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 2vcw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.084 177.300 -0.360 0.000 1.155 2 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 2 P CB 0.000 31.366 31.700 -0.556 0.000 0.726 3 N N 1.604 120.123 118.700 -0.301 0.000 2.469 3 N HA 0.212 4.954 4.740 0.003 0.000 0.239 3 N C -1.084 174.309 175.510 -0.196 0.000 1.053 3 N CA -0.172 52.771 53.050 -0.178 0.000 0.937 3 N CB 0.299 38.731 38.487 -0.093 0.000 1.163 3 N HN 0.265 nan 8.380 nan 0.000 0.509 4 Y N 2.281 122.593 120.300 0.020 0.000 2.330 4 Y HA 0.288 4.839 4.550 0.003 0.000 0.336 4 Y C 0.300 176.227 175.900 0.045 0.000 1.036 4 Y CA -0.595 57.529 58.100 0.040 0.000 1.125 4 Y CB 1.397 39.837 38.460 -0.034 0.000 1.194 4 Y HN 0.325 nan 8.280 nan 0.000 0.469 5 K N 4.114 124.671 120.400 0.261 0.000 2.545 5 K HA 0.486 4.808 4.320 0.003 0.000 0.252 5 K C -2.006 174.747 176.600 0.256 0.000 0.948 5 K CA -0.856 55.560 56.287 0.216 0.000 0.827 5 K CB 1.066 33.648 32.500 0.135 0.000 1.128 5 K HN 0.642 nan 8.250 nan 0.000 0.429 6 L N 3.542 124.947 121.223 0.304 0.000 2.275 6 L HA 0.456 4.798 4.340 0.003 0.000 0.288 6 L C -1.027 175.998 176.870 0.258 0.000 1.046 6 L CA 0.421 55.424 54.840 0.272 0.000 0.805 6 L CB 1.733 43.965 42.059 0.288 0.000 1.193 6 L HN 0.597 nan 8.230 nan 0.000 0.426 7 T N 5.187 119.864 114.554 0.204 0.000 2.792 7 T HA 0.572 4.924 4.350 0.003 0.000 0.280 7 T C -1.429 173.332 174.700 0.101 0.000 0.990 7 T CA -0.163 62.032 62.100 0.158 0.000 0.960 7 T CB 0.888 69.872 68.868 0.194 0.000 0.939 7 T HN 0.539 nan 8.240 nan 0.000 0.439 8 Y N 1.837 122.017 120.300 -0.200 0.000 2.871 8 Y HA 0.572 5.123 4.550 0.003 0.000 0.331 8 Y C -1.626 174.043 175.900 -0.385 0.000 1.378 8 Y CA -2.083 55.812 58.100 -0.342 0.000 1.079 8 Y CB 0.705 39.077 38.460 -0.146 0.000 1.441 8 Y HN 0.535 nan 8.280 nan 0.000 0.446 9 F N 1.379 120.805 119.950 -0.872 0.000 2.390 9 F HA 0.209 4.737 4.527 0.002 0.000 0.307 9 F C 0.855 176.492 175.800 -0.272 0.000 1.227 9 F CA -0.240 57.390 58.000 -0.616 0.000 1.179 9 F CB 0.159 38.692 39.000 -0.779 0.000 1.280 9 F HN 0.424 nan 8.300 nan 0.000 0.548 10 N N 2.543 121.277 118.700 0.057 0.000 2.807 10 N HA 0.287 5.029 4.740 0.003 0.000 0.259 10 N C -1.173 174.378 175.510 0.069 0.000 1.149 10 N CA -0.059 53.031 53.050 0.067 0.000 1.042 10 N CB -0.445 38.065 38.487 0.038 0.000 1.367 10 N HN 0.586 nan 8.380 nan 0.000 0.516 11 M N -0.258 119.431 119.600 0.148 0.000 2.853 11 M HA 0.343 4.825 4.480 0.003 0.000 0.273 11 M C -0.442 176.016 176.300 0.263 0.000 1.128 11 M CA -0.866 54.523 55.300 0.149 0.000 0.814 11 M CB 1.507 34.156 32.600 0.082 0.000 1.667 11 M HN -0.057 nan 8.290 nan 0.000 0.519 12 R N 1.083 121.687 120.500 0.174 0.000 2.070 12 R HA 0.229 4.571 4.340 0.003 0.000 0.227 12 R C 1.401 177.781 176.300 0.134 0.000 1.147 12 R CA 2.022 58.216 56.100 0.156 0.000 0.924 12 R CB -0.927 29.419 30.300 0.076 0.000 0.827 12 R HN 1.039 nan 8.270 nan 0.000 0.431 13 G N 0.935 109.781 108.800 0.076 0.000 2.632 13 G HA2 -0.401 3.561 3.960 0.003 0.000 0.322 13 G HA3 -0.401 3.561 3.960 0.003 0.000 0.322 13 G C 0.482 175.326 174.900 -0.094 0.000 1.326 13 G CA 0.885 46.011 45.100 0.043 0.000 0.986 13 G HN 0.429 nan 8.290 nan 0.000 0.541 14 R N 0.869 121.261 120.500 -0.180 0.000 2.313 14 R HA 0.337 4.678 4.340 0.003 0.000 0.199 14 R C 2.618 178.636 176.300 -0.470 0.000 0.958 14 R CA 0.949 56.895 56.100 -0.257 0.000 1.047 14 R CB -0.109 30.110 30.300 -0.135 0.000 0.955 14 R HN 0.528 nan 8.270 nan 0.000 0.481 15 A N 0.667 123.016 122.820 -0.786 0.000 2.095 15 A HA -0.044 4.278 4.320 0.003 0.000 0.212 15 A C 1.840 179.292 177.584 -0.219 0.000 1.162 15 A CA 0.372 52.075 52.037 -0.558 0.000 0.753 15 A CB 0.108 18.714 19.000 -0.657 0.000 0.840 15 A HN 0.098 nan 8.150 nan 0.000 0.468 16 E N 0.318 120.441 120.200 -0.129 0.000 2.118 16 E HA -0.207 4.145 4.350 0.003 0.000 0.195 16 E C 1.588 178.112 176.600 -0.126 0.000 0.992 16 E CA 1.400 57.783 56.400 -0.028 0.000 0.804 16 E CB -0.364 29.315 29.700 -0.036 0.000 0.741 16 E HN 0.509 nan 8.360 nan 0.000 0.458 17 I N 0.261 120.763 120.570 -0.113 0.000 2.208 17 I HA -0.233 3.939 4.170 0.003 0.000 0.245 17 I C 1.911 177.973 176.117 -0.090 0.000 1.097 17 I CA 1.329 62.607 61.300 -0.036 0.000 1.363 17 I CB -0.196 37.898 38.000 0.156 0.000 1.051 17 I HN 0.211 nan 8.210 nan 0.000 0.413 18 I N 0.129 120.574 120.570 -0.209 0.000 2.179 18 I HA -0.290 3.882 4.170 0.003 0.000 0.242 18 I C 2.594 178.471 176.117 -0.401 0.000 1.088 18 I CA 1.291 62.352 61.300 -0.397 0.000 1.357 18 I CB -0.553 37.217 38.000 -0.383 0.000 1.051 18 I HN 0.172 nan 8.210 nan 0.000 0.409 19 R N -0.226 120.137 120.500 -0.228 0.000 2.081 19 R HA -0.193 4.149 4.340 0.003 0.000 0.235 19 R C 2.371 178.486 176.300 -0.308 0.000 1.131 19 R CA 1.511 57.432 56.100 -0.298 0.000 0.960 19 R CB -0.558 29.597 30.300 -0.241 0.000 0.856 19 R HN 0.287 nan 8.270 nan 0.000 0.436 20 Y N 1.032 121.135 120.300 -0.328 0.000 2.181 20 Y HA -0.128 4.424 4.550 0.004 0.000 0.288 20 Y C 2.204 178.053 175.900 -0.085 0.000 1.146 20 Y CA 0.619 58.558 58.100 -0.268 0.000 1.164 20 Y CB -0.420 37.875 38.460 -0.275 0.000 0.982 20 Y HN -0.017 nan 8.280 nan 0.000 0.515 21 I N -1.685 118.957 120.570 0.121 0.000 2.179 21 I HA -0.328 3.844 4.170 0.003 0.000 0.242 21 I C 2.006 178.106 176.117 -0.030 0.000 1.088 21 I CA 1.167 62.501 61.300 0.056 0.000 1.357 21 I CB -0.505 37.342 38.000 -0.255 0.000 1.051 21 I HN 0.022 nan 8.210 nan 0.000 0.409 22 F N 1.135 120.961 119.950 -0.208 0.000 2.095 22 F HA -0.259 4.270 4.527 0.003 0.000 0.298 22 F C 2.633 178.387 175.800 -0.077 0.000 1.104 22 F CA 1.396 59.250 58.000 -0.244 0.000 1.232 22 F CB -1.216 37.462 39.000 -0.537 0.000 0.987 22 F HN 0.023 nan 8.300 nan 0.000 0.475 23 A N -0.985 121.895 122.820 0.099 0.000 1.883 23 A HA -0.292 4.030 4.320 0.003 0.000 0.217 23 A C 2.162 179.813 177.584 0.112 0.000 1.186 23 A CA 1.815 53.889 52.037 0.062 0.000 0.624 23 A CB -1.623 17.340 19.000 -0.061 0.000 0.822 23 A HN 0.488 nan 8.150 nan 0.000 0.444 24 Y N 0.252 120.585 120.300 0.055 0.000 2.181 24 Y HA -0.076 4.476 4.550 0.004 0.000 0.288 24 Y C 1.734 177.686 175.900 0.086 0.000 1.146 24 Y CA 1.835 60.007 58.100 0.120 0.000 1.164 24 Y CB -0.127 38.526 38.460 0.321 0.000 0.982 24 Y HN 0.196 nan 8.280 nan 0.000 0.515 25 L N 0.365 121.699 121.223 0.186 0.000 2.599 25 L HA -0.001 4.341 4.340 0.003 0.000 0.230 25 L C 0.362 177.252 176.870 0.035 0.000 1.141 25 L CA 0.802 55.690 54.840 0.080 0.000 0.877 25 L CB -0.462 41.655 42.059 0.096 0.000 1.009 25 L HN 0.195 nan 8.230 nan 0.000 0.447 26 D N 1.277 121.699 120.400 0.037 0.000 2.689 26 D HA -0.228 4.414 4.640 0.003 0.000 0.237 26 D C -0.303 176.041 176.300 0.073 0.000 1.148 26 D CA 0.640 54.663 54.000 0.038 0.000 0.656 26 D CB -0.964 39.832 40.800 -0.006 0.000 1.050 26 D HN 0.261 nan 8.370 nan 0.000 0.426 27 I N 1.343 121.989 120.570 0.128 0.000 2.354 27 I HA 0.171 4.343 4.170 0.003 0.000 0.292 27 I C 0.736 176.909 176.117 0.094 0.000 0.989 27 I CA -0.982 60.406 61.300 0.147 0.000 1.188 27 I CB 1.439 39.584 38.000 0.242 0.000 1.342 27 I HN -0.095 nan 8.210 nan 0.000 0.457 28 Q N 6.291 126.133 119.800 0.069 0.000 2.327 28 Q HA 0.333 4.675 4.340 0.003 0.000 0.254 28 Q C -1.016 174.979 176.000 -0.009 0.000 0.952 28 Q CA -0.000 55.808 55.803 0.009 0.000 0.884 28 Q CB 1.449 30.188 28.738 0.002 0.000 1.224 28 Q HN 0.611 nan 8.270 nan 0.000 0.422 29 Y N -2.592 117.526 120.300 -0.302 0.000 2.677 29 Y HA 0.410 4.962 4.550 0.003 0.000 0.334 29 Y C -1.081 174.711 175.900 -0.179 0.000 1.196 29 Y CA -1.373 56.524 58.100 -0.338 0.000 1.059 29 Y CB 1.117 39.025 38.460 -0.920 0.000 1.315 29 Y HN 0.562 nan 8.280 nan 0.000 0.455 30 E N 1.567 121.714 120.200 -0.089 0.000 2.130 30 E HA 0.152 4.504 4.350 0.003 0.000 0.284 30 E C -1.246 175.374 176.600 0.034 0.000 1.018 30 E CA -0.535 55.807 56.400 -0.096 0.000 0.817 30 E CB 0.688 30.393 29.700 0.008 0.000 1.078 30 E HN 0.671 nan 8.360 nan 0.000 0.396 31 D N 4.066 124.416 120.400 -0.084 0.000 2.563 31 D HA -0.020 4.622 4.640 0.003 0.000 0.222 31 D C -0.770 175.661 176.300 0.219 0.000 1.145 31 D CA -0.133 53.963 54.000 0.161 0.000 1.001 31 D CB -0.241 40.631 40.800 0.120 0.000 1.049 31 D HN 0.476 nan 8.370 nan 0.000 0.515 32 H N 3.582 122.732 119.070 0.133 0.000 2.944 32 H HA 0.239 4.797 4.556 0.003 0.000 0.278 32 H C -0.331 175.067 175.328 0.116 0.000 1.083 32 H CA -0.370 55.741 56.048 0.106 0.000 1.479 32 H CB 0.425 30.241 29.762 0.091 0.000 1.486 32 H HN 0.198 nan 8.280 nan 0.000 0.493 33 R N 6.118 126.550 120.500 -0.113 0.000 2.338 33 R HA 0.317 4.659 4.340 0.003 0.000 0.317 33 R C -0.063 176.072 176.300 -0.274 0.000 0.968 33 R CA -0.712 55.300 56.100 -0.147 0.000 0.849 33 R CB 1.609 31.926 30.300 0.027 0.000 1.128 33 R HN 0.588 nan 8.270 nan 0.000 0.448 34 I N -0.866 119.531 120.570 -0.288 0.000 2.707 34 I HA 0.475 4.647 4.170 0.003 0.000 0.309 34 I C 0.049 176.184 176.117 0.030 0.000 1.001 34 I CA -0.949 60.262 61.300 -0.148 0.000 1.129 34 I CB 1.768 39.683 38.000 -0.141 0.000 1.308 34 I HN 0.483 nan 8.210 nan 0.000 0.466 35 E N 3.977 124.226 120.200 0.081 0.000 2.227 35 E HA 0.223 4.574 4.350 0.003 0.000 0.268 35 E C -0.007 176.690 176.600 0.162 0.000 0.990 35 E CA -0.728 55.732 56.400 0.099 0.000 0.856 35 E CB 1.060 30.799 29.700 0.065 0.000 1.159 35 E HN 0.654 nan 8.360 nan 0.000 0.401 36 Q N 0.881 120.755 119.800 0.123 0.000 2.173 36 Q HA -0.217 4.125 4.340 0.003 0.000 0.208 36 Q C 1.947 178.080 176.000 0.222 0.000 0.989 36 Q CA 2.380 58.285 55.803 0.170 0.000 0.872 36 Q CB -0.810 27.957 28.738 0.048 0.000 0.909 36 Q HN 0.756 nan 8.270 nan 0.000 0.420 37 A N 1.141 124.048 122.820 0.146 0.000 2.024 37 A HA -0.180 4.142 4.320 0.003 0.000 0.220 37 A C 1.263 178.935 177.584 0.146 0.000 1.164 37 A CA 1.830 53.942 52.037 0.125 0.000 0.643 37 A CB -0.304 18.747 19.000 0.085 0.000 0.806 37 A HN 0.281 nan 8.150 nan 0.000 0.451 38 D N -2.101 118.409 120.400 0.183 0.000 2.339 38 D HA -0.017 4.624 4.640 0.003 0.000 0.217 38 D C 1.303 177.762 176.300 0.265 0.000 1.050 38 D CA -0.132 53.979 54.000 0.185 0.000 0.856 38 D CB -0.243 40.660 40.800 0.173 0.000 0.922 38 D HN 0.746 nan 8.370 nan 0.000 0.518 39 W N 1.693 123.045 121.300 0.086 0.000 2.408 39 W HA -0.069 4.592 4.660 0.002 0.000 0.311 39 W C -1.256 175.305 176.519 0.069 0.000 1.190 39 W CA 0.349 57.751 57.345 0.094 0.000 1.321 39 W CB -0.801 28.778 29.460 0.199 0.000 1.143 39 W HN -0.013 nan 8.180 nan 0.000 0.501 40 P HA -0.285 nan 4.420 nan 0.000 0.216 40 P C 1.347 178.503 177.300 -0.240 0.000 1.157 40 P CA 2.737 65.679 63.100 -0.263 0.000 0.880 40 P CB -0.427 31.219 31.700 -0.090 0.000 0.791 41 E N -0.603 119.534 120.200 -0.104 0.000 2.047 41 E HA -0.156 4.196 4.350 0.003 0.000 0.191 41 E C 1.981 178.526 176.600 -0.090 0.000 0.987 41 E CA 0.953 57.309 56.400 -0.074 0.000 0.799 41 E CB -0.542 29.152 29.700 -0.010 0.000 0.752 41 E HN 0.116 nan 8.360 nan 0.000 0.449 42 I N 1.131 121.672 120.570 -0.049 0.000 2.179 42 I HA -0.290 3.882 4.170 0.003 0.000 0.242 42 I C 2.760 178.773 176.117 -0.174 0.000 1.088 42 I CA 1.382 62.684 61.300 0.002 0.000 1.357 42 I CB -0.347 37.788 38.000 0.225 0.000 1.051 42 I HN 0.149 nan 8.210 nan 0.000 0.409 43 K N 1.120 121.159 120.400 -0.602 0.000 2.074 43 K HA -0.256 4.066 4.320 0.003 0.000 0.209 43 K C 2.209 178.583 176.600 -0.376 0.000 1.048 43 K CA 2.190 57.966 56.287 -0.851 0.000 0.926 43 K CB -0.154 31.439 32.500 -1.512 0.000 0.713 43 K HN 0.412 nan 8.250 nan 0.000 0.444 44 S N -0.408 115.118 115.700 -0.290 0.000 2.469 44 S HA -0.118 4.354 4.470 0.003 0.000 0.238 44 S C 1.797 176.322 174.600 -0.124 0.000 0.998 44 S CA 1.497 59.591 58.200 -0.178 0.000 0.957 44 S CB -0.601 62.514 63.200 -0.141 0.000 0.764 44 S HN 0.556 nan 8.310 nan 0.000 0.514 45 T N -0.479 114.013 114.554 -0.103 0.000 3.065 45 T HA 0.360 4.712 4.350 0.003 0.000 0.252 45 T C 0.491 175.158 174.700 -0.055 0.000 1.099 45 T CA -0.342 61.721 62.100 -0.062 0.000 1.063 45 T CB -0.508 68.344 68.868 -0.027 0.000 0.948 45 T HN 0.363 nan 8.240 nan 0.000 0.506 46 L N 2.066 123.252 121.223 -0.062 0.000 2.265 46 L HA 0.347 4.689 4.340 0.003 0.000 0.288 46 L C -1.411 175.395 176.870 -0.107 0.000 1.058 46 L CA -2.273 52.545 54.840 -0.035 0.000 0.809 46 L CB 1.224 43.309 42.059 0.045 0.000 1.179 46 L HN -0.087 nan 8.230 nan 0.000 0.429 47 P HA -0.196 nan 4.420 nan 0.000 0.216 47 P C 0.793 177.700 177.300 -0.655 0.000 1.154 47 P CA 1.814 64.671 63.100 -0.404 0.000 0.865 47 P CB 0.120 31.590 31.700 -0.383 0.000 0.789 48 F N -3.318 116.543 119.950 -0.149 0.000 2.682 48 F HA 0.396 4.924 4.527 0.002 0.000 0.308 48 F C 1.636 177.444 175.800 0.014 0.000 1.093 48 F CA 0.318 58.268 58.000 -0.083 0.000 1.244 48 F CB -0.326 38.592 39.000 -0.138 0.000 1.052 48 F HN -0.089 nan 8.300 nan 0.000 0.573 49 G N 1.436 110.307 108.800 0.118 0.000 2.203 49 G HA2 -0.314 3.648 3.960 0.003 0.000 0.263 49 G HA3 -0.314 3.648 3.960 0.003 0.000 0.263 49 G C 0.155 175.260 174.900 0.342 0.000 1.012 49 G CA 0.294 45.467 45.100 0.121 0.000 0.749 49 G HN 0.379 nan 8.290 nan 0.000 0.512 50 K N -0.542 120.095 120.400 0.394 0.000 2.435 50 K HA 0.763 5.085 4.320 0.003 0.000 0.251 50 K C 0.371 177.178 176.600 0.345 0.000 0.954 50 K CA -0.954 55.594 56.287 0.434 0.000 0.820 50 K CB 2.044 34.733 32.500 0.316 0.000 1.292 50 K HN 0.361 nan 8.250 nan 0.000 0.436 51 I N -1.380 119.288 120.570 0.163 0.000 2.797 51 I HA 0.603 4.775 4.170 0.003 0.000 0.307 51 I C -2.474 173.742 176.117 0.164 0.000 1.033 51 I CA -2.740 58.599 61.300 0.066 0.000 1.071 51 I CB 1.664 39.521 38.000 -0.238 0.000 1.255 51 I HN 0.380 nan 8.210 nan 0.000 0.445 52 P HA 0.402 nan 4.420 nan 0.000 0.274 52 P C -0.865 176.486 177.300 0.085 0.000 1.237 52 P CA -0.152 62.990 63.100 0.070 0.000 0.793 52 P CB 1.338 32.956 31.700 -0.136 0.000 0.977 53 I N -1.561 119.073 120.570 0.107 0.000 2.785 53 I HA 0.682 4.854 4.170 0.003 0.000 0.302 53 I C -1.394 174.796 176.117 0.120 0.000 1.069 53 I CA -1.539 59.838 61.300 0.129 0.000 1.045 53 I CB 2.238 40.335 38.000 0.162 0.000 1.236 53 I HN 0.093 nan 8.210 nan 0.000 0.429 54 L N 3.398 124.692 121.223 0.117 0.000 2.381 54 L HA 0.542 4.883 4.340 0.003 0.000 0.274 54 L C -0.873 176.091 176.870 0.157 0.000 0.988 54 L CA 0.071 55.006 54.840 0.157 0.000 0.824 54 L CB 1.888 44.040 42.059 0.156 0.000 1.263 54 L HN 0.691 nan 8.230 nan 0.000 0.410 55 E N 4.329 124.635 120.200 0.176 0.000 2.174 55 E HA 0.485 4.837 4.350 0.003 0.000 0.282 55 E C -1.162 175.527 176.600 0.149 0.000 0.992 55 E CA -0.666 55.813 56.400 0.131 0.000 0.803 55 E CB 2.075 31.836 29.700 0.102 0.000 1.090 55 E HN 0.387 nan 8.360 nan 0.000 0.396 56 V N 4.002 123.971 119.914 0.091 0.000 2.326 56 V HA 0.076 4.198 4.120 0.003 0.000 0.281 56 V C -0.352 175.709 176.094 -0.054 0.000 1.015 56 V CA -0.732 61.575 62.300 0.012 0.000 0.823 56 V CB 1.000 32.879 31.823 0.093 0.000 1.009 56 V HN 0.767 nan 8.190 nan 0.000 0.436 57 D N 4.434 124.773 120.400 -0.103 0.000 2.708 57 D HA -0.201 4.441 4.640 0.003 0.000 0.236 57 D C 1.382 177.663 176.300 -0.031 0.000 1.146 57 D CA 1.767 55.723 54.000 -0.073 0.000 0.662 57 D CB -1.057 39.697 40.800 -0.077 0.000 1.059 57 D HN 1.350 nan 8.370 nan 0.000 0.428 58 G N -1.421 107.371 108.800 -0.013 0.000 2.179 58 G HA2 -0.327 3.635 3.960 0.003 0.000 0.260 58 G HA3 -0.327 3.635 3.960 0.003 0.000 0.260 58 G C 0.293 175.198 174.900 0.010 0.000 0.977 58 G CA 0.386 45.487 45.100 0.001 0.000 0.641 58 G HN 0.482 nan 8.290 nan 0.000 0.533 59 L N 1.803 123.032 121.223 0.010 0.000 2.275 59 L HA 0.524 4.866 4.340 0.003 0.000 0.288 59 L C 0.363 177.250 176.870 0.028 0.000 1.046 59 L CA -0.633 54.215 54.840 0.013 0.000 0.805 59 L CB 1.756 43.815 42.059 0.000 0.000 1.193 59 L HN 0.049 nan 8.230 nan 0.000 0.426 60 T N 4.825 119.402 114.554 0.039 0.000 2.771 60 T HA 0.530 4.882 4.350 0.003 0.000 0.291 60 T C -0.005 174.738 174.700 0.071 0.000 0.954 60 T CA -0.298 61.840 62.100 0.064 0.000 1.045 60 T CB 0.531 69.443 68.868 0.073 0.000 0.917 60 T HN 0.270 nan 8.240 nan 0.000 0.484 61 L N 3.999 125.262 121.223 0.066 0.000 2.330 61 L HA 0.686 5.028 4.340 0.003 0.000 0.271 61 L C 0.236 177.187 176.870 0.135 0.000 1.013 61 L CA -1.158 53.710 54.840 0.046 0.000 0.816 61 L CB 1.544 43.542 42.059 -0.103 0.000 1.287 61 L HN 0.861 nan 8.230 nan 0.000 0.435 62 H N -0.370 118.686 119.070 -0.024 0.000 2.906 62 H HA 0.577 5.134 4.556 0.002 0.000 0.337 62 H C -1.420 173.872 175.328 -0.060 0.000 1.257 62 H CA -0.889 55.156 56.048 -0.006 0.000 1.192 62 H CB 1.397 31.194 29.762 0.059 0.000 1.912 62 H HN 0.381 nan 8.280 nan 0.000 0.573 63 Q N 0.453 120.146 119.800 -0.178 0.000 2.418 63 Q HA -0.154 4.188 4.340 0.003 0.000 0.290 63 Q C 1.022 176.919 176.000 -0.172 0.000 1.266 63 Q CA 0.706 56.377 55.803 -0.221 0.000 0.732 63 Q CB -1.075 27.425 28.738 -0.397 0.000 0.850 63 Q HN 1.092 nan 8.270 nan 0.000 0.314 64 S N 1.634 117.260 115.700 -0.123 0.000 2.374 64 S HA -0.168 4.304 4.470 0.003 0.000 0.227 64 S C 1.661 176.152 174.600 -0.182 0.000 1.037 64 S CA 1.641 59.750 58.200 -0.152 0.000 1.024 64 S CB -0.056 63.057 63.200 -0.144 0.000 0.861 64 S HN 0.615 nan 8.310 nan 0.000 0.456 65 L N 1.057 122.193 121.223 -0.145 0.000 2.179 65 L HA 0.144 4.486 4.340 0.003 0.000 0.208 65 L C 3.175 179.943 176.870 -0.170 0.000 1.096 65 L CA 0.818 55.584 54.840 -0.124 0.000 0.779 65 L CB -0.838 41.203 42.059 -0.029 0.000 0.922 65 L HN 0.462 nan 8.230 nan 0.000 0.443 66 A N 0.714 123.433 122.820 -0.168 0.000 1.902 66 A HA -0.157 4.165 4.320 0.003 0.000 0.217 66 A C 2.212 179.680 177.584 -0.193 0.000 1.181 66 A CA 1.421 53.354 52.037 -0.174 0.000 0.623 66 A CB -0.547 18.323 19.000 -0.217 0.000 0.818 66 A HN 0.320 nan 8.150 nan 0.000 0.443 67 I N -0.279 120.161 120.570 -0.216 0.000 2.202 67 I HA -0.255 3.917 4.170 0.003 0.000 0.242 67 I C 2.990 178.929 176.117 -0.297 0.000 1.091 67 I CA 0.986 62.174 61.300 -0.188 0.000 1.368 67 I CB -0.377 37.514 38.000 -0.182 0.000 1.058 67 I HN 0.346 nan 8.210 nan 0.000 0.410 68 A N 0.844 123.386 122.820 -0.464 0.000 1.883 68 A HA -0.282 4.040 4.320 0.003 0.000 0.217 68 A C 2.448 179.412 177.584 -1.033 0.000 1.186 68 A CA 2.088 53.657 52.037 -0.781 0.000 0.624 68 A CB -0.723 17.743 19.000 -0.891 0.000 0.822 68 A HN 0.372 nan 8.150 nan 0.000 0.444 69 R N -1.987 117.982 120.500 -0.884 0.000 2.081 69 R HA -0.195 4.147 4.340 0.003 0.000 0.235 69 R C 2.121 178.203 176.300 -0.365 0.000 1.131 69 R CA 1.893 57.612 56.100 -0.635 0.000 0.960 69 R CB -0.561 29.603 30.300 -0.227 0.000 0.856 69 R HN 0.625 nan 8.270 nan 0.000 0.436 70 Y N 1.235 121.324 120.300 -0.352 0.000 2.151 70 Y HA -0.224 4.328 4.550 0.003 0.000 0.284 70 Y C 1.710 177.453 175.900 -0.261 0.000 1.166 70 Y CA 1.848 59.803 58.100 -0.242 0.000 1.163 70 Y CB -0.284 38.064 38.460 -0.187 0.000 0.974 70 Y HN 0.069 nan 8.280 nan 0.000 0.511 71 L N -0.298 120.624 121.223 -0.501 0.000 2.217 71 L HA -0.125 4.217 4.340 0.003 0.000 0.211 71 L C 2.346 178.922 176.870 -0.490 0.000 1.107 71 L CA 1.642 56.125 54.840 -0.595 0.000 0.783 71 L CB -0.769 40.898 42.059 -0.654 0.000 0.919 71 L HN 0.405 nan 8.230 nan 0.000 0.442 72 T N -3.658 110.595 114.554 -0.501 0.000 3.081 72 T HA -0.028 4.324 4.350 0.003 0.000 0.250 72 T C 0.892 175.437 174.700 -0.258 0.000 1.100 72 T CA -0.286 61.584 62.100 -0.385 0.000 1.038 72 T CB -0.043 68.522 68.868 -0.506 0.000 0.962 72 T HN 0.063 nan 8.240 nan 0.000 0.516 73 K N 1.947 122.185 120.400 -0.270 0.000 2.484 73 K HA -0.029 4.293 4.320 0.003 0.000 0.280 73 K C -0.015 176.502 176.600 -0.137 0.000 1.013 73 K CA 0.290 56.472 56.287 -0.175 0.000 1.029 73 K CB 0.021 32.420 32.500 -0.168 0.000 0.902 73 K HN 0.184 nan 8.250 nan 0.000 0.481 74 N N 0.773 119.422 118.700 -0.087 0.000 2.800 74 N HA -0.176 4.565 4.740 0.003 0.000 0.250 74 N C -0.530 174.947 175.510 -0.055 0.000 1.078 74 N CA 1.671 54.684 53.050 -0.062 0.000 0.804 74 N CB -1.676 36.776 38.487 -0.059 0.000 1.135 74 N HN 0.855 nan 8.380 nan 0.000 0.565 75 T N -3.985 110.529 114.554 -0.066 0.000 2.950 75 T HA 0.446 4.798 4.350 0.003 0.000 0.288 75 T C 0.681 175.357 174.700 -0.039 0.000 1.035 75 T CA -0.673 61.400 62.100 -0.044 0.000 1.028 75 T CB 2.065 70.902 68.868 -0.051 0.000 1.109 75 T HN -0.162 nan 8.240 nan 0.000 0.514 76 D N 0.127 120.514 120.400 -0.021 0.000 2.347 76 D HA -0.004 4.638 4.640 0.003 0.000 0.215 76 D C 1.732 177.975 176.300 -0.095 0.000 0.976 76 D CA 0.345 54.321 54.000 -0.041 0.000 0.884 76 D CB 0.102 40.889 40.800 -0.021 0.000 0.915 76 D HN 0.284 nan 8.370 nan 0.000 0.526 77 L N 0.950 122.100 121.223 -0.121 0.000 2.275 77 L HA -0.023 4.319 4.340 0.003 0.000 0.215 77 L C 2.134 178.986 176.870 -0.029 0.000 1.119 77 L CA 0.785 55.491 54.840 -0.223 0.000 0.790 77 L CB -0.419 41.455 42.059 -0.308 0.000 0.919 77 L HN -0.100 nan 8.230 nan 0.000 0.443 78 A N -1.127 121.695 122.820 0.002 0.000 2.014 78 A HA 0.461 4.783 4.320 0.003 0.000 0.218 78 A C 1.185 178.813 177.584 0.074 0.000 1.163 78 A CA 0.813 52.914 52.037 0.107 0.000 0.652 78 A CB -0.626 18.384 19.000 0.017 0.000 0.808 78 A HN 0.564 nan 8.150 nan 0.000 0.449 79 G N -1.682 107.117 108.800 -0.003 0.000 2.627 79 G HA2 -0.072 3.890 3.960 0.003 0.000 0.680 79 G HA3 -0.072 3.890 3.960 0.003 0.000 0.680 79 G C -0.159 174.732 174.900 -0.014 0.000 1.341 79 G CA -0.116 44.975 45.100 -0.014 0.000 0.835 79 G HN 0.215 nan 8.290 nan 0.000 0.643 80 N N -0.798 117.895 118.700 -0.011 0.000 2.409 80 N HA 0.132 4.874 4.740 0.003 0.000 0.179 80 N C 1.293 176.801 175.510 -0.004 0.000 1.032 80 N CA 1.333 54.378 53.050 -0.007 0.000 0.898 80 N CB 0.258 38.744 38.487 -0.002 0.000 0.971 80 N HN 0.918 nan 8.380 nan 0.000 0.441 81 T N -2.799 111.754 114.554 -0.003 0.000 2.864 81 T HA 0.351 4.703 4.350 0.003 0.000 0.289 81 T C 0.408 175.095 174.700 -0.023 0.000 1.082 81 T CA -0.771 61.324 62.100 -0.009 0.000 1.009 81 T CB 1.787 70.654 68.868 -0.003 0.000 1.234 81 T HN -0.252 nan 8.240 nan 0.000 0.526 82 E N -0.033 120.149 120.200 -0.030 0.000 2.150 82 E HA -0.020 4.332 4.350 0.003 0.000 0.193 82 E C 1.794 178.343 176.600 -0.084 0.000 0.985 82 E CA 1.000 57.373 56.400 -0.044 0.000 0.814 82 E CB -0.336 29.342 29.700 -0.037 0.000 0.752 82 E HN 0.611 nan 8.360 nan 0.000 0.466 83 M N 0.827 120.371 119.600 -0.094 0.000 2.099 83 M HA -0.130 4.352 4.480 0.003 0.000 0.262 83 M C 1.565 177.677 176.300 -0.313 0.000 1.067 83 M CA 1.717 56.902 55.300 -0.191 0.000 1.124 83 M CB -0.042 32.494 32.600 -0.106 0.000 1.353 83 M HN 0.011 nan 8.290 nan 0.000 0.410 84 E N -0.645 119.501 120.200 -0.090 0.000 2.110 84 E HA -0.249 4.103 4.350 0.003 0.000 0.193 84 E C 2.069 178.652 176.600 -0.028 0.000 0.988 84 E CA 1.463 57.882 56.400 0.031 0.000 0.804 84 E CB -0.248 29.493 29.700 0.069 0.000 0.745 84 E HN 0.675 nan 8.360 nan 0.000 0.458 85 Q N 0.054 119.823 119.800 -0.052 0.000 2.135 85 Q HA -0.190 4.152 4.340 0.003 0.000 0.204 85 Q C 2.391 178.348 176.000 -0.070 0.000 0.981 85 Q CA 1.301 57.084 55.803 -0.033 0.000 0.856 85 Q CB -0.317 28.414 28.738 -0.012 0.000 0.902 85 Q HN 0.320 nan 8.270 nan 0.000 0.425 86 C N 0.460 119.669 119.300 -0.152 0.000 2.432 86 C HA -0.156 4.306 4.460 0.003 0.000 0.277 86 C C 2.491 177.397 174.990 -0.140 0.000 1.249 86 C CA 0.767 59.681 59.018 -0.174 0.000 1.725 86 C CB -0.901 26.692 27.740 -0.245 0.000 2.028 86 C HN 0.552 nan 8.230 nan 0.000 0.477 87 H N -0.035 119.021 119.070 -0.024 0.000 2.353 87 H HA -0.075 4.483 4.556 0.003 0.000 0.300 87 H C 2.387 177.659 175.328 -0.094 0.000 1.090 87 H CA 1.940 57.975 56.048 -0.022 0.000 1.327 87 H CB -1.006 28.793 29.762 0.061 0.000 1.383 87 H HN 0.408 nan 8.280 nan 0.000 0.508 88 V N 1.585 121.495 119.914 -0.007 0.000 2.255 88 V HA -0.241 3.881 4.120 0.003 0.000 0.247 88 V C 2.131 178.033 176.094 -0.320 0.000 1.051 88 V CA 2.144 64.323 62.300 -0.201 0.000 1.018 88 V CB -0.388 31.295 31.823 -0.235 0.000 0.641 88 V HN 0.327 nan 8.190 nan 0.000 0.445 89 D N 0.173 120.451 120.400 -0.204 0.000 2.149 89 D HA -0.144 4.498 4.640 0.003 0.000 0.198 89 D C 2.173 178.380 176.300 -0.156 0.000 0.990 89 D CA 1.687 55.583 54.000 -0.172 0.000 0.839 89 D CB -0.329 40.441 40.800 -0.049 0.000 0.948 89 D HN 0.460 nan 8.370 nan 0.000 0.460 90 A N 0.851 123.603 122.820 -0.113 0.000 1.898 90 A HA -0.123 4.199 4.320 0.003 0.000 0.216 90 A C 2.202 179.706 177.584 -0.132 0.000 1.181 90 A CA 0.733 52.713 52.037 -0.094 0.000 0.620 90 A CB -0.416 18.551 19.000 -0.055 0.000 0.819 90 A HN 0.107 nan 8.150 nan 0.000 0.442 91 I N 0.013 120.475 120.570 -0.179 0.000 2.226 91 I HA -0.174 3.998 4.170 0.003 0.000 0.245 91 I C 2.538 178.591 176.117 -0.106 0.000 1.100 91 I CA 1.152 62.338 61.300 -0.189 0.000 1.374 91 I CB -1.282 36.593 38.000 -0.208 0.000 1.057 91 I HN 0.129 nan 8.210 nan 0.000 0.413 92 V N 1.215 121.008 119.914 -0.202 0.000 2.287 92 V HA -0.292 3.830 4.120 0.003 0.000 0.248 92 V C 2.214 178.290 176.094 -0.030 0.000 1.053 92 V CA 2.017 64.202 62.300 -0.192 0.000 1.027 92 V CB -0.687 30.743 31.823 -0.656 0.000 0.646 92 V HN 0.328 nan 8.190 nan 0.000 0.447 93 D N -0.260 120.103 120.400 -0.061 0.000 2.144 93 D HA -0.134 4.508 4.640 0.003 0.000 0.199 93 D C 2.293 178.629 176.300 0.059 0.000 0.984 93 D CA 1.801 55.804 54.000 0.006 0.000 0.834 93 D CB -0.435 40.356 40.800 -0.015 0.000 0.955 93 D HN 0.405 nan 8.370 nan 0.000 0.465 94 T N 0.948 115.521 114.554 0.031 0.000 2.746 94 T HA -0.072 4.280 4.350 0.003 0.000 0.267 94 T C 2.218 177.003 174.700 0.142 0.000 1.039 94 T CA 0.592 62.721 62.100 0.049 0.000 1.142 94 T CB -0.240 68.608 68.868 -0.033 0.000 0.866 94 T HN 0.119 nan 8.240 nan 0.000 0.444 95 L N 0.633 121.964 121.223 0.180 0.000 2.056 95 L HA -0.093 4.249 4.340 0.003 0.000 0.207 95 L C 2.541 179.595 176.870 0.307 0.000 1.078 95 L CA 1.386 56.386 54.840 0.267 0.000 0.749 95 L CB -0.491 41.741 42.059 0.288 0.000 0.901 95 L HN 0.202 nan 8.230 nan 0.000 0.433 96 D N -0.142 120.464 120.400 0.344 0.000 2.117 96 D HA -0.203 4.439 4.640 0.003 0.000 0.197 96 D C 1.739 178.175 176.300 0.227 0.000 0.987 96 D CA 1.151 55.344 54.000 0.321 0.000 0.829 96 D CB 0.097 41.058 40.800 0.268 0.000 0.961 96 D HN 0.185 nan 8.370 nan 0.000 0.460 97 D N -0.615 119.901 120.400 0.192 0.000 2.104 97 D HA -0.190 4.452 4.640 0.003 0.000 0.194 97 D C 1.753 178.178 176.300 0.209 0.000 0.994 97 D CA 0.684 54.783 54.000 0.165 0.000 0.830 97 D CB -0.526 40.356 40.800 0.137 0.000 0.959 97 D HN 0.267 nan 8.370 nan 0.000 0.452 98 F N 1.022 121.043 119.950 0.120 0.000 2.146 98 F HA -0.147 4.381 4.527 0.002 0.000 0.298 98 F C 2.160 178.110 175.800 0.250 0.000 1.096 98 F CA 1.056 59.140 58.000 0.139 0.000 1.275 98 F CB -0.178 38.908 39.000 0.143 0.000 1.008 98 F HN -0.179 nan 8.300 nan 0.000 0.480 99 M N 0.241 119.931 119.600 0.150 0.000 2.213 99 M HA -0.146 4.336 4.480 0.003 0.000 0.263 99 M C 2.493 178.980 176.300 0.313 0.000 1.062 99 M CA 1.663 57.077 55.300 0.189 0.000 1.105 99 M CB -1.992 30.724 32.600 0.193 0.000 1.385 99 M HN 0.394 nan 8.290 nan 0.000 0.417 100 S N -0.858 114.965 115.700 0.204 0.000 2.474 100 S HA -0.093 4.378 4.470 0.003 0.000 0.235 100 S C 2.049 176.666 174.600 0.029 0.000 0.997 100 S CA 0.824 59.133 58.200 0.181 0.000 0.949 100 S CB -0.943 62.340 63.200 0.139 0.000 0.766 100 S HN 0.516 nan 8.310 nan 0.000 0.517 101 C N 0.623 119.844 119.300 -0.132 0.000 2.448 101 C HA 0.322 4.784 4.460 0.003 0.000 0.280 101 C C 0.790 175.421 174.990 -0.599 0.000 1.398 101 C CA -0.545 58.260 59.018 -0.355 0.000 1.774 101 C CB -1.694 25.742 27.740 -0.506 0.000 1.888 101 C HN 0.562 nan 8.230 nan 0.000 0.519 102 F N 2.710 122.226 119.950 -0.722 0.000 2.456 102 F HA 0.237 4.767 4.527 0.005 0.000 0.358 102 F C -1.525 173.697 175.800 -0.964 0.000 1.095 102 F CA -2.030 55.239 58.000 -1.218 0.000 1.216 102 F CB 0.198 37.924 39.000 -2.123 0.000 1.125 102 F HN 0.030 nan 8.300 nan 0.000 0.549 103 P HA 0.004 nan 4.420 nan 0.000 0.237 103 P C 0.122 177.437 177.300 0.024 0.000 1.788 103 P CA -0.029 62.989 63.100 -0.135 0.000 1.061 103 P CB -0.387 31.285 31.700 -0.046 0.000 1.967 104 W N 2.097 123.513 121.300 0.192 0.000 2.350 104 W HA -0.094 4.568 4.660 0.003 0.000 0.289 104 W C 2.085 178.665 176.519 0.101 0.000 1.215 104 W CA 0.910 58.364 57.345 0.181 0.000 1.236 104 W CB -0.813 28.721 29.460 0.124 0.000 1.130 104 W HN 0.249 nan 8.180 nan 0.000 0.541 105 A N -0.161 122.823 122.820 0.273 0.000 2.345 105 A HA 0.125 4.447 4.320 0.003 0.000 0.225 105 A C 0.392 178.036 177.584 0.100 0.000 1.243 105 A CA -0.167 51.967 52.037 0.162 0.000 0.875 105 A CB -0.469 18.618 19.000 0.144 0.000 0.929 105 A HN 0.034 nan 8.150 nan 0.000 0.502 106 E N 1.062 121.315 120.200 0.089 0.000 2.480 106 E HA 0.051 4.402 4.350 0.003 0.000 0.258 106 E C 0.705 177.324 176.600 0.032 0.000 0.984 106 E CA 0.648 57.077 56.400 0.049 0.000 0.930 106 E CB 0.426 30.148 29.700 0.037 0.000 0.936 106 E HN 0.367 nan 8.360 nan 0.000 0.466 107 K N 3.052 123.467 120.400 0.025 0.000 2.314 107 K HA 0.066 4.387 4.320 0.003 0.000 0.198 107 K C -0.071 176.533 176.600 0.006 0.000 1.045 107 K CA 0.313 56.609 56.287 0.016 0.000 0.988 107 K CB 0.306 32.817 32.500 0.019 0.000 0.783 107 K HN 0.239 nan 8.250 nan 0.000 0.484 108 K N 2.249 122.652 120.400 0.005 0.000 2.273 108 K HA 0.082 4.404 4.320 0.003 0.000 0.287 108 K C 0.606 177.200 176.600 -0.010 0.000 1.089 108 K CA 0.257 56.544 56.287 -0.001 0.000 0.909 108 K CB 1.052 33.553 32.500 0.001 0.000 1.123 108 K HN 0.159 nan 8.250 nan 0.000 0.473 109 Q N 1.136 120.927 119.800 -0.015 0.000 2.135 109 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 109 Q C 1.090 177.073 176.000 -0.029 0.000 0.981 109 Q CA 1.981 57.766 55.803 -0.029 0.000 0.856 109 Q CB 0.129 28.852 28.738 -0.025 0.000 0.902 109 Q HN 0.604 nan 8.270 nan 0.000 0.425 110 D N 0.071 120.463 120.400 -0.014 0.000 2.123 110 D HA -0.115 4.527 4.640 0.003 0.000 0.200 110 D C 1.919 178.217 176.300 -0.003 0.000 0.976 110 D CA 0.880 54.876 54.000 -0.007 0.000 0.831 110 D CB -0.630 40.169 40.800 -0.002 0.000 0.974 110 D HN 0.089 nan 8.370 nan 0.000 0.469 111 V N 0.909 120.822 119.914 -0.002 0.000 2.295 111 V HA -0.245 3.877 4.120 0.003 0.000 0.246 111 V C 2.740 178.840 176.094 0.011 0.000 1.049 111 V CA 1.983 64.284 62.300 0.003 0.000 1.024 111 V CB -0.722 31.101 31.823 0.001 0.000 0.648 111 V HN 0.211 nan 8.190 nan 0.000 0.447 112 K N -0.020 120.379 120.400 -0.001 0.000 2.032 112 K HA -0.270 4.052 4.320 0.003 0.000 0.209 112 K C 2.281 178.880 176.600 -0.002 0.000 1.048 112 K CA 2.095 58.381 56.287 -0.003 0.000 0.927 112 K CB -0.171 32.271 32.500 -0.095 0.000 0.712 112 K HN 0.588 nan 8.250 nan 0.000 0.441 113 E N 0.186 120.359 120.200 -0.044 0.000 2.051 113 E HA -0.264 4.088 4.350 0.003 0.000 0.192 113 E C 2.211 178.851 176.600 0.067 0.000 0.991 113 E CA 1.165 57.559 56.400 -0.011 0.000 0.799 113 E CB -0.010 29.684 29.700 -0.011 0.000 0.748 113 E HN 0.273 nan 8.360 nan 0.000 0.449 114 Q N 0.390 120.218 119.800 0.047 0.000 2.061 114 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 114 Q C 2.154 178.185 176.000 0.052 0.000 0.984 114 Q CA 1.837 57.669 55.803 0.048 0.000 0.846 114 Q CB -0.175 28.579 28.738 0.026 0.000 0.902 114 Q HN 0.419 nan 8.270 nan 0.000 0.421 115 M N -0.836 118.792 119.600 0.047 0.000 2.132 115 M HA -0.137 4.345 4.480 0.003 0.000 0.263 115 M C 2.036 178.301 176.300 -0.059 0.000 1.065 115 M CA 1.232 56.517 55.300 -0.024 0.000 1.122 115 M CB -0.394 32.171 32.600 -0.058 0.000 1.365 115 M HN 0.067 nan 8.290 nan 0.000 0.411 116 F N 1.233 121.087 119.950 -0.160 0.000 2.126 116 F HA -0.227 4.302 4.527 0.003 0.000 0.299 116 F C 2.076 177.866 175.800 -0.016 0.000 1.096 116 F CA 1.751 59.689 58.000 -0.103 0.000 1.255 116 F CB -0.898 38.037 39.000 -0.108 0.000 0.997 116 F HN 0.263 nan 8.300 nan 0.000 0.479 117 N N -0.595 118.213 118.700 0.179 0.000 2.188 117 N HA -0.205 4.537 4.740 0.003 0.000 0.184 117 N C 1.888 177.437 175.510 0.066 0.000 1.018 117 N CA 0.999 54.119 53.050 0.117 0.000 0.858 117 N CB -0.219 38.326 38.487 0.095 0.000 0.989 117 N HN 0.377 nan 8.380 nan 0.000 0.426 118 E N 1.357 121.597 120.200 0.066 0.000 2.047 118 E HA -0.149 4.203 4.350 0.003 0.000 0.191 118 E C 1.955 178.617 176.600 0.102 0.000 0.987 118 E CA 0.765 57.246 56.400 0.137 0.000 0.799 118 E CB 0.030 29.778 29.700 0.080 0.000 0.752 118 E HN 0.299 nan 8.360 nan 0.000 0.449 119 L N 0.513 121.685 121.223 -0.085 0.000 2.083 119 L HA -0.178 4.164 4.340 0.003 0.000 0.209 119 L C 2.498 179.411 176.870 0.071 0.000 1.083 119 L CA 0.813 55.557 54.840 -0.160 0.000 0.752 119 L CB -0.220 41.350 42.059 -0.815 0.000 0.899 119 L HN 0.245 nan 8.230 nan 0.000 0.433 120 L N -1.394 119.888 121.223 0.098 0.000 2.313 120 L HA -0.075 4.267 4.340 0.003 0.000 0.214 120 L C 2.318 179.209 176.870 0.035 0.000 1.119 120 L CA 0.747 55.692 54.840 0.176 0.000 0.809 120 L CB -0.434 41.760 42.059 0.225 0.000 0.933 120 L HN 0.190 nan 8.230 nan 0.000 0.449 121 T N -1.829 112.669 114.554 -0.092 0.000 2.976 121 T HA -0.022 4.330 4.350 0.003 0.000 0.257 121 T C 1.322 175.702 174.700 -0.533 0.000 1.051 121 T CA 1.083 62.973 62.100 -0.350 0.000 1.141 121 T CB 0.017 68.558 68.868 -0.546 0.000 0.881 121 T HN 0.206 nan 8.240 nan 0.000 0.461 122 Y N 1.127 121.357 120.300 -0.117 0.000 2.439 122 Y HA 0.244 4.797 4.550 0.005 0.000 0.281 122 Y C 2.388 178.014 175.900 -0.456 0.000 1.145 122 Y CA 0.043 57.977 58.100 -0.278 0.000 1.252 122 Y CB -0.247 38.109 38.460 -0.175 0.000 1.271 122 Y HN 0.034 nan 8.280 nan 0.000 0.516 123 N N 0.772 119.453 118.700 -0.033 0.000 2.106 123 N HA -0.135 4.607 4.740 0.003 0.000 0.188 123 N C 1.855 177.229 175.510 -0.227 0.000 1.029 123 N CA 1.438 54.459 53.050 -0.049 0.000 0.848 123 N CB -0.587 38.031 38.487 0.218 0.000 1.007 123 N HN 0.356 nan 8.380 nan 0.000 0.423 124 A N 1.355 124.128 122.820 -0.077 0.000 1.865 124 A HA -0.057 4.264 4.320 0.003 0.000 0.217 124 A C -0.150 177.356 177.584 -0.130 0.000 1.191 124 A CA 1.427 53.371 52.037 -0.154 0.000 0.623 124 A CB -1.579 17.581 19.000 0.267 0.000 0.826 124 A HN 0.208 nan 8.150 nan 0.000 0.444 125 P HA -0.133 nan 4.420 nan 0.000 0.218 125 P C 0.882 178.225 177.300 0.072 0.000 1.148 125 P CA 1.477 64.593 63.100 0.028 0.000 0.822 125 P CB -0.257 31.452 31.700 0.015 0.000 0.784 126 H N -1.416 117.622 119.070 -0.053 0.000 2.326 126 H HA -0.099 4.458 4.556 0.002 0.000 0.301 126 H C 1.920 177.167 175.328 -0.134 0.000 1.081 126 H CA 0.594 56.602 56.048 -0.066 0.000 1.334 126 H CB -0.561 29.174 29.762 -0.047 0.000 1.385 126 H HN 0.011 nan 8.280 nan 0.000 0.504 127 L N 0.523 121.674 121.223 -0.120 0.000 2.046 127 L HA -0.191 4.151 4.340 0.003 0.000 0.208 127 L C 2.004 178.758 176.870 -0.194 0.000 1.077 127 L CA 1.404 56.112 54.840 -0.220 0.000 0.747 127 L CB -0.359 41.418 42.059 -0.471 0.000 0.896 127 L HN 0.232 nan 8.230 nan 0.000 0.432 128 M N -0.941 118.540 119.600 -0.198 0.000 2.117 128 M HA -0.214 4.268 4.480 0.003 0.000 0.262 128 M C 2.255 178.300 176.300 -0.425 0.000 1.065 128 M CA 1.619 56.715 55.300 -0.340 0.000 1.114 128 M CB -1.336 31.026 32.600 -0.397 0.000 1.361 128 M HN 0.434 nan 8.290 nan 0.000 0.408 129 Q N -0.028 119.660 119.800 -0.186 0.000 2.124 129 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 129 Q C 1.653 177.610 176.000 -0.072 0.000 0.977 129 Q CA 1.264 57.040 55.803 -0.045 0.000 0.850 129 Q CB -0.136 28.645 28.738 0.071 0.000 0.901 129 Q HN 0.485 nan 8.270 nan 0.000 0.429 130 D N 0.401 120.749 120.400 -0.087 0.000 2.097 130 D HA -0.126 4.515 4.640 0.003 0.000 0.195 130 D C 1.810 178.057 176.300 -0.088 0.000 0.989 130 D CA 0.798 54.753 54.000 -0.075 0.000 0.827 130 D CB -0.062 40.687 40.800 -0.085 0.000 0.966 130 D HN 0.073 nan 8.370 nan 0.000 0.456 131 L N 1.159 122.279 121.223 -0.172 0.000 2.017 131 L HA -0.133 4.209 4.340 0.003 0.000 0.208 131 L C 2.006 178.757 176.870 -0.198 0.000 1.073 131 L CA 1.548 56.250 54.840 -0.230 0.000 0.745 131 L CB -0.981 40.829 42.059 -0.414 0.000 0.894 131 L HN 0.007 nan 8.230 nan 0.000 0.432 132 D N -0.895 119.369 120.400 -0.227 0.000 2.104 132 D HA -0.183 4.459 4.640 0.003 0.000 0.194 132 D C 2.061 178.320 176.300 -0.068 0.000 0.994 132 D CA 1.941 55.853 54.000 -0.147 0.000 0.830 132 D CB 0.182 40.939 40.800 -0.073 0.000 0.959 132 D HN 0.458 nan 8.370 nan 0.000 0.452 133 T N -2.201 112.330 114.554 -0.039 0.000 2.951 133 T HA -0.179 4.173 4.350 0.003 0.000 0.268 133 T C 2.121 176.806 174.700 -0.024 0.000 1.073 133 T CA 0.903 62.989 62.100 -0.024 0.000 1.134 133 T CB -0.847 68.014 68.868 -0.012 0.000 0.884 133 T HN 0.195 nan 8.240 nan 0.000 0.479 134 Y N 1.563 121.790 120.300 -0.121 0.000 2.200 134 Y HA 0.083 4.635 4.550 0.004 0.000 0.290 134 Y C 2.155 177.979 175.900 -0.127 0.000 1.137 134 Y CA 1.096 59.121 58.100 -0.125 0.000 1.163 134 Y CB -0.477 37.900 38.460 -0.139 0.000 0.988 134 Y HN 0.230 nan 8.280 nan 0.000 0.518 135 L N 0.146 121.327 121.223 -0.069 0.000 2.093 135 L HA 0.141 4.483 4.340 0.003 0.000 0.208 135 L C 1.675 178.450 176.870 -0.158 0.000 1.085 135 L CA 1.585 56.346 54.840 -0.132 0.000 0.755 135 L CB -1.164 40.826 42.059 -0.114 0.000 0.904 135 L HN 0.512 nan 8.230 nan 0.000 0.435 136 G N -0.880 107.844 108.800 -0.127 0.000 2.582 136 G HA2 -0.356 3.606 3.960 0.003 0.000 0.288 136 G HA3 -0.356 3.606 3.960 0.003 0.000 0.288 136 G C 0.751 175.597 174.900 -0.090 0.000 1.247 136 G CA 0.040 45.077 45.100 -0.105 0.000 0.972 136 G HN 0.899 nan 8.290 nan 0.000 0.557 137 G N 0.107 108.856 108.800 -0.084 0.000 3.314 137 G HA2 0.429 4.391 3.960 0.003 0.000 0.238 137 G HA3 0.429 4.391 3.960 0.003 0.000 0.238 137 G C 0.835 175.681 174.900 -0.091 0.000 1.184 137 G CA 0.612 45.666 45.100 -0.076 0.000 0.806 137 G HN 0.678 nan 8.290 nan 0.000 0.536 138 R N -0.306 120.132 120.500 -0.105 0.000 2.649 138 R HA 0.233 4.575 4.340 0.003 0.000 0.270 138 R C 1.063 177.276 176.300 -0.145 0.000 1.105 138 R CA -0.284 55.753 56.100 -0.104 0.000 1.193 138 R CB 0.993 31.235 30.300 -0.097 0.000 1.120 138 R HN 0.228 nan 8.270 nan 0.000 0.561 139 E N 0.489 120.584 120.200 -0.175 0.000 2.076 139 E HA -0.077 4.275 4.350 0.003 0.000 0.190 139 E C -0.417 175.820 176.600 -0.606 0.000 0.979 139 E CA 0.952 57.093 56.400 -0.430 0.000 0.807 139 E CB 0.296 29.717 29.700 -0.466 0.000 0.761 139 E HN 0.359 nan 8.360 nan 0.000 0.454 140 W N -1.120 120.179 121.300 -0.002 0.000 2.975 140 W HA 0.353 5.014 4.660 0.003 0.000 0.342 140 W C 0.724 177.232 176.519 -0.018 0.000 1.168 140 W CA -0.856 56.494 57.345 0.008 0.000 1.141 140 W CB 0.519 29.988 29.460 0.014 0.000 1.445 140 W HN -0.178 nan 8.180 nan 0.000 0.560 141 L N 1.021 122.405 121.223 0.268 0.000 2.042 141 L HA -0.077 4.265 4.340 0.003 0.000 0.210 141 L C 0.260 177.226 176.870 0.160 0.000 1.076 141 L CA 1.471 56.414 54.840 0.172 0.000 0.749 141 L CB -0.379 41.770 42.059 0.151 0.000 0.893 141 L HN 0.262 nan 8.230 nan 0.000 0.432 142 I N -1.126 119.531 120.570 0.145 0.000 2.466 142 I HA 0.529 4.700 4.170 0.003 0.000 0.289 142 I C 0.621 176.789 176.117 0.085 0.000 1.026 142 I CA -0.114 61.245 61.300 0.099 0.000 1.078 142 I CB 1.411 39.470 38.000 0.099 0.000 1.249 142 I HN 0.171 nan 8.210 nan 0.000 0.429 143 G N 5.127 113.965 108.800 0.063 0.000 2.601 143 G HA2 -0.284 3.678 3.960 0.003 0.000 0.252 143 G HA3 -0.284 3.678 3.960 0.003 0.000 0.252 143 G C 0.285 175.256 174.900 0.117 0.000 1.294 143 G CA 0.401 45.540 45.100 0.064 0.000 0.912 143 G HN 0.934 nan 8.290 nan 0.000 0.574 144 N N -0.269 118.501 118.700 0.116 0.000 2.204 144 N HA 0.319 5.061 4.740 0.003 0.000 0.219 144 N C 0.475 176.143 175.510 0.263 0.000 1.151 144 N CA 0.527 53.700 53.050 0.205 0.000 0.867 144 N CB 0.656 39.220 38.487 0.129 0.000 1.043 144 N HN 1.051 nan 8.380 nan 0.000 0.516 145 S N -0.719 114.997 115.700 0.027 0.000 2.627 145 S HA 0.351 4.823 4.470 0.003 0.000 0.283 145 S C -0.378 173.684 174.600 -0.897 0.000 1.127 145 S CA -0.787 57.206 58.200 -0.347 0.000 0.863 145 S CB 2.205 65.298 63.200 -0.179 0.000 1.121 145 S HN -0.052 nan 8.310 nan 0.000 0.479 146 V N 2.500 121.504 119.914 -1.518 0.000 2.788 146 V HA 0.481 4.602 4.120 0.003 0.000 0.307 146 V C 0.339 175.983 176.094 -0.750 0.000 1.069 146 V CA 1.271 62.712 62.300 -1.433 0.000 1.173 146 V CB 0.598 31.553 31.823 -1.447 0.000 0.925 146 V HN 1.328 nan 8.190 nan 0.000 0.492 147 T N 4.216 118.421 114.554 -0.580 0.000 2.887 147 T HA 0.382 4.734 4.350 0.003 0.000 0.292 147 T C 0.644 175.013 174.700 -0.552 0.000 1.087 147 T CA -0.195 61.633 62.100 -0.452 0.000 1.009 147 T CB 1.370 70.082 68.868 -0.259 0.000 1.203 147 T HN 0.906 nan 8.240 nan 0.000 0.518 148 W N 0.397 121.336 121.300 -0.602 0.000 2.721 148 W HA 0.213 4.874 4.660 0.002 0.000 0.245 148 W C 1.316 177.751 176.519 -0.140 0.000 1.276 148 W CA 0.431 57.463 57.345 -0.522 0.000 1.342 148 W CB -1.620 27.633 29.460 -0.346 0.000 1.135 148 W HN 0.806 nan 8.180 nan 0.000 0.654 149 A N 1.711 124.267 122.820 -0.440 0.000 1.929 149 A HA -0.186 4.136 4.320 0.003 0.000 0.216 149 A C 1.859 179.496 177.584 0.090 0.000 1.176 149 A CA 1.769 53.642 52.037 -0.273 0.000 0.628 149 A CB -0.774 18.054 19.000 -0.287 0.000 0.816 149 A HN 0.159 nan 8.150 nan 0.000 0.444 150 D N -0.601 119.875 120.400 0.127 0.000 2.144 150 D HA -0.120 4.522 4.640 0.003 0.000 0.199 150 D C 1.602 178.239 176.300 0.562 0.000 0.984 150 D CA 0.998 55.229 54.000 0.385 0.000 0.834 150 D CB -0.333 40.720 40.800 0.422 0.000 0.955 150 D HN 0.381 nan 8.370 nan 0.000 0.465 151 F N 0.591 120.692 119.950 0.252 0.000 2.102 151 F HA -0.179 4.350 4.527 0.003 0.000 0.298 151 F C 2.403 178.320 175.800 0.195 0.000 1.105 151 F CA 0.355 58.526 58.000 0.284 0.000 1.239 151 F CB -1.325 37.855 39.000 0.299 0.000 0.991 151 F HN -0.009 nan 8.300 nan 0.000 0.474 152 Y N -0.257 120.203 120.300 0.266 0.000 2.224 152 Y HA -0.263 4.289 4.550 0.002 0.000 0.289 152 Y C 2.532 178.508 175.900 0.128 0.000 1.146 152 Y CA 1.406 59.574 58.100 0.113 0.000 1.182 152 Y CB -0.829 37.662 38.460 0.053 0.000 0.983 152 Y HN 0.285 nan 8.280 nan 0.000 0.524 153 W N 1.136 122.505 121.300 0.115 0.000 2.335 153 W HA -0.238 4.423 4.660 0.002 0.000 0.311 153 W C 2.011 178.552 176.519 0.037 0.000 1.213 153 W CA 2.062 59.435 57.345 0.046 0.000 1.274 153 W CB -0.401 29.114 29.460 0.092 0.000 1.148 153 W HN 0.137 nan 8.180 nan 0.000 0.498 154 E N 1.178 121.239 120.200 -0.232 0.000 2.051 154 E HA -0.234 4.117 4.350 0.003 0.000 0.192 154 E C 2.173 178.581 176.600 -0.320 0.000 0.991 154 E CA 1.945 58.145 56.400 -0.333 0.000 0.799 154 E CB -0.717 29.035 29.700 0.086 0.000 0.748 154 E HN 0.447 nan 8.360 nan 0.000 0.449 155 I N 0.338 120.751 120.570 -0.263 0.000 2.179 155 I HA -0.363 3.809 4.170 0.003 0.000 0.242 155 I C 2.795 178.697 176.117 -0.358 0.000 1.088 155 I CA 1.113 62.218 61.300 -0.326 0.000 1.357 155 I CB -0.351 37.407 38.000 -0.404 0.000 1.051 155 I HN 0.209 nan 8.210 nan 0.000 0.409 156 C N 0.447 119.471 119.300 -0.460 0.000 2.432 156 C HA -0.150 4.312 4.460 0.003 0.000 0.277 156 C C 3.332 178.129 174.990 -0.322 0.000 1.249 156 C CA 1.371 60.158 59.018 -0.384 0.000 1.725 156 C CB -1.171 26.359 27.740 -0.351 0.000 2.028 156 C HN 0.659 nan 8.230 nan 0.000 0.477 157 S N 0.424 115.789 115.700 -0.558 0.000 2.382 157 S HA -0.198 4.274 4.470 0.003 0.000 0.228 157 S C 1.554 175.972 174.600 -0.304 0.000 1.027 157 S CA 2.199 60.051 58.200 -0.579 0.000 0.991 157 S CB -1.099 61.336 63.200 -1.274 0.000 0.823 157 S HN 0.622 nan 8.310 nan 0.000 0.469 158 T N 2.053 116.442 114.554 -0.275 0.000 2.720 158 T HA -0.096 4.256 4.350 0.003 0.000 0.268 158 T C 1.957 176.603 174.700 -0.089 0.000 1.037 158 T CA 2.039 64.050 62.100 -0.148 0.000 1.144 158 T CB -0.938 67.864 68.868 -0.110 0.000 0.864 158 T HN 0.591 nan 8.240 nan 0.000 0.444 159 T N 2.024 116.529 114.554 -0.082 0.000 2.812 159 T HA 0.117 4.469 4.350 0.003 0.000 0.264 159 T C 1.984 176.780 174.700 0.160 0.000 1.042 159 T CA 0.704 62.820 62.100 0.027 0.000 1.140 159 T CB -0.353 68.509 68.868 -0.010 0.000 0.870 159 T HN 0.245 nan 8.240 nan 0.000 0.445 160 L N 0.569 121.836 121.223 0.073 0.000 2.083 160 L HA -0.046 4.296 4.340 0.003 0.000 0.209 160 L C 2.369 179.340 176.870 0.168 0.000 1.083 160 L CA 1.067 55.985 54.840 0.130 0.000 0.752 160 L CB -0.594 41.520 42.059 0.092 0.000 0.899 160 L HN 0.258 nan 8.230 nan 0.000 0.433 161 L N -1.097 120.163 121.223 0.062 0.000 2.201 161 L HA -0.171 4.171 4.340 0.003 0.000 0.212 161 L C 2.472 179.341 176.870 -0.002 0.000 1.105 161 L CA 0.504 55.366 54.840 0.037 0.000 0.775 161 L CB -0.443 41.611 42.059 -0.008 0.000 0.913 161 L HN 0.058 nan 8.230 nan 0.000 0.440 162 V N -0.542 119.331 119.914 -0.068 0.000 2.392 162 V HA -0.293 3.828 4.120 0.003 0.000 0.249 162 V C 1.992 177.859 176.094 -0.379 0.000 1.059 162 V CA 2.022 64.149 62.300 -0.288 0.000 1.051 162 V CB -0.557 30.970 31.823 -0.492 0.000 0.658 162 V HN 0.316 nan 8.190 nan 0.000 0.455 163 F N -0.574 119.426 119.950 0.084 0.000 2.530 163 F HA 0.263 4.793 4.527 0.005 0.000 0.292 163 F C 1.388 177.254 175.800 0.109 0.000 1.109 163 F CA 0.476 58.549 58.000 0.123 0.000 1.450 163 F CB 0.341 39.488 39.000 0.245 0.000 1.114 163 F HN -0.043 nan 8.300 nan 0.000 0.560 164 K N 0.676 121.219 120.400 0.238 0.000 2.895 164 K HA 0.250 4.572 4.320 0.003 0.000 0.191 164 K C -2.473 174.192 176.600 0.108 0.000 1.117 164 K CA -1.523 54.864 56.287 0.166 0.000 0.988 164 K CB 1.045 33.657 32.500 0.186 0.000 1.181 164 K HN -0.189 nan 8.250 nan 0.000 0.598 165 P HA -0.186 nan 4.420 nan 0.000 0.218 165 P C 0.354 177.686 177.300 0.053 0.000 1.146 165 P CA 1.240 64.365 63.100 0.042 0.000 0.813 165 P CB 0.162 31.873 31.700 0.019 0.000 0.778 166 D N -1.497 118.939 120.400 0.061 0.000 2.340 166 D HA -0.025 4.617 4.640 0.003 0.000 0.217 166 D C 1.660 178.011 176.300 0.084 0.000 1.081 166 D CA -0.129 53.907 54.000 0.060 0.000 0.842 166 D CB -1.062 39.763 40.800 0.042 0.000 0.934 166 D HN 0.140 nan 8.370 nan 0.000 0.511 167 L N -0.188 121.101 121.223 0.110 0.000 2.079 167 L HA -0.086 4.256 4.340 0.003 0.000 0.210 167 L C 1.598 178.591 176.870 0.206 0.000 1.081 167 L CA 1.164 56.093 54.840 0.149 0.000 0.752 167 L CB 0.042 42.199 42.059 0.164 0.000 0.896 167 L HN 0.135 nan 8.230 nan 0.000 0.433 168 L N -1.163 120.175 121.223 0.192 0.000 2.700 168 L HA 0.031 4.373 4.340 0.003 0.000 0.234 168 L C 1.194 178.160 176.870 0.160 0.000 1.156 168 L CA -0.389 54.601 54.840 0.251 0.000 0.946 168 L CB -0.127 42.084 42.059 0.253 0.000 1.216 168 L HN 0.072 nan 8.230 nan 0.000 0.493 169 D N 1.310 121.766 120.400 0.093 0.000 2.265 169 D HA -0.144 4.498 4.640 0.003 0.000 0.208 169 D C 1.523 177.813 176.300 -0.018 0.000 0.977 169 D CA 1.050 55.072 54.000 0.037 0.000 0.871 169 D CB 0.039 40.854 40.800 0.025 0.000 0.925 169 D HN 0.460 nan 8.370 nan 0.000 0.485 170 N N -0.474 118.169 118.700 -0.096 0.000 2.214 170 N HA -0.081 4.661 4.740 0.003 0.000 0.214 170 N C -0.348 174.889 175.510 -0.456 0.000 1.132 170 N CA -0.002 52.893 53.050 -0.257 0.000 0.856 170 N CB 0.018 38.323 38.487 -0.303 0.000 1.020 170 N HN 0.170 nan 8.380 nan 0.000 0.509 171 H N 1.125 120.221 119.070 0.043 0.000 2.336 171 H HA 0.266 4.824 4.556 0.003 0.000 0.230 171 H C -1.687 173.670 175.328 0.048 0.000 1.426 171 H CA -1.137 54.935 56.048 0.040 0.000 1.359 171 H CB 1.568 31.363 29.762 0.055 0.000 1.555 171 H HN 0.147 nan 8.280 nan 0.000 0.512 172 P HA -0.148 nan 4.420 nan 0.000 0.218 172 P C 1.442 178.787 177.300 0.075 0.000 1.148 172 P CA 0.900 64.044 63.100 0.073 0.000 0.822 172 P CB 0.454 32.173 31.700 0.032 0.000 0.784 173 R N -0.454 120.084 120.500 0.064 0.000 2.120 173 R HA 0.006 4.347 4.340 0.003 0.000 0.234 173 R C 2.562 178.884 176.300 0.038 0.000 1.123 173 R CA 0.966 57.083 56.100 0.027 0.000 0.975 173 R CB -0.724 29.574 30.300 -0.004 0.000 0.866 173 R HN 0.279 nan 8.270 nan 0.000 0.446 174 L N 0.026 121.301 121.223 0.086 0.000 2.179 174 L HA -0.081 4.261 4.340 0.003 0.000 0.208 174 L C 2.270 179.345 176.870 0.341 0.000 1.096 174 L CA 0.538 55.462 54.840 0.138 0.000 0.779 174 L CB -0.224 41.898 42.059 0.104 0.000 0.922 174 L HN -0.005 nan 8.230 nan 0.000 0.443 175 V N -0.529 119.532 119.914 0.246 0.000 2.358 175 V HA -0.262 3.859 4.120 0.003 0.000 0.246 175 V C 2.543 178.734 176.094 0.163 0.000 1.047 175 V CA 2.296 64.717 62.300 0.203 0.000 1.035 175 V CB -0.751 31.154 31.823 0.135 0.000 0.658 175 V HN 0.443 nan 8.190 nan 0.000 0.452 176 T N 0.529 115.150 114.554 0.111 0.000 2.788 176 T HA -0.172 4.180 4.350 0.003 0.000 0.268 176 T C 1.884 176.625 174.700 0.069 0.000 1.044 176 T CA 1.670 63.805 62.100 0.059 0.000 1.139 176 T CB -0.323 68.549 68.868 0.006 0.000 0.867 176 T HN 0.273 nan 8.240 nan 0.000 0.454 177 L N 1.357 122.653 121.223 0.122 0.000 2.046 177 L HA 0.007 4.349 4.340 0.003 0.000 0.208 177 L C 2.413 179.482 176.870 0.332 0.000 1.077 177 L CA 1.671 56.622 54.840 0.185 0.000 0.747 177 L CB -0.548 41.627 42.059 0.194 0.000 0.896 177 L HN 0.079 nan 8.230 nan 0.000 0.432 178 R N -0.362 120.370 120.500 0.386 0.000 2.083 178 R HA -0.184 4.158 4.340 0.003 0.000 0.237 178 R C 2.257 178.668 176.300 0.186 0.000 1.137 178 R CA 1.966 58.221 56.100 0.258 0.000 0.951 178 R CB -0.360 30.032 30.300 0.152 0.000 0.851 178 R HN 0.391 nan 8.270 nan 0.000 0.434 179 K N 0.668 121.154 120.400 0.144 0.000 2.057 179 K HA -0.147 4.175 4.320 0.003 0.000 0.207 179 K C 2.048 178.722 176.600 0.124 0.000 1.049 179 K CA 1.348 57.698 56.287 0.106 0.000 0.931 179 K CB -0.050 32.493 32.500 0.072 0.000 0.714 179 K HN 0.162 nan 8.250 nan 0.000 0.440 180 K N 0.618 121.091 120.400 0.123 0.000 2.057 180 K HA -0.113 4.209 4.320 0.003 0.000 0.207 180 K C 2.152 178.961 176.600 0.349 0.000 1.049 180 K CA 1.320 57.692 56.287 0.141 0.000 0.931 180 K CB -0.195 32.236 32.500 -0.115 0.000 0.714 180 K HN -0.050 nan 8.250 nan 0.000 0.440 181 V N 1.843 122.007 119.914 0.417 0.000 2.295 181 V HA -0.263 3.859 4.120 0.003 0.000 0.246 181 V C 2.210 178.453 176.094 0.248 0.000 1.049 181 V CA 1.734 64.307 62.300 0.456 0.000 1.024 181 V CB -0.529 31.584 31.823 0.483 0.000 0.648 181 V HN 0.348 nan 8.190 nan 0.000 0.447 182 Q N -0.139 119.767 119.800 0.176 0.000 2.226 182 Q HA -0.120 4.222 4.340 0.003 0.000 0.204 182 Q C 2.209 178.257 176.000 0.080 0.000 0.975 182 Q CA 1.596 57.450 55.803 0.086 0.000 0.866 182 Q CB -0.359 28.422 28.738 0.071 0.000 0.915 182 Q HN 0.684 nan 8.270 nan 0.000 0.440 183 A N 0.525 123.420 122.820 0.125 0.000 2.169 183 A HA 0.051 4.373 4.320 0.003 0.000 0.212 183 A C 0.881 178.550 177.584 0.142 0.000 1.153 183 A CA -0.084 52.023 52.037 0.116 0.000 0.756 183 A CB -0.183 18.887 19.000 0.115 0.000 0.813 183 A HN 0.227 nan 8.150 nan 0.000 0.471 184 I N 0.866 121.553 120.570 0.195 0.000 2.662 184 I HA 0.000 4.172 4.170 0.003 0.000 0.285 184 I C -1.437 174.759 176.117 0.132 0.000 1.161 184 I CA -1.246 60.185 61.300 0.220 0.000 1.415 184 I CB 0.794 38.993 38.000 0.331 0.000 1.385 184 I HN 0.080 nan 8.210 nan 0.000 0.552 185 P HA -0.266 nan 4.420 nan 0.000 0.216 185 P C 1.400 178.728 177.300 0.048 0.000 1.157 185 P CA 1.672 64.808 63.100 0.060 0.000 0.880 185 P CB 0.210 31.937 31.700 0.045 0.000 0.791 186 A N -1.000 121.848 122.820 0.046 0.000 1.972 186 A HA -0.145 4.176 4.320 0.003 0.000 0.219 186 A C 2.292 179.902 177.584 0.044 0.000 1.169 186 A CA 1.776 53.838 52.037 0.042 0.000 0.635 186 A CB -1.597 17.412 19.000 0.015 0.000 0.810 186 A HN 0.057 nan 8.150 nan 0.000 0.446 187 V N -0.381 119.534 119.914 0.001 0.000 2.346 187 V HA -0.148 3.974 4.120 0.003 0.000 0.244 187 V C 3.037 179.086 176.094 -0.074 0.000 1.037 187 V CA 1.626 63.835 62.300 -0.153 0.000 1.029 187 V CB -1.243 30.405 31.823 -0.292 0.000 0.663 187 V HN 0.586 nan 8.190 nan 0.000 0.454 188 A N 0.466 123.277 122.820 -0.016 0.000 1.917 188 A HA -0.321 4.001 4.320 0.003 0.000 0.219 188 A C 2.207 179.786 177.584 -0.009 0.000 1.182 188 A CA 2.337 54.368 52.037 -0.009 0.000 0.633 188 A CB -0.932 18.078 19.000 0.018 0.000 0.819 188 A HN 0.625 nan 8.150 nan 0.000 0.448 189 N N -1.197 117.518 118.700 0.026 0.000 2.084 189 N HA -0.209 4.533 4.740 0.003 0.000 0.190 189 N C 1.894 177.444 175.510 0.068 0.000 1.030 189 N CA 1.810 54.886 53.050 0.044 0.000 0.849 189 N CB -0.358 38.170 38.487 0.069 0.000 1.012 189 N HN 0.820 nan 8.380 nan 0.000 0.423 190 W N 1.880 123.135 121.300 -0.075 0.000 2.355 190 W HA -0.143 4.518 4.660 0.003 0.000 0.309 190 W C 1.841 178.324 176.519 -0.060 0.000 1.206 190 W CA 0.741 58.045 57.345 -0.068 0.000 1.284 190 W CB -0.357 29.036 29.460 -0.112 0.000 1.145 190 W HN 0.046 nan 8.180 nan 0.000 0.502 191 I N 1.008 121.396 120.570 -0.303 0.000 2.361 191 I HA -0.333 3.838 4.170 0.003 0.000 0.251 191 I C 2.577 178.511 176.117 -0.305 0.000 1.133 191 I CA 1.574 62.662 61.300 -0.352 0.000 1.413 191 I CB -0.625 37.282 38.000 -0.155 0.000 1.073 191 I HN -0.017 nan 8.210 nan 0.000 0.424 192 K N 1.672 121.945 120.400 -0.211 0.000 2.062 192 K HA -0.153 4.169 4.320 0.003 0.000 0.205 192 K C 2.279 178.759 176.600 -0.200 0.000 1.051 192 K CA 1.211 57.403 56.287 -0.158 0.000 0.941 192 K CB 0.038 32.485 32.500 -0.088 0.000 0.719 192 K HN 0.345 nan 8.250 nan 0.000 0.440 193 R N 1.240 121.592 120.500 -0.247 0.000 2.280 193 R HA 0.029 4.371 4.340 0.003 0.000 0.195 193 R C 0.409 176.471 176.300 -0.396 0.000 0.935 193 R CA -0.195 55.765 56.100 -0.233 0.000 1.033 193 R CB -0.346 29.894 30.300 -0.100 0.000 0.964 193 R HN 0.057 nan 8.270 nan 0.000 0.489 194 R N 2.042 122.077 120.500 -0.774 0.000 2.643 194 R HA 0.245 4.586 4.340 0.003 0.000 0.270 194 R C -2.279 173.799 176.300 -0.370 0.000 1.061 194 R CA -1.559 54.008 56.100 -0.888 0.000 1.107 194 R CB -0.430 29.067 30.300 -1.338 0.000 0.999 194 R HN -0.119 nan 8.270 nan 0.000 0.460 195 P HA -0.089 nan 4.420 nan 0.000 0.265 195 P C -0.968 176.279 177.300 -0.088 0.000 1.193 195 P CA 0.089 63.135 63.100 -0.090 0.000 0.765 195 P CB 0.579 32.273 31.700 -0.010 0.000 0.823 196 Q N 2.898 122.652 119.800 -0.077 0.000 2.295 196 Q HA 0.247 4.589 4.340 0.003 0.000 0.259 196 Q C -0.499 175.475 176.000 -0.043 0.000 0.976 196 Q CA 0.279 56.042 55.803 -0.068 0.000 0.923 196 Q CB 0.324 29.021 28.738 -0.068 0.000 1.185 196 Q HN 0.607 nan 8.270 nan 0.000 0.410 197 T N 0.235 114.768 114.554 -0.035 0.000 2.896 197 T HA 0.360 4.712 4.350 0.003 0.000 0.297 197 T C 0.701 175.380 174.700 -0.035 0.000 1.108 197 T CA -0.901 61.184 62.100 -0.025 0.000 1.004 197 T CB 1.727 70.595 68.868 0.000 0.000 1.159 197 T HN 0.556 nan 8.240 nan 0.000 0.499 198 K N 0.238 120.615 120.400 -0.039 0.000 2.025 198 K HA 0.127 4.449 4.320 0.003 0.000 0.207 198 K C 0.432 177.008 176.600 -0.040 0.000 1.049 198 K CA 0.875 57.128 56.287 -0.057 0.000 0.933 198 K CB -0.127 32.339 32.500 -0.056 0.000 0.714 198 K HN 0.598 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.216 121.223 -0.011 0.000 2.949 199 L HA 0.000 4.342 4.340 0.003 0.000 0.249 199 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 199 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502