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 3op4_1_B DATA FIRST_RESID 3 DATA SEQUENCE QFXNLEGKVA LVTGASRGIG KAIAELLAER GAKVIGTATS ESGAQAISDY DATA SEQUENCE LGDNGKGXAL NVTNPESIEA VLKAITDEFG GVDILVNNAG ITRDNLLXRX DATA SEQUENCE KEEEWSDIXE TNLTSIFRLS KAVLRGXXKK RQGRIINVGS VVGTXGNAGQ DATA SEQUENCE ANYAAAKAGV IGFTKSXARE VASRGVTVNT VAPGFIETDX TKALNDEQRT DATA SEQUENCE ATLAQVPAGR LGDPREIASA VAFLASPEAA YITGETLHVN GGXYXI 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.090 176.000 0.149 0.000 1.003 3 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 3 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 7 L N 1.697 122.896 121.223 -0.040 0.000 2.818 7 L HA 0.327 4.670 4.340 0.004 0.000 0.243 7 L C 0.292 177.147 176.870 -0.025 0.000 1.185 7 L CA -0.216 54.600 54.840 -0.040 0.000 0.988 7 L CB 0.028 42.059 42.059 -0.046 0.000 1.292 7 L HN 0.375 nan 8.230 nan 0.000 0.519 8 E N 0.961 121.152 120.200 -0.014 0.000 2.465 8 E HA 0.193 4.546 4.350 0.004 0.000 0.260 8 E C 1.150 177.747 176.600 -0.004 0.000 0.980 8 E CA 0.881 57.278 56.400 -0.004 0.000 0.927 8 E CB 0.451 30.153 29.700 0.003 0.000 0.934 8 E HN 0.354 nan 8.360 nan 0.000 0.459 9 G N 2.664 111.465 108.800 0.001 0.000 2.194 9 G HA2 -0.220 3.743 3.960 0.004 0.000 0.236 9 G HA3 -0.220 3.743 3.960 0.004 0.000 0.236 9 G C -0.022 174.878 174.900 0.000 0.000 0.987 9 G CA -0.272 44.831 45.100 0.005 0.000 0.635 9 G HN 0.331 nan 8.290 nan 0.000 0.520 10 K N 0.543 120.935 120.400 -0.012 0.000 2.138 10 K HA 0.676 4.998 4.320 0.004 0.000 0.263 10 K C -0.098 176.482 176.600 -0.033 0.000 0.965 10 K CA -0.665 55.608 56.287 -0.022 0.000 0.868 10 K CB 2.523 35.002 32.500 -0.034 0.000 1.083 10 K HN 0.105 nan 8.250 nan 0.000 0.443 11 V N 1.953 121.846 119.914 -0.035 0.000 2.370 11 V HA 0.451 4.573 4.120 0.004 0.000 0.279 11 V C -0.119 175.927 176.094 -0.081 0.000 1.029 11 V CA -0.804 61.456 62.300 -0.067 0.000 0.870 11 V CB 1.226 33.033 31.823 -0.027 0.000 0.984 11 V HN 0.839 nan 8.190 nan 0.000 0.451 12 A N 5.498 128.249 122.820 -0.115 0.000 2.331 12 A HA 0.844 5.166 4.320 0.004 0.000 0.320 12 A C -1.109 176.409 177.584 -0.110 0.000 1.138 12 A CA -0.562 51.420 52.037 -0.093 0.000 0.790 12 A CB 1.327 20.280 19.000 -0.078 0.000 1.206 12 A HN 0.775 nan 8.150 nan 0.000 0.470 13 L N 3.528 124.703 121.223 -0.080 0.000 2.287 13 L HA 0.669 5.011 4.340 0.004 0.000 0.287 13 L C -1.037 175.801 176.870 -0.053 0.000 1.022 13 L CA -0.211 54.584 54.840 -0.074 0.000 0.814 13 L CB 1.567 43.593 42.059 -0.056 0.000 1.217 13 L HN 0.365 nan 8.230 nan 0.000 0.420 14 V N 4.136 124.022 119.914 -0.046 0.000 2.326 14 V HA 0.394 4.516 4.120 0.004 0.000 0.281 14 V C 0.321 176.403 176.094 -0.020 0.000 1.015 14 V CA -0.435 61.850 62.300 -0.025 0.000 0.823 14 V CB 1.370 33.188 31.823 -0.008 0.000 1.009 14 V HN 0.885 nan 8.190 nan 0.000 0.436 15 T N 1.019 115.560 114.554 -0.021 0.000 2.907 15 T HA 0.510 4.863 4.350 0.004 0.000 0.298 15 T C 0.929 175.624 174.700 -0.008 0.000 1.017 15 T CA 0.398 62.487 62.100 -0.019 0.000 1.118 15 T CB 1.234 70.085 68.868 -0.027 0.000 0.948 15 T HN 1.898 nan 8.240 nan 0.000 0.531 16 G N 1.604 110.402 108.800 -0.003 0.000 2.351 16 G HA2 0.065 4.028 3.960 0.004 0.000 0.297 16 G HA3 0.065 4.028 3.960 0.004 0.000 0.297 16 G C 0.498 175.413 174.900 0.024 0.000 1.054 16 G CA -0.170 44.934 45.100 0.007 0.000 1.123 16 G HN 1.597 nan 8.290 nan 0.000 0.512 17 A N -0.064 122.783 122.820 0.045 0.000 2.460 17 A HA 0.594 4.916 4.320 0.004 0.000 0.258 17 A C 2.116 179.793 177.584 0.155 0.000 1.300 17 A CA 1.298 53.393 52.037 0.097 0.000 0.913 17 A CB -0.153 18.917 19.000 0.117 0.000 1.031 17 A HN 1.566 nan 8.150 nan 0.000 0.512 18 S N 0.471 116.231 115.700 0.101 0.000 2.461 18 S HA 0.083 4.556 4.470 0.004 0.000 0.228 18 S C 0.931 175.584 174.600 0.088 0.000 1.005 18 S CA 0.295 58.569 58.200 0.123 0.000 0.942 18 S CB -0.149 63.094 63.200 0.072 0.000 0.776 18 S HN 0.768 nan 8.310 nan 0.000 0.514 19 R N -0.975 119.548 120.500 0.037 0.000 2.733 19 R HA 0.592 4.935 4.340 0.004 0.000 0.272 19 R C 0.645 176.935 176.300 -0.017 0.000 1.029 19 R CA -0.572 55.527 56.100 -0.002 0.000 0.888 19 R CB -0.088 30.213 30.300 0.003 0.000 1.251 19 R HN 0.333 nan 8.270 nan 0.000 0.464 20 G N 1.125 109.906 108.800 -0.031 0.000 2.611 20 G HA2 -0.370 3.593 3.960 0.004 0.000 0.301 20 G HA3 -0.370 3.593 3.960 0.004 0.000 0.301 20 G C 0.804 175.687 174.900 -0.028 0.000 1.233 20 G CA 0.568 45.652 45.100 -0.026 0.000 0.993 20 G HN 0.618 nan 8.290 nan 0.000 0.553 21 I N 1.679 122.239 120.570 -0.018 0.000 2.179 21 I HA -0.040 4.132 4.170 0.004 0.000 0.242 21 I C 3.104 179.214 176.117 -0.012 0.000 1.088 21 I CA 1.953 63.244 61.300 -0.015 0.000 1.357 21 I CB -0.717 37.276 38.000 -0.011 0.000 1.051 21 I HN 0.622 nan 8.210 nan 0.000 0.409 22 G N 0.569 109.367 108.800 -0.004 0.000 2.408 22 G HA2 -0.276 3.687 3.960 0.004 0.000 0.217 22 G HA3 -0.276 3.687 3.960 0.004 0.000 0.217 22 G C 1.695 176.608 174.900 0.021 0.000 1.150 22 G CA 0.759 45.865 45.100 0.009 0.000 0.776 22 G HN 0.306 nan 8.290 nan 0.000 0.542 23 K N 0.546 120.944 120.400 -0.002 0.000 2.057 23 K HA 0.059 4.381 4.320 0.004 0.000 0.207 23 K C 2.766 179.296 176.600 -0.116 0.000 1.049 23 K CA 1.281 57.529 56.287 -0.065 0.000 0.931 23 K CB -0.314 32.081 32.500 -0.175 0.000 0.714 23 K HN 0.190 nan 8.250 nan 0.000 0.440 24 A N 1.225 123.994 122.820 -0.084 0.000 1.902 24 A HA -0.130 4.192 4.320 0.004 0.000 0.217 24 A C 2.076 179.640 177.584 -0.033 0.000 1.181 24 A CA 1.488 53.484 52.037 -0.070 0.000 0.623 24 A CB -0.571 18.401 19.000 -0.046 0.000 0.818 24 A HN 0.353 nan 8.150 nan 0.000 0.443 25 I N -0.231 120.331 120.570 -0.013 0.000 2.127 25 I HA -0.305 3.868 4.170 0.004 0.000 0.241 25 I C 3.003 179.129 176.117 0.014 0.000 1.075 25 I CA 1.193 62.493 61.300 0.001 0.000 1.334 25 I CB -0.384 37.617 38.000 0.001 0.000 1.040 25 I HN 0.356 nan 8.210 nan 0.000 0.405 26 A N 0.340 123.186 122.820 0.043 0.000 1.902 26 A HA -0.237 4.085 4.320 0.004 0.000 0.217 26 A C 2.220 179.866 177.584 0.104 0.000 1.181 26 A CA 1.807 53.898 52.037 0.090 0.000 0.623 26 A CB -0.633 18.485 19.000 0.196 0.000 0.818 26 A HN 0.462 nan 8.150 nan 0.000 0.443 27 E N -0.891 119.353 120.200 0.073 0.000 2.051 27 E HA -0.187 4.165 4.350 0.004 0.000 0.192 27 E C 1.964 178.578 176.600 0.024 0.000 0.991 27 E CA 1.253 57.681 56.400 0.045 0.000 0.799 27 E CB -0.253 29.408 29.700 -0.065 0.000 0.748 27 E HN 0.484 nan 8.360 nan 0.000 0.449 28 L N 1.089 122.316 121.223 0.007 0.000 2.056 28 L HA -0.131 4.211 4.340 0.004 0.000 0.207 28 L C 2.049 178.922 176.870 0.005 0.000 1.078 28 L CA 1.418 56.262 54.840 0.006 0.000 0.749 28 L CB -0.344 41.717 42.059 0.003 0.000 0.901 28 L HN 0.116 nan 8.230 nan 0.000 0.433 29 L N -0.613 120.611 121.223 0.002 0.000 2.042 29 L HA -0.224 4.118 4.340 0.004 0.000 0.210 29 L C 2.657 179.522 176.870 -0.009 0.000 1.076 29 L CA 1.280 56.113 54.840 -0.010 0.000 0.749 29 L CB -1.057 40.990 42.059 -0.019 0.000 0.893 29 L HN 0.387 nan 8.230 nan 0.000 0.432 30 A N -0.079 122.744 122.820 0.005 0.000 1.902 30 A HA -0.210 4.112 4.320 0.004 0.000 0.217 30 A C 2.149 179.740 177.584 0.012 0.000 1.181 30 A CA 1.541 53.582 52.037 0.008 0.000 0.623 30 A CB -0.430 18.588 19.000 0.030 0.000 0.818 30 A HN 0.447 nan 8.150 nan 0.000 0.443 31 E N -0.604 119.606 120.200 0.016 0.000 2.118 31 E HA -0.180 4.172 4.350 0.004 0.000 0.195 31 E C 1.630 178.237 176.600 0.011 0.000 0.992 31 E CA 0.883 57.292 56.400 0.016 0.000 0.804 31 E CB -0.083 29.627 29.700 0.016 0.000 0.741 31 E HN 0.285 nan 8.360 nan 0.000 0.458 32 R N -0.708 119.794 120.500 0.003 0.000 2.310 32 R HA 0.086 4.428 4.340 0.004 0.000 0.202 32 R C 1.218 177.513 176.300 -0.009 0.000 0.933 32 R CA 0.731 56.828 56.100 -0.005 0.000 1.054 32 R CB 0.477 30.765 30.300 -0.020 0.000 0.985 32 R HN 0.350 nan 8.270 nan 0.000 0.489 33 G N -0.484 108.313 108.800 -0.005 0.000 2.184 33 G HA2 -0.241 3.721 3.960 0.004 0.000 0.206 33 G HA3 -0.241 3.721 3.960 0.004 0.000 0.206 33 G C 0.331 175.224 174.900 -0.012 0.000 0.995 33 G CA -0.033 45.065 45.100 -0.004 0.000 0.651 33 G HN 0.564 nan 8.290 nan 0.000 0.511 34 A N 0.386 123.191 122.820 -0.024 0.000 2.366 34 A HA 0.592 4.915 4.320 0.004 0.000 0.249 34 A C 0.583 178.135 177.584 -0.053 0.000 1.084 34 A CA 0.163 52.176 52.037 -0.039 0.000 0.794 34 A CB 0.401 19.370 19.000 -0.053 0.000 1.034 34 A HN 0.168 nan 8.150 nan 0.000 0.491 35 K N 1.359 121.713 120.400 -0.077 0.000 2.285 35 K HA 0.389 4.711 4.320 0.004 0.000 0.286 35 K C -1.029 175.414 176.600 -0.263 0.000 1.072 35 K CA -0.052 56.145 56.287 -0.150 0.000 0.913 35 K CB 1.069 33.502 32.500 -0.112 0.000 1.067 35 K HN 0.393 nan 8.250 nan 0.000 0.479 36 V N 5.314 125.066 119.914 -0.269 0.000 2.459 36 V HA 0.397 4.519 4.120 0.004 0.000 0.295 36 V C -0.096 175.803 176.094 -0.326 0.000 1.029 36 V CA -0.981 61.177 62.300 -0.236 0.000 0.874 36 V CB 1.474 33.229 31.823 -0.113 0.000 0.985 36 V HN 0.488 nan 8.190 nan 0.000 0.438 37 I N 4.129 124.525 120.570 -0.291 0.000 2.354 37 I HA 0.629 4.801 4.170 0.004 0.000 0.286 37 I C 0.771 176.809 176.117 -0.132 0.000 1.007 37 I CA 0.262 61.422 61.300 -0.234 0.000 1.167 37 I CB 1.529 39.394 38.000 -0.226 0.000 1.320 37 I HN 0.684 nan 8.210 nan 0.000 0.458 38 G N 3.336 112.068 108.800 -0.114 0.000 2.389 38 G HA2 0.695 4.657 3.960 0.004 0.000 0.328 38 G HA3 0.695 4.657 3.960 0.004 0.000 0.328 38 G C -0.440 174.429 174.900 -0.052 0.000 1.133 38 G CA -0.411 44.652 45.100 -0.061 0.000 0.891 38 G HN 0.515 nan 8.290 nan 0.000 0.485 39 T N -1.882 112.658 114.554 -0.024 0.000 2.908 39 T HA 0.829 5.181 4.350 0.004 0.000 0.290 39 T C -0.156 174.541 174.700 -0.005 0.000 1.034 39 T CA -0.252 61.836 62.100 -0.020 0.000 1.010 39 T CB 2.075 70.931 68.868 -0.021 0.000 1.068 39 T HN 1.397 nan 8.240 nan 0.000 0.481 40 A N 0.898 123.714 122.820 -0.006 0.000 2.532 40 A HA 0.764 5.086 4.320 0.004 0.000 0.290 40 A C 1.079 178.661 177.584 -0.003 0.000 1.143 40 A CA -0.244 51.793 52.037 0.001 0.000 0.728 40 A CB 0.962 19.966 19.000 0.007 0.000 1.317 40 A HN 1.242 nan 8.150 nan 0.000 0.414 41 T N -1.727 112.827 114.554 -0.001 0.000 3.113 41 T HA 0.241 4.593 4.350 0.004 0.000 0.256 41 T C 0.756 175.454 174.700 -0.003 0.000 1.131 41 T CA 0.976 63.074 62.100 -0.004 0.000 1.074 41 T CB -0.640 68.226 68.868 -0.003 0.000 0.944 41 T HN 1.427 nan 8.240 nan 0.000 0.516 42 S N -0.366 115.333 115.700 -0.001 0.000 2.634 42 S HA 0.530 5.002 4.470 0.004 0.000 0.296 42 S C 0.584 175.183 174.600 -0.002 0.000 1.104 42 S CA -0.918 57.281 58.200 -0.001 0.000 0.920 42 S CB 2.160 65.361 63.200 0.001 0.000 1.111 42 S HN -0.029 nan 8.310 nan 0.000 0.493 43 E N 1.539 121.737 120.200 -0.003 0.000 2.106 43 E HA -0.098 4.254 4.350 0.004 0.000 0.192 43 E C 2.258 178.855 176.600 -0.004 0.000 0.984 43 E CA 1.724 58.122 56.400 -0.004 0.000 0.806 43 E CB -0.596 29.102 29.700 -0.003 0.000 0.750 43 E HN 0.820 nan 8.360 nan 0.000 0.458 44 S N 0.225 115.925 115.700 -0.000 0.000 2.383 44 S HA -0.075 4.397 4.470 0.004 0.000 0.227 44 S C 2.258 176.860 174.600 0.004 0.000 1.026 44 S CA 1.173 59.374 58.200 0.002 0.000 0.981 44 S CB -0.815 62.388 63.200 0.005 0.000 0.818 44 S HN 0.271 nan 8.310 nan 0.000 0.472 45 G N 1.714 110.517 108.800 0.006 0.000 2.418 45 G HA2 0.020 3.982 3.960 0.004 0.000 0.217 45 G HA3 0.020 3.982 3.960 0.004 0.000 0.217 45 G C 1.692 176.591 174.900 -0.001 0.000 1.158 45 G CA 0.922 46.028 45.100 0.011 0.000 0.771 45 G HN 0.790 nan 8.290 nan 0.000 0.545 46 A N 0.182 122.995 122.820 -0.012 0.000 1.902 46 A HA -0.114 4.209 4.320 0.004 0.000 0.217 46 A C 2.321 179.878 177.584 -0.045 0.000 1.181 46 A CA 2.303 54.322 52.037 -0.030 0.000 0.623 46 A CB -0.454 18.533 19.000 -0.021 0.000 0.818 46 A HN 0.417 nan 8.150 nan 0.000 0.443 47 Q N -0.149 119.635 119.800 -0.027 0.000 2.167 47 Q HA 0.022 4.364 4.340 0.004 0.000 0.202 47 Q C 1.977 177.955 176.000 -0.037 0.000 0.970 47 Q CA 1.913 57.698 55.803 -0.030 0.000 0.855 47 Q CB -0.620 28.110 28.738 -0.013 0.000 0.911 47 Q HN 0.555 nan 8.270 nan 0.000 0.438 48 A N 0.044 122.855 122.820 -0.016 0.000 1.933 48 A HA -0.130 4.193 4.320 0.004 0.000 0.218 48 A C 2.077 179.641 177.584 -0.032 0.000 1.175 48 A CA 1.425 53.474 52.037 0.019 0.000 0.628 48 A CB -0.655 18.382 19.000 0.061 0.000 0.814 48 A HN 0.470 nan 8.150 nan 0.000 0.444 49 I N -0.416 120.064 120.570 -0.149 0.000 2.202 49 I HA -0.209 3.963 4.170 0.004 0.000 0.242 49 I C 2.656 178.417 176.117 -0.593 0.000 1.091 49 I CA 1.413 62.384 61.300 -0.549 0.000 1.368 49 I CB -0.326 37.478 38.000 -0.327 0.000 1.058 49 I HN 0.202 nan 8.210 nan 0.000 0.410 50 S N 0.480 116.017 115.700 -0.272 0.000 2.383 50 S HA -0.205 4.267 4.470 0.004 0.000 0.229 50 S C 1.582 176.092 174.600 -0.150 0.000 1.030 50 S CA 1.488 59.578 58.200 -0.182 0.000 1.002 50 S CB -0.378 62.772 63.200 -0.083 0.000 0.829 50 S HN 0.432 nan 8.310 nan 0.000 0.467 51 D N 0.724 121.059 120.400 -0.107 0.000 2.117 51 D HA -0.112 4.530 4.640 0.004 0.000 0.197 51 D C 1.810 178.124 176.300 0.024 0.000 0.987 51 D CA 1.293 55.280 54.000 -0.021 0.000 0.829 51 D CB -0.366 40.448 40.800 0.024 0.000 0.961 51 D HN 0.728 nan 8.370 nan 0.000 0.460 52 Y N -0.206 120.096 120.300 0.002 0.000 2.475 52 Y HA 0.211 4.764 4.550 0.004 0.000 0.289 52 Y C 1.915 177.814 175.900 -0.002 0.000 1.121 52 Y CA 0.359 58.459 58.100 -0.000 0.000 1.257 52 Y CB -0.803 37.656 38.460 -0.003 0.000 1.026 52 Y HN -0.100 nan 8.280 nan 0.000 0.555 53 L N 0.288 121.433 121.223 -0.131 0.000 2.270 53 L HA 0.203 4.545 4.340 0.004 0.000 0.210 53 L C 2.142 179.009 176.870 -0.005 0.000 1.104 53 L CA 0.618 55.428 54.840 -0.051 0.000 0.804 53 L CB -0.963 40.987 42.059 -0.182 0.000 0.937 53 L HN 0.572 nan 8.230 nan 0.000 0.450 54 G N 0.870 109.661 108.800 -0.014 0.000 2.634 54 G HA2 -0.414 3.548 3.960 0.004 0.000 0.309 54 G HA3 -0.414 3.548 3.960 0.004 0.000 0.309 54 G C 0.450 175.361 174.900 0.018 0.000 1.265 54 G CA 0.638 45.743 45.100 0.009 0.000 0.998 54 G HN 0.298 nan 8.290 nan 0.000 0.551 55 D N 1.534 121.951 120.400 0.028 0.000 2.371 55 D HA 0.013 4.655 4.640 0.004 0.000 0.221 55 D C 1.992 178.321 176.300 0.049 0.000 0.986 55 D CA 0.574 54.599 54.000 0.041 0.000 0.899 55 D CB -0.177 40.644 40.800 0.035 0.000 0.902 55 D HN 0.321 nan 8.370 nan 0.000 0.530 56 N N -0.029 118.688 118.700 0.029 0.000 2.398 56 N HA 0.126 4.869 4.740 0.004 0.000 0.188 56 N C 1.065 176.557 175.510 -0.030 0.000 1.122 56 N CA 0.408 53.465 53.050 0.012 0.000 0.866 56 N CB 1.376 39.870 38.487 0.011 0.000 0.970 56 N HN 0.215 nan 8.380 nan 0.000 0.462 57 G N -0.346 108.442 108.800 -0.019 0.000 2.441 57 G HA2 0.187 4.150 3.960 0.004 0.000 0.222 57 G HA3 0.187 4.150 3.960 0.004 0.000 0.222 57 G C -1.707 173.173 174.900 -0.034 0.000 1.254 57 G CA -0.617 44.413 45.100 -0.117 0.000 0.959 57 G HN 0.151 nan 8.290 nan 0.000 0.474 58 K N -0.796 119.537 120.400 -0.112 0.000 2.587 58 K HA 0.594 4.916 4.320 0.004 0.000 0.276 58 K C -0.129 176.407 176.600 -0.107 0.000 0.956 58 K CA -0.080 56.186 56.287 -0.035 0.000 0.857 58 K CB 1.391 33.990 32.500 0.165 0.000 1.431 58 K HN 1.284 nan 8.250 nan 0.000 0.420 62 L N 2.091 123.307 121.223 -0.012 0.000 2.493 62 L HA 0.766 5.108 4.340 0.004 0.000 0.265 62 L C -1.240 175.621 176.870 -0.015 0.000 0.954 62 L CA -0.280 54.552 54.840 -0.015 0.000 0.844 62 L CB 2.146 44.194 42.059 -0.019 0.000 1.302 62 L HN 0.727 nan 8.230 nan 0.000 0.405 63 N N 3.228 121.918 118.700 -0.016 0.000 2.476 63 N HA 0.255 4.998 4.740 0.004 0.000 0.257 63 N C 0.563 176.059 175.510 -0.023 0.000 0.970 63 N CA -0.240 52.800 53.050 -0.017 0.000 0.938 63 N CB 1.789 40.268 38.487 -0.013 0.000 1.144 63 N HN 0.576 nan 8.380 nan 0.000 0.500 64 V N 1.407 121.304 119.914 -0.027 0.000 3.510 64 V HA 0.027 4.150 4.120 0.004 0.000 0.270 64 V C 1.464 177.536 176.094 -0.036 0.000 1.201 64 V CA 1.568 63.846 62.300 -0.037 0.000 1.166 64 V CB -1.268 30.529 31.823 -0.043 0.000 0.825 64 V HN 0.745 nan 8.190 nan 0.000 0.484 65 T N -2.794 111.743 114.554 -0.027 0.000 3.086 65 T HA 0.170 4.523 4.350 0.004 0.000 0.250 65 T C 0.656 175.348 174.700 -0.014 0.000 1.074 65 T CA 0.212 62.299 62.100 -0.021 0.000 0.988 65 T CB -0.467 68.390 68.868 -0.018 0.000 0.988 65 T HN 0.488 nan 8.240 nan 0.000 0.530 66 N N 1.611 120.300 118.700 -0.017 0.000 2.524 66 N HA 0.367 5.109 4.740 0.004 0.000 0.261 66 N C -2.500 172.999 175.510 -0.019 0.000 0.998 66 N CA -2.397 50.645 53.050 -0.013 0.000 0.915 66 N CB 2.272 40.752 38.487 -0.011 0.000 1.187 66 N HN -0.119 nan 8.380 nan 0.000 0.507 67 P HA -0.107 nan 4.420 nan 0.000 0.216 67 P C 0.652 177.938 177.300 -0.023 0.000 1.150 67 P CA 1.302 64.387 63.100 -0.025 0.000 0.843 67 P CB 0.515 32.205 31.700 -0.016 0.000 0.787 68 E N -0.924 119.267 120.200 -0.015 0.000 2.150 68 E HA -0.128 4.225 4.350 0.004 0.000 0.193 68 E C 2.125 178.716 176.600 -0.015 0.000 0.985 68 E CA 1.052 57.444 56.400 -0.013 0.000 0.814 68 E CB -0.418 29.277 29.700 -0.008 0.000 0.752 68 E HN 0.174 nan 8.360 nan 0.000 0.466 69 S N 0.667 116.358 115.700 -0.016 0.000 2.355 69 S HA -0.120 4.353 4.470 0.004 0.000 0.222 69 S C 2.011 176.599 174.600 -0.020 0.000 1.031 69 S CA 0.728 58.918 58.200 -0.016 0.000 0.993 69 S CB -0.148 63.043 63.200 -0.015 0.000 0.859 69 S HN 0.159 nan 8.310 nan 0.000 0.453 70 I N 1.403 121.957 120.570 -0.028 0.000 2.163 70 I HA -0.200 3.972 4.170 0.004 0.000 0.243 70 I C 2.713 178.812 176.117 -0.031 0.000 1.085 70 I CA 1.865 63.144 61.300 -0.036 0.000 1.347 70 I CB -0.414 37.554 38.000 -0.053 0.000 1.044 70 I HN 0.474 nan 8.210 nan 0.000 0.408 71 E N 1.028 121.211 120.200 -0.029 0.000 2.077 71 E HA -0.245 4.107 4.350 0.004 0.000 0.193 71 E C 2.292 178.883 176.600 -0.015 0.000 0.989 71 E CA 1.301 57.687 56.400 -0.024 0.000 0.800 71 E CB -0.041 29.646 29.700 -0.022 0.000 0.746 71 E HN 0.492 nan 8.360 nan 0.000 0.452 72 A N 0.480 123.292 122.820 -0.013 0.000 1.902 72 A HA -0.144 4.178 4.320 0.004 0.000 0.217 72 A C 2.407 179.989 177.584 -0.003 0.000 1.181 72 A CA 1.462 53.495 52.037 -0.008 0.000 0.623 72 A CB -0.706 18.290 19.000 -0.007 0.000 0.818 72 A HN 0.227 nan 8.150 nan 0.000 0.443 73 V N 0.126 120.037 119.914 -0.004 0.000 2.295 73 V HA -0.254 3.868 4.120 0.004 0.000 0.246 73 V C 2.573 178.672 176.094 0.009 0.000 1.049 73 V CA 1.991 64.292 62.300 0.002 0.000 1.024 73 V CB -0.718 31.102 31.823 -0.006 0.000 0.648 73 V HN 0.572 nan 8.190 nan 0.000 0.447 74 L N -0.267 120.955 121.223 -0.002 0.000 2.083 74 L HA -0.198 4.144 4.340 0.004 0.000 0.209 74 L C 2.579 179.456 176.870 0.011 0.000 1.083 74 L CA 1.772 56.613 54.840 0.002 0.000 0.752 74 L CB -0.604 41.448 42.059 -0.012 0.000 0.899 74 L HN 0.329 nan 8.230 nan 0.000 0.433 75 K N 0.488 120.891 120.400 0.005 0.000 2.057 75 K HA -0.183 4.139 4.320 0.004 0.000 0.207 75 K C 2.144 178.751 176.600 0.012 0.000 1.049 75 K CA 1.315 57.605 56.287 0.005 0.000 0.931 75 K CB -0.043 32.455 32.500 -0.003 0.000 0.714 75 K HN 0.262 nan 8.250 nan 0.000 0.440 76 A N 1.324 124.155 122.820 0.018 0.000 1.902 76 A HA -0.122 4.201 4.320 0.004 0.000 0.217 76 A C 2.059 179.683 177.584 0.066 0.000 1.181 76 A CA 1.354 53.406 52.037 0.026 0.000 0.623 76 A CB -0.508 18.510 19.000 0.030 0.000 0.818 76 A HN 0.329 nan 8.150 nan 0.000 0.443 77 I N -0.556 120.075 120.570 0.102 0.000 2.179 77 I HA -0.233 3.939 4.170 0.004 0.000 0.242 77 I C 2.617 178.829 176.117 0.158 0.000 1.088 77 I CA 1.790 63.208 61.300 0.198 0.000 1.357 77 I CB -0.762 37.313 38.000 0.126 0.000 1.051 77 I HN 0.243 nan 8.210 nan 0.000 0.409 78 T N 0.241 114.842 114.554 0.077 0.000 2.720 78 T HA -0.206 4.146 4.350 0.004 0.000 0.268 78 T C 1.501 176.213 174.700 0.020 0.000 1.037 78 T CA 1.741 63.870 62.100 0.048 0.000 1.144 78 T CB -0.367 68.515 68.868 0.023 0.000 0.864 78 T HN 0.313 nan 8.240 nan 0.000 0.444 79 D N 0.621 121.020 120.400 -0.003 0.000 2.104 79 D HA -0.099 4.543 4.640 0.004 0.000 0.194 79 D C 2.128 178.366 176.300 -0.103 0.000 0.994 79 D CA 1.249 55.223 54.000 -0.043 0.000 0.830 79 D CB -0.228 40.544 40.800 -0.047 0.000 0.959 79 D HN 0.557 nan 8.370 nan 0.000 0.452 80 E N -1.669 118.428 120.200 -0.170 0.000 2.216 80 E HA -0.019 4.334 4.350 0.004 0.000 0.192 80 E C 1.172 177.399 176.600 -0.621 0.000 0.973 80 E CA 0.333 56.466 56.400 -0.446 0.000 0.851 80 E CB 0.212 29.535 29.700 -0.627 0.000 0.804 80 E HN 0.166 nan 8.360 nan 0.000 0.477 81 F N -0.493 119.447 119.950 -0.017 0.000 2.711 81 F HA 0.403 4.933 4.527 0.005 0.000 0.296 81 F C 0.981 176.772 175.800 -0.015 0.000 1.096 81 F CA 0.543 58.533 58.000 -0.017 0.000 1.280 81 F CB 1.328 40.317 39.000 -0.019 0.000 1.060 81 F HN 0.140 nan 8.300 nan 0.000 0.608 82 G N 0.074 108.959 108.800 0.141 0.000 2.566 82 G HA2 0.199 4.161 3.960 0.004 0.000 0.599 82 G HA3 0.199 4.161 3.960 0.004 0.000 0.599 82 G C 0.037 174.985 174.900 0.080 0.000 1.292 82 G CA -0.837 44.312 45.100 0.081 0.000 0.922 82 G HN 0.524 nan 8.290 nan 0.000 0.514 83 G N -1.479 107.347 108.800 0.044 0.000 2.569 83 G HA2 0.592 4.554 3.960 0.004 0.000 0.249 83 G HA3 0.592 4.554 3.960 0.004 0.000 0.249 83 G C 0.401 175.313 174.900 0.019 0.000 1.216 83 G CA 0.300 45.417 45.100 0.028 0.000 0.845 83 G HN 1.455 nan 8.290 nan 0.000 0.568 84 V N 1.869 121.786 119.914 0.005 0.000 2.479 84 V HA 0.054 4.177 4.120 0.004 0.000 0.281 84 V C 0.588 176.673 176.094 -0.016 0.000 1.031 84 V CA 0.110 62.403 62.300 -0.012 0.000 1.038 84 V CB 1.180 32.991 31.823 -0.020 0.000 0.981 84 V HN 0.793 nan 8.190 nan 0.000 0.478 85 D N 3.921 124.308 120.400 -0.022 0.000 2.277 85 D HA 0.203 4.845 4.640 0.004 0.000 0.209 85 D C 0.384 176.665 176.300 -0.032 0.000 0.970 85 D CA 1.021 55.006 54.000 -0.024 0.000 0.874 85 D CB 0.856 41.641 40.800 -0.025 0.000 0.982 85 D HN 0.434 nan 8.370 nan 0.000 0.504 86 I N 1.637 122.184 120.570 -0.039 0.000 2.468 86 I HA 0.179 4.351 4.170 0.004 0.000 0.285 86 I C -1.189 174.904 176.117 -0.040 0.000 1.039 86 I CA -0.863 60.412 61.300 -0.042 0.000 1.074 86 I CB 2.604 40.574 38.000 -0.049 0.000 1.228 86 I HN -0.222 nan 8.210 nan 0.000 0.436 87 L N 8.607 129.811 121.223 -0.032 0.000 2.287 87 L HA 0.597 4.940 4.340 0.004 0.000 0.287 87 L C -0.855 176.000 176.870 -0.026 0.000 1.022 87 L CA -0.370 54.453 54.840 -0.029 0.000 0.814 87 L CB 1.601 43.647 42.059 -0.021 0.000 1.217 87 L HN 0.316 nan 8.230 nan 0.000 0.420 88 V N 5.431 125.328 119.914 -0.028 0.000 2.313 88 V HA 0.405 4.528 4.120 0.004 0.000 0.278 88 V C -0.083 175.996 176.094 -0.025 0.000 1.017 88 V CA -0.696 61.590 62.300 -0.024 0.000 0.823 88 V CB 0.986 32.795 31.823 -0.023 0.000 1.010 88 V HN 0.698 nan 8.190 nan 0.000 0.443 89 N N 4.041 122.726 118.700 -0.025 0.000 2.663 89 N HA 0.086 4.828 4.740 0.004 0.000 0.250 89 N C 0.819 176.308 175.510 -0.034 0.000 1.129 89 N CA 0.114 53.144 53.050 -0.033 0.000 0.995 89 N CB 0.676 39.140 38.487 -0.037 0.000 1.324 89 N HN 0.748 nan 8.380 nan 0.000 0.512 90 N N 1.157 119.841 118.700 -0.028 0.000 2.454 90 N HA 0.045 4.787 4.740 0.004 0.000 0.177 90 N C 0.255 175.752 175.510 -0.022 0.000 1.049 90 N CA -0.150 52.886 53.050 -0.023 0.000 0.887 90 N CB 0.290 38.769 38.487 -0.013 0.000 1.095 90 N HN 0.372 nan 8.380 nan 0.000 0.446 91 A N -0.190 122.616 122.820 -0.023 0.000 2.540 91 A HA 0.508 4.830 4.320 0.004 0.000 0.239 91 A C 0.544 178.114 177.584 -0.024 0.000 1.061 91 A CA 0.712 52.737 52.037 -0.020 0.000 0.758 91 A CB -0.510 18.476 19.000 -0.023 0.000 0.991 91 A HN 0.449 nan 8.150 nan 0.000 0.502 92 G N 0.654 109.449 108.800 -0.008 0.000 2.556 92 G HA2 0.572 4.534 3.960 0.004 0.000 0.294 92 G HA3 0.572 4.534 3.960 0.004 0.000 0.294 92 G C -0.861 174.060 174.900 0.035 0.000 1.516 92 G CA -0.091 45.013 45.100 0.007 0.000 0.824 92 G HN 1.537 nan 8.290 nan 0.000 0.535 93 I N -1.770 118.835 120.570 0.059 0.000 3.264 93 I HA 0.956 5.128 4.170 0.004 0.000 0.315 93 I C -0.125 176.043 176.117 0.085 0.000 1.154 93 I CA -1.185 60.141 61.300 0.044 0.000 0.962 93 I CB 2.444 40.451 38.000 0.012 0.000 1.265 93 I HN 0.677 nan 8.210 nan 0.000 0.463 94 T N -0.037 114.508 114.554 -0.014 0.000 2.908 94 T HA 0.648 5.000 4.350 0.004 0.000 0.290 94 T C -0.263 174.413 174.700 -0.040 0.000 1.034 94 T CA -0.877 61.175 62.100 -0.081 0.000 1.010 94 T CB 1.952 70.660 68.868 -0.266 0.000 1.068 94 T HN 0.683 nan 8.240 nan 0.000 0.481 95 R N 2.154 122.640 120.500 -0.023 0.000 2.687 95 R HA 0.281 4.623 4.340 0.004 0.000 0.264 95 R C -1.375 174.928 176.300 0.006 0.000 1.715 95 R CA -0.582 55.516 56.100 -0.004 0.000 1.633 95 R CB 0.439 30.748 30.300 0.015 0.000 1.353 95 R HN 0.708 nan 8.270 nan 0.000 0.653 96 D N 1.296 121.685 120.400 -0.019 0.000 2.382 96 D HA 0.289 4.931 4.640 0.004 0.000 0.245 96 D C 0.080 176.390 176.300 0.017 0.000 1.120 96 D CA 0.600 54.594 54.000 -0.010 0.000 0.890 96 D CB 0.811 41.589 40.800 -0.037 0.000 1.201 96 D HN 0.089 nan 8.370 nan 0.000 0.433 97 N N 0.519 119.239 118.700 0.034 0.000 3.217 97 N HA 0.121 4.864 4.740 0.004 0.000 0.236 97 N C -0.882 174.655 175.510 0.046 0.000 1.136 97 N CA -0.552 52.520 53.050 0.037 0.000 0.997 97 N CB 1.118 39.631 38.487 0.043 0.000 1.658 97 N HN 0.181 nan 8.380 nan 0.000 0.527 98 L N 1.453 122.698 121.223 0.036 0.000 2.529 98 L HA 0.004 4.346 4.340 0.004 0.000 0.287 98 L C 1.250 178.145 176.870 0.041 0.000 1.241 98 L CA -0.239 54.623 54.840 0.037 0.000 0.857 98 L CB 0.036 42.111 42.059 0.025 0.000 1.113 98 L HN 0.487 nan 8.230 nan 0.000 0.504 104 E N 1.377 121.622 120.200 0.075 0.000 2.130 104 E HA -0.255 4.097 4.350 0.004 0.000 0.196 104 E C 1.291 177.981 176.600 0.150 0.000 0.998 104 E CA 1.672 58.134 56.400 0.104 0.000 0.806 104 E CB 0.288 30.024 29.700 0.059 0.000 0.738 104 E HN 0.598 nan 8.360 nan 0.000 0.459 105 E N 0.539 120.799 120.200 0.101 0.000 2.152 105 E HA -0.152 4.201 4.350 0.004 0.000 0.192 105 E C 1.707 178.359 176.600 0.087 0.000 0.983 105 E CA 0.598 57.048 56.400 0.083 0.000 0.818 105 E CB 0.176 29.908 29.700 0.052 0.000 0.758 105 E HN 0.278 nan 8.360 nan 0.000 0.467 106 E N 0.079 120.340 120.200 0.103 0.000 2.106 106 E HA -0.167 4.185 4.350 0.004 0.000 0.192 106 E C 1.695 178.367 176.600 0.120 0.000 0.984 106 E CA 0.733 57.189 56.400 0.093 0.000 0.806 106 E CB -0.272 29.484 29.700 0.094 0.000 0.750 106 E HN 0.462 nan 8.360 nan 0.000 0.458 107 W N 1.885 123.193 121.300 0.013 0.000 2.354 107 W HA -0.213 4.448 4.660 0.001 0.000 0.315 107 W C 2.438 178.962 176.519 0.009 0.000 1.206 107 W CA 2.210 59.562 57.345 0.012 0.000 1.290 107 W CB -0.349 29.116 29.460 0.008 0.000 1.152 107 W HN 0.111 nan 8.180 nan 0.000 0.489 108 S N 0.217 116.002 115.700 0.142 0.000 2.383 108 S HA -0.201 4.271 4.470 0.004 0.000 0.227 108 S C 1.356 175.925 174.600 -0.052 0.000 1.026 108 S CA 1.627 59.851 58.200 0.040 0.000 0.981 108 S CB -0.740 62.529 63.200 0.114 0.000 0.818 108 S HN 0.101 nan 8.310 nan 0.000 0.472 109 D N 1.337 121.719 120.400 -0.030 0.000 2.144 109 D HA 0.107 4.750 4.640 0.004 0.000 0.200 109 D C 1.059 177.309 176.300 -0.083 0.000 0.978 109 D CA 0.518 54.494 54.000 -0.039 0.000 0.833 109 D CB -0.214 40.578 40.800 -0.013 0.000 0.961 109 D HN 0.344 nan 8.370 nan 0.000 0.470 113 T N 0.718 115.224 114.554 -0.080 0.000 2.937 113 T HA 0.052 4.404 4.350 0.004 0.000 0.260 113 T C 1.172 175.822 174.700 -0.084 0.000 1.051 113 T CA 1.292 63.352 62.100 -0.067 0.000 1.141 113 T CB -0.135 68.705 68.868 -0.048 0.000 0.879 113 T HN 0.057 nan 8.240 nan 0.000 0.459 114 N N -0.113 118.518 118.700 -0.115 0.000 2.322 114 N HA 0.261 5.004 4.740 0.004 0.000 0.181 114 N C 1.063 176.474 175.510 -0.166 0.000 1.088 114 N CA 0.114 53.080 53.050 -0.140 0.000 0.885 114 N CB 0.478 38.861 38.487 -0.174 0.000 1.013 114 N HN 0.203 nan 8.380 nan 0.000 0.472 115 L N -0.848 120.274 121.223 -0.167 0.000 2.691 115 L HA 0.292 4.634 4.340 0.004 0.000 0.185 115 L C 1.607 178.373 176.870 -0.174 0.000 1.081 115 L CA 1.196 55.926 54.840 -0.183 0.000 0.865 115 L CB -0.632 41.316 42.059 -0.186 0.000 1.370 115 L HN -0.151 nan 8.230 nan 0.000 0.488 116 T N 0.146 114.629 114.554 -0.117 0.000 2.833 116 T HA -0.138 4.214 4.350 0.004 0.000 0.269 116 T C 1.956 176.649 174.700 -0.011 0.000 1.054 116 T CA 1.630 63.710 62.100 -0.034 0.000 1.135 116 T CB -0.429 68.436 68.868 -0.005 0.000 0.869 116 T HN 0.626 nan 8.240 nan 0.000 0.466 117 S N 1.752 117.411 115.700 -0.069 0.000 2.370 117 S HA -0.096 4.376 4.470 0.004 0.000 0.226 117 S C 2.042 176.567 174.600 -0.126 0.000 1.033 117 S CA 0.996 59.146 58.200 -0.084 0.000 1.011 117 S CB -0.811 62.342 63.200 -0.080 0.000 0.852 117 S HN 0.507 nan 8.310 nan 0.000 0.457 118 I N 0.655 121.120 120.570 -0.174 0.000 2.252 118 I HA -0.089 4.084 4.170 0.004 0.000 0.245 118 I C 2.402 178.306 176.117 -0.355 0.000 1.102 118 I CA 1.554 62.713 61.300 -0.236 0.000 1.385 118 I CB -0.468 37.382 38.000 -0.250 0.000 1.064 118 I HN 0.286 nan 8.210 nan 0.000 0.414 119 F N 2.312 121.867 119.950 -0.658 0.000 2.065 119 F HA -0.265 4.264 4.527 0.003 0.000 0.298 119 F C 2.639 178.346 175.800 -0.155 0.000 1.112 119 F CA 1.757 59.434 58.000 -0.539 0.000 1.212 119 F CB -0.483 38.281 39.000 -0.392 0.000 0.975 119 F HN -0.139 nan 8.300 nan 0.000 0.476 120 R N 0.201 120.412 120.500 -0.482 0.000 2.066 120 R HA -0.092 4.250 4.340 0.004 0.000 0.232 120 R C 2.403 178.508 176.300 -0.325 0.000 1.131 120 R CA 1.822 57.592 56.100 -0.551 0.000 0.955 120 R CB -0.778 29.368 30.300 -0.255 0.000 0.851 120 R HN 0.370 nan 8.270 nan 0.000 0.432 121 L N 0.253 121.357 121.223 -0.197 0.000 2.056 121 L HA -0.161 4.181 4.340 0.004 0.000 0.207 121 L C 2.424 179.241 176.870 -0.089 0.000 1.078 121 L CA 1.163 55.930 54.840 -0.121 0.000 0.749 121 L CB -0.261 41.747 42.059 -0.085 0.000 0.901 121 L HN 0.153 nan 8.230 nan 0.000 0.433 122 S N -0.416 115.250 115.700 -0.057 0.000 2.356 122 S HA -0.243 4.229 4.470 0.004 0.000 0.223 122 S C 1.946 176.552 174.600 0.010 0.000 1.032 122 S CA 1.458 59.682 58.200 0.040 0.000 1.005 122 S CB -0.194 63.149 63.200 0.237 0.000 0.867 122 S HN 0.311 nan 8.310 nan 0.000 0.449 123 K N 1.423 121.787 120.400 -0.060 0.000 2.063 123 K HA -0.092 4.231 4.320 0.004 0.000 0.208 123 K C 2.162 178.710 176.600 -0.087 0.000 1.048 123 K CA 1.288 57.521 56.287 -0.089 0.000 0.928 123 K CB -0.357 31.990 32.500 -0.254 0.000 0.713 123 K HN 0.306 nan 8.250 nan 0.000 0.442 124 A N 0.614 123.364 122.820 -0.115 0.000 2.015 124 A HA -0.091 4.232 4.320 0.004 0.000 0.219 124 A C 2.047 179.602 177.584 -0.049 0.000 1.163 124 A CA 1.651 53.638 52.037 -0.083 0.000 0.646 124 A CB -0.436 18.509 19.000 -0.092 0.000 0.806 124 A HN 0.330 nan 8.150 nan 0.000 0.448 125 V N -3.313 116.578 119.914 -0.039 0.000 3.590 125 V HA 0.126 4.248 4.120 0.004 0.000 0.265 125 V C 1.944 178.028 176.094 -0.016 0.000 1.239 125 V CA 1.016 63.301 62.300 -0.024 0.000 1.117 125 V CB -0.315 31.495 31.823 -0.021 0.000 0.818 125 V HN 0.259 nan 8.190 nan 0.000 0.451 126 L N 1.259 122.473 121.223 -0.014 0.000 2.093 126 L HA 0.084 4.426 4.340 0.004 0.000 0.208 126 L C 2.632 179.497 176.870 -0.009 0.000 1.085 126 L CA 2.290 57.126 54.840 -0.008 0.000 0.755 126 L CB -0.829 41.229 42.059 -0.001 0.000 0.904 126 L HN 0.390 nan 8.230 nan 0.000 0.435 127 R N -0.204 120.290 120.500 -0.011 0.000 2.091 127 R HA -0.042 4.300 4.340 0.004 0.000 0.238 127 R C 1.311 177.607 176.300 -0.007 0.000 1.136 127 R CA 0.959 57.054 56.100 -0.008 0.000 0.959 127 R CB -0.789 29.506 30.300 -0.009 0.000 0.856 127 R HN 0.499 nan 8.270 nan 0.000 0.437 132 K N 1.141 121.538 120.400 -0.004 0.000 2.366 132 K HA 0.135 4.457 4.320 0.004 0.000 0.198 132 K C -0.209 176.388 176.600 -0.005 0.000 1.044 132 K CA 0.574 56.859 56.287 -0.004 0.000 0.973 132 K CB 0.239 32.736 32.500 -0.005 0.000 0.767 132 K HN 0.115 nan 8.250 nan 0.000 0.475 133 R N 0.849 121.345 120.500 -0.006 0.000 3.532 133 R HA -0.144 4.198 4.340 0.004 0.000 0.284 133 R C -0.602 175.694 176.300 -0.008 0.000 1.140 133 R CA 0.576 56.673 56.100 -0.006 0.000 0.768 133 R CB -2.253 28.044 30.300 -0.004 0.000 1.252 133 R HN 0.358 nan 8.270 nan 0.000 0.454 134 Q N -0.498 119.295 119.800 -0.011 0.000 2.403 134 Q HA 0.591 4.933 4.340 0.004 0.000 0.267 134 Q C -0.790 175.198 176.000 -0.019 0.000 0.991 134 Q CA 0.414 56.208 55.803 -0.015 0.000 0.906 134 Q CB 2.600 31.329 28.738 -0.014 0.000 1.422 134 Q HN 0.415 nan 8.270 nan 0.000 0.400 135 G N 2.402 111.187 108.800 -0.025 0.000 2.387 135 G HA2 0.570 4.533 3.960 0.004 0.000 0.294 135 G HA3 0.570 4.533 3.960 0.004 0.000 0.294 135 G C -1.774 173.105 174.900 -0.035 0.000 1.509 135 G CA -0.679 44.404 45.100 -0.028 0.000 0.806 135 G HN 0.301 nan 8.290 nan 0.000 0.546 136 R N 0.078 120.556 120.500 -0.037 0.000 2.538 136 R HA 0.530 4.872 4.340 0.004 0.000 0.292 136 R C -1.092 175.189 176.300 -0.032 0.000 1.008 136 R CA -0.664 55.410 56.100 -0.043 0.000 0.896 136 R CB 1.878 32.144 30.300 -0.058 0.000 1.187 136 R HN 0.506 nan 8.270 nan 0.000 0.440 137 I N 4.583 125.139 120.570 -0.024 0.000 2.389 137 I HA 0.470 4.642 4.170 0.004 0.000 0.288 137 I C -0.243 175.868 176.117 -0.010 0.000 0.999 137 I CA -0.719 60.576 61.300 -0.008 0.000 1.129 137 I CB 1.725 39.735 38.000 0.017 0.000 1.288 137 I HN 0.395 nan 8.210 nan 0.000 0.444 138 I N 6.282 126.845 120.570 -0.012 0.000 2.439 138 I HA 0.320 4.492 4.170 0.004 0.000 0.285 138 I C -0.570 175.540 176.117 -0.011 0.000 1.021 138 I CA -0.526 60.766 61.300 -0.015 0.000 1.091 138 I CB 1.335 39.321 38.000 -0.023 0.000 1.242 138 I HN 0.477 nan 8.210 nan 0.000 0.439 139 N N 5.372 124.067 118.700 -0.008 0.000 2.456 139 N HA 0.362 5.105 4.740 0.004 0.000 0.288 139 N C -0.648 174.843 175.510 -0.032 0.000 1.059 139 N CA -0.482 52.559 53.050 -0.016 0.000 0.946 139 N CB 2.664 41.150 38.487 -0.001 0.000 1.150 139 N HN 0.177 nan 8.380 nan 0.000 0.479 140 V N 1.838 121.728 119.914 -0.039 0.000 2.339 140 V HA 0.348 4.470 4.120 0.004 0.000 0.261 140 V C 1.270 177.323 176.094 -0.067 0.000 1.058 140 V CA -0.383 61.891 62.300 -0.044 0.000 0.897 140 V CB 0.411 32.215 31.823 -0.032 0.000 1.052 140 V HN 0.769 nan 8.190 nan 0.000 0.480 141 G N 3.364 112.119 108.800 -0.075 0.000 2.783 141 G HA2 0.564 4.527 3.960 0.004 0.000 0.182 141 G HA3 0.564 4.527 3.960 0.004 0.000 0.182 141 G C -0.131 174.710 174.900 -0.099 0.000 1.516 141 G CA 0.048 45.085 45.100 -0.105 0.000 1.079 141 G HN 0.799 nan 8.290 nan 0.000 0.573 142 S N -3.112 112.538 115.700 -0.084 0.000 2.558 142 S HA 0.199 4.671 4.470 0.004 0.000 0.277 142 S C 0.561 175.172 174.600 0.019 0.000 1.143 142 S CA 0.141 58.322 58.200 -0.031 0.000 0.865 142 S CB 1.363 64.558 63.200 -0.008 0.000 1.102 142 S HN 1.016 nan 8.310 nan 0.000 0.454 143 V N 4.585 124.538 119.914 0.065 0.000 2.453 143 V HA -0.103 4.020 4.120 0.004 0.000 0.252 143 V C 1.917 178.019 176.094 0.014 0.000 1.068 143 V CA 2.794 65.154 62.300 0.101 0.000 1.070 143 V CB -0.463 31.440 31.823 0.133 0.000 0.664 143 V HN 0.757 nan 8.190 nan 0.000 0.461 144 V N 0.726 120.661 119.914 0.036 0.000 2.490 144 V HA -0.128 3.994 4.120 0.004 0.000 0.250 144 V C 2.682 178.779 176.094 0.004 0.000 1.061 144 V CA 1.822 64.150 62.300 0.048 0.000 1.064 144 V CB -1.375 30.557 31.823 0.182 0.000 0.670 144 V HN 0.660 nan 8.190 nan 0.000 0.461 145 G N -0.511 108.273 108.800 -0.027 0.000 2.450 145 G HA2 -0.154 3.808 3.960 0.004 0.000 0.220 145 G HA3 -0.154 3.808 3.960 0.004 0.000 0.220 145 G C 0.926 175.828 174.900 0.005 0.000 1.130 145 G CA 1.326 46.402 45.100 -0.040 0.000 0.760 145 G HN 0.519 nan 8.290 nan 0.000 0.557 149 N N -0.835 117.894 118.700 0.048 0.000 2.452 149 N HA 0.621 5.363 4.740 0.004 0.000 0.277 149 N C -0.036 175.510 175.510 0.060 0.000 1.078 149 N CA 0.271 53.357 53.050 0.060 0.000 0.947 149 N CB 2.030 40.575 38.487 0.096 0.000 1.655 149 N HN 1.116 nan 8.380 nan 0.000 0.490 150 A N 1.391 124.240 122.820 0.048 0.000 2.531 150 A HA 0.479 4.802 4.320 0.004 0.000 0.236 150 A C 1.468 179.080 177.584 0.045 0.000 1.062 150 A CA 0.971 53.034 52.037 0.044 0.000 0.760 150 A CB -0.714 18.305 19.000 0.032 0.000 0.995 150 A HN 1.668 nan 8.150 nan 0.000 0.501 151 G N 0.925 109.754 108.800 0.048 0.000 2.168 151 G HA2 -0.256 3.706 3.960 0.004 0.000 0.263 151 G HA3 -0.256 3.706 3.960 0.004 0.000 0.263 151 G C 0.280 175.210 174.900 0.049 0.000 0.977 151 G CA 0.780 45.907 45.100 0.044 0.000 0.659 151 G HN 0.952 nan 8.290 nan 0.000 0.533 152 Q N -1.001 118.841 119.800 0.070 0.000 2.144 152 Q HA 0.603 4.945 4.340 0.004 0.000 0.305 152 Q C 1.906 177.991 176.000 0.142 0.000 0.876 152 Q CA 0.299 56.158 55.803 0.092 0.000 1.130 152 Q CB 0.912 29.696 28.738 0.076 0.000 1.267 152 Q HN 0.558 nan 8.270 nan 0.000 0.433 153 A N 1.708 124.615 122.820 0.145 0.000 1.933 153 A HA -0.256 4.067 4.320 0.004 0.000 0.218 153 A C 1.910 179.632 177.584 0.229 0.000 1.175 153 A CA 2.085 54.232 52.037 0.183 0.000 0.628 153 A CB -0.355 18.761 19.000 0.193 0.000 0.814 153 A HN 0.558 nan 8.150 nan 0.000 0.444 154 N N -0.805 118.030 118.700 0.225 0.000 2.058 154 N HA -0.252 4.490 4.740 0.004 0.000 0.191 154 N C 1.681 177.137 175.510 -0.089 0.000 1.037 154 N CA 2.071 55.117 53.050 -0.008 0.000 0.848 154 N CB -1.107 37.377 38.487 -0.006 0.000 1.021 154 N HN 0.539 nan 8.380 nan 0.000 0.422 155 Y N 1.064 121.301 120.300 -0.105 0.000 2.165 155 Y HA -0.080 4.471 4.550 0.001 0.000 0.286 155 Y C 2.631 178.479 175.900 -0.088 0.000 1.155 155 Y CA 2.164 60.199 58.100 -0.107 0.000 1.164 155 Y CB -0.627 37.788 38.460 -0.074 0.000 0.978 155 Y HN 0.215 nan 8.280 nan 0.000 0.513 156 A N 0.331 123.195 122.820 0.074 0.000 1.902 156 A HA -0.118 4.205 4.320 0.004 0.000 0.217 156 A C 2.430 179.981 177.584 -0.054 0.000 1.181 156 A CA 1.852 53.889 52.037 -0.000 0.000 0.623 156 A CB -1.518 17.524 19.000 0.069 0.000 0.818 156 A HN 0.603 nan 8.150 nan 0.000 0.443 157 A N -0.032 122.772 122.820 -0.027 0.000 1.883 157 A HA 0.100 4.422 4.320 0.004 0.000 0.217 157 A C 2.533 180.042 177.584 -0.125 0.000 1.186 157 A CA 2.357 54.375 52.037 -0.031 0.000 0.624 157 A CB -1.108 17.919 19.000 0.044 0.000 0.822 157 A HN 1.092 nan 8.150 nan 0.000 0.444 158 A N -0.668 122.013 122.820 -0.231 0.000 1.902 158 A HA -0.132 4.190 4.320 0.004 0.000 0.217 158 A C 2.106 179.550 177.584 -0.232 0.000 1.181 158 A CA 1.824 53.709 52.037 -0.254 0.000 0.623 158 A CB -0.329 18.486 19.000 -0.308 0.000 0.818 158 A HN 0.348 nan 8.150 nan 0.000 0.443 159 K N -0.115 120.105 120.400 -0.299 0.000 2.103 159 K HA 0.050 4.372 4.320 0.004 0.000 0.204 159 K C 2.251 178.768 176.600 -0.139 0.000 1.052 159 K CA 1.253 57.376 56.287 -0.273 0.000 0.945 159 K CB -0.832 31.425 32.500 -0.405 0.000 0.722 159 K HN 0.437 nan 8.250 nan 0.000 0.443 160 A N 1.055 123.817 122.820 -0.097 0.000 1.902 160 A HA -0.075 4.247 4.320 0.004 0.000 0.217 160 A C 2.466 180.041 177.584 -0.015 0.000 1.181 160 A CA 2.054 54.072 52.037 -0.032 0.000 0.623 160 A CB -1.080 17.918 19.000 -0.004 0.000 0.818 160 A HN 0.369 nan 8.150 nan 0.000 0.443 161 G N -0.522 108.259 108.800 -0.031 0.000 2.422 161 G HA2 -0.114 3.848 3.960 0.004 0.000 0.218 161 G HA3 -0.114 3.848 3.960 0.004 0.000 0.218 161 G C 1.487 176.403 174.900 0.026 0.000 1.146 161 G CA 1.159 46.257 45.100 -0.004 0.000 0.769 161 G HN 0.313 nan 8.290 nan 0.000 0.547 162 V N 1.092 120.995 119.914 -0.017 0.000 2.324 162 V HA -0.217 3.906 4.120 0.004 0.000 0.250 162 V C 2.771 178.918 176.094 0.088 0.000 1.060 162 V CA 1.742 64.055 62.300 0.021 0.000 1.042 162 V CB -0.348 31.445 31.823 -0.050 0.000 0.650 162 V HN 0.421 nan 8.190 nan 0.000 0.450 163 I N 0.380 120.975 120.570 0.041 0.000 2.252 163 I HA -0.112 4.061 4.170 0.004 0.000 0.245 163 I C 2.575 178.726 176.117 0.057 0.000 1.102 163 I CA 1.556 62.881 61.300 0.041 0.000 1.385 163 I CB -0.840 37.174 38.000 0.023 0.000 1.064 163 I HN 0.386 nan 8.210 nan 0.000 0.414 164 G N 0.525 109.364 108.800 0.065 0.000 2.418 164 G HA2 -0.305 3.658 3.960 0.004 0.000 0.217 164 G HA3 -0.305 3.658 3.960 0.004 0.000 0.217 164 G C 1.620 176.565 174.900 0.074 0.000 1.158 164 G CA 0.432 45.566 45.100 0.058 0.000 0.771 164 G HN 0.319 nan 8.290 nan 0.000 0.545 165 F N 2.183 122.126 119.950 -0.012 0.000 2.095 165 F HA -0.135 4.394 4.527 0.003 0.000 0.298 165 F C 2.877 178.677 175.800 0.000 0.000 1.104 165 F CA 2.233 60.232 58.000 -0.002 0.000 1.232 165 F CB -0.595 38.409 39.000 0.007 0.000 0.987 165 F HN 0.116 nan 8.300 nan 0.000 0.475 166 T N 0.659 115.261 114.554 0.079 0.000 2.684 166 T HA -0.238 4.114 4.350 0.004 0.000 0.267 166 T C 1.929 176.567 174.700 -0.103 0.000 1.036 166 T CA 2.011 64.103 62.100 -0.013 0.000 1.148 166 T CB -0.293 68.606 68.868 0.053 0.000 0.863 166 T HN 0.265 nan 8.240 nan 0.000 0.436 167 K N 0.895 121.254 120.400 -0.068 0.000 2.057 167 K HA 0.034 4.356 4.320 0.004 0.000 0.207 167 K C 1.565 178.100 176.600 -0.109 0.000 1.049 167 K CA 0.580 56.824 56.287 -0.071 0.000 0.931 167 K CB -0.088 32.389 32.500 -0.037 0.000 0.714 167 K HN 0.177 nan 8.250 nan 0.000 0.440 171 R N 0.951 121.396 120.500 -0.092 0.000 2.096 171 R HA -0.076 4.267 4.340 0.004 0.000 0.235 171 R C 1.712 177.973 176.300 -0.065 0.000 1.127 171 R CA 1.714 57.770 56.100 -0.073 0.000 0.968 171 R CB -0.192 30.069 30.300 -0.066 0.000 0.861 171 R HN 0.705 nan 8.270 nan 0.000 0.440 172 E N 0.092 120.247 120.200 -0.076 0.000 2.152 172 E HA -0.111 4.242 4.350 0.004 0.000 0.192 172 E C 1.746 178.317 176.600 -0.048 0.000 0.983 172 E CA 1.490 57.854 56.400 -0.060 0.000 0.818 172 E CB 0.286 29.945 29.700 -0.069 0.000 0.758 172 E HN 0.299 nan 8.360 nan 0.000 0.467 173 V N -3.254 116.627 119.914 -0.055 0.000 3.605 173 V HA 0.394 4.517 4.120 0.004 0.000 0.284 173 V C 1.856 177.928 176.094 -0.037 0.000 1.386 173 V CA 0.535 62.809 62.300 -0.042 0.000 1.053 173 V CB 0.529 32.325 31.823 -0.044 0.000 0.857 173 V HN 0.109 nan 8.190 nan 0.000 0.436 174 A N 2.202 124.996 122.820 -0.043 0.000 1.972 174 A HA -0.143 4.179 4.320 0.004 0.000 0.219 174 A C 2.446 180.017 177.584 -0.021 0.000 1.169 174 A CA 2.360 54.373 52.037 -0.039 0.000 0.635 174 A CB -0.800 18.168 19.000 -0.054 0.000 0.810 174 A HN 1.025 nan 8.150 nan 0.000 0.446 175 S N -0.894 114.795 115.700 -0.017 0.000 2.522 175 S HA 0.021 4.493 4.470 0.004 0.000 0.227 175 S C 1.409 176.007 174.600 -0.003 0.000 0.986 175 S CA 0.424 58.621 58.200 -0.005 0.000 0.929 175 S CB -0.203 62.993 63.200 -0.005 0.000 0.769 175 S HN 0.580 nan 8.310 nan 0.000 0.529 176 R N 0.768 121.263 120.500 -0.009 0.000 2.515 176 R HA 0.312 4.654 4.340 0.004 0.000 0.294 176 R C 1.110 177.405 176.300 -0.009 0.000 1.021 176 R CA 0.318 56.414 56.100 -0.008 0.000 1.081 176 R CB -0.013 30.281 30.300 -0.010 0.000 1.263 176 R HN 0.550 nan 8.270 nan 0.000 0.557 177 G N 0.765 109.561 108.800 -0.007 0.000 2.143 177 G HA2 -0.249 3.713 3.960 0.004 0.000 0.248 177 G HA3 -0.249 3.713 3.960 0.004 0.000 0.248 177 G C 0.065 174.956 174.900 -0.015 0.000 0.991 177 G CA 0.042 45.139 45.100 -0.006 0.000 0.689 177 G HN 0.172 nan 8.290 nan 0.000 0.522 178 V N 1.603 121.504 119.914 -0.021 0.000 2.435 178 V HA 0.751 4.874 4.120 0.004 0.000 0.290 178 V C 0.751 176.823 176.094 -0.037 0.000 1.030 178 V CA 0.110 62.393 62.300 -0.028 0.000 0.881 178 V CB 1.625 33.432 31.823 -0.027 0.000 0.983 178 V HN 0.745 nan 8.190 nan 0.000 0.445 179 T N 2.007 116.536 114.554 -0.042 0.000 2.895 179 T HA 0.805 5.158 4.350 0.004 0.000 0.283 179 T C -0.775 173.898 174.700 -0.046 0.000 1.014 179 T CA -0.703 61.366 62.100 -0.051 0.000 1.037 179 T CB 1.765 70.598 68.868 -0.059 0.000 1.006 179 T HN 0.351 nan 8.240 nan 0.000 0.468 180 V N 3.580 123.466 119.914 -0.047 0.000 2.525 180 V HA 0.597 4.719 4.120 0.004 0.000 0.299 180 V C -0.732 175.343 176.094 -0.032 0.000 1.034 180 V CA -0.886 61.394 62.300 -0.033 0.000 0.863 180 V CB 1.342 33.141 31.823 -0.040 0.000 0.999 180 V HN 0.984 nan 8.190 nan 0.000 0.423 181 N N 1.733 120.420 118.700 -0.021 0.000 2.525 181 N HA 0.610 5.353 4.740 0.004 0.000 0.270 181 N C -1.006 174.494 175.510 -0.017 0.000 1.321 181 N CA -0.555 52.481 53.050 -0.022 0.000 0.797 181 N CB 2.698 41.169 38.487 -0.026 0.000 1.529 181 N HN 0.565 nan 8.380 nan 0.000 0.491 182 T N 0.370 114.906 114.554 -0.030 0.000 2.863 182 T HA 0.445 4.797 4.350 0.004 0.000 0.285 182 T C -0.315 174.345 174.700 -0.067 0.000 1.009 182 T CA -0.458 61.614 62.100 -0.045 0.000 0.989 182 T CB 1.800 70.635 68.868 -0.055 0.000 1.004 182 T HN 0.096 nan 8.240 nan 0.000 0.455 183 V N 2.528 122.408 119.914 -0.057 0.000 2.370 183 V HA 0.670 4.792 4.120 0.004 0.000 0.279 183 V C 0.173 176.218 176.094 -0.081 0.000 1.029 183 V CA -0.840 61.424 62.300 -0.060 0.000 0.870 183 V CB 1.179 32.991 31.823 -0.018 0.000 0.984 183 V HN 1.068 nan 8.190 nan 0.000 0.451 184 A N 7.897 130.642 122.820 -0.125 0.000 2.412 184 A HA 0.763 5.086 4.320 0.004 0.000 0.334 184 A C -2.632 174.957 177.584 0.008 0.000 1.419 184 A CA -1.639 50.349 52.037 -0.083 0.000 0.930 184 A CB 0.287 19.193 19.000 -0.158 0.000 1.149 184 A HN 0.614 nan 8.150 nan 0.000 0.515 185 P HA 0.263 nan 4.420 nan 0.000 0.271 185 P C 0.943 178.277 177.300 0.056 0.000 1.218 185 P CA 0.210 63.330 63.100 0.033 0.000 0.780 185 P CB 1.054 32.755 31.700 0.002 0.000 0.901 186 G N 1.117 109.978 108.800 0.101 0.000 2.514 186 G HA2 0.222 4.184 3.960 0.004 0.000 0.245 186 G HA3 0.222 4.184 3.960 0.004 0.000 0.245 186 G C -0.800 174.166 174.900 0.112 0.000 1.488 186 G CA -0.416 44.782 45.100 0.162 0.000 1.063 186 G HN 0.307 nan 8.290 nan 0.000 0.557 187 F N 0.488 120.460 119.950 0.037 0.000 2.445 187 F HA 0.382 4.927 4.527 0.029 0.000 0.359 187 F C 0.388 176.200 175.800 0.020 0.000 1.101 187 F CA -0.356 57.658 58.000 0.023 0.000 1.177 187 F CB 1.006 40.013 39.000 0.012 0.000 1.110 187 F HN -0.122 nan 8.300 nan 0.000 0.522 188 I N 2.399 123.029 120.570 0.100 0.000 2.530 188 I HA 0.191 4.363 4.170 0.004 0.000 0.297 188 I C -0.032 176.118 176.117 0.056 0.000 1.011 188 I CA -1.252 60.085 61.300 0.062 0.000 1.107 188 I CB 1.547 39.558 38.000 0.019 0.000 1.285 188 I HN 0.387 nan 8.210 nan 0.000 0.436 189 E N 4.435 124.663 120.200 0.048 0.000 2.159 189 E HA 0.307 4.659 4.350 0.004 0.000 0.272 189 E C -0.208 176.402 176.600 0.017 0.000 1.138 189 E CA 0.225 56.647 56.400 0.036 0.000 0.915 189 E CB 0.192 29.909 29.700 0.028 0.000 1.028 189 E HN 0.798 nan 8.360 nan 0.000 0.423 190 T N 0.869 115.431 114.554 0.013 0.000 2.645 190 T HA 0.370 4.723 4.350 0.004 0.000 0.300 190 T C -0.261 174.439 174.700 -0.000 0.000 1.210 190 T CA -1.066 61.033 62.100 -0.000 0.000 1.034 190 T CB 0.664 69.526 68.868 -0.010 0.000 1.537 190 T HN 0.145 nan 8.240 nan 0.000 0.492 194 K N 1.730 122.144 120.400 0.023 0.000 2.218 194 K HA 0.180 4.502 4.320 0.004 0.000 0.205 194 K C 2.526 179.134 176.600 0.012 0.000 1.046 194 K CA 1.572 57.869 56.287 0.016 0.000 0.933 194 K CB -1.253 31.253 32.500 0.009 0.000 0.728 194 K HN 0.686 nan 8.250 nan 0.000 0.454 195 A N 1.346 124.172 122.820 0.010 0.000 1.881 195 A HA -0.128 4.194 4.320 0.004 0.000 0.219 195 A C 1.241 178.831 177.584 0.011 0.000 1.215 195 A CA 1.538 53.579 52.037 0.006 0.000 0.648 195 A CB -0.959 18.040 19.000 -0.000 0.000 0.832 195 A HN 0.497 nan 8.150 nan 0.000 0.455 196 L N 0.904 122.140 121.223 0.022 0.000 2.605 196 L HA -0.085 4.257 4.340 0.004 0.000 0.296 196 L C 0.758 177.633 176.870 0.009 0.000 1.255 196 L CA -0.010 54.842 54.840 0.020 0.000 0.879 196 L CB -0.408 41.671 42.059 0.032 0.000 1.124 196 L HN 0.745 nan 8.230 nan 0.000 0.507 197 N N 0.873 119.574 118.700 0.002 0.000 2.366 197 N HA 0.001 4.743 4.740 0.004 0.000 0.277 197 N C 0.305 175.812 175.510 -0.006 0.000 1.275 197 N CA -0.423 52.626 53.050 -0.001 0.000 0.964 197 N CB 0.377 38.862 38.487 -0.003 0.000 1.167 197 N HN 0.569 nan 8.380 nan 0.000 0.568 198 D N -1.235 119.161 120.400 -0.006 0.000 2.117 198 D HA -0.173 4.470 4.640 0.004 0.000 0.198 198 D C 1.451 177.742 176.300 -0.015 0.000 0.982 198 D CA 1.173 55.167 54.000 -0.009 0.000 0.828 198 D CB 0.012 40.808 40.800 -0.007 0.000 0.967 198 D HN 0.730 nan 8.370 nan 0.000 0.464 199 E N -0.354 119.837 120.200 -0.015 0.000 2.058 199 E HA -0.252 4.100 4.350 0.004 0.000 0.194 199 E C 2.119 178.702 176.600 -0.029 0.000 0.997 199 E CA 1.077 57.465 56.400 -0.019 0.000 0.801 199 E CB 0.042 29.733 29.700 -0.015 0.000 0.746 199 E HN 0.428 nan 8.360 nan 0.000 0.450 200 Q N -0.163 119.621 119.800 -0.027 0.000 2.124 200 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 200 Q C 2.344 178.307 176.000 -0.062 0.000 0.977 200 Q CA 1.127 56.905 55.803 -0.040 0.000 0.850 200 Q CB -0.089 28.635 28.738 -0.024 0.000 0.901 200 Q HN 0.188 nan 8.270 nan 0.000 0.429 201 R N -0.077 120.398 120.500 -0.043 0.000 2.070 201 R HA -0.094 4.248 4.340 0.004 0.000 0.233 201 R C 2.400 178.663 176.300 -0.062 0.000 1.137 201 R CA 1.766 57.837 56.100 -0.048 0.000 0.945 201 R CB -0.408 29.880 30.300 -0.021 0.000 0.845 201 R HN 0.222 nan 8.270 nan 0.000 0.430 202 T N 0.773 115.300 114.554 -0.045 0.000 2.759 202 T HA -0.173 4.180 4.350 0.004 0.000 0.269 202 T C 1.833 176.498 174.700 -0.058 0.000 1.042 202 T CA 1.507 63.581 62.100 -0.042 0.000 1.140 202 T CB -0.190 68.660 68.868 -0.029 0.000 0.864 202 T HN 0.393 nan 8.240 nan 0.000 0.455 203 A N 1.056 123.836 122.820 -0.068 0.000 1.929 203 A HA -0.040 4.282 4.320 0.004 0.000 0.216 203 A C 2.553 180.063 177.584 -0.124 0.000 1.176 203 A CA 1.705 53.695 52.037 -0.078 0.000 0.628 203 A CB -1.028 17.931 19.000 -0.068 0.000 0.816 203 A HN 0.453 nan 8.150 nan 0.000 0.444 204 T N 0.615 115.059 114.554 -0.185 0.000 2.708 204 T HA -0.105 4.248 4.350 0.004 0.000 0.266 204 T C 1.806 176.376 174.700 -0.215 0.000 1.037 204 T CA 1.488 63.397 62.100 -0.319 0.000 1.146 204 T CB -0.392 68.179 68.868 -0.494 0.000 0.865 204 T HN 0.342 nan 8.240 nan 0.000 0.435 205 L N 0.696 121.839 121.223 -0.133 0.000 2.131 205 L HA -0.083 4.259 4.340 0.004 0.000 0.210 205 L C 2.898 179.735 176.870 -0.056 0.000 1.092 205 L CA 1.037 55.832 54.840 -0.075 0.000 0.759 205 L CB -0.537 41.494 42.059 -0.046 0.000 0.903 205 L HN 0.258 nan 8.230 nan 0.000 0.435 206 A N -0.865 121.920 122.820 -0.059 0.000 2.067 206 A HA -0.185 4.137 4.320 0.004 0.000 0.219 206 A C 2.040 179.604 177.584 -0.034 0.000 1.158 206 A CA 1.050 53.063 52.037 -0.039 0.000 0.661 206 A CB -0.275 18.703 19.000 -0.036 0.000 0.801 206 A HN 0.510 nan 8.150 nan 0.000 0.452 207 Q N -0.488 119.282 119.800 -0.050 0.000 2.403 207 Q HA 0.132 4.475 4.340 0.004 0.000 0.203 207 Q C -0.666 175.330 176.000 -0.007 0.000 0.932 207 Q CA 0.042 55.827 55.803 -0.029 0.000 0.945 207 Q CB 0.382 29.090 28.738 -0.050 0.000 1.045 207 Q HN 0.403 nan 8.270 nan 0.000 0.511 208 V N 1.893 121.800 119.914 -0.012 0.000 2.313 208 V HA 0.123 4.245 4.120 0.004 0.000 0.278 208 V C -1.787 174.314 176.094 0.012 0.000 1.017 208 V CA -1.379 60.927 62.300 0.011 0.000 0.823 208 V CB 1.264 33.095 31.823 0.013 0.000 1.010 208 V HN 0.006 nan 8.190 nan 0.000 0.443 209 P HA -0.202 nan 4.420 nan 0.000 0.216 209 P C 1.612 178.919 177.300 0.012 0.000 1.150 209 P CA 1.766 64.873 63.100 0.012 0.000 0.843 209 P CB 0.288 31.995 31.700 0.012 0.000 0.787 210 A N -0.858 121.973 122.820 0.018 0.000 2.070 210 A HA 0.164 4.487 4.320 0.004 0.000 0.220 210 A C 1.805 179.396 177.584 0.013 0.000 1.159 210 A CA 1.470 53.517 52.037 0.017 0.000 0.656 210 A CB -1.546 17.469 19.000 0.025 0.000 0.800 210 A HN 0.292 nan 8.150 nan 0.000 0.453 211 G N -0.899 107.907 108.800 0.010 0.000 2.147 211 G HA2 -0.256 3.706 3.960 0.004 0.000 0.244 211 G HA3 -0.256 3.706 3.960 0.004 0.000 0.244 211 G C 0.091 174.995 174.900 0.006 0.000 1.005 211 G CA 0.643 45.745 45.100 0.004 0.000 0.713 211 G HN 1.412 nan 8.290 nan 0.000 0.515 212 R N -1.464 119.044 120.500 0.013 0.000 2.692 212 R HA 0.712 5.055 4.340 0.004 0.000 0.269 212 R C -0.439 175.880 176.300 0.032 0.000 1.030 212 R CA -1.315 54.795 56.100 0.018 0.000 0.882 212 R CB 0.836 31.147 30.300 0.019 0.000 1.250 212 R HN 0.143 nan 8.270 nan 0.000 0.465 213 L N 1.220 122.467 121.223 0.040 0.000 2.453 213 L HA 0.410 4.752 4.340 0.004 0.000 0.261 213 L C 1.180 178.087 176.870 0.061 0.000 1.179 213 L CA -0.191 54.691 54.840 0.069 0.000 0.813 213 L CB 0.659 42.766 42.059 0.081 0.000 1.110 213 L HN 0.923 nan 8.230 nan 0.000 0.466 214 G N 0.232 109.077 108.800 0.075 0.000 2.634 214 G HA2 0.209 4.171 3.960 0.004 0.000 0.255 214 G HA3 0.209 4.171 3.960 0.004 0.000 0.255 214 G C -0.744 174.180 174.900 0.040 0.000 1.205 214 G CA -0.526 44.607 45.100 0.055 0.000 0.884 214 G HN 0.609 nan 8.290 nan 0.000 0.549 215 D N 0.793 121.210 120.400 0.027 0.000 2.181 215 D HA 0.275 4.917 4.640 0.004 0.000 0.248 215 D C -1.536 174.770 176.300 0.010 0.000 1.020 215 D CA -1.503 52.506 54.000 0.016 0.000 0.891 215 D CB 1.953 42.759 40.800 0.010 0.000 1.187 215 D HN -0.016 nan 8.370 nan 0.000 0.443 216 P HA -0.165 nan 4.420 nan 0.000 0.216 216 P C 1.341 178.637 177.300 -0.007 0.000 1.150 216 P CA 1.298 64.394 63.100 -0.006 0.000 0.843 216 P CB 0.332 32.021 31.700 -0.019 0.000 0.787 217 R N 0.571 121.066 120.500 -0.008 0.000 2.159 217 R HA -0.168 4.175 4.340 0.004 0.000 0.237 217 R C 1.894 178.198 176.300 0.006 0.000 1.131 217 R CA 1.523 57.620 56.100 -0.005 0.000 0.982 217 R CB -0.480 29.817 30.300 -0.006 0.000 0.868 217 R HN 0.214 nan 8.270 nan 0.000 0.453 218 E N 0.010 120.216 120.200 0.010 0.000 2.152 218 E HA -0.137 4.216 4.350 0.004 0.000 0.192 218 E C 1.733 178.345 176.600 0.020 0.000 0.983 218 E CA 0.821 57.231 56.400 0.017 0.000 0.818 218 E CB 0.098 29.810 29.700 0.021 0.000 0.758 218 E HN 0.348 nan 8.360 nan 0.000 0.467 219 I N 0.996 121.576 120.570 0.016 0.000 2.286 219 I HA -0.129 4.044 4.170 0.004 0.000 0.245 219 I C 2.491 178.618 176.117 0.016 0.000 1.104 219 I CA 0.853 62.163 61.300 0.016 0.000 1.397 219 I CB -1.479 36.526 38.000 0.009 0.000 1.072 219 I HN -0.009 nan 8.210 nan 0.000 0.417 220 A N 0.750 123.577 122.820 0.010 0.000 1.908 220 A HA -0.201 4.121 4.320 0.004 0.000 0.218 220 A C 2.609 180.208 177.584 0.024 0.000 1.181 220 A CA 2.299 54.342 52.037 0.010 0.000 0.627 220 A CB -0.848 18.152 19.000 -0.000 0.000 0.818 220 A HN 0.421 nan 8.150 nan 0.000 0.445 221 S N -0.251 115.466 115.700 0.028 0.000 2.368 221 S HA -0.057 4.415 4.470 0.004 0.000 0.225 221 S C 2.304 176.950 174.600 0.077 0.000 1.030 221 S CA 1.234 59.460 58.200 0.044 0.000 0.999 221 S CB -0.484 62.736 63.200 0.033 0.000 0.844 221 S HN 0.819 nan 8.310 nan 0.000 0.459 222 A N 1.073 123.934 122.820 0.068 0.000 1.902 222 A HA -0.041 4.282 4.320 0.004 0.000 0.217 222 A C 2.342 180.004 177.584 0.129 0.000 1.181 222 A CA 1.491 53.592 52.037 0.106 0.000 0.623 222 A CB -0.880 18.159 19.000 0.065 0.000 0.818 222 A HN 0.343 nan 8.150 nan 0.000 0.443 223 V N -0.115 119.838 119.914 0.065 0.000 2.295 223 V HA -0.241 3.881 4.120 0.004 0.000 0.246 223 V C 3.060 179.169 176.094 0.024 0.000 1.049 223 V CA 1.924 64.245 62.300 0.034 0.000 1.024 223 V CB -1.251 30.578 31.823 0.010 0.000 0.648 223 V HN 0.611 nan 8.190 nan 0.000 0.447 224 A N -0.406 122.434 122.820 0.033 0.000 1.933 224 A HA -0.252 4.071 4.320 0.004 0.000 0.218 224 A C 2.106 179.691 177.584 0.002 0.000 1.175 224 A CA 2.070 54.112 52.037 0.008 0.000 0.628 224 A CB -0.709 18.299 19.000 0.013 0.000 0.814 224 A HN 0.556 nan 8.150 nan 0.000 0.444 225 F N 0.721 120.631 119.950 -0.068 0.000 2.102 225 F HA -0.130 4.400 4.527 0.004 0.000 0.298 225 F C 1.834 177.593 175.800 -0.068 0.000 1.105 225 F CA 1.782 59.731 58.000 -0.085 0.000 1.239 225 F CB -0.364 38.609 39.000 -0.045 0.000 0.991 225 F HN 0.134 nan 8.300 nan 0.000 0.474 226 L N 0.091 121.187 121.223 -0.211 0.000 2.191 226 L HA -0.149 4.193 4.340 0.004 0.000 0.212 226 L C 2.656 179.380 176.870 -0.243 0.000 1.103 226 L CA 0.977 55.642 54.840 -0.291 0.000 0.769 226 L CB -1.171 40.840 42.059 -0.080 0.000 0.908 226 L HN 0.284 nan 8.230 nan 0.000 0.438 227 A N -0.227 122.492 122.820 -0.168 0.000 2.119 227 A HA -0.042 4.281 4.320 0.004 0.000 0.217 227 A C 1.510 178.998 177.584 -0.160 0.000 1.153 227 A CA 0.770 52.727 52.037 -0.133 0.000 0.692 227 A CB -0.414 18.534 19.000 -0.087 0.000 0.799 227 A HN 0.470 nan 8.150 nan 0.000 0.458 228 S N -0.810 114.750 115.700 -0.233 0.000 2.603 228 S HA 0.351 4.824 4.470 0.004 0.000 0.268 228 S C -1.719 172.760 174.600 -0.203 0.000 1.317 228 S CA -0.882 57.181 58.200 -0.227 0.000 1.012 228 S CB 0.767 63.780 63.200 -0.311 0.000 0.926 228 S HN 0.041 nan 8.310 nan 0.000 0.539 229 P HA -0.034 nan 4.420 nan 0.000 0.218 229 P C 0.844 178.083 177.300 -0.101 0.000 1.148 229 P CA 1.091 64.132 63.100 -0.098 0.000 0.822 229 P CB -0.041 31.622 31.700 -0.062 0.000 0.784 230 E N -0.581 119.537 120.200 -0.138 0.000 2.338 230 E HA -0.036 4.317 4.350 0.004 0.000 0.197 230 E C 1.510 178.028 176.600 -0.137 0.000 1.007 230 E CA 0.884 57.231 56.400 -0.087 0.000 0.849 230 E CB -0.685 28.982 29.700 -0.055 0.000 0.774 230 E HN 0.163 nan 8.360 nan 0.000 0.506 231 A N 0.068 122.713 122.820 -0.292 0.000 2.532 231 A HA 0.496 4.819 4.320 0.004 0.000 0.273 231 A C 1.775 179.280 177.584 -0.131 0.000 1.342 231 A CA 0.473 52.314 52.037 -0.326 0.000 0.929 231 A CB -0.215 18.380 19.000 -0.676 0.000 1.051 231 A HN 0.210 nan 8.150 nan 0.000 0.521 232 A N -1.129 121.661 122.820 -0.050 0.000 2.070 232 A HA -0.099 4.224 4.320 0.004 0.000 0.220 232 A C 1.538 179.182 177.584 0.100 0.000 1.159 232 A CA 1.213 53.256 52.037 0.011 0.000 0.656 232 A CB -0.485 18.530 19.000 0.024 0.000 0.800 232 A HN 0.617 nan 8.150 nan 0.000 0.453 233 Y N -0.183 120.095 120.300 -0.037 0.000 2.493 233 Y HA 0.417 4.969 4.550 0.004 0.000 0.275 233 Y C 0.002 175.898 175.900 -0.007 0.000 1.183 233 Y CA -1.029 57.063 58.100 -0.013 0.000 1.258 233 Y CB -0.034 38.429 38.460 0.006 0.000 1.108 233 Y HN 0.146 nan 8.280 nan 0.000 0.521 234 I N 0.533 121.105 120.570 0.004 0.000 2.330 234 I HA 0.307 4.479 4.170 0.004 0.000 0.289 234 I C 0.017 176.090 176.117 -0.072 0.000 1.001 234 I CA -0.269 61.010 61.300 -0.035 0.000 1.193 234 I CB 1.474 39.477 38.000 0.005 0.000 1.345 234 I HN -0.122 nan 8.210 nan 0.000 0.461 235 T N 3.414 117.910 114.554 -0.097 0.000 2.932 235 T HA 0.536 4.888 4.350 0.004 0.000 0.318 235 T C 0.414 175.069 174.700 -0.076 0.000 1.265 235 T CA 0.326 62.375 62.100 -0.085 0.000 1.036 235 T CB 1.548 70.357 68.868 -0.097 0.000 1.209 235 T HN 0.944 nan 8.240 nan 0.000 0.484 236 G N 2.338 111.103 108.800 -0.059 0.000 2.155 236 G HA2 -0.183 3.779 3.960 0.004 0.000 0.257 236 G HA3 -0.183 3.779 3.960 0.004 0.000 0.257 236 G C -0.083 174.800 174.900 -0.030 0.000 0.983 236 G CA 0.884 45.955 45.100 -0.049 0.000 0.676 236 G HN 0.877 nan 8.290 nan 0.000 0.528 237 E N 0.257 120.443 120.200 -0.024 0.000 2.227 237 E HA 0.742 5.095 4.350 0.004 0.000 0.268 237 E C -0.117 176.470 176.600 -0.021 0.000 0.990 237 E CA -0.277 56.119 56.400 -0.007 0.000 0.856 237 E CB 1.084 30.788 29.700 0.007 0.000 1.159 237 E HN 0.061 nan 8.360 nan 0.000 0.401 238 T N 3.675 118.211 114.554 -0.031 0.000 2.786 238 T HA 0.374 4.726 4.350 0.004 0.000 0.283 238 T C -1.100 173.500 174.700 -0.166 0.000 0.992 238 T CA -0.587 61.430 62.100 -0.138 0.000 0.954 238 T CB 0.475 69.230 68.868 -0.189 0.000 0.934 238 T HN 0.395 nan 8.240 nan 0.000 0.440 239 L N 5.367 126.498 121.223 -0.154 0.000 2.264 239 L HA 0.361 4.703 4.340 0.004 0.000 0.287 239 L C -0.365 176.423 176.870 -0.136 0.000 1.039 239 L CA -0.374 54.432 54.840 -0.058 0.000 0.829 239 L CB -0.115 41.962 42.059 0.031 0.000 1.211 239 L HN 0.620 nan 8.230 nan 0.000 0.427 240 H N 4.975 124.078 119.070 0.055 0.000 2.620 240 H HA 0.365 4.926 4.556 0.008 0.000 0.313 240 H C -0.712 174.648 175.328 0.053 0.000 1.075 240 H CA -0.309 55.775 56.048 0.060 0.000 1.397 240 H CB 1.509 31.317 29.762 0.077 0.000 1.446 240 H HN 0.394 nan 8.280 nan 0.000 0.493 241 V N 4.809 124.810 119.914 0.144 0.000 2.315 241 V HA 0.033 4.156 4.120 0.004 0.000 0.265 241 V C 0.245 176.405 176.094 0.110 0.000 1.019 241 V CA -0.662 61.698 62.300 0.099 0.000 0.824 241 V CB 0.256 32.114 31.823 0.059 0.000 1.072 241 V HN 0.789 nan 8.190 nan 0.000 0.448 242 N N 1.215 119.991 118.700 0.126 0.000 2.167 242 N HA 0.235 4.977 4.740 0.004 0.000 0.234 242 N C 1.134 176.713 175.510 0.115 0.000 1.312 242 N CA 0.337 53.470 53.050 0.139 0.000 0.861 242 N CB 0.962 39.558 38.487 0.181 0.000 1.217 242 N HN 0.612 nan 8.380 nan 0.000 0.504 243 G N -0.682 108.169 108.800 0.085 0.000 2.166 243 G HA2 0.166 4.129 3.960 0.004 0.000 0.260 243 G HA3 0.166 4.129 3.960 0.004 0.000 0.260 243 G C 0.741 175.675 174.900 0.056 0.000 0.986 243 G CA 0.558 45.696 45.100 0.063 0.000 0.683 243 G HN 1.418 nan 8.290 nan 0.000 0.527 248 I N 0.000 120.438 120.570 -0.220 0.000 2.984 248 I HA 0.000 4.172 4.170 0.004 0.000 0.288 248 I CA 0.000 61.200 61.300 -0.166 0.000 1.566 248 I CB 0.000 37.896 38.000 -0.173 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494