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 3k7s_1_B DATA FIRST_RESID 2 DATA SEQUENCE TRRVAIGTDH PAFAIHENLI LYVKEAGDEF VPVYCGPKTA ESVDYPDFAS DATA SEQUENCE RVAEMVARKE VEFGVLACGS GIGMSIAANK VPGVRAALCH DHYTAAMSRI DATA SEQUENCE HNDANIVCVG ERTTGVEVIR EIIITFLQTP FSGEERHVRR IEKIRAIEAS DATA SEQUENCE H 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.669 174.700 -0.051 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 3 R N 2.412 122.876 120.500 -0.061 0.000 2.371 3 R HA 0.503 4.842 4.340 -0.000 0.000 0.312 3 R C -0.231 176.182 176.300 0.188 0.000 0.980 3 R CA -0.824 55.299 56.100 0.039 0.000 0.867 3 R CB 1.784 32.079 30.300 -0.008 0.000 1.163 3 R HN 0.360 nan 8.270 nan 0.000 0.492 4 R N 1.371 121.965 120.500 0.156 0.000 2.441 4 R HA 0.371 4.711 4.340 -0.000 0.000 0.284 4 R C -0.423 176.032 176.300 0.258 0.000 1.070 4 R CA -0.460 55.747 56.100 0.178 0.000 1.047 4 R CB 1.365 31.729 30.300 0.106 0.000 1.016 4 R HN 0.198 nan 8.270 nan 0.000 0.477 5 V N 2.498 122.569 119.914 0.263 0.000 2.398 5 V HA 0.339 4.458 4.120 -0.000 0.000 0.282 5 V C -0.087 176.124 176.094 0.196 0.000 1.014 5 V CA -0.991 61.480 62.300 0.285 0.000 0.838 5 V CB 1.424 33.424 31.823 0.296 0.000 1.018 5 V HN 0.932 nan 8.190 nan 0.000 0.432 6 A N 6.424 129.345 122.820 0.168 0.000 2.401 6 A HA 0.777 5.097 4.320 -0.000 0.000 0.259 6 A C -0.338 177.319 177.584 0.121 0.000 1.103 6 A CA -0.011 52.101 52.037 0.125 0.000 0.789 6 A CB 0.140 19.197 19.000 0.094 0.000 1.035 6 A HN 0.783 nan 8.150 nan 0.000 0.491 7 I N 1.859 122.500 120.570 0.118 0.000 2.433 7 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 7 I C 0.613 176.764 176.117 0.056 0.000 1.001 7 I CA -0.313 61.066 61.300 0.133 0.000 1.119 7 I CB 2.363 40.516 38.000 0.254 0.000 1.289 7 I HN 0.718 nan 8.210 nan 0.000 0.438 8 G N 2.828 111.667 108.800 0.064 0.000 2.620 8 G HA2 0.735 4.694 3.960 -0.000 0.000 0.301 8 G HA3 0.735 4.694 3.960 -0.000 0.000 0.301 8 G C -0.906 174.015 174.900 0.035 0.000 1.347 8 G CA -0.420 44.700 45.100 0.033 0.000 0.971 8 G HN 0.595 nan 8.290 nan 0.000 0.488 9 T N -1.432 113.077 114.554 -0.074 0.000 2.838 9 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 9 T C -0.782 173.792 174.700 -0.210 0.000 1.113 9 T CA -0.578 61.485 62.100 -0.062 0.000 1.008 9 T CB 2.415 71.299 68.868 0.027 0.000 1.259 9 T HN 0.634 nan 8.240 nan 0.000 0.520 10 D N -1.011 119.337 120.400 -0.086 0.000 2.589 10 D HA 0.243 4.883 4.640 -0.000 0.000 0.268 10 D C 1.607 177.874 176.300 -0.056 0.000 1.182 10 D CA -0.417 53.542 54.000 -0.068 0.000 1.087 10 D CB -0.225 40.627 40.800 0.086 0.000 1.186 10 D HN 0.824 nan 8.370 nan 0.000 0.620 11 H N -1.290 117.785 119.070 0.008 0.000 2.321 11 H HA -0.013 4.542 4.556 -0.000 0.000 0.300 11 H C -1.175 174.204 175.328 0.086 0.000 1.087 11 H CA 1.490 57.554 56.048 0.027 0.000 1.319 11 H CB -2.494 27.270 29.762 0.002 0.000 1.379 11 H HN 0.279 nan 8.280 nan 0.000 0.501 12 P HA -0.020 nan 4.420 nan 0.000 0.218 12 P C 1.321 178.622 177.300 0.001 0.000 1.149 12 P CA 1.912 64.966 63.100 -0.075 0.000 0.817 12 P CB -0.170 31.437 31.700 -0.155 0.000 0.785 13 A N -1.470 121.344 122.820 -0.010 0.000 2.218 13 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 13 A C 1.819 179.455 177.584 0.086 0.000 1.168 13 A CA -0.136 51.914 52.037 0.022 0.000 0.804 13 A CB -1.522 17.477 19.000 -0.002 0.000 0.834 13 A HN 0.084 nan 8.150 nan 0.000 0.482 14 F N 1.434 121.384 119.950 -0.001 0.000 2.161 14 F HA -0.166 4.361 4.527 -0.001 0.000 0.300 14 F C 2.290 178.170 175.800 0.132 0.000 1.089 14 F CA 1.209 59.233 58.000 0.040 0.000 1.282 14 F CB -0.264 38.729 39.000 -0.012 0.000 1.010 14 F HN 0.257 nan 8.300 nan 0.000 0.485 15 A N 0.843 123.690 122.820 0.046 0.000 2.024 15 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 15 A C 1.975 179.459 177.584 -0.168 0.000 1.164 15 A CA 1.760 53.761 52.037 -0.060 0.000 0.643 15 A CB -1.356 17.664 19.000 0.033 0.000 0.806 15 A HN 0.675 nan 8.150 nan 0.000 0.451 16 I N -3.597 116.890 120.570 -0.138 0.000 3.927 16 I HA 0.181 4.351 4.170 -0.000 0.000 0.332 16 I C 1.642 177.605 176.117 -0.257 0.000 1.485 16 I CA 0.221 61.411 61.300 -0.184 0.000 1.131 16 I CB -0.373 37.574 38.000 -0.089 0.000 1.092 16 I HN 0.422 nan 8.210 nan 0.000 0.410 17 H N 1.633 120.481 119.070 -0.370 0.000 2.421 17 H HA -0.079 4.477 4.556 -0.000 0.000 0.298 17 H C 1.131 176.177 175.328 -0.470 0.000 1.087 17 H CA 1.821 57.635 56.048 -0.390 0.000 1.330 17 H CB -0.255 29.219 29.762 -0.481 0.000 1.388 17 H HN 0.571 nan 8.280 nan 0.000 0.526 18 E N 0.804 120.318 120.200 -1.144 0.000 2.150 18 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 18 E C 2.075 178.326 176.600 -0.583 0.000 0.985 18 E CA 0.428 56.328 56.400 -0.833 0.000 0.814 18 E CB 0.045 29.296 29.700 -0.747 0.000 0.752 18 E HN 0.635 nan 8.360 nan 0.000 0.466 19 N N 1.008 119.354 118.700 -0.590 0.000 2.069 19 N HA -0.157 4.582 4.740 -0.000 0.000 0.191 19 N C 2.079 176.916 175.510 -1.121 0.000 1.031 19 N CA 0.993 53.530 53.050 -0.855 0.000 0.852 19 N CB -0.178 37.916 38.487 -0.655 0.000 1.018 19 N HN 0.138 nan 8.380 nan 0.000 0.423 20 L N 1.162 122.024 121.223 -0.601 0.000 2.046 20 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 20 L C 2.358 179.095 176.870 -0.221 0.000 1.077 20 L CA 0.962 55.619 54.840 -0.306 0.000 0.747 20 L CB -0.505 41.499 42.059 -0.092 0.000 0.896 20 L HN 0.140 nan 8.230 nan 0.000 0.432 21 I N -0.314 120.112 120.570 -0.240 0.000 2.163 21 I HA -0.320 3.849 4.170 -0.000 0.000 0.243 21 I C 2.528 178.564 176.117 -0.135 0.000 1.085 21 I CA 1.178 62.393 61.300 -0.141 0.000 1.347 21 I CB -0.255 37.640 38.000 -0.174 0.000 1.044 21 I HN 0.220 nan 8.210 nan 0.000 0.408 22 L N 0.098 121.171 121.223 -0.249 0.000 2.046 22 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 22 L C 2.395 179.264 176.870 -0.002 0.000 1.077 22 L CA 2.002 56.747 54.840 -0.159 0.000 0.747 22 L CB -0.801 41.121 42.059 -0.230 0.000 0.896 22 L HN 0.147 nan 8.230 nan 0.000 0.432 23 Y N -0.964 119.302 120.300 -0.056 0.000 2.242 23 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 23 Y C 2.647 178.507 175.900 -0.067 0.000 1.137 23 Y CA 0.881 58.945 58.100 -0.060 0.000 1.181 23 Y CB -1.457 36.960 38.460 -0.071 0.000 0.989 23 Y HN 0.012 nan 8.280 nan 0.000 0.527 24 V N 0.384 120.349 119.914 0.085 0.000 2.295 24 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 24 V C 2.231 178.369 176.094 0.073 0.000 1.049 24 V CA 2.079 64.396 62.300 0.029 0.000 1.024 24 V CB -0.591 31.268 31.823 0.060 0.000 0.648 24 V HN 0.329 nan 8.190 nan 0.000 0.447 25 K N -0.280 120.176 120.400 0.093 0.000 2.103 25 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 25 K C 2.109 178.779 176.600 0.117 0.000 1.048 25 K CA 1.592 57.949 56.287 0.116 0.000 0.930 25 K CB -0.213 32.329 32.500 0.071 0.000 0.716 25 K HN 0.535 nan 8.250 nan 0.000 0.444 26 E N 0.321 120.577 120.200 0.094 0.000 2.204 26 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 26 E C 1.866 178.506 176.600 0.065 0.000 0.990 26 E CA 0.728 57.176 56.400 0.080 0.000 0.821 26 E CB -0.033 29.719 29.700 0.087 0.000 0.750 26 E HN 0.338 nan 8.360 nan 0.000 0.477 27 A N 0.995 123.835 122.820 0.034 0.000 2.067 27 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 27 A C 1.088 178.821 177.584 0.249 0.000 1.158 27 A CA 1.271 53.292 52.037 -0.025 0.000 0.661 27 A CB 0.033 18.761 19.000 -0.453 0.000 0.801 27 A HN 0.294 nan 8.150 nan 0.000 0.452 28 G N -1.962 107.051 108.800 0.355 0.000 2.352 28 G HA2 0.271 4.231 3.960 -0.000 0.000 0.303 28 G HA3 0.271 4.231 3.960 -0.000 0.000 0.303 28 G C -0.550 174.498 174.900 0.246 0.000 1.593 28 G CA 0.035 45.328 45.100 0.322 0.000 0.963 28 G HN -0.102 nan 8.290 nan 0.000 0.685 29 D N 0.287 120.754 120.400 0.112 0.000 2.221 29 D HA -0.116 4.523 4.640 -0.000 0.000 0.204 29 D C 2.358 178.668 176.300 0.017 0.000 0.982 29 D CA 1.513 55.551 54.000 0.063 0.000 0.857 29 D CB 0.218 41.037 40.800 0.032 0.000 0.934 29 D HN 0.723 nan 8.370 nan 0.000 0.475 30 E N 0.493 120.644 120.200 -0.082 0.000 2.347 30 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 30 E C 0.074 176.515 176.600 -0.265 0.000 1.008 30 E CA 0.135 56.405 56.400 -0.216 0.000 0.852 30 E CB -0.457 29.036 29.700 -0.346 0.000 0.783 30 E HN 0.170 nan 8.360 nan 0.000 0.505 31 F N 1.568 121.560 119.950 0.071 0.000 2.421 31 F HA 0.231 4.758 4.527 0.000 0.000 0.358 31 F C 0.096 175.944 175.800 0.080 0.000 1.115 31 F CA -0.659 57.395 58.000 0.090 0.000 1.160 31 F CB 1.395 40.446 39.000 0.085 0.000 1.123 31 F HN -0.305 nan 8.300 nan 0.000 0.508 32 V N 6.423 126.482 119.914 0.241 0.000 2.334 32 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 32 V C -2.069 174.132 176.094 0.177 0.000 1.016 32 V CA -2.003 60.396 62.300 0.165 0.000 0.832 32 V CB 1.278 33.166 31.823 0.108 0.000 0.999 32 V HN 0.472 nan 8.190 nan 0.000 0.439 33 P HA 0.201 nan 4.420 nan 0.000 0.276 33 P C -0.725 176.663 177.300 0.147 0.000 1.230 33 P CA -0.046 63.144 63.100 0.150 0.000 0.776 33 P CB 1.443 33.213 31.700 0.116 0.000 0.888 34 V N 5.097 125.105 119.914 0.158 0.000 2.305 34 V HA 0.124 4.243 4.120 -0.000 0.000 0.275 34 V C -0.309 175.891 176.094 0.177 0.000 1.020 34 V CA -0.775 61.613 62.300 0.147 0.000 0.811 34 V CB 0.282 32.171 31.823 0.110 0.000 1.031 34 V HN 0.437 nan 8.190 nan 0.000 0.439 35 Y N 4.205 124.555 120.300 0.082 0.000 2.436 35 Y HA 0.228 4.778 4.550 -0.000 0.000 0.336 35 Y C 0.848 176.808 175.900 0.099 0.000 1.049 35 Y CA -0.313 57.842 58.100 0.092 0.000 1.294 35 Y CB 0.889 39.413 38.460 0.107 0.000 1.179 35 Y HN 0.652 nan 8.280 nan 0.000 0.520 36 C N 5.156 124.169 119.300 -0.479 0.000 3.255 36 C HA 0.439 4.899 4.460 -0.000 0.000 0.282 36 C C 1.335 176.100 174.990 -0.375 0.000 1.441 36 C CA -0.117 58.714 59.018 -0.311 0.000 1.785 36 C CB -0.917 26.782 27.740 -0.067 0.000 2.583 36 C HN 1.092 nan 8.230 nan 0.000 0.615 37 G N 1.685 109.791 108.800 -1.158 0.000 2.525 37 G HA2 0.519 4.479 3.960 -0.000 0.000 0.287 37 G HA3 0.519 4.479 3.960 -0.000 0.000 0.287 37 G C -2.739 171.880 174.900 -0.467 0.000 1.350 37 G CA -0.643 43.997 45.100 -0.766 0.000 1.039 37 G HN 0.092 nan 8.290 nan 0.000 0.513 38 P HA 0.210 nan 4.420 nan 0.000 0.269 38 P C 0.103 177.441 177.300 0.063 0.000 1.215 38 P CA -0.052 62.926 63.100 -0.204 0.000 0.780 38 P CB 0.922 32.410 31.700 -0.354 0.000 0.898 39 K N -0.257 120.153 120.400 0.018 0.000 2.379 39 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 39 K C 0.826 177.345 176.600 -0.135 0.000 1.031 39 K CA 0.665 57.008 56.287 0.093 0.000 1.037 39 K CB 0.086 32.641 32.500 0.090 0.000 0.824 39 K HN 0.624 nan 8.250 nan 0.000 0.516 40 T N -4.050 110.172 114.554 -0.553 0.000 2.864 40 T HA 0.526 4.876 4.350 -0.000 0.000 0.289 40 T C 0.590 174.435 174.700 -1.424 0.000 1.082 40 T CA -0.809 60.797 62.100 -0.824 0.000 1.009 40 T CB 1.912 70.575 68.868 -0.342 0.000 1.234 40 T HN -0.091 nan 8.240 nan 0.000 0.526 41 A N -0.065 122.178 122.820 -0.961 0.000 2.251 41 A HA 0.250 4.569 4.320 -0.000 0.000 0.209 41 A C 0.886 178.340 177.584 -0.216 0.000 1.187 41 A CA -0.043 51.681 52.037 -0.521 0.000 0.823 41 A CB -0.949 18.011 19.000 -0.066 0.000 0.846 41 A HN 0.897 nan 8.150 nan 0.000 0.486 42 E N 0.411 120.471 120.200 -0.233 0.000 2.383 42 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 42 E C 0.016 176.525 176.600 -0.151 0.000 1.050 42 E CA -0.104 56.206 56.400 -0.150 0.000 0.896 42 E CB 0.415 30.040 29.700 -0.125 0.000 0.982 42 E HN 0.066 nan 8.360 nan 0.000 0.424 43 S N 1.670 117.216 115.700 -0.256 0.000 2.626 43 S HA 0.080 4.550 4.470 -0.000 0.000 0.303 43 S C 0.052 174.554 174.600 -0.164 0.000 1.256 43 S CA -0.115 57.779 58.200 -0.509 0.000 1.069 43 S CB -0.411 62.473 63.200 -0.526 0.000 0.807 43 S HN 0.576 nan 8.310 nan 0.000 0.500 44 V N 2.157 122.103 119.914 0.053 0.000 3.156 44 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 44 V C -1.082 175.169 176.094 0.262 0.000 1.208 44 V CA -1.193 61.226 62.300 0.198 0.000 1.063 44 V CB 1.906 33.939 31.823 0.350 0.000 1.098 44 V HN 0.637 nan 8.190 nan 0.000 0.452 45 D N 0.711 121.238 120.400 0.210 0.000 2.329 45 D HA 0.324 4.964 4.640 -0.000 0.000 0.232 45 D C 0.592 176.973 176.300 0.136 0.000 1.088 45 D CA -0.097 53.958 54.000 0.092 0.000 0.835 45 D CB 1.293 42.057 40.800 -0.061 0.000 1.078 45 D HN 0.818 nan 8.370 nan 0.000 0.495 46 Y N 2.607 123.024 120.300 0.194 0.000 2.181 46 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 46 Y C -1.104 174.888 175.900 0.153 0.000 1.179 46 Y CA 0.960 59.169 58.100 0.182 0.000 1.179 46 Y CB -2.053 36.461 38.460 0.090 0.000 0.973 46 Y HN 0.281 nan 8.280 nan 0.000 0.519 47 P HA -0.091 nan 4.420 nan 0.000 0.220 47 P C 0.909 178.164 177.300 -0.076 0.000 1.148 47 P CA 1.916 64.926 63.100 -0.149 0.000 0.803 47 P CB 0.040 31.565 31.700 -0.292 0.000 0.782 48 D N -1.194 119.132 120.400 -0.124 0.000 2.117 48 D HA -0.127 4.512 4.640 -0.000 0.000 0.197 48 D C 1.647 177.751 176.300 -0.326 0.000 0.987 48 D CA 1.245 55.090 54.000 -0.259 0.000 0.829 48 D CB -0.642 39.922 40.800 -0.392 0.000 0.961 48 D HN 0.224 nan 8.370 nan 0.000 0.460 49 F N 1.064 121.010 119.950 -0.005 0.000 2.335 49 F HA 0.147 4.674 4.527 -0.000 0.000 0.296 49 F C 2.457 178.266 175.800 0.014 0.000 1.091 49 F CA 0.427 58.427 58.000 -0.001 0.000 1.399 49 F CB -0.529 38.477 39.000 0.010 0.000 1.067 49 F HN -0.120 nan 8.300 nan 0.000 0.520 50 A N -0.609 122.333 122.820 0.202 0.000 1.883 50 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 50 A C 2.395 180.019 177.584 0.067 0.000 1.186 50 A CA 2.193 54.311 52.037 0.135 0.000 0.624 50 A CB -1.290 17.806 19.000 0.160 0.000 0.822 50 A HN 0.323 nan 8.150 nan 0.000 0.444 51 S N -0.804 114.910 115.700 0.022 0.000 2.353 51 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 51 S C 2.211 176.800 174.600 -0.019 0.000 1.035 51 S CA 1.485 59.677 58.200 -0.014 0.000 1.025 51 S CB -0.393 62.775 63.200 -0.053 0.000 0.902 51 S HN 0.596 nan 8.310 nan 0.000 0.440 52 R N 0.029 120.504 120.500 -0.043 0.000 2.122 52 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 52 R C 2.303 178.607 176.300 0.006 0.000 1.129 52 R CA 2.024 58.102 56.100 -0.037 0.000 0.925 52 R CB -1.067 29.201 30.300 -0.053 0.000 0.850 52 R HN 0.374 nan 8.270 nan 0.000 0.431 53 V N 0.818 120.755 119.914 0.038 0.000 2.343 53 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 53 V C 2.481 178.603 176.094 0.046 0.000 1.051 53 V CA 1.918 64.249 62.300 0.052 0.000 1.036 53 V CB -0.790 31.077 31.823 0.073 0.000 0.654 53 V HN 0.465 nan 8.190 nan 0.000 0.451 54 A N -0.397 122.448 122.820 0.042 0.000 1.908 54 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 54 A C 2.200 179.798 177.584 0.023 0.000 1.181 54 A CA 1.732 53.791 52.037 0.037 0.000 0.627 54 A CB -0.439 18.581 19.000 0.034 0.000 0.818 54 A HN 0.531 nan 8.150 nan 0.000 0.445 55 E N -0.321 119.887 120.200 0.012 0.000 2.077 55 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 55 E C 2.071 178.675 176.600 0.006 0.000 0.989 55 E CA 1.419 57.821 56.400 0.003 0.000 0.800 55 E CB -0.455 29.240 29.700 -0.008 0.000 0.746 55 E HN 0.745 nan 8.360 nan 0.000 0.452 56 M N 0.175 119.782 119.600 0.013 0.000 2.117 56 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 56 M C 2.445 178.754 176.300 0.016 0.000 1.065 56 M CA 1.135 56.445 55.300 0.016 0.000 1.114 56 M CB -0.277 32.339 32.600 0.027 0.000 1.361 56 M HN -0.063 nan 8.290 nan 0.000 0.408 57 V N 0.238 120.167 119.914 0.024 0.000 2.307 57 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 57 V C 2.634 178.727 176.094 -0.001 0.000 1.045 57 V CA 1.972 64.282 62.300 0.016 0.000 1.024 57 V CB -1.202 30.645 31.823 0.041 0.000 0.651 57 V HN 0.522 nan 8.190 nan 0.000 0.449 58 A N 0.137 122.959 122.820 0.005 0.000 1.908 58 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 58 A C 2.204 179.784 177.584 -0.007 0.000 1.181 58 A CA 1.791 53.827 52.037 -0.001 0.000 0.627 58 A CB -0.460 18.541 19.000 0.003 0.000 0.818 58 A HN 0.547 nan 8.150 nan 0.000 0.445 59 R N -0.793 119.704 120.500 -0.005 0.000 2.363 59 R HA 0.099 4.439 4.340 -0.000 0.000 0.236 59 R C -0.186 176.107 176.300 -0.011 0.000 0.966 59 R CA 0.020 56.115 56.100 -0.007 0.000 1.100 59 R CB 0.182 30.480 30.300 -0.005 0.000 1.125 59 R HN 0.294 nan 8.270 nan 0.000 0.514 60 K N -0.163 120.226 120.400 -0.017 0.000 3.088 60 K HA -0.285 4.035 4.320 -0.000 0.000 0.273 60 K C 0.497 177.086 176.600 -0.019 0.000 1.111 60 K CA 1.022 57.293 56.287 -0.027 0.000 0.803 60 K CB -1.357 31.125 32.500 -0.029 0.000 1.226 60 K HN 0.490 nan 8.250 nan 0.000 0.485 61 E N 0.683 120.879 120.200 -0.008 0.000 2.158 61 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 61 E C 0.792 177.398 176.600 0.010 0.000 0.982 61 E CA 1.179 57.581 56.400 0.003 0.000 0.823 61 E CB 0.453 30.158 29.700 0.009 0.000 0.766 61 E HN 0.314 nan 8.360 nan 0.000 0.468 62 V N -2.288 117.632 119.914 0.010 0.000 3.007 62 V HA 0.294 4.414 4.120 -0.000 0.000 0.311 62 V C 0.597 176.674 176.094 -0.029 0.000 1.120 62 V CA -0.808 61.506 62.300 0.023 0.000 0.980 62 V CB 1.821 33.687 31.823 0.072 0.000 1.033 62 V HN 0.023 nan 8.190 nan 0.000 0.429 63 E N 0.926 121.081 120.200 -0.075 0.000 2.107 63 E HA 0.113 4.462 4.350 -0.000 0.000 0.191 63 E C -0.391 175.936 176.600 -0.455 0.000 0.982 63 E CA 1.039 57.239 56.400 -0.332 0.000 0.809 63 E CB 0.181 29.596 29.700 -0.475 0.000 0.756 63 E HN 0.667 nan 8.360 nan 0.000 0.459 64 F N -1.172 118.863 119.950 0.141 0.000 2.603 64 F HA 0.591 5.118 4.527 -0.000 0.000 0.317 64 F C 0.459 176.342 175.800 0.139 0.000 1.066 64 F CA -0.672 57.437 58.000 0.182 0.000 0.941 64 F CB 2.071 41.224 39.000 0.256 0.000 1.291 64 F HN -0.153 nan 8.300 nan 0.000 0.472 65 G N 0.288 109.300 108.800 0.354 0.000 2.524 65 G HA2 0.635 4.595 3.960 -0.000 0.000 0.310 65 G HA3 0.635 4.595 3.960 -0.000 0.000 0.310 65 G C -2.174 172.773 174.900 0.078 0.000 1.279 65 G CA -0.845 44.364 45.100 0.180 0.000 0.974 65 G HN 0.479 nan 8.290 nan 0.000 0.484 66 V N 1.969 121.907 119.914 0.040 0.000 2.483 66 V HA 0.522 4.642 4.120 -0.000 0.000 0.297 66 V C -0.366 175.726 176.094 -0.002 0.000 1.027 66 V CA -0.515 61.762 62.300 -0.039 0.000 0.855 66 V CB 1.343 33.155 31.823 -0.017 0.000 0.995 66 V HN 0.590 nan 8.190 nan 0.000 0.424 67 L N 4.270 125.472 121.223 -0.034 0.000 2.385 67 L HA 0.920 5.260 4.340 -0.000 0.000 0.273 67 L C -0.090 176.769 176.870 -0.019 0.000 0.990 67 L CA -0.575 54.266 54.840 0.002 0.000 0.821 67 L CB 2.114 44.184 42.059 0.019 0.000 1.279 67 L HN 0.715 nan 8.230 nan 0.000 0.412 68 A N 2.398 125.217 122.820 -0.001 0.000 2.356 68 A HA 0.811 5.131 4.320 -0.000 0.000 0.310 68 A C -0.409 177.156 177.584 -0.031 0.000 1.075 68 A CA -0.551 51.474 52.037 -0.020 0.000 0.746 68 A CB 1.300 20.297 19.000 -0.006 0.000 1.221 68 A HN 0.913 nan 8.150 nan 0.000 0.443 69 C N -0.276 118.982 119.300 -0.070 0.000 3.327 69 C HA 0.902 5.362 4.460 -0.000 0.000 0.366 69 C C 1.797 176.715 174.990 -0.119 0.000 2.438 69 C CA 0.190 59.141 59.018 -0.112 0.000 1.438 69 C CB 0.902 28.534 27.740 -0.181 0.000 2.876 69 C HN 1.159 nan 8.230 nan 0.000 0.483 70 G N 0.566 109.276 108.800 -0.150 0.000 2.446 70 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.217 70 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.217 70 G C 1.436 176.281 174.900 -0.090 0.000 1.168 70 G CA 1.980 47.013 45.100 -0.113 0.000 0.771 70 G HN 1.423 nan 8.290 nan 0.000 0.551 71 S N -2.054 113.578 115.700 -0.113 0.000 2.559 71 S HA 0.420 4.890 4.470 -0.000 0.000 0.226 71 S C 1.842 176.390 174.600 -0.087 0.000 1.030 71 S CA 0.874 59.021 58.200 -0.089 0.000 0.956 71 S CB 0.617 63.762 63.200 -0.092 0.000 0.900 71 S HN 1.622 nan 8.310 nan 0.000 0.510 72 G N 1.922 110.654 108.800 -0.113 0.000 2.234 72 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 72 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 72 G C 0.725 175.559 174.900 -0.110 0.000 0.987 72 G CA 0.473 45.514 45.100 -0.098 0.000 0.625 72 G HN 0.537 nan 8.290 nan 0.000 0.532 73 I N 1.236 121.727 120.570 -0.132 0.000 2.202 73 I HA 0.008 4.178 4.170 -0.000 0.000 0.242 73 I C 3.054 179.081 176.117 -0.150 0.000 1.091 73 I CA 1.671 62.903 61.300 -0.113 0.000 1.368 73 I CB -0.631 37.310 38.000 -0.098 0.000 1.058 73 I HN 0.270 nan 8.210 nan 0.000 0.410 74 G N 0.991 109.585 108.800 -0.344 0.000 2.446 74 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 74 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 74 G C 1.652 176.477 174.900 -0.125 0.000 1.168 74 G CA 0.604 45.376 45.100 -0.548 0.000 0.771 74 G HN 0.099 nan 8.290 nan 0.000 0.551 75 M N 1.155 120.677 119.600 -0.130 0.000 2.080 75 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 75 M C 2.786 179.110 176.300 0.041 0.000 1.068 75 M CA 1.603 56.928 55.300 0.041 0.000 1.109 75 M CB -1.393 31.209 32.600 0.003 0.000 1.342 75 M HN 0.365 nan 8.290 nan 0.000 0.405 76 S N 0.489 116.188 115.700 -0.003 0.000 2.359 76 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 76 S C 1.960 176.579 174.600 0.032 0.000 1.035 76 S CA 1.210 59.414 58.200 0.008 0.000 1.018 76 S CB -0.186 63.010 63.200 -0.006 0.000 0.876 76 S HN 0.408 nan 8.310 nan 0.000 0.448 77 I N 1.494 122.089 120.570 0.040 0.000 2.142 77 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 77 I C 2.888 179.049 176.117 0.073 0.000 1.078 77 I CA 1.218 62.552 61.300 0.056 0.000 1.343 77 I CB -0.623 37.418 38.000 0.068 0.000 1.046 77 I HN 0.407 nan 8.210 nan 0.000 0.405 78 A N 0.711 123.603 122.820 0.121 0.000 1.877 78 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 78 A C 2.537 180.163 177.584 0.070 0.000 1.186 78 A CA 1.914 54.016 52.037 0.109 0.000 0.620 78 A CB -0.977 18.126 19.000 0.171 0.000 0.822 78 A HN 0.438 nan 8.150 nan 0.000 0.443 79 A N 0.115 122.979 122.820 0.074 0.000 1.908 79 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 79 A C 1.880 179.488 177.584 0.041 0.000 1.181 79 A CA 1.728 53.798 52.037 0.054 0.000 0.627 79 A CB -0.656 18.376 19.000 0.053 0.000 0.818 79 A HN 0.549 nan 8.150 nan 0.000 0.445 80 N N -0.153 118.570 118.700 0.038 0.000 2.453 80 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 80 N C 1.083 176.606 175.510 0.021 0.000 1.041 80 N CA 0.691 53.758 53.050 0.030 0.000 0.900 80 N CB -0.095 38.409 38.487 0.028 0.000 0.961 80 N HN 0.326 nan 8.380 nan 0.000 0.443 81 K N 0.532 120.944 120.400 0.020 0.000 2.442 81 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 81 K C 0.243 176.848 176.600 0.008 0.000 1.042 81 K CA 0.104 56.396 56.287 0.008 0.000 0.958 81 K CB -0.112 32.392 32.500 0.007 0.000 0.766 81 K HN -0.004 nan 8.250 nan 0.000 0.474 82 V N 4.087 124.009 119.914 0.014 0.000 2.432 82 V HA 0.124 4.243 4.120 -0.000 0.000 0.271 82 V C -2.292 173.811 176.094 0.014 0.000 1.046 82 V CA -1.986 60.321 62.300 0.012 0.000 0.945 82 V CB 0.913 32.743 31.823 0.013 0.000 0.992 82 V HN -0.011 nan 8.190 nan 0.000 0.471 83 P HA 0.233 nan 4.420 nan 0.000 0.265 83 P C 1.007 178.313 177.300 0.010 0.000 1.193 83 P CA 1.262 64.371 63.100 0.015 0.000 0.765 83 P CB 0.677 32.387 31.700 0.016 0.000 0.823 84 G N 1.049 109.854 108.800 0.008 0.000 2.234 84 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 84 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 84 G C 0.049 174.950 174.900 0.003 0.000 0.997 84 G CA -0.169 44.932 45.100 0.000 0.000 0.623 84 G HN 0.542 nan 8.290 nan 0.000 0.514 85 V N 1.405 121.327 119.914 0.015 0.000 2.546 85 V HA 0.608 4.727 4.120 -0.000 0.000 0.284 85 V C 0.696 176.809 176.094 0.031 0.000 1.050 85 V CA -0.244 62.073 62.300 0.028 0.000 0.981 85 V CB 1.442 33.285 31.823 0.034 0.000 0.990 85 V HN 0.329 nan 8.190 nan 0.000 0.474 86 R N 3.438 123.966 120.500 0.046 0.000 2.415 86 R HA 0.601 4.941 4.340 -0.000 0.000 0.292 86 R C -0.495 175.858 176.300 0.088 0.000 1.295 86 R CA -0.285 55.845 56.100 0.051 0.000 1.137 86 R CB 1.589 31.904 30.300 0.025 0.000 1.135 86 R HN 0.786 nan 8.270 nan 0.000 0.560 87 A N 1.789 124.649 122.820 0.067 0.000 2.260 87 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 87 A C -0.172 177.438 177.584 0.044 0.000 1.254 87 A CA -0.462 51.608 52.037 0.055 0.000 0.874 87 A CB 0.933 19.953 19.000 0.034 0.000 1.153 87 A HN 0.659 nan 8.150 nan 0.000 0.527 88 A N 2.964 125.805 122.820 0.035 0.000 2.267 88 A HA 0.558 4.877 4.320 -0.000 0.000 0.315 88 A C -0.443 177.125 177.584 -0.026 0.000 1.297 88 A CA -0.539 51.518 52.037 0.034 0.000 0.865 88 A CB 0.287 19.352 19.000 0.108 0.000 1.165 88 A HN 1.251 nan 8.150 nan 0.000 0.513 89 L N 3.842 125.063 121.223 -0.002 0.000 2.456 89 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 89 L C -0.492 176.397 176.870 0.030 0.000 1.124 89 L CA -0.084 54.753 54.840 -0.004 0.000 0.880 89 L CB -0.530 41.535 42.059 0.009 0.000 1.192 89 L HN 0.641 nan 8.230 nan 0.000 0.463 90 C N 5.552 124.848 119.300 -0.007 0.000 2.411 90 C HA 0.527 4.986 4.460 -0.000 0.000 0.330 90 C C 1.106 176.111 174.990 0.025 0.000 1.224 90 C CA -0.506 58.502 59.018 -0.016 0.000 1.770 90 C CB 1.230 28.922 27.740 -0.080 0.000 2.297 90 C HN 0.938 nan 8.230 nan 0.000 0.507 91 H N 0.323 119.391 119.070 -0.004 0.000 3.058 91 H HA 0.269 4.825 4.556 0.000 0.000 0.266 91 H C -0.587 174.749 175.328 0.013 0.000 1.135 91 H CA 0.031 56.077 56.048 -0.002 0.000 1.174 91 H CB 0.496 30.259 29.762 0.001 0.000 1.581 91 H HN 0.794 nan 8.280 nan 0.000 0.553 92 D N -0.649 119.581 120.400 -0.282 0.000 2.713 92 D HA -0.055 4.585 4.640 -0.000 0.000 0.306 92 D C 0.694 176.951 176.300 -0.071 0.000 1.299 92 D CA -0.608 53.310 54.000 -0.135 0.000 0.823 92 D CB 0.640 41.368 40.800 -0.120 0.000 1.353 92 D HN -0.032 nan 8.370 nan 0.000 0.447 93 H N -0.460 118.568 119.070 -0.071 0.000 2.352 93 H HA -0.191 4.364 4.556 -0.000 0.000 0.299 93 H C 1.247 176.551 175.328 -0.039 0.000 1.097 93 H CA 1.949 57.967 56.048 -0.050 0.000 1.311 93 H CB -0.090 29.655 29.762 -0.028 0.000 1.377 93 H HN 0.519 nan 8.280 nan 0.000 0.504 94 Y N 2.039 122.340 120.300 0.001 0.000 2.145 94 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 94 Y C 2.986 178.795 175.900 -0.153 0.000 1.145 94 Y CA 2.950 61.019 58.100 -0.051 0.000 1.148 94 Y CB -0.562 37.887 38.460 -0.018 0.000 0.981 94 Y HN 0.369 nan 8.280 nan 0.000 0.507 95 T N -1.350 113.148 114.554 -0.093 0.000 2.746 95 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 95 T C 2.110 176.708 174.700 -0.171 0.000 1.039 95 T CA 1.241 63.248 62.100 -0.155 0.000 1.142 95 T CB -1.156 67.616 68.868 -0.160 0.000 0.866 95 T HN 0.390 nan 8.240 nan 0.000 0.444 96 A N 2.288 125.009 122.820 -0.164 0.000 1.873 96 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 96 A C 2.861 180.350 177.584 -0.158 0.000 1.193 96 A CA 2.373 54.360 52.037 -0.084 0.000 0.629 96 A CB -1.527 17.404 19.000 -0.114 0.000 0.826 96 A HN 0.771 nan 8.150 nan 0.000 0.447 97 A N -1.111 121.497 122.820 -0.353 0.000 1.858 97 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 97 A C 2.155 179.533 177.584 -0.345 0.000 1.190 97 A CA 2.104 53.914 52.037 -0.379 0.000 0.617 97 A CB -0.487 18.234 19.000 -0.465 0.000 0.827 97 A HN 0.426 nan 8.150 nan 0.000 0.443 98 M N 0.981 120.297 119.600 -0.472 0.000 2.229 98 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 98 M C 2.413 178.562 176.300 -0.250 0.000 1.063 98 M CA 1.808 56.813 55.300 -0.493 0.000 1.114 98 M CB -1.699 30.464 32.600 -0.729 0.000 1.387 98 M HN 0.686 nan 8.290 nan 0.000 0.420 99 S N 0.365 115.978 115.700 -0.145 0.000 2.400 99 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 99 S C 2.046 176.624 174.600 -0.038 0.000 1.025 99 S CA 0.859 59.052 58.200 -0.012 0.000 0.993 99 S CB -0.184 63.099 63.200 0.138 0.000 0.808 99 S HN 0.378 nan 8.310 nan 0.000 0.478 100 R N 1.050 121.471 120.500 -0.132 0.000 2.057 100 R HA 0.330 4.670 4.340 -0.000 0.000 0.224 100 R C 2.470 178.805 176.300 0.060 0.000 1.136 100 R CA 1.164 57.175 56.100 -0.148 0.000 0.968 100 R CB -1.129 28.999 30.300 -0.287 0.000 0.863 100 R HN 0.491 nan 8.270 nan 0.000 0.433 101 I N 0.010 120.584 120.570 0.007 0.000 2.163 101 I HA -0.295 3.874 4.170 -0.000 0.000 0.243 101 I C 2.308 178.535 176.117 0.184 0.000 1.085 101 I CA 1.623 62.972 61.300 0.083 0.000 1.347 101 I CB -0.343 37.642 38.000 -0.027 0.000 1.044 101 I HN 0.279 nan 8.210 nan 0.000 0.408 102 H N -0.306 118.655 119.070 -0.182 0.000 2.439 102 H HA 0.125 4.680 4.556 -0.000 0.000 0.299 102 H C 1.271 176.536 175.328 -0.105 0.000 1.033 102 H CA 0.550 56.339 56.048 -0.431 0.000 1.348 102 H CB 0.326 29.863 29.762 -0.375 0.000 1.449 102 H HN 0.307 nan 8.280 nan 0.000 0.544 103 N N 1.010 119.749 118.700 0.064 0.000 2.280 103 N HA -0.068 4.671 4.740 -0.000 0.000 0.192 103 N C -0.148 175.260 175.510 -0.170 0.000 1.109 103 N CA 0.281 53.326 53.050 -0.009 0.000 0.855 103 N CB 0.459 38.961 38.487 0.024 0.000 0.974 103 N HN 0.240 nan 8.380 nan 0.000 0.482 104 D N 1.388 121.617 120.400 -0.285 0.000 2.692 104 D HA -0.195 4.444 4.640 -0.000 0.000 0.233 104 D C -0.208 175.971 176.300 -0.202 0.000 1.172 104 D CA 0.326 54.035 54.000 -0.485 0.000 0.636 104 D CB -1.020 39.005 40.800 -1.291 0.000 1.028 104 D HN 0.393 nan 8.370 nan 0.000 0.419 105 A N 1.182 123.969 122.820 -0.055 0.000 2.498 105 A HA 0.331 4.651 4.320 -0.000 0.000 0.239 105 A C 1.333 179.079 177.584 0.269 0.000 1.068 105 A CA 0.326 52.441 52.037 0.131 0.000 0.766 105 A CB 0.296 19.481 19.000 0.307 0.000 1.003 105 A HN 0.544 nan 8.150 nan 0.000 0.497 106 N N 0.748 119.646 118.700 0.330 0.000 2.220 106 N HA 0.194 4.934 4.740 -0.000 0.000 0.195 106 N C -0.375 175.467 175.510 0.553 0.000 1.123 106 N CA 0.197 53.505 53.050 0.430 0.000 0.874 106 N CB 0.187 38.752 38.487 0.129 0.000 0.995 106 N HN 0.493 nan 8.380 nan 0.000 0.498 107 I N 0.605 121.417 120.570 0.403 0.000 2.533 107 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 107 I C -1.078 174.911 176.117 -0.212 0.000 1.056 107 I CA -1.348 60.030 61.300 0.130 0.000 1.057 107 I CB 2.844 40.888 38.000 0.073 0.000 1.240 107 I HN -0.209 nan 8.210 nan 0.000 0.423 108 V N 6.309 125.799 119.914 -0.707 0.000 2.427 108 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 108 V C -0.551 175.316 176.094 -0.378 0.000 1.034 108 V CA -0.113 61.661 62.300 -0.877 0.000 0.893 108 V CB 1.307 32.177 31.823 -1.588 0.000 0.982 108 V HN 0.894 nan 8.190 nan 0.000 0.452 109 C N 6.391 125.549 119.300 -0.237 0.000 2.382 109 C HA 0.852 5.312 4.460 -0.000 0.000 0.327 109 C C -0.058 174.869 174.990 -0.106 0.000 1.250 109 C CA -0.731 58.210 59.018 -0.129 0.000 1.707 109 C CB 0.836 28.530 27.740 -0.076 0.000 2.272 109 C HN 0.907 nan 8.230 nan 0.000 0.506 110 V N 0.515 120.381 119.914 -0.079 0.000 3.078 110 V HA 1.004 5.123 4.120 -0.000 0.000 0.311 110 V C -0.105 175.962 176.094 -0.044 0.000 1.138 110 V CA -0.433 61.836 62.300 -0.053 0.000 1.007 110 V CB 1.638 33.433 31.823 -0.047 0.000 1.045 110 V HN 1.061 nan 8.190 nan 0.000 0.432 111 G N 0.746 109.527 108.800 -0.032 0.000 2.384 111 G HA2 0.436 4.396 3.960 -0.000 0.000 0.316 111 G HA3 0.436 4.396 3.960 -0.000 0.000 0.316 111 G C 0.284 175.168 174.900 -0.027 0.000 1.160 111 G CA -0.051 45.025 45.100 -0.040 0.000 0.936 111 G HN 0.941 nan 8.290 nan 0.000 0.455 112 E N 2.643 122.824 120.200 -0.032 0.000 2.150 112 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 112 E C 1.927 178.518 176.600 -0.016 0.000 0.985 112 E CA 0.728 57.117 56.400 -0.018 0.000 0.814 112 E CB 0.175 29.863 29.700 -0.020 0.000 0.752 112 E HN 0.625 nan 8.360 nan 0.000 0.466 113 R N -0.458 120.026 120.500 -0.026 0.000 2.276 113 R HA 0.019 4.358 4.340 -0.000 0.000 0.196 113 R C 2.164 178.454 176.300 -0.016 0.000 0.961 113 R CA 1.308 57.396 56.100 -0.020 0.000 1.024 113 R CB 0.213 30.497 30.300 -0.027 0.000 0.940 113 R HN 0.218 nan 8.270 nan 0.000 0.480 114 T N -3.777 110.766 114.554 -0.018 0.000 3.038 114 T HA 0.108 4.458 4.350 -0.000 0.000 0.244 114 T C 0.858 175.558 174.700 -0.001 0.000 1.016 114 T CA 0.146 62.238 62.100 -0.014 0.000 1.098 114 T CB 0.498 69.354 68.868 -0.020 0.000 0.954 114 T HN -0.166 nan 8.240 nan 0.000 0.469 115 T N 2.138 116.694 114.554 0.004 0.000 2.792 115 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 115 T C 0.495 175.199 174.700 0.007 0.000 0.990 115 T CA -0.617 61.491 62.100 0.013 0.000 0.960 115 T CB 1.409 70.290 68.868 0.021 0.000 0.939 115 T HN 0.481 nan 8.240 nan 0.000 0.439 116 G N 1.048 109.851 108.800 0.005 0.000 2.559 116 G HA2 0.264 4.224 3.960 -0.000 0.000 0.235 116 G HA3 0.264 4.224 3.960 -0.000 0.000 0.235 116 G C 1.477 176.377 174.900 0.001 0.000 1.266 116 G CA -0.207 44.895 45.100 0.002 0.000 0.847 116 G HN 0.764 nan 8.290 nan 0.000 0.583 117 V N -1.041 118.882 119.914 0.015 0.000 2.515 117 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 117 V C 2.050 178.124 176.094 -0.033 0.000 1.058 117 V CA 2.059 64.388 62.300 0.048 0.000 1.064 117 V CB -0.411 31.477 31.823 0.108 0.000 0.675 117 V HN 0.553 nan 8.190 nan 0.000 0.461 118 E N 0.803 120.966 120.200 -0.063 0.000 2.208 118 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 118 E C 2.339 178.847 176.600 -0.152 0.000 0.988 118 E CA 1.360 57.678 56.400 -0.136 0.000 0.828 118 E CB -0.322 29.328 29.700 -0.084 0.000 0.763 118 E HN 0.621 nan 8.360 nan 0.000 0.478 119 V N 1.341 121.202 119.914 -0.089 0.000 2.488 119 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 119 V C 2.365 178.406 176.094 -0.089 0.000 1.046 119 V CA 0.951 63.209 62.300 -0.069 0.000 1.053 119 V CB -0.357 31.451 31.823 -0.025 0.000 0.679 119 V HN 0.175 nan 8.190 nan 0.000 0.458 120 I N 0.044 120.567 120.570 -0.078 0.000 2.208 120 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 120 I C 2.757 178.775 176.117 -0.166 0.000 1.097 120 I CA 1.913 63.178 61.300 -0.060 0.000 1.363 120 I CB -0.428 37.595 38.000 0.038 0.000 1.051 120 I HN 0.258 nan 8.210 nan 0.000 0.413 121 R N 1.133 121.359 120.500 -0.457 0.000 2.094 121 R HA -0.274 4.065 4.340 -0.000 0.000 0.239 121 R C 2.266 178.333 176.300 -0.388 0.000 1.137 121 R CA 2.269 57.836 56.100 -0.889 0.000 0.943 121 R CB -0.330 29.200 30.300 -1.282 0.000 0.850 121 R HN 0.384 nan 8.270 nan 0.000 0.433 122 E N 0.216 120.266 120.200 -0.250 0.000 2.085 122 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 122 E C 2.064 178.613 176.600 -0.086 0.000 0.994 122 E CA 1.635 57.964 56.400 -0.118 0.000 0.801 122 E CB -0.125 29.543 29.700 -0.054 0.000 0.743 122 E HN 0.459 nan 8.360 nan 0.000 0.453 123 I N 0.708 121.221 120.570 -0.094 0.000 2.163 123 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 123 I C 2.393 178.461 176.117 -0.082 0.000 1.085 123 I CA 1.150 62.397 61.300 -0.088 0.000 1.347 123 I CB -0.195 37.752 38.000 -0.090 0.000 1.044 123 I HN 0.215 nan 8.210 nan 0.000 0.408 124 I N 0.383 120.896 120.570 -0.095 0.000 2.202 124 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 124 I C 2.436 178.484 176.117 -0.115 0.000 1.091 124 I CA 1.586 62.835 61.300 -0.086 0.000 1.368 124 I CB -0.248 37.738 38.000 -0.023 0.000 1.058 124 I HN 0.142 nan 8.210 nan 0.000 0.410 125 I N 0.263 120.757 120.570 -0.128 0.000 2.179 125 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 125 I C 2.540 178.563 176.117 -0.156 0.000 1.088 125 I CA 1.649 62.857 61.300 -0.153 0.000 1.357 125 I CB -0.637 37.298 38.000 -0.108 0.000 1.051 125 I HN 0.249 nan 8.210 nan 0.000 0.409 126 T N 0.851 115.335 114.554 -0.117 0.000 2.708 126 T HA -0.218 4.131 4.350 -0.000 0.000 0.266 126 T C 1.700 176.298 174.700 -0.170 0.000 1.037 126 T CA 1.508 63.517 62.100 -0.151 0.000 1.146 126 T CB -0.496 68.227 68.868 -0.242 0.000 0.865 126 T HN 0.245 nan 8.240 nan 0.000 0.435 127 F N 1.644 121.420 119.950 -0.290 0.000 2.069 127 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 127 F C 1.951 177.487 175.800 -0.440 0.000 1.113 127 F CA 1.304 59.114 58.000 -0.316 0.000 1.214 127 F CB -0.388 38.436 39.000 -0.293 0.000 0.978 127 F HN 0.049 nan 8.300 nan 0.000 0.474 128 L N -0.519 120.452 121.223 -0.419 0.000 2.109 128 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 128 L C 2.360 178.959 176.870 -0.451 0.000 1.086 128 L CA 1.245 55.618 54.840 -0.779 0.000 0.760 128 L CB -0.750 40.623 42.059 -1.142 0.000 0.910 128 L HN 0.209 nan 8.230 nan 0.000 0.437 129 Q N -0.851 118.779 119.800 -0.283 0.000 2.245 129 Q HA -0.003 4.336 4.340 -0.000 0.000 0.201 129 Q C 0.281 176.254 176.000 -0.046 0.000 0.955 129 Q CA 0.542 56.311 55.803 -0.058 0.000 0.870 129 Q CB 0.144 28.861 28.738 -0.035 0.000 0.945 129 Q HN 0.362 nan 8.270 nan 0.000 0.461 130 T N 4.013 118.484 114.554 -0.138 0.000 2.761 130 T HA 0.210 4.560 4.350 -0.000 0.000 0.296 130 T C -2.298 172.354 174.700 -0.080 0.000 0.934 130 T CA -1.172 60.859 62.100 -0.115 0.000 1.091 130 T CB 1.039 69.801 68.868 -0.178 0.000 0.896 130 T HN 0.077 nan 8.240 nan 0.000 0.515 131 P HA 0.309 nan 4.420 nan 0.000 0.279 131 P C -0.412 176.944 177.300 0.095 0.000 1.252 131 P CA -0.870 62.265 63.100 0.058 0.000 0.811 131 P CB 0.594 32.328 31.700 0.057 0.000 1.035 132 F N 1.928 121.866 119.950 -0.021 0.000 2.518 132 F HA 0.067 4.593 4.527 -0.000 0.000 0.359 132 F C 1.731 177.539 175.800 0.014 0.000 1.118 132 F CA 0.031 58.022 58.000 -0.014 0.000 1.287 132 F CB 0.446 39.447 39.000 0.001 0.000 1.132 132 F HN 0.371 nan 8.300 nan 0.000 0.587 133 S N 3.557 118.946 115.700 -0.518 0.000 2.423 133 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 133 S C 1.780 175.994 174.600 -0.643 0.000 1.014 133 S CA 0.667 58.606 58.200 -0.434 0.000 0.965 133 S CB -1.014 62.077 63.200 -0.181 0.000 0.785 133 S HN 1.901 nan 8.310 nan 0.000 0.495 134 G N 0.467 108.390 108.800 -1.460 0.000 2.189 134 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 134 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 134 G C -0.121 174.546 174.900 -0.388 0.000 0.975 134 G CA 0.440 45.042 45.100 -0.830 0.000 0.644 134 G HN 0.644 nan 8.290 nan 0.000 0.537 135 E N 0.138 120.139 120.200 -0.332 0.000 2.413 135 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 135 E C 1.368 177.878 176.600 -0.151 0.000 1.015 135 E CA 0.499 56.784 56.400 -0.192 0.000 0.916 135 E CB 0.493 30.056 29.700 -0.229 0.000 0.947 135 E HN 0.453 nan 8.360 nan 0.000 0.440 136 E N 3.880 124.002 120.200 -0.129 0.000 2.065 136 E HA -0.367 3.983 4.350 -0.000 0.000 0.201 136 E C 1.845 178.392 176.600 -0.088 0.000 1.016 136 E CA 1.973 58.325 56.400 -0.080 0.000 0.818 136 E CB 0.041 29.696 29.700 -0.075 0.000 0.749 136 E HN 0.574 nan 8.360 nan 0.000 0.453 137 R N -0.612 119.769 120.500 -0.198 0.000 2.096 137 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 137 R C 1.974 178.208 176.300 -0.109 0.000 1.127 137 R CA 2.014 57.999 56.100 -0.192 0.000 0.968 137 R CB -0.875 29.258 30.300 -0.278 0.000 0.861 137 R HN 0.422 nan 8.270 nan 0.000 0.440 138 H N 0.551 119.629 119.070 0.013 0.000 2.357 138 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 138 H C 2.308 177.756 175.328 0.200 0.000 1.082 138 H CA 1.264 57.378 56.048 0.110 0.000 1.342 138 H CB 0.117 29.993 29.762 0.190 0.000 1.389 138 H HN -0.053 nan 8.280 nan 0.000 0.511 139 V N 1.040 121.155 119.914 0.335 0.000 2.287 139 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 139 V C 2.479 178.650 176.094 0.129 0.000 1.053 139 V CA 2.156 64.610 62.300 0.257 0.000 1.027 139 V CB -0.519 31.422 31.823 0.196 0.000 0.646 139 V HN 0.372 nan 8.190 nan 0.000 0.447 140 R N -0.076 120.474 120.500 0.084 0.000 2.083 140 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 140 R C 2.565 178.898 176.300 0.055 0.000 1.137 140 R CA 1.835 57.965 56.100 0.050 0.000 0.951 140 R CB -0.173 30.140 30.300 0.022 0.000 0.851 140 R HN 0.436 nan 8.270 nan 0.000 0.434 141 R N 0.008 120.552 120.500 0.074 0.000 2.075 141 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 141 R C 2.353 178.692 176.300 0.066 0.000 1.126 141 R CA 1.657 57.802 56.100 0.074 0.000 0.963 141 R CB -0.338 30.023 30.300 0.101 0.000 0.858 141 R HN 0.272 nan 8.270 nan 0.000 0.435 142 I N 0.641 121.254 120.570 0.071 0.000 2.208 142 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 142 I C 2.468 178.598 176.117 0.022 0.000 1.097 142 I CA 1.283 62.599 61.300 0.027 0.000 1.363 142 I CB -0.201 37.786 38.000 -0.021 0.000 1.051 142 I HN 0.151 nan 8.210 nan 0.000 0.413 143 E N 1.621 121.841 120.200 0.034 0.000 2.110 143 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 143 E C 2.006 178.622 176.600 0.026 0.000 0.988 143 E CA 1.590 58.006 56.400 0.027 0.000 0.804 143 E CB -0.094 29.624 29.700 0.030 0.000 0.745 143 E HN 0.304 nan 8.360 nan 0.000 0.458 144 K N -0.068 120.351 120.400 0.031 0.000 2.147 144 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 144 K C 2.211 178.832 176.600 0.035 0.000 1.049 144 K CA 1.381 57.687 56.287 0.032 0.000 0.936 144 K CB -0.209 32.312 32.500 0.034 0.000 0.722 144 K HN 0.254 nan 8.250 nan 0.000 0.446 145 I N 0.569 121.160 120.570 0.035 0.000 2.226 145 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 145 I C 2.659 178.796 176.117 0.035 0.000 1.100 145 I CA 1.123 62.444 61.300 0.036 0.000 1.374 145 I CB -0.257 37.760 38.000 0.029 0.000 1.057 145 I HN 0.152 nan 8.210 nan 0.000 0.413 146 R N 1.148 121.663 120.500 0.025 0.000 2.091 146 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 146 R C 2.377 178.693 176.300 0.028 0.000 1.136 146 R CA 1.695 57.808 56.100 0.022 0.000 0.959 146 R CB -0.257 30.051 30.300 0.013 0.000 0.856 146 R HN 0.381 nan 8.270 nan 0.000 0.437 147 A N 0.769 123.604 122.820 0.026 0.000 1.933 147 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 147 A C 2.105 179.708 177.584 0.032 0.000 1.175 147 A CA 1.325 53.375 52.037 0.022 0.000 0.628 147 A CB -0.452 18.558 19.000 0.016 0.000 0.814 147 A HN 0.358 nan 8.150 nan 0.000 0.444 148 I N -0.403 120.200 120.570 0.056 0.000 2.226 148 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 148 I C 2.479 178.694 176.117 0.164 0.000 1.100 148 I CA 1.681 63.046 61.300 0.109 0.000 1.374 148 I CB -0.503 37.564 38.000 0.113 0.000 1.057 148 I HN 0.422 nan 8.210 nan 0.000 0.413 149 E N 1.033 121.297 120.200 0.105 0.000 2.038 149 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 149 E C 2.370 179.022 176.600 0.088 0.000 1.000 149 E CA 1.497 57.956 56.400 0.098 0.000 0.803 149 E CB -0.270 29.462 29.700 0.054 0.000 0.750 149 E HN 0.536 nan 8.360 nan 0.000 0.448 150 A N 1.375 124.223 122.820 0.046 0.000 1.902 150 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 150 A C 2.307 179.886 177.584 -0.009 0.000 1.181 150 A CA 1.974 54.023 52.037 0.019 0.000 0.623 150 A CB -0.733 18.271 19.000 0.007 0.000 0.818 150 A HN 0.341 nan 8.150 nan 0.000 0.443 151 S N -1.003 114.669 115.700 -0.047 0.000 2.469 151 S HA -0.065 4.404 4.470 -0.000 0.000 0.238 151 S C 0.891 175.298 174.600 -0.321 0.000 0.998 151 S CA 0.501 58.598 58.200 -0.172 0.000 0.957 151 S CB -0.502 62.569 63.200 -0.216 0.000 0.764 151 S HN 0.659 nan 8.310 nan 0.000 0.514 152 H N 0.000 119.073 119.070 0.006 0.000 2.539 152 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 152 H CA 0.000 56.051 56.048 0.005 0.000 1.023 152 H CB 0.000 29.766 29.762 0.006 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496