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 1glp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.070 177.300 -0.383 0.000 1.155 1 P CA 0.000 62.652 63.100 -0.747 0.000 0.800 1 P CB 0.000 31.293 31.700 -0.678 0.000 0.726 2 P HA 0.280 nan 4.420 nan 0.000 0.272 2 P C -1.204 175.840 177.300 -0.426 0.000 1.230 2 P CA 0.104 62.999 63.100 -0.342 0.000 0.788 2 P CB 0.499 32.103 31.700 -0.159 0.000 0.949 3 Y N -0.687 119.570 120.300 -0.071 0.000 2.360 3 Y HA 0.453 5.004 4.550 0.001 0.000 0.337 3 Y C 0.788 176.607 175.900 -0.135 0.000 1.039 3 Y CA -0.299 57.672 58.100 -0.214 0.000 1.109 3 Y CB 1.776 40.229 38.460 -0.012 0.000 1.201 3 Y HN 0.198 nan 8.280 nan 0.000 0.458 4 T N 4.725 119.187 114.554 -0.154 0.000 2.881 4 T HA 0.596 4.946 4.350 0.000 0.000 0.290 4 T C -0.583 174.118 174.700 0.002 0.000 1.000 4 T CA -0.597 61.499 62.100 -0.007 0.000 0.978 4 T CB 0.845 69.685 68.868 -0.046 0.000 0.997 4 T HN 0.373 nan 8.240 nan 0.000 0.443 5 I N 2.717 123.405 120.570 0.197 0.000 2.377 5 I HA 0.511 4.682 4.170 0.000 0.000 0.293 5 I C -0.549 175.659 176.117 0.153 0.000 0.987 5 I CA -1.057 60.372 61.300 0.214 0.000 1.185 5 I CB 1.775 39.898 38.000 0.205 0.000 1.341 5 I HN 0.238 nan 8.210 nan 0.000 0.455 6 V N 7.233 127.211 119.914 0.107 0.000 2.378 6 V HA 0.490 4.610 4.120 0.000 0.000 0.288 6 V C -0.982 175.171 176.094 0.099 0.000 1.016 6 V CA -0.576 61.773 62.300 0.081 0.000 0.840 6 V CB 1.254 33.106 31.823 0.049 0.000 0.994 6 V HN 0.556 nan 8.190 nan 0.000 0.431 7 Y N 4.275 124.489 120.300 -0.143 0.000 2.741 7 Y HA 0.592 5.142 4.550 0.000 0.000 0.339 7 Y C -0.825 174.897 175.900 -0.296 0.000 1.226 7 Y CA -1.937 55.999 58.100 -0.273 0.000 1.072 7 Y CB 1.319 39.733 38.460 -0.076 0.000 1.331 7 Y HN 0.484 nan 8.280 nan 0.000 0.453 8 F N 4.342 123.966 119.950 -0.544 0.000 2.539 8 F HA 0.262 4.789 4.527 0.001 0.000 0.340 8 F C -1.552 174.049 175.800 -0.332 0.000 1.185 8 F CA -1.564 56.133 58.000 -0.504 0.000 1.333 8 F CB 0.032 38.615 39.000 -0.695 0.000 1.152 8 F HN 0.192 nan 8.300 nan 0.000 0.602 9 P HA 0.117 nan 4.420 nan 0.000 0.225 9 P C -0.917 176.406 177.300 0.038 0.000 1.768 9 P CA 0.323 63.455 63.100 0.053 0.000 0.943 9 P CB -0.301 31.432 31.700 0.055 0.000 1.936 10 V N -1.853 118.088 119.914 0.044 0.000 3.160 10 V HA 0.489 4.609 4.120 0.000 0.000 0.310 10 V C 1.381 177.619 176.094 0.240 0.000 1.181 10 V CA -1.203 61.147 62.300 0.084 0.000 1.047 10 V CB 2.273 34.121 31.823 0.042 0.000 1.068 10 V HN -0.083 nan 8.190 nan 0.000 0.441 11 R N 1.076 121.703 120.500 0.212 0.000 2.051 11 R HA 0.284 4.625 4.340 0.000 0.000 0.225 11 R C 1.733 178.238 176.300 0.341 0.000 1.155 11 R CA 1.356 57.606 56.100 0.251 0.000 0.945 11 R CB -0.843 29.553 30.300 0.159 0.000 0.840 11 R HN 1.379 nan 8.270 nan 0.000 0.432 12 G N 1.251 110.234 108.800 0.305 0.000 2.684 12 G HA2 -0.414 3.546 3.960 0.000 0.000 0.332 12 G HA3 -0.414 3.546 3.960 0.000 0.000 0.332 12 G C 0.540 175.564 174.900 0.207 0.000 1.306 12 G CA 0.953 46.256 45.100 0.337 0.000 1.002 12 G HN 0.410 nan 8.290 nan 0.000 0.545 13 R N -0.708 119.899 120.500 0.179 0.000 2.313 13 R HA 0.230 4.570 4.340 0.000 0.000 0.199 13 R C 1.809 177.969 176.300 -0.233 0.000 0.958 13 R CA 0.731 56.812 56.100 -0.031 0.000 1.047 13 R CB -0.255 30.032 30.300 -0.020 0.000 0.955 13 R HN 0.392 nan 8.270 nan 0.000 0.481 14 C N -0.765 118.357 119.300 -0.297 0.000 3.070 14 C HA 0.143 4.603 4.460 0.000 0.000 0.280 14 C C 1.967 176.877 174.990 -0.133 0.000 1.264 14 C CA -0.310 58.514 59.018 -0.323 0.000 1.690 14 C CB 0.268 27.726 27.740 -0.470 0.000 2.049 14 C HN 0.405 nan 8.230 nan 0.000 0.636 15 E N 1.997 122.203 120.200 0.010 0.000 2.150 15 E HA -0.031 4.319 4.350 0.000 0.000 0.193 15 E C 2.151 178.731 176.600 -0.033 0.000 0.985 15 E CA 1.299 57.758 56.400 0.098 0.000 0.814 15 E CB -0.113 29.726 29.700 0.231 0.000 0.752 15 E HN 0.581 nan 8.360 nan 0.000 0.466 16 A N 0.841 123.614 122.820 -0.079 0.000 1.898 16 A HA -0.174 4.147 4.320 0.000 0.000 0.216 16 A C 2.249 179.666 177.584 -0.278 0.000 1.181 16 A CA 1.858 53.829 52.037 -0.109 0.000 0.620 16 A CB -0.710 18.253 19.000 -0.063 0.000 0.819 16 A HN 0.486 nan 8.150 nan 0.000 0.442 17 M N -1.226 118.163 119.600 -0.351 0.000 2.229 17 M HA -0.086 4.394 4.480 0.000 0.000 0.264 17 M C 2.024 177.893 176.300 -0.718 0.000 1.063 17 M CA 1.944 56.925 55.300 -0.532 0.000 1.114 17 M CB -0.440 31.824 32.600 -0.560 0.000 1.387 17 M HN 0.210 nan 8.290 nan 0.000 0.420 18 R N 0.635 120.731 120.500 -0.672 0.000 2.081 18 R HA 0.016 4.356 4.340 0.000 0.000 0.235 18 R C 2.262 177.897 176.300 -1.109 0.000 1.131 18 R CA 2.222 57.753 56.100 -0.948 0.000 0.960 18 R CB -0.466 29.605 30.300 -0.380 0.000 0.856 18 R HN 0.470 nan 8.270 nan 0.000 0.436 19 M N 0.264 119.325 119.600 -0.898 0.000 2.117 19 M HA -0.154 4.326 4.480 0.000 0.000 0.262 19 M C 2.331 178.217 176.300 -0.690 0.000 1.065 19 M CA 1.412 56.261 55.300 -0.752 0.000 1.114 19 M CB -0.276 32.173 32.600 -0.252 0.000 1.361 19 M HN 0.225 nan 8.290 nan 0.000 0.408 20 L N 0.612 121.250 121.223 -0.975 0.000 1.989 20 L HA -0.243 4.097 4.340 0.000 0.000 0.211 20 L C 2.233 178.617 176.870 -0.811 0.000 1.071 20 L CA 1.543 55.518 54.840 -1.441 0.000 0.749 20 L CB -0.219 41.101 42.059 -1.232 0.000 0.890 20 L HN 0.279 nan 8.230 nan 0.000 0.431 21 L N -0.347 120.431 121.223 -0.742 0.000 2.083 21 L HA -0.199 4.142 4.340 0.000 0.000 0.209 21 L C 2.822 179.567 176.870 -0.209 0.000 1.083 21 L CA 1.128 55.648 54.840 -0.532 0.000 0.752 21 L CB -0.788 40.791 42.059 -0.800 0.000 0.899 21 L HN 0.384 nan 8.230 nan 0.000 0.433 22 A N -0.261 122.436 122.820 -0.204 0.000 1.898 22 A HA -0.271 4.049 4.320 0.000 0.000 0.216 22 A C 1.975 179.562 177.584 0.005 0.000 1.181 22 A CA 2.070 54.146 52.037 0.065 0.000 0.620 22 A CB -0.583 18.414 19.000 -0.005 0.000 0.819 22 A HN 0.395 nan 8.150 nan 0.000 0.442 23 D N -1.066 119.284 120.400 -0.082 0.000 2.224 23 D HA -0.082 4.559 4.640 0.000 0.000 0.205 23 D C 1.596 177.903 176.300 0.010 0.000 0.965 23 D CA 0.782 54.792 54.000 0.017 0.000 0.852 23 D CB 0.022 40.904 40.800 0.137 0.000 0.947 23 D HN 0.263 nan 8.370 nan 0.000 0.494 24 Q N -0.532 119.235 119.800 -0.055 0.000 2.322 24 Q HA 0.230 4.571 4.340 0.000 0.000 0.203 24 Q C 1.220 177.232 176.000 0.020 0.000 0.923 24 Q CA 0.572 56.359 55.803 -0.026 0.000 0.949 24 Q CB 0.427 29.115 28.738 -0.083 0.000 1.039 24 Q HN 0.350 nan 8.270 nan 0.000 0.496 25 G N 1.111 109.938 108.800 0.046 0.000 2.179 25 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 25 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 25 G C 0.086 175.053 174.900 0.111 0.000 1.010 25 G CA 0.100 45.245 45.100 0.075 0.000 0.736 25 G HN 0.215 nan 8.290 nan 0.000 0.513 26 Q N 0.245 120.135 119.800 0.149 0.000 2.227 26 Q HA 0.632 4.972 4.340 0.000 0.000 0.245 26 Q C 0.624 176.831 176.000 0.344 0.000 0.926 26 Q CA 0.331 56.279 55.803 0.242 0.000 0.895 26 Q CB 1.717 30.601 28.738 0.244 0.000 1.230 26 Q HN 0.753 nan 8.270 nan 0.000 0.450 27 S N 0.132 116.028 115.700 0.327 0.000 2.621 27 S HA 0.825 5.296 4.470 0.000 0.000 0.302 27 S C -0.924 173.966 174.600 0.483 0.000 1.093 27 S CA -0.805 57.551 58.200 0.260 0.000 1.017 27 S CB 1.169 64.407 63.200 0.063 0.000 1.077 27 S HN 0.647 nan 8.310 nan 0.000 0.517 28 W N 0.072 121.446 121.300 0.122 0.000 3.075 28 W HA 0.751 5.411 4.660 0.000 0.000 0.334 28 W C -1.183 175.387 176.519 0.085 0.000 1.243 28 W CA -1.048 56.381 57.345 0.141 0.000 1.170 28 W CB 1.104 30.651 29.460 0.145 0.000 1.452 28 W HN 0.789 nan 8.180 nan 0.000 0.572 29 K N 1.182 121.727 120.400 0.242 0.000 2.118 29 K HA 0.430 4.750 4.320 0.000 0.000 0.254 29 K C -1.225 175.512 176.600 0.229 0.000 0.961 29 K CA -0.597 55.753 56.287 0.105 0.000 0.876 29 K CB 1.725 34.267 32.500 0.071 0.000 1.077 29 K HN 0.570 nan 8.250 nan 0.000 0.440 30 E N 2.232 122.522 120.200 0.150 0.000 2.185 30 E HA 0.149 4.500 4.350 0.000 0.000 0.261 30 E C -1.834 174.845 176.600 0.131 0.000 0.879 30 E CA -0.506 56.022 56.400 0.214 0.000 0.756 30 E CB 1.522 31.343 29.700 0.202 0.000 1.152 30 E HN 0.434 nan 8.360 nan 0.000 0.416 31 E N 3.515 123.791 120.200 0.126 0.000 2.121 31 E HA 0.319 4.669 4.350 0.000 0.000 0.255 31 E C -1.378 175.271 176.600 0.082 0.000 0.906 31 E CA -0.664 55.787 56.400 0.084 0.000 0.745 31 E CB 0.723 30.464 29.700 0.068 0.000 1.155 31 E HN 0.258 nan 8.360 nan 0.000 0.424 32 V N 4.656 124.616 119.914 0.076 0.000 2.498 32 V HA 0.280 4.401 4.120 0.000 0.000 0.279 32 V C -0.114 176.008 176.094 0.046 0.000 1.048 32 V CA -0.706 61.633 62.300 0.066 0.000 0.967 32 V CB 1.543 33.411 31.823 0.075 0.000 0.988 32 V HN 0.450 nan 8.190 nan 0.000 0.473 33 V N 4.887 124.803 119.914 0.004 0.000 2.334 33 V HA 0.341 4.462 4.120 0.000 0.000 0.281 33 V C 0.590 176.769 176.094 0.142 0.000 1.016 33 V CA -0.475 61.846 62.300 0.034 0.000 0.832 33 V CB 1.781 33.537 31.823 -0.112 0.000 0.999 33 V HN 1.067 nan 8.190 nan 0.000 0.439 34 T N 2.232 116.885 114.554 0.165 0.000 2.828 34 T HA 0.417 4.767 4.350 0.000 0.000 0.290 34 T C 1.254 176.109 174.700 0.257 0.000 1.019 34 T CA -0.342 61.864 62.100 0.177 0.000 1.031 34 T CB 0.893 69.830 68.868 0.115 0.000 1.001 34 T HN 0.333 nan 8.240 nan 0.000 0.531 35 I N 0.511 121.194 120.570 0.188 0.000 2.394 35 I HA -0.087 4.083 4.170 0.000 0.000 0.251 35 I C 1.977 178.220 176.117 0.209 0.000 1.136 35 I CA 1.013 62.426 61.300 0.188 0.000 1.425 35 I CB -0.436 37.587 38.000 0.037 0.000 1.079 35 I HN 0.634 nan 8.210 nan 0.000 0.425 36 D N 0.609 121.097 120.400 0.146 0.000 2.104 36 D HA -0.159 4.481 4.640 0.000 0.000 0.194 36 D C 2.258 178.643 176.300 0.142 0.000 0.994 36 D CA 1.659 55.729 54.000 0.118 0.000 0.830 36 D CB -0.415 40.434 40.800 0.082 0.000 0.959 36 D HN 0.208 nan 8.370 nan 0.000 0.452 37 T N -0.040 114.617 114.554 0.172 0.000 2.674 37 T HA -0.174 4.177 4.350 0.000 0.000 0.265 37 T C 1.653 176.497 174.700 0.240 0.000 1.039 37 T CA 0.905 63.108 62.100 0.172 0.000 1.150 37 T CB -0.467 68.505 68.868 0.173 0.000 0.864 37 T HN 0.357 nan 8.240 nan 0.000 0.427 38 W N 1.467 122.848 121.300 0.134 0.000 2.321 38 W HA -0.177 4.483 4.660 0.001 0.000 0.306 38 W C 1.569 178.155 176.519 0.110 0.000 1.217 38 W CA 1.070 58.516 57.345 0.168 0.000 1.257 38 W CB -0.186 29.486 29.460 0.353 0.000 1.145 38 W HN 0.193 nan 8.180 nan 0.000 0.509 39 M N 0.702 120.431 119.600 0.215 0.000 2.476 39 M HA -0.142 4.338 4.480 0.000 0.000 0.262 39 M C 1.794 178.085 176.300 -0.015 0.000 1.079 39 M CA 1.224 56.560 55.300 0.060 0.000 1.104 39 M CB -1.461 31.200 32.600 0.102 0.000 1.409 39 M HN 0.178 nan 8.290 nan 0.000 0.467 40 Q N 0.028 119.827 119.800 -0.001 0.000 2.291 40 Q HA -0.029 4.312 4.340 0.000 0.000 0.206 40 Q C 1.332 177.283 176.000 -0.083 0.000 0.976 40 Q CA 1.073 56.861 55.803 -0.025 0.000 0.875 40 Q CB -0.185 28.552 28.738 -0.002 0.000 0.927 40 Q HN 0.739 nan 8.270 nan 0.000 0.450 41 G N -0.462 108.234 108.800 -0.172 0.000 2.148 41 G HA2 -0.260 3.701 3.960 0.000 0.000 0.254 41 G HA3 -0.260 3.701 3.960 0.000 0.000 0.254 41 G C 0.448 175.234 174.900 -0.190 0.000 0.981 41 G CA 0.294 45.257 45.100 -0.229 0.000 0.670 41 G HN 0.234 nan 8.290 nan 0.000 0.528 42 L N -0.805 120.332 121.223 -0.144 0.000 2.249 42 L HA 0.390 4.730 4.340 0.000 0.000 0.207 42 L C 2.550 179.362 176.870 -0.098 0.000 1.090 42 L CA 1.908 56.691 54.840 -0.096 0.000 0.802 42 L CB -0.463 41.569 42.059 -0.046 0.000 0.947 42 L HN 0.348 nan 8.230 nan 0.000 0.453 43 L N -0.590 120.558 121.223 -0.126 0.000 2.168 43 L HA -0.033 4.307 4.340 0.000 0.000 0.203 43 L C 2.458 179.244 176.870 -0.140 0.000 1.078 43 L CA 1.489 56.297 54.840 -0.054 0.000 0.780 43 L CB -0.622 41.490 42.059 0.088 0.000 0.939 43 L HN 0.185 nan 8.230 nan 0.000 0.451 44 K N 0.234 120.334 120.400 -0.501 0.000 2.044 44 K HA -0.124 4.196 4.320 0.000 0.000 0.210 44 K C -0.720 175.769 176.600 -0.186 0.000 1.049 44 K CA 1.859 57.828 56.287 -0.531 0.000 0.927 44 K CB -1.055 30.879 32.500 -0.943 0.000 0.713 44 K HN 0.325 nan 8.250 nan 0.000 0.443 45 P HA -0.093 nan 4.420 nan 0.000 0.230 45 P C 0.760 178.015 177.300 -0.074 0.000 1.158 45 P CA 1.342 64.381 63.100 -0.101 0.000 0.769 45 P CB -0.076 31.566 31.700 -0.096 0.000 0.807 46 T N -4.158 110.368 114.554 -0.048 0.000 3.129 46 T HA 0.087 4.437 4.350 0.000 0.000 0.251 46 T C 0.759 175.452 174.700 -0.012 0.000 1.117 46 T CA -0.203 61.887 62.100 -0.016 0.000 1.034 46 T CB -1.141 67.741 68.868 0.023 0.000 0.968 46 T HN -0.038 nan 8.240 nan 0.000 0.526 47 C N 2.279 121.556 119.300 -0.037 0.000 2.435 47 C HA 0.482 4.942 4.460 0.000 0.000 0.375 47 C C 1.907 176.593 174.990 -0.507 0.000 1.281 47 C CA -1.042 57.865 59.018 -0.185 0.000 1.963 47 C CB 0.090 27.896 27.740 0.110 0.000 2.490 47 C HN 0.575 nan 8.230 nan 0.000 0.557 48 L N 3.428 123.968 121.223 -1.139 0.000 2.013 48 L HA -0.168 4.172 4.340 0.000 0.000 0.212 48 L C 1.330 177.797 176.870 -0.671 0.000 1.073 48 L CA 2.358 56.668 54.840 -0.883 0.000 0.753 48 L CB -0.534 40.864 42.059 -1.101 0.000 0.890 48 L HN 0.790 nan 8.230 nan 0.000 0.432 49 Y N -0.262 119.860 120.300 -0.296 0.000 2.555 49 Y HA 0.460 5.010 4.550 0.000 0.000 0.259 49 Y C 1.644 177.536 175.900 -0.014 0.000 1.179 49 Y CA -0.173 57.869 58.100 -0.097 0.000 1.230 49 Y CB -0.164 38.275 38.460 -0.035 0.000 1.146 49 Y HN 0.264 nan 8.280 nan 0.000 0.526 50 G N 0.475 109.320 108.800 0.075 0.000 2.179 50 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 50 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 50 G C 0.003 175.141 174.900 0.396 0.000 1.010 50 G CA 0.228 45.429 45.100 0.170 0.000 0.736 50 G HN 0.411 nan 8.290 nan 0.000 0.513 51 Q N -1.431 118.599 119.800 0.382 0.000 2.544 51 Q HA 0.756 5.097 4.340 0.000 0.000 0.291 51 Q C -0.314 175.898 176.000 0.353 0.000 1.068 51 Q CA -1.000 55.041 55.803 0.396 0.000 0.785 51 Q CB 1.991 30.898 28.738 0.283 0.000 1.481 51 Q HN 0.228 nan 8.270 nan 0.000 0.430 52 L N 1.811 123.142 121.223 0.181 0.000 2.330 52 L HA 0.596 4.936 4.340 0.000 0.000 0.271 52 L C -2.128 174.885 176.870 0.237 0.000 1.013 52 L CA -2.031 52.893 54.840 0.140 0.000 0.816 52 L CB 1.451 43.373 42.059 -0.228 0.000 1.287 52 L HN 0.410 nan 8.230 nan 0.000 0.435 53 P HA 0.145 nan 4.420 nan 0.000 0.274 53 P C -1.432 175.905 177.300 0.061 0.000 1.231 53 P CA -0.449 62.664 63.100 0.021 0.000 0.790 53 P CB 1.293 32.844 31.700 -0.247 0.000 0.951 54 K N 1.899 122.308 120.400 0.014 0.000 2.270 54 K HA 0.504 4.825 4.320 0.000 0.000 0.255 54 K C -1.811 174.767 176.600 -0.038 0.000 0.936 54 K CA -0.706 55.487 56.287 -0.157 0.000 0.809 54 K CB 1.026 33.477 32.500 -0.082 0.000 1.131 54 K HN 0.364 nan 8.250 nan 0.000 0.427 55 F N 2.402 122.188 119.950 -0.273 0.000 2.565 55 F HA 0.385 4.912 4.527 0.000 0.000 0.313 55 F C -1.234 174.486 175.800 -0.133 0.000 1.091 55 F CA -0.506 57.400 58.000 -0.156 0.000 0.915 55 F CB 1.986 40.898 39.000 -0.147 0.000 1.208 55 F HN 0.540 nan 8.300 nan 0.000 0.453 56 E N 3.586 123.435 120.200 -0.586 0.000 2.191 56 E HA 0.209 4.559 4.350 0.000 0.000 0.263 56 E C -1.767 174.463 176.600 -0.618 0.000 0.881 56 E CA -0.779 55.363 56.400 -0.430 0.000 0.757 56 E CB 1.784 31.329 29.700 -0.258 0.000 1.147 56 E HN 0.385 nan 8.360 nan 0.000 0.414 57 D N 3.055 123.251 120.400 -0.340 0.000 2.464 57 D HA 0.281 4.921 4.640 0.000 0.000 0.243 57 D C 0.877 177.089 176.300 -0.147 0.000 1.104 57 D CA 0.256 54.149 54.000 -0.179 0.000 0.883 57 D CB 0.674 41.601 40.800 0.211 0.000 1.050 57 D HN 0.637 nan 8.370 nan 0.000 0.524 58 G N 4.922 113.601 108.800 -0.201 0.000 2.698 58 G HA2 -0.457 3.503 3.960 0.000 0.000 0.337 58 G HA3 -0.457 3.503 3.960 0.000 0.000 0.337 58 G C 1.057 175.893 174.900 -0.107 0.000 1.196 58 G CA 0.762 45.775 45.100 -0.144 0.000 0.965 58 G HN 0.541 nan 8.290 nan 0.000 0.550 59 D N -0.017 120.337 120.400 -0.077 0.000 2.183 59 D HA 0.103 4.743 4.640 0.000 0.000 0.203 59 D C 1.244 177.510 176.300 -0.057 0.000 0.969 59 D CA 0.744 54.710 54.000 -0.057 0.000 0.842 59 D CB -0.097 40.680 40.800 -0.040 0.000 0.957 59 D HN 0.350 nan 8.370 nan 0.000 0.484 60 L N 0.762 121.945 121.223 -0.067 0.000 2.276 60 L HA 0.359 4.699 4.340 0.000 0.000 0.286 60 L C -0.634 176.181 176.870 -0.091 0.000 1.061 60 L CA 0.028 54.824 54.840 -0.074 0.000 0.807 60 L CB 1.578 43.581 42.059 -0.094 0.000 1.177 60 L HN -0.251 nan 8.230 nan 0.000 0.429 61 T N 6.521 121.028 114.554 -0.079 0.000 2.771 61 T HA 0.627 4.978 4.350 0.000 0.000 0.281 61 T C -0.286 174.338 174.700 -0.127 0.000 0.982 61 T CA -0.307 61.721 62.100 -0.119 0.000 0.978 61 T CB 0.758 69.573 68.868 -0.088 0.000 0.930 61 T HN 0.443 nan 8.240 nan 0.000 0.447 62 L N 2.734 123.853 121.223 -0.173 0.000 2.323 62 L HA 0.698 5.038 4.340 0.000 0.000 0.265 62 L C -1.167 175.463 176.870 -0.400 0.000 1.012 62 L CA -1.150 53.609 54.840 -0.135 0.000 0.820 62 L CB 1.712 43.762 42.059 -0.015 0.000 1.334 62 L HN 0.604 nan 8.230 nan 0.000 0.427 63 Y N -0.463 119.894 120.300 0.095 0.000 2.633 63 Y HA 0.503 5.053 4.550 0.000 0.000 0.339 63 Y C -0.729 175.242 175.900 0.118 0.000 1.045 63 Y CA -0.788 57.389 58.100 0.128 0.000 1.098 63 Y CB 1.572 40.144 38.460 0.186 0.000 1.296 63 Y HN 0.417 nan 8.280 nan 0.000 0.494 64 Q N 0.227 120.184 119.800 0.261 0.000 2.476 64 Q HA -0.132 4.208 4.340 0.000 0.000 0.256 64 Q C 0.875 176.881 176.000 0.010 0.000 1.269 64 Q CA 0.596 56.474 55.803 0.125 0.000 0.627 64 Q CB -0.981 27.828 28.738 0.119 0.000 0.751 64 Q HN 1.005 nan 8.270 nan 0.000 0.317 65 S N 1.098 116.778 115.700 -0.034 0.000 2.374 65 S HA -0.196 4.274 4.470 0.000 0.000 0.227 65 S C 1.169 175.698 174.600 -0.118 0.000 1.037 65 S CA 1.520 59.649 58.200 -0.119 0.000 1.024 65 S CB 0.035 63.159 63.200 -0.128 0.000 0.861 65 S HN 0.635 nan 8.310 nan 0.000 0.456 66 N N 2.271 120.935 118.700 -0.061 0.000 2.331 66 N HA 0.117 4.857 4.740 0.000 0.000 0.180 66 N C 1.963 177.423 175.510 -0.083 0.000 1.019 66 N CA 1.151 54.171 53.050 -0.050 0.000 0.881 66 N CB -0.617 37.871 38.487 0.002 0.000 0.972 66 N HN 0.638 nan 8.380 nan 0.000 0.435 67 A N 1.517 124.303 122.820 -0.057 0.000 1.898 67 A HA -0.038 4.282 4.320 0.000 0.000 0.216 67 A C 2.282 179.810 177.584 -0.093 0.000 1.181 67 A CA 0.734 52.742 52.037 -0.048 0.000 0.620 67 A CB -0.548 18.459 19.000 0.011 0.000 0.819 67 A HN 0.151 nan 8.150 nan 0.000 0.442 68 I N -0.403 120.074 120.570 -0.156 0.000 2.226 68 I HA -0.272 3.898 4.170 0.000 0.000 0.245 68 I C 2.414 178.316 176.117 -0.358 0.000 1.100 68 I CA 1.139 62.256 61.300 -0.305 0.000 1.374 68 I CB -0.340 37.379 38.000 -0.469 0.000 1.057 68 I HN 0.290 nan 8.210 nan 0.000 0.413 69 L N 0.118 121.155 121.223 -0.311 0.000 2.046 69 L HA -0.192 4.148 4.340 0.000 0.000 0.208 69 L C 2.802 179.407 176.870 -0.441 0.000 1.077 69 L CA 1.433 56.093 54.840 -0.301 0.000 0.747 69 L CB -0.471 41.516 42.059 -0.120 0.000 0.896 69 L HN 0.161 nan 8.230 nan 0.000 0.432 70 R N -1.323 118.866 120.500 -0.518 0.000 2.092 70 R HA -0.203 4.137 4.340 0.000 0.000 0.231 70 R C 2.293 178.444 176.300 -0.248 0.000 1.119 70 R CA 1.345 57.041 56.100 -0.673 0.000 0.970 70 R CB -0.446 29.648 30.300 -0.342 0.000 0.864 70 R HN 0.373 nan 8.270 nan 0.000 0.440 71 H N 0.968 119.912 119.070 -0.211 0.000 2.353 71 H HA -0.038 4.518 4.556 0.000 0.000 0.300 71 H C 1.828 177.094 175.328 -0.103 0.000 1.090 71 H CA 1.579 57.563 56.048 -0.107 0.000 1.327 71 H CB -0.181 29.538 29.762 -0.072 0.000 1.383 71 H HN 0.053 nan 8.280 nan 0.000 0.508 72 L N -0.654 120.351 121.223 -0.363 0.000 2.093 72 L HA -0.045 4.295 4.340 0.000 0.000 0.208 72 L C 2.798 179.517 176.870 -0.252 0.000 1.085 72 L CA 1.053 55.669 54.840 -0.373 0.000 0.755 72 L CB -0.666 41.144 42.059 -0.415 0.000 0.904 72 L HN 0.489 nan 8.230 nan 0.000 0.435 73 G N -0.399 108.270 108.800 -0.219 0.000 2.402 73 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 73 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 73 G C 1.758 176.704 174.900 0.078 0.000 1.162 73 G CA 0.505 45.564 45.100 -0.068 0.000 0.777 73 G HN 0.204 nan 8.290 nan 0.000 0.539 74 R N 0.718 121.273 120.500 0.090 0.000 2.066 74 R HA -0.059 4.281 4.340 0.000 0.000 0.232 74 R C 2.948 179.229 176.300 -0.032 0.000 1.131 74 R CA 1.798 57.947 56.100 0.081 0.000 0.955 74 R CB -0.145 30.167 30.300 0.020 0.000 0.851 74 R HN 0.465 nan 8.270 nan 0.000 0.432 75 S N -0.529 115.079 115.700 -0.153 0.000 2.496 75 S HA 0.034 4.504 4.470 0.000 0.000 0.224 75 S C 1.530 176.095 174.600 -0.058 0.000 0.996 75 S CA 0.430 58.556 58.200 -0.122 0.000 0.927 75 S CB 0.145 63.208 63.200 -0.229 0.000 0.774 75 S HN 0.287 nan 8.310 nan 0.000 0.524 76 L N 0.923 122.111 121.223 -0.059 0.000 2.728 76 L HA 0.413 4.753 4.340 0.000 0.000 0.238 76 L C 1.346 178.214 176.870 -0.003 0.000 1.143 76 L CA 0.184 55.008 54.840 -0.027 0.000 0.937 76 L CB -0.115 41.910 42.059 -0.056 0.000 1.225 76 L HN 0.521 nan 8.230 nan 0.000 0.507 77 G N 1.272 110.082 108.800 0.017 0.000 2.204 77 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 77 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 77 G C 0.158 175.091 174.900 0.056 0.000 1.062 77 G CA -0.088 45.035 45.100 0.039 0.000 0.798 77 G HN 0.315 nan 8.290 nan 0.000 0.496 78 L N -0.855 120.420 121.223 0.088 0.000 3.154 78 L HA 0.425 4.765 4.340 0.000 0.000 0.266 78 L C 0.522 177.512 176.870 0.199 0.000 1.300 78 L CA -0.504 54.395 54.840 0.098 0.000 1.028 78 L CB 0.321 42.435 42.059 0.091 0.000 1.412 78 L HN 0.193 nan 8.230 nan 0.000 0.564 79 Y N 0.960 121.331 120.300 0.119 0.000 2.698 79 Y HA 0.528 5.078 4.550 0.001 0.000 0.261 79 Y C 0.929 176.890 175.900 0.101 0.000 1.104 79 Y CA -0.479 57.729 58.100 0.180 0.000 1.145 79 Y CB 0.655 39.178 38.460 0.105 0.000 1.191 79 Y HN 0.258 nan 8.280 nan 0.000 0.564 80 G N 1.437 110.369 108.800 0.220 0.000 2.795 80 G HA2 -0.269 3.691 3.960 0.000 0.000 0.664 80 G HA3 -0.269 3.691 3.960 0.000 0.000 0.664 80 G C 0.478 175.438 174.900 0.100 0.000 1.381 80 G CA -0.136 45.049 45.100 0.142 0.000 0.853 80 G HN 0.445 nan 8.290 nan 0.000 0.545 81 K N -0.385 120.056 120.400 0.069 0.000 2.358 81 K HA 0.212 4.532 4.320 0.000 0.000 0.200 81 K C 0.736 177.359 176.600 0.039 0.000 1.030 81 K CA 0.717 57.032 56.287 0.047 0.000 1.097 81 K CB 0.101 32.623 32.500 0.037 0.000 0.862 81 K HN 0.990 nan 8.250 nan 0.000 0.534 82 N N -0.524 118.203 118.700 0.046 0.000 3.116 82 N HA 0.010 4.750 4.740 0.000 0.000 0.244 82 N C -0.240 175.292 175.510 0.036 0.000 1.485 82 N CA -0.817 52.251 53.050 0.031 0.000 0.884 82 N CB 0.859 39.362 38.487 0.027 0.000 1.415 82 N HN -0.183 nan 8.380 nan 0.000 0.524 83 Q N 0.079 119.891 119.800 0.020 0.000 2.135 83 Q HA -0.166 4.175 4.340 0.000 0.000 0.204 83 Q C 2.067 178.091 176.000 0.040 0.000 0.981 83 Q CA 1.756 57.571 55.803 0.019 0.000 0.856 83 Q CB -0.074 28.667 28.738 0.006 0.000 0.902 83 Q HN 0.514 nan 8.270 nan 0.000 0.425 84 R N 0.927 121.450 120.500 0.038 0.000 2.081 84 R HA -0.178 4.163 4.340 0.000 0.000 0.235 84 R C 1.750 178.084 176.300 0.058 0.000 1.131 84 R CA 1.589 57.713 56.100 0.041 0.000 0.960 84 R CB 0.051 30.369 30.300 0.030 0.000 0.856 84 R HN 0.285 nan 8.270 nan 0.000 0.436 85 E N -0.240 120.001 120.200 0.067 0.000 2.072 85 E HA -0.147 4.203 4.350 0.000 0.000 0.191 85 E C 1.964 178.646 176.600 0.137 0.000 0.985 85 E CA 1.003 57.453 56.400 0.084 0.000 0.801 85 E CB -0.071 29.678 29.700 0.082 0.000 0.750 85 E HN 0.481 nan 8.360 nan 0.000 0.452 86 A N 1.547 124.475 122.820 0.178 0.000 1.902 86 A HA -0.161 4.159 4.320 0.000 0.000 0.217 86 A C 2.387 180.135 177.584 0.273 0.000 1.181 86 A CA 1.782 54.007 52.037 0.313 0.000 0.623 86 A CB -0.648 18.441 19.000 0.150 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.443 87 A N -0.753 122.158 122.820 0.151 0.000 1.877 87 A HA -0.232 4.088 4.320 0.000 0.000 0.216 87 A C 2.131 179.781 177.584 0.111 0.000 1.186 87 A CA 1.728 53.837 52.037 0.119 0.000 0.620 87 A CB -0.617 18.426 19.000 0.071 0.000 0.822 87 A HN 0.654 nan 8.150 nan 0.000 0.443 88 Q N -1.068 118.784 119.800 0.087 0.000 2.124 88 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 88 Q C 2.164 178.190 176.000 0.044 0.000 0.977 88 Q CA 1.610 57.445 55.803 0.054 0.000 0.850 88 Q CB -0.263 28.497 28.738 0.037 0.000 0.901 88 Q HN 0.731 nan 8.270 nan 0.000 0.429 89 M N 0.299 119.933 119.600 0.058 0.000 2.175 89 M HA -0.161 4.319 4.480 0.000 0.000 0.264 89 M C 1.217 177.526 176.300 0.015 0.000 1.063 89 M CA 1.028 56.297 55.300 -0.052 0.000 1.119 89 M CB -0.051 32.490 32.600 -0.099 0.000 1.377 89 M HN 0.077 nan 8.290 nan 0.000 0.415 90 D N 0.379 120.898 120.400 0.199 0.000 2.097 90 D HA -0.162 4.478 4.640 0.000 0.000 0.197 90 D C 1.874 178.249 176.300 0.126 0.000 0.984 90 D CA 1.240 55.378 54.000 0.230 0.000 0.826 90 D CB -0.289 40.657 40.800 0.244 0.000 0.973 90 D HN 0.359 nan 8.370 nan 0.000 0.460 91 M N 0.472 120.125 119.600 0.088 0.000 2.108 91 M HA -0.180 4.301 4.480 0.000 0.000 0.261 91 M C 1.885 178.220 176.300 0.058 0.000 1.066 91 M CA 1.262 56.596 55.300 0.058 0.000 1.107 91 M CB 0.081 32.703 32.600 0.037 0.000 1.356 91 M HN -0.152 nan 8.290 nan 0.000 0.406 92 V N 0.969 120.911 119.914 0.048 0.000 2.270 92 V HA -0.286 3.834 4.120 0.000 0.000 0.245 92 V C 2.030 178.171 176.094 0.078 0.000 1.043 92 V CA 2.356 64.706 62.300 0.084 0.000 1.014 92 V CB -1.078 30.746 31.823 0.001 0.000 0.645 92 V HN 0.590 nan 8.190 nan 0.000 0.447 93 N N 0.062 118.762 118.700 0.001 0.000 2.223 93 N HA -0.175 4.565 4.740 0.000 0.000 0.185 93 N C 1.407 176.963 175.510 0.076 0.000 1.016 93 N CA 1.403 54.464 53.050 0.019 0.000 0.863 93 N CB -0.140 38.413 38.487 0.109 0.000 0.983 93 N HN 0.440 nan 8.380 nan 0.000 0.429 94 D N -1.124 119.331 120.400 0.091 0.000 2.149 94 D HA -0.006 4.635 4.640 0.000 0.000 0.201 94 D C 1.857 178.210 176.300 0.087 0.000 0.972 94 D CA 1.099 55.148 54.000 0.081 0.000 0.835 94 D CB -0.730 40.113 40.800 0.071 0.000 0.966 94 D HN 0.401 nan 8.370 nan 0.000 0.476 95 G N 0.472 109.344 108.800 0.120 0.000 2.408 95 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 95 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 95 G C 1.812 176.879 174.900 0.278 0.000 1.150 95 G CA 0.579 45.781 45.100 0.169 0.000 0.776 95 G HN 0.217 nan 8.290 nan 0.000 0.542 96 V N 0.822 120.864 119.914 0.214 0.000 2.295 96 V HA -0.148 3.972 4.120 0.000 0.000 0.246 96 V C 2.679 178.801 176.094 0.045 0.000 1.049 96 V CA 2.289 64.613 62.300 0.040 0.000 1.024 96 V CB -0.286 31.475 31.823 -0.104 0.000 0.648 96 V HN 0.467 nan 8.190 nan 0.000 0.447 97 E N 0.611 120.843 120.200 0.054 0.000 2.077 97 E HA -0.235 4.115 4.350 0.000 0.000 0.193 97 E C 1.775 178.414 176.600 0.065 0.000 0.989 97 E CA 1.677 58.109 56.400 0.054 0.000 0.800 97 E CB -0.410 29.320 29.700 0.051 0.000 0.746 97 E HN 0.580 nan 8.360 nan 0.000 0.452 98 D N -0.304 120.134 120.400 0.064 0.000 2.123 98 D HA -0.155 4.485 4.640 0.000 0.000 0.196 98 D C 1.847 178.171 176.300 0.041 0.000 0.992 98 D CA 0.967 54.994 54.000 0.045 0.000 0.833 98 D CB -0.316 40.499 40.800 0.026 0.000 0.954 98 D HN 0.226 nan 8.370 nan 0.000 0.455 99 L N 0.943 122.195 121.223 0.049 0.000 2.056 99 L HA -0.038 4.302 4.340 0.000 0.000 0.207 99 L C 2.231 179.209 176.870 0.180 0.000 1.078 99 L CA 1.490 56.361 54.840 0.053 0.000 0.749 99 L CB -0.482 41.604 42.059 0.045 0.000 0.901 99 L HN -0.134 nan 8.230 nan 0.000 0.433 100 R N -0.685 119.907 120.500 0.153 0.000 2.105 100 R HA -0.147 4.193 4.340 0.000 0.000 0.239 100 R C 2.143 178.589 176.300 0.243 0.000 1.135 100 R CA 1.439 57.657 56.100 0.197 0.000 0.967 100 R CB -0.729 29.632 30.300 0.102 0.000 0.861 100 R HN 0.529 nan 8.270 nan 0.000 0.442 101 G N 0.825 109.724 108.800 0.166 0.000 2.440 101 G HA2 -0.266 3.695 3.960 0.000 0.000 0.218 101 G HA3 -0.266 3.695 3.960 0.000 0.000 0.218 101 G C 1.239 176.242 174.900 0.171 0.000 1.154 101 G CA 0.870 46.055 45.100 0.142 0.000 0.767 101 G HN 0.327 nan 8.290 nan 0.000 0.552 102 K N -0.810 119.706 120.400 0.194 0.000 2.057 102 K HA -0.056 4.264 4.320 0.000 0.000 0.206 102 K C 2.182 178.967 176.600 0.309 0.000 1.050 102 K CA 1.127 57.561 56.287 0.245 0.000 0.935 102 K CB -0.348 32.298 32.500 0.243 0.000 0.715 102 K HN 0.421 nan 8.250 nan 0.000 0.439 103 Y N 1.510 121.951 120.300 0.235 0.000 2.097 103 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 103 Y C 2.001 177.914 175.900 0.022 0.000 1.152 103 Y CA 1.297 59.435 58.100 0.063 0.000 1.136 103 Y CB -0.440 38.123 38.460 0.172 0.000 0.975 103 Y HN -0.248 nan 8.280 nan 0.000 0.498 104 V N 0.066 120.130 119.914 0.251 0.000 2.287 104 V HA -0.368 3.753 4.120 0.000 0.000 0.248 104 V C 2.308 178.508 176.094 0.177 0.000 1.053 104 V CA 2.554 64.999 62.300 0.242 0.000 1.027 104 V CB -1.092 30.901 31.823 0.283 0.000 0.646 104 V HN 0.572 nan 8.190 nan 0.000 0.447 105 T N 0.350 114.972 114.554 0.114 0.000 2.684 105 T HA -0.229 4.121 4.350 0.000 0.000 0.267 105 T C 1.849 176.566 174.700 0.029 0.000 1.036 105 T CA 1.990 64.143 62.100 0.088 0.000 1.148 105 T CB -0.390 68.529 68.868 0.084 0.000 0.863 105 T HN 0.346 nan 8.240 nan 0.000 0.436 106 L N 1.188 122.365 121.223 -0.077 0.000 1.970 106 L HA -0.089 4.252 4.340 0.000 0.000 0.212 106 L C 2.203 178.987 176.870 -0.144 0.000 1.071 106 L CA 1.719 56.457 54.840 -0.170 0.000 0.751 106 L CB -0.754 41.028 42.059 -0.463 0.000 0.889 106 L HN 0.156 nan 8.230 nan 0.000 0.432 107 I N -0.930 119.466 120.570 -0.290 0.000 2.118 107 I HA -0.347 3.823 4.170 0.000 0.000 0.241 107 I C 2.531 178.451 176.117 -0.329 0.000 1.070 107 I CA 1.990 63.079 61.300 -0.352 0.000 1.327 107 I CB -1.236 36.357 38.000 -0.678 0.000 1.034 107 I HN 0.353 nan 8.210 nan 0.000 0.405 108 Y N 0.571 120.805 120.300 -0.109 0.000 2.397 108 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 108 Y C 2.641 178.517 175.900 -0.041 0.000 1.115 108 Y CA 1.422 59.477 58.100 -0.075 0.000 1.208 108 Y CB -0.331 38.091 38.460 -0.064 0.000 1.046 108 Y HN 0.279 nan 8.280 nan 0.000 0.552 109 T N -4.076 110.545 114.554 0.111 0.000 2.985 109 T HA 0.166 4.516 4.350 0.000 0.000 0.254 109 T C 0.639 175.366 174.700 0.045 0.000 1.021 109 T CA 0.369 62.512 62.100 0.073 0.000 0.957 109 T CB 0.033 68.941 68.868 0.066 0.000 1.047 109 T HN 0.088 nan 8.240 nan 0.000 0.511 110 N N -0.030 118.690 118.700 0.034 0.000 2.581 110 N HA 0.173 4.914 4.740 0.000 0.000 0.274 110 N C -0.279 175.228 175.510 -0.004 0.000 1.629 110 N CA -0.535 52.526 53.050 0.019 0.000 0.884 110 N CB -0.206 38.289 38.487 0.013 0.000 1.423 110 N HN 0.229 nan 8.380 nan 0.000 0.507 111 Y N 1.168 121.407 120.300 -0.102 0.000 2.114 111 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 111 Y C 1.698 177.547 175.900 -0.085 0.000 1.143 111 Y CA 2.138 60.159 58.100 -0.133 0.000 1.135 111 Y CB 0.299 38.659 38.460 -0.168 0.000 0.980 111 Y HN 0.202 nan 8.280 nan 0.000 0.499 112 E N 0.129 120.337 120.200 0.012 0.000 2.031 112 E HA -0.190 4.160 4.350 0.000 0.000 0.193 112 E C 1.998 178.546 176.600 -0.087 0.000 0.994 112 E CA 1.951 58.338 56.400 -0.021 0.000 0.800 112 E CB -0.370 29.364 29.700 0.055 0.000 0.752 112 E HN 0.594 nan 8.360 nan 0.000 0.447 113 N N -0.740 117.927 118.700 -0.055 0.000 2.173 113 N HA -0.052 4.688 4.740 0.000 0.000 0.184 113 N C 1.873 177.346 175.510 -0.062 0.000 1.025 113 N CA 0.821 53.844 53.050 -0.045 0.000 0.852 113 N CB -0.113 38.364 38.487 -0.016 0.000 0.998 113 N HN 0.193 nan 8.380 nan 0.000 0.427 114 G N 1.520 110.277 108.800 -0.070 0.000 2.484 114 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 114 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 114 G C 1.384 176.245 174.900 -0.065 0.000 1.130 114 G CA 0.321 45.396 45.100 -0.043 0.000 0.784 114 G HN 0.216 nan 8.290 nan 0.000 0.543 115 K N 0.818 121.089 120.400 -0.215 0.000 2.074 115 K HA -0.185 4.136 4.320 0.000 0.000 0.209 115 K C 2.162 178.736 176.600 -0.044 0.000 1.048 115 K CA 1.609 57.750 56.287 -0.244 0.000 0.926 115 K CB -0.381 31.806 32.500 -0.520 0.000 0.713 115 K HN 0.477 nan 8.250 nan 0.000 0.444 116 N N 0.006 118.681 118.700 -0.042 0.000 2.043 116 N HA -0.186 4.554 4.740 0.000 0.000 0.193 116 N C 1.075 176.611 175.510 0.044 0.000 1.037 116 N CA 1.832 54.884 53.050 0.004 0.000 0.851 116 N CB -0.053 38.429 38.487 -0.008 0.000 1.027 116 N HN 0.162 nan 8.380 nan 0.000 0.422 117 D N -0.731 119.698 120.400 0.049 0.000 2.224 117 D HA -0.113 4.527 4.640 0.000 0.000 0.205 117 D C 1.428 177.783 176.300 0.093 0.000 0.965 117 D CA 0.538 54.572 54.000 0.056 0.000 0.852 117 D CB -0.269 40.559 40.800 0.047 0.000 0.947 117 D HN 0.410 nan 8.370 nan 0.000 0.494 118 Y N 1.120 121.432 120.300 0.021 0.000 2.089 118 Y HA -0.224 4.327 4.550 0.000 0.000 0.282 118 Y C 2.173 178.130 175.900 0.095 0.000 1.139 118 Y CA 1.262 59.403 58.100 0.067 0.000 1.123 118 Y CB -0.385 38.102 38.460 0.045 0.000 0.980 118 Y HN -0.192 nan 8.280 nan 0.000 0.493 119 V N 0.496 120.579 119.914 0.283 0.000 2.469 119 V HA -0.296 3.824 4.120 0.000 0.000 0.251 119 V C 2.258 178.402 176.094 0.084 0.000 1.064 119 V CA 2.204 64.628 62.300 0.207 0.000 1.066 119 V CB -0.636 31.295 31.823 0.179 0.000 0.667 119 V HN 0.231 nan 8.190 nan 0.000 0.461 120 K N 0.563 120.993 120.400 0.050 0.000 2.097 120 K HA -0.017 4.303 4.320 0.000 0.000 0.205 120 K C 1.977 178.561 176.600 -0.026 0.000 1.050 120 K CA 1.451 57.748 56.287 0.016 0.000 0.938 120 K CB -0.505 32.002 32.500 0.012 0.000 0.718 120 K HN 0.468 nan 8.250 nan 0.000 0.442 121 A N -0.292 122.486 122.820 -0.069 0.000 2.178 121 A HA 0.049 4.369 4.320 0.000 0.000 0.211 121 A C 1.784 179.232 177.584 -0.227 0.000 1.157 121 A CA 0.317 52.261 52.037 -0.154 0.000 0.780 121 A CB -0.322 18.590 19.000 -0.147 0.000 0.828 121 A HN 0.257 nan 8.150 nan 0.000 0.476 122 L N 1.070 122.211 121.223 -0.137 0.000 2.079 122 L HA -0.061 4.279 4.340 0.000 0.000 0.210 122 L C -0.545 176.310 176.870 -0.026 0.000 1.081 122 L CA 2.395 57.193 54.840 -0.071 0.000 0.752 122 L CB -0.964 41.114 42.059 0.032 0.000 0.896 122 L HN 0.211 nan 8.230 nan 0.000 0.433 123 P HA -0.156 nan 4.420 nan 0.000 0.216 123 P C 1.610 178.962 177.300 0.086 0.000 1.150 123 P CA 2.029 65.254 63.100 0.208 0.000 0.843 123 P CB -0.373 31.466 31.700 0.233 0.000 0.787 124 G N -1.012 107.732 108.800 -0.094 0.000 2.443 124 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 124 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 124 G C 1.220 175.980 174.900 -0.234 0.000 1.131 124 G CA 0.620 45.609 45.100 -0.186 0.000 0.775 124 G HN 0.401 nan 8.290 nan 0.000 0.547 125 H N -0.718 118.292 119.070 -0.099 0.000 2.512 125 H HA 0.274 4.830 4.556 0.000 0.000 0.279 125 H C 2.336 177.580 175.328 -0.141 0.000 0.999 125 H CA 0.104 56.080 56.048 -0.120 0.000 1.283 125 H CB 0.277 29.975 29.762 -0.107 0.000 1.421 125 H HN 0.234 nan 8.280 nan 0.000 0.554 126 L N 0.213 121.369 121.223 -0.111 0.000 2.307 126 L HA -0.012 4.328 4.340 0.000 0.000 0.211 126 L C 2.351 178.970 176.870 -0.417 0.000 1.099 126 L CA 0.415 55.093 54.840 -0.270 0.000 0.816 126 L CB -0.077 41.571 42.059 -0.684 0.000 0.952 126 L HN 0.141 nan 8.230 nan 0.000 0.455 127 K N 0.916 121.138 120.400 -0.297 0.000 2.074 127 K HA -0.203 4.117 4.320 0.000 0.000 0.209 127 K C -0.512 175.980 176.600 -0.179 0.000 1.048 127 K CA 1.717 57.951 56.287 -0.087 0.000 0.926 127 K CB -0.758 31.780 32.500 0.063 0.000 0.713 127 K HN 0.149 nan 8.250 nan 0.000 0.444 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 0.845 177.868 177.300 -0.462 0.000 1.154 128 P CA 1.452 64.277 63.100 -0.459 0.000 0.865 128 P CB -0.067 31.209 31.700 -0.706 0.000 0.789 129 F N -0.582 119.269 119.950 -0.166 0.000 2.259 129 F HA -0.070 4.458 4.527 0.000 0.000 0.298 129 F C 2.462 178.145 175.800 -0.196 0.000 1.088 129 F CA 1.006 58.885 58.000 -0.202 0.000 1.358 129 F CB -1.275 37.576 39.000 -0.248 0.000 1.040 129 F HN -0.050 nan 8.300 nan 0.000 0.505 130 E N 0.360 120.547 120.200 -0.022 0.000 2.047 130 E HA -0.146 4.204 4.350 0.000 0.000 0.191 130 E C 2.087 178.689 176.600 0.003 0.000 0.987 130 E CA 2.037 58.451 56.400 0.023 0.000 0.799 130 E CB -0.468 29.339 29.700 0.179 0.000 0.752 130 E HN 0.226 nan 8.360 nan 0.000 0.449 131 T N 0.997 115.537 114.554 -0.024 0.000 2.720 131 T HA -0.140 4.210 4.350 0.000 0.000 0.268 131 T C 1.826 176.498 174.700 -0.047 0.000 1.037 131 T CA 1.401 63.480 62.100 -0.036 0.000 1.144 131 T CB -0.272 68.561 68.868 -0.058 0.000 0.864 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.212 121.397 121.223 -0.064 0.000 2.046 132 L HA -0.033 4.307 4.340 0.000 0.000 0.208 132 L C 2.531 179.368 176.870 -0.055 0.000 1.077 132 L CA 1.103 55.911 54.840 -0.053 0.000 0.747 132 L CB -0.589 41.444 42.059 -0.043 0.000 0.896 132 L HN 0.243 nan 8.230 nan 0.000 0.432 133 L N -0.377 120.800 121.223 -0.077 0.000 2.046 133 L HA -0.211 4.129 4.340 0.000 0.000 0.208 133 L C 2.905 179.745 176.870 -0.051 0.000 1.077 133 L CA 1.623 56.407 54.840 -0.094 0.000 0.747 133 L CB -0.538 41.437 42.059 -0.141 0.000 0.896 133 L HN 0.416 nan 8.230 nan 0.000 0.432 134 S N -0.869 114.812 115.700 -0.031 0.000 2.382 134 S HA -0.251 4.220 4.470 0.000 0.000 0.228 134 S C 1.794 176.383 174.600 -0.019 0.000 1.027 134 S CA 0.925 59.114 58.200 -0.018 0.000 0.991 134 S CB -0.420 62.775 63.200 -0.008 0.000 0.823 134 S HN 0.489 nan 8.310 nan 0.000 0.469 135 Q N 1.080 120.867 119.800 -0.022 0.000 2.436 135 Q HA 0.143 4.484 4.340 0.000 0.000 0.209 135 Q C 0.119 176.110 176.000 -0.015 0.000 0.965 135 Q CA 0.519 56.311 55.803 -0.018 0.000 0.910 135 Q CB -0.177 28.549 28.738 -0.020 0.000 0.980 135 Q HN 0.568 nan 8.270 nan 0.000 0.491 136 N N 0.574 119.262 118.700 -0.019 0.000 2.626 136 N HA 0.064 4.804 4.740 0.000 0.000 0.242 136 N C -1.255 174.246 175.510 -0.014 0.000 1.005 136 N CA -0.118 52.926 53.050 -0.011 0.000 0.905 136 N CB 0.414 38.897 38.487 -0.007 0.000 1.128 136 N HN -0.016 nan 8.380 nan 0.000 0.512 137 Q N 2.206 122.001 119.800 -0.009 0.000 2.453 137 Q HA -0.185 4.155 4.340 0.000 0.000 0.294 137 Q C 0.686 176.674 176.000 -0.019 0.000 1.295 137 Q CA 0.839 56.636 55.803 -0.011 0.000 0.853 137 Q CB -1.806 26.926 28.738 -0.010 0.000 1.193 137 Q HN 0.985 nan 8.270 nan 0.000 0.461 138 G N -1.533 107.257 108.800 -0.017 0.000 2.258 138 G HA2 -0.136 3.824 3.960 0.000 0.000 0.274 138 G HA3 -0.136 3.824 3.960 0.000 0.000 0.274 138 G C 0.841 175.728 174.900 -0.022 0.000 1.021 138 G CA 0.932 46.022 45.100 -0.017 0.000 0.798 138 G HN 1.669 nan 8.290 nan 0.000 0.507 139 G N -1.216 107.565 108.800 -0.031 0.000 2.179 139 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 139 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 139 G C 0.993 175.868 174.900 -0.043 0.000 0.977 139 G CA 1.190 46.268 45.100 -0.038 0.000 0.641 139 G HN 0.842 nan 8.290 nan 0.000 0.533 140 K N -0.081 120.285 120.400 -0.056 0.000 2.444 140 K HA 0.507 4.827 4.320 0.000 0.000 0.193 140 K C 1.812 178.316 176.600 -0.160 0.000 1.024 140 K CA 0.818 57.056 56.287 -0.081 0.000 1.077 140 K CB 0.481 32.945 32.500 -0.059 0.000 0.833 140 K HN 0.572 nan 8.250 nan 0.000 0.517 141 A N 0.519 123.222 122.820 -0.195 0.000 2.834 141 A HA 0.592 4.912 4.320 0.000 0.000 0.205 141 A C -0.206 176.984 177.584 -0.657 0.000 1.761 141 A CA -0.247 51.544 52.037 -0.410 0.000 1.709 141 A CB 0.030 18.941 19.000 -0.148 0.000 1.488 141 A HN 0.016 nan 8.150 nan 0.000 0.457 142 F N -2.028 117.955 119.950 0.055 0.000 2.671 142 F HA 0.529 5.056 4.527 0.000 0.000 0.373 142 F C 1.135 176.946 175.800 0.019 0.000 1.122 142 F CA -0.424 57.631 58.000 0.091 0.000 1.082 142 F CB 0.827 39.832 39.000 0.008 0.000 1.399 142 F HN 0.311 nan 8.300 nan 0.000 0.509 143 I N 0.245 120.927 120.570 0.185 0.000 2.353 143 I HA 0.053 4.223 4.170 0.000 0.000 0.248 143 I C -0.046 176.072 176.117 0.001 0.000 1.119 143 I CA 1.226 62.502 61.300 -0.039 0.000 1.417 143 I CB 0.093 38.025 38.000 -0.115 0.000 1.078 143 I HN 0.059 nan 8.210 nan 0.000 0.421 144 V N 1.229 121.166 119.914 0.039 0.000 2.577 144 V HA 0.738 4.858 4.120 0.000 0.000 0.303 144 V C 0.320 176.457 176.094 0.072 0.000 1.042 144 V CA -0.340 61.978 62.300 0.030 0.000 0.872 144 V CB 0.522 32.344 31.823 -0.002 0.000 0.998 144 V HN 0.595 nan 8.190 nan 0.000 0.423 145 G N 4.769 113.614 108.800 0.074 0.000 2.697 145 G HA2 -0.198 3.762 3.960 0.000 0.000 0.240 145 G HA3 -0.198 3.762 3.960 0.000 0.000 0.240 145 G C -0.024 174.974 174.900 0.163 0.000 1.346 145 G CA 0.432 45.586 45.100 0.090 0.000 0.887 145 G HN 0.723 nan 8.290 nan 0.000 0.569 146 D N 0.817 121.308 120.400 0.152 0.000 2.354 146 D HA 0.209 4.850 4.640 0.000 0.000 0.209 146 D C 1.299 177.795 176.300 0.327 0.000 1.015 146 D CA 1.035 55.164 54.000 0.215 0.000 0.867 146 D CB 0.344 41.216 40.800 0.120 0.000 0.933 146 D HN 0.501 nan 8.370 nan 0.000 0.520 147 Q N 0.068 119.936 119.800 0.113 0.000 2.413 147 Q HA 0.401 4.741 4.340 0.000 0.000 0.276 147 Q C -0.553 174.986 176.000 -0.769 0.000 1.099 147 Q CA -0.948 54.706 55.803 -0.248 0.000 0.814 147 Q CB 3.021 31.677 28.738 -0.137 0.000 1.379 147 Q HN 0.111 nan 8.270 nan 0.000 0.436 148 I N 1.676 121.420 120.570 -1.377 0.000 2.752 148 I HA 0.009 4.179 4.170 0.000 0.000 0.287 148 I C -0.185 175.642 176.117 -0.485 0.000 1.188 148 I CA 0.702 61.271 61.300 -1.217 0.000 1.427 148 I CB 0.489 37.867 38.000 -1.036 0.000 1.365 148 I HN 0.736 nan 8.210 nan 0.000 0.585 149 S N 5.246 120.728 115.700 -0.363 0.000 2.667 149 S HA 0.344 4.814 4.470 0.000 0.000 0.292 149 S C 0.574 175.104 174.600 -0.116 0.000 1.126 149 S CA -0.645 57.444 58.200 -0.184 0.000 0.881 149 S CB 1.148 64.192 63.200 -0.260 0.000 1.132 149 S HN 0.674 nan 8.310 nan 0.000 0.492 150 F N 0.443 120.353 119.950 -0.066 0.000 2.192 150 F HA 0.077 4.604 4.527 0.000 0.000 0.301 150 F C 2.178 177.966 175.800 -0.021 0.000 1.079 150 F CA 1.149 59.139 58.000 -0.015 0.000 1.303 150 F CB -1.169 37.694 39.000 -0.227 0.000 1.024 150 F HN 0.655 nan 8.300 nan 0.000 0.494 151 A N 0.663 122.809 122.820 -1.125 0.000 1.969 151 A HA -0.143 4.177 4.320 0.000 0.000 0.218 151 A C 2.027 179.400 177.584 -0.351 0.000 1.169 151 A CA 1.655 53.209 52.037 -0.805 0.000 0.635 151 A CB -0.971 17.518 19.000 -0.853 0.000 0.810 151 A HN 0.507 nan 8.150 nan 0.000 0.445 152 D N -1.024 119.200 120.400 -0.293 0.000 2.117 152 D HA -0.168 4.472 4.640 0.000 0.000 0.197 152 D C 1.653 177.822 176.300 -0.219 0.000 0.987 152 D CA 1.524 55.421 54.000 -0.172 0.000 0.829 152 D CB -0.302 40.356 40.800 -0.238 0.000 0.961 152 D HN 0.624 nan 8.370 nan 0.000 0.460 153 Y N 1.272 121.494 120.300 -0.131 0.000 2.224 153 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 153 Y C 2.250 178.079 175.900 -0.118 0.000 1.146 153 Y CA 0.906 58.929 58.100 -0.128 0.000 1.182 153 Y CB -0.626 37.740 38.460 -0.156 0.000 0.983 153 Y HN 0.018 nan 8.280 nan 0.000 0.524 154 N N -0.114 118.600 118.700 0.023 0.000 2.171 154 N HA -0.171 4.570 4.740 0.000 0.000 0.184 154 N C 1.844 177.298 175.510 -0.093 0.000 1.021 154 N CA 0.635 53.663 53.050 -0.036 0.000 0.854 154 N CB -0.133 38.328 38.487 -0.044 0.000 0.994 154 N HN 0.192 nan 8.380 nan 0.000 0.426 155 L N 1.187 122.325 121.223 -0.141 0.000 2.056 155 L HA -0.065 4.275 4.340 0.000 0.000 0.207 155 L C 2.070 178.883 176.870 -0.094 0.000 1.078 155 L CA 1.166 55.877 54.840 -0.215 0.000 0.749 155 L CB -0.849 41.053 42.059 -0.261 0.000 0.901 155 L HN 0.228 nan 8.230 nan 0.000 0.433 156 L N -0.116 121.098 121.223 -0.015 0.000 1.989 156 L HA -0.251 4.089 4.340 0.000 0.000 0.211 156 L C 2.190 179.055 176.870 -0.009 0.000 1.071 156 L CA 2.388 57.219 54.840 -0.015 0.000 0.749 156 L CB -1.071 40.938 42.059 -0.084 0.000 0.890 156 L HN 0.503 nan 8.230 nan 0.000 0.431 157 D N -1.123 119.276 120.400 -0.003 0.000 2.104 157 D HA -0.260 4.380 4.640 0.000 0.000 0.194 157 D C 2.173 178.464 176.300 -0.016 0.000 0.994 157 D CA 1.584 55.591 54.000 0.013 0.000 0.830 157 D CB -0.183 40.626 40.800 0.015 0.000 0.959 157 D HN 0.314 nan 8.370 nan 0.000 0.452 158 L N -0.018 121.174 121.223 -0.051 0.000 2.046 158 L HA -0.077 4.263 4.340 0.000 0.000 0.208 158 L C 2.094 178.993 176.870 0.049 0.000 1.077 158 L CA 1.492 56.304 54.840 -0.046 0.000 0.747 158 L CB -0.345 41.632 42.059 -0.136 0.000 0.896 158 L HN 0.201 nan 8.230 nan 0.000 0.432 159 L N -1.611 119.606 121.223 -0.009 0.000 2.109 159 L HA -0.173 4.167 4.340 0.000 0.000 0.207 159 L C 2.434 179.357 176.870 0.087 0.000 1.086 159 L CA 0.822 55.684 54.840 0.038 0.000 0.760 159 L CB -0.531 41.535 42.059 0.011 0.000 0.910 159 L HN 0.264 nan 8.230 nan 0.000 0.437 160 L N 0.327 121.584 121.223 0.057 0.000 2.046 160 L HA -0.215 4.125 4.340 0.000 0.000 0.208 160 L C 2.547 179.450 176.870 0.055 0.000 1.077 160 L CA 1.515 56.392 54.840 0.062 0.000 0.747 160 L CB -0.502 41.595 42.059 0.063 0.000 0.896 160 L HN 0.374 nan 8.230 nan 0.000 0.432 161 I N -3.959 116.614 120.570 0.006 0.000 2.617 161 I HA -0.174 3.996 4.170 0.000 0.000 0.256 161 I C 2.175 178.230 176.117 -0.103 0.000 1.167 161 I CA 1.158 62.412 61.300 -0.077 0.000 1.469 161 I CB -0.573 37.269 38.000 -0.263 0.000 1.098 161 I HN 0.149 nan 8.210 nan 0.000 0.436 162 H N 1.249 120.320 119.070 0.003 0.000 2.428 162 H HA -0.008 4.548 4.556 0.001 0.000 0.296 162 H C 2.230 177.631 175.328 0.122 0.000 1.062 162 H CA 1.554 57.667 56.048 0.109 0.000 1.350 162 H CB -0.026 29.799 29.762 0.105 0.000 1.403 162 H HN 0.451 nan 8.280 nan 0.000 0.533 163 Q N -0.186 119.719 119.800 0.175 0.000 2.167 163 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 163 Q C 2.242 178.305 176.000 0.104 0.000 0.970 163 Q CA 1.231 57.114 55.803 0.134 0.000 0.855 163 Q CB 0.168 28.970 28.738 0.107 0.000 0.911 163 Q HN 0.327 nan 8.270 nan 0.000 0.438 164 V N 0.940 120.903 119.914 0.083 0.000 2.358 164 V HA -0.235 3.885 4.120 0.000 0.000 0.246 164 V C 2.132 178.279 176.094 0.087 0.000 1.047 164 V CA 1.289 63.632 62.300 0.071 0.000 1.035 164 V CB -0.403 31.453 31.823 0.055 0.000 0.658 164 V HN 0.289 nan 8.190 nan 0.000 0.452 165 L N 0.270 121.554 121.223 0.102 0.000 2.056 165 L HA 0.153 4.493 4.340 0.000 0.000 0.207 165 L C 1.155 178.103 176.870 0.131 0.000 1.078 165 L CA 2.026 56.940 54.840 0.124 0.000 0.749 165 L CB -0.250 41.882 42.059 0.123 0.000 0.901 165 L HN 0.258 nan 8.230 nan 0.000 0.433 166 A N -1.722 121.188 122.820 0.150 0.000 2.855 166 A HA 0.548 4.869 4.320 0.000 0.000 0.313 166 A C -2.005 175.660 177.584 0.135 0.000 1.173 166 A CA -0.800 51.326 52.037 0.148 0.000 0.753 166 A CB 0.263 19.381 19.000 0.197 0.000 1.200 166 A HN 0.106 nan 8.150 nan 0.000 0.442 167 P HA -0.115 nan 4.420 nan 0.000 0.218 167 P C 1.378 178.734 177.300 0.093 0.000 1.146 167 P CA 2.017 65.171 63.100 0.091 0.000 0.813 167 P CB 0.398 32.140 31.700 0.070 0.000 0.778 168 G N -0.952 107.905 108.800 0.094 0.000 3.371 168 G HA2 -0.023 3.937 3.960 0.000 0.000 0.248 168 G HA3 -0.023 3.937 3.960 0.000 0.000 0.248 168 G C 1.232 176.207 174.900 0.124 0.000 1.161 168 G CA 0.136 45.291 45.100 0.091 0.000 0.796 168 G HN 0.378 nan 8.290 nan 0.000 0.539 169 C N -1.057 118.338 119.300 0.159 0.000 2.419 169 C HA 0.197 4.658 4.460 0.000 0.000 0.283 169 C C 2.095 177.259 174.990 0.290 0.000 1.373 169 C CA 0.077 59.222 59.018 0.211 0.000 1.781 169 C CB -0.954 26.920 27.740 0.224 0.000 1.886 169 C HN 0.299 nan 8.230 nan 0.000 0.520 170 L N 0.793 122.165 121.223 0.249 0.000 2.607 170 L HA 0.151 4.491 4.340 0.000 0.000 0.228 170 L C 1.542 178.555 176.870 0.238 0.000 1.123 170 L CA 0.231 55.269 54.840 0.330 0.000 0.890 170 L CB -0.493 41.695 42.059 0.215 0.000 1.103 170 L HN 0.194 nan 8.230 nan 0.000 0.468 171 D N 0.869 121.348 120.400 0.131 0.000 2.218 171 D HA -0.156 4.485 4.640 0.000 0.000 0.204 171 D C 1.210 177.485 176.300 -0.042 0.000 0.976 171 D CA 1.279 55.305 54.000 0.043 0.000 0.853 171 D CB -0.066 40.748 40.800 0.024 0.000 0.939 171 D HN 0.400 nan 8.370 nan 0.000 0.481 172 N N -1.056 117.550 118.700 -0.157 0.000 2.268 172 N HA 0.086 4.826 4.740 0.000 0.000 0.204 172 N C -0.647 174.447 175.510 -0.693 0.000 1.124 172 N CA -0.177 52.625 53.050 -0.414 0.000 0.838 172 N CB 0.391 38.553 38.487 -0.542 0.000 0.994 172 N HN -0.032 nan 8.380 nan 0.000 0.489 173 F N -0.307 119.652 119.950 0.015 0.000 2.564 173 F HA 0.372 4.899 4.527 0.000 0.000 0.361 173 F C -1.961 173.849 175.800 0.016 0.000 1.161 173 F CA -2.233 55.776 58.000 0.014 0.000 1.198 173 F CB 1.776 40.791 39.000 0.024 0.000 1.424 173 F HN -0.125 nan 8.300 nan 0.000 0.517 174 P HA -0.136 nan 4.420 nan 0.000 0.216 174 P C 1.768 179.120 177.300 0.088 0.000 1.153 174 P CA 1.465 64.608 63.100 0.071 0.000 0.848 174 P CB 0.362 32.078 31.700 0.027 0.000 0.787 175 L N -1.793 119.486 121.223 0.093 0.000 2.109 175 L HA -0.101 4.239 4.340 0.000 0.000 0.207 175 L C 2.442 179.366 176.870 0.089 0.000 1.086 175 L CA 1.079 55.959 54.840 0.067 0.000 0.760 175 L CB -0.940 41.139 42.059 0.033 0.000 0.910 175 L HN -0.061 nan 8.230 nan 0.000 0.437 176 L N -0.934 120.355 121.223 0.110 0.000 2.093 176 L HA -0.154 4.186 4.340 0.000 0.000 0.208 176 L C 2.720 179.692 176.870 0.170 0.000 1.085 176 L CA 0.833 55.739 54.840 0.111 0.000 0.755 176 L CB -0.406 41.691 42.059 0.063 0.000 0.904 176 L HN 0.201 nan 8.230 nan 0.000 0.435 177 S N 0.130 115.921 115.700 0.152 0.000 2.348 177 S HA -0.191 4.279 4.470 0.000 0.000 0.221 177 S C 2.192 176.849 174.600 0.095 0.000 1.033 177 S CA 1.351 59.622 58.200 0.119 0.000 1.010 177 S CB -0.339 62.919 63.200 0.098 0.000 0.891 177 S HN 0.507 nan 8.310 nan 0.000 0.442 178 A N 0.375 123.249 122.820 0.089 0.000 1.930 178 A HA -0.093 4.227 4.320 0.000 0.000 0.217 178 A C 1.954 179.579 177.584 0.068 0.000 1.175 178 A CA 1.505 53.577 52.037 0.058 0.000 0.627 178 A CB -0.889 18.137 19.000 0.043 0.000 0.815 178 A HN 0.608 nan 8.150 nan 0.000 0.443 179 Y N 0.561 120.835 120.300 -0.043 0.000 2.145 179 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 179 Y C 2.276 178.141 175.900 -0.058 0.000 1.145 179 Y CA 2.039 60.096 58.100 -0.073 0.000 1.148 179 Y CB -0.392 38.026 38.460 -0.070 0.000 0.981 179 Y HN 0.053 nan 8.280 nan 0.000 0.507 180 V N 0.725 120.642 119.914 0.005 0.000 2.343 180 V HA -0.348 3.772 4.120 0.000 0.000 0.247 180 V C 2.707 178.744 176.094 -0.096 0.000 1.051 180 V CA 1.912 64.165 62.300 -0.079 0.000 1.036 180 V CB -1.605 30.242 31.823 0.040 0.000 0.654 180 V HN 0.601 nan 8.190 nan 0.000 0.451 181 A N -0.178 122.617 122.820 -0.042 0.000 1.902 181 A HA -0.260 4.060 4.320 0.000 0.000 0.217 181 A C 2.398 179.941 177.584 -0.068 0.000 1.181 181 A CA 2.132 54.147 52.037 -0.037 0.000 0.623 181 A CB -0.546 18.448 19.000 -0.010 0.000 0.818 181 A HN 0.497 nan 8.150 nan 0.000 0.443 182 R N -0.996 119.444 120.500 -0.101 0.000 2.062 182 R HA -0.084 4.256 4.340 0.000 0.000 0.231 182 R C 1.899 178.109 176.300 -0.150 0.000 1.136 182 R CA 1.590 57.617 56.100 -0.121 0.000 0.948 182 R CB -0.379 29.834 30.300 -0.145 0.000 0.845 182 R HN 0.387 nan 8.270 nan 0.000 0.430 183 L N 0.415 121.486 121.223 -0.254 0.000 2.093 183 L HA -0.057 4.283 4.340 0.000 0.000 0.208 183 L C 2.320 179.110 176.870 -0.133 0.000 1.085 183 L CA 1.512 56.210 54.840 -0.237 0.000 0.755 183 L CB -0.390 41.400 42.059 -0.450 0.000 0.904 183 L HN 0.112 nan 8.230 nan 0.000 0.435 184 S N -0.572 115.060 115.700 -0.113 0.000 2.442 184 S HA -0.125 4.345 4.470 0.000 0.000 0.236 184 S C 2.005 176.590 174.600 -0.025 0.000 1.007 184 S CA 0.974 59.144 58.200 -0.050 0.000 0.965 184 S CB -0.317 62.861 63.200 -0.036 0.000 0.773 184 S HN 0.491 nan 8.310 nan 0.000 0.504 185 A N 1.135 123.934 122.820 -0.034 0.000 2.169 185 A HA 0.150 4.471 4.320 0.000 0.000 0.212 185 A C 0.938 178.521 177.584 -0.002 0.000 1.153 185 A CA -0.073 51.955 52.037 -0.015 0.000 0.756 185 A CB -0.100 18.887 19.000 -0.020 0.000 0.813 185 A HN 0.339 nan 8.150 nan 0.000 0.471 186 R N 0.487 120.986 120.500 -0.001 0.000 2.502 186 R HA 0.079 4.419 4.340 0.000 0.000 0.292 186 R C -1.755 174.567 176.300 0.036 0.000 0.998 186 R CA -1.012 55.101 56.100 0.021 0.000 1.056 186 R CB 0.106 30.424 30.300 0.029 0.000 0.939 186 R HN 0.154 nan 8.270 nan 0.000 0.411 187 P HA -0.249 nan 4.420 nan 0.000 0.217 187 P C 0.392 177.727 177.300 0.058 0.000 1.158 187 P CA 1.621 64.746 63.100 0.041 0.000 0.887 187 P CB 0.226 31.949 31.700 0.037 0.000 0.792 188 K N -1.524 118.917 120.400 0.069 0.000 2.296 188 K HA 0.054 4.374 4.320 0.000 0.000 0.200 188 K C 2.045 178.720 176.600 0.126 0.000 1.048 188 K CA 0.617 56.960 56.287 0.093 0.000 0.966 188 K CB -0.261 32.289 32.500 0.083 0.000 0.754 188 K HN 0.169 nan 8.250 nan 0.000 0.466 189 I N 1.035 121.671 120.570 0.110 0.000 2.235 189 I HA -0.236 3.935 4.170 0.000 0.000 0.241 189 I C 2.432 178.621 176.117 0.121 0.000 1.085 189 I CA 0.976 62.356 61.300 0.134 0.000 1.378 189 I CB -0.109 37.945 38.000 0.089 0.000 1.076 189 I HN 0.075 nan 8.210 nan 0.000 0.415 190 K N 1.528 121.967 120.400 0.066 0.000 2.113 190 K HA -0.253 4.068 4.320 0.000 0.000 0.208 190 K C 2.088 178.711 176.600 0.039 0.000 1.047 190 K CA 1.800 58.109 56.287 0.038 0.000 0.928 190 K CB -0.120 32.395 32.500 0.026 0.000 0.716 190 K HN 0.323 nan 8.250 nan 0.000 0.446 191 A N 0.564 123.424 122.820 0.068 0.000 1.898 191 A HA -0.131 4.189 4.320 0.000 0.000 0.216 191 A C 1.990 179.623 177.584 0.082 0.000 1.181 191 A CA 1.268 53.345 52.037 0.067 0.000 0.620 191 A CB -0.784 18.265 19.000 0.082 0.000 0.819 191 A HN 0.534 nan 8.150 nan 0.000 0.442 192 F N 0.720 120.673 119.950 0.005 0.000 2.134 192 F HA -0.096 4.431 4.527 0.001 0.000 0.299 192 F C 1.791 177.542 175.800 -0.081 0.000 1.097 192 F CA 1.571 59.574 58.000 0.005 0.000 1.264 192 F CB -0.259 38.756 39.000 0.026 0.000 1.001 192 F HN 0.118 nan 8.300 nan 0.000 0.479 193 L N -0.570 120.495 121.223 -0.263 0.000 2.362 193 L HA -0.135 4.205 4.340 0.000 0.000 0.219 193 L C 1.823 178.584 176.870 -0.181 0.000 1.134 193 L CA 1.086 55.642 54.840 -0.473 0.000 0.807 193 L CB -0.621 41.310 42.059 -0.213 0.000 0.927 193 L HN 0.098 nan 8.230 nan 0.000 0.447 194 S N -1.048 114.591 115.700 -0.102 0.000 2.540 194 S HA 0.037 4.508 4.470 0.000 0.000 0.218 194 S C 0.874 175.447 174.600 -0.045 0.000 0.977 194 S CA -0.200 57.980 58.200 -0.034 0.000 0.918 194 S CB 0.128 63.320 63.200 -0.014 0.000 0.806 194 S HN 0.471 nan 8.310 nan 0.000 0.496 195 S N 2.861 118.498 115.700 -0.105 0.000 2.564 195 S HA 0.183 4.654 4.470 0.000 0.000 0.278 195 S C -1.360 173.203 174.600 -0.063 0.000 1.333 195 S CA -0.997 57.151 58.200 -0.085 0.000 1.048 195 S CB 0.832 63.958 63.200 -0.123 0.000 0.900 195 S HN 0.054 nan 8.310 nan 0.000 0.505 196 P HA -0.176 nan 4.420 nan 0.000 0.216 196 P C 1.029 178.309 177.300 -0.033 0.000 1.150 196 P CA 1.370 64.451 63.100 -0.032 0.000 0.837 196 P CB 0.078 31.765 31.700 -0.022 0.000 0.786 197 E N -1.070 119.116 120.200 -0.024 0.000 2.085 197 E HA -0.238 4.112 4.350 0.000 0.000 0.194 197 E C 2.266 178.864 176.600 -0.003 0.000 0.994 197 E CA 1.201 57.606 56.400 0.009 0.000 0.801 197 E CB -0.619 29.114 29.700 0.055 0.000 0.743 197 E HN 0.428 nan 8.360 nan 0.000 0.453 198 H N 0.253 119.204 119.070 -0.198 0.000 2.326 198 H HA -0.051 4.505 4.556 0.000 0.000 0.301 198 H C 1.960 177.208 175.328 -0.134 0.000 1.081 198 H CA 1.522 57.413 56.048 -0.261 0.000 1.334 198 H CB -0.133 29.203 29.762 -0.711 0.000 1.385 198 H HN -0.063 nan 8.280 nan 0.000 0.504 199 V N 0.890 120.697 119.914 -0.179 0.000 2.427 199 V HA -0.232 3.889 4.120 0.000 0.000 0.248 199 V C 1.647 177.652 176.094 -0.149 0.000 1.051 199 V CA 2.216 64.415 62.300 -0.168 0.000 1.048 199 V CB -0.524 31.272 31.823 -0.044 0.000 0.666 199 V HN 0.565 nan 8.190 nan 0.000 0.456 200 N N -0.664 117.976 118.700 -0.100 0.000 2.457 200 N HA -0.038 4.702 4.740 0.000 0.000 0.180 200 N C 1.067 176.536 175.510 -0.067 0.000 1.050 200 N CA -0.095 52.916 53.050 -0.066 0.000 0.906 200 N CB 0.103 38.568 38.487 -0.035 0.000 0.968 200 N HN 0.318 nan 8.380 nan 0.000 0.445 201 R N 2.330 122.774 120.500 -0.092 0.000 2.298 201 R HA 0.156 4.496 4.340 0.000 0.000 0.310 201 R C -2.363 173.891 176.300 -0.077 0.000 1.068 201 R CA -1.680 54.386 56.100 -0.056 0.000 0.957 201 R CB 0.648 30.932 30.300 -0.026 0.000 1.003 201 R HN -0.024 nan 8.270 nan 0.000 0.454 202 P HA -0.065 nan 4.420 nan 0.000 0.269 202 P C 0.420 177.709 177.300 -0.019 0.000 1.215 202 P CA 0.262 63.334 63.100 -0.046 0.000 0.780 202 P CB 0.742 32.414 31.700 -0.045 0.000 0.898 203 I N 1.083 121.643 120.570 -0.017 0.000 2.233 203 I HA -0.189 3.981 4.170 0.000 0.000 0.243 203 I C 1.013 177.175 176.117 0.075 0.000 1.093 203 I CA 1.524 62.844 61.300 0.035 0.000 1.380 203 I CB -0.344 37.680 38.000 0.039 0.000 1.067 203 I HN 0.441 nan 8.210 nan 0.000 0.413 204 N N -0.822 117.888 118.700 0.016 0.000 2.545 204 N HA 0.358 5.098 4.740 0.000 0.000 0.289 204 N C 0.643 176.138 175.510 -0.024 0.000 1.279 204 N CA -0.130 52.931 53.050 0.018 0.000 0.824 204 N CB 1.216 39.599 38.487 -0.173 0.000 1.395 204 N HN -0.042 nan 8.380 nan 0.000 0.526 205 G N -0.783 108.044 108.800 0.045 0.000 2.683 205 G HA2 -0.139 3.822 3.960 0.000 0.000 0.213 205 G HA3 -0.139 3.822 3.960 0.000 0.000 0.213 205 G C 0.443 175.308 174.900 -0.057 0.000 1.142 205 G CA 0.235 45.336 45.100 0.002 0.000 0.793 205 G HN 0.796 nan 8.290 nan 0.000 0.534 206 N N -1.333 117.272 118.700 -0.159 0.000 2.235 206 N HA 0.315 5.055 4.740 0.000 0.000 0.209 206 N C 1.490 176.870 175.510 -0.216 0.000 1.122 206 N CA 0.474 53.416 53.050 -0.181 0.000 0.845 206 N CB 0.458 38.799 38.487 -0.244 0.000 1.004 206 N HN 0.183 nan 8.380 nan 0.000 0.499 207 G N 0.944 109.619 108.800 -0.209 0.000 2.320 207 G HA2 -0.326 3.634 3.960 0.000 0.000 0.242 207 G HA3 -0.326 3.634 3.960 0.000 0.000 0.242 207 G C -0.056 174.674 174.900 -0.283 0.000 1.033 207 G CA 0.095 45.075 45.100 -0.201 0.000 0.620 207 G HN 0.392 nan 8.290 nan 0.000 0.517 208 K N 1.359 121.501 120.400 -0.430 0.000 2.237 208 K HA 0.563 4.884 4.320 0.000 0.000 0.270 208 K C 0.653 176.974 176.600 -0.466 0.000 1.015 208 K CA 0.455 56.361 56.287 -0.636 0.000 0.949 208 K CB 0.657 32.527 32.500 -1.051 0.000 0.976 208 K HN 0.766 nan 8.250 nan 0.000 0.472 209 Q N 0.000 119.571 119.800 -0.381 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 209 Q CB 0.000 28.702 28.738 -0.061 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481