 G N 0.270 109.184 108.800 0.189 0.000 2.418 185 G HA2 -0.325 3.636 3.960 0.002 0.000 0.217 185 G HA3 -0.325 3.636 3.960 0.002 0.000 0.217 185 G C 1.557 176.524 174.900 0.111 0.000 1.158 185 G CA 0.794 45.964 45.100 0.117 0.000 0.771 185 G HN 0.457 nan 8.290 nan 0.000 0.545 186 Y N 1.179 121.495 120.300 0.027 0.000 2.181 186 Y HA -0.011 4.541 4.550 0.002 0.000 0.288 186 Y C 2.481 178.376 175.900 -0.008 0.000 1.146 186 Y CA 1.327 59.430 58.100 0.006 0.000 1.164 186 Y CB -0.269 38.197 38.460 0.010 0.000 0.982 186 Y HN 0.112 nan 8.280 nan 0.000 0.515 187 L N 0.136 121.310 121.223 -0.081 0.000 2.056 187 L HA -0.216 4.126 4.340 0.002 0.000 0.207 187 L C 2.446 179.194 176.870 -0.203 0.000 1.078 187 L CA 1.655 56.373 54.840 -0.203 0.000 0.749 187 L CB -0.529 41.477 42.059 -0.089 0.000 0.901 187 L HN 0.135 nan 8.230 nan 0.000 0.433 188 K N 0.008 120.336 120.400 -0.121 0.000 2.063 188 K HA -0.172 4.149 4.320 0.002 0.000 0.208 188 K C 2.341 178.847 176.600 -0.157 0.000 1.048 188 K CA 1.786 58.003 56.287 -0.116 0.000 0.928 188 K CB -0.244 32.226 32.500 -0.050 0.000 0.713 188 K HN 0.379 nan 8.250 nan 0.000 0.442 189 S N 1.056 116.664 115.700 -0.153 0.000 2.423 189 S HA -0.060 4.412 4.470 0.002 0.000 0.231 189 S C 1.927 176.399 174.600 -0.213 0.000 1.014 189 S CA 0.708 58.819 58.200 -0.148 0.000 0.965 189 S CB -0.374 62.772 63.200 -0.091 0.000 0.785 189 S HN 0.199 nan 8.310 nan 0.000 0.495 190 L N 0.750 121.789 121.223 -0.306 0.000 2.376 190 L HA 0.224 4.565 4.340 0.002 0.000 0.219 190 L C 2.028 178.716 176.870 -0.303 0.000 1.133 190 L CA 0.764 55.440 54.840 -0.273 0.000 0.816 190 L CB -0.501 41.356 42.059 -0.336 0.000 0.933 190 L HN 0.681 nan 8.230 nan 0.000 0.449 191 G N -0.996 107.560 108.800 -0.407 0.000 2.198 191 G HA2 -0.136 3.825 3.960 0.002 0.000 0.156 191 G HA3 -0.136 3.825 3.960 0.002 0.000 0.156 191 G C 0.306 174.984 174.900 -0.371 0.000 1.012 191 G CA -0.257 44.401 45.100 -0.736 0.000 0.692 191 G HN 0.381 nan 8.290 nan 0.000 0.492 192 A N 0.097 122.783 122.820 -0.224 0.000 2.520 192 A HA 0.570 4.891 4.320 0.002 0.000 0.245 192 A C 1.040 178.570 177.584 -0.089 0.000 1.072 192 A CA 1.138 53.096 52.037 -0.131 0.000 0.761 192 A CB 0.033 18.951 19.000 -0.136 0.000 1.004 192 A HN 0.456 nan 8.150 nan 0.000 0.499 193 N N 0.493 119.175 118.700 -0.030 0.000 2.415 193 N HA 0.086 4.827 4.740 0.002 0.000 0.176 193 N C 0.614 176.129 175.510 0.007 0.000 1.042 193 N CA 0.590 53.642 53.050 0.004 0.000 0.902 193 N CB 0.249 38.766 38.487 0.050 0.000 0.986 193 N HN 0.674 nan 8.380 nan 0.000 0.447 194 R N 0.489 120.990 120.500 0.001 0.000 2.604 194 R HA 0.484 4.825 4.340 0.002 0.000 0.281 194 R C -1.798 174.480 176.300 -0.036 0.000 1.020 194 R CA -0.517 55.591 56.100 0.014 0.000 0.899 194 R CB 1.354 31.703 30.300 0.080 0.000 1.205 194 R HN -0.040 nan 8.270 nan 0.000 0.450 195 I N 4.627 125.156 120.570 -0.068 0.000 2.465 195 I HA 0.358 4.530 4.170 0.002 0.000 0.291 195 I C -1.031 175.042 176.117 -0.075 0.000 1.014 195 I CA -0.890 60.307 61.300 -0.170 0.000 1.093 195 I CB 1.795 39.534 38.000 -0.435 0.000 1.267 195 I HN 0.313 nan 8.210 nan 0.000 0.431 196 L N 4.411 125.623 121.223 -0.019 0.000 2.341 196 L HA 0.503 4.845 4.340 0.002 0.000 0.267 196 L C -0.033 176.920 176.870 0.138 0.000 1.009 196 L CA -0.283 54.631 54.840 0.123 0.000 0.819 196 L CB 2.094 44.323 42.059 0.283 0.000 1.323 196 L HN 0.457 nan 8.230 nan 0.000 0.425 197 S N 0.768 116.591 115.700 0.205 0.000 2.545 197 S HA 0.285 4.756 4.470 0.002 0.000 0.275 197 S C 1.154 175.911 174.600 0.262 0.000 1.299 197 S CA -0.580 57.741 58.200 0.202 0.000 1.048 197 S CB 1.117 64.421 63.200 0.172 0.000 0.938 197 S HN 0.590 nan 8.310 nan 0.000 0.496 198 R N 1.605 122.207 120.500 0.170 0.000 2.170 198 R HA -0.161 4.180 4.340 0.002 0.000 0.242 198 R C 0.636 177.091 176.300 0.258 0.000 1.145 198 R CA 1.554 57.756 56.100 0.170 0.000 0.984 198 R CB -0.199 30.135 30.300 0.056 0.000 0.869 198 R HN 0.596 nan 8.270 nan 0.000 0.455 199 D N 0.604 121.112 120.400 0.180 0.000 2.265 199 D HA -0.156 4.485 4.640 0.002 0.000 0.208 199 D C 0.926 177.298 176.300 0.119 0.000 0.977 199 D CA 1.034 55.110 54.000 0.127 0.000 0.871 199 D CB -0.028 40.823 40.800 0.086 0.000 0.925 199 D HN 0.384 nan 8.370 nan 0.000 0.485 200 E N -0.638 119.661 120.200 0.164 0.000 2.476 200 E HA 0.009 4.361 4.350 0.002 0.000 0.191 200 E C 0.098 176.521 176.600 -0.294 0.000 1.064 200 E CA 0.023 56.395 56.400 -0.046 0.000 0.866 200 E CB 0.074 29.716 29.700 -0.097 0.000 0.952 200 E HN 0.335 nan 8.360 nan 0.000 0.492 201 F N -0.232 119.737 119.950 0.033 0.000 2.879 201 F HA 0.359 4.887 4.527 0.002 0.000 0.354 201 F C 1.143 176.952 175.800 0.015 0.000 1.291 201 F CA -0.367 57.650 58.000 0.029 0.000 1.238 201 F CB 0.690 39.704 39.000 0.023 0.000 1.005 201 F HN -0.050 nan 8.300 nan 0.000 0.508 202 A N -0.988 121.888 122.820 0.094 0.000 1.984 202 A HA 0.357 4.678 4.320 0.002 0.000 0.203 202 A C 0.470 178.074 177.584 0.033 0.000 1.292 202 A CA 0.506 52.582 52.037 0.064 0.000 0.782 202 A CB 0.211 19.239 19.000 0.047 0.000 0.924 202 A HN 0.251 nan 8.150 nan 0.000 0.475 203 E N -0.382 119.823 120.200 0.008 0.000 2.277 203 E HA 0.616 4.968 4.350 0.002 0.000 0.266 203 E C -0.761 175.831 176.600 -0.014 0.000 0.901 203 E CA -0.144 56.256 56.400 -0.001 0.000 0.782 203 E CB 2.062 31.757 29.700 -0.008 0.000 1.228 203 E HN 0.389 nan 8.360 nan 0.000 0.424 204 S N 0.698 116.394 115.700 -0.008 0.000 2.547 204 S HA 0.626 5.098 4.470 0.002 0.000 0.270 204 S C -0.838 173.757 174.600 -0.009 0.000 1.150 204 S CA -1.261 56.931 58.200 -0.014 0.000 0.850 204 S CB 1.288 64.489 63.200 0.001 0.000 1.118 204 S HN 0.258 nan 8.310 nan 0.000 0.461 205 R N 0.801 121.292 120.500 -0.015 0.000 2.546 205 R HA 0.450 4.792 4.340 0.002 0.000 0.266 205 R C -1.879 174.418 176.300 -0.004 0.000 1.086 205 R CA -2.210 53.884 56.100 -0.010 0.000 1.160 205 R CB -0.811 29.479 30.300 -0.017 0.000 1.138 205 R HN 0.451 nan 8.270 nan 0.000 0.567 206 P HA -0.026 nan 4.420 nan 0.000 0.216 206 P C -0.083 177.214 177.300 -0.007 0.000 1.150 206 P CA 1.332 64.436 63.100 0.006 0.000 0.837 206 P CB 0.290 31.997 31.700 0.012 0.000 0.786 207 L N -0.740 120.475 121.223 -0.013 0.000 2.381 207 L HA 0.343 4.685 4.340 0.002 0.000 0.274 207 L C 0.414 177.266 176.870 -0.030 0.000 0.988 207 L CA -0.785 54.040 54.840 -0.024 0.000 0.824 207 L CB 2.301 44.349 42.059 -0.019 0.000 1.263 207 L HN -0.142 nan 8.230 nan 0.000 0.410 208 E N 1.806 121.981 120.200 -0.041 0.000 2.390 208 E HA 0.332 4.684 4.350 0.002 0.000 0.249 208 E C -0.860 175.696 176.600 -0.075 0.000 0.981 208 E CA -1.011 55.355 56.400 -0.057 0.000 0.860 208 E CB 1.783 31.445 29.700 -0.063 0.000 1.278 208 E HN 0.333 nan 8.360 nan 0.000 0.416 209 K N 1.004 121.345 120.400 -0.098 0.000 2.436 209 K HA -0.023 4.299 4.320 0.002 0.000 0.275 209 K C -0.274 176.230 176.600 -0.160 0.000 0.999 209 K CA 0.209 56.426 56.287 -0.117 0.000 0.980 209 K CB 0.418 32.841 32.500 -0.129 0.000 0.919 209 K HN 0.247 nan 8.250 nan 0.000 0.484 210 Q N 3.833 123.547 119.800 -0.143 0.000 2.281 210 Q HA 0.075 4.417 4.340 0.002 0.000 0.267 210 Q C 0.281 176.113 176.000 -0.280 0.000 1.053 210 Q CA 0.016 55.721 55.803 -0.163 0.000 0.905 210 Q CB 0.685 29.374 28.738 -0.082 0.000 1.195 210 Q HN 0.627 nan 8.270 nan 0.000 0.398 211 L N 0.951 121.878 121.223 -0.493 0.000 2.624 211 L HA 0.250 4.592 4.340 0.002 0.000 0.222 211 L C -0.126 176.337 176.870 -0.678 0.000 1.046 211 L CA -0.026 54.294 54.840 -0.866 0.000 0.872 211 L CB 0.362 41.391 42.059 -1.718 0.000 1.190 211 L HN 0.553 nan 8.230 nan 0.000 0.487 212 W N -0.806 120.502 121.300 0.013 0.000 2.587 212 W HA 0.616 5.277 4.660 0.002 0.000 0.324 212 W C 0.769 177.292 176.519 0.007 0.000 1.040 212 W CA -0.798 56.555 57.345 0.012 0.000 1.222 212 W CB 1.453 30.917 29.460 0.006 0.000 1.381 212 W HN -0.195 nan 8.180 nan 0.000 0.483 213 A N 2.465 125.437 122.820 0.253 0.000 1.970 213 A HA 0.441 4.762 4.320 0.002 0.000 0.216 213 A C 0.939 178.598 177.584 0.125 0.000 1.170 213 A CA 1.344 53.475 52.037 0.157 0.000 0.645 213 A CB -0.448 18.641 19.000 0.147 0.000 0.816 213 A HN 0.718 nan 8.150 nan 0.000 0.447 214 G N -2.885 105.987 108.800 0.120 0.000 2.695 214 G HA2 0.681 4.642 3.960 0.002 0.000 0.290 214 G HA3 0.681 4.642 3.960 0.002 0.000 0.290 214 G C -1.207 173.663 174.900 -0.050 0.000 1.410 214 G CA 0.022 45.131 45.100 0.015 0.000 0.844 214 G HN 1.104 nan 8.290 nan 0.000 0.478 215 A N -0.213 122.537 122.820 -0.117 0.000 2.574 215 A HA 0.754 5.075 4.320 0.002 0.000 0.297 215 A C -1.375 176.093 177.584 -0.193 0.000 1.062 215 A CA -0.514 51.400 52.037 -0.205 0.000 0.686 215 A CB 1.230 20.100 19.000 -0.217 0.000 1.285 215 A HN 0.728 nan 8.150 nan 0.000 0.403 216 I N 1.876 122.309 120.570 -0.229 0.000 2.411 216 I HA 0.306 4.477 4.170 0.002 0.000 0.284 216 I C -1.118 174.879 176.117 -0.201 0.000 1.012 216 I CA -0.296 60.884 61.300 -0.199 0.000 1.119 216 I CB 1.794 39.669 38.000 -0.208 0.000 1.261 216 I HN 0.768 nan 8.210 nan 0.000 0.448 217 D N 3.636 123.937 120.400 -0.166 0.000 2.308 217 D HA 0.322 4.963 4.640 0.002 0.000 0.242 217 D C 0.734 176.949 176.300 -0.141 0.000 1.059 217 D CA -0.338 53.565 54.000 -0.162 0.000 0.830 217 D CB 1.509 42.230 40.800 -0.132 0.000 1.161 217 D HN 0.604 nan 8.370 nan 0.000 0.494 218 T N -0.035 114.426 114.554 -0.154 0.000 3.040 218 T HA 0.134 4.486 4.350 0.002 0.000 0.266 218 T C 1.111 175.714 174.700 -0.163 0.000 1.005 218 T CA -0.001 62.009 62.100 -0.150 0.000 0.906 218 T CB 0.163 68.939 68.868 -0.153 0.000 1.082 218 T HN 0.198 nan 8.240 nan 0.000 0.531 219 V N 0.909 120.734 119.914 -0.149 0.000 2.922 219 V HA 0.503 4.624 4.120 0.002 0.000 0.242 219 V C 1.951 177.989 176.094 -0.093 0.000 1.094 219 V CA 0.677 62.895 62.300 -0.135 0.000 1.106 219 V CB -0.756 30.983 31.823 -0.140 0.000 0.799 219 V HN 0.888 nan 8.190 nan 0.000 0.474 220 G N 0.411 109.165 108.800 -0.077 0.000 2.645 220 G HA2 -0.229 3.733 3.960 0.002 0.000 0.239 220 G HA3 -0.229 3.733 3.960 0.002 0.000 0.239 220 G C 0.007 174.883 174.900 -0.040 0.000 1.331 220 G CA 0.725 45.798 45.100 -0.044 0.000 0.890 220 G HN 0.677 nan 8.290 nan 0.000 0.572 221 D N -1.850 118.525 120.400 -0.041 0.000 3.393 221 D HA -0.202 4.440 4.640 0.002 0.000 0.178 221 D C 1.773 178.062 176.300 -0.017 0.000 1.201 221 D CA 2.353 56.322 54.000 -0.051 0.000 1.086 221 D CB -0.957 39.810 40.800 -0.056 0.000 0.568 221 D HN 0.790 nan 8.370 nan 0.000 0.637 222 K N -0.669 119.729 120.400 -0.004 0.000 2.097 222 K HA -0.041 4.280 4.320 0.002 0.000 0.206 222 K C 2.095 178.740 176.600 0.075 0.000 1.049 222 K CA 1.397 57.703 56.287 0.032 0.000 0.933 222 K CB -0.216 32.305 32.500 0.036 0.000 0.717 222 K HN 0.214 nan 8.250 nan 0.000 0.442 223 V N 1.567 121.515 119.914 0.056 0.000 2.295 223 V HA -0.241 3.881 4.120 0.002 0.000 0.246 223 V C 2.148 178.275 176.094 0.054 0.000 1.049 223 V CA 1.473 63.813 62.300 0.068 0.000 1.024 223 V CB -0.380 31.395 31.823 -0.080 0.000 0.648 223 V HN 0.283 nan 8.190 nan 0.000 0.447 224 L N 1.015 122.240 121.223 0.004 0.000 2.046 224 L HA -0.053 4.289 4.340 0.002 0.000 0.208 224 L C 2.431 179.334 176.870 0.054 0.000 1.077 224 L CA 2.344 57.188 54.840 0.007 0.000 0.747 224 L CB -1.069 40.985 42.059 -0.008 0.000 0.896 224 L HN 0.212 nan 8.230 nan 0.000 0.432 225 A N -0.509 122.347 122.820 0.061 0.000 1.908 225 A HA -0.281 4.040 4.320 0.002 0.000 0.218 225 A C 2.471 180.107 177.584 0.087 0.000 1.181 225 A CA 2.098 54.177 52.037 0.069 0.000 0.627 225 A CB -0.595 18.436 19.000 0.053 0.000 0.818 225 A HN 0.521 nan 8.150 nan 0.000 0.445 226 K N -0.552 119.929 120.400 0.135 0.000 2.062 226 K HA -0.010 4.312 4.320 0.002 0.000 0.205 226 K C 1.765 178.504 176.600 0.233 0.000 1.051 226 K CA 1.163 57.549 56.287 0.165 0.000 0.941 226 K CB -0.213 32.407 32.500 0.200 0.000 0.719 226 K HN 0.179 nan 8.250 nan 0.000 0.440 227 V N 1.836 121.924 119.914 0.290 0.000 2.282 227 V HA -0.295 3.826 4.120 0.002 0.000 0.249 227 V C 2.260 178.466 176.094 0.187 0.000 1.057 227 V CA 1.792 64.261 62.300 0.281 0.000 1.032 227 V CB -0.413 31.461 31.823 0.084 0.000 0.645 227 V HN 0.335 nan 8.190 nan 0.000 0.447 228 L N 0.087 121.358 121.223 0.080 0.000 2.042 228 L HA -0.192 4.149 4.340 0.002 0.000 0.210 228 L C 2.600 179.444 176.870 -0.043 0.000 1.076 228 L CA 1.688 56.513 54.840 -0.024 0.000 0.749 228 L CB -0.727 41.294 42.059 -0.064 0.000 0.893 228 L HN 0.374 nan 8.230 nan 0.000 0.432 229 A N -1.262 121.563 122.820 0.010 0.000 2.121 229 A HA -0.073 4.248 4.320 0.002 0.000 0.218 229 A C 1.245 178.826 177.584 -0.004 0.000 1.154 229 A CA 0.803 52.834 52.037 -0.010 0.000 0.679 229 A CB -0.197 18.806 19.000 0.005 0.000 0.795 229 A HN 0.446 nan 8.150 nan 0.000 0.458 233 Y N 1.588 121.870 120.300 -0.029 0.000 2.805 233 Y HA 0.223 4.774 4.550 0.002 0.000 0.331 233 Y C 1.642 177.536 175.900 -0.010 0.000 1.241 233 Y CA 2.223 60.309 58.100 -0.023 0.000 1.546 233 Y CB -0.148 38.300 38.460 -0.021 0.000 1.248 233 Y HN 0.839 nan 8.280 nan 0.000 0.559 234 G N 3.348 111.941 108.800 -0.346 0.000 2.162 234 G HA2 -0.261 3.701 3.960 0.002 0.000 0.260 234 G HA3 -0.261 3.701 3.960 0.002 0.000 0.260 234 G C 0.567 175.436 174.900 -0.052 0.000 0.976 234 G CA 0.142 45.150 45.100 -0.153 0.000 0.655 234 G HN 1.248 nan 8.290 nan 0.000 0.533 235 G N -1.330 107.442 108.800 -0.047 0.000 2.636 235 G HA2 0.441 4.403 3.960 0.002 0.000 0.246 235 G HA3 0.441 4.403 3.960 0.002 0.000 0.246 235 G C 0.291 175.178 174.900 -0.022 0.000 1.216 235 G CA 0.560 45.658 45.100 -0.003 0.000 0.854 235 G HN 1.350 nan 8.290 nan 0.000 0.572 236 C N 0.815 120.113 119.300 -0.004 0.000 2.441 236 C HA 0.651 5.112 4.460 0.002 0.000 0.318 236 C C -0.375 174.601 174.990 -0.024 0.000 1.222 236 C CA -0.585 58.424 59.018 -0.014 0.000 1.474 236 C CB 0.519 28.250 27.740 -0.014 0.000 2.125 236 C HN 0.539 nan 8.230 nan 0.000 0.479 237 V N 5.818 125.720 119.914 -0.021 0.000 2.370 237 V HA 0.656 4.778 4.120 0.002 0.000 0.283 237 V C 0.663 176.731 176.094 -0.043 0.000 1.023 237 V CA -0.222 62.055 62.300 -0.039 0.000 0.857 237 V CB 1.294 33.104 31.823 -0.022 0.000 0.985 237 V HN 1.099 nan 8.190 nan 0.000 0.443 238 A N 4.431 127.204 122.820 -0.079 0.000 2.269 238 A HA 0.814 5.135 4.320 0.002 0.000 0.302 238 A C 0.300 177.831 177.584 -0.089 0.000 1.266 238 A CA -0.181 51.804 52.037 -0.086 0.000 0.894 238 A CB 0.449 19.379 19.000 -0.117 0.000 1.147 238 A HN 1.225 nan 8.150 nan 0.000 0.537 239 A N 1.753 124.533 122.820 -0.067 0.000 2.303 239 A HA 0.546 4.868 4.320 0.002 0.000 0.320 239 A C 0.596 178.140 177.584 -0.067 0.000 1.192 239 A CA 0.025 52.024 52.037 -0.063 0.000 0.821 239 A CB 0.344 19.325 19.000 -0.031 0.000 1.188 239 A HN 1.919 nan 8.150 nan 0.000 0.492 240 C N 0.373 119.626 119.300 -0.078 0.000 3.785 240 C HA 0.656 5.117 4.460 0.002 0.000 0.312 240 C C 0.835 175.787 174.990 -0.064 0.000 1.566 240 C CA 0.254 59.228 59.018 -0.073 0.000 1.837 240 C CB -0.439 27.246 27.740 -0.092 0.000 2.826 240 C HN 1.104 nan 8.230 nan 0.000 0.667 241 G N 1.075 109.831 108.800 -0.073 0.000 2.818 241 G HA2 0.672 4.634 3.960 0.002 0.000 0.286 241 G HA3 0.672 4.634 3.960 0.002 0.000 0.286 241 G C -0.724 174.137 174.900 -0.066 0.000 1.364 241 G CA -0.177 44.870 45.100 -0.089 0.000 0.938 241 G HN 0.793 nan 8.290 nan 0.000 0.490 242 L N -3.137 118.030 121.223 -0.094 0.000 3.556 242 L HA 0.542 4.883 4.340 0.002 0.000 0.346 242 L C 1.667 178.483 176.870 -0.089 0.000 1.340 242 L CA 0.090 54.911 54.840 -0.032 0.000 0.962 242 L CB -0.130 41.978 42.059 0.082 0.000 1.384 242 L HN 0.572 nan 8.230 nan 0.000 0.615 243 A N 0.961 123.634 122.820 -0.244 0.000 1.986 243 A HA 0.104 4.425 4.320 0.002 0.000 0.220 243 A C 2.032 179.556 177.584 -0.100 0.000 1.171 243 A CA 1.981 53.827 52.037 -0.318 0.000 0.640 243 A CB -0.849 17.919 19.000 -0.387 0.000 0.811 243 A HN 0.610 nan 8.150 nan 0.000 0.451 244 G N -1.965 106.791 108.800 -0.073 0.000 3.042 244 G HA2 0.467 4.428 3.960 0.002 0.000 0.212 244 G HA3 0.467 4.428 3.960 0.002 0.000 0.212 244 G C 0.613 175.506 174.900 -0.012 0.000 1.166 244 G CA 0.677 45.757 45.100 -0.033 0.000 0.767 244 G HN 1.600 nan 8.290 nan 0.000 0.546 245 G N -0.820 107.986 108.800 0.010 0.000 2.379 245 G HA2 0.204 4.165 3.960 0.002 0.000 0.609 245 G HA3 0.204 4.165 3.960 0.002 0.000 0.609 245 G C 0.105 175.011 174.900 0.011 0.000 1.484 245 G CA -0.190 44.916 45.100 0.011 0.000 0.921 245 G HN 0.615 nan 8.290 nan 0.000 0.658 246 F N 0.640 120.595 119.950 0.009 0.000 2.615 246 F HA 0.676 5.205 4.527 0.002 0.000 0.297 246 F C 1.462 177.265 175.800 0.005 0.000 1.124 246 F CA 0.410 58.414 58.000 0.006 0.000 1.451 246 F CB -0.137 38.871 39.000 0.013 0.000 1.103 246 F HN 0.898 nan 8.300 nan 0.000 0.569 247 A N 1.661 124.033 122.820 -0.747 0.000 2.406 247 A HA 0.419 4.741 4.320 0.002 0.000 0.243 247 A C -0.545 176.934 177.584 -0.176 0.000 1.082 247 A CA -0.260 51.484 52.037 -0.489 0.000 0.786 247 A CB 0.413 19.113 19.000 -0.500 0.000 1.029 247 A HN 0.476 nan 8.150 nan 0.000 0.495 248 L N 3.186 124.354 121.223 -0.092 0.000 2.470 248 L HA 0.414 4.755 4.340 0.002 0.000 0.253 248 L C -2.278 174.584 176.870 -0.014 0.000 1.163 248 L CA -1.723 53.101 54.840 -0.028 0.000 0.932 248 L CB 1.371 43.436 42.059 0.010 0.000 1.213 248 L HN 0.482 nan 8.230 nan 0.000 0.485 249 P HA 0.252 nan 4.420 nan 0.000 0.247 249 P C -0.285 177.029 177.300 0.024 0.000 1.756 249 P CA 0.151 63.247 63.100 -0.006 0.000 1.117 249 P CB 0.615 32.303 31.700 -0.021 0.000 1.869 250 T N 0.740 115.322 114.554 0.046 0.000 2.762 250 T HA 0.701 5.053 4.350 0.002 0.000 0.272 250 T C -0.507 174.246 174.700 0.088 0.000 0.982 250 T CA -0.245 61.905 62.100 0.082 0.000 1.013 250 T CB 1.572 70.526 68.868 0.144 0.000 1.309 250 T HN 0.352 nan 8.240 nan 0.000 0.572 251 T N -1.016 113.613 114.554 0.125 0.000 2.901 251 T HA 0.703 5.054 4.350 0.002 0.000 0.293 251 T C 0.411 175.243 174.700 0.219 0.000 1.084 251 T CA -0.290 61.881 62.100 0.119 0.000 1.008 251 T CB 0.801 69.715 68.868 0.076 0.000 1.170 251 T HN 0.838 nan 8.240 nan 0.000 0.509 255 F N 0.977 120.906 119.950 -0.035 0.000 2.128 255 F HA 0.088 4.616 4.527 0.001 0.000 0.295 255 F C 2.174 177.941 175.800 -0.055 0.000 1.100 255 F CA 1.348 59.318 58.000 -0.050 0.000 1.260 255 F CB -0.530 38.451 39.000 -0.032 0.000 1.009 255 F HN -0.031 nan 8.300 nan 0.000 0.476 256 I N -2.359 118.303 120.570 0.153 0.000 3.427 256 I HA 0.064 4.235 4.170 0.002 0.000 0.288 256 I C 1.364 177.513 176.117 0.053 0.000 1.249 256 I CA 1.094 62.447 61.300 0.088 0.000 1.421 256 I CB -0.157 37.895 38.000 0.086 0.000 1.086 256 I HN 0.113 nan 8.210 nan 0.000 0.448 257 L N 0.251 121.495 121.223 0.035 0.000 2.575 257 L HA 0.301 4.642 4.340 0.002 0.000 0.228 257 L C 2.009 178.917 176.870 0.062 0.000 1.075 257 L CA 0.244 55.117 54.840 0.055 0.000 0.867 257 L CB 0.083 42.170 42.059 0.046 0.000 1.097 257 L HN 0.108 nan 8.230 nan 0.000 0.485 258 R N -0.471 119.979 120.500 -0.084 0.000 2.535 258 R HA 0.148 4.490 4.340 0.002 0.000 0.323 258 R C -0.007 175.885 176.300 -0.680 0.000 0.979 258 R CA -0.113 55.825 56.100 -0.269 0.000 1.120 258 R CB 0.406 30.624 30.300 -0.137 0.000 1.306 258 R HN 0.104 nan 8.270 nan 0.000 0.540 259 N N 0.445 118.884 118.700 -0.434 0.000 2.735 259 N HA -0.159 4.582 4.740 0.002 0.000 0.248 259 N C -0.821 174.525 175.510 -0.274 0.000 1.083 259 N CA 0.293 53.125 53.050 -0.364 0.000 0.703 259 N CB -0.553 37.595 38.487 -0.566 0.000 1.005 259 N HN -0.063 nan 8.380 nan 0.000 0.550 260 V N 0.608 120.381 119.914 -0.236 0.000 2.715 260 V HA 0.125 4.246 4.120 0.002 0.000 0.299 260 V C 1.079 177.172 176.094 -0.002 0.000 1.054 260 V CA 0.058 62.238 62.300 -0.200 0.000 1.077 260 V CB 1.374 32.954 31.823 -0.406 0.000 0.972 260 V HN 0.250 nan 8.190 nan 0.000 0.484 261 R N 3.924 124.433 120.500 0.016 0.000 2.294 261 R HA 0.557 4.899 4.340 0.002 0.000 0.319 261 R C -1.220 175.154 176.300 0.123 0.000 0.984 261 R CA -0.767 55.389 56.100 0.094 0.000 0.861 261 R CB 1.120 31.441 30.300 0.035 0.000 1.104 261 R HN 0.553 nan 8.270 nan 0.000 0.451 262 L N 4.333 125.690 121.223 0.222 0.000 2.295 262 L HA 0.326 4.668 4.340 0.002 0.000 0.281 262 L C -1.085 175.825 176.870 0.068 0.000 1.018 262 L CA -0.296 54.645 54.840 0.168 0.000 0.841 262 L CB 1.366 43.602 42.059 0.295 0.000 1.218 262 L HN 0.614 nan 8.230 nan 0.000 0.424 263 Q N 3.466 123.280 119.800 0.023 0.000 2.360 263 Q HA 0.611 4.952 4.340 0.002 0.000 0.254 263 Q C 0.041 176.026 176.000 -0.024 0.000 0.975 263 Q CA -0.161 55.637 55.803 -0.008 0.000 0.912 263 Q CB 1.432 30.155 28.738 -0.026 0.000 1.212 263 Q HN 0.810 nan 8.270 nan 0.000 0.452 264 G N 2.104 110.890 108.800 -0.024 0.000 2.442 264 G HA2 0.461 4.423 3.960 0.002 0.000 0.249 264 G HA3 0.461 4.423 3.960 0.002 0.000 0.249 264 G C -1.001 173.868 174.900 -0.052 0.000 1.263 264 G CA -0.376 44.704 45.100 -0.033 0.000 0.846 264 G HN 0.523 nan 8.290 nan 0.000 0.555 265 V N 2.561 122.436 119.914 -0.065 0.000 2.443 265 V HA 0.271 4.393 4.120 0.002 0.000 0.293 265 V C -0.788 175.258 176.094 -0.080 0.000 1.021 265 V CA -0.709 61.539 62.300 -0.088 0.000 0.848 265 V CB 1.650 33.402 31.823 -0.119 0.000 0.998 265 V HN 0.908 nan 8.190 nan 0.000 0.424 266 D N 2.795 123.148 120.400 -0.079 0.000 2.217 266 D HA 0.425 5.067 4.640 0.002 0.000 0.243 266 D C 1.010 177.264 176.300 -0.077 0.000 1.054 266 D CA 0.040 53.997 54.000 -0.071 0.000 0.838 266 D CB 2.254 43.015 40.800 -0.065 0.000 1.162 266 D HN 0.465 nan 8.370 nan 0.000 0.472 267 S N 1.977 117.647 115.700 -0.050 0.000 2.503 267 S HA 0.111 4.582 4.470 0.002 0.000 0.215 267 S C 0.876 175.428 174.600 -0.079 0.000 1.003 267 S CA -0.214 58.013 58.200 0.044 0.000 0.910 267 S CB -0.152 63.132 63.200 0.139 0.000 0.790 267 S HN 0.296 nan 8.310 nan 0.000 0.514 271 P HA 0.243 nan 4.420 nan 0.000 0.270 271 P C -2.143 175.328 177.300 0.286 0.000 1.223 271 P CA -1.165 62.094 63.100 0.265 0.000 0.785 271 P CB 0.284 32.090 31.700 0.177 0.000 0.923 272 P HA -0.171 nan 4.420 nan 0.000 0.215 272 P C 1.469 178.904 177.300 0.225 0.000 1.153 272 P CA 2.040 65.317 63.100 0.295 0.000 0.853 272 P CB -0.377 31.460 31.700 0.230 0.000 0.788 273 A N -0.179 122.743 122.820 0.169 0.000 1.877 273 A HA -0.208 4.114 4.320 0.002 0.000 0.216 273 A C 2.435 180.097 177.584 0.130 0.000 1.186 273 A CA 1.780 53.896 52.037 0.131 0.000 0.620 273 A CB -1.194 17.863 19.000 0.096 0.000 0.822 273 A HN 0.029 nan 8.150 nan 0.000 0.443 274 R N -0.636 119.936 120.500 0.120 0.000 2.092 274 R HA -0.085 4.256 4.340 0.002 0.000 0.231 274 R C 2.443 178.820 176.300 0.129 0.000 1.119 274 R CA 1.398 57.548 56.100 0.083 0.000 0.970 274 R CB -0.248 30.075 30.300 0.038 0.000 0.864 274 R HN 0.567 nan 8.270 nan 0.000 0.440 275 R N 0.024 120.672 120.500 0.245 0.000 2.073 275 R HA -0.111 4.231 4.340 0.002 0.000 0.234 275 R C 2.031 178.618 176.300 0.479 0.000 1.134 275 R CA 1.630 58.000 56.100 0.450 0.000 0.952 275 R CB -0.329 30.248 30.300 0.461 0.000 0.850 275 R HN 0.282 nan 8.270 nan 0.000 0.433 276 A N 0.736 123.772 122.820 0.360 0.000 1.902 276 A HA -0.211 4.111 4.320 0.002 0.000 0.217 276 A C 1.990 179.734 177.584 0.267 0.000 1.181 276 A CA 1.762 53.999 52.037 0.333 0.000 0.623 276 A CB -0.538 18.597 19.000 0.224 0.000 0.818 276 A HN 0.522 nan 8.150 nan 0.000 0.443 277 E N 0.366 120.670 120.200 0.174 0.000 2.077 277 E HA -0.064 4.287 4.350 0.002 0.000 0.193 277 E C 1.979 178.622 176.600 0.072 0.000 0.989 277 E CA 1.598 58.061 56.400 0.104 0.000 0.800 277 E CB -0.471 29.261 29.700 0.054 0.000 0.746 277 E HN 0.463 nan 8.360 nan 0.000 0.452 278 A N -0.091 122.745 122.820 0.027 0.000 1.877 278 A HA -0.159 4.162 4.320 0.002 0.000 0.216 278 A C 2.146 179.689 177.584 -0.069 0.000 1.186 278 A CA 1.560 53.511 52.037 -0.142 0.000 0.620 278 A CB -1.305 17.437 19.000 -0.429 0.000 0.822 278 A HN 0.533 nan 8.150 nan 0.000 0.443 279 W N -0.357 121.054 121.300 0.186 0.000 2.355 279 W HA -0.077 4.585 4.660 0.002 0.000 0.309 279 W C 2.821 179.401 176.519 0.101 0.000 1.206 279 W CA 1.414 58.857 57.345 0.164 0.000 1.284 279 W CB -0.250 29.306 29.460 0.160 0.000 1.145 279 W HN 0.394 nan 8.180 nan 0.000 0.502 280 A N 0.353 123.353 122.820 0.301 0.000 1.908 280 A HA -0.207 4.115 4.320 0.002 0.000 0.218 280 A C 2.068 179.725 177.584 0.121 0.000 1.181 280 A CA 1.549 53.697 52.037 0.185 0.000 0.627 280 A CB -0.586 18.498 19.000 0.139 0.000 0.818 280 A HN 0.135 nan 8.150 nan 0.000 0.445 281 R N -0.602 119.942 120.500 0.073 0.000 2.075 281 R HA 0.002 4.344 4.340 0.002 0.000 0.232 281 R C 2.126 178.434 176.300 0.013 0.000 1.126 281 R CA 1.120 57.231 56.100 0.019 0.000 0.963 281 R CB -0.971 29.308 30.300 -0.034 0.000 0.858 281 R HN 0.594 nan 8.270 nan 0.000 0.435 282 L N 0.283 121.516 121.223 0.016 0.000 2.012 282 L HA -0.193 4.148 4.340 0.002 0.000 0.210 282 L C 2.496 179.436 176.870 0.117 0.000 1.073 282 L CA 1.171 56.026 54.840 0.025 0.000 0.748 282 L CB -0.594 41.483 42.059 0.031 0.000 0.891 282 L HN -0.061 nan 8.230 nan 0.000 0.431 283 V N -0.045 119.976 119.914 0.179 0.000 2.392 283 V HA -0.335 3.786 4.120 0.002 0.000 0.249 283 V C 2.519 178.688 176.094 0.125 0.000 1.059 283 V CA 2.081 64.488 62.300 0.179 0.000 1.051 283 V CB -0.567 31.354 31.823 0.165 0.000 0.658 283 V HN 0.462 nan 8.190 nan 0.000 0.455 284 K N -0.484 119.967 120.400 0.086 0.000 2.116 284 K HA -0.137 4.184 4.320 0.002 0.000 0.203 284 K C 1.487 178.109 176.600 0.036 0.000 1.052 284 K CA 1.560 57.881 56.287 0.057 0.000 0.952 284 K CB 0.004 32.528 32.500 0.041 0.000 0.729 284 K HN 0.408 nan 8.250 nan 0.000 0.446 285 D N 0.168 120.575 120.400 0.012 0.000 2.392 285 D HA 0.082 4.723 4.640 0.002 0.000 0.206 285 D C 0.086 176.348 176.300 -0.063 0.000 1.046 285 D CA 0.187 54.171 54.000 -0.027 0.000 0.865 285 D CB 0.460 41.230 40.800 -0.050 0.000 0.969 285 D HN 0.143 nan 8.370 nan 0.000 0.509 286 L N 3.526 124.709 121.223 -0.066 0.000 2.281 286 L HA 0.256 4.598 4.340 0.002 0.000 0.285 286 L C -1.993 174.872 176.870 -0.008 0.000 1.074 286 L CA -1.556 53.189 54.840 -0.158 0.000 0.817 286 L CB 1.049 42.918 42.059 -0.316 0.000 1.168 286 L HN -0.200 nan 8.230 nan 0.000 0.434 287 P HA 0.009 nan 4.420 nan 0.000 0.272 287 P C 0.210 177.619 177.300 0.181 0.000 1.223 287 P CA -0.304 62.851 63.100 0.092 0.000 0.784 287 P CB 1.073 32.823 31.700 0.083 0.000 0.923 288 E N 2.565 122.909 120.200 0.239 0.000 2.130 288 E HA -0.229 4.122 4.350 0.002 0.000 0.196 288 E C 1.713 178.487 176.600 0.289 0.000 0.998 288 E CA 2.356 58.958 56.400 0.336 0.000 0.806 288 E CB -0.919 28.898 29.700 0.195 0.000 0.738 288 E HN 0.442 nan 8.360 nan 0.000 0.459 289 S N -0.642 115.161 115.700 0.172 0.000 2.419 289 S HA -0.189 4.283 4.470 0.002 0.000 0.235 289 S C 1.989 176.645 174.600 0.094 0.000 1.019 289 S CA 0.935 59.205 58.200 0.117 0.000 0.982 289 S CB -0.875 62.375 63.200 0.084 0.000 0.789 289 S HN 0.438 nan 8.310 nan 0.000 0.490 290 F N 2.069 121.971 119.950 -0.079 0.000 2.102 290 F HA -0.044 4.484 4.527 0.002 0.000 0.298 290 F C 1.945 177.650 175.800 -0.159 0.000 1.105 290 F CA 1.099 58.984 58.000 -0.193 0.000 1.239 290 F CB -0.625 38.150 39.000 -0.375 0.000 0.991 290 F HN 0.131 nan 8.300 nan 0.000 0.474 291 Y N 0.476 120.768 120.300 -0.013 0.000 2.181 291 Y HA -0.145 4.407 4.550 0.002 0.000 0.288 291 Y C 2.667 178.465 175.900 -0.170 0.000 1.146 291 Y CA 1.304 59.333 58.100 -0.118 0.000 1.164 291 Y CB -1.438 37.039 38.460 0.029 0.000 0.982 291 Y HN 0.176 nan 8.280 nan 0.000 0.515 292 A N -0.039 122.812 122.820 0.051 0.000 1.898 292 A HA -0.224 4.097 4.320 0.002 0.000 0.216 292 A C 2.110 179.669 177.584 -0.043 0.000 1.181 292 A CA 1.719 53.761 52.037 0.009 0.000 0.620 292 A CB -0.663 18.360 19.000 0.039 0.000 0.819 292 A HN 0.529 nan 8.150 nan 0.000 0.442 293 Q N -0.909 118.841 119.800 -0.084 0.000 2.119 293 Q HA -0.003 4.338 4.340 0.002 0.000 0.201 293 Q C 2.243 178.237 176.000 -0.011 0.000 0.972 293 Q CA 1.321 57.104 55.803 -0.034 0.000 0.847 293 Q CB -0.248 28.462 28.738 -0.045 0.000 0.903 293 Q HN 0.672 nan 8.270 nan 0.000 0.433 294 A N 0.554 123.220 122.820 -0.258 0.000 2.044 294 A HA 0.352 4.673 4.320 0.002 0.000 0.213 294 A C 1.015 178.513 177.584 -0.145 0.000 1.169 294 A CA 0.381 52.282 52.037 -0.226 0.000 0.724 294 A CB 0.107 18.642 19.000 -0.776 0.000 0.840 294 A HN 0.269 nan 8.150 nan 0.000 0.463 295 A N 0.030 122.763 122.820 -0.144 0.000 2.331 295 A HA 0.568 4.889 4.320 0.002 0.000 0.283 295 A C -0.105 177.458 177.584 -0.035 0.000 1.142 295 A CA 0.016 52.011 52.037 -0.070 0.000 0.812 295 A CB 0.110 19.077 19.000 -0.054 0.000 1.074 295 A HN 0.159 nan 8.150 nan 0.000 0.497 296 T N 2.256 116.798 114.554 -0.020 0.000 2.809 296 T HA 0.349 4.700 4.350 0.002 0.000 0.284 296 T C -0.402 174.265 174.700 -0.055 0.000 0.992 296 T CA -0.342 61.749 62.100 -0.015 0.000 0.957 296 T CB 1.004 69.892 68.868 0.033 0.000 0.942 296 T HN 0.743 nan 8.240 nan 0.000 0.439 297 E N 4.344 124.524 120.200 -0.033 0.000 2.200 297 E HA 0.535 4.886 4.350 0.002 0.000 0.283 297 E C -0.372 176.171 176.600 -0.094 0.000 1.015 297 E CA -0.605 55.788 56.400 -0.011 0.000 0.819 297 E CB 0.551 30.299 29.700 0.081 0.000 1.081 297 E HN 0.699 nan 8.360 nan 0.000 0.397 298 I N 0.475 120.949 120.570 -0.160 0.000 3.206 298 I HA 0.596 4.767 4.170 0.002 0.000 0.313 298 I C -0.029 176.016 176.117 -0.120 0.000 1.103 298 I CA -0.929 60.225 61.300 -0.244 0.000 0.985 298 I CB 2.032 39.670 38.000 -0.603 0.000 1.240 298 I HN 0.443 nan 8.210 nan 0.000 0.464 299 T N -0.248 114.245 114.554 -0.102 0.000 2.897 299 T HA 0.333 4.684 4.350 0.002 0.000 0.278 299 T C 0.747 175.407 174.700 -0.065 0.000 0.981 299 T CA -0.662 61.396 62.100 -0.069 0.000 0.973 299 T CB 1.614 70.453 68.868 -0.048 0.000 1.092 299 T HN 0.686 nan 8.240 nan 0.000 0.543 300 L N 1.286 122.473 121.223 -0.060 0.000 2.083 300 L HA 0.123 4.465 4.340 0.002 0.000 0.209 300 L C 2.753 179.604 176.870 -0.031 0.000 1.083 300 L CA 2.321 57.130 54.840 -0.051 0.000 0.752 300 L CB -1.452 40.565 42.059 -0.070 0.000 0.899 300 L HN 0.938 nan 8.230 nan 0.000 0.433 301 A N -1.270 121.536 122.820 -0.023 0.000 2.019 301 A HA -0.189 4.133 4.320 0.002 0.000 0.219 301 A C 1.855 179.457 177.584 0.029 0.000 1.164 301 A CA 1.747 53.783 52.037 -0.001 0.000 0.644 301 A CB -0.618 18.383 19.000 0.003 0.000 0.805 301 A HN 0.538 nan 8.150 nan 0.000 0.449 302 D N -0.190 120.231 120.400 0.035 0.000 2.347 302 D HA 0.156 4.798 4.640 0.002 0.000 0.213 302 D C 2.061 178.459 176.300 0.163 0.000 0.985 302 D CA 0.874 54.943 54.000 0.115 0.000 0.879 302 D CB -0.094 40.752 40.800 0.077 0.000 0.919 302 D HN 0.436 nan 8.370 nan 0.000 0.526 303 A N 2.016 124.878 122.820 0.070 0.000 1.892 303 A HA -0.154 4.168 4.320 0.002 0.000 0.218 303 A C -0.171 177.483 177.584 0.117 0.000 1.188 303 A CA 1.360 53.444 52.037 0.080 0.000 0.631 303 A CB -1.438 17.578 19.000 0.026 0.000 0.822 303 A HN 0.184 nan 8.150 nan 0.000 0.447 304 P HA -0.150 nan 4.420 nan 0.000 0.216 304 P C 1.563 178.905 177.300 0.070 0.000 1.153 304 P CA 1.656 64.792 63.100 0.060 0.000 0.848 304 P CB -0.044 31.677 31.700 0.035 0.000 0.787 305 K N -0.937 119.523 120.400 0.099 0.000 2.057 305 K HA -0.126 4.195 4.320 0.002 0.000 0.207 305 K C 1.843 178.447 176.600 0.007 0.000 1.049 305 K CA 1.414 57.731 56.287 0.049 0.000 0.931 305 K CB -0.586 31.953 32.500 0.066 0.000 0.714 305 K HN 0.022 nan 8.250 nan 0.000 0.440 306 F N 0.670 120.618 119.950 -0.002 0.000 2.259 306 F HA -0.020 4.509 4.527 0.002 0.000 0.298 306 F C 2.374 178.172 175.800 -0.003 0.000 1.088 306 F CA 0.814 58.815 58.000 0.001 0.000 1.358 306 F CB -0.141 38.864 39.000 0.009 0.000 1.040 306 F HN 0.145 nan 8.300 nan 0.000 0.505 307 A N -0.045 122.860 122.820 0.141 0.000 1.933 307 A HA -0.206 4.115 4.320 0.002 0.000 0.218 307 A C 1.957 179.542 177.584 0.002 0.000 1.175 307 A CA 2.087 54.157 52.037 0.054 0.000 0.628 307 A CB -0.729 18.289 19.000 0.030 0.000 0.814 307 A HN 0.241 nan 8.150 nan 0.000 0.444 308 D N 0.084 120.477 120.400 -0.010 0.000 2.097 308 D HA -0.075 4.567 4.640 0.002 0.000 0.195 308 D C 2.311 178.581 176.300 -0.050 0.000 0.989 308 D CA 1.621 55.599 54.000 -0.035 0.000 0.827 308 D CB -0.527 40.248 40.800 -0.042 0.000 0.966 308 D HN 0.403 nan 8.370 nan 0.000 0.456 309 A N 0.842 123.608 122.820 -0.090 0.000 1.908 309 A HA -0.183 4.139 4.320 0.002 0.000 0.218 309 A C 2.424 179.987 177.584 -0.035 0.000 1.181 309 A CA 1.138 53.108 52.037 -0.111 0.000 0.627 309 A CB -0.825 18.024 19.000 -0.251 0.000 0.818 309 A HN 0.220 nan 8.150 nan 0.000 0.445 310 I N -0.064 120.511 120.570 0.008 0.000 2.163 310 I HA -0.251 3.921 4.170 0.002 0.000 0.243 310 I C 2.109 178.267 176.117 0.069 0.000 1.085 310 I CA 1.050 62.386 61.300 0.061 0.000 1.347 310 I CB -0.294 37.753 38.000 0.078 0.000 1.044 310 I HN 0.249 nan 8.210 nan 0.000 0.408 311 I N 0.788 121.361 120.570 0.006 0.000 2.361 311 I HA -0.223 3.949 4.170 0.002 0.000 0.251 311 I C 1.600 177.747 176.117 0.049 0.000 1.133 311 I CA 1.466 62.770 61.300 0.006 0.000 1.413 311 I CB -1.298 36.667 38.000 -0.058 0.000 1.073 311 I HN 0.342 nan 8.210 nan 0.000 0.424 312 N N 1.339 120.051 118.700 0.020 0.000 2.398 312 N HA -0.084 4.657 4.740 0.002 0.000 0.188 312 N C 0.338 175.860 175.510 0.020 0.000 1.122 312 N CA 0.102 53.160 53.050 0.013 0.000 0.866 312 N CB -0.509 37.969 38.487 -0.014 0.000 0.970 312 N HN 0.267 nan 8.380 nan 0.000 0.462 313 N N 1.236 119.961 118.700 0.042 0.000 2.738 313 N HA -0.207 4.535 4.740 0.002 0.000 0.249 313 N C -0.493 175.019 175.510 0.004 0.000 1.047 313 N CA 0.510 53.582 53.050 0.037 0.000 0.707 313 N CB -1.252 37.258 38.487 0.037 0.000 0.937 313 N HN 0.428 nan 8.380 nan 0.000 0.545 314 Q N -1.067 118.724 119.800 -0.015 0.000 2.155 314 Q HA 0.251 4.592 4.340 0.002 0.000 0.220 314 Q C 0.171 176.136 176.000 -0.059 0.000 0.819 314 Q CA 0.115 55.892 55.803 -0.045 0.000 1.032 314 Q CB 0.926 29.623 28.738 -0.069 0.000 1.151 314 Q HN 0.411 nan 8.270 nan 0.000 0.487 315 V N -1.936 117.959 119.914 -0.032 0.000 3.001 315 V HA 0.622 4.744 4.120 0.002 0.000 0.314 315 V C -0.973 175.092 176.094 -0.048 0.000 1.099 315 V CA -1.111 61.172 62.300 -0.029 0.000 0.989 315 V CB 1.901 33.744 31.823 0.034 0.000 1.040 315 V HN 0.200 nan 8.190 nan 0.000 0.434 316 Q N 1.581 121.312 119.800 -0.116 0.000 2.413 316 Q HA 0.824 5.165 4.340 0.002 0.000 0.276 316 Q C 0.204 176.071 176.000 -0.220 0.000 1.099 316 Q CA -0.269 55.407 55.803 -0.212 0.000 0.814 316 Q CB 2.135 30.605 28.738 -0.446 0.000 1.379 316 Q HN 2.176 nan 8.270 nan 0.000 0.436 317 G N 1.264 110.008 108.800 -0.093 0.000 2.525 317 G HA2 -0.199 3.762 3.960 0.002 0.000 0.248 317 G HA3 -0.199 3.762 3.960 0.002 0.000 0.248 317 G C -0.904 174.031 174.900 0.058 0.000 1.238 317 G CA -0.491 44.633 45.100 0.041 0.000 0.926 317 G HN 0.618 nan 8.290 nan 0.000 0.574 318 R N 0.256 120.780 120.500 0.039 0.000 2.562 318 R HA 0.619 4.960 4.340 0.002 0.000 0.298 318 R C -0.659 175.670 176.300 0.049 0.000 0.961 318 R CA -0.427 55.712 56.100 0.066 0.000 0.881 318 R CB 1.489 31.838 30.300 0.081 0.000 1.159 318 R HN 0.563 nan 8.270 nan 0.000 0.450 319 T N 3.721 118.316 114.554 0.068 0.000 2.738 319 T HA 0.280 4.632 4.350 0.002 0.000 0.298 319 T C -0.195 174.521 174.700 0.027 0.000 0.962 319 T CA -0.457 61.662 62.100 0.032 0.000 0.972 319 T CB 0.500 69.405 68.868 0.062 0.000 0.928 319 T HN 0.216 nan 8.240 nan 0.000 0.474 320 L N 5.668 126.896 121.223 0.009 0.000 2.295 320 L HA 0.661 5.002 4.340 0.002 0.000 0.285 320 L C -0.839 176.085 176.870 0.090 0.000 1.035 320 L CA -0.416 54.468 54.840 0.073 0.000 0.806 320 L CB 1.159 43.255 42.059 0.060 0.000 1.214 320 L HN 0.375 nan 8.230 nan 0.000 0.426 321 V N 5.362 125.375 119.914 0.164 0.000 2.357 321 V HA 0.356 4.477 4.120 0.002 0.000 0.284 321 V C 0.045 176.256 176.094 0.194 0.000 1.018 321 V CA -0.799 61.570 62.300 0.114 0.000 0.841 321 V CB 1.112 32.967 31.823 0.053 0.000 0.991 321 V HN 0.744 nan 8.190 nan 0.000 0.437 322 K N 4.722 125.175 120.400 0.088 0.000 2.316 322 K HA 0.354 4.676 4.320 0.002 0.000 0.289 322 K C 0.256 176.704 176.600 -0.254 0.000 1.070 322 K CA -0.468 55.685 56.287 -0.223 0.000 0.928 322 K CB 0.670 33.035 32.500 -0.225 0.000 1.039 322 K HN 0.538 nan 8.250 nan 0.000 0.480 323 I N 3.935 124.300 120.570 -0.341 0.000 3.039 323 I HA -0.084 4.087 4.170 0.002 0.000 0.270 323 I C 0.977 176.952 176.117 -0.237 0.000 1.150 323 I CA 0.528 61.696 61.300 -0.220 0.000 1.448 323 I CB -0.664 37.242 38.000 -0.157 0.000 1.197 323 I HN 0.686 nan 8.210 nan 0.000 0.450 324 K N 0.000 120.207 120.400 -0.322 0.000 2.780 324 K HA 0.000 4.321 4.320 0.002 0.000 0.191 324 K CA 0.000 56.148 56.287 -0.231 0.000 0.838 324 K CB 0.000 32.300 32.500 -0.334 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543