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 1dfg_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.821 174.900 -0.132 0.000 0.946 2 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 3 F N -0.873 119.080 119.950 0.005 0.000 2.805 3 F HA 0.437 4.964 4.527 -0.000 0.000 0.301 3 F C 1.211 177.009 175.800 -0.003 0.000 1.196 3 F CA 0.175 58.180 58.000 0.009 0.000 1.439 3 F CB -0.190 38.830 39.000 0.033 0.000 1.117 3 F HN 0.147 nan 8.300 nan 0.000 0.581 4 L N -0.794 120.367 121.223 -0.103 0.000 2.966 4 L HA 0.259 4.599 4.340 -0.000 0.000 0.262 4 L C 0.804 177.642 176.870 -0.053 0.000 1.165 4 L CA -0.194 54.623 54.840 -0.037 0.000 0.978 4 L CB 0.085 42.091 42.059 -0.089 0.000 1.337 4 L HN -0.088 nan 8.230 nan 0.000 0.563 5 S N 0.603 116.263 115.700 -0.066 0.000 2.596 5 S HA 0.246 4.716 4.470 -0.000 0.000 0.298 5 S C 1.160 175.736 174.600 -0.039 0.000 1.255 5 S CA 1.122 59.288 58.200 -0.057 0.000 1.083 5 S CB 0.409 63.580 63.200 -0.049 0.000 0.837 5 S HN 0.648 nan 8.310 nan 0.000 0.499 6 G N 3.316 112.087 108.800 -0.047 0.000 2.195 6 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.224 6 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.224 6 G C -0.113 174.738 174.900 -0.082 0.000 0.990 6 G CA -0.368 44.699 45.100 -0.055 0.000 0.639 6 G HN 0.536 nan 8.290 nan 0.000 0.514 7 K N 0.767 121.122 120.400 -0.074 0.000 2.183 7 K HA 0.508 4.828 4.320 -0.000 0.000 0.274 7 K C 0.186 176.705 176.600 -0.135 0.000 1.009 7 K CA -0.578 55.654 56.287 -0.093 0.000 0.888 7 K CB 1.214 33.687 32.500 -0.045 0.000 1.078 7 K HN 0.289 nan 8.250 nan 0.000 0.459 8 R N 3.422 123.765 120.500 -0.262 0.000 2.247 8 R HA 0.392 4.731 4.340 -0.000 0.000 0.329 8 R C -0.054 176.109 176.300 -0.227 0.000 1.014 8 R CA -0.499 55.258 56.100 -0.573 0.000 0.907 8 R CB 0.609 30.086 30.300 -1.372 0.000 1.146 8 R HN 0.387 nan 8.270 nan 0.000 0.499 9 I N 3.671 124.318 120.570 0.128 0.000 2.525 9 I HA 0.302 4.471 4.170 -0.000 0.000 0.301 9 I C -0.194 176.246 176.117 0.539 0.000 0.992 9 I CA -1.189 60.316 61.300 0.341 0.000 1.162 9 I CB 1.576 39.690 38.000 0.189 0.000 1.332 9 I HN 0.341 nan 8.210 nan 0.000 0.458 10 L N 6.478 128.014 121.223 0.521 0.000 2.287 10 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 10 L C -0.715 176.250 176.870 0.158 0.000 1.022 10 L CA -0.272 54.732 54.840 0.273 0.000 0.814 10 L CB 1.423 43.663 42.059 0.301 0.000 1.217 10 L HN 0.297 nan 8.230 nan 0.000 0.420 11 V N 4.167 124.003 119.914 -0.130 0.000 2.513 11 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 11 V C 0.364 176.450 176.094 -0.014 0.000 1.035 11 V CA -0.198 62.054 62.300 -0.081 0.000 0.889 11 V CB 1.866 33.533 31.823 -0.260 0.000 0.988 11 V HN 0.948 nan 8.190 nan 0.000 0.440 12 T N -0.049 114.548 114.554 0.072 0.000 2.919 12 T HA 0.668 5.018 4.350 -0.000 0.000 0.282 12 T C 0.876 175.620 174.700 0.074 0.000 1.020 12 T CA -0.103 62.033 62.100 0.059 0.000 0.994 12 T CB 1.504 70.380 68.868 0.012 0.000 1.180 12 T HN 1.819 nan 8.240 nan 0.000 0.566 13 G N -0.037 108.792 108.800 0.048 0.000 2.305 13 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.287 13 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.287 13 G C -0.026 174.946 174.900 0.120 0.000 1.036 13 G CA 0.103 45.233 45.100 0.050 0.000 0.887 13 G HN 1.015 nan 8.290 nan 0.000 0.505 14 V N -0.368 119.664 119.914 0.198 0.000 2.461 14 V HA 0.611 4.731 4.120 -0.000 0.000 0.275 14 V C 1.064 177.293 176.094 0.226 0.000 1.047 14 V CA 0.822 63.279 62.300 0.260 0.000 0.955 14 V CB 1.310 33.375 31.823 0.404 0.000 0.988 14 V HN 0.981 nan 8.190 nan 0.000 0.471 15 A N 3.950 126.889 122.820 0.199 0.000 2.377 15 A HA 0.606 4.926 4.320 -0.000 0.000 0.209 15 A C 0.549 178.240 177.584 0.179 0.000 1.359 15 A CA 0.647 52.776 52.037 0.152 0.000 1.026 15 A CB 0.512 19.566 19.000 0.090 0.000 1.224 15 A HN 1.055 nan 8.150 nan 0.000 0.528 16 S N -1.611 114.215 115.700 0.210 0.000 2.636 16 S HA 0.350 4.820 4.470 -0.000 0.000 0.266 16 S C -0.145 174.396 174.600 -0.098 0.000 1.147 16 S CA -0.291 58.017 58.200 0.181 0.000 0.815 16 S CB 0.507 63.740 63.200 0.054 0.000 1.119 16 S HN 0.071 nan 8.310 nan 0.000 0.470 17 K N 0.161 120.379 120.400 -0.303 0.000 2.442 17 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 17 K C 1.104 177.427 176.600 -0.460 0.000 1.044 17 K CA 1.028 56.783 56.287 -0.887 0.000 0.948 17 K CB -0.667 31.411 32.500 -0.703 0.000 0.762 17 K HN 0.504 nan 8.250 nan 0.000 0.472 18 L N 0.055 121.166 121.223 -0.186 0.000 2.477 18 L HA 0.058 4.398 4.340 -0.000 0.000 0.220 18 L C 0.665 177.527 176.870 -0.012 0.000 1.106 18 L CA -0.185 54.612 54.840 -0.071 0.000 0.851 18 L CB 0.141 42.179 42.059 -0.035 0.000 0.994 18 L HN -0.120 nan 8.230 nan 0.000 0.462 19 S N 0.620 116.321 115.700 0.001 0.000 2.563 19 S HA 0.025 4.495 4.470 -0.000 0.000 0.294 19 S C 1.606 176.262 174.600 0.093 0.000 1.279 19 S CA -0.186 58.049 58.200 0.058 0.000 1.069 19 S CB 0.663 63.923 63.200 0.099 0.000 0.828 19 S HN 0.157 nan 8.310 nan 0.000 0.497 20 I N 3.027 123.642 120.570 0.074 0.000 2.145 20 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 20 I C 2.476 178.654 176.117 0.102 0.000 1.075 20 I CA 1.763 63.111 61.300 0.080 0.000 1.332 20 I CB -0.446 37.590 38.000 0.060 0.000 1.033 20 I HN 0.810 nan 8.210 nan 0.000 0.410 21 A N -0.527 122.358 122.820 0.109 0.000 2.076 21 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 21 A C 2.186 179.859 177.584 0.148 0.000 1.160 21 A CA 1.493 53.603 52.037 0.123 0.000 0.653 21 A CB -0.922 18.156 19.000 0.130 0.000 0.801 21 A HN 0.592 nan 8.150 nan 0.000 0.455 22 Y N 0.539 120.853 120.300 0.022 0.000 2.133 22 Y HA -0.011 4.539 4.550 -0.000 0.000 0.287 22 Y C 2.460 178.345 175.900 -0.024 0.000 1.134 22 Y CA 1.583 59.653 58.100 -0.051 0.000 1.133 22 Y CB -0.834 37.500 38.460 -0.211 0.000 0.987 22 Y HN 0.229 nan 8.280 nan 0.000 0.502 23 G N 0.635 109.507 108.800 0.120 0.000 2.469 23 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 23 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 23 G C 1.729 176.632 174.900 0.005 0.000 1.150 23 G CA 1.522 46.653 45.100 0.051 0.000 0.763 23 G HN 0.513 nan 8.290 nan 0.000 0.561 24 I N 1.350 121.942 120.570 0.037 0.000 2.179 24 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 24 I C 3.322 179.451 176.117 0.020 0.000 1.088 24 I CA 1.004 62.331 61.300 0.045 0.000 1.357 24 I CB -0.267 37.773 38.000 0.067 0.000 1.051 24 I HN 0.249 nan 8.210 nan 0.000 0.409 25 A N 0.165 122.985 122.820 -0.000 0.000 1.873 25 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 25 A C 2.259 179.832 177.584 -0.019 0.000 1.193 25 A CA 1.932 53.974 52.037 0.007 0.000 0.629 25 A CB -0.792 18.266 19.000 0.096 0.000 0.826 25 A HN 0.488 nan 8.150 nan 0.000 0.447 26 Q N -0.904 118.799 119.800 -0.160 0.000 2.030 26 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 26 Q C 2.523 178.524 176.000 0.003 0.000 0.986 26 Q CA 1.591 57.311 55.803 -0.139 0.000 0.843 26 Q CB -0.433 28.164 28.738 -0.234 0.000 0.904 26 Q HN 0.694 nan 8.270 nan 0.000 0.420 27 A N 0.841 123.660 122.820 -0.003 0.000 1.883 27 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 27 A C 2.070 179.658 177.584 0.006 0.000 1.186 27 A CA 1.632 53.681 52.037 0.019 0.000 0.624 27 A CB -0.577 18.451 19.000 0.046 0.000 0.822 27 A HN 0.322 nan 8.150 nan 0.000 0.444 28 M N -1.976 117.642 119.600 0.030 0.000 2.213 28 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 28 M C 2.152 178.454 176.300 0.005 0.000 1.062 28 M CA 1.893 57.202 55.300 0.015 0.000 1.105 28 M CB -0.406 32.223 32.600 0.049 0.000 1.385 28 M HN 0.745 nan 8.290 nan 0.000 0.417 29 H N 0.234 119.284 119.070 -0.034 0.000 2.363 29 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 29 H C 2.112 177.412 175.328 -0.047 0.000 1.074 29 H CA 1.612 57.650 56.048 -0.017 0.000 1.354 29 H CB 0.029 29.795 29.762 0.007 0.000 1.397 29 H HN 0.165 nan 8.280 nan 0.000 0.516 30 R N 0.375 120.839 120.500 -0.061 0.000 2.152 30 R HA -0.090 4.249 4.340 -0.000 0.000 0.232 30 R C 0.657 176.831 176.300 -0.209 0.000 1.117 30 R CA 1.416 57.446 56.100 -0.116 0.000 0.981 30 R CB 0.148 30.425 30.300 -0.039 0.000 0.870 30 R HN 0.350 nan 8.270 nan 0.000 0.451 31 E N -0.667 119.374 120.200 -0.265 0.000 2.444 31 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 31 E C 0.544 176.952 176.600 -0.320 0.000 1.041 31 E CA 0.564 56.706 56.400 -0.430 0.000 0.883 31 E CB 0.921 30.130 29.700 -0.819 0.000 1.024 31 E HN 0.587 nan 8.360 nan 0.000 0.470 32 G N 1.009 109.656 108.800 -0.254 0.000 2.132 32 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.234 32 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.234 32 G C 0.477 175.301 174.900 -0.127 0.000 0.989 32 G CA 0.134 45.114 45.100 -0.200 0.000 0.676 32 G HN 0.478 nan 8.290 nan 0.000 0.522 33 A N -0.338 122.426 122.820 -0.093 0.000 2.304 33 A HA 0.692 5.012 4.320 -0.000 0.000 0.271 33 A C 0.363 177.983 177.584 0.060 0.000 1.091 33 A CA -0.108 51.919 52.037 -0.016 0.000 0.812 33 A CB 0.521 19.528 19.000 0.012 0.000 1.056 33 A HN 0.403 nan 8.150 nan 0.000 0.489 34 E N 0.646 120.900 120.200 0.091 0.000 2.174 34 E HA 0.471 4.821 4.350 -0.000 0.000 0.282 34 E C -1.110 175.719 176.600 0.382 0.000 0.992 34 E CA -0.136 56.401 56.400 0.229 0.000 0.803 34 E CB 1.159 30.981 29.700 0.204 0.000 1.090 34 E HN 0.519 nan 8.360 nan 0.000 0.396 35 L N 1.832 123.295 121.223 0.401 0.000 2.334 35 L HA 0.759 5.099 4.340 -0.000 0.000 0.272 35 L C -0.225 176.740 176.870 0.157 0.000 1.020 35 L CA -0.817 54.189 54.840 0.278 0.000 0.812 35 L CB 1.725 43.820 42.059 0.060 0.000 1.264 35 L HN 0.518 nan 8.230 nan 0.000 0.439 36 A N 1.635 124.372 122.820 -0.139 0.000 2.435 36 A HA 0.880 5.200 4.320 -0.000 0.000 0.304 36 A C -1.479 175.861 177.584 -0.407 0.000 1.064 36 A CA -0.350 51.486 52.037 -0.335 0.000 0.727 36 A CB 1.238 19.773 19.000 -0.775 0.000 1.284 36 A HN 0.445 nan 8.150 nan 0.000 0.415 37 F N 0.187 120.083 119.950 -0.090 0.000 2.561 37 F HA 0.727 5.254 4.527 -0.000 0.000 0.321 37 F C 0.825 176.596 175.800 -0.048 0.000 1.065 37 F CA -0.183 57.808 58.000 -0.015 0.000 0.934 37 F CB 2.703 41.733 39.000 0.050 0.000 1.215 37 F HN 0.659 nan 8.300 nan 0.000 0.471 38 T N -0.798 113.845 114.554 0.148 0.000 2.924 38 T HA 0.776 5.125 4.350 -0.000 0.000 0.291 38 T C -1.354 173.413 174.700 0.111 0.000 1.045 38 T CA -0.695 61.404 62.100 -0.002 0.000 1.015 38 T CB 1.815 70.585 68.868 -0.164 0.000 1.103 38 T HN 0.567 nan 8.240 nan 0.000 0.496 39 Y N -0.632 119.658 120.300 -0.016 0.000 2.545 39 Y HA 0.574 5.124 4.550 -0.000 0.000 0.348 39 Y C 1.170 177.044 175.900 -0.043 0.000 1.002 39 Y CA -1.376 56.716 58.100 -0.015 0.000 1.039 39 Y CB 1.740 40.187 38.460 -0.021 0.000 1.271 39 Y HN 0.737 nan 8.280 nan 0.000 0.467 40 Q N 1.767 121.602 119.800 0.058 0.000 2.083 40 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 40 Q C -0.722 175.288 176.000 0.017 0.000 0.969 40 Q CA 1.787 57.575 55.803 -0.024 0.000 0.838 40 Q CB 0.186 28.916 28.738 -0.012 0.000 0.900 40 Q HN 0.966 nan 8.270 nan 0.000 0.436 41 N N -1.943 116.862 118.700 0.175 0.000 3.106 41 N HA 0.097 4.837 4.740 -0.000 0.000 0.253 41 N C -0.736 174.900 175.510 0.210 0.000 1.506 41 N CA -0.371 52.771 53.050 0.154 0.000 0.876 41 N CB 0.006 38.519 38.487 0.044 0.000 1.452 41 N HN -0.251 nan 8.380 nan 0.000 0.542 42 D N -0.427 120.036 120.400 0.106 0.000 2.218 42 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 42 D C 1.360 177.634 176.300 -0.044 0.000 0.976 42 D CA 1.309 55.320 54.000 0.020 0.000 0.853 42 D CB 0.034 40.839 40.800 0.007 0.000 0.939 42 D HN 0.700 nan 8.370 nan 0.000 0.481 43 K N 0.312 120.700 120.400 -0.021 0.000 2.147 43 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 43 K C 1.541 178.100 176.600 -0.068 0.000 1.049 43 K CA 0.923 57.185 56.287 -0.042 0.000 0.936 43 K CB 0.007 32.492 32.500 -0.024 0.000 0.722 43 K HN -0.021 nan 8.250 nan 0.000 0.446 44 L N 0.975 122.166 121.223 -0.053 0.000 2.463 44 L HA 0.206 4.546 4.340 -0.000 0.000 0.219 44 L C 2.039 178.775 176.870 -0.224 0.000 1.088 44 L CA 1.057 55.850 54.840 -0.078 0.000 0.849 44 L CB -0.759 41.316 42.059 0.026 0.000 1.012 44 L HN 0.257 nan 8.230 nan 0.000 0.468 45 K N 0.329 120.479 120.400 -0.416 0.000 2.097 45 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 45 K C 1.908 178.175 176.600 -0.554 0.000 1.052 45 K CA 2.115 57.866 56.287 -0.894 0.000 0.932 45 K CB -0.415 31.540 32.500 -0.909 0.000 0.716 45 K HN 0.346 nan 8.250 nan 0.000 0.455 46 G N 0.218 108.796 108.800 -0.369 0.000 2.421 46 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 46 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 46 G C 1.533 176.222 174.900 -0.351 0.000 1.143 46 G CA 0.777 45.692 45.100 -0.308 0.000 0.784 46 G HN 0.280 nan 8.290 nan 0.000 0.541 47 R N 0.589 120.865 120.500 -0.373 0.000 2.066 47 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 47 R C 2.526 178.395 176.300 -0.718 0.000 1.131 47 R CA 1.648 57.410 56.100 -0.564 0.000 0.955 47 R CB -1.055 28.985 30.300 -0.433 0.000 0.851 47 R HN 0.171 nan 8.270 nan 0.000 0.432 48 V N 1.368 121.046 119.914 -0.393 0.000 2.343 48 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 48 V C 2.189 178.094 176.094 -0.316 0.000 1.051 48 V CA 2.241 64.403 62.300 -0.231 0.000 1.036 48 V CB -0.539 31.252 31.823 -0.053 0.000 0.654 48 V HN 0.428 nan 8.190 nan 0.000 0.451 49 E N -0.314 119.695 120.200 -0.317 0.000 2.110 49 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 49 E C 2.295 178.741 176.600 -0.256 0.000 0.988 49 E CA 1.346 57.589 56.400 -0.262 0.000 0.804 49 E CB -0.067 29.489 29.700 -0.241 0.000 0.745 49 E HN 0.696 nan 8.360 nan 0.000 0.458 50 E N -0.005 120.006 120.200 -0.314 0.000 2.047 50 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 50 E C 1.786 178.282 176.600 -0.174 0.000 0.987 50 E CA 0.853 57.090 56.400 -0.272 0.000 0.799 50 E CB 0.011 29.496 29.700 -0.359 0.000 0.752 50 E HN 0.116 nan 8.360 nan 0.000 0.449 51 F N 0.955 120.793 119.950 -0.186 0.000 2.134 51 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 51 F C 2.429 178.011 175.800 -0.363 0.000 1.097 51 F CA 0.904 58.796 58.000 -0.181 0.000 1.264 51 F CB -1.335 37.603 39.000 -0.103 0.000 1.001 51 F HN 0.098 nan 8.300 nan 0.000 0.479 52 A N 0.472 123.038 122.820 -0.422 0.000 1.869 52 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 52 A C 2.524 179.994 177.584 -0.189 0.000 1.203 52 A CA 2.668 54.359 52.037 -0.578 0.000 0.638 52 A CB -1.487 17.227 19.000 -0.476 0.000 0.831 52 A HN 0.325 nan 8.150 nan 0.000 0.450 53 A N -1.067 121.673 122.820 -0.132 0.000 1.948 53 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 53 A C 2.099 179.655 177.584 -0.048 0.000 1.177 53 A CA 1.964 53.962 52.037 -0.066 0.000 0.636 53 A CB -0.691 18.270 19.000 -0.065 0.000 0.815 53 A HN 0.710 nan 8.150 nan 0.000 0.449 54 Q N -0.930 118.844 119.800 -0.044 0.000 2.224 54 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 54 Q C 0.645 176.567 176.000 -0.130 0.000 0.970 54 Q CA 0.849 56.632 55.803 -0.033 0.000 0.865 54 Q CB -0.173 28.587 28.738 0.037 0.000 0.922 54 Q HN 0.695 nan 8.270 nan 0.000 0.445 55 L N -0.459 120.649 121.223 -0.191 0.000 3.034 55 L HA 0.345 4.685 4.340 -0.000 0.000 0.245 55 L C 0.762 177.516 176.870 -0.192 0.000 1.295 55 L CA -0.202 54.358 54.840 -0.467 0.000 1.068 55 L CB 0.023 41.894 42.059 -0.314 0.000 1.426 55 L HN 0.169 nan 8.230 nan 0.000 0.531 56 G N 0.353 109.134 108.800 -0.032 0.000 2.258 56 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.274 56 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.274 56 G C 0.247 175.223 174.900 0.126 0.000 1.021 56 G CA 0.833 45.990 45.100 0.095 0.000 0.798 56 G HN 0.474 nan 8.290 nan 0.000 0.507 57 S N -0.429 115.338 115.700 0.111 0.000 2.568 57 S HA 0.634 5.104 4.470 -0.000 0.000 0.302 57 S C 0.230 174.866 174.600 0.061 0.000 1.082 57 S CA 0.177 58.464 58.200 0.145 0.000 1.009 57 S CB 1.526 64.911 63.200 0.309 0.000 1.069 57 S HN 0.511 nan 8.310 nan 0.000 0.500 58 D N 2.255 122.681 120.400 0.044 0.000 2.636 58 D HA 0.159 4.799 4.640 -0.000 0.000 0.270 58 D C -0.270 176.014 176.300 -0.025 0.000 1.430 58 D CA -0.108 53.892 54.000 -0.001 0.000 0.796 58 D CB -0.365 40.431 40.800 -0.007 0.000 1.117 58 D HN 0.463 nan 8.370 nan 0.000 0.480 59 I N 1.374 121.927 120.570 -0.030 0.000 2.310 59 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 59 I C -0.654 175.454 176.117 -0.015 0.000 1.073 59 I CA -0.845 60.380 61.300 -0.126 0.000 1.216 59 I CB 1.495 39.286 38.000 -0.348 0.000 1.415 59 I HN -0.227 nan 8.210 nan 0.000 0.480 60 V N 7.646 127.568 119.914 0.015 0.000 2.409 60 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 60 V C -0.106 176.070 176.094 0.136 0.000 1.017 60 V CA -0.383 61.989 62.300 0.120 0.000 0.841 60 V CB 2.052 33.931 31.823 0.093 0.000 1.003 60 V HN 0.502 nan 8.190 nan 0.000 0.426 61 L N 3.467 124.713 121.223 0.039 0.000 2.354 61 L HA 0.613 4.953 4.340 -0.000 0.000 0.264 61 L C -0.179 176.343 176.870 -0.580 0.000 1.008 61 L CA -0.676 54.068 54.840 -0.160 0.000 0.819 61 L CB 2.224 44.141 42.059 -0.237 0.000 1.339 61 L HN 0.632 nan 8.230 nan 0.000 0.420 62 Q N 1.215 120.529 119.800 -0.811 0.000 2.314 62 Q HA 0.417 4.757 4.340 -0.000 0.000 0.258 62 Q C -1.236 174.427 176.000 -0.562 0.000 0.954 62 Q CA -0.183 54.971 55.803 -1.083 0.000 0.890 62 Q CB 1.450 29.764 28.738 -0.706 0.000 1.210 62 Q HN 0.665 nan 8.270 nan 0.000 0.410 63 C N 4.415 123.428 119.300 -0.477 0.000 2.832 63 C HA 0.374 4.834 4.460 -0.000 0.000 0.383 63 C C -1.902 172.959 174.990 -0.215 0.000 1.046 63 C CA -0.679 58.154 59.018 -0.307 0.000 1.242 63 C CB 1.369 28.918 27.740 -0.317 0.000 1.693 63 C HN 0.989 nan 8.230 nan 0.000 0.497 64 D N 3.498 123.806 120.400 -0.154 0.000 2.453 64 D HA 0.274 4.914 4.640 -0.000 0.000 0.238 64 D C 1.010 177.275 176.300 -0.059 0.000 1.088 64 D CA -0.382 53.557 54.000 -0.101 0.000 0.854 64 D CB 1.678 42.423 40.800 -0.091 0.000 1.076 64 D HN 0.637 nan 8.370 nan 0.000 0.533 65 V N 2.275 122.171 119.914 -0.030 0.000 3.488 65 V HA 0.112 4.232 4.120 -0.000 0.000 0.273 65 V C 1.633 177.771 176.094 0.073 0.000 1.209 65 V CA 1.243 63.562 62.300 0.031 0.000 1.179 65 V CB -0.912 30.954 31.823 0.072 0.000 0.842 65 V HN 0.478 nan 8.190 nan 0.000 0.515 66 A N -0.277 122.563 122.820 0.033 0.000 2.072 66 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 66 A C 1.104 178.716 177.584 0.046 0.000 1.156 66 A CA 0.558 52.621 52.037 0.044 0.000 0.701 66 A CB -0.092 18.905 19.000 -0.005 0.000 0.816 66 A HN 0.592 nan 8.150 nan 0.000 0.458 67 E N 0.618 120.835 120.200 0.029 0.000 2.145 67 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 67 E C -0.673 175.952 176.600 0.041 0.000 0.883 67 E CA -0.486 55.930 56.400 0.026 0.000 0.748 67 E CB 1.237 30.935 29.700 -0.003 0.000 1.140 67 E HN 0.203 nan 8.360 nan 0.000 0.417 68 D N 2.413 122.854 120.400 0.068 0.000 2.158 68 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 68 D C 1.613 177.943 176.300 0.051 0.000 0.995 68 D CA 1.503 55.552 54.000 0.082 0.000 0.846 68 D CB 0.149 41.006 40.800 0.094 0.000 0.941 68 D HN 0.533 nan 8.370 nan 0.000 0.456 69 A N 0.451 123.288 122.820 0.029 0.000 1.902 69 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 69 A C 2.358 179.937 177.584 -0.009 0.000 1.181 69 A CA 2.033 54.078 52.037 0.013 0.000 0.623 69 A CB -0.683 18.320 19.000 0.005 0.000 0.818 69 A HN 0.234 nan 8.150 nan 0.000 0.443 70 S N -0.457 115.227 115.700 -0.026 0.000 2.356 70 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 70 S C 1.918 176.464 174.600 -0.090 0.000 1.032 70 S CA 1.404 59.562 58.200 -0.069 0.000 1.005 70 S CB -0.512 62.640 63.200 -0.079 0.000 0.867 70 S HN 0.486 nan 8.310 nan 0.000 0.449 71 I N 1.538 122.081 120.570 -0.045 0.000 2.127 71 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 71 I C 2.260 178.395 176.117 0.030 0.000 1.075 71 I CA 1.624 62.903 61.300 -0.034 0.000 1.334 71 I CB -0.507 37.529 38.000 0.060 0.000 1.040 71 I HN 0.284 nan 8.210 nan 0.000 0.405 72 D N 0.485 120.931 120.400 0.077 0.000 2.092 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 72 D C 2.197 178.531 176.300 0.058 0.000 0.994 72 D CA 1.864 55.927 54.000 0.106 0.000 0.828 72 D CB -0.533 40.310 40.800 0.071 0.000 0.963 72 D HN 0.276 nan 8.370 nan 0.000 0.450 73 T N 1.186 115.738 114.554 -0.003 0.000 2.759 73 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 73 T C 1.808 176.458 174.700 -0.083 0.000 1.042 73 T CA 0.934 63.013 62.100 -0.034 0.000 1.140 73 T CB -0.123 68.716 68.868 -0.049 0.000 0.864 73 T HN 0.132 nan 8.240 nan 0.000 0.455 74 M N 0.268 119.766 119.600 -0.170 0.000 2.099 74 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 74 M C 1.692 177.807 176.300 -0.308 0.000 1.067 74 M CA 1.735 56.850 55.300 -0.309 0.000 1.124 74 M CB -0.696 31.608 32.600 -0.493 0.000 1.353 74 M HN 0.212 nan 8.290 nan 0.000 0.410 75 F N 0.838 120.743 119.950 -0.076 0.000 2.216 75 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 75 F C 2.690 178.473 175.800 -0.029 0.000 1.085 75 F CA 1.285 59.254 58.000 -0.050 0.000 1.326 75 F CB -1.341 37.658 39.000 -0.001 0.000 1.027 75 F HN 0.265 nan 8.300 nan 0.000 0.497 76 A N -0.048 122.846 122.820 0.124 0.000 1.902 76 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 76 A C 2.218 179.819 177.584 0.029 0.000 1.181 76 A CA 1.686 53.767 52.037 0.074 0.000 0.623 76 A CB -0.529 18.497 19.000 0.043 0.000 0.818 76 A HN 0.351 nan 8.150 nan 0.000 0.443 77 E N -0.540 119.646 120.200 -0.024 0.000 2.107 77 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 77 E C 1.974 178.530 176.600 -0.072 0.000 0.982 77 E CA 0.953 57.321 56.400 -0.053 0.000 0.809 77 E CB -0.436 29.213 29.700 -0.085 0.000 0.756 77 E HN 0.478 nan 8.360 nan 0.000 0.459 78 L N 1.635 122.797 121.223 -0.102 0.000 1.989 78 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 78 L C 2.313 179.167 176.870 -0.026 0.000 1.071 78 L CA 2.387 57.134 54.840 -0.155 0.000 0.749 78 L CB -1.219 40.734 42.059 -0.177 0.000 0.890 78 L HN 0.135 nan 8.230 nan 0.000 0.431 79 G N -0.654 108.189 108.800 0.072 0.000 2.547 79 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.221 79 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.221 79 G C 1.686 176.646 174.900 0.100 0.000 1.140 79 G CA 1.231 46.408 45.100 0.128 0.000 0.760 79 G HN 0.480 nan 8.290 nan 0.000 0.583 80 K N -0.594 119.838 120.400 0.052 0.000 2.059 80 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 80 K C 2.417 179.056 176.600 0.064 0.000 1.050 80 K CA 1.541 57.854 56.287 0.044 0.000 0.927 80 K CB -0.392 32.117 32.500 0.014 0.000 0.714 80 K HN 0.260 nan 8.250 nan 0.000 0.447 81 V N -0.910 119.032 119.914 0.048 0.000 3.125 81 V HA -0.002 4.118 4.120 -0.000 0.000 0.249 81 V C -0.635 175.662 176.094 0.338 0.000 1.113 81 V CA 0.412 62.769 62.300 0.095 0.000 1.106 81 V CB 0.196 31.996 31.823 -0.038 0.000 0.768 81 V HN 0.337 nan 8.190 nan 0.000 0.468 82 W N 0.612 121.921 121.300 0.015 0.000 2.423 82 W HA 0.478 5.138 4.660 -0.000 0.000 0.286 82 W C -2.169 174.407 176.519 0.094 0.000 1.001 82 W CA -2.701 54.671 57.345 0.045 0.000 1.643 82 W CB 0.467 29.915 29.460 -0.020 0.000 1.593 82 W HN 0.150 nan 8.180 nan 0.000 0.403 83 P HA -0.159 nan 4.420 nan 0.000 0.218 83 P C 0.301 177.744 177.300 0.239 0.000 1.148 83 P CA 1.806 65.032 63.100 0.212 0.000 0.822 83 P CB 0.549 32.333 31.700 0.140 0.000 0.784 84 K N -0.916 119.634 120.400 0.251 0.000 2.477 84 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 84 K C -0.690 176.088 176.600 0.297 0.000 0.952 84 K CA -0.655 55.767 56.287 0.225 0.000 0.826 84 K CB 2.579 35.122 32.500 0.071 0.000 1.331 84 K HN -0.065 nan 8.250 nan 0.000 0.437 85 F N -1.493 118.440 119.950 -0.028 0.000 2.779 85 F HA 0.428 4.955 4.527 -0.000 0.000 0.316 85 F C -0.445 175.305 175.800 -0.082 0.000 1.164 85 F CA -1.081 56.844 58.000 -0.125 0.000 0.924 85 F CB 0.747 39.741 39.000 -0.010 0.000 1.348 85 F HN 0.318 nan 8.300 nan 0.000 0.467 86 D N 0.748 121.058 120.400 -0.150 0.000 2.395 86 D HA 0.453 5.093 4.640 -0.000 0.000 0.226 86 D C 0.784 176.973 176.300 -0.184 0.000 1.146 86 D CA 0.973 54.856 54.000 -0.194 0.000 0.830 86 D CB 0.504 41.231 40.800 -0.122 0.000 0.958 86 D HN 1.122 nan 8.370 nan 0.000 0.501 87 G N 1.243 109.877 108.800 -0.277 0.000 2.362 87 G HA2 0.142 4.101 3.960 -0.000 0.000 0.517 87 G HA3 0.142 4.101 3.960 -0.000 0.000 0.517 87 G C -1.240 173.887 174.900 0.378 0.000 1.256 87 G CA -0.698 44.331 45.100 -0.118 0.000 1.027 87 G HN 0.201 nan 8.290 nan 0.000 0.491 88 F N -2.482 117.610 119.950 0.236 0.000 2.693 88 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 88 F C -0.825 175.129 175.800 0.256 0.000 1.129 88 F CA -1.553 56.635 58.000 0.313 0.000 0.948 88 F CB 1.439 40.700 39.000 0.435 0.000 1.315 88 F HN 0.623 nan 8.300 nan 0.000 0.447 89 V N 2.737 122.955 119.914 0.507 0.000 2.328 89 V HA 0.237 4.357 4.120 -0.000 0.000 0.278 89 V C -0.498 175.877 176.094 0.469 0.000 1.021 89 V CA -0.420 62.095 62.300 0.359 0.000 0.838 89 V CB 0.683 32.629 31.823 0.204 0.000 0.999 89 V HN 0.919 nan 8.190 nan 0.000 0.447 90 H N 4.210 123.515 119.070 0.392 0.000 2.705 90 H HA 0.332 4.888 4.556 -0.000 0.000 0.291 90 H C -0.160 175.221 175.328 0.089 0.000 1.085 90 H CA 0.077 56.305 56.048 0.299 0.000 1.357 90 H CB 1.437 31.416 29.762 0.361 0.000 1.419 90 H HN 0.587 nan 8.280 nan 0.000 0.462 91 S N 6.803 122.432 115.700 -0.118 0.000 2.422 91 S HA 0.347 4.817 4.470 -0.000 0.000 0.226 91 S C -0.450 174.047 174.600 -0.171 0.000 1.242 91 S CA -0.532 57.618 58.200 -0.082 0.000 1.231 91 S CB -0.638 62.572 63.200 0.017 0.000 1.067 91 S HN 0.578 nan 8.310 nan 0.000 0.462 92 I N 1.024 121.350 120.570 -0.406 0.000 2.693 92 I HA 0.825 4.995 4.170 -0.000 0.000 0.303 92 I C 0.466 176.535 176.117 -0.080 0.000 1.025 92 I CA -0.575 60.563 61.300 -0.269 0.000 1.086 92 I CB 2.301 40.059 38.000 -0.404 0.000 1.268 92 I HN 0.425 nan 8.210 nan 0.000 0.440 93 G N 3.583 112.399 108.800 0.028 0.000 2.616 93 G HA2 0.611 4.571 3.960 -0.000 0.000 0.294 93 G HA3 0.611 4.571 3.960 -0.000 0.000 0.294 93 G C -2.056 172.960 174.900 0.193 0.000 1.489 93 G CA -0.413 44.743 45.100 0.094 0.000 0.836 93 G HN 0.473 nan 8.290 nan 0.000 0.527 94 F N 0.311 120.249 119.950 -0.020 0.000 2.746 94 F HA 0.740 5.267 4.527 -0.000 0.000 0.311 94 F C -1.215 174.565 175.800 -0.034 0.000 1.135 94 F CA 0.253 58.237 58.000 -0.025 0.000 0.954 94 F CB 1.389 40.384 39.000 -0.009 0.000 1.276 94 F HN 1.554 nan 8.300 nan 0.000 0.440 95 A N 4.141 126.167 122.820 -1.324 0.000 2.599 95 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 95 A C -3.262 173.617 177.584 -1.175 0.000 1.055 95 A CA -1.419 50.055 52.037 -0.938 0.000 0.683 95 A CB 1.527 20.264 19.000 -0.438 0.000 1.278 95 A HN 0.348 nan 8.150 nan 0.000 0.412 96 P HA 0.261 nan 4.420 nan 0.000 0.271 96 P C 1.259 178.429 177.300 -0.216 0.000 1.216 96 P CA 0.670 63.600 63.100 -0.284 0.000 0.771 96 P CB 1.077 32.743 31.700 -0.057 0.000 0.864 97 G N 3.210 111.924 108.800 -0.143 0.000 2.469 97 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 97 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 97 G C 0.996 175.862 174.900 -0.056 0.000 1.136 97 G CA 0.748 45.792 45.100 -0.094 0.000 0.759 97 G HN 0.578 nan 8.290 nan 0.000 0.562 98 D N 0.396 120.775 120.400 -0.034 0.000 2.228 98 D HA -0.164 4.476 4.640 -0.000 0.000 0.203 98 D C 2.002 178.292 176.300 -0.017 0.000 0.988 98 D CA 0.924 54.915 54.000 -0.015 0.000 0.864 98 D CB -0.419 40.378 40.800 -0.005 0.000 0.928 98 D HN 0.253 nan 8.370 nan 0.000 0.469 99 Q N -0.314 119.464 119.800 -0.036 0.000 2.224 99 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 99 Q C 1.159 177.152 176.000 -0.011 0.000 0.970 99 Q CA 0.517 56.306 55.803 -0.024 0.000 0.865 99 Q CB 0.049 28.754 28.738 -0.054 0.000 0.922 99 Q HN 0.352 nan 8.270 nan 0.000 0.445 100 L N 1.086 122.289 121.223 -0.034 0.000 3.034 100 L HA 0.282 4.622 4.340 -0.000 0.000 0.245 100 L C -0.533 176.353 176.870 0.025 0.000 1.295 100 L CA -0.104 54.728 54.840 -0.012 0.000 1.068 100 L CB -0.640 41.388 42.059 -0.053 0.000 1.426 100 L HN -0.019 nan 8.230 nan 0.000 0.531 101 D N -0.046 120.373 120.400 0.032 0.000 2.686 101 D HA 0.546 5.186 4.640 -0.000 0.000 0.249 101 D C 0.486 176.814 176.300 0.046 0.000 1.260 101 D CA 0.459 54.482 54.000 0.038 0.000 0.910 101 D CB 1.676 42.489 40.800 0.022 0.000 1.323 101 D HN 0.313 nan 8.370 nan 0.000 0.561 102 G N 3.229 112.064 108.800 0.059 0.000 2.681 102 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 102 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 102 G C -0.292 174.655 174.900 0.080 0.000 1.353 102 G CA -0.395 44.740 45.100 0.059 0.000 0.872 102 G HN 0.736 nan 8.290 nan 0.000 0.557 103 D N -0.090 120.351 120.400 0.068 0.000 2.662 103 D HA -0.054 4.586 4.640 -0.000 0.000 0.237 103 D C 1.400 177.756 176.300 0.093 0.000 1.154 103 D CA 0.763 54.811 54.000 0.081 0.000 0.861 103 D CB 0.185 41.012 40.800 0.044 0.000 1.146 103 D HN 0.599 nan 8.370 nan 0.000 0.518 104 Y N 4.770 125.094 120.300 0.040 0.000 2.114 104 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 104 Y C 1.762 177.687 175.900 0.041 0.000 1.165 104 Y CA 1.639 59.766 58.100 0.045 0.000 1.148 104 Y CB -0.398 38.097 38.460 0.059 0.000 0.972 104 Y HN 0.339 nan 8.280 nan 0.000 0.504 105 V N 1.092 120.830 119.914 -0.292 0.000 2.307 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 105 V C 2.179 178.128 176.094 -0.242 0.000 1.045 105 V CA 2.154 64.233 62.300 -0.368 0.000 1.024 105 V CB -0.802 30.936 31.823 -0.140 0.000 0.651 105 V HN 0.421 nan 8.190 nan 0.000 0.449 106 N N 0.642 119.268 118.700 -0.123 0.000 2.120 106 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 106 N C 1.861 177.322 175.510 -0.081 0.000 1.024 106 N CA 1.740 54.743 53.050 -0.079 0.000 0.852 106 N CB -0.588 37.878 38.487 -0.034 0.000 1.003 106 N HN 0.489 nan 8.380 nan 0.000 0.424 107 A N 0.963 123.737 122.820 -0.076 0.000 1.873 107 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 107 A C 1.262 178.808 177.584 -0.064 0.000 1.186 107 A CA 0.438 52.448 52.037 -0.045 0.000 0.616 107 A CB -0.758 18.245 19.000 0.005 0.000 0.823 107 A HN 0.129 nan 8.150 nan 0.000 0.442 108 V N 1.316 121.141 119.914 -0.147 0.000 2.901 108 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 108 V C 0.521 176.577 176.094 -0.063 0.000 1.084 108 V CA 1.067 63.309 62.300 -0.097 0.000 1.184 108 V CB 0.919 32.599 31.823 -0.239 0.000 0.941 108 V HN 0.826 nan 8.190 nan 0.000 0.493 109 T N 3.009 117.569 114.554 0.011 0.000 2.864 109 T HA 0.408 4.758 4.350 -0.000 0.000 0.299 109 T C 0.701 175.425 174.700 0.040 0.000 1.166 109 T CA -0.429 61.672 62.100 0.001 0.000 1.007 109 T CB 1.468 70.344 68.868 0.014 0.000 1.219 109 T HN 0.613 nan 8.240 nan 0.000 0.506 110 R N 0.235 120.734 120.500 -0.002 0.000 2.103 110 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 110 R C 2.112 178.473 176.300 0.101 0.000 1.142 110 R CA 2.002 58.101 56.100 -0.001 0.000 0.960 110 R CB -0.201 30.078 30.300 -0.034 0.000 0.858 110 R HN 0.847 nan 8.270 nan 0.000 0.439 111 E N -1.196 119.055 120.200 0.085 0.000 2.107 111 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 111 E C 1.780 178.465 176.600 0.141 0.000 0.982 111 E CA 1.075 57.537 56.400 0.103 0.000 0.809 111 E CB -0.058 29.684 29.700 0.070 0.000 0.756 111 E HN 0.556 nan 8.360 nan 0.000 0.459 112 G N 0.728 109.610 108.800 0.137 0.000 2.404 112 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.215 112 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.215 112 G C 1.376 176.392 174.900 0.193 0.000 1.174 112 G CA 0.556 45.732 45.100 0.127 0.000 0.780 112 G HN 0.322 nan 8.290 nan 0.000 0.537 113 F N 1.681 121.684 119.950 0.088 0.000 2.065 113 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 113 F C 2.639 178.556 175.800 0.195 0.000 1.112 113 F CA 2.332 60.429 58.000 0.162 0.000 1.212 113 F CB -0.024 39.023 39.000 0.078 0.000 0.975 113 F HN 0.011 nan 8.300 nan 0.000 0.476 114 K N 1.116 121.740 120.400 0.374 0.000 2.020 114 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 114 K C 2.181 178.868 176.600 0.145 0.000 1.050 114 K CA 2.395 58.813 56.287 0.218 0.000 0.929 114 K CB -0.958 31.654 32.500 0.186 0.000 0.714 114 K HN 0.473 nan 8.250 nan 0.000 0.443 115 I N 0.926 121.589 120.570 0.156 0.000 2.142 115 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 115 I C 2.509 178.728 176.117 0.169 0.000 1.078 115 I CA 1.388 62.793 61.300 0.176 0.000 1.343 115 I CB -0.379 37.755 38.000 0.223 0.000 1.046 115 I HN 0.199 nan 8.210 nan 0.000 0.405 116 A N -0.004 122.873 122.820 0.095 0.000 1.917 116 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 116 A C 2.079 179.649 177.584 -0.022 0.000 1.182 116 A CA 2.198 54.230 52.037 -0.009 0.000 0.633 116 A CB -1.073 17.859 19.000 -0.113 0.000 0.819 116 A HN 0.484 nan 8.150 nan 0.000 0.448 117 H N -1.453 117.541 119.070 -0.128 0.000 2.403 117 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 117 H C 1.943 177.293 175.328 0.036 0.000 1.059 117 H CA 1.352 57.330 56.048 -0.117 0.000 1.363 117 H CB -0.065 29.531 29.762 -0.276 0.000 1.410 117 H HN 0.646 nan 8.280 nan 0.000 0.528 118 D N 0.230 120.746 120.400 0.193 0.000 2.077 118 D HA -0.137 4.503 4.640 -0.000 0.000 0.193 118 D C 1.967 178.415 176.300 0.248 0.000 0.989 118 D CA 1.277 55.400 54.000 0.204 0.000 0.831 118 D CB -0.054 40.829 40.800 0.139 0.000 0.979 118 D HN 0.094 nan 8.370 nan 0.000 0.449 119 I N 0.536 121.231 120.570 0.210 0.000 2.179 119 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 119 I C 2.337 178.588 176.117 0.223 0.000 1.088 119 I CA 1.160 62.587 61.300 0.211 0.000 1.357 119 I CB -1.453 36.680 38.000 0.223 0.000 1.051 119 I HN 0.038 nan 8.210 nan 0.000 0.409 120 S N -0.436 115.367 115.700 0.171 0.000 2.496 120 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 120 S C 1.994 176.684 174.600 0.149 0.000 0.996 120 S CA 1.065 59.354 58.200 0.148 0.000 0.927 120 S CB 0.241 63.466 63.200 0.042 0.000 0.774 120 S HN 0.506 nan 8.310 nan 0.000 0.524 121 S N -0.496 115.290 115.700 0.143 0.000 3.313 121 S HA 0.144 4.614 4.470 -0.000 0.000 0.247 121 S C 1.462 176.172 174.600 0.184 0.000 1.058 121 S CA -0.307 57.969 58.200 0.128 0.000 0.794 121 S CB -0.747 62.508 63.200 0.091 0.000 0.842 121 S HN 0.389 nan 8.310 nan 0.000 0.526 122 Y N 3.435 123.809 120.300 0.122 0.000 2.193 122 Y HA -0.146 4.404 4.550 -0.000 0.000 0.285 122 Y C 2.590 178.574 175.900 0.141 0.000 1.166 122 Y CA 2.316 60.486 58.100 0.117 0.000 1.181 122 Y CB -0.799 37.721 38.460 0.100 0.000 0.976 122 Y HN 0.482 nan 8.280 nan 0.000 0.520 123 S N -0.352 115.424 115.700 0.127 0.000 2.402 123 S HA -0.289 4.181 4.470 -0.000 0.000 0.233 123 S C 2.012 176.670 174.600 0.096 0.000 1.030 123 S CA 1.369 59.644 58.200 0.125 0.000 1.003 123 S CB -1.422 61.969 63.200 0.318 0.000 0.813 123 S HN 0.486 nan 8.310 nan 0.000 0.477 124 F N 1.873 121.683 119.950 -0.233 0.000 2.134 124 F HA 0.079 4.606 4.527 -0.000 0.000 0.299 124 F C 2.434 178.169 175.800 -0.109 0.000 1.097 124 F CA 1.039 58.838 58.000 -0.335 0.000 1.264 124 F CB -0.836 37.846 39.000 -0.530 0.000 1.001 124 F HN 0.210 nan 8.300 nan 0.000 0.479 125 V N 0.109 119.878 119.914 -0.241 0.000 2.788 125 V HA 0.014 4.134 4.120 -0.000 0.000 0.251 125 V C 2.394 178.291 176.094 -0.329 0.000 1.068 125 V CA 1.364 63.465 62.300 -0.332 0.000 1.090 125 V CB -0.673 31.004 31.823 -0.245 0.000 0.710 125 V HN 0.371 nan 8.190 nan 0.000 0.467 126 A N 0.275 122.787 122.820 -0.513 0.000 1.873 126 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 126 A C 2.215 179.740 177.584 -0.100 0.000 1.193 126 A CA 2.645 54.466 52.037 -0.360 0.000 0.629 126 A CB -0.586 18.209 19.000 -0.341 0.000 0.826 126 A HN 0.560 nan 8.150 nan 0.000 0.447 127 M N -0.697 118.879 119.600 -0.040 0.000 2.108 127 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 127 M C 2.534 178.818 176.300 -0.027 0.000 1.066 127 M CA 1.521 56.834 55.300 0.023 0.000 1.107 127 M CB -0.552 31.953 32.600 -0.159 0.000 1.356 127 M HN 0.506 nan 8.290 nan 0.000 0.406 128 A N 0.278 123.113 122.820 0.026 0.000 1.930 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 128 A C 2.197 179.729 177.584 -0.088 0.000 1.175 128 A CA 1.712 53.757 52.037 0.013 0.000 0.627 128 A CB -0.602 18.318 19.000 -0.135 0.000 0.815 128 A HN 0.420 nan 8.150 nan 0.000 0.443 129 K N -0.419 119.925 120.400 -0.093 0.000 2.057 129 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 129 K C 2.117 178.673 176.600 -0.073 0.000 1.049 129 K CA 1.222 57.468 56.287 -0.069 0.000 0.931 129 K CB -0.264 32.212 32.500 -0.040 0.000 0.714 129 K HN 0.405 nan 8.250 nan 0.000 0.440 130 A N 0.416 123.188 122.820 -0.080 0.000 2.014 130 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 130 A C 2.153 179.553 177.584 -0.308 0.000 1.163 130 A CA 1.343 53.329 52.037 -0.085 0.000 0.652 130 A CB -0.484 18.579 19.000 0.106 0.000 0.808 130 A HN 0.673 nan 8.150 nan 0.000 0.449 131 C N -2.473 116.498 119.300 -0.549 0.000 2.884 131 C HA 0.476 4.936 4.460 -0.000 0.000 0.287 131 C C 2.034 176.877 174.990 -0.246 0.000 1.310 131 C CA -0.225 58.435 59.018 -0.597 0.000 1.725 131 C CB -1.207 25.906 27.740 -1.045 0.000 2.060 131 C HN 0.588 nan 8.230 nan 0.000 0.618 132 R N 2.519 122.913 120.500 -0.176 0.000 2.113 132 R HA -0.170 4.170 4.340 -0.000 0.000 0.244 132 R C 2.224 178.460 176.300 -0.107 0.000 1.142 132 R CA 2.500 58.523 56.100 -0.128 0.000 0.953 132 R CB -0.251 29.991 30.300 -0.095 0.000 0.860 132 R HN 0.751 nan 8.270 nan 0.000 0.438 133 S N -0.098 115.556 115.700 -0.076 0.000 2.447 133 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 133 S C 1.694 176.276 174.600 -0.030 0.000 1.006 133 S CA 1.164 59.338 58.200 -0.044 0.000 0.957 133 S CB -0.053 63.136 63.200 -0.018 0.000 0.773 133 S HN 0.351 nan 8.310 nan 0.000 0.507 134 M N 0.757 120.344 119.600 -0.022 0.000 2.428 134 M HA 0.356 4.836 4.480 -0.000 0.000 0.239 134 M C -0.241 176.008 176.300 -0.084 0.000 1.121 134 M CA 0.124 55.454 55.300 0.050 0.000 1.019 134 M CB -0.032 32.720 32.600 0.253 0.000 1.485 134 M HN 0.135 nan 8.290 nan 0.000 0.484 135 L N 1.509 122.599 121.223 -0.223 0.000 2.349 135 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 135 L C 0.196 176.932 176.870 -0.223 0.000 1.115 135 L CA -0.471 54.149 54.840 -0.367 0.000 0.820 135 L CB 0.307 42.152 42.059 -0.355 0.000 1.135 135 L HN 0.167 nan 8.230 nan 0.000 0.445 136 N N 3.317 121.881 118.700 -0.227 0.000 2.493 136 N HA 0.337 5.077 4.740 -0.000 0.000 0.275 136 N C -2.425 173.002 175.510 -0.139 0.000 1.186 136 N CA -1.513 51.449 53.050 -0.147 0.000 0.978 136 N CB 0.804 39.214 38.487 -0.129 0.000 1.184 136 N HN 0.285 nan 8.380 nan 0.000 0.487 137 P HA 0.098 nan 4.420 nan 0.000 0.267 137 P C 0.586 177.827 177.300 -0.097 0.000 1.205 137 P CA 0.417 63.459 63.100 -0.095 0.000 0.765 137 P CB 0.436 32.093 31.700 -0.072 0.000 0.828 138 G N 1.659 110.398 108.800 -0.102 0.000 2.176 138 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 138 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 138 G C 0.443 175.272 174.900 -0.118 0.000 0.986 138 G CA -0.146 44.894 45.100 -0.099 0.000 0.643 138 G HN 0.577 nan 8.290 nan 0.000 0.522 139 S N 0.357 115.970 115.700 -0.145 0.000 2.573 139 S HA 0.606 5.076 4.470 -0.000 0.000 0.277 139 S C 0.522 175.019 174.600 -0.172 0.000 1.346 139 S CA 0.667 58.760 58.200 -0.178 0.000 1.034 139 S CB 1.300 64.353 63.200 -0.244 0.000 0.879 139 S HN 1.710 nan 8.310 nan 0.000 0.528 140 A N 2.985 125.701 122.820 -0.172 0.000 2.374 140 A HA 0.681 5.001 4.320 -0.000 0.000 0.305 140 A C -0.977 176.477 177.584 -0.215 0.000 1.053 140 A CA -0.715 51.222 52.037 -0.167 0.000 0.726 140 A CB 0.753 19.675 19.000 -0.129 0.000 1.229 140 A HN 0.719 nan 8.150 nan 0.000 0.431 141 L N 2.460 123.532 121.223 -0.252 0.000 2.317 141 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 141 L C -0.788 176.039 176.870 -0.071 0.000 1.024 141 L CA -0.831 53.792 54.840 -0.361 0.000 0.810 141 L CB 1.519 43.243 42.059 -0.558 0.000 1.240 141 L HN 0.701 nan 8.230 nan 0.000 0.427 142 L N 2.063 123.290 121.223 0.006 0.000 2.408 142 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 142 L C -0.475 176.409 176.870 0.023 0.000 0.986 142 L CA 0.260 55.135 54.840 0.059 0.000 0.820 142 L CB 2.408 44.489 42.059 0.038 0.000 1.303 142 L HN 0.622 nan 8.230 nan 0.000 0.411 143 T N 3.484 117.945 114.554 -0.156 0.000 2.887 143 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 143 T C -1.551 173.086 174.700 -0.105 0.000 1.087 143 T CA -0.441 61.495 62.100 -0.273 0.000 1.009 143 T CB 1.130 69.443 68.868 -0.924 0.000 1.203 143 T HN 0.500 nan 8.240 nan 0.000 0.518 144 L N 2.294 123.495 121.223 -0.037 0.000 2.341 144 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 144 L C 0.061 176.946 176.870 0.024 0.000 1.005 144 L CA -0.210 54.634 54.840 0.007 0.000 0.818 144 L CB 2.017 44.097 42.059 0.036 0.000 1.259 144 L HN 0.645 nan 8.230 nan 0.000 0.418 145 S N 1.831 117.552 115.700 0.035 0.000 2.841 145 S HA 0.763 5.233 4.470 -0.000 0.000 0.318 145 S C -1.826 172.873 174.600 0.166 0.000 1.127 145 S CA -0.340 57.906 58.200 0.078 0.000 0.883 145 S CB 1.306 64.519 63.200 0.021 0.000 1.271 145 S HN 0.423 nan 8.310 nan 0.000 0.567 146 Y N 0.394 120.695 120.300 0.003 0.000 2.544 146 Y HA 0.446 4.996 4.550 -0.000 0.000 0.342 146 Y C 0.221 176.108 175.900 -0.022 0.000 1.062 146 Y CA -0.968 57.109 58.100 -0.039 0.000 1.023 146 Y CB 1.172 39.555 38.460 -0.128 0.000 1.308 146 Y HN 0.564 nan 8.280 nan 0.000 0.457 147 L N 3.905 124.619 121.223 -0.848 0.000 2.129 147 L HA -0.019 4.320 4.340 -0.000 0.000 0.212 147 L C 2.061 178.671 176.870 -0.433 0.000 1.087 147 L CA 2.668 57.202 54.840 -0.509 0.000 0.757 147 L CB -1.089 40.673 42.059 -0.496 0.000 0.896 147 L HN 1.049 nan 8.230 nan 0.000 0.434 148 G N -0.906 107.453 108.800 -0.734 0.000 2.596 148 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.223 148 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.223 148 G C 1.597 176.560 174.900 0.104 0.000 1.120 148 G CA 1.112 46.116 45.100 -0.161 0.000 0.752 148 G HN 0.678 nan 8.290 nan 0.000 0.596 149 A N 0.288 123.159 122.820 0.085 0.000 2.015 149 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 149 A C 2.171 179.786 177.584 0.052 0.000 1.163 149 A CA 1.844 53.935 52.037 0.091 0.000 0.646 149 A CB -0.184 18.864 19.000 0.080 0.000 0.806 149 A HN 0.512 nan 8.150 nan 0.000 0.448 150 E N -1.100 119.115 120.200 0.024 0.000 2.307 150 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 150 E C 0.285 176.895 176.600 0.018 0.000 0.975 150 E CA 0.107 56.525 56.400 0.030 0.000 0.878 150 E CB 0.280 30.007 29.700 0.045 0.000 0.845 150 E HN 0.365 nan 8.360 nan 0.000 0.488 151 R N 0.285 120.787 120.500 0.004 0.000 2.854 151 R HA 0.606 4.946 4.340 -0.000 0.000 0.271 151 R C -0.862 175.453 176.300 0.026 0.000 0.994 151 R CA -0.864 55.243 56.100 0.011 0.000 0.945 151 R CB 1.514 31.819 30.300 0.007 0.000 1.194 151 R HN -0.067 nan 8.270 nan 0.000 0.476 152 A N 2.541 125.380 122.820 0.030 0.000 2.350 152 A HA 0.428 4.748 4.320 -0.000 0.000 0.293 152 A C 0.053 177.676 177.584 0.065 0.000 1.231 152 A CA -0.289 51.770 52.037 0.037 0.000 0.883 152 A CB -0.303 18.712 19.000 0.024 0.000 1.133 152 A HN 0.564 nan 8.150 nan 0.000 0.533 153 I N 4.401 125.035 120.570 0.107 0.000 2.378 153 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 153 I C -2.199 174.020 176.117 0.170 0.000 0.992 153 I CA -2.312 59.069 61.300 0.135 0.000 1.154 153 I CB 2.052 40.136 38.000 0.139 0.000 1.315 153 I HN 0.409 nan 8.210 nan 0.000 0.448 154 P HA 0.022 nan 4.420 nan 0.000 0.261 154 P C 0.049 177.447 177.300 0.164 0.000 1.173 154 P CA 0.504 63.680 63.100 0.126 0.000 0.760 154 P CB 0.232 31.984 31.700 0.087 0.000 0.783 155 N N 0.453 119.246 118.700 0.155 0.000 2.927 155 N HA -0.307 4.433 4.740 -0.000 0.000 0.215 155 N C 0.946 176.570 175.510 0.189 0.000 0.868 155 N CA 1.446 54.589 53.050 0.154 0.000 1.075 155 N CB -1.788 36.778 38.487 0.132 0.000 0.989 155 N HN 0.469 nan 8.380 nan 0.000 0.609 156 Y N 2.786 123.134 120.300 0.080 0.000 2.333 156 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 156 Y C 1.450 177.378 175.900 0.046 0.000 1.144 156 Y CA 1.897 60.041 58.100 0.072 0.000 1.228 156 Y CB -0.055 38.483 38.460 0.132 0.000 0.985 156 Y HN 0.151 nan 8.280 nan 0.000 0.542 157 N N -0.680 118.063 118.700 0.072 0.000 1.099 157 N HA -0.370 4.370 4.740 -0.000 0.000 0.125 157 N C 1.387 176.821 175.510 -0.126 0.000 0.649 157 N CA 1.837 54.903 53.050 0.028 0.000 0.865 157 N CB -1.471 37.166 38.487 0.250 0.000 1.240 157 N HN 0.260 nan 8.380 nan 0.000 0.580 158 V N 0.987 120.934 119.914 0.056 0.000 2.568 158 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 158 V C 2.365 178.328 176.094 -0.219 0.000 1.072 158 V CA 1.823 64.151 62.300 0.047 0.000 1.084 158 V CB -0.384 31.572 31.823 0.220 0.000 0.676 158 V HN 0.357 nan 8.190 nan 0.000 0.469 159 M N -0.076 119.253 119.600 -0.451 0.000 2.213 159 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 159 M C 2.225 178.259 176.300 -0.445 0.000 1.062 159 M CA 1.738 56.660 55.300 -0.630 0.000 1.105 159 M CB -1.832 30.092 32.600 -1.127 0.000 1.385 159 M HN 0.487 nan 8.290 nan 0.000 0.417 160 G N 0.344 108.939 108.800 -0.341 0.000 2.446 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 160 G C 1.472 176.363 174.900 -0.015 0.000 1.168 160 G CA 0.730 45.888 45.100 0.095 0.000 0.771 160 G HN 0.344 nan 8.290 nan 0.000 0.551 161 L N 1.356 122.520 121.223 -0.098 0.000 2.017 161 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 161 L C 3.342 180.055 176.870 -0.262 0.000 1.073 161 L CA 1.863 56.666 54.840 -0.061 0.000 0.745 161 L CB -0.868 41.253 42.059 0.104 0.000 0.894 161 L HN 0.274 nan 8.230 nan 0.000 0.432 162 A N -0.884 121.579 122.820 -0.595 0.000 1.940 162 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 162 A C 2.284 179.710 177.584 -0.262 0.000 1.176 162 A CA 1.558 53.145 52.037 -0.750 0.000 0.631 162 A CB -0.386 18.232 19.000 -0.636 0.000 0.814 162 A HN 0.248 nan 8.150 nan 0.000 0.446 163 K N -0.125 120.209 120.400 -0.109 0.000 2.148 163 K HA 0.039 4.359 4.320 -0.000 0.000 0.204 163 K C 2.184 178.800 176.600 0.027 0.000 1.050 163 K CA 1.247 57.547 56.287 0.021 0.000 0.942 163 K CB -0.820 31.774 32.500 0.158 0.000 0.724 163 K HN 0.466 nan 8.250 nan 0.000 0.446 164 A N 0.899 123.732 122.820 0.022 0.000 1.930 164 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 164 A C 2.442 180.063 177.584 0.062 0.000 1.175 164 A CA 2.074 54.142 52.037 0.051 0.000 0.627 164 A CB -0.623 18.415 19.000 0.063 0.000 0.815 164 A HN 0.321 nan 8.150 nan 0.000 0.443 165 S N -0.584 115.142 115.700 0.045 0.000 2.356 165 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 165 S C 1.958 176.609 174.600 0.084 0.000 1.032 165 S CA 1.587 59.838 58.200 0.084 0.000 1.005 165 S CB -0.504 62.766 63.200 0.116 0.000 0.867 165 S HN 0.478 nan 8.310 nan 0.000 0.449 166 L N 2.112 123.364 121.223 0.048 0.000 1.990 166 L HA -0.118 4.222 4.340 -0.000 0.000 0.213 166 L C 2.315 179.228 176.870 0.072 0.000 1.072 166 L CA 2.310 57.180 54.840 0.050 0.000 0.755 166 L CB -1.024 41.034 42.059 -0.002 0.000 0.889 166 L HN 0.408 nan 8.230 nan 0.000 0.432 167 E N -0.747 119.488 120.200 0.058 0.000 2.204 167 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 167 E C 2.072 178.737 176.600 0.108 0.000 0.990 167 E CA 0.956 57.395 56.400 0.064 0.000 0.821 167 E CB -0.260 29.467 29.700 0.046 0.000 0.750 167 E HN 0.681 nan 8.360 nan 0.000 0.477 168 A N 1.405 124.307 122.820 0.136 0.000 1.929 168 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 168 A C 1.881 179.631 177.584 0.277 0.000 1.176 168 A CA 1.292 53.456 52.037 0.210 0.000 0.628 168 A CB -0.633 18.485 19.000 0.197 0.000 0.816 168 A HN 0.213 nan 8.150 nan 0.000 0.444 169 N N -0.153 118.673 118.700 0.210 0.000 2.061 169 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 169 N C 1.644 177.296 175.510 0.237 0.000 1.030 169 N CA 1.615 54.798 53.050 0.222 0.000 0.856 169 N CB -0.170 38.450 38.487 0.222 0.000 1.023 169 N HN 0.199 nan 8.380 nan 0.000 0.424 170 V N 1.339 121.395 119.914 0.237 0.000 2.317 170 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 170 V C 2.294 178.458 176.094 0.116 0.000 1.065 170 V CA 1.768 64.195 62.300 0.211 0.000 1.049 170 V CB -0.512 31.399 31.823 0.146 0.000 0.651 170 V HN 0.370 nan 8.190 nan 0.000 0.450 171 R N -1.657 118.905 120.500 0.103 0.000 2.073 171 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 171 R C 2.318 178.591 176.300 -0.046 0.000 1.120 171 R CA 1.705 57.810 56.100 0.008 0.000 0.967 171 R CB -0.449 29.837 30.300 -0.023 0.000 0.862 171 R HN 0.500 nan 8.270 nan 0.000 0.436 172 Y N 0.661 120.975 120.300 0.023 0.000 2.293 172 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 172 Y C 2.381 178.273 175.900 -0.014 0.000 1.137 172 Y CA 1.343 59.449 58.100 0.010 0.000 1.202 172 Y CB -0.113 38.361 38.460 0.023 0.000 0.990 172 Y HN -0.004 nan 8.280 nan 0.000 0.537 173 M N -1.144 118.520 119.600 0.106 0.000 2.123 173 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 173 M C 2.573 178.848 176.300 -0.042 0.000 1.069 173 M CA 1.479 56.775 55.300 -0.007 0.000 1.133 173 M CB -0.491 32.050 32.600 -0.098 0.000 1.356 173 M HN 0.258 nan 8.290 nan 0.000 0.415 174 A N 0.892 123.692 122.820 -0.033 0.000 1.873 174 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 174 A C 1.950 179.497 177.584 -0.061 0.000 1.193 174 A CA 2.349 54.354 52.037 -0.052 0.000 0.629 174 A CB -1.405 17.570 19.000 -0.042 0.000 0.826 174 A HN 0.638 nan 8.150 nan 0.000 0.447 175 N N -0.113 118.545 118.700 -0.070 0.000 2.069 175 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 175 N C 1.951 177.431 175.510 -0.050 0.000 1.031 175 N CA 1.455 54.459 53.050 -0.078 0.000 0.852 175 N CB -0.210 38.198 38.487 -0.131 0.000 1.018 175 N HN 0.428 nan 8.380 nan 0.000 0.423 176 A N 0.875 123.677 122.820 -0.030 0.000 1.930 176 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 176 A C 1.993 179.553 177.584 -0.041 0.000 1.175 176 A CA 1.267 53.292 52.037 -0.019 0.000 0.627 176 A CB -0.220 18.782 19.000 0.003 0.000 0.815 176 A HN 0.393 nan 8.150 nan 0.000 0.443 177 M N -1.185 118.379 119.600 -0.059 0.000 2.414 177 M HA 0.154 4.634 4.480 -0.000 0.000 0.251 177 M C 2.032 178.286 176.300 -0.076 0.000 1.116 177 M CA 0.577 55.832 55.300 -0.075 0.000 1.056 177 M CB 0.066 32.604 32.600 -0.103 0.000 1.388 177 M HN 0.383 nan 8.290 nan 0.000 0.487 178 G N 2.527 111.286 108.800 -0.069 0.000 2.440 178 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 178 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 178 G C -0.990 173.874 174.900 -0.060 0.000 1.154 178 G CA 0.750 45.810 45.100 -0.067 0.000 0.767 178 G HN 0.328 nan 8.290 nan 0.000 0.552 179 P HA -0.034 nan 4.420 nan 0.000 0.223 179 P C 1.364 178.635 177.300 -0.048 0.000 1.144 179 P CA 1.286 64.359 63.100 -0.045 0.000 0.783 179 P CB 0.095 31.772 31.700 -0.038 0.000 0.771 180 E N -1.533 118.633 120.200 -0.057 0.000 2.501 180 E HA 0.199 4.549 4.350 -0.000 0.000 0.200 180 E C 0.923 177.480 176.600 -0.071 0.000 1.016 180 E CA 0.527 56.891 56.400 -0.060 0.000 0.921 180 E CB -0.395 29.268 29.700 -0.061 0.000 1.034 180 E HN 0.138 nan 8.360 nan 0.000 0.468 181 G N 0.555 109.311 108.800 -0.074 0.000 2.184 181 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 181 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 181 G C 0.116 174.956 174.900 -0.100 0.000 0.995 181 G CA 0.035 45.086 45.100 -0.082 0.000 0.651 181 G HN 0.182 nan 8.290 nan 0.000 0.511 182 V N 1.351 121.200 119.914 -0.107 0.000 2.427 182 V HA 0.672 4.792 4.120 -0.000 0.000 0.286 182 V C 0.675 176.698 176.094 -0.119 0.000 1.034 182 V CA -0.708 61.514 62.300 -0.130 0.000 0.893 182 V CB 1.465 33.197 31.823 -0.152 0.000 0.982 182 V HN 0.347 nan 8.190 nan 0.000 0.452 183 R N 2.669 123.094 120.500 -0.126 0.000 2.604 183 R HA 0.837 5.177 4.340 -0.000 0.000 0.287 183 R C -1.510 174.722 176.300 -0.113 0.000 0.970 183 R CA -0.687 55.348 56.100 -0.109 0.000 0.946 183 R CB 2.244 32.478 30.300 -0.109 0.000 1.127 183 R HN 0.541 nan 8.270 nan 0.000 0.473 184 V N 3.187 123.055 119.914 -0.077 0.000 2.569 184 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 184 V C -0.649 175.452 176.094 0.012 0.000 1.044 184 V CA -0.912 61.367 62.300 -0.035 0.000 0.874 184 V CB 1.707 33.506 31.823 -0.039 0.000 1.002 184 V HN 0.825 nan 8.190 nan 0.000 0.424 185 N N 2.021 120.740 118.700 0.032 0.000 2.831 185 N HA 0.886 5.626 4.740 -0.000 0.000 0.276 185 N C -0.848 174.675 175.510 0.021 0.000 1.416 185 N CA -0.527 52.536 53.050 0.022 0.000 0.799 185 N CB 2.785 41.269 38.487 -0.005 0.000 1.554 185 N HN 0.771 nan 8.380 nan 0.000 0.541 186 A N 0.381 123.197 122.820 -0.007 0.000 2.498 186 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 186 A C -1.075 176.487 177.584 -0.036 0.000 1.075 186 A CA -0.557 51.456 52.037 -0.039 0.000 0.714 186 A CB 1.141 20.105 19.000 -0.059 0.000 1.299 186 A HN 0.556 nan 8.150 nan 0.000 0.407 187 I N 1.353 121.906 120.570 -0.028 0.000 2.378 187 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 187 I C 0.304 176.399 176.117 -0.036 0.000 0.992 187 I CA -0.333 60.955 61.300 -0.019 0.000 1.154 187 I CB 2.044 40.059 38.000 0.024 0.000 1.315 187 I HN 0.555 nan 8.210 nan 0.000 0.448 188 S N 5.989 121.631 115.700 -0.096 0.000 2.434 188 S HA 0.652 5.122 4.470 -0.000 0.000 0.318 188 S C -0.102 174.513 174.600 0.025 0.000 1.062 188 S CA -0.523 57.628 58.200 -0.083 0.000 1.116 188 S CB 0.246 63.262 63.200 -0.308 0.000 0.977 188 S HN 0.650 nan 8.310 nan 0.000 0.480 189 A N 3.878 126.757 122.820 0.099 0.000 2.282 189 A HA 0.836 5.156 4.320 -0.000 0.000 0.319 189 A C 0.793 178.494 177.584 0.195 0.000 1.121 189 A CA -0.349 51.763 52.037 0.124 0.000 0.836 189 A CB 0.396 19.455 19.000 0.098 0.000 1.146 189 A HN 0.876 nan 8.150 nan 0.000 0.494 190 G N -0.185 108.703 108.800 0.147 0.000 2.580 190 G HA2 0.534 4.494 3.960 -0.000 0.000 0.278 190 G HA3 0.534 4.494 3.960 -0.000 0.000 0.278 190 G C -2.630 172.356 174.900 0.143 0.000 1.212 190 G CA -1.263 43.923 45.100 0.144 0.000 0.939 190 G HN 0.558 nan 8.290 nan 0.000 0.513 191 P HA 0.211 nan 4.420 nan 0.000 0.271 191 P C -0.234 177.111 177.300 0.076 0.000 1.220 191 P CA 0.121 63.287 63.100 0.109 0.000 0.768 191 P CB 0.916 32.553 31.700 -0.103 0.000 0.848 192 I N 3.339 124.010 120.570 0.169 0.000 2.365 192 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 192 I C 1.290 177.477 176.117 0.116 0.000 1.004 192 I CA -0.852 60.512 61.300 0.105 0.000 1.311 192 I CB 0.999 39.054 38.000 0.092 0.000 1.401 192 I HN 0.249 nan 8.210 nan 0.000 0.491 193 R N 4.130 124.655 120.500 0.042 0.000 2.399 193 R HA 0.183 4.523 4.340 -0.000 0.000 0.324 193 R C -0.348 175.989 176.300 0.062 0.000 1.030 193 R CA 0.482 56.601 56.100 0.031 0.000 0.984 193 R CB 0.468 30.762 30.300 -0.010 0.000 0.961 193 R HN 0.676 nan 8.270 nan 0.000 0.433 194 T N 2.684 117.297 114.554 0.099 0.000 2.887 194 T HA 0.263 4.613 4.350 -0.000 0.000 0.292 194 T C 0.262 175.003 174.700 0.069 0.000 1.087 194 T CA -0.801 61.346 62.100 0.079 0.000 1.009 194 T CB 1.393 70.312 68.868 0.084 0.000 1.203 194 T HN 0.433 nan 8.240 nan 0.000 0.518 195 L N 2.337 123.586 121.223 0.043 0.000 2.221 195 L HA 0.578 4.918 4.340 -0.000 0.000 0.202 195 L C 1.767 178.658 176.870 0.035 0.000 1.074 195 L CA 1.508 56.368 54.840 0.033 0.000 0.795 195 L CB -1.300 40.769 42.059 0.017 0.000 0.960 195 L HN 0.825 nan 8.230 nan 0.000 0.458 196 A N 0.043 122.879 122.820 0.027 0.000 2.290 196 A HA 0.397 4.717 4.320 -0.000 0.000 0.308 196 A C 0.378 177.977 177.584 0.025 0.000 1.246 196 A CA 0.545 52.592 52.037 0.016 0.000 0.929 196 A CB -0.755 18.246 19.000 0.002 0.000 1.125 196 A HN 0.500 nan 8.150 nan 0.000 0.522 197 A N -1.185 121.639 122.820 0.006 0.000 2.371 197 A HA 0.648 4.968 4.320 -0.000 0.000 0.311 197 A C 0.171 177.730 177.584 -0.042 0.000 1.068 197 A CA -0.190 51.850 52.037 0.005 0.000 0.744 197 A CB 1.153 20.159 19.000 0.010 0.000 1.239 197 A HN 0.853 nan 8.150 nan 0.000 0.435 198 S N 0.275 115.933 115.700 -0.070 0.000 2.713 198 S HA 0.561 5.031 4.470 -0.000 0.000 0.277 198 S C 1.512 176.042 174.600 -0.116 0.000 1.168 198 S CA 0.176 58.265 58.200 -0.184 0.000 0.994 198 S CB 1.393 64.329 63.200 -0.440 0.000 1.054 198 S HN 1.054 nan 8.310 nan 0.000 0.555 199 G N 0.145 108.854 108.800 -0.151 0.000 2.486 199 G HA2 0.114 4.074 3.960 -0.000 0.000 0.210 199 G HA3 0.114 4.074 3.960 -0.000 0.000 0.210 199 G C 0.187 175.046 174.900 -0.070 0.000 1.168 199 G CA -0.024 45.014 45.100 -0.102 0.000 0.820 199 G HN 0.530 nan 8.290 nan 0.000 0.544 200 I N 1.846 122.361 120.570 -0.092 0.000 2.742 200 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 200 I C 0.758 176.922 176.117 0.079 0.000 1.186 200 I CA 0.020 61.339 61.300 0.032 0.000 1.417 200 I CB 0.581 38.634 38.000 0.088 0.000 1.377 200 I HN -0.014 nan 8.210 nan 0.000 0.556 201 K N 5.566 126.019 120.400 0.089 0.000 2.350 201 K HA 0.056 4.376 4.320 -0.000 0.000 0.279 201 K C -0.195 176.477 176.600 0.119 0.000 1.027 201 K CA -0.128 56.211 56.287 0.086 0.000 0.969 201 K CB 0.373 32.913 32.500 0.065 0.000 0.954 201 K HN 0.647 nan 8.250 nan 0.000 0.474 202 D N 2.691 123.156 120.400 0.109 0.000 2.907 202 D HA -0.215 4.425 4.640 -0.000 0.000 0.226 202 D C 0.222 176.599 176.300 0.129 0.000 1.141 202 D CA 0.683 54.740 54.000 0.096 0.000 0.779 202 D CB -1.519 39.320 40.800 0.064 0.000 1.095 202 D HN 0.532 nan 8.370 nan 0.000 0.430 203 F N 0.575 120.526 119.950 0.002 0.000 2.134 203 F HA -0.145 4.381 4.527 -0.000 0.000 0.299 203 F C 2.717 178.510 175.800 -0.011 0.000 1.097 203 F CA 2.666 60.658 58.000 -0.013 0.000 1.264 203 F CB -0.458 38.527 39.000 -0.025 0.000 1.001 203 F HN 0.199 nan 8.300 nan 0.000 0.479 204 R N 0.535 121.053 120.500 0.030 0.000 2.119 204 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 204 R C 2.292 178.528 176.300 -0.106 0.000 1.146 204 R CA 2.763 58.830 56.100 -0.055 0.000 0.962 204 R CB -2.109 28.201 30.300 0.015 0.000 0.863 204 R HN 0.484 nan 8.270 nan 0.000 0.442 205 K N 0.030 120.392 120.400 -0.063 0.000 2.025 205 K HA 0.127 4.447 4.320 -0.000 0.000 0.207 205 K C 2.413 178.967 176.600 -0.076 0.000 1.049 205 K CA 1.717 57.975 56.287 -0.048 0.000 0.933 205 K CB -0.596 31.892 32.500 -0.020 0.000 0.714 205 K HN 0.582 nan 8.250 nan 0.000 0.438 206 M N 0.131 119.652 119.600 -0.132 0.000 2.089 206 M HA -0.178 4.302 4.480 -0.000 0.000 0.257 206 M C 2.404 178.552 176.300 -0.252 0.000 1.071 206 M CA 1.928 57.125 55.300 -0.171 0.000 1.096 206 M CB -0.378 32.062 32.600 -0.266 0.000 1.330 206 M HN 0.383 nan 8.290 nan 0.000 0.403 207 L N -0.972 120.006 121.223 -0.408 0.000 2.046 207 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 207 L C 2.655 179.421 176.870 -0.173 0.000 1.077 207 L CA 1.329 55.965 54.840 -0.341 0.000 0.747 207 L CB -0.807 41.040 42.059 -0.354 0.000 0.896 207 L HN 0.369 nan 8.230 nan 0.000 0.432 208 A N -0.429 122.326 122.820 -0.108 0.000 1.858 208 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 208 A C 2.130 179.719 177.584 0.007 0.000 1.190 208 A CA 2.129 54.143 52.037 -0.038 0.000 0.617 208 A CB -0.937 18.055 19.000 -0.014 0.000 0.827 208 A HN 0.586 nan 8.150 nan 0.000 0.443 209 H N -0.751 118.279 119.070 -0.066 0.000 2.321 209 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 209 H C 1.992 177.318 175.328 -0.004 0.000 1.087 209 H CA 2.106 58.142 56.048 -0.020 0.000 1.319 209 H CB -0.874 28.881 29.762 -0.012 0.000 1.379 209 H HN 0.386 nan 8.280 nan 0.000 0.501 210 C N 0.960 120.127 119.300 -0.222 0.000 2.401 210 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 210 C C 2.616 177.513 174.990 -0.155 0.000 1.233 210 C CA 1.524 60.350 59.018 -0.320 0.000 1.753 210 C CB -0.738 26.767 27.740 -0.392 0.000 2.029 210 C HN 0.711 nan 8.230 nan 0.000 0.478 211 E N 0.314 120.447 120.200 -0.112 0.000 2.106 211 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 211 E C 2.327 178.901 176.600 -0.043 0.000 0.984 211 E CA 1.176 57.538 56.400 -0.062 0.000 0.806 211 E CB -0.202 29.467 29.700 -0.051 0.000 0.750 211 E HN 0.693 nan 8.360 nan 0.000 0.458 212 A N 1.021 123.809 122.820 -0.053 0.000 1.930 212 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 212 A C 2.252 179.813 177.584 -0.038 0.000 1.175 212 A CA 1.437 53.454 52.037 -0.033 0.000 0.627 212 A CB -0.191 18.801 19.000 -0.014 0.000 0.815 212 A HN 0.225 nan 8.150 nan 0.000 0.443 213 V N -3.710 116.162 119.914 -0.070 0.000 3.483 213 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 213 V C 0.372 176.470 176.094 0.006 0.000 1.389 213 V CA 0.150 62.420 62.300 -0.051 0.000 1.101 213 V CB -0.565 31.191 31.823 -0.113 0.000 0.971 213 V HN 0.162 nan 8.190 nan 0.000 0.434 214 T N 3.251 117.832 114.554 0.045 0.000 2.845 214 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 214 T C -1.609 173.104 174.700 0.022 0.000 0.980 214 T CA -0.557 61.593 62.100 0.083 0.000 1.071 214 T CB 1.730 70.658 68.868 0.099 0.000 0.941 214 T HN 0.183 nan 8.240 nan 0.000 0.487 215 P HA -0.106 nan 4.420 nan 0.000 0.216 215 P C 1.432 178.731 177.300 -0.002 0.000 1.153 215 P CA 1.002 64.097 63.100 -0.009 0.000 0.858 215 P CB -0.132 31.558 31.700 -0.017 0.000 0.789 216 I N -5.806 114.769 120.570 0.008 0.000 3.428 216 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 216 I C 0.050 176.169 176.117 0.003 0.000 1.287 216 I CA 0.251 61.554 61.300 0.005 0.000 1.396 216 I CB -0.365 37.641 38.000 0.010 0.000 1.062 216 I HN -0.224 nan 8.210 nan 0.000 0.471 217 R N 2.081 122.583 120.500 0.004 0.000 3.531 217 R HA -0.164 4.176 4.340 -0.000 0.000 0.280 217 R C -0.413 175.884 176.300 -0.005 0.000 1.130 217 R CA 1.175 57.273 56.100 -0.002 0.000 0.757 217 R CB -2.138 28.159 30.300 -0.005 0.000 1.218 217 R HN 0.921 nan 8.270 nan 0.000 0.454 218 R N -2.987 117.511 120.500 -0.003 0.000 2.728 218 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 218 R C -0.546 175.747 176.300 -0.012 0.000 1.032 218 R CA -0.397 55.698 56.100 -0.009 0.000 0.866 218 R CB 0.756 31.054 30.300 -0.003 0.000 1.263 218 R HN 0.027 nan 8.270 nan 0.000 0.475 219 T N -0.909 113.632 114.554 -0.023 0.000 2.874 219 T HA 0.509 4.859 4.350 -0.000 0.000 0.281 219 T C 0.890 175.590 174.700 0.000 0.000 0.994 219 T CA -0.239 61.845 62.100 -0.026 0.000 1.015 219 T CB 1.262 70.100 68.868 -0.050 0.000 1.028 219 T HN 0.742 nan 8.240 nan 0.000 0.523 220 V N -0.408 119.514 119.914 0.013 0.000 3.295 220 V HA 0.850 4.970 4.120 -0.000 0.000 0.308 220 V C 0.421 176.534 176.094 0.032 0.000 1.068 220 V CA -0.398 61.919 62.300 0.028 0.000 1.062 220 V CB 0.739 32.587 31.823 0.042 0.000 1.162 220 V HN 1.348 nan 8.190 nan 0.000 0.456 221 T N -1.537 113.040 114.554 0.038 0.000 2.926 221 T HA 0.561 4.911 4.350 -0.000 0.000 0.289 221 T C 0.910 175.641 174.700 0.053 0.000 1.054 221 T CA -0.093 62.033 62.100 0.042 0.000 1.015 221 T CB 1.457 70.348 68.868 0.038 0.000 1.167 221 T HN 1.074 nan 8.240 nan 0.000 0.526 222 I N -1.523 119.082 120.570 0.058 0.000 2.756 222 I HA 0.074 4.244 4.170 -0.000 0.000 0.262 222 I C 1.897 178.055 176.117 0.068 0.000 1.225 222 I CA 0.916 62.258 61.300 0.069 0.000 1.472 222 I CB -0.614 37.436 38.000 0.083 0.000 1.094 222 I HN 0.510 nan 8.210 nan 0.000 0.454 223 E N 1.883 122.119 120.200 0.061 0.000 2.028 223 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 223 E C 1.822 178.457 176.600 0.057 0.000 0.988 223 E CA 1.534 57.968 56.400 0.057 0.000 0.799 223 E CB -0.247 29.482 29.700 0.049 0.000 0.755 223 E HN 0.455 nan 8.360 nan 0.000 0.447 224 D N -0.037 120.394 120.400 0.052 0.000 2.127 224 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 224 D C 2.029 178.366 176.300 0.061 0.000 1.000 224 D CA 1.383 55.413 54.000 0.050 0.000 0.839 224 D CB -0.459 40.367 40.800 0.044 0.000 0.955 224 D HN 0.026 nan 8.370 nan 0.000 0.446 225 V N 0.849 120.802 119.914 0.064 0.000 2.407 225 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 225 V C 2.524 178.667 176.094 0.081 0.000 1.055 225 V CA 2.016 64.359 62.300 0.072 0.000 1.049 225 V CB -1.001 30.864 31.823 0.070 0.000 0.662 225 V HN 0.265 nan 8.190 nan 0.000 0.455 226 G N -0.110 108.737 108.800 0.078 0.000 2.422 226 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 226 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 226 G C 1.444 176.409 174.900 0.108 0.000 1.140 226 G CA 0.664 45.814 45.100 0.083 0.000 0.775 226 G HN 0.501 nan 8.290 nan 0.000 0.545 227 N N 0.859 119.624 118.700 0.109 0.000 2.188 227 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 227 N C 2.510 178.127 175.510 0.178 0.000 1.018 227 N CA 1.160 54.296 53.050 0.144 0.000 0.858 227 N CB -0.179 38.373 38.487 0.109 0.000 0.989 227 N HN 0.203 nan 8.380 nan 0.000 0.426 228 S N 0.878 116.662 115.700 0.140 0.000 2.368 228 S HA -0.007 4.463 4.470 -0.000 0.000 0.224 228 S C 2.113 176.849 174.600 0.227 0.000 1.029 228 S CA 0.969 59.274 58.200 0.174 0.000 0.988 228 S CB -0.214 63.057 63.200 0.119 0.000 0.838 228 S HN 0.469 nan 8.310 nan 0.000 0.462 229 A N 1.712 124.629 122.820 0.162 0.000 1.902 229 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 229 A C 2.354 180.029 177.584 0.152 0.000 1.181 229 A CA 1.673 53.790 52.037 0.132 0.000 0.623 229 A CB -1.063 17.998 19.000 0.102 0.000 0.818 229 A HN 0.510 nan 8.150 nan 0.000 0.443 230 A N -0.983 121.962 122.820 0.207 0.000 1.933 230 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 230 A C 2.039 179.855 177.584 0.386 0.000 1.175 230 A CA 1.626 53.828 52.037 0.274 0.000 0.628 230 A CB -0.706 18.471 19.000 0.296 0.000 0.814 230 A HN 0.810 nan 8.150 nan 0.000 0.444 231 F N 0.543 120.605 119.950 0.186 0.000 2.113 231 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 231 F C 1.721 177.512 175.800 -0.014 0.000 1.103 231 F CA 1.602 59.588 58.000 -0.023 0.000 1.248 231 F CB -0.395 38.543 39.000 -0.102 0.000 0.999 231 F HN 0.106 nan 8.300 nan 0.000 0.475 232 L N -0.579 120.539 121.223 -0.174 0.000 2.362 232 L HA -0.216 4.124 4.340 -0.000 0.000 0.219 232 L C 1.867 178.608 176.870 -0.216 0.000 1.134 232 L CA 0.596 55.252 54.840 -0.308 0.000 0.807 232 L CB -0.640 41.400 42.059 -0.033 0.000 0.927 232 L HN 0.351 nan 8.230 nan 0.000 0.447 233 C N -1.282 117.959 119.300 -0.099 0.000 2.926 233 C HA 0.124 4.584 4.460 -0.000 0.000 0.272 233 C C 1.693 176.650 174.990 -0.056 0.000 1.249 233 C CA -0.351 58.631 59.018 -0.059 0.000 1.691 233 C CB -0.562 27.185 27.740 0.012 0.000 1.983 233 C HN 0.526 nan 8.230 nan 0.000 0.615 234 S N 0.401 116.059 115.700 -0.071 0.000 2.693 234 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 234 S C 0.344 174.868 174.600 -0.126 0.000 1.192 234 S CA -0.136 58.057 58.200 -0.012 0.000 0.994 234 S CB 0.731 64.025 63.200 0.156 0.000 1.012 234 S HN 0.241 nan 8.310 nan 0.000 0.550 235 D N 0.486 120.849 120.400 -0.062 0.000 2.350 235 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 235 D C 1.543 177.775 176.300 -0.112 0.000 0.968 235 D CA 0.534 54.484 54.000 -0.083 0.000 0.894 235 D CB -0.324 40.452 40.800 -0.040 0.000 0.909 235 D HN 0.485 nan 8.370 nan 0.000 0.520 236 L N 0.480 121.617 121.223 -0.143 0.000 2.353 236 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 236 L C 1.644 178.400 176.870 -0.190 0.000 1.133 236 L CA 0.953 55.720 54.840 -0.123 0.000 0.798 236 L CB -0.253 41.736 42.059 -0.117 0.000 0.922 236 L HN 0.050 nan 8.230 nan 0.000 0.445 237 S N -1.795 113.652 115.700 -0.421 0.000 2.602 237 S HA 0.266 4.736 4.470 -0.000 0.000 0.240 237 S C 1.708 176.166 174.600 -0.236 0.000 0.992 237 S CA 0.148 58.055 58.200 -0.489 0.000 0.971 237 S CB 0.618 63.249 63.200 -0.949 0.000 0.855 237 S HN 0.207 nan 8.310 nan 0.000 0.481 238 A N 1.708 124.432 122.820 -0.160 0.000 2.042 238 A HA 0.043 4.362 4.320 -0.000 0.000 0.222 238 A C 2.054 179.589 177.584 -0.081 0.000 1.167 238 A CA 1.669 53.641 52.037 -0.109 0.000 0.649 238 A CB -1.269 17.683 19.000 -0.079 0.000 0.809 238 A HN 0.749 nan 8.150 nan 0.000 0.457 239 G N -1.442 107.320 108.800 -0.064 0.000 3.042 239 G HA2 0.392 4.352 3.960 -0.000 0.000 0.212 239 G HA3 0.392 4.352 3.960 -0.000 0.000 0.212 239 G C 0.373 175.253 174.900 -0.034 0.000 1.166 239 G CA -0.091 44.986 45.100 -0.038 0.000 0.767 239 G HN 0.427 nan 8.290 nan 0.000 0.546 240 I N 0.972 121.510 120.570 -0.052 0.000 2.362 240 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 240 I C -0.524 175.558 176.117 -0.058 0.000 0.994 240 I CA -0.448 60.828 61.300 -0.040 0.000 1.158 240 I CB 2.022 40.006 38.000 -0.026 0.000 1.315 240 I HN -0.060 nan 8.210 nan 0.000 0.451 241 S N 3.397 119.073 115.700 -0.041 0.000 2.533 241 S HA 0.634 5.104 4.470 -0.000 0.000 0.271 241 S C 0.258 174.840 174.600 -0.029 0.000 1.143 241 S CA 0.258 58.431 58.200 -0.044 0.000 0.891 241 S CB 1.695 64.862 63.200 -0.056 0.000 1.105 241 S HN 1.095 nan 8.310 nan 0.000 0.468 242 G N 2.109 110.896 108.800 -0.021 0.000 2.153 242 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 242 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 242 G C -0.239 174.661 174.900 0.000 0.000 0.994 242 G CA 0.779 45.873 45.100 -0.010 0.000 0.698 242 G HN 0.777 nan 8.290 nan 0.000 0.521 243 E N -0.528 119.673 120.200 0.002 0.000 2.214 243 E HA 0.630 4.980 4.350 -0.000 0.000 0.274 243 E C -0.026 176.574 176.600 0.000 0.000 0.977 243 E CA -0.677 55.728 56.400 0.009 0.000 0.827 243 E CB 1.697 31.407 29.700 0.016 0.000 1.130 243 E HN 0.287 nan 8.360 nan 0.000 0.394 244 V N 4.867 124.774 119.914 -0.012 0.000 2.275 244 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 244 V C -0.599 175.424 176.094 -0.119 0.000 1.028 244 V CA -0.834 61.419 62.300 -0.078 0.000 0.810 244 V CB 1.042 32.798 31.823 -0.112 0.000 1.043 244 V HN 0.512 nan 8.190 nan 0.000 0.453 245 V N 4.541 124.412 119.914 -0.072 0.000 2.455 245 V HA 0.246 4.366 4.120 -0.000 0.000 0.273 245 V C 0.109 176.159 176.094 -0.073 0.000 1.045 245 V CA -0.572 61.722 62.300 -0.010 0.000 0.976 245 V CB 0.416 32.274 31.823 0.057 0.000 0.993 245 V HN 0.824 nan 8.190 nan 0.000 0.475 246 H N 2.981 122.072 119.070 0.035 0.000 2.864 246 H HA 0.400 4.956 4.556 -0.000 0.000 0.281 246 H C -0.172 175.181 175.328 0.041 0.000 1.093 246 H CA -0.271 55.799 56.048 0.037 0.000 1.453 246 H CB 0.865 30.644 29.762 0.028 0.000 1.462 246 H HN 0.429 nan 8.280 nan 0.000 0.480 247 V N 4.280 124.271 119.914 0.128 0.000 2.220 247 V HA 0.134 4.254 4.120 -0.000 0.000 0.265 247 V C 0.014 176.174 176.094 0.110 0.000 1.078 247 V CA -0.452 61.908 62.300 0.100 0.000 0.872 247 V CB 0.357 32.224 31.823 0.075 0.000 1.121 247 V HN 0.937 nan 8.190 nan 0.000 0.460 248 D N 2.074 122.547 120.400 0.123 0.000 2.672 248 D HA 0.135 4.775 4.640 -0.000 0.000 0.287 248 D C 1.130 177.498 176.300 0.113 0.000 1.559 248 D CA 0.273 54.346 54.000 0.123 0.000 0.796 248 D CB 0.323 41.225 40.800 0.169 0.000 1.181 248 D HN 0.642 nan 8.370 nan 0.000 0.458 249 G N 0.481 109.330 108.800 0.081 0.000 2.233 249 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.270 249 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.270 249 G C 1.262 176.198 174.900 0.060 0.000 1.011 249 G CA 0.890 46.026 45.100 0.060 0.000 0.762 249 G HN 1.528 nan 8.290 nan 0.000 0.511 250 G N -1.862 106.977 108.800 0.065 0.000 2.157 250 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 250 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 250 G C 0.985 175.891 174.900 0.010 0.000 0.982 250 G CA 1.006 46.117 45.100 0.018 0.000 0.650 250 G HN 1.525 nan 8.290 nan 0.000 0.527 251 F N 3.035 122.956 119.950 -0.048 0.000 2.065 251 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 251 F C 2.735 178.491 175.800 -0.073 0.000 1.112 251 F CA 3.022 60.985 58.000 -0.062 0.000 1.212 251 F CB -0.478 38.491 39.000 -0.052 0.000 0.975 251 F HN 0.457 nan 8.300 nan 0.000 0.476 252 S N 0.816 116.463 115.700 -0.088 0.000 2.419 252 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 252 S C 1.724 176.158 174.600 -0.276 0.000 1.019 252 S CA 1.381 59.457 58.200 -0.205 0.000 0.982 252 S CB -1.357 61.737 63.200 -0.175 0.000 0.789 252 S HN 0.580 nan 8.310 nan 0.000 0.490 253 I N -0.018 120.412 120.570 -0.234 0.000 3.684 253 I HA 0.551 4.720 4.170 -0.000 0.000 0.304 253 I C 0.768 176.771 176.117 -0.191 0.000 1.278 253 I CA -1.091 60.093 61.300 -0.193 0.000 1.272 253 I CB -0.899 37.015 38.000 -0.143 0.000 1.029 253 I HN 0.322 nan 8.210 nan 0.000 0.458 254 A N 0.996 123.659 122.820 -0.261 0.000 2.269 254 A HA 0.953 5.272 4.320 -0.000 0.000 0.327 254 A C -0.218 177.213 177.584 -0.255 0.000 1.112 254 A CA -0.025 51.874 52.037 -0.231 0.000 0.865 254 A CB 0.774 19.644 19.000 -0.217 0.000 1.227 254 A HN 0.655 nan 8.150 nan 0.000 0.498 255 A N 0.065 122.782 122.820 -0.172 0.000 2.566 255 A HA 0.601 4.920 4.320 -0.000 0.000 0.297 255 A C 0.052 177.587 177.584 -0.081 0.000 1.059 255 A CA -0.018 51.939 52.037 -0.134 0.000 0.691 255 A CB 0.293 19.229 19.000 -0.106 0.000 1.282 255 A HN 1.593 nan 8.150 nan 0.000 0.401 256 M N 0.854 120.424 119.600 -0.050 0.000 2.762 256 M HA -0.250 4.230 4.480 -0.000 0.000 0.190 256 M C 0.822 177.112 176.300 -0.017 0.000 0.586 256 M CA 1.047 56.337 55.300 -0.018 0.000 0.620 256 M CB -1.683 30.907 32.600 -0.018 0.000 2.269 256 M HN 0.926 nan 8.290 nan 0.000 0.563 257 N N 0.476 119.156 118.700 -0.033 0.000 2.586 257 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 257 N C 0.284 175.793 175.510 -0.002 0.000 1.085 257 N CA 0.886 53.919 53.050 -0.029 0.000 0.921 257 N CB 0.197 38.655 38.487 -0.048 0.000 0.954 257 N HN 0.414 nan 8.380 nan 0.000 0.448 258 E N 0.000 120.211 120.200 0.018 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 56.422 56.400 0.036 0.000 0.976 258 E CB 0.000 29.718 29.700 0.031 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440