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 3pcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.286 121.857 120.570 0.003 0.000 2.428 2 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 2 I C 0.215 176.334 176.117 0.003 0.000 1.019 2 I CA -0.091 61.210 61.300 0.003 0.000 1.351 2 I CB 0.669 38.671 38.000 0.003 0.000 1.412 2 I HN 0.293 nan 8.210 nan 0.000 0.513 3 E N 5.538 125.740 120.200 0.002 0.000 2.234 3 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 3 E C -0.715 175.886 176.600 0.002 0.000 0.877 3 E CA -0.844 55.558 56.400 0.002 0.000 0.758 3 E CB 2.790 32.491 29.700 0.002 0.000 1.170 3 E HN 0.179 nan 8.360 nan 0.000 0.415 4 L N 1.209 122.434 121.223 0.003 0.000 2.770 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.229 4 L C 0.447 177.318 176.870 0.002 0.000 1.173 4 L CA -0.704 54.137 54.840 0.003 0.000 0.871 4 L CB 0.026 42.087 42.059 0.004 0.000 1.682 4 L HN 0.461 nan 8.230 nan 0.000 0.523 5 L N 1.392 122.616 121.223 0.002 0.000 2.426 5 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 5 L C -1.875 174.997 176.870 0.003 0.000 1.169 5 L CA -1.625 53.216 54.840 0.002 0.000 0.836 5 L CB -0.058 42.002 42.059 0.002 0.000 1.112 5 L HN 0.458 nan 8.230 nan 0.000 0.465 6 P HA 0.123 nan 4.420 nan 0.000 0.275 6 P C -0.639 176.664 177.300 0.004 0.000 1.228 6 P CA -0.536 62.565 63.100 0.003 0.000 0.786 6 P CB 0.628 32.329 31.700 0.002 0.000 0.927 7 E N 0.936 121.140 120.200 0.006 0.000 2.383 7 E HA 0.083 4.433 4.350 -0.000 0.000 0.264 7 E C -0.463 176.143 176.600 0.010 0.000 1.050 7 E CA -0.266 56.140 56.400 0.010 0.000 0.896 7 E CB 0.407 30.115 29.700 0.013 0.000 0.982 7 E HN 0.342 nan 8.360 nan 0.000 0.424 8 T N 5.701 120.263 114.554 0.012 0.000 2.902 8 T HA 0.115 4.464 4.350 -0.000 0.000 0.301 8 T C -2.198 172.513 174.700 0.018 0.000 1.012 8 T CA -0.880 61.227 62.100 0.012 0.000 1.151 8 T CB 0.464 69.339 68.868 0.011 0.000 0.946 8 T HN 0.387 nan 8.240 nan 0.000 0.542 9 P HA 0.214 nan 4.420 nan 0.000 0.271 9 P C -0.227 177.089 177.300 0.026 0.000 1.216 9 P CA -0.354 62.756 63.100 0.015 0.000 0.776 9 P CB 0.565 32.270 31.700 0.008 0.000 0.881 10 S N 2.288 118.009 115.700 0.035 0.000 2.603 10 S HA 0.237 4.707 4.470 -0.000 0.000 0.268 10 S C -0.516 174.109 174.600 0.042 0.000 1.317 10 S CA -0.346 57.890 58.200 0.060 0.000 1.012 10 S CB 0.006 63.251 63.200 0.075 0.000 0.926 10 S HN 0.316 nan 8.310 nan 0.000 0.539 11 Q N 1.138 120.971 119.800 0.055 0.000 2.416 11 Q HA 0.269 4.609 4.340 -0.000 0.000 0.281 11 Q C -0.442 175.592 176.000 0.057 0.000 1.067 11 Q CA -0.645 55.181 55.803 0.037 0.000 0.809 11 Q CB 1.563 30.313 28.738 0.021 0.000 1.418 11 Q HN 0.791 nan 8.270 nan 0.000 0.411 12 T N 0.027 114.603 114.554 0.036 0.000 2.906 12 T HA 0.133 4.483 4.350 -0.000 0.000 0.320 12 T C 1.215 175.944 174.700 0.047 0.000 1.088 12 T CA 0.840 62.967 62.100 0.045 0.000 1.120 12 T CB 0.517 69.390 68.868 0.008 0.000 1.000 12 T HN 0.645 nan 8.240 nan 0.000 0.550 13 A N 3.068 125.933 122.820 0.075 0.000 2.014 13 A HA 0.466 4.786 4.320 -0.000 0.000 0.218 13 A C 1.445 179.002 177.584 -0.045 0.000 1.163 13 A CA 1.117 53.165 52.037 0.018 0.000 0.652 13 A CB -1.369 17.657 19.000 0.043 0.000 0.808 13 A HN 2.012 nan 8.150 nan 0.000 0.449 14 G N -1.606 107.164 108.800 -0.051 0.000 2.746 14 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.685 14 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.685 14 G C -1.331 173.449 174.900 -0.200 0.000 1.350 14 G CA -0.195 44.838 45.100 -0.111 0.000 0.837 14 G HN 0.186 nan 8.290 nan 0.000 0.564 15 P HA -0.043 nan 4.420 nan 0.000 0.223 15 P C 0.705 177.671 177.300 -0.558 0.000 1.151 15 P CA 1.475 64.263 63.100 -0.519 0.000 0.787 15 P CB -0.008 31.222 31.700 -0.784 0.000 0.788 16 Y N -1.190 119.057 120.300 -0.087 0.000 2.532 16 Y HA 0.138 4.687 4.550 -0.001 0.000 0.283 16 Y C 2.279 178.096 175.900 -0.138 0.000 1.181 16 Y CA -0.887 57.164 58.100 -0.080 0.000 1.256 16 Y CB -1.183 37.244 38.460 -0.055 0.000 1.112 16 Y HN -0.229 nan 8.280 nan 0.000 0.521 17 V N 0.250 120.060 119.914 -0.173 0.000 2.439 17 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 17 V C 1.844 177.746 176.094 -0.320 0.000 1.074 17 V CA 2.427 64.542 62.300 -0.308 0.000 1.076 17 V CB -0.264 31.315 31.823 -0.407 0.000 0.664 17 V HN 0.577 nan 8.190 nan 0.000 0.461 18 H N 0.233 119.311 119.070 0.014 0.000 2.387 18 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 18 H C 2.270 177.592 175.328 -0.010 0.000 1.090 18 H CA 2.061 58.129 56.048 0.033 0.000 1.332 18 H CB -0.365 29.515 29.762 0.196 0.000 1.386 18 H HN 0.656 nan 8.280 nan 0.000 0.516 19 I N -0.873 119.769 120.570 0.120 0.000 2.335 19 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 19 I C 2.274 178.379 176.117 -0.020 0.000 1.129 19 I CA 1.965 63.293 61.300 0.046 0.000 1.402 19 I CB -0.314 37.705 38.000 0.032 0.000 1.069 19 I HN 0.216 nan 8.210 nan 0.000 0.424 20 G N 1.224 109.985 108.800 -0.066 0.000 2.510 20 G HA2 0.184 4.144 3.960 -0.000 0.000 0.212 20 G HA3 0.184 4.144 3.960 -0.000 0.000 0.212 20 G C 1.508 176.326 174.900 -0.136 0.000 1.151 20 G CA 0.217 45.255 45.100 -0.103 0.000 0.817 20 G HN 0.406 nan 8.290 nan 0.000 0.534 21 L N -0.216 120.876 121.223 -0.219 0.000 2.766 21 L HA 0.498 4.838 4.340 -0.000 0.000 0.242 21 L C 0.903 177.761 176.870 -0.021 0.000 1.136 21 L CA 0.211 54.906 54.840 -0.242 0.000 0.933 21 L CB 0.865 42.459 42.059 -0.774 0.000 1.241 21 L HN 0.220 nan 8.230 nan 0.000 0.522 22 A N -0.220 122.603 122.820 0.006 0.000 3.474 22 A HA 0.385 4.705 4.320 -0.000 0.000 0.251 22 A C 0.501 177.991 177.584 -0.157 0.000 1.062 22 A CA -0.346 51.669 52.037 -0.036 0.000 0.945 22 A CB 0.073 19.264 19.000 0.318 0.000 1.296 22 A HN 0.052 nan 8.150 nan 0.000 0.592 23 L N 0.376 121.493 121.223 -0.177 0.000 1.997 23 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 23 L C 2.427 179.189 176.870 -0.181 0.000 1.074 23 L CA 2.638 57.395 54.840 -0.137 0.000 0.763 23 L CB -0.550 41.444 42.059 -0.108 0.000 0.890 23 L HN 0.796 nan 8.230 nan 0.000 0.434 24 E N -0.745 119.265 120.200 -0.317 0.000 2.049 24 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 24 E C 2.224 178.673 176.600 -0.252 0.000 1.007 24 E CA 1.294 57.515 56.400 -0.298 0.000 0.809 24 E CB -0.145 29.287 29.700 -0.446 0.000 0.749 24 E HN 0.486 nan 8.360 nan 0.000 0.450 25 A N 0.888 123.502 122.820 -0.343 0.000 1.940 25 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 25 A C 2.292 179.723 177.584 -0.255 0.000 1.176 25 A CA 1.799 53.631 52.037 -0.342 0.000 0.631 25 A CB -0.621 18.130 19.000 -0.415 0.000 0.814 25 A HN 0.389 nan 8.150 nan 0.000 0.446 26 A N -1.607 121.186 122.820 -0.046 0.000 2.168 26 A HA 0.368 4.688 4.320 -0.000 0.000 0.215 26 A C 1.811 179.474 177.584 0.132 0.000 1.152 26 A CA 1.314 53.463 52.037 0.187 0.000 0.716 26 A CB -1.047 18.056 19.000 0.172 0.000 0.794 26 A HN 2.009 nan 8.150 nan 0.000 0.465 27 G N -0.533 108.280 108.800 0.021 0.000 2.256 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.272 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.272 27 G C -0.452 174.452 174.900 0.007 0.000 1.076 27 G CA 0.213 45.321 45.100 0.014 0.000 0.882 27 G HN 0.503 nan 8.290 nan 0.000 0.497 28 N N 0.155 118.845 118.700 -0.016 0.000 2.328 28 N HA 0.659 5.399 4.740 -0.000 0.000 0.299 28 N C -2.483 173.003 175.510 -0.040 0.000 1.179 28 N CA -1.686 51.352 53.050 -0.021 0.000 0.793 28 N CB 1.893 40.371 38.487 -0.015 0.000 1.366 28 N HN 0.077 nan 8.380 nan 0.000 0.493 29 P HA 0.058 nan 4.420 nan 0.000 0.267 29 P C -0.129 177.145 177.300 -0.044 0.000 1.205 29 P CA -0.001 63.078 63.100 -0.035 0.000 0.765 29 P CB 0.057 31.743 31.700 -0.025 0.000 0.828 30 T N 1.390 115.913 114.554 -0.051 0.000 2.881 30 T HA 0.510 4.860 4.350 -0.000 0.000 0.278 30 T C 0.523 175.205 174.700 -0.031 0.000 0.982 30 T CA -0.839 61.228 62.100 -0.055 0.000 0.989 30 T CB 1.212 70.034 68.868 -0.077 0.000 1.058 30 T HN 0.276 nan 8.240 nan 0.000 0.529 31 R N 0.145 120.632 120.500 -0.022 0.000 2.549 31 R HA 0.350 4.690 4.340 -0.000 0.000 0.259 31 R C 0.908 177.212 176.300 0.006 0.000 1.095 31 R CA -0.872 55.224 56.100 -0.006 0.000 1.148 31 R CB 0.272 30.572 30.300 -0.001 0.000 1.181 31 R HN 0.620 nan 8.270 nan 0.000 0.571 32 D N 0.932 121.341 120.400 0.014 0.000 2.104 32 D HA -0.133 4.506 4.640 -0.000 0.000 0.194 32 D C -0.025 176.299 176.300 0.040 0.000 0.994 32 D CA 1.702 55.716 54.000 0.023 0.000 0.830 32 D CB 0.253 41.067 40.800 0.022 0.000 0.959 32 D HN 0.362 nan 8.370 nan 0.000 0.452 33 Q N 0.648 120.479 119.800 0.052 0.000 2.333 33 Q HA 0.344 4.683 4.340 -0.000 0.000 0.268 33 Q C -0.605 175.452 176.000 0.095 0.000 1.007 33 Q CA -0.513 55.342 55.803 0.086 0.000 0.810 33 Q CB 2.389 31.189 28.738 0.103 0.000 1.264 33 Q HN -0.005 nan 8.270 nan 0.000 0.452 34 E N 2.280 122.555 120.200 0.126 0.000 2.312 34 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 34 E C -0.610 176.139 176.600 0.249 0.000 0.894 34 E CA -0.835 55.648 56.400 0.138 0.000 0.773 34 E CB 2.347 32.092 29.700 0.074 0.000 1.241 34 E HN 0.530 nan 8.360 nan 0.000 0.432 35 I N 1.974 122.698 120.570 0.258 0.000 2.297 35 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 35 I C 0.220 176.638 176.117 0.502 0.000 1.033 35 I CA -0.340 61.150 61.300 0.318 0.000 1.253 35 I CB 0.726 38.827 38.000 0.167 0.000 1.396 35 I HN 0.241 nan 8.210 nan 0.000 0.476 36 W N 5.816 127.210 121.300 0.156 0.000 3.686 36 W HA 0.199 4.859 4.660 -0.001 0.000 0.353 36 W C 0.476 177.049 176.519 0.090 0.000 1.210 36 W CA -0.571 56.843 57.345 0.114 0.000 0.925 36 W CB 1.360 30.886 29.460 0.111 0.000 1.801 36 W HN 0.520 nan 8.180 nan 0.000 0.624 37 N N 1.694 120.005 118.700 -0.648 0.000 2.313 37 N HA 0.025 4.764 4.740 -0.000 0.000 0.207 37 N C -0.355 175.125 175.510 -0.050 0.000 1.141 37 N CA 0.117 52.877 53.050 -0.483 0.000 0.830 37 N CB -0.094 37.941 38.487 -0.754 0.000 1.008 37 N HN 0.194 nan 8.380 nan 0.000 0.481 38 R N 0.386 120.920 120.500 0.056 0.000 2.396 38 R HA 0.323 4.663 4.340 -0.000 0.000 0.292 38 R C 0.251 176.588 176.300 0.061 0.000 1.240 38 R CA -0.401 55.772 56.100 0.121 0.000 1.270 38 R CB 0.261 30.631 30.300 0.117 0.000 1.108 38 R HN -0.005 nan 8.270 nan 0.000 0.573 39 L N 1.425 122.658 121.223 0.016 0.000 2.131 39 L HA 0.222 4.562 4.340 -0.000 0.000 0.206 39 L C 0.821 177.608 176.870 -0.138 0.000 1.087 39 L CA 1.214 55.975 54.840 -0.131 0.000 0.767 39 L CB -0.081 41.864 42.059 -0.189 0.000 0.917 39 L HN 0.481 nan 8.230 nan 0.000 0.441 40 A N -0.753 122.112 122.820 0.075 0.000 2.342 40 A HA 0.544 4.863 4.320 -0.000 0.000 0.323 40 A C -0.219 177.463 177.584 0.163 0.000 1.125 40 A CA -0.653 51.493 52.037 0.181 0.000 0.785 40 A CB 0.728 19.835 19.000 0.178 0.000 1.221 40 A HN 0.025 nan 8.150 nan 0.000 0.463 41 K N 2.255 122.756 120.400 0.167 0.000 2.118 41 K HA 0.299 4.619 4.320 -0.000 0.000 0.264 41 K C -1.824 174.922 176.600 0.244 0.000 1.000 41 K CA -1.750 54.626 56.287 0.149 0.000 0.929 41 K CB 0.961 33.521 32.500 0.099 0.000 1.021 41 K HN 0.302 nan 8.250 nan 0.000 0.463 42 P HA -0.241 nan 4.420 nan 0.000 0.217 42 P C 0.438 177.748 177.300 0.017 0.000 1.148 42 P CA 1.434 64.565 63.100 0.053 0.000 0.834 42 P CB 0.090 31.785 31.700 -0.009 0.000 0.783 43 D N -1.379 119.068 120.400 0.079 0.000 2.328 43 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 43 D C 0.257 176.631 176.300 0.122 0.000 1.066 43 D CA -0.175 53.862 54.000 0.062 0.000 0.861 43 D CB -0.071 40.753 40.800 0.040 0.000 0.912 43 D HN 0.006 nan 8.370 nan 0.000 0.521 44 A N 2.098 125.065 122.820 0.244 0.000 2.363 44 A HA 0.432 4.752 4.320 -0.000 0.000 0.270 44 A C -2.273 175.440 177.584 0.215 0.000 1.121 44 A CA -1.238 50.916 52.037 0.196 0.000 0.800 44 A CB 0.332 19.437 19.000 0.174 0.000 1.052 44 A HN 0.107 nan 8.150 nan 0.000 0.493 45 P HA 0.452 nan 4.420 nan 0.000 0.271 45 P C 0.485 177.731 177.300 -0.090 0.000 1.216 45 P CA 1.129 64.228 63.100 -0.001 0.000 0.776 45 P CB 0.863 32.529 31.700 -0.056 0.000 0.881 46 G N 1.164 109.934 108.800 -0.051 0.000 2.384 46 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.668 46 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.668 46 G C -1.386 173.516 174.900 0.003 0.000 1.280 46 G CA -0.801 44.232 45.100 -0.111 0.000 0.992 46 G HN 0.648 nan 8.290 nan 0.000 0.512 47 E N 0.389 120.558 120.200 -0.052 0.000 2.105 47 E HA 0.284 4.634 4.350 -0.000 0.000 0.285 47 E C -0.054 176.562 176.600 0.028 0.000 1.055 47 E CA -0.526 55.887 56.400 0.023 0.000 0.843 47 E CB 0.063 29.751 29.700 -0.021 0.000 1.067 47 E HN 0.488 nan 8.360 nan 0.000 0.398 48 H N 5.764 124.834 119.070 0.000 0.000 2.899 48 H HA 0.188 4.744 4.556 -0.000 0.000 0.303 48 H C 0.331 175.700 175.328 0.068 0.000 1.042 48 H CA 0.090 56.163 56.048 0.043 0.000 1.479 48 H CB 0.273 30.065 29.762 0.050 0.000 1.493 48 H HN 0.465 nan 8.280 nan 0.000 0.534 49 I N 0.788 121.457 120.570 0.165 0.000 3.042 49 I HA 0.438 4.608 4.170 -0.000 0.000 0.310 49 I C -1.326 174.896 176.117 0.176 0.000 1.117 49 I CA -1.469 59.943 61.300 0.188 0.000 1.003 49 I CB 2.324 40.500 38.000 0.293 0.000 1.228 49 I HN 0.241 nan 8.210 nan 0.000 0.443 50 L N 4.145 125.458 121.223 0.149 0.000 2.341 50 L HA 0.669 5.008 4.340 -0.000 0.000 0.278 50 L C -1.513 175.417 176.870 0.101 0.000 1.005 50 L CA -0.278 54.596 54.840 0.056 0.000 0.818 50 L CB 1.552 43.624 42.059 0.022 0.000 1.259 50 L HN 0.616 nan 8.230 nan 0.000 0.418 51 L N 6.401 127.662 121.223 0.065 0.000 2.334 51 L HA 0.679 5.019 4.340 -0.000 0.000 0.276 51 L C -0.800 175.986 176.870 -0.139 0.000 1.014 51 L CA -0.882 54.026 54.840 0.113 0.000 0.815 51 L CB 1.790 44.020 42.059 0.286 0.000 1.268 51 L HN 0.602 nan 8.230 nan 0.000 0.428 52 L N 0.493 121.496 121.223 -0.367 0.000 2.465 52 L HA 1.049 5.389 4.340 -0.000 0.000 0.257 52 L C -0.770 175.495 176.870 -1.009 0.000 0.988 52 L CA -0.260 54.108 54.840 -0.788 0.000 0.827 52 L CB 1.535 43.347 42.059 -0.410 0.000 1.397 52 L HN 0.678 nan 8.230 nan 0.000 0.410 53 G N 1.010 108.965 108.800 -1.407 0.000 2.451 53 G HA2 0.490 4.449 3.960 -0.000 0.000 0.292 53 G HA3 0.490 4.449 3.960 -0.000 0.000 0.292 53 G C -2.147 172.379 174.900 -0.623 0.000 1.427 53 G CA -0.589 44.010 45.100 -0.835 0.000 0.792 53 G HN 0.755 nan 8.290 nan 0.000 0.498 54 Q N -1.094 118.606 119.800 -0.167 0.000 2.387 54 Q HA 0.688 5.028 4.340 -0.000 0.000 0.273 54 Q C -1.006 174.983 176.000 -0.019 0.000 1.089 54 Q CA -0.985 54.757 55.803 -0.102 0.000 0.824 54 Q CB 3.262 31.873 28.738 -0.211 0.000 1.367 54 Q HN 0.401 nan 8.270 nan 0.000 0.443 55 V N 1.922 121.771 119.914 -0.109 0.000 2.495 55 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 55 V C -1.294 174.639 176.094 -0.269 0.000 1.031 55 V CA -0.736 61.546 62.300 -0.031 0.000 0.871 55 V CB 0.754 32.638 31.823 0.102 0.000 0.988 55 V HN 0.622 nan 8.190 nan 0.000 0.432 56 Y N 2.275 122.617 120.300 0.070 0.000 2.429 56 Y HA 0.548 5.098 4.550 -0.001 0.000 0.342 56 Y C 0.313 176.240 175.900 0.044 0.000 1.004 56 Y CA -1.097 57.033 58.100 0.049 0.000 1.075 56 Y CB 1.571 40.038 38.460 0.011 0.000 1.214 56 Y HN 0.825 nan 8.280 nan 0.000 0.455 57 D N -0.003 120.509 120.400 0.187 0.000 2.451 57 D HA 0.189 4.829 4.640 -0.000 0.000 0.259 57 D C 1.369 177.718 176.300 0.083 0.000 1.201 57 D CA -0.516 53.553 54.000 0.115 0.000 1.028 57 D CB 0.563 41.425 40.800 0.103 0.000 1.095 57 D HN 0.666 nan 8.370 nan 0.000 0.539 58 G N -0.962 107.865 108.800 0.045 0.000 2.586 58 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 58 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 58 G C 0.911 175.791 174.900 -0.033 0.000 1.128 58 G CA 0.133 45.241 45.100 0.013 0.000 0.774 58 G HN 0.452 nan 8.290 nan 0.000 0.543 59 N N 0.052 118.708 118.700 -0.072 0.000 2.254 59 N HA 0.115 4.855 4.740 -0.000 0.000 0.190 59 N C 1.618 176.870 175.510 -0.431 0.000 1.107 59 N CA 0.840 53.761 53.050 -0.215 0.000 0.869 59 N CB 0.656 39.052 38.487 -0.152 0.000 0.983 59 N HN 0.356 nan 8.380 nan 0.000 0.487 60 G N 0.593 109.242 108.800 -0.252 0.000 2.141 60 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.231 60 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.231 60 G C -0.436 174.473 174.900 0.015 0.000 0.984 60 G CA -0.202 44.810 45.100 -0.146 0.000 0.660 60 G HN 0.517 nan 8.290 nan 0.000 0.525 61 H N -0.520 118.680 119.070 0.216 0.000 2.467 61 H HA 0.600 5.155 4.556 -0.000 0.000 0.331 61 H C 0.989 176.383 175.328 0.111 0.000 1.120 61 H CA -0.989 55.159 56.048 0.166 0.000 1.270 61 H CB 1.210 31.025 29.762 0.088 0.000 1.466 61 H HN 0.163 nan 8.280 nan 0.000 0.504 62 L N 2.675 123.981 121.223 0.138 0.000 2.485 62 L HA 0.019 4.359 4.340 -0.000 0.000 0.275 62 L C -0.289 176.585 176.870 0.007 0.000 1.207 62 L CA -0.223 54.560 54.840 -0.095 0.000 0.855 62 L CB 0.482 42.493 42.059 -0.079 0.000 1.114 62 L HN 0.400 nan 8.230 nan 0.000 0.485 63 V N 4.966 124.866 119.914 -0.023 0.000 2.304 63 V HA 0.217 4.337 4.120 -0.000 0.000 0.269 63 V C 0.798 176.948 176.094 0.094 0.000 1.036 63 V CA -0.348 61.983 62.300 0.052 0.000 0.840 63 V CB 0.874 32.729 31.823 0.055 0.000 1.036 63 V HN 0.704 nan 8.190 nan 0.000 0.466 64 R N 2.168 122.747 120.500 0.132 0.000 2.388 64 R HA 0.140 4.479 4.340 -0.000 0.000 0.247 64 R C 0.071 176.593 176.300 0.371 0.000 0.931 64 R CA 0.177 56.408 56.100 0.218 0.000 1.082 64 R CB 0.118 30.547 30.300 0.215 0.000 1.135 64 R HN 0.840 nan 8.270 nan 0.000 0.525 65 D N -1.041 119.546 120.400 0.311 0.000 2.620 65 D HA -0.019 4.621 4.640 -0.000 0.000 0.260 65 D C -0.078 176.416 176.300 0.323 0.000 1.367 65 D CA -0.427 53.818 54.000 0.408 0.000 0.805 65 D CB -0.006 40.913 40.800 0.198 0.000 1.096 65 D HN -0.029 nan 8.370 nan 0.000 0.488 66 S N -0.204 115.682 115.700 0.310 0.000 2.592 66 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 66 S C -0.359 174.482 174.600 0.401 0.000 1.326 66 S CA -0.823 57.539 58.200 0.271 0.000 1.024 66 S CB 0.982 64.289 63.200 0.179 0.000 0.921 66 S HN 0.231 nan 8.310 nan 0.000 0.527 67 F N 1.774 121.830 119.950 0.176 0.000 2.529 67 F HA 0.725 5.252 4.527 -0.001 0.000 0.320 67 F C -1.895 173.995 175.800 0.150 0.000 1.118 67 F CA -1.284 56.823 58.000 0.178 0.000 0.915 67 F CB 1.124 40.196 39.000 0.120 0.000 1.161 67 F HN 0.531 nan 8.300 nan 0.000 0.445 68 L N 4.996 125.814 121.223 -0.675 0.000 2.381 68 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 68 L C -0.921 175.455 176.870 -0.824 0.000 0.997 68 L CA -0.566 53.901 54.840 -0.623 0.000 0.818 68 L CB 2.197 43.884 42.059 -0.620 0.000 1.310 68 L HN 0.548 nan 8.230 nan 0.000 0.416 69 E N 1.693 121.604 120.200 -0.482 0.000 2.210 69 E HA 0.680 5.030 4.350 -0.000 0.000 0.266 69 E C -1.241 175.213 176.600 -0.245 0.000 0.883 69 E CA -0.848 55.307 56.400 -0.408 0.000 0.761 69 E CB 3.050 32.673 29.700 -0.128 0.000 1.156 69 E HN 0.426 nan 8.360 nan 0.000 0.412 70 V N 0.186 119.895 119.914 -0.341 0.000 2.680 70 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 70 V C -1.162 175.017 176.094 0.142 0.000 1.052 70 V CA -0.757 61.480 62.300 -0.105 0.000 0.908 70 V CB 1.946 33.669 31.823 -0.168 0.000 1.001 70 V HN 0.828 nan 8.190 nan 0.000 0.431 71 W N 6.167 127.511 121.300 0.073 0.000 2.900 71 W HA 0.708 5.368 4.660 0.000 0.000 0.336 71 W C -1.315 175.358 176.519 0.256 0.000 1.064 71 W CA -0.515 56.971 57.345 0.234 0.000 1.237 71 W CB 2.114 31.734 29.460 0.267 0.000 1.391 71 W HN 1.032 nan 8.180 nan 0.000 0.468 72 Q N 3.741 123.513 119.800 -0.046 0.000 2.482 72 Q HA 0.741 5.081 4.340 -0.000 0.000 0.286 72 Q C -1.630 174.006 176.000 -0.607 0.000 1.007 72 Q CA -0.943 54.735 55.803 -0.209 0.000 0.801 72 Q CB 1.857 30.543 28.738 -0.087 0.000 1.455 72 Q HN 0.399 nan 8.270 nan 0.000 0.398 73 A N 1.234 123.470 122.820 -0.974 0.000 2.287 73 A HA 0.498 4.818 4.320 -0.000 0.000 0.273 73 A C -0.330 176.927 177.584 -0.544 0.000 1.091 73 A CA 0.056 51.455 52.037 -1.063 0.000 0.817 73 A CB 0.150 18.514 19.000 -1.060 0.000 1.069 73 A HN 0.881 nan 8.150 nan 0.000 0.492 74 D N 0.027 120.105 120.400 -0.538 0.000 2.398 74 D HA 0.378 5.017 4.640 -0.000 0.000 0.264 74 D C 1.121 177.056 176.300 -0.609 0.000 1.263 74 D CA 0.203 53.684 54.000 -0.865 0.000 1.037 74 D CB 0.220 40.576 40.800 -0.740 0.000 1.101 74 D HN 0.449 nan 8.370 nan 0.000 0.551 75 A N -0.368 122.106 122.820 -0.577 0.000 2.019 75 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 75 A C 1.706 179.119 177.584 -0.285 0.000 1.164 75 A CA 1.126 52.933 52.037 -0.383 0.000 0.644 75 A CB -0.751 18.055 19.000 -0.325 0.000 0.805 75 A HN 0.532 nan 8.150 nan 0.000 0.449 76 N N -0.721 117.819 118.700 -0.268 0.000 2.467 76 N HA 0.098 4.838 4.740 -0.000 0.000 0.184 76 N C 1.076 176.466 175.510 -0.200 0.000 1.106 76 N CA 1.072 54.005 53.050 -0.194 0.000 0.892 76 N CB 0.144 38.540 38.487 -0.152 0.000 0.969 76 N HN 0.649 nan 8.380 nan 0.000 0.454 77 G N 0.926 109.562 108.800 -0.274 0.000 2.171 77 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.238 77 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.238 77 G C -0.255 174.470 174.900 -0.292 0.000 1.039 77 G CA -0.120 44.805 45.100 -0.291 0.000 0.759 77 G HN 0.404 nan 8.290 nan 0.000 0.501 78 E N -0.518 119.497 120.200 -0.309 0.000 2.171 78 E HA 0.578 4.928 4.350 -0.000 0.000 0.271 78 E C -0.649 175.772 176.600 -0.298 0.000 0.916 78 E CA -1.056 55.214 56.400 -0.218 0.000 0.774 78 E CB 0.893 30.524 29.700 -0.115 0.000 1.128 78 E HN 0.215 nan 8.360 nan 0.000 0.403 79 Y N 2.598 122.828 120.300 -0.115 0.000 2.404 79 Y HA 0.092 4.642 4.550 -0.000 0.000 0.344 79 Y C 0.124 176.003 175.900 -0.035 0.000 0.995 79 Y CA -0.346 57.639 58.100 -0.191 0.000 1.201 79 Y CB 0.929 39.274 38.460 -0.191 0.000 1.151 79 Y HN 0.264 nan 8.280 nan 0.000 0.517 80 Q N 4.078 123.946 119.800 0.114 0.000 2.503 80 Q HA 0.074 4.414 4.340 -0.000 0.000 0.227 80 Q C 0.299 176.486 176.000 0.311 0.000 1.109 80 Q CA -0.243 55.673 55.803 0.188 0.000 0.922 80 Q CB 0.734 29.585 28.738 0.189 0.000 1.249 80 Q HN 0.804 nan 8.270 nan 0.000 0.530 81 D N 0.417 121.043 120.400 0.377 0.000 2.277 81 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 81 D C 0.333 176.802 176.300 0.281 0.000 0.962 81 D CA 0.163 54.431 54.000 0.448 0.000 0.865 81 D CB 0.179 41.214 40.800 0.392 0.000 0.939 81 D HN 0.282 nan 8.370 nan 0.000 0.510 82 A N 0.661 123.602 122.820 0.202 0.000 2.797 82 A HA 0.159 4.479 4.320 -0.000 0.000 0.296 82 A C -0.724 176.947 177.584 0.145 0.000 1.580 82 A CA -0.517 51.609 52.037 0.148 0.000 1.277 82 A CB -1.377 17.682 19.000 0.099 0.000 1.101 82 A HN 0.273 nan 8.150 nan 0.000 0.562 83 Y N 3.269 123.620 120.300 0.084 0.000 2.569 83 Y HA 0.241 4.791 4.550 -0.000 0.000 0.332 83 Y C 0.271 176.209 175.900 0.062 0.000 1.120 83 Y CA 0.977 59.126 58.100 0.081 0.000 1.416 83 Y CB 0.233 38.737 38.460 0.073 0.000 1.210 83 Y HN 0.702 nan 8.280 nan 0.000 0.528 84 N N 5.535 123.985 118.700 -0.416 0.000 2.452 84 N HA 0.114 4.854 4.740 -0.000 0.000 0.277 84 N C -0.202 175.115 175.510 -0.321 0.000 1.078 84 N CA -0.504 52.419 53.050 -0.211 0.000 0.947 84 N CB 1.179 39.624 38.487 -0.070 0.000 1.655 84 N HN 0.790 nan 8.380 nan 0.000 0.490 85 L N 1.780 122.909 121.223 -0.156 0.000 2.353 85 L HA -0.039 4.301 4.340 -0.000 0.000 0.220 85 L C 1.612 178.449 176.870 -0.056 0.000 1.133 85 L CA 1.037 55.827 54.840 -0.083 0.000 0.798 85 L CB 0.009 42.090 42.059 0.036 0.000 0.922 85 L HN 0.606 nan 8.230 nan 0.000 0.445 86 E N -0.237 119.933 120.200 -0.049 0.000 2.158 86 E HA -0.054 4.295 4.350 -0.000 0.000 0.191 86 E C 0.396 176.979 176.600 -0.028 0.000 0.982 86 E CA -0.080 56.306 56.400 -0.023 0.000 0.823 86 E CB 0.159 29.855 29.700 -0.008 0.000 0.766 86 E HN 0.422 nan 8.360 nan 0.000 0.468 87 N N 0.432 119.096 118.700 -0.061 0.000 2.353 87 N HA -0.067 4.672 4.740 -0.000 0.000 0.248 87 N C 0.376 175.878 175.510 -0.014 0.000 1.240 87 N CA 0.403 53.428 53.050 -0.043 0.000 0.862 87 N CB 0.836 39.267 38.487 -0.093 0.000 1.086 87 N HN 0.089 nan 8.380 nan 0.000 0.453 88 A N 1.504 124.349 122.820 0.041 0.000 2.014 88 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 88 A C 0.298 177.972 177.584 0.150 0.000 1.163 88 A CA 0.881 52.969 52.037 0.084 0.000 0.652 88 A CB -0.165 18.891 19.000 0.094 0.000 0.808 88 A HN 0.575 nan 8.150 nan 0.000 0.449 89 F N 0.187 120.114 119.950 -0.038 0.000 2.573 89 F HA 0.478 5.004 4.527 -0.000 0.000 0.316 89 F C -1.453 174.317 175.800 -0.050 0.000 1.148 89 F CA -1.296 56.675 58.000 -0.050 0.000 0.940 89 F CB 1.366 40.323 39.000 -0.072 0.000 1.214 89 F HN -0.047 nan 8.300 nan 0.000 0.448 90 N N 3.609 121.743 118.700 -0.943 0.000 2.362 90 N HA 0.197 4.937 4.740 -0.000 0.000 0.298 90 N C 0.033 174.962 175.510 -0.969 0.000 1.048 90 N CA -0.358 52.307 53.050 -0.641 0.000 0.858 90 N CB 2.169 40.426 38.487 -0.383 0.000 1.218 90 N HN 0.589 nan 8.380 nan 0.000 0.488 91 S N 0.766 116.256 115.700 -0.351 0.000 2.481 91 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 91 S C 0.237 174.976 174.600 0.231 0.000 0.996 91 S CA 0.585 58.694 58.200 -0.153 0.000 0.942 91 S CB -0.071 62.971 63.200 -0.263 0.000 0.768 91 S HN 0.525 nan 8.310 nan 0.000 0.520 92 F N 0.486 120.612 119.950 0.293 0.000 2.492 92 F HA 0.689 5.215 4.527 -0.000 0.000 0.327 92 F C 0.275 176.204 175.800 0.216 0.000 1.079 92 F CA -0.315 57.917 58.000 0.386 0.000 0.967 92 F CB 1.440 40.701 39.000 0.435 0.000 1.169 92 F HN 0.012 nan 8.300 nan 0.000 0.472 93 G N 3.805 112.216 108.800 -0.649 0.000 2.649 93 G HA2 0.658 4.617 3.960 -0.000 0.000 0.290 93 G HA3 0.658 4.617 3.960 -0.000 0.000 0.290 93 G C -2.008 172.410 174.900 -0.802 0.000 1.426 93 G CA -1.130 43.662 45.100 -0.513 0.000 0.794 93 G HN 0.678 nan 8.290 nan 0.000 0.483 94 R N -0.701 119.497 120.500 -0.503 0.000 2.698 94 R HA 0.788 5.128 4.340 -0.000 0.000 0.275 94 R C -1.293 174.528 176.300 -0.799 0.000 1.001 94 R CA -0.748 55.056 56.100 -0.493 0.000 0.896 94 R CB 2.382 32.679 30.300 -0.003 0.000 1.218 94 R HN 0.633 nan 8.270 nan 0.000 0.462 95 T N -0.248 113.859 114.554 -0.745 0.000 2.787 95 T HA 0.838 5.188 4.350 -0.000 0.000 0.297 95 T C -1.802 172.785 174.700 -0.189 0.000 1.221 95 T CA -0.349 61.292 62.100 -0.765 0.000 1.006 95 T CB 1.995 70.581 68.868 -0.469 0.000 1.328 95 T HN 0.748 nan 8.240 nan 0.000 0.509 96 A N 0.958 123.836 122.820 0.097 0.000 2.612 96 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 96 A C -0.343 177.405 177.584 0.274 0.000 1.075 96 A CA -0.454 51.773 52.037 0.317 0.000 0.680 96 A CB 1.098 20.436 19.000 0.563 0.000 1.279 96 A HN 1.094 nan 8.150 nan 0.000 0.411 97 T N -0.122 114.598 114.554 0.277 0.000 2.845 97 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 97 T C 0.487 175.232 174.700 0.075 0.000 0.980 97 T CA 0.267 62.498 62.100 0.219 0.000 1.071 97 T CB 0.571 69.585 68.868 0.243 0.000 0.941 97 T HN 1.541 nan 8.240 nan 0.000 0.487 98 T N 1.453 116.021 114.554 0.022 0.000 2.934 98 T HA 0.084 4.434 4.350 -0.000 0.000 0.306 98 T C 0.678 175.409 174.700 0.051 0.000 1.042 98 T CA -0.542 61.515 62.100 -0.072 0.000 1.145 98 T CB -0.179 68.680 68.868 -0.015 0.000 0.982 98 T HN 0.433 nan 8.240 nan 0.000 0.544 99 F N 1.508 121.490 119.950 0.053 0.000 2.365 99 F HA 0.026 4.552 4.527 -0.000 0.000 0.300 99 F C 1.991 177.817 175.800 0.044 0.000 1.090 99 F CA 0.332 58.367 58.000 0.058 0.000 1.408 99 F CB -0.753 38.283 39.000 0.060 0.000 1.060 99 F HN 0.709 nan 8.300 nan 0.000 0.534 100 D N 0.363 120.865 120.400 0.170 0.000 2.267 100 D HA 0.041 4.681 4.640 -0.000 0.000 0.258 100 D C 2.189 178.532 176.300 0.072 0.000 1.207 100 D CA 0.817 54.880 54.000 0.105 0.000 0.954 100 D CB -0.997 39.846 40.800 0.072 0.000 0.975 100 D HN 0.090 nan 8.370 nan 0.000 0.371 101 A N 0.031 122.879 122.820 0.046 0.000 2.019 101 A HA 0.243 4.563 4.320 -0.000 0.000 0.219 101 A C 1.937 179.533 177.584 0.021 0.000 1.164 101 A CA 2.119 54.172 52.037 0.027 0.000 0.644 101 A CB -1.182 17.827 19.000 0.014 0.000 0.805 101 A HN 0.967 nan 8.150 nan 0.000 0.449 102 G N -0.838 107.984 108.800 0.037 0.000 2.225 102 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 102 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 102 G C -0.169 174.742 174.900 0.017 0.000 1.060 102 G CA 0.582 45.707 45.100 0.043 0.000 0.833 102 G HN 0.821 nan 8.290 nan 0.000 0.498 103 E N -0.096 120.111 120.200 0.011 0.000 2.248 103 E HA 0.620 4.970 4.350 -0.000 0.000 0.267 103 E C 0.572 177.178 176.600 0.011 0.000 0.877 103 E CA -1.426 54.938 56.400 -0.060 0.000 0.759 103 E CB 1.286 30.915 29.700 -0.119 0.000 1.182 103 E HN 0.423 nan 8.360 nan 0.000 0.418 104 W N 2.600 123.896 121.300 -0.007 0.000 2.578 104 W HA 0.686 5.346 4.660 -0.000 0.000 0.353 104 W C -0.908 175.582 176.519 -0.047 0.000 1.088 104 W CA -0.883 56.447 57.345 -0.026 0.000 1.235 104 W CB 0.742 30.180 29.460 -0.038 0.000 1.362 104 W HN 0.543 nan 8.180 nan 0.000 0.592 105 T N -0.207 114.492 114.554 0.241 0.000 2.903 105 T HA 0.708 5.058 4.350 -0.000 0.000 0.299 105 T C -1.747 172.997 174.700 0.073 0.000 1.093 105 T CA -0.785 61.344 62.100 0.049 0.000 1.002 105 T CB 2.298 71.107 68.868 -0.099 0.000 1.127 105 T HN 0.498 nan 8.240 nan 0.000 0.488 106 L N 1.744 122.936 121.223 -0.051 0.000 2.455 106 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 106 L C -1.255 175.453 176.870 -0.270 0.000 0.968 106 L CA -0.501 54.286 54.840 -0.088 0.000 0.827 106 L CB 2.117 44.238 42.059 0.104 0.000 1.317 106 L HN 0.845 nan 8.230 nan 0.000 0.407 107 H N 2.962 122.066 119.070 0.057 0.000 2.638 107 H HA 0.585 5.141 4.556 -0.000 0.000 0.317 107 H C -0.623 174.749 175.328 0.074 0.000 1.006 107 H CA -0.284 55.812 56.048 0.081 0.000 1.222 107 H CB 1.949 31.760 29.762 0.081 0.000 1.419 107 H HN 0.609 nan 8.280 nan 0.000 0.489 108 T N 1.542 116.192 114.554 0.161 0.000 2.612 108 T HA 0.444 4.794 4.350 -0.000 0.000 0.296 108 T C -0.988 173.721 174.700 0.015 0.000 1.148 108 T CA -0.407 61.771 62.100 0.130 0.000 1.077 108 T CB 1.136 70.090 68.868 0.143 0.000 1.591 108 T HN 0.368 nan 8.240 nan 0.000 0.479 109 V N 0.405 120.304 119.914 -0.024 0.000 2.919 109 V HA 0.780 4.900 4.120 -0.000 0.000 0.316 109 V C -0.363 175.627 176.094 -0.174 0.000 1.077 109 V CA -1.061 61.116 62.300 -0.204 0.000 0.977 109 V CB 1.488 33.062 31.823 -0.415 0.000 1.039 109 V HN 0.927 nan 8.190 nan 0.000 0.441 110 K N 4.415 124.674 120.400 -0.235 0.000 2.383 110 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 110 K C -2.294 174.095 176.600 -0.351 0.000 1.051 110 K CA -1.472 54.599 56.287 -0.361 0.000 0.974 110 K CB 0.712 32.935 32.500 -0.462 0.000 0.968 110 K HN 0.723 nan 8.250 nan 0.000 0.475 111 P HA 0.084 nan 4.420 nan 0.000 0.274 111 P C -0.214 176.889 177.300 -0.328 0.000 1.231 111 P CA -0.369 62.523 63.100 -0.347 0.000 0.790 111 P CB 1.091 32.598 31.700 -0.322 0.000 0.951 112 G N 1.020 109.622 108.800 -0.329 0.000 2.547 112 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 112 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 112 G C -0.429 174.339 174.900 -0.220 0.000 1.211 112 G CA -0.629 44.320 45.100 -0.251 0.000 0.950 112 G HN 0.364 nan 8.290 nan 0.000 0.504 113 V N 0.047 119.876 119.914 -0.141 0.000 2.637 113 V HA 0.350 4.470 4.120 -0.000 0.000 0.296 113 V C 0.680 176.729 176.094 -0.074 0.000 1.046 113 V CA -0.082 62.171 62.300 -0.078 0.000 1.066 113 V CB 0.935 32.736 31.823 -0.038 0.000 0.968 113 V HN 0.753 nan 8.190 nan 0.000 0.483 114 V N 3.120 123.022 119.914 -0.021 0.000 2.823 114 V HA 0.719 4.838 4.120 -0.000 0.000 0.312 114 V C -0.465 175.665 176.094 0.060 0.000 1.072 114 V CA -1.026 61.285 62.300 0.019 0.000 0.937 114 V CB 2.320 34.175 31.823 0.054 0.000 1.013 114 V HN 0.739 nan 8.190 nan 0.000 0.430 115 N N 3.389 122.118 118.700 0.048 0.000 2.508 115 N HA 0.391 5.131 4.740 -0.000 0.000 0.285 115 N C -0.204 175.332 175.510 0.043 0.000 1.144 115 N CA -0.340 52.733 53.050 0.039 0.000 0.978 115 N CB 1.225 39.727 38.487 0.024 0.000 1.180 115 N HN 1.041 nan 8.380 nan 0.000 0.484 116 N N -0.280 118.436 118.700 0.026 0.000 2.366 116 N HA 0.188 4.927 4.740 -0.000 0.000 0.277 116 N C 0.776 176.289 175.510 0.005 0.000 1.275 116 N CA -0.292 52.763 53.050 0.007 0.000 0.964 116 N CB -0.135 38.345 38.487 -0.012 0.000 1.167 116 N HN 0.418 nan 8.380 nan 0.000 0.568 117 A N -0.706 122.111 122.820 -0.005 0.000 1.978 117 A HA 0.030 4.349 4.320 -0.000 0.000 0.220 117 A C 1.915 179.500 177.584 0.001 0.000 1.170 117 A CA 2.026 54.062 52.037 -0.002 0.000 0.636 117 A CB -1.330 17.665 19.000 -0.008 0.000 0.810 117 A HN 0.889 nan 8.150 nan 0.000 0.448 118 A N -1.819 121.001 122.820 -0.000 0.000 2.278 118 A HA 0.434 4.753 4.320 -0.000 0.000 0.212 118 A C 1.668 179.254 177.584 0.004 0.000 1.213 118 A CA 1.057 53.095 52.037 0.001 0.000 0.840 118 A CB -1.019 17.981 19.000 -0.000 0.000 0.866 118 A HN 1.874 nan 8.150 nan 0.000 0.489 119 G N -1.447 107.357 108.800 0.006 0.000 2.143 119 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 119 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 119 G C 0.105 175.010 174.900 0.009 0.000 0.981 119 G CA 0.175 45.280 45.100 0.008 0.000 0.665 119 G HN 0.908 nan 8.290 nan 0.000 0.528 120 V N 2.047 121.966 119.914 0.009 0.000 2.439 120 V HA 0.516 4.636 4.120 -0.000 0.000 0.282 120 V C -1.360 174.745 176.094 0.019 0.000 1.039 120 V CA -1.799 60.507 62.300 0.010 0.000 0.913 120 V CB 1.555 33.382 31.823 0.006 0.000 0.983 120 V HN 0.211 nan 8.190 nan 0.000 0.460 121 P HA 0.234 nan 4.420 nan 0.000 0.276 121 P C -0.698 176.635 177.300 0.055 0.000 1.230 121 P CA -0.122 62.999 63.100 0.035 0.000 0.776 121 P CB 0.782 32.496 31.700 0.025 0.000 0.888 122 M N 2.018 121.672 119.600 0.090 0.000 2.409 122 M HA 0.486 4.966 4.480 -0.000 0.000 0.329 122 M C 0.752 177.177 176.300 0.208 0.000 1.180 122 M CA -0.797 54.590 55.300 0.145 0.000 1.053 122 M CB 1.662 34.361 32.600 0.165 0.000 1.586 122 M HN 0.332 nan 8.290 nan 0.000 0.461 123 A N 2.787 125.786 122.820 0.298 0.000 2.425 123 A HA 0.463 4.783 4.320 -0.000 0.000 0.242 123 A C -2.404 175.391 177.584 0.351 0.000 1.077 123 A CA -1.222 51.006 52.037 0.319 0.000 0.781 123 A CB -0.783 18.446 19.000 0.382 0.000 1.020 123 A HN 0.447 nan 8.150 nan 0.000 0.494 124 P HA 0.091 nan 4.420 nan 0.000 0.261 124 P C -0.549 176.807 177.300 0.093 0.000 1.173 124 P CA 1.104 64.243 63.100 0.065 0.000 0.760 124 P CB 0.140 31.831 31.700 -0.016 0.000 0.783 125 H N 1.546 120.531 119.070 -0.140 0.000 3.014 125 H HA 0.544 5.100 4.556 -0.000 0.000 0.337 125 H C -1.466 173.727 175.328 -0.225 0.000 1.320 125 H CA -1.043 54.764 56.048 -0.401 0.000 1.128 125 H CB 0.811 30.036 29.762 -0.895 0.000 1.862 125 H HN 0.168 nan 8.280 nan 0.000 0.536 126 I N 2.286 122.745 120.570 -0.186 0.000 2.418 126 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 126 I C -0.449 175.677 176.117 0.015 0.000 1.008 126 I CA -0.810 60.434 61.300 -0.093 0.000 1.104 126 I CB 1.652 39.581 38.000 -0.118 0.000 1.264 126 I HN 0.393 nan 8.210 nan 0.000 0.438 127 N N 7.876 126.675 118.700 0.165 0.000 2.488 127 N HA 0.502 5.242 4.740 -0.000 0.000 0.274 127 N C -0.715 174.920 175.510 0.209 0.000 1.111 127 N CA -0.018 53.177 53.050 0.241 0.000 0.974 127 N CB 2.007 40.701 38.487 0.345 0.000 1.089 127 N HN 0.435 nan 8.380 nan 0.000 0.465 128 I N 0.710 121.409 120.570 0.215 0.000 2.608 128 I HA 0.237 4.407 4.170 -0.000 0.000 0.295 128 I C -0.287 175.966 176.117 0.226 0.000 1.049 128 I CA -0.650 60.739 61.300 0.149 0.000 1.063 128 I CB 2.008 40.061 38.000 0.088 0.000 1.248 128 I HN 0.245 nan 8.210 nan 0.000 0.424 129 S N 5.696 121.475 115.700 0.132 0.000 2.519 129 S HA 0.576 5.045 4.470 -0.000 0.000 0.309 129 S C -0.882 173.656 174.600 -0.102 0.000 1.100 129 S CA -0.463 57.767 58.200 0.049 0.000 1.059 129 S CB 1.811 65.103 63.200 0.154 0.000 1.008 129 S HN 0.389 nan 8.310 nan 0.000 0.478 130 L N 4.133 125.200 121.223 -0.261 0.000 2.296 130 L HA 0.752 5.091 4.340 -0.000 0.000 0.286 130 L C -1.781 174.855 176.870 -0.391 0.000 1.023 130 L CA -0.210 54.504 54.840 -0.210 0.000 0.812 130 L CB 0.217 42.202 42.059 -0.124 0.000 1.223 130 L HN 0.524 nan 8.230 nan 0.000 0.421 131 F N 4.183 124.154 119.950 0.035 0.000 2.546 131 F HA 0.934 5.460 4.527 -0.001 0.000 0.320 131 F C 0.266 176.118 175.800 0.087 0.000 1.076 131 F CA -0.165 57.893 58.000 0.096 0.000 0.928 131 F CB 2.053 41.183 39.000 0.216 0.000 1.189 131 F HN 0.731 nan 8.300 nan 0.000 0.465 132 A N 1.610 124.558 122.820 0.212 0.000 2.522 132 A HA 0.551 4.870 4.320 -0.000 0.000 0.294 132 A C -1.219 176.391 177.584 0.043 0.000 1.001 132 A CA -1.295 50.809 52.037 0.111 0.000 0.642 132 A CB 1.045 20.098 19.000 0.088 0.000 1.326 132 A HN 0.870 nan 8.150 nan 0.000 0.435 133 R N 0.605 121.104 120.500 -0.002 0.000 2.537 133 R HA 0.481 4.821 4.340 -0.000 0.000 0.280 133 R C 0.928 177.215 176.300 -0.021 0.000 1.058 133 R CA 0.717 56.796 56.100 -0.036 0.000 1.057 133 R CB 0.316 30.565 30.300 -0.086 0.000 0.973 133 R HN 2.562 nan 8.270 nan 0.000 0.438 134 G N 2.614 111.399 108.800 -0.024 0.000 2.213 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 134 G C 0.092 174.972 174.900 -0.034 0.000 0.991 134 G CA 0.025 45.110 45.100 -0.025 0.000 0.629 134 G HN 0.589 nan 8.290 nan 0.000 0.517 135 I N 2.274 122.824 120.570 -0.033 0.000 2.307 135 I HA 0.260 4.429 4.170 -0.000 0.000 0.287 135 I C 1.084 177.177 176.117 -0.040 0.000 1.054 135 I CA -0.938 60.324 61.300 -0.064 0.000 1.218 135 I CB 1.092 39.036 38.000 -0.093 0.000 1.398 135 I HN -0.026 nan 8.210 nan 0.000 0.475 136 N N 5.399 124.068 118.700 -0.052 0.000 2.142 136 N HA -0.003 4.736 4.740 -0.000 0.000 0.186 136 N C 0.360 175.858 175.510 -0.020 0.000 1.023 136 N CA 1.368 54.400 53.050 -0.030 0.000 0.852 136 N CB 0.594 39.060 38.487 -0.035 0.000 0.998 136 N HN 0.521 nan 8.380 nan 0.000 0.424 137 I N 1.559 122.081 120.570 -0.080 0.000 2.569 137 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 137 I C -0.257 175.691 176.117 -0.282 0.000 1.088 137 I CA -0.893 60.339 61.300 -0.114 0.000 1.047 137 I CB 1.441 39.354 38.000 -0.145 0.000 1.237 137 I HN 0.127 nan 8.210 nan 0.000 0.421 138 H N 6.781 125.613 119.070 -0.396 0.000 2.929 138 H HA 0.177 4.732 4.556 -0.001 0.000 0.358 138 H C -1.326 173.592 175.328 -0.683 0.000 1.111 138 H CA -0.179 55.429 56.048 -0.734 0.000 1.409 138 H CB 0.448 29.274 29.762 -1.560 0.000 1.373 138 H HN 0.503 nan 8.280 nan 0.000 0.610 139 L N 3.312 124.131 121.223 -0.674 0.000 2.295 139 L HA 0.235 4.574 4.340 -0.000 0.000 0.285 139 L C 0.343 177.008 176.870 -0.341 0.000 1.035 139 L CA -0.610 53.872 54.840 -0.597 0.000 0.806 139 L CB 0.915 42.432 42.059 -0.903 0.000 1.214 139 L HN 0.569 nan 8.230 nan 0.000 0.426 140 H N 1.527 120.621 119.070 0.040 0.000 2.467 140 H HA 0.477 5.033 4.556 -0.001 0.000 0.326 140 H C -0.355 175.264 175.328 0.485 0.000 1.094 140 H CA -0.204 56.019 56.048 0.291 0.000 1.253 140 H CB 2.313 32.301 29.762 0.376 0.000 1.439 140 H HN 0.520 nan 8.280 nan 0.000 0.479 141 T N 2.089 117.005 114.554 0.605 0.000 2.696 141 T HA 0.547 4.896 4.350 -0.000 0.000 0.291 141 T C -0.962 174.031 174.700 0.488 0.000 1.095 141 T CA -0.777 61.622 62.100 0.498 0.000 1.026 141 T CB 1.868 70.945 68.868 0.349 0.000 1.390 141 T HN 0.623 nan 8.240 nan 0.000 0.513 142 R N 0.921 121.664 120.500 0.406 0.000 2.651 142 R HA 0.567 4.907 4.340 -0.000 0.000 0.278 142 R C -1.434 174.791 176.300 -0.124 0.000 1.010 142 R CA -0.780 55.419 56.100 0.164 0.000 0.896 142 R CB 2.128 32.529 30.300 0.168 0.000 1.211 142 R HN 0.532 nan 8.270 nan 0.000 0.456 143 L N 3.105 124.045 121.223 -0.471 0.000 2.296 143 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 143 L C -1.438 174.968 176.870 -0.775 0.000 1.023 143 L CA -0.499 53.783 54.840 -0.929 0.000 0.812 143 L CB 0.604 41.985 42.059 -1.129 0.000 1.223 143 L HN 0.559 nan 8.230 nan 0.000 0.421 144 Y N 3.442 123.406 120.300 -0.560 0.000 2.621 144 Y HA 0.571 5.121 4.550 -0.001 0.000 0.334 144 Y C -0.623 174.929 175.900 -0.580 0.000 1.074 144 Y CA -0.457 57.420 58.100 -0.371 0.000 1.149 144 Y CB 1.652 40.066 38.460 -0.078 0.000 1.302 144 Y HN 0.357 nan 8.280 nan 0.000 0.501 145 F N 0.600 120.575 119.950 0.042 0.000 2.480 145 F HA 0.235 4.762 4.527 -0.000 0.000 0.329 145 F C 1.015 176.866 175.800 0.086 0.000 1.091 145 F CA -1.270 56.696 58.000 -0.057 0.000 0.972 145 F CB 0.979 39.791 39.000 -0.313 0.000 1.150 145 F HN 0.553 nan 8.300 nan 0.000 0.467 146 D N 0.134 120.727 120.400 0.321 0.000 2.269 146 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 146 D C 0.743 177.168 176.300 0.208 0.000 0.963 146 D CA 1.011 55.151 54.000 0.235 0.000 0.864 146 D CB -0.505 40.419 40.800 0.207 0.000 0.936 146 D HN 0.604 nan 8.370 nan 0.000 0.505 147 D N -0.160 120.395 120.400 0.257 0.000 2.336 147 D HA -0.016 4.624 4.640 -0.000 0.000 0.228 147 D C 0.289 176.665 176.300 0.126 0.000 1.120 147 D CA -0.062 54.045 54.000 0.178 0.000 0.839 147 D CB -0.094 40.822 40.800 0.194 0.000 0.932 147 D HN 0.085 nan 8.370 nan 0.000 0.509 148 E N 0.014 120.297 120.200 0.138 0.000 2.995 148 E HA 0.299 4.649 4.350 -0.000 0.000 0.203 148 E C 1.153 177.809 176.600 0.093 0.000 0.980 148 E CA -0.195 56.269 56.400 0.107 0.000 1.172 148 E CB 0.946 30.731 29.700 0.142 0.000 1.088 148 E HN 0.276 nan 8.360 nan 0.000 0.463 149 A N 0.949 123.815 122.820 0.078 0.000 1.927 149 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 149 A C 2.110 179.714 177.584 0.033 0.000 1.185 149 A CA 1.665 53.733 52.037 0.052 0.000 0.639 149 A CB -0.277 18.752 19.000 0.047 0.000 0.820 149 A HN 0.256 nan 8.150 nan 0.000 0.451 150 Q N -0.893 118.926 119.800 0.033 0.000 2.050 150 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 150 Q C 2.466 178.480 176.000 0.022 0.000 0.980 150 Q CA 1.496 57.312 55.803 0.022 0.000 0.840 150 Q CB -0.386 28.362 28.738 0.018 0.000 0.898 150 Q HN 0.705 nan 8.270 nan 0.000 0.424 151 A N 1.442 124.284 122.820 0.036 0.000 1.897 151 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 151 A C 1.792 179.400 177.584 0.041 0.000 1.181 151 A CA 1.319 53.384 52.037 0.046 0.000 0.620 151 A CB -0.466 18.576 19.000 0.071 0.000 0.821 151 A HN 0.271 nan 8.150 nan 0.000 0.443 152 N N 0.866 119.588 118.700 0.037 0.000 2.094 152 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 152 N C 1.838 177.307 175.510 -0.068 0.000 1.023 152 N CA 1.691 54.718 53.050 -0.037 0.000 0.857 152 N CB -0.654 37.811 38.487 -0.036 0.000 1.013 152 N HN 0.474 nan 8.380 nan 0.000 0.426 153 A N 1.036 123.838 122.820 -0.030 0.000 1.978 153 A HA -0.141 4.178 4.320 -0.000 0.000 0.220 153 A C 1.804 179.372 177.584 -0.027 0.000 1.170 153 A CA 1.456 53.476 52.037 -0.029 0.000 0.636 153 A CB -0.200 18.793 19.000 -0.011 0.000 0.810 153 A HN 0.351 nan 8.150 nan 0.000 0.448 154 K N -1.577 118.814 120.400 -0.016 0.000 2.358 154 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 154 K C 0.072 176.668 176.600 -0.007 0.000 1.025 154 K CA -0.247 56.035 56.287 -0.008 0.000 1.104 154 K CB -0.026 32.476 32.500 0.003 0.000 0.855 154 K HN 0.370 nan 8.250 nan 0.000 0.531 155 C N 4.221 123.510 119.300 -0.019 0.000 2.648 155 C HA 0.095 4.555 4.460 -0.000 0.000 0.415 155 C C -0.801 174.174 174.990 -0.024 0.000 1.366 155 C CA -1.757 57.257 59.018 -0.007 0.000 1.756 155 C CB 0.424 28.145 27.740 -0.032 0.000 2.549 155 C HN 0.349 nan 8.230 nan 0.000 0.597 156 P HA -0.082 nan 4.420 nan 0.000 0.223 156 P C 1.475 178.755 177.300 -0.032 0.000 1.151 156 P CA 1.319 64.407 63.100 -0.019 0.000 0.787 156 P CB 0.072 31.763 31.700 -0.015 0.000 0.788 157 V N 0.098 119.985 119.914 -0.044 0.000 2.283 157 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 157 V C 2.630 178.712 176.094 -0.020 0.000 1.039 157 V CA 1.282 63.536 62.300 -0.076 0.000 1.016 157 V CB -1.309 30.417 31.823 -0.162 0.000 0.650 157 V HN -0.003 nan 8.190 nan 0.000 0.449 158 L N 0.809 122.000 121.223 -0.054 0.000 2.127 158 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 158 L C 2.129 178.974 176.870 -0.041 0.000 1.089 158 L CA 1.744 56.527 54.840 -0.096 0.000 0.757 158 L CB -1.056 40.796 42.059 -0.345 0.000 0.899 158 L HN 0.375 nan 8.230 nan 0.000 0.434 159 N N -0.919 117.759 118.700 -0.037 0.000 2.512 159 N HA -0.071 4.668 4.740 -0.000 0.000 0.183 159 N C 1.734 177.247 175.510 0.005 0.000 1.073 159 N CA 0.686 53.725 53.050 -0.019 0.000 0.911 159 N CB 0.090 38.563 38.487 -0.023 0.000 0.964 159 N HN 0.395 nan 8.380 nan 0.000 0.447 160 L N 0.713 121.951 121.223 0.024 0.000 2.313 160 L HA 0.120 4.460 4.340 -0.000 0.000 0.214 160 L C 0.571 177.482 176.870 0.068 0.000 1.119 160 L CA 0.245 55.113 54.840 0.047 0.000 0.809 160 L CB 0.013 42.105 42.059 0.056 0.000 0.933 160 L HN -0.002 nan 8.230 nan 0.000 0.449 161 I N 0.486 121.100 120.570 0.073 0.000 2.406 161 I HA -0.061 4.109 4.170 -0.000 0.000 0.293 161 I C 1.446 177.576 176.117 0.022 0.000 1.101 161 I CA 0.063 61.398 61.300 0.057 0.000 1.334 161 I CB 0.599 38.627 38.000 0.047 0.000 1.421 161 I HN 0.176 nan 8.210 nan 0.000 0.513 162 E N 4.175 124.387 120.200 0.021 0.000 2.068 162 E HA -0.227 4.123 4.350 -0.000 0.000 0.207 162 E C 0.403 177.003 176.600 0.000 0.000 1.032 162 E CA 1.353 57.759 56.400 0.010 0.000 0.839 162 E CB 0.079 29.785 29.700 0.010 0.000 0.758 162 E HN 0.575 nan 8.360 nan 0.000 0.457 163 Q N 0.141 119.938 119.800 -0.005 0.000 2.331 163 Q HA 0.110 4.450 4.340 -0.000 0.000 0.257 163 Q C -1.747 174.242 176.000 -0.017 0.000 0.957 163 Q CA -1.859 53.937 55.803 -0.012 0.000 0.923 163 Q CB 1.302 30.031 28.738 -0.016 0.000 1.212 163 Q HN 0.075 nan 8.270 nan 0.000 0.443 164 P HA -0.213 nan 4.420 nan 0.000 0.216 164 P C 0.529 177.815 177.300 -0.024 0.000 1.150 164 P CA 1.410 64.497 63.100 -0.021 0.000 0.843 164 P CB 0.522 32.212 31.700 -0.017 0.000 0.787 165 Q N -0.234 119.552 119.800 -0.023 0.000 2.234 165 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 165 Q C 2.243 178.223 176.000 -0.034 0.000 0.980 165 Q CA 1.334 57.122 55.803 -0.025 0.000 0.869 165 Q CB -0.917 27.806 28.738 -0.025 0.000 0.912 165 Q HN 0.360 nan 8.270 nan 0.000 0.436 166 R N 0.105 120.582 120.500 -0.038 0.000 2.153 166 R HA 0.109 4.449 4.340 -0.000 0.000 0.218 166 R C 2.060 178.329 176.300 -0.053 0.000 1.072 166 R CA 0.519 56.586 56.100 -0.054 0.000 0.990 166 R CB -0.007 30.256 30.300 -0.061 0.000 0.889 166 R HN 0.229 nan 8.270 nan 0.000 0.452 167 R N 0.878 121.354 120.500 -0.039 0.000 2.152 167 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 167 R C 1.653 177.937 176.300 -0.027 0.000 1.117 167 R CA 1.221 57.297 56.100 -0.041 0.000 0.981 167 R CB -0.051 30.216 30.300 -0.055 0.000 0.870 167 R HN 0.333 nan 8.270 nan 0.000 0.451 168 E N -0.210 119.979 120.200 -0.018 0.000 2.338 168 E HA -0.119 4.230 4.350 -0.000 0.000 0.197 168 E C 1.768 178.385 176.600 0.029 0.000 1.007 168 E CA 1.448 57.851 56.400 0.006 0.000 0.849 168 E CB 0.012 29.712 29.700 0.000 0.000 0.774 168 E HN 0.431 nan 8.360 nan 0.000 0.506 169 T N -0.929 113.627 114.554 0.004 0.000 2.962 169 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 169 T C 1.693 176.470 174.700 0.129 0.000 1.088 169 T CA 0.590 62.686 62.100 -0.006 0.000 1.127 169 T CB -0.095 68.713 68.868 -0.100 0.000 0.883 169 T HN 0.114 nan 8.240 nan 0.000 0.493 170 L N -0.071 121.264 121.223 0.186 0.000 2.567 170 L HA 0.433 4.772 4.340 -0.000 0.000 0.225 170 L C 0.467 177.546 176.870 0.349 0.000 1.119 170 L CA -0.002 55.054 54.840 0.362 0.000 0.871 170 L CB -0.120 42.104 42.059 0.275 0.000 1.036 170 L HN 0.275 nan 8.230 nan 0.000 0.459 171 I N 1.065 121.790 120.570 0.258 0.000 2.301 171 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 171 I C 0.754 177.012 176.117 0.236 0.000 1.046 171 I CA -0.275 61.138 61.300 0.187 0.000 1.282 171 I CB 1.132 39.203 38.000 0.118 0.000 1.409 171 I HN -0.031 nan 8.210 nan 0.000 0.484 172 A N 5.437 128.348 122.820 0.152 0.000 2.425 172 A HA 0.582 4.902 4.320 -0.000 0.000 0.249 172 A C 0.416 178.169 177.584 0.281 0.000 1.084 172 A CA -0.445 51.729 52.037 0.229 0.000 0.781 172 A CB 0.168 19.188 19.000 0.034 0.000 1.019 172 A HN 0.711 nan 8.150 nan 0.000 0.490 173 K N 2.573 123.134 120.400 0.268 0.000 2.253 173 K HA 0.450 4.770 4.320 -0.000 0.000 0.277 173 K C 0.142 176.861 176.600 0.199 0.000 1.053 173 K CA -0.528 55.885 56.287 0.210 0.000 0.892 173 K CB 0.405 32.978 32.500 0.123 0.000 1.102 173 K HN 0.907 nan 8.250 nan 0.000 0.469 174 R N 1.512 122.119 120.500 0.177 0.000 2.489 174 R HA 0.392 4.732 4.340 -0.000 0.000 0.287 174 R C 0.204 176.432 176.300 -0.120 0.000 1.053 174 R CA 0.610 56.635 56.100 -0.125 0.000 1.036 174 R CB -0.266 29.969 30.300 -0.108 0.000 0.966 174 R HN 1.005 nan 8.270 nan 0.000 0.432 175 C N 0.717 119.894 119.300 -0.204 0.000 3.236 175 C HA 0.711 5.171 4.460 -0.000 0.000 0.376 175 C C -0.947 173.956 174.990 -0.144 0.000 2.349 175 C CA -0.953 57.994 59.018 -0.119 0.000 1.235 175 C CB 1.348 29.047 27.740 -0.068 0.000 2.754 175 C HN 0.896 nan 8.230 nan 0.000 0.443 176 E N -0.441 119.706 120.200 -0.088 0.000 2.314 176 E HA 0.731 5.081 4.350 -0.000 0.000 0.272 176 E C -1.914 174.661 176.600 -0.043 0.000 0.884 176 E CA -0.470 55.889 56.400 -0.068 0.000 0.753 176 E CB 2.360 32.030 29.700 -0.049 0.000 1.213 176 E HN 0.675 nan 8.360 nan 0.000 0.432 177 V N 4.290 124.187 119.914 -0.029 0.000 2.525 177 V HA 0.232 4.351 4.120 -0.000 0.000 0.299 177 V C -0.716 175.379 176.094 0.002 0.000 1.034 177 V CA -0.734 61.558 62.300 -0.012 0.000 0.863 177 V CB 1.760 33.576 31.823 -0.011 0.000 0.999 177 V HN 0.957 nan 8.190 nan 0.000 0.423 178 D N 4.253 124.655 120.400 0.002 0.000 2.686 178 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 178 D C 1.330 177.633 176.300 0.005 0.000 1.160 178 D CA 1.380 55.385 54.000 0.008 0.000 0.645 178 D CB -0.649 40.162 40.800 0.018 0.000 1.039 178 D HN 1.454 nan 8.370 nan 0.000 0.423 179 G N 0.295 109.093 108.800 -0.003 0.000 2.187 179 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.261 179 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.261 179 G C 0.308 175.205 174.900 -0.005 0.000 1.000 179 G CA 1.192 46.288 45.100 -0.006 0.000 0.718 179 G HN 0.626 nan 8.290 nan 0.000 0.519 180 K N 0.149 120.548 120.400 -0.001 0.000 2.156 180 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 180 K C 0.065 176.653 176.600 -0.020 0.000 0.955 180 K CA -0.453 55.839 56.287 0.008 0.000 0.855 180 K CB 0.904 33.427 32.500 0.039 0.000 1.101 180 K HN -0.005 nan 8.250 nan 0.000 0.434 181 T N 2.060 116.602 114.554 -0.020 0.000 2.752 181 T HA 0.379 4.728 4.350 -0.000 0.000 0.295 181 T C -0.523 174.124 174.700 -0.088 0.000 0.923 181 T CA -0.324 61.723 62.100 -0.088 0.000 1.112 181 T CB 0.826 69.651 68.868 -0.071 0.000 0.884 181 T HN 0.599 nan 8.240 nan 0.000 0.525 182 A N 3.606 126.308 122.820 -0.197 0.000 2.423 182 A HA 0.841 5.160 4.320 -0.000 0.000 0.304 182 A C -1.681 175.711 177.584 -0.321 0.000 1.104 182 A CA -0.869 51.090 52.037 -0.129 0.000 0.757 182 A CB 1.282 20.242 19.000 -0.067 0.000 1.313 182 A HN 0.759 nan 8.150 nan 0.000 0.423 183 Y N -0.191 120.156 120.300 0.078 0.000 2.421 183 Y HA 0.607 5.156 4.550 -0.000 0.000 0.339 183 Y C 0.175 176.099 175.900 0.039 0.000 0.996 183 Y CA -0.513 57.648 58.100 0.102 0.000 1.046 183 Y CB 1.993 40.567 38.460 0.190 0.000 1.226 183 Y HN 0.782 nan 8.280 nan 0.000 0.445 184 R N 3.255 123.862 120.500 0.179 0.000 2.255 184 R HA 0.539 4.878 4.340 -0.000 0.000 0.326 184 R C -1.995 174.429 176.300 0.207 0.000 0.986 184 R CA -0.464 55.687 56.100 0.086 0.000 0.847 184 R CB 0.531 30.848 30.300 0.028 0.000 1.111 184 R HN 0.652 nan 8.270 nan 0.000 0.452 185 F N 4.803 124.748 119.950 -0.008 0.000 2.610 185 F HA 0.356 4.883 4.527 -0.001 0.000 0.355 185 F C -1.204 174.690 175.800 0.156 0.000 1.140 185 F CA -0.955 57.105 58.000 0.101 0.000 1.037 185 F CB 1.010 40.116 39.000 0.178 0.000 1.287 185 F HN 0.523 nan 8.300 nan 0.000 0.457 186 D N 6.215 126.470 120.400 -0.240 0.000 2.193 186 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 186 D C -0.173 175.915 176.300 -0.354 0.000 1.034 186 D CA 0.099 54.020 54.000 -0.132 0.000 0.902 186 D CB 2.398 43.237 40.800 0.064 0.000 1.182 186 D HN 0.398 nan 8.370 nan 0.000 0.436 187 I N 1.700 122.217 120.570 -0.087 0.000 2.406 187 I HA 0.302 4.471 4.170 -0.000 0.000 0.290 187 I C 0.177 176.378 176.117 0.140 0.000 0.999 187 I CA -0.710 60.557 61.300 -0.055 0.000 1.124 187 I CB 1.437 39.490 38.000 0.089 0.000 1.289 187 I HN -0.052 nan 8.210 nan 0.000 0.441 188 R N 6.430 126.983 120.500 0.088 0.000 2.288 188 R HA 0.465 4.805 4.340 -0.000 0.000 0.326 188 R C 0.581 176.994 176.300 0.188 0.000 0.959 188 R CA -0.522 55.657 56.100 0.132 0.000 0.834 188 R CB 1.785 32.090 30.300 0.008 0.000 1.157 188 R HN 0.679 nan 8.270 nan 0.000 0.470 189 I N 0.750 121.456 120.570 0.228 0.000 2.439 189 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 189 I C 1.004 177.248 176.117 0.212 0.000 1.139 189 I CA 1.290 62.749 61.300 0.265 0.000 1.438 189 I CB 0.103 38.162 38.000 0.100 0.000 1.085 189 I HN 0.505 nan 8.210 nan 0.000 0.427 190 Q N -0.235 119.638 119.800 0.121 0.000 2.435 190 Q HA 0.476 4.816 4.340 -0.000 0.000 0.282 190 Q C -0.349 175.668 176.000 0.029 0.000 1.020 190 Q CA 0.064 55.910 55.803 0.071 0.000 0.820 190 Q CB 2.281 31.047 28.738 0.046 0.000 1.436 190 Q HN 0.271 nan 8.270 nan 0.000 0.395 191 G N 1.920 110.726 108.800 0.010 0.000 2.508 191 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 191 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 191 G C -0.863 174.019 174.900 -0.031 0.000 1.287 191 G CA -0.233 44.858 45.100 -0.015 0.000 0.916 191 G HN 0.664 nan 8.290 nan 0.000 0.574 192 E N 1.641 121.813 120.200 -0.047 0.000 2.694 192 E HA 0.318 4.668 4.350 -0.000 0.000 0.250 192 E C 1.359 177.915 176.600 -0.073 0.000 0.963 192 E CA 1.434 57.797 56.400 -0.060 0.000 0.949 192 E CB -0.178 29.476 29.700 -0.076 0.000 0.911 192 E HN 2.211 nan 8.360 nan 0.000 0.500 193 G N 4.019 112.777 108.800 -0.069 0.000 2.283 193 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.280 193 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.280 193 G C 0.174 175.021 174.900 -0.089 0.000 1.029 193 G CA 0.775 45.827 45.100 -0.081 0.000 0.840 193 G HN 0.674 nan 8.290 nan 0.000 0.505 194 E N 0.635 120.792 120.200 -0.072 0.000 2.465 194 E HA 0.252 4.602 4.350 -0.000 0.000 0.260 194 E C 0.693 177.190 176.600 -0.171 0.000 0.980 194 E CA 0.240 56.599 56.400 -0.068 0.000 0.927 194 E CB 0.264 29.951 29.700 -0.021 0.000 0.934 194 E HN 0.237 nan 8.360 nan 0.000 0.459 195 T N 3.426 117.812 114.554 -0.280 0.000 2.916 195 T HA 0.075 4.425 4.350 -0.000 0.000 0.303 195 T C -0.062 174.128 174.700 -0.849 0.000 1.025 195 T CA -0.646 61.143 62.100 -0.519 0.000 1.142 195 T CB 0.899 69.406 68.868 -0.601 0.000 0.947 195 T HN 0.275 nan 8.240 nan 0.000 0.544 196 V N 4.314 123.847 119.914 -0.636 0.000 2.655 196 V HA 0.220 4.340 4.120 -0.000 0.000 0.300 196 V C -0.251 175.238 176.094 -1.009 0.000 1.044 196 V CA 0.247 62.149 62.300 -0.664 0.000 1.095 196 V CB -0.368 31.148 31.823 -0.512 0.000 0.952 196 V HN 0.629 nan 8.190 nan 0.000 0.485 197 F N 4.172 123.906 119.950 -0.360 0.000 2.546 197 F HA 0.720 5.247 4.527 -0.000 0.000 0.320 197 F C -0.228 175.401 175.800 -0.285 0.000 1.076 197 F CA -0.883 56.955 58.000 -0.269 0.000 0.928 197 F CB 1.447 40.381 39.000 -0.110 0.000 1.189 197 F HN 0.240 nan 8.300 nan 0.000 0.465 198 F N 0.393 120.541 119.950 0.331 0.000 2.541 198 F HA 0.506 5.033 4.527 -0.001 0.000 0.331 198 F C -0.278 175.620 175.800 0.164 0.000 1.057 198 F CA -0.972 57.183 58.000 0.259 0.000 0.975 198 F CB 1.254 40.462 39.000 0.346 0.000 1.246 198 F HN 0.269 nan 8.300 nan 0.000 0.484 199 D N 0.731 121.336 120.400 0.342 0.000 2.649 199 D HA 0.580 5.220 4.640 -0.000 0.000 0.249 199 D C -1.235 175.131 176.300 0.110 0.000 1.112 199 D CA -0.182 53.851 54.000 0.056 0.000 0.850 199 D CB 1.252 42.080 40.800 0.045 0.000 1.399 199 D HN 0.286 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.938 119.950 -0.020 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 200 F CB 0.000 38.928 39.000 -0.121 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574