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 2qao_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.663 121.886 121.223 -0.000 0.000 2.348 3 L HA 0.084 4.424 4.340 0.000 0.000 0.200 3 L C 1.407 178.277 176.870 -0.000 0.000 1.154 3 L CA 1.161 56.001 54.840 -0.000 0.000 0.856 3 L CB -0.134 41.924 42.059 -0.001 0.000 1.297 3 L HN 0.518 nan 8.230 nan 0.000 0.550 4 N N -1.303 117.397 118.700 -0.000 0.000 3.826 4 N HA -0.394 4.346 4.740 0.000 0.000 0.217 4 N C 1.321 176.831 175.510 -0.000 0.000 0.197 4 N CA 1.810 54.860 53.050 -0.000 0.000 2.951 4 N CB -1.262 37.225 38.487 -0.000 0.000 1.282 4 N HN 0.918 nan 8.380 nan 0.000 0.338 5 T N 1.537 116.091 114.554 -0.000 0.000 2.736 5 T HA -0.238 4.112 4.350 0.000 0.000 0.265 5 T C 1.007 175.706 174.700 -0.000 0.000 1.031 5 T CA 1.967 64.067 62.100 -0.000 0.000 1.155 5 T CB -1.194 67.674 68.868 -0.000 0.000 0.849 5 T HN 0.514 nan 8.240 nan 0.000 0.471 6 L N 0.025 121.248 121.223 -0.000 0.000 2.331 6 L HA 0.744 5.084 4.340 0.000 0.000 0.278 6 L C -0.436 176.434 176.870 -0.000 0.000 1.106 6 L CA -0.912 53.928 54.840 -0.000 0.000 0.824 6 L CB 1.218 43.277 42.059 -0.000 0.000 1.142 6 L HN -0.003 nan 8.230 nan 0.000 0.443 7 S N 1.732 117.432 115.700 -0.000 0.000 2.671 7 S HA 0.731 5.201 4.470 0.000 0.000 0.299 7 S C -2.205 172.395 174.600 -0.000 0.000 1.116 7 S CA -0.887 57.313 58.200 -0.000 0.000 0.912 7 S CB 1.588 64.788 63.200 -0.000 0.000 1.130 7 S HN 0.659 nan 8.310 nan 0.000 0.501 8 P HA 0.441 nan 4.420 nan 0.000 0.271 8 P C -0.320 176.980 177.300 -0.000 0.000 1.233 8 P CA -0.403 62.697 63.100 -0.000 0.000 0.789 8 P CB 0.103 31.803 31.700 -0.000 0.000 0.951 9 A N 0.740 123.560 122.820 -0.000 0.000 2.275 9 A HA 0.106 4.426 4.320 0.000 0.000 0.276 9 A C 0.395 177.979 177.584 0.000 0.000 1.232 9 A CA 0.081 52.118 52.037 0.000 0.000 0.814 9 A CB -0.317 18.683 19.000 0.000 0.000 1.145 9 A HN 0.527 nan 8.150 nan 0.000 0.508 10 E N -0.734 119.466 120.200 0.000 0.000 2.069 10 E HA 0.450 4.800 4.350 0.000 0.000 0.254 10 E C 0.467 177.067 176.600 0.000 0.000 1.088 10 E CA 0.876 57.276 56.400 0.000 0.000 1.017 10 E CB -0.304 29.396 29.700 0.000 0.000 1.226 10 E HN 1.162 nan 8.360 nan 0.000 0.458 11 G N 1.288 110.089 108.800 0.000 0.000 2.370 11 G HA2 -0.207 3.753 3.960 0.000 0.000 0.174 11 G HA3 -0.207 3.753 3.960 0.000 0.000 0.174 11 G C 1.290 176.190 174.900 0.000 0.000 1.002 11 G CA 0.100 45.200 45.100 0.000 0.000 0.730 11 G HN 0.313 nan 8.290 nan 0.000 0.497 12 S N 0.342 116.042 115.700 0.000 0.000 2.462 12 S HA 0.053 4.523 4.470 0.000 0.000 0.243 12 S C 1.214 175.814 174.600 -0.000 0.000 1.003 12 S CA 1.154 59.354 58.200 -0.000 0.000 0.970 12 S CB -0.030 63.170 63.200 -0.000 0.000 0.762 12 S HN 0.539 nan 8.310 nan 0.000 0.510 13 K N 0.028 120.428 120.400 -0.000 0.000 2.395 13 K HA 0.507 4.827 4.320 0.000 0.000 0.245 13 K C -0.197 176.403 176.600 0.000 0.000 1.017 13 K CA -0.746 55.541 56.287 -0.000 0.000 0.852 13 K CB 0.999 33.499 32.500 -0.000 0.000 1.311 13 K HN -0.306 nan 8.250 nan 0.000 0.452 14 K N 0.090 120.490 120.400 0.000 0.000 2.722 14 K HA 0.226 4.546 4.320 0.000 0.000 0.174 14 K C 0.340 176.940 176.600 0.000 0.000 1.173 14 K CA 0.547 56.834 56.287 0.000 0.000 1.143 14 K CB 0.471 32.972 32.500 0.000 0.000 0.850 14 K HN 0.770 nan 8.250 nan 0.000 0.477 15 A N 0.921 123.741 122.820 0.000 0.000 3.941 15 A HA -0.222 4.098 4.320 0.000 0.000 0.355 15 A C 0.913 178.497 177.584 -0.000 0.000 1.675 15 A CA 2.354 54.391 52.037 -0.000 0.000 0.874 15 A CB -1.800 17.200 19.000 0.000 0.000 1.486 15 A HN 1.169 nan 8.150 nan 0.000 0.583 16 G N -2.039 106.761 108.800 -0.000 0.000 2.406 16 G HA2 0.513 4.473 3.960 0.000 0.000 0.680 16 G HA3 0.513 4.473 3.960 0.000 0.000 0.680 16 G C -0.363 174.537 174.900 -0.000 0.000 1.338 16 G CA 0.568 45.668 45.100 -0.000 0.000 0.941 16 G HN 1.963 nan 8.290 nan 0.000 0.633 17 K N -0.395 120.005 120.400 -0.000 0.000 2.170 17 K HA 0.539 4.859 4.320 0.000 0.000 0.241 17 K C 0.786 177.385 176.600 -0.001 0.000 1.071 17 K CA 0.371 56.657 56.287 -0.001 0.000 0.822 17 K CB 0.750 33.249 32.500 -0.001 0.000 1.097 17 K HN 0.625 nan 8.250 nan 0.000 0.522 18 R N -1.215 119.284 120.500 -0.002 0.000 3.709 18 R HA 0.141 4.481 4.340 0.000 0.000 0.111 18 R C -0.648 175.650 176.300 -0.004 0.000 0.726 18 R CA -0.026 56.072 56.100 -0.003 0.000 1.576 18 R CB -0.269 30.029 30.300 -0.002 0.000 1.644 18 R HN 0.538 nan 8.270 nan 0.000 0.456 19 L N 0.093 121.314 121.223 -0.005 0.000 0.590 19 L HA -0.167 4.173 4.340 0.000 0.000 0.356 19 L C 0.583 177.448 176.870 -0.008 0.000 1.004 19 L CA 1.361 56.197 54.840 -0.007 0.000 1.223 19 L CB -1.076 40.977 42.059 -0.009 0.000 0.012 19 L HN 0.577 nan 8.230 nan 0.000 0.094 20 G N 1.074 109.868 108.800 -0.011 0.000 2.386 20 G HA2 -0.261 3.699 3.960 0.000 0.000 0.295 20 G HA3 -0.261 3.699 3.960 0.000 0.000 0.295 20 G C 0.507 175.403 174.900 -0.007 0.000 0.979 20 G CA 0.634 45.728 45.100 -0.010 0.000 1.193 20 G HN 0.667 nan 8.290 nan 0.000 0.508 21 R N -0.189 120.308 120.500 -0.005 0.000 2.637 21 R HA 0.476 4.816 4.340 0.000 0.000 0.446 21 R C 0.876 177.175 176.300 -0.001 0.000 1.024 21 R CA 0.096 56.195 56.100 -0.003 0.000 1.080 21 R CB 0.214 30.512 30.300 -0.002 0.000 1.421 21 R HN 1.888 nan 8.270 nan 0.000 0.593 22 G N 0.755 109.554 108.800 -0.001 0.000 2.719 22 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 22 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 22 G C 0.696 175.597 174.900 0.002 0.000 1.201 22 G CA -0.629 44.471 45.100 0.001 0.000 0.768 22 G HN 0.053 nan 8.290 nan 0.000 0.629 23 I N 2.014 122.587 120.570 0.004 0.000 2.185 23 I HA -0.115 4.055 4.170 0.000 0.000 0.246 23 I C 3.078 179.199 176.117 0.006 0.000 1.088 23 I CA 2.838 64.142 61.300 0.007 0.000 1.347 23 I CB -0.741 37.264 38.000 0.008 0.000 1.041 23 I HN 0.906 nan 8.210 nan 0.000 0.415 24 G N 0.375 109.177 108.800 0.004 0.000 2.529 24 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 24 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 24 G C 1.785 176.688 174.900 0.004 0.000 1.177 24 G CA 1.653 46.755 45.100 0.004 0.000 0.773 24 G HN 0.542 nan 8.290 nan 0.000 0.573 25 S N 0.001 115.702 115.700 0.003 0.000 2.423 25 S HA 0.083 4.553 4.470 0.000 0.000 0.238 25 S C 2.185 176.786 174.600 0.003 0.000 1.028 25 S CA 1.586 59.787 58.200 0.002 0.000 1.000 25 S CB -0.643 62.557 63.200 0.001 0.000 0.797 25 S HN 1.893 nan 8.310 nan 0.000 0.487 26 G N 0.158 108.961 108.800 0.004 0.000 2.213 26 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 26 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 26 G C 0.029 174.932 174.900 0.006 0.000 0.991 26 G CA 0.145 45.249 45.100 0.006 0.000 0.629 26 G HN 0.759 nan 8.290 nan 0.000 0.517 27 L N 1.464 122.689 121.223 0.003 0.000 2.783 27 L HA 0.653 4.993 4.340 0.000 0.000 0.265 27 L C 1.536 178.404 176.870 -0.003 0.000 1.398 27 L CA 0.188 55.028 54.840 0.001 0.000 0.802 27 L CB 0.419 42.477 42.059 -0.001 0.000 1.126 27 L HN 0.291 nan 8.230 nan 0.000 0.529 28 G N 0.783 109.582 108.800 -0.001 0.000 2.519 28 G HA2 0.006 3.966 3.960 0.000 0.000 0.161 28 G HA3 0.006 3.966 3.960 0.000 0.000 0.161 28 G C 0.434 175.326 174.900 -0.014 0.000 1.671 28 G CA -0.175 44.923 45.100 -0.004 0.000 1.028 28 G HN 0.552 nan 8.290 nan 0.000 0.486 29 K N -1.192 119.197 120.400 -0.017 0.000 2.274 29 K HA 0.155 4.475 4.320 0.000 0.000 0.255 29 K C 0.998 177.560 176.600 -0.064 0.000 1.005 29 K CA 1.210 57.475 56.287 -0.037 0.000 0.864 29 K CB -0.246 32.232 32.500 -0.037 0.000 1.013 29 K HN 1.184 nan 8.250 nan 0.000 0.519 30 T N -4.519 109.975 114.554 -0.101 0.000 7.714 30 T HA -0.241 4.109 4.350 0.000 0.000 0.312 30 T C 1.039 175.694 174.700 -0.075 0.000 1.937 30 T CA 1.633 63.651 62.100 -0.137 0.000 2.886 30 T CB -2.647 66.078 68.868 -0.239 0.000 2.426 30 T HN 1.934 nan 8.240 nan 0.000 1.226 31 G N 1.415 110.186 108.800 -0.048 0.000 2.447 31 G HA2 0.217 4.177 3.960 0.000 0.000 0.293 31 G HA3 0.217 4.177 3.960 0.000 0.000 0.293 31 G C 1.698 176.585 174.900 -0.021 0.000 0.894 31 G CA 0.785 45.868 45.100 -0.028 0.000 1.066 31 G HN 2.517 nan 8.290 nan 0.000 0.503 32 G N -0.245 108.544 108.800 -0.019 0.000 2.323 32 G HA2 -0.216 3.744 3.960 0.000 0.000 0.292 32 G HA3 -0.216 3.744 3.960 0.000 0.000 0.292 32 G C 0.773 175.670 174.900 -0.005 0.000 1.040 32 G CA 1.056 46.152 45.100 -0.006 0.000 0.942 32 G HN 1.903 nan 8.290 nan 0.000 0.506 33 R N -0.666 119.824 120.500 -0.016 0.000 2.642 33 R HA 0.527 4.867 4.340 0.000 0.000 0.435 33 R C 1.000 177.296 176.300 -0.006 0.000 1.046 33 R CA 0.364 56.458 56.100 -0.010 0.000 1.103 33 R CB 0.038 30.329 30.300 -0.015 0.000 1.425 33 R HN 1.758 nan 8.270 nan 0.000 0.586 34 G N 1.342 110.147 108.800 0.007 0.000 2.796 34 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 34 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 34 G C -1.359 173.541 174.900 -0.000 0.000 1.381 34 G CA -0.362 44.774 45.100 0.060 0.000 0.867 34 G HN 0.557 nan 8.290 nan 0.000 0.552 35 H N 1.484 120.558 119.070 0.006 0.000 2.504 35 H HA 0.590 5.146 4.556 0.000 0.000 0.322 35 H C 0.880 176.212 175.328 0.007 0.000 1.055 35 H CA 0.327 56.378 56.048 0.006 0.000 1.231 35 H CB 1.131 30.896 29.762 0.005 0.000 1.417 35 H HN 0.880 nan 8.280 nan 0.000 0.472 36 K N 1.304 121.743 120.400 0.066 0.000 1.497 36 K HA -0.129 4.191 4.320 0.000 0.000 0.694 36 K C 0.332 176.957 176.600 0.041 0.000 1.790 36 K CA 0.909 57.225 56.287 0.048 0.000 1.194 36 K CB -0.740 31.799 32.500 0.064 0.000 2.108 36 K HN 1.133 nan 8.250 nan 0.000 0.560 37 G N -0.194 108.627 108.800 0.034 0.000 2.663 37 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 37 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 37 G C 0.120 175.037 174.900 0.028 0.000 1.246 37 G CA 0.541 45.661 45.100 0.032 0.000 0.795 37 G HN 0.712 nan 8.290 nan 0.000 0.627 38 Q N -0.185 119.634 119.800 0.033 0.000 2.167 38 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 38 Q C 2.364 178.384 176.000 0.032 0.000 0.970 38 Q CA 1.412 57.236 55.803 0.035 0.000 0.855 38 Q CB -0.167 28.601 28.738 0.049 0.000 0.911 38 Q HN 0.498 nan 8.270 nan 0.000 0.438 39 K N 0.813 121.233 120.400 0.033 0.000 2.286 39 K HA -0.089 4.231 4.320 0.000 0.000 0.203 39 K C 1.472 178.083 176.600 0.019 0.000 1.045 39 K CA 0.941 57.246 56.287 0.029 0.000 0.935 39 K CB -0.198 32.319 32.500 0.029 0.000 0.737 39 K HN 0.304 nan 8.250 nan 0.000 0.460 40 S N -0.310 115.399 115.700 0.014 0.000 2.647 40 S HA 0.498 4.968 4.470 0.000 0.000 0.284 40 S C -0.556 174.046 174.600 0.002 0.000 1.134 40 S CA -0.758 57.443 58.200 0.002 0.000 1.027 40 S CB 1.494 64.689 63.200 -0.007 0.000 1.180 40 S HN 0.297 nan 8.310 nan 0.000 0.521 41 R N -0.378 120.119 120.500 -0.005 0.000 1.024 41 R HA -0.091 4.249 4.340 0.000 0.000 0.429 41 R C -0.266 176.033 176.300 -0.002 0.000 1.365 41 R CA 0.471 56.569 56.100 -0.004 0.000 1.302 41 R CB -1.931 28.370 30.300 0.001 0.000 3.631 41 R HN 1.159 nan 8.270 nan 0.000 0.508 42 S N 0.904 116.602 115.700 -0.003 0.000 2.563 42 S HA 0.334 4.804 4.470 0.000 0.000 0.284 42 S C 1.602 176.202 174.600 -0.001 0.000 1.331 42 S CA 0.132 58.330 58.200 -0.003 0.000 1.047 42 S CB 1.414 64.612 63.200 -0.004 0.000 0.859 42 S HN 1.726 nan 8.310 nan 0.000 0.514 43 G N 2.033 110.832 108.800 -0.001 0.000 2.270 43 G HA2 -0.205 3.755 3.960 0.000 0.000 0.268 43 G HA3 -0.205 3.755 3.960 0.000 0.000 0.268 43 G C 0.603 175.506 174.900 0.004 0.000 0.982 43 G CA 0.234 45.333 45.100 -0.001 0.000 0.628 43 G HN 1.678 nan 8.290 nan 0.000 0.544 44 G N 0.252 109.057 108.800 0.007 0.000 2.254 44 G HA2 0.631 4.591 3.960 0.000 0.000 0.253 44 G HA3 0.631 4.591 3.960 0.000 0.000 0.253 44 G C 0.560 175.472 174.900 0.021 0.000 1.246 44 G CA 1.078 46.187 45.100 0.014 0.000 0.946 44 G HN 1.797 nan 8.290 nan 0.000 0.474 45 G N 0.183 109.002 108.800 0.032 0.000 2.343 45 G HA2 0.508 4.468 3.960 0.000 0.000 0.298 45 G HA3 0.508 4.468 3.960 0.000 0.000 0.298 45 G C -0.637 174.299 174.900 0.060 0.000 1.644 45 G CA -0.205 44.922 45.100 0.045 0.000 0.958 45 G HN 1.537 nan 8.290 nan 0.000 0.702 46 V N -0.448 119.531 119.914 0.108 0.000 2.904 46 V HA 0.843 4.963 4.120 0.000 0.000 0.305 46 V C 1.154 177.313 176.094 0.107 0.000 1.067 46 V CA -0.515 61.889 62.300 0.173 0.000 1.044 46 V CB 1.201 33.274 31.823 0.417 0.000 1.050 46 V HN 1.301 nan 8.190 nan 0.000 0.475 47 R N 2.351 122.860 120.500 0.014 0.000 2.919 47 R HA 0.283 4.623 4.340 0.000 0.000 0.284 47 R C -0.027 176.328 176.300 0.091 0.000 1.104 47 R CA -0.469 55.626 56.100 -0.008 0.000 1.207 47 R CB 0.287 30.514 30.300 -0.122 0.000 1.162 47 R HN 0.737 nan 8.270 nan 0.000 0.561 48 R N -0.419 120.111 120.500 0.049 0.000 2.543 48 R HA 0.197 4.537 4.340 0.000 0.000 0.277 48 R C 0.542 176.908 176.300 0.111 0.000 1.074 48 R CA 0.823 56.956 56.100 0.054 0.000 1.076 48 R CB 0.732 31.024 30.300 -0.014 0.000 0.993 48 R HN 0.955 nan 8.270 nan 0.000 0.459 49 G N 2.579 111.457 108.800 0.130 0.000 2.321 49 G HA2 -0.319 3.641 3.960 0.000 0.000 0.287 49 G HA3 -0.319 3.641 3.960 0.000 0.000 0.287 49 G C -0.070 175.054 174.900 0.373 0.000 1.018 49 G CA 0.159 45.391 45.100 0.219 0.000 0.855 49 G HN 0.694 nan 8.290 nan 0.000 0.507 50 F N 1.572 121.590 119.950 0.113 0.000 2.606 50 F HA 0.298 4.825 4.527 0.000 0.000 0.347 50 F C 0.974 176.811 175.800 0.061 0.000 1.207 50 F CA -1.029 57.026 58.000 0.092 0.000 1.306 50 F CB 0.118 39.154 39.000 0.060 0.000 1.657 50 F HN 0.191 nan 8.300 nan 0.000 0.606 51 E N 3.996 124.194 120.200 -0.002 0.000 2.558 51 E HA -0.063 4.287 4.350 0.000 0.000 0.235 51 E C 1.315 177.691 176.600 -0.373 0.000 1.217 51 E CA 0.793 57.112 56.400 -0.135 0.000 0.955 51 E CB -0.170 29.498 29.700 -0.054 0.000 1.027 51 E HN 0.979 nan 8.360 nan 0.000 0.491 52 G N 4.137 112.647 108.800 -0.482 0.000 2.699 52 G HA2 -0.415 3.545 3.960 0.000 0.000 0.351 52 G HA3 -0.415 3.545 3.960 0.000 0.000 0.351 52 G C 0.908 175.288 174.900 -0.867 0.000 1.191 52 G CA 0.556 45.327 45.100 -0.549 0.000 0.953 52 G HN 0.658 nan 8.290 nan 0.000 0.557 53 G N -0.273 108.278 108.800 -0.416 0.000 2.695 53 G HA2 0.465 4.425 3.960 0.000 0.000 0.205 53 G HA3 0.465 4.425 3.960 0.000 0.000 0.205 53 G C 0.891 175.738 174.900 -0.088 0.000 1.068 53 G CA 1.157 46.122 45.100 -0.225 0.000 0.842 53 G HN 1.096 nan 8.290 nan 0.000 0.628 54 Q N -0.318 119.418 119.800 -0.107 0.000 2.870 54 Q HA 0.381 4.721 4.340 0.000 0.000 0.193 54 Q C 0.299 176.273 176.000 -0.044 0.000 1.148 54 Q CA -0.387 55.381 55.803 -0.059 0.000 1.212 54 Q CB 0.335 29.036 28.738 -0.062 0.000 1.290 54 Q HN 0.118 nan 8.270 nan 0.000 0.686 55 M N 1.494 121.067 119.600 -0.045 0.000 2.227 55 M HA 0.256 4.736 4.480 0.000 0.000 0.349 55 M C -2.337 173.909 176.300 -0.090 0.000 1.443 55 M CA -1.682 53.580 55.300 -0.064 0.000 1.110 55 M CB 0.868 33.431 32.600 -0.062 0.000 1.773 55 M HN 0.388 nan 8.290 nan 0.000 0.463 56 P HA -0.083 nan 4.420 nan 0.000 0.271 56 P C 0.324 177.528 177.300 -0.159 0.000 1.238 56 P CA -0.267 62.733 63.100 -0.167 0.000 0.794 56 P CB 0.426 31.862 31.700 -0.439 0.000 0.959 57 L N 2.226 123.437 121.223 -0.020 0.000 2.109 57 L HA -0.085 4.255 4.340 0.000 0.000 0.207 57 L C 1.461 178.360 176.870 0.048 0.000 1.086 57 L CA 1.480 56.340 54.840 0.033 0.000 0.760 57 L CB -1.606 40.511 42.059 0.096 0.000 0.910 57 L HN 0.436 nan 8.230 nan 0.000 0.437 58 Y N -2.115 118.199 120.300 0.024 0.000 2.581 58 Y HA 0.369 4.919 4.550 0.000 0.000 0.346 58 Y C 1.486 177.393 175.900 0.012 0.000 1.147 58 Y CA -0.364 57.744 58.100 0.014 0.000 1.353 58 Y CB -0.521 37.944 38.460 0.010 0.000 1.187 58 Y HN 0.006 nan 8.280 nan 0.000 0.505 59 R N 0.560 120.914 120.500 -0.243 0.000 3.275 59 R HA 0.178 4.518 4.340 0.000 0.000 0.154 59 R C 1.882 178.127 176.300 -0.092 0.000 0.843 59 R CA 0.677 56.643 56.100 -0.224 0.000 1.027 59 R CB -0.270 29.835 30.300 -0.325 0.000 1.423 59 R HN 0.388 nan 8.270 nan 0.000 0.530 60 R N 0.922 121.377 120.500 -0.075 0.000 2.249 60 R HA -0.001 4.339 4.340 0.000 0.000 0.230 60 R C 0.049 176.349 176.300 0.000 0.000 1.121 60 R CA 0.794 56.875 56.100 -0.031 0.000 0.997 60 R CB -0.406 29.880 30.300 -0.024 0.000 0.867 60 R HN -0.106 nan 8.270 nan 0.000 0.465 61 L N 2.026 123.257 121.223 0.013 0.000 2.264 61 L HA 0.329 4.669 4.340 0.000 0.000 0.289 61 L C -1.924 174.979 176.870 0.054 0.000 1.044 61 L CA -2.251 52.619 54.840 0.051 0.000 0.807 61 L CB 0.743 42.848 42.059 0.077 0.000 1.192 61 L HN -0.150 nan 8.230 nan 0.000 0.425 62 P HA 0.126 nan 4.420 nan 0.000 0.271 62 P C -1.097 176.242 177.300 0.065 0.000 1.233 62 P CA -0.297 62.849 63.100 0.077 0.000 0.795 62 P CB 0.325 32.089 31.700 0.106 0.000 0.936 63 K N 0.972 121.386 120.400 0.023 0.000 2.450 63 K HA 0.432 4.752 4.320 0.000 0.000 0.257 63 K C -0.980 175.590 176.600 -0.050 0.000 0.953 63 K CA -0.588 55.625 56.287 -0.123 0.000 0.844 63 K CB 0.700 33.135 32.500 -0.108 0.000 1.103 63 K HN 0.300 nan 8.250 nan 0.000 0.429 64 F N 0.964 120.944 119.950 0.051 0.000 2.384 64 F HA 0.441 4.968 4.527 0.000 0.000 0.359 64 F C 0.651 176.501 175.800 0.083 0.000 1.143 64 F CA -1.000 57.036 58.000 0.060 0.000 1.216 64 F CB 0.298 39.331 39.000 0.056 0.000 1.512 64 F HN 0.644 nan 8.300 nan 0.000 0.573 65 G N 1.785 110.653 108.800 0.113 0.000 2.486 65 G HA2 0.379 4.339 3.960 0.000 0.000 0.272 65 G HA3 0.379 4.339 3.960 0.000 0.000 0.272 65 G C -0.916 174.156 174.900 0.287 0.000 1.426 65 G CA -0.341 44.830 45.100 0.119 0.000 1.058 65 G HN 0.872 nan 8.290 nan 0.000 0.531 66 F N -1.198 118.776 119.950 0.039 0.000 2.162 66 F HA -0.062 4.465 4.527 0.000 0.000 0.512 66 F C -0.282 175.545 175.800 0.046 0.000 1.297 66 F CA -0.076 57.951 58.000 0.044 0.000 1.636 66 F CB -1.131 37.903 39.000 0.057 0.000 2.861 66 F HN 0.988 nan 8.300 nan 0.000 0.691 67 T N 3.376 117.589 114.554 -0.567 0.000 2.937 67 T HA 0.515 4.865 4.350 0.000 0.000 0.297 67 T C 0.852 175.162 174.700 -0.651 0.000 0.991 67 T CA -0.242 61.558 62.100 -0.500 0.000 0.990 67 T CB 1.421 70.168 68.868 -0.202 0.000 0.991 67 T HN 1.579 nan 8.240 nan 0.000 0.440 68 S N 2.939 118.297 115.700 -0.571 0.000 2.451 68 S HA -0.404 4.066 4.470 0.000 0.000 0.272 68 S C 1.638 176.118 174.600 -0.199 0.000 1.136 68 S CA 1.715 59.702 58.200 -0.356 0.000 1.209 68 S CB -0.831 62.273 63.200 -0.159 0.000 1.130 68 S HN 0.922 nan 8.310 nan 0.000 0.440 69 R N 0.773 121.191 120.500 -0.136 0.000 3.875 69 R HA -0.177 4.163 4.340 0.000 0.000 0.321 69 R C 0.807 177.101 176.300 -0.010 0.000 1.196 69 R CA 1.635 57.699 56.100 -0.060 0.000 0.868 69 R CB -1.659 28.615 30.300 -0.043 0.000 1.333 69 R HN 0.880 nan 8.270 nan 0.000 0.522 70 K N -2.621 117.779 120.400 0.000 0.000 2.645 70 K HA 0.236 4.556 4.320 0.000 0.000 0.203 70 K C 1.313 177.962 176.600 0.082 0.000 1.653 70 K CA 0.557 56.886 56.287 0.069 0.000 1.138 70 K CB -0.047 32.517 32.500 0.106 0.000 1.515 70 K HN 0.061 nan 8.250 nan 0.000 0.592 71 A N 1.208 124.049 122.820 0.034 0.000 2.121 71 A HA 0.096 4.416 4.320 0.000 0.000 0.218 71 A C 2.095 179.694 177.584 0.024 0.000 1.154 71 A CA 1.475 53.535 52.037 0.037 0.000 0.679 71 A CB -0.456 18.546 19.000 0.003 0.000 0.795 71 A HN 0.414 nan 8.150 nan 0.000 0.458 72 A N 0.650 123.473 122.820 0.005 0.000 1.969 72 A HA 0.007 4.327 4.320 0.000 0.000 0.218 72 A C 1.771 179.347 177.584 -0.014 0.000 1.169 72 A CA 1.290 53.322 52.037 -0.009 0.000 0.635 72 A CB -0.618 18.371 19.000 -0.019 0.000 0.810 72 A HN 0.943 nan 8.150 nan 0.000 0.445 73 I N -3.388 117.174 120.570 -0.014 0.000 3.858 73 I HA 0.253 4.423 4.170 0.000 0.000 0.325 73 I C -0.351 175.733 176.117 -0.055 0.000 1.403 73 I CA -0.034 61.224 61.300 -0.069 0.000 1.169 73 I CB -0.002 37.917 38.000 -0.136 0.000 1.077 73 I HN -0.113 nan 8.210 nan 0.000 0.403 74 T N 2.164 116.739 114.554 0.036 0.000 2.809 74 T HA 0.741 5.091 4.350 0.000 0.000 0.284 74 T C 0.090 174.821 174.700 0.053 0.000 0.992 74 T CA -0.371 61.789 62.100 0.100 0.000 0.957 74 T CB 1.709 70.678 68.868 0.168 0.000 0.942 74 T HN 0.418 nan 8.240 nan 0.000 0.439 75 A N 2.659 125.506 122.820 0.045 0.000 2.261 75 A HA 0.803 5.123 4.320 0.000 0.000 0.323 75 A C -0.172 177.433 177.584 0.035 0.000 1.107 75 A CA -0.699 51.354 52.037 0.027 0.000 0.883 75 A CB 0.859 19.866 19.000 0.012 0.000 1.251 75 A HN 0.767 nan 8.150 nan 0.000 0.502 76 E N 0.788 121.002 120.200 0.023 0.000 2.518 76 E HA 0.449 4.799 4.350 0.000 0.000 0.240 76 E C -1.341 175.269 176.600 0.016 0.000 0.996 76 E CA -0.278 56.135 56.400 0.022 0.000 0.768 76 E CB 0.489 30.200 29.700 0.018 0.000 1.329 76 E HN 0.559 nan 8.360 nan 0.000 0.408 77 I N 3.043 123.624 120.570 0.018 0.000 2.823 77 I HA 0.229 4.399 4.170 0.000 0.000 0.290 77 I C 0.591 176.715 176.117 0.011 0.000 1.091 77 I CA 0.026 61.334 61.300 0.013 0.000 1.365 77 I CB 0.708 38.717 38.000 0.014 0.000 1.427 77 I HN 0.423 nan 8.210 nan 0.000 0.583 78 R N 4.307 124.812 120.500 0.009 0.000 2.854 78 R HA 0.427 4.767 4.340 0.000 0.000 0.271 78 R C 0.519 176.823 176.300 0.007 0.000 0.996 78 R CA -0.945 55.159 56.100 0.008 0.000 0.961 78 R CB 1.300 31.604 30.300 0.006 0.000 1.182 78 R HN 0.544 nan 8.270 nan 0.000 0.479 79 L N 1.027 122.254 121.223 0.006 0.000 2.131 79 L HA -0.212 4.128 4.340 0.000 0.000 0.210 79 L C 2.233 179.105 176.870 0.005 0.000 1.092 79 L CA 1.820 56.663 54.840 0.005 0.000 0.759 79 L CB -0.359 41.703 42.059 0.005 0.000 0.903 79 L HN 0.828 nan 8.230 nan 0.000 0.435 80 S N -1.251 114.451 115.700 0.004 0.000 2.419 80 S HA -0.136 4.334 4.470 0.000 0.000 0.235 80 S C 0.890 175.492 174.600 0.003 0.000 1.019 80 S CA 0.743 58.945 58.200 0.003 0.000 0.982 80 S CB -0.468 62.734 63.200 0.003 0.000 0.789 80 S HN 0.374 nan 8.310 nan 0.000 0.490 81 D N 1.576 121.978 120.400 0.004 0.000 2.206 81 D HA 0.387 5.027 4.640 0.000 0.000 0.272 81 D C 1.648 177.951 176.300 0.004 0.000 1.196 81 D CA 0.275 54.277 54.000 0.004 0.000 1.012 81 D CB -0.289 40.514 40.800 0.004 0.000 1.139 81 D HN 0.259 nan 8.370 nan 0.000 0.522 82 L N -1.101 120.124 121.223 0.004 0.000 3.363 82 L HA -0.372 3.968 4.340 0.000 0.000 0.346 82 L C 1.858 178.730 176.870 0.003 0.000 3.762 82 L CA 2.070 56.913 54.840 0.004 0.000 1.796 82 L CB -1.781 40.281 42.059 0.005 0.000 3.000 82 L HN 0.464 nan 8.230 nan 0.000 0.779 83 A N 0.129 122.951 122.820 0.003 0.000 2.225 83 A HA -0.117 4.203 4.320 0.000 0.000 0.215 83 A C 1.636 179.221 177.584 0.002 0.000 1.164 83 A CA 1.921 53.959 52.037 0.002 0.000 0.710 83 A CB -0.494 18.508 19.000 0.002 0.000 0.780 83 A HN 0.704 nan 8.150 nan 0.000 0.473 84 K N -1.330 119.071 120.400 0.002 0.000 2.536 84 K HA 0.328 4.648 4.320 0.000 0.000 0.203 84 K C 0.344 176.944 176.600 0.001 0.000 1.063 84 K CA 0.109 56.396 56.287 0.001 0.000 1.063 84 K CB 0.059 32.560 32.500 0.001 0.000 0.843 84 K HN 0.014 nan 8.250 nan 0.000 0.521 85 V N 2.379 122.294 119.914 0.001 0.000 3.590 85 V HA -0.071 4.049 4.120 0.000 0.000 0.272 85 V C -0.220 175.875 176.094 0.001 0.000 1.233 85 V CA 0.851 63.152 62.300 0.001 0.000 1.182 85 V CB -1.564 30.261 31.823 0.003 0.000 0.901 85 V HN 0.694 nan 8.190 nan 0.000 0.485 86 E N 0.366 120.566 120.200 0.000 0.000 3.439 86 E HA 0.039 4.389 4.350 0.000 0.000 0.149 86 E C 0.113 176.713 176.600 0.000 0.000 1.846 86 E CA 1.325 57.725 56.400 0.000 0.000 0.770 86 E CB -1.333 28.366 29.700 -0.001 0.000 1.082 86 E HN 1.492 nan 8.360 nan 0.000 0.357 87 G N 1.035 109.836 108.800 0.001 0.000 2.615 87 G HA2 0.194 4.154 3.960 0.000 0.000 0.218 87 G HA3 0.194 4.154 3.960 0.000 0.000 0.218 87 G C 0.691 175.592 174.900 0.002 0.000 1.339 87 G CA 0.019 45.120 45.100 0.001 0.000 0.884 87 G HN 1.331 nan 8.290 nan 0.000 0.559 88 G N -2.020 106.781 108.800 0.002 0.000 2.531 88 G HA2 0.641 4.601 3.960 0.000 0.000 0.253 88 G HA3 0.641 4.601 3.960 0.000 0.000 0.253 88 G C 1.027 175.929 174.900 0.003 0.000 1.439 88 G CA 0.968 46.070 45.100 0.003 0.000 1.056 88 G HN 2.448 nan 8.290 nan 0.000 0.555 89 V N -1.452 118.464 119.914 0.004 0.000 5.008 89 V HA -0.185 3.935 4.120 0.000 0.000 0.396 89 V C 0.080 176.177 176.094 0.005 0.000 0.688 89 V CA 0.266 62.569 62.300 0.005 0.000 1.527 89 V CB -0.688 31.138 31.823 0.005 0.000 1.817 89 V HN 0.735 nan 8.190 nan 0.000 0.473 90 V N 8.101 128.019 119.914 0.007 0.000 2.153 90 V HA 0.204 4.324 4.120 0.000 0.000 0.250 90 V C 0.984 177.084 176.094 0.009 0.000 1.334 90 V CA 0.206 62.510 62.300 0.007 0.000 1.249 90 V CB 0.247 32.075 31.823 0.008 0.000 1.371 90 V HN 0.932 nan 8.190 nan 0.000 0.498 91 D N 1.890 122.294 120.400 0.007 0.000 2.341 91 D HA 0.010 4.650 4.640 0.000 0.000 0.235 91 D C 1.550 177.856 176.300 0.010 0.000 1.265 91 D CA 0.029 54.034 54.000 0.008 0.000 0.888 91 D CB 1.097 41.900 40.800 0.005 0.000 1.192 91 D HN 0.365 nan 8.370 nan 0.000 0.462 92 L N 0.566 121.796 121.223 0.012 0.000 2.089 92 L HA -0.225 4.115 4.340 0.000 0.000 0.213 92 L C 1.668 178.539 176.870 0.002 0.000 1.079 92 L CA 1.173 56.022 54.840 0.015 0.000 0.758 92 L CB -0.896 41.173 42.059 0.016 0.000 0.891 92 L HN 0.346 nan 8.230 nan 0.000 0.433 93 N N -1.032 117.666 118.700 -0.004 0.000 1.784 93 N HA 0.068 4.808 4.740 0.000 0.000 0.206 93 N C 1.035 176.542 175.510 -0.006 0.000 1.201 93 N CA 0.683 53.726 53.050 -0.010 0.000 1.029 93 N CB -0.498 37.981 38.487 -0.014 0.000 1.344 93 N HN 0.118 nan 8.380 nan 0.000 0.412 94 T N 1.206 115.757 114.554 -0.006 0.000 13.157 94 T HA -0.245 4.105 4.350 0.000 0.000 0.419 94 T C 1.583 176.281 174.700 -0.004 0.000 1.441 94 T CA 2.652 64.750 62.100 -0.004 0.000 2.364 94 T CB -1.575 67.292 68.868 -0.000 0.000 2.813 94 T HN 0.359 nan 8.240 nan 0.000 0.644 95 L N 1.785 123.006 121.223 -0.003 0.000 2.137 95 L HA -0.131 4.209 4.340 0.000 0.000 0.213 95 L C 2.471 179.337 176.870 -0.006 0.000 1.085 95 L CA 2.103 56.942 54.840 -0.003 0.000 0.760 95 L CB -0.587 41.471 42.059 -0.001 0.000 0.893 95 L HN 0.365 nan 8.230 nan 0.000 0.434 96 K N 0.119 120.513 120.400 -0.010 0.000 1.978 96 K HA -0.145 4.175 4.320 0.000 0.000 0.214 96 K C 2.235 178.828 176.600 -0.011 0.000 1.049 96 K CA 1.589 57.868 56.287 -0.014 0.000 0.939 96 K CB -0.482 32.007 32.500 -0.019 0.000 0.721 96 K HN 0.333 nan 8.250 nan 0.000 0.441 97 A N 0.978 123.792 122.820 -0.010 0.000 2.125 97 A HA -0.028 4.292 4.320 0.000 0.000 0.219 97 A C 1.920 179.500 177.584 -0.006 0.000 1.156 97 A CA 1.535 53.567 52.037 -0.008 0.000 0.671 97 A CB -0.364 18.631 19.000 -0.007 0.000 0.794 97 A HN 0.358 nan 8.150 nan 0.000 0.459 98 A N 0.227 123.044 122.820 -0.006 0.000 2.370 98 A HA 0.342 4.662 4.320 0.000 0.000 0.238 98 A C 0.401 177.982 177.584 -0.004 0.000 1.289 98 A CA 0.117 52.152 52.037 -0.004 0.000 0.885 98 A CB -1.131 17.867 19.000 -0.003 0.000 0.961 98 A HN 0.776 nan 8.150 nan 0.000 0.499 99 N N -0.614 118.083 118.700 -0.006 0.000 2.584 99 N HA -0.202 4.538 4.740 0.000 0.000 0.291 99 N C -0.218 175.289 175.510 -0.005 0.000 1.203 99 N CA 1.028 54.074 53.050 -0.006 0.000 0.735 99 N CB -1.273 37.211 38.487 -0.005 0.000 0.936 99 N HN 0.653 nan 8.380 nan 0.000 0.549 100 I N -1.096 119.470 120.570 -0.006 0.000 3.485 100 I HA 0.082 4.252 4.170 0.000 0.000 0.369 100 I C -0.680 175.434 176.117 -0.005 0.000 1.083 100 I CA -0.089 61.209 61.300 -0.004 0.000 0.992 100 I CB 0.037 38.036 38.000 -0.002 0.000 2.902 100 I HN 0.328 nan 8.210 nan 0.000 0.859 101 I N 0.724 121.289 120.570 -0.008 0.000 3.557 101 I HA 0.530 4.700 4.170 0.000 0.000 0.259 101 I C 0.789 176.896 176.117 -0.017 0.000 1.108 101 I CA 1.112 62.406 61.300 -0.011 0.000 1.536 101 I CB 0.543 38.535 38.000 -0.013 0.000 1.727 101 I HN 0.169 nan 8.210 nan 0.000 0.408 102 G N 1.538 110.325 108.800 -0.022 0.000 3.088 102 G HA2 0.006 3.966 3.960 0.000 0.000 0.620 102 G HA3 0.006 3.966 3.960 0.000 0.000 0.620 102 G C -0.022 174.856 174.900 -0.035 0.000 1.375 102 G CA -0.516 44.568 45.100 -0.026 0.000 1.016 102 G HN 0.047 nan 8.290 nan 0.000 0.590 103 I N 1.009 121.560 120.570 -0.032 0.000 2.502 103 I HA -0.202 3.968 4.170 0.000 0.000 0.258 103 I C 2.635 178.723 176.117 -0.049 0.000 1.172 103 I CA 1.565 62.843 61.300 -0.037 0.000 1.430 103 I CB -0.023 37.959 38.000 -0.029 0.000 1.086 103 I HN 0.569 nan 8.210 nan 0.000 0.440 104 Q N -0.087 119.682 119.800 -0.051 0.000 2.354 104 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 104 Q C 1.026 176.968 176.000 -0.096 0.000 0.933 104 Q CA 0.313 56.077 55.803 -0.065 0.000 0.901 104 Q CB 0.159 28.867 28.738 -0.050 0.000 1.007 104 Q HN 0.363 nan 8.270 nan 0.000 0.495 105 I N 1.415 121.930 120.570 -0.092 0.000 3.045 105 I HA -0.128 4.042 4.170 0.000 0.000 0.288 105 I C 1.259 177.248 176.117 -0.214 0.000 1.238 105 I CA 1.012 62.238 61.300 -0.124 0.000 1.396 105 I CB 0.125 38.079 38.000 -0.077 0.000 1.355 105 I HN 0.223 nan 8.210 nan 0.000 0.601 106 E N 1.863 121.841 120.200 -0.369 0.000 2.555 106 E HA 0.189 4.539 4.350 0.000 0.000 0.209 106 E C -0.959 175.223 176.600 -0.696 0.000 0.847 106 E CA 0.178 56.185 56.400 -0.656 0.000 1.438 106 E CB 0.790 29.833 29.700 -1.095 0.000 1.420 106 E HN 0.406 nan 8.360 nan 0.000 0.755 107 F N 0.651 120.600 119.950 -0.001 0.000 2.576 107 F HA 0.762 5.289 4.527 0.000 0.000 0.313 107 F C -0.229 175.570 175.800 -0.001 0.000 1.078 107 F CA -1.354 56.646 58.000 0.000 0.000 0.921 107 F CB 2.019 41.020 39.000 0.001 0.000 1.232 107 F HN -0.160 nan 8.300 nan 0.000 0.459 108 A N 1.925 124.857 122.820 0.187 0.000 2.604 108 A HA 0.766 5.086 4.320 0.000 0.000 0.295 108 A C -1.547 176.082 177.584 0.075 0.000 1.067 108 A CA -0.972 51.125 52.037 0.100 0.000 0.683 108 A CB 2.009 21.043 19.000 0.058 0.000 1.281 108 A HN 0.533 nan 8.150 nan 0.000 0.407 109 K N 1.221 121.652 120.400 0.052 0.000 2.207 109 K HA 0.478 4.798 4.320 0.000 0.000 0.255 109 K C 0.868 177.484 176.600 0.026 0.000 0.941 109 K CA -0.614 55.694 56.287 0.035 0.000 0.825 109 K CB 2.023 34.540 32.500 0.028 0.000 1.119 109 K HN 0.403 nan 8.250 nan 0.000 0.430 110 V N 2.240 122.166 119.914 0.021 0.000 2.244 110 V HA -0.181 3.939 4.120 0.000 0.000 0.244 110 V C 0.872 176.974 176.094 0.013 0.000 1.042 110 V CA 1.040 63.350 62.300 0.016 0.000 1.006 110 V CB -0.497 31.334 31.823 0.014 0.000 0.641 110 V HN 0.724 nan 8.190 nan 0.000 0.446 111 I N -1.028 119.549 120.570 0.012 0.000 9.048 111 I HA -0.201 3.969 4.170 0.000 0.000 0.126 111 I C -0.375 175.747 176.117 0.008 0.000 1.834 111 I CA 0.453 61.759 61.300 0.010 0.000 2.085 111 I CB -1.148 36.859 38.000 0.011 0.000 3.888 111 I HN 0.409 nan 8.210 nan 0.000 0.184 112 L N 1.724 122.951 121.223 0.007 0.000 2.289 112 L HA 0.837 5.177 4.340 0.000 0.000 0.285 112 L C 0.739 177.613 176.870 0.005 0.000 1.049 112 L CA -0.238 54.606 54.840 0.006 0.000 0.804 112 L CB 1.675 43.737 42.059 0.005 0.000 1.195 112 L HN 0.810 nan 8.230 nan 0.000 0.428 113 A N 2.518 125.341 122.820 0.005 0.000 2.358 113 A HA 0.562 4.883 4.320 0.000 0.000 0.223 113 A C 1.291 178.878 177.584 0.004 0.000 1.218 113 A CA 0.348 52.388 52.037 0.005 0.000 0.942 113 A CB 0.303 19.305 19.000 0.005 0.000 1.005 113 A HN 1.546 nan 8.150 nan 0.000 0.514 114 G N -0.316 108.486 108.800 0.004 0.000 2.155 114 G HA2 0.021 3.981 3.960 0.000 0.000 0.135 114 G HA3 0.021 3.981 3.960 0.000 0.000 0.135 114 G C -0.476 174.426 174.900 0.003 0.000 1.023 114 G CA 0.137 45.239 45.100 0.003 0.000 0.688 114 G HN 0.559 nan 8.290 nan 0.000 0.499 115 E N -1.991 118.211 120.200 0.003 0.000 2.458 115 E HA 0.861 5.211 4.350 0.000 0.000 0.278 115 E C 0.350 176.952 176.600 0.003 0.000 1.004 115 E CA -0.151 56.251 56.400 0.003 0.000 0.823 115 E CB 2.170 31.872 29.700 0.003 0.000 1.396 115 E HN 1.060 nan 8.360 nan 0.000 0.463 116 V N -1.477 118.438 119.914 0.003 0.000 5.746 116 V HA -0.112 4.008 4.120 0.000 0.000 0.109 116 V C 0.527 176.622 176.094 0.003 0.000 1.157 116 V CA 1.613 63.915 62.300 0.003 0.000 0.666 116 V CB -0.438 31.387 31.823 0.003 0.000 0.806 116 V HN 0.798 nan 8.190 nan 0.000 0.699 117 T N 1.125 115.681 114.554 0.002 0.000 13.218 117 T HA -0.392 3.958 4.350 0.000 0.000 0.419 117 T C 0.907 175.609 174.700 0.002 0.000 1.441 117 T CA 3.155 65.256 62.100 0.002 0.000 2.361 117 T CB -2.009 66.860 68.868 0.002 0.000 2.810 117 T HN 1.794 nan 8.240 nan 0.000 0.629 118 T N 5.574 120.129 114.554 0.002 0.000 2.888 118 T HA 0.365 4.715 4.350 0.000 0.000 0.301 118 T C -2.773 171.929 174.700 0.002 0.000 1.001 118 T CA -1.324 60.777 62.100 0.002 0.000 1.147 118 T CB 0.463 69.332 68.868 0.002 0.000 0.931 118 T HN 0.177 nan 8.240 nan 0.000 0.541 119 P HA 0.252 nan 4.420 nan 0.000 0.266 119 P C -1.082 176.220 177.300 0.003 0.000 1.215 119 P CA -0.172 62.929 63.100 0.003 0.000 0.763 119 P CB 0.517 32.219 31.700 0.002 0.000 0.806 120 V N 2.878 122.794 119.914 0.004 0.000 2.914 120 V HA 0.588 4.708 4.120 0.000 0.000 0.314 120 V C 0.190 176.287 176.094 0.005 0.000 1.084 120 V CA -0.641 61.662 62.300 0.004 0.000 0.963 120 V CB 2.440 34.265 31.823 0.004 0.000 1.025 120 V HN 0.542 nan 8.190 nan 0.000 0.432 121 T N -0.131 114.426 114.554 0.005 0.000 3.155 121 T HA 0.512 4.862 4.350 0.000 0.000 0.384 121 T C -0.371 174.333 174.700 0.007 0.000 1.351 121 T CA -0.572 61.531 62.100 0.006 0.000 1.198 121 T CB 0.387 69.258 68.868 0.005 0.000 1.106 121 T HN 0.765 nan 8.240 nan 0.000 0.564 122 V N 1.670 121.589 119.914 0.008 0.000 2.788 122 V HA 0.452 4.572 4.120 0.000 0.000 0.307 122 V C 0.400 176.501 176.094 0.012 0.000 1.069 122 V CA -0.525 61.781 62.300 0.010 0.000 1.173 122 V CB -0.124 31.706 31.823 0.012 0.000 0.925 122 V HN 0.781 nan 8.190 nan 0.000 0.492 123 R N 2.446 122.954 120.500 0.013 0.000 2.686 123 R HA 0.546 4.886 4.340 0.000 0.000 0.283 123 R C 0.772 177.084 176.300 0.020 0.000 0.978 123 R CA -0.155 55.953 56.100 0.015 0.000 0.897 123 R CB 1.729 32.036 30.300 0.012 0.000 1.192 123 R HN 1.454 nan 8.270 nan 0.000 0.457 124 G N 2.143 110.957 108.800 0.023 0.000 2.356 124 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 124 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 124 G C -0.262 174.665 174.900 0.044 0.000 1.022 124 G CA 0.684 45.804 45.100 0.033 0.000 0.961 124 G HN 0.383 nan 8.290 nan 0.000 0.510 125 L N -2.617 118.630 121.223 0.040 0.000 2.502 125 L HA 0.747 5.087 4.340 0.000 0.000 0.253 125 L C 0.573 177.465 176.870 0.037 0.000 1.070 125 L CA -1.504 53.365 54.840 0.047 0.000 0.871 125 L CB 1.589 43.671 42.059 0.038 0.000 1.487 125 L HN 0.158 nan 8.230 nan 0.000 0.408 126 R N -0.484 120.039 120.500 0.038 0.000 2.843 126 R HA 0.872 5.212 4.340 0.000 0.000 0.232 126 R C -1.455 174.857 176.300 0.020 0.000 1.305 126 R CA -0.716 55.398 56.100 0.024 0.000 1.096 126 R CB 2.034 32.346 30.300 0.020 0.000 1.455 126 R HN 0.317 nan 8.270 nan 0.000 0.520 127 V N -0.092 119.829 119.914 0.013 0.000 3.022 127 V HA 0.216 4.336 4.120 0.000 0.000 0.272 127 V C -1.124 174.974 176.094 0.007 0.000 1.584 127 V CA -0.631 61.676 62.300 0.011 0.000 0.974 127 V CB 2.056 33.885 31.823 0.010 0.000 1.219 127 V HN 0.958 nan 8.190 nan 0.000 0.450 128 T N 2.464 117.022 114.554 0.007 0.000 2.900 128 T HA 0.238 4.588 4.350 0.000 0.000 0.307 128 T C 1.054 175.756 174.700 0.003 0.000 1.065 128 T CA 0.237 62.340 62.100 0.004 0.000 1.105 128 T CB 0.842 69.713 68.868 0.005 0.000 0.979 128 T HN 1.157 nan 8.240 nan 0.000 0.544 129 K N 0.780 121.182 120.400 0.002 0.000 2.504 129 K HA 0.077 4.397 4.320 0.000 0.000 0.195 129 K C 1.775 178.376 176.600 0.002 0.000 1.036 129 K CA 0.852 57.140 56.287 0.002 0.000 0.984 129 K CB -0.382 32.118 32.500 0.001 0.000 0.788 129 K HN 0.711 nan 8.250 nan 0.000 0.488 130 G N -0.184 108.618 108.800 0.003 0.000 2.838 130 G HA2 0.134 4.094 3.960 0.000 0.000 0.210 130 G HA3 0.134 4.094 3.960 0.000 0.000 0.210 130 G C 1.240 176.142 174.900 0.003 0.000 1.153 130 G CA 0.284 45.386 45.100 0.003 0.000 0.778 130 G HN 0.390 nan 8.290 nan 0.000 0.539 131 A N 1.329 124.152 122.820 0.004 0.000 2.013 131 A HA 0.207 4.527 4.320 0.000 0.000 0.204 131 A C 2.131 179.717 177.584 0.005 0.000 1.262 131 A CA 0.711 52.751 52.037 0.005 0.000 0.800 131 A CB -0.152 18.851 19.000 0.006 0.000 0.909 131 A HN 0.296 nan 8.150 nan 0.000 0.472 132 R N -0.011 120.491 120.500 0.005 0.000 2.369 132 R HA 0.216 4.556 4.340 0.000 0.000 0.200 132 R C 1.208 177.510 176.300 0.004 0.000 1.046 132 R CA 1.036 57.139 56.100 0.004 0.000 1.057 132 R CB -0.279 30.023 30.300 0.004 0.000 0.888 132 R HN 0.332 nan 8.270 nan 0.000 0.474 133 A N 1.047 123.869 122.820 0.003 0.000 1.983 133 A HA 0.383 4.703 4.320 0.000 0.000 0.207 133 A C 2.284 179.870 177.584 0.003 0.000 1.412 133 A CA 0.409 52.448 52.037 0.003 0.000 0.750 133 A CB -0.540 18.462 19.000 0.002 0.000 1.047 133 A HN 0.348 nan 8.150 nan 0.000 0.504 134 A N -0.020 122.802 122.820 0.003 0.000 2.024 134 A HA -0.093 4.227 4.320 0.000 0.000 0.220 134 A C 2.072 179.658 177.584 0.003 0.000 1.164 134 A CA 1.546 53.585 52.037 0.003 0.000 0.643 134 A CB -0.631 18.370 19.000 0.003 0.000 0.806 134 A HN 0.609 nan 8.150 nan 0.000 0.451 135 I N -0.647 119.925 120.570 0.004 0.000 2.252 135 I HA -0.185 3.985 4.170 0.000 0.000 0.245 135 I C 2.151 178.270 176.117 0.004 0.000 1.102 135 I CA 1.480 62.782 61.300 0.004 0.000 1.385 135 I CB -0.122 37.881 38.000 0.005 0.000 1.064 135 I HN 0.395 nan 8.210 nan 0.000 0.414 136 E N 0.759 120.961 120.200 0.003 0.000 2.285 136 E HA -0.082 4.268 4.350 0.000 0.000 0.194 136 E C 2.130 178.732 176.600 0.003 0.000 0.997 136 E CA 0.802 57.203 56.400 0.003 0.000 0.845 136 E CB -0.042 29.660 29.700 0.003 0.000 0.782 136 E HN 0.574 nan 8.360 nan 0.000 0.491 137 A N 1.466 124.287 122.820 0.003 0.000 2.076 137 A HA -0.039 4.281 4.320 0.000 0.000 0.220 137 A C 1.938 179.524 177.584 0.002 0.000 1.160 137 A CA 1.485 53.523 52.037 0.002 0.000 0.653 137 A CB -0.106 18.895 19.000 0.002 0.000 0.801 137 A HN 0.187 nan 8.150 nan 0.000 0.455 138 A N -1.256 121.566 122.820 0.002 0.000 2.911 138 A HA 0.504 4.824 4.320 0.000 0.000 0.304 138 A C 1.137 178.723 177.584 0.002 0.000 1.144 138 A CA 0.465 52.503 52.037 0.002 0.000 0.988 138 A CB -1.116 17.886 19.000 0.002 0.000 1.141 138 A HN 1.813 nan 8.150 nan 0.000 0.552 139 G N -0.152 108.649 108.800 0.002 0.000 2.359 139 G HA2 0.024 3.984 3.960 0.000 0.000 0.298 139 G HA3 0.024 3.984 3.960 0.000 0.000 0.298 139 G C 0.627 175.529 174.900 0.003 0.000 1.030 139 G CA 0.498 45.600 45.100 0.002 0.000 1.149 139 G HN 1.317 nan 8.290 nan 0.000 0.512 140 G N -0.810 107.992 108.800 0.003 0.000 2.509 140 G HA2 0.724 4.684 3.960 0.000 0.000 0.269 140 G HA3 0.724 4.684 3.960 0.000 0.000 0.269 140 G C -0.078 174.824 174.900 0.004 0.000 1.416 140 G CA 0.159 45.261 45.100 0.004 0.000 1.052 140 G HN 0.773 nan 8.290 nan 0.000 0.542 141 K N -0.880 119.523 120.400 0.005 0.000 2.592 141 K HA 0.222 4.542 4.320 0.000 0.000 0.259 141 K C -2.058 174.546 176.600 0.006 0.000 0.937 141 K CA -0.597 55.694 56.287 0.005 0.000 0.874 141 K CB 1.776 34.279 32.500 0.005 0.000 1.339 141 K HN 0.246 nan 8.250 nan 0.000 0.425 142 I N 4.946 125.519 120.570 0.006 0.000 2.392 142 I HA 0.166 4.336 4.170 0.000 0.000 0.295 142 I C 1.632 177.754 176.117 0.008 0.000 0.985 142 I CA -0.304 61.000 61.300 0.007 0.000 1.221 142 I CB 1.593 39.596 38.000 0.007 0.000 1.366 142 I HN 0.644 nan 8.210 nan 0.000 0.467 143 E N 4.493 124.700 120.200 0.010 0.000 2.013 143 E HA 0.010 4.360 4.350 0.000 0.000 0.196 143 E C 0.275 176.882 176.600 0.011 0.000 0.964 143 E CA 0.236 56.642 56.400 0.011 0.000 0.854 143 E CB -0.334 29.375 29.700 0.015 0.000 0.816 143 E HN 0.522 nan 8.360 nan 0.000 0.489 144 E N 0.000 120.208 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.407 56.400 0.012 0.000 0.976 144 E CB 0.000 29.705 29.700 0.008 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440