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 1paf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.354 62.300 0.090 0.000 1.235 1 V CB 0.000 31.908 31.823 0.141 0.000 1.184 2 N N 1.453 120.196 118.700 0.072 0.000 2.384 2 N HA 0.789 5.534 4.740 0.008 0.000 0.301 2 N C -0.477 175.081 175.510 0.081 0.000 1.133 2 N CA -0.391 52.699 53.050 0.066 0.000 0.853 2 N CB 2.182 40.702 38.487 0.055 0.000 1.241 2 N HN 0.891 nan 8.380 nan 0.000 0.502 3 T N -0.174 114.428 114.554 0.080 0.000 2.841 3 T HA 0.578 4.932 4.350 0.008 0.000 0.283 3 T C -0.788 173.976 174.700 0.106 0.000 1.000 3 T CA -0.771 61.387 62.100 0.096 0.000 0.977 3 T CB 0.417 69.338 68.868 0.089 0.000 0.979 3 T HN 0.195 nan 8.240 nan 0.000 0.446 4 I N 4.988 125.640 120.570 0.138 0.000 2.336 4 I HA 0.400 4.574 4.170 0.008 0.000 0.292 4 I C -0.030 176.203 176.117 0.193 0.000 0.991 4 I CA -0.918 60.486 61.300 0.174 0.000 1.227 4 I CB 1.142 39.268 38.000 0.210 0.000 1.366 4 I HN 0.701 nan 8.210 nan 0.000 0.466 5 I N 7.374 128.044 120.570 0.166 0.000 2.331 5 I HA 0.242 4.416 4.170 0.008 0.000 0.292 5 I C -0.695 175.517 176.117 0.157 0.000 0.998 5 I CA -0.471 60.909 61.300 0.134 0.000 1.267 5 I CB 0.997 39.050 38.000 0.087 0.000 1.386 5 I HN 0.410 nan 8.210 nan 0.000 0.476 6 Y N 6.497 126.726 120.300 -0.117 0.000 2.421 6 Y HA 0.436 4.990 4.550 0.007 0.000 0.339 6 Y C -0.662 175.134 175.900 -0.174 0.000 0.996 6 Y CA -1.175 56.772 58.100 -0.256 0.000 1.046 6 Y CB 1.335 39.303 38.460 -0.819 0.000 1.226 6 Y HN 0.559 nan 8.280 nan 0.000 0.445 7 N N 4.600 122.924 118.700 -0.626 0.000 2.406 7 N HA 0.187 4.931 4.740 0.008 0.000 0.251 7 N C 0.277 175.293 175.510 -0.823 0.000 1.069 7 N CA 0.065 52.796 53.050 -0.531 0.000 0.947 7 N CB 1.328 39.635 38.487 -0.300 0.000 1.111 7 N HN 0.572 nan 8.380 nan 0.000 0.497 8 V N 3.255 122.875 119.914 -0.489 0.000 2.323 8 V HA -0.025 4.099 4.120 0.008 0.000 0.244 8 V C 2.307 178.287 176.094 -0.190 0.000 1.041 8 V CA 1.953 64.076 62.300 -0.295 0.000 1.025 8 V CB -1.123 30.657 31.823 -0.071 0.000 0.656 8 V HN 0.748 nan 8.190 nan 0.000 0.451 9 G N -0.716 107.992 108.800 -0.153 0.000 2.479 9 G HA2 -0.166 3.799 3.960 0.008 0.000 0.220 9 G HA3 -0.166 3.799 3.960 0.008 0.000 0.220 9 G C 0.773 175.618 174.900 -0.091 0.000 1.115 9 G CA 1.279 46.318 45.100 -0.102 0.000 0.757 9 G HN 0.581 nan 8.290 nan 0.000 0.560 10 S N -0.606 115.027 115.700 -0.113 0.000 2.706 10 S HA 0.590 5.065 4.470 0.008 0.000 0.270 10 S C -0.698 173.861 174.600 -0.069 0.000 1.163 10 S CA -0.156 58.006 58.200 -0.065 0.000 1.042 10 S CB 1.027 64.195 63.200 -0.053 0.000 1.079 10 S HN 0.383 nan 8.310 nan 0.000 0.474 11 T N 1.394 115.960 114.554 0.020 0.000 2.792 11 T HA 0.798 5.153 4.350 0.008 0.000 0.303 11 T C -0.388 174.462 174.700 0.250 0.000 1.310 11 T CA -0.709 61.467 62.100 0.126 0.000 1.007 11 T CB 1.391 70.406 68.868 0.244 0.000 1.335 11 T HN 0.829 nan 8.240 nan 0.000 0.504 12 T N -2.129 112.580 114.554 0.259 0.000 2.864 12 T HA 0.593 4.947 4.350 0.008 0.000 0.289 12 T C 1.450 176.067 174.700 -0.138 0.000 1.082 12 T CA -0.671 61.512 62.100 0.138 0.000 1.009 12 T CB 0.869 69.773 68.868 0.060 0.000 1.234 12 T HN 0.865 nan 8.240 nan 0.000 0.526 13 I N -0.065 120.181 120.570 -0.540 0.000 2.286 13 I HA -0.069 4.105 4.170 0.008 0.000 0.248 13 I C 2.188 178.204 176.117 -0.168 0.000 1.115 13 I CA 1.598 62.465 61.300 -0.722 0.000 1.392 13 I CB -0.863 36.795 38.000 -0.570 0.000 1.065 13 I HN 0.619 nan 8.210 nan 0.000 0.418 14 S N 1.063 116.728 115.700 -0.059 0.000 2.402 14 S HA -0.116 4.359 4.470 0.008 0.000 0.229 14 S C 1.906 176.565 174.600 0.098 0.000 1.021 14 S CA 1.100 59.312 58.200 0.020 0.000 0.974 14 S CB -0.390 62.823 63.200 0.022 0.000 0.800 14 S HN 0.346 nan 8.310 nan 0.000 0.484 15 K N 0.985 121.477 120.400 0.153 0.000 2.057 15 K HA 0.040 4.364 4.320 0.008 0.000 0.206 15 K C 1.850 178.708 176.600 0.430 0.000 1.050 15 K CA 1.115 57.559 56.287 0.262 0.000 0.935 15 K CB -0.763 31.883 32.500 0.242 0.000 0.715 15 K HN 0.485 nan 8.250 nan 0.000 0.439 16 Y N 0.479 120.966 120.300 0.312 0.000 2.163 16 Y HA -0.146 4.408 4.550 0.007 0.000 0.288 16 Y C 1.930 177.932 175.900 0.169 0.000 1.136 16 Y CA 1.636 59.910 58.100 0.290 0.000 1.147 16 Y CB -0.640 38.013 38.460 0.322 0.000 0.987 16 Y HN 0.063 nan 8.280 nan 0.000 0.509 17 A N -0.951 121.893 122.820 0.041 0.000 1.940 17 A HA -0.203 4.121 4.320 0.008 0.000 0.219 17 A C 2.248 179.793 177.584 -0.065 0.000 1.176 17 A CA 2.323 54.320 52.037 -0.067 0.000 0.631 17 A CB -1.324 17.668 19.000 -0.013 0.000 0.814 17 A HN 0.504 nan 8.150 nan 0.000 0.446 18 T N -0.614 113.960 114.554 0.033 0.000 2.821 18 T HA -0.092 4.262 4.350 0.008 0.000 0.267 18 T C 1.554 176.278 174.700 0.040 0.000 1.046 18 T CA 1.448 63.573 62.100 0.041 0.000 1.139 18 T CB -0.395 68.533 68.868 0.099 0.000 0.871 18 T HN 0.604 nan 8.240 nan 0.000 0.454 19 F N 2.191 122.074 119.950 -0.112 0.000 2.095 19 F HA -0.051 4.480 4.527 0.007 0.000 0.298 19 F C 1.818 177.504 175.800 -0.191 0.000 1.104 19 F CA 1.148 59.059 58.000 -0.148 0.000 1.232 19 F CB -0.869 37.947 39.000 -0.306 0.000 0.987 19 F HN 0.060 nan 8.300 nan 0.000 0.475 20 L N 0.435 121.155 121.223 -0.838 0.000 2.083 20 L HA -0.242 4.102 4.340 0.008 0.000 0.209 20 L C 2.242 178.855 176.870 -0.428 0.000 1.083 20 L CA 1.931 56.267 54.840 -0.840 0.000 0.752 20 L CB -0.906 40.731 42.059 -0.704 0.000 0.899 20 L HN 0.328 nan 8.230 nan 0.000 0.433 21 N N -0.456 118.090 118.700 -0.258 0.000 2.409 21 N HA -0.156 4.588 4.740 0.008 0.000 0.179 21 N C 1.409 176.849 175.510 -0.118 0.000 1.032 21 N CA 0.875 53.836 53.050 -0.149 0.000 0.898 21 N CB 0.104 38.539 38.487 -0.086 0.000 0.971 21 N HN 0.172 nan 8.380 nan 0.000 0.441 22 D N 0.024 120.358 120.400 -0.110 0.000 2.149 22 D HA -0.109 4.536 4.640 0.008 0.000 0.201 22 D C 1.859 178.109 176.300 -0.083 0.000 0.972 22 D CA 0.413 54.380 54.000 -0.054 0.000 0.835 22 D CB -0.252 40.559 40.800 0.018 0.000 0.966 22 D HN 0.239 nan 8.370 nan 0.000 0.476 23 L N 1.532 122.642 121.223 -0.188 0.000 1.989 23 L HA -0.152 4.193 4.340 0.008 0.000 0.211 23 L C 2.215 179.009 176.870 -0.127 0.000 1.071 23 L CA 1.734 56.468 54.840 -0.178 0.000 0.749 23 L CB -0.456 41.394 42.059 -0.347 0.000 0.890 23 L HN -0.173 nan 8.230 nan 0.000 0.431 24 R N -0.389 120.021 120.500 -0.151 0.000 2.083 24 R HA -0.155 4.189 4.340 0.008 0.000 0.237 24 R C 2.156 178.423 176.300 -0.054 0.000 1.137 24 R CA 1.666 57.708 56.100 -0.097 0.000 0.951 24 R CB -0.573 29.668 30.300 -0.098 0.000 0.851 24 R HN 0.491 nan 8.270 nan 0.000 0.434 25 N N 0.274 118.943 118.700 -0.051 0.000 2.244 25 N HA -0.170 4.575 4.740 0.008 0.000 0.183 25 N C 1.672 177.174 175.510 -0.015 0.000 1.016 25 N CA 1.130 54.165 53.050 -0.025 0.000 0.866 25 N CB 0.019 38.494 38.487 -0.020 0.000 0.980 25 N HN 0.217 nan 8.380 nan 0.000 0.430 26 E N 0.885 121.075 120.200 -0.017 0.000 2.112 26 E HA 0.111 4.466 4.350 0.008 0.000 0.190 26 E C 1.720 178.318 176.600 -0.004 0.000 0.979 26 E CA 0.917 57.314 56.400 -0.004 0.000 0.814 26 E CB -0.171 29.532 29.700 0.005 0.000 0.762 26 E HN 0.260 nan 8.360 nan 0.000 0.460 27 A N 1.326 124.140 122.820 -0.010 0.000 1.930 27 A HA -0.035 4.290 4.320 0.008 0.000 0.215 27 A C 1.153 178.738 177.584 0.002 0.000 1.176 27 A CA 0.964 52.999 52.037 -0.003 0.000 0.632 27 A CB -0.634 18.362 19.000 -0.007 0.000 0.819 27 A HN 0.310 nan 8.150 nan 0.000 0.445 28 K N 0.655 121.057 120.400 0.004 0.000 2.234 28 K HA 0.138 4.463 4.320 0.008 0.000 0.251 28 K C -0.781 175.826 176.600 0.012 0.000 1.011 28 K CA 0.089 56.386 56.287 0.016 0.000 0.889 28 K CB 0.217 32.726 32.500 0.015 0.000 1.011 28 K HN 0.162 nan 8.250 nan 0.000 0.505 29 D N 0.600 121.015 120.400 0.024 0.000 2.255 29 D HA 0.151 4.796 4.640 0.008 0.000 0.249 29 D C -1.791 174.519 176.300 0.016 0.000 1.078 29 D CA -2.133 51.878 54.000 0.018 0.000 0.896 29 D CB 1.362 42.186 40.800 0.041 0.000 1.194 29 D HN 0.306 nan 8.370 nan 0.000 0.429 30 P HA -0.126 nan 4.420 nan 0.000 0.218 30 P C 0.291 177.597 177.300 0.010 0.000 1.146 30 P CA 1.159 64.263 63.100 0.007 0.000 0.813 30 P CB 0.261 31.962 31.700 0.002 0.000 0.778 31 S N -3.933 111.776 115.700 0.015 0.000 2.593 31 S HA 0.151 4.626 4.470 0.008 0.000 0.235 31 S C 0.444 175.053 174.600 0.016 0.000 1.059 31 S CA -0.224 57.984 58.200 0.013 0.000 0.953 31 S CB -0.273 62.933 63.200 0.010 0.000 0.897 31 S HN -0.150 nan 8.310 nan 0.000 0.507 32 L N 3.780 125.021 121.223 0.031 0.000 2.397 32 L HA 0.565 4.909 4.340 0.008 0.000 0.271 32 L C 0.094 176.980 176.870 0.028 0.000 1.148 32 L CA 0.416 55.277 54.840 0.035 0.000 0.825 32 L CB 0.158 42.256 42.059 0.066 0.000 1.117 32 L HN 0.500 nan 8.230 nan 0.000 0.456 33 K N 1.663 122.072 120.400 0.015 0.000 2.589 33 K HA 0.531 4.855 4.320 0.008 0.000 0.265 33 K C -1.917 174.679 176.600 -0.007 0.000 0.935 33 K CA -0.708 55.589 56.287 0.017 0.000 0.850 33 K CB 0.744 33.251 32.500 0.013 0.000 1.372 33 K HN 0.334 nan 8.250 nan 0.000 0.420 34 c N 2.406 121.018 118.600 0.020 0.000 2.319 34 c HA 0.436 5.011 4.570 0.008 0.000 0.323 34 c C -0.392 173.744 174.090 0.077 0.000 1.277 34 c CA -0.282 56.039 56.329 -0.013 0.000 1.517 34 c CB -1.374 41.181 42.510 0.074 0.000 2.206 34 c HN 0.951 nan 8.230 nan 0.000 0.486 35 Y N 1.712 122.007 120.300 -0.009 0.000 3.589 35 Y HA -0.224 4.329 4.550 0.005 0.000 0.218 35 Y C 1.546 177.450 175.900 0.008 0.000 1.234 35 Y CA 1.926 60.024 58.100 -0.004 0.000 1.576 35 Y CB -1.547 36.911 38.460 -0.003 0.000 1.487 35 Y HN 1.333 nan 8.280 nan 0.000 0.616 36 G N -0.875 107.978 108.800 0.087 0.000 2.184 36 G HA2 -0.336 3.628 3.960 0.008 0.000 0.264 36 G HA3 -0.336 3.628 3.960 0.008 0.000 0.264 36 G C 0.170 175.114 174.900 0.072 0.000 0.975 36 G CA 0.096 45.237 45.100 0.069 0.000 0.642 36 G HN 0.550 nan 8.290 nan 0.000 0.536 37 I N 2.166 122.791 120.570 0.092 0.000 2.325 37 I HA 0.325 4.500 4.170 0.008 0.000 0.291 37 I C -1.939 174.215 176.117 0.062 0.000 1.019 37 I CA -2.433 58.916 61.300 0.081 0.000 1.302 37 I CB 1.341 39.401 38.000 0.101 0.000 1.401 37 I HN -0.160 nan 8.210 nan 0.000 0.485 38 P HA 0.034 nan 4.420 nan 0.000 0.265 38 P C -0.724 176.610 177.300 0.057 0.000 1.187 38 P CA -0.068 63.058 63.100 0.043 0.000 0.766 38 P CB 0.516 32.235 31.700 0.032 0.000 0.820 39 M N 3.291 122.925 119.600 0.058 0.000 2.535 39 M HA 0.411 4.895 4.480 0.008 0.000 0.314 39 M C -1.432 174.921 176.300 0.089 0.000 1.153 39 M CA -0.689 54.653 55.300 0.069 0.000 0.924 39 M CB 1.241 33.872 32.600 0.051 0.000 1.710 39 M HN 0.058 nan 8.290 nan 0.000 0.451 40 L N 4.502 125.793 121.223 0.114 0.000 2.466 40 L HA 0.541 4.886 4.340 0.008 0.000 0.257 40 L C -1.987 174.951 176.870 0.112 0.000 1.189 40 L CA -1.844 53.058 54.840 0.105 0.000 0.813 40 L CB 0.565 42.703 42.059 0.132 0.000 1.118 40 L HN 0.604 nan 8.230 nan 0.000 0.471 41 P HA 0.045 nan 4.420 nan 0.000 0.276 41 P C -0.987 176.092 177.300 -0.368 0.000 1.261 41 P CA -0.601 62.443 63.100 -0.094 0.000 0.800 41 P CB 0.677 32.320 31.700 -0.095 0.000 1.066 42 N N 0.067 118.359 118.700 -0.681 0.000 2.479 42 N HA -0.025 4.720 4.740 0.008 0.000 0.257 42 N C 1.529 176.775 175.510 -0.440 0.000 1.232 42 N CA 0.622 53.112 53.050 -0.934 0.000 0.920 42 N CB 0.391 38.421 38.487 -0.760 0.000 1.105 42 N HN 0.421 nan 8.380 nan 0.000 0.444 43 T N 0.767 115.108 114.554 -0.355 0.000 2.751 43 T HA -0.249 4.106 4.350 0.008 0.000 0.268 43 T C 1.078 175.662 174.700 -0.193 0.000 1.045 43 T CA 1.976 63.940 62.100 -0.226 0.000 1.142 43 T CB -0.420 68.346 68.868 -0.170 0.000 0.851 43 T HN 0.643 nan 8.240 nan 0.000 0.474 44 N N 0.591 119.179 118.700 -0.186 0.000 2.457 44 N HA 0.086 4.831 4.740 0.008 0.000 0.180 44 N C 0.252 175.684 175.510 -0.130 0.000 1.050 44 N CA 0.552 53.518 53.050 -0.140 0.000 0.906 44 N CB -0.100 38.316 38.487 -0.118 0.000 0.968 44 N HN 0.342 nan 8.380 nan 0.000 0.445 45 T N 1.603 116.067 114.554 -0.150 0.000 2.884 45 T HA 0.153 4.508 4.350 0.008 0.000 0.298 45 T C -0.158 174.468 174.700 -0.124 0.000 0.998 45 T CA -0.174 61.855 62.100 -0.118 0.000 1.124 45 T CB 0.347 69.146 68.868 -0.115 0.000 0.931 45 T HN 0.119 nan 8.240 nan 0.000 0.531 46 N N 3.911 122.554 118.700 -0.094 0.000 2.405 46 N HA 0.441 5.186 4.740 0.008 0.000 0.299 46 N C -2.158 173.311 175.510 -0.069 0.000 1.075 46 N CA -1.357 51.636 53.050 -0.095 0.000 0.884 46 N CB 1.301 39.748 38.487 -0.067 0.000 1.194 46 N HN 0.440 nan 8.380 nan 0.000 0.491 47 P HA 0.265 nan 4.420 nan 0.000 0.274 47 P C -0.042 177.150 177.300 -0.180 0.000 1.246 47 P CA -0.237 62.808 63.100 -0.092 0.000 0.795 47 P CB 1.729 33.412 31.700 -0.028 0.000 1.006 48 K N -0.698 119.492 120.400 -0.351 0.000 2.352 48 K HA 0.125 4.449 4.320 0.008 0.000 0.194 48 K C -0.155 176.021 176.600 -0.707 0.000 1.038 48 K CA 0.552 56.449 56.287 -0.650 0.000 1.023 48 K CB 0.089 32.005 32.500 -0.974 0.000 0.840 48 K HN 0.416 nan 8.250 nan 0.000 0.519 49 Y N -0.851 119.453 120.300 0.008 0.000 2.545 49 Y HA 0.445 4.999 4.550 0.007 0.000 0.348 49 Y C -0.450 175.467 175.900 0.028 0.000 1.002 49 Y CA -1.827 56.287 58.100 0.022 0.000 1.039 49 Y CB 1.447 39.923 38.460 0.028 0.000 1.271 49 Y HN -0.394 nan 8.280 nan 0.000 0.467 50 V N 1.677 121.716 119.914 0.207 0.000 2.769 50 V HA 0.632 4.757 4.120 0.008 0.000 0.312 50 V C -1.051 175.132 176.094 0.147 0.000 1.061 50 V CA -0.968 61.416 62.300 0.140 0.000 0.931 50 V CB 2.009 33.888 31.823 0.093 0.000 1.010 50 V HN 0.467 nan 8.190 nan 0.000 0.433 51 L N 3.088 124.388 121.223 0.128 0.000 2.329 51 L HA 0.703 5.047 4.340 0.008 0.000 0.279 51 L C -0.282 176.673 176.870 0.141 0.000 1.014 51 L CA -0.355 54.562 54.840 0.127 0.000 0.814 51 L CB 1.998 44.122 42.059 0.107 0.000 1.257 51 L HN 0.554 nan 8.230 nan 0.000 0.424 52 V N 2.918 122.930 119.914 0.163 0.000 2.349 52 V HA 0.356 4.480 4.120 0.008 0.000 0.284 52 V C -0.150 176.054 176.094 0.184 0.000 1.014 52 V CA -0.742 61.682 62.300 0.205 0.000 0.826 52 V CB 1.531 33.501 31.823 0.245 0.000 1.009 52 V HN 0.741 nan 8.190 nan 0.000 0.431 53 E N 5.352 125.649 120.200 0.163 0.000 2.146 53 E HA 0.518 4.873 4.350 0.008 0.000 0.282 53 E C -1.247 175.421 176.600 0.112 0.000 0.989 53 E CA -0.548 55.929 56.400 0.129 0.000 0.799 53 E CB 1.062 30.823 29.700 0.103 0.000 1.088 53 E HN 0.608 nan 8.360 nan 0.000 0.397 54 L N 4.765 126.052 121.223 0.107 0.000 2.280 54 L HA 0.315 4.660 4.340 0.008 0.000 0.287 54 L C -0.165 176.726 176.870 0.034 0.000 1.023 54 L CA -0.552 54.340 54.840 0.087 0.000 0.819 54 L CB 1.470 43.611 42.059 0.136 0.000 1.212 54 L HN 0.482 nan 8.230 nan 0.000 0.420 55 Q N 2.439 122.226 119.800 -0.022 0.000 2.390 55 Q HA 0.357 4.701 4.340 0.008 0.000 0.249 55 Q C 0.471 176.427 176.000 -0.073 0.000 0.996 55 Q CA -0.360 55.415 55.803 -0.047 0.000 0.899 55 Q CB 1.938 30.638 28.738 -0.062 0.000 1.216 55 Q HN 0.801 nan 8.270 nan 0.000 0.465 56 G N 1.202 109.973 108.800 -0.049 0.000 2.508 56 G HA2 0.262 4.226 3.960 0.008 0.000 0.278 56 G HA3 0.262 4.226 3.960 0.008 0.000 0.278 56 G C -0.270 174.597 174.900 -0.056 0.000 1.389 56 G CA -0.422 44.645 45.100 -0.054 0.000 1.050 56 G HN 0.478 nan 8.290 nan 0.000 0.522 57 S N -0.989 114.680 115.700 -0.052 0.000 2.617 57 S HA 0.339 4.813 4.470 0.008 0.000 0.283 57 S C 0.290 174.868 174.600 -0.038 0.000 1.189 57 S CA -0.219 57.954 58.200 -0.045 0.000 1.036 57 S CB 0.780 63.954 63.200 -0.044 0.000 1.014 57 S HN 0.656 nan 8.310 nan 0.000 0.522 58 N N 1.402 120.083 118.700 -0.031 0.000 2.780 58 N HA -0.164 4.580 4.740 0.008 0.000 0.248 58 N C -0.260 175.237 175.510 -0.022 0.000 1.102 58 N CA 0.706 53.741 53.050 -0.025 0.000 0.697 58 N CB -1.113 37.359 38.487 -0.024 0.000 1.028 58 N HN 0.746 nan 8.380 nan 0.000 0.554 59 K N -1.101 119.286 120.400 -0.022 0.000 3.096 59 K HA -0.258 4.067 4.320 0.008 0.000 0.266 59 K C -1.171 175.421 176.600 -0.013 0.000 1.043 59 K CA 1.058 57.335 56.287 -0.015 0.000 0.758 59 K CB -0.522 31.972 32.500 -0.009 0.000 1.260 59 K HN 0.198 nan 8.250 nan 0.000 0.481 60 K N 1.140 121.527 120.400 -0.023 0.000 2.185 60 K HA 0.396 4.721 4.320 0.008 0.000 0.269 60 K C -0.088 176.497 176.600 -0.025 0.000 0.987 60 K CA -0.378 55.893 56.287 -0.028 0.000 0.865 60 K CB 1.969 34.439 32.500 -0.050 0.000 1.090 60 K HN 0.165 nan 8.250 nan 0.000 0.450 61 T N 2.110 116.657 114.554 -0.011 0.000 2.900 61 T HA 0.648 5.003 4.350 0.008 0.000 0.303 61 T C -0.647 174.063 174.700 0.017 0.000 1.142 61 T CA -0.554 61.552 62.100 0.010 0.000 1.007 61 T CB 1.487 70.373 68.868 0.031 0.000 1.156 61 T HN 0.358 nan 8.240 nan 0.000 0.490 62 I N 1.533 122.130 120.570 0.044 0.000 2.569 62 I HA 0.391 4.566 4.170 0.008 0.000 0.290 62 I C -0.480 175.727 176.117 0.149 0.000 1.088 62 I CA -0.394 60.959 61.300 0.088 0.000 1.047 62 I CB 2.578 40.596 38.000 0.031 0.000 1.237 62 I HN 0.528 nan 8.210 nan 0.000 0.421 63 T N 6.646 121.312 114.554 0.187 0.000 2.770 63 T HA 0.477 4.832 4.350 0.008 0.000 0.283 63 T C -0.513 174.324 174.700 0.228 0.000 0.988 63 T CA -0.439 61.767 62.100 0.178 0.000 0.957 63 T CB 0.914 69.868 68.868 0.143 0.000 0.930 63 T HN 0.079 nan 8.240 nan 0.000 0.443 64 L N 3.785 125.137 121.223 0.214 0.000 2.278 64 L HA 0.465 4.809 4.340 0.008 0.000 0.287 64 L C 0.073 177.053 176.870 0.182 0.000 1.072 64 L CA -0.019 54.953 54.840 0.220 0.000 0.819 64 L CB 0.754 42.930 42.059 0.195 0.000 1.176 64 L HN 0.649 nan 8.230 nan 0.000 0.435 65 M N 4.330 124.035 119.600 0.173 0.000 2.209 65 M HA 0.534 5.018 4.480 0.008 0.000 0.355 65 M C -1.423 174.972 176.300 0.158 0.000 1.171 65 M CA -0.422 54.955 55.300 0.129 0.000 1.069 65 M CB 0.802 33.432 32.600 0.051 0.000 1.622 65 M HN 0.343 nan 8.290 nan 0.000 0.459 66 L N 3.804 125.128 121.223 0.168 0.000 2.370 66 L HA 0.600 4.944 4.340 0.008 0.000 0.266 66 L C -0.448 176.565 176.870 0.239 0.000 1.002 66 L CA -0.487 54.465 54.840 0.186 0.000 0.818 66 L CB 2.022 44.167 42.059 0.144 0.000 1.325 66 L HN 0.633 nan 8.230 nan 0.000 0.418 67 R N 0.626 121.259 120.500 0.220 0.000 2.349 67 R HA 0.366 4.710 4.340 0.008 0.000 0.299 67 R C 0.905 177.254 176.300 0.082 0.000 1.027 67 R CA -0.196 56.024 56.100 0.201 0.000 0.958 67 R CB 0.825 31.216 30.300 0.151 0.000 1.047 67 R HN 0.537 nan 8.270 nan 0.000 0.468 68 R N 1.722 122.227 120.500 0.007 0.000 2.075 68 R HA -0.174 4.171 4.340 0.008 0.000 0.232 68 R C 1.897 178.197 176.300 -0.001 0.000 1.126 68 R CA 1.586 57.683 56.100 -0.006 0.000 0.963 68 R CB -0.375 29.896 30.300 -0.048 0.000 0.858 68 R HN 0.710 nan 8.270 nan 0.000 0.435 69 N N 1.682 120.356 118.700 -0.044 0.000 2.091 69 N HA -0.194 4.551 4.740 0.008 0.000 0.193 69 N C 0.481 176.002 175.510 0.018 0.000 1.021 69 N CA 1.789 54.809 53.050 -0.051 0.000 0.862 69 N CB 0.002 38.419 38.487 -0.116 0.000 1.018 69 N HN 0.329 nan 8.380 nan 0.000 0.429 70 N N -0.095 118.617 118.700 0.019 0.000 2.232 70 N HA 0.033 4.778 4.740 0.008 0.000 0.240 70 N C 0.419 176.019 175.510 0.149 0.000 1.307 70 N CA -0.178 52.936 53.050 0.107 0.000 0.859 70 N CB -0.629 37.729 38.487 -0.215 0.000 1.260 70 N HN 0.195 nan 8.380 nan 0.000 0.501 71 L N 0.423 121.711 121.223 0.107 0.000 4.132 71 L HA -0.296 4.049 4.340 0.008 0.000 0.451 71 L C -0.479 176.508 176.870 0.195 0.000 1.099 71 L CA 0.875 55.772 54.840 0.095 0.000 0.977 71 L CB -1.465 40.586 42.059 -0.013 0.000 1.852 71 L HN 0.179 nan 8.230 nan 0.000 1.069 72 Y N -0.741 119.569 120.300 0.017 0.000 2.357 72 Y HA 0.280 4.834 4.550 0.007 0.000 0.340 72 Y C 0.822 176.751 175.900 0.048 0.000 1.260 72 Y CA -1.001 57.099 58.100 -0.000 0.000 1.425 72 Y CB 0.519 38.977 38.460 -0.003 0.000 1.326 72 Y HN -0.304 nan 8.280 nan 0.000 0.580 73 V N 4.662 124.692 119.914 0.193 0.000 2.461 73 V HA 0.045 4.170 4.120 0.008 0.000 0.275 73 V C 0.833 177.123 176.094 0.326 0.000 1.047 73 V CA -0.022 62.424 62.300 0.243 0.000 0.955 73 V CB 0.965 32.943 31.823 0.259 0.000 0.988 73 V HN 0.828 nan 8.190 nan 0.000 0.471 74 M N 3.391 123.173 119.600 0.304 0.000 2.486 74 M HA 0.361 4.846 4.480 0.008 0.000 0.264 74 M C 0.938 177.451 176.300 0.355 0.000 1.125 74 M CA 0.937 56.417 55.300 0.301 0.000 1.144 74 M CB 0.376 33.075 32.600 0.166 0.000 1.353 74 M HN 0.824 nan 8.290 nan 0.000 0.466 75 G N -0.434 108.548 108.800 0.302 0.000 2.327 75 G HA2 0.337 4.301 3.960 0.008 0.000 0.291 75 G HA3 0.337 4.301 3.960 0.008 0.000 0.291 75 G C -2.254 172.799 174.900 0.255 0.000 1.290 75 G CA -0.865 44.347 45.100 0.186 0.000 0.857 75 G HN 0.248 nan 8.290 nan 0.000 0.520 76 Y N -1.009 119.335 120.300 0.074 0.000 2.638 76 Y HA 0.887 5.442 4.550 0.008 0.000 0.339 76 Y C -0.052 175.964 175.900 0.194 0.000 1.084 76 Y CA -0.942 57.219 58.100 0.102 0.000 1.068 76 Y CB 1.584 40.082 38.460 0.064 0.000 1.294 76 Y HN 1.296 nan 8.280 nan 0.000 0.480 77 S N 0.250 116.114 115.700 0.274 0.000 2.599 77 S HA 0.771 5.245 4.470 0.008 0.000 0.287 77 S C -1.895 172.860 174.600 0.259 0.000 1.105 77 S CA -0.688 57.650 58.200 0.230 0.000 0.899 77 S CB 2.447 65.747 63.200 0.167 0.000 1.100 77 S HN 0.942 nan 8.310 nan 0.000 0.482 78 D N -0.997 119.545 120.400 0.237 0.000 2.732 78 D HA 0.529 5.174 4.640 0.008 0.000 0.229 78 D C -3.426 172.985 176.300 0.184 0.000 1.152 78 D CA -1.976 52.138 54.000 0.189 0.000 0.854 78 D CB 0.663 41.571 40.800 0.180 0.000 1.590 78 D HN 0.227 nan 8.370 nan 0.000 0.468 79 P HA 0.175 nan 4.420 nan 0.000 0.262 79 P C -1.099 176.358 177.300 0.262 0.000 1.182 79 P CA 0.170 63.368 63.100 0.164 0.000 0.761 79 P CB 0.074 31.836 31.700 0.104 0.000 0.795 80 F N 2.418 122.392 119.950 0.040 0.000 2.588 80 F HA 0.299 4.830 4.527 0.007 0.000 0.310 80 F C 0.857 176.667 175.800 0.018 0.000 1.082 80 F CA -0.583 57.437 58.000 0.034 0.000 0.929 80 F CB 1.352 40.371 39.000 0.032 0.000 1.254 80 F HN 0.496 nan 8.300 nan 0.000 0.455 81 E N 0.958 120.834 120.200 -0.540 0.000 3.500 81 E HA -0.340 4.015 4.350 0.008 0.000 0.337 81 E C 0.859 177.370 176.600 -0.148 0.000 1.533 81 E CA 1.886 58.042 56.400 -0.407 0.000 1.949 81 E CB -0.977 28.445 29.700 -0.464 0.000 1.853 81 E HN 0.811 nan 8.360 nan 0.000 0.459 82 T N 0.891 115.384 114.554 -0.101 0.000 2.590 82 T HA -0.109 4.246 4.350 0.008 0.000 0.257 82 T C 1.241 175.936 174.700 -0.009 0.000 1.080 82 T CA 1.702 63.774 62.100 -0.046 0.000 1.180 82 T CB -0.282 68.563 68.868 -0.037 0.000 0.865 82 T HN 0.531 nan 8.240 nan 0.000 0.403 83 N N 0.760 119.465 118.700 0.008 0.000 2.235 83 N HA 0.118 4.863 4.740 0.008 0.000 0.231 83 N C -0.419 175.126 175.510 0.059 0.000 1.177 83 N CA -0.181 52.887 53.050 0.030 0.000 0.874 83 N CB 0.483 38.982 38.487 0.020 0.000 1.097 83 N HN 0.291 nan 8.380 nan 0.000 0.518 84 K N 0.585 121.040 120.400 0.091 0.000 2.144 84 K HA 0.297 4.622 4.320 0.008 0.000 0.270 84 K C -0.668 176.027 176.600 0.159 0.000 1.005 84 K CA -0.556 55.815 56.287 0.141 0.000 0.932 84 K CB 1.976 34.610 32.500 0.223 0.000 1.021 84 K HN 0.100 nan 8.250 nan 0.000 0.462 85 c N 3.514 122.191 118.600 0.128 0.000 2.264 85 c HA 0.356 4.930 4.570 0.008 0.000 0.324 85 c C -0.101 174.047 174.090 0.096 0.000 1.267 85 c CA -0.683 55.718 56.329 0.120 0.000 1.618 85 c CB -0.393 42.176 42.510 0.098 0.000 2.278 85 c HN 0.822 nan 8.230 nan 0.000 0.499 86 R N 4.886 125.400 120.500 0.023 0.000 2.207 86 R HA 0.486 4.831 4.340 0.008 0.000 0.334 86 R C -1.061 175.085 176.300 -0.256 0.000 1.013 86 R CA -0.357 55.600 56.100 -0.238 0.000 0.858 86 R CB 0.488 30.532 30.300 -0.427 0.000 1.094 86 R HN 0.832 nan 8.270 nan 0.000 0.457 87 Y N 1.078 121.158 120.300 -0.366 0.000 2.419 87 Y HA 0.468 5.022 4.550 0.007 0.000 0.328 87 Y C -0.620 174.962 175.900 -0.529 0.000 1.162 87 Y CA -1.029 56.892 58.100 -0.297 0.000 1.174 87 Y CB 1.093 39.449 38.460 -0.173 0.000 1.228 87 Y HN 0.409 nan 8.280 nan 0.000 0.473 88 H N 4.346 123.183 119.070 -0.389 0.000 3.092 88 H HA 0.433 4.994 4.556 0.008 0.000 0.308 88 H C -1.098 174.028 175.328 -0.337 0.000 1.047 88 H CA -0.568 55.153 56.048 -0.546 0.000 1.466 88 H CB 1.390 30.521 29.762 -1.052 0.000 1.597 88 H HN 0.632 nan 8.280 nan 0.000 0.512 89 I N 2.594 123.104 120.570 -0.100 0.000 2.385 89 I HA 0.112 4.287 4.170 0.008 0.000 0.294 89 I C 0.174 176.274 176.117 -0.028 0.000 0.988 89 I CA -0.659 60.642 61.300 0.001 0.000 1.265 89 I CB 0.812 38.852 38.000 0.066 0.000 1.388 89 I HN 0.262 nan 8.210 nan 0.000 0.480 90 F N 4.111 124.076 119.950 0.024 0.000 2.538 90 F HA -0.008 4.523 4.527 0.007 0.000 0.371 90 F C 1.688 177.488 175.800 0.000 0.000 1.087 90 F CA 0.241 58.244 58.000 0.005 0.000 1.250 90 F CB 0.094 39.123 39.000 0.049 0.000 1.110 90 F HN 0.545 nan 8.300 nan 0.000 0.570 91 N N 1.659 120.486 118.700 0.213 0.000 2.310 91 N HA -0.271 4.473 4.740 0.008 0.000 0.193 91 N C 0.611 176.199 175.510 0.130 0.000 1.001 91 N CA 1.794 54.922 53.050 0.131 0.000 0.890 91 N CB -0.150 38.410 38.487 0.122 0.000 0.972 91 N HN 0.650 nan 8.380 nan 0.000 0.445 92 D N -1.014 119.477 120.400 0.152 0.000 2.463 92 D HA 0.127 4.772 4.640 0.008 0.000 0.224 92 D C -0.419 175.942 176.300 0.102 0.000 1.174 92 D CA -0.256 53.802 54.000 0.096 0.000 0.829 92 D CB 0.053 40.885 40.800 0.053 0.000 0.993 92 D HN 0.110 nan 8.370 nan 0.000 0.497 93 I N 1.630 122.274 120.570 0.123 0.000 2.359 93 I HA 0.385 4.559 4.170 0.008 0.000 0.294 93 I C 0.267 176.430 176.117 0.076 0.000 0.987 93 I CA -0.636 60.728 61.300 0.107 0.000 1.225 93 I CB 1.125 39.201 38.000 0.126 0.000 1.366 93 I HN 0.080 nan 8.210 nan 0.000 0.466 94 S N 3.176 118.914 115.700 0.064 0.000 2.661 94 S HA 0.943 5.418 4.470 0.008 0.000 0.285 94 S C 0.107 174.732 174.600 0.042 0.000 1.138 94 S CA -0.216 58.013 58.200 0.048 0.000 0.855 94 S CB 2.044 65.270 63.200 0.043 0.000 1.136 94 S HN 1.219 nan 8.310 nan 0.000 0.484 95 G N 1.078 109.898 108.800 0.032 0.000 2.539 95 G HA2 -0.277 3.688 3.960 0.008 0.000 0.256 95 G HA3 -0.277 3.688 3.960 0.008 0.000 0.256 95 G C 0.697 175.613 174.900 0.027 0.000 1.233 95 G CA 0.362 45.479 45.100 0.027 0.000 0.936 95 G HN 1.264 nan 8.290 nan 0.000 0.571 96 T N 1.043 115.614 114.554 0.029 0.000 2.737 96 T HA -0.082 4.273 4.350 0.008 0.000 0.269 96 T C 2.026 176.747 174.700 0.035 0.000 1.040 96 T CA 2.157 64.274 62.100 0.029 0.000 1.142 96 T CB -0.348 68.543 68.868 0.038 0.000 0.861 96 T HN 0.572 nan 8.240 nan 0.000 0.456 97 E N 0.761 120.995 120.200 0.057 0.000 2.171 97 E HA -0.183 4.172 4.350 0.008 0.000 0.197 97 E C 2.495 179.099 176.600 0.007 0.000 0.997 97 E CA 0.902 57.341 56.400 0.065 0.000 0.810 97 E CB -0.144 29.611 29.700 0.093 0.000 0.738 97 E HN 0.463 nan 8.360 nan 0.000 0.467 98 R N 0.200 120.708 120.500 0.013 0.000 2.115 98 R HA -0.130 4.215 4.340 0.008 0.000 0.230 98 R C 2.315 178.593 176.300 -0.037 0.000 1.111 98 R CA 0.994 57.096 56.100 0.004 0.000 0.976 98 R CB -0.094 30.221 30.300 0.024 0.000 0.870 98 R HN 0.044 nan 8.270 nan 0.000 0.445 99 Q N 0.836 120.612 119.800 -0.040 0.000 2.187 99 Q HA -0.093 4.251 4.340 0.008 0.000 0.199 99 Q C 1.094 177.032 176.000 -0.104 0.000 0.957 99 Q CA 1.476 57.237 55.803 -0.069 0.000 0.857 99 Q CB 0.071 28.786 28.738 -0.038 0.000 0.929 99 Q HN 0.125 nan 8.270 nan 0.000 0.453 100 D N -0.971 119.379 120.400 -0.083 0.000 2.178 100 D HA -0.096 4.549 4.640 0.008 0.000 0.202 100 D C 1.652 177.784 176.300 -0.280 0.000 0.974 100 D CA 0.805 54.724 54.000 -0.135 0.000 0.841 100 D CB 0.133 40.901 40.800 -0.054 0.000 0.953 100 D HN 0.129 nan 8.370 nan 0.000 0.478 101 V N 0.676 120.449 119.914 -0.236 0.000 2.488 101 V HA -0.146 3.979 4.120 0.008 0.000 0.246 101 V C 2.381 178.333 176.094 -0.237 0.000 1.046 101 V CA 1.292 63.459 62.300 -0.222 0.000 1.053 101 V CB -0.192 31.573 31.823 -0.096 0.000 0.679 101 V HN 0.202 nan 8.190 nan 0.000 0.458 102 E N -0.031 119.976 120.200 -0.323 0.000 2.023 102 E HA -0.248 4.107 4.350 0.008 0.000 0.196 102 E C 2.266 178.607 176.600 -0.432 0.000 1.003 102 E CA 1.975 57.988 56.400 -0.645 0.000 0.809 102 E CB -0.166 29.155 29.700 -0.631 0.000 0.755 102 E HN 0.499 nan 8.360 nan 0.000 0.449 103 T N -0.243 114.146 114.554 -0.275 0.000 2.833 103 T HA -0.090 4.264 4.350 0.008 0.000 0.269 103 T C 1.632 176.257 174.700 -0.126 0.000 1.054 103 T CA 1.727 63.725 62.100 -0.171 0.000 1.135 103 T CB -0.133 68.663 68.868 -0.120 0.000 0.869 103 T HN 0.273 nan 8.240 nan 0.000 0.466 104 T N 1.417 115.885 114.554 -0.143 0.000 2.904 104 T HA 0.250 4.605 4.350 0.008 0.000 0.243 104 T C 2.006 176.661 174.700 -0.074 0.000 1.024 104 T CA 0.295 62.337 62.100 -0.096 0.000 1.158 104 T CB -0.370 68.415 68.868 -0.138 0.000 0.867 104 T HN 0.165 nan 8.240 nan 0.000 0.429 105 L N 0.517 121.684 121.223 -0.092 0.000 2.017 105 L HA -0.009 4.335 4.340 0.008 0.000 0.208 105 L C 0.717 177.573 176.870 -0.025 0.000 1.073 105 L CA 0.717 55.541 54.840 -0.026 0.000 0.745 105 L CB -0.172 41.893 42.059 0.010 0.000 0.894 105 L HN 0.312 nan 8.230 nan 0.000 0.432 106 c N 0.562 119.107 118.600 -0.092 0.000 2.288 106 c HA 0.262 4.837 4.570 0.008 0.000 0.328 106 c C -1.074 172.976 174.090 -0.068 0.000 1.071 106 c CA -1.117 55.180 56.329 -0.053 0.000 1.594 106 c CB -0.015 42.474 42.510 -0.035 0.000 1.700 106 c HN 0.235 nan 8.230 nan 0.000 0.436 107 P HA -0.085 nan 4.420 nan 0.000 0.230 107 P C 0.177 177.460 177.300 -0.029 0.000 1.158 107 P CA 1.150 64.228 63.100 -0.036 0.000 0.769 107 P CB -0.017 31.676 31.700 -0.013 0.000 0.807 108 N N 0.225 118.914 118.700 -0.019 0.000 2.446 108 N HA 0.360 5.104 4.740 0.008 0.000 0.265 108 N C -0.537 174.967 175.510 -0.010 0.000 0.975 108 N CA -0.488 52.556 53.050 -0.009 0.000 0.928 108 N CB 1.471 39.961 38.487 0.005 0.000 1.160 108 N HN -0.189 nan 8.380 nan 0.000 0.495 109 A N 3.456 126.267 122.820 -0.015 0.000 2.386 109 A HA 0.197 4.521 4.320 0.008 0.000 0.246 109 A C 0.989 178.575 177.584 0.005 0.000 1.089 109 A CA 0.074 52.105 52.037 -0.011 0.000 0.790 109 A CB 0.083 19.073 19.000 -0.016 0.000 1.042 109 A HN 1.083 nan 8.150 nan 0.000 0.497 110 N N -1.292 117.415 118.700 0.012 0.000 1.678 110 N HA -0.251 4.493 4.740 0.008 0.000 0.212 110 N C 1.374 176.901 175.510 0.028 0.000 1.147 110 N CA 1.772 54.833 53.050 0.017 0.000 4.069 110 N CB -1.378 37.117 38.487 0.014 0.000 0.680 110 N HN 0.968 nan 8.380 nan 0.000 0.280 111 S N 1.887 117.606 115.700 0.032 0.000 2.593 111 S HA 0.119 4.593 4.470 0.008 0.000 0.217 111 S C 0.576 175.219 174.600 0.072 0.000 0.966 111 S CA -0.190 58.039 58.200 0.048 0.000 0.914 111 S CB 0.223 63.450 63.200 0.044 0.000 0.776 111 S HN 0.192 nan 8.310 nan 0.000 0.523 112 R N 0.973 121.519 120.500 0.078 0.000 2.442 112 R HA 0.424 4.769 4.340 0.008 0.000 0.291 112 R C -1.097 175.281 176.300 0.130 0.000 1.069 112 R CA -0.097 56.089 56.100 0.144 0.000 1.022 112 R CB 1.160 31.564 30.300 0.175 0.000 0.976 112 R HN 0.155 nan 8.270 nan 0.000 0.443 113 V N 1.775 121.727 119.914 0.065 0.000 2.656 113 V HA 0.188 4.312 4.120 0.008 0.000 0.307 113 V C -0.240 175.548 176.094 -0.510 0.000 1.051 113 V CA -0.577 61.643 62.300 -0.133 0.000 0.893 113 V CB 2.369 34.105 31.823 -0.145 0.000 0.999 113 V HN 0.731 nan 8.190 nan 0.000 0.426 114 S N 3.784 119.111 115.700 -0.622 0.000 2.480 114 S HA 0.558 5.033 4.470 0.008 0.000 0.286 114 S C -0.414 173.739 174.600 -0.745 0.000 1.180 114 S CA -0.470 57.137 58.200 -0.988 0.000 1.075 114 S CB 0.508 63.313 63.200 -0.658 0.000 0.996 114 S HN 0.654 nan 8.310 nan 0.000 0.487 115 K N 4.025 123.908 120.400 -0.861 0.000 2.723 115 K HA 0.240 4.564 4.320 0.008 0.000 0.229 115 K C -0.984 175.310 176.600 -0.511 0.000 1.022 115 K CA -0.374 55.542 56.287 -0.619 0.000 1.045 115 K CB 0.243 32.365 32.500 -0.630 0.000 1.227 115 K HN 0.679 nan 8.250 nan 0.000 0.516 116 N N 2.602 121.090 118.700 -0.354 0.000 2.415 116 N HA 0.139 4.884 4.740 0.008 0.000 0.248 116 N C -0.296 175.073 175.510 -0.235 0.000 1.271 116 N CA -0.067 52.826 53.050 -0.262 0.000 0.913 116 N CB 0.857 39.234 38.487 -0.183 0.000 1.129 116 N HN 0.353 nan 8.380 nan 0.000 0.444 117 I N 1.493 121.892 120.570 -0.285 0.000 2.312 117 I HA 0.091 4.265 4.170 0.008 0.000 0.291 117 I C 0.151 176.019 176.117 -0.416 0.000 1.031 117 I CA -0.354 60.664 61.300 -0.471 0.000 1.293 117 I CB 0.495 38.087 38.000 -0.680 0.000 1.403 117 I HN 0.414 nan 8.210 nan 0.000 0.484 118 N N 8.363 126.821 118.700 -0.404 0.000 2.843 118 N HA 0.246 4.990 4.740 0.008 0.000 0.284 118 N C -0.983 174.548 175.510 0.035 0.000 1.274 118 N CA 0.137 53.113 53.050 -0.124 0.000 1.045 118 N CB -0.258 38.219 38.487 -0.016 0.000 1.370 118 N HN 0.481 nan 8.380 nan 0.000 0.525 119 F N -2.235 117.811 119.950 0.159 0.000 2.770 119 F HA 0.347 4.878 4.527 0.007 0.000 0.313 119 F C -0.564 175.403 175.800 0.278 0.000 1.154 119 F CA -1.916 56.188 58.000 0.174 0.000 0.923 119 F CB 0.483 39.580 39.000 0.160 0.000 1.301 119 F HN -0.142 nan 8.300 nan 0.000 0.449 120 D N -0.656 119.985 120.400 0.402 0.000 2.432 120 D HA 0.462 5.106 4.640 0.008 0.000 0.258 120 D C 0.504 176.829 176.300 0.041 0.000 1.146 120 D CA -0.271 53.842 54.000 0.187 0.000 1.015 120 D CB 1.518 42.367 40.800 0.081 0.000 1.107 120 D HN 0.632 nan 8.370 nan 0.000 0.529 121 S N -1.261 114.136 115.700 -0.506 0.000 2.650 121 S HA 0.058 4.533 4.470 0.008 0.000 0.219 121 S C 0.626 174.948 174.600 -0.463 0.000 0.960 121 S CA -0.513 57.203 58.200 -0.806 0.000 0.925 121 S CB -0.444 62.028 63.200 -1.214 0.000 0.775 121 S HN 0.343 nan 8.310 nan 0.000 0.525 122 R N 0.326 120.669 120.500 -0.262 0.000 2.539 122 R HA 0.247 4.592 4.340 0.008 0.000 0.275 122 R C 0.308 176.522 176.300 -0.143 0.000 1.077 122 R CA -0.429 55.532 56.100 -0.233 0.000 1.097 122 R CB 0.191 30.440 30.300 -0.084 0.000 1.018 122 R HN 0.164 nan 8.270 nan 0.000 0.483 123 Y N 2.398 122.655 120.300 -0.071 0.000 2.151 123 Y HA -0.142 4.412 4.550 0.007 0.000 0.284 123 Y C -0.632 175.245 175.900 -0.038 0.000 1.166 123 Y CA 1.438 59.507 58.100 -0.051 0.000 1.163 123 Y CB -1.447 36.986 38.460 -0.045 0.000 0.974 123 Y HN 0.584 nan 8.280 nan 0.000 0.511 124 P HA -0.121 nan 4.420 nan 0.000 0.218 124 P C 1.496 178.811 177.300 0.025 0.000 1.148 124 P CA 2.229 65.365 63.100 0.059 0.000 0.822 124 P CB -0.059 31.670 31.700 0.049 0.000 0.784 125 T N -0.452 114.114 114.554 0.020 0.000 2.732 125 T HA -0.054 4.301 4.350 0.008 0.000 0.261 125 T C 1.739 176.385 174.700 -0.090 0.000 1.040 125 T CA 0.988 63.080 62.100 -0.014 0.000 1.145 125 T CB -0.918 67.972 68.868 0.036 0.000 0.866 125 T HN 0.062 nan 8.240 nan 0.000 0.427 126 L N 0.751 121.949 121.223 -0.043 0.000 2.083 126 L HA -0.112 4.232 4.340 0.008 0.000 0.209 126 L C 2.650 179.479 176.870 -0.068 0.000 1.083 126 L CA 1.450 56.248 54.840 -0.070 0.000 0.752 126 L CB -0.596 41.507 42.059 0.074 0.000 0.899 126 L HN 0.375 nan 8.230 nan 0.000 0.433 127 E N -0.395 119.795 120.200 -0.016 0.000 2.150 127 E HA -0.134 4.220 4.350 0.008 0.000 0.193 127 E C 2.243 178.813 176.600 -0.050 0.000 0.985 127 E CA 1.277 57.662 56.400 -0.025 0.000 0.814 127 E CB 0.025 29.721 29.700 -0.007 0.000 0.752 127 E HN 0.388 nan 8.360 nan 0.000 0.466 128 S N 0.832 116.494 115.700 -0.062 0.000 2.402 128 S HA -0.071 4.403 4.470 0.008 0.000 0.229 128 S C 1.665 176.214 174.600 -0.086 0.000 1.021 128 S CA 0.772 58.935 58.200 -0.060 0.000 0.974 128 S CB 0.027 63.196 63.200 -0.051 0.000 0.800 128 S HN 0.107 nan 8.310 nan 0.000 0.484 129 K N 1.938 122.248 120.400 -0.150 0.000 2.137 129 K HA 0.272 4.596 4.320 0.008 0.000 0.202 129 K C 2.249 178.786 176.600 -0.105 0.000 1.052 129 K CA 1.027 57.204 56.287 -0.183 0.000 0.961 129 K CB -0.803 31.435 32.500 -0.437 0.000 0.741 129 K HN 0.347 nan 8.250 nan 0.000 0.452 130 A N 0.688 123.456 122.820 -0.086 0.000 2.067 130 A HA 0.068 4.393 4.320 0.008 0.000 0.219 130 A C 1.204 178.769 177.584 -0.032 0.000 1.158 130 A CA 1.341 53.352 52.037 -0.042 0.000 0.661 130 A CB -0.633 18.345 19.000 -0.036 0.000 0.801 130 A HN 0.392 nan 8.150 nan 0.000 0.452 131 G N -1.494 107.284 108.800 -0.037 0.000 2.326 131 G HA2 -0.007 3.958 3.960 0.008 0.000 0.286 131 G HA3 -0.007 3.958 3.960 0.008 0.000 0.286 131 G C -0.241 174.645 174.900 -0.022 0.000 1.096 131 G CA 0.339 45.424 45.100 -0.025 0.000 1.003 131 G HN 1.193 nan 8.290 nan 0.000 0.503 132 V N -0.772 119.126 119.914 -0.026 0.000 3.078 132 V HA 0.619 4.743 4.120 0.008 0.000 0.311 132 V C 1.159 177.238 176.094 -0.024 0.000 1.138 132 V CA -0.363 61.921 62.300 -0.026 0.000 1.007 132 V CB 1.884 33.688 31.823 -0.032 0.000 1.045 132 V HN 0.350 nan 8.190 nan 0.000 0.432 133 K N 1.148 121.535 120.400 -0.022 0.000 2.186 133 K HA 0.221 4.545 4.320 0.008 0.000 0.202 133 K C 0.406 176.992 176.600 -0.023 0.000 1.052 133 K CA 0.894 57.170 56.287 -0.018 0.000 0.965 133 K CB 0.342 32.833 32.500 -0.015 0.000 0.746 133 K HN 0.514 nan 8.250 nan 0.000 0.457 134 S N 0.355 116.036 115.700 -0.031 0.000 2.536 134 S HA 0.222 4.696 4.470 0.008 0.000 0.271 134 S C -1.378 173.187 174.600 -0.059 0.000 1.134 134 S CA -1.123 57.050 58.200 -0.043 0.000 0.897 134 S CB 1.218 64.393 63.200 -0.042 0.000 1.094 134 S HN 0.279 nan 8.310 nan 0.000 0.473 135 R N 2.609 123.058 120.500 -0.084 0.000 2.458 135 R HA 0.375 4.719 4.340 0.008 0.000 0.303 135 R C 0.290 176.523 176.300 -0.111 0.000 1.013 135 R CA 1.147 57.180 56.100 -0.112 0.000 1.026 135 R CB -0.211 29.978 30.300 -0.184 0.000 0.948 135 R HN 1.183 nan 8.270 nan 0.000 0.417 136 S N 1.554 117.197 115.700 -0.095 0.000 2.254 136 S HA -0.162 4.313 4.470 0.008 0.000 0.183 136 S C 1.019 175.582 174.600 -0.061 0.000 0.611 136 S CA -0.057 58.099 58.200 -0.072 0.000 1.225 136 S CB -0.957 62.214 63.200 -0.049 0.000 0.789 136 S HN 0.668 nan 8.310 nan 0.000 0.483 137 Q N 1.217 120.983 119.800 -0.058 0.000 2.435 137 Q HA 0.360 4.704 4.340 0.008 0.000 0.207 137 Q C 0.617 176.579 176.000 -0.063 0.000 0.956 137 Q CA 1.158 56.931 55.803 -0.049 0.000 0.917 137 Q CB 0.539 29.254 28.738 -0.039 0.000 0.997 137 Q HN 0.592 nan 8.270 nan 0.000 0.497 138 V N 1.205 121.068 119.914 -0.084 0.000 2.427 138 V HA 0.164 4.289 4.120 0.008 0.000 0.286 138 V C -0.641 175.365 176.094 -0.147 0.000 1.034 138 V CA -0.652 61.590 62.300 -0.096 0.000 0.893 138 V CB 1.520 33.293 31.823 -0.084 0.000 0.982 138 V HN 0.137 nan 8.190 nan 0.000 0.452 139 Q N 4.600 124.311 119.800 -0.149 0.000 2.306 139 Q HA 0.462 4.806 4.340 0.008 0.000 0.241 139 Q C -1.240 174.575 176.000 -0.308 0.000 0.948 139 Q CA -0.632 55.036 55.803 -0.225 0.000 0.886 139 Q CB 1.762 30.407 28.738 -0.156 0.000 1.227 139 Q HN 0.571 nan 8.270 nan 0.000 0.457 140 L N 0.083 120.979 121.223 -0.544 0.000 2.319 140 L HA 0.840 5.185 4.340 0.008 0.000 0.267 140 L C 0.061 176.654 176.870 -0.463 0.000 1.011 140 L CA 0.051 54.553 54.840 -0.563 0.000 0.818 140 L CB 2.117 43.678 42.059 -0.831 0.000 1.316 140 L HN 0.842 nan 8.230 nan 0.000 0.432 141 G N 0.924 109.577 108.800 -0.244 0.000 2.358 141 G HA2 0.244 4.208 3.960 0.008 0.000 0.303 141 G HA3 0.244 4.208 3.960 0.008 0.000 0.303 141 G C 0.024 174.824 174.900 -0.167 0.000 1.537 141 G CA -0.761 44.255 45.100 -0.140 0.000 0.928 141 G HN 0.296 nan 8.290 nan 0.000 0.656 142 I N 0.450 120.861 120.570 -0.266 0.000 2.142 142 I HA -0.136 4.039 4.170 0.008 0.000 0.240 142 I C 2.843 178.857 176.117 -0.172 0.000 1.078 142 I CA 1.731 62.865 61.300 -0.278 0.000 1.343 142 I CB -0.994 36.669 38.000 -0.561 0.000 1.046 142 I HN 0.651 nan 8.210 nan 0.000 0.405 143 Q N 0.378 120.078 119.800 -0.165 0.000 2.226 143 Q HA -0.067 4.278 4.340 0.008 0.000 0.204 143 Q C 2.197 178.149 176.000 -0.079 0.000 0.975 143 Q CA 1.129 56.868 55.803 -0.107 0.000 0.866 143 Q CB -0.306 28.376 28.738 -0.093 0.000 0.915 143 Q HN 0.505 nan 8.270 nan 0.000 0.440 144 I N -0.485 120.034 120.570 -0.085 0.000 2.286 144 I HA -0.214 3.961 4.170 0.008 0.000 0.245 144 I C 1.834 177.928 176.117 -0.038 0.000 1.104 144 I CA 0.492 61.752 61.300 -0.068 0.000 1.397 144 I CB -0.116 37.827 38.000 -0.096 0.000 1.072 144 I HN 0.236 nan 8.210 nan 0.000 0.417 145 L N 1.121 122.322 121.223 -0.037 0.000 2.017 145 L HA -0.263 4.082 4.340 0.008 0.000 0.208 145 L C 2.033 178.929 176.870 0.042 0.000 1.073 145 L CA 2.108 56.961 54.840 0.021 0.000 0.745 145 L CB -0.785 41.291 42.059 0.029 0.000 0.894 145 L HN 0.194 nan 8.230 nan 0.000 0.432 146 D N -1.414 118.982 120.400 -0.006 0.000 2.106 146 D HA -0.253 4.391 4.640 0.008 0.000 0.191 146 D C 2.379 178.661 176.300 -0.031 0.000 0.997 146 D CA 1.646 55.632 54.000 -0.023 0.000 0.834 146 D CB -0.185 40.586 40.800 -0.049 0.000 0.956 146 D HN 0.393 nan 8.370 nan 0.000 0.448 147 S N -1.053 114.627 115.700 -0.033 0.000 2.400 147 S HA -0.174 4.301 4.470 0.008 0.000 0.232 147 S C 1.730 176.309 174.600 -0.036 0.000 1.025 147 S CA 1.677 59.855 58.200 -0.037 0.000 0.993 147 S CB -0.414 62.765 63.200 -0.035 0.000 0.808 147 S HN 0.282 nan 8.310 nan 0.000 0.478 148 N N 0.700 119.400 118.700 -0.000 0.000 2.250 148 N HA 0.207 4.952 4.740 0.008 0.000 0.181 148 N C 1.614 177.033 175.510 -0.151 0.000 1.017 148 N CA 1.150 54.206 53.050 0.010 0.000 0.866 148 N CB -0.260 38.340 38.487 0.188 0.000 0.985 148 N HN 0.383 nan 8.380 nan 0.000 0.429 149 I N 0.406 120.901 120.570 -0.125 0.000 2.145 149 I HA -0.271 3.904 4.170 0.008 0.000 0.244 149 I C 2.287 178.245 176.117 -0.264 0.000 1.075 149 I CA 1.524 62.643 61.300 -0.302 0.000 1.332 149 I CB -0.636 37.295 38.000 -0.116 0.000 1.033 149 I HN 0.252 nan 8.210 nan 0.000 0.410 150 G N 0.338 109.049 108.800 -0.148 0.000 2.509 150 G HA2 -0.184 3.781 3.960 0.008 0.000 0.218 150 G HA3 -0.184 3.781 3.960 0.008 0.000 0.218 150 G C 1.636 176.469 174.900 -0.112 0.000 1.124 150 G CA 0.357 45.392 45.100 -0.109 0.000 0.776 150 G HN 0.376 nan 8.290 nan 0.000 0.547 151 K N -0.419 119.894 120.400 -0.145 0.000 2.400 151 K HA 0.210 4.535 4.320 0.008 0.000 0.194 151 K C 1.554 178.027 176.600 -0.212 0.000 1.033 151 K CA 0.102 56.312 56.287 -0.127 0.000 1.021 151 K CB 0.228 32.669 32.500 -0.099 0.000 0.808 151 K HN 0.258 nan 8.250 nan 0.000 0.505 152 I N -0.637 119.705 120.570 -0.381 0.000 3.443 152 I HA -0.008 4.166 4.170 0.008 0.000 0.277 152 I C 0.954 176.895 176.117 -0.293 0.000 1.169 152 I CA 0.335 61.265 61.300 -0.616 0.000 1.419 152 I CB -0.321 37.074 38.000 -1.009 0.000 1.331 152 I HN -0.165 nan 8.210 nan 0.000 0.458 153 S N 1.277 116.846 115.700 -0.218 0.000 2.465 153 S HA 0.361 4.836 4.470 0.008 0.000 0.280 153 S C 1.104 175.737 174.600 0.056 0.000 1.232 153 S CA 0.656 58.819 58.200 -0.061 0.000 1.066 153 S CB -0.220 62.922 63.200 -0.097 0.000 0.929 153 S HN 0.717 nan 8.310 nan 0.000 0.494 154 G N 2.889 111.804 108.800 0.193 0.000 2.221 154 G HA2 -0.205 3.760 3.960 0.008 0.000 0.265 154 G HA3 -0.205 3.760 3.960 0.008 0.000 0.265 154 G C 0.076 175.123 174.900 0.245 0.000 1.041 154 G CA 0.273 45.531 45.100 0.264 0.000 0.807 154 G HN 1.723 nan 8.290 nan 0.000 0.502 155 V N -2.537 117.557 119.914 0.299 0.000 2.483 155 V HA 0.774 4.898 4.120 0.008 0.000 0.295 155 V C 1.464 177.781 176.094 0.372 0.000 1.035 155 V CA 0.055 62.512 62.300 0.262 0.000 0.896 155 V CB 1.749 33.707 31.823 0.224 0.000 0.986 155 V HN 0.296 nan 8.190 nan 0.000 0.447 156 M N 3.796 123.560 119.600 0.274 0.000 2.065 156 M HA -0.009 4.476 4.480 0.008 0.000 0.259 156 M C 0.813 177.177 176.300 0.106 0.000 1.071 156 M CA 1.947 57.398 55.300 0.253 0.000 1.109 156 M CB 0.145 32.825 32.600 0.133 0.000 1.313 156 M HN 0.798 nan 8.290 nan 0.000 0.408 157 S N -0.672 115.068 115.700 0.066 0.000 2.502 157 S HA 0.438 4.913 4.470 0.008 0.000 0.304 157 S C -0.638 173.983 174.600 0.036 0.000 1.097 157 S CA -0.766 57.399 58.200 -0.057 0.000 1.045 157 S CB 1.181 64.368 63.200 -0.021 0.000 1.019 157 S HN 0.411 nan 8.310 nan 0.000 0.481 158 F N -0.302 119.674 119.950 0.043 0.000 2.825 158 F HA 0.523 5.055 4.527 0.008 0.000 0.322 158 F C 0.192 176.023 175.800 0.052 0.000 1.127 158 F CA -0.822 57.203 58.000 0.042 0.000 1.164 158 F CB -0.823 38.198 39.000 0.035 0.000 1.101 158 F HN 0.496 nan 8.300 nan 0.000 0.529 159 T N 1.209 115.853 114.554 0.149 0.000 0.543 159 T HA -0.202 4.152 4.350 0.008 0.000 0.774 159 T C 0.912 175.773 174.700 0.269 0.000 0.992 159 T CA 0.856 63.059 62.100 0.173 0.000 4.075 159 T CB -0.184 68.768 68.868 0.139 0.000 2.302 159 T HN 0.689 nan 8.240 nan 0.000 0.398 160 E N 1.939 122.273 120.200 0.224 0.000 2.153 160 E HA -0.144 4.210 4.350 0.008 0.000 0.194 160 E C 2.202 178.909 176.600 0.178 0.000 0.988 160 E CA 1.056 57.628 56.400 0.287 0.000 0.811 160 E CB 0.011 29.862 29.700 0.252 0.000 0.746 160 E HN 0.467 nan 8.360 nan 0.000 0.466 161 K N 0.377 120.840 120.400 0.105 0.000 2.097 161 K HA -0.118 4.207 4.320 0.008 0.000 0.206 161 K C 1.985 178.633 176.600 0.080 0.000 1.049 161 K CA 1.393 57.712 56.287 0.054 0.000 0.933 161 K CB 0.037 32.560 32.500 0.039 0.000 0.717 161 K HN 0.080 nan 8.250 nan 0.000 0.442 162 T N 0.720 115.348 114.554 0.123 0.000 2.701 162 T HA -0.136 4.219 4.350 0.008 0.000 0.263 162 T C 1.699 176.469 174.700 0.117 0.000 1.040 162 T CA 1.255 63.417 62.100 0.104 0.000 1.147 162 T CB -0.157 68.785 68.868 0.123 0.000 0.865 162 T HN 0.382 nan 8.240 nan 0.000 0.426 163 E N 0.891 121.223 120.200 0.220 0.000 2.038 163 E HA -0.160 4.195 4.350 0.008 0.000 0.195 163 E C 2.468 179.250 176.600 0.303 0.000 1.000 163 E CA 1.084 57.644 56.400 0.267 0.000 0.803 163 E CB -0.223 29.780 29.700 0.506 0.000 0.750 163 E HN 0.447 nan 8.360 nan 0.000 0.448 164 A N 0.940 123.921 122.820 0.268 0.000 1.908 164 A HA -0.265 4.059 4.320 0.008 0.000 0.218 164 A C 1.955 179.585 177.584 0.077 0.000 1.181 164 A CA 1.842 53.956 52.037 0.128 0.000 0.627 164 A CB -0.587 18.344 19.000 -0.114 0.000 0.818 164 A HN 0.320 nan 8.150 nan 0.000 0.445 165 E N -1.525 118.710 120.200 0.058 0.000 2.077 165 E HA -0.184 4.170 4.350 0.008 0.000 0.193 165 E C 1.726 178.344 176.600 0.031 0.000 0.989 165 E CA 1.269 57.685 56.400 0.028 0.000 0.800 165 E CB -0.263 29.453 29.700 0.026 0.000 0.746 165 E HN 0.672 nan 8.360 nan 0.000 0.452 166 F N 1.133 121.038 119.950 -0.075 0.000 2.095 166 F HA -0.244 4.288 4.527 0.008 0.000 0.298 166 F C 1.793 177.538 175.800 -0.091 0.000 1.104 166 F CA 1.172 59.095 58.000 -0.128 0.000 1.232 166 F CB -0.176 38.678 39.000 -0.244 0.000 0.987 166 F HN 0.009 nan 8.300 nan 0.000 0.475 167 L N -0.020 121.029 121.223 -0.289 0.000 2.156 167 L HA -0.124 4.220 4.340 0.008 0.000 0.208 167 L C 2.445 179.235 176.870 -0.134 0.000 1.095 167 L CA 1.249 55.926 54.840 -0.272 0.000 0.770 167 L CB -1.581 40.543 42.059 0.108 0.000 0.914 167 L HN 0.269 nan 8.230 nan 0.000 0.439 168 L N -1.577 119.620 121.223 -0.043 0.000 2.017 168 L HA -0.211 4.134 4.340 0.008 0.000 0.208 168 L C 2.511 179.348 176.870 -0.054 0.000 1.073 168 L CA 0.772 55.618 54.840 0.010 0.000 0.745 168 L CB -0.510 41.552 42.059 0.005 0.000 0.894 168 L HN 0.027 nan 8.230 nan 0.000 0.432 169 V N -0.196 119.639 119.914 -0.131 0.000 2.270 169 V HA -0.286 3.838 4.120 0.008 0.000 0.245 169 V C 2.678 178.672 176.094 -0.166 0.000 1.043 169 V CA 1.914 64.125 62.300 -0.147 0.000 1.014 169 V CB -0.840 30.899 31.823 -0.139 0.000 0.645 169 V HN 0.484 nan 8.190 nan 0.000 0.447 170 A N -0.273 122.348 122.820 -0.331 0.000 1.898 170 A HA -0.145 4.179 4.320 0.008 0.000 0.216 170 A C 2.163 179.669 177.584 -0.129 0.000 1.181 170 A CA 1.794 53.657 52.037 -0.291 0.000 0.620 170 A CB -0.571 18.050 19.000 -0.633 0.000 0.819 170 A HN 0.504 nan 8.150 nan 0.000 0.442 171 I N -0.482 120.029 120.570 -0.099 0.000 2.208 171 I HA -0.330 3.844 4.170 0.008 0.000 0.245 171 I C 2.800 178.948 176.117 0.053 0.000 1.097 171 I CA 1.556 62.851 61.300 -0.008 0.000 1.363 171 I CB -0.377 37.617 38.000 -0.010 0.000 1.051 171 I HN 0.445 nan 8.210 nan 0.000 0.413 172 Q N -0.082 119.761 119.800 0.071 0.000 2.079 172 Q HA -0.162 4.183 4.340 0.008 0.000 0.200 172 Q C 2.321 178.383 176.000 0.103 0.000 0.974 172 Q CA 1.435 57.291 55.803 0.088 0.000 0.840 172 Q CB -0.057 28.700 28.738 0.032 0.000 0.898 172 Q HN 0.524 nan 8.270 nan 0.000 0.430 173 M N -0.748 118.904 119.600 0.088 0.000 2.288 173 M HA -0.103 4.382 4.480 0.008 0.000 0.266 173 M C 1.721 178.159 176.300 0.230 0.000 1.072 173 M CA 0.844 56.255 55.300 0.184 0.000 1.132 173 M CB 0.425 33.110 32.600 0.141 0.000 1.386 173 M HN 0.044 nan 8.290 nan 0.000 0.432 174 V N -1.838 118.166 119.914 0.150 0.000 2.695 174 V HA -0.013 4.111 4.120 0.008 0.000 0.230 174 V C 2.017 178.121 176.094 0.016 0.000 1.110 174 V CA 1.216 63.594 62.300 0.131 0.000 1.159 174 V CB -0.270 31.663 31.823 0.184 0.000 0.875 174 V HN 0.256 nan 8.190 nan 0.000 0.502 175 S N -0.064 115.640 115.700 0.006 0.000 2.383 175 S HA -0.133 4.341 4.470 0.008 0.000 0.227 175 S C 1.890 176.446 174.600 -0.073 0.000 1.026 175 S CA 1.145 59.314 58.200 -0.052 0.000 0.981 175 S CB -0.224 62.954 63.200 -0.038 0.000 0.818 175 S HN 0.504 nan 8.310 nan 0.000 0.472 176 E N 1.936 122.145 120.200 0.015 0.000 2.028 176 E HA -0.005 4.350 4.350 0.008 0.000 0.191 176 E C 2.491 179.160 176.600 0.114 0.000 0.988 176 E CA 1.122 57.576 56.400 0.090 0.000 0.799 176 E CB -0.813 28.993 29.700 0.177 0.000 0.755 176 E HN 0.434 nan 8.360 nan 0.000 0.447 177 A N 1.762 124.652 122.820 0.116 0.000 1.915 177 A HA -0.256 4.068 4.320 0.008 0.000 0.220 177 A C 2.427 179.998 177.584 -0.021 0.000 1.198 177 A CA 2.878 54.977 52.037 0.104 0.000 0.647 177 A CB -0.822 18.270 19.000 0.153 0.000 0.825 177 A HN 0.294 nan 8.150 nan 0.000 0.456 178 A N -1.088 121.658 122.820 -0.123 0.000 2.015 178 A HA -0.094 4.230 4.320 0.008 0.000 0.219 178 A C 2.226 179.686 177.584 -0.206 0.000 1.163 178 A CA 1.412 53.331 52.037 -0.197 0.000 0.646 178 A CB -0.371 18.487 19.000 -0.236 0.000 0.806 178 A HN 0.573 nan 8.150 nan 0.000 0.448 179 R N -2.156 118.157 120.500 -0.311 0.000 2.119 179 R HA 0.099 4.444 4.340 0.008 0.000 0.222 179 R C -0.699 175.215 176.300 -0.642 0.000 1.088 179 R CA 0.502 56.259 56.100 -0.572 0.000 0.984 179 R CB 0.029 29.640 30.300 -1.149 0.000 0.884 179 R HN 0.462 nan 8.270 nan 0.000 0.447 180 F N 0.464 120.410 119.950 -0.006 0.000 2.460 180 F HA 0.298 4.829 4.527 0.006 0.000 0.341 180 F C 0.988 176.839 175.800 0.085 0.000 1.130 180 F CA -1.021 57.029 58.000 0.083 0.000 0.962 180 F CB 1.595 40.672 39.000 0.128 0.000 1.171 180 F HN -0.403 nan 8.300 nan 0.000 0.436 181 K N 1.960 122.515 120.400 0.258 0.000 2.152 181 K HA -0.233 4.091 4.320 0.008 0.000 0.206 181 K C 1.859 178.580 176.600 0.202 0.000 1.048 181 K CA 1.410 57.804 56.287 0.179 0.000 0.933 181 K CB -0.292 32.299 32.500 0.151 0.000 0.721 181 K HN 0.745 nan 8.250 nan 0.000 0.447 182 Y N 1.132 121.543 120.300 0.187 0.000 2.181 182 Y HA -0.143 4.411 4.550 0.006 0.000 0.288 182 Y C 1.950 177.913 175.900 0.105 0.000 1.146 182 Y CA 1.465 59.633 58.100 0.113 0.000 1.164 182 Y CB -0.100 38.408 38.460 0.081 0.000 0.982 182 Y HN -0.036 nan 8.280 nan 0.000 0.515 183 I N -0.236 120.427 120.570 0.155 0.000 2.500 183 I HA -0.187 3.988 4.170 0.008 0.000 0.252 183 I C 2.413 178.579 176.117 0.082 0.000 1.142 183 I CA 1.314 62.660 61.300 0.077 0.000 1.451 183 I CB -0.489 37.643 38.000 0.221 0.000 1.093 183 I HN 0.270 nan 8.210 nan 0.000 0.430 184 E N 1.729 122.006 120.200 0.129 0.000 2.085 184 E HA -0.258 4.096 4.350 0.008 0.000 0.194 184 E C 1.782 178.446 176.600 0.108 0.000 0.994 184 E CA 1.429 57.935 56.400 0.176 0.000 0.801 184 E CB 0.023 29.782 29.700 0.098 0.000 0.743 184 E HN 0.480 nan 8.360 nan 0.000 0.453 185 N N 0.033 118.720 118.700 -0.021 0.000 2.331 185 N HA -0.106 4.638 4.740 0.008 0.000 0.180 185 N C 1.815 177.207 175.510 -0.197 0.000 1.019 185 N CA 0.597 53.593 53.050 -0.090 0.000 0.881 185 N CB -0.015 38.406 38.487 -0.111 0.000 0.972 185 N HN 0.280 nan 8.380 nan 0.000 0.435 186 Q N 0.667 120.275 119.800 -0.319 0.000 2.124 186 Q HA -0.044 4.300 4.340 0.008 0.000 0.202 186 Q C 2.150 177.884 176.000 -0.444 0.000 0.977 186 Q CA 0.839 56.373 55.803 -0.448 0.000 0.850 186 Q CB -0.302 28.168 28.738 -0.447 0.000 0.901 186 Q HN 0.210 nan 8.270 nan 0.000 0.429 187 V N 1.043 120.890 119.914 -0.111 0.000 2.548 187 V HA -0.182 3.943 4.120 0.008 0.000 0.249 187 V C 2.188 178.338 176.094 0.093 0.000 1.055 187 V CA 1.329 63.651 62.300 0.037 0.000 1.065 187 V CB -0.277 31.651 31.823 0.176 0.000 0.681 187 V HN 0.290 nan 8.190 nan 0.000 0.462 188 K N -0.301 120.134 120.400 0.058 0.000 2.057 188 K HA -0.119 4.206 4.320 0.008 0.000 0.206 188 K C 2.117 178.715 176.600 -0.002 0.000 1.050 188 K CA 1.682 57.984 56.287 0.026 0.000 0.935 188 K CB -0.379 32.110 32.500 -0.018 0.000 0.715 188 K HN 0.361 nan 8.250 nan 0.000 0.439 189 T N 1.413 115.912 114.554 -0.092 0.000 3.025 189 T HA -0.040 4.315 4.350 0.008 0.000 0.270 189 T C 0.892 175.524 174.700 -0.113 0.000 1.126 189 T CA 0.919 62.948 62.100 -0.118 0.000 1.105 189 T CB -0.055 68.702 68.868 -0.185 0.000 0.884 189 T HN 0.219 nan 8.240 nan 0.000 0.522 190 N N -0.466 118.166 118.700 -0.114 0.000 2.240 190 N HA 0.171 4.916 4.740 0.008 0.000 0.240 190 N C 0.487 176.039 175.510 0.070 0.000 1.277 190 N CA -0.195 52.809 53.050 -0.076 0.000 0.873 190 N CB 0.267 38.615 38.487 -0.231 0.000 1.222 190 N HN 0.173 nan 8.380 nan 0.000 0.507 191 F N 2.760 122.671 119.950 -0.066 0.000 2.147 191 F HA -0.146 4.389 4.527 0.013 0.000 0.301 191 F C 1.347 177.140 175.800 -0.012 0.000 1.084 191 F CA 1.445 59.420 58.000 -0.042 0.000 1.268 191 F CB 0.060 39.037 39.000 -0.039 0.000 1.009 191 F HN 0.058 nan 8.300 nan 0.000 0.486 192 N N 0.517 119.268 118.700 0.085 0.000 2.295 192 N HA 0.097 4.842 4.740 0.008 0.000 0.221 192 N C -0.144 175.362 175.510 -0.006 0.000 1.129 192 N CA 0.087 53.151 53.050 0.024 0.000 0.836 192 N CB 0.086 38.608 38.487 0.058 0.000 1.040 192 N HN 0.461 nan 8.380 nan 0.000 0.494 193 R N -2.003 118.494 120.500 -0.005 0.000 2.762 193 R HA 0.748 5.093 4.340 0.008 0.000 0.271 193 R C -1.547 174.778 176.300 0.041 0.000 1.038 193 R CA -0.994 55.113 56.100 0.012 0.000 0.906 193 R CB 0.490 30.807 30.300 0.028 0.000 1.259 193 R HN -0.132 nan 8.270 nan 0.000 0.457 194 A N 0.839 123.680 122.820 0.035 0.000 2.304 194 A HA 0.716 5.040 4.320 0.008 0.000 0.301 194 A C -0.729 176.928 177.584 0.122 0.000 1.132 194 A CA -0.541 51.510 52.037 0.025 0.000 0.819 194 A CB 0.112 19.095 19.000 -0.029 0.000 1.094 194 A HN 0.597 nan 8.150 nan 0.000 0.492 195 F N 0.184 120.102 119.950 -0.052 0.000 2.613 195 F HA 0.581 5.114 4.527 0.009 0.000 0.310 195 F C -0.706 175.070 175.800 -0.040 0.000 1.085 195 F CA -1.470 56.505 58.000 -0.042 0.000 0.945 195 F CB 1.272 40.247 39.000 -0.041 0.000 1.298 195 F HN 0.389 nan 8.300 nan 0.000 0.455 196 N N 2.530 121.299 118.700 0.115 0.000 2.472 196 N HA 0.327 5.072 4.740 0.008 0.000 0.277 196 N C -2.739 172.837 175.510 0.110 0.000 1.081 196 N CA -1.316 51.739 53.050 0.007 0.000 0.973 196 N CB 1.134 39.636 38.487 0.025 0.000 1.105 196 N HN 0.367 nan 8.380 nan 0.000 0.470 197 P HA -0.038 nan 4.420 nan 0.000 0.260 197 P C -0.179 177.174 177.300 0.087 0.000 1.185 197 P CA 0.016 63.160 63.100 0.073 0.000 0.763 197 P CB 0.141 31.817 31.700 -0.038 0.000 0.776 198 N N 4.485 123.263 118.700 0.129 0.000 2.445 198 N HA 0.203 4.947 4.740 0.008 0.000 0.264 198 N C -2.013 173.529 175.510 0.052 0.000 1.227 198 N CA -2.164 50.936 53.050 0.084 0.000 0.963 198 N CB -0.609 37.936 38.487 0.098 0.000 1.188 198 N HN 0.065 nan 8.380 nan 0.000 0.491 199 P HA -0.190 nan 4.420 nan 0.000 0.217 199 P C 1.007 178.308 177.300 0.001 0.000 1.148 199 P CA 1.759 64.862 63.100 0.006 0.000 0.828 199 P CB 0.172 31.873 31.700 0.002 0.000 0.783 200 K N 0.189 120.591 120.400 0.003 0.000 2.076 200 K HA -0.086 4.238 4.320 0.008 0.000 0.204 200 K C 1.907 178.499 176.600 -0.014 0.000 1.051 200 K CA 1.225 57.483 56.287 -0.049 0.000 0.949 200 K CB -0.522 31.854 32.500 -0.207 0.000 0.726 200 K HN 0.025 nan 8.250 nan 0.000 0.443 201 V N 0.131 120.121 119.914 0.127 0.000 2.392 201 V HA -0.208 3.916 4.120 0.008 0.000 0.249 201 V C 1.977 178.062 176.094 -0.015 0.000 1.059 201 V CA 1.459 63.837 62.300 0.129 0.000 1.051 201 V CB -0.521 31.407 31.823 0.175 0.000 0.658 201 V HN 0.246 nan 8.190 nan 0.000 0.455 202 L N 0.480 121.684 121.223 -0.033 0.000 2.044 202 L HA -0.093 4.251 4.340 0.008 0.000 0.205 202 L C 2.698 179.527 176.870 -0.068 0.000 1.075 202 L CA 2.474 57.262 54.840 -0.087 0.000 0.747 202 L CB -1.118 40.889 42.059 -0.087 0.000 0.903 202 L HN 0.482 nan 8.230 nan 0.000 0.435 203 N N 0.247 118.920 118.700 -0.046 0.000 2.120 203 N HA -0.206 4.539 4.740 0.008 0.000 0.188 203 N C 1.743 177.220 175.510 -0.055 0.000 1.024 203 N CA 1.031 54.065 53.050 -0.027 0.000 0.852 203 N CB -0.027 38.459 38.487 -0.002 0.000 1.003 203 N HN 0.004 nan 8.380 nan 0.000 0.424 204 L N 1.240 122.362 121.223 -0.169 0.000 2.079 204 L HA -0.150 4.195 4.340 0.008 0.000 0.210 204 L C 2.235 178.916 176.870 -0.315 0.000 1.081 204 L CA 1.593 56.180 54.840 -0.421 0.000 0.752 204 L CB -1.080 40.477 42.059 -0.837 0.000 0.896 204 L HN 0.369 nan 8.230 nan 0.000 0.433 205 Q N -0.815 118.912 119.800 -0.122 0.000 2.061 205 Q HA -0.233 4.112 4.340 0.008 0.000 0.204 205 Q C 1.881 178.044 176.000 0.272 0.000 0.984 205 Q CA 1.877 57.776 55.803 0.160 0.000 0.846 205 Q CB -0.176 28.625 28.738 0.106 0.000 0.902 205 Q HN 0.575 nan 8.270 nan 0.000 0.421 206 E N -0.338 119.963 120.200 0.169 0.000 2.481 206 E HA -0.056 4.299 4.350 0.008 0.000 0.195 206 E C 1.097 177.814 176.600 0.195 0.000 1.047 206 E CA 1.157 57.670 56.400 0.187 0.000 0.867 206 E CB 0.366 30.133 29.700 0.112 0.000 0.858 206 E HN 0.375 nan 8.360 nan 0.000 0.513 207 T N -3.170 111.509 114.554 0.210 0.000 3.132 207 T HA 0.004 4.359 4.350 0.008 0.000 0.274 207 T C 0.991 175.878 174.700 0.311 0.000 1.011 207 T CA -0.672 61.543 62.100 0.192 0.000 0.899 207 T CB -0.248 68.680 68.868 0.100 0.000 1.089 207 T HN 0.260 nan 8.240 nan 0.000 0.543 208 W N 2.778 124.237 121.300 0.266 0.000 2.325 208 W HA 0.016 4.679 4.660 0.005 0.000 0.299 208 W C 1.989 178.615 176.519 0.177 0.000 1.215 208 W CA 1.649 59.194 57.345 0.333 0.000 1.244 208 W CB -0.694 29.003 29.460 0.395 0.000 1.140 208 W HN 0.323 nan 8.180 nan 0.000 0.523 209 G N 0.326 109.170 108.800 0.073 0.000 2.414 209 G HA2 -0.322 3.643 3.960 0.008 0.000 0.215 209 G HA3 -0.322 3.643 3.960 0.008 0.000 0.215 209 G C 1.617 176.433 174.900 -0.140 0.000 1.188 209 G CA 1.193 46.192 45.100 -0.168 0.000 0.783 209 G HN 0.316 nan 8.290 nan 0.000 0.537 210 K N 0.102 120.486 120.400 -0.027 0.000 2.063 210 K HA -0.029 4.296 4.320 0.008 0.000 0.208 210 K C 2.536 179.115 176.600 -0.035 0.000 1.048 210 K CA 1.051 57.323 56.287 -0.024 0.000 0.928 210 K CB -0.275 32.230 32.500 0.009 0.000 0.713 210 K HN 0.373 nan 8.250 nan 0.000 0.442 211 I N 0.903 121.472 120.570 -0.002 0.000 2.163 211 I HA -0.309 3.865 4.170 0.008 0.000 0.243 211 I C 2.273 178.363 176.117 -0.046 0.000 1.085 211 I CA 1.361 62.669 61.300 0.013 0.000 1.347 211 I CB -0.231 37.860 38.000 0.151 0.000 1.044 211 I HN 0.145 nan 8.210 nan 0.000 0.408 212 S N -0.092 115.506 115.700 -0.170 0.000 2.368 212 S HA -0.184 4.290 4.470 0.008 0.000 0.225 212 S C 2.033 176.561 174.600 -0.121 0.000 1.030 212 S CA 1.953 60.028 58.200 -0.210 0.000 0.999 212 S CB -0.459 62.452 63.200 -0.482 0.000 0.844 212 S HN 0.464 nan 8.310 nan 0.000 0.459 213 T N 2.252 116.732 114.554 -0.123 0.000 2.821 213 T HA 0.019 4.373 4.350 0.008 0.000 0.267 213 T C 2.167 176.866 174.700 -0.001 0.000 1.046 213 T CA 1.108 63.168 62.100 -0.066 0.000 1.139 213 T CB -0.470 68.348 68.868 -0.083 0.000 0.871 213 T HN 0.464 nan 8.240 nan 0.000 0.454 214 A N 1.356 124.166 122.820 -0.017 0.000 1.883 214 A HA -0.052 4.272 4.320 0.008 0.000 0.217 214 A C 2.278 179.868 177.584 0.009 0.000 1.186 214 A CA 1.295 53.324 52.037 -0.013 0.000 0.624 214 A CB -0.781 18.196 19.000 -0.038 0.000 0.822 214 A HN 0.509 nan 8.150 nan 0.000 0.444 215 I N -1.587 118.996 120.570 0.022 0.000 2.179 215 I HA -0.267 3.907 4.170 0.008 0.000 0.242 215 I C 2.561 178.776 176.117 0.163 0.000 1.088 215 I CA 2.002 63.343 61.300 0.068 0.000 1.357 215 I CB -0.621 37.424 38.000 0.074 0.000 1.051 215 I HN 0.557 nan 8.210 nan 0.000 0.409 216 H N 1.377 120.462 119.070 0.025 0.000 2.290 216 H HA -0.208 4.352 4.556 0.007 0.000 0.298 216 H C 1.685 177.023 175.328 0.016 0.000 1.087 216 H CA 2.119 58.167 56.048 -0.001 0.000 1.291 216 H CB -0.105 29.606 29.762 -0.085 0.000 1.369 216 H HN 0.188 nan 8.280 nan 0.000 0.492 217 D N 0.453 120.878 120.400 0.042 0.000 2.310 217 D HA 0.033 4.678 4.640 0.008 0.000 0.212 217 D C 0.411 176.712 176.300 0.002 0.000 0.965 217 D CA 0.877 54.872 54.000 -0.009 0.000 0.879 217 D CB -0.596 40.220 40.800 0.026 0.000 0.921 217 D HN 0.491 nan 8.370 nan 0.000 0.510 218 A N 1.337 124.192 122.820 0.057 0.000 2.546 218 A HA 0.085 4.409 4.320 0.008 0.000 0.243 218 A C 0.648 178.308 177.584 0.128 0.000 1.063 218 A CA 0.149 52.230 52.037 0.073 0.000 0.757 218 A CB 0.337 19.357 19.000 0.034 0.000 0.991 218 A HN -0.149 nan 8.150 nan 0.000 0.503 219 K N 2.040 122.481 120.400 0.068 0.000 2.098 219 K HA 0.227 4.552 4.320 0.008 0.000 0.258 219 K C 0.079 176.741 176.600 0.104 0.000 0.973 219 K CA -0.826 55.505 56.287 0.073 0.000 0.898 219 K CB 0.699 33.211 32.500 0.021 0.000 1.057 219 K HN 0.703 nan 8.250 nan 0.000 0.447 220 N N 0.566 119.340 118.700 0.124 0.000 2.666 220 N HA -0.245 4.500 4.740 0.008 0.000 0.248 220 N C 0.701 176.256 175.510 0.074 0.000 1.118 220 N CA 1.516 54.627 53.050 0.102 0.000 0.722 220 N CB -1.095 37.417 38.487 0.041 0.000 1.050 220 N HN 1.020 nan 8.380 nan 0.000 0.550 221 G N -2.785 106.058 108.800 0.071 0.000 2.179 221 G HA2 -0.279 3.685 3.960 0.008 0.000 0.260 221 G HA3 -0.279 3.685 3.960 0.008 0.000 0.260 221 G C 0.055 174.855 174.900 -0.167 0.000 0.977 221 G CA 0.358 45.329 45.100 -0.215 0.000 0.641 221 G HN 0.898 nan 8.290 nan 0.000 0.533 222 V N 1.170 121.038 119.914 -0.077 0.000 2.439 222 V HA 0.756 4.881 4.120 0.008 0.000 0.282 222 V C 0.685 176.740 176.094 -0.065 0.000 1.039 222 V CA -1.115 61.144 62.300 -0.068 0.000 0.913 222 V CB 1.294 33.095 31.823 -0.037 0.000 0.983 222 V HN 0.379 nan 8.190 nan 0.000 0.460 223 L N 8.999 130.175 121.223 -0.079 0.000 2.452 223 L HA 0.405 4.750 4.340 0.008 0.000 0.267 223 L C -1.389 175.452 176.870 -0.048 0.000 1.188 223 L CA -0.683 54.114 54.840 -0.071 0.000 0.821 223 L CB 0.883 42.888 42.059 -0.089 0.000 1.102 223 L HN 0.519 nan 8.230 nan 0.000 0.470 224 P HA -0.075 nan 4.420 nan 0.000 0.216 224 P C -1.272 176.009 177.300 -0.031 0.000 1.153 224 P CA 1.127 64.210 63.100 -0.028 0.000 0.844 224 P CB 0.269 31.956 31.700 -0.021 0.000 0.787 225 K N -2.700 117.677 120.400 -0.039 0.000 2.523 225 K HA 0.557 4.881 4.320 0.008 0.000 0.257 225 K C -3.177 173.390 176.600 -0.054 0.000 0.932 225 K CA -2.534 53.729 56.287 -0.040 0.000 0.812 225 K CB -0.098 32.383 32.500 -0.032 0.000 1.326 225 K HN -0.328 nan 8.250 nan 0.000 0.433 226 P HA -0.039 nan 4.420 nan 0.000 0.265 226 P C -1.076 176.168 177.300 -0.093 0.000 1.187 226 P CA -0.319 62.733 63.100 -0.080 0.000 0.766 226 P CB 0.320 31.978 31.700 -0.070 0.000 0.820 227 L N 3.400 124.543 121.223 -0.132 0.000 2.321 227 L HA 0.222 4.566 4.340 0.008 0.000 0.272 227 L C 0.065 176.826 176.870 -0.182 0.000 1.050 227 L CA -0.109 54.645 54.840 -0.143 0.000 0.893 227 L CB -0.241 41.720 42.059 -0.163 0.000 1.272 227 L HN 0.289 nan 8.230 nan 0.000 0.435 228 E N 3.398 123.525 120.200 -0.122 0.000 2.344 228 E HA 0.309 4.664 4.350 0.008 0.000 0.270 228 E C -0.819 175.716 176.600 -0.109 0.000 1.021 228 E CA -0.154 56.178 56.400 -0.114 0.000 0.887 228 E CB 1.085 30.751 29.700 -0.058 0.000 0.997 228 E HN 0.330 nan 8.360 nan 0.000 0.429 229 L N 2.231 123.383 121.223 -0.118 0.000 2.250 229 L HA 0.517 4.861 4.340 0.008 0.000 0.252 229 L C -0.833 176.098 176.870 0.101 0.000 1.054 229 L CA -1.055 53.753 54.840 -0.052 0.000 0.856 229 L CB 2.075 44.003 42.059 -0.219 0.000 1.443 229 L HN 0.263 nan 8.230 nan 0.000 0.427 230 V N 0.919 120.929 119.914 0.161 0.000 2.540 230 V HA 0.447 4.571 4.120 0.008 0.000 0.302 230 V C -0.911 175.273 176.094 0.151 0.000 1.035 230 V CA -0.873 61.512 62.300 0.141 0.000 0.873 230 V CB 1.868 33.727 31.823 0.059 0.000 0.992 230 V HN 0.877 nan 8.190 nan 0.000 0.428 231 D N 3.926 124.366 120.400 0.067 0.000 2.466 231 D HA 0.401 5.045 4.640 0.008 0.000 0.262 231 D C 1.181 177.416 176.300 -0.109 0.000 1.177 231 D CA -0.105 53.813 54.000 -0.136 0.000 1.035 231 D CB 1.468 42.089 40.800 -0.299 0.000 1.105 231 D HN 0.516 nan 8.370 nan 0.000 0.551 232 A N -0.237 122.497 122.820 -0.143 0.000 2.245 232 A HA -0.107 4.218 4.320 0.008 0.000 0.217 232 A C 1.714 179.282 177.584 -0.025 0.000 1.171 232 A CA 1.849 53.859 52.037 -0.046 0.000 0.688 232 A CB -0.861 18.134 19.000 -0.007 0.000 0.781 232 A HN 0.536 nan 8.150 nan 0.000 0.479 233 S N -2.982 112.693 115.700 -0.042 0.000 2.502 233 S HA 0.440 4.914 4.470 0.008 0.000 0.215 233 S C 1.379 175.971 174.600 -0.013 0.000 1.009 233 S CA 0.744 58.929 58.200 -0.024 0.000 0.908 233 S CB 0.408 63.590 63.200 -0.030 0.000 0.801 233 S HN 1.669 nan 8.310 nan 0.000 0.505 234 G N 1.017 109.811 108.800 -0.011 0.000 2.192 234 G HA2 0.024 3.988 3.960 0.008 0.000 0.193 234 G HA3 0.024 3.988 3.960 0.008 0.000 0.193 234 G C 0.121 175.029 174.900 0.013 0.000 0.999 234 G CA -0.346 44.755 45.100 0.002 0.000 0.659 234 G HN 0.955 nan 8.290 nan 0.000 0.503 235 A N 0.433 123.260 122.820 0.011 0.000 2.354 235 A HA 0.665 4.989 4.320 0.008 0.000 0.269 235 A C 0.609 178.233 177.584 0.067 0.000 1.109 235 A CA 0.411 52.465 52.037 0.027 0.000 0.800 235 A CB 0.445 19.452 19.000 0.012 0.000 1.045 235 A HN 0.585 nan 8.150 nan 0.000 0.489 236 K N 1.033 121.476 120.400 0.071 0.000 2.484 236 K HA 0.096 4.420 4.320 0.008 0.000 0.280 236 K C -1.021 175.681 176.600 0.169 0.000 1.013 236 K CA 0.392 56.733 56.287 0.090 0.000 1.029 236 K CB 0.277 32.808 32.500 0.050 0.000 0.902 236 K HN 0.666 nan 8.250 nan 0.000 0.481 237 W N 6.765 128.043 121.300 -0.036 0.000 2.619 237 W HA 0.445 5.108 4.660 0.005 0.000 0.327 237 W C -1.854 174.644 176.519 -0.035 0.000 1.027 237 W CA -1.048 56.272 57.345 -0.041 0.000 1.233 237 W CB 0.595 30.019 29.460 -0.060 0.000 1.370 237 W HN 0.378 nan 8.180 nan 0.000 0.453 238 I N 8.097 128.555 120.570 -0.187 0.000 2.411 238 I HA 0.314 4.488 4.170 0.008 0.000 0.284 238 I C 0.067 175.992 176.117 -0.320 0.000 1.012 238 I CA -0.988 60.168 61.300 -0.240 0.000 1.119 238 I CB 1.313 39.263 38.000 -0.084 0.000 1.261 238 I HN 0.291 nan 8.210 nan 0.000 0.448 239 V N 5.376 125.029 119.914 -0.435 0.000 2.769 239 V HA 0.615 4.740 4.120 0.008 0.000 0.312 239 V C -0.092 175.879 176.094 -0.205 0.000 1.058 239 V CA -0.243 61.853 62.300 -0.341 0.000 0.952 239 V CB 2.041 33.569 31.823 -0.490 0.000 1.019 239 V HN 0.761 nan 8.190 nan 0.000 0.445 240 L N 1.213 122.355 121.223 -0.136 0.000 2.885 240 L HA 0.488 4.832 4.340 0.008 0.000 0.251 240 L C 1.119 177.930 176.870 -0.097 0.000 1.071 240 L CA -0.211 54.568 54.840 -0.101 0.000 0.956 240 L CB 0.073 42.091 42.059 -0.069 0.000 1.483 240 L HN 0.612 nan 8.230 nan 0.000 0.525 241 R N 0.378 120.821 120.500 -0.096 0.000 2.787 241 R HA 0.377 4.721 4.340 0.008 0.000 0.271 241 R C 1.217 177.432 176.300 -0.142 0.000 0.993 241 R CA -0.174 55.858 56.100 -0.112 0.000 0.993 241 R CB 2.014 32.261 30.300 -0.090 0.000 1.155 241 R HN -0.113 nan 8.270 nan 0.000 0.486 242 V N -1.562 118.220 119.914 -0.221 0.000 2.324 242 V HA -0.270 3.855 4.120 0.008 0.000 0.250 242 V C 1.200 177.210 176.094 -0.139 0.000 1.060 242 V CA 1.947 64.097 62.300 -0.250 0.000 1.042 242 V CB -0.483 31.012 31.823 -0.546 0.000 0.650 242 V HN 0.617 nan 8.190 nan 0.000 0.450 243 D N 0.305 120.636 120.400 -0.114 0.000 2.228 243 D HA -0.153 4.491 4.640 0.008 0.000 0.203 243 D C 2.170 178.477 176.300 0.011 0.000 0.988 243 D CA 1.670 55.647 54.000 -0.039 0.000 0.864 243 D CB -0.207 40.579 40.800 -0.023 0.000 0.928 243 D HN 0.711 nan 8.370 nan 0.000 0.469 244 E N -0.515 119.690 120.200 0.008 0.000 2.072 244 E HA -0.121 4.234 4.350 0.008 0.000 0.191 244 E C 1.866 178.556 176.600 0.151 0.000 0.985 244 E CA 0.552 57.000 56.400 0.080 0.000 0.801 244 E CB 0.109 29.837 29.700 0.047 0.000 0.750 244 E HN 0.204 nan 8.360 nan 0.000 0.452 245 I N 0.323 120.936 120.570 0.070 0.000 3.081 245 I HA -0.035 4.139 4.170 0.008 0.000 0.274 245 I C 1.885 178.086 176.117 0.141 0.000 1.178 245 I CA 0.719 62.085 61.300 0.110 0.000 1.460 245 I CB 0.121 38.102 38.000 -0.032 0.000 1.137 245 I HN -0.162 nan 8.210 nan 0.000 0.443 246 K N 1.324 121.776 120.400 0.086 0.000 2.127 246 K HA -0.171 4.153 4.320 0.008 0.000 0.208 246 K C -0.636 176.040 176.600 0.126 0.000 1.047 246 K CA 2.041 58.386 56.287 0.097 0.000 0.927 246 K CB -1.160 31.372 32.500 0.053 0.000 0.716 246 K HN 0.243 nan 8.250 nan 0.000 0.450 247 P HA -0.177 nan 4.420 nan 0.000 0.217 247 P C 0.200 177.608 177.300 0.181 0.000 1.151 247 P CA 1.530 64.710 63.100 0.134 0.000 0.849 247 P CB -0.013 31.760 31.700 0.122 0.000 0.787 248 D N -1.724 118.814 120.400 0.229 0.000 2.355 248 D HA 0.039 4.684 4.640 0.008 0.000 0.218 248 D C 0.230 176.777 176.300 0.411 0.000 1.004 248 D CA 0.561 54.751 54.000 0.316 0.000 0.880 248 D CB 0.253 41.230 40.800 0.295 0.000 0.911 248 D HN 0.060 nan 8.370 nan 0.000 0.528 249 V N 0.678 120.782 119.914 0.317 0.000 2.487 249 V HA 0.525 4.650 4.120 0.008 0.000 0.298 249 V C 0.672 176.846 176.094 0.133 0.000 1.028 249 V CA -0.540 61.925 62.300 0.275 0.000 0.860 249 V CB 1.835 33.826 31.823 0.279 0.000 0.991 249 V HN -0.019 nan 8.190 nan 0.000 0.427 250 A N 5.099 127.944 122.820 0.042 0.000 2.035 250 A HA 0.590 4.914 4.320 0.008 0.000 0.208 250 A C 0.397 177.991 177.584 0.016 0.000 1.206 250 A CA 0.585 52.634 52.037 0.020 0.000 0.773 250 A CB 0.286 19.273 19.000 -0.022 0.000 0.878 250 A HN 0.601 nan 8.150 nan 0.000 0.469 251 L N 0.194 121.424 121.223 0.011 0.000 2.409 251 L HA 0.513 4.858 4.340 0.008 0.000 0.262 251 L C -1.207 175.800 176.870 0.228 0.000 0.992 251 L CA -0.574 54.317 54.840 0.086 0.000 0.817 251 L CB 2.201 44.300 42.059 0.067 0.000 1.350 251 L HN 0.093 nan 8.230 nan 0.000 0.411 252 L N 1.881 123.203 121.223 0.166 0.000 2.317 252 L HA 0.414 4.758 4.340 0.008 0.000 0.281 252 L C 0.241 177.114 176.870 0.005 0.000 1.024 252 L CA -0.411 54.468 54.840 0.065 0.000 0.810 252 L CB 1.679 43.740 42.059 0.003 0.000 1.240 252 L HN 0.663 nan 8.230 nan 0.000 0.427 253 N N 0.890 119.357 118.700 -0.388 0.000 2.415 253 N HA -0.032 4.713 4.740 0.008 0.000 0.248 253 N C -0.971 174.418 175.510 -0.201 0.000 1.271 253 N CA -0.320 52.447 53.050 -0.473 0.000 0.913 253 N CB 0.679 38.451 38.487 -1.191 0.000 1.129 253 N HN 0.430 nan 8.380 nan 0.000 0.444 254 Y N 2.254 122.426 120.300 -0.212 0.000 2.359 254 Y HA 0.326 4.880 4.550 0.007 0.000 0.330 254 Y C -0.755 174.996 175.900 -0.250 0.000 1.143 254 Y CA -0.223 57.766 58.100 -0.187 0.000 1.318 254 Y CB 0.575 38.956 38.460 -0.130 0.000 1.234 254 Y HN 0.110 nan 8.280 nan 0.000 0.522 255 V N 6.081 125.505 119.914 -0.817 0.000 2.760 255 V HA 0.598 4.723 4.120 0.008 0.000 0.309 255 V C 0.391 175.672 176.094 -1.354 0.000 1.077 255 V CA -0.556 61.203 62.300 -0.901 0.000 0.910 255 V CB 1.264 32.534 31.823 -0.922 0.000 1.008 255 V HN 1.052 nan 8.190 nan 0.000 0.424 256 G N 1.502 109.722 108.800 -0.966 0.000 2.525 256 G HA2 0.690 4.655 3.960 0.008 0.000 0.287 256 G HA3 0.690 4.655 3.960 0.008 0.000 0.287 256 G C 0.370 175.127 174.900 -0.239 0.000 1.350 256 G CA 0.053 44.759 45.100 -0.656 0.000 1.039 256 G HN 1.857 nan 8.290 nan 0.000 0.513 257 G N -1.464 107.304 108.800 -0.054 0.000 2.846 257 G HA2 0.205 4.170 3.960 0.008 0.000 0.660 257 G HA3 0.205 4.170 3.960 0.008 0.000 0.660 257 G C 0.324 175.291 174.900 0.111 0.000 1.464 257 G CA 0.162 45.289 45.100 0.045 0.000 0.891 257 G HN 1.795 nan 8.290 nan 0.000 0.552 258 S N -1.063 114.642 115.700 0.008 0.000 2.617 258 S HA 0.723 5.198 4.470 0.008 0.000 0.259 258 S C 0.784 175.205 174.600 -0.298 0.000 1.301 258 S CA 0.554 58.706 58.200 -0.080 0.000 0.984 258 S CB 1.136 64.285 63.200 -0.085 0.000 0.954 258 S HN 2.591 nan 8.310 nan 0.000 0.572 259 c N -1.316 117.103 118.600 -0.302 0.000 3.224 259 c HA 0.513 5.088 4.570 0.008 0.000 0.348 259 c C -0.945 172.941 174.090 -0.339 0.000 1.242 259 c CA -1.008 55.066 56.329 -0.426 0.000 1.180 259 c CB 0.400 42.558 42.510 -0.587 0.000 1.458 259 c HN 0.985 nan 8.230 nan 0.000 0.485 260 Q N 1.348 120.874 119.800 -0.456 0.000 2.244 260 Q HA 0.316 4.660 4.340 0.008 0.000 0.278 260 Q C 1.153 176.792 176.000 -0.601 0.000 1.093 260 Q CA 0.935 56.413 55.803 -0.542 0.000 0.916 260 Q CB 0.961 29.275 28.738 -0.706 0.000 1.159 260 Q HN 0.827 nan 8.270 nan 0.000 0.384 261 T N 1.759 116.116 114.554 -0.328 0.000 2.668 261 T HA -0.056 4.298 4.350 0.008 0.000 0.258 261 T C 0.665 175.274 174.700 -0.152 0.000 1.051 261 T CA 1.530 63.510 62.100 -0.200 0.000 1.155 261 T CB -0.008 68.786 68.868 -0.123 0.000 0.864 261 T HN 0.822 nan 8.240 nan 0.000 0.413 262 T N 0.000 114.482 114.554 -0.121 0.000 3.816 262 T HA 0.000 4.355 4.350 0.008 0.000 0.228 262 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 262 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658