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 1apx_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKSYPTVSPD YQKAIEKAKR KLRGFIAEKK CAPLILRLAW HSAGTFDSKT DATA SEQUENCE KTGGPFGTIK HQAELAHGAN NGLDIAVRLL EPIKEQFPIV SYADFYQLAG DATA SEQUENCE VVAVEITGGP EVPFHPGRED KPEPPPEGRL PDATKGSDHL RDVFGKAMGL DATA SEQUENCE SDQDIVALSG GHTIGAAHKE RSGFEGPWTS NPLIFDNSYF TELLTGEKDG DATA SEQUENCE LLQLPSDKAL LTDSVFRPLV EKYAADEDVF FADYAEAHLK LSELGFAEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 2 G C 0.000 174.535 174.900 -0.608 0.000 0.946 2 G CA 0.000 44.858 45.100 -0.404 0.000 0.502 3 K N -0.647 119.299 120.400 -0.757 0.000 2.625 3 K HA 0.372 4.686 4.320 -0.011 0.000 0.202 3 K C 0.705 176.905 176.600 -0.667 0.000 1.412 3 K CA 0.533 56.482 56.287 -0.564 0.000 0.989 3 K CB 0.857 33.161 32.500 -0.328 0.000 1.682 3 K HN 0.391 nan 8.250 nan 0.000 0.496 4 S N 1.513 116.842 115.700 -0.618 0.000 2.516 4 S HA 0.388 4.852 4.470 -0.011 0.000 0.268 4 S C -1.251 173.060 174.600 -0.481 0.000 1.251 4 S CA -0.671 57.256 58.200 -0.454 0.000 1.153 4 S CB 0.028 63.067 63.200 -0.267 0.000 1.009 4 S HN 0.079 nan 8.310 nan 0.000 0.479 5 Y N 2.403 122.529 120.300 -0.289 0.000 2.511 5 Y HA 0.295 4.839 4.550 -0.011 0.000 0.332 5 Y C -1.750 174.047 175.900 -0.172 0.000 1.177 5 Y CA -1.937 55.981 58.100 -0.303 0.000 1.422 5 Y CB -0.591 37.701 38.460 -0.279 0.000 1.271 5 Y HN 0.396 nan 8.280 nan 0.000 0.550 6 P HA 0.102 nan 4.420 nan 0.000 0.272 6 P C -0.565 176.755 177.300 0.033 0.000 1.223 6 P CA -0.528 62.587 63.100 0.026 0.000 0.784 6 P CB 0.462 32.200 31.700 0.063 0.000 0.923 7 T N -0.878 113.681 114.554 0.008 0.000 2.728 7 T HA 0.407 4.751 4.350 -0.011 0.000 0.296 7 T C -0.005 174.685 174.700 -0.016 0.000 0.940 7 T CA -0.633 61.473 62.100 0.009 0.000 1.013 7 T CB 0.239 69.112 68.868 0.009 0.000 0.912 7 T HN 0.082 nan 8.240 nan 0.000 0.484 8 V N 4.012 123.915 119.914 -0.017 0.000 2.716 8 V HA 0.561 4.674 4.120 -0.011 0.000 0.304 8 V C 0.910 177.022 176.094 0.029 0.000 1.053 8 V CA -0.557 61.706 62.300 -0.063 0.000 0.984 8 V CB 1.904 33.657 31.823 -0.117 0.000 1.021 8 V HN 1.241 nan 8.190 nan 0.000 0.467 9 S N 4.717 120.454 115.700 0.062 0.000 2.579 9 S HA 0.224 4.687 4.470 -0.011 0.000 0.275 9 S C -1.806 172.870 174.600 0.126 0.000 1.345 9 S CA -0.658 57.599 58.200 0.096 0.000 1.031 9 S CB 0.795 64.060 63.200 0.108 0.000 0.892 9 S HN 0.595 nan 8.310 nan 0.000 0.529 10 P HA -0.099 nan 4.420 nan 0.000 0.217 10 P C 0.782 178.136 177.300 0.090 0.000 1.148 10 P CA 1.205 64.353 63.100 0.080 0.000 0.828 10 P CB 0.028 31.762 31.700 0.055 0.000 0.783 11 D N -2.273 118.186 120.400 0.097 0.000 2.149 11 D HA -0.143 4.490 4.640 -0.011 0.000 0.201 11 D C 1.829 178.188 176.300 0.099 0.000 0.972 11 D CA 0.989 55.039 54.000 0.084 0.000 0.835 11 D CB -0.461 40.381 40.800 0.070 0.000 0.966 11 D HN 0.203 nan 8.370 nan 0.000 0.476 12 Y N 1.845 122.169 120.300 0.040 0.000 2.200 12 Y HA -0.186 4.358 4.550 -0.011 0.000 0.290 12 Y C 2.570 178.494 175.900 0.041 0.000 1.137 12 Y CA 1.621 59.747 58.100 0.044 0.000 1.163 12 Y CB -0.103 38.386 38.460 0.048 0.000 0.988 12 Y HN -0.103 nan 8.280 nan 0.000 0.518 13 Q N 0.282 120.235 119.800 0.255 0.000 2.084 13 Q HA -0.234 4.099 4.340 -0.011 0.000 0.202 13 Q C 2.027 178.070 176.000 0.071 0.000 0.978 13 Q CA 1.992 57.895 55.803 0.168 0.000 0.844 13 Q CB -0.069 28.746 28.738 0.128 0.000 0.898 13 Q HN 0.447 nan 8.270 nan 0.000 0.426 14 K N -0.266 120.166 120.400 0.053 0.000 2.148 14 K HA -0.079 4.234 4.320 -0.011 0.000 0.204 14 K C 2.054 178.656 176.600 0.003 0.000 1.050 14 K CA 0.859 57.162 56.287 0.027 0.000 0.942 14 K CB -0.099 32.423 32.500 0.037 0.000 0.724 14 K HN 0.219 nan 8.250 nan 0.000 0.446 15 A N 1.808 124.613 122.820 -0.025 0.000 1.877 15 A HA -0.169 4.145 4.320 -0.011 0.000 0.216 15 A C 2.070 179.497 177.584 -0.262 0.000 1.186 15 A CA 1.243 53.239 52.037 -0.067 0.000 0.620 15 A CB -0.432 18.472 19.000 -0.160 0.000 0.822 15 A HN 0.092 nan 8.150 nan 0.000 0.443 16 I N 0.226 120.669 120.570 -0.213 0.000 2.226 16 I HA -0.218 3.946 4.170 -0.011 0.000 0.245 16 I C 2.317 178.310 176.117 -0.206 0.000 1.100 16 I CA 1.672 62.848 61.300 -0.207 0.000 1.374 16 I CB -1.553 36.450 38.000 0.005 0.000 1.057 16 I HN 0.494 nan 8.210 nan 0.000 0.413 17 E N 0.400 120.533 120.200 -0.112 0.000 2.150 17 E HA -0.237 4.106 4.350 -0.011 0.000 0.193 17 E C 2.149 178.687 176.600 -0.104 0.000 0.985 17 E CA 0.947 57.293 56.400 -0.091 0.000 0.814 17 E CB -0.037 29.641 29.700 -0.036 0.000 0.752 17 E HN 0.408 nan 8.360 nan 0.000 0.466 18 K N 0.714 121.054 120.400 -0.100 0.000 2.076 18 K HA -0.023 4.291 4.320 -0.011 0.000 0.204 18 K C 2.154 178.656 176.600 -0.162 0.000 1.051 18 K CA 0.878 57.147 56.287 -0.029 0.000 0.949 18 K CB -0.017 32.583 32.500 0.168 0.000 0.726 18 K HN 0.059 nan 8.250 nan 0.000 0.443 19 A N 1.588 124.054 122.820 -0.590 0.000 1.972 19 A HA -0.193 4.121 4.320 -0.011 0.000 0.219 19 A C 1.992 179.379 177.584 -0.330 0.000 1.169 19 A CA 1.627 53.204 52.037 -0.767 0.000 0.635 19 A CB -0.411 17.959 19.000 -1.050 0.000 0.810 19 A HN 0.323 nan 8.150 nan 0.000 0.446 20 K N -0.329 119.895 120.400 -0.294 0.000 2.026 20 K HA -0.152 4.161 4.320 -0.011 0.000 0.208 20 K C 2.275 178.791 176.600 -0.140 0.000 1.048 20 K CA 1.420 57.566 56.287 -0.236 0.000 0.929 20 K CB -0.173 32.187 32.500 -0.233 0.000 0.713 20 K HN 0.460 nan 8.250 nan 0.000 0.439 21 R N 0.284 120.727 120.500 -0.096 0.000 2.092 21 R HA -0.050 4.284 4.340 -0.011 0.000 0.231 21 R C 2.349 178.651 176.300 0.003 0.000 1.119 21 R CA 0.961 57.038 56.100 -0.039 0.000 0.970 21 R CB -0.083 30.206 30.300 -0.017 0.000 0.864 21 R HN 0.081 nan 8.270 nan 0.000 0.440 22 K N 0.951 121.366 120.400 0.025 0.000 2.057 22 K HA -0.078 4.235 4.320 -0.011 0.000 0.206 22 K C 2.176 178.832 176.600 0.094 0.000 1.050 22 K CA 1.019 57.359 56.287 0.089 0.000 0.935 22 K CB -0.234 32.367 32.500 0.169 0.000 0.715 22 K HN 0.206 nan 8.250 nan 0.000 0.439 23 L N 0.431 121.671 121.223 0.028 0.000 2.083 23 L HA -0.177 4.157 4.340 -0.011 0.000 0.209 23 L C 2.646 179.555 176.870 0.065 0.000 1.083 23 L CA 1.149 56.011 54.840 0.038 0.000 0.752 23 L CB -0.300 41.698 42.059 -0.101 0.000 0.899 23 L HN 0.167 nan 8.230 nan 0.000 0.433 24 R N -0.252 120.252 120.500 0.006 0.000 2.082 24 R HA -0.162 4.172 4.340 -0.011 0.000 0.234 24 R C 2.346 178.666 176.300 0.034 0.000 1.136 24 R CA 1.612 57.710 56.100 -0.003 0.000 0.935 24 R CB -0.972 29.311 30.300 -0.029 0.000 0.842 24 R HN 0.433 nan 8.270 nan 0.000 0.430 25 G N 0.340 109.174 108.800 0.057 0.000 2.418 25 G HA2 -0.304 3.650 3.960 -0.011 0.000 0.217 25 G HA3 -0.304 3.650 3.960 -0.011 0.000 0.217 25 G C 1.277 176.231 174.900 0.090 0.000 1.158 25 G CA 0.573 45.711 45.100 0.063 0.000 0.771 25 G HN 0.285 nan 8.290 nan 0.000 0.545 26 F N 1.250 121.204 119.950 0.007 0.000 2.102 26 F HA 0.019 4.542 4.527 -0.006 0.000 0.298 26 F C 2.477 178.281 175.800 0.008 0.000 1.105 26 F CA 1.285 59.295 58.000 0.017 0.000 1.239 26 F CB -0.151 38.871 39.000 0.037 0.000 0.991 26 F HN 0.093 nan 8.300 nan 0.000 0.474 27 I N 0.207 120.828 120.570 0.085 0.000 2.226 27 I HA -0.293 3.870 4.170 -0.011 0.000 0.245 27 I C 2.679 178.740 176.117 -0.094 0.000 1.100 27 I CA 1.150 62.437 61.300 -0.022 0.000 1.374 27 I CB -0.881 37.152 38.000 0.056 0.000 1.057 27 I HN 0.267 nan 8.210 nan 0.000 0.413 28 A N 0.183 122.969 122.820 -0.057 0.000 1.877 28 A HA -0.269 4.045 4.320 -0.011 0.000 0.216 28 A C 2.360 179.894 177.584 -0.083 0.000 1.186 28 A CA 1.931 53.935 52.037 -0.054 0.000 0.620 28 A CB -0.640 18.342 19.000 -0.030 0.000 0.822 28 A HN 0.491 nan 8.150 nan 0.000 0.443 29 E N -0.439 119.692 120.200 -0.115 0.000 2.072 29 E HA -0.183 4.160 4.350 -0.011 0.000 0.191 29 E C 1.320 177.812 176.600 -0.180 0.000 0.985 29 E CA 1.058 57.380 56.400 -0.129 0.000 0.801 29 E CB -0.034 29.592 29.700 -0.123 0.000 0.750 29 E HN 0.319 nan 8.360 nan 0.000 0.452 30 K N 0.675 120.893 120.400 -0.304 0.000 2.459 30 K HA 0.002 4.316 4.320 -0.011 0.000 0.193 30 K C 0.186 176.685 176.600 -0.168 0.000 1.030 30 K CA 0.250 56.355 56.287 -0.302 0.000 1.026 30 K CB 0.141 32.304 32.500 -0.561 0.000 0.809 30 K HN 0.149 nan 8.250 nan 0.000 0.504 31 K N -0.003 120.323 120.400 -0.122 0.000 3.077 31 K HA -0.185 4.128 4.320 -0.011 0.000 0.264 31 K C 0.474 177.053 176.600 -0.035 0.000 1.008 31 K CA 0.797 57.050 56.287 -0.057 0.000 0.740 31 K CB -2.768 29.712 32.500 -0.034 0.000 1.273 31 K HN 0.427 nan 8.250 nan 0.000 0.477 32 C N -3.096 116.176 119.300 -0.046 0.000 2.760 32 C HA 0.630 5.083 4.460 -0.011 0.000 0.293 32 C C 2.254 177.256 174.990 0.021 0.000 1.383 32 C CA -0.209 58.805 59.018 -0.007 0.000 1.771 32 C CB -0.313 27.421 27.740 -0.011 0.000 2.353 32 C HN 0.552 nan 8.230 nan 0.000 0.578 33 A N 2.814 125.646 122.820 0.019 0.000 1.873 33 A HA -0.051 4.263 4.320 -0.011 0.000 0.218 33 A C 0.190 177.808 177.584 0.057 0.000 1.193 33 A CA 2.204 54.258 52.037 0.030 0.000 0.629 33 A CB -1.727 17.287 19.000 0.023 0.000 0.826 33 A HN 0.520 nan 8.150 nan 0.000 0.447 34 P HA -0.166 nan 4.420 nan 0.000 0.215 34 P C 1.691 179.053 177.300 0.104 0.000 1.157 34 P CA 1.135 64.301 63.100 0.111 0.000 0.874 34 P CB -0.095 31.688 31.700 0.137 0.000 0.790 35 L N -1.585 119.687 121.223 0.082 0.000 2.141 35 L HA -0.112 4.222 4.340 -0.011 0.000 0.209 35 L C 1.957 178.840 176.870 0.021 0.000 1.094 35 L CA 1.757 56.627 54.840 0.050 0.000 0.763 35 L CB -0.947 41.127 42.059 0.026 0.000 0.908 35 L HN -0.166 nan 8.230 nan 0.000 0.437 36 I N -1.168 119.420 120.570 0.029 0.000 2.439 36 I HA -0.167 3.997 4.170 -0.011 0.000 0.251 36 I C 2.088 178.220 176.117 0.026 0.000 1.139 36 I CA 0.837 62.142 61.300 0.008 0.000 1.438 36 I CB -0.600 37.409 38.000 0.015 0.000 1.085 36 I HN 0.268 nan 8.210 nan 0.000 0.427 37 L N 0.530 121.794 121.223 0.068 0.000 2.093 37 L HA -0.109 4.225 4.340 -0.011 0.000 0.208 37 L C 2.579 179.544 176.870 0.158 0.000 1.085 37 L CA 1.674 56.587 54.840 0.122 0.000 0.755 37 L CB -0.727 41.420 42.059 0.147 0.000 0.904 37 L HN 0.159 nan 8.230 nan 0.000 0.435 38 R N -0.754 119.823 120.500 0.129 0.000 2.096 38 R HA -0.181 4.152 4.340 -0.011 0.000 0.235 38 R C 2.278 178.565 176.300 -0.021 0.000 1.127 38 R CA 1.781 57.963 56.100 0.136 0.000 0.968 38 R CB -0.420 29.903 30.300 0.039 0.000 0.861 38 R HN 0.444 nan 8.270 nan 0.000 0.440 39 L N 0.685 121.869 121.223 -0.065 0.000 2.017 39 L HA -0.067 4.267 4.340 -0.011 0.000 0.208 39 L C 2.288 179.122 176.870 -0.059 0.000 1.073 39 L CA 2.211 56.974 54.840 -0.129 0.000 0.745 39 L CB -0.621 41.322 42.059 -0.194 0.000 0.894 39 L HN 0.206 nan 8.230 nan 0.000 0.432 40 A N -0.415 122.415 122.820 0.015 0.000 1.902 40 A HA -0.266 4.048 4.320 -0.011 0.000 0.217 40 A C 2.274 179.923 177.584 0.108 0.000 1.181 40 A CA 1.699 53.775 52.037 0.064 0.000 0.623 40 A CB -1.433 17.624 19.000 0.094 0.000 0.818 40 A HN 0.837 nan 8.150 nan 0.000 0.443 41 W N 0.120 121.420 121.300 -0.001 0.000 2.381 41 W HA -0.185 4.467 4.660 -0.013 0.000 0.301 41 W C 1.765 178.357 176.519 0.122 0.000 1.205 41 W CA 1.690 59.051 57.345 0.026 0.000 1.285 41 W CB -0.651 28.843 29.460 0.058 0.000 1.133 41 W HN 0.581 nan 8.180 nan 0.000 0.521 42 H N 0.183 118.956 119.070 -0.495 0.000 2.457 42 H HA -0.098 4.453 4.556 -0.009 0.000 0.294 42 H C 2.462 177.579 175.328 -0.351 0.000 1.064 42 H CA 1.332 57.018 56.048 -0.604 0.000 1.330 42 H CB 0.172 29.726 29.762 -0.346 0.000 1.395 42 H HN 0.124 nan 8.280 nan 0.000 0.541 43 S N 0.318 115.970 115.700 -0.080 0.000 2.357 43 S HA -0.071 4.393 4.470 -0.011 0.000 0.221 43 S C 2.409 176.964 174.600 -0.075 0.000 1.031 43 S CA 0.769 58.943 58.200 -0.043 0.000 0.982 43 S CB -0.016 63.203 63.200 0.031 0.000 0.853 43 S HN 0.484 nan 8.310 nan 0.000 0.458 44 A N 1.246 124.016 122.820 -0.084 0.000 1.930 44 A HA 0.239 4.552 4.320 -0.011 0.000 0.215 44 A C 2.180 179.721 177.584 -0.071 0.000 1.176 44 A CA 1.268 53.264 52.037 -0.069 0.000 0.632 44 A CB -1.104 17.882 19.000 -0.024 0.000 0.819 44 A HN 0.500 nan 8.150 nan 0.000 0.445 45 G N -0.249 108.401 108.800 -0.250 0.000 2.708 45 G HA2 -0.027 3.926 3.960 -0.011 0.000 0.210 45 G HA3 -0.027 3.926 3.960 -0.011 0.000 0.210 45 G C 1.237 175.971 174.900 -0.276 0.000 1.141 45 G CA 1.498 46.372 45.100 -0.377 0.000 0.788 45 G HN 0.655 nan 8.290 nan 0.000 0.531 46 T N -2.474 111.986 114.554 -0.157 0.000 3.144 46 T HA 0.265 4.609 4.350 -0.011 0.000 0.249 46 T C 0.516 175.230 174.700 0.023 0.000 1.089 46 T CA -0.750 61.298 62.100 -0.087 0.000 0.989 46 T CB -0.254 68.584 68.868 -0.050 0.000 0.992 46 T HN 0.039 nan 8.240 nan 0.000 0.540 47 F N 3.147 123.068 119.950 -0.047 0.000 2.504 47 F HA 0.424 4.944 4.527 -0.011 0.000 0.369 47 F C -0.137 175.660 175.800 -0.005 0.000 1.082 47 F CA -1.126 56.883 58.000 0.016 0.000 1.216 47 F CB 0.462 39.496 39.000 0.055 0.000 1.108 47 F HN -0.001 nan 8.300 nan 0.000 0.554 48 D N 3.782 123.729 120.400 -0.755 0.000 2.471 48 D HA 0.135 4.769 4.640 -0.011 0.000 0.245 48 D C 0.729 176.523 176.300 -0.843 0.000 1.116 48 D CA -0.069 53.585 54.000 -0.576 0.000 0.853 48 D CB 1.739 42.357 40.800 -0.303 0.000 1.123 48 D HN 0.597 nan 8.370 nan 0.000 0.540 49 S N 3.547 118.892 115.700 -0.592 0.000 2.442 49 S HA -0.183 4.281 4.470 -0.011 0.000 0.236 49 S C 1.718 176.208 174.600 -0.183 0.000 1.007 49 S CA 0.673 58.678 58.200 -0.324 0.000 0.965 49 S CB 0.021 63.222 63.200 0.002 0.000 0.773 49 S HN 0.549 nan 8.310 nan 0.000 0.504 50 K N 0.928 121.229 120.400 -0.165 0.000 2.032 50 K HA -0.136 4.177 4.320 -0.011 0.000 0.209 50 K C 2.083 178.621 176.600 -0.102 0.000 1.048 50 K CA 1.822 58.050 56.287 -0.100 0.000 0.927 50 K CB -0.482 31.968 32.500 -0.083 0.000 0.712 50 K HN 0.434 nan 8.250 nan 0.000 0.441 51 T N -0.696 113.769 114.554 -0.149 0.000 3.023 51 T HA 0.138 4.481 4.350 -0.011 0.000 0.253 51 T C -0.177 174.446 174.700 -0.127 0.000 1.038 51 T CA -0.053 61.977 62.100 -0.117 0.000 0.962 51 T CB 0.073 68.877 68.868 -0.106 0.000 1.018 51 T HN 0.310 nan 8.240 nan 0.000 0.521 52 K N 2.254 122.520 120.400 -0.223 0.000 3.117 52 K HA -0.127 4.187 4.320 -0.011 0.000 0.269 52 K C -0.200 176.367 176.600 -0.056 0.000 1.098 52 K CA 0.888 57.087 56.287 -0.147 0.000 0.785 52 K CB -2.130 30.395 32.500 0.042 0.000 1.242 52 K HN 0.686 nan 8.250 nan 0.000 0.491 53 T N -3.390 111.063 114.554 -0.167 0.000 2.926 53 T HA 0.764 5.108 4.350 -0.011 0.000 0.289 53 T C 0.643 175.365 174.700 0.036 0.000 1.054 53 T CA -0.077 62.005 62.100 -0.029 0.000 1.015 53 T CB 2.431 71.271 68.868 -0.046 0.000 1.167 53 T HN 0.658 nan 8.240 nan 0.000 0.526 54 G N -0.783 108.101 108.800 0.140 0.000 2.782 54 G HA2 0.412 4.365 3.960 -0.011 0.000 0.228 54 G HA3 0.412 4.365 3.960 -0.011 0.000 0.228 54 G C 0.285 175.466 174.900 0.470 0.000 1.372 54 G CA 0.062 45.286 45.100 0.207 0.000 0.862 54 G HN 2.804 nan 8.290 nan 0.000 0.547 55 G N -2.063 106.951 108.800 0.357 0.000 2.434 55 G HA2 0.403 4.357 3.960 -0.011 0.000 0.671 55 G HA3 0.403 4.357 3.960 -0.011 0.000 0.671 55 G C -2.483 172.408 174.900 -0.015 0.000 1.280 55 G CA 0.407 45.686 45.100 0.298 0.000 0.975 55 G HN 1.446 nan 8.290 nan 0.000 0.510 56 P HA 0.322 nan 4.420 nan 0.000 0.238 56 P C -0.521 176.212 177.300 -0.946 0.000 1.729 56 P CA 0.346 63.112 63.100 -0.557 0.000 1.055 56 P CB -0.919 30.488 31.700 -0.489 0.000 1.980 57 F N 0.420 120.400 119.950 0.049 0.000 2.818 57 F HA 0.387 4.908 4.527 -0.009 0.000 0.369 57 F C 1.690 177.527 175.800 0.062 0.000 1.327 57 F CA -0.365 57.660 58.000 0.042 0.000 1.211 57 F CB 0.071 39.092 39.000 0.035 0.000 1.036 57 F HN 0.278 nan 8.300 nan 0.000 0.510 58 G N 0.405 109.312 108.800 0.180 0.000 2.205 58 G HA2 -0.446 3.508 3.960 -0.011 0.000 0.269 58 G HA3 -0.446 3.508 3.960 -0.011 0.000 0.269 58 G C 1.354 176.354 174.900 0.165 0.000 0.977 58 G CA 1.224 46.459 45.100 0.225 0.000 0.652 58 G HN 0.508 nan 8.290 nan 0.000 0.539 59 T N -1.692 112.894 114.554 0.053 0.000 2.995 59 T HA 0.165 4.509 4.350 -0.011 0.000 0.269 59 T C 2.289 176.954 174.700 -0.058 0.000 1.091 59 T CA 1.138 63.121 62.100 -0.195 0.000 1.128 59 T CB -0.001 68.722 68.868 -0.242 0.000 0.891 59 T HN 0.571 nan 8.240 nan 0.000 0.492 60 I N 1.987 122.595 120.570 0.063 0.000 2.423 60 I HA -0.217 3.946 4.170 -0.011 0.000 0.254 60 I C 2.414 178.575 176.117 0.073 0.000 1.151 60 I CA 1.616 62.938 61.300 0.036 0.000 1.421 60 I CB -0.154 37.853 38.000 0.011 0.000 1.079 60 I HN 0.401 nan 8.210 nan 0.000 0.431 61 K N -0.468 120.044 120.400 0.187 0.000 2.504 61 K HA -0.086 4.228 4.320 -0.011 0.000 0.195 61 K C 0.501 177.162 176.600 0.100 0.000 1.036 61 K CA 0.514 56.885 56.287 0.141 0.000 0.984 61 K CB -0.411 32.164 32.500 0.125 0.000 0.788 61 K HN 0.424 nan 8.250 nan 0.000 0.488 62 H N 1.050 120.090 119.070 -0.051 0.000 2.732 62 H HA -0.014 4.535 4.556 -0.011 0.000 0.351 62 H C 0.567 175.855 175.328 -0.067 0.000 1.090 62 H CA -0.458 55.554 56.048 -0.059 0.000 1.431 62 H CB 1.544 31.277 29.762 -0.050 0.000 1.447 62 H HN 0.136 nan 8.280 nan 0.000 0.582 63 Q N 2.826 122.636 119.800 0.017 0.000 2.096 63 Q HA -0.142 4.192 4.340 -0.011 0.000 0.204 63 Q C 2.250 178.249 176.000 -0.001 0.000 0.982 63 Q CA 1.892 57.693 55.803 -0.003 0.000 0.850 63 Q CB -0.298 28.431 28.738 -0.015 0.000 0.901 63 Q HN 0.813 nan 8.270 nan 0.000 0.422 64 A N 0.151 122.987 122.820 0.026 0.000 1.883 64 A HA -0.261 4.052 4.320 -0.011 0.000 0.217 64 A C 2.022 179.531 177.584 -0.125 0.000 1.186 64 A CA 1.880 53.931 52.037 0.022 0.000 0.624 64 A CB -0.672 18.371 19.000 0.072 0.000 0.822 64 A HN 0.530 nan 8.150 nan 0.000 0.444 65 E N -0.464 119.598 120.200 -0.230 0.000 2.158 65 E HA -0.026 4.317 4.350 -0.011 0.000 0.191 65 E C 1.834 178.118 176.600 -0.526 0.000 0.982 65 E CA 0.435 56.438 56.400 -0.662 0.000 0.823 65 E CB -0.152 29.340 29.700 -0.347 0.000 0.766 65 E HN 0.601 nan 8.360 nan 0.000 0.468 66 L N 0.304 121.409 121.223 -0.196 0.000 2.275 66 L HA -0.074 4.260 4.340 -0.011 0.000 0.215 66 L C 2.275 179.118 176.870 -0.045 0.000 1.119 66 L CA 0.711 55.496 54.840 -0.090 0.000 0.790 66 L CB -0.217 41.821 42.059 -0.035 0.000 0.919 66 L HN 0.213 nan 8.230 nan 0.000 0.443 67 A N -1.731 121.063 122.820 -0.043 0.000 2.206 67 A HA -0.056 4.257 4.320 -0.011 0.000 0.211 67 A C 0.593 178.274 177.584 0.161 0.000 1.158 67 A CA 0.003 52.074 52.037 0.056 0.000 0.761 67 A CB -0.747 18.298 19.000 0.074 0.000 0.801 67 A HN 0.419 nan 8.150 nan 0.000 0.473 68 H N -1.052 118.037 119.070 0.031 0.000 2.886 68 H HA 0.201 4.751 4.556 -0.011 0.000 0.329 68 H C 1.733 177.087 175.328 0.044 0.000 1.044 68 H CA -0.337 55.727 56.048 0.027 0.000 1.456 68 H CB 1.050 30.817 29.762 0.008 0.000 1.464 68 H HN 0.293 nan 8.280 nan 0.000 0.573 69 G N 2.719 111.614 108.800 0.158 0.000 2.503 69 G HA2 -0.370 3.584 3.960 -0.011 0.000 0.221 69 G HA3 -0.370 3.584 3.960 -0.011 0.000 0.221 69 G C 1.741 176.730 174.900 0.148 0.000 1.131 69 G CA 0.840 46.013 45.100 0.122 0.000 0.756 69 G HN 0.712 nan 8.290 nan 0.000 0.572 70 A N 0.636 123.549 122.820 0.155 0.000 2.067 70 A HA 0.013 4.327 4.320 -0.011 0.000 0.219 70 A C 1.970 179.735 177.584 0.301 0.000 1.158 70 A CA 1.400 53.551 52.037 0.191 0.000 0.661 70 A CB -0.194 18.837 19.000 0.051 0.000 0.801 70 A HN 0.335 nan 8.150 nan 0.000 0.452 71 N N 1.005 119.846 118.700 0.235 0.000 2.370 71 N HA 0.005 4.739 4.740 -0.011 0.000 0.198 71 N C -0.340 175.240 175.510 0.117 0.000 1.156 71 N CA -0.087 53.088 53.050 0.209 0.000 0.839 71 N CB -0.322 38.241 38.487 0.128 0.000 0.989 71 N HN 0.356 nan 8.380 nan 0.000 0.468 72 N N 0.797 119.574 118.700 0.127 0.000 2.365 72 N HA -0.017 4.717 4.740 -0.011 0.000 0.265 72 N C 1.283 176.829 175.510 0.060 0.000 1.288 72 N CA 1.312 54.415 53.050 0.089 0.000 0.869 72 N CB 0.537 39.087 38.487 0.105 0.000 1.071 72 N HN 0.409 nan 8.380 nan 0.000 0.480 73 G N 2.348 111.163 108.800 0.025 0.000 2.217 73 G HA2 -0.263 3.691 3.960 -0.011 0.000 0.246 73 G HA3 -0.263 3.691 3.960 -0.011 0.000 0.246 73 G C 1.016 175.900 174.900 -0.026 0.000 0.990 73 G CA 0.080 45.175 45.100 -0.009 0.000 0.627 73 G HN 0.538 nan 8.290 nan 0.000 0.522 74 L N 1.743 122.951 121.223 -0.025 0.000 2.376 74 L HA 0.037 4.371 4.340 -0.011 0.000 0.219 74 L C 2.802 179.646 176.870 -0.043 0.000 1.133 74 L CA 1.449 56.257 54.840 -0.054 0.000 0.816 74 L CB -0.433 41.582 42.059 -0.074 0.000 0.933 74 L HN 0.568 nan 8.230 nan 0.000 0.449 75 D N 1.171 121.559 120.400 -0.020 0.000 2.149 75 D HA -0.289 4.345 4.640 -0.011 0.000 0.198 75 D C 2.019 178.321 176.300 0.003 0.000 0.990 75 D CA 1.726 55.722 54.000 -0.007 0.000 0.839 75 D CB -0.414 40.386 40.800 0.001 0.000 0.948 75 D HN 0.580 nan 8.370 nan 0.000 0.460 76 I N -0.836 119.733 120.570 -0.003 0.000 2.394 76 I HA -0.065 4.099 4.170 -0.011 0.000 0.251 76 I C 2.356 178.490 176.117 0.028 0.000 1.136 76 I CA 1.167 62.474 61.300 0.012 0.000 1.425 76 I CB -0.125 37.873 38.000 -0.003 0.000 1.079 76 I HN -0.016 nan 8.210 nan 0.000 0.425 77 A N 1.165 123.985 122.820 0.001 0.000 1.873 77 A HA -0.083 4.231 4.320 -0.011 0.000 0.215 77 A C 2.344 179.943 177.584 0.025 0.000 1.186 77 A CA 2.001 54.039 52.037 0.002 0.000 0.616 77 A CB -1.133 17.828 19.000 -0.066 0.000 0.823 77 A HN 0.364 nan 8.150 nan 0.000 0.442 78 V N 0.135 120.048 119.914 -0.002 0.000 2.255 78 V HA -0.289 3.825 4.120 -0.011 0.000 0.247 78 V C 2.673 178.852 176.094 0.142 0.000 1.051 78 V CA 2.434 64.778 62.300 0.074 0.000 1.018 78 V CB -0.823 31.032 31.823 0.054 0.000 0.641 78 V HN 0.682 nan 8.190 nan 0.000 0.445 79 R N -0.444 120.114 120.500 0.095 0.000 2.105 79 R HA -0.142 4.192 4.340 -0.011 0.000 0.239 79 R C 2.297 178.666 176.300 0.116 0.000 1.135 79 R CA 1.516 57.672 56.100 0.094 0.000 0.967 79 R CB -0.296 30.043 30.300 0.065 0.000 0.861 79 R HN 0.459 nan 8.270 nan 0.000 0.442 80 L N 0.353 121.660 121.223 0.140 0.000 2.017 80 L HA -0.200 4.134 4.340 -0.011 0.000 0.208 80 L C 2.246 179.205 176.870 0.148 0.000 1.073 80 L CA 1.339 56.307 54.840 0.213 0.000 0.745 80 L CB -0.226 41.995 42.059 0.271 0.000 0.894 80 L HN 0.301 nan 8.230 nan 0.000 0.432 81 L N -1.119 120.200 121.223 0.160 0.000 2.313 81 L HA -0.134 4.200 4.340 -0.011 0.000 0.214 81 L C 2.381 179.349 176.870 0.163 0.000 1.119 81 L CA 0.223 55.163 54.840 0.166 0.000 0.809 81 L CB -0.391 41.914 42.059 0.411 0.000 0.933 81 L HN 0.213 nan 8.230 nan 0.000 0.449 82 E N 1.026 121.321 120.200 0.159 0.000 2.086 82 E HA -0.214 4.130 4.350 -0.011 0.000 0.200 82 E C -0.540 176.047 176.600 -0.023 0.000 1.012 82 E CA 1.904 58.360 56.400 0.092 0.000 0.812 82 E CB -1.052 28.714 29.700 0.110 0.000 0.743 82 E HN 0.243 nan 8.360 nan 0.000 0.453 83 P HA -0.149 nan 4.420 nan 0.000 0.216 83 P C 1.029 178.256 177.300 -0.123 0.000 1.150 83 P CA 1.283 64.334 63.100 -0.082 0.000 0.843 83 P CB 0.020 31.673 31.700 -0.078 0.000 0.787 84 I N -0.817 119.667 120.570 -0.143 0.000 2.233 84 I HA -0.162 4.002 4.170 -0.011 0.000 0.243 84 I C 2.253 178.324 176.117 -0.076 0.000 1.093 84 I CA 1.441 62.706 61.300 -0.058 0.000 1.380 84 I CB -0.980 37.022 38.000 0.004 0.000 1.067 84 I HN -0.204 nan 8.210 nan 0.000 0.413 85 K N 1.345 121.553 120.400 -0.320 0.000 2.113 85 K HA -0.197 4.116 4.320 -0.011 0.000 0.208 85 K C 1.913 178.267 176.600 -0.410 0.000 1.047 85 K CA 1.655 57.481 56.287 -0.767 0.000 0.928 85 K CB -0.318 31.647 32.500 -0.890 0.000 0.716 85 K HN 0.380 nan 8.250 nan 0.000 0.446 86 E N -0.022 120.026 120.200 -0.252 0.000 2.204 86 E HA -0.197 4.147 4.350 -0.011 0.000 0.195 86 E C 1.763 178.210 176.600 -0.256 0.000 0.990 86 E CA 1.047 57.326 56.400 -0.201 0.000 0.821 86 E CB 0.006 29.629 29.700 -0.129 0.000 0.750 86 E HN 0.516 nan 8.360 nan 0.000 0.477 87 Q N -0.722 118.869 119.800 -0.347 0.000 2.472 87 Q HA -0.011 4.323 4.340 -0.011 0.000 0.208 87 Q C -0.165 175.281 176.000 -0.924 0.000 0.958 87 Q CA 0.429 55.864 55.803 -0.613 0.000 0.932 87 Q CB 0.295 28.584 28.738 -0.747 0.000 1.007 87 Q HN 0.164 nan 8.270 nan 0.000 0.508 88 F N 0.379 120.163 119.950 -0.276 0.000 2.564 88 F HA 0.268 4.789 4.527 -0.011 0.000 0.329 88 F C -1.794 173.809 175.800 -0.329 0.000 1.458 88 F CA -2.149 55.673 58.000 -0.298 0.000 1.117 88 F CB 1.241 40.038 39.000 -0.337 0.000 1.383 88 F HN -0.073 nan 8.300 nan 0.000 0.571 89 P HA -0.112 nan 4.420 nan 0.000 0.225 89 P C 1.591 178.835 177.300 -0.093 0.000 1.148 89 P CA 1.285 64.308 63.100 -0.129 0.000 0.779 89 P CB 0.616 32.258 31.700 -0.096 0.000 0.780 90 I N -0.589 119.927 120.570 -0.090 0.000 2.353 90 I HA -0.072 4.092 4.170 -0.011 0.000 0.248 90 I C 0.955 176.972 176.117 -0.166 0.000 1.119 90 I CA 0.590 61.840 61.300 -0.083 0.000 1.417 90 I CB -0.099 37.837 38.000 -0.107 0.000 1.078 90 I HN -0.234 nan 8.210 nan 0.000 0.421 91 V N 2.019 121.756 119.914 -0.295 0.000 2.614 91 V HA 0.056 4.170 4.120 -0.011 0.000 0.291 91 V C 0.606 176.606 176.094 -0.157 0.000 1.049 91 V CA -0.530 61.564 62.300 -0.344 0.000 1.038 91 V CB 1.096 32.697 31.823 -0.370 0.000 0.980 91 V HN 0.373 nan 8.190 nan 0.000 0.481 92 S N 3.462 119.192 115.700 0.049 0.000 2.603 92 S HA 0.280 4.743 4.470 -0.011 0.000 0.268 92 S C 0.633 175.184 174.600 -0.080 0.000 1.317 92 S CA -0.312 57.915 58.200 0.044 0.000 1.012 92 S CB 0.353 63.654 63.200 0.168 0.000 0.926 92 S HN 0.508 nan 8.310 nan 0.000 0.539 93 Y N 1.277 121.526 120.300 -0.085 0.000 2.224 93 Y HA -0.070 4.472 4.550 -0.012 0.000 0.289 93 Y C 2.781 178.544 175.900 -0.227 0.000 1.146 93 Y CA 1.610 59.543 58.100 -0.278 0.000 1.182 93 Y CB -1.008 37.282 38.460 -0.283 0.000 0.983 93 Y HN 0.882 nan 8.280 nan 0.000 0.524 94 A N 0.387 123.263 122.820 0.094 0.000 1.849 94 A HA -0.262 4.051 4.320 -0.011 0.000 0.217 94 A C 1.971 179.571 177.584 0.027 0.000 1.202 94 A CA 2.344 54.409 52.037 0.046 0.000 0.629 94 A CB -0.956 18.067 19.000 0.038 0.000 0.834 94 A HN 0.361 nan 8.150 nan 0.000 0.447 95 D N -1.408 119.036 120.400 0.074 0.000 2.097 95 D HA -0.123 4.511 4.640 -0.011 0.000 0.195 95 D C 1.634 178.044 176.300 0.183 0.000 0.989 95 D CA 1.246 55.373 54.000 0.213 0.000 0.827 95 D CB -0.472 40.521 40.800 0.322 0.000 0.966 95 D HN 0.400 nan 8.370 nan 0.000 0.456 96 F N 0.808 120.688 119.950 -0.117 0.000 2.065 96 F HA -0.303 4.218 4.527 -0.010 0.000 0.298 96 F C 2.093 177.854 175.800 -0.065 0.000 1.112 96 F CA 1.443 59.311 58.000 -0.220 0.000 1.212 96 F CB -0.587 38.167 39.000 -0.408 0.000 0.975 96 F HN -0.027 nan 8.300 nan 0.000 0.476 97 Y N 0.425 120.693 120.300 -0.052 0.000 2.224 97 Y HA -0.195 4.350 4.550 -0.008 0.000 0.289 97 Y C 2.588 178.415 175.900 -0.122 0.000 1.146 97 Y CA 1.163 59.187 58.100 -0.126 0.000 1.182 97 Y CB -1.315 37.173 38.460 0.047 0.000 0.983 97 Y HN 0.185 nan 8.280 nan 0.000 0.524 98 Q N -0.617 119.255 119.800 0.121 0.000 2.119 98 Q HA -0.113 4.220 4.340 -0.011 0.000 0.201 98 Q C 2.475 178.490 176.000 0.025 0.000 0.972 98 Q CA 0.757 56.644 55.803 0.141 0.000 0.847 98 Q CB -0.800 28.075 28.738 0.227 0.000 0.903 98 Q HN 0.448 nan 8.270 nan 0.000 0.433 99 L N 0.663 121.737 121.223 -0.248 0.000 2.093 99 L HA -0.026 4.308 4.340 -0.011 0.000 0.208 99 L C 2.057 178.672 176.870 -0.424 0.000 1.085 99 L CA 1.893 56.334 54.840 -0.665 0.000 0.755 99 L CB -0.842 40.680 42.059 -0.894 0.000 0.904 99 L HN 0.107 nan 8.230 nan 0.000 0.435 100 A N -0.493 122.093 122.820 -0.389 0.000 1.902 100 A HA -0.078 4.235 4.320 -0.011 0.000 0.217 100 A C 2.348 179.844 177.584 -0.146 0.000 1.181 100 A CA 1.555 53.409 52.037 -0.305 0.000 0.623 100 A CB -1.570 17.228 19.000 -0.337 0.000 0.818 100 A HN 0.514 nan 8.150 nan 0.000 0.443 101 G N -0.633 108.132 108.800 -0.058 0.000 2.418 101 G HA2 -0.121 3.833 3.960 -0.011 0.000 0.217 101 G HA3 -0.121 3.833 3.960 -0.011 0.000 0.217 101 G C 1.503 176.430 174.900 0.046 0.000 1.158 101 G CA 1.239 46.379 45.100 0.066 0.000 0.771 101 G HN 0.324 nan 8.290 nan 0.000 0.545 102 V N 0.376 120.258 119.914 -0.053 0.000 2.427 102 V HA -0.145 3.969 4.120 -0.011 0.000 0.248 102 V C 3.003 178.958 176.094 -0.233 0.000 1.051 102 V CA 1.356 63.526 62.300 -0.217 0.000 1.048 102 V CB -0.165 31.537 31.823 -0.201 0.000 0.666 102 V HN 0.247 nan 8.190 nan 0.000 0.456 103 V N 0.225 120.015 119.914 -0.205 0.000 2.427 103 V HA -0.213 3.901 4.120 -0.011 0.000 0.248 103 V C 2.696 178.702 176.094 -0.147 0.000 1.051 103 V CA 1.791 63.982 62.300 -0.182 0.000 1.048 103 V CB -0.995 30.724 31.823 -0.173 0.000 0.666 103 V HN 0.556 nan 8.190 nan 0.000 0.456 104 A N -0.223 122.530 122.820 -0.111 0.000 1.940 104 A HA -0.182 4.132 4.320 -0.011 0.000 0.219 104 A C 2.387 179.892 177.584 -0.131 0.000 1.176 104 A CA 2.237 54.230 52.037 -0.074 0.000 0.631 104 A CB -0.635 18.356 19.000 -0.015 0.000 0.814 104 A HN 0.352 nan 8.150 nan 0.000 0.446 105 V N -0.290 119.487 119.914 -0.228 0.000 2.379 105 V HA -0.222 3.891 4.120 -0.011 0.000 0.245 105 V C 2.504 178.310 176.094 -0.481 0.000 1.044 105 V CA 2.141 64.150 62.300 -0.486 0.000 1.036 105 V CB -0.614 30.826 31.823 -0.638 0.000 0.664 105 V HN 0.757 nan 8.190 nan 0.000 0.453 106 E N 0.094 120.086 120.200 -0.347 0.000 2.051 106 E HA -0.221 4.123 4.350 -0.011 0.000 0.192 106 E C 2.250 178.742 176.600 -0.179 0.000 0.991 106 E CA 1.511 57.749 56.400 -0.270 0.000 0.799 106 E CB -0.028 29.543 29.700 -0.216 0.000 0.748 106 E HN 0.406 nan 8.360 nan 0.000 0.449 107 I N 1.558 122.047 120.570 -0.137 0.000 2.361 107 I HA -0.201 3.963 4.170 -0.011 0.000 0.251 107 I C 2.531 178.617 176.117 -0.053 0.000 1.133 107 I CA 1.755 63.007 61.300 -0.079 0.000 1.413 107 I CB -1.584 36.381 38.000 -0.059 0.000 1.073 107 I HN 0.277 nan 8.210 nan 0.000 0.424 108 T N -1.891 112.627 114.554 -0.059 0.000 3.148 108 T HA 0.299 4.642 4.350 -0.011 0.000 0.253 108 T C 1.434 176.162 174.700 0.047 0.000 1.134 108 T CA 0.552 62.661 62.100 0.014 0.000 1.051 108 T CB -0.021 68.890 68.868 0.071 0.000 0.959 108 T HN 0.516 nan 8.240 nan 0.000 0.525 109 G N 0.104 108.888 108.800 -0.026 0.000 2.144 109 G HA2 -0.028 3.925 3.960 -0.011 0.000 0.218 109 G HA3 -0.028 3.925 3.960 -0.011 0.000 0.218 109 G C 0.389 175.260 174.900 -0.049 0.000 0.988 109 G CA -0.322 44.793 45.100 0.024 0.000 0.659 109 G HN 0.972 nan 8.290 nan 0.000 0.522 110 G N 0.148 108.715 108.800 -0.389 0.000 2.588 110 G HA2 0.693 4.647 3.960 -0.011 0.000 0.281 110 G HA3 0.693 4.647 3.960 -0.011 0.000 0.281 110 G C -1.467 172.919 174.900 -0.858 0.000 1.236 110 G CA -0.457 44.038 45.100 -1.009 0.000 0.969 110 G HN 0.281 nan 8.290 nan 0.000 0.504 111 P HA 0.176 nan 4.420 nan 0.000 0.272 111 P C -0.794 176.257 177.300 -0.414 0.000 1.230 111 P CA -0.142 62.613 63.100 -0.575 0.000 0.788 111 P CB 1.044 32.435 31.700 -0.516 0.000 0.949 112 E N 0.519 120.568 120.200 -0.253 0.000 1.996 112 E HA 0.227 4.571 4.350 -0.011 0.000 0.280 112 E C -0.499 175.982 176.600 -0.198 0.000 1.092 112 E CA -0.344 55.927 56.400 -0.215 0.000 0.862 112 E CB 0.101 29.715 29.700 -0.143 0.000 1.066 112 E HN 0.125 nan 8.360 nan 0.000 0.396 113 V N 5.738 125.502 119.914 -0.250 0.000 2.488 113 V HA 0.191 4.304 4.120 -0.011 0.000 0.277 113 V C -1.867 174.140 176.094 -0.146 0.000 1.046 113 V CA -1.750 60.419 62.300 -0.218 0.000 0.986 113 V CB 0.674 32.270 31.823 -0.378 0.000 0.989 113 V HN 0.581 nan 8.190 nan 0.000 0.475 114 P HA 0.251 nan 4.420 nan 0.000 0.271 114 P C -1.016 176.176 177.300 -0.180 0.000 1.218 114 P CA -0.006 63.002 63.100 -0.153 0.000 0.780 114 P CB 0.336 31.968 31.700 -0.113 0.000 0.901 115 F N 2.616 122.276 119.950 -0.482 0.000 2.551 115 F HA 0.486 5.007 4.527 -0.010 0.000 0.316 115 F C -0.749 174.638 175.800 -0.689 0.000 1.089 115 F CA -0.542 57.204 58.000 -0.423 0.000 0.915 115 F CB 1.571 40.425 39.000 -0.243 0.000 1.186 115 F HN 0.370 nan 8.300 nan 0.000 0.456 116 H N 5.029 123.521 119.070 -0.962 0.000 2.840 116 H HA 0.386 4.935 4.556 -0.010 0.000 0.340 116 H C -2.585 172.265 175.328 -0.797 0.000 1.004 116 H CA -1.623 54.006 56.048 -0.697 0.000 1.288 116 H CB 1.650 30.929 29.762 -0.805 0.000 1.607 116 H HN 0.359 nan 8.280 nan 0.000 0.522 117 P HA 0.294 nan 4.420 nan 0.000 0.279 117 P C 0.580 177.913 177.300 0.055 0.000 1.276 117 P CA -0.095 62.960 63.100 -0.075 0.000 0.801 117 P CB 1.470 33.354 31.700 0.307 0.000 1.127 118 G N -0.657 108.132 108.800 -0.019 0.000 2.273 118 G HA2 -0.129 3.825 3.960 -0.011 0.000 0.162 118 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.162 118 G C 0.138 175.094 174.900 0.094 0.000 1.006 118 G CA -0.564 44.575 45.100 0.065 0.000 0.704 118 G HN 0.504 nan 8.290 nan 0.000 0.487 119 R N 1.120 121.479 120.500 -0.235 0.000 2.543 119 R HA 0.489 4.823 4.340 -0.011 0.000 0.277 119 R C -0.040 176.321 176.300 0.102 0.000 1.074 119 R CA 0.191 56.179 56.100 -0.188 0.000 1.076 119 R CB 0.707 30.741 30.300 -0.442 0.000 0.993 119 R HN 0.371 nan 8.270 nan 0.000 0.459 120 E N 1.409 121.760 120.200 0.253 0.000 2.214 120 E HA 0.111 4.455 4.350 -0.011 0.000 0.274 120 E C -0.974 175.785 176.600 0.264 0.000 0.977 120 E CA -0.829 55.693 56.400 0.204 0.000 0.827 120 E CB 1.339 31.118 29.700 0.132 0.000 1.130 120 E HN 0.371 nan 8.360 nan 0.000 0.394 121 D N 2.499 123.021 120.400 0.202 0.000 2.317 121 D HA 0.120 4.754 4.640 -0.011 0.000 0.252 121 D C -0.450 175.939 176.300 0.147 0.000 1.174 121 D CA 0.187 54.311 54.000 0.207 0.000 0.866 121 D CB 0.681 41.606 40.800 0.209 0.000 1.127 121 D HN 0.062 nan 8.370 nan 0.000 0.467 122 K N 3.442 123.923 120.400 0.136 0.000 2.143 122 K HA 0.208 4.522 4.320 -0.011 0.000 0.272 122 K C -1.298 175.319 176.600 0.029 0.000 1.001 122 K CA -1.467 54.850 56.287 0.049 0.000 0.915 122 K CB 1.672 34.169 32.500 -0.005 0.000 1.047 122 K HN 0.171 nan 8.250 nan 0.000 0.458 123 P HA -0.149 nan 4.420 nan 0.000 0.216 123 P C -0.431 176.893 177.300 0.041 0.000 1.153 123 P CA 1.331 64.480 63.100 0.082 0.000 0.848 123 P CB 0.387 32.130 31.700 0.071 0.000 0.787 124 E N 0.410 120.598 120.200 -0.020 0.000 2.191 124 E HA 0.370 4.714 4.350 -0.011 0.000 0.278 124 E C -2.369 174.173 176.600 -0.096 0.000 0.972 124 E CA -2.428 53.952 56.400 -0.034 0.000 0.804 124 E CB 1.049 30.753 29.700 0.007 0.000 1.110 124 E HN 0.151 nan 8.360 nan 0.000 0.394 125 P HA 0.165 nan 4.420 nan 0.000 0.276 125 P C -2.469 174.839 177.300 0.013 0.000 1.244 125 P CA -1.168 61.881 63.100 -0.085 0.000 0.801 125 P CB 0.147 31.800 31.700 -0.078 0.000 1.006 126 P HA 0.263 nan 4.420 nan 0.000 0.276 126 P C -2.491 174.868 177.300 0.099 0.000 1.252 126 P CA -1.580 61.554 63.100 0.055 0.000 0.802 126 P CB -0.572 31.158 31.700 0.049 0.000 1.035 127 P HA 0.150 nan 4.420 nan 0.000 0.274 127 P C -0.132 177.081 177.300 -0.145 0.000 1.246 127 P CA -0.084 63.002 63.100 -0.022 0.000 0.795 127 P CB 0.810 32.485 31.700 -0.041 0.000 1.006 128 E N -0.584 119.393 120.200 -0.372 0.000 2.373 128 E HA 0.358 4.702 4.350 -0.011 0.000 0.263 128 E C 0.740 177.184 176.600 -0.260 0.000 1.073 128 E CA 0.124 56.162 56.400 -0.604 0.000 0.894 128 E CB -0.137 29.109 29.700 -0.756 0.000 1.008 128 E HN 0.771 nan 8.360 nan 0.000 0.420 129 G N 2.979 111.660 108.800 -0.199 0.000 2.163 129 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.213 129 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.213 129 G C 0.793 175.658 174.900 -0.058 0.000 0.991 129 G CA 0.337 45.383 45.100 -0.089 0.000 0.653 129 G HN 0.610 nan 8.290 nan 0.000 0.518 130 R N -0.563 119.880 120.500 -0.094 0.000 2.173 130 R HA 0.332 4.666 4.340 -0.011 0.000 0.208 130 R C 1.211 177.434 176.300 -0.128 0.000 1.035 130 R CA 0.176 56.215 56.100 -0.101 0.000 1.004 130 R CB 0.085 30.315 30.300 -0.116 0.000 0.917 130 R HN 0.400 nan 8.270 nan 0.000 0.462 131 L N 3.331 124.462 121.223 -0.153 0.000 2.417 131 L HA 0.212 4.546 4.340 -0.011 0.000 0.268 131 L C -1.798 175.089 176.870 0.029 0.000 1.158 131 L CA -2.098 52.629 54.840 -0.188 0.000 0.819 131 L CB 0.261 42.092 42.059 -0.380 0.000 1.112 131 L HN -0.079 nan 8.230 nan 0.000 0.458 132 P HA -0.052 nan 4.420 nan 0.000 0.266 132 P C -1.060 176.477 177.300 0.396 0.000 1.195 132 P CA -0.132 63.195 63.100 0.378 0.000 0.768 132 P CB 0.721 32.684 31.700 0.438 0.000 0.838 133 D N 1.766 122.447 120.400 0.469 0.000 2.313 133 D HA 0.260 4.893 4.640 -0.011 0.000 0.239 133 D C 1.175 177.595 176.300 0.199 0.000 1.142 133 D CA -0.447 53.669 54.000 0.192 0.000 0.847 133 D CB 1.321 42.068 40.800 -0.088 0.000 1.082 133 D HN 0.296 nan 8.370 nan 0.000 0.480 134 A N 2.855 125.803 122.820 0.212 0.000 2.070 134 A HA -0.142 4.172 4.320 -0.011 0.000 0.220 134 A C 1.857 179.524 177.584 0.138 0.000 1.159 134 A CA 1.848 53.972 52.037 0.144 0.000 0.656 134 A CB -0.504 18.480 19.000 -0.026 0.000 0.800 134 A HN 0.650 nan 8.150 nan 0.000 0.453 135 T N -2.835 111.824 114.554 0.175 0.000 3.148 135 T HA 0.197 4.541 4.350 -0.011 0.000 0.253 135 T C 0.721 175.472 174.700 0.085 0.000 1.134 135 T CA 0.239 62.434 62.100 0.157 0.000 1.051 135 T CB -0.100 68.863 68.868 0.158 0.000 0.959 135 T HN 0.425 nan 8.240 nan 0.000 0.525 136 K N -0.045 120.387 120.400 0.053 0.000 2.267 136 K HA 0.697 5.010 4.320 -0.011 0.000 0.236 136 K C 0.572 177.255 176.600 0.139 0.000 1.030 136 K CA -0.935 55.374 56.287 0.037 0.000 0.930 136 K CB 1.479 33.874 32.500 -0.173 0.000 1.182 136 K HN 0.211 nan 8.250 nan 0.000 0.474 137 G N -0.666 108.234 108.800 0.166 0.000 3.212 137 G HA2 0.136 4.089 3.960 -0.011 0.000 0.188 137 G HA3 0.136 4.089 3.960 -0.011 0.000 0.188 137 G C 0.559 175.606 174.900 0.245 0.000 1.254 137 G CA -0.404 44.810 45.100 0.191 0.000 0.957 137 G HN 0.479 nan 8.290 nan 0.000 0.596 138 S N 0.406 116.249 115.700 0.238 0.000 2.393 138 S HA -0.228 4.236 4.470 -0.011 0.000 0.235 138 S C 1.950 176.692 174.600 0.236 0.000 1.061 138 S CA 2.318 60.688 58.200 0.283 0.000 1.129 138 S CB -0.485 62.810 63.200 0.159 0.000 1.011 138 S HN 0.595 nan 8.310 nan 0.000 0.436 139 D N -0.061 120.444 120.400 0.175 0.000 2.126 139 D HA -0.148 4.485 4.640 -0.011 0.000 0.190 139 D C 1.792 178.215 176.300 0.206 0.000 1.001 139 D CA 1.405 55.499 54.000 0.156 0.000 0.841 139 D CB -0.606 40.272 40.800 0.130 0.000 0.949 139 D HN 0.561 nan 8.370 nan 0.000 0.446 140 H N -0.239 118.914 119.070 0.137 0.000 2.353 140 H HA -0.093 4.456 4.556 -0.011 0.000 0.300 140 H C 2.016 177.466 175.328 0.204 0.000 1.090 140 H CA 0.812 56.949 56.048 0.149 0.000 1.327 140 H CB -0.050 29.797 29.762 0.141 0.000 1.383 140 H HN 0.036 nan 8.280 nan 0.000 0.508 141 L N 1.090 122.454 121.223 0.234 0.000 2.046 141 L HA -0.151 4.182 4.340 -0.011 0.000 0.208 141 L C 2.780 179.813 176.870 0.271 0.000 1.077 141 L CA 1.442 56.432 54.840 0.250 0.000 0.747 141 L CB -0.624 41.548 42.059 0.188 0.000 0.896 141 L HN 0.200 nan 8.230 nan 0.000 0.432 142 R N -0.780 119.864 120.500 0.239 0.000 2.115 142 R HA -0.117 4.217 4.340 -0.011 0.000 0.226 142 R C 1.744 178.133 176.300 0.149 0.000 1.100 142 R CA 1.036 57.264 56.100 0.214 0.000 0.980 142 R CB -0.276 30.130 30.300 0.177 0.000 0.875 142 R HN 0.386 nan 8.270 nan 0.000 0.445 143 D N 0.026 120.482 120.400 0.094 0.000 2.117 143 D HA -0.095 4.538 4.640 -0.011 0.000 0.198 143 D C 1.955 178.257 176.300 0.003 0.000 0.982 143 D CA 0.992 55.016 54.000 0.040 0.000 0.828 143 D CB -0.029 40.785 40.800 0.024 0.000 0.967 143 D HN -0.026 nan 8.370 nan 0.000 0.464 144 V N 0.377 120.263 119.914 -0.047 0.000 2.239 144 V HA -0.174 3.939 4.120 -0.011 0.000 0.242 144 V C 2.179 178.250 176.094 -0.038 0.000 1.038 144 V CA 1.298 63.537 62.300 -0.102 0.000 1.002 144 V CB -0.606 31.084 31.823 -0.222 0.000 0.641 144 V HN 0.037 nan 8.190 nan 0.000 0.449 145 F N 1.129 121.102 119.950 0.037 0.000 2.163 145 F HA 0.060 4.580 4.527 -0.012 0.000 0.297 145 F C 2.300 178.147 175.800 0.079 0.000 1.094 145 F CA 1.530 59.575 58.000 0.075 0.000 1.290 145 F CB -1.109 37.919 39.000 0.048 0.000 1.017 145 F HN 0.194 nan 8.300 nan 0.000 0.483 146 G N -0.203 108.755 108.800 0.263 0.000 2.473 146 G HA2 -0.090 3.863 3.960 -0.011 0.000 0.212 146 G HA3 -0.090 3.863 3.960 -0.011 0.000 0.212 146 G C 1.731 176.703 174.900 0.122 0.000 1.211 146 G CA 0.187 45.394 45.100 0.179 0.000 0.813 146 G HN 0.111 nan 8.290 nan 0.000 0.541 147 K N 0.759 121.213 120.400 0.090 0.000 2.001 147 K HA 0.079 4.393 4.320 -0.011 0.000 0.208 147 K C 2.909 179.530 176.600 0.035 0.000 1.048 147 K CA 1.128 57.448 56.287 0.055 0.000 0.932 147 K CB -0.335 32.188 32.500 0.038 0.000 0.715 147 K HN 0.241 nan 8.250 nan 0.000 0.437 148 A N 1.535 124.363 122.820 0.015 0.000 1.840 148 A HA -0.076 4.238 4.320 -0.011 0.000 0.214 148 A C 2.241 179.842 177.584 0.028 0.000 1.198 148 A CA 1.344 53.364 52.037 -0.029 0.000 0.608 148 A CB -0.451 18.509 19.000 -0.068 0.000 0.839 148 A HN 0.146 nan 8.150 nan 0.000 0.443 149 M N -1.693 117.963 119.600 0.094 0.000 2.254 149 M HA 0.108 4.582 4.480 -0.011 0.000 0.265 149 M C 1.407 177.861 176.300 0.257 0.000 1.066 149 M CA 1.127 56.564 55.300 0.229 0.000 1.123 149 M CB 0.022 32.713 32.600 0.151 0.000 1.388 149 M HN 0.707 nan 8.290 nan 0.000 0.425 150 G N 1.446 110.356 108.800 0.184 0.000 2.142 150 G HA2 -0.202 3.751 3.960 -0.011 0.000 0.225 150 G HA3 -0.202 3.751 3.960 -0.011 0.000 0.225 150 G C -0.123 174.866 174.900 0.147 0.000 1.015 150 G CA -0.339 44.858 45.100 0.161 0.000 0.716 150 G HN 0.342 nan 8.290 nan 0.000 0.508 151 L N 0.812 122.139 121.223 0.175 0.000 2.416 151 L HA 0.704 5.038 4.340 -0.011 0.000 0.262 151 L C 1.383 178.343 176.870 0.149 0.000 1.093 151 L CA -0.308 54.633 54.840 0.167 0.000 0.801 151 L CB 1.451 43.648 42.059 0.230 0.000 1.191 151 L HN 0.415 nan 8.230 nan 0.000 0.459 152 S N -1.373 114.397 115.700 0.118 0.000 2.652 152 S HA 0.161 4.624 4.470 -0.011 0.000 0.270 152 S C 0.404 175.078 174.600 0.123 0.000 1.243 152 S CA -0.685 57.582 58.200 0.112 0.000 0.999 152 S CB 1.409 64.664 63.200 0.091 0.000 0.973 152 S HN 0.583 nan 8.310 nan 0.000 0.544 153 D N 0.575 121.072 120.400 0.162 0.000 2.123 153 D HA -0.146 4.487 4.640 -0.011 0.000 0.196 153 D C 1.912 178.320 176.300 0.181 0.000 0.992 153 D CA 1.658 55.824 54.000 0.275 0.000 0.833 153 D CB -0.388 40.609 40.800 0.330 0.000 0.954 153 D HN 0.791 nan 8.370 nan 0.000 0.455 154 Q N 0.313 120.198 119.800 0.142 0.000 2.096 154 Q HA -0.179 4.155 4.340 -0.011 0.000 0.204 154 Q C 1.247 177.304 176.000 0.095 0.000 0.982 154 Q CA 1.478 57.360 55.803 0.132 0.000 0.850 154 Q CB 0.135 28.952 28.738 0.131 0.000 0.901 154 Q HN 0.192 nan 8.270 nan 0.000 0.422 155 D N 0.441 120.871 120.400 0.049 0.000 2.117 155 D HA -0.161 4.473 4.640 -0.011 0.000 0.197 155 D C 1.964 178.186 176.300 -0.131 0.000 0.987 155 D CA 1.159 55.157 54.000 -0.005 0.000 0.829 155 D CB -0.247 40.572 40.800 0.032 0.000 0.961 155 D HN 0.375 nan 8.370 nan 0.000 0.460 156 I N 0.769 121.190 120.570 -0.248 0.000 2.118 156 I HA -0.281 3.883 4.170 -0.011 0.000 0.241 156 I C 2.497 178.303 176.117 -0.517 0.000 1.070 156 I CA 0.900 61.810 61.300 -0.650 0.000 1.327 156 I CB -0.364 37.196 38.000 -0.734 0.000 1.034 156 I HN -0.092 nan 8.210 nan 0.000 0.405 157 V N 1.060 120.791 119.914 -0.306 0.000 2.295 157 V HA -0.309 3.805 4.120 -0.011 0.000 0.246 157 V C 2.735 178.983 176.094 0.257 0.000 1.049 157 V CA 2.048 64.326 62.300 -0.035 0.000 1.024 157 V CB -1.215 30.667 31.823 0.099 0.000 0.648 157 V HN 0.518 nan 8.190 nan 0.000 0.447 158 A N -0.094 122.896 122.820 0.283 0.000 1.883 158 A HA -0.177 4.136 4.320 -0.011 0.000 0.217 158 A C 2.224 179.989 177.584 0.300 0.000 1.186 158 A CA 1.990 54.235 52.037 0.347 0.000 0.624 158 A CB -0.628 18.459 19.000 0.144 0.000 0.822 158 A HN 0.513 nan 8.150 nan 0.000 0.444 159 L N -0.370 120.829 121.223 -0.039 0.000 2.141 159 L HA -0.125 4.209 4.340 -0.011 0.000 0.209 159 L C 2.677 179.348 176.870 -0.332 0.000 1.094 159 L CA 1.184 55.916 54.840 -0.180 0.000 0.763 159 L CB -0.339 41.536 42.059 -0.307 0.000 0.908 159 L HN 0.302 nan 8.230 nan 0.000 0.437 160 S N 0.154 115.601 115.700 -0.421 0.000 2.419 160 S HA -0.114 4.349 4.470 -0.011 0.000 0.233 160 S C 1.990 175.947 174.600 -1.071 0.000 1.016 160 S CA 1.081 58.853 58.200 -0.714 0.000 0.974 160 S CB -0.428 62.508 63.200 -0.440 0.000 0.786 160 S HN 0.622 nan 8.310 nan 0.000 0.492 161 G N 1.059 109.518 108.800 -0.567 0.000 2.559 161 G HA2 0.005 3.959 3.960 -0.011 0.000 0.216 161 G HA3 0.005 3.959 3.960 -0.011 0.000 0.216 161 G C 1.282 175.837 174.900 -0.575 0.000 1.126 161 G CA 0.644 45.320 45.100 -0.707 0.000 0.778 161 G HN 0.554 nan 8.290 nan 0.000 0.543 162 G N -0.293 108.280 108.800 -0.378 0.000 2.498 162 G HA2 -0.163 3.791 3.960 -0.011 0.000 0.219 162 G HA3 -0.163 3.791 3.960 -0.011 0.000 0.219 162 G C 1.263 175.926 174.900 -0.395 0.000 1.119 162 G CA 0.520 45.494 45.100 -0.211 0.000 0.766 162 G HN 0.675 nan 8.290 nan 0.000 0.552 163 H N -0.722 117.802 119.070 -0.910 0.000 2.563 163 H HA 0.027 4.581 4.556 -0.004 0.000 0.272 163 H C 2.464 177.408 175.328 -0.640 0.000 1.005 163 H CA 0.484 55.847 56.048 -1.141 0.000 1.171 163 H CB 0.352 28.927 29.762 -1.978 0.000 1.351 163 H HN 0.304 nan 8.280 nan 0.000 0.602 164 T N 0.849 115.136 114.554 -0.444 0.000 3.007 164 T HA -0.030 4.314 4.350 -0.011 0.000 0.270 164 T C 0.750 175.400 174.700 -0.084 0.000 1.107 164 T CA 0.401 62.356 62.100 -0.242 0.000 1.118 164 T CB -0.215 68.394 68.868 -0.431 0.000 0.889 164 T HN 0.372 nan 8.240 nan 0.000 0.506 165 I N -2.149 118.389 120.570 -0.054 0.000 2.569 165 I HA 0.787 4.951 4.170 -0.011 0.000 0.296 165 I C 0.313 176.511 176.117 0.135 0.000 1.028 165 I CA -0.693 60.652 61.300 0.075 0.000 1.082 165 I CB 1.958 40.037 38.000 0.132 0.000 1.264 165 I HN 0.205 nan 8.210 nan 0.000 0.429 166 G N 3.184 112.093 108.800 0.181 0.000 2.549 166 G HA2 0.467 4.420 3.960 -0.011 0.000 0.404 166 G HA3 0.467 4.420 3.960 -0.011 0.000 0.404 166 G C -0.999 174.083 174.900 0.304 0.000 1.292 166 G CA -0.148 45.098 45.100 0.244 0.000 0.935 166 G HN 1.996 nan 8.290 nan 0.000 0.512 167 A N -1.574 121.404 122.820 0.262 0.000 2.586 167 A HA 1.044 5.358 4.320 -0.011 0.000 0.291 167 A C -0.036 177.392 177.584 -0.260 0.000 1.062 167 A CA 0.550 52.541 52.037 -0.077 0.000 0.666 167 A CB 0.595 19.483 19.000 -0.187 0.000 1.281 167 A HN 2.686 nan 8.150 nan 0.000 0.421 168 A N 0.226 122.735 122.820 -0.518 0.000 2.293 168 A HA 0.764 5.077 4.320 -0.011 0.000 0.302 168 A C -0.661 176.596 177.584 -0.544 0.000 1.119 168 A CA -0.275 51.558 52.037 -0.341 0.000 0.823 168 A CB 0.182 19.036 19.000 -0.243 0.000 1.097 168 A HN 1.010 nan 8.150 nan 0.000 0.491 169 H N 0.471 119.571 119.070 0.049 0.000 2.658 169 H HA 0.334 4.884 4.556 -0.009 0.000 0.337 169 H C 0.789 176.144 175.328 0.046 0.000 1.009 169 H CA -0.521 55.548 56.048 0.035 0.000 1.231 169 H CB 1.754 31.541 29.762 0.040 0.000 1.508 169 H HN 0.833 nan 8.280 nan 0.000 0.517 170 K N 2.438 122.889 120.400 0.084 0.000 2.077 170 K HA -0.248 4.065 4.320 -0.011 0.000 0.213 170 K C 1.820 178.453 176.600 0.056 0.000 1.051 170 K CA 2.116 58.428 56.287 0.042 0.000 0.929 170 K CB 0.223 32.727 32.500 0.006 0.000 0.715 170 K HN 0.773 nan 8.250 nan 0.000 0.451 171 E N 0.758 121.004 120.200 0.077 0.000 2.338 171 E HA -0.195 4.148 4.350 -0.011 0.000 0.197 171 E C 1.537 178.182 176.600 0.076 0.000 1.007 171 E CA 1.106 57.542 56.400 0.060 0.000 0.849 171 E CB -0.041 29.688 29.700 0.049 0.000 0.774 171 E HN 0.434 nan 8.360 nan 0.000 0.506 172 R N 0.524 121.096 120.500 0.121 0.000 2.087 172 R HA 0.093 4.427 4.340 -0.011 0.000 0.213 172 R C 2.474 178.868 176.300 0.157 0.000 1.137 172 R CA 1.377 57.557 56.100 0.133 0.000 1.022 172 R CB 0.006 30.405 30.300 0.165 0.000 0.920 172 R HN 0.327 nan 8.270 nan 0.000 0.451 173 S N -1.925 113.892 115.700 0.195 0.000 2.554 173 S HA 0.263 4.726 4.470 -0.011 0.000 0.227 173 S C 1.335 176.014 174.600 0.132 0.000 1.050 173 S CA 0.411 58.757 58.200 0.244 0.000 0.927 173 S CB 1.542 64.983 63.200 0.402 0.000 0.859 173 S HN 0.471 nan 8.310 nan 0.000 0.494 174 G N 0.389 109.206 108.800 0.028 0.000 2.238 174 G HA2 -0.131 3.822 3.960 -0.011 0.000 0.217 174 G HA3 -0.131 3.822 3.960 -0.011 0.000 0.217 174 G C -0.119 174.585 174.900 -0.327 0.000 0.996 174 G CA -0.106 44.877 45.100 -0.195 0.000 0.632 174 G HN 0.469 nan 8.290 nan 0.000 0.503 175 F N 0.679 120.623 119.950 -0.011 0.000 2.457 175 F HA 0.835 5.351 4.527 -0.018 0.000 0.330 175 F C 0.544 176.268 175.800 -0.126 0.000 1.069 175 F CA -0.643 57.315 58.000 -0.070 0.000 1.009 175 F CB 1.652 40.602 39.000 -0.083 0.000 1.276 175 F HN 0.124 nan 8.300 nan 0.000 0.492 176 E N -0.340 119.867 120.200 0.011 0.000 2.392 176 E HA 0.580 4.923 4.350 -0.011 0.000 0.279 176 E C -0.854 175.612 176.600 -0.224 0.000 0.964 176 E CA -0.585 55.740 56.400 -0.126 0.000 0.777 176 E CB 2.291 31.941 29.700 -0.082 0.000 1.249 176 E HN 0.960 nan 8.360 nan 0.000 0.449 177 G N 2.520 111.147 108.800 -0.288 0.000 2.587 177 G HA2 -0.045 3.908 3.960 -0.011 0.000 0.686 177 G HA3 -0.045 3.908 3.960 -0.011 0.000 0.686 177 G C -3.062 171.582 174.900 -0.426 0.000 1.236 177 G CA -0.573 44.351 45.100 -0.294 0.000 0.820 177 G HN 0.400 nan 8.290 nan 0.000 0.645 178 P HA 0.278 nan 4.420 nan 0.000 0.282 178 P C 0.510 177.681 177.300 -0.216 0.000 1.259 178 P CA -0.611 62.371 63.100 -0.198 0.000 0.826 178 P CB 1.038 32.711 31.700 -0.047 0.000 1.064 179 W N 0.457 121.720 121.300 -0.062 0.000 2.518 179 W HA -0.018 4.642 4.660 -0.000 0.000 0.273 179 W C 1.051 177.556 176.519 -0.024 0.000 1.247 179 W CA 1.007 58.334 57.345 -0.030 0.000 1.288 179 W CB -0.115 29.375 29.460 0.050 0.000 1.107 179 W HN 0.361 nan 8.180 nan 0.000 0.586 180 T N -4.806 109.865 114.554 0.194 0.000 2.888 180 T HA 0.338 4.682 4.350 -0.011 0.000 0.288 180 T C 0.619 175.351 174.700 0.053 0.000 1.063 180 T CA -0.551 61.609 62.100 0.100 0.000 1.010 180 T CB 2.126 71.052 68.868 0.096 0.000 1.214 180 T HN -0.312 nan 8.240 nan 0.000 0.533 181 S N 1.190 116.911 115.700 0.034 0.000 2.522 181 S HA 0.062 4.526 4.470 -0.011 0.000 0.227 181 S C 0.624 175.242 174.600 0.030 0.000 0.986 181 S CA 0.272 58.485 58.200 0.022 0.000 0.929 181 S CB -0.498 62.711 63.200 0.014 0.000 0.769 181 S HN 0.839 nan 8.310 nan 0.000 0.529 182 N N 0.461 119.186 118.700 0.042 0.000 2.791 182 N HA 0.220 4.953 4.740 -0.011 0.000 0.265 182 N C -2.611 172.936 175.510 0.061 0.000 1.580 182 N CA -1.837 51.242 53.050 0.047 0.000 0.809 182 N CB 0.583 39.098 38.487 0.047 0.000 1.178 182 N HN 0.030 nan 8.380 nan 0.000 0.499 183 P HA -0.064 nan 4.420 nan 0.000 0.236 183 P C 0.425 177.777 177.300 0.088 0.000 1.172 183 P CA 0.622 63.775 63.100 0.088 0.000 0.759 183 P CB 0.523 32.274 31.700 0.085 0.000 0.843 184 L N -1.254 120.015 121.223 0.076 0.000 2.906 184 L HA 0.274 4.608 4.340 -0.011 0.000 0.255 184 L C 0.418 177.341 176.870 0.088 0.000 1.166 184 L CA -0.227 54.659 54.840 0.076 0.000 0.977 184 L CB 0.484 42.575 42.059 0.054 0.000 1.313 184 L HN -0.180 nan 8.230 nan 0.000 0.549 185 I N -0.101 120.528 120.570 0.098 0.000 2.433 185 I HA 0.207 4.370 4.170 -0.011 0.000 0.292 185 I C -0.652 175.567 176.117 0.171 0.000 1.001 185 I CA -0.473 60.903 61.300 0.127 0.000 1.119 185 I CB 1.679 39.740 38.000 0.102 0.000 1.289 185 I HN -0.111 nan 8.210 nan 0.000 0.438 186 F N 7.415 127.404 119.950 0.065 0.000 2.375 186 F HA 0.332 4.852 4.527 -0.011 0.000 0.362 186 F C -0.049 175.920 175.800 0.282 0.000 1.129 186 F CA -0.057 57.992 58.000 0.082 0.000 1.154 186 F CB 0.099 39.048 39.000 -0.085 0.000 1.205 186 F HN 0.588 nan 8.300 nan 0.000 0.513 187 D N 2.425 122.925 120.400 0.168 0.000 2.812 187 D HA 0.156 4.790 4.640 -0.011 0.000 0.318 187 D C -0.225 176.205 176.300 0.217 0.000 1.234 187 D CA -0.748 53.433 54.000 0.301 0.000 0.989 187 D CB 0.194 41.093 40.800 0.164 0.000 1.442 187 D HN 0.263 nan 8.370 nan 0.000 0.537 188 N N -0.625 118.180 118.700 0.174 0.000 2.383 188 N HA -0.073 4.661 4.740 -0.011 0.000 0.192 188 N C 1.027 176.589 175.510 0.087 0.000 1.141 188 N CA 0.579 53.671 53.050 0.069 0.000 0.851 188 N CB -0.262 38.261 38.487 0.061 0.000 0.976 188 N HN 0.372 nan 8.380 nan 0.000 0.465 189 S N -0.325 115.400 115.700 0.041 0.000 2.465 189 S HA -0.236 4.228 4.470 -0.011 0.000 0.241 189 S C 1.758 176.350 174.600 -0.013 0.000 1.000 189 S CA 0.193 58.407 58.200 0.024 0.000 0.964 189 S CB -0.841 62.374 63.200 0.025 0.000 0.763 189 S HN 0.510 nan 8.310 nan 0.000 0.512 190 Y N 1.650 121.808 120.300 -0.237 0.000 2.181 190 Y HA -0.073 4.467 4.550 -0.017 0.000 0.288 190 Y C 1.530 177.184 175.900 -0.410 0.000 1.146 190 Y CA 1.600 59.474 58.100 -0.377 0.000 1.164 190 Y CB -0.608 37.461 38.460 -0.651 0.000 0.982 190 Y HN 0.280 nan 8.280 nan 0.000 0.515 191 F N -0.077 119.739 119.950 -0.223 0.000 2.206 191 F HA -0.135 4.389 4.527 -0.005 0.000 0.298 191 F C 2.432 178.107 175.800 -0.208 0.000 1.090 191 F CA 1.714 59.555 58.000 -0.265 0.000 1.323 191 F CB -1.078 37.845 39.000 -0.129 0.000 1.028 191 F HN -0.057 nan 8.300 nan 0.000 0.492 192 T N -0.619 113.947 114.554 0.019 0.000 2.777 192 T HA -0.134 4.209 4.350 -0.011 0.000 0.266 192 T C 1.823 176.487 174.700 -0.060 0.000 1.040 192 T CA 1.288 63.383 62.100 -0.009 0.000 1.141 192 T CB -0.184 68.686 68.868 0.004 0.000 0.868 192 T HN 0.139 nan 8.240 nan 0.000 0.444 193 E N 0.974 121.112 120.200 -0.103 0.000 2.077 193 E HA -0.061 4.283 4.350 -0.011 0.000 0.193 193 E C 2.225 178.748 176.600 -0.129 0.000 0.989 193 E CA 0.719 57.057 56.400 -0.103 0.000 0.800 193 E CB -0.467 29.175 29.700 -0.096 0.000 0.746 193 E HN 0.290 nan 8.360 nan 0.000 0.452 194 L N 0.599 121.690 121.223 -0.221 0.000 2.017 194 L HA -0.142 4.191 4.340 -0.011 0.000 0.208 194 L C 2.444 179.258 176.870 -0.095 0.000 1.073 194 L CA 1.300 56.023 54.840 -0.196 0.000 0.745 194 L CB -0.701 41.169 42.059 -0.314 0.000 0.894 194 L HN 0.106 nan 8.230 nan 0.000 0.432 195 L N -1.136 120.045 121.223 -0.070 0.000 2.201 195 L HA -0.146 4.188 4.340 -0.011 0.000 0.212 195 L C 1.845 178.698 176.870 -0.029 0.000 1.105 195 L CA 1.445 56.265 54.840 -0.033 0.000 0.775 195 L CB -0.815 41.234 42.059 -0.016 0.000 0.913 195 L HN 0.433 nan 8.230 nan 0.000 0.440 196 T N -2.821 111.712 114.554 -0.036 0.000 3.188 196 T HA 0.418 4.762 4.350 -0.011 0.000 0.250 196 T C 0.931 175.614 174.700 -0.028 0.000 1.077 196 T CA 0.159 62.242 62.100 -0.028 0.000 0.967 196 T CB -0.023 68.830 68.868 -0.025 0.000 1.006 196 T HN 0.428 nan 8.240 nan 0.000 0.552 197 G N 1.231 110.012 108.800 -0.032 0.000 2.846 197 G HA2 -0.174 3.780 3.960 -0.011 0.000 0.660 197 G HA3 -0.174 3.780 3.960 -0.011 0.000 0.660 197 G C -0.670 174.213 174.900 -0.029 0.000 1.464 197 G CA -0.873 44.211 45.100 -0.026 0.000 0.891 197 G HN 0.551 nan 8.290 nan 0.000 0.552 198 E N 0.608 120.794 120.200 -0.024 0.000 2.442 198 E HA 0.340 4.683 4.350 -0.011 0.000 0.262 198 E C 0.632 177.217 176.600 -0.026 0.000 1.004 198 E CA 0.927 57.312 56.400 -0.026 0.000 0.928 198 E CB 0.300 29.989 29.700 -0.018 0.000 0.937 198 E HN 0.632 nan 8.360 nan 0.000 0.446 199 K N 1.901 122.282 120.400 -0.032 0.000 2.523 199 K HA 0.232 4.546 4.320 -0.011 0.000 0.257 199 K C -0.490 176.088 176.600 -0.037 0.000 0.932 199 K CA -0.863 55.406 56.287 -0.030 0.000 0.812 199 K CB 1.482 33.965 32.500 -0.029 0.000 1.326 199 K HN 0.100 nan 8.250 nan 0.000 0.433 200 D N 2.080 122.460 120.400 -0.032 0.000 2.230 200 D HA -0.220 4.413 4.640 -0.011 0.000 0.189 200 D C 1.829 178.100 176.300 -0.047 0.000 1.006 200 D CA 2.650 56.629 54.000 -0.036 0.000 0.853 200 D CB -0.560 40.224 40.800 -0.028 0.000 0.959 200 D HN 0.913 nan 8.370 nan 0.000 0.449 201 G N -0.288 108.485 108.800 -0.045 0.000 2.509 201 G HA2 -0.029 3.925 3.960 -0.011 0.000 0.218 201 G HA3 -0.029 3.925 3.960 -0.011 0.000 0.218 201 G C 0.547 175.401 174.900 -0.076 0.000 1.124 201 G CA 0.297 45.365 45.100 -0.053 0.000 0.776 201 G HN 0.086 nan 8.290 nan 0.000 0.547 202 L N -0.605 120.568 121.223 -0.083 0.000 2.322 202 L HA 0.632 4.965 4.340 -0.011 0.000 0.269 202 L C -0.274 176.490 176.870 -0.176 0.000 1.012 202 L CA -1.584 53.185 54.840 -0.119 0.000 0.815 202 L CB 1.560 43.574 42.059 -0.076 0.000 1.295 202 L HN -0.011 nan 8.230 nan 0.000 0.438 203 L N 1.628 122.661 121.223 -0.317 0.000 2.309 203 L HA 0.513 4.847 4.340 -0.011 0.000 0.282 203 L C -0.668 175.967 176.870 -0.392 0.000 1.036 203 L CA 0.190 54.768 54.840 -0.437 0.000 0.806 203 L CB 1.139 42.740 42.059 -0.763 0.000 1.220 203 L HN 0.620 nan 8.230 nan 0.000 0.429 204 Q N 5.324 125.010 119.800 -0.190 0.000 2.269 204 Q HA 0.467 4.801 4.340 -0.011 0.000 0.263 204 Q C -1.428 174.570 176.000 -0.003 0.000 0.983 204 Q CA -0.522 55.275 55.803 -0.009 0.000 0.777 204 Q CB 2.150 30.889 28.738 0.002 0.000 1.273 204 Q HN 0.632 nan 8.270 nan 0.000 0.440 205 L N 2.957 124.216 121.223 0.060 0.000 2.421 205 L HA 0.301 4.634 4.340 -0.011 0.000 0.263 205 L C -1.542 175.356 176.870 0.047 0.000 1.122 205 L CA -1.887 52.923 54.840 -0.049 0.000 0.804 205 L CB 0.434 42.434 42.059 -0.099 0.000 1.150 205 L HN 0.362 nan 8.230 nan 0.000 0.457 206 P HA -0.185 nan 4.420 nan 0.000 0.216 206 P C 1.553 178.914 177.300 0.102 0.000 1.153 206 P CA 1.496 64.650 63.100 0.090 0.000 0.858 206 P CB 0.162 31.930 31.700 0.113 0.000 0.789 207 S N -1.299 114.468 115.700 0.111 0.000 2.399 207 S HA -0.170 4.293 4.470 -0.011 0.000 0.231 207 S C 1.624 176.297 174.600 0.121 0.000 1.022 207 S CA 1.381 59.662 58.200 0.136 0.000 0.983 207 S CB -1.144 62.156 63.200 0.166 0.000 0.803 207 S HN 0.147 nan 8.310 nan 0.000 0.480 208 D N 1.936 122.425 120.400 0.147 0.000 2.137 208 D HA 0.012 4.646 4.640 -0.011 0.000 0.202 208 D C 1.906 178.257 176.300 0.086 0.000 0.970 208 D CA 0.983 55.077 54.000 0.157 0.000 0.837 208 D CB -0.199 40.751 40.800 0.250 0.000 0.981 208 D HN 0.477 nan 8.370 nan 0.000 0.475 209 K N 1.035 121.482 120.400 0.079 0.000 2.147 209 K HA -0.028 4.285 4.320 -0.011 0.000 0.205 209 K C 2.117 178.767 176.600 0.082 0.000 1.049 209 K CA 0.894 57.216 56.287 0.059 0.000 0.936 209 K CB -0.036 32.497 32.500 0.054 0.000 0.722 209 K HN -0.006 nan 8.250 nan 0.000 0.446 210 A N 1.370 124.255 122.820 0.109 0.000 2.024 210 A HA -0.134 4.180 4.320 -0.011 0.000 0.220 210 A C 1.974 179.683 177.584 0.208 0.000 1.164 210 A CA 1.183 53.309 52.037 0.147 0.000 0.643 210 A CB -0.613 18.490 19.000 0.171 0.000 0.806 210 A HN 0.191 nan 8.150 nan 0.000 0.451 211 L N -0.938 120.391 121.223 0.177 0.000 2.275 211 L HA -0.111 4.222 4.340 -0.011 0.000 0.215 211 L C 2.188 179.175 176.870 0.196 0.000 1.119 211 L CA 0.587 55.559 54.840 0.220 0.000 0.790 211 L CB -0.437 41.674 42.059 0.088 0.000 0.919 211 L HN 0.385 nan 8.230 nan 0.000 0.443 212 L N -0.660 120.634 121.223 0.119 0.000 2.270 212 L HA -0.060 4.273 4.340 -0.011 0.000 0.210 212 L C 2.311 179.221 176.870 0.067 0.000 1.104 212 L CA 1.321 56.206 54.840 0.076 0.000 0.804 212 L CB -0.487 41.597 42.059 0.041 0.000 0.937 212 L HN 0.358 nan 8.230 nan 0.000 0.450 213 T N -4.993 109.608 114.554 0.078 0.000 3.086 213 T HA 0.057 4.401 4.350 -0.011 0.000 0.250 213 T C 0.460 175.177 174.700 0.029 0.000 1.074 213 T CA -0.378 61.751 62.100 0.049 0.000 0.988 213 T CB -0.040 68.856 68.868 0.046 0.000 0.988 213 T HN 0.077 nan 8.240 nan 0.000 0.530 214 D N 1.689 122.115 120.400 0.043 0.000 2.177 214 D HA 0.198 4.832 4.640 -0.011 0.000 0.247 214 D C 1.277 177.521 176.300 -0.093 0.000 1.063 214 D CA -0.017 53.938 54.000 -0.076 0.000 0.867 214 D CB 2.226 42.898 40.800 -0.213 0.000 1.168 214 D HN 0.264 nan 8.370 nan 0.000 0.445 215 S N 1.988 117.610 115.700 -0.131 0.000 2.419 215 S HA -0.120 4.343 4.470 -0.011 0.000 0.233 215 S C 1.733 176.272 174.600 -0.102 0.000 1.016 215 S CA 0.755 58.897 58.200 -0.096 0.000 0.974 215 S CB -0.089 63.058 63.200 -0.087 0.000 0.786 215 S HN 0.388 nan 8.310 nan 0.000 0.492 216 V N 0.283 120.084 119.914 -0.189 0.000 2.492 216 V HA 0.104 4.218 4.120 -0.011 0.000 0.241 216 V C 2.197 178.317 176.094 0.043 0.000 1.041 216 V CA 0.882 63.107 62.300 -0.125 0.000 1.057 216 V CB -0.881 30.813 31.823 -0.214 0.000 0.711 216 V HN 0.349 nan 8.190 nan 0.000 0.468 217 F N 1.200 121.138 119.950 -0.020 0.000 2.102 217 F HA -0.079 4.443 4.527 -0.009 0.000 0.298 217 F C 2.581 178.360 175.800 -0.036 0.000 1.105 217 F CA 1.515 59.504 58.000 -0.019 0.000 1.239 217 F CB -1.186 37.818 39.000 0.006 0.000 0.991 217 F HN 0.100 nan 8.300 nan 0.000 0.474 218 R N 1.571 122.167 120.500 0.161 0.000 2.112 218 R HA -0.165 4.169 4.340 -0.011 0.000 0.242 218 R C -0.821 175.479 176.300 -0.000 0.000 1.137 218 R CA 2.090 58.230 56.100 0.067 0.000 0.944 218 R CB -2.078 28.243 30.300 0.035 0.000 0.857 218 R HN 0.172 nan 8.270 nan 0.000 0.435 219 P HA -0.119 nan 4.420 nan 0.000 0.223 219 P C 1.170 178.374 177.300 -0.160 0.000 1.151 219 P CA 1.221 64.277 63.100 -0.073 0.000 0.787 219 P CB -0.005 31.660 31.700 -0.058 0.000 0.788 220 L N -0.837 120.271 121.223 -0.192 0.000 2.095 220 L HA -0.077 4.257 4.340 -0.011 0.000 0.204 220 L C 2.708 179.195 176.870 -0.639 0.000 1.080 220 L CA 0.916 55.469 54.840 -0.477 0.000 0.759 220 L CB -0.984 40.856 42.059 -0.365 0.000 0.914 220 L HN -0.201 nan 8.230 nan 0.000 0.439 221 V N 0.143 119.903 119.914 -0.256 0.000 2.392 221 V HA -0.292 3.822 4.120 -0.011 0.000 0.249 221 V C 2.316 178.314 176.094 -0.161 0.000 1.059 221 V CA 1.853 64.096 62.300 -0.094 0.000 1.051 221 V CB -0.493 31.410 31.823 0.134 0.000 0.658 221 V HN 0.490 nan 8.190 nan 0.000 0.455 222 E N -0.261 119.848 120.200 -0.152 0.000 2.152 222 E HA -0.218 4.125 4.350 -0.011 0.000 0.192 222 E C 2.182 178.691 176.600 -0.151 0.000 0.983 222 E CA 0.945 57.278 56.400 -0.112 0.000 0.818 222 E CB -0.083 29.571 29.700 -0.077 0.000 0.758 222 E HN 0.379 nan 8.360 nan 0.000 0.467 223 K N 0.582 120.829 120.400 -0.254 0.000 2.031 223 K HA -0.136 4.177 4.320 -0.011 0.000 0.205 223 K C 1.752 178.271 176.600 -0.135 0.000 1.049 223 K CA 1.279 57.438 56.287 -0.212 0.000 0.939 223 K CB -0.346 31.982 32.500 -0.288 0.000 0.717 223 K HN 0.070 nan 8.250 nan 0.000 0.438 224 Y N 0.404 120.507 120.300 -0.327 0.000 2.224 224 Y HA -0.001 4.542 4.550 -0.011 0.000 0.289 224 Y C 2.299 177.981 175.900 -0.362 0.000 1.146 224 Y CA 0.724 58.525 58.100 -0.499 0.000 1.182 224 Y CB -1.206 36.462 38.460 -1.321 0.000 0.983 224 Y HN 0.167 nan 8.280 nan 0.000 0.524 225 A N -0.286 122.467 122.820 -0.112 0.000 1.969 225 A HA 0.020 4.334 4.320 -0.011 0.000 0.218 225 A C 2.438 180.021 177.584 -0.001 0.000 1.169 225 A CA 1.619 53.662 52.037 0.011 0.000 0.635 225 A CB -0.882 18.143 19.000 0.043 0.000 0.810 225 A HN 0.348 nan 8.150 nan 0.000 0.445 226 A N -1.548 121.261 122.820 -0.018 0.000 2.030 226 A HA 0.178 4.492 4.320 -0.011 0.000 0.215 226 A C 0.656 178.239 177.584 -0.001 0.000 1.164 226 A CA 1.108 53.138 52.037 -0.011 0.000 0.697 226 A CB 0.100 19.088 19.000 -0.021 0.000 0.827 226 A HN 0.349 nan 8.150 nan 0.000 0.457 227 D N -1.186 119.224 120.400 0.017 0.000 2.476 227 D HA 0.220 4.854 4.640 -0.011 0.000 0.251 227 D C 0.429 176.758 176.300 0.049 0.000 1.291 227 D CA -0.380 53.637 54.000 0.027 0.000 0.939 227 D CB 1.273 42.098 40.800 0.041 0.000 1.221 227 D HN 0.285 nan 8.370 nan 0.000 0.567 228 E N 2.254 122.440 120.200 -0.022 0.000 2.107 228 E HA -0.153 4.191 4.350 -0.011 0.000 0.191 228 E C 0.434 176.919 176.600 -0.191 0.000 0.982 228 E CA 0.864 57.204 56.400 -0.101 0.000 0.809 228 E CB 0.403 29.947 29.700 -0.260 0.000 0.756 228 E HN 0.413 nan 8.360 nan 0.000 0.459 229 D N 0.119 120.441 120.400 -0.131 0.000 2.178 229 D HA -0.137 4.496 4.640 -0.011 0.000 0.201 229 D C 1.985 178.317 176.300 0.053 0.000 0.980 229 D CA 0.765 54.729 54.000 -0.059 0.000 0.842 229 D CB -0.066 40.722 40.800 -0.020 0.000 0.948 229 D HN 0.125 nan 8.370 nan 0.000 0.472 230 V N 0.950 120.921 119.914 0.093 0.000 2.379 230 V HA -0.184 3.929 4.120 -0.011 0.000 0.245 230 V C 2.095 178.286 176.094 0.162 0.000 1.044 230 V CA 0.931 63.326 62.300 0.159 0.000 1.036 230 V CB -0.508 31.439 31.823 0.207 0.000 0.664 230 V HN 0.063 nan 8.190 nan 0.000 0.453 231 F N 0.761 120.669 119.950 -0.071 0.000 2.095 231 F HA -0.184 4.336 4.527 -0.012 0.000 0.298 231 F C 2.096 177.920 175.800 0.041 0.000 1.104 231 F CA 1.479 59.225 58.000 -0.422 0.000 1.232 231 F CB -0.718 38.102 39.000 -0.299 0.000 0.987 231 F HN 0.142 nan 8.300 nan 0.000 0.475 232 F N 0.956 120.699 119.950 -0.345 0.000 2.095 232 F HA -0.100 4.419 4.527 -0.014 0.000 0.298 232 F C 2.726 178.421 175.800 -0.175 0.000 1.104 232 F CA 1.068 58.868 58.000 -0.335 0.000 1.232 232 F CB -1.716 37.199 39.000 -0.141 0.000 0.987 232 F HN 0.118 nan 8.300 nan 0.000 0.475 233 A N -0.163 122.719 122.820 0.103 0.000 1.902 233 A HA -0.179 4.135 4.320 -0.011 0.000 0.217 233 A C 1.956 179.555 177.584 0.025 0.000 1.181 233 A CA 2.017 54.089 52.037 0.057 0.000 0.623 233 A CB -0.809 18.233 19.000 0.070 0.000 0.818 233 A HN 0.281 nan 8.150 nan 0.000 0.443 234 D N -2.068 118.344 120.400 0.020 0.000 2.183 234 D HA -0.082 4.552 4.640 -0.011 0.000 0.203 234 D C 1.609 177.883 176.300 -0.043 0.000 0.969 234 D CA 1.130 55.144 54.000 0.024 0.000 0.842 234 D CB -0.363 40.499 40.800 0.105 0.000 0.957 234 D HN 0.604 nan 8.370 nan 0.000 0.484 235 Y N 1.614 121.787 120.300 -0.210 0.000 2.163 235 Y HA -0.126 4.418 4.550 -0.008 0.000 0.288 235 Y C 2.261 178.088 175.900 -0.122 0.000 1.136 235 Y CA 1.679 59.653 58.100 -0.210 0.000 1.147 235 Y CB -0.404 37.768 38.460 -0.480 0.000 0.987 235 Y HN -0.054 nan 8.280 nan 0.000 0.509 236 A N 0.286 123.087 122.820 -0.031 0.000 1.908 236 A HA -0.292 4.021 4.320 -0.011 0.000 0.218 236 A C 2.250 179.788 177.584 -0.077 0.000 1.181 236 A CA 2.084 54.083 52.037 -0.065 0.000 0.627 236 A CB -1.018 17.946 19.000 -0.060 0.000 0.818 236 A HN 0.683 nan 8.150 nan 0.000 0.445 237 E N -0.256 119.911 120.200 -0.055 0.000 2.051 237 E HA -0.125 4.219 4.350 -0.011 0.000 0.192 237 E C 2.120 178.697 176.600 -0.038 0.000 0.991 237 E CA 1.120 57.508 56.400 -0.021 0.000 0.799 237 E CB -0.268 29.434 29.700 0.004 0.000 0.748 237 E HN 0.536 nan 8.360 nan 0.000 0.449 238 A N 0.892 123.648 122.820 -0.107 0.000 1.897 238 A HA -0.197 4.117 4.320 -0.011 0.000 0.215 238 A C 2.186 179.689 177.584 -0.134 0.000 1.181 238 A CA 1.536 53.500 52.037 -0.122 0.000 0.620 238 A CB -0.824 18.068 19.000 -0.180 0.000 0.821 238 A HN 0.449 nan 8.150 nan 0.000 0.443 239 H N -0.063 118.782 119.070 -0.374 0.000 2.357 239 H HA -0.053 4.496 4.556 -0.012 0.000 0.301 239 H C 1.958 177.230 175.328 -0.093 0.000 1.082 239 H CA 1.544 57.423 56.048 -0.281 0.000 1.342 239 H CB -0.307 29.233 29.762 -0.369 0.000 1.389 239 H HN 0.352 nan 8.280 nan 0.000 0.511 240 L N 1.007 122.309 121.223 0.133 0.000 1.989 240 L HA -0.203 4.131 4.340 -0.011 0.000 0.211 240 L C 2.162 179.102 176.870 0.118 0.000 1.071 240 L CA 1.829 56.747 54.840 0.131 0.000 0.749 240 L CB -0.378 41.731 42.059 0.084 0.000 0.890 240 L HN 0.274 nan 8.230 nan 0.000 0.431 241 K N -0.368 120.076 120.400 0.073 0.000 2.057 241 K HA -0.221 4.093 4.320 -0.011 0.000 0.207 241 K C 1.979 178.606 176.600 0.045 0.000 1.049 241 K CA 1.300 57.623 56.287 0.060 0.000 0.931 241 K CB -0.365 32.162 32.500 0.045 0.000 0.714 241 K HN 0.202 nan 8.250 nan 0.000 0.440 242 L N 1.894 123.136 121.223 0.032 0.000 2.012 242 L HA -0.221 4.113 4.340 -0.011 0.000 0.210 242 L C 2.356 179.231 176.870 0.008 0.000 1.073 242 L CA 2.232 57.089 54.840 0.028 0.000 0.748 242 L CB -0.806 41.252 42.059 -0.001 0.000 0.891 242 L HN 0.227 nan 8.230 nan 0.000 0.431 243 S N -1.421 114.294 115.700 0.024 0.000 2.442 243 S HA -0.148 4.316 4.470 -0.011 0.000 0.236 243 S C 1.408 176.003 174.600 -0.007 0.000 1.007 243 S CA 1.236 59.453 58.200 0.028 0.000 0.965 243 S CB -0.626 62.659 63.200 0.142 0.000 0.773 243 S HN 0.712 nan 8.310 nan 0.000 0.504 244 E N 0.538 120.777 120.200 0.066 0.000 2.496 244 E HA 0.287 4.631 4.350 -0.011 0.000 0.200 244 E C -1.025 175.610 176.600 0.058 0.000 1.016 244 E CA -0.480 56.030 56.400 0.184 0.000 0.962 244 E CB 0.210 30.119 29.700 0.349 0.000 1.071 244 E HN 0.264 nan 8.360 nan 0.000 0.457 245 L N 1.181 122.340 121.223 -0.107 0.000 2.534 245 L HA 0.078 4.412 4.340 -0.011 0.000 0.271 245 L C 1.418 177.959 176.870 -0.549 0.000 1.178 245 L CA 1.382 56.005 54.840 -0.361 0.000 0.907 245 L CB -0.007 41.864 42.059 -0.313 0.000 1.164 245 L HN 0.408 nan 8.230 nan 0.000 0.482 246 G N 3.371 111.744 108.800 -0.712 0.000 2.179 246 G HA2 -0.317 3.636 3.960 -0.011 0.000 0.260 246 G HA3 -0.317 3.636 3.960 -0.011 0.000 0.260 246 G C 0.009 175.056 174.900 0.244 0.000 0.977 246 G CA 0.276 45.173 45.100 -0.338 0.000 0.641 246 G HN 0.539 nan 8.290 nan 0.000 0.533 247 F N 0.810 120.786 119.950 0.043 0.000 2.469 247 F HA 0.672 5.193 4.527 -0.010 0.000 0.332 247 F C 0.577 176.390 175.800 0.021 0.000 1.103 247 F CA -0.626 57.450 58.000 0.127 0.000 0.979 247 F CB 1.737 40.802 39.000 0.108 0.000 1.137 247 F HN 1.538 nan 8.300 nan 0.000 0.463 248 A N 4.316 126.730 122.820 -0.676 0.000 2.578 248 A HA -0.090 4.224 4.320 -0.011 0.000 0.298 248 A C 0.755 178.066 177.584 -0.456 0.000 1.472 248 A CA 1.844 53.413 52.037 -0.780 0.000 0.734 248 A CB -2.271 15.973 19.000 -1.260 0.000 1.091 248 A HN 1.446 nan 8.150 nan 0.000 0.426 249 E N -2.761 117.287 120.200 -0.253 0.000 3.733 249 E HA -0.074 4.270 4.350 -0.011 0.000 0.170 249 E C 0.812 177.346 176.600 -0.110 0.000 1.012 249 E CA 1.528 57.823 56.400 -0.175 0.000 2.619 249 E CB -1.598 27.973 29.700 -0.216 0.000 1.594 249 E HN 2.426 nan 8.360 nan 0.000 0.561 250 A N 0.000 122.744 122.820 -0.126 0.000 2.254 250 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 250 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 250 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486