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 3fyp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GICVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQXXXXXXXX XGGRRAQALD LALAGMATRL AGLFLESHXX XXXXXXXXXX DATA SEQUENCE ALPLHLLEDF LIRIKALDDL IKSQPIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 D N 4.407 124.818 120.400 0.018 0.000 2.294 2 D HA 0.683 5.323 4.640 0.001 0.000 0.250 2 D C -0.555 175.756 176.300 0.019 0.000 1.058 2 D CA 0.066 54.079 54.000 0.021 0.000 0.950 2 D CB 1.664 42.474 40.800 0.017 0.000 1.158 2 D HN 0.539 nan 8.370 nan 0.000 0.453 3 I N 1.151 121.735 120.570 0.024 0.000 2.465 3 I HA 0.169 4.340 4.170 0.001 0.000 0.291 3 I C -0.039 176.086 176.117 0.014 0.000 1.014 3 I CA -0.988 60.324 61.300 0.019 0.000 1.093 3 I CB 1.595 39.611 38.000 0.026 0.000 1.267 3 I HN -0.176 nan 8.210 nan 0.000 0.431 4 K N 7.065 127.468 120.400 0.005 0.000 2.276 4 K HA 0.527 4.848 4.320 0.001 0.000 0.285 4 K C -0.605 175.990 176.600 -0.009 0.000 1.062 4 K CA -0.218 56.067 56.287 -0.004 0.000 0.918 4 K CB 1.331 33.828 32.500 -0.005 0.000 1.055 4 K HN 0.529 nan 8.250 nan 0.000 0.477 5 I N 4.698 125.256 120.570 -0.021 0.000 2.464 5 I HA 0.059 4.230 4.170 0.001 0.000 0.277 5 I C 0.175 176.267 176.117 -0.043 0.000 1.040 5 I CA -0.399 60.880 61.300 -0.034 0.000 1.153 5 I CB 0.493 38.463 38.000 -0.050 0.000 1.274 5 I HN 0.604 nan 8.210 nan 0.000 0.469 6 N N 3.668 122.350 118.700 -0.031 0.000 1.347 6 N HA -0.288 4.453 4.740 0.001 0.000 0.141 6 N C 0.498 175.993 175.510 -0.025 0.000 0.677 6 N CA 2.015 55.049 53.050 -0.027 0.000 1.016 6 N CB -0.534 37.935 38.487 -0.031 0.000 1.268 6 N HN 0.562 nan 8.380 nan 0.000 0.487 7 D N 1.112 121.496 120.400 -0.028 0.000 2.340 7 D HA 0.295 4.936 4.640 0.001 0.000 0.217 7 D C 0.249 176.530 176.300 -0.031 0.000 1.081 7 D CA 0.177 54.163 54.000 -0.023 0.000 0.842 7 D CB 0.095 40.884 40.800 -0.018 0.000 0.934 7 D HN 0.366 nan 8.370 nan 0.000 0.511 8 I N 0.894 121.438 120.570 -0.044 0.000 2.353 8 I HA 0.100 4.271 4.170 0.001 0.000 0.293 8 I C 0.211 176.307 176.117 -0.035 0.000 0.992 8 I CA -0.141 61.127 61.300 -0.054 0.000 1.268 8 I CB 1.567 39.510 38.000 -0.094 0.000 1.387 8 I HN -0.346 nan 8.210 nan 0.000 0.478 9 T N 7.439 121.978 114.554 -0.025 0.000 2.738 9 T HA 0.363 4.714 4.350 0.001 0.000 0.298 9 T C -0.388 174.316 174.700 0.006 0.000 0.962 9 T CA -0.310 61.786 62.100 -0.006 0.000 0.972 9 T CB 0.662 69.529 68.868 -0.001 0.000 0.928 9 T HN 0.207 nan 8.240 nan 0.000 0.474 10 L N 4.114 125.352 121.223 0.024 0.000 2.272 10 L HA 0.788 5.129 4.340 0.001 0.000 0.289 10 L C 0.171 177.078 176.870 0.062 0.000 1.032 10 L CA 0.420 55.298 54.840 0.063 0.000 0.810 10 L CB 0.423 42.545 42.059 0.105 0.000 1.205 10 L HN 0.772 nan 8.230 nan 0.000 0.422 11 G N 2.949 111.790 108.800 0.069 0.000 2.579 11 G HA2 0.125 4.086 3.960 0.001 0.000 0.292 11 G HA3 0.125 4.086 3.960 0.001 0.000 0.292 11 G C -0.251 174.682 174.900 0.056 0.000 1.484 11 G CA -0.702 44.431 45.100 0.054 0.000 0.813 11 G HN 0.397 nan 8.290 nan 0.000 0.515 12 N N -0.032 118.693 118.700 0.041 0.000 2.520 12 N HA -0.080 4.661 4.740 0.001 0.000 0.185 12 N C 1.119 176.645 175.510 0.026 0.000 1.068 12 N CA 0.746 53.814 53.050 0.030 0.000 0.911 12 N CB 0.246 38.743 38.487 0.017 0.000 0.961 12 N HN 0.465 nan 8.380 nan 0.000 0.446 13 N N -0.394 118.322 118.700 0.028 0.000 2.235 13 N HA 0.143 4.884 4.740 0.001 0.000 0.231 13 N C -0.978 174.551 175.510 0.031 0.000 1.177 13 N CA -0.114 52.950 53.050 0.024 0.000 0.874 13 N CB 0.468 38.965 38.487 0.017 0.000 1.097 13 N HN -0.144 nan 8.380 nan 0.000 0.518 14 S N 0.513 116.239 115.700 0.043 0.000 2.681 14 S HA 0.583 5.054 4.470 0.001 0.000 0.299 14 S C -2.626 172.014 174.600 0.068 0.000 1.113 14 S CA -1.092 57.134 58.200 0.044 0.000 1.013 14 S CB 1.574 64.797 63.200 0.038 0.000 1.076 14 S HN 0.075 nan 8.310 nan 0.000 0.534 15 P HA 0.107 nan 4.420 nan 0.000 0.265 15 P C -0.301 177.053 177.300 0.091 0.000 1.193 15 P CA -0.242 62.905 63.100 0.078 0.000 0.765 15 P CB -0.134 31.577 31.700 0.019 0.000 0.823 16 F N 3.264 123.238 119.950 0.039 0.000 2.602 16 F HA 0.233 4.761 4.527 0.001 0.000 0.367 16 F C -0.570 175.278 175.800 0.080 0.000 1.126 16 F CA -0.545 57.496 58.000 0.069 0.000 1.321 16 F CB 0.053 39.097 39.000 0.073 0.000 1.094 16 F HN 0.007 nan 8.300 nan 0.000 0.594 17 V N 6.364 126.287 119.914 0.015 0.000 2.427 17 V HA 0.274 4.395 4.120 0.001 0.000 0.286 17 V C -0.238 175.904 176.094 0.080 0.000 1.034 17 V CA -0.863 61.361 62.300 -0.126 0.000 0.893 17 V CB 1.212 32.988 31.823 -0.079 0.000 0.982 17 V HN 0.850 nan 8.190 nan 0.000 0.452 18 L N 5.792 126.985 121.223 -0.051 0.000 2.276 18 L HA 0.542 4.883 4.340 0.001 0.000 0.286 18 L C -0.888 176.026 176.870 0.074 0.000 1.061 18 L CA 0.384 55.366 54.840 0.236 0.000 0.807 18 L CB 0.391 42.623 42.059 0.287 0.000 1.177 18 L HN 0.450 nan 8.230 nan 0.000 0.429 19 F N 4.604 124.564 119.950 0.017 0.000 2.332 19 F HA 0.715 5.243 4.527 0.001 0.000 0.368 19 F C 0.866 176.434 175.800 -0.387 0.000 1.110 19 F CA -0.455 57.407 58.000 -0.230 0.000 1.087 19 F CB 1.322 40.201 39.000 -0.201 0.000 1.235 19 F HN 0.583 nan 8.300 nan 0.000 0.470 20 G N 0.478 109.130 108.800 -0.248 0.000 2.706 20 G HA2 0.676 4.637 3.960 0.001 0.000 0.297 20 G HA3 0.676 4.637 3.960 0.001 0.000 0.297 20 G C -0.561 173.873 174.900 -0.776 0.000 1.403 20 G CA -0.263 44.599 45.100 -0.398 0.000 0.954 20 G HN 0.957 nan 8.290 nan 0.000 0.500 21 G N -0.028 108.346 108.800 -0.710 0.000 2.600 21 G HA2 0.535 4.496 3.960 0.001 0.000 0.103 21 G HA3 0.535 4.496 3.960 0.001 0.000 0.103 21 G C -0.872 173.903 174.900 -0.208 0.000 1.090 21 G CA 0.162 44.910 45.100 -0.587 0.000 1.090 21 G HN 1.544 nan 8.290 nan 0.000 0.500 22 I N -2.084 118.352 120.570 -0.223 0.000 3.145 22 I HA 0.678 4.849 4.170 0.001 0.000 0.313 22 I C 1.259 177.335 176.117 -0.068 0.000 1.122 22 I CA -0.968 60.288 61.300 -0.074 0.000 0.987 22 I CB 1.554 39.581 38.000 0.045 0.000 1.236 22 I HN 0.662 nan 8.210 nan 0.000 0.453 23 C N 2.209 121.490 119.300 -0.031 0.000 2.548 23 C HA 0.202 4.663 4.460 0.001 0.000 0.284 23 C C 0.897 175.911 174.990 0.040 0.000 1.252 23 C CA 0.631 59.663 59.018 0.023 0.000 1.725 23 C CB -0.370 27.386 27.740 0.026 0.000 2.098 23 C HN 0.546 nan 8.230 nan 0.000 0.471 24 V N 2.245 122.190 119.914 0.052 0.000 2.531 24 V HA 0.355 4.476 4.120 0.001 0.000 0.301 24 V C -0.415 175.738 176.094 0.099 0.000 1.034 24 V CA -0.350 61.990 62.300 0.066 0.000 0.865 24 V CB 1.563 33.426 31.823 0.066 0.000 0.995 24 V HN 0.349 nan 8.190 nan 0.000 0.424 25 L N 4.641 125.925 121.223 0.102 0.000 2.477 25 L HA 0.257 4.598 4.340 0.001 0.000 0.272 25 L C 1.113 178.087 176.870 0.173 0.000 1.157 25 L CA 0.449 55.355 54.840 0.111 0.000 0.889 25 L CB 0.314 42.407 42.059 0.057 0.000 1.158 25 L HN 0.775 nan 8.230 nan 0.000 0.473 26 E N 1.394 121.710 120.200 0.194 0.000 2.541 26 E HA 0.121 4.472 4.350 0.001 0.000 0.219 26 E C -0.138 176.564 176.600 0.170 0.000 0.922 26 E CA 0.126 56.697 56.400 0.284 0.000 1.095 26 E CB 1.204 31.040 29.700 0.225 0.000 1.112 26 E HN 0.691 nan 8.360 nan 0.000 0.516 27 S N -0.318 115.451 115.700 0.116 0.000 2.595 27 S HA 0.275 4.745 4.470 0.001 0.000 0.270 27 S C -0.047 174.582 174.600 0.048 0.000 1.145 27 S CA -0.811 57.429 58.200 0.067 0.000 0.825 27 S CB 1.548 64.780 63.200 0.053 0.000 1.107 27 S HN 0.018 nan 8.310 nan 0.000 0.461 28 L N 0.852 122.093 121.223 0.030 0.000 2.121 28 L HA 0.369 4.710 4.340 0.001 0.000 0.200 28 L C 1.729 178.611 176.870 0.020 0.000 1.077 28 L CA 1.814 56.663 54.840 0.014 0.000 0.766 28 L CB -0.996 41.067 42.059 0.007 0.000 0.931 28 L HN 0.832 nan 8.230 nan 0.000 0.452 29 D N -0.887 119.527 120.400 0.023 0.000 2.144 29 D HA -0.175 4.465 4.640 0.001 0.000 0.199 29 D C 2.316 178.642 176.300 0.043 0.000 0.984 29 D CA 1.499 55.516 54.000 0.028 0.000 0.834 29 D CB -0.010 40.803 40.800 0.022 0.000 0.955 29 D HN 0.385 nan 8.370 nan 0.000 0.465 30 S N -0.848 114.881 115.700 0.048 0.000 2.395 30 S HA -0.088 4.383 4.470 0.001 0.000 0.225 30 S C 1.927 176.577 174.600 0.083 0.000 1.027 30 S CA 1.362 59.599 58.200 0.063 0.000 0.965 30 S CB -0.209 63.029 63.200 0.064 0.000 0.812 30 S HN 0.169 nan 8.310 nan 0.000 0.482 31 T N 3.016 117.615 114.554 0.075 0.000 2.708 31 T HA 0.001 4.352 4.350 0.001 0.000 0.266 31 T C 1.711 176.425 174.700 0.023 0.000 1.037 31 T CA 1.474 63.621 62.100 0.077 0.000 1.146 31 T CB -0.435 68.455 68.868 0.036 0.000 0.865 31 T HN 0.319 nan 8.240 nan 0.000 0.435 32 L N 0.573 121.821 121.223 0.041 0.000 2.083 32 L HA -0.149 4.192 4.340 0.001 0.000 0.209 32 L C 2.913 179.882 176.870 0.164 0.000 1.083 32 L CA 1.388 56.303 54.840 0.126 0.000 0.752 32 L CB -0.544 41.587 42.059 0.121 0.000 0.899 32 L HN 0.319 nan 8.230 nan 0.000 0.433 33 Q N -0.784 119.085 119.800 0.115 0.000 2.079 33 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 33 Q C 2.218 178.287 176.000 0.115 0.000 0.974 33 Q CA 2.058 57.927 55.803 0.109 0.000 0.840 33 Q CB -0.057 28.726 28.738 0.074 0.000 0.898 33 Q HN 0.446 nan 8.270 nan 0.000 0.430 34 T N -0.113 114.520 114.554 0.133 0.000 2.737 34 T HA -0.187 4.164 4.350 0.001 0.000 0.265 34 T C 1.887 176.749 174.700 0.269 0.000 1.038 34 T CA 1.124 63.353 62.100 0.214 0.000 1.144 34 T CB -0.518 68.514 68.868 0.274 0.000 0.866 34 T HN 0.421 nan 8.240 nan 0.000 0.434 35 C N 1.726 121.091 119.300 0.109 0.000 2.413 35 C HA 0.010 4.471 4.460 0.001 0.000 0.276 35 C C 3.115 177.891 174.990 -0.356 0.000 1.248 35 C CA 0.784 59.727 59.018 -0.125 0.000 1.742 35 C CB -1.472 25.908 27.740 -0.599 0.000 2.017 35 C HN 0.608 nan 8.230 nan 0.000 0.481 36 A N -1.002 121.658 122.820 -0.268 0.000 1.908 36 A HA -0.272 4.049 4.320 0.001 0.000 0.218 36 A C 2.210 179.765 177.584 -0.048 0.000 1.181 36 A CA 2.060 54.009 52.037 -0.148 0.000 0.627 36 A CB -1.280 17.840 19.000 0.201 0.000 0.818 36 A HN 0.889 nan 8.150 nan 0.000 0.445 37 H N -2.476 116.549 119.070 -0.074 0.000 2.357 37 H HA -0.151 4.406 4.556 0.001 0.000 0.301 37 H C 1.955 177.174 175.328 -0.181 0.000 1.082 37 H CA 1.948 57.934 56.048 -0.104 0.000 1.342 37 H CB -0.066 29.630 29.762 -0.111 0.000 1.389 37 H HN 0.607 nan 8.280 nan 0.000 0.511 38 Y N 0.084 120.181 120.300 -0.337 0.000 2.224 38 Y HA -0.203 4.348 4.550 0.002 0.000 0.289 38 Y C 2.868 178.342 175.900 -0.711 0.000 1.146 38 Y CA 1.190 58.916 58.100 -0.623 0.000 1.182 38 Y CB -0.125 37.870 38.460 -0.775 0.000 0.983 38 Y HN 0.023 nan 8.280 nan 0.000 0.524 39 V N 0.044 119.747 119.914 -0.352 0.000 2.358 39 V HA -0.246 3.875 4.120 0.001 0.000 0.246 39 V C 2.393 178.388 176.094 -0.166 0.000 1.047 39 V CA 2.110 64.263 62.300 -0.245 0.000 1.035 39 V CB -0.466 31.216 31.823 -0.236 0.000 0.658 39 V HN 0.427 nan 8.190 nan 0.000 0.452 40 E N 0.368 120.475 120.200 -0.155 0.000 2.077 40 E HA -0.177 4.173 4.350 0.001 0.000 0.193 40 E C 2.202 178.716 176.600 -0.143 0.000 0.989 40 E CA 1.705 58.047 56.400 -0.096 0.000 0.800 40 E CB -0.053 29.621 29.700 -0.043 0.000 0.746 40 E HN 0.419 nan 8.360 nan 0.000 0.452 41 V N 1.383 121.140 119.914 -0.262 0.000 2.323 41 V HA -0.233 3.888 4.120 0.001 0.000 0.244 41 V C 2.839 178.829 176.094 -0.173 0.000 1.041 41 V CA 2.264 64.415 62.300 -0.249 0.000 1.025 41 V CB -1.014 30.567 31.823 -0.402 0.000 0.656 41 V HN 0.520 nan 8.190 nan 0.000 0.451 42 T N -1.210 113.219 114.554 -0.207 0.000 2.777 42 T HA -0.232 4.119 4.350 0.001 0.000 0.266 42 T C 1.991 176.643 174.700 -0.081 0.000 1.040 42 T CA 1.325 63.342 62.100 -0.139 0.000 1.141 42 T CB -0.392 68.376 68.868 -0.168 0.000 0.868 42 T HN 0.377 nan 8.240 nan 0.000 0.444 43 R N 1.094 121.552 120.500 -0.071 0.000 2.081 43 R HA 0.007 4.348 4.340 0.001 0.000 0.235 43 R C 2.731 179.013 176.300 -0.030 0.000 1.131 43 R CA 1.545 57.626 56.100 -0.032 0.000 0.960 43 R CB -0.297 29.996 30.300 -0.011 0.000 0.856 43 R HN 0.464 nan 8.270 nan 0.000 0.436 44 K N 0.862 121.238 120.400 -0.040 0.000 2.147 44 K HA -0.121 4.200 4.320 0.001 0.000 0.205 44 K C 1.524 178.110 176.600 -0.022 0.000 1.049 44 K CA 1.185 57.455 56.287 -0.028 0.000 0.936 44 K CB 0.123 32.602 32.500 -0.035 0.000 0.722 44 K HN 0.183 nan 8.250 nan 0.000 0.446 45 L N -0.887 120.318 121.223 -0.029 0.000 2.664 45 L HA 0.222 4.563 4.340 0.001 0.000 0.233 45 L C 0.868 177.726 176.870 -0.020 0.000 1.113 45 L CA 0.289 55.119 54.840 -0.016 0.000 0.896 45 L CB 0.662 42.717 42.059 -0.007 0.000 1.163 45 L HN 0.446 nan 8.230 nan 0.000 0.497 46 G N 1.627 110.408 108.800 -0.030 0.000 2.176 46 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 46 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 46 G C 0.064 174.926 174.900 -0.064 0.000 1.024 46 G CA -0.063 45.016 45.100 -0.035 0.000 0.755 46 G HN 0.294 nan 8.290 nan 0.000 0.507 47 I N 1.326 121.842 120.570 -0.090 0.000 2.342 47 I HA 0.303 4.474 4.170 0.001 0.000 0.291 47 I C -1.773 174.257 176.117 -0.144 0.000 1.010 47 I CA -2.451 58.739 61.300 -0.183 0.000 1.308 47 I CB 1.419 39.278 38.000 -0.235 0.000 1.400 47 I HN -0.125 nan 8.210 nan 0.000 0.488 48 P HA 0.061 nan 4.420 nan 0.000 0.271 48 P C -1.419 175.820 177.300 -0.100 0.000 1.216 48 P CA 0.134 63.158 63.100 -0.125 0.000 0.776 48 P CB 0.314 31.922 31.700 -0.154 0.000 0.881 49 Y N 2.969 123.140 120.300 -0.215 0.000 2.396 49 Y HA 0.568 5.119 4.550 0.002 0.000 0.332 49 Y C -1.558 174.203 175.900 -0.232 0.000 1.034 49 Y CA -1.047 56.924 58.100 -0.214 0.000 1.057 49 Y CB 1.217 39.601 38.460 -0.126 0.000 1.220 49 Y HN 0.210 nan 8.280 nan 0.000 0.440 50 I N 7.379 127.282 120.570 -1.111 0.000 2.418 50 I HA 0.262 4.433 4.170 0.001 0.000 0.287 50 I C -1.053 174.411 176.117 -1.088 0.000 1.008 50 I CA -0.919 59.797 61.300 -0.974 0.000 1.104 50 I CB 1.503 39.017 38.000 -0.811 0.000 1.264 50 I HN 0.584 nan 8.210 nan 0.000 0.438 51 F N 7.899 127.303 119.950 -0.911 0.000 2.456 51 F HA 0.344 4.871 4.527 0.001 0.000 0.358 51 F C 0.073 175.752 175.800 -0.203 0.000 1.095 51 F CA 0.059 57.759 58.000 -0.500 0.000 1.216 51 F CB 0.522 39.409 39.000 -0.189 0.000 1.125 51 F HN 0.326 nan 8.300 nan 0.000 0.549 52 K N 5.479 125.227 120.400 -1.088 0.000 2.270 52 K HA 0.818 5.139 4.320 0.001 0.000 0.255 52 K C -1.810 174.300 176.600 -0.816 0.000 0.936 52 K CA -0.528 55.337 56.287 -0.704 0.000 0.809 52 K CB 1.456 33.612 32.500 -0.573 0.000 1.131 52 K HN 0.854 nan 8.250 nan 0.000 0.427 53 A N 1.814 124.514 122.820 -0.201 0.000 2.608 53 A HA 0.475 4.796 4.320 0.001 0.000 0.292 53 A C -1.437 176.294 177.584 0.245 0.000 1.066 53 A CA -0.608 51.444 52.037 0.027 0.000 0.676 53 A CB 1.486 20.543 19.000 0.095 0.000 1.277 53 A HN 0.574 nan 8.150 nan 0.000 0.413 54 S N -0.425 115.359 115.700 0.140 0.000 2.509 54 S HA 0.631 5.102 4.470 0.001 0.000 0.297 54 S C 0.274 174.929 174.600 0.092 0.000 1.118 54 S CA -0.266 57.979 58.200 0.075 0.000 1.074 54 S CB 0.303 63.504 63.200 0.002 0.000 1.038 54 S HN 1.356 nan 8.310 nan 0.000 0.498 55 F N 1.941 122.008 119.950 0.195 0.000 2.749 55 F HA 0.534 5.062 4.527 0.002 0.000 0.300 55 F C 0.335 176.174 175.800 0.065 0.000 1.103 55 F CA -0.468 57.605 58.000 0.121 0.000 1.342 55 F CB 0.146 39.244 39.000 0.163 0.000 1.098 55 F HN 0.494 nan 8.300 nan 0.000 0.586 56 D N 1.128 121.332 120.400 -0.327 0.000 2.584 56 D HA 0.138 4.779 4.640 0.001 0.000 0.238 56 D C -1.274 174.896 176.300 -0.216 0.000 1.302 56 D CA -0.407 53.462 54.000 -0.218 0.000 0.884 56 D CB 0.526 41.210 40.800 -0.192 0.000 1.456 56 D HN 0.090 nan 8.370 nan 0.000 0.528 57 K N 1.765 122.068 120.400 -0.161 0.000 2.297 57 K HA 0.676 4.997 4.320 0.001 0.000 0.286 57 K C 0.714 177.205 176.600 -0.182 0.000 1.053 57 K CA 0.005 56.220 56.287 -0.120 0.000 0.940 57 K CB 1.185 33.645 32.500 -0.068 0.000 1.019 57 K HN 0.247 nan 8.250 nan 0.000 0.475 58 A N 4.315 127.014 122.820 -0.201 0.000 1.861 58 A HA -0.047 4.274 4.320 0.001 0.000 0.212 58 A C 0.768 178.212 177.584 -0.233 0.000 1.199 58 A CA 0.938 52.807 52.037 -0.280 0.000 0.613 58 A CB -0.416 18.463 19.000 -0.201 0.000 0.846 58 A HN 0.878 nan 8.150 nan 0.000 0.446 59 N N 0.456 119.030 118.700 -0.210 0.000 2.558 59 N HA 0.303 5.044 4.740 0.001 0.000 0.233 59 N C -0.891 174.551 175.510 -0.112 0.000 1.038 59 N CA -0.332 52.603 53.050 -0.192 0.000 0.934 59 N CB 0.302 38.660 38.487 -0.215 0.000 1.175 59 N HN 0.204 nan 8.380 nan 0.000 0.512 60 R N 0.495 120.936 120.500 -0.099 0.000 2.500 60 R HA 0.144 4.485 4.340 0.001 0.000 0.277 60 R C 1.653 177.927 176.300 -0.044 0.000 1.026 60 R CA -0.407 55.659 56.100 -0.056 0.000 1.058 60 R CB 0.984 31.253 30.300 -0.052 0.000 1.078 60 R HN 0.612 nan 8.270 nan 0.000 0.509 61 S N -0.537 115.155 115.700 -0.013 0.000 2.382 61 S HA -0.071 4.400 4.470 0.001 0.000 0.228 61 S C 0.472 175.063 174.600 -0.014 0.000 1.027 61 S CA 0.732 58.928 58.200 -0.005 0.000 0.991 61 S CB 0.081 63.292 63.200 0.018 0.000 0.823 61 S HN 0.421 nan 8.310 nan 0.000 0.469 62 S N 0.211 115.903 115.700 -0.014 0.000 2.661 62 S HA 0.549 5.020 4.470 0.001 0.000 0.285 62 S C 1.004 175.563 174.600 -0.068 0.000 1.138 62 S CA -0.484 57.701 58.200 -0.025 0.000 0.855 62 S CB 1.656 64.864 63.200 0.014 0.000 1.136 62 S HN 0.427 nan 8.310 nan 0.000 0.484 63 I N -1.046 119.440 120.570 -0.139 0.000 2.614 63 I HA 0.002 4.173 4.170 0.001 0.000 0.258 63 I C 0.804 176.682 176.117 -0.398 0.000 1.189 63 I CA 1.437 62.559 61.300 -0.297 0.000 1.462 63 I CB -0.262 37.497 38.000 -0.403 0.000 1.092 63 I HN 0.541 nan 8.210 nan 0.000 0.442 64 H N 1.316 120.397 119.070 0.019 0.000 2.674 64 H HA 0.320 4.877 4.556 0.001 0.000 0.274 64 H C 0.772 176.137 175.328 0.061 0.000 1.121 64 H CA 0.084 56.155 56.048 0.038 0.000 1.132 64 H CB 0.200 29.983 29.762 0.036 0.000 1.606 64 H HN 0.408 nan 8.280 nan 0.000 0.558 65 S N 0.467 116.245 115.700 0.131 0.000 2.568 65 S HA -0.032 4.439 4.470 0.001 0.000 0.282 65 S C 0.014 174.713 174.600 0.165 0.000 1.338 65 S CA -0.606 57.674 58.200 0.133 0.000 1.045 65 S CB 0.914 64.166 63.200 0.086 0.000 0.873 65 S HN 0.247 nan 8.310 nan 0.000 0.516 66 Y N 3.204 123.537 120.300 0.055 0.000 2.632 66 Y HA 0.120 4.671 4.550 0.002 0.000 0.329 66 Y C 1.801 177.728 175.900 0.045 0.000 1.174 66 Y CA -0.630 57.503 58.100 0.054 0.000 1.469 66 Y CB 0.512 39.003 38.460 0.053 0.000 1.242 66 Y HN 0.869 nan 8.280 nan 0.000 0.540 67 R N 3.664 123.950 120.500 -0.356 0.000 2.275 67 R HA 0.366 4.707 4.340 0.001 0.000 0.199 67 R C 0.556 176.604 176.300 -0.419 0.000 0.989 67 R CA 0.652 56.573 56.100 -0.297 0.000 1.016 67 R CB -0.175 30.004 30.300 -0.202 0.000 0.918 67 R HN 0.885 nan 8.270 nan 0.000 0.473 68 G N 0.239 108.470 108.800 -0.949 0.000 2.479 68 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 68 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 68 G C 0.360 174.925 174.900 -0.557 0.000 1.295 68 G CA -0.401 44.329 45.100 -0.617 0.000 0.922 68 G HN 0.350 nan 8.290 nan 0.000 0.582 69 V N -0.936 118.965 119.914 -0.021 0.000 2.867 69 V HA 0.399 4.520 4.120 0.001 0.000 0.260 69 V C 2.021 178.189 176.094 0.123 0.000 1.099 69 V CA 1.962 64.354 62.300 0.153 0.000 1.122 69 V CB -1.297 30.631 31.823 0.176 0.000 0.708 69 V HN 2.888 nan 8.190 nan 0.000 0.490 70 G N -0.449 108.448 108.800 0.161 0.000 2.757 70 G HA2 -0.203 3.758 3.960 0.001 0.000 0.638 70 G HA3 -0.203 3.758 3.960 0.001 0.000 0.638 70 G C -0.199 174.818 174.900 0.195 0.000 1.344 70 G CA -0.005 45.240 45.100 0.241 0.000 0.855 70 G HN 0.833 nan 8.290 nan 0.000 0.537 71 L N -0.342 120.923 121.223 0.070 0.000 1.994 71 L HA 0.072 4.413 4.340 0.001 0.000 0.208 71 L C 2.758 179.475 176.870 -0.255 0.000 1.071 71 L CA 2.884 57.490 54.840 -0.390 0.000 0.745 71 L CB -0.334 41.619 42.059 -0.178 0.000 0.892 71 L HN 0.699 nan 8.230 nan 0.000 0.431 72 E N -0.332 119.822 120.200 -0.078 0.000 2.046 72 E HA -0.249 4.102 4.350 0.001 0.000 0.190 72 E C 2.101 178.684 176.600 -0.028 0.000 0.982 72 E CA 1.376 57.749 56.400 -0.044 0.000 0.800 72 E CB -0.143 29.556 29.700 -0.002 0.000 0.756 72 E HN 0.571 nan 8.360 nan 0.000 0.449 73 E N 0.580 120.780 120.200 -0.000 0.000 2.208 73 E HA -0.059 4.292 4.350 0.001 0.000 0.193 73 E C 1.981 178.583 176.600 0.003 0.000 0.988 73 E CA 1.242 57.653 56.400 0.018 0.000 0.828 73 E CB -0.468 29.262 29.700 0.050 0.000 0.763 73 E HN 0.196 nan 8.360 nan 0.000 0.478 74 G N 0.814 109.609 108.800 -0.008 0.000 2.404 74 G HA2 -0.190 3.771 3.960 0.001 0.000 0.215 74 G HA3 -0.190 3.771 3.960 0.001 0.000 0.215 74 G C 1.559 176.466 174.900 0.013 0.000 1.174 74 G CA 0.790 45.890 45.100 0.001 0.000 0.780 74 G HN 0.298 nan 8.290 nan 0.000 0.537 75 L N 0.246 121.474 121.223 0.008 0.000 2.093 75 L HA -0.031 4.310 4.340 0.001 0.000 0.208 75 L C 2.795 179.730 176.870 0.107 0.000 1.085 75 L CA 1.388 56.299 54.840 0.118 0.000 0.755 75 L CB -0.319 41.739 42.059 -0.002 0.000 0.904 75 L HN 0.253 nan 8.230 nan 0.000 0.435 76 K N 1.012 121.434 120.400 0.038 0.000 2.097 76 K HA -0.178 4.143 4.320 0.001 0.000 0.206 76 K C 2.047 178.660 176.600 0.022 0.000 1.049 76 K CA 1.337 57.642 56.287 0.029 0.000 0.933 76 K CB -0.028 32.479 32.500 0.012 0.000 0.717 76 K HN 0.253 nan 8.250 nan 0.000 0.442 77 I N 0.168 120.726 120.570 -0.020 0.000 2.252 77 I HA -0.230 3.941 4.170 0.001 0.000 0.245 77 I C 1.942 178.029 176.117 -0.049 0.000 1.102 77 I CA 1.154 62.409 61.300 -0.076 0.000 1.385 77 I CB -0.273 37.628 38.000 -0.165 0.000 1.064 77 I HN 0.120 nan 8.210 nan 0.000 0.414 78 F N 1.380 121.377 119.950 0.078 0.000 2.126 78 F HA -0.231 4.297 4.527 0.001 0.000 0.299 78 F C 2.505 178.333 175.800 0.046 0.000 1.096 78 F CA 1.311 59.364 58.000 0.088 0.000 1.255 78 F CB -0.300 38.766 39.000 0.109 0.000 0.997 78 F HN 0.068 nan 8.300 nan 0.000 0.479 79 E N 0.011 120.335 120.200 0.206 0.000 2.118 79 E HA -0.266 4.084 4.350 0.001 0.000 0.195 79 E C 1.944 178.583 176.600 0.066 0.000 0.992 79 E CA 1.304 57.771 56.400 0.111 0.000 0.804 79 E CB -0.127 29.614 29.700 0.069 0.000 0.741 79 E HN 0.094 nan 8.360 nan 0.000 0.458 80 K N 0.808 121.234 120.400 0.044 0.000 2.103 80 K HA -0.072 4.249 4.320 0.001 0.000 0.204 80 K C 1.857 178.452 176.600 -0.007 0.000 1.052 80 K CA 0.768 57.052 56.287 -0.005 0.000 0.945 80 K CB -0.330 32.157 32.500 -0.022 0.000 0.722 80 K HN -0.037 nan 8.250 nan 0.000 0.443 81 V N 1.260 121.206 119.914 0.053 0.000 2.295 81 V HA -0.261 3.860 4.120 0.001 0.000 0.246 81 V C 2.157 178.359 176.094 0.181 0.000 1.049 81 V CA 2.047 64.431 62.300 0.140 0.000 1.024 81 V CB -0.392 31.463 31.823 0.054 0.000 0.648 81 V HN 0.348 nan 8.190 nan 0.000 0.447 82 K N 0.045 120.526 120.400 0.136 0.000 2.032 82 K HA -0.184 4.137 4.320 0.001 0.000 0.209 82 K C 2.291 178.920 176.600 0.049 0.000 1.048 82 K CA 1.678 58.026 56.287 0.100 0.000 0.927 82 K CB -0.477 32.071 32.500 0.080 0.000 0.712 82 K HN 0.483 nan 8.250 nan 0.000 0.441 83 A N 1.106 123.931 122.820 0.008 0.000 1.898 83 A HA -0.229 4.092 4.320 0.001 0.000 0.216 83 A C 2.074 179.597 177.584 -0.102 0.000 1.181 83 A CA 1.768 53.783 52.037 -0.036 0.000 0.620 83 A CB -0.425 18.550 19.000 -0.041 0.000 0.819 83 A HN 0.426 nan 8.150 nan 0.000 0.442 84 E N -1.487 118.590 120.200 -0.206 0.000 2.046 84 E HA -0.094 4.257 4.350 0.001 0.000 0.190 84 E C 1.338 177.652 176.600 -0.476 0.000 0.982 84 E CA 1.230 57.346 56.400 -0.474 0.000 0.800 84 E CB -0.134 29.040 29.700 -0.877 0.000 0.756 84 E HN 0.657 nan 8.360 nan 0.000 0.449 85 F N -1.276 118.673 119.950 -0.002 0.000 2.717 85 F HA 0.350 4.878 4.527 0.001 0.000 0.297 85 F C 1.445 177.255 175.800 0.016 0.000 1.113 85 F CA 0.192 58.199 58.000 0.013 0.000 1.319 85 F CB 1.207 40.222 39.000 0.026 0.000 1.097 85 F HN 0.190 nan 8.300 nan 0.000 0.595 86 G N 2.313 111.204 108.800 0.151 0.000 2.160 86 G HA2 -0.307 3.654 3.960 0.001 0.000 0.251 86 G HA3 -0.307 3.654 3.960 0.001 0.000 0.251 86 G C 0.203 175.150 174.900 0.079 0.000 1.008 86 G CA 0.427 45.579 45.100 0.087 0.000 0.724 86 G HN 0.501 nan 8.290 nan 0.000 0.514 87 I N -2.463 118.169 120.570 0.104 0.000 2.707 87 I HA 0.848 5.018 4.170 0.001 0.000 0.309 87 I C -2.287 173.825 176.117 -0.008 0.000 1.001 87 I CA -3.231 58.091 61.300 0.037 0.000 1.129 87 I CB 1.878 39.903 38.000 0.041 0.000 1.308 87 I HN -0.122 nan 8.210 nan 0.000 0.466 88 P HA 0.323 nan 4.420 nan 0.000 0.276 88 P C -0.863 176.370 177.300 -0.112 0.000 1.252 88 P CA -0.358 62.684 63.100 -0.097 0.000 0.802 88 P CB 1.260 32.876 31.700 -0.140 0.000 1.035 89 V N -1.213 118.643 119.914 -0.096 0.000 3.040 89 V HA 0.730 4.851 4.120 0.001 0.000 0.312 89 V C -0.837 175.135 176.094 -0.202 0.000 1.115 89 V CA -1.030 61.212 62.300 -0.097 0.000 0.998 89 V CB 2.129 33.938 31.823 -0.024 0.000 1.042 89 V HN 0.535 nan 8.190 nan 0.000 0.433 90 I N 1.766 122.207 120.570 -0.216 0.000 2.619 90 I HA 0.805 4.976 4.170 0.001 0.000 0.292 90 I C -0.671 175.335 176.117 -0.186 0.000 1.100 90 I CA 0.124 61.331 61.300 -0.154 0.000 1.043 90 I CB 2.160 40.179 38.000 0.033 0.000 1.239 90 I HN 1.051 nan 8.210 nan 0.000 0.420 91 T N 4.447 118.913 114.554 -0.146 0.000 2.843 91 T HA 0.384 4.735 4.350 0.001 0.000 0.302 91 T C -1.740 172.957 174.700 -0.005 0.000 1.232 91 T CA -0.633 61.460 62.100 -0.011 0.000 1.009 91 T CB 1.321 70.253 68.868 0.107 0.000 1.254 91 T HN 0.738 nan 8.240 nan 0.000 0.504 92 D N 1.256 121.628 120.400 -0.046 0.000 2.253 92 D HA 0.508 5.149 4.640 0.001 0.000 0.249 92 D C 0.143 176.276 176.300 -0.279 0.000 1.049 92 D CA -0.550 53.342 54.000 -0.180 0.000 0.929 92 D CB 1.226 41.885 40.800 -0.235 0.000 1.176 92 D HN 0.479 nan 8.370 nan 0.000 0.437 93 V N -1.847 117.863 119.914 -0.339 0.000 2.680 93 V HA 0.446 4.567 4.120 0.001 0.000 0.309 93 V C -0.010 175.762 176.094 -0.536 0.000 1.052 93 V CA -0.646 61.477 62.300 -0.296 0.000 0.908 93 V CB 1.935 33.705 31.823 -0.089 0.000 1.001 93 V HN 0.722 nan 8.190 nan 0.000 0.431 94 H N 0.989 120.023 119.070 -0.060 0.000 3.058 94 H HA 0.468 5.025 4.556 0.001 0.000 0.258 94 H C -0.234 175.050 175.328 -0.073 0.000 1.015 94 H CA 0.064 56.070 56.048 -0.070 0.000 1.210 94 H CB 1.273 31.038 29.762 0.005 0.000 1.481 94 H HN 0.724 nan 8.280 nan 0.000 0.492 95 E N 0.441 120.620 120.200 -0.035 0.000 2.340 95 E HA 0.210 4.561 4.350 0.001 0.000 0.273 95 E C -2.096 174.422 176.600 -0.136 0.000 0.891 95 E CA -1.870 54.478 56.400 -0.087 0.000 0.757 95 E CB 2.824 32.408 29.700 -0.194 0.000 1.231 95 E HN -0.138 nan 8.360 nan 0.000 0.439 96 P HA -0.217 nan 4.420 nan 0.000 0.216 96 P C 1.058 178.353 177.300 -0.007 0.000 1.153 96 P CA 1.781 64.871 63.100 -0.018 0.000 0.858 96 P CB -0.068 31.647 31.700 0.025 0.000 0.789 97 H N -1.297 117.799 119.070 0.043 0.000 2.518 97 H HA -0.031 4.526 4.556 0.001 0.000 0.289 97 H C 1.600 176.961 175.328 0.054 0.000 1.051 97 H CA 1.085 57.159 56.048 0.043 0.000 1.280 97 H CB -1.160 28.628 29.762 0.044 0.000 1.380 97 H HN 0.235 nan 8.280 nan 0.000 0.566 98 Q N -0.362 119.257 119.800 -0.302 0.000 2.398 98 Q HA 0.056 4.397 4.340 0.001 0.000 0.204 98 Q C 1.882 177.871 176.000 -0.019 0.000 0.932 98 Q CA 0.584 56.303 55.803 -0.140 0.000 0.916 98 Q CB 0.195 28.860 28.738 -0.121 0.000 1.024 98 Q HN 0.540 nan 8.270 nan 0.000 0.504 99 C N 1.003 120.290 119.300 -0.022 0.000 2.432 99 C HA -0.158 4.303 4.460 0.001 0.000 0.277 99 C C 2.568 177.567 174.990 0.015 0.000 1.249 99 C CA 0.863 59.883 59.018 0.002 0.000 1.725 99 C CB -0.688 27.053 27.740 0.003 0.000 2.028 99 C HN 0.547 nan 8.230 nan 0.000 0.477 100 Q N 0.376 120.189 119.800 0.022 0.000 2.020 100 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 100 Q C -0.237 175.773 176.000 0.016 0.000 0.982 100 Q CA 1.780 57.597 55.803 0.022 0.000 0.838 100 Q CB -1.165 27.591 28.738 0.029 0.000 0.899 100 Q HN 0.544 nan 8.270 nan 0.000 0.423 101 P HA -0.075 nan 4.420 nan 0.000 0.219 101 P C 1.469 178.760 177.300 -0.015 0.000 1.150 101 P CA 1.042 64.145 63.100 0.004 0.000 0.814 101 P CB 0.012 31.717 31.700 0.008 0.000 0.787 102 V N 0.977 120.884 119.914 -0.012 0.000 2.307 102 V HA -0.176 3.945 4.120 0.001 0.000 0.245 102 V C 2.754 178.837 176.094 -0.017 0.000 1.045 102 V CA 2.172 64.464 62.300 -0.013 0.000 1.024 102 V CB -1.719 30.134 31.823 0.050 0.000 0.651 102 V HN 0.082 nan 8.190 nan 0.000 0.449 103 A N -0.203 122.613 122.820 -0.007 0.000 2.019 103 A HA -0.222 4.099 4.320 0.001 0.000 0.219 103 A C 2.109 179.686 177.584 -0.013 0.000 1.164 103 A CA 1.679 53.709 52.037 -0.011 0.000 0.644 103 A CB -0.442 18.559 19.000 0.002 0.000 0.805 103 A HN 0.662 nan 8.150 nan 0.000 0.449 104 E N -0.554 119.642 120.200 -0.007 0.000 2.204 104 E HA -0.083 4.268 4.350 0.001 0.000 0.194 104 E C 1.654 178.250 176.600 -0.006 0.000 0.989 104 E CA 1.229 57.627 56.400 -0.003 0.000 0.824 104 E CB -0.104 29.597 29.700 0.002 0.000 0.756 104 E HN 0.480 nan 8.360 nan 0.000 0.477 105 V N 0.347 120.253 119.914 -0.013 0.000 2.788 105 V HA -0.006 4.115 4.120 0.001 0.000 0.241 105 V C 0.960 177.030 176.094 -0.040 0.000 1.083 105 V CA 0.418 62.714 62.300 -0.006 0.000 1.103 105 V CB 0.581 32.416 31.823 0.020 0.000 0.800 105 V HN 0.233 nan 8.190 nan 0.000 0.476 106 C N 1.315 120.564 119.300 -0.085 0.000 2.365 106 C HA 0.315 4.776 4.460 0.001 0.000 0.351 106 C C 1.470 176.399 174.990 -0.103 0.000 1.240 106 C CA -0.556 58.365 59.018 -0.162 0.000 2.062 106 C CB 0.732 28.311 27.740 -0.268 0.000 2.387 106 C HN 0.582 nan 8.230 nan 0.000 0.537 107 D N 0.458 120.795 120.400 -0.104 0.000 2.194 107 D HA 0.024 4.665 4.640 0.001 0.000 0.204 107 D C 0.085 176.355 176.300 -0.050 0.000 0.964 107 D CA 1.140 55.100 54.000 -0.066 0.000 0.846 107 D CB 0.154 40.913 40.800 -0.069 0.000 0.962 107 D HN 0.341 nan 8.370 nan 0.000 0.490 108 V N 1.663 121.543 119.914 -0.057 0.000 2.588 108 V HA 0.373 4.494 4.120 0.001 0.000 0.304 108 V C -0.284 175.786 176.094 -0.040 0.000 1.042 108 V CA -1.092 61.197 62.300 -0.019 0.000 0.877 108 V CB 2.015 33.874 31.823 0.061 0.000 0.996 108 V HN 0.059 nan 8.190 nan 0.000 0.425 109 I N 1.561 122.112 120.570 -0.033 0.000 2.562 109 I HA 0.778 4.949 4.170 0.001 0.000 0.301 109 I C -0.588 175.504 176.117 -0.042 0.000 1.003 109 I CA -0.599 60.680 61.300 -0.035 0.000 1.127 109 I CB 1.798 39.786 38.000 -0.021 0.000 1.304 109 I HN 0.719 nan 8.210 nan 0.000 0.446 110 Q N 4.292 124.061 119.800 -0.053 0.000 2.333 110 Q HA 0.448 4.788 4.340 0.001 0.000 0.267 110 Q C -1.646 174.288 176.000 -0.110 0.000 1.012 110 Q CA -0.989 54.771 55.803 -0.071 0.000 0.824 110 Q CB 2.334 31.049 28.738 -0.039 0.000 1.290 110 Q HN 0.789 nan 8.270 nan 0.000 0.449 111 L N 6.997 128.159 121.223 -0.100 0.000 2.295 111 L HA 0.487 4.827 4.340 0.001 0.000 0.288 111 L C -2.506 174.271 176.870 -0.156 0.000 1.079 111 L CA -1.798 52.979 54.840 -0.106 0.000 0.830 111 L CB 0.661 42.715 42.059 -0.009 0.000 1.200 111 L HN 0.542 nan 8.230 nan 0.000 0.438 112 P HA 0.119 nan 4.420 nan 0.000 0.269 112 P C 0.135 177.333 177.300 -0.171 0.000 1.215 112 P CA 0.087 63.078 63.100 -0.182 0.000 0.780 112 P CB 0.756 32.319 31.700 -0.228 0.000 0.898 113 A N 2.772 125.562 122.820 -0.050 0.000 1.940 113 A HA -0.206 4.115 4.320 0.001 0.000 0.219 113 A C 1.767 179.383 177.584 0.053 0.000 1.176 113 A CA 1.853 53.871 52.037 -0.031 0.000 0.631 113 A CB -1.738 17.246 19.000 -0.026 0.000 0.814 113 A HN 0.728 nan 8.150 nan 0.000 0.446 114 F N -1.330 118.641 119.950 0.035 0.000 2.502 114 F HA 0.231 4.759 4.527 0.002 0.000 0.298 114 F C 1.077 176.931 175.800 0.090 0.000 1.111 114 F CA 0.589 58.649 58.000 0.100 0.000 1.445 114 F CB -0.227 38.822 39.000 0.082 0.000 1.081 114 F HN 0.040 nan 8.300 nan 0.000 0.558 115 L N 0.536 121.464 121.223 -0.491 0.000 2.769 115 L HA 0.438 4.779 4.340 0.001 0.000 0.240 115 L C 2.220 178.987 176.870 -0.171 0.000 1.163 115 L CA 0.208 54.815 54.840 -0.388 0.000 0.962 115 L CB -0.198 41.501 42.059 -0.599 0.000 1.258 115 L HN 0.238 nan 8.230 nan 0.000 0.513 116 A N 0.469 123.230 122.820 -0.098 0.000 2.125 116 A HA -0.073 4.248 4.320 0.001 0.000 0.219 116 A C 2.100 179.668 177.584 -0.027 0.000 1.156 116 A CA 1.158 53.161 52.037 -0.056 0.000 0.671 116 A CB -0.217 18.746 19.000 -0.062 0.000 0.794 116 A HN 0.413 nan 8.150 nan 0.000 0.459 117 R N -0.937 119.558 120.500 -0.008 0.000 2.577 117 R HA 0.157 4.498 4.340 0.001 0.000 0.344 117 R C 0.008 176.294 176.300 -0.023 0.000 1.037 117 R CA -0.153 55.946 56.100 -0.001 0.000 1.102 117 R CB 0.348 30.678 30.300 0.051 0.000 1.313 117 R HN 0.488 nan 8.270 nan 0.000 0.561 118 Q N 1.213 120.983 119.800 -0.050 0.000 2.402 118 Q HA 0.089 4.430 4.340 0.001 0.000 0.238 118 Q C 0.180 176.127 176.000 -0.088 0.000 1.126 118 Q CA 0.059 55.826 55.803 -0.059 0.000 0.904 118 Q CB 1.043 29.739 28.738 -0.071 0.000 1.357 118 Q HN 0.089 nan 8.270 nan 0.000 0.491 119 T N 2.596 117.102 114.554 -0.080 0.000 2.746 119 T HA -0.149 4.202 4.350 0.001 0.000 0.267 119 T C 0.809 175.440 174.700 -0.116 0.000 1.039 119 T CA 1.296 63.330 62.100 -0.110 0.000 1.142 119 T CB 0.036 68.856 68.868 -0.081 0.000 0.866 119 T HN 0.548 nan 8.240 nan 0.000 0.444 120 D N 0.789 121.143 120.400 -0.077 0.000 2.133 120 D HA -0.068 4.573 4.640 0.001 0.000 0.195 120 D C 1.933 178.186 176.300 -0.078 0.000 0.997 120 D CA 0.693 54.656 54.000 -0.062 0.000 0.840 120 D CB -0.339 40.443 40.800 -0.031 0.000 0.947 120 D HN 0.204 nan 8.370 nan 0.000 0.452 121 L N 0.092 121.260 121.223 -0.091 0.000 2.131 121 L HA -0.031 4.310 4.340 0.001 0.000 0.206 121 L C 2.164 178.955 176.870 -0.132 0.000 1.087 121 L CA 0.992 55.777 54.840 -0.092 0.000 0.767 121 L CB -0.385 41.616 42.059 -0.096 0.000 0.917 121 L HN -0.143 nan 8.230 nan 0.000 0.441 122 V N -0.953 118.828 119.914 -0.221 0.000 2.287 122 V HA -0.294 3.827 4.120 0.001 0.000 0.248 122 V C 2.513 178.318 176.094 -0.481 0.000 1.053 122 V CA 1.818 63.824 62.300 -0.490 0.000 1.027 122 V CB -0.511 30.932 31.823 -0.633 0.000 0.646 122 V HN 0.328 nan 8.190 nan 0.000 0.447 123 V N 0.044 119.787 119.914 -0.285 0.000 2.358 123 V HA -0.209 3.912 4.120 0.001 0.000 0.246 123 V C 2.625 178.661 176.094 -0.096 0.000 1.047 123 V CA 1.915 64.103 62.300 -0.186 0.000 1.035 123 V CB -0.969 30.782 31.823 -0.119 0.000 0.658 123 V HN 0.564 nan 8.190 nan 0.000 0.452 124 A N -0.815 121.962 122.820 -0.072 0.000 1.969 124 A HA -0.160 4.160 4.320 0.001 0.000 0.218 124 A C 2.227 179.815 177.584 0.006 0.000 1.169 124 A CA 1.802 53.825 52.037 -0.024 0.000 0.635 124 A CB -0.403 18.586 19.000 -0.019 0.000 0.810 124 A HN 0.484 nan 8.150 nan 0.000 0.445 125 M N -0.575 119.036 119.600 0.018 0.000 2.099 125 M HA -0.119 4.362 4.480 0.001 0.000 0.262 125 M C 2.589 178.999 176.300 0.184 0.000 1.067 125 M CA 1.378 56.747 55.300 0.115 0.000 1.124 125 M CB -0.449 32.285 32.600 0.225 0.000 1.353 125 M HN 0.465 nan 8.290 nan 0.000 0.410 126 A N 0.655 123.592 122.820 0.195 0.000 1.917 126 A HA -0.215 4.105 4.320 0.001 0.000 0.219 126 A C 2.067 179.725 177.584 0.123 0.000 1.182 126 A CA 1.932 54.112 52.037 0.237 0.000 0.633 126 A CB -0.644 18.428 19.000 0.119 0.000 0.819 126 A HN 0.449 nan 8.150 nan 0.000 0.448 127 K N -0.545 119.894 120.400 0.065 0.000 2.439 127 K HA -0.060 4.261 4.320 0.001 0.000 0.197 127 K C 1.936 178.561 176.600 0.041 0.000 1.041 127 K CA 1.265 57.577 56.287 0.042 0.000 0.970 127 K CB -0.207 32.305 32.500 0.021 0.000 0.773 127 K HN 0.784 nan 8.250 nan 0.000 0.479 128 T N -2.658 111.925 114.554 0.048 0.000 2.995 128 T HA -0.017 4.334 4.350 0.001 0.000 0.269 128 T C 1.652 176.372 174.700 0.033 0.000 1.091 128 T CA 0.878 62.999 62.100 0.036 0.000 1.128 128 T CB -0.267 68.621 68.868 0.033 0.000 0.891 128 T HN 0.323 nan 8.240 nan 0.000 0.492 129 G N 1.312 110.139 108.800 0.045 0.000 2.175 129 G HA2 -0.329 3.631 3.960 0.001 0.000 0.265 129 G HA3 -0.329 3.631 3.960 0.001 0.000 0.265 129 G C 0.070 174.985 174.900 0.025 0.000 0.979 129 G CA 0.355 45.478 45.100 0.038 0.000 0.663 129 G HN 0.789 nan 8.290 nan 0.000 0.533 130 N N -0.845 117.868 118.700 0.022 0.000 2.444 130 N HA 0.411 5.152 4.740 0.001 0.000 0.255 130 N C 0.747 176.253 175.510 -0.007 0.000 1.255 130 N CA -0.079 52.974 53.050 0.005 0.000 0.933 130 N CB 0.734 39.221 38.487 0.001 0.000 1.143 130 N HN 0.136 nan 8.380 nan 0.000 0.453 131 V N 1.971 121.876 119.914 -0.015 0.000 2.585 131 V HA 0.079 4.200 4.120 0.001 0.000 0.296 131 V C -0.043 176.021 176.094 -0.051 0.000 1.035 131 V CA -0.008 62.275 62.300 -0.029 0.000 1.084 131 V CB 0.610 32.430 31.823 -0.006 0.000 0.953 131 V HN 0.304 nan 8.190 nan 0.000 0.483 132 V N 4.397 124.244 119.914 -0.112 0.000 2.495 132 V HA 0.400 4.521 4.120 0.001 0.000 0.298 132 V C -0.107 175.874 176.094 -0.189 0.000 1.031 132 V CA -0.832 61.362 62.300 -0.176 0.000 0.871 132 V CB 1.995 33.600 31.823 -0.362 0.000 0.988 132 V HN 0.917 nan 8.190 nan 0.000 0.432 133 N N 3.979 122.594 118.700 -0.143 0.000 2.425 133 N HA 0.491 5.232 4.740 0.001 0.000 0.268 133 N C -0.923 174.481 175.510 -0.177 0.000 0.991 133 N CA -0.323 52.635 53.050 -0.155 0.000 0.931 133 N CB 0.917 39.337 38.487 -0.113 0.000 1.130 133 N HN 0.618 nan 8.380 nan 0.000 0.493 134 I N 3.329 123.780 120.570 -0.198 0.000 2.297 134 I HA 0.196 4.367 4.170 0.001 0.000 0.291 134 I C 0.337 176.359 176.117 -0.158 0.000 1.033 134 I CA -0.638 60.565 61.300 -0.163 0.000 1.253 134 I CB 0.773 38.675 38.000 -0.163 0.000 1.396 134 I HN 0.246 nan 8.210 nan 0.000 0.476 135 K N 6.416 126.722 120.400 -0.157 0.000 2.312 135 K HA 0.171 4.492 4.320 0.001 0.000 0.287 135 K C -0.059 176.450 176.600 -0.153 0.000 1.062 135 K CA -0.537 55.644 56.287 -0.176 0.000 0.934 135 K CB 1.070 33.462 32.500 -0.180 0.000 1.027 135 K HN 0.410 nan 8.250 nan 0.000 0.478 136 K N 5.148 125.455 120.400 -0.156 0.000 2.349 136 K HA 0.132 4.453 4.320 0.001 0.000 0.289 136 K C -2.399 174.072 176.600 -0.214 0.000 1.064 136 K CA -1.580 54.604 56.287 -0.172 0.000 0.947 136 K CB 0.482 32.888 32.500 -0.156 0.000 1.007 136 K HN 0.147 nan 8.250 nan 0.000 0.478 137 P HA -0.079 nan 4.420 nan 0.000 0.269 137 P C -0.227 176.795 177.300 -0.464 0.000 1.209 137 P CA -0.068 62.737 63.100 -0.491 0.000 0.776 137 P CB 0.722 31.773 31.700 -1.082 0.000 0.876 138 Q N 1.791 121.429 119.800 -0.271 0.000 2.364 138 Q HA -0.131 4.210 4.340 0.001 0.000 0.207 138 Q C 0.745 176.718 176.000 -0.045 0.000 0.970 138 Q CA 1.580 57.330 55.803 -0.088 0.000 0.888 138 Q CB -0.733 28.033 28.738 0.046 0.000 0.951 138 Q HN 0.576 nan 8.270 nan 0.000 0.469 139 F N -1.230 118.732 119.950 0.019 0.000 2.695 139 F HA 0.442 4.970 4.527 0.001 0.000 0.303 139 F C 0.240 176.043 175.800 0.006 0.000 1.091 139 F CA -0.826 57.185 58.000 0.018 0.000 1.300 139 F CB 0.322 39.336 39.000 0.023 0.000 1.071 139 F HN -0.145 nan 8.300 nan 0.000 0.578 140 L N 2.461 123.470 121.223 -0.356 0.000 2.295 140 L HA 0.387 4.727 4.340 0.001 0.000 0.285 140 L C 0.449 177.247 176.870 -0.121 0.000 1.035 140 L CA -0.396 54.324 54.840 -0.200 0.000 0.806 140 L CB 1.733 43.607 42.059 -0.308 0.000 1.214 140 L HN 0.386 nan 8.230 nan 0.000 0.426 141 S N 4.724 120.389 115.700 -0.058 0.000 2.585 141 S HA 0.310 4.781 4.470 0.001 0.000 0.273 141 S C -1.647 172.904 174.600 -0.081 0.000 1.339 141 S CA -0.937 57.227 58.200 -0.059 0.000 1.028 141 S CB 0.982 64.165 63.200 -0.029 0.000 0.906 141 S HN 0.520 nan 8.310 nan 0.000 0.528 142 P HA -0.084 nan 4.420 nan 0.000 0.220 142 P C 1.469 178.726 177.300 -0.070 0.000 1.148 142 P CA 1.402 64.441 63.100 -0.102 0.000 0.803 142 P CB -0.381 31.247 31.700 -0.121 0.000 0.782 143 S N -1.060 114.608 115.700 -0.053 0.000 2.515 143 S HA -0.068 4.403 4.470 0.001 0.000 0.231 143 S C 1.798 176.380 174.600 -0.030 0.000 0.987 143 S CA 0.456 58.634 58.200 -0.036 0.000 0.936 143 S CB -0.798 62.386 63.200 -0.026 0.000 0.766 143 S HN 0.170 nan 8.310 nan 0.000 0.528 144 Q N -0.046 119.732 119.800 -0.037 0.000 2.408 144 Q HA 0.241 4.582 4.340 0.001 0.000 0.205 144 Q C 1.584 177.562 176.000 -0.037 0.000 0.919 144 Q CA 0.204 55.990 55.803 -0.029 0.000 0.932 144 Q CB -0.186 28.537 28.738 -0.025 0.000 1.058 144 Q HN 0.511 nan 8.270 nan 0.000 0.517 145 M N 0.956 120.526 119.600 -0.050 0.000 2.213 145 M HA -0.147 4.333 4.480 0.001 0.000 0.263 145 M C 2.258 178.534 176.300 -0.041 0.000 1.062 145 M CA 1.577 56.845 55.300 -0.054 0.000 1.105 145 M CB -0.947 31.613 32.600 -0.067 0.000 1.385 145 M HN 0.124 nan 8.290 nan 0.000 0.417 146 K N -0.294 120.085 120.400 -0.034 0.000 2.209 146 K HA -0.089 4.232 4.320 0.001 0.000 0.204 146 K C 1.401 177.986 176.600 -0.026 0.000 1.048 146 K CA 1.471 57.740 56.287 -0.029 0.000 0.940 146 K CB -1.276 31.215 32.500 -0.014 0.000 0.729 146 K HN 0.467 nan 8.250 nan 0.000 0.451 147 N N 0.822 119.510 118.700 -0.020 0.000 2.216 147 N HA 0.120 4.861 4.740 0.001 0.000 0.183 147 N C 1.862 177.362 175.510 -0.015 0.000 1.017 147 N CA 1.723 54.764 53.050 -0.014 0.000 0.861 147 N CB -0.314 38.167 38.487 -0.010 0.000 0.986 147 N HN 0.457 nan 8.380 nan 0.000 0.428 148 I N 0.257 120.824 120.570 -0.005 0.000 2.233 148 I HA -0.156 4.015 4.170 0.001 0.000 0.243 148 I C 2.064 178.237 176.117 0.094 0.000 1.093 148 I CA 0.580 61.903 61.300 0.039 0.000 1.380 148 I CB -0.306 37.732 38.000 0.063 0.000 1.067 148 I HN -0.135 nan 8.210 nan 0.000 0.413 149 V N 1.051 120.966 119.914 0.002 0.000 2.332 149 V HA -0.307 3.814 4.120 0.001 0.000 0.248 149 V C 2.577 178.514 176.094 -0.262 0.000 1.055 149 V CA 2.250 64.465 62.300 -0.143 0.000 1.038 149 V CB -0.653 31.041 31.823 -0.213 0.000 0.651 149 V HN 0.441 nan 8.190 nan 0.000 0.450 150 E N 0.737 120.866 120.200 -0.119 0.000 2.051 150 E HA -0.221 4.130 4.350 0.001 0.000 0.192 150 E C 2.163 178.763 176.600 -0.001 0.000 0.991 150 E CA 1.639 58.017 56.400 -0.037 0.000 0.799 150 E CB -0.271 29.431 29.700 0.004 0.000 0.748 150 E HN 0.555 nan 8.360 nan 0.000 0.449 151 K N -0.861 119.520 120.400 -0.032 0.000 2.097 151 K HA -0.119 4.202 4.320 0.001 0.000 0.206 151 K C 2.134 178.666 176.600 -0.112 0.000 1.049 151 K CA 1.324 57.560 56.287 -0.085 0.000 0.933 151 K CB -0.306 32.103 32.500 -0.152 0.000 0.717 151 K HN 0.169 nan 8.250 nan 0.000 0.442 152 F N 0.570 120.474 119.950 -0.077 0.000 2.146 152 F HA -0.164 4.364 4.527 0.002 0.000 0.298 152 F C 2.268 178.098 175.800 0.050 0.000 1.096 152 F CA 1.421 59.394 58.000 -0.045 0.000 1.275 152 F CB -0.296 38.649 39.000 -0.090 0.000 1.008 152 F HN 0.187 nan 8.300 nan 0.000 0.480 153 H N -0.824 118.349 119.070 0.172 0.000 2.353 153 H HA -0.162 4.395 4.556 0.001 0.000 0.300 153 H C 2.057 177.416 175.328 0.052 0.000 1.090 153 H CA 1.251 57.355 56.048 0.092 0.000 1.327 153 H CB -0.101 29.700 29.762 0.064 0.000 1.383 153 H HN 0.303 nan 8.280 nan 0.000 0.508 154 E N 0.299 120.592 120.200 0.155 0.000 2.153 154 E HA -0.122 4.229 4.350 0.001 0.000 0.194 154 E C 1.830 178.459 176.600 0.048 0.000 0.988 154 E CA 0.711 57.154 56.400 0.073 0.000 0.811 154 E CB 0.099 29.817 29.700 0.030 0.000 0.746 154 E HN 0.433 nan 8.360 nan 0.000 0.466 155 A N -0.439 122.409 122.820 0.047 0.000 2.345 155 A HA 0.362 4.683 4.320 0.001 0.000 0.225 155 A C 1.423 179.044 177.584 0.061 0.000 1.243 155 A CA 0.622 52.673 52.037 0.023 0.000 0.875 155 A CB 0.082 19.060 19.000 -0.036 0.000 0.929 155 A HN 0.290 nan 8.150 nan 0.000 0.502 156 G N -0.632 108.223 108.800 0.093 0.000 2.141 156 G HA2 -0.211 3.750 3.960 0.001 0.000 0.231 156 G HA3 -0.211 3.750 3.960 0.001 0.000 0.231 156 G C -0.216 174.748 174.900 0.107 0.000 0.984 156 G CA 0.135 45.284 45.100 0.082 0.000 0.660 156 G HN 0.578 nan 8.290 nan 0.000 0.525 157 N N 0.124 118.932 118.700 0.180 0.000 2.448 157 N HA 0.572 5.312 4.740 0.001 0.000 0.279 157 N C 0.931 176.589 175.510 0.247 0.000 1.025 157 N CA 0.324 53.483 53.050 0.182 0.000 0.898 157 N CB 1.289 39.900 38.487 0.206 0.000 1.303 157 N HN 0.316 nan 8.380 nan 0.000 0.495 158 G N 2.075 110.973 108.800 0.163 0.000 3.192 158 G HA2 0.057 4.018 3.960 0.001 0.000 0.239 158 G HA3 0.057 4.018 3.960 0.001 0.000 0.239 158 G C 0.075 175.030 174.900 0.092 0.000 1.084 158 G CA -0.150 45.066 45.100 0.194 0.000 0.784 158 G HN 0.419 nan 8.290 nan 0.000 0.540 159 K N 1.480 121.897 120.400 0.029 0.000 2.187 159 K HA 0.415 4.736 4.320 0.001 0.000 0.242 159 K C -0.748 175.807 176.600 -0.076 0.000 1.179 159 K CA 0.055 56.336 56.287 -0.012 0.000 1.097 159 K CB 0.318 32.813 32.500 -0.008 0.000 1.634 159 K HN 0.171 nan 8.250 nan 0.000 0.335 160 L N 3.047 124.219 121.223 -0.085 0.000 2.365 160 L HA 0.580 4.921 4.340 0.001 0.000 0.273 160 L C -0.366 176.434 176.870 -0.117 0.000 1.000 160 L CA -1.053 53.677 54.840 -0.185 0.000 0.819 160 L CB 1.688 43.591 42.059 -0.260 0.000 1.284 160 L HN 0.260 nan 8.230 nan 0.000 0.418 161 I N 3.623 124.109 120.570 -0.139 0.000 2.404 161 I HA 0.423 4.593 4.170 0.001 0.000 0.293 161 I C -0.579 175.456 176.117 -0.135 0.000 0.992 161 I CA -0.555 60.683 61.300 -0.102 0.000 1.149 161 I CB 1.826 39.775 38.000 -0.085 0.000 1.315 161 I HN 0.338 nan 8.210 nan 0.000 0.446 162 L N 5.602 126.767 121.223 -0.098 0.000 2.282 162 L HA 0.502 4.843 4.340 0.001 0.000 0.288 162 L C -0.572 176.247 176.870 -0.085 0.000 1.033 162 L CA -0.506 54.276 54.840 -0.096 0.000 0.807 162 L CB 1.657 43.677 42.059 -0.065 0.000 1.209 162 L HN 0.628 nan 8.230 nan 0.000 0.423 163 C N 3.297 122.524 119.300 -0.121 0.000 2.293 163 C HA 0.403 4.863 4.460 0.001 0.000 0.323 163 C C 0.249 175.190 174.990 -0.081 0.000 1.240 163 C CA -0.533 58.405 59.018 -0.134 0.000 1.497 163 C CB 0.707 28.272 27.740 -0.291 0.000 2.171 163 C HN 0.871 nan 8.230 nan 0.000 0.465 164 E N 4.031 124.260 120.200 0.047 0.000 2.338 164 E HA 0.346 4.697 4.350 0.001 0.000 0.272 164 E C 0.794 177.482 176.600 0.146 0.000 1.029 164 E CA 0.231 56.668 56.400 0.062 0.000 0.872 164 E CB 0.438 30.181 29.700 0.072 0.000 1.015 164 E HN 0.754 nan 8.360 nan 0.000 0.417 165 R N 3.144 123.679 120.500 0.058 0.000 2.592 165 R HA 0.413 4.754 4.340 0.001 0.000 0.439 165 R C 0.306 176.661 176.300 0.091 0.000 0.995 165 R CA -0.199 55.956 56.100 0.092 0.000 1.141 165 R CB -0.086 30.227 30.300 0.022 0.000 1.495 165 R HN 0.662 nan 8.270 nan 0.000 0.579 166 G N 0.839 109.679 108.800 0.067 0.000 2.756 166 G HA2 -0.191 3.770 3.960 0.001 0.000 0.678 166 G HA3 -0.191 3.770 3.960 0.001 0.000 0.678 166 G C -0.943 173.950 174.900 -0.011 0.000 1.349 166 G CA -0.399 44.720 45.100 0.032 0.000 0.847 166 G HN 0.203 nan 8.290 nan 0.000 0.548 167 S N -0.489 115.212 115.700 0.002 0.000 2.538 167 S HA 0.715 5.186 4.470 0.001 0.000 0.288 167 S C 0.173 174.831 174.600 0.096 0.000 1.108 167 S CA -0.170 58.042 58.200 0.020 0.000 0.971 167 S CB 1.891 65.086 63.200 -0.009 0.000 1.041 167 S HN 1.247 nan 8.310 nan 0.000 0.483 168 S N 2.196 117.970 115.700 0.122 0.000 2.544 168 S HA 0.237 4.708 4.470 0.001 0.000 0.290 168 S C -0.745 173.985 174.600 0.216 0.000 1.276 168 S CA 0.100 58.396 58.200 0.160 0.000 1.075 168 S CB -0.303 62.989 63.200 0.153 0.000 0.849 168 S HN 0.539 nan 8.310 nan 0.000 0.494 169 F N 3.578 123.543 119.950 0.025 0.000 2.676 169 F HA 0.531 5.059 4.527 0.001 0.000 0.371 169 F C 0.732 176.524 175.800 -0.013 0.000 1.141 169 F CA 0.311 58.312 58.000 0.002 0.000 1.133 169 F CB -0.071 38.934 39.000 0.008 0.000 1.376 169 F HN 0.870 nan 8.300 nan 0.000 0.491 170 G N 3.191 111.777 108.800 -0.356 0.000 2.566 170 G HA2 -0.323 3.637 3.960 0.001 0.000 0.280 170 G HA3 -0.323 3.637 3.960 0.001 0.000 0.280 170 G C -1.089 173.697 174.900 -0.190 0.000 1.225 170 G CA -0.068 44.794 45.100 -0.397 0.000 0.966 170 G HN 0.490 nan 8.290 nan 0.000 0.560 171 Y N 2.433 122.697 120.300 -0.060 0.000 2.327 171 Y HA 0.462 5.013 4.550 0.001 0.000 0.336 171 Y C 1.458 177.367 175.900 0.015 0.000 1.035 171 Y CA -0.119 57.972 58.100 -0.016 0.000 1.165 171 Y CB 1.099 39.547 38.460 -0.020 0.000 1.181 171 Y HN 0.712 nan 8.280 nan 0.000 0.494 172 D N -0.574 119.952 120.400 0.210 0.000 3.164 172 D HA -0.258 4.383 4.640 0.001 0.000 0.194 172 D C -0.215 176.167 176.300 0.136 0.000 1.437 172 D CA 1.342 55.426 54.000 0.140 0.000 2.125 172 D CB -0.907 39.961 40.800 0.113 0.000 1.321 172 D HN 0.482 nan 8.370 nan 0.000 0.465 173 N N 1.182 119.974 118.700 0.153 0.000 2.441 173 N HA 0.346 5.087 4.740 0.001 0.000 0.251 173 N C 0.236 175.866 175.510 0.200 0.000 1.242 173 N CA 0.405 53.563 53.050 0.180 0.000 0.898 173 N CB 0.451 39.081 38.487 0.238 0.000 1.100 173 N HN 0.353 nan 8.380 nan 0.000 0.443 174 L N 0.780 122.102 121.223 0.164 0.000 2.346 174 L HA 0.611 4.952 4.340 0.001 0.000 0.274 174 L C -0.395 176.517 176.870 0.070 0.000 1.007 174 L CA -0.981 53.941 54.840 0.137 0.000 0.818 174 L CB 1.883 44.005 42.059 0.106 0.000 1.284 174 L HN 0.050 nan 8.230 nan 0.000 0.424 175 V N 2.499 122.412 119.914 -0.002 0.000 2.588 175 V HA 0.371 4.492 4.120 0.001 0.000 0.304 175 V C -0.267 175.770 176.094 -0.096 0.000 1.042 175 V CA -0.740 61.471 62.300 -0.148 0.000 0.877 175 V CB 2.444 33.967 31.823 -0.500 0.000 0.996 175 V HN 0.407 nan 8.190 nan 0.000 0.425 176 V N 3.156 123.031 119.914 -0.064 0.000 2.368 176 V HA 0.241 4.362 4.120 0.001 0.000 0.266 176 V C 0.118 176.110 176.094 -0.171 0.000 1.045 176 V CA -0.346 61.902 62.300 -0.087 0.000 0.899 176 V CB 1.255 33.099 31.823 0.034 0.000 1.006 176 V HN 0.888 nan 8.190 nan 0.000 0.470 177 D N 5.717 125.974 120.400 -0.239 0.000 2.374 177 D HA 0.139 4.780 4.640 0.001 0.000 0.240 177 D C 1.097 177.210 176.300 -0.313 0.000 1.229 177 D CA -0.314 53.547 54.000 -0.232 0.000 0.895 177 D CB 1.070 41.748 40.800 -0.203 0.000 1.046 177 D HN 0.336 nan 8.370 nan 0.000 0.498 178 M N 3.346 122.841 119.600 -0.175 0.000 2.435 178 M HA -0.124 4.357 4.480 0.001 0.000 0.262 178 M C 1.608 177.887 176.300 -0.035 0.000 1.065 178 M CA 0.795 56.063 55.300 -0.053 0.000 1.076 178 M CB -0.309 32.309 32.600 0.030 0.000 1.403 178 M HN 0.521 nan 8.290 nan 0.000 0.454 179 L N -1.211 119.950 121.223 -0.104 0.000 2.313 179 L HA 0.004 4.345 4.340 0.001 0.000 0.214 179 L C 2.479 179.280 176.870 -0.114 0.000 1.119 179 L CA 0.555 55.353 54.840 -0.071 0.000 0.809 179 L CB -0.942 41.078 42.059 -0.065 0.000 0.933 179 L HN 0.327 nan 8.230 nan 0.000 0.449 180 G N -0.169 108.478 108.800 -0.255 0.000 2.443 180 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 180 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 180 G C 1.381 176.126 174.900 -0.258 0.000 1.131 180 G CA 0.252 45.176 45.100 -0.294 0.000 0.775 180 G HN 0.238 nan 8.290 nan 0.000 0.547 181 F N 1.284 121.159 119.950 -0.126 0.000 2.134 181 F HA 0.023 4.551 4.527 0.001 0.000 0.299 181 F C 2.904 178.656 175.800 -0.081 0.000 1.097 181 F CA 0.832 58.760 58.000 -0.120 0.000 1.264 181 F CB -0.329 38.582 39.000 -0.148 0.000 1.001 181 F HN 0.190 nan 8.300 nan 0.000 0.479 182 G N -0.250 108.614 108.800 0.106 0.000 2.408 182 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 182 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 182 G C 1.725 176.633 174.900 0.013 0.000 1.150 182 G CA 0.925 46.054 45.100 0.048 0.000 0.776 182 G HN 0.227 nan 8.290 nan 0.000 0.542 183 V N 0.995 120.902 119.914 -0.013 0.000 2.407 183 V HA -0.180 3.941 4.120 0.001 0.000 0.248 183 V C 2.889 178.970 176.094 -0.022 0.000 1.055 183 V CA 1.903 64.187 62.300 -0.026 0.000 1.049 183 V CB -0.330 31.464 31.823 -0.049 0.000 0.662 183 V HN 0.375 nan 8.190 nan 0.000 0.455 184 M N -0.802 118.783 119.600 -0.024 0.000 2.132 184 M HA -0.189 4.292 4.480 0.001 0.000 0.263 184 M C 2.295 178.596 176.300 0.002 0.000 1.065 184 M CA 1.845 57.134 55.300 -0.018 0.000 1.122 184 M CB -0.462 32.126 32.600 -0.021 0.000 1.365 184 M HN 0.224 nan 8.290 nan 0.000 0.411 185 K N -0.172 120.239 120.400 0.019 0.000 2.063 185 K HA -0.228 4.093 4.320 0.001 0.000 0.208 185 K C 2.074 178.683 176.600 0.014 0.000 1.048 185 K CA 1.422 57.722 56.287 0.021 0.000 0.928 185 K CB -0.198 32.318 32.500 0.027 0.000 0.713 185 K HN 0.145 nan 8.250 nan 0.000 0.442 186 Q N 0.186 119.991 119.800 0.009 0.000 2.187 186 Q HA -0.074 4.267 4.340 0.001 0.000 0.199 186 Q C 1.711 177.715 176.000 0.007 0.000 0.957 186 Q CA 1.746 57.553 55.803 0.007 0.000 0.857 186 Q CB 0.136 28.875 28.738 0.003 0.000 0.929 186 Q HN 0.449 nan 8.270 nan 0.000 0.453 187 T N -4.462 110.094 114.554 0.003 0.000 3.044 187 T HA 0.096 4.447 4.350 0.001 0.000 0.250 187 T C 1.249 175.954 174.700 0.009 0.000 1.081 187 T CA 0.306 62.408 62.100 0.003 0.000 1.040 187 T CB -0.173 68.691 68.868 -0.006 0.000 0.962 187 T HN 0.208 nan 8.240 nan 0.000 0.506 188 C N 1.786 121.092 119.300 0.010 0.000 2.863 188 C HA 0.749 5.210 4.460 0.001 0.000 0.284 188 C C 1.838 176.851 174.990 0.039 0.000 1.426 188 C CA -0.667 58.361 59.018 0.015 0.000 1.782 188 C CB -0.976 26.758 27.740 -0.010 0.000 2.554 188 C HN 0.852 nan 8.230 nan 0.000 0.566 189 G N 2.612 111.436 108.800 0.040 0.000 2.176 189 G HA2 -0.321 3.640 3.960 0.001 0.000 0.252 189 G HA3 -0.321 3.640 3.960 0.001 0.000 0.252 189 G C 0.326 175.247 174.900 0.035 0.000 1.024 189 G CA 0.644 45.771 45.100 0.046 0.000 0.755 189 G HN 0.680 nan 8.290 nan 0.000 0.507 190 N N -1.938 116.777 118.700 0.026 0.000 2.721 190 N HA -0.182 4.558 4.740 0.001 0.000 0.249 190 N C 0.592 176.116 175.510 0.024 0.000 1.072 190 N CA 1.300 54.363 53.050 0.022 0.000 0.710 190 N CB -1.313 37.186 38.487 0.019 0.000 0.993 190 N HN 0.886 nan 8.380 nan 0.000 0.547 191 L N -0.185 121.052 121.223 0.024 0.000 2.483 191 L HA 0.206 4.547 4.340 0.001 0.000 0.275 191 L C -1.359 175.521 176.870 0.017 0.000 1.220 191 L CA -1.333 53.519 54.840 0.019 0.000 0.833 191 L CB 0.033 42.096 42.059 0.006 0.000 1.102 191 L HN 0.105 nan 8.230 nan 0.000 0.490 192 P HA -0.002 nan 4.420 nan 0.000 0.263 192 P C -1.000 176.311 177.300 0.019 0.000 1.195 192 P CA 0.120 63.239 63.100 0.031 0.000 0.762 192 P CB 0.419 32.148 31.700 0.049 0.000 0.799 193 V N 5.722 125.655 119.914 0.031 0.000 2.417 193 V HA 0.484 4.605 4.120 0.001 0.000 0.291 193 V C 0.539 176.660 176.094 0.044 0.000 1.024 193 V CA -0.508 61.817 62.300 0.041 0.000 0.861 193 V CB 1.074 32.945 31.823 0.080 0.000 0.985 193 V HN 0.417 nan 8.190 nan 0.000 0.436 194 I N 1.249 121.844 120.570 0.042 0.000 2.846 194 I HA 0.721 4.891 4.170 0.001 0.000 0.307 194 I C -1.502 174.730 176.117 0.191 0.000 1.053 194 I CA -0.788 60.554 61.300 0.070 0.000 1.050 194 I CB 2.409 40.359 38.000 -0.083 0.000 1.239 194 I HN 0.445 nan 8.210 nan 0.000 0.439 195 F N 3.970 123.948 119.950 0.047 0.000 2.403 195 F HA 0.423 4.951 4.527 0.001 0.000 0.355 195 F C -0.514 175.352 175.800 0.109 0.000 1.119 195 F CA -1.358 56.707 58.000 0.109 0.000 1.007 195 F CB 0.959 40.010 39.000 0.086 0.000 1.194 195 F HN 0.564 nan 8.300 nan 0.000 0.443 196 D N 5.715 126.209 120.400 0.157 0.000 2.435 196 D HA 0.130 4.771 4.640 0.001 0.000 0.230 196 D C 1.223 177.363 176.300 -0.267 0.000 1.215 196 D CA 0.034 53.998 54.000 -0.060 0.000 0.947 196 D CB 0.790 41.462 40.800 -0.214 0.000 1.048 196 D HN 0.399 nan 8.370 nan 0.000 0.512 197 V N 1.766 121.384 119.914 -0.493 0.000 2.548 197 V HA -0.108 4.013 4.120 0.001 0.000 0.249 197 V C 2.082 178.014 176.094 -0.270 0.000 1.055 197 V CA 1.229 63.141 62.300 -0.647 0.000 1.065 197 V CB -1.070 30.423 31.823 -0.550 0.000 0.681 197 V HN 0.361 nan 8.190 nan 0.000 0.462 198 T N 0.584 115.005 114.554 -0.223 0.000 2.674 198 T HA -0.177 4.174 4.350 0.001 0.000 0.265 198 T C 1.694 176.254 174.700 -0.234 0.000 1.039 198 T CA 2.552 64.497 62.100 -0.258 0.000 1.150 198 T CB -0.491 68.140 68.868 -0.395 0.000 0.864 198 T HN 0.744 nan 8.240 nan 0.000 0.427 199 H N 0.028 119.112 119.070 0.023 0.000 2.548 199 H HA 0.279 4.836 4.556 0.002 0.000 0.265 199 H C 2.138 177.484 175.328 0.029 0.000 0.969 199 H CA 0.237 56.302 56.048 0.028 0.000 1.155 199 H CB 0.247 30.019 29.762 0.016 0.000 1.394 199 H HN 0.175 nan 8.280 nan 0.000 0.570 200 S N -0.053 115.696 115.700 0.080 0.000 2.527 200 S HA 0.051 4.522 4.470 0.001 0.000 0.222 200 S C 1.610 176.266 174.600 0.093 0.000 0.985 200 S CA 0.284 58.552 58.200 0.113 0.000 0.921 200 S CB 0.287 63.600 63.200 0.188 0.000 0.772 200 S HN 0.295 nan 8.310 nan 0.000 0.529 201 L N -0.038 121.221 121.223 0.059 0.000 2.129 201 L HA 0.215 4.556 4.340 0.001 0.000 0.200 201 L C 0.718 177.632 176.870 0.073 0.000 1.159 201 L CA 0.606 55.480 54.840 0.057 0.000 0.795 201 L CB 0.018 42.095 42.059 0.030 0.000 0.951 201 L HN 0.190 nan 8.230 nan 0.000 0.463 213 G N 1.810 110.625 108.800 0.026 0.000 3.847 213 G HA2 -0.353 3.608 3.960 0.001 0.000 0.224 213 G HA3 -0.353 3.608 3.960 0.001 0.000 0.224 213 G C 1.796 176.714 174.900 0.031 0.000 0.934 213 G CA 2.454 47.570 45.100 0.027 0.000 0.728 213 G HN 1.285 nan 8.290 nan 0.000 1.367 214 R N 0.551 121.067 120.500 0.027 0.000 2.105 214 R HA -0.069 4.272 4.340 0.001 0.000 0.239 214 R C 3.251 179.570 176.300 0.032 0.000 1.135 214 R CA 2.587 58.704 56.100 0.028 0.000 0.967 214 R CB -1.281 29.032 30.300 0.021 0.000 0.861 214 R HN 0.765 nan 8.270 nan 0.000 0.442 215 R N -0.210 120.309 120.500 0.031 0.000 2.092 215 R HA 0.263 4.604 4.340 0.001 0.000 0.231 215 R C 2.638 178.988 176.300 0.083 0.000 1.119 215 R CA 1.767 57.894 56.100 0.045 0.000 0.970 215 R CB -1.469 28.849 30.300 0.030 0.000 0.864 215 R HN 0.663 nan 8.270 nan 0.000 0.440 216 A N 0.449 123.305 122.820 0.061 0.000 2.014 216 A HA -0.097 4.224 4.320 0.001 0.000 0.218 216 A C 2.242 179.861 177.584 0.059 0.000 1.163 216 A CA 1.249 53.320 52.037 0.057 0.000 0.652 216 A CB -0.127 18.895 19.000 0.038 0.000 0.808 216 A HN 0.654 nan 8.150 nan 0.000 0.449 217 Q N -0.643 119.192 119.800 0.058 0.000 2.083 217 Q HA -0.051 4.290 4.340 0.001 0.000 0.198 217 Q C 2.457 178.504 176.000 0.077 0.000 0.969 217 Q CA 1.169 57.007 55.803 0.058 0.000 0.838 217 Q CB -0.313 28.455 28.738 0.049 0.000 0.900 217 Q HN 0.662 nan 8.270 nan 0.000 0.436 218 A N 1.045 123.922 122.820 0.095 0.000 1.902 218 A HA -0.182 4.139 4.320 0.001 0.000 0.217 218 A C 2.056 179.778 177.584 0.230 0.000 1.181 218 A CA 1.148 53.264 52.037 0.132 0.000 0.623 218 A CB -0.574 18.489 19.000 0.105 0.000 0.818 218 A HN 0.327 nan 8.150 nan 0.000 0.443 219 L N -0.111 121.253 121.223 0.235 0.000 2.027 219 L HA -0.131 4.210 4.340 0.001 0.000 0.206 219 L C 1.715 178.579 176.870 -0.010 0.000 1.074 219 L CA 2.473 57.356 54.840 0.071 0.000 0.745 219 L CB -0.601 41.467 42.059 0.014 0.000 0.898 219 L HN 0.299 nan 8.230 nan 0.000 0.433 220 D N -0.643 119.773 120.400 0.027 0.000 2.117 220 D HA -0.189 4.452 4.640 0.001 0.000 0.197 220 D C 2.142 178.474 176.300 0.053 0.000 0.987 220 D CA 1.432 55.444 54.000 0.020 0.000 0.829 220 D CB -0.190 40.628 40.800 0.029 0.000 0.961 220 D HN 0.284 nan 8.370 nan 0.000 0.460 221 L N 0.659 121.938 121.223 0.094 0.000 2.056 221 L HA 0.005 4.346 4.340 0.001 0.000 0.207 221 L C 2.100 179.132 176.870 0.269 0.000 1.078 221 L CA 1.569 56.516 54.840 0.178 0.000 0.749 221 L CB -0.811 41.351 42.059 0.173 0.000 0.901 221 L HN -0.034 nan 8.230 nan 0.000 0.433 222 A N -0.533 122.372 122.820 0.142 0.000 1.877 222 A HA -0.179 4.142 4.320 0.001 0.000 0.216 222 A C 2.264 179.880 177.584 0.053 0.000 1.186 222 A CA 1.989 54.091 52.037 0.109 0.000 0.620 222 A CB -0.906 18.127 19.000 0.055 0.000 0.822 222 A HN 0.470 nan 8.150 nan 0.000 0.443 223 L N -0.768 120.430 121.223 -0.041 0.000 2.012 223 L HA -0.227 4.114 4.340 0.001 0.000 0.210 223 L C 3.128 179.979 176.870 -0.031 0.000 1.073 223 L CA 1.175 55.965 54.840 -0.083 0.000 0.748 223 L CB -0.594 41.406 42.059 -0.099 0.000 0.891 223 L HN 0.451 nan 8.230 nan 0.000 0.431 224 A N 0.252 123.088 122.820 0.026 0.000 1.902 224 A HA -0.142 4.179 4.320 0.001 0.000 0.217 224 A C 2.405 179.991 177.584 0.003 0.000 1.181 224 A CA 1.822 53.875 52.037 0.026 0.000 0.623 224 A CB -1.302 17.733 19.000 0.059 0.000 0.818 224 A HN 0.453 nan 8.150 nan 0.000 0.443 225 G N -1.011 107.824 108.800 0.060 0.000 2.421 225 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 225 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 225 G C 1.410 176.117 174.900 -0.321 0.000 1.171 225 G CA 1.277 46.258 45.100 -0.198 0.000 0.775 225 G HN 0.345 nan 8.290 nan 0.000 0.543 226 M N 1.227 120.741 119.600 -0.144 0.000 2.394 226 M HA 0.210 4.691 4.480 0.001 0.000 0.264 226 M C 2.801 179.002 176.300 -0.166 0.000 1.073 226 M CA 0.432 55.620 55.300 -0.186 0.000 1.111 226 M CB -1.017 31.461 32.600 -0.204 0.000 1.401 226 M HN 0.299 nan 8.290 nan 0.000 0.448 227 A N 0.287 123.029 122.820 -0.131 0.000 2.125 227 A HA -0.091 4.230 4.320 0.001 0.000 0.219 227 A C 2.136 179.661 177.584 -0.098 0.000 1.156 227 A CA 1.889 53.868 52.037 -0.096 0.000 0.671 227 A CB -1.006 17.956 19.000 -0.064 0.000 0.794 227 A HN 0.592 nan 8.150 nan 0.000 0.459 228 T N -4.135 110.328 114.554 -0.153 0.000 3.129 228 T HA 0.220 4.571 4.350 0.001 0.000 0.251 228 T C 0.573 175.192 174.700 -0.135 0.000 1.117 228 T CA 0.403 62.423 62.100 -0.134 0.000 1.034 228 T CB -0.322 68.466 68.868 -0.133 0.000 0.968 228 T HN 0.520 nan 8.240 nan 0.000 0.526 229 R N 0.167 120.581 120.500 -0.143 0.000 2.462 229 R HA -0.075 4.266 4.340 0.001 0.000 0.337 229 R C -1.439 174.797 176.300 -0.107 0.000 1.006 229 R CA -0.013 56.031 56.100 -0.094 0.000 0.677 229 R CB -1.807 28.463 30.300 -0.050 0.000 2.024 229 R HN 0.552 nan 8.270 nan 0.000 0.458 230 L N 1.817 122.972 121.223 -0.113 0.000 2.319 230 L HA 0.652 4.993 4.340 0.001 0.000 0.267 230 L C 1.514 178.404 176.870 0.033 0.000 1.011 230 L CA -0.297 54.487 54.840 -0.093 0.000 0.818 230 L CB 1.630 43.563 42.059 -0.211 0.000 1.316 230 L HN 0.500 nan 8.230 nan 0.000 0.432 231 A N 1.007 123.869 122.820 0.069 0.000 1.930 231 A HA 0.375 4.696 4.320 0.001 0.000 0.217 231 A C 0.862 178.600 177.584 0.257 0.000 1.175 231 A CA 1.417 53.540 52.037 0.142 0.000 0.627 231 A CB -0.276 18.801 19.000 0.128 0.000 0.815 231 A HN 0.867 nan 8.150 nan 0.000 0.443 232 G N -2.536 106.433 108.800 0.281 0.000 2.559 232 G HA2 0.497 4.458 3.960 0.001 0.000 0.291 232 G HA3 0.497 4.458 3.960 0.001 0.000 0.291 232 G C -1.979 173.159 174.900 0.396 0.000 1.424 232 G CA -0.304 45.073 45.100 0.462 0.000 0.786 232 G HN 0.675 nan 8.290 nan 0.000 0.485 233 L N -0.156 121.386 121.223 0.532 0.000 2.410 233 L HA 0.885 5.226 4.340 0.001 0.000 0.270 233 L C -1.817 175.324 176.870 0.452 0.000 0.983 233 L CA -0.973 54.105 54.840 0.395 0.000 0.822 233 L CB 1.860 44.099 42.059 0.301 0.000 1.285 233 L HN 0.528 nan 8.230 nan 0.000 0.409 234 F N 6.864 126.889 119.950 0.125 0.000 2.460 234 F HA 0.750 5.278 4.527 0.001 0.000 0.341 234 F C -1.370 174.427 175.800 -0.005 0.000 1.130 234 F CA -0.736 57.309 58.000 0.074 0.000 0.962 234 F CB 1.246 40.215 39.000 -0.052 0.000 1.171 234 F HN 0.434 nan 8.300 nan 0.000 0.436 235 L N 2.399 123.614 121.223 -0.013 0.000 2.409 235 L HA 0.739 5.080 4.340 0.001 0.000 0.255 235 L C -1.542 175.229 176.870 -0.164 0.000 1.027 235 L CA -0.920 53.888 54.840 -0.054 0.000 0.834 235 L CB 2.166 44.194 42.059 -0.052 0.000 1.426 235 L HN 0.476 nan 8.230 nan 0.000 0.411 236 E N 0.447 120.569 120.200 -0.130 0.000 2.238 236 E HA 0.671 5.022 4.350 0.001 0.000 0.267 236 E C -1.161 175.399 176.600 -0.066 0.000 0.887 236 E CA -0.778 55.556 56.400 -0.109 0.000 0.769 236 E CB 2.242 31.869 29.700 -0.122 0.000 1.187 236 E HN 0.856 nan 8.360 nan 0.000 0.416 237 S N 1.497 117.198 115.700 0.002 0.000 2.664 237 S HA 0.539 5.010 4.470 0.001 0.000 0.304 237 S C -0.543 174.002 174.600 -0.092 0.000 1.099 237 S CA -0.711 57.496 58.200 0.012 0.000 1.003 237 S CB 1.305 64.570 63.200 0.109 0.000 1.092 237 S HN 0.508 nan 8.310 nan 0.000 0.525 252 L N 3.848 125.040 121.223 -0.052 0.000 2.490 252 L HA 0.474 4.815 4.340 0.001 0.000 0.274 252 L C -2.040 174.797 176.870 -0.056 0.000 1.201 252 L CA -0.754 54.010 54.840 -0.127 0.000 0.869 252 L CB 0.325 42.192 42.059 -0.320 0.000 1.123 252 L HN 0.488 nan 8.230 nan 0.000 0.484 253 P HA 0.009 nan 4.420 nan 0.000 0.271 253 P C 0.299 177.526 177.300 -0.121 0.000 1.220 253 P CA -0.302 62.776 63.100 -0.038 0.000 0.768 253 P CB 0.789 32.463 31.700 -0.043 0.000 0.848 254 L N 3.962 125.171 121.223 -0.023 0.000 2.131 254 L HA -0.164 4.177 4.340 0.001 0.000 0.210 254 L C 2.172 179.032 176.870 -0.018 0.000 1.092 254 L CA 1.843 56.651 54.840 -0.053 0.000 0.759 254 L CB -1.286 40.753 42.059 -0.034 0.000 0.903 254 L HN 0.533 nan 8.230 nan 0.000 0.435 255 H N -1.965 117.071 119.070 -0.056 0.000 2.555 255 H HA 0.038 4.595 4.556 0.001 0.000 0.269 255 H C 1.370 176.718 175.328 0.034 0.000 0.988 255 H CA 0.663 56.691 56.048 -0.033 0.000 1.178 255 H CB -0.157 29.560 29.762 -0.074 0.000 1.373 255 H HN 0.399 nan 8.280 nan 0.000 0.588 256 L N 0.888 121.833 121.223 -0.463 0.000 2.769 256 L HA 0.083 4.424 4.340 0.001 0.000 0.240 256 L C 1.975 178.779 176.870 -0.110 0.000 1.163 256 L CA -0.188 54.466 54.840 -0.310 0.000 0.962 256 L CB 0.309 42.130 42.059 -0.396 0.000 1.258 256 L HN 0.092 nan 8.230 nan 0.000 0.513 257 L N 0.299 121.462 121.223 -0.101 0.000 2.046 257 L HA -0.189 4.152 4.340 0.001 0.000 0.208 257 L C 2.370 179.232 176.870 -0.014 0.000 1.077 257 L CA 1.962 56.739 54.840 -0.105 0.000 0.747 257 L CB -0.219 41.691 42.059 -0.248 0.000 0.896 257 L HN 0.365 nan 8.230 nan 0.000 0.432 258 E N -0.818 119.365 120.200 -0.028 0.000 2.077 258 E HA -0.302 4.049 4.350 0.001 0.000 0.193 258 E C 1.865 178.488 176.600 0.038 0.000 0.989 258 E CA 1.546 57.940 56.400 -0.011 0.000 0.800 258 E CB -0.165 29.528 29.700 -0.011 0.000 0.746 258 E HN 0.673 nan 8.360 nan 0.000 0.452 259 D N -0.810 119.618 120.400 0.047 0.000 2.117 259 D HA -0.184 4.456 4.640 0.001 0.000 0.198 259 D C 1.723 178.071 176.300 0.079 0.000 0.982 259 D CA 1.047 55.077 54.000 0.049 0.000 0.828 259 D CB -0.223 40.600 40.800 0.039 0.000 0.967 259 D HN 0.267 nan 8.370 nan 0.000 0.464 260 F N 0.654 120.580 119.950 -0.040 0.000 2.075 260 F HA -0.067 4.461 4.527 0.001 0.000 0.297 260 F C 1.947 177.743 175.800 -0.007 0.000 1.113 260 F CA 1.315 59.296 58.000 -0.031 0.000 1.218 260 F CB -0.192 38.783 39.000 -0.041 0.000 0.984 260 F HN -0.033 nan 8.300 nan 0.000 0.472 261 L N -0.036 121.347 121.223 0.266 0.000 2.131 261 L HA -0.231 4.110 4.340 0.001 0.000 0.210 261 L C 2.435 179.357 176.870 0.087 0.000 1.092 261 L CA 1.130 56.090 54.840 0.200 0.000 0.759 261 L CB -0.703 41.488 42.059 0.220 0.000 0.903 261 L HN 0.245 nan 8.230 nan 0.000 0.435 262 I N -0.292 120.303 120.570 0.041 0.000 2.264 262 I HA -0.305 3.866 4.170 0.001 0.000 0.248 262 I C 2.714 178.815 176.117 -0.027 0.000 1.111 262 I CA 1.397 62.707 61.300 0.015 0.000 1.382 262 I CB -0.170 37.834 38.000 0.007 0.000 1.060 262 I HN 0.213 nan 8.210 nan 0.000 0.418 263 R N 0.031 120.477 120.500 -0.090 0.000 2.093 263 R HA -0.044 4.296 4.340 0.001 0.000 0.224 263 R C 2.200 178.385 176.300 -0.191 0.000 1.101 263 R CA 0.933 56.946 56.100 -0.145 0.000 0.979 263 R CB -0.055 30.124 30.300 -0.201 0.000 0.877 263 R HN 0.243 nan 8.270 nan 0.000 0.441 264 I N 1.260 121.675 120.570 -0.258 0.000 2.252 264 I HA -0.222 3.949 4.170 0.001 0.000 0.245 264 I C 2.297 178.295 176.117 -0.198 0.000 1.102 264 I CA 1.395 62.500 61.300 -0.325 0.000 1.385 264 I CB -0.863 36.872 38.000 -0.442 0.000 1.064 264 I HN 0.152 nan 8.210 nan 0.000 0.414 265 K N 1.226 121.640 120.400 0.023 0.000 2.057 265 K HA -0.160 4.161 4.320 0.001 0.000 0.207 265 K C 2.233 178.869 176.600 0.059 0.000 1.049 265 K CA 1.531 57.924 56.287 0.175 0.000 0.931 265 K CB 0.008 32.627 32.500 0.198 0.000 0.714 265 K HN 0.233 nan 8.250 nan 0.000 0.440 266 A N 1.625 124.446 122.820 0.002 0.000 1.865 266 A HA -0.204 4.117 4.320 0.001 0.000 0.217 266 A C 2.150 179.719 177.584 -0.024 0.000 1.191 266 A CA 1.705 53.735 52.037 -0.011 0.000 0.623 266 A CB -0.782 18.201 19.000 -0.030 0.000 0.826 266 A HN 0.469 nan 8.150 nan 0.000 0.444 267 L N -0.717 120.470 121.223 -0.060 0.000 2.056 267 L HA -0.177 4.163 4.340 0.001 0.000 0.207 267 L C 2.232 179.067 176.870 -0.058 0.000 1.078 267 L CA 2.427 57.224 54.840 -0.071 0.000 0.749 267 L CB -0.361 41.633 42.059 -0.110 0.000 0.901 267 L HN 0.518 nan 8.230 nan 0.000 0.433 268 D N -0.283 120.080 120.400 -0.062 0.000 2.117 268 D HA -0.233 4.408 4.640 0.001 0.000 0.197 268 D C 1.715 178.038 176.300 0.039 0.000 0.987 268 D CA 1.488 55.481 54.000 -0.012 0.000 0.829 268 D CB 0.075 40.911 40.800 0.060 0.000 0.961 268 D HN 0.333 nan 8.370 nan 0.000 0.460 269 D N -0.392 120.038 120.400 0.050 0.000 2.144 269 D HA -0.121 4.519 4.640 0.001 0.000 0.200 269 D C 2.056 178.367 176.300 0.019 0.000 0.978 269 D CA 0.379 54.406 54.000 0.044 0.000 0.833 269 D CB -0.372 40.453 40.800 0.042 0.000 0.961 269 D HN 0.234 nan 8.370 nan 0.000 0.470 270 L N 0.741 121.967 121.223 0.005 0.000 1.994 270 L HA -0.149 4.191 4.340 0.001 0.000 0.208 270 L C 2.035 178.902 176.870 -0.006 0.000 1.071 270 L CA 1.445 56.283 54.840 -0.004 0.000 0.745 270 L CB -0.445 41.606 42.059 -0.014 0.000 0.892 270 L HN -0.040 nan 8.230 nan 0.000 0.431 271 I N -0.267 120.297 120.570 -0.011 0.000 2.226 271 I HA -0.223 3.948 4.170 0.001 0.000 0.245 271 I C 2.335 178.449 176.117 -0.005 0.000 1.100 271 I CA 1.249 62.539 61.300 -0.015 0.000 1.374 271 I CB -1.220 36.761 38.000 -0.031 0.000 1.057 271 I HN 0.338 nan 8.210 nan 0.000 0.413 272 K N 0.766 121.170 120.400 0.007 0.000 2.288 272 K HA -0.019 4.302 4.320 0.001 0.000 0.201 272 K C 2.027 178.634 176.600 0.012 0.000 1.048 272 K CA 1.166 57.462 56.287 0.016 0.000 0.956 272 K CB -0.237 32.284 32.500 0.035 0.000 0.746 272 K HN 0.421 nan 8.250 nan 0.000 0.461 273 S N 0.146 115.852 115.700 0.010 0.000 2.527 273 S HA -0.014 4.457 4.470 0.001 0.000 0.222 273 S C 0.624 175.226 174.600 0.004 0.000 0.985 273 S CA -0.075 58.129 58.200 0.008 0.000 0.921 273 S CB 0.009 63.213 63.200 0.007 0.000 0.772 273 S HN 0.219 nan 8.310 nan 0.000 0.529 274 Q N 2.483 122.284 119.800 0.001 0.000 2.293 274 Q HA 0.517 4.858 4.340 0.001 0.000 0.261 274 Q C -2.746 173.254 176.000 -0.001 0.000 0.960 274 Q CA -2.615 53.188 55.803 -0.001 0.000 0.882 274 Q CB 1.455 30.190 28.738 -0.004 0.000 1.275 274 Q HN 0.255 nan 8.270 nan 0.000 0.445 275 P HA 0.112 nan 4.420 nan 0.000 0.274 275 P C -0.403 176.896 177.300 -0.001 0.000 1.231 275 P CA -0.291 62.809 63.100 0.000 0.000 0.790 275 P CB 0.734 32.435 31.700 0.001 0.000 0.951 276 I N 1.410 121.979 120.570 -0.001 0.000 2.775 276 I HA -0.091 4.080 4.170 0.001 0.000 0.290 276 I C 1.168 177.284 176.117 -0.002 0.000 1.203 276 I CA 0.482 61.781 61.300 -0.002 0.000 1.433 276 I CB -0.218 37.782 38.000 -0.001 0.000 1.354 276 I HN 0.287 nan 8.210 nan 0.000 0.579 277 L N 0.000 121.221 121.223 -0.003 0.000 2.949 277 L HA 0.000 4.341 4.340 0.001 0.000 0.249 277 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 277 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502