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 2o5j_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N -0.808 120.416 121.223 0.002 0.000 2.688 2 L HA 0.190 4.530 4.340 0.000 0.000 0.216 2 L C 1.177 178.049 176.870 0.004 0.000 1.036 2 L CA 0.435 55.277 54.840 0.003 0.000 0.906 2 L CB 0.185 42.246 42.059 0.002 0.000 1.501 2 L HN 0.915 nan 8.230 nan 0.000 0.489 3 D N -0.158 120.244 120.400 0.004 0.000 2.041 3 D HA -0.092 4.548 4.640 0.000 0.000 0.263 3 D C 1.824 178.128 176.300 0.007 0.000 1.038 3 D CA 1.639 55.642 54.000 0.005 0.000 0.903 3 D CB 0.093 40.896 40.800 0.004 0.000 1.013 3 D HN -0.089 nan 8.370 nan 0.000 0.408 4 S N -1.375 114.329 115.700 0.007 0.000 2.446 4 S HA 0.053 4.523 4.470 0.000 0.000 0.225 4 S C 1.662 176.269 174.600 0.012 0.000 1.016 4 S CA 0.411 58.617 58.200 0.011 0.000 0.943 4 S CB 0.002 63.208 63.200 0.011 0.000 0.786 4 S HN 0.124 nan 8.310 nan 0.000 0.508 5 K N 1.138 121.543 120.400 0.009 0.000 2.211 5 K HA 0.288 4.608 4.320 0.000 0.000 0.201 5 K C 1.682 178.287 176.600 0.008 0.000 1.052 5 K CA 0.214 56.506 56.287 0.007 0.000 0.973 5 K CB -0.406 32.095 32.500 0.002 0.000 0.766 5 K HN 0.137 nan 8.250 nan 0.000 0.466 6 L N 1.509 122.737 121.223 0.008 0.000 2.083 6 L HA -0.045 4.295 4.340 0.000 0.000 0.209 6 L C 0.849 177.728 176.870 0.014 0.000 1.083 6 L CA 1.533 56.379 54.840 0.009 0.000 0.752 6 L CB -0.325 41.739 42.059 0.007 0.000 0.899 6 L HN -0.022 nan 8.230 nan 0.000 0.433 7 K N 0.776 121.185 120.400 0.014 0.000 2.360 7 K HA 0.224 4.545 4.320 0.000 0.000 0.225 7 K C -0.586 176.029 176.600 0.024 0.000 1.246 7 K CA 0.173 56.471 56.287 0.018 0.000 1.198 7 K CB -0.534 31.976 32.500 0.016 0.000 1.348 7 K HN 0.305 nan 8.250 nan 0.000 0.232 8 A N 3.212 126.048 122.820 0.026 0.000 2.356 8 A HA 0.512 4.832 4.320 0.000 0.000 0.323 8 A C -2.555 175.056 177.584 0.045 0.000 1.119 8 A CA -1.864 50.192 52.037 0.032 0.000 0.790 8 A CB 0.758 19.772 19.000 0.023 0.000 1.273 8 A HN 0.395 nan 8.150 nan 0.000 0.452 9 P HA 0.074 nan 4.420 nan 0.000 0.253 9 P C -0.501 176.863 177.300 0.106 0.000 1.170 9 P CA 0.388 63.536 63.100 0.079 0.000 0.806 9 P CB 0.017 31.772 31.700 0.092 0.000 0.775 10 V N 6.248 126.213 119.914 0.084 0.000 2.377 10 V HA -0.018 4.102 4.120 0.000 0.000 0.254 10 V C 0.593 176.761 176.094 0.124 0.000 1.060 10 V CA 0.012 62.368 62.300 0.093 0.000 1.068 10 V CB -1.262 30.592 31.823 0.051 0.000 1.113 10 V HN 0.403 nan 8.190 nan 0.000 0.484 11 F N 5.752 125.712 119.950 0.016 0.000 2.490 11 F HA 0.298 4.825 4.527 -0.000 0.000 0.357 11 F C 1.038 176.869 175.800 0.051 0.000 1.166 11 F CA -0.068 57.950 58.000 0.031 0.000 1.116 11 F CB 0.483 39.490 39.000 0.012 0.000 1.171 11 F HN 0.556 nan 8.300 nan 0.000 0.576 12 T N 3.572 118.057 114.554 -0.114 0.000 2.824 12 T HA 0.752 5.102 4.350 0.000 0.000 0.280 12 T C -0.785 173.853 174.700 -0.103 0.000 0.995 12 T CA -0.742 61.327 62.100 -0.052 0.000 1.009 12 T CB 1.446 70.282 68.868 -0.054 0.000 0.955 12 T HN 0.224 nan 8.240 nan 0.000 0.452 13 V N 3.678 123.589 119.914 -0.006 0.000 2.680 13 V HA 0.687 4.807 4.120 0.000 0.000 0.309 13 V C -0.058 175.958 176.094 -0.129 0.000 1.052 13 V CA -1.057 61.231 62.300 -0.020 0.000 0.908 13 V CB 2.064 34.025 31.823 0.229 0.000 1.001 13 V HN 0.944 nan 8.190 nan 0.000 0.431 14 R N 1.494 121.820 120.500 -0.290 0.000 2.797 14 R HA 0.478 4.818 4.340 0.000 0.000 0.274 14 R C -0.973 175.108 176.300 -0.365 0.000 1.652 14 R CA -0.199 55.733 56.100 -0.279 0.000 1.175 14 R CB 1.791 31.921 30.300 -0.283 0.000 1.283 14 R HN 0.759 nan 8.270 nan 0.000 0.513 15 T N 1.289 115.695 114.554 -0.246 0.000 2.812 15 T HA 0.315 4.665 4.350 0.000 0.000 0.282 15 T C -0.962 173.665 174.700 -0.122 0.000 0.990 15 T CA -0.547 61.427 62.100 -0.210 0.000 0.960 15 T CB 1.202 69.999 68.868 -0.119 0.000 0.948 15 T HN 0.220 nan 8.240 nan 0.000 0.438 16 Q N 2.881 122.611 119.800 -0.115 0.000 2.348 16 Q HA 0.566 4.906 4.340 0.000 0.000 0.265 16 Q C 0.718 176.721 176.000 0.004 0.000 0.998 16 Q CA 0.214 55.982 55.803 -0.058 0.000 0.831 16 Q CB 1.279 29.967 28.738 -0.084 0.000 1.251 16 Q HN 1.258 nan 8.270 nan 0.000 0.456 17 G N 2.653 111.463 108.800 0.017 0.000 2.645 17 G HA2 -0.330 3.630 3.960 0.000 0.000 0.239 17 G HA3 -0.330 3.630 3.960 0.000 0.000 0.239 17 G C 0.066 174.997 174.900 0.052 0.000 1.331 17 G CA -0.069 45.056 45.100 0.041 0.000 0.890 17 G HN 0.634 nan 8.290 nan 0.000 0.572 18 R N 0.173 120.713 120.500 0.066 0.000 2.397 18 R HA 0.336 4.676 4.340 0.000 0.000 0.241 18 R C 1.838 178.194 176.300 0.093 0.000 0.914 18 R CA 0.886 57.031 56.100 0.074 0.000 1.071 18 R CB 0.476 30.814 30.300 0.064 0.000 1.116 18 R HN 0.569 nan 8.270 nan 0.000 0.524 19 E N -0.527 119.737 120.200 0.107 0.000 2.094 19 E HA 0.024 4.374 4.350 0.000 0.000 0.193 19 E C -0.282 176.399 176.600 0.136 0.000 0.950 19 E CA 0.581 57.065 56.400 0.140 0.000 0.842 19 E CB 0.127 29.926 29.700 0.165 0.000 0.816 19 E HN 0.190 nan 8.360 nan 0.000 0.465 20 Y N -0.076 120.195 120.300 -0.048 0.000 2.361 20 Y HA 0.574 5.124 4.550 0.000 0.000 0.332 20 Y C -0.277 175.474 175.900 -0.248 0.000 1.101 20 Y CA -0.835 57.124 58.100 -0.234 0.000 1.137 20 Y CB 1.645 39.946 38.460 -0.265 0.000 1.207 20 Y HN 0.056 nan 8.280 nan 0.000 0.463 21 G N 5.223 114.103 108.800 0.134 0.000 2.417 21 G HA2 0.149 4.109 3.960 0.000 0.000 0.282 21 G HA3 0.149 4.109 3.960 0.000 0.000 0.282 21 G C -1.914 172.618 174.900 -0.614 0.000 1.388 21 G CA -0.645 44.265 45.100 -0.317 0.000 1.276 21 G HN 0.643 nan 8.290 nan 0.000 0.602 22 E N 1.194 120.958 120.200 -0.726 0.000 2.313 22 E HA 0.636 4.986 4.350 0.000 0.000 0.272 22 E C -1.080 174.972 176.600 -0.914 0.000 1.038 22 E CA -0.551 55.487 56.400 -0.604 0.000 0.863 22 E CB 0.931 30.360 29.700 -0.451 0.000 1.060 22 E HN 0.225 nan 8.360 nan 0.000 0.402 23 F N 2.701 122.560 119.950 -0.152 0.000 2.745 23 F HA 0.257 4.784 4.527 0.000 0.000 0.343 23 F C -0.631 174.996 175.800 -0.288 0.000 1.196 23 F CA -0.706 57.129 58.000 -0.276 0.000 1.021 23 F CB 1.353 40.187 39.000 -0.276 0.000 1.297 23 F HN 0.126 nan 8.300 nan 0.000 0.486 24 V N 4.710 124.530 119.914 -0.158 0.000 2.539 24 V HA 0.584 4.704 4.120 0.000 0.000 0.292 24 V C -0.615 175.366 176.094 -0.189 0.000 1.045 24 V CA -0.734 61.486 62.300 -0.133 0.000 0.945 24 V CB 2.038 33.802 31.823 -0.099 0.000 0.993 24 V HN 0.611 nan 8.190 nan 0.000 0.464 25 L N 4.764 125.927 121.223 -0.100 0.000 2.596 25 L HA 0.662 5.002 4.340 0.000 0.000 0.265 25 L C -0.851 176.022 176.870 0.005 0.000 0.962 25 L CA 0.159 54.971 54.840 -0.046 0.000 0.891 25 L CB 1.231 43.279 42.059 -0.017 0.000 1.248 25 L HN 0.841 nan 8.230 nan 0.000 0.410 26 E N 5.492 125.704 120.200 0.020 0.000 2.412 26 E HA 0.591 4.941 4.350 0.000 0.000 0.279 26 E C -3.088 173.532 176.600 0.034 0.000 0.984 26 E CA -1.907 54.510 56.400 0.028 0.000 0.788 26 E CB 2.952 32.662 29.700 0.017 0.000 1.277 26 E HN 0.260 nan 8.360 nan 0.000 0.455 27 P HA 0.453 nan 4.420 nan 0.000 0.278 27 P C -0.843 176.490 177.300 0.054 0.000 1.258 27 P CA -0.450 62.672 63.100 0.036 0.000 0.811 27 P CB 0.763 32.480 31.700 0.027 0.000 1.063 28 L N 0.808 122.068 121.223 0.061 0.000 2.370 28 L HA 0.381 4.721 4.340 0.000 0.000 0.266 28 L C 0.996 177.908 176.870 0.070 0.000 1.002 28 L CA -0.990 53.914 54.840 0.108 0.000 0.818 28 L CB 1.708 43.845 42.059 0.131 0.000 1.325 28 L HN 0.306 nan 8.230 nan 0.000 0.418 29 E N 0.961 121.209 120.200 0.081 0.000 4.520 29 E HA 0.016 4.366 4.350 0.000 0.000 0.569 29 E C -0.053 176.408 176.600 -0.233 0.000 1.225 29 E CA 0.038 56.372 56.400 -0.110 0.000 3.810 29 E CB 0.211 29.779 29.700 -0.221 0.000 1.842 29 E HN 0.268 nan 8.360 nan 0.000 0.397 30 R N -0.543 119.701 120.500 -0.427 0.000 2.254 30 R HA 0.317 4.657 4.340 0.000 0.000 0.318 30 R C 0.246 176.313 176.300 -0.389 0.000 1.031 30 R CA 0.637 56.545 56.100 -0.320 0.000 0.905 30 R CB 0.354 30.505 30.300 -0.249 0.000 1.050 30 R HN 0.586 nan 8.270 nan 0.000 0.456 31 G N 4.055 112.769 108.800 -0.144 0.000 2.341 31 G HA2 -0.299 3.661 3.960 0.000 0.000 0.292 31 G HA3 -0.299 3.661 3.960 0.000 0.000 0.292 31 G C 0.390 175.365 174.900 0.126 0.000 1.021 31 G CA 0.787 45.875 45.100 -0.019 0.000 0.905 31 G HN 0.696 nan 8.290 nan 0.000 0.508 32 F N -0.558 119.382 119.950 -0.018 0.000 2.656 32 F HA 0.156 4.683 4.527 -0.000 0.000 0.291 32 F C 2.652 178.404 175.800 -0.080 0.000 1.122 32 F CA 0.234 58.209 58.000 -0.040 0.000 1.427 32 F CB 0.252 39.232 39.000 -0.033 0.000 1.125 32 F HN 0.335 nan 8.300 nan 0.000 0.583 33 G N -0.048 108.819 108.800 0.111 0.000 2.442 33 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 33 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 33 G C 1.640 176.395 174.900 -0.241 0.000 1.141 33 G CA 1.045 46.119 45.100 -0.044 0.000 0.763 33 G HN 0.268 nan 8.290 nan 0.000 0.554 34 V N 0.768 120.633 119.914 -0.081 0.000 2.591 34 V HA -0.072 4.048 4.120 0.000 0.000 0.249 34 V C 2.962 179.000 176.094 -0.092 0.000 1.053 34 V CA 2.545 64.797 62.300 -0.080 0.000 1.068 34 V CB -0.510 31.436 31.823 0.205 0.000 0.689 34 V HN 0.408 nan 8.190 nan 0.000 0.462 35 T N 0.817 115.369 114.554 -0.002 0.000 2.881 35 T HA -0.065 4.285 4.350 0.000 0.000 0.270 35 T C 1.641 176.280 174.700 -0.102 0.000 1.068 35 T CA 1.852 63.952 62.100 -0.000 0.000 1.131 35 T CB -0.120 68.789 68.868 0.070 0.000 0.871 35 T HN 0.444 nan 8.240 nan 0.000 0.479 36 L N 0.034 121.152 121.223 -0.174 0.000 2.269 36 L HA 0.303 4.643 4.340 0.000 0.000 0.200 36 L C 3.082 179.804 176.870 -0.248 0.000 1.069 36 L CA 0.769 55.495 54.840 -0.191 0.000 0.804 36 L CB -1.173 40.781 42.059 -0.175 0.000 0.987 36 L HN 0.257 nan 8.230 nan 0.000 0.468 37 G N 0.464 108.957 108.800 -0.511 0.000 2.476 37 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 37 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 37 G C 1.349 176.072 174.900 -0.295 0.000 1.164 37 G CA 1.147 45.786 45.100 -0.768 0.000 0.768 37 G HN 0.366 nan 8.290 nan 0.000 0.560 38 N N 0.867 119.500 118.700 -0.111 0.000 2.106 38 N HA -0.059 4.681 4.740 0.000 0.000 0.188 38 N C -0.284 175.302 175.510 0.127 0.000 1.029 38 N CA 1.092 54.308 53.050 0.277 0.000 0.848 38 N CB -0.279 38.386 38.487 0.298 0.000 1.007 38 N HN 0.157 nan 8.380 nan 0.000 0.423 39 P HA -0.122 nan 4.420 nan 0.000 0.215 39 P C 1.673 178.999 177.300 0.042 0.000 1.157 39 P CA 0.942 64.064 63.100 0.035 0.000 0.868 39 P CB -0.063 31.636 31.700 -0.002 0.000 0.788 40 L N -1.214 120.020 121.223 0.020 0.000 2.079 40 L HA -0.212 4.128 4.340 0.000 0.000 0.210 40 L C 2.763 179.681 176.870 0.081 0.000 1.081 40 L CA 1.632 56.492 54.840 0.033 0.000 0.752 40 L CB -0.569 41.494 42.059 0.008 0.000 0.896 40 L HN -0.033 nan 8.230 nan 0.000 0.433 41 R N 0.023 120.598 120.500 0.125 0.000 2.070 41 R HA -0.178 4.162 4.340 0.000 0.000 0.233 41 R C 2.456 178.828 176.300 0.119 0.000 1.137 41 R CA 1.500 57.695 56.100 0.159 0.000 0.945 41 R CB -0.109 30.332 30.300 0.235 0.000 0.845 41 R HN 0.224 nan 8.270 nan 0.000 0.430 42 R N 0.082 120.646 120.500 0.107 0.000 2.127 42 R HA -0.104 4.236 4.340 0.000 0.000 0.238 42 R C 2.186 178.533 176.300 0.078 0.000 1.134 42 R CA 1.278 57.429 56.100 0.085 0.000 0.975 42 R CB -0.101 30.244 30.300 0.075 0.000 0.865 42 R HN 0.295 nan 8.270 nan 0.000 0.447 43 I N 0.459 121.075 120.570 0.075 0.000 2.193 43 I HA -0.234 3.936 4.170 0.000 0.000 0.240 43 I C 2.205 178.367 176.117 0.076 0.000 1.084 43 I CA 1.159 62.502 61.300 0.073 0.000 1.365 43 I CB -0.801 37.236 38.000 0.061 0.000 1.064 43 I HN 0.196 nan 8.210 nan 0.000 0.410 44 L N 0.302 121.573 121.223 0.080 0.000 2.189 44 L HA -0.230 4.110 4.340 0.000 0.000 0.214 44 L C 2.467 179.393 176.870 0.093 0.000 1.097 44 L CA 1.279 56.172 54.840 0.089 0.000 0.764 44 L CB -0.420 41.703 42.059 0.107 0.000 0.900 44 L HN 0.228 nan 8.230 nan 0.000 0.436 45 L N -1.933 119.345 121.223 0.091 0.000 2.316 45 L HA -0.021 4.319 4.340 0.000 0.000 0.207 45 L C 2.602 179.524 176.870 0.086 0.000 1.070 45 L CA 1.091 55.983 54.840 0.087 0.000 0.820 45 L CB -0.201 41.905 42.059 0.078 0.000 0.992 45 L HN 0.247 nan 8.230 nan 0.000 0.466 46 S N -2.294 113.457 115.700 0.084 0.000 2.412 46 S HA -0.005 4.465 4.470 0.000 0.000 0.223 46 S C 1.979 176.635 174.600 0.094 0.000 1.048 46 S CA 0.742 58.995 58.200 0.088 0.000 0.954 46 S CB -0.255 62.992 63.200 0.079 0.000 0.840 46 S HN 0.206 nan 8.310 nan 0.000 0.503 47 S N 1.849 117.601 115.700 0.086 0.000 2.377 47 S HA 0.315 4.785 4.470 0.000 0.000 0.223 47 S C 0.811 175.451 174.600 0.067 0.000 1.030 47 S CA 0.134 58.383 58.200 0.081 0.000 0.970 47 S CB -0.564 62.686 63.200 0.084 0.000 0.830 47 S HN 0.476 nan 8.310 nan 0.000 0.473 48 I N 4.425 125.033 120.570 0.064 0.000 2.752 48 I HA 0.046 4.216 4.170 0.000 0.000 0.289 48 I C -2.003 174.141 176.117 0.045 0.000 1.197 48 I CA -1.253 60.077 61.300 0.048 0.000 1.432 48 I CB 0.212 38.245 38.000 0.055 0.000 1.359 48 I HN 0.120 nan 8.210 nan 0.000 0.571 49 P HA 0.427 nan 4.420 nan 0.000 0.282 49 P C -0.310 176.968 177.300 -0.036 0.000 1.259 49 P CA -0.123 62.952 63.100 -0.042 0.000 0.826 49 P CB 2.281 33.932 31.700 -0.082 0.000 1.064 50 G N 0.358 109.119 108.800 -0.065 0.000 2.791 50 G HA2 0.615 4.575 3.960 0.000 0.000 0.158 50 G HA3 0.615 4.575 3.960 0.000 0.000 0.158 50 G C -1.141 173.750 174.900 -0.015 0.000 1.193 50 G CA -0.182 44.903 45.100 -0.025 0.000 1.032 50 G HN 0.743 nan 8.290 nan 0.000 0.557 51 T N -2.759 111.852 114.554 0.095 0.000 2.896 51 T HA 0.918 5.268 4.350 0.000 0.000 0.297 51 T C -0.572 174.234 174.700 0.176 0.000 1.108 51 T CA 0.170 62.330 62.100 0.100 0.000 1.004 51 T CB 1.842 70.551 68.868 -0.266 0.000 1.159 51 T HN 2.333 nan 8.240 nan 0.000 0.499 52 A N 0.892 123.798 122.820 0.143 0.000 2.583 52 A HA 0.617 4.937 4.320 0.000 0.000 0.292 52 A C -0.998 176.568 177.584 -0.030 0.000 1.045 52 A CA -0.867 51.144 52.037 -0.042 0.000 0.672 52 A CB 0.954 19.762 19.000 -0.321 0.000 1.283 52 A HN 1.135 nan 8.150 nan 0.000 0.419 53 V N 2.356 122.235 119.914 -0.060 0.000 2.421 53 V HA 0.212 4.332 4.120 0.000 0.000 0.271 53 V C 1.283 177.327 176.094 -0.083 0.000 1.031 53 V CA 1.150 63.425 62.300 -0.041 0.000 1.032 53 V CB 0.236 32.047 31.823 -0.020 0.000 1.009 53 V HN 1.017 nan 8.190 nan 0.000 0.477 54 T N 2.011 116.518 114.554 -0.077 0.000 3.009 54 T HA 0.080 4.430 4.350 0.000 0.000 0.258 54 T C 0.744 175.391 174.700 -0.087 0.000 1.063 54 T CA 0.781 62.778 62.100 -0.172 0.000 1.139 54 T CB 0.285 69.047 68.868 -0.176 0.000 0.890 54 T HN 0.608 nan 8.240 nan 0.000 0.471 55 S N -0.320 115.371 115.700 -0.014 0.000 2.588 55 S HA 0.644 5.114 4.470 0.000 0.000 0.269 55 S C -2.019 172.615 174.600 0.056 0.000 1.157 55 S CA -0.682 57.542 58.200 0.041 0.000 0.824 55 S CB 1.687 64.918 63.200 0.052 0.000 1.126 55 S HN 0.020 nan 8.310 nan 0.000 0.464 56 V N 2.688 122.650 119.914 0.081 0.000 2.971 56 V HA 0.619 4.739 4.120 0.000 0.000 0.309 56 V C -1.802 174.384 176.094 0.152 0.000 1.130 56 V CA -0.699 61.658 62.300 0.095 0.000 0.964 56 V CB 1.950 33.805 31.823 0.052 0.000 1.029 56 V HN 0.886 nan 8.190 nan 0.000 0.427 57 Y N 4.869 125.186 120.300 0.028 0.000 2.322 57 Y HA 0.662 5.212 4.550 -0.000 0.000 0.324 57 Y C -0.773 175.139 175.900 0.020 0.000 1.027 57 Y CA -1.121 56.992 58.100 0.022 0.000 1.179 57 Y CB 1.130 39.603 38.460 0.020 0.000 1.136 57 Y HN 0.526 nan 8.280 nan 0.000 0.449 58 I N 4.897 125.036 120.570 -0.718 0.000 2.395 58 I HA 0.238 4.408 4.170 0.000 0.000 0.289 58 I C 1.259 176.679 176.117 -1.162 0.000 1.023 58 I CA -0.262 60.634 61.300 -0.673 0.000 1.350 58 I CB 1.406 39.205 38.000 -0.334 0.000 1.409 58 I HN 0.835 nan 8.210 nan 0.000 0.507 59 E N 3.541 123.316 120.200 -0.708 0.000 2.023 59 E HA -0.247 4.103 4.350 0.000 0.000 0.196 59 E C 0.624 177.112 176.600 -0.188 0.000 1.003 59 E CA 2.100 58.283 56.400 -0.361 0.000 0.809 59 E CB 0.288 29.970 29.700 -0.029 0.000 0.755 59 E HN 0.697 nan 8.360 nan 0.000 0.449 60 D N -0.445 119.865 120.400 -0.151 0.000 2.349 60 D HA 0.054 4.694 4.640 0.000 0.000 0.215 60 D C -0.428 175.806 176.300 -0.110 0.000 1.016 60 D CA 0.093 54.044 54.000 -0.082 0.000 0.870 60 D CB 0.578 41.342 40.800 -0.060 0.000 0.917 60 D HN -0.028 nan 8.370 nan 0.000 0.524 61 V N 1.214 121.020 119.914 -0.180 0.000 2.607 61 V HA 0.166 4.286 4.120 0.000 0.000 0.289 61 V C 1.243 177.266 176.094 -0.119 0.000 1.053 61 V CA -0.157 62.045 62.300 -0.162 0.000 0.996 61 V CB 1.888 33.615 31.823 -0.160 0.000 0.995 61 V HN -0.012 nan 8.190 nan 0.000 0.476 62 L N 3.679 124.819 121.223 -0.138 0.000 2.433 62 L HA 0.280 4.620 4.340 0.000 0.000 0.200 62 L C 1.016 177.900 176.870 0.024 0.000 1.059 62 L CA 0.212 55.018 54.840 -0.056 0.000 0.835 62 L CB -0.097 41.906 42.059 -0.093 0.000 1.076 62 L HN 0.814 nan 8.230 nan 0.000 0.481 63 H N -1.414 117.696 119.070 0.067 0.000 2.693 63 H HA 0.246 4.802 4.556 0.000 0.000 0.348 63 H C 0.166 175.529 175.328 0.058 0.000 1.222 63 H CA -0.516 55.594 56.048 0.103 0.000 1.270 63 H CB 1.698 31.561 29.762 0.168 0.000 1.798 63 H HN 0.058 nan 8.280 nan 0.000 0.592 64 E N 0.799 121.146 120.200 0.246 0.000 2.274 64 E HA -0.079 4.271 4.350 0.000 0.000 0.194 64 E C -0.172 176.252 176.600 -0.293 0.000 0.996 64 E CA 0.561 56.891 56.400 -0.117 0.000 0.840 64 E CB -0.007 29.466 29.700 -0.378 0.000 0.772 64 E HN 0.541 nan 8.360 nan 0.000 0.491 65 F N 1.028 121.006 119.950 0.048 0.000 2.819 65 F HA 0.320 4.847 4.527 0.000 0.000 0.294 65 F C 0.526 176.394 175.800 0.114 0.000 1.166 65 F CA -0.401 57.557 58.000 -0.071 0.000 1.374 65 F CB 0.549 39.377 39.000 -0.286 0.000 0.956 65 F HN -0.115 nan 8.300 nan 0.000 0.509 66 S N -0.335 115.636 115.700 0.453 0.000 2.745 66 S HA 0.635 5.105 4.470 0.000 0.000 0.292 66 S C -0.126 174.553 174.600 0.132 0.000 1.133 66 S CA -0.316 58.092 58.200 0.347 0.000 0.998 66 S CB 1.515 64.771 63.200 0.094 0.000 1.087 66 S HN 0.155 nan 8.310 nan 0.000 0.551 67 T N 1.880 116.484 114.554 0.084 0.000 2.881 67 T HA 0.600 4.950 4.350 0.000 0.000 0.290 67 T C -1.007 173.698 174.700 0.009 0.000 1.000 67 T CA -0.620 61.503 62.100 0.038 0.000 0.978 67 T CB 0.266 69.160 68.868 0.044 0.000 0.997 67 T HN 0.501 nan 8.240 nan 0.000 0.443 68 I N 6.463 127.027 120.570 -0.009 0.000 2.353 68 I HA 0.361 4.531 4.170 0.000 0.000 0.293 68 I C -2.065 174.043 176.117 -0.016 0.000 0.992 68 I CA -2.590 58.696 61.300 -0.023 0.000 1.268 68 I CB 1.872 39.846 38.000 -0.042 0.000 1.387 68 I HN 0.462 nan 8.210 nan 0.000 0.478 69 P HA 0.062 nan 4.420 nan 0.000 0.267 69 P C 0.793 178.086 177.300 -0.012 0.000 1.200 69 P CA 0.487 63.581 63.100 -0.009 0.000 0.772 69 P CB 0.591 32.285 31.700 -0.009 0.000 0.855 70 G N 0.653 109.449 108.800 -0.008 0.000 2.189 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.267 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.267 70 G C -0.092 174.802 174.900 -0.010 0.000 0.975 70 G CA 0.157 45.252 45.100 -0.009 0.000 0.644 70 G HN 0.521 nan 8.290 nan 0.000 0.537 71 V N 0.810 120.718 119.914 -0.010 0.000 2.380 71 V HA 0.401 4.521 4.120 0.000 0.000 0.286 71 V C 1.365 177.460 176.094 0.002 0.000 1.015 71 V CA 0.035 62.329 62.300 -0.010 0.000 0.834 71 V CB 1.349 33.157 31.823 -0.025 0.000 1.009 71 V HN 0.397 nan 8.190 nan 0.000 0.428 72 K N 3.872 124.281 120.400 0.015 0.000 2.000 72 K HA -0.166 4.154 4.320 0.000 0.000 0.218 72 K C 1.024 177.639 176.600 0.025 0.000 1.053 72 K CA 1.812 58.114 56.287 0.024 0.000 0.946 72 K CB 0.111 32.635 32.500 0.041 0.000 0.723 72 K HN 0.841 nan 8.250 nan 0.000 0.446 73 E N 2.036 122.255 120.200 0.031 0.000 2.415 73 E HA 0.001 4.351 4.350 0.000 0.000 0.262 73 E C -0.762 175.841 176.600 0.006 0.000 1.038 73 E CA -0.006 56.409 56.400 0.025 0.000 0.921 73 E CB 0.447 30.164 29.700 0.028 0.000 0.950 73 E HN 0.173 nan 8.360 nan 0.000 0.438 74 D N 1.178 121.581 120.400 0.006 0.000 2.283 74 D HA 0.074 4.714 4.640 0.000 0.000 0.248 74 D C 1.227 177.513 176.300 -0.023 0.000 1.072 74 D CA -0.632 53.369 54.000 0.001 0.000 0.929 74 D CB 1.453 42.260 40.800 0.012 0.000 1.182 74 D HN 0.176 nan 8.370 nan 0.000 0.433 75 V N 1.378 121.274 119.914 -0.031 0.000 2.317 75 V HA -0.254 3.866 4.120 0.000 0.000 0.251 75 V C 2.254 178.291 176.094 -0.095 0.000 1.065 75 V CA 1.418 63.682 62.300 -0.059 0.000 1.049 75 V CB -0.345 31.448 31.823 -0.051 0.000 0.651 75 V HN 0.457 nan 8.190 nan 0.000 0.450 76 V N -0.251 119.585 119.914 -0.130 0.000 2.343 76 V HA -0.266 3.854 4.120 0.000 0.000 0.247 76 V C 2.399 178.446 176.094 -0.079 0.000 1.051 76 V CA 2.285 64.489 62.300 -0.161 0.000 1.036 76 V CB -0.538 31.171 31.823 -0.189 0.000 0.654 76 V HN 0.682 nan 8.190 nan 0.000 0.451 77 E N -0.344 119.830 120.200 -0.043 0.000 2.150 77 E HA -0.155 4.195 4.350 0.000 0.000 0.193 77 E C 2.117 178.711 176.600 -0.010 0.000 0.985 77 E CA 1.247 57.639 56.400 -0.013 0.000 0.814 77 E CB -0.123 29.581 29.700 0.006 0.000 0.752 77 E HN 0.566 nan 8.360 nan 0.000 0.466 78 I N 1.209 121.764 120.570 -0.025 0.000 2.133 78 I HA -0.231 3.939 4.170 0.000 0.000 0.238 78 I C 2.526 178.632 176.117 -0.019 0.000 1.074 78 I CA 0.894 62.178 61.300 -0.027 0.000 1.342 78 I CB -0.403 37.572 38.000 -0.043 0.000 1.053 78 I HN 0.138 nan 8.210 nan 0.000 0.404 79 I N -0.473 120.078 120.570 -0.032 0.000 2.399 79 I HA -0.271 3.899 4.170 0.000 0.000 0.254 79 I C 2.303 178.411 176.117 -0.015 0.000 1.146 79 I CA 1.722 63.007 61.300 -0.024 0.000 1.412 79 I CB -0.778 37.192 38.000 -0.050 0.000 1.076 79 I HN 0.171 nan 8.210 nan 0.000 0.432 80 L N 0.673 121.885 121.223 -0.018 0.000 2.056 80 L HA -0.131 4.209 4.340 0.000 0.000 0.207 80 L C 2.396 179.271 176.870 0.009 0.000 1.078 80 L CA 1.362 56.199 54.840 -0.005 0.000 0.749 80 L CB -0.513 41.542 42.059 -0.006 0.000 0.901 80 L HN 0.365 nan 8.230 nan 0.000 0.433 81 N N -0.118 118.591 118.700 0.015 0.000 2.289 81 N HA -0.150 4.590 4.740 0.000 0.000 0.184 81 N C 1.828 177.360 175.510 0.036 0.000 1.016 81 N CA 1.088 54.155 53.050 0.029 0.000 0.872 81 N CB -0.056 38.449 38.487 0.029 0.000 0.973 81 N HN 0.375 nan 8.380 nan 0.000 0.433 82 L N 0.872 122.115 121.223 0.034 0.000 2.109 82 L HA -0.068 4.272 4.340 0.000 0.000 0.207 82 L C 2.290 179.176 176.870 0.027 0.000 1.086 82 L CA 0.875 55.746 54.840 0.051 0.000 0.760 82 L CB -0.229 41.861 42.059 0.052 0.000 0.910 82 L HN 0.016 nan 8.230 nan 0.000 0.437 83 K N -0.043 120.362 120.400 0.008 0.000 2.360 83 K HA -0.225 4.095 4.320 0.000 0.000 0.201 83 K C 1.901 178.502 176.600 0.001 0.000 1.046 83 K CA 0.979 57.261 56.287 -0.010 0.000 0.945 83 K CB 0.148 32.642 32.500 -0.009 0.000 0.750 83 K HN 0.068 nan 8.250 nan 0.000 0.464 84 E N 0.598 120.809 120.200 0.018 0.000 2.299 84 E HA -0.056 4.294 4.350 0.000 0.000 0.193 84 E C -0.160 176.460 176.600 0.033 0.000 0.998 84 E CA 0.095 56.510 56.400 0.025 0.000 0.851 84 E CB 0.068 29.788 29.700 0.032 0.000 0.795 84 E HN 0.098 nan 8.360 nan 0.000 0.492 85 L N 1.304 122.554 121.223 0.044 0.000 2.462 85 L HA 0.164 4.504 4.340 0.000 0.000 0.272 85 L C -0.546 176.339 176.870 0.025 0.000 1.166 85 L CA -0.005 54.868 54.840 0.056 0.000 0.880 85 L CB 1.112 43.222 42.059 0.086 0.000 1.142 85 L HN -0.091 nan 8.230 nan 0.000 0.473 86 V N 7.751 127.680 119.914 0.025 0.000 2.334 86 V HA 0.620 4.740 4.120 0.000 0.000 0.281 86 V C -0.306 175.782 176.094 -0.010 0.000 1.016 86 V CA -0.126 62.175 62.300 0.002 0.000 0.832 86 V CB 1.422 33.251 31.823 0.010 0.000 0.999 86 V HN 0.834 nan 8.190 nan 0.000 0.439 87 V N 4.379 124.265 119.914 -0.047 0.000 2.966 87 V HA 0.763 4.883 4.120 0.000 0.000 0.317 87 V C -0.207 175.794 176.094 -0.155 0.000 1.070 87 V CA -1.015 61.250 62.300 -0.058 0.000 1.008 87 V CB 1.770 33.585 31.823 -0.014 0.000 1.070 87 V HN 1.011 nan 8.190 nan 0.000 0.457 88 R N 2.071 122.506 120.500 -0.108 0.000 2.575 88 R HA 0.519 4.859 4.340 0.000 0.000 0.292 88 R C -1.543 174.740 176.300 -0.028 0.000 1.246 88 R CA -0.494 55.509 56.100 -0.162 0.000 0.973 88 R CB 0.912 31.175 30.300 -0.061 0.000 1.187 88 R HN 0.735 nan 8.270 nan 0.000 0.478 89 F N 3.084 123.034 119.950 -0.000 0.000 2.375 89 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 89 F C 1.078 176.877 175.800 -0.002 0.000 1.176 89 F CA -1.049 56.948 58.000 -0.006 0.000 1.142 89 F CB 0.330 39.322 39.000 -0.013 0.000 1.275 89 F HN 0.345 nan 8.300 nan 0.000 0.544 90 L N 0.145 121.500 121.223 0.220 0.000 2.731 90 L HA 0.297 4.637 4.340 0.000 0.000 0.240 90 L C -0.299 176.629 176.870 0.096 0.000 1.120 90 L CA 0.389 55.297 54.840 0.114 0.000 0.913 90 L CB -0.586 41.519 42.059 0.077 0.000 1.213 90 L HN 0.680 nan 8.230 nan 0.000 0.515 91 N N -2.288 116.481 118.700 0.115 0.000 2.504 91 N HA 0.280 5.020 4.740 0.000 0.000 0.268 91 N C -2.358 173.192 175.510 0.068 0.000 1.184 91 N CA -1.132 51.959 53.050 0.068 0.000 0.875 91 N CB 2.096 40.604 38.487 0.035 0.000 1.630 91 N HN -0.410 nan 8.380 nan 0.000 0.486 92 P HA -0.163 nan 4.420 nan 0.000 0.218 92 P C 0.601 177.903 177.300 0.002 0.000 1.150 92 P CA 1.521 64.640 63.100 0.031 0.000 0.841 92 P CB 0.198 31.907 31.700 0.014 0.000 0.784 93 S N -1.029 114.664 115.700 -0.012 0.000 2.423 93 S HA -0.149 4.321 4.470 0.000 0.000 0.238 93 S C 0.818 175.368 174.600 -0.083 0.000 1.028 93 S CA 0.971 59.148 58.200 -0.039 0.000 1.000 93 S CB -0.891 62.288 63.200 -0.035 0.000 0.797 93 S HN 0.156 nan 8.310 nan 0.000 0.487 94 L N 1.853 123.010 121.223 -0.109 0.000 2.352 94 L HA 0.319 4.659 4.340 0.000 0.000 0.272 94 L C 1.100 177.815 176.870 -0.258 0.000 1.109 94 L CA -0.105 54.565 54.840 -0.284 0.000 0.952 94 L CB 0.545 42.318 42.059 -0.478 0.000 1.314 94 L HN 0.034 nan 8.230 nan 0.000 0.427 95 Q N 0.180 119.876 119.800 -0.174 0.000 2.226 95 Q HA 0.085 4.425 4.340 0.000 0.000 0.199 95 Q C 0.633 176.581 176.000 -0.085 0.000 0.945 95 Q CA 0.603 56.365 55.803 -0.068 0.000 0.861 95 Q CB 0.698 29.410 28.738 -0.043 0.000 0.953 95 Q HN 0.544 nan 8.270 nan 0.000 0.490 96 T N 0.229 114.684 114.554 -0.166 0.000 2.985 96 T HA 0.483 4.833 4.350 0.000 0.000 0.315 96 T C -1.432 173.141 174.700 -0.212 0.000 1.001 96 T CA -0.555 61.465 62.100 -0.134 0.000 1.016 96 T CB 0.928 69.757 68.868 -0.065 0.000 0.993 96 T HN -0.140 nan 8.240 nan 0.000 0.454 97 V N 5.074 124.826 119.914 -0.270 0.000 2.417 97 V HA 0.498 4.618 4.120 0.000 0.000 0.291 97 V C 0.555 176.573 176.094 -0.127 0.000 1.024 97 V CA -0.670 61.477 62.300 -0.255 0.000 0.861 97 V CB 1.900 33.464 31.823 -0.431 0.000 0.985 97 V HN 0.956 nan 8.190 nan 0.000 0.436 98 T N 6.765 121.261 114.554 -0.097 0.000 2.762 98 T HA 0.496 4.846 4.350 0.000 0.000 0.303 98 T C -0.122 174.538 174.700 -0.066 0.000 0.977 98 T CA -0.079 61.985 62.100 -0.060 0.000 0.961 98 T CB 0.142 68.993 68.868 -0.029 0.000 0.944 98 T HN 0.340 nan 8.240 nan 0.000 0.481 99 L N 4.435 125.587 121.223 -0.118 0.000 2.367 99 L HA 0.467 4.807 4.340 0.000 0.000 0.275 99 L C -0.167 176.715 176.870 0.019 0.000 1.129 99 L CA -0.487 54.247 54.840 -0.176 0.000 0.839 99 L CB 0.783 42.468 42.059 -0.623 0.000 1.133 99 L HN 0.439 nan 8.230 nan 0.000 0.453 100 L N 5.330 126.637 121.223 0.139 0.000 2.334 100 L HA 0.782 5.122 4.340 0.000 0.000 0.276 100 L C -1.164 175.900 176.870 0.323 0.000 1.014 100 L CA -0.234 54.733 54.840 0.210 0.000 0.815 100 L CB 1.695 43.825 42.059 0.118 0.000 1.268 100 L HN 0.563 nan 8.230 nan 0.000 0.428 101 L N 4.970 126.336 121.223 0.238 0.000 2.545 101 L HA 0.630 4.970 4.340 0.000 0.000 0.258 101 L C -1.909 174.966 176.870 0.008 0.000 0.942 101 L CA -0.475 54.415 54.840 0.083 0.000 0.855 101 L CB 1.673 43.644 42.059 -0.148 0.000 1.374 101 L HN 0.723 nan 8.230 nan 0.000 0.411 102 K N 3.905 124.290 120.400 -0.024 0.000 2.581 102 K HA 0.855 5.175 4.320 0.000 0.000 0.249 102 K C -1.940 174.632 176.600 -0.047 0.000 0.966 102 K CA -0.403 55.866 56.287 -0.030 0.000 0.811 102 K CB 2.027 34.527 32.500 -0.001 0.000 1.223 102 K HN 0.664 nan 8.250 nan 0.000 0.438 103 A N 2.864 125.647 122.820 -0.062 0.000 2.435 103 A HA 0.728 5.048 4.320 0.000 0.000 0.304 103 A C -1.082 176.474 177.584 -0.047 0.000 1.064 103 A CA -0.665 51.337 52.037 -0.059 0.000 0.727 103 A CB 1.427 20.377 19.000 -0.084 0.000 1.284 103 A HN 0.754 nan 8.150 nan 0.000 0.415 104 E N 0.314 120.493 120.200 -0.035 0.000 2.336 104 E HA 0.634 4.984 4.350 0.000 0.000 0.267 104 E C 0.315 176.900 176.600 -0.024 0.000 0.906 104 E CA -0.280 56.104 56.400 -0.028 0.000 0.781 104 E CB 2.167 31.855 29.700 -0.019 0.000 1.261 104 E HN 1.759 nan 8.360 nan 0.000 0.436 105 G N 1.723 110.511 108.800 -0.020 0.000 2.553 105 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 105 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 105 G C -2.322 172.569 174.900 -0.015 0.000 1.277 105 G CA -0.666 44.425 45.100 -0.015 0.000 0.910 105 G HN 0.476 nan 8.290 nan 0.000 0.576 106 P HA 0.208 nan 4.420 nan 0.000 0.269 106 P C 0.120 177.416 177.300 -0.007 0.000 1.601 106 P CA 0.726 63.822 63.100 -0.006 0.000 0.831 106 P CB 0.043 31.740 31.700 -0.004 0.000 1.688 107 K N 0.821 121.212 120.400 -0.014 0.000 2.221 107 K HA 0.303 4.623 4.320 0.000 0.000 0.243 107 K C -0.459 176.131 176.600 -0.017 0.000 0.968 107 K CA -0.734 55.544 56.287 -0.015 0.000 0.846 107 K CB 1.591 34.076 32.500 -0.025 0.000 1.141 107 K HN -0.057 nan 8.250 nan 0.000 0.434 108 E N 1.396 121.591 120.200 -0.007 0.000 2.200 108 E HA 0.166 4.516 4.350 0.000 0.000 0.283 108 E C -0.780 175.786 176.600 -0.057 0.000 1.015 108 E CA -0.635 55.765 56.400 0.000 0.000 0.819 108 E CB 1.462 31.197 29.700 0.059 0.000 1.081 108 E HN 0.210 nan 8.360 nan 0.000 0.397 109 V N 3.737 123.571 119.914 -0.133 0.000 2.372 109 V HA 0.230 4.350 4.120 0.000 0.000 0.261 109 V C 0.198 176.163 176.094 -0.216 0.000 1.055 109 V CA -0.438 61.748 62.300 -0.191 0.000 0.930 109 V CB 0.066 31.748 31.823 -0.234 0.000 1.031 109 V HN 0.561 nan 8.190 nan 0.000 0.479 110 K N 2.881 123.185 120.400 -0.159 0.000 2.245 110 K HA 0.747 5.067 4.320 0.000 0.000 0.234 110 K C 1.237 177.739 176.600 -0.163 0.000 1.021 110 K CA -0.329 55.889 56.287 -0.116 0.000 0.898 110 K CB 1.750 34.230 32.500 -0.034 0.000 1.163 110 K HN 0.530 nan 8.250 nan 0.000 0.459 111 A N 0.989 123.775 122.820 -0.057 0.000 2.121 111 A HA -0.112 4.208 4.320 0.000 0.000 0.218 111 A C 1.618 179.278 177.584 0.125 0.000 1.154 111 A CA 1.047 53.114 52.037 0.049 0.000 0.679 111 A CB -0.397 18.729 19.000 0.210 0.000 0.795 111 A HN 0.667 nan 8.150 nan 0.000 0.458 112 R N -0.290 120.240 120.500 0.049 0.000 2.235 112 R HA -0.040 4.300 4.340 0.000 0.000 0.213 112 R C 0.686 177.006 176.300 0.035 0.000 1.059 112 R CA 1.099 57.242 56.100 0.071 0.000 0.997 112 R CB -0.372 29.954 30.300 0.043 0.000 0.884 112 R HN 0.308 nan 8.270 nan 0.000 0.462 113 D N 0.484 120.837 120.400 -0.079 0.000 2.310 113 D HA -0.029 4.611 4.640 0.000 0.000 0.212 113 D C -0.165 176.084 176.300 -0.085 0.000 0.965 113 D CA 0.590 54.521 54.000 -0.116 0.000 0.879 113 D CB -0.055 40.623 40.800 -0.203 0.000 0.921 113 D HN 0.032 nan 8.370 nan 0.000 0.510 114 F N 0.568 120.523 119.950 0.007 0.000 2.578 114 F HA 0.016 4.543 4.527 0.000 0.000 0.376 114 F C 0.755 176.563 175.800 0.014 0.000 1.085 114 F CA -0.980 57.027 58.000 0.012 0.000 1.260 114 F CB 0.365 39.376 39.000 0.019 0.000 1.095 114 F HN -0.178 nan 8.300 nan 0.000 0.573 115 L N 6.877 128.236 121.223 0.226 0.000 2.562 115 L HA 0.139 4.479 4.340 0.000 0.000 0.271 115 L C -1.939 175.000 176.870 0.116 0.000 1.167 115 L CA -1.727 53.191 54.840 0.130 0.000 0.917 115 L CB -0.616 41.500 42.059 0.094 0.000 1.187 115 L HN 0.330 nan 8.230 nan 0.000 0.482 116 P HA 0.060 nan 4.420 nan 0.000 0.265 116 P C -1.016 176.309 177.300 0.041 0.000 1.193 116 P CA 0.010 63.150 63.100 0.067 0.000 0.765 116 P CB 0.575 32.310 31.700 0.058 0.000 0.823 117 V N 3.072 123.002 119.914 0.027 0.000 2.459 117 V HA 0.355 4.475 4.120 0.000 0.000 0.295 117 V C 1.314 177.413 176.094 0.007 0.000 1.029 117 V CA -0.109 62.194 62.300 0.004 0.000 0.874 117 V CB 1.025 32.834 31.823 -0.023 0.000 0.985 117 V HN 0.709 nan 8.190 nan 0.000 0.438 118 A N 3.079 125.898 122.820 -0.000 0.000 1.883 118 A HA -0.282 4.038 4.320 0.000 0.000 0.222 118 A C 1.708 179.298 177.584 0.010 0.000 1.339 118 A CA 2.787 54.826 52.037 0.003 0.000 0.692 118 A CB -0.512 18.483 19.000 -0.007 0.000 0.845 118 A HN 0.868 nan 8.150 nan 0.000 0.467 119 D N -1.602 118.798 120.400 0.000 0.000 2.339 119 D HA 0.226 4.866 4.640 0.000 0.000 0.217 119 D C -0.113 176.225 176.300 0.063 0.000 1.050 119 D CA 0.124 54.136 54.000 0.020 0.000 0.856 119 D CB 0.192 40.990 40.800 -0.003 0.000 0.922 119 D HN 0.115 nan 8.370 nan 0.000 0.518 120 V N 0.905 120.856 119.914 0.061 0.000 2.630 120 V HA 0.417 4.537 4.120 0.000 0.000 0.305 120 V C -0.725 175.432 176.094 0.105 0.000 1.046 120 V CA -0.608 61.777 62.300 0.141 0.000 0.934 120 V CB 1.993 33.894 31.823 0.130 0.000 1.003 120 V HN 0.157 nan 8.190 nan 0.000 0.451 121 E N 5.423 125.693 120.200 0.117 0.000 2.317 121 E HA 0.578 4.928 4.350 0.000 0.000 0.270 121 E C -1.596 175.042 176.600 0.064 0.000 0.885 121 E CA -0.939 55.507 56.400 0.076 0.000 0.760 121 E CB 2.423 32.160 29.700 0.063 0.000 1.227 121 E HN 0.541 nan 8.360 nan 0.000 0.434 122 I N 3.030 123.637 120.570 0.062 0.000 2.371 122 I HA 0.181 4.351 4.170 0.000 0.000 0.282 122 I C 0.812 176.966 176.117 0.062 0.000 1.031 122 I CA -0.475 60.864 61.300 0.064 0.000 1.180 122 I CB 0.927 38.989 38.000 0.102 0.000 1.336 122 I HN 0.544 nan 8.210 nan 0.000 0.467 123 M N 2.753 122.381 119.600 0.047 0.000 2.618 123 M HA 0.087 4.567 4.480 0.000 0.000 0.240 123 M C 0.428 176.759 176.300 0.052 0.000 1.123 123 M CA 0.644 55.972 55.300 0.045 0.000 1.060 123 M CB -0.416 32.205 32.600 0.035 0.000 1.535 123 M HN 0.458 nan 8.290 nan 0.000 0.507 124 N N 0.856 119.593 118.700 0.062 0.000 2.990 124 N HA 0.207 4.947 4.740 0.000 0.000 0.288 124 N C -2.155 173.407 175.510 0.087 0.000 1.624 124 N CA -1.872 51.219 53.050 0.069 0.000 0.961 124 N CB 0.712 39.240 38.487 0.067 0.000 1.259 124 N HN -0.097 nan 8.380 nan 0.000 0.489 125 P HA -0.066 nan 4.420 nan 0.000 0.212 125 P C 0.680 178.017 177.300 0.061 0.000 1.180 125 P CA 0.993 64.138 63.100 0.076 0.000 0.906 125 P CB 0.351 32.087 31.700 0.061 0.000 0.782 126 D N -0.383 120.048 120.400 0.053 0.000 2.371 126 D HA -0.005 4.635 4.640 0.000 0.000 0.234 126 D C 0.553 176.890 176.300 0.061 0.000 1.049 126 D CA -0.051 53.978 54.000 0.049 0.000 0.907 126 D CB -0.435 40.391 40.800 0.043 0.000 0.891 126 D HN 0.075 nan 8.370 nan 0.000 0.531 127 L N 0.835 122.097 121.223 0.065 0.000 2.540 127 L HA 0.036 4.376 4.340 0.000 0.000 0.276 127 L C 0.038 176.953 176.870 0.075 0.000 1.212 127 L CA -0.034 54.851 54.840 0.075 0.000 0.893 127 L CB 0.366 42.470 42.059 0.076 0.000 1.138 127 L HN -0.107 nan 8.230 nan 0.000 0.491 128 H N 4.852 123.924 119.070 0.003 0.000 2.864 128 H HA 0.264 4.820 4.556 -0.000 0.000 0.281 128 H C 0.594 175.913 175.328 -0.015 0.000 1.093 128 H CA -0.247 55.794 56.048 -0.011 0.000 1.453 128 H CB 0.603 30.359 29.762 -0.010 0.000 1.462 128 H HN 0.700 nan 8.280 nan 0.000 0.480 129 I N 3.446 123.764 120.570 -0.419 0.000 2.429 129 I HA 0.252 4.422 4.170 0.000 0.000 0.247 129 I C 1.024 176.847 176.117 -0.490 0.000 1.099 129 I CA 0.994 62.094 61.300 -0.333 0.000 1.422 129 I CB -1.074 36.773 38.000 -0.255 0.000 1.112 129 I HN 0.640 nan 8.210 nan 0.000 0.430 130 A N 0.057 122.438 122.820 -0.732 0.000 2.586 130 A HA 0.643 4.963 4.320 0.000 0.000 0.290 130 A C -0.903 176.509 177.584 -0.287 0.000 1.086 130 A CA -0.398 51.367 52.037 -0.453 0.000 0.665 130 A CB 0.758 19.638 19.000 -0.201 0.000 1.279 130 A HN 0.086 nan 8.150 nan 0.000 0.423 131 T N 1.187 115.745 114.554 0.007 0.000 2.809 131 T HA 0.576 4.926 4.350 0.000 0.000 0.296 131 T C -0.835 173.877 174.700 0.021 0.000 1.015 131 T CA -0.197 61.955 62.100 0.087 0.000 0.954 131 T CB 0.451 69.412 68.868 0.155 0.000 0.950 131 T HN 0.404 nan 8.240 nan 0.000 0.450 132 L N 2.983 124.203 121.223 -0.004 0.000 2.307 132 L HA 0.444 4.784 4.340 0.000 0.000 0.282 132 L C 1.458 178.326 176.870 -0.003 0.000 1.051 132 L CA -0.196 54.636 54.840 -0.012 0.000 0.804 132 L CB 1.298 43.339 42.059 -0.030 0.000 1.197 132 L HN 0.691 nan 8.230 nan 0.000 0.431 133 E N 1.852 122.051 120.200 -0.003 0.000 2.025 133 E HA 0.084 4.434 4.350 0.000 0.000 0.198 133 E C -0.288 176.310 176.600 -0.004 0.000 0.955 133 E CA 0.464 56.863 56.400 -0.001 0.000 0.862 133 E CB 0.487 30.187 29.700 0.000 0.000 0.837 133 E HN 0.502 nan 8.360 nan 0.000 0.488 134 E N -1.631 118.566 120.200 -0.005 0.000 2.356 134 E HA 0.321 4.671 4.350 0.000 0.000 0.275 134 E C -0.618 175.977 176.600 -0.008 0.000 0.904 134 E CA 0.069 56.466 56.400 -0.006 0.000 0.757 134 E CB 1.818 31.516 29.700 -0.004 0.000 1.232 134 E HN 0.591 nan 8.360 nan 0.000 0.442 135 G N 2.088 110.883 108.800 -0.009 0.000 2.258 135 G HA2 -0.268 3.692 3.960 0.000 0.000 0.274 135 G HA3 -0.268 3.692 3.960 0.000 0.000 0.274 135 G C 0.562 175.454 174.900 -0.013 0.000 1.021 135 G CA 0.461 45.555 45.100 -0.010 0.000 0.798 135 G HN 0.545 nan 8.290 nan 0.000 0.507 136 G N -0.191 108.599 108.800 -0.016 0.000 2.444 136 G HA2 0.533 4.493 3.960 0.000 0.000 0.303 136 G HA3 0.533 4.493 3.960 0.000 0.000 0.303 136 G C 0.179 175.063 174.900 -0.028 0.000 1.032 136 G CA -0.677 44.410 45.100 -0.022 0.000 1.137 136 G HN 0.466 nan 8.290 nan 0.000 0.430 137 R N 1.740 122.222 120.500 -0.029 0.000 2.215 137 R HA 0.391 4.731 4.340 0.000 0.000 0.337 137 R C -0.710 175.563 176.300 -0.044 0.000 1.010 137 R CA -0.644 55.437 56.100 -0.032 0.000 0.871 137 R CB 1.441 31.726 30.300 -0.025 0.000 1.134 137 R HN 0.389 nan 8.270 nan 0.000 0.477 138 L N 3.436 124.629 121.223 -0.050 0.000 2.377 138 L HA 0.457 4.797 4.340 0.000 0.000 0.270 138 L C -1.320 175.516 176.870 -0.057 0.000 0.991 138 L CA -0.342 54.459 54.840 -0.065 0.000 0.851 138 L CB 1.160 43.172 42.059 -0.078 0.000 1.218 138 L HN 0.559 nan 8.230 nan 0.000 0.420 139 N N 7.588 126.256 118.700 -0.054 0.000 2.531 139 N HA 0.607 5.347 4.740 0.000 0.000 0.268 139 N C -1.103 174.391 175.510 -0.026 0.000 1.023 139 N CA -0.370 52.666 53.050 -0.022 0.000 0.896 139 N CB 1.754 40.242 38.487 0.002 0.000 1.233 139 N HN 0.679 nan 8.380 nan 0.000 0.512 140 M N -0.428 119.181 119.600 0.014 0.000 2.691 140 M HA 0.615 5.095 4.480 0.000 0.000 0.293 140 M C -1.347 175.041 176.300 0.147 0.000 1.259 140 M CA -0.916 54.409 55.300 0.042 0.000 0.827 140 M CB 2.245 34.848 32.600 0.006 0.000 1.753 140 M HN -0.022 nan 8.290 nan 0.000 0.465 141 E N 1.305 121.619 120.200 0.189 0.000 2.255 141 E HA 0.481 4.831 4.350 0.000 0.000 0.256 141 E C -1.261 175.429 176.600 0.150 0.000 0.887 141 E CA -0.772 55.738 56.400 0.182 0.000 0.782 141 E CB 2.260 32.072 29.700 0.186 0.000 1.214 141 E HN 0.584 nan 8.360 nan 0.000 0.417 142 V N 1.041 121.026 119.914 0.119 0.000 2.347 142 V HA 0.599 4.719 4.120 0.000 0.000 0.280 142 V C 0.097 176.191 176.094 0.001 0.000 1.021 142 V CA -1.107 61.234 62.300 0.067 0.000 0.847 142 V CB 1.069 32.943 31.823 0.085 0.000 0.990 142 V HN 0.513 nan 8.190 nan 0.000 0.444 143 R N 4.151 124.658 120.500 0.013 0.000 2.641 143 R HA 0.654 4.994 4.340 0.000 0.000 0.269 143 R C -0.918 175.383 176.300 0.002 0.000 1.074 143 R CA 0.061 56.159 56.100 -0.003 0.000 1.133 143 R CB 1.203 31.504 30.300 0.002 0.000 1.029 143 R HN 0.676 nan 8.270 nan 0.000 0.488 144 V N 3.281 123.214 119.914 0.030 0.000 2.733 144 V HA 0.374 4.494 4.120 0.000 0.000 0.306 144 V C -0.996 175.236 176.094 0.230 0.000 1.084 144 V CA -0.706 61.670 62.300 0.127 0.000 0.905 144 V CB 2.128 34.067 31.823 0.193 0.000 1.010 144 V HN 0.918 nan 8.190 nan 0.000 0.424 145 D N 1.371 121.947 120.400 0.293 0.000 2.531 145 D HA 0.580 5.220 4.640 0.000 0.000 0.244 145 D C -0.702 175.811 176.300 0.355 0.000 1.090 145 D CA -0.746 53.444 54.000 0.316 0.000 0.989 145 D CB 2.135 43.057 40.800 0.204 0.000 1.433 145 D HN 0.441 nan 8.370 nan 0.000 0.492 146 R N 0.643 121.255 120.500 0.188 0.000 2.246 146 R HA 0.685 5.025 4.340 0.000 0.000 0.332 146 R C -0.489 175.540 176.300 -0.451 0.000 0.974 146 R CA -0.354 55.712 56.100 -0.058 0.000 0.837 146 R CB 0.610 30.979 30.300 0.114 0.000 1.145 146 R HN 0.534 nan 8.270 nan 0.000 0.467 147 G N 1.528 109.597 108.800 -1.218 0.000 2.947 147 G HA2 0.545 4.505 3.960 0.000 0.000 0.293 147 G HA3 0.545 4.505 3.960 0.000 0.000 0.293 147 G C -1.598 172.546 174.900 -1.259 0.000 1.243 147 G CA -0.353 43.820 45.100 -1.545 0.000 0.802 147 G HN 0.344 nan 8.290 nan 0.000 0.560 148 V N -0.090 119.406 119.914 -0.697 0.000 2.888 148 V HA 0.803 4.923 4.120 0.000 0.000 0.309 148 V C 0.899 177.175 176.094 0.303 0.000 1.114 148 V CA 0.558 62.815 62.300 -0.072 0.000 0.940 148 V CB 0.770 32.574 31.823 -0.033 0.000 1.021 148 V HN 2.383 nan 8.190 nan 0.000 0.426 149 G N 2.839 111.839 108.800 0.334 0.000 2.562 149 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 149 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 149 G C -0.934 174.174 174.900 0.347 0.000 1.269 149 G CA 0.594 45.880 45.100 0.310 0.000 0.919 149 G HN 1.557 nan 8.290 nan 0.000 0.574 150 Y N -0.066 120.316 120.300 0.136 0.000 2.331 150 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 150 Y C -0.032 175.908 175.900 0.067 0.000 0.992 150 Y CA -0.760 57.367 58.100 0.044 0.000 1.121 150 Y CB 1.859 40.334 38.460 0.024 0.000 1.184 150 Y HN 0.595 nan 8.280 nan 0.000 0.469 151 V N 8.824 128.397 119.914 -0.569 0.000 2.357 151 V HA 0.338 4.458 4.120 0.000 0.000 0.281 151 V C -2.385 173.439 176.094 -0.450 0.000 1.015 151 V CA -2.148 59.984 62.300 -0.280 0.000 0.827 151 V CB 1.110 32.955 31.823 0.035 0.000 1.018 151 V HN 0.741 nan 8.190 nan 0.000 0.432 152 P HA 0.050 nan 4.420 nan 0.000 0.265 152 P C 0.894 178.035 177.300 -0.265 0.000 1.187 152 P CA 0.242 63.218 63.100 -0.206 0.000 0.766 152 P CB 0.851 32.574 31.700 0.037 0.000 0.820 153 A N 3.275 125.954 122.820 -0.235 0.000 2.076 153 A HA -0.227 4.093 4.320 0.000 0.000 0.220 153 A C 1.637 178.890 177.584 -0.553 0.000 1.160 153 A CA 1.708 53.487 52.037 -0.430 0.000 0.653 153 A CB -0.913 18.024 19.000 -0.104 0.000 0.801 153 A HN 0.603 nan 8.150 nan 0.000 0.455 154 E N -0.066 119.965 120.200 -0.282 0.000 2.107 154 E HA -0.072 4.278 4.350 0.000 0.000 0.191 154 E C 1.935 178.421 176.600 -0.190 0.000 0.982 154 E CA 1.170 57.465 56.400 -0.175 0.000 0.809 154 E CB -0.141 29.520 29.700 -0.066 0.000 0.756 154 E HN 0.596 nan 8.360 nan 0.000 0.459 155 K N 0.225 120.501 120.400 -0.206 0.000 2.025 155 K HA -0.131 4.189 4.320 0.000 0.000 0.207 155 K C 2.284 178.838 176.600 -0.076 0.000 1.049 155 K CA 1.640 57.868 56.287 -0.098 0.000 0.933 155 K CB -0.090 32.396 32.500 -0.023 0.000 0.714 155 K HN 0.471 nan 8.250 nan 0.000 0.438 156 H N -1.748 117.326 119.070 0.007 0.000 2.370 156 H HA 0.108 4.664 4.556 0.000 0.000 0.304 156 H C 0.751 176.090 175.328 0.017 0.000 1.055 156 H CA 0.772 56.831 56.048 0.018 0.000 1.373 156 H CB -0.356 29.418 29.762 0.021 0.000 1.423 156 H HN 0.218 nan 8.280 nan 0.000 0.533 157 G N 3.483 112.231 108.800 -0.087 0.000 2.342 157 G HA2 -0.215 3.745 3.960 0.000 0.000 0.267 157 G HA3 -0.215 3.745 3.960 0.000 0.000 0.267 157 G C -0.287 174.733 174.900 0.200 0.000 0.922 157 G CA 0.258 45.398 45.100 0.067 0.000 1.342 157 G HN 0.337 nan 8.290 nan 0.000 0.430 158 I N 1.683 122.437 120.570 0.307 0.000 2.519 158 I HA 0.412 4.582 4.170 0.000 0.000 0.287 158 I C 0.471 176.646 176.117 0.097 0.000 1.047 158 I CA -0.532 60.861 61.300 0.154 0.000 1.381 158 I CB 1.566 39.618 38.000 0.087 0.000 1.417 158 I HN 0.175 nan 8.210 nan 0.000 0.540 159 K N 5.087 125.522 120.400 0.059 0.000 2.827 159 K HA 0.220 4.540 4.320 0.000 0.000 0.186 159 K C -0.095 176.512 176.600 0.012 0.000 1.093 159 K CA -0.371 55.940 56.287 0.040 0.000 0.993 159 K CB 1.001 33.523 32.500 0.036 0.000 1.199 159 K HN 0.369 nan 8.250 nan 0.000 0.598 160 D N 0.577 120.979 120.400 0.004 0.000 2.091 160 D HA -0.087 4.553 4.640 0.000 0.000 0.199 160 D C 0.670 176.929 176.300 -0.068 0.000 0.980 160 D CA 1.061 55.045 54.000 -0.027 0.000 0.831 160 D CB 0.393 41.179 40.800 -0.024 0.000 0.987 160 D HN 0.195 nan 8.370 nan 0.000 0.460 161 R N 0.219 120.662 120.500 -0.095 0.000 2.664 161 R HA 0.348 4.688 4.340 0.000 0.000 0.286 161 R C 1.600 177.860 176.300 -0.066 0.000 0.967 161 R CA -0.437 55.563 56.100 -0.168 0.000 0.933 161 R CB 1.610 31.629 30.300 -0.468 0.000 1.146 161 R HN -0.058 nan 8.270 nan 0.000 0.468 162 I N 0.125 120.664 120.570 -0.052 0.000 2.264 162 I HA -0.215 3.955 4.170 0.000 0.000 0.248 162 I C 0.836 176.984 176.117 0.053 0.000 1.111 162 I CA 1.328 62.631 61.300 0.004 0.000 1.382 162 I CB -0.191 37.810 38.000 0.002 0.000 1.060 162 I HN 0.517 nan 8.210 nan 0.000 0.418 163 N N 1.519 120.273 118.700 0.089 0.000 2.336 163 N HA 0.269 5.009 4.740 0.000 0.000 0.189 163 N C 0.678 176.333 175.510 0.242 0.000 1.113 163 N CA 0.290 53.441 53.050 0.169 0.000 0.858 163 N CB 0.479 39.094 38.487 0.213 0.000 0.970 163 N HN 0.424 nan 8.380 nan 0.000 0.471 164 A N 1.362 124.332 122.820 0.249 0.000 2.406 164 A HA 0.390 4.710 4.320 0.000 0.000 0.243 164 A C 0.380 178.056 177.584 0.154 0.000 1.082 164 A CA -0.116 52.081 52.037 0.267 0.000 0.786 164 A CB 0.074 19.198 19.000 0.207 0.000 1.029 164 A HN 0.308 nan 8.150 nan 0.000 0.495 165 I N -1.193 119.450 120.570 0.121 0.000 2.436 165 I HA 0.550 4.720 4.170 0.000 0.000 0.289 165 I C -2.850 173.316 176.117 0.082 0.000 1.010 165 I CA -2.650 58.701 61.300 0.086 0.000 1.098 165 I CB 1.972 40.001 38.000 0.049 0.000 1.266 165 I HN 0.239 nan 8.210 nan 0.000 0.434 166 P HA 0.254 nan 4.420 nan 0.000 0.272 166 P C -0.785 176.589 177.300 0.123 0.000 1.230 166 P CA -0.244 62.952 63.100 0.160 0.000 0.788 166 P CB 0.985 32.798 31.700 0.188 0.000 0.949 167 V N -0.299 119.713 119.914 0.163 0.000 2.876 167 V HA 0.332 4.452 4.120 0.000 0.000 0.312 167 V C -0.246 175.892 176.094 0.074 0.000 1.085 167 V CA -1.000 61.339 62.300 0.066 0.000 0.945 167 V CB 1.875 33.703 31.823 0.009 0.000 1.017 167 V HN 0.408 nan 8.190 nan 0.000 0.428 168 D N 2.474 122.866 120.400 -0.012 0.000 2.458 168 D HA 0.316 4.956 4.640 0.000 0.000 0.243 168 D C 0.270 176.416 176.300 -0.256 0.000 1.146 168 D CA 0.463 54.387 54.000 -0.127 0.000 0.877 168 D CB 1.641 42.392 40.800 -0.081 0.000 1.176 168 D HN 0.880 nan 8.370 nan 0.000 0.461 169 A N 2.281 124.826 122.820 -0.458 0.000 2.309 169 A HA 0.394 4.714 4.320 0.000 0.000 0.290 169 A C 0.170 177.308 177.584 -0.744 0.000 1.206 169 A CA -0.728 50.875 52.037 -0.724 0.000 0.850 169 A CB 0.431 18.865 19.000 -0.943 0.000 1.118 169 A HN 0.389 nan 8.150 nan 0.000 0.523 170 V N 0.725 120.292 119.914 -0.578 0.000 2.257 170 V HA 0.504 4.624 4.120 0.000 0.000 0.269 170 V C -0.383 175.584 176.094 -0.212 0.000 1.040 170 V CA -0.246 61.898 62.300 -0.260 0.000 0.813 170 V CB -0.357 31.420 31.823 -0.078 0.000 1.065 170 V HN 0.671 nan 8.190 nan 0.000 0.457 171 F N 1.539 121.505 119.950 0.027 0.000 2.727 171 F HA 0.357 4.884 4.527 -0.000 0.000 0.302 171 F C 1.615 177.426 175.800 0.019 0.000 1.097 171 F CA -0.027 57.977 58.000 0.007 0.000 1.330 171 F CB 0.349 39.353 39.000 0.007 0.000 1.084 171 F HN 0.540 nan 8.300 nan 0.000 0.578 172 S N 1.617 117.433 115.700 0.193 0.000 2.439 172 S HA 0.242 4.712 4.470 0.000 0.000 0.282 172 S C -1.749 172.910 174.600 0.100 0.000 1.170 172 S CA -1.245 57.038 58.200 0.138 0.000 1.054 172 S CB 0.799 64.070 63.200 0.119 0.000 0.956 172 S HN -0.107 nan 8.310 nan 0.000 0.490 173 P HA 0.099 nan 4.420 nan 0.000 0.242 173 P C -0.731 176.616 177.300 0.080 0.000 1.197 173 P CA 0.337 63.477 63.100 0.067 0.000 0.765 173 P CB 0.208 31.938 31.700 0.050 0.000 0.936 174 V N 0.238 120.205 119.914 0.089 0.000 2.495 174 V HA 0.303 4.423 4.120 0.000 0.000 0.298 174 V C 1.441 177.589 176.094 0.089 0.000 1.031 174 V CA -0.519 61.845 62.300 0.106 0.000 0.871 174 V CB 2.443 34.337 31.823 0.118 0.000 0.988 174 V HN -0.093 nan 8.190 nan 0.000 0.432 175 R N 3.683 124.238 120.500 0.091 0.000 2.087 175 R HA 0.265 4.605 4.340 0.000 0.000 0.216 175 R C 0.292 176.605 176.300 0.022 0.000 1.114 175 R CA 0.488 56.604 56.100 0.027 0.000 1.002 175 R CB 0.457 30.730 30.300 -0.044 0.000 0.903 175 R HN 0.794 nan 8.270 nan 0.000 0.445 176 R N -0.172 120.388 120.500 0.100 0.000 2.643 176 R HA 0.467 4.807 4.340 0.000 0.000 0.269 176 R C -1.472 175.038 176.300 0.350 0.000 1.037 176 R CA -0.900 55.280 56.100 0.133 0.000 0.894 176 R CB 2.031 32.288 30.300 -0.073 0.000 1.238 176 R HN -0.121 nan 8.270 nan 0.000 0.459 177 V N 0.395 120.466 119.914 0.261 0.000 2.769 177 V HA 0.912 5.032 4.120 0.000 0.000 0.312 177 V C -0.517 175.723 176.094 0.245 0.000 1.061 177 V CA -0.757 61.697 62.300 0.257 0.000 0.931 177 V CB 1.728 33.669 31.823 0.197 0.000 1.010 177 V HN 1.023 nan 8.190 nan 0.000 0.433 178 A N 3.848 126.805 122.820 0.229 0.000 2.488 178 A HA 0.907 5.227 4.320 0.000 0.000 0.295 178 A C -1.299 176.406 177.584 0.201 0.000 1.045 178 A CA -0.444 51.697 52.037 0.174 0.000 0.703 178 A CB 1.558 20.687 19.000 0.216 0.000 1.271 178 A HN 1.353 nan 8.150 nan 0.000 0.400 179 F N 0.576 120.575 119.950 0.081 0.000 2.576 179 F HA 0.857 5.384 4.527 -0.000 0.000 0.313 179 F C -0.750 175.081 175.800 0.053 0.000 1.078 179 F CA -0.979 57.058 58.000 0.062 0.000 0.921 179 F CB 1.833 40.870 39.000 0.061 0.000 1.232 179 F HN 0.462 nan 8.300 nan 0.000 0.459 180 Q N 2.462 122.499 119.800 0.396 0.000 2.347 180 Q HA 0.564 4.904 4.340 0.000 0.000 0.271 180 Q C -1.611 174.569 176.000 0.300 0.000 1.064 180 Q CA -0.775 55.179 55.803 0.252 0.000 0.800 180 Q CB 2.802 31.611 28.738 0.120 0.000 1.304 180 Q HN 0.763 nan 8.270 nan 0.000 0.438 181 V N 3.293 123.363 119.914 0.260 0.000 2.250 181 V HA 0.263 4.383 4.120 0.000 0.000 0.268 181 V C -0.474 175.686 176.094 0.110 0.000 1.043 181 V CA -0.728 61.684 62.300 0.187 0.000 0.814 181 V CB 0.845 32.801 31.823 0.220 0.000 1.072 181 V HN 0.616 nan 8.190 nan 0.000 0.451 182 E N 2.376 122.623 120.200 0.079 0.000 2.277 182 E HA 0.395 4.745 4.350 0.000 0.000 0.274 182 E C -0.721 175.902 176.600 0.038 0.000 1.022 182 E CA -0.827 55.603 56.400 0.051 0.000 0.853 182 E CB 0.920 30.644 29.700 0.039 0.000 1.086 182 E HN 0.573 nan 8.360 nan 0.000 0.397 183 D N 1.690 122.108 120.400 0.029 0.000 2.443 183 D HA 0.047 4.687 4.640 0.000 0.000 0.239 183 D C -0.176 176.133 176.300 0.016 0.000 1.136 183 D CA 0.180 54.192 54.000 0.020 0.000 0.879 183 D CB 1.130 41.938 40.800 0.014 0.000 1.195 183 D HN 0.308 nan 8.370 nan 0.000 0.443 184 T N -0.129 114.433 114.554 0.013 0.000 2.907 184 T HA 0.537 4.887 4.350 0.000 0.000 0.292 184 T C -0.940 173.764 174.700 0.006 0.000 1.043 184 T CA -1.115 60.991 62.100 0.010 0.000 1.003 184 T CB 1.052 69.927 68.868 0.012 0.000 1.084 184 T HN 0.471 nan 8.240 nan 0.000 0.483 185 R N 2.935 123.438 120.500 0.005 0.000 2.295 185 R HA 0.742 5.082 4.340 0.000 0.000 0.324 185 R C -1.328 174.974 176.300 0.003 0.000 0.968 185 R CA -0.797 55.305 56.100 0.003 0.000 0.837 185 R CB 0.606 30.907 30.300 0.002 0.000 1.133 185 R HN 0.377 nan 8.270 nan 0.000 0.450 186 L N 4.299 125.523 121.223 0.003 0.000 2.316 186 L HA 0.471 4.811 4.340 0.000 0.000 0.280 186 L C 1.318 178.188 176.870 0.001 0.000 1.006 186 L CA 0.394 55.236 54.840 0.003 0.000 0.836 186 L CB 1.622 43.684 42.059 0.004 0.000 1.221 186 L HN 0.937 nan 8.230 nan 0.000 0.418 187 G N 3.477 112.278 108.800 0.001 0.000 3.011 187 G HA2 -0.461 3.499 3.960 0.000 0.000 0.312 187 G HA3 -0.461 3.499 3.960 0.000 0.000 0.312 187 G C 0.996 175.895 174.900 -0.001 0.000 1.189 187 G CA 1.780 46.880 45.100 0.001 0.000 1.054 187 G HN 0.803 nan 8.290 nan 0.000 0.823 188 Q N -0.952 118.848 119.800 -0.001 0.000 1.941 188 Q HA 0.131 4.471 4.340 0.000 0.000 0.201 188 Q C 1.175 177.172 176.000 -0.004 0.000 0.982 188 Q CA 0.883 56.684 55.803 -0.003 0.000 0.839 188 Q CB 0.005 28.742 28.738 -0.003 0.000 0.904 188 Q HN 0.318 nan 8.270 nan 0.000 0.427 189 R N 1.187 121.684 120.500 -0.006 0.000 2.437 189 R HA 0.208 4.548 4.340 0.000 0.000 0.310 189 R C 0.495 176.790 176.300 -0.008 0.000 0.955 189 R CA 0.039 56.134 56.100 -0.009 0.000 0.851 189 R CB 1.393 31.685 30.300 -0.013 0.000 1.161 189 R HN 0.489 nan 8.270 nan 0.000 0.446 190 T N -1.744 112.805 114.554 -0.007 0.000 2.867 190 T HA -0.117 4.233 4.350 0.000 0.000 0.268 190 T C 0.518 175.214 174.700 -0.007 0.000 1.057 190 T CA 0.714 62.811 62.100 -0.005 0.000 1.136 190 T CB -0.293 68.572 68.868 -0.004 0.000 0.874 190 T HN 0.597 nan 8.240 nan 0.000 0.466 191 D N 2.559 122.952 120.400 -0.012 0.000 2.429 191 D HA 0.256 4.896 4.640 0.000 0.000 0.253 191 D C -0.121 176.166 176.300 -0.022 0.000 1.294 191 D CA 0.101 54.090 54.000 -0.018 0.000 1.063 191 D CB -0.045 40.740 40.800 -0.025 0.000 1.096 191 D HN 0.426 nan 8.370 nan 0.000 0.516 192 L N 0.878 122.093 121.223 -0.013 0.000 2.469 192 L HA 0.357 4.697 4.340 0.000 0.000 0.256 192 L C -0.665 176.207 176.870 0.004 0.000 1.006 192 L CA -1.117 53.717 54.840 -0.010 0.000 0.832 192 L CB 2.359 44.417 42.059 -0.002 0.000 1.421 192 L HN -0.001 nan 8.230 nan 0.000 0.410 193 D N 0.854 121.262 120.400 0.012 0.000 2.185 193 D HA 0.456 5.096 4.640 0.000 0.000 0.247 193 D C -0.794 175.529 176.300 0.038 0.000 1.027 193 D CA -0.322 53.697 54.000 0.033 0.000 0.861 193 D CB 1.930 42.758 40.800 0.047 0.000 1.202 193 D HN 0.213 nan 8.370 nan 0.000 0.453 194 K N 2.442 122.867 120.400 0.041 0.000 2.604 194 K HA 0.393 4.713 4.320 0.000 0.000 0.247 194 K C -1.715 174.910 176.600 0.042 0.000 0.956 194 K CA -0.808 55.499 56.287 0.034 0.000 0.896 194 K CB 0.778 33.294 32.500 0.027 0.000 1.131 194 K HN 0.311 nan 8.250 nan 0.000 0.440 195 L N 4.107 125.344 121.223 0.023 0.000 2.275 195 L HA 0.542 4.882 4.340 0.000 0.000 0.288 195 L C -0.858 176.022 176.870 0.017 0.000 1.046 195 L CA 0.408 55.257 54.840 0.016 0.000 0.805 195 L CB 1.519 43.538 42.059 -0.066 0.000 1.193 195 L HN 0.676 nan 8.230 nan 0.000 0.426 196 T N 4.786 119.380 114.554 0.066 0.000 2.906 196 T HA 0.589 4.939 4.350 0.000 0.000 0.302 196 T C -0.659 174.114 174.700 0.121 0.000 1.002 196 T CA -0.675 61.457 62.100 0.053 0.000 0.988 196 T CB 0.396 69.277 68.868 0.022 0.000 0.972 196 T HN 0.764 nan 8.240 nan 0.000 0.447 197 L N 2.024 123.328 121.223 0.136 0.000 2.313 197 L HA 0.789 5.129 4.340 0.000 0.000 0.283 197 L C -0.053 176.908 176.870 0.152 0.000 1.013 197 L CA -1.444 53.513 54.840 0.195 0.000 0.816 197 L CB 1.416 43.611 42.059 0.226 0.000 1.236 197 L HN 0.627 nan 8.230 nan 0.000 0.419 198 R N 3.111 123.660 120.500 0.083 0.000 2.229 198 R HA 0.713 5.053 4.340 0.000 0.000 0.328 198 R C -1.203 175.037 176.300 -0.099 0.000 1.009 198 R CA -0.610 55.463 56.100 -0.045 0.000 0.864 198 R CB 1.269 31.485 30.300 -0.140 0.000 1.085 198 R HN 0.507 nan 8.270 nan 0.000 0.453 199 I N 2.570 123.099 120.570 -0.069 0.000 2.433 199 I HA 0.320 4.490 4.170 0.000 0.000 0.292 199 I C -0.494 175.563 176.117 -0.101 0.000 1.001 199 I CA -0.546 60.772 61.300 0.029 0.000 1.119 199 I CB 1.256 39.377 38.000 0.203 0.000 1.289 199 I HN 0.519 nan 8.210 nan 0.000 0.438 200 W N 5.071 126.333 121.300 -0.063 0.000 2.469 200 W HA 0.554 5.214 4.660 -0.000 0.000 0.320 200 W C -0.642 175.868 176.519 -0.015 0.000 1.086 200 W CA -0.482 56.799 57.345 -0.107 0.000 1.211 200 W CB 2.213 31.564 29.460 -0.181 0.000 1.298 200 W HN 0.299 nan 8.180 nan 0.000 0.525 201 T N 0.628 115.310 114.554 0.212 0.000 2.886 201 T HA 0.031 4.381 4.350 0.000 0.000 0.292 201 T C 0.748 175.521 174.700 0.121 0.000 1.012 201 T CA -0.625 61.563 62.100 0.147 0.000 0.982 201 T CB 1.927 70.869 68.868 0.123 0.000 1.018 201 T HN 0.403 nan 8.240 nan 0.000 0.451 202 D N 0.880 121.334 120.400 0.089 0.000 2.351 202 D HA 0.066 4.706 4.640 0.000 0.000 0.216 202 D C 1.581 177.916 176.300 0.059 0.000 0.968 202 D CA 1.260 55.299 54.000 0.065 0.000 0.899 202 D CB -0.282 40.546 40.800 0.046 0.000 0.907 202 D HN 0.978 nan 8.370 nan 0.000 0.514 203 G N -0.806 108.031 108.800 0.062 0.000 2.391 203 G HA2 -0.325 3.635 3.960 0.000 0.000 0.204 203 G HA3 -0.325 3.635 3.960 0.000 0.000 0.204 203 G C 1.288 176.207 174.900 0.033 0.000 1.012 203 G CA 0.536 45.667 45.100 0.051 0.000 0.651 203 G HN 0.330 nan 8.290 nan 0.000 0.494 204 S N -0.207 115.503 115.700 0.017 0.000 2.380 204 S HA 0.008 4.478 4.470 0.000 0.000 0.229 204 S C 1.529 176.128 174.600 -0.001 0.000 1.050 204 S CA 2.754 60.946 58.200 -0.013 0.000 1.100 204 S CB -0.480 62.703 63.200 -0.029 0.000 0.984 204 S HN 1.741 nan 8.310 nan 0.000 0.434 205 V N -2.663 117.264 119.914 0.021 0.000 3.166 205 V HA 0.731 4.851 4.120 0.000 0.000 0.317 205 V C 0.121 176.251 176.094 0.061 0.000 1.136 205 V CA -0.841 61.480 62.300 0.034 0.000 1.035 205 V CB 1.336 33.179 31.823 0.033 0.000 1.110 205 V HN 0.120 nan 8.190 nan 0.000 0.450 206 T N 1.133 115.731 114.554 0.073 0.000 2.944 206 T HA 0.490 4.840 4.350 0.000 0.000 0.284 206 T C -1.975 172.810 174.700 0.142 0.000 1.010 206 T CA -1.172 60.990 62.100 0.103 0.000 1.025 206 T CB 1.774 70.702 68.868 0.101 0.000 1.079 206 T HN 0.692 nan 8.240 nan 0.000 0.516 207 P HA -0.010 nan 4.420 nan 0.000 0.215 207 P C 1.610 179.141 177.300 0.385 0.000 1.153 207 P CA 0.743 64.022 63.100 0.297 0.000 0.853 207 P CB 0.148 32.019 31.700 0.285 0.000 0.788 208 L N -0.484 120.997 121.223 0.429 0.000 2.017 208 L HA -0.206 4.134 4.340 0.000 0.000 0.208 208 L C 2.309 179.205 176.870 0.044 0.000 1.073 208 L CA 1.742 56.723 54.840 0.234 0.000 0.745 208 L CB -0.575 41.672 42.059 0.313 0.000 0.894 208 L HN -0.028 nan 8.230 nan 0.000 0.432 209 E N -0.280 119.965 120.200 0.076 0.000 2.070 209 E HA -0.287 4.063 4.350 0.000 0.000 0.197 209 E C 2.158 178.769 176.600 0.018 0.000 1.004 209 E CA 1.307 57.726 56.400 0.033 0.000 0.805 209 E CB -0.297 29.428 29.700 0.042 0.000 0.744 209 E HN 0.613 nan 8.360 nan 0.000 0.451 210 A N 1.468 124.316 122.820 0.046 0.000 1.851 210 A HA -0.222 4.098 4.320 0.000 0.000 0.216 210 A C 2.257 179.848 177.584 0.012 0.000 1.195 210 A CA 1.619 53.682 52.037 0.045 0.000 0.622 210 A CB -0.856 18.195 19.000 0.085 0.000 0.831 210 A HN 0.266 nan 8.150 nan 0.000 0.444 211 L N 0.847 122.060 121.223 -0.017 0.000 2.013 211 L HA -0.270 4.070 4.340 0.000 0.000 0.212 211 L C 1.891 178.708 176.870 -0.088 0.000 1.073 211 L CA 2.758 57.547 54.840 -0.085 0.000 0.753 211 L CB -1.006 40.880 42.059 -0.288 0.000 0.890 211 L HN 0.564 nan 8.230 nan 0.000 0.432 212 N N -1.219 117.422 118.700 -0.097 0.000 2.084 212 N HA -0.232 4.508 4.740 0.000 0.000 0.190 212 N C 1.731 177.202 175.510 -0.065 0.000 1.030 212 N CA 1.482 54.476 53.050 -0.094 0.000 0.849 212 N CB -0.252 38.181 38.487 -0.089 0.000 1.012 212 N HN 0.563 nan 8.380 nan 0.000 0.423 213 Q N 0.664 120.440 119.800 -0.040 0.000 2.124 213 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 213 Q C 2.250 178.238 176.000 -0.020 0.000 0.977 213 Q CA 1.340 57.127 55.803 -0.027 0.000 0.850 213 Q CB -0.134 28.599 28.738 -0.009 0.000 0.901 213 Q HN 0.425 nan 8.270 nan 0.000 0.429 214 A N 0.575 123.387 122.820 -0.013 0.000 1.855 214 A HA -0.136 4.184 4.320 0.000 0.000 0.215 214 A C 2.351 179.925 177.584 -0.017 0.000 1.191 214 A CA 1.475 53.512 52.037 0.000 0.000 0.613 214 A CB -0.722 18.285 19.000 0.011 0.000 0.829 214 A HN 0.217 nan 8.150 nan 0.000 0.442 215 V N 0.105 119.994 119.914 -0.043 0.000 2.490 215 V HA -0.185 3.935 4.120 0.000 0.000 0.250 215 V C 2.541 178.593 176.094 -0.069 0.000 1.061 215 V CA 2.014 64.278 62.300 -0.060 0.000 1.064 215 V CB -0.748 31.025 31.823 -0.082 0.000 0.670 215 V HN 0.492 nan 8.190 nan 0.000 0.461 216 E N 0.561 120.719 120.200 -0.070 0.000 2.046 216 E HA -0.098 4.252 4.350 0.000 0.000 0.190 216 E C 2.119 178.664 176.600 -0.093 0.000 0.982 216 E CA 1.235 57.585 56.400 -0.084 0.000 0.800 216 E CB -0.220 29.434 29.700 -0.076 0.000 0.756 216 E HN 0.623 nan 8.360 nan 0.000 0.449 217 I N 0.622 121.158 120.570 -0.056 0.000 2.423 217 I HA -0.267 3.903 4.170 0.000 0.000 0.254 217 I C 2.407 178.523 176.117 -0.001 0.000 1.151 217 I CA 0.448 61.724 61.300 -0.041 0.000 1.421 217 I CB -0.194 37.831 38.000 0.041 0.000 1.079 217 I HN 0.080 nan 8.210 nan 0.000 0.431 218 L N 0.455 121.679 121.223 0.003 0.000 2.044 218 L HA -0.088 4.252 4.340 0.000 0.000 0.205 218 L C 2.675 179.516 176.870 -0.048 0.000 1.075 218 L CA 1.638 56.489 54.840 0.017 0.000 0.747 218 L CB -0.512 41.538 42.059 -0.015 0.000 0.903 218 L HN 0.036 nan 8.230 nan 0.000 0.435 219 R N -0.482 119.957 120.500 -0.101 0.000 2.083 219 R HA -0.222 4.118 4.340 0.000 0.000 0.237 219 R C 2.222 178.394 176.300 -0.213 0.000 1.137 219 R CA 1.805 57.821 56.100 -0.141 0.000 0.951 219 R CB -0.386 29.835 30.300 -0.132 0.000 0.851 219 R HN 0.484 nan 8.270 nan 0.000 0.434 220 E N -0.456 119.575 120.200 -0.281 0.000 2.171 220 E HA -0.224 4.126 4.350 0.000 0.000 0.197 220 E C 1.618 177.697 176.600 -0.868 0.000 0.997 220 E CA 1.232 57.328 56.400 -0.506 0.000 0.810 220 E CB 0.068 29.493 29.700 -0.458 0.000 0.738 220 E HN 0.407 nan 8.360 nan 0.000 0.467 221 H N -1.006 117.836 119.070 -0.381 0.000 2.525 221 H HA 0.009 4.565 4.556 0.000 0.000 0.275 221 H C 1.626 176.927 175.328 -0.046 0.000 0.984 221 H CA 0.427 56.336 56.048 -0.232 0.000 1.264 221 H CB 0.422 30.202 29.762 0.030 0.000 1.432 221 H HN 0.161 nan 8.280 nan 0.000 0.549 222 L N -0.053 121.143 121.223 -0.045 0.000 2.376 222 L HA -0.049 4.291 4.340 0.000 0.000 0.219 222 L C 2.323 179.154 176.870 -0.065 0.000 1.133 222 L CA 1.222 55.981 54.840 -0.134 0.000 0.816 222 L CB -0.421 41.521 42.059 -0.196 0.000 0.933 222 L HN 0.145 nan 8.230 nan 0.000 0.449 223 T N -2.331 112.170 114.554 -0.088 0.000 3.057 223 T HA -0.072 4.278 4.350 0.000 0.000 0.254 223 T C 1.295 176.122 174.700 0.212 0.000 1.094 223 T CA 0.227 62.320 62.100 -0.012 0.000 1.088 223 T CB -0.119 68.676 68.868 -0.122 0.000 0.934 223 T HN 0.144 nan 8.240 nan 0.000 0.497 224 Y N 0.311 120.771 120.300 0.267 0.000 2.619 224 Y HA 0.286 4.836 4.550 0.000 0.000 0.308 224 Y C 0.584 176.594 175.900 0.183 0.000 1.192 224 Y CA -0.886 57.338 58.100 0.206 0.000 1.319 224 Y CB -0.825 37.760 38.460 0.208 0.000 1.030 224 Y HN 0.305 nan 8.280 nan 0.000 0.517 225 F N -1.964 118.082 119.950 0.160 0.000 2.668 225 F HA 0.183 4.710 4.527 0.000 0.000 0.297 225 F C 1.946 177.786 175.800 0.066 0.000 1.124 225 F CA -0.230 57.825 58.000 0.092 0.000 1.353 225 F CB -0.027 39.008 39.000 0.058 0.000 0.992 225 F HN -0.120 nan 8.300 nan 0.000 0.524 226 S N 0.591 116.428 115.700 0.229 0.000 2.327 226 S HA -0.038 4.432 4.470 0.000 0.000 0.213 226 S C 0.985 175.641 174.600 0.094 0.000 1.032 226 S CA 0.370 58.656 58.200 0.143 0.000 0.960 226 S CB -0.293 62.984 63.200 0.127 0.000 0.900 226 S HN 0.436 nan 8.310 nan 0.000 0.469 227 N N 2.743 121.487 118.700 0.072 0.000 2.439 227 N HA 0.308 5.048 4.740 0.000 0.000 0.243 227 N C -2.927 172.596 175.510 0.022 0.000 1.088 227 N CA -0.942 52.131 53.050 0.039 0.000 0.940 227 N CB 0.440 38.943 38.487 0.026 0.000 1.180 227 N HN 0.174 nan 8.380 nan 0.000 0.505 228 P HA 0.266 nan 4.420 nan 0.000 0.274 228 P C -0.402 176.898 177.300 -0.000 0.000 1.256 228 P CA -0.254 62.852 63.100 0.011 0.000 0.795 228 P CB 0.816 32.528 31.700 0.020 0.000 1.038 229 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 229 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481