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 3mf2_1_A DATA FIRST_RESID 17 DATA SEQUENCE ADPLDHLADK LFHSMGSDGV YARTALYESI VERLAALITS HREAGTEALR DATA SEQUENCE FPPVMSRAQL EKSGYLKSFP NLLGCVCGLH GTEREINAAV SRFDAGGDWT DATA SEQUENCE TSLSPADLVL SPAACYPVYP IAASRGPLPK GGLRFDVAAD CFRREPSKHL DATA SEQUENCE DRLQSFRMRE YVCIGTPDDV SDFRERWMVR AQAIARDLGL TFRVDYASDP DATA SEQUENCE FFGRVGQMKA VSQKQQQLKF ELLIPLRSEE QPTACMSFNY HREHFGTTWG DATA SEQUENCE IQDANGEPAH TGCVAFGMDR LAVAMFHTHG TDLSAWPAKV RDILGLQPH 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.622 177.584 0.063 0.000 1.274 17 A CA 0.000 52.073 52.037 0.060 0.000 0.836 17 A CB 0.000 19.034 19.000 0.056 0.000 0.831 18 D N 2.322 122.769 120.400 0.079 0.000 2.345 18 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 18 D C -1.362 174.978 176.300 0.066 0.000 1.108 18 D CA -1.256 52.773 54.000 0.047 0.000 0.894 18 D CB 1.231 42.068 40.800 0.061 0.000 1.203 18 D HN 0.175 nan 8.370 nan 0.000 0.430 19 P HA -0.089 nan 4.420 nan 0.000 0.221 19 P C 0.900 178.359 177.300 0.265 0.000 1.145 19 P CA 0.975 64.150 63.100 0.125 0.000 0.795 19 P CB 0.155 31.907 31.700 0.087 0.000 0.775 20 L N -1.361 119.937 121.223 0.123 0.000 2.446 20 L HA -0.016 4.324 4.340 -0.000 0.000 0.219 20 L C 1.693 178.593 176.870 0.050 0.000 1.116 20 L CA 0.584 55.479 54.840 0.091 0.000 0.844 20 L CB -0.727 41.321 42.059 -0.018 0.000 0.970 20 L HN -0.092 nan 8.230 nan 0.000 0.457 21 D N 0.164 120.630 120.400 0.110 0.000 2.158 21 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 21 D C 2.014 178.332 176.300 0.030 0.000 0.995 21 D CA 1.518 55.557 54.000 0.065 0.000 0.846 21 D CB -0.311 40.540 40.800 0.086 0.000 0.941 21 D HN 0.525 nan 8.370 nan 0.000 0.456 22 H N 0.390 119.482 119.070 0.037 0.000 2.489 22 H HA -0.042 4.514 4.556 -0.000 0.000 0.293 22 H C 2.108 177.443 175.328 0.010 0.000 1.066 22 H CA 0.589 56.653 56.048 0.026 0.000 1.305 22 H CB -0.711 29.077 29.762 0.042 0.000 1.386 22 H HN 0.219 nan 8.280 nan 0.000 0.551 23 L N 0.438 121.305 121.223 -0.594 0.000 2.240 23 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 23 L C 3.125 179.820 176.870 -0.291 0.000 1.106 23 L CA 0.552 55.130 54.840 -0.436 0.000 0.793 23 L CB -0.447 41.400 42.059 -0.353 0.000 0.927 23 L HN 0.313 nan 8.230 nan 0.000 0.446 24 A N 1.263 123.970 122.820 -0.190 0.000 1.903 24 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 24 A C 2.089 179.545 177.584 -0.214 0.000 1.191 24 A CA 2.357 54.309 52.037 -0.141 0.000 0.638 24 A CB -0.822 18.107 19.000 -0.120 0.000 0.823 24 A HN 0.639 nan 8.150 nan 0.000 0.451 25 D N -0.746 119.543 120.400 -0.184 0.000 2.123 25 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 25 D C 1.520 177.668 176.300 -0.254 0.000 0.992 25 D CA 1.666 55.553 54.000 -0.187 0.000 0.833 25 D CB -0.354 40.385 40.800 -0.102 0.000 0.954 25 D HN 0.378 nan 8.370 nan 0.000 0.455 26 K N -0.258 119.982 120.400 -0.267 0.000 2.365 26 K HA 0.153 4.473 4.320 -0.000 0.000 0.197 26 K C 2.227 178.575 176.600 -0.420 0.000 1.042 26 K CA 0.088 56.205 56.287 -0.285 0.000 0.987 26 K CB 0.594 32.951 32.500 -0.239 0.000 0.779 26 K HN 0.356 nan 8.250 nan 0.000 0.484 27 L N -1.068 119.798 121.223 -0.594 0.000 2.467 27 L HA 0.216 4.555 4.340 -0.000 0.000 0.213 27 L C 0.149 176.396 176.870 -1.038 0.000 1.053 27 L CA 0.250 54.526 54.840 -0.939 0.000 0.847 27 L CB 0.226 41.452 42.059 -1.388 0.000 1.075 27 L HN -0.118 nan 8.230 nan 0.000 0.479 28 F N -1.754 117.927 119.950 -0.449 0.000 2.620 28 F HA 0.557 5.084 4.527 -0.000 0.000 0.320 28 F C -0.019 175.492 175.800 -0.482 0.000 1.069 28 F CA -1.027 56.732 58.000 -0.402 0.000 0.953 28 F CB 1.184 39.896 39.000 -0.480 0.000 1.322 28 F HN -0.182 nan 8.300 nan 0.000 0.479 29 H N -0.510 118.654 119.070 0.157 0.000 2.717 29 H HA 0.296 4.852 4.556 -0.000 0.000 0.366 29 H C -0.680 174.738 175.328 0.149 0.000 1.132 29 H CA -0.725 55.382 56.048 0.098 0.000 1.180 29 H CB 2.349 32.158 29.762 0.077 0.000 1.678 29 H HN 0.557 nan 8.280 nan 0.000 0.537 30 S N 1.615 117.456 115.700 0.234 0.000 2.568 30 S HA 0.076 4.545 4.470 -0.000 0.000 0.282 30 S C 0.938 175.653 174.600 0.191 0.000 1.338 30 S CA -0.178 58.163 58.200 0.235 0.000 1.045 30 S CB 0.252 63.545 63.200 0.155 0.000 0.873 30 S HN 0.638 nan 8.310 nan 0.000 0.516 31 M N 3.544 123.237 119.600 0.155 0.000 2.416 31 M HA 0.258 4.738 4.480 -0.000 0.000 0.337 31 M C 1.184 177.514 176.300 0.051 0.000 1.074 31 M CA 0.321 55.671 55.300 0.083 0.000 0.968 31 M CB 0.520 33.152 32.600 0.054 0.000 1.472 31 M HN 1.016 nan 8.290 nan 0.000 0.539 32 G N 1.238 110.075 108.800 0.063 0.000 2.143 32 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 32 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 32 G C -0.016 174.899 174.900 0.024 0.000 0.991 32 G CA 0.486 45.614 45.100 0.046 0.000 0.689 32 G HN 0.476 nan 8.290 nan 0.000 0.522 33 S N -0.259 115.440 115.700 -0.001 0.000 2.603 33 S HA 0.477 4.947 4.470 -0.000 0.000 0.274 33 S C -0.825 173.705 174.600 -0.117 0.000 1.168 33 S CA -0.586 57.590 58.200 -0.040 0.000 0.963 33 S CB 1.102 64.278 63.200 -0.039 0.000 1.078 33 S HN 0.192 nan 8.310 nan 0.000 0.477 34 D N 2.461 122.813 120.400 -0.080 0.000 2.493 34 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 34 D C 1.409 177.550 176.300 -0.265 0.000 1.142 34 D CA 1.944 55.883 54.000 -0.102 0.000 0.872 34 D CB 0.685 41.459 40.800 -0.042 0.000 1.173 34 D HN 1.093 nan 8.370 nan 0.000 0.467 35 G N 1.307 109.811 108.800 -0.493 0.000 2.162 35 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 35 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 35 G C 0.085 174.546 174.900 -0.731 0.000 0.976 35 G CA 0.155 44.925 45.100 -0.551 0.000 0.655 35 G HN 0.499 nan 8.290 nan 0.000 0.533 36 V N 0.890 120.206 119.914 -0.996 0.000 2.357 36 V HA 0.660 4.780 4.120 -0.000 0.000 0.281 36 V C -0.755 174.926 176.094 -0.688 0.000 1.015 36 V CA -1.001 60.946 62.300 -0.588 0.000 0.827 36 V CB 0.768 32.455 31.823 -0.227 0.000 1.018 36 V HN 0.279 nan 8.190 nan 0.000 0.432 37 Y N 1.803 122.031 120.300 -0.120 0.000 2.512 37 Y HA 0.798 5.348 4.550 -0.000 0.000 0.348 37 Y C 0.424 176.340 175.900 0.026 0.000 0.990 37 Y CA -1.203 56.829 58.100 -0.113 0.000 1.033 37 Y CB 1.898 40.105 38.460 -0.420 0.000 1.259 37 Y HN 0.630 nan 8.280 nan 0.000 0.461 38 A N 3.238 126.230 122.820 0.286 0.000 2.363 38 A HA 0.643 4.963 4.320 -0.000 0.000 0.270 38 A C -0.142 177.649 177.584 0.346 0.000 1.121 38 A CA -0.841 51.355 52.037 0.264 0.000 0.800 38 A CB 0.218 19.364 19.000 0.243 0.000 1.052 38 A HN 0.631 nan 8.150 nan 0.000 0.493 39 R N 1.980 122.659 120.500 0.300 0.000 2.368 39 R HA 0.416 4.756 4.340 -0.000 0.000 0.302 39 R C 0.314 176.742 176.300 0.213 0.000 1.002 39 R CA -0.219 56.046 56.100 0.274 0.000 0.929 39 R CB 0.358 30.902 30.300 0.407 0.000 1.073 39 R HN 0.830 nan 8.270 nan 0.000 0.464 40 T N -1.810 112.809 114.554 0.109 0.000 2.828 40 T HA 0.287 4.636 4.350 -0.000 0.000 0.290 40 T C 1.538 176.304 174.700 0.110 0.000 1.019 40 T CA -0.173 61.987 62.100 0.100 0.000 1.031 40 T CB 1.205 70.059 68.868 -0.024 0.000 1.001 40 T HN 0.535 nan 8.240 nan 0.000 0.531 41 A N 0.868 123.736 122.820 0.081 0.000 1.940 41 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 41 A C 2.143 179.761 177.584 0.057 0.000 1.176 41 A CA 1.648 53.724 52.037 0.065 0.000 0.631 41 A CB -1.050 17.974 19.000 0.040 0.000 0.814 41 A HN 0.875 nan 8.150 nan 0.000 0.446 42 L N -1.566 119.676 121.223 0.032 0.000 1.989 42 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 42 L C 2.318 179.265 176.870 0.128 0.000 1.071 42 L CA 2.649 57.510 54.840 0.034 0.000 0.749 42 L CB -0.998 41.035 42.059 -0.044 0.000 0.890 42 L HN 0.502 nan 8.230 nan 0.000 0.431 43 Y N 0.422 120.670 120.300 -0.086 0.000 2.097 43 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 43 Y C 2.650 178.639 175.900 0.147 0.000 1.152 43 Y CA 2.279 60.371 58.100 -0.014 0.000 1.136 43 Y CB -0.315 37.985 38.460 -0.267 0.000 0.975 43 Y HN 0.402 nan 8.280 nan 0.000 0.498 44 E N 0.020 120.321 120.200 0.169 0.000 2.110 44 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 44 E C 2.385 178.999 176.600 0.024 0.000 0.988 44 E CA 1.549 58.007 56.400 0.097 0.000 0.804 44 E CB -0.428 29.363 29.700 0.152 0.000 0.745 44 E HN 0.569 nan 8.360 nan 0.000 0.458 45 S N -0.532 115.186 115.700 0.031 0.000 2.382 45 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 45 S C 1.943 176.528 174.600 -0.025 0.000 1.027 45 S CA 1.146 59.347 58.200 0.000 0.000 0.991 45 S CB -0.393 62.802 63.200 -0.008 0.000 0.823 45 S HN 0.204 nan 8.310 nan 0.000 0.469 46 I N 1.701 122.259 120.570 -0.020 0.000 2.286 46 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 46 I C 2.569 178.639 176.117 -0.079 0.000 1.104 46 I CA 0.625 61.889 61.300 -0.059 0.000 1.397 46 I CB -0.622 37.319 38.000 -0.098 0.000 1.072 46 I HN 0.147 nan 8.210 nan 0.000 0.417 47 V N 0.492 120.324 119.914 -0.137 0.000 2.282 47 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 47 V C 2.377 178.442 176.094 -0.048 0.000 1.057 47 V CA 2.091 64.325 62.300 -0.109 0.000 1.032 47 V CB -0.786 30.970 31.823 -0.111 0.000 0.645 47 V HN 0.467 nan 8.190 nan 0.000 0.447 48 E N -0.333 119.847 120.200 -0.033 0.000 2.110 48 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 48 E C 2.463 179.048 176.600 -0.026 0.000 0.988 48 E CA 1.081 57.468 56.400 -0.021 0.000 0.804 48 E CB -0.186 29.508 29.700 -0.011 0.000 0.745 48 E HN 0.542 nan 8.360 nan 0.000 0.458 49 R N 0.367 120.851 120.500 -0.027 0.000 2.092 49 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 49 R C 2.419 178.710 176.300 -0.016 0.000 1.119 49 R CA 0.756 56.844 56.100 -0.020 0.000 0.970 49 R CB -0.201 30.086 30.300 -0.021 0.000 0.864 49 R HN 0.159 nan 8.270 nan 0.000 0.440 50 L N 0.106 121.315 121.223 -0.024 0.000 2.056 50 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 50 L C 2.658 179.489 176.870 -0.064 0.000 1.078 50 L CA 1.171 55.992 54.840 -0.033 0.000 0.749 50 L CB -0.544 41.496 42.059 -0.032 0.000 0.901 50 L HN 0.241 nan 8.230 nan 0.000 0.433 51 A N 0.076 122.858 122.820 -0.063 0.000 1.902 51 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 51 A C 2.523 180.070 177.584 -0.062 0.000 1.181 51 A CA 1.807 53.795 52.037 -0.083 0.000 0.623 51 A CB -0.734 18.231 19.000 -0.058 0.000 0.818 51 A HN 0.402 nan 8.150 nan 0.000 0.443 52 A N -0.645 122.156 122.820 -0.031 0.000 1.933 52 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 52 A C 2.127 179.718 177.584 0.012 0.000 1.175 52 A CA 1.695 53.726 52.037 -0.010 0.000 0.628 52 A CB -0.578 18.417 19.000 -0.008 0.000 0.814 52 A HN 0.704 nan 8.150 nan 0.000 0.444 53 L N -0.023 121.209 121.223 0.016 0.000 2.046 53 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 53 L C 2.192 179.144 176.870 0.137 0.000 1.077 53 L CA 1.757 56.641 54.840 0.073 0.000 0.747 53 L CB -0.441 41.653 42.059 0.057 0.000 0.896 53 L HN 0.424 nan 8.230 nan 0.000 0.432 54 I N -0.996 119.567 120.570 -0.011 0.000 2.226 54 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 54 I C 2.219 178.432 176.117 0.159 0.000 1.100 54 I CA 1.666 62.920 61.300 -0.077 0.000 1.374 54 I CB -0.701 36.985 38.000 -0.523 0.000 1.057 54 I HN 0.269 nan 8.210 nan 0.000 0.413 55 T N 0.207 114.817 114.554 0.092 0.000 2.720 55 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 55 T C 2.049 176.835 174.700 0.144 0.000 1.037 55 T CA 1.878 64.059 62.100 0.135 0.000 1.144 55 T CB -0.386 68.511 68.868 0.049 0.000 0.864 55 T HN 0.562 nan 8.240 nan 0.000 0.444 56 S N 1.072 116.829 115.700 0.095 0.000 2.442 56 S HA -0.171 4.298 4.470 -0.000 0.000 0.236 56 S C 1.578 176.133 174.600 -0.073 0.000 1.007 56 S CA 0.915 59.113 58.200 -0.003 0.000 0.965 56 S CB -0.612 62.556 63.200 -0.054 0.000 0.773 56 S HN 0.633 nan 8.310 nan 0.000 0.504 57 H N 0.678 119.821 119.070 0.122 0.000 2.539 57 H HA 0.280 4.836 4.556 -0.000 0.000 0.269 57 H C 0.821 176.240 175.328 0.152 0.000 0.980 57 H CA -0.111 56.025 56.048 0.147 0.000 1.152 57 H CB 0.057 29.979 29.762 0.268 0.000 1.407 57 H HN 0.405 nan 8.280 nan 0.000 0.564 58 R N 2.572 123.197 120.500 0.208 0.000 2.421 58 R HA -0.013 4.327 4.340 -0.000 0.000 0.305 58 R C -0.345 175.977 176.300 0.036 0.000 1.039 58 R CA -0.018 56.133 56.100 0.084 0.000 1.003 58 R CB 0.398 30.815 30.300 0.196 0.000 0.959 58 R HN 0.331 nan 8.270 nan 0.000 0.427 59 E N 2.169 122.377 120.200 0.014 0.000 2.404 59 E HA 0.079 4.429 4.350 -0.000 0.000 0.261 59 E C -0.159 176.456 176.600 0.025 0.000 1.074 59 E CA -0.166 56.249 56.400 0.025 0.000 0.917 59 E CB 0.643 30.385 29.700 0.070 0.000 0.965 59 E HN 0.658 nan 8.360 nan 0.000 0.433 60 A N 1.430 124.256 122.820 0.011 0.000 2.462 60 A HA 0.405 4.724 4.320 -0.000 0.000 0.243 60 A C 1.226 178.813 177.584 0.005 0.000 1.076 60 A CA 0.498 52.538 52.037 0.005 0.000 0.773 60 A CB -0.266 18.732 19.000 -0.003 0.000 1.010 60 A HN 0.835 nan 8.150 nan 0.000 0.493 61 G N 1.583 110.379 108.800 -0.006 0.000 2.159 61 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.256 61 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.256 61 G C 0.358 175.229 174.900 -0.049 0.000 0.977 61 G CA 0.529 45.614 45.100 -0.026 0.000 0.652 61 G HN 1.205 nan 8.290 nan 0.000 0.531 62 T N 0.887 115.431 114.554 -0.016 0.000 2.780 62 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 62 T C 0.149 174.833 174.700 -0.027 0.000 0.949 62 T CA -0.028 62.065 62.100 -0.013 0.000 1.074 62 T CB 1.810 70.730 68.868 0.086 0.000 0.910 62 T HN 0.385 nan 8.240 nan 0.000 0.501 63 E N 2.187 122.317 120.200 -0.117 0.000 2.194 63 E HA 0.473 4.823 4.350 -0.000 0.000 0.284 63 E C -0.508 176.134 176.600 0.070 0.000 1.035 63 E CA -0.727 55.640 56.400 -0.057 0.000 0.836 63 E CB 0.552 30.162 29.700 -0.152 0.000 1.070 63 E HN 0.723 nan 8.360 nan 0.000 0.401 64 A N 5.908 128.755 122.820 0.046 0.000 2.289 64 A HA 0.485 4.805 4.320 -0.000 0.000 0.298 64 A C -0.728 176.825 177.584 -0.052 0.000 1.208 64 A CA -0.450 51.596 52.037 0.014 0.000 0.845 64 A CB 0.259 19.260 19.000 0.002 0.000 1.125 64 A HN 0.671 nan 8.150 nan 0.000 0.517 65 L N 2.957 124.078 121.223 -0.170 0.000 2.381 65 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 65 L C -0.251 176.269 176.870 -0.585 0.000 0.997 65 L CA -0.960 53.654 54.840 -0.377 0.000 0.818 65 L CB 1.991 43.733 42.059 -0.529 0.000 1.310 65 L HN 0.608 nan 8.230 nan 0.000 0.416 66 R N 2.343 122.547 120.500 -0.493 0.000 2.409 66 R HA 0.506 4.846 4.340 -0.000 0.000 0.313 66 R C -1.272 174.837 176.300 -0.320 0.000 0.953 66 R CA -0.571 55.296 56.100 -0.389 0.000 0.849 66 R CB 1.496 31.687 30.300 -0.183 0.000 1.171 66 R HN 0.248 nan 8.270 nan 0.000 0.458 67 F N 3.806 123.711 119.950 -0.076 0.000 2.397 67 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 67 F C -1.159 174.599 175.800 -0.070 0.000 1.090 67 F CA -2.427 55.523 58.000 -0.083 0.000 1.065 67 F CB 0.237 39.174 39.000 -0.106 0.000 1.184 67 F HN 0.309 nan 8.300 nan 0.000 0.499 68 P HA 0.176 nan 4.420 nan 0.000 0.275 68 P C -2.269 175.044 177.300 0.022 0.000 1.266 68 P CA -1.217 61.913 63.100 0.049 0.000 0.793 68 P CB 0.303 32.016 31.700 0.023 0.000 1.074 69 P HA 0.007 nan 4.420 nan 0.000 0.245 69 P C 0.283 177.548 177.300 -0.059 0.000 1.212 69 P CA 0.574 63.653 63.100 -0.035 0.000 0.774 69 P CB -0.013 31.665 31.700 -0.038 0.000 0.999 70 V N -2.332 117.545 119.914 -0.060 0.000 2.864 70 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 70 V C -0.251 175.786 176.094 -0.095 0.000 1.073 70 V CA -1.288 60.963 62.300 -0.081 0.000 0.956 70 V CB 2.011 33.791 31.823 -0.073 0.000 1.023 70 V HN 0.011 nan 8.190 nan 0.000 0.435 71 M N 0.987 120.518 119.600 -0.115 0.000 2.716 71 M HA 0.692 5.171 4.480 -0.000 0.000 0.278 71 M C -0.211 176.024 176.300 -0.109 0.000 1.281 71 M CA -0.550 54.666 55.300 -0.139 0.000 0.814 71 M CB 1.904 34.385 32.600 -0.198 0.000 1.719 71 M HN 0.742 nan 8.290 nan 0.000 0.457 72 S N 0.381 116.020 115.700 -0.102 0.000 2.525 72 S HA 0.124 4.594 4.470 -0.000 0.000 0.285 72 S C 0.931 175.503 174.600 -0.047 0.000 1.283 72 S CA -0.012 58.151 58.200 -0.061 0.000 1.072 72 S CB 0.484 63.658 63.200 -0.044 0.000 0.867 72 S HN 0.880 nan 8.310 nan 0.000 0.492 73 R N 4.244 124.722 120.500 -0.036 0.000 2.092 73 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 73 R C 2.235 178.539 176.300 0.006 0.000 1.119 73 R CA 1.639 57.722 56.100 -0.028 0.000 0.970 73 R CB -0.767 29.518 30.300 -0.026 0.000 0.864 73 R HN 0.795 nan 8.270 nan 0.000 0.440 74 A N 0.706 123.541 122.820 0.024 0.000 1.902 74 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 74 A C 2.062 179.725 177.584 0.131 0.000 1.181 74 A CA 1.446 53.518 52.037 0.058 0.000 0.623 74 A CB -0.492 18.540 19.000 0.054 0.000 0.818 74 A HN 0.509 nan 8.150 nan 0.000 0.443 75 Q N -1.223 118.681 119.800 0.173 0.000 2.096 75 Q HA -0.174 4.165 4.340 -0.000 0.000 0.204 75 Q C 2.088 178.264 176.000 0.294 0.000 0.982 75 Q CA 1.504 57.518 55.803 0.352 0.000 0.850 75 Q CB -0.307 28.512 28.738 0.135 0.000 0.901 75 Q HN 0.562 nan 8.270 nan 0.000 0.422 76 L N 1.106 122.382 121.223 0.089 0.000 2.056 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 76 L C 1.868 178.784 176.870 0.077 0.000 1.078 76 L CA 1.745 56.583 54.840 -0.004 0.000 0.749 76 L CB -0.205 41.751 42.059 -0.172 0.000 0.901 76 L HN 0.140 nan 8.230 nan 0.000 0.433 77 E N -0.645 119.598 120.200 0.072 0.000 2.051 77 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 77 E C 2.150 178.784 176.600 0.058 0.000 0.991 77 E CA 1.499 57.938 56.400 0.065 0.000 0.799 77 E CB -0.139 29.582 29.700 0.036 0.000 0.748 77 E HN 0.392 nan 8.360 nan 0.000 0.449 78 K N 0.798 121.230 120.400 0.053 0.000 2.097 78 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 78 K C 2.134 178.701 176.600 -0.055 0.000 1.049 78 K CA 1.559 57.804 56.287 -0.070 0.000 0.933 78 K CB -0.055 32.332 32.500 -0.188 0.000 0.717 78 K HN 0.097 nan 8.250 nan 0.000 0.442 79 S N -0.843 114.979 115.700 0.202 0.000 2.547 79 S HA 0.010 4.479 4.470 -0.000 0.000 0.235 79 S C 1.319 176.124 174.600 0.342 0.000 0.980 79 S CA 0.794 59.230 58.200 0.394 0.000 0.941 79 S CB -0.247 63.407 63.200 0.757 0.000 0.763 79 S HN 0.571 nan 8.310 nan 0.000 0.532 80 G N -0.067 108.849 108.800 0.193 0.000 2.141 80 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.242 80 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.242 80 G C 0.227 175.199 174.900 0.120 0.000 0.982 80 G CA 0.313 45.496 45.100 0.138 0.000 0.662 80 G HN 0.551 nan 8.290 nan 0.000 0.527 81 Y N 0.457 120.800 120.300 0.071 0.000 2.207 81 Y HA 0.041 4.591 4.550 -0.000 0.000 0.287 81 Y C 2.689 178.618 175.900 0.049 0.000 1.156 81 Y CA 2.348 60.496 58.100 0.080 0.000 1.182 81 Y CB -0.148 38.293 38.460 -0.032 0.000 0.979 81 Y HN 0.343 nan 8.280 nan 0.000 0.521 82 L N -0.309 120.970 121.223 0.094 0.000 2.141 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 82 L C 2.319 179.156 176.870 -0.055 0.000 1.094 82 L CA 1.417 56.272 54.840 0.024 0.000 0.763 82 L CB -0.335 41.749 42.059 0.042 0.000 0.908 82 L HN 0.074 nan 8.230 nan 0.000 0.437 83 K N -0.751 119.607 120.400 -0.070 0.000 2.217 83 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 83 K C 2.016 178.518 176.600 -0.164 0.000 1.051 83 K CA 1.007 57.241 56.287 -0.089 0.000 0.952 83 K CB 0.222 32.675 32.500 -0.077 0.000 0.736 83 K HN 0.125 nan 8.250 nan 0.000 0.453 84 S N -0.754 114.743 115.700 -0.339 0.000 2.444 84 S HA 0.159 4.629 4.470 -0.000 0.000 0.223 84 S C 0.073 174.163 174.600 -0.849 0.000 1.054 84 S CA 0.274 58.073 58.200 -0.668 0.000 0.947 84 S CB 0.155 62.667 63.200 -1.147 0.000 0.850 84 S HN 0.193 nan 8.310 nan 0.000 0.527 85 F N 1.569 121.300 119.950 -0.364 0.000 2.679 85 F HA 0.410 4.936 4.527 -0.000 0.000 0.354 85 F C -2.149 173.470 175.800 -0.301 0.000 1.423 85 F CA -2.242 55.537 58.000 -0.369 0.000 1.141 85 F CB 0.589 39.242 39.000 -0.578 0.000 1.168 85 F HN 0.055 nan 8.300 nan 0.000 0.530 86 P HA -0.191 nan 4.420 nan 0.000 0.218 86 P C 1.210 178.393 177.300 -0.196 0.000 1.149 86 P CA 1.529 64.549 63.100 -0.134 0.000 0.817 86 P CB 0.175 31.771 31.700 -0.174 0.000 0.785 87 N N 0.433 118.862 118.700 -0.451 0.000 2.459 87 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 87 N C 1.601 177.054 175.510 -0.094 0.000 1.046 87 N CA 0.854 53.664 53.050 -0.400 0.000 0.904 87 N CB -1.057 37.010 38.487 -0.701 0.000 0.964 87 N HN 0.269 nan 8.380 nan 0.000 0.444 88 L N -0.319 120.924 121.223 0.033 0.000 2.513 88 L HA 0.253 4.593 4.340 -0.000 0.000 0.222 88 L C 0.553 177.551 176.870 0.213 0.000 1.096 88 L CA -0.426 54.485 54.840 0.118 0.000 0.857 88 L CB -0.079 42.074 42.059 0.157 0.000 1.026 88 L HN 0.061 nan 8.230 nan 0.000 0.469 89 L N 1.514 122.900 121.223 0.272 0.000 2.455 89 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 89 L C 0.550 177.549 176.870 0.214 0.000 1.174 89 L CA 0.279 55.275 54.840 0.260 0.000 0.869 89 L CB 0.784 42.998 42.059 0.259 0.000 1.130 89 L HN -0.066 nan 8.230 nan 0.000 0.474 90 G N 4.853 113.799 108.800 0.244 0.000 2.347 90 G HA2 0.440 4.400 3.960 -0.000 0.000 0.314 90 G HA3 0.440 4.400 3.960 -0.000 0.000 0.314 90 G C -0.937 173.927 174.900 -0.060 0.000 1.126 90 G CA -0.400 44.750 45.100 0.083 0.000 0.929 90 G HN 0.839 nan 8.290 nan 0.000 0.441 91 C N 3.221 122.483 119.300 -0.063 0.000 2.358 91 C HA 0.662 5.122 4.460 -0.000 0.000 0.342 91 C C 0.455 175.392 174.990 -0.088 0.000 1.234 91 C CA -0.412 58.568 59.018 -0.062 0.000 1.969 91 C CB 0.672 28.395 27.740 -0.028 0.000 2.346 91 C HN 0.547 nan 8.230 nan 0.000 0.525 92 V N 5.385 125.256 119.914 -0.071 0.000 2.530 92 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 92 V C 0.390 176.481 176.094 -0.005 0.000 1.048 92 V CA -0.097 62.168 62.300 -0.058 0.000 0.997 92 V CB 0.533 32.327 31.823 -0.048 0.000 0.987 92 V HN 1.062 nan 8.190 nan 0.000 0.477 93 C N 3.532 122.827 119.300 -0.009 0.000 2.562 93 C HA 1.012 5.471 4.460 -0.000 0.000 0.332 93 C C 0.727 175.707 174.990 -0.018 0.000 1.201 93 C CA -0.341 58.688 59.018 0.018 0.000 1.803 93 C CB 1.343 29.067 27.740 -0.026 0.000 2.328 93 C HN 1.117 nan 8.230 nan 0.000 0.500 94 G N 0.270 108.996 108.800 -0.123 0.000 2.682 94 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 94 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 94 G C -1.730 172.873 174.900 -0.496 0.000 1.425 94 G CA -0.667 44.207 45.100 -0.377 0.000 0.807 94 G HN 0.680 nan 8.290 nan 0.000 0.482 95 L N 2.069 123.094 121.223 -0.330 0.000 2.356 95 L HA 0.294 4.633 4.340 -0.000 0.000 0.282 95 L C 0.485 177.212 176.870 -0.239 0.000 1.132 95 L CA -0.624 54.117 54.840 -0.167 0.000 0.923 95 L CB 0.285 42.325 42.059 -0.031 0.000 1.278 95 L HN 0.580 nan 8.230 nan 0.000 0.436 96 H N 1.875 120.961 119.070 0.026 0.000 2.529 96 H HA 0.189 4.744 4.556 -0.000 0.000 0.277 96 H C 1.146 176.480 175.328 0.011 0.000 1.004 96 H CA 0.118 56.173 56.048 0.012 0.000 1.167 96 H CB 0.528 30.293 29.762 0.006 0.000 1.445 96 H HN 0.674 nan 8.280 nan 0.000 0.554 97 G N 0.950 109.806 108.800 0.093 0.000 2.516 97 G HA2 0.154 4.114 3.960 -0.000 0.000 0.276 97 G HA3 0.154 4.114 3.960 -0.000 0.000 0.276 97 G C 0.383 175.310 174.900 0.045 0.000 1.390 97 G CA -0.112 45.026 45.100 0.064 0.000 1.050 97 G HN 0.289 nan 8.290 nan 0.000 0.519 98 T N -2.727 111.847 114.554 0.033 0.000 2.828 98 T HA 0.197 4.546 4.350 -0.000 0.000 0.290 98 T C 1.193 175.904 174.700 0.018 0.000 1.019 98 T CA 0.353 62.467 62.100 0.023 0.000 1.031 98 T CB 1.648 70.527 68.868 0.020 0.000 1.001 98 T HN 0.641 nan 8.240 nan 0.000 0.531 99 E N 0.222 120.429 120.200 0.012 0.000 2.118 99 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 99 E C 2.283 178.889 176.600 0.009 0.000 0.992 99 E CA 0.831 57.236 56.400 0.007 0.000 0.804 99 E CB -0.066 29.636 29.700 0.003 0.000 0.741 99 E HN 0.617 nan 8.360 nan 0.000 0.458 100 R N 0.819 121.326 120.500 0.012 0.000 2.083 100 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 100 R C 1.913 178.225 176.300 0.020 0.000 1.137 100 R CA 2.093 58.201 56.100 0.014 0.000 0.951 100 R CB -0.256 30.052 30.300 0.014 0.000 0.851 100 R HN 0.267 nan 8.270 nan 0.000 0.434 101 E N 0.072 120.286 120.200 0.023 0.000 2.077 101 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 101 E C 2.114 178.736 176.600 0.036 0.000 0.989 101 E CA 1.562 57.980 56.400 0.031 0.000 0.800 101 E CB -0.102 29.617 29.700 0.032 0.000 0.746 101 E HN 0.400 nan 8.360 nan 0.000 0.452 102 I N 1.351 121.936 120.570 0.025 0.000 2.202 102 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 102 I C 1.898 178.024 176.117 0.015 0.000 1.091 102 I CA 0.696 62.006 61.300 0.017 0.000 1.368 102 I CB -0.333 37.664 38.000 -0.005 0.000 1.058 102 I HN 0.091 nan 8.210 nan 0.000 0.410 103 N N 1.370 120.078 118.700 0.012 0.000 2.104 103 N HA -0.159 4.580 4.740 -0.000 0.000 0.190 103 N C 1.902 177.432 175.510 0.033 0.000 1.024 103 N CA 1.716 54.775 53.050 0.014 0.000 0.853 103 N CB -0.469 38.025 38.487 0.011 0.000 1.008 103 N HN 0.374 nan 8.380 nan 0.000 0.424 104 A N 0.857 123.701 122.820 0.039 0.000 1.902 104 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 104 A C 2.364 179.997 177.584 0.081 0.000 1.181 104 A CA 1.977 54.045 52.037 0.051 0.000 0.623 104 A CB -0.908 18.119 19.000 0.044 0.000 0.818 104 A HN 0.319 nan 8.150 nan 0.000 0.443 105 A N -0.522 122.356 122.820 0.096 0.000 1.902 105 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 105 A C 2.231 179.931 177.584 0.193 0.000 1.181 105 A CA 1.901 54.035 52.037 0.162 0.000 0.623 105 A CB -0.957 18.151 19.000 0.180 0.000 0.818 105 A HN 0.425 nan 8.150 nan 0.000 0.443 106 V N -0.144 119.830 119.914 0.100 0.000 2.358 106 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 106 V C 2.740 178.934 176.094 0.167 0.000 1.047 106 V CA 2.264 64.618 62.300 0.090 0.000 1.035 106 V CB -0.877 30.945 31.823 -0.002 0.000 0.658 106 V HN 0.547 nan 8.190 nan 0.000 0.452 107 S N -0.421 115.342 115.700 0.105 0.000 2.382 107 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 107 S C 2.094 176.746 174.600 0.088 0.000 1.027 107 S CA 1.347 59.593 58.200 0.077 0.000 0.991 107 S CB -0.297 62.932 63.200 0.049 0.000 0.823 107 S HN 0.538 nan 8.310 nan 0.000 0.469 108 R N 0.008 120.585 120.500 0.128 0.000 2.075 108 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 108 R C 2.123 178.527 176.300 0.173 0.000 1.126 108 R CA 1.395 57.574 56.100 0.131 0.000 0.963 108 R CB -0.497 29.890 30.300 0.144 0.000 0.858 108 R HN 0.483 nan 8.270 nan 0.000 0.435 109 F N 2.580 122.598 119.950 0.114 0.000 2.134 109 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 109 F C 1.556 177.387 175.800 0.052 0.000 1.097 109 F CA 1.562 59.638 58.000 0.127 0.000 1.264 109 F CB -0.202 38.845 39.000 0.078 0.000 1.001 109 F HN -0.091 nan 8.300 nan 0.000 0.479 110 D N 0.716 121.027 120.400 -0.149 0.000 2.178 110 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 110 D C 1.908 178.095 176.300 -0.187 0.000 0.980 110 D CA 1.455 55.309 54.000 -0.243 0.000 0.842 110 D CB -0.483 40.277 40.800 -0.067 0.000 0.948 110 D HN 0.382 nan 8.370 nan 0.000 0.472 111 A N -0.368 122.397 122.820 -0.091 0.000 2.359 111 A HA 0.464 4.783 4.320 -0.000 0.000 0.240 111 A C 1.591 179.140 177.584 -0.057 0.000 1.306 111 A CA 0.702 52.705 52.037 -0.058 0.000 0.898 111 A CB -0.433 18.558 19.000 -0.016 0.000 0.956 111 A HN 0.202 nan 8.150 nan 0.000 0.497 112 G N -1.585 107.153 108.800 -0.104 0.000 2.155 112 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.257 112 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.257 112 G C 0.749 175.652 174.900 0.005 0.000 0.983 112 G CA 0.556 45.615 45.100 -0.069 0.000 0.676 112 G HN 1.340 nan 8.290 nan 0.000 0.528 113 G N -0.933 107.894 108.800 0.044 0.000 2.532 113 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 113 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 113 G C -0.715 174.280 174.900 0.159 0.000 1.349 113 G CA 0.253 45.403 45.100 0.083 0.000 1.038 113 G HN 0.278 nan 8.290 nan 0.000 0.518 114 D N -0.068 120.404 120.400 0.120 0.000 2.443 114 D HA 0.135 4.774 4.640 -0.000 0.000 0.221 114 D C 1.395 177.753 176.300 0.096 0.000 1.097 114 D CA -0.976 53.071 54.000 0.080 0.000 0.865 114 D CB 0.232 41.016 40.800 -0.027 0.000 1.034 114 D HN 0.499 nan 8.370 nan 0.000 0.511 115 W N 3.123 124.478 121.300 0.091 0.000 2.467 115 W HA -0.116 4.544 4.660 -0.000 0.000 0.275 115 W C 1.079 177.594 176.519 -0.007 0.000 1.239 115 W CA 1.254 58.624 57.345 0.042 0.000 1.266 115 W CB -1.517 27.952 29.460 0.015 0.000 1.112 115 W HN 0.408 nan 8.180 nan 0.000 0.576 116 T N -0.023 114.013 114.554 -0.863 0.000 3.025 116 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 116 T C 1.735 176.221 174.700 -0.356 0.000 1.126 116 T CA 2.178 63.745 62.100 -0.888 0.000 1.105 116 T CB -1.085 67.213 68.868 -0.950 0.000 0.884 116 T HN 0.287 nan 8.240 nan 0.000 0.522 117 T N -0.658 113.783 114.554 -0.188 0.000 2.962 117 T HA -0.003 4.346 4.350 -0.000 0.000 0.270 117 T C 2.012 176.684 174.700 -0.046 0.000 1.088 117 T CA 1.152 63.197 62.100 -0.091 0.000 1.127 117 T CB -0.651 68.190 68.868 -0.044 0.000 0.883 117 T HN 0.382 nan 8.240 nan 0.000 0.493 118 S N 0.678 116.371 115.700 -0.012 0.000 2.593 118 S HA 0.372 4.842 4.470 -0.000 0.000 0.217 118 S C 0.576 175.186 174.600 0.017 0.000 0.966 118 S CA -0.314 57.904 58.200 0.030 0.000 0.914 118 S CB -0.432 62.818 63.200 0.082 0.000 0.776 118 S HN 0.469 nan 8.310 nan 0.000 0.523 119 L N 2.603 123.803 121.223 -0.039 0.000 2.426 119 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 119 L C 0.440 177.309 176.870 -0.003 0.000 1.169 119 L CA -0.269 54.544 54.840 -0.045 0.000 0.836 119 L CB 0.737 42.722 42.059 -0.123 0.000 1.112 119 L HN 0.182 nan 8.230 nan 0.000 0.465 120 S N 2.490 118.226 115.700 0.060 0.000 2.569 120 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 120 S C -2.891 171.815 174.600 0.177 0.000 1.111 120 S CA -1.653 56.622 58.200 0.124 0.000 0.887 120 S CB 2.111 65.412 63.200 0.168 0.000 1.095 120 S HN 0.308 nan 8.310 nan 0.000 0.476 121 P HA 0.342 nan 4.420 nan 0.000 0.271 121 P C -0.242 177.109 177.300 0.085 0.000 1.216 121 P CA -0.012 63.133 63.100 0.075 0.000 0.776 121 P CB 0.529 32.240 31.700 0.018 0.000 0.881 122 A N 2.822 125.711 122.820 0.115 0.000 2.257 122 A HA 0.260 4.580 4.320 -0.000 0.000 0.290 122 A C 1.034 178.597 177.584 -0.036 0.000 1.201 122 A CA -0.294 51.770 52.037 0.043 0.000 0.863 122 A CB -0.083 18.991 19.000 0.123 0.000 1.256 122 A HN 0.621 nan 8.150 nan 0.000 0.506 123 D N -0.801 119.566 120.400 -0.055 0.000 2.325 123 D HA 0.170 4.810 4.640 -0.000 0.000 0.234 123 D C -0.111 176.167 176.300 -0.037 0.000 1.122 123 D CA 0.274 54.246 54.000 -0.048 0.000 0.850 123 D CB -0.380 40.388 40.800 -0.053 0.000 0.921 123 D HN 0.297 nan 8.370 nan 0.000 0.513 124 L N 0.194 121.397 121.223 -0.033 0.000 2.354 124 L HA 0.572 4.911 4.340 -0.000 0.000 0.264 124 L C -0.201 176.635 176.870 -0.057 0.000 1.008 124 L CA -1.419 53.393 54.840 -0.047 0.000 0.819 124 L CB 2.417 44.449 42.059 -0.044 0.000 1.339 124 L HN -0.132 nan 8.230 nan 0.000 0.420 125 V N -0.644 119.222 119.914 -0.080 0.000 3.074 125 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 125 V C -0.636 175.389 176.094 -0.116 0.000 1.117 125 V CA -1.083 61.159 62.300 -0.096 0.000 1.014 125 V CB 1.992 33.752 31.823 -0.104 0.000 1.057 125 V HN 0.464 nan 8.190 nan 0.000 0.438 126 L N 2.298 123.443 121.223 -0.130 0.000 2.360 126 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 126 L C 0.939 177.756 176.870 -0.088 0.000 1.121 126 L CA 0.704 55.472 54.840 -0.121 0.000 0.845 126 L CB 0.994 42.932 42.059 -0.201 0.000 1.143 126 L HN 0.825 nan 8.230 nan 0.000 0.452 127 S N 5.875 121.517 115.700 -0.096 0.000 2.546 127 S HA 0.073 4.543 4.470 -0.000 0.000 0.290 127 S C -1.514 173.024 174.600 -0.104 0.000 1.262 127 S CA -0.638 57.491 58.200 -0.118 0.000 1.083 127 S CB 0.415 63.558 63.200 -0.096 0.000 0.859 127 S HN 0.516 nan 8.310 nan 0.000 0.495 128 P HA 0.227 nan 4.420 nan 0.000 0.235 128 P C -0.122 177.214 177.300 0.061 0.000 1.177 128 P CA 0.414 63.452 63.100 -0.103 0.000 0.785 128 P CB 0.283 31.732 31.700 -0.419 0.000 0.885 129 A N -1.021 121.888 122.820 0.149 0.000 2.574 129 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 129 A C 0.948 178.567 177.584 0.058 0.000 1.062 129 A CA 0.003 52.113 52.037 0.122 0.000 0.686 129 A CB 0.829 19.896 19.000 0.112 0.000 1.285 129 A HN -0.076 nan 8.150 nan 0.000 0.403 130 A N 0.064 122.890 122.820 0.010 0.000 1.969 130 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 130 A C 2.091 179.688 177.584 0.022 0.000 1.169 130 A CA 2.371 54.440 52.037 0.054 0.000 0.635 130 A CB -1.327 17.709 19.000 0.060 0.000 0.810 130 A HN 2.023 nan 8.150 nan 0.000 0.445 131 C N -2.768 116.449 119.300 -0.139 0.000 2.464 131 C HA 0.052 4.512 4.460 -0.000 0.000 0.278 131 C C 2.265 176.914 174.990 -0.568 0.000 1.375 131 C CA 0.403 59.230 59.018 -0.318 0.000 1.761 131 C CB -1.921 25.639 27.740 -0.299 0.000 1.944 131 C HN 0.570 nan 8.230 nan 0.000 0.509 132 Y N 3.092 123.215 120.300 -0.296 0.000 2.062 132 Y HA -0.137 4.413 4.550 -0.000 0.000 0.273 132 Y C 0.038 175.652 175.900 -0.478 0.000 1.206 132 Y CA 2.966 60.915 58.100 -0.251 0.000 1.125 132 Y CB -2.198 36.201 38.460 -0.101 0.000 0.951 132 Y HN 0.305 nan 8.280 nan 0.000 0.501 133 P HA -0.099 nan 4.420 nan 0.000 0.226 133 P C 1.832 178.672 177.300 -0.766 0.000 1.153 133 P CA 0.951 63.580 63.100 -0.785 0.000 0.777 133 P CB 0.023 30.966 31.700 -1.262 0.000 0.794 134 V N -1.387 118.052 119.914 -0.792 0.000 2.548 134 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 134 V C 1.824 177.423 176.094 -0.824 0.000 1.055 134 V CA 1.723 63.565 62.300 -0.763 0.000 1.065 134 V CB -1.003 30.336 31.823 -0.808 0.000 0.681 134 V HN 0.019 nan 8.190 nan 0.000 0.462 135 Y N 0.867 120.849 120.300 -0.530 0.000 2.114 135 Y HA -0.067 4.482 4.550 -0.000 0.000 0.284 135 Y C 0.198 175.739 175.900 -0.598 0.000 1.143 135 Y CA 1.516 59.332 58.100 -0.474 0.000 1.135 135 Y CB -2.438 35.806 38.460 -0.359 0.000 0.980 135 Y HN 0.384 nan 8.280 nan 0.000 0.499 136 P HA -0.125 nan 4.420 nan 0.000 0.218 136 P C 1.476 178.573 177.300 -0.339 0.000 1.149 136 P CA 1.551 64.190 63.100 -0.767 0.000 0.817 136 P CB -0.101 30.948 31.700 -1.085 0.000 0.785 137 I N -0.402 119.965 120.570 -0.340 0.000 2.179 137 I HA -0.236 3.933 4.170 -0.000 0.000 0.242 137 I C 2.365 178.423 176.117 -0.098 0.000 1.088 137 I CA 1.562 62.742 61.300 -0.200 0.000 1.357 137 I CB -0.780 37.091 38.000 -0.216 0.000 1.051 137 I HN -0.081 nan 8.210 nan 0.000 0.409 138 A N 0.608 123.355 122.820 -0.121 0.000 1.930 138 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 138 A C 2.517 180.160 177.584 0.099 0.000 1.175 138 A CA 1.655 53.733 52.037 0.068 0.000 0.627 138 A CB -0.764 18.306 19.000 0.117 0.000 0.815 138 A HN 0.428 nan 8.150 nan 0.000 0.443 139 A N 0.388 123.254 122.820 0.076 0.000 1.933 139 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 139 A C 2.399 180.044 177.584 0.101 0.000 1.175 139 A CA 2.133 54.249 52.037 0.131 0.000 0.628 139 A CB -0.896 18.228 19.000 0.206 0.000 0.814 139 A HN 1.053 nan 8.150 nan 0.000 0.444 140 S N -0.757 114.979 115.700 0.059 0.000 2.555 140 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 140 S C 1.560 176.194 174.600 0.057 0.000 0.978 140 S CA 0.789 59.020 58.200 0.051 0.000 0.934 140 S CB -0.298 62.914 63.200 0.020 0.000 0.766 140 S HN 0.609 nan 8.310 nan 0.000 0.533 141 R N 0.774 121.317 120.500 0.072 0.000 2.312 141 R HA 0.400 4.740 4.340 -0.000 0.000 0.205 141 R C 1.343 177.686 176.300 0.072 0.000 0.904 141 R CA 0.382 56.526 56.100 0.074 0.000 1.052 141 R CB 0.122 30.478 30.300 0.093 0.000 1.014 141 R HN 0.544 nan 8.270 nan 0.000 0.503 142 G N 1.360 110.207 108.800 0.078 0.000 2.587 142 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 142 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 142 G C -2.529 172.421 174.900 0.082 0.000 1.327 142 G CA -1.170 43.974 45.100 0.073 0.000 0.898 142 G HN 0.029 nan 8.290 nan 0.000 0.551 143 P HA 0.465 nan 4.420 nan 0.000 0.269 143 P C 0.353 177.700 177.300 0.078 0.000 1.209 143 P CA -0.321 62.825 63.100 0.076 0.000 0.776 143 P CB 0.335 32.072 31.700 0.063 0.000 0.876 144 L N 4.259 125.535 121.223 0.088 0.000 2.439 144 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 144 L C -1.454 175.455 176.870 0.064 0.000 1.179 144 L CA -1.737 53.155 54.840 0.086 0.000 0.828 144 L CB -0.280 41.841 42.059 0.104 0.000 1.106 144 L HN 0.334 nan 8.230 nan 0.000 0.467 145 P HA 0.083 nan 4.420 nan 0.000 0.274 145 P C -0.990 176.334 177.300 0.040 0.000 1.256 145 P CA -0.665 62.457 63.100 0.038 0.000 0.795 145 P CB 0.661 32.376 31.700 0.025 0.000 1.038 146 K N -0.348 120.072 120.400 0.033 0.000 2.401 146 K HA 0.320 4.640 4.320 -0.000 0.000 0.278 146 K C 1.105 177.724 176.600 0.032 0.000 1.018 146 K CA 0.918 57.226 56.287 0.034 0.000 0.981 146 K CB -0.484 32.033 32.500 0.028 0.000 0.933 146 K HN 0.780 nan 8.250 nan 0.000 0.477 147 G N 2.206 111.029 108.800 0.038 0.000 2.234 147 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.235 147 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.235 147 G C 0.592 175.518 174.900 0.043 0.000 0.997 147 G CA -0.100 45.023 45.100 0.039 0.000 0.623 147 G HN 1.429 nan 8.290 nan 0.000 0.514 148 G N -0.847 107.980 108.800 0.045 0.000 2.642 148 G HA2 0.074 4.034 3.960 -0.000 0.000 0.231 148 G HA3 0.074 4.034 3.960 -0.000 0.000 0.231 148 G C -0.251 174.660 174.900 0.018 0.000 1.338 148 G CA -0.033 45.099 45.100 0.053 0.000 0.883 148 G HN 1.323 nan 8.290 nan 0.000 0.570 149 L N 0.277 121.510 121.223 0.016 0.000 2.354 149 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 149 L C 0.176 176.959 176.870 -0.145 0.000 1.005 149 L CA -1.156 53.626 54.840 -0.098 0.000 0.819 149 L CB 2.056 44.074 42.059 -0.069 0.000 1.311 149 L HN 0.548 nan 8.230 nan 0.000 0.423 150 R N 2.178 122.498 120.500 -0.300 0.000 2.599 150 R HA 0.639 4.979 4.340 -0.000 0.000 0.295 150 R C -1.464 174.623 176.300 -0.355 0.000 0.963 150 R CA -0.577 55.415 56.100 -0.180 0.000 0.883 150 R CB 1.897 32.191 30.300 -0.011 0.000 1.171 150 R HN 0.318 nan 8.270 nan 0.000 0.450 151 F N 0.152 120.139 119.950 0.062 0.000 2.563 151 F HA 0.254 4.780 4.527 -0.000 0.000 0.316 151 F C 0.280 176.164 175.800 0.140 0.000 1.076 151 F CA -0.899 57.134 58.000 0.056 0.000 0.921 151 F CB 2.030 41.015 39.000 -0.024 0.000 1.209 151 F HN 0.281 nan 8.300 nan 0.000 0.462 152 D N 2.743 123.314 120.400 0.285 0.000 2.414 152 D HA 0.467 5.107 4.640 -0.000 0.000 0.232 152 D C -1.270 175.002 176.300 -0.047 0.000 1.070 152 D CA -0.264 53.821 54.000 0.141 0.000 0.839 152 D CB 1.375 42.300 40.800 0.209 0.000 1.079 152 D HN 0.390 nan 8.370 nan 0.000 0.521 153 V N 0.798 120.633 119.914 -0.131 0.000 2.864 153 V HA 1.046 5.166 4.120 -0.000 0.000 0.314 153 V C -0.723 175.258 176.094 -0.188 0.000 1.073 153 V CA -0.871 61.292 62.300 -0.228 0.000 0.956 153 V CB 1.297 33.041 31.823 -0.130 0.000 1.023 153 V HN 0.729 nan 8.190 nan 0.000 0.435 154 A N 2.052 124.749 122.820 -0.204 0.000 2.549 154 A HA 1.089 5.409 4.320 -0.000 0.000 0.297 154 A C -0.429 177.138 177.584 -0.029 0.000 1.061 154 A CA -0.194 51.782 52.037 -0.101 0.000 0.690 154 A CB 1.684 20.615 19.000 -0.115 0.000 1.287 154 A HN 2.705 nan 8.150 nan 0.000 0.402 155 A N 1.054 123.879 122.820 0.009 0.000 2.608 155 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 155 A C -1.812 175.749 177.584 -0.038 0.000 1.066 155 A CA -0.604 51.449 52.037 0.026 0.000 0.676 155 A CB 0.998 20.050 19.000 0.087 0.000 1.277 155 A HN 0.697 nan 8.150 nan 0.000 0.413 156 D N 1.045 121.416 120.400 -0.048 0.000 2.325 156 D HA 0.487 5.127 4.640 -0.000 0.000 0.251 156 D C -0.250 175.950 176.300 -0.167 0.000 1.196 156 D CA 0.524 54.467 54.000 -0.094 0.000 0.866 156 D CB 0.499 41.276 40.800 -0.038 0.000 1.101 156 D HN 0.598 nan 8.370 nan 0.000 0.476 157 C N 2.594 121.663 119.300 -0.384 0.000 2.349 157 C HA 0.630 5.090 4.460 -0.000 0.000 0.361 157 C C -0.213 174.491 174.990 -0.477 0.000 1.189 157 C CA -0.847 57.880 59.018 -0.485 0.000 2.155 157 C CB 0.255 27.589 27.740 -0.677 0.000 2.336 157 C HN 0.572 nan 8.230 nan 0.000 0.540 158 F N 1.327 121.060 119.950 -0.363 0.000 2.547 158 F HA 0.645 5.172 4.527 -0.000 0.000 0.316 158 F C -0.164 175.630 175.800 -0.010 0.000 1.121 158 F CA -0.506 57.395 58.000 -0.167 0.000 0.911 158 F CB 0.792 39.724 39.000 -0.114 0.000 1.179 158 F HN 0.526 nan 8.300 nan 0.000 0.443 159 R N 3.653 123.778 120.500 -0.624 0.000 2.514 159 R HA 0.306 4.646 4.340 -0.000 0.000 0.296 159 R C -0.951 174.953 176.300 -0.661 0.000 1.012 159 R CA -1.249 54.643 56.100 -0.347 0.000 0.897 159 R CB 1.917 32.230 30.300 0.020 0.000 1.184 159 R HN 0.477 nan 8.270 nan 0.000 0.440 160 R N 2.855 123.141 120.500 -0.357 0.000 3.688 160 R HA -0.002 4.338 4.340 -0.000 0.000 0.194 160 R C -0.639 175.594 176.300 -0.112 0.000 1.677 160 R CA 0.214 56.206 56.100 -0.180 0.000 1.351 160 R CB -0.153 30.219 30.300 0.120 0.000 1.338 160 R HN 0.586 nan 8.270 nan 0.000 0.731 161 E N 1.778 121.879 120.200 -0.165 0.000 3.108 161 E HA 0.310 4.660 4.350 -0.000 0.000 0.228 161 E C -2.584 173.953 176.600 -0.105 0.000 1.176 161 E CA -2.268 54.073 56.400 -0.098 0.000 0.881 161 E CB 0.934 30.584 29.700 -0.082 0.000 1.354 161 E HN 0.168 nan 8.360 nan 0.000 0.400 162 P HA 0.041 nan 4.420 nan 0.000 0.267 162 P C -0.557 176.691 177.300 -0.088 0.000 1.205 162 P CA 0.172 63.223 63.100 -0.081 0.000 0.765 162 P CB 1.233 32.904 31.700 -0.048 0.000 0.828 163 S N 1.826 117.465 115.700 -0.103 0.000 2.565 163 S HA 0.344 4.814 4.470 -0.000 0.000 0.269 163 S C 0.155 174.690 174.600 -0.109 0.000 1.153 163 S CA -0.769 57.344 58.200 -0.144 0.000 0.835 163 S CB 1.240 64.349 63.200 -0.153 0.000 1.122 163 S HN 0.261 nan 8.310 nan 0.000 0.462 164 K N 0.618 120.912 120.400 -0.177 0.000 2.393 164 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 164 K C -0.239 176.378 176.600 0.028 0.000 1.026 164 K CA 0.102 56.361 56.287 -0.046 0.000 1.064 164 K CB -0.060 32.412 32.500 -0.047 0.000 0.833 164 K HN 0.620 nan 8.250 nan 0.000 0.521 165 H N 0.588 119.674 119.070 0.028 0.000 2.722 165 H HA 0.056 4.612 4.556 -0.000 0.000 0.328 165 H C 1.120 176.462 175.328 0.023 0.000 1.067 165 H CA -0.495 55.561 56.048 0.013 0.000 1.447 165 H CB 0.987 30.747 29.762 -0.003 0.000 1.469 165 H HN -0.033 nan 8.280 nan 0.000 0.544 166 L N 1.938 123.248 121.223 0.144 0.000 2.362 166 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 166 L C 1.318 178.257 176.870 0.114 0.000 1.134 166 L CA 0.837 55.735 54.840 0.097 0.000 0.807 166 L CB -0.212 41.918 42.059 0.119 0.000 0.927 166 L HN 0.774 nan 8.230 nan 0.000 0.447 167 D N -0.778 119.675 120.400 0.089 0.000 2.363 167 D HA -0.029 4.611 4.640 -0.000 0.000 0.214 167 D C 0.773 177.067 176.300 -0.009 0.000 1.093 167 D CA -0.140 53.888 54.000 0.045 0.000 0.837 167 D CB 0.189 40.996 40.800 0.011 0.000 0.948 167 D HN 0.032 nan 8.370 nan 0.000 0.507 168 R N 0.769 121.275 120.500 0.011 0.000 2.513 168 R HA 0.416 4.756 4.340 -0.000 0.000 0.283 168 R C -1.275 174.978 176.300 -0.078 0.000 1.535 168 R CA -0.345 55.721 56.100 -0.057 0.000 1.315 168 R CB 0.025 30.327 30.300 0.004 0.000 1.163 168 R HN -0.021 nan 8.270 nan 0.000 0.573 169 L N 2.468 123.613 121.223 -0.131 0.000 2.358 169 L HA 0.448 4.788 4.340 -0.000 0.000 0.268 169 L C 1.113 177.935 176.870 -0.080 0.000 1.032 169 L CA -0.762 54.022 54.840 -0.094 0.000 0.805 169 L CB 1.937 43.999 42.059 0.005 0.000 1.253 169 L HN 0.564 nan 8.230 nan 0.000 0.452 170 Q N -0.280 119.451 119.800 -0.114 0.000 2.297 170 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 170 Q C 0.304 176.217 176.000 -0.145 0.000 0.931 170 Q CA 0.452 56.102 55.803 -0.255 0.000 0.885 170 Q CB 0.759 29.313 28.738 -0.307 0.000 0.991 170 Q HN 0.563 nan 8.270 nan 0.000 0.498 171 S N 0.288 116.030 115.700 0.070 0.000 2.552 171 S HA 0.584 5.054 4.470 -0.000 0.000 0.314 171 S C -1.112 173.594 174.600 0.176 0.000 1.099 171 S CA -0.830 57.432 58.200 0.103 0.000 1.070 171 S CB 0.253 63.528 63.200 0.125 0.000 0.998 171 S HN 0.234 nan 8.310 nan 0.000 0.474 172 F N 1.535 121.503 119.950 0.029 0.000 2.668 172 F HA 0.782 5.309 4.527 -0.000 0.000 0.309 172 F C -0.897 174.945 175.800 0.071 0.000 1.117 172 F CA -1.450 56.586 58.000 0.059 0.000 0.951 172 F CB 0.845 39.867 39.000 0.036 0.000 1.323 172 F HN 0.277 nan 8.300 nan 0.000 0.451 173 R N 1.963 122.577 120.500 0.190 0.000 2.297 173 R HA 0.601 4.941 4.340 -0.000 0.000 0.308 173 R C -0.840 175.552 176.300 0.153 0.000 1.029 173 R CA -0.485 55.670 56.100 0.091 0.000 0.929 173 R CB 1.326 31.692 30.300 0.110 0.000 1.046 173 R HN 0.919 nan 8.270 nan 0.000 0.461 174 M N 2.149 121.785 119.600 0.060 0.000 2.383 174 M HA 0.522 5.002 4.480 -0.000 0.000 0.325 174 M C -1.001 175.323 176.300 0.040 0.000 1.092 174 M CA -0.995 54.363 55.300 0.097 0.000 0.961 174 M CB 1.580 34.225 32.600 0.075 0.000 1.672 174 M HN 0.400 nan 8.290 nan 0.000 0.438 175 R N 2.992 123.524 120.500 0.054 0.000 2.561 175 R HA 0.538 4.878 4.340 -0.000 0.000 0.297 175 R C -1.818 174.495 176.300 0.022 0.000 0.969 175 R CA -0.215 55.873 56.100 -0.019 0.000 0.879 175 R CB 1.603 31.852 30.300 -0.085 0.000 1.178 175 R HN 0.744 nan 8.270 nan 0.000 0.445 176 E N 3.198 123.333 120.200 -0.108 0.000 2.367 176 E HA 0.294 4.644 4.350 -0.000 0.000 0.273 176 E C -1.337 175.133 176.600 -0.217 0.000 0.903 176 E CA -0.938 55.399 56.400 -0.104 0.000 0.764 176 E CB 2.056 31.733 29.700 -0.038 0.000 1.252 176 E HN 0.390 nan 8.360 nan 0.000 0.446 177 Y N 0.384 120.710 120.300 0.044 0.000 2.331 177 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 177 Y C -0.249 175.805 175.900 0.256 0.000 0.992 177 Y CA -0.777 57.384 58.100 0.103 0.000 1.121 177 Y CB 1.532 39.937 38.460 -0.093 0.000 1.184 177 Y HN 0.187 nan 8.280 nan 0.000 0.469 178 V N 3.166 123.268 119.914 0.315 0.000 2.495 178 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 178 V C -0.553 175.447 176.094 -0.157 0.000 1.031 178 V CA -0.998 61.378 62.300 0.127 0.000 0.871 178 V CB 1.782 33.683 31.823 0.130 0.000 0.988 178 V HN 0.916 nan 8.190 nan 0.000 0.432 179 C N 6.986 125.998 119.300 -0.480 0.000 2.379 179 C HA 0.770 5.230 4.460 -0.000 0.000 0.323 179 C C -0.434 174.541 174.990 -0.025 0.000 1.262 179 C CA -0.421 58.287 59.018 -0.517 0.000 1.581 179 C CB -0.491 26.570 27.740 -1.132 0.000 2.221 179 C HN 0.826 nan 8.230 nan 0.000 0.497 180 I N 6.437 127.065 120.570 0.096 0.000 2.447 180 I HA 0.721 4.891 4.170 -0.000 0.000 0.287 180 I C 0.586 176.803 176.117 0.167 0.000 1.023 180 I CA 0.243 61.674 61.300 0.218 0.000 1.083 180 I CB 1.514 39.703 38.000 0.315 0.000 1.245 180 I HN 0.956 nan 8.210 nan 0.000 0.434 181 G N 3.544 112.459 108.800 0.192 0.000 2.435 181 G HA2 0.285 4.245 3.960 -0.000 0.000 0.228 181 G HA3 0.285 4.245 3.960 -0.000 0.000 0.228 181 G C -0.607 174.402 174.900 0.182 0.000 1.198 181 G CA -0.111 45.084 45.100 0.158 0.000 0.948 181 G HN 0.526 nan 8.290 nan 0.000 0.487 182 T N -0.436 114.191 114.554 0.122 0.000 2.828 182 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 182 T C -1.471 173.261 174.700 0.053 0.000 1.019 182 T CA -0.556 61.588 62.100 0.073 0.000 1.031 182 T CB 1.658 70.548 68.868 0.037 0.000 1.001 182 T HN 0.147 nan 8.240 nan 0.000 0.531 183 P HA -0.069 nan 4.420 nan 0.000 0.218 183 P C 0.934 178.233 177.300 -0.001 0.000 1.146 183 P CA 0.921 63.966 63.100 -0.091 0.000 0.813 183 P CB 0.033 31.565 31.700 -0.280 0.000 0.778 184 D N -0.774 119.626 120.400 0.000 0.000 2.103 184 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 184 D C 1.576 177.900 176.300 0.040 0.000 0.978 184 D CA 1.055 55.063 54.000 0.014 0.000 0.829 184 D CB -0.711 40.098 40.800 0.016 0.000 0.981 184 D HN 0.129 nan 8.370 nan 0.000 0.464 185 D N 0.410 120.848 120.400 0.063 0.000 2.116 185 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 185 D C 2.306 178.683 176.300 0.129 0.000 0.998 185 D CA 0.646 54.700 54.000 0.091 0.000 0.836 185 D CB -0.294 40.558 40.800 0.086 0.000 0.951 185 D HN 0.089 nan 8.370 nan 0.000 0.449 186 V N 0.849 120.834 119.914 0.118 0.000 2.307 186 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 186 V C 2.579 178.725 176.094 0.086 0.000 1.045 186 V CA 1.639 64.020 62.300 0.136 0.000 1.024 186 V CB -0.583 31.366 31.823 0.210 0.000 0.651 186 V HN 0.120 nan 8.190 nan 0.000 0.449 187 S N -0.170 115.488 115.700 -0.071 0.000 2.368 187 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 187 S C 1.834 176.446 174.600 0.019 0.000 1.030 187 S CA 1.771 59.906 58.200 -0.108 0.000 0.999 187 S CB -0.418 62.699 63.200 -0.138 0.000 0.844 187 S HN 0.751 nan 8.310 nan 0.000 0.459 188 D N 0.757 121.194 120.400 0.061 0.000 2.084 188 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 188 D C 1.712 178.090 176.300 0.131 0.000 0.990 188 D CA 1.096 55.137 54.000 0.069 0.000 0.826 188 D CB -0.339 40.502 40.800 0.069 0.000 0.971 188 D HN 0.332 nan 8.370 nan 0.000 0.453 189 F N 1.202 121.198 119.950 0.075 0.000 2.065 189 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 189 F C 2.468 178.417 175.800 0.248 0.000 1.112 189 F CA 1.984 60.093 58.000 0.183 0.000 1.212 189 F CB -0.313 38.817 39.000 0.218 0.000 0.975 189 F HN -0.140 nan 8.300 nan 0.000 0.476 190 R N 0.324 121.004 120.500 0.300 0.000 2.081 190 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 190 R C 2.451 178.763 176.300 0.020 0.000 1.131 190 R CA 1.727 57.939 56.100 0.186 0.000 0.960 190 R CB -0.568 29.862 30.300 0.216 0.000 0.856 190 R HN 0.454 nan 8.270 nan 0.000 0.436 191 E N 0.615 120.796 120.200 -0.032 0.000 2.047 191 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 191 E C 2.022 178.524 176.600 -0.164 0.000 0.987 191 E CA 1.105 57.434 56.400 -0.119 0.000 0.799 191 E CB -0.039 29.607 29.700 -0.090 0.000 0.752 191 E HN 0.241 nan 8.360 nan 0.000 0.449 192 R N -0.590 119.809 120.500 -0.168 0.000 2.112 192 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 192 R C 2.211 178.252 176.300 -0.433 0.000 1.137 192 R CA 2.436 58.358 56.100 -0.297 0.000 0.944 192 R CB -0.422 29.685 30.300 -0.321 0.000 0.857 192 R HN 0.275 nan 8.270 nan 0.000 0.435 193 W N -0.290 120.854 121.300 -0.259 0.000 2.436 193 W HA -0.034 4.626 4.660 -0.000 0.000 0.284 193 W C 2.128 178.549 176.519 -0.162 0.000 1.225 193 W CA 0.699 57.929 57.345 -0.191 0.000 1.271 193 W CB -0.029 29.266 29.460 -0.275 0.000 1.114 193 W HN 0.111 nan 8.180 nan 0.000 0.559 194 M N -0.765 118.719 119.600 -0.194 0.000 2.296 194 M HA -0.168 4.312 4.480 -0.000 0.000 0.265 194 M C 1.686 177.767 176.300 -0.364 0.000 1.064 194 M CA 1.016 55.952 55.300 -0.606 0.000 1.109 194 M CB -0.482 31.673 32.600 -0.742 0.000 1.396 194 M HN -0.153 nan 8.290 nan 0.000 0.430 195 V N -0.308 119.454 119.914 -0.253 0.000 2.273 195 V HA -0.191 3.929 4.120 -0.000 0.000 0.242 195 V C 2.297 178.295 176.094 -0.160 0.000 1.035 195 V CA 1.640 63.824 62.300 -0.194 0.000 1.013 195 V CB -0.631 31.079 31.823 -0.188 0.000 0.652 195 V HN 0.410 nan 8.190 nan 0.000 0.452 196 R N 0.094 120.461 120.500 -0.221 0.000 2.091 196 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 196 R C 2.297 178.570 176.300 -0.046 0.000 1.136 196 R CA 1.739 57.700 56.100 -0.232 0.000 0.959 196 R CB -0.495 29.433 30.300 -0.621 0.000 0.856 196 R HN 0.514 nan 8.270 nan 0.000 0.437 197 A N 0.470 123.381 122.820 0.152 0.000 1.933 197 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 197 A C 2.004 179.581 177.584 -0.011 0.000 1.175 197 A CA 1.397 53.584 52.037 0.250 0.000 0.628 197 A CB -0.390 18.898 19.000 0.480 0.000 0.814 197 A HN 0.469 nan 8.150 nan 0.000 0.444 198 Q N -0.775 118.962 119.800 -0.106 0.000 2.119 198 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 198 Q C 2.416 178.387 176.000 -0.049 0.000 0.972 198 Q CA 1.186 56.875 55.803 -0.189 0.000 0.847 198 Q CB -0.353 28.400 28.738 0.026 0.000 0.903 198 Q HN 0.686 nan 8.270 nan 0.000 0.433 199 A N 0.886 123.693 122.820 -0.022 0.000 1.933 199 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 199 A C 2.016 179.598 177.584 -0.004 0.000 1.175 199 A CA 1.084 53.124 52.037 0.006 0.000 0.628 199 A CB -0.561 18.429 19.000 -0.016 0.000 0.814 199 A HN 0.287 nan 8.150 nan 0.000 0.444 200 I N -0.307 120.229 120.570 -0.056 0.000 2.142 200 I HA -0.268 3.901 4.170 -0.000 0.000 0.240 200 I C 2.994 179.094 176.117 -0.029 0.000 1.078 200 I CA 1.119 62.384 61.300 -0.059 0.000 1.343 200 I CB -0.379 37.564 38.000 -0.096 0.000 1.046 200 I HN 0.344 nan 8.210 nan 0.000 0.405 201 A N 0.506 123.263 122.820 -0.105 0.000 1.933 201 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 201 A C 2.437 180.064 177.584 0.071 0.000 1.175 201 A CA 1.674 53.630 52.037 -0.135 0.000 0.628 201 A CB -0.649 18.005 19.000 -0.576 0.000 0.814 201 A HN 0.323 nan 8.150 nan 0.000 0.444 202 R N -0.452 120.146 120.500 0.164 0.000 2.073 202 R HA -0.151 4.188 4.340 -0.000 0.000 0.234 202 R C 1.339 177.714 176.300 0.126 0.000 1.134 202 R CA 1.756 58.005 56.100 0.248 0.000 0.952 202 R CB -0.296 30.142 30.300 0.229 0.000 0.850 202 R HN 0.440 nan 8.270 nan 0.000 0.433 203 D N 0.429 120.877 120.400 0.080 0.000 2.219 203 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 203 D C 1.622 177.948 176.300 0.043 0.000 0.970 203 D CA 0.875 54.908 54.000 0.056 0.000 0.851 203 D CB 0.023 40.856 40.800 0.055 0.000 0.943 203 D HN 0.286 nan 8.370 nan 0.000 0.488 204 L N -0.454 120.799 121.223 0.050 0.000 2.599 204 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 204 L C 1.367 178.301 176.870 0.106 0.000 1.141 204 L CA 0.320 55.186 54.840 0.043 0.000 0.877 204 L CB -0.172 41.907 42.059 0.035 0.000 1.009 204 L HN 0.094 nan 8.230 nan 0.000 0.447 205 G N 0.651 109.522 108.800 0.117 0.000 2.176 205 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 205 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 205 G C 0.098 175.062 174.900 0.107 0.000 1.024 205 G CA -0.065 45.130 45.100 0.160 0.000 0.755 205 G HN 0.245 nan 8.290 nan 0.000 0.507 206 L N 0.326 121.622 121.223 0.122 0.000 2.357 206 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 206 L C 0.763 177.766 176.870 0.222 0.000 1.080 206 L CA -0.600 54.309 54.840 0.115 0.000 0.803 206 L CB 1.433 43.569 42.059 0.128 0.000 1.174 206 L HN 0.092 nan 8.230 nan 0.000 0.443 207 T N 2.948 117.583 114.554 0.135 0.000 2.799 207 T HA 0.634 4.984 4.350 -0.000 0.000 0.286 207 T C -0.585 174.213 174.700 0.163 0.000 0.973 207 T CA -0.186 61.946 62.100 0.054 0.000 1.035 207 T CB 0.479 69.341 68.868 -0.010 0.000 0.932 207 T HN 0.415 nan 8.240 nan 0.000 0.469 208 F N 0.654 120.610 119.950 0.009 0.000 2.779 208 F HA 0.820 5.347 4.527 -0.000 0.000 0.316 208 F C -1.032 174.777 175.800 0.016 0.000 1.164 208 F CA -1.687 56.325 58.000 0.020 0.000 0.924 208 F CB 1.476 40.497 39.000 0.035 0.000 1.348 208 F HN 0.563 nan 8.300 nan 0.000 0.467 209 R N 0.607 121.231 120.500 0.208 0.000 2.740 209 R HA 0.847 5.187 4.340 -0.000 0.000 0.273 209 R C -2.438 174.022 176.300 0.266 0.000 0.998 209 R CA -1.111 55.071 56.100 0.137 0.000 0.900 209 R CB 2.069 32.395 30.300 0.044 0.000 1.223 209 R HN 0.594 nan 8.270 nan 0.000 0.466 210 V N 1.981 122.004 119.914 0.181 0.000 2.398 210 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 210 V C -0.631 175.510 176.094 0.080 0.000 1.026 210 V CA -0.305 62.069 62.300 0.123 0.000 0.868 210 V CB 1.311 33.120 31.823 -0.024 0.000 0.982 210 V HN 0.759 nan 8.190 nan 0.000 0.443 211 D N 1.822 122.316 120.400 0.156 0.000 2.552 211 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 211 D C -0.920 175.509 176.300 0.215 0.000 1.139 211 D CA -0.512 53.571 54.000 0.138 0.000 0.914 211 D CB 1.801 42.693 40.800 0.154 0.000 1.461 211 D HN 0.342 nan 8.370 nan 0.000 0.462 212 Y N 0.252 120.682 120.300 0.217 0.000 2.578 212 Y HA 0.413 4.963 4.550 -0.000 0.000 0.339 212 Y C 0.936 176.822 175.900 -0.025 0.000 1.231 212 Y CA 0.256 58.316 58.100 -0.066 0.000 1.461 212 Y CB 0.552 38.976 38.460 -0.059 0.000 1.323 212 Y HN 0.320 nan 8.280 nan 0.000 0.590 213 A N 1.203 124.057 122.820 0.056 0.000 2.567 213 A HA 0.882 5.202 4.320 -0.000 0.000 0.289 213 A C -0.977 176.649 177.584 0.069 0.000 1.177 213 A CA -0.356 51.729 52.037 0.080 0.000 0.694 213 A CB 1.349 20.404 19.000 0.092 0.000 1.292 213 A HN 0.786 nan 8.150 nan 0.000 0.425 214 S N 0.039 115.792 115.700 0.088 0.000 2.556 214 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 214 S C -1.513 173.135 174.600 0.080 0.000 1.135 214 S CA -0.857 57.420 58.200 0.127 0.000 0.858 214 S CB 1.519 64.823 63.200 0.173 0.000 1.114 214 S HN 0.575 nan 8.310 nan 0.000 0.468 215 D N 2.451 122.866 120.400 0.025 0.000 2.362 215 D HA 0.278 4.918 4.640 -0.000 0.000 0.242 215 D C -2.044 174.201 176.300 -0.092 0.000 1.132 215 D CA -1.048 52.856 54.000 -0.161 0.000 0.907 215 D CB 0.725 41.280 40.800 -0.408 0.000 1.195 215 D HN 0.392 nan 8.370 nan 0.000 0.429 216 P HA 0.138 nan 4.420 nan 0.000 0.220 216 P C -0.396 177.079 177.300 0.292 0.000 1.806 216 P CA -0.411 62.763 63.100 0.124 0.000 0.976 216 P CB -0.790 30.951 31.700 0.068 0.000 1.952 217 F N 1.035 121.158 119.950 0.288 0.000 2.629 217 F HA 0.002 4.529 4.527 -0.000 0.000 0.377 217 F C 1.395 177.256 175.800 0.101 0.000 1.101 217 F CA 0.194 58.219 58.000 0.042 0.000 1.301 217 F CB -0.114 38.818 39.000 -0.113 0.000 1.062 217 F HN 0.121 nan 8.300 nan 0.000 0.583 218 F N 2.525 122.532 119.950 0.095 0.000 2.418 218 F HA 0.508 5.035 4.527 -0.000 0.000 0.341 218 F C 0.842 176.659 175.800 0.029 0.000 1.120 218 F CA 0.340 58.374 58.000 0.058 0.000 1.232 218 F CB 0.266 39.279 39.000 0.023 0.000 1.175 218 F HN 0.763 nan 8.300 nan 0.000 0.569 219 G N 5.020 113.278 108.800 -0.902 0.000 2.692 219 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.248 219 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.248 219 G C 0.398 175.111 174.900 -0.312 0.000 1.340 219 G CA 0.177 44.827 45.100 -0.750 0.000 0.896 219 G HN 1.005 nan 8.290 nan 0.000 0.570 220 R N -0.754 119.604 120.500 -0.235 0.000 2.081 220 R HA 0.136 4.476 4.340 -0.000 0.000 0.235 220 R C 2.650 178.879 176.300 -0.118 0.000 1.131 220 R CA 2.110 58.124 56.100 -0.143 0.000 0.960 220 R CB -1.371 28.860 30.300 -0.114 0.000 0.856 220 R HN 1.118 nan 8.270 nan 0.000 0.436 221 V N 1.299 121.141 119.914 -0.121 0.000 2.515 221 V HA -0.038 4.082 4.120 -0.000 0.000 0.250 221 V C 2.019 178.028 176.094 -0.141 0.000 1.058 221 V CA 2.194 64.421 62.300 -0.121 0.000 1.064 221 V CB -0.815 30.939 31.823 -0.114 0.000 0.675 221 V HN 0.540 nan 8.190 nan 0.000 0.461 222 G N -0.900 107.838 108.800 -0.104 0.000 2.442 222 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.219 222 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.219 222 G C 1.433 176.334 174.900 0.002 0.000 1.141 222 G CA 1.066 46.153 45.100 -0.021 0.000 0.763 222 G HN 0.587 nan 8.290 nan 0.000 0.554 223 Q N -0.028 119.753 119.800 -0.031 0.000 2.124 223 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 223 Q C 2.452 178.427 176.000 -0.043 0.000 0.977 223 Q CA 1.405 57.199 55.803 -0.016 0.000 0.850 223 Q CB -0.308 28.409 28.738 -0.035 0.000 0.901 223 Q HN 0.524 nan 8.270 nan 0.000 0.429 224 M N -0.441 119.106 119.600 -0.088 0.000 2.099 224 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 224 M C 2.036 178.239 176.300 -0.162 0.000 1.067 224 M CA 1.623 56.858 55.300 -0.109 0.000 1.124 224 M CB -0.102 32.428 32.600 -0.116 0.000 1.353 224 M HN 0.091 nan 8.290 nan 0.000 0.410 225 K N 0.324 120.559 120.400 -0.274 0.000 2.057 225 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 225 K C 2.058 178.447 176.600 -0.353 0.000 1.049 225 K CA 1.513 57.490 56.287 -0.518 0.000 0.931 225 K CB -0.282 31.578 32.500 -1.065 0.000 0.714 225 K HN 0.293 nan 8.250 nan 0.000 0.440 226 A N 0.892 123.679 122.820 -0.056 0.000 1.873 226 A HA -0.114 4.205 4.320 -0.000 0.000 0.215 226 A C 2.371 180.002 177.584 0.079 0.000 1.186 226 A CA 1.368 53.523 52.037 0.197 0.000 0.616 226 A CB -0.649 18.505 19.000 0.257 0.000 0.823 226 A HN 0.068 nan 8.150 nan 0.000 0.442 227 V N -0.245 119.676 119.914 0.012 0.000 2.343 227 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 227 V C 2.852 178.929 176.094 -0.028 0.000 1.051 227 V CA 2.353 64.647 62.300 -0.010 0.000 1.036 227 V CB -0.754 31.054 31.823 -0.025 0.000 0.654 227 V HN 0.689 nan 8.190 nan 0.000 0.451 228 S N -1.026 114.641 115.700 -0.055 0.000 2.355 228 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 228 S C 2.112 176.689 174.600 -0.038 0.000 1.031 228 S CA 2.118 60.279 58.200 -0.064 0.000 0.993 228 S CB -0.282 62.855 63.200 -0.105 0.000 0.859 228 S HN 0.669 nan 8.310 nan 0.000 0.453 229 Q N 0.537 120.327 119.800 -0.017 0.000 2.050 229 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 229 Q C 2.257 178.283 176.000 0.044 0.000 0.980 229 Q CA 1.737 57.570 55.803 0.050 0.000 0.840 229 Q CB -0.241 28.612 28.738 0.192 0.000 0.898 229 Q HN 0.596 nan 8.270 nan 0.000 0.424 230 K N -0.347 120.076 120.400 0.039 0.000 2.026 230 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 230 K C 2.217 178.790 176.600 -0.046 0.000 1.048 230 K CA 1.479 57.770 56.287 0.007 0.000 0.929 230 K CB 0.087 32.598 32.500 0.018 0.000 0.713 230 K HN 0.189 nan 8.250 nan 0.000 0.439 231 Q N 0.505 120.274 119.800 -0.052 0.000 2.170 231 Q HA -0.177 4.162 4.340 -0.000 0.000 0.203 231 Q C 1.810 177.791 176.000 -0.032 0.000 0.976 231 Q CA 1.508 57.268 55.803 -0.071 0.000 0.858 231 Q CB 0.004 28.709 28.738 -0.056 0.000 0.907 231 Q HN 0.528 nan 8.270 nan 0.000 0.433 232 Q N 0.080 119.879 119.800 -0.000 0.000 2.472 232 Q HA -0.022 4.318 4.340 -0.000 0.000 0.208 232 Q C -0.200 175.850 176.000 0.083 0.000 0.958 232 Q CA -0.061 55.767 55.803 0.041 0.000 0.932 232 Q CB 0.269 29.027 28.738 0.034 0.000 1.007 232 Q HN 0.327 nan 8.270 nan 0.000 0.508 233 Q N -0.609 119.217 119.800 0.043 0.000 2.475 233 Q HA -0.211 4.129 4.340 -0.000 0.000 0.280 233 Q C 0.347 176.365 176.000 0.030 0.000 1.234 233 Q CA 0.195 56.001 55.803 0.005 0.000 0.873 233 Q CB -1.817 27.044 28.738 0.205 0.000 1.256 233 Q HN 0.456 nan 8.270 nan 0.000 0.475 234 L N -0.671 120.591 121.223 0.065 0.000 2.554 234 L HA 0.134 4.474 4.340 -0.000 0.000 0.226 234 L C 0.876 177.840 176.870 0.157 0.000 1.137 234 L CA 0.818 55.760 54.840 0.169 0.000 0.863 234 L CB 0.144 42.276 42.059 0.121 0.000 0.985 234 L HN 0.102 nan 8.230 nan 0.000 0.451 235 K N 0.139 120.543 120.400 0.006 0.000 2.553 235 K HA 0.438 4.758 4.320 -0.000 0.000 0.250 235 K C -1.697 174.817 176.600 -0.144 0.000 0.953 235 K CA -0.493 55.823 56.287 0.049 0.000 0.800 235 K CB 1.784 34.340 32.500 0.093 0.000 1.243 235 K HN -0.267 nan 8.250 nan 0.000 0.435 236 F N 1.497 121.590 119.950 0.238 0.000 2.561 236 F HA 0.461 4.988 4.527 -0.000 0.000 0.321 236 F C 0.013 176.004 175.800 0.318 0.000 1.065 236 F CA -0.610 57.528 58.000 0.230 0.000 0.934 236 F CB 2.236 41.330 39.000 0.156 0.000 1.215 236 F HN 0.410 nan 8.300 nan 0.000 0.471 237 E N 1.479 121.941 120.200 0.436 0.000 2.288 237 E HA 0.455 4.805 4.350 -0.000 0.000 0.268 237 E C -1.590 175.213 176.600 0.339 0.000 0.885 237 E CA -1.070 55.513 56.400 0.305 0.000 0.767 237 E CB 3.092 32.883 29.700 0.152 0.000 1.220 237 E HN 0.461 nan 8.360 nan 0.000 0.427 238 L N 4.016 125.423 121.223 0.307 0.000 2.255 238 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 238 L C -1.522 175.443 176.870 0.159 0.000 1.046 238 L CA -0.278 54.709 54.840 0.246 0.000 0.816 238 L CB 0.167 42.334 42.059 0.180 0.000 1.197 238 L HN 0.394 nan 8.230 nan 0.000 0.427 239 L N 6.403 127.739 121.223 0.188 0.000 2.307 239 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 239 L C -0.503 176.467 176.870 0.167 0.000 1.023 239 L CA -0.348 54.578 54.840 0.143 0.000 0.810 239 L CB 1.655 43.786 42.059 0.121 0.000 1.231 239 L HN 0.516 nan 8.230 nan 0.000 0.423 240 I N 4.028 124.670 120.570 0.119 0.000 2.436 240 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 240 I C -2.356 173.802 176.117 0.069 0.000 1.010 240 I CA -2.136 59.235 61.300 0.119 0.000 1.098 240 I CB 2.279 40.346 38.000 0.111 0.000 1.266 240 I HN 0.300 nan 8.210 nan 0.000 0.434 241 P HA 0.203 nan 4.420 nan 0.000 0.270 241 P C 0.009 177.327 177.300 0.031 0.000 1.242 241 P CA 0.111 63.235 63.100 0.039 0.000 0.768 241 P CB 0.794 32.520 31.700 0.044 0.000 0.820 242 L N 3.771 124.963 121.223 -0.052 0.000 2.590 242 L HA 0.215 4.555 4.340 -0.000 0.000 0.181 242 L C 2.365 179.099 176.870 -0.227 0.000 1.134 242 L CA 0.230 54.927 54.840 -0.239 0.000 0.850 242 L CB -0.343 41.546 42.059 -0.284 0.000 1.172 242 L HN 0.252 nan 8.230 nan 0.000 0.498 243 R N 0.726 121.136 120.500 -0.150 0.000 2.246 243 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 243 R C 0.177 176.454 176.300 -0.038 0.000 0.984 243 R CA 0.787 56.826 56.100 -0.102 0.000 1.015 243 R CB 0.239 30.446 30.300 -0.155 0.000 0.930 243 R HN 0.395 nan 8.270 nan 0.000 0.475 244 S N -1.283 114.403 115.700 -0.022 0.000 2.633 244 S HA 0.150 4.620 4.470 -0.000 0.000 0.271 244 S C -0.185 174.419 174.600 0.008 0.000 1.112 244 S CA -1.055 57.145 58.200 0.000 0.000 0.828 244 S CB 1.450 64.646 63.200 -0.006 0.000 1.086 244 S HN 0.090 nan 8.310 nan 0.000 0.461 245 E N 0.730 120.939 120.200 0.014 0.000 2.285 245 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 245 E C 1.073 177.683 176.600 0.016 0.000 0.997 245 E CA 1.024 57.434 56.400 0.016 0.000 0.845 245 E CB -0.029 29.678 29.700 0.012 0.000 0.782 245 E HN 0.730 nan 8.360 nan 0.000 0.491 246 E N 1.216 121.424 120.200 0.013 0.000 2.047 246 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 246 E C 1.181 177.791 176.600 0.017 0.000 0.987 246 E CA 0.878 57.287 56.400 0.015 0.000 0.799 246 E CB 0.055 29.762 29.700 0.012 0.000 0.752 246 E HN 0.189 nan 8.360 nan 0.000 0.449 247 Q N 0.887 120.692 119.800 0.008 0.000 2.788 247 Q HA 0.293 4.633 4.340 -0.000 0.000 0.285 247 Q C -2.591 173.409 176.000 -0.000 0.000 1.063 247 Q CA -1.974 53.832 55.803 0.005 0.000 0.958 247 Q CB 0.860 29.596 28.738 -0.002 0.000 1.211 247 Q HN 0.015 nan 8.270 nan 0.000 0.478 248 P HA 0.124 nan 4.420 nan 0.000 0.274 248 P C -0.487 176.821 177.300 0.014 0.000 1.256 248 P CA -0.044 63.068 63.100 0.019 0.000 0.795 248 P CB 0.887 32.614 31.700 0.045 0.000 1.038 249 T N 0.333 114.894 114.554 0.012 0.000 2.767 249 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 249 T C 0.057 174.768 174.700 0.019 0.000 0.973 249 T CA -0.280 61.822 62.100 0.002 0.000 0.996 249 T CB 0.768 69.626 68.868 -0.015 0.000 0.927 249 T HN 0.463 nan 8.240 nan 0.000 0.456 250 A N 1.862 124.686 122.820 0.006 0.000 2.438 250 A HA 0.302 4.621 4.320 -0.000 0.000 0.280 250 A C 1.160 178.733 177.584 -0.018 0.000 1.160 250 A CA -0.569 51.472 52.037 0.007 0.000 0.821 250 A CB -0.596 18.400 19.000 -0.006 0.000 1.101 250 A HN 1.088 nan 8.150 nan 0.000 0.515 251 C N 2.002 121.300 119.300 -0.004 0.000 2.912 251 C HA 0.432 4.891 4.460 -0.000 0.000 0.274 251 C C 0.665 175.624 174.990 -0.051 0.000 1.248 251 C CA 0.060 59.074 59.018 -0.006 0.000 1.694 251 C CB -1.639 26.119 27.740 0.029 0.000 2.024 251 C HN 0.792 nan 8.230 nan 0.000 0.605 252 M N 0.128 119.653 119.600 -0.125 0.000 2.520 252 M HA 0.394 4.874 4.480 -0.000 0.000 0.283 252 M C -0.838 175.201 176.300 -0.435 0.000 1.237 252 M CA 0.112 55.198 55.300 -0.356 0.000 0.885 252 M CB 2.320 34.649 32.600 -0.451 0.000 1.727 252 M HN 0.084 nan 8.290 nan 0.000 0.468 253 S N 0.835 116.130 115.700 -0.675 0.000 2.548 253 S HA 0.865 5.335 4.470 -0.000 0.000 0.286 253 S C -1.429 172.647 174.600 -0.874 0.000 1.098 253 S CA -0.727 57.161 58.200 -0.520 0.000 0.930 253 S CB 1.342 64.429 63.200 -0.188 0.000 1.070 253 S HN 0.508 nan 8.310 nan 0.000 0.480 254 F N 1.937 121.929 119.950 0.069 0.000 2.430 254 F HA 0.473 5.000 4.527 -0.000 0.000 0.362 254 F C 0.077 175.993 175.800 0.194 0.000 1.103 254 F CA -0.817 57.257 58.000 0.123 0.000 1.045 254 F CB 1.244 40.337 39.000 0.155 0.000 1.276 254 F HN 0.500 nan 8.300 nan 0.000 0.444 255 N N 2.318 121.157 118.700 0.231 0.000 2.372 255 N HA 0.180 4.920 4.740 -0.000 0.000 0.291 255 N C -1.679 173.887 175.510 0.093 0.000 1.024 255 N CA -0.553 52.600 53.050 0.172 0.000 0.873 255 N CB 2.372 40.959 38.487 0.167 0.000 1.206 255 N HN 0.444 nan 8.380 nan 0.000 0.486 256 Y N 1.534 121.825 120.300 -0.015 0.000 2.328 256 Y HA 0.270 4.820 4.550 -0.000 0.000 0.333 256 Y C 0.355 176.238 175.900 -0.028 0.000 0.958 256 Y CA -1.013 57.069 58.100 -0.029 0.000 1.167 256 Y CB 0.296 38.840 38.460 0.139 0.000 1.151 256 Y HN 0.573 nan 8.280 nan 0.000 0.470 257 H N 4.740 123.894 119.070 0.140 0.000 2.539 257 H HA 0.304 4.860 4.556 -0.000 0.000 0.269 257 H C 0.873 176.032 175.328 -0.281 0.000 0.980 257 H CA 0.340 56.385 56.048 -0.004 0.000 1.152 257 H CB 0.353 30.252 29.762 0.229 0.000 1.407 257 H HN 0.650 nan 8.280 nan 0.000 0.564 258 R N 0.396 120.496 120.500 -0.667 0.000 3.910 258 R HA -0.219 4.121 4.340 -0.000 0.000 0.415 258 R C 1.028 176.827 176.300 -0.834 0.000 0.241 258 R CA 1.655 57.223 56.100 -0.886 0.000 1.327 258 R CB -0.887 29.074 30.300 -0.566 0.000 1.012 258 R HN 0.477 nan 8.270 nan 0.000 0.557 259 E N 1.877 121.644 120.200 -0.721 0.000 2.465 259 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 259 E C 1.202 177.694 176.600 -0.181 0.000 1.028 259 E CA 0.828 56.990 56.400 -0.397 0.000 0.899 259 E CB -0.148 29.410 29.700 -0.238 0.000 1.032 259 E HN 0.673 nan 8.360 nan 0.000 0.468 260 H N 1.036 119.944 119.070 -0.271 0.000 2.265 260 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 260 H C 0.909 176.019 175.328 -0.363 0.000 1.089 260 H CA 2.857 58.693 56.048 -0.352 0.000 1.244 260 H CB -0.297 29.174 29.762 -0.484 0.000 1.355 260 H HN 0.181 nan 8.280 nan 0.000 0.485 261 F N -0.299 119.530 119.950 -0.201 0.000 2.259 261 F HA 0.091 4.617 4.527 -0.000 0.000 0.298 261 F C 2.817 178.601 175.800 -0.027 0.000 1.088 261 F CA 0.959 58.839 58.000 -0.200 0.000 1.358 261 F CB -0.803 37.862 39.000 -0.558 0.000 1.040 261 F HN 0.328 nan 8.300 nan 0.000 0.505 262 G N -0.604 108.274 108.800 0.129 0.000 2.421 262 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 262 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 262 G C 1.763 176.701 174.900 0.063 0.000 1.171 262 G CA 1.588 46.771 45.100 0.139 0.000 0.775 262 G HN 0.283 nan 8.290 nan 0.000 0.543 263 T N 0.825 115.349 114.554 -0.050 0.000 2.737 263 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 263 T C 2.703 177.294 174.700 -0.182 0.000 1.038 263 T CA 1.779 63.817 62.100 -0.104 0.000 1.144 263 T CB -0.550 68.236 68.868 -0.138 0.000 0.866 263 T HN 0.287 nan 8.240 nan 0.000 0.434 264 T N 0.428 114.781 114.554 -0.335 0.000 2.665 264 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 264 T C 1.311 175.644 174.700 -0.612 0.000 1.035 264 T CA 1.387 63.149 62.100 -0.563 0.000 1.151 264 T CB -0.386 68.018 68.868 -0.773 0.000 0.862 264 T HN 0.589 nan 8.240 nan 0.000 0.438 265 W N 0.550 121.856 121.300 0.010 0.000 3.278 265 W HA 0.460 5.120 4.660 -0.000 0.000 0.308 265 W C 1.446 177.993 176.519 0.046 0.000 1.253 265 W CA -0.166 57.210 57.345 0.052 0.000 1.759 265 W CB -0.025 29.502 29.460 0.111 0.000 1.093 265 W HN 0.369 nan 8.180 nan 0.000 0.648 266 G N 1.864 110.754 108.800 0.149 0.000 2.272 266 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 266 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 266 G C -0.154 174.840 174.900 0.156 0.000 1.067 266 G CA -0.329 44.842 45.100 0.118 0.000 0.902 266 G HN 0.250 nan 8.290 nan 0.000 0.500 267 I N 0.673 121.356 120.570 0.190 0.000 2.352 267 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 267 I C 0.855 177.063 176.117 0.152 0.000 1.036 267 I CA -0.402 61.010 61.300 0.188 0.000 1.336 267 I CB 0.968 39.108 38.000 0.234 0.000 1.407 267 I HN 0.422 nan 8.210 nan 0.000 0.497 268 Q N 4.698 124.577 119.800 0.131 0.000 2.293 268 Q HA 0.407 4.747 4.340 -0.000 0.000 0.261 268 Q C -1.168 174.901 176.000 0.116 0.000 0.960 268 Q CA -1.084 54.787 55.803 0.114 0.000 0.882 268 Q CB 2.019 30.810 28.738 0.089 0.000 1.275 268 Q HN 0.630 nan 8.270 nan 0.000 0.445 269 D N 2.350 122.822 120.400 0.119 0.000 2.411 269 D HA 0.240 4.880 4.640 -0.000 0.000 0.251 269 D C 0.902 177.252 176.300 0.083 0.000 1.201 269 D CA -0.103 53.964 54.000 0.111 0.000 0.996 269 D CB 0.574 41.450 40.800 0.126 0.000 1.101 269 D HN 0.568 nan 8.370 nan 0.000 0.504 270 A N 0.652 123.515 122.820 0.071 0.000 1.903 270 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 270 A C 1.603 179.216 177.584 0.049 0.000 1.191 270 A CA 1.610 53.680 52.037 0.055 0.000 0.638 270 A CB -0.937 18.092 19.000 0.048 0.000 0.823 270 A HN 0.641 nan 8.150 nan 0.000 0.451 271 N N -0.193 118.537 118.700 0.049 0.000 2.471 271 N HA 0.136 4.876 4.740 -0.000 0.000 0.205 271 N C 1.257 176.796 175.510 0.047 0.000 1.251 271 N CA 1.038 54.114 53.050 0.043 0.000 0.843 271 N CB -0.162 38.347 38.487 0.037 0.000 1.044 271 N HN 0.711 nan 8.380 nan 0.000 0.461 272 G N 0.105 108.937 108.800 0.053 0.000 2.322 272 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 272 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 272 G C 0.355 175.293 174.900 0.064 0.000 0.992 272 G CA 0.465 45.598 45.100 0.055 0.000 0.624 272 G HN 0.332 nan 8.290 nan 0.000 0.543 273 E N 1.426 121.668 120.200 0.070 0.000 2.409 273 E HA 0.282 4.632 4.350 -0.000 0.000 0.257 273 E C -2.202 174.464 176.600 0.109 0.000 1.150 273 E CA -1.651 54.799 56.400 0.083 0.000 0.942 273 E CB 0.084 29.836 29.700 0.085 0.000 0.979 273 E HN 0.163 nan 8.360 nan 0.000 0.447 274 P HA 0.018 nan 4.420 nan 0.000 0.266 274 P C -0.843 176.579 177.300 0.203 0.000 1.215 274 P CA 0.194 63.370 63.100 0.127 0.000 0.763 274 P CB 0.335 32.087 31.700 0.086 0.000 0.806 275 A N 4.381 127.322 122.820 0.201 0.000 2.555 275 A HA 0.020 4.340 4.320 -0.000 0.000 0.233 275 A C 0.207 177.981 177.584 0.317 0.000 1.060 275 A CA 0.367 52.557 52.037 0.256 0.000 0.759 275 A CB -0.388 18.749 19.000 0.228 0.000 0.995 275 A HN 0.579 nan 8.150 nan 0.000 0.506 276 H N -0.021 119.166 119.070 0.195 0.000 2.483 276 H HA 0.555 5.111 4.556 -0.000 0.000 0.338 276 H C 0.221 175.727 175.328 0.297 0.000 1.152 276 H CA 0.546 56.744 56.048 0.249 0.000 1.264 276 H CB 1.670 31.623 29.762 0.319 0.000 1.510 276 H HN 0.859 nan 8.280 nan 0.000 0.530 277 T N -0.104 114.693 114.554 0.405 0.000 2.903 277 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 277 T C -0.128 174.816 174.700 0.407 0.000 1.093 277 T CA -0.929 61.434 62.100 0.438 0.000 1.002 277 T CB 2.260 71.434 68.868 0.510 0.000 1.127 277 T HN 0.732 nan 8.240 nan 0.000 0.488 278 G N -0.442 108.524 108.800 0.276 0.000 2.692 278 G HA2 0.683 4.642 3.960 -0.000 0.000 0.291 278 G HA3 0.683 4.642 3.960 -0.000 0.000 0.291 278 G C -0.801 174.231 174.900 0.219 0.000 1.423 278 G CA -0.445 44.719 45.100 0.107 0.000 0.843 278 G HN 1.691 nan 8.290 nan 0.000 0.486 279 C N -1.027 118.424 119.300 0.251 0.000 2.985 279 C HA 0.819 5.279 4.460 -0.000 0.000 0.314 279 C C -0.590 174.536 174.990 0.227 0.000 1.215 279 C CA -1.082 58.136 59.018 0.333 0.000 1.414 279 C CB 1.023 28.936 27.740 0.288 0.000 1.842 279 C HN 1.023 nan 8.230 nan 0.000 0.477 280 V N 2.987 122.973 119.914 0.120 0.000 2.347 280 V HA 0.760 4.880 4.120 -0.000 0.000 0.280 280 V C 0.375 176.192 176.094 -0.462 0.000 1.021 280 V CA 0.439 62.566 62.300 -0.289 0.000 0.847 280 V CB 0.783 32.358 31.823 -0.414 0.000 0.990 280 V HN 1.602 nan 8.190 nan 0.000 0.444 281 A N 7.109 129.586 122.820 -0.572 0.000 2.304 281 A HA 0.847 5.167 4.320 -0.000 0.000 0.323 281 A C -1.011 176.227 177.584 -0.575 0.000 1.195 281 A CA -0.446 51.350 52.037 -0.402 0.000 0.826 281 A CB 0.616 19.500 19.000 -0.193 0.000 1.184 281 A HN 0.789 nan 8.150 nan 0.000 0.496 282 F N 1.631 121.478 119.950 -0.171 0.000 2.388 282 F HA 0.495 5.021 4.527 -0.000 0.000 0.358 282 F C 1.151 176.924 175.800 -0.047 0.000 1.122 282 F CA -0.432 57.492 58.000 -0.126 0.000 1.056 282 F CB 2.091 41.012 39.000 -0.131 0.000 1.155 282 F HN 0.652 nan 8.300 nan 0.000 0.461 283 G N 4.787 113.655 108.800 0.113 0.000 2.519 283 G HA2 0.210 4.170 3.960 -0.000 0.000 0.306 283 G HA3 0.210 4.170 3.960 -0.000 0.000 0.306 283 G C 0.965 175.963 174.900 0.163 0.000 0.965 283 G CA -0.463 44.719 45.100 0.136 0.000 1.291 283 G HN 0.518 nan 8.290 nan 0.000 0.450 284 M N 1.427 121.137 119.600 0.183 0.000 2.108 284 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 284 M C 1.786 178.192 176.300 0.177 0.000 1.066 284 M CA 1.241 56.629 55.300 0.146 0.000 1.107 284 M CB -0.618 32.049 32.600 0.112 0.000 1.356 284 M HN 0.420 nan 8.290 nan 0.000 0.406 285 D N -0.444 120.115 120.400 0.265 0.000 2.149 285 D HA -0.092 4.547 4.640 -0.000 0.000 0.201 285 D C 2.238 178.733 176.300 0.325 0.000 0.972 285 D CA 0.918 55.148 54.000 0.382 0.000 0.835 285 D CB -0.094 40.972 40.800 0.445 0.000 0.966 285 D HN 0.390 nan 8.370 nan 0.000 0.476 286 R N 0.273 120.890 120.500 0.195 0.000 2.092 286 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 286 R C 2.597 178.982 176.300 0.142 0.000 1.119 286 R CA 0.459 56.641 56.100 0.138 0.000 0.970 286 R CB -0.198 30.132 30.300 0.049 0.000 0.864 286 R HN 0.168 nan 8.270 nan 0.000 0.440 287 L N -0.008 121.291 121.223 0.127 0.000 2.046 287 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 287 L C 2.657 179.586 176.870 0.098 0.000 1.077 287 L CA 1.328 56.227 54.840 0.099 0.000 0.747 287 L CB -0.545 41.568 42.059 0.089 0.000 0.896 287 L HN 0.249 nan 8.230 nan 0.000 0.432 288 A N -0.437 122.456 122.820 0.122 0.000 1.877 288 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 288 A C 2.333 180.120 177.584 0.339 0.000 1.186 288 A CA 1.733 53.837 52.037 0.111 0.000 0.620 288 A CB -0.866 18.084 19.000 -0.083 0.000 0.822 288 A HN 0.175 nan 8.150 nan 0.000 0.443 289 V N -0.028 120.150 119.914 0.440 0.000 2.332 289 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 289 V C 3.068 179.345 176.094 0.305 0.000 1.055 289 V CA 1.993 64.564 62.300 0.453 0.000 1.038 289 V CB -1.235 30.816 31.823 0.381 0.000 0.651 289 V HN 0.627 nan 8.190 nan 0.000 0.450 290 A N -0.595 122.339 122.820 0.189 0.000 1.908 290 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 290 A C 2.230 179.845 177.584 0.052 0.000 1.181 290 A CA 2.104 54.213 52.037 0.120 0.000 0.627 290 A CB -0.464 18.581 19.000 0.076 0.000 0.818 290 A HN 0.413 nan 8.150 nan 0.000 0.445 291 M N -1.502 118.093 119.600 -0.008 0.000 2.086 291 M HA -0.077 4.403 4.480 -0.000 0.000 0.261 291 M C 2.009 178.187 176.300 -0.202 0.000 1.067 291 M CA 1.437 56.615 55.300 -0.203 0.000 1.116 291 M CB -1.516 30.935 32.600 -0.248 0.000 1.348 291 M HN 0.450 nan 8.290 nan 0.000 0.407 292 F N -0.906 119.154 119.950 0.184 0.000 2.259 292 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 292 F C 2.629 178.528 175.800 0.165 0.000 1.088 292 F CA 1.535 59.691 58.000 0.260 0.000 1.358 292 F CB -1.067 38.084 39.000 0.251 0.000 1.040 292 F HN 0.317 nan 8.300 nan 0.000 0.505 293 H N -0.458 118.736 119.070 0.206 0.000 2.389 293 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 293 H C 2.063 177.405 175.328 0.023 0.000 1.081 293 H CA 2.249 58.380 56.048 0.138 0.000 1.345 293 H CB -0.276 29.551 29.762 0.109 0.000 1.393 293 H HN 0.053 nan 8.280 nan 0.000 0.520 294 T N -0.957 113.490 114.554 -0.177 0.000 2.732 294 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 294 T C 1.132 175.524 174.700 -0.514 0.000 1.040 294 T CA 1.799 63.623 62.100 -0.460 0.000 1.145 294 T CB -0.222 68.234 68.868 -0.686 0.000 0.866 294 T HN 0.626 nan 8.240 nan 0.000 0.427 295 H N -0.215 118.666 119.070 -0.315 0.000 2.622 295 H HA 0.491 5.047 4.556 -0.000 0.000 0.269 295 H C 1.205 176.524 175.328 -0.016 0.000 0.977 295 H CA -0.007 55.778 56.048 -0.438 0.000 1.179 295 H CB 0.435 29.376 29.762 -1.369 0.000 1.458 295 H HN 0.521 nan 8.280 nan 0.000 0.531 296 G N 0.504 109.468 108.800 0.272 0.000 2.756 296 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.678 296 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.678 296 G C 0.904 176.225 174.900 0.700 0.000 1.349 296 G CA -0.071 45.279 45.100 0.417 0.000 0.847 296 G HN 0.364 nan 8.290 nan 0.000 0.548 297 T N -2.769 112.072 114.554 0.478 0.000 3.129 297 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 297 T C 0.559 175.405 174.700 0.243 0.000 1.117 297 T CA 1.259 63.601 62.100 0.404 0.000 1.034 297 T CB 0.297 69.242 68.868 0.129 0.000 0.968 297 T HN 0.709 nan 8.240 nan 0.000 0.526 298 D N 1.127 121.666 120.400 0.232 0.000 2.467 298 D HA 0.279 4.919 4.640 -0.000 0.000 0.220 298 D C 1.207 177.469 176.300 -0.065 0.000 1.103 298 D CA -0.762 53.284 54.000 0.076 0.000 0.886 298 D CB 0.427 41.288 40.800 0.103 0.000 1.025 298 D HN 0.178 nan 8.370 nan 0.000 0.514 299 L N 2.342 123.352 121.223 -0.356 0.000 2.127 299 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 299 L C 2.341 179.009 176.870 -0.337 0.000 1.089 299 L CA 1.243 55.622 54.840 -0.768 0.000 0.757 299 L CB -0.675 40.973 42.059 -0.685 0.000 0.899 299 L HN 0.390 nan 8.230 nan 0.000 0.434 300 S N 0.178 115.795 115.700 -0.139 0.000 2.442 300 S HA -0.094 4.376 4.470 -0.000 0.000 0.236 300 S C 1.862 176.481 174.600 0.032 0.000 1.007 300 S CA 0.795 58.969 58.200 -0.044 0.000 0.965 300 S CB -0.230 62.956 63.200 -0.023 0.000 0.773 300 S HN 0.373 nan 8.310 nan 0.000 0.504 301 A N -0.389 122.488 122.820 0.095 0.000 2.275 301 A HA 0.351 4.671 4.320 -0.000 0.000 0.212 301 A C 0.150 177.896 177.584 0.269 0.000 1.201 301 A CA -0.622 51.513 52.037 0.164 0.000 0.843 301 A CB -0.391 18.713 19.000 0.173 0.000 0.873 301 A HN 0.537 nan 8.150 nan 0.000 0.492 302 W N 0.978 122.248 121.300 -0.050 0.000 2.158 302 W HA 0.383 5.043 4.660 -0.000 0.000 0.339 302 W C -2.384 174.041 176.519 -0.155 0.000 1.294 302 W CA -2.081 55.184 57.345 -0.135 0.000 1.231 302 W CB -0.360 28.981 29.460 -0.199 0.000 1.143 302 W HN 0.046 nan 8.180 nan 0.000 0.571 303 P HA 0.001 nan 4.420 nan 0.000 0.265 303 P C 0.472 177.734 177.300 -0.063 0.000 1.187 303 P CA 0.585 63.650 63.100 -0.059 0.000 0.766 303 P CB 0.520 32.154 31.700 -0.111 0.000 0.820 304 A N 4.922 127.693 122.820 -0.083 0.000 1.917 304 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 304 A C 1.848 179.333 177.584 -0.164 0.000 1.182 304 A CA 1.789 53.698 52.037 -0.214 0.000 0.633 304 A CB -0.955 17.842 19.000 -0.338 0.000 0.819 304 A HN 0.624 nan 8.150 nan 0.000 0.448 305 K N -0.390 119.957 120.400 -0.088 0.000 2.097 305 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 305 K C 1.835 178.408 176.600 -0.045 0.000 1.050 305 K CA 1.464 57.720 56.287 -0.051 0.000 0.938 305 K CB -1.143 31.346 32.500 -0.019 0.000 0.718 305 K HN 0.309 nan 8.250 nan 0.000 0.442 306 V N 2.108 121.981 119.914 -0.068 0.000 2.270 306 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 306 V C 2.676 178.772 176.094 0.004 0.000 1.043 306 V CA 1.649 63.907 62.300 -0.070 0.000 1.014 306 V CB -0.556 31.119 31.823 -0.247 0.000 0.645 306 V HN 0.300 nan 8.190 nan 0.000 0.447 307 R N 0.005 120.513 120.500 0.014 0.000 2.091 307 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 307 R C 2.136 178.421 176.300 -0.025 0.000 1.136 307 R CA 2.044 58.152 56.100 0.013 0.000 0.959 307 R CB -0.513 29.768 30.300 -0.031 0.000 0.856 307 R HN 0.584 nan 8.270 nan 0.000 0.437 308 D N 0.914 121.284 120.400 -0.050 0.000 2.084 308 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 308 D C 1.868 178.160 176.300 -0.014 0.000 0.990 308 D CA 1.393 55.368 54.000 -0.042 0.000 0.826 308 D CB -0.054 40.714 40.800 -0.053 0.000 0.971 308 D HN 0.336 nan 8.370 nan 0.000 0.453 309 I N -1.701 118.869 120.570 -0.001 0.000 2.454 309 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 309 I C 1.623 177.753 176.117 0.023 0.000 1.156 309 I CA 1.082 62.394 61.300 0.019 0.000 1.433 309 I CB -0.346 37.676 38.000 0.038 0.000 1.082 309 I HN -0.016 nan 8.210 nan 0.000 0.432 310 L N 1.731 122.967 121.223 0.021 0.000 2.592 310 L HA 0.335 4.675 4.340 -0.000 0.000 0.227 310 L C 1.542 178.410 176.870 -0.004 0.000 1.127 310 L CA 0.516 55.367 54.840 0.019 0.000 0.884 310 L CB -0.430 41.657 42.059 0.046 0.000 1.065 310 L HN 0.612 nan 8.230 nan 0.000 0.457 311 G N 0.920 109.715 108.800 -0.009 0.000 2.198 311 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 311 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 311 G C 0.074 174.957 174.900 -0.029 0.000 1.025 311 G CA 0.095 45.184 45.100 -0.018 0.000 0.769 311 G HN 0.264 nan 8.290 nan 0.000 0.507 312 L N -0.464 120.736 121.223 -0.038 0.000 2.399 312 L HA 0.432 4.771 4.340 -0.000 0.000 0.265 312 L C 1.189 178.031 176.870 -0.048 0.000 1.089 312 L CA -0.861 53.947 54.840 -0.054 0.000 0.802 312 L CB 1.135 43.145 42.059 -0.082 0.000 1.180 312 L HN 0.275 nan 8.230 nan 0.000 0.454 313 Q N 2.392 122.166 119.800 -0.044 0.000 2.247 313 Q HA -0.002 4.338 4.340 -0.000 0.000 0.288 313 Q C -1.784 174.180 176.000 -0.060 0.000 1.079 313 Q CA -1.086 54.698 55.803 -0.032 0.000 0.932 313 Q CB 1.096 29.825 28.738 -0.015 0.000 1.133 313 Q HN 0.293 nan 8.270 nan 0.000 0.377 314 P HA -0.153 nan 4.420 nan 0.000 0.214 314 P C -0.269 176.802 177.300 -0.381 0.000 1.163 314 P CA 1.556 64.506 63.100 -0.250 0.000 0.889 314 P CB 0.163 31.695 31.700 -0.279 0.000 0.790 315 H N 0.000 119.072 119.070 0.004 0.000 2.539 315 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 315 H CA 0.000 56.051 56.048 0.005 0.000 1.023 315 H CB 0.000 29.765 29.762 0.005 0.000 1.292 315 H HN 0.000 nan 8.280 nan 0.000 0.496