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 2ipo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 T N 0.406 114.980 114.554 0.034 0.000 3.449 2 T HA 0.173 4.523 4.350 -0.000 0.000 0.387 2 T C -0.243 174.487 174.700 0.050 0.000 1.222 2 T CA 0.233 62.396 62.100 0.104 0.000 1.008 2 T CB 0.076 69.012 68.868 0.113 0.000 1.688 2 T HN 0.175 nan 8.240 nan 0.000 0.542 3 H N -0.519 118.556 119.070 0.009 0.000 2.595 3 H HA 0.625 5.181 4.556 -0.000 0.000 0.346 3 H C -0.756 174.577 175.328 0.009 0.000 1.181 3 H CA -0.786 55.268 56.048 0.010 0.000 1.242 3 H CB 0.915 30.682 29.762 0.010 0.000 1.652 3 H HN 0.488 nan 8.280 nan 0.000 0.548 4 D N -0.207 120.259 120.400 0.109 0.000 2.362 4 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 4 D C -0.378 175.960 176.300 0.063 0.000 1.050 4 D CA -0.458 53.579 54.000 0.062 0.000 0.839 4 D CB 0.786 41.602 40.800 0.025 0.000 1.283 4 D HN 0.506 nan 8.370 nan 0.000 0.477 5 N N 3.471 122.198 118.700 0.046 0.000 2.471 5 N HA 0.007 4.747 4.740 -0.000 0.000 0.253 5 N C -1.228 174.297 175.510 0.025 0.000 1.451 5 N CA -0.106 52.966 53.050 0.036 0.000 1.068 5 N CB 0.064 38.573 38.487 0.038 0.000 1.396 5 N HN 0.495 nan 8.380 nan 0.000 0.524 6 K N 1.007 121.421 120.400 0.022 0.000 2.996 6 K HA -0.099 4.221 4.320 -0.000 0.000 0.223 6 K C -0.801 175.810 176.600 0.018 0.000 1.263 6 K CA 0.078 56.375 56.287 0.017 0.000 0.687 6 K CB -1.250 31.258 32.500 0.014 0.000 2.017 6 K HN 0.321 nan 8.250 nan 0.000 0.561 7 L N 0.456 121.692 121.223 0.021 0.000 3.291 7 L HA -0.228 4.112 4.340 -0.000 0.000 0.659 7 L C -0.048 176.838 176.870 0.026 0.000 1.042 7 L CA 1.425 56.278 54.840 0.021 0.000 1.256 7 L CB -0.213 41.854 42.059 0.014 0.000 1.596 7 L HN 0.269 nan 8.230 nan 0.000 0.819 8 Q N 2.189 122.011 119.800 0.037 0.000 2.317 8 Q HA 0.599 4.939 4.340 -0.000 0.000 0.229 8 Q C 0.878 176.900 176.000 0.036 0.000 0.984 8 Q CA -0.202 55.623 55.803 0.037 0.000 0.911 8 Q CB 1.015 29.783 28.738 0.049 0.000 1.217 8 Q HN 0.505 nan 8.270 nan 0.000 0.501 9 V N 0.415 120.347 119.914 0.030 0.000 4.519 9 V HA -0.098 4.022 4.120 -0.000 0.000 0.264 9 V C -0.238 175.878 176.094 0.037 0.000 0.975 9 V CA -0.092 62.226 62.300 0.030 0.000 0.704 9 V CB -0.556 31.279 31.823 0.020 0.000 1.119 9 V HN 0.933 nan 8.190 nan 0.000 0.345 10 E N -0.363 119.855 120.200 0.029 0.000 2.937 10 E HA -0.004 4.346 4.350 -0.000 0.000 0.152 10 E C -0.442 176.188 176.600 0.050 0.000 1.769 10 E CA 0.635 57.052 56.400 0.028 0.000 0.688 10 E CB -1.417 28.295 29.700 0.020 0.000 1.091 10 E HN 1.087 nan 8.360 nan 0.000 0.362 11 A N 2.607 125.463 122.820 0.061 0.000 2.969 11 A HA 0.531 4.851 4.320 -0.000 0.000 0.303 11 A C -0.033 177.622 177.584 0.118 0.000 1.198 11 A CA -0.654 51.451 52.037 0.112 0.000 0.819 11 A CB 0.146 19.228 19.000 0.136 0.000 1.385 11 A HN 0.486 nan 8.150 nan 0.000 0.479 12 I N -1.251 119.330 120.570 0.019 0.000 2.664 12 I HA 0.525 4.695 4.170 -0.000 0.000 0.308 12 I C 1.006 176.895 176.117 -0.381 0.000 0.984 12 I CA -0.886 60.338 61.300 -0.126 0.000 1.213 12 I CB 1.634 39.561 38.000 -0.121 0.000 1.379 12 I HN 0.490 nan 8.210 nan 0.000 0.501 13 K N 2.900 122.881 120.400 -0.698 0.000 2.020 13 K HA 0.195 4.515 4.320 -0.000 0.000 0.206 13 K C 0.461 176.822 176.600 -0.398 0.000 1.038 13 K CA 0.633 56.285 56.287 -1.060 0.000 0.947 13 K CB 0.319 32.255 32.500 -0.940 0.000 0.744 13 K HN 0.681 nan 8.250 nan 0.000 0.442 14 R N -1.122 119.232 120.500 -0.244 0.000 2.750 14 R HA 0.485 4.825 4.340 -0.000 0.000 0.281 14 R C -0.602 175.579 176.300 -0.198 0.000 0.972 14 R CA -0.286 55.757 56.100 -0.094 0.000 0.912 14 R CB 2.222 32.537 30.300 0.026 0.000 1.187 14 R HN 0.532 nan 8.270 nan 0.000 0.464 15 G N 0.233 108.869 108.800 -0.272 0.000 2.288 15 G HA2 0.027 3.987 3.960 -0.000 0.000 0.227 15 G HA3 0.027 3.987 3.960 -0.000 0.000 0.227 15 G C -1.359 173.347 174.900 -0.324 0.000 1.339 15 G CA -0.747 44.038 45.100 -0.526 0.000 1.057 15 G HN 0.488 nan 8.290 nan 0.000 0.470 16 T N -0.373 114.038 114.554 -0.239 0.000 2.912 16 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 16 T C -1.044 173.609 174.700 -0.077 0.000 1.052 16 T CA -0.375 61.662 62.100 -0.106 0.000 0.996 16 T CB 2.156 70.967 68.868 -0.095 0.000 1.070 16 T HN 1.025 nan 8.240 nan 0.000 0.465 17 V N 3.850 123.739 119.914 -0.040 0.000 2.483 17 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 17 V C -0.700 175.375 176.094 -0.032 0.000 1.027 17 V CA -0.926 61.351 62.300 -0.039 0.000 0.855 17 V CB 1.656 33.461 31.823 -0.030 0.000 0.995 17 V HN 0.737 nan 8.190 nan 0.000 0.424 18 I N 3.637 124.186 120.570 -0.035 0.000 2.282 18 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 18 I C -0.029 176.063 176.117 -0.042 0.000 1.090 18 I CA -0.089 61.197 61.300 -0.024 0.000 1.231 18 I CB 0.555 38.547 38.000 -0.014 0.000 1.434 18 I HN 0.594 nan 8.210 nan 0.000 0.487 19 D N 5.599 125.957 120.400 -0.070 0.000 2.217 19 D HA 0.327 4.967 4.640 -0.000 0.000 0.248 19 D C 0.320 176.544 176.300 -0.126 0.000 1.008 19 D CA 0.250 54.132 54.000 -0.196 0.000 0.914 19 D CB 0.699 41.296 40.800 -0.338 0.000 1.182 19 D HN 0.434 nan 8.370 nan 0.000 0.451 20 H N 0.958 120.038 119.070 0.018 0.000 2.880 20 H HA -0.153 4.403 4.556 -0.000 0.000 0.304 20 H C -0.347 174.998 175.328 0.028 0.000 1.259 20 H CA 0.317 56.378 56.048 0.021 0.000 1.153 20 H CB -2.090 27.689 29.762 0.028 0.000 1.395 20 H HN 0.396 nan 8.280 nan 0.000 0.420 21 I N 1.518 122.149 120.570 0.101 0.000 2.474 21 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 21 I C -1.619 174.549 176.117 0.085 0.000 1.048 21 I CA -1.613 59.741 61.300 0.090 0.000 1.383 21 I CB 0.876 38.915 38.000 0.065 0.000 1.412 21 I HN -0.162 nan 8.210 nan 0.000 0.531 22 P HA -0.012 nan 4.420 nan 0.000 0.268 22 P C -0.566 176.772 177.300 0.063 0.000 1.208 22 P CA -0.135 63.007 63.100 0.070 0.000 0.777 22 P CB 0.507 32.248 31.700 0.069 0.000 0.875 23 A N 2.757 125.607 122.820 0.049 0.000 2.498 23 A HA 0.149 4.469 4.320 -0.000 0.000 0.239 23 A C 1.010 178.624 177.584 0.050 0.000 1.068 23 A CA 0.507 52.569 52.037 0.042 0.000 0.766 23 A CB -0.660 18.358 19.000 0.029 0.000 1.003 23 A HN 0.569 nan 8.150 nan 0.000 0.497 24 Q N -0.105 119.727 119.800 0.054 0.000 2.324 24 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 24 Q C 0.438 176.501 176.000 0.104 0.000 0.645 24 Q CA 1.682 57.526 55.803 0.068 0.000 1.377 24 Q CB -1.395 27.373 28.738 0.051 0.000 1.486 24 Q HN 0.709 nan 8.270 nan 0.000 0.796 25 I N -2.102 118.529 120.570 0.102 0.000 3.081 25 I HA 0.176 4.346 4.170 -0.000 0.000 0.274 25 I C 2.134 178.310 176.117 0.098 0.000 1.178 25 I CA 1.351 62.719 61.300 0.114 0.000 1.460 25 I CB -1.156 36.920 38.000 0.126 0.000 1.137 25 I HN 0.301 nan 8.210 nan 0.000 0.443 26 G N 0.740 109.599 108.800 0.099 0.000 2.450 26 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 26 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 26 G C 1.644 176.609 174.900 0.108 0.000 1.130 26 G CA 0.444 45.596 45.100 0.086 0.000 0.760 26 G HN 0.293 nan 8.290 nan 0.000 0.557 27 F N 1.399 121.346 119.950 -0.006 0.000 2.128 27 F HA 0.131 4.658 4.527 -0.000 0.000 0.295 27 F C 2.510 178.292 175.800 -0.030 0.000 1.100 27 F CA 1.279 59.271 58.000 -0.015 0.000 1.260 27 F CB 0.011 39.004 39.000 -0.011 0.000 1.009 27 F HN -0.083 nan 8.300 nan 0.000 0.476 28 K N 0.589 120.939 120.400 -0.083 0.000 2.097 28 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 28 K C 2.273 178.696 176.600 -0.294 0.000 1.049 28 K CA 1.273 57.425 56.287 -0.226 0.000 0.933 28 K CB -0.856 31.602 32.500 -0.070 0.000 0.717 28 K HN 0.373 nan 8.250 nan 0.000 0.442 29 L N 0.752 121.864 121.223 -0.185 0.000 2.042 29 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 29 L C 2.361 179.176 176.870 -0.091 0.000 1.076 29 L CA 1.070 55.840 54.840 -0.117 0.000 0.749 29 L CB -0.506 41.565 42.059 0.020 0.000 0.893 29 L HN 0.122 nan 8.230 nan 0.000 0.432 30 L N -1.376 119.761 121.223 -0.144 0.000 2.201 30 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 30 L C 2.517 179.242 176.870 -0.241 0.000 1.105 30 L CA 0.661 55.411 54.840 -0.150 0.000 0.775 30 L CB -0.339 41.634 42.059 -0.142 0.000 0.913 30 L HN 0.176 nan 8.230 nan 0.000 0.440 31 S N -0.202 115.268 115.700 -0.384 0.000 2.371 31 S HA 0.004 4.474 4.470 -0.000 0.000 0.219 31 S C 1.870 176.295 174.600 -0.292 0.000 1.040 31 S CA 0.511 58.484 58.200 -0.378 0.000 0.958 31 S CB -0.115 62.785 63.200 -0.499 0.000 0.860 31 S HN 0.135 nan 8.310 nan 0.000 0.487 32 L N 0.527 121.523 121.223 -0.378 0.000 1.943 32 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 32 L C 1.466 178.072 176.870 -0.440 0.000 1.074 32 L CA 1.544 56.081 54.840 -0.506 0.000 0.759 32 L CB -0.566 40.963 42.059 -0.883 0.000 0.888 32 L HN 0.254 nan 8.230 nan 0.000 0.433 33 F N 0.285 120.142 119.950 -0.155 0.000 2.716 33 F HA 0.069 4.596 4.527 -0.000 0.000 0.301 33 F C 0.723 176.470 175.800 -0.089 0.000 1.210 33 F CA -0.295 57.643 58.000 -0.103 0.000 1.422 33 F CB -1.274 37.666 39.000 -0.099 0.000 1.073 33 F HN -0.023 nan 8.300 nan 0.000 0.525 34 K N 0.642 121.039 120.400 -0.004 0.000 3.777 34 K HA -0.232 4.087 4.320 -0.000 0.000 0.276 34 K C 0.752 177.354 176.600 0.005 0.000 0.877 34 K CA 0.003 56.277 56.287 -0.021 0.000 0.724 34 K CB -1.420 31.073 32.500 -0.012 0.000 1.589 34 K HN 0.469 nan 8.250 nan 0.000 0.444 35 L N -0.307 120.915 121.223 -0.001 0.000 2.270 35 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 35 L C 2.604 179.462 176.870 -0.020 0.000 1.104 35 L CA 1.460 56.298 54.840 -0.003 0.000 0.804 35 L CB -0.309 41.750 42.059 0.000 0.000 0.937 35 L HN 0.577 nan 8.230 nan 0.000 0.450 36 T N -3.372 111.166 114.554 -0.027 0.000 3.085 36 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 36 T C 0.844 175.533 174.700 -0.018 0.000 1.127 36 T CA 0.189 62.276 62.100 -0.021 0.000 1.103 36 T CB -0.310 68.547 68.868 -0.018 0.000 0.921 36 T HN 0.264 nan 8.240 nan 0.000 0.510 37 E N 2.101 122.290 120.200 -0.018 0.000 1.774 37 E HA 0.328 4.678 4.350 -0.000 0.000 0.265 37 E C -0.218 176.373 176.600 -0.014 0.000 1.207 37 E CA -0.190 56.202 56.400 -0.014 0.000 1.054 37 E CB -0.070 29.623 29.700 -0.012 0.000 1.074 37 E HN 0.414 nan 8.360 nan 0.000 0.433 38 T N 0.285 114.830 114.554 -0.016 0.000 2.774 38 T HA 0.041 4.391 4.350 -0.000 0.000 0.325 38 T C -0.814 173.875 174.700 -0.019 0.000 1.753 38 T CA -0.731 61.358 62.100 -0.019 0.000 1.024 38 T CB 1.262 70.114 68.868 -0.028 0.000 1.628 38 T HN 0.119 nan 8.240 nan 0.000 0.497 39 D N 0.818 121.206 120.400 -0.020 0.000 2.360 39 D HA 0.096 4.736 4.640 -0.000 0.000 0.210 39 D C 0.394 176.679 176.300 -0.025 0.000 1.047 39 D CA 0.172 54.162 54.000 -0.018 0.000 0.854 39 D CB 0.479 41.271 40.800 -0.014 0.000 0.936 39 D HN 0.374 nan 8.370 nan 0.000 0.514 40 Q N 1.187 120.965 119.800 -0.035 0.000 2.364 40 Q HA 0.092 4.432 4.340 -0.000 0.000 0.267 40 Q C 0.518 176.490 176.000 -0.047 0.000 0.999 40 Q CA 0.027 55.800 55.803 -0.049 0.000 0.886 40 Q CB 1.253 29.949 28.738 -0.070 0.000 1.243 40 Q HN 0.155 nan 8.270 nan 0.000 0.415 41 R N 2.189 122.659 120.500 -0.049 0.000 2.585 41 R HA 0.158 4.498 4.340 -0.000 0.000 0.275 41 R C -0.544 175.727 176.300 -0.048 0.000 1.018 41 R CA 0.413 56.488 56.100 -0.042 0.000 1.072 41 R CB 0.221 30.496 30.300 -0.041 0.000 0.953 41 R HN 0.551 nan 8.270 nan 0.000 0.419 42 I N 3.172 123.721 120.570 -0.034 0.000 2.607 42 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 42 I C -0.631 175.474 176.117 -0.020 0.000 1.129 42 I CA -0.762 60.518 61.300 -0.033 0.000 1.042 42 I CB 2.517 40.501 38.000 -0.027 0.000 1.242 42 I HN 0.713 nan 8.210 nan 0.000 0.421 43 T N 4.294 118.835 114.554 -0.021 0.000 2.824 43 T HA 0.802 5.152 4.350 -0.000 0.000 0.282 43 T C -0.699 173.995 174.700 -0.010 0.000 0.993 43 T CA -0.598 61.494 62.100 -0.012 0.000 0.967 43 T CB 1.563 70.424 68.868 -0.011 0.000 0.960 43 T HN 0.318 nan 8.240 nan 0.000 0.441 44 I N 1.848 122.417 120.570 -0.001 0.000 2.569 44 I HA 0.686 4.856 4.170 -0.000 0.000 0.296 44 I C 0.448 176.565 176.117 0.000 0.000 1.028 44 I CA -1.108 60.195 61.300 0.004 0.000 1.082 44 I CB 2.439 40.454 38.000 0.025 0.000 1.264 44 I HN 0.945 nan 8.210 nan 0.000 0.429 45 G N 6.463 115.259 108.800 -0.007 0.000 2.574 45 G HA2 0.717 4.677 3.960 -0.000 0.000 0.306 45 G HA3 0.717 4.677 3.960 -0.000 0.000 0.306 45 G C -1.056 173.839 174.900 -0.008 0.000 1.334 45 G CA -0.390 44.701 45.100 -0.015 0.000 0.954 45 G HN 0.385 nan 8.290 nan 0.000 0.500 46 L N 1.610 122.831 121.223 -0.004 0.000 2.329 46 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 46 L C 0.442 177.307 176.870 -0.008 0.000 1.014 46 L CA -0.893 53.948 54.840 0.001 0.000 0.814 46 L CB 1.673 43.734 42.059 0.004 0.000 1.257 46 L HN 0.788 nan 8.230 nan 0.000 0.424 47 N N 2.114 120.812 118.700 -0.004 0.000 2.727 47 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 47 N C -1.096 174.407 175.510 -0.012 0.000 1.040 47 N CA 0.062 53.109 53.050 -0.006 0.000 0.712 47 N CB -1.056 37.425 38.487 -0.010 0.000 0.912 47 N HN 0.398 nan 8.380 nan 0.000 0.545 48 L N -2.345 118.866 121.223 -0.020 0.000 2.334 48 L HA 0.812 5.151 4.340 -0.000 0.000 0.276 48 L C -2.182 174.672 176.870 -0.027 0.000 1.014 48 L CA -2.181 52.640 54.840 -0.032 0.000 0.815 48 L CB 1.201 43.222 42.059 -0.063 0.000 1.268 48 L HN -0.217 nan 8.230 nan 0.000 0.428 49 P HA -0.007 nan 4.420 nan 0.000 0.269 49 P C -0.099 177.204 177.300 0.005 0.000 1.217 49 P CA -0.100 63.002 63.100 0.003 0.000 0.783 49 P CB 1.629 33.337 31.700 0.014 0.000 0.898 50 S N -0.625 115.099 115.700 0.040 0.000 2.615 50 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 50 S C 1.317 175.971 174.600 0.090 0.000 1.068 50 S CA 1.008 59.256 58.200 0.081 0.000 1.315 50 S CB -0.583 62.685 63.200 0.114 0.000 1.193 50 S HN 0.784 nan 8.310 nan 0.000 0.656 51 G N 2.374 111.209 108.800 0.059 0.000 4.754 51 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.222 51 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.222 51 G C 0.771 175.689 174.900 0.032 0.000 1.377 51 G CA 0.768 45.896 45.100 0.046 0.000 0.942 51 G HN 0.577 nan 8.290 nan 0.000 0.671 52 E N 0.654 120.872 120.200 0.031 0.000 2.171 52 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 52 E C 1.500 178.096 176.600 -0.006 0.000 0.997 52 E CA 1.050 57.447 56.400 -0.005 0.000 0.810 52 E CB -0.055 29.614 29.700 -0.051 0.000 0.738 52 E HN 0.609 nan 8.360 nan 0.000 0.467 53 M N -1.364 118.246 119.600 0.016 0.000 2.761 53 M HA 0.345 4.825 4.480 -0.000 0.000 0.305 53 M C 1.187 177.502 176.300 0.025 0.000 1.235 53 M CA -0.477 54.835 55.300 0.020 0.000 0.850 53 M CB 1.763 34.385 32.600 0.037 0.000 1.744 53 M HN -0.041 nan 8.290 nan 0.000 0.480 54 G N 0.897 109.709 108.800 0.020 0.000 2.524 54 G HA2 0.019 3.979 3.960 -0.000 0.000 0.215 54 G HA3 0.019 3.979 3.960 -0.000 0.000 0.215 54 G C 0.452 175.365 174.900 0.021 0.000 1.239 54 G CA 0.609 45.719 45.100 0.018 0.000 0.798 54 G HN 0.566 nan 8.290 nan 0.000 0.557 55 R N -0.688 119.825 120.500 0.022 0.000 2.837 55 R HA 0.591 4.931 4.340 -0.000 0.000 0.271 55 R C -1.238 175.080 176.300 0.029 0.000 0.993 55 R CA -0.809 55.303 56.100 0.019 0.000 0.931 55 R CB 2.237 32.544 30.300 0.012 0.000 1.206 55 R HN 0.381 nan 8.270 nan 0.000 0.474 56 K N -0.426 119.988 120.400 0.024 0.000 2.533 56 K HA 0.486 4.806 4.320 -0.000 0.000 0.272 56 K C -1.512 175.096 176.600 0.012 0.000 0.985 56 K CA -0.959 55.349 56.287 0.036 0.000 0.876 56 K CB 1.095 33.638 32.500 0.072 0.000 1.452 56 K HN 0.198 nan 8.250 nan 0.000 0.439 57 D N -0.074 120.339 120.400 0.021 0.000 2.384 57 D HA 0.619 5.259 4.640 -0.000 0.000 0.250 57 D C -1.103 175.190 176.300 -0.012 0.000 1.029 57 D CA -0.475 53.531 54.000 0.010 0.000 0.990 57 D CB 1.302 42.123 40.800 0.035 0.000 1.175 57 D HN 0.426 nan 8.370 nan 0.000 0.532 58 L N 0.566 121.777 121.223 -0.020 0.000 2.493 58 L HA 0.529 4.869 4.340 -0.000 0.000 0.265 58 L C -1.827 175.030 176.870 -0.023 0.000 0.954 58 L CA -0.343 54.474 54.840 -0.039 0.000 0.844 58 L CB 1.477 43.492 42.059 -0.072 0.000 1.302 58 L HN 0.391 nan 8.230 nan 0.000 0.405 59 I N 4.349 124.905 120.570 -0.023 0.000 2.436 59 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 59 I C -0.684 175.412 176.117 -0.035 0.000 1.010 59 I CA -0.699 60.590 61.300 -0.020 0.000 1.098 59 I CB 1.865 39.858 38.000 -0.011 0.000 1.266 59 I HN 0.502 nan 8.210 nan 0.000 0.434 60 K N 7.468 127.845 120.400 -0.038 0.000 2.502 60 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 60 K C -1.141 175.419 176.600 -0.067 0.000 0.947 60 K CA -0.500 55.755 56.287 -0.052 0.000 0.834 60 K CB 2.398 34.872 32.500 -0.044 0.000 1.112 60 K HN 0.477 nan 8.250 nan 0.000 0.427 61 I N 1.558 122.071 120.570 -0.095 0.000 2.441 61 I HA 0.272 4.442 4.170 -0.000 0.000 0.295 61 I C -0.009 176.006 176.117 -0.171 0.000 0.994 61 I CA -0.861 60.368 61.300 -0.117 0.000 1.144 61 I CB 1.817 39.744 38.000 -0.121 0.000 1.314 61 I HN 0.583 nan 8.210 nan 0.000 0.445 62 E N 4.240 124.343 120.200 -0.162 0.000 2.266 62 E HA 0.240 4.590 4.350 -0.000 0.000 0.277 62 E C -0.185 176.266 176.600 -0.249 0.000 1.018 62 E CA -0.334 55.950 56.400 -0.193 0.000 0.840 62 E CB 0.632 30.252 29.700 -0.133 0.000 1.082 62 E HN 0.601 nan 8.360 nan 0.000 0.395 63 N N 1.102 119.607 118.700 -0.325 0.000 2.681 63 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 63 N C -1.360 173.855 175.510 -0.491 0.000 1.133 63 N CA 1.617 54.462 53.050 -0.341 0.000 0.732 63 N CB -1.152 37.252 38.487 -0.137 0.000 1.107 63 N HN 0.317 nan 8.380 nan 0.000 0.559 64 T N 0.201 114.352 114.554 -0.672 0.000 2.812 64 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 64 T C -0.456 173.811 174.700 -0.721 0.000 0.990 64 T CA -0.425 61.370 62.100 -0.509 0.000 0.960 64 T CB 0.913 69.627 68.868 -0.256 0.000 0.948 64 T HN 0.039 nan 8.240 nan 0.000 0.438 65 F N 2.053 121.984 119.950 -0.032 0.000 2.532 65 F HA 0.602 5.129 4.527 -0.000 0.000 0.321 65 F C -0.143 175.633 175.800 -0.039 0.000 1.089 65 F CA -1.290 56.691 58.000 -0.033 0.000 0.926 65 F CB 1.305 40.288 39.000 -0.028 0.000 1.168 65 F HN 0.202 nan 8.300 nan 0.000 0.459 66 L N 2.430 123.732 121.223 0.131 0.000 2.317 66 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 66 L C 0.320 177.215 176.870 0.041 0.000 1.024 66 L CA -0.834 54.030 54.840 0.040 0.000 0.810 66 L CB 1.830 43.876 42.059 -0.022 0.000 1.240 66 L HN 0.764 nan 8.230 nan 0.000 0.427 67 S N 0.486 116.195 115.700 0.015 0.000 2.608 67 S HA 0.071 4.541 4.470 -0.000 0.000 0.261 67 S C 0.806 175.405 174.600 -0.001 0.000 1.314 67 S CA -0.452 57.753 58.200 0.009 0.000 0.992 67 S CB 1.407 64.609 63.200 0.003 0.000 0.935 67 S HN 0.650 nan 8.310 nan 0.000 0.564 68 E N 0.439 120.640 120.200 0.001 0.000 2.204 68 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 68 E C 1.164 177.764 176.600 -0.001 0.000 0.990 68 E CA 1.392 57.793 56.400 0.002 0.000 0.821 68 E CB -0.252 29.450 29.700 0.004 0.000 0.750 68 E HN 0.673 nan 8.360 nan 0.000 0.477 69 D N -0.412 119.987 120.400 -0.003 0.000 2.120 69 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 69 D C 1.769 178.055 176.300 -0.023 0.000 0.972 69 D CA 0.682 54.681 54.000 -0.001 0.000 0.837 69 D CB -0.146 40.658 40.800 0.006 0.000 0.989 69 D HN 0.289 nan 8.370 nan 0.000 0.469 70 Q N 0.346 120.118 119.800 -0.046 0.000 2.181 70 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 70 Q C 2.282 178.192 176.000 -0.150 0.000 0.980 70 Q CA 0.773 56.508 55.803 -0.114 0.000 0.862 70 Q CB 0.114 28.787 28.738 -0.109 0.000 0.905 70 Q HN 0.158 nan 8.270 nan 0.000 0.429 71 V N 1.553 121.420 119.914 -0.078 0.000 2.358 71 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 71 V C 1.595 177.671 176.094 -0.030 0.000 1.047 71 V CA 1.860 64.125 62.300 -0.058 0.000 1.035 71 V CB -0.446 31.367 31.823 -0.017 0.000 0.658 71 V HN 0.319 nan 8.190 nan 0.000 0.452 72 D N -0.448 119.949 120.400 -0.006 0.000 2.144 72 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 72 D C 2.276 178.611 176.300 0.059 0.000 0.984 72 D CA 0.823 54.841 54.000 0.030 0.000 0.834 72 D CB -0.282 40.539 40.800 0.034 0.000 0.955 72 D HN 0.349 nan 8.370 nan 0.000 0.465 73 Q N 0.185 120.001 119.800 0.026 0.000 2.268 73 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 73 Q C 2.375 178.520 176.000 0.242 0.000 0.988 73 Q CA 0.598 56.464 55.803 0.104 0.000 0.883 73 Q CB -0.308 28.385 28.738 -0.075 0.000 0.911 73 Q HN 0.448 nan 8.270 nan 0.000 0.430 74 L N -0.612 120.680 121.223 0.116 0.000 2.395 74 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 74 L C 2.281 179.319 176.870 0.280 0.000 1.130 74 L CA 0.449 55.433 54.840 0.240 0.000 0.826 74 L CB -0.550 41.564 42.059 0.092 0.000 0.941 74 L HN 0.045 nan 8.230 nan 0.000 0.451 75 A N 0.499 123.429 122.820 0.184 0.000 2.042 75 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 75 A C 2.018 179.675 177.584 0.120 0.000 1.167 75 A CA 1.678 53.794 52.037 0.131 0.000 0.649 75 A CB -0.513 18.545 19.000 0.096 0.000 0.809 75 A HN 0.346 nan 8.150 nan 0.000 0.457 76 L N -2.589 118.737 121.223 0.172 0.000 2.478 76 L HA 0.025 4.365 4.340 -0.000 0.000 0.223 76 L C 1.639 178.278 176.870 -0.385 0.000 1.140 76 L CA 1.285 56.098 54.840 -0.045 0.000 0.842 76 L CB -0.556 41.558 42.059 0.091 0.000 0.953 76 L HN 0.545 nan 8.230 nan 0.000 0.452 77 Y N -1.808 118.548 120.300 0.093 0.000 2.784 77 Y HA 0.508 5.058 4.550 0.000 0.000 0.267 77 Y C 1.334 177.263 175.900 0.049 0.000 1.117 77 Y CA -0.271 57.861 58.100 0.054 0.000 1.231 77 Y CB -0.101 38.417 38.460 0.096 0.000 1.441 77 Y HN -0.137 nan 8.280 nan 0.000 0.469 78 A N 2.251 125.221 122.820 0.250 0.000 3.047 78 A HA 0.389 4.709 4.320 -0.000 0.000 0.337 78 A C -1.961 175.692 177.584 0.115 0.000 1.143 78 A CA -1.280 50.849 52.037 0.153 0.000 0.905 78 A CB -0.162 18.925 19.000 0.146 0.000 1.088 78 A HN 0.072 nan 8.150 nan 0.000 0.488 79 P HA -0.177 nan 4.420 nan 0.000 0.215 79 P C 0.562 177.894 177.300 0.054 0.000 1.157 79 P CA 1.269 64.405 63.100 0.060 0.000 0.868 79 P CB 0.333 32.052 31.700 0.032 0.000 0.788 80 Q N 0.048 119.877 119.800 0.048 0.000 3.207 80 Q HA 0.518 4.858 4.340 -0.000 0.000 0.335 80 Q C -0.419 175.624 176.000 0.072 0.000 1.374 80 Q CA -0.486 55.340 55.803 0.039 0.000 1.023 80 Q CB -0.624 28.120 28.738 0.011 0.000 1.576 80 Q HN 0.188 nan 8.270 nan 0.000 0.515 81 A N 0.019 122.896 122.820 0.096 0.000 2.387 81 A HA 0.902 5.221 4.320 -0.000 0.000 0.303 81 A C -0.475 177.188 177.584 0.133 0.000 1.145 81 A CA -0.471 51.650 52.037 0.140 0.000 0.801 81 A CB 1.321 20.387 19.000 0.110 0.000 1.342 81 A HN 0.369 nan 8.150 nan 0.000 0.440 82 T N -1.922 112.720 114.554 0.146 0.000 2.886 82 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 82 T C -1.169 173.566 174.700 0.059 0.000 1.012 82 T CA -0.542 61.627 62.100 0.114 0.000 0.982 82 T CB 1.069 70.044 68.868 0.180 0.000 1.018 82 T HN 0.782 nan 8.240 nan 0.000 0.451 83 V N 4.188 124.129 119.914 0.045 0.000 2.334 83 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 83 V C 0.002 176.117 176.094 0.034 0.000 1.016 83 V CA -0.871 61.445 62.300 0.027 0.000 0.832 83 V CB 0.842 32.677 31.823 0.019 0.000 0.999 83 V HN 0.950 nan 8.190 nan 0.000 0.439 84 N N 4.305 123.022 118.700 0.029 0.000 2.425 84 N HA 0.411 5.150 4.740 -0.000 0.000 0.268 84 N C -0.374 175.169 175.510 0.054 0.000 0.991 84 N CA -0.767 52.306 53.050 0.039 0.000 0.931 84 N CB 1.918 40.424 38.487 0.032 0.000 1.130 84 N HN 0.523 nan 8.380 nan 0.000 0.493 85 R N 3.557 124.105 120.500 0.080 0.000 2.234 85 R HA 0.277 4.617 4.340 -0.000 0.000 0.324 85 R C -0.707 175.670 176.300 0.129 0.000 1.054 85 R CA -0.271 55.915 56.100 0.144 0.000 0.912 85 R CB 0.394 30.780 30.300 0.144 0.000 1.030 85 R HN 0.494 nan 8.270 nan 0.000 0.455 86 I N 3.942 124.597 120.570 0.142 0.000 2.378 86 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 86 I C -0.352 175.850 176.117 0.141 0.000 0.992 86 I CA -0.295 61.064 61.300 0.097 0.000 1.154 86 I CB 1.536 39.552 38.000 0.026 0.000 1.315 86 I HN 0.683 nan 8.210 nan 0.000 0.448 87 D N 5.890 126.353 120.400 0.106 0.000 2.964 87 D HA 0.177 4.817 4.640 -0.000 0.000 0.234 87 D C 0.155 176.498 176.300 0.072 0.000 1.223 87 D CA -0.260 53.800 54.000 0.100 0.000 0.889 87 D CB 1.894 42.748 40.800 0.090 0.000 1.609 87 D HN 0.742 nan 8.370 nan 0.000 0.523 88 N N 3.624 122.357 118.700 0.055 0.000 2.747 88 N HA -0.300 4.440 4.740 -0.000 0.000 0.249 88 N C -0.407 175.253 175.510 0.251 0.000 1.107 88 N CA 0.915 54.039 53.050 0.124 0.000 0.707 88 N CB -0.835 37.718 38.487 0.109 0.000 1.054 88 N HN 0.616 nan 8.380 nan 0.000 0.555 89 Y N -3.647 116.674 120.300 0.035 0.000 4.897 89 Y HA -0.306 4.244 4.550 -0.000 0.000 0.263 89 Y C 0.545 176.461 175.900 0.026 0.000 0.945 89 Y CA 1.725 59.840 58.100 0.026 0.000 1.858 89 Y CB -1.311 37.160 38.460 0.019 0.000 1.296 89 Y HN 0.447 nan 8.280 nan 0.000 0.490 90 E N 0.223 120.520 120.200 0.162 0.000 2.191 90 E HA 0.521 4.871 4.350 -0.000 0.000 0.274 90 E C -0.856 175.791 176.600 0.079 0.000 0.948 90 E CA -0.630 55.834 56.400 0.108 0.000 0.802 90 E CB 1.686 31.439 29.700 0.087 0.000 1.137 90 E HN 0.022 nan 8.360 nan 0.000 0.397 91 V N 6.355 126.308 119.914 0.066 0.000 2.403 91 V HA 0.078 4.198 4.120 -0.000 0.000 0.265 91 V C 0.689 176.813 176.094 0.049 0.000 1.034 91 V CA 0.487 62.822 62.300 0.057 0.000 1.036 91 V CB 0.272 32.125 31.823 0.050 0.000 1.032 91 V HN 0.624 nan 8.190 nan 0.000 0.478 92 V N 4.179 124.123 119.914 0.050 0.000 3.647 92 V HA 0.685 4.805 4.120 -0.000 0.000 0.279 92 V C 0.780 176.889 176.094 0.026 0.000 1.314 92 V CA 0.657 62.977 62.300 0.034 0.000 1.125 92 V CB -0.531 31.306 31.823 0.025 0.000 0.907 92 V HN 1.116 nan 8.190 nan 0.000 0.434 93 G N 0.017 108.838 108.800 0.035 0.000 2.658 93 G HA2 0.485 4.445 3.960 -0.000 0.000 0.301 93 G HA3 0.485 4.445 3.960 -0.000 0.000 0.301 93 G C -1.497 173.425 174.900 0.038 0.000 1.481 93 G CA -0.890 44.228 45.100 0.030 0.000 0.931 93 G HN 0.137 nan 8.290 nan 0.000 0.573 94 K N 0.783 121.204 120.400 0.034 0.000 2.324 94 K HA 0.772 5.092 4.320 -0.000 0.000 0.253 94 K C -0.515 176.106 176.600 0.036 0.000 0.932 94 K CA -0.781 55.530 56.287 0.040 0.000 0.799 94 K CB 2.250 34.777 32.500 0.044 0.000 1.154 94 K HN 0.734 nan 8.250 nan 0.000 0.425 95 S N 1.681 117.404 115.700 0.038 0.000 2.595 95 S HA 0.635 5.105 4.470 -0.000 0.000 0.281 95 S C -1.167 173.456 174.600 0.039 0.000 1.117 95 S CA -1.085 57.135 58.200 0.033 0.000 0.873 95 S CB 2.323 65.539 63.200 0.027 0.000 1.108 95 S HN 0.573 nan 8.310 nan 0.000 0.477 96 R N 1.773 122.294 120.500 0.036 0.000 2.534 96 R HA 0.633 4.973 4.340 -0.000 0.000 0.301 96 R C -2.937 173.384 176.300 0.035 0.000 0.961 96 R CA -1.961 54.163 56.100 0.040 0.000 0.871 96 R CB 1.066 31.388 30.300 0.037 0.000 1.170 96 R HN 0.592 nan 8.270 nan 0.000 0.446 97 P HA 0.097 nan 4.420 nan 0.000 0.267 97 P C -0.985 176.339 177.300 0.040 0.000 1.205 97 P CA 0.028 63.152 63.100 0.040 0.000 0.765 97 P CB 1.053 32.785 31.700 0.053 0.000 0.828 98 S N 2.505 118.227 115.700 0.036 0.000 2.509 98 S HA 0.278 4.748 4.470 -0.000 0.000 0.297 98 S C 0.068 174.694 174.600 0.043 0.000 1.118 98 S CA -0.738 57.482 58.200 0.034 0.000 1.074 98 S CB 0.851 64.067 63.200 0.027 0.000 1.038 98 S HN 0.433 nan 8.310 nan 0.000 0.498 99 L N 5.933 127.181 121.223 0.042 0.000 2.660 99 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 99 L C -1.837 175.063 176.870 0.050 0.000 1.194 99 L CA -0.807 54.063 54.840 0.050 0.000 0.945 99 L CB -0.238 41.846 42.059 0.041 0.000 1.212 99 L HN 0.387 nan 8.230 nan 0.000 0.490 100 P HA 0.083 nan 4.420 nan 0.000 0.274 100 P C -0.543 176.790 177.300 0.055 0.000 1.246 100 P CA -0.308 62.828 63.100 0.060 0.000 0.795 100 P CB 0.529 32.277 31.700 0.080 0.000 1.006 101 E N 0.686 120.914 120.200 0.047 0.000 2.474 101 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 101 E C 0.420 177.051 176.600 0.050 0.000 1.039 101 E CA -0.329 56.096 56.400 0.041 0.000 0.881 101 E CB 0.002 29.719 29.700 0.027 0.000 0.970 101 E HN 0.427 nan 8.360 nan 0.000 0.486 102 R N 0.510 121.051 120.500 0.067 0.000 2.633 102 R HA 0.366 4.706 4.340 -0.000 0.000 0.255 102 R C -1.573 174.799 176.300 0.119 0.000 1.106 102 R CA -0.784 55.368 56.100 0.087 0.000 0.959 102 R CB 0.716 31.050 30.300 0.057 0.000 1.259 102 R HN -0.099 nan 8.270 nan 0.000 0.453 103 I N 2.508 123.181 120.570 0.172 0.000 2.362 103 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 103 I C -0.454 175.810 176.117 0.245 0.000 0.994 103 I CA -0.431 60.991 61.300 0.203 0.000 1.158 103 I CB 1.514 39.620 38.000 0.176 0.000 1.315 103 I HN 0.648 nan 8.210 nan 0.000 0.451 104 D N 4.447 124.961 120.400 0.190 0.000 2.340 104 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 104 D C 0.747 177.143 176.300 0.160 0.000 0.988 104 D CA -0.352 53.742 54.000 0.158 0.000 0.959 104 D CB 1.369 42.229 40.800 0.100 0.000 1.226 104 D HN 0.441 nan 8.370 nan 0.000 0.509 105 N N -0.976 117.802 118.700 0.130 0.000 2.277 105 N HA -0.294 4.446 4.740 -0.000 0.000 0.218 105 N C 1.449 177.022 175.510 0.106 0.000 0.498 105 N CA 2.092 55.206 53.050 0.106 0.000 3.895 105 N CB -1.184 37.355 38.487 0.087 0.000 0.804 105 N HN 0.237 nan 8.380 nan 0.000 0.289 106 V N 0.762 120.738 119.914 0.103 0.000 2.231 106 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 106 V C 1.478 177.596 176.094 0.039 0.000 1.058 106 V CA 1.997 64.316 62.300 0.032 0.000 1.022 106 V CB -0.548 31.264 31.823 -0.017 0.000 0.640 106 V HN 0.258 nan 8.190 nan 0.000 0.445 107 L N -0.688 120.598 121.223 0.105 0.000 2.479 107 L HA 0.470 4.810 4.340 -0.000 0.000 0.249 107 L C -0.260 176.743 176.870 0.223 0.000 1.178 107 L CA -0.051 54.836 54.840 0.077 0.000 0.811 107 L CB 1.166 43.140 42.059 -0.142 0.000 1.187 107 L HN 0.099 nan 8.230 nan 0.000 0.480 108 V N 0.783 120.801 119.914 0.173 0.000 2.525 108 V HA 0.216 4.336 4.120 -0.000 0.000 0.299 108 V C -0.295 175.985 176.094 0.311 0.000 1.034 108 V CA -0.863 61.589 62.300 0.253 0.000 0.863 108 V CB 1.517 33.431 31.823 0.153 0.000 0.999 108 V HN 0.918 nan 8.190 nan 0.000 0.423 109 C N 10.354 129.943 119.300 0.480 0.000 2.538 109 C HA 0.247 4.707 4.460 -0.000 0.000 0.408 109 C C -0.225 174.857 174.990 0.153 0.000 1.421 109 C CA -0.029 59.220 59.018 0.385 0.000 1.642 109 C CB 0.498 28.355 27.740 0.196 0.000 2.553 109 C HN 0.885 nan 8.230 nan 0.000 0.604 110 P HA -0.063 nan 4.420 nan 0.000 0.236 110 P C 0.089 177.267 177.300 -0.203 0.000 1.177 110 P CA 0.696 63.602 63.100 -0.323 0.000 0.773 110 P CB -0.202 31.105 31.700 -0.656 0.000 0.878 111 N N 1.370 120.018 118.700 -0.086 0.000 2.402 111 N HA -0.000 4.739 4.740 -0.000 0.000 0.259 111 N C 1.254 176.914 175.510 0.250 0.000 1.167 111 N CA 0.266 53.399 53.050 0.138 0.000 0.949 111 N CB 0.324 38.986 38.487 0.292 0.000 1.212 111 N HN -0.027 nan 8.380 nan 0.000 0.493 112 S N 2.990 118.758 115.700 0.114 0.000 2.402 112 S HA -0.216 4.254 4.470 -0.000 0.000 0.233 112 S C 1.278 175.968 174.600 0.150 0.000 1.030 112 S CA 1.118 59.345 58.200 0.045 0.000 1.003 112 S CB -0.266 62.922 63.200 -0.019 0.000 0.813 112 S HN 0.641 nan 8.310 nan 0.000 0.477 113 N N 0.453 119.238 118.700 0.141 0.000 2.375 113 N HA 0.166 4.906 4.740 -0.000 0.000 0.220 113 N C -0.435 175.146 175.510 0.118 0.000 1.170 113 N CA -0.219 52.901 53.050 0.116 0.000 0.833 113 N CB -0.204 38.332 38.487 0.082 0.000 1.069 113 N HN 0.530 nan 8.380 nan 0.000 0.479 114 C N -0.168 119.225 119.300 0.156 0.000 2.463 114 C HA 0.360 4.819 4.460 -0.000 0.000 0.380 114 C C 2.054 176.998 174.990 -0.078 0.000 1.264 114 C CA -0.843 58.180 59.018 0.008 0.000 2.161 114 C CB -0.619 27.052 27.740 -0.115 0.000 2.515 114 C HN 0.574 nan 8.230 nan 0.000 0.565 115 I N 3.580 124.076 120.570 -0.123 0.000 3.001 115 I HA -0.073 4.097 4.170 -0.000 0.000 0.268 115 I C 2.213 178.138 176.117 -0.320 0.000 1.267 115 I CA 1.499 62.699 61.300 -0.167 0.000 1.472 115 I CB 0.234 38.151 38.000 -0.140 0.000 1.089 115 I HN 0.925 nan 8.210 nan 0.000 0.468 116 S N -0.409 114.995 115.700 -0.494 0.000 2.419 116 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 116 S C 1.904 176.291 174.600 -0.356 0.000 1.016 116 S CA 0.835 58.688 58.200 -0.578 0.000 0.974 116 S CB -0.603 62.253 63.200 -0.574 0.000 0.786 116 S HN 0.526 nan 8.310 nan 0.000 0.492 117 H N 2.030 121.030 119.070 -0.116 0.000 2.326 117 H HA 0.227 4.783 4.556 -0.000 0.000 0.301 117 H C 2.670 177.956 175.328 -0.071 0.000 1.081 117 H CA 1.460 57.465 56.048 -0.071 0.000 1.334 117 H CB -0.949 28.786 29.762 -0.045 0.000 1.385 117 H HN 0.584 nan 8.280 nan 0.000 0.504 118 A N 1.456 124.302 122.820 0.044 0.000 1.929 118 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 118 A C 1.184 178.747 177.584 -0.035 0.000 1.176 118 A CA 0.642 52.681 52.037 0.004 0.000 0.628 118 A CB 0.127 19.126 19.000 -0.001 0.000 0.816 118 A HN 0.201 nan 8.150 nan 0.000 0.444 119 E N -0.105 120.045 120.200 -0.084 0.000 2.280 119 E HA 0.295 4.645 4.350 -0.000 0.000 0.264 119 E C -2.393 174.153 176.600 -0.090 0.000 1.064 119 E CA -2.210 54.135 56.400 -0.092 0.000 0.900 119 E CB 0.171 29.793 29.700 -0.129 0.000 1.123 119 E HN 0.131 nan 8.360 nan 0.000 0.418 120 P HA 0.057 nan 4.420 nan 0.000 0.226 120 P C -0.418 176.853 177.300 -0.047 0.000 1.783 120 P CA 0.087 63.160 63.100 -0.044 0.000 0.980 120 P CB -0.335 31.349 31.700 -0.026 0.000 1.967 121 V N -2.142 117.726 119.914 -0.077 0.000 3.078 121 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 121 V C -0.146 175.927 176.094 -0.034 0.000 1.138 121 V CA -1.016 61.252 62.300 -0.054 0.000 1.007 121 V CB 1.925 33.679 31.823 -0.115 0.000 1.045 121 V HN 0.049 nan 8.190 nan 0.000 0.432 122 S N 2.169 117.887 115.700 0.030 0.000 2.562 122 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 122 S C 0.440 175.082 174.600 0.070 0.000 1.281 122 S CA -0.066 58.161 58.200 0.044 0.000 1.045 122 S CB 1.203 64.436 63.200 0.054 0.000 0.962 122 S HN 1.448 nan 8.310 nan 0.000 0.503 123 S N 1.927 117.656 115.700 0.049 0.000 2.576 123 S HA 0.478 4.948 4.470 -0.000 0.000 0.272 123 S C 0.011 174.590 174.600 -0.035 0.000 1.352 123 S CA -0.528 57.676 58.200 0.006 0.000 1.021 123 S CB 0.839 64.109 63.200 0.117 0.000 0.887 123 S HN 0.628 nan 8.310 nan 0.000 0.542 124 S N 1.037 116.537 115.700 -0.334 0.000 2.563 124 S HA 0.668 5.138 4.470 -0.000 0.000 0.279 124 S C -1.881 172.352 174.600 -0.612 0.000 1.155 124 S CA -0.809 57.228 58.200 -0.272 0.000 0.928 124 S CB 0.183 63.275 63.200 -0.179 0.000 1.107 124 S HN 0.613 nan 8.310 nan 0.000 0.462 125 F N 1.946 121.909 119.950 0.022 0.000 2.588 125 F HA 0.778 5.305 4.527 -0.000 0.000 0.310 125 F C 0.344 176.145 175.800 0.002 0.000 1.082 125 F CA -0.810 57.202 58.000 0.018 0.000 0.929 125 F CB 1.942 40.959 39.000 0.029 0.000 1.254 125 F HN 0.694 nan 8.300 nan 0.000 0.455 126 A N 1.567 124.488 122.820 0.169 0.000 2.301 126 A HA 0.687 5.007 4.320 -0.000 0.000 0.298 126 A C -0.864 176.779 177.584 0.098 0.000 1.185 126 A CA -0.591 51.500 52.037 0.091 0.000 0.830 126 A CB 0.502 19.527 19.000 0.042 0.000 1.112 126 A HN 0.566 nan 8.150 nan 0.000 0.508 127 V N 3.622 123.579 119.914 0.072 0.000 2.368 127 V HA 0.380 4.500 4.120 -0.000 0.000 0.266 127 V C 0.530 176.649 176.094 0.042 0.000 1.045 127 V CA -0.207 62.127 62.300 0.055 0.000 0.899 127 V CB 0.506 32.362 31.823 0.056 0.000 1.006 127 V HN 0.902 nan 8.190 nan 0.000 0.470 128 R N 3.931 124.453 120.500 0.036 0.000 2.387 128 R HA 0.385 4.725 4.340 -0.000 0.000 0.314 128 R C -0.028 176.287 176.300 0.025 0.000 0.958 128 R CA -0.728 55.387 56.100 0.026 0.000 0.846 128 R CB 1.032 31.343 30.300 0.018 0.000 1.147 128 R HN 0.591 nan 8.270 nan 0.000 0.447 129 K N 4.131 124.544 120.400 0.021 0.000 2.111 129 K HA 0.042 4.362 4.320 -0.000 0.000 0.249 129 K C -0.021 176.587 176.600 0.013 0.000 1.157 129 K CA -0.024 56.275 56.287 0.019 0.000 1.048 129 K CB 0.231 32.741 32.500 0.016 0.000 1.498 129 K HN 0.423 nan 8.250 nan 0.000 0.344 130 R N 2.832 123.340 120.500 0.013 0.000 4.556 130 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 130 R C -0.452 175.852 176.300 0.006 0.000 1.791 130 R CA -0.037 56.068 56.100 0.008 0.000 1.526 130 R CB -0.511 29.793 30.300 0.007 0.000 1.410 130 R HN 0.623 nan 8.270 nan 0.000 0.826 131 A N 2.463 125.286 122.820 0.005 0.000 1.984 131 A HA -0.251 4.069 4.320 -0.000 0.000 0.335 131 A C 0.514 178.098 177.584 0.001 0.000 0.768 131 A CA 1.745 53.784 52.037 0.002 0.000 1.493 131 A CB -0.810 18.191 19.000 0.001 0.000 0.622 131 A HN 1.130 nan 8.150 nan 0.000 0.227 132 N N -0.304 118.395 118.700 -0.001 0.000 2.941 132 N HA -0.127 4.613 4.740 -0.000 0.000 0.166 132 N C -0.530 174.977 175.510 -0.005 0.000 1.104 132 N CA 1.435 54.484 53.050 -0.002 0.000 1.235 132 N CB -0.528 37.959 38.487 0.000 0.000 0.994 132 N HN 1.779 nan 8.380 nan 0.000 0.575 133 D N -0.825 119.574 120.400 -0.003 0.000 9.398 133 D HA -0.093 4.547 4.640 -0.000 0.000 0.336 133 D C -0.829 175.480 176.300 0.015 0.000 2.829 133 D CA 0.006 54.003 54.000 -0.005 0.000 2.365 133 D CB -0.713 40.076 40.800 -0.020 0.000 1.336 133 D HN 0.077 nan 8.370 nan 0.000 0.925 134 I N 0.607 121.197 120.570 0.033 0.000 2.529 134 I HA 0.504 4.674 4.170 -0.000 0.000 0.284 134 I C 0.934 177.092 176.117 0.068 0.000 1.082 134 I CA -0.045 61.295 61.300 0.066 0.000 1.406 134 I CB 0.895 38.975 38.000 0.133 0.000 1.405 134 I HN 0.596 nan 8.210 nan 0.000 0.548 135 A N 7.808 130.654 122.820 0.044 0.000 2.331 135 A HA 0.810 5.130 4.320 -0.000 0.000 0.320 135 A C -0.789 176.816 177.584 0.035 0.000 1.138 135 A CA -0.542 51.517 52.037 0.036 0.000 0.790 135 A CB 0.884 19.894 19.000 0.017 0.000 1.206 135 A HN 0.673 nan 8.150 nan 0.000 0.470 136 L N 2.145 123.396 121.223 0.046 0.000 2.333 136 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 136 L C 0.078 177.064 176.870 0.194 0.000 1.004 136 L CA -0.465 54.429 54.840 0.089 0.000 0.820 136 L CB 1.914 43.939 42.059 -0.057 0.000 1.247 136 L HN 0.753 nan 8.230 nan 0.000 0.416 137 K N 2.988 123.512 120.400 0.207 0.000 2.339 137 K HA 0.310 4.630 4.320 -0.000 0.000 0.264 137 K C -0.765 175.967 176.600 0.221 0.000 0.986 137 K CA -0.558 55.824 56.287 0.158 0.000 0.866 137 K CB 1.567 34.093 32.500 0.043 0.000 1.103 137 K HN 0.690 nan 8.250 nan 0.000 0.441 138 C N 5.453 124.904 119.300 0.252 0.000 2.651 138 C HA 0.071 4.531 4.460 -0.000 0.000 0.410 138 C C 1.817 176.734 174.990 -0.121 0.000 1.372 138 C CA -0.000 59.007 59.018 -0.019 0.000 1.707 138 C CB -0.487 27.316 27.740 0.106 0.000 2.501 138 C HN 1.108 nan 8.230 nan 0.000 0.598 139 K N 3.356 123.584 120.400 -0.285 0.000 2.218 139 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 139 K C 0.672 177.016 176.600 -0.427 0.000 1.046 139 K CA 2.106 58.172 56.287 -0.367 0.000 0.933 139 K CB -0.072 32.109 32.500 -0.533 0.000 0.728 139 K HN 0.898 nan 8.250 nan 0.000 0.454 140 Y N -0.031 120.186 120.300 -0.138 0.000 2.226 140 Y HA -0.127 4.423 4.550 -0.000 0.000 0.275 140 Y C 2.718 178.585 175.900 -0.055 0.000 1.087 140 Y CA 0.993 59.033 58.100 -0.099 0.000 1.086 140 Y CB -0.884 37.497 38.460 -0.131 0.000 1.026 140 Y HN 0.299 nan 8.280 nan 0.000 0.484 141 C N 0.326 119.714 119.300 0.148 0.000 2.449 141 C HA 0.035 4.495 4.460 -0.000 0.000 0.283 141 C C 1.104 176.135 174.990 0.067 0.000 1.453 141 C CA 0.409 59.491 59.018 0.107 0.000 1.779 141 C CB -1.478 26.347 27.740 0.140 0.000 1.779 141 C HN 0.733 nan 8.230 nan 0.000 0.546 142 E N -0.514 119.710 120.200 0.039 0.000 3.547 142 E HA -0.228 4.122 4.350 -0.000 0.000 0.300 142 E C -0.206 176.379 176.600 -0.025 0.000 0.857 142 E CA 1.028 57.428 56.400 -0.001 0.000 1.039 142 E CB -1.123 28.569 29.700 -0.013 0.000 1.524 142 E HN 0.793 nan 8.360 nan 0.000 0.457 143 K N 1.368 121.758 120.400 -0.017 0.000 2.174 143 K HA 0.250 4.570 4.320 -0.000 0.000 0.275 143 K C 0.234 176.584 176.600 -0.417 0.000 1.015 143 K CA -0.104 56.062 56.287 -0.202 0.000 0.933 143 K CB 0.771 33.176 32.500 -0.158 0.000 1.025 143 K HN 0.161 nan 8.250 nan 0.000 0.463 144 E N 2.460 122.314 120.200 -0.577 0.000 2.195 144 E HA 0.456 4.806 4.350 -0.000 0.000 0.271 144 E C -1.099 175.038 176.600 -0.773 0.000 0.923 144 E CA -0.757 55.352 56.400 -0.486 0.000 0.790 144 E CB 0.988 30.586 29.700 -0.170 0.000 1.155 144 E HN 0.241 nan 8.360 nan 0.000 0.402 145 F N 0.472 120.449 119.950 0.047 0.000 2.611 145 F HA 0.392 4.920 4.527 0.000 0.000 0.324 145 F C 0.314 176.110 175.800 -0.006 0.000 1.061 145 F CA -1.232 56.779 58.000 0.018 0.000 0.954 145 F CB 1.955 40.962 39.000 0.013 0.000 1.301 145 F HN 0.549 nan 8.300 nan 0.000 0.482 146 S N -0.053 115.759 115.700 0.186 0.000 2.548 146 S HA 0.088 4.558 4.470 -0.000 0.000 0.277 146 S C 1.036 175.703 174.600 0.111 0.000 1.315 146 S CA -0.387 57.880 58.200 0.111 0.000 1.050 146 S CB 0.551 63.801 63.200 0.084 0.000 0.918 146 S HN 0.789 nan 8.310 nan 0.000 0.497 147 H N 4.035 123.087 119.070 -0.030 0.000 2.325 147 H HA -0.203 4.353 4.556 -0.000 0.000 0.293 147 H C 1.328 176.603 175.328 -0.088 0.000 1.106 147 H CA 2.811 58.806 56.048 -0.088 0.000 1.247 147 H CB -0.779 28.914 29.762 -0.115 0.000 1.359 147 H HN 0.837 nan 8.280 nan 0.000 0.488 148 N N -0.371 118.412 118.700 0.137 0.000 2.247 148 N HA -0.141 4.599 4.740 -0.000 0.000 0.189 148 N C 1.975 177.513 175.510 0.047 0.000 1.009 148 N CA 1.363 54.443 53.050 0.049 0.000 0.872 148 N CB -0.236 38.257 38.487 0.009 0.000 0.980 148 N HN 0.260 nan 8.380 nan 0.000 0.436 149 V N -0.388 119.552 119.914 0.043 0.000 3.523 149 V HA 0.170 4.290 4.120 -0.000 0.000 0.255 149 V C 0.181 176.237 176.094 -0.064 0.000 1.226 149 V CA 0.104 62.404 62.300 0.001 0.000 1.092 149 V CB 0.249 32.085 31.823 0.021 0.000 0.817 149 V HN -0.039 nan 8.190 nan 0.000 0.458 150 V N 4.069 123.924 119.914 -0.097 0.000 2.324 150 V HA 0.100 4.220 4.120 -0.000 0.000 0.244 150 V C 0.599 176.593 176.094 -0.167 0.000 1.144 150 V CA -0.158 62.007 62.300 -0.225 0.000 1.158 150 V CB -0.406 31.165 31.823 -0.420 0.000 1.254 150 V HN 0.274 nan 8.190 nan 0.000 0.492 151 L N 3.775 124.934 121.223 -0.107 0.000 2.472 151 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 151 L C 0.744 177.583 176.870 -0.052 0.000 1.254 151 L CA 0.961 55.767 54.840 -0.056 0.000 0.823 151 L CB 0.078 42.111 42.059 -0.043 0.000 1.096 151 L HN 0.639 nan 8.230 nan 0.000 0.521 152 A N 0.371 123.174 122.820 -0.029 0.000 2.355 152 A HA 0.670 4.989 4.320 -0.000 0.000 0.324 152 A C -0.356 177.216 177.584 -0.019 0.000 1.117 152 A CA -0.817 51.204 52.037 -0.027 0.000 0.785 152 A CB 0.633 19.601 19.000 -0.052 0.000 1.254 152 A HN 0.817 nan 8.150 nan 0.000 0.453 153 N N 0.000 118.697 118.700 -0.004 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 153 N CB 0.000 38.497 38.487 0.017 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667