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 1n62_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVPFE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.014 0.000 0.988 3 K CA 0.000 56.292 56.287 0.009 0.000 0.838 3 K CB 0.000 32.514 32.500 0.024 0.000 1.064 4 A N 1.610 124.434 122.820 0.007 0.000 2.310 4 A HA 0.354 4.674 4.320 -0.000 0.000 0.299 4 A C -0.886 176.732 177.584 0.056 0.000 1.147 4 A CA -0.355 51.692 52.037 0.016 0.000 0.818 4 A CB 0.443 19.427 19.000 -0.027 0.000 1.096 4 A HN 0.708 nan 8.150 nan 0.000 0.495 5 H N 2.912 121.962 119.070 -0.033 0.000 2.562 5 H HA 0.573 5.129 4.556 -0.000 0.000 0.314 5 H C -0.784 174.520 175.328 -0.040 0.000 1.079 5 H CA -0.301 55.732 56.048 -0.026 0.000 1.349 5 H CB 0.570 30.324 29.762 -0.013 0.000 1.432 5 H HN 0.676 nan 8.280 nan 0.000 0.479 6 I N 1.638 121.970 120.570 -0.397 0.000 2.689 6 I HA 0.541 4.711 4.170 -0.000 0.000 0.299 6 I C -1.229 174.631 176.117 -0.430 0.000 1.059 6 I CA -0.950 60.115 61.300 -0.391 0.000 1.055 6 I CB 2.775 40.605 38.000 -0.282 0.000 1.243 6 I HN 0.514 nan 8.210 nan 0.000 0.425 7 E N 5.689 125.705 120.200 -0.306 0.000 2.256 7 E HA 0.752 5.102 4.350 -0.000 0.000 0.268 7 E C -1.169 175.382 176.600 -0.081 0.000 0.877 7 E CA -0.744 55.556 56.400 -0.165 0.000 0.757 7 E CB 3.060 32.675 29.700 -0.141 0.000 1.183 7 E HN 0.712 nan 8.360 nan 0.000 0.418 8 L N -1.565 119.646 121.223 -0.020 0.000 2.816 8 L HA 0.745 5.085 4.340 -0.000 0.000 0.262 8 L C -1.039 175.852 176.870 0.034 0.000 1.106 8 L CA -0.908 53.935 54.840 0.005 0.000 0.973 8 L CB 2.132 44.196 42.059 0.009 0.000 1.570 8 L HN 0.283 nan 8.230 nan 0.000 0.379 9 T N 1.388 115.964 114.554 0.037 0.000 2.879 9 T HA 0.732 5.082 4.350 -0.000 0.000 0.290 9 T C -0.654 174.073 174.700 0.045 0.000 0.993 9 T CA -0.129 61.995 62.100 0.040 0.000 0.975 9 T CB 1.417 70.294 68.868 0.014 0.000 0.981 9 T HN 0.471 nan 8.240 nan 0.000 0.439 10 I N 3.083 123.691 120.570 0.063 0.000 2.447 10 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 10 I C -0.222 175.921 176.117 0.043 0.000 1.023 10 I CA -0.973 60.359 61.300 0.053 0.000 1.083 10 I CB 1.588 39.629 38.000 0.069 0.000 1.245 10 I HN 0.595 nan 8.210 nan 0.000 0.434 11 N N 4.834 123.527 118.700 -0.012 0.000 2.721 11 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 11 N C 0.913 176.289 175.510 -0.223 0.000 1.072 11 N CA 1.394 54.407 53.050 -0.063 0.000 0.710 11 N CB -0.983 37.510 38.487 0.010 0.000 0.993 11 N HN 1.202 nan 8.380 nan 0.000 0.547 12 G N -1.623 107.062 108.800 -0.192 0.000 2.176 12 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 12 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 12 G C -0.245 174.470 174.900 -0.309 0.000 0.979 12 G CA 0.557 45.495 45.100 -0.269 0.000 0.641 12 G HN 0.686 nan 8.290 nan 0.000 0.530 13 H N 0.782 119.850 119.070 -0.002 0.000 2.457 13 H HA 0.437 4.993 4.556 -0.000 0.000 0.335 13 H C -2.445 172.888 175.328 0.009 0.000 1.115 13 H CA -2.031 54.017 56.048 0.002 0.000 1.219 13 H CB 1.582 31.342 29.762 -0.003 0.000 1.471 13 H HN 0.077 nan 8.280 nan 0.000 0.491 14 P HA 0.007 nan 4.420 nan 0.000 0.266 14 P C -0.500 176.855 177.300 0.091 0.000 1.195 14 P CA 0.021 63.174 63.100 0.089 0.000 0.768 14 P CB 0.731 32.471 31.700 0.068 0.000 0.838 15 V N 2.799 122.762 119.914 0.082 0.000 2.709 15 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 15 V C -0.208 175.934 176.094 0.079 0.000 1.062 15 V CA -0.461 61.897 62.300 0.096 0.000 0.901 15 V CB 1.923 33.832 31.823 0.143 0.000 1.003 15 V HN 0.527 nan 8.190 nan 0.000 0.425 16 E N 2.892 123.145 120.200 0.088 0.000 2.256 16 E HA 0.833 5.184 4.350 -0.000 0.000 0.268 16 E C -0.998 175.671 176.600 0.115 0.000 0.877 16 E CA -0.420 56.018 56.400 0.063 0.000 0.757 16 E CB 2.181 31.938 29.700 0.095 0.000 1.183 16 E HN 0.985 nan 8.360 nan 0.000 0.418 17 A N 3.892 126.767 122.820 0.092 0.000 2.599 17 A HA 0.619 4.939 4.320 -0.000 0.000 0.290 17 A C -1.860 175.794 177.584 0.117 0.000 1.101 17 A CA -0.738 51.395 52.037 0.160 0.000 0.674 17 A CB 1.155 20.357 19.000 0.338 0.000 1.277 17 A HN 0.560 nan 8.150 nan 0.000 0.419 18 L N 1.234 122.537 121.223 0.134 0.000 2.322 18 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 18 L C -0.517 176.397 176.870 0.073 0.000 1.014 18 L CA -1.006 53.892 54.840 0.097 0.000 0.815 18 L CB 1.691 43.807 42.059 0.095 0.000 1.247 18 L HN 0.755 nan 8.230 nan 0.000 0.421 19 V N -0.997 118.926 119.914 0.014 0.000 3.007 19 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 19 V C -0.419 175.675 176.094 0.001 0.000 1.120 19 V CA -1.010 61.296 62.300 0.010 0.000 0.980 19 V CB 2.131 33.895 31.823 -0.099 0.000 1.033 19 V HN 0.584 nan 8.190 nan 0.000 0.429 20 E N 2.755 122.966 120.200 0.019 0.000 2.383 20 E HA 0.252 4.602 4.350 -0.000 0.000 0.264 20 E C -1.934 174.646 176.600 -0.034 0.000 1.050 20 E CA -1.667 54.730 56.400 -0.005 0.000 0.896 20 E CB 1.513 31.218 29.700 0.009 0.000 0.982 20 E HN 0.523 nan 8.360 nan 0.000 0.424 21 P HA -0.170 nan 4.420 nan 0.000 0.216 21 P C 1.124 178.263 177.300 -0.268 0.000 1.150 21 P CA 1.573 64.572 63.100 -0.169 0.000 0.837 21 P CB 0.121 31.698 31.700 -0.205 0.000 0.786 22 R N -1.507 118.874 120.500 -0.199 0.000 2.307 22 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 22 R C 0.129 176.573 176.300 0.240 0.000 1.000 22 R CA 0.493 56.499 56.100 -0.157 0.000 1.023 22 R CB -1.374 28.891 30.300 -0.059 0.000 0.908 22 R HN -0.049 nan 8.270 nan 0.000 0.473 23 T N 2.708 117.378 114.554 0.193 0.000 2.829 23 T HA 0.126 4.476 4.350 -0.000 0.000 0.293 23 T C 0.246 175.170 174.700 0.374 0.000 0.970 23 T CA -0.060 62.203 62.100 0.271 0.000 1.168 23 T CB 0.479 69.466 68.868 0.199 0.000 0.911 23 T HN 0.140 nan 8.240 nan 0.000 0.535 24 L N 3.933 125.370 121.223 0.356 0.000 2.461 24 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 24 L C 1.786 178.728 176.870 0.120 0.000 1.197 24 L CA -0.607 54.322 54.840 0.149 0.000 0.836 24 L CB 0.220 42.279 42.059 -0.001 0.000 1.105 24 L HN 0.545 nan 8.230 nan 0.000 0.477 25 L N 3.284 124.527 121.223 0.035 0.000 2.079 25 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 25 L C 2.004 178.924 176.870 0.084 0.000 1.081 25 L CA 1.711 56.606 54.840 0.090 0.000 0.752 25 L CB -0.493 41.583 42.059 0.028 0.000 0.896 25 L HN 0.671 nan 8.230 nan 0.000 0.433 26 I N -0.633 119.898 120.570 -0.064 0.000 2.208 26 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 26 I C 2.303 178.378 176.117 -0.070 0.000 1.097 26 I CA 1.873 63.098 61.300 -0.124 0.000 1.363 26 I CB -0.479 37.371 38.000 -0.249 0.000 1.051 26 I HN 0.464 nan 8.210 nan 0.000 0.413 27 H N -1.720 117.401 119.070 0.084 0.000 2.395 27 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 27 H C 1.886 177.285 175.328 0.119 0.000 1.070 27 H CA 1.556 57.657 56.048 0.088 0.000 1.356 27 H CB -0.249 29.571 29.762 0.096 0.000 1.401 27 H HN 0.401 nan 8.280 nan 0.000 0.524 28 F N 1.366 121.392 119.950 0.127 0.000 2.102 28 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 28 F C 1.979 177.805 175.800 0.044 0.000 1.105 28 F CA 1.291 59.337 58.000 0.076 0.000 1.239 28 F CB -0.453 38.581 39.000 0.057 0.000 0.991 28 F HN 0.044 nan 8.300 nan 0.000 0.474 29 I N 0.042 120.583 120.570 -0.049 0.000 2.179 29 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 29 I C 2.600 178.616 176.117 -0.168 0.000 1.088 29 I CA 1.540 62.730 61.300 -0.183 0.000 1.357 29 I CB -0.444 37.528 38.000 -0.046 0.000 1.051 29 I HN 0.092 nan 8.210 nan 0.000 0.409 30 R N 0.199 120.662 120.500 -0.061 0.000 2.062 30 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 30 R C 2.188 178.472 176.300 -0.027 0.000 1.125 30 R CA 1.011 57.094 56.100 -0.027 0.000 0.966 30 R CB -0.086 30.241 30.300 0.044 0.000 0.861 30 R HN 0.318 nan 8.270 nan 0.000 0.433 31 E N 0.297 120.500 120.200 0.006 0.000 2.190 31 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 31 E C 1.861 178.438 176.600 -0.038 0.000 0.978 31 E CA 0.897 57.303 56.400 0.010 0.000 0.839 31 E CB 0.295 30.029 29.700 0.057 0.000 0.787 31 E HN 0.423 nan 8.360 nan 0.000 0.473 32 Q N -0.219 119.514 119.800 -0.112 0.000 2.390 32 Q HA 0.070 4.410 4.340 -0.000 0.000 0.216 32 Q C 1.823 177.660 176.000 -0.271 0.000 0.916 32 Q CA 0.386 56.095 55.803 -0.157 0.000 0.911 32 Q CB 0.448 29.123 28.738 -0.105 0.000 1.035 32 Q HN 0.045 nan 8.270 nan 0.000 0.541 33 Q N 0.377 119.918 119.800 -0.432 0.000 2.408 33 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 33 Q C -0.203 175.682 176.000 -0.192 0.000 0.919 33 Q CA 0.274 55.868 55.803 -0.349 0.000 0.932 33 Q CB 0.227 28.688 28.738 -0.462 0.000 1.058 33 Q HN 0.435 nan 8.270 nan 0.000 0.517 34 N N 0.256 118.866 118.700 -0.150 0.000 2.747 34 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 34 N C -0.913 174.546 175.510 -0.085 0.000 1.107 34 N CA -0.058 52.937 53.050 -0.090 0.000 0.707 34 N CB -1.231 37.215 38.487 -0.070 0.000 1.054 34 N HN 0.178 nan 8.380 nan 0.000 0.555 35 L N 1.476 122.635 121.223 -0.106 0.000 2.397 35 L HA 0.179 4.519 4.340 -0.000 0.000 0.263 35 L C 1.429 178.242 176.870 -0.095 0.000 1.136 35 L CA -0.154 54.628 54.840 -0.096 0.000 1.019 35 L CB 0.200 42.196 42.059 -0.105 0.000 1.352 35 L HN 0.176 nan 8.230 nan 0.000 0.420 36 T N -3.646 110.866 114.554 -0.071 0.000 3.219 36 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 36 T C 1.736 176.366 174.700 -0.116 0.000 1.099 36 T CA 0.293 62.364 62.100 -0.049 0.000 0.988 36 T CB 0.492 69.368 68.868 0.012 0.000 0.999 36 T HN 0.551 nan 8.240 nan 0.000 0.550 37 G N 1.958 110.642 108.800 -0.193 0.000 2.433 37 G HA2 0.206 4.166 3.960 -0.000 0.000 0.216 37 G HA3 0.206 4.166 3.960 -0.000 0.000 0.216 37 G C 0.859 175.326 174.900 -0.721 0.000 1.186 37 G CA 0.151 45.041 45.100 -0.350 0.000 0.779 37 G HN 0.845 nan 8.290 nan 0.000 0.543 38 A N 0.049 122.594 122.820 -0.458 0.000 2.531 38 A HA 0.492 4.812 4.320 -0.000 0.000 0.236 38 A C -0.268 177.040 177.584 -0.459 0.000 1.062 38 A CA 0.118 51.895 52.037 -0.435 0.000 0.760 38 A CB -0.102 18.763 19.000 -0.225 0.000 0.995 38 A HN 0.631 nan 8.150 nan 0.000 0.501 39 H N -0.200 118.715 119.070 -0.259 0.000 2.834 39 H HA 0.615 5.171 4.556 -0.000 0.000 0.369 39 H C -0.941 174.272 175.328 -0.192 0.000 1.174 39 H CA -0.887 54.956 56.048 -0.341 0.000 1.165 39 H CB 1.813 31.010 29.762 -0.942 0.000 1.820 39 H HN 0.556 nan 8.280 nan 0.000 0.558 40 I N 0.980 121.608 120.570 0.097 0.000 2.378 40 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 40 I C 0.706 176.961 176.117 0.230 0.000 0.992 40 I CA 0.041 61.408 61.300 0.110 0.000 1.154 40 I CB 1.702 39.763 38.000 0.102 0.000 1.315 40 I HN 0.882 nan 8.210 nan 0.000 0.448 41 G N 4.721 113.633 108.800 0.186 0.000 3.079 41 G HA2 0.288 4.248 3.960 -0.000 0.000 0.233 41 G HA3 0.288 4.248 3.960 -0.000 0.000 0.233 41 G C 0.025 175.003 174.900 0.130 0.000 1.062 41 G CA 0.224 45.456 45.100 0.220 0.000 0.809 41 G HN 0.716 nan 8.290 nan 0.000 0.535 42 C N -0.922 118.440 119.300 0.103 0.000 3.295 42 C HA 0.696 5.156 4.460 -0.000 0.000 0.341 42 C C -0.778 174.257 174.990 0.074 0.000 1.418 42 C CA -0.151 58.921 59.018 0.090 0.000 1.240 42 C CB 1.647 29.455 27.740 0.114 0.000 1.562 42 C HN 0.163 nan 8.230 nan 0.000 0.457 43 D N -0.737 119.709 120.400 0.077 0.000 2.513 43 D HA 0.176 4.816 4.640 -0.000 0.000 0.222 43 D C 0.902 177.239 176.300 0.061 0.000 1.210 43 D CA 0.750 54.786 54.000 0.061 0.000 0.825 43 D CB -0.181 40.655 40.800 0.061 0.000 1.037 43 D HN 0.918 nan 8.370 nan 0.000 0.506 44 T N -3.942 110.668 114.554 0.093 0.000 3.170 44 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 44 T C 0.477 175.148 174.700 -0.049 0.000 0.992 44 T CA 0.081 62.240 62.100 0.098 0.000 0.909 44 T CB -0.092 68.940 68.868 0.274 0.000 1.133 44 T HN -0.076 nan 8.240 nan 0.000 0.530 45 S N 0.487 116.153 115.700 -0.057 0.000 3.482 45 S HA -0.199 4.271 4.470 -0.000 0.000 0.294 45 S C 0.639 175.101 174.600 -0.231 0.000 1.244 45 S CA 1.182 59.293 58.200 -0.148 0.000 0.911 45 S CB -2.082 61.008 63.200 -0.184 0.000 1.070 45 S HN 0.867 nan 8.310 nan 0.000 0.614 46 H N -0.216 118.851 119.070 -0.005 0.000 2.451 46 H HA 0.109 4.665 4.556 -0.000 0.000 0.294 46 H C 2.440 177.772 175.328 0.007 0.000 1.028 46 H CA 1.440 57.487 56.048 -0.001 0.000 1.349 46 H CB -0.136 29.631 29.762 0.008 0.000 1.444 46 H HN 0.781 nan 8.280 nan 0.000 0.538 47 C N -0.582 118.800 119.300 0.137 0.000 2.464 47 C HA 0.365 4.825 4.460 -0.000 0.000 0.278 47 C C 2.298 177.332 174.990 0.073 0.000 1.375 47 C CA 0.461 59.546 59.018 0.113 0.000 1.761 47 C CB -0.563 27.247 27.740 0.117 0.000 1.944 47 C HN 0.711 nan 8.230 nan 0.000 0.509 48 G N 0.473 109.292 108.800 0.032 0.000 2.168 48 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.263 48 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.263 48 G C 1.192 176.090 174.900 -0.004 0.000 0.977 48 G CA 0.785 45.888 45.100 0.006 0.000 0.659 48 G HN 1.493 nan 8.290 nan 0.000 0.533 49 A N -0.222 122.603 122.820 0.009 0.000 2.121 49 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 49 A C 2.475 180.006 177.584 -0.088 0.000 1.154 49 A CA 2.302 54.324 52.037 -0.025 0.000 0.679 49 A CB -0.836 18.166 19.000 0.003 0.000 0.795 49 A HN 1.785 nan 8.150 nan 0.000 0.458 50 C N -1.925 117.331 119.300 -0.073 0.000 2.625 50 C HA 0.327 4.787 4.460 -0.000 0.000 0.285 50 C C 0.854 175.787 174.990 -0.094 0.000 1.279 50 C CA -0.468 58.491 59.018 -0.098 0.000 1.698 50 C CB -2.181 25.505 27.740 -0.090 0.000 1.821 50 C HN 0.314 nan 8.230 nan 0.000 0.600 51 T N 2.829 117.334 114.554 -0.082 0.000 2.888 51 T HA 0.429 4.779 4.350 -0.000 0.000 0.301 51 T C 0.303 174.958 174.700 -0.074 0.000 1.001 51 T CA 0.563 62.623 62.100 -0.066 0.000 1.147 51 T CB 0.805 69.643 68.868 -0.049 0.000 0.931 51 T HN 0.767 nan 8.240 nan 0.000 0.541 52 V N 0.518 120.397 119.914 -0.057 0.000 3.074 52 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 52 V C -0.780 175.300 176.094 -0.023 0.000 1.117 52 V CA -1.373 60.897 62.300 -0.050 0.000 1.014 52 V CB 2.318 34.113 31.823 -0.047 0.000 1.057 52 V HN 0.648 nan 8.190 nan 0.000 0.438 53 D N 1.310 121.704 120.400 -0.010 0.000 2.274 53 D HA 0.603 5.243 4.640 -0.000 0.000 0.239 53 D C -0.897 175.412 176.300 0.014 0.000 1.104 53 D CA 0.004 54.018 54.000 0.025 0.000 0.840 53 D CB 1.327 42.177 40.800 0.083 0.000 1.100 53 D HN 0.851 nan 8.370 nan 0.000 0.477 54 L N 3.643 124.873 121.223 0.012 0.000 2.441 54 L HA 0.321 4.661 4.340 -0.000 0.000 0.270 54 L C -0.912 175.962 176.870 0.006 0.000 0.973 54 L CA -0.608 54.235 54.840 0.006 0.000 0.842 54 L CB 1.312 43.369 42.059 -0.002 0.000 1.239 54 L HN 0.375 nan 8.230 nan 0.000 0.406 55 D N 4.587 124.992 120.400 0.008 0.000 2.692 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 55 D C 1.073 177.377 176.300 0.006 0.000 1.172 55 D CA 1.690 55.694 54.000 0.006 0.000 0.636 55 D CB -0.814 39.986 40.800 0.001 0.000 1.028 55 D HN 1.166 nan 8.370 nan 0.000 0.419 56 G N -1.299 107.510 108.800 0.014 0.000 2.148 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 56 G C 0.304 175.206 174.900 0.004 0.000 0.981 56 G CA 0.671 45.776 45.100 0.010 0.000 0.670 56 G HN 0.466 nan 8.290 nan 0.000 0.528 57 M N 0.296 119.900 119.600 0.007 0.000 2.602 57 M HA 0.521 5.001 4.480 -0.000 0.000 0.312 57 M C -0.128 176.175 176.300 0.004 0.000 1.181 57 M CA -0.667 54.633 55.300 0.000 0.000 0.910 57 M CB 2.342 34.939 32.600 -0.006 0.000 1.723 57 M HN 0.004 nan 8.290 nan 0.000 0.459 58 S N 1.657 117.355 115.700 -0.002 0.000 2.465 58 S HA 0.535 5.005 4.470 -0.000 0.000 0.279 58 S C -0.523 174.064 174.600 -0.022 0.000 1.201 58 S CA -0.702 57.494 58.200 -0.007 0.000 1.053 58 S CB 0.533 63.728 63.200 -0.008 0.000 0.953 58 S HN 0.425 nan 8.310 nan 0.000 0.488 59 V N 4.423 124.320 119.914 -0.028 0.000 2.588 59 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 59 V C -0.157 175.905 176.094 -0.053 0.000 1.042 59 V CA -1.012 61.264 62.300 -0.041 0.000 0.877 59 V CB 1.986 33.787 31.823 -0.037 0.000 0.996 59 V HN 0.721 nan 8.190 nan 0.000 0.425 60 K N 2.373 122.734 120.400 -0.065 0.000 2.278 60 K HA 0.128 4.448 4.320 -0.000 0.000 0.289 60 K C 1.219 177.763 176.600 -0.093 0.000 1.080 60 K CA 0.172 56.413 56.287 -0.077 0.000 0.934 60 K CB 0.591 33.042 32.500 -0.082 0.000 1.093 60 K HN 0.873 nan 8.250 nan 0.000 0.459 61 S N 0.481 116.127 115.700 -0.090 0.000 2.555 61 S HA -0.116 4.354 4.470 -0.000 0.000 0.230 61 S C 1.863 176.381 174.600 -0.137 0.000 0.978 61 S CA 0.588 58.730 58.200 -0.096 0.000 0.934 61 S CB -0.641 62.517 63.200 -0.070 0.000 0.766 61 S HN 0.806 nan 8.310 nan 0.000 0.533 62 C N 0.308 119.519 119.300 -0.147 0.000 2.539 62 C HA 0.318 4.778 4.460 -0.000 0.000 0.271 62 C C 1.381 176.252 174.990 -0.198 0.000 1.412 62 C CA 0.013 58.924 59.018 -0.179 0.000 1.729 62 C CB -1.862 25.795 27.740 -0.138 0.000 1.739 62 C HN 0.472 nan 8.230 nan 0.000 0.570 63 T N 0.960 115.394 114.554 -0.200 0.000 3.331 63 T HA 0.414 4.764 4.350 -0.000 0.000 0.282 63 T C -0.418 174.111 174.700 -0.284 0.000 1.010 63 T CA 0.162 62.124 62.100 -0.230 0.000 0.928 63 T CB -0.242 68.530 68.868 -0.160 0.000 1.154 63 T HN 0.688 nan 8.240 nan 0.000 0.516 64 M N 1.006 120.397 119.600 -0.349 0.000 2.413 64 M HA 0.565 5.045 4.480 -0.000 0.000 0.287 64 M C -1.855 174.214 176.300 -0.386 0.000 1.186 64 M CA -0.798 54.311 55.300 -0.319 0.000 0.927 64 M CB 1.715 34.231 32.600 -0.139 0.000 1.715 64 M HN -0.036 nan 8.290 nan 0.000 0.478 65 F N 1.726 121.665 119.950 -0.020 0.000 2.375 65 F HA 0.541 5.068 4.527 -0.000 0.000 0.333 65 F C 1.354 177.123 175.800 -0.053 0.000 1.104 65 F CA 0.226 58.214 58.000 -0.021 0.000 1.149 65 F CB 1.167 40.154 39.000 -0.022 0.000 1.190 65 F HN 0.807 nan 8.300 nan 0.000 0.533 66 A N 1.686 124.576 122.820 0.118 0.000 1.948 66 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 66 A C 2.166 179.670 177.584 -0.134 0.000 1.177 66 A CA 2.348 54.328 52.037 -0.096 0.000 0.636 66 A CB -1.335 17.470 19.000 -0.325 0.000 0.815 66 A HN 0.765 nan 8.150 nan 0.000 0.449 67 V N -2.411 117.472 119.914 -0.051 0.000 2.594 67 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 67 V C 2.021 178.097 176.094 -0.031 0.000 1.069 67 V CA 2.208 64.467 62.300 -0.069 0.000 1.082 67 V CB -1.314 30.477 31.823 -0.054 0.000 0.680 67 V HN 0.639 nan 8.190 nan 0.000 0.469 68 Q N 0.867 120.685 119.800 0.030 0.000 2.364 68 Q HA 0.140 4.480 4.340 -0.000 0.000 0.207 68 Q C 2.078 178.073 176.000 -0.010 0.000 0.970 68 Q CA 1.329 57.148 55.803 0.027 0.000 0.888 68 Q CB -0.253 28.522 28.738 0.061 0.000 0.951 68 Q HN 0.788 nan 8.270 nan 0.000 0.469 69 A N 0.731 123.530 122.820 -0.035 0.000 2.345 69 A HA 0.036 4.356 4.320 -0.000 0.000 0.225 69 A C 0.321 177.869 177.584 -0.060 0.000 1.243 69 A CA -0.428 51.586 52.037 -0.039 0.000 0.875 69 A CB -0.079 18.903 19.000 -0.030 0.000 0.929 69 A HN 0.151 nan 8.150 nan 0.000 0.502 70 N N 0.710 119.363 118.700 -0.078 0.000 2.357 70 N HA 0.250 4.990 4.740 -0.000 0.000 0.257 70 N C 1.305 176.781 175.510 -0.056 0.000 1.250 70 N CA 1.722 54.719 53.050 -0.089 0.000 0.862 70 N CB 0.211 38.644 38.487 -0.091 0.000 1.066 70 N HN 0.636 nan 8.380 nan 0.000 0.468 71 G N 1.110 109.879 108.800 -0.053 0.000 2.179 71 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 71 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 71 G C 0.288 175.178 174.900 -0.017 0.000 0.977 71 G CA 0.539 45.621 45.100 -0.031 0.000 0.641 71 G HN 0.961 nan 8.290 nan 0.000 0.533 72 A N -0.291 122.520 122.820 -0.015 0.000 2.287 72 A HA 0.789 5.109 4.320 -0.000 0.000 0.273 72 A C 0.686 178.272 177.584 0.004 0.000 1.091 72 A CA 0.901 52.936 52.037 -0.004 0.000 0.817 72 A CB 1.048 20.046 19.000 -0.003 0.000 1.069 72 A HN 1.470 nan 8.150 nan 0.000 0.492 73 S N 0.281 115.984 115.700 0.005 0.000 2.433 73 S HA 0.630 5.100 4.470 -0.000 0.000 0.310 73 S C -0.620 173.985 174.600 0.009 0.000 1.097 73 S CA -0.491 57.712 58.200 0.006 0.000 1.103 73 S CB -0.277 62.924 63.200 0.001 0.000 0.992 73 S HN 0.447 nan 8.310 nan 0.000 0.469 74 I N 3.714 124.291 120.570 0.012 0.000 2.530 74 I HA 0.395 4.565 4.170 -0.000 0.000 0.297 74 I C -0.244 175.867 176.117 -0.010 0.000 1.011 74 I CA -0.608 60.697 61.300 0.008 0.000 1.107 74 I CB 2.530 40.545 38.000 0.026 0.000 1.285 74 I HN 0.456 nan 8.210 nan 0.000 0.436 75 T N 2.973 117.511 114.554 -0.026 0.000 2.824 75 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 75 T C -0.012 174.643 174.700 -0.076 0.000 0.993 75 T CA -0.665 61.398 62.100 -0.063 0.000 0.967 75 T CB 1.598 70.407 68.868 -0.099 0.000 0.960 75 T HN 0.757 nan 8.240 nan 0.000 0.441 76 T N -0.238 114.266 114.554 -0.084 0.000 2.919 76 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 76 T C 1.321 175.944 174.700 -0.127 0.000 1.020 76 T CA -0.830 61.209 62.100 -0.102 0.000 0.994 76 T CB 0.798 69.610 68.868 -0.093 0.000 1.180 76 T HN 0.221 nan 8.240 nan 0.000 0.566 77 I N 0.861 121.344 120.570 -0.146 0.000 2.335 77 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 77 I C 2.082 178.125 176.117 -0.124 0.000 1.129 77 I CA 1.537 62.745 61.300 -0.154 0.000 1.402 77 I CB -0.807 37.086 38.000 -0.178 0.000 1.069 77 I HN 0.780 nan 8.210 nan 0.000 0.424 78 E N 0.091 120.230 120.200 -0.103 0.000 2.265 78 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 78 E C 2.083 178.648 176.600 -0.058 0.000 0.996 78 E CA 1.078 57.435 56.400 -0.071 0.000 0.832 78 E CB -0.564 29.102 29.700 -0.057 0.000 0.756 78 E HN 0.579 nan 8.360 nan 0.000 0.491 79 G N -0.545 108.208 108.800 -0.077 0.000 2.985 79 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.209 79 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.209 79 G C 1.175 176.010 174.900 -0.108 0.000 1.165 79 G CA -0.067 44.986 45.100 -0.079 0.000 0.776 79 G HN 0.053 nan 8.290 nan 0.000 0.541 80 M N 0.840 120.368 119.600 -0.120 0.000 2.357 80 M HA 0.280 4.760 4.480 -0.000 0.000 0.266 80 M C 1.668 177.920 176.300 -0.080 0.000 1.095 80 M CA 0.060 55.276 55.300 -0.139 0.000 1.156 80 M CB -0.534 31.972 32.600 -0.157 0.000 1.365 80 M HN 0.180 nan 8.290 nan 0.000 0.447 81 A N 0.997 123.784 122.820 -0.055 0.000 2.386 81 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 81 A C 0.417 177.989 177.584 -0.020 0.000 1.082 81 A CA -0.079 51.941 52.037 -0.028 0.000 0.789 81 A CB 0.029 19.017 19.000 -0.020 0.000 1.025 81 A HN 0.415 nan 8.150 nan 0.000 0.490 82 A N 2.223 125.039 122.820 -0.006 0.000 2.366 82 A HA 0.531 4.851 4.320 -0.000 0.000 0.249 82 A C -1.418 176.166 177.584 0.000 0.000 1.084 82 A CA -0.978 51.057 52.037 -0.003 0.000 0.794 82 A CB -0.412 18.592 19.000 0.006 0.000 1.034 82 A HN 0.588 nan 8.150 nan 0.000 0.491 83 P HA -0.110 nan 4.420 nan 0.000 0.220 83 P C 0.473 177.779 177.300 0.010 0.000 1.148 83 P CA 1.482 64.587 63.100 0.008 0.000 0.803 83 P CB 0.002 31.707 31.700 0.008 0.000 0.782 84 D N -1.584 118.822 120.400 0.009 0.000 2.363 84 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 84 D C 1.471 177.777 176.300 0.010 0.000 1.020 84 D CA 0.740 54.746 54.000 0.010 0.000 0.892 84 D CB -0.881 39.926 40.800 0.010 0.000 0.900 84 D HN 0.240 nan 8.370 nan 0.000 0.531 85 G N -0.651 108.155 108.800 0.009 0.000 2.217 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 85 G C 0.474 175.381 174.900 0.012 0.000 0.990 85 G CA 0.285 45.390 45.100 0.009 0.000 0.627 85 G HN 0.637 nan 8.290 nan 0.000 0.522 86 T N 2.187 116.750 114.554 0.015 0.000 2.853 86 T HA 0.501 4.851 4.350 -0.000 0.000 0.298 86 T C 1.058 175.771 174.700 0.022 0.000 0.978 86 T CA -0.375 61.739 62.100 0.022 0.000 1.152 86 T CB -0.006 68.877 68.868 0.025 0.000 0.914 86 T HN 0.376 nan 8.240 nan 0.000 0.539 87 L N 4.709 125.949 121.223 0.029 0.000 2.461 87 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 87 L C 1.479 178.375 176.870 0.043 0.000 1.197 87 L CA -0.637 54.220 54.840 0.028 0.000 0.836 87 L CB 0.551 42.631 42.059 0.035 0.000 1.105 87 L HN 0.801 nan 8.230 nan 0.000 0.477 88 S N 1.559 117.279 115.700 0.033 0.000 2.587 88 S HA 0.149 4.619 4.470 -0.000 0.000 0.260 88 S C 1.170 175.831 174.600 0.103 0.000 1.353 88 S CA -0.109 58.123 58.200 0.053 0.000 0.995 88 S CB 1.164 64.382 63.200 0.029 0.000 0.912 88 S HN 0.702 nan 8.310 nan 0.000 0.568 89 A N 1.022 123.918 122.820 0.127 0.000 1.908 89 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 89 A C 2.237 179.969 177.584 0.245 0.000 1.181 89 A CA 1.645 53.796 52.037 0.190 0.000 0.627 89 A CB -1.146 17.946 19.000 0.154 0.000 0.818 89 A HN 0.820 nan 8.150 nan 0.000 0.445 90 L N -1.087 120.261 121.223 0.208 0.000 2.027 90 L HA -0.253 4.087 4.340 -0.000 0.000 0.206 90 L C 2.951 179.969 176.870 0.247 0.000 1.074 90 L CA 1.686 56.685 54.840 0.265 0.000 0.745 90 L CB -0.556 41.613 42.059 0.183 0.000 0.898 90 L HN 0.480 nan 8.230 nan 0.000 0.433 91 Q N -0.440 119.421 119.800 0.101 0.000 2.096 91 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 91 Q C 2.139 178.206 176.000 0.112 0.000 0.982 91 Q CA 1.954 57.790 55.803 0.056 0.000 0.850 91 Q CB -0.157 28.583 28.738 0.004 0.000 0.901 91 Q HN 0.467 nan 8.270 nan 0.000 0.422 92 E N -0.127 120.140 120.200 0.112 0.000 2.077 92 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 92 E C 2.013 178.556 176.600 -0.094 0.000 0.989 92 E CA 1.153 57.592 56.400 0.065 0.000 0.800 92 E CB -0.210 29.580 29.700 0.152 0.000 0.746 92 E HN 0.419 nan 8.360 nan 0.000 0.452 93 G N -0.041 108.738 108.800 -0.034 0.000 2.422 93 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 93 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 93 G C 1.230 176.015 174.900 -0.191 0.000 1.146 93 G CA 0.544 45.439 45.100 -0.341 0.000 0.769 93 G HN 0.231 nan 8.290 nan 0.000 0.547 94 F N 0.641 120.530 119.950 -0.101 0.000 2.171 94 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 94 F C 2.717 178.479 175.800 -0.064 0.000 1.090 94 F CA 1.465 59.429 58.000 -0.061 0.000 1.293 94 F CB -0.173 38.813 39.000 -0.023 0.000 1.013 94 F HN 0.062 nan 8.300 nan 0.000 0.486 95 R N -0.413 120.139 120.500 0.086 0.000 2.062 95 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 95 R C 2.218 178.488 176.300 -0.049 0.000 1.128 95 R CA 1.256 57.377 56.100 0.034 0.000 0.960 95 R CB -0.149 30.166 30.300 0.025 0.000 0.855 95 R HN 0.072 nan 8.270 nan 0.000 0.432 96 M N -0.104 119.384 119.600 -0.187 0.000 2.149 96 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 96 M C 1.631 177.830 176.300 -0.168 0.000 1.064 96 M CA 1.463 56.618 55.300 -0.242 0.000 1.102 96 M CB -0.325 31.940 32.600 -0.559 0.000 1.369 96 M HN 0.237 nan 8.290 nan 0.000 0.408 97 M N -1.692 117.793 119.600 -0.192 0.000 2.431 97 M HA 0.067 4.547 4.480 -0.000 0.000 0.237 97 M C -0.051 176.239 176.300 -0.018 0.000 1.130 97 M CA 0.167 55.399 55.300 -0.113 0.000 1.002 97 M CB -1.322 31.177 32.600 -0.170 0.000 1.524 97 M HN 0.370 nan 8.290 nan 0.000 0.482 98 H N 0.571 119.573 119.070 -0.113 0.000 2.748 98 H HA -0.134 4.422 4.556 -0.000 0.000 0.322 98 H C 0.902 176.177 175.328 -0.088 0.000 1.208 98 H CA 0.631 56.636 56.048 -0.071 0.000 1.151 98 H CB -1.662 28.069 29.762 -0.053 0.000 1.505 98 H HN 0.495 nan 8.280 nan 0.000 0.429 99 G N 0.581 109.265 108.800 -0.194 0.000 3.233 99 G HA2 0.428 4.388 3.960 -0.000 0.000 0.227 99 G HA3 0.428 4.388 3.960 -0.000 0.000 0.227 99 G C 0.415 175.278 174.900 -0.063 0.000 1.175 99 G CA 0.299 45.217 45.100 -0.303 0.000 0.781 99 G HN 0.649 nan 8.290 nan 0.000 0.542 100 L N -5.017 116.173 121.223 -0.056 0.000 2.540 100 L HA 0.724 5.064 4.340 -0.000 0.000 0.256 100 L C -0.182 176.672 176.870 -0.026 0.000 1.001 100 L CA -1.098 53.757 54.840 0.024 0.000 0.843 100 L CB 1.471 43.623 42.059 0.156 0.000 1.436 100 L HN -0.062 nan 8.230 nan 0.000 0.410 101 Q N 0.377 120.181 119.800 0.008 0.000 2.125 101 Q HA 0.105 4.445 4.340 -0.000 0.000 0.164 101 Q C 1.713 177.749 176.000 0.061 0.000 0.559 101 Q CA 0.705 56.540 55.803 0.053 0.000 0.782 101 Q CB 0.379 29.123 28.738 0.011 0.000 1.078 101 Q HN 0.955 nan 8.270 nan 0.000 0.431 102 C N 0.233 119.559 119.300 0.043 0.000 2.448 102 C HA 0.393 4.853 4.460 -0.000 0.000 0.280 102 C C 1.717 176.763 174.990 0.093 0.000 1.398 102 C CA 0.488 59.536 59.018 0.050 0.000 1.774 102 C CB -1.055 26.697 27.740 0.021 0.000 1.888 102 C HN 0.872 nan 8.230 nan 0.000 0.519 103 G N -0.823 108.042 108.800 0.109 0.000 2.179 103 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.260 103 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.260 103 G C 0.393 175.412 174.900 0.198 0.000 0.977 103 G CA 0.663 45.842 45.100 0.132 0.000 0.641 103 G HN 0.643 nan 8.290 nan 0.000 0.533 104 Y N 0.772 121.100 120.300 0.047 0.000 2.337 104 Y HA 0.028 4.578 4.550 -0.000 0.000 0.293 104 Y C 2.974 178.996 175.900 0.204 0.000 1.123 104 Y CA 2.231 60.364 58.100 0.055 0.000 1.201 104 Y CB -0.264 38.139 38.460 -0.096 0.000 1.011 104 Y HN 0.771 nan 8.280 nan 0.000 0.545 105 C N -1.998 117.415 119.300 0.188 0.000 2.594 105 C HA 0.105 4.565 4.460 -0.000 0.000 0.265 105 C C 2.243 177.254 174.990 0.034 0.000 1.351 105 C CA 0.641 59.721 59.018 0.103 0.000 1.744 105 C CB -1.365 26.443 27.740 0.113 0.000 1.890 105 C HN 0.425 nan 8.230 nan 0.000 0.551 106 T N 2.706 117.275 114.554 0.025 0.000 2.777 106 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 106 T C -0.363 174.217 174.700 -0.199 0.000 1.040 106 T CA 2.084 64.136 62.100 -0.079 0.000 1.141 106 T CB -1.203 67.637 68.868 -0.046 0.000 0.868 106 T HN 0.419 nan 8.240 nan 0.000 0.444 107 P HA -0.044 nan 4.420 nan 0.000 0.215 107 P C 1.782 178.961 177.300 -0.201 0.000 1.157 107 P CA 1.174 64.132 63.100 -0.237 0.000 0.868 107 P CB -0.457 31.045 31.700 -0.330 0.000 0.788 108 G N -1.161 107.543 108.800 -0.161 0.000 2.408 108 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 108 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 108 G C 1.490 176.349 174.900 -0.068 0.000 1.150 108 G CA 0.632 45.669 45.100 -0.104 0.000 0.776 108 G HN 0.096 nan 8.290 nan 0.000 0.542 109 M N 0.328 119.891 119.600 -0.060 0.000 2.117 109 M HA 0.096 4.576 4.480 -0.000 0.000 0.262 109 M C 2.615 178.867 176.300 -0.080 0.000 1.065 109 M CA 1.022 56.323 55.300 0.002 0.000 1.114 109 M CB -0.756 31.907 32.600 0.106 0.000 1.361 109 M HN 0.227 nan 8.290 nan 0.000 0.408 110 I N -0.463 119.921 120.570 -0.310 0.000 2.252 110 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 110 I C 2.318 178.372 176.117 -0.106 0.000 1.102 110 I CA 0.883 61.989 61.300 -0.324 0.000 1.385 110 I CB -0.273 37.443 38.000 -0.473 0.000 1.064 110 I HN 0.228 nan 8.210 nan 0.000 0.414 111 M N 0.051 119.590 119.600 -0.102 0.000 2.132 111 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 111 M C 2.354 178.676 176.300 0.037 0.000 1.065 111 M CA 1.581 56.859 55.300 -0.036 0.000 1.122 111 M CB -1.335 31.221 32.600 -0.072 0.000 1.365 111 M HN 0.112 nan 8.290 nan 0.000 0.411 112 R N 0.508 121.017 120.500 0.015 0.000 2.073 112 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 112 R C 2.096 178.435 176.300 0.066 0.000 1.134 112 R CA 2.272 58.393 56.100 0.035 0.000 0.952 112 R CB -0.882 29.433 30.300 0.026 0.000 0.850 112 R HN 0.283 nan 8.270 nan 0.000 0.433 113 S N -0.284 115.471 115.700 0.092 0.000 2.402 113 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 113 S C 1.584 176.257 174.600 0.121 0.000 1.021 113 S CA 1.269 59.545 58.200 0.127 0.000 0.974 113 S CB -0.556 62.769 63.200 0.209 0.000 0.800 113 S HN 0.610 nan 8.310 nan 0.000 0.484 114 H N 1.888 120.973 119.070 0.024 0.000 2.319 114 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 114 H C 2.274 177.612 175.328 0.016 0.000 1.092 114 H CA 2.093 58.151 56.048 0.016 0.000 1.302 114 H CB -0.105 29.650 29.762 -0.011 0.000 1.373 114 H HN 0.095 nan 8.280 nan 0.000 0.497 115 R N 0.187 120.657 120.500 -0.051 0.000 2.090 115 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 115 R C 2.342 178.602 176.300 -0.067 0.000 1.110 115 R CA 1.174 57.214 56.100 -0.102 0.000 0.973 115 R CB -1.084 29.213 30.300 -0.006 0.000 0.869 115 R HN 0.452 nan 8.270 nan 0.000 0.440 116 L N 0.361 121.577 121.223 -0.011 0.000 2.013 116 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 116 L C 1.775 178.644 176.870 -0.001 0.000 1.073 116 L CA 1.865 56.712 54.840 0.012 0.000 0.753 116 L CB -0.482 41.606 42.059 0.048 0.000 0.890 116 L HN 0.287 nan 8.230 nan 0.000 0.432 117 L N -1.229 119.987 121.223 -0.012 0.000 2.376 117 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 117 L C 2.461 179.296 176.870 -0.058 0.000 1.133 117 L CA 0.615 55.447 54.840 -0.014 0.000 0.816 117 L CB -0.429 41.639 42.059 0.015 0.000 0.933 117 L HN 0.452 nan 8.230 nan 0.000 0.449 118 Q N -0.086 119.647 119.800 -0.112 0.000 2.137 118 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 118 Q C 1.908 177.869 176.000 -0.064 0.000 0.960 118 Q CA 0.985 56.722 55.803 -0.111 0.000 0.847 118 Q CB 0.080 28.712 28.738 -0.176 0.000 0.915 118 Q HN 0.525 nan 8.270 nan 0.000 0.448 119 E N 0.903 121.075 120.200 -0.048 0.000 2.085 119 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 119 E C 0.597 177.187 176.600 -0.016 0.000 0.994 119 E CA 0.813 57.200 56.400 -0.022 0.000 0.801 119 E CB 0.114 29.812 29.700 -0.002 0.000 0.743 119 E HN 0.047 nan 8.360 nan 0.000 0.453 120 N N -0.920 117.772 118.700 -0.012 0.000 2.653 120 N HA 0.123 4.863 4.740 -0.000 0.000 0.261 120 N C -2.576 172.926 175.510 -0.013 0.000 1.216 120 N CA -1.732 51.312 53.050 -0.010 0.000 0.784 120 N CB 1.242 39.738 38.487 0.016 0.000 1.327 120 N HN -0.260 nan 8.380 nan 0.000 0.539 121 P HA 0.027 nan 4.420 nan 0.000 0.226 121 P C -0.108 177.172 177.300 -0.033 0.000 1.153 121 P CA 0.827 63.909 63.100 -0.031 0.000 0.777 121 P CB 0.477 32.150 31.700 -0.045 0.000 0.794 122 S N -0.256 115.400 115.700 -0.073 0.000 2.112 122 S HA 0.330 4.800 4.470 -0.000 0.000 0.151 122 S C -2.737 171.829 174.600 -0.056 0.000 1.723 122 S CA -1.608 56.517 58.200 -0.124 0.000 1.263 122 S CB -0.095 62.896 63.200 -0.349 0.000 1.194 122 S HN -0.101 nan 8.310 nan 0.000 0.419 123 P HA 0.273 nan 4.420 nan 0.000 0.282 123 P C 0.317 177.811 177.300 0.324 0.000 1.249 123 P CA -0.195 63.003 63.100 0.163 0.000 0.806 123 P CB 0.916 32.690 31.700 0.123 0.000 0.984 124 T N -1.855 112.881 114.554 0.303 0.000 2.726 124 T HA 0.036 4.386 4.350 -0.000 0.000 0.294 124 T C 1.295 176.059 174.700 0.106 0.000 1.013 124 T CA -0.166 62.065 62.100 0.217 0.000 0.996 124 T CB 0.507 69.465 68.868 0.150 0.000 1.016 124 T HN 0.545 nan 8.240 nan 0.000 0.529 125 E N 0.437 120.658 120.200 0.034 0.000 2.051 125 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 125 E C 2.329 178.958 176.600 0.048 0.000 0.991 125 E CA 1.165 57.582 56.400 0.029 0.000 0.799 125 E CB -0.685 29.013 29.700 -0.003 0.000 0.748 125 E HN 0.784 nan 8.360 nan 0.000 0.449 126 A N 0.915 123.760 122.820 0.042 0.000 1.933 126 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 126 A C 1.939 179.577 177.584 0.091 0.000 1.175 126 A CA 1.691 53.757 52.037 0.049 0.000 0.628 126 A CB -0.524 18.488 19.000 0.019 0.000 0.814 126 A HN 0.367 nan 8.150 nan 0.000 0.444 127 E N -0.340 119.915 120.200 0.091 0.000 2.110 127 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 127 E C 1.842 178.535 176.600 0.155 0.000 0.988 127 E CA 1.135 57.611 56.400 0.128 0.000 0.804 127 E CB -0.274 29.489 29.700 0.105 0.000 0.745 127 E HN 0.716 nan 8.360 nan 0.000 0.458 128 I N 0.751 121.391 120.570 0.118 0.000 2.142 128 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 128 I C 2.501 178.670 176.117 0.086 0.000 1.078 128 I CA 1.205 62.566 61.300 0.101 0.000 1.343 128 I CB -0.224 37.828 38.000 0.087 0.000 1.046 128 I HN 0.019 nan 8.210 nan 0.000 0.405 129 R N -0.009 120.536 120.500 0.076 0.000 2.081 129 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 129 R C 2.360 178.682 176.300 0.036 0.000 1.131 129 R CA 1.772 57.888 56.100 0.027 0.000 0.960 129 R CB -0.550 29.757 30.300 0.013 0.000 0.856 129 R HN 0.249 nan 8.270 nan 0.000 0.436 130 F N 0.887 120.820 119.950 -0.030 0.000 2.134 130 F HA -0.048 4.479 4.527 0.000 0.000 0.299 130 F C 2.134 177.925 175.800 -0.014 0.000 1.097 130 F CA 1.683 59.667 58.000 -0.026 0.000 1.264 130 F CB -0.520 38.472 39.000 -0.013 0.000 1.001 130 F HN 0.006 nan 8.300 nan 0.000 0.479 131 G N 0.631 109.476 108.800 0.075 0.000 2.509 131 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 131 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 131 G C 1.321 176.191 174.900 -0.050 0.000 1.124 131 G CA 0.925 46.035 45.100 0.017 0.000 0.776 131 G HN 0.613 nan 8.290 nan 0.000 0.547 132 I N -2.340 118.197 120.570 -0.054 0.000 3.877 132 I HA 0.465 4.635 4.170 -0.000 0.000 0.332 132 I C 1.723 177.779 176.117 -0.102 0.000 1.525 132 I CA -0.045 61.232 61.300 -0.038 0.000 1.146 132 I CB 0.460 38.487 38.000 0.046 0.000 1.137 132 I HN -0.087 nan 8.210 nan 0.000 0.424 133 G N 1.475 110.150 108.800 -0.209 0.000 2.470 133 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 133 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 133 G C 1.360 176.175 174.900 -0.141 0.000 1.121 133 G CA 0.704 45.668 45.100 -0.227 0.000 0.766 133 G HN 0.583 nan 8.290 nan 0.000 0.553 134 G N -0.422 108.310 108.800 -0.115 0.000 3.026 134 G HA2 0.099 4.059 3.960 -0.000 0.000 0.208 134 G HA3 0.099 4.059 3.960 -0.000 0.000 0.208 134 G C 0.397 175.295 174.900 -0.003 0.000 1.169 134 G CA -0.430 44.634 45.100 -0.060 0.000 0.788 134 G HN 0.340 nan 8.290 nan 0.000 0.533 135 N N 0.564 119.279 118.700 0.025 0.000 2.448 135 N HA 0.362 5.102 4.740 -0.000 0.000 0.279 135 N C -0.988 174.627 175.510 0.175 0.000 1.025 135 N CA -0.336 52.766 53.050 0.087 0.000 0.898 135 N CB 2.306 40.851 38.487 0.097 0.000 1.303 135 N HN -0.021 nan 8.380 nan 0.000 0.495 136 L N 1.278 122.609 121.223 0.179 0.000 2.334 136 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 136 L C 0.153 177.138 176.870 0.193 0.000 1.075 136 L CA -0.622 54.365 54.840 0.245 0.000 0.804 136 L CB 1.478 43.638 42.059 0.167 0.000 1.174 136 L HN 0.480 nan 8.230 nan 0.000 0.438 137 C N 3.181 122.551 119.300 0.117 0.000 2.482 137 C HA 0.440 4.900 4.460 -0.000 0.000 0.317 137 C C 1.279 176.166 174.990 -0.171 0.000 1.197 137 C CA -0.630 58.328 59.018 -0.100 0.000 1.432 137 C CB 1.612 29.176 27.740 -0.293 0.000 2.062 137 C HN 0.875 nan 8.230 nan 0.000 0.471 138 R N 2.286 122.734 120.500 -0.086 0.000 2.173 138 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 138 R C 1.544 177.778 176.300 -0.110 0.000 1.035 138 R CA 1.026 57.080 56.100 -0.078 0.000 1.004 138 R CB -0.403 29.876 30.300 -0.035 0.000 0.917 138 R HN 0.883 nan 8.270 nan 0.000 0.462 139 C N -0.525 118.701 119.300 -0.124 0.000 2.524 139 C HA 0.044 4.504 4.460 -0.000 0.000 0.284 139 C C 2.547 177.446 174.990 -0.151 0.000 1.346 139 C CA 1.060 60.014 59.018 -0.107 0.000 1.739 139 C CB -0.424 27.272 27.740 -0.074 0.000 2.119 139 C HN 0.551 nan 8.230 nan 0.000 0.501 140 T N -2.387 112.026 114.554 -0.236 0.000 3.051 140 T HA 0.291 4.641 4.350 -0.000 0.000 0.255 140 T C 1.645 176.206 174.700 -0.231 0.000 1.085 140 T CA 1.265 63.216 62.100 -0.248 0.000 1.109 140 T CB -0.246 68.459 68.868 -0.271 0.000 0.921 140 T HN 0.883 nan 8.240 nan 0.000 0.488 141 G N 0.956 109.567 108.800 -0.315 0.000 2.168 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 141 G C 0.573 175.448 174.900 -0.041 0.000 0.997 141 G CA 0.583 45.578 45.100 -0.175 0.000 0.708 141 G HN 0.664 nan 8.290 nan 0.000 0.520 142 Y N -3.036 117.246 120.300 -0.030 0.000 4.138 142 Y HA -0.404 4.146 4.550 0.000 0.000 0.347 142 Y C 2.095 177.966 175.900 -0.049 0.000 1.116 142 Y CA 2.607 60.689 58.100 -0.030 0.000 2.132 142 Y CB -1.765 36.691 38.460 -0.007 0.000 0.967 142 Y HN 0.575 nan 8.280 nan 0.000 0.470 143 Q N 0.648 120.494 119.800 0.078 0.000 2.096 143 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 143 Q C 1.589 177.576 176.000 -0.022 0.000 0.982 143 Q CA 2.137 57.959 55.803 0.032 0.000 0.850 143 Q CB -0.132 28.617 28.738 0.019 0.000 0.901 143 Q HN 0.618 nan 8.270 nan 0.000 0.422 144 N N -0.030 118.626 118.700 -0.074 0.000 2.409 144 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 144 N C 1.586 176.965 175.510 -0.218 0.000 1.032 144 N CA 0.776 53.750 53.050 -0.128 0.000 0.898 144 N CB -0.036 38.355 38.487 -0.161 0.000 0.971 144 N HN 0.351 nan 8.380 nan 0.000 0.441 145 I N 0.097 120.545 120.570 -0.204 0.000 2.226 145 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 145 I C 1.890 177.890 176.117 -0.195 0.000 1.100 145 I CA 0.766 61.887 61.300 -0.297 0.000 1.374 145 I CB -0.264 37.701 38.000 -0.058 0.000 1.057 145 I HN -0.084 nan 8.210 nan 0.000 0.413 146 V N 1.067 120.949 119.914 -0.053 0.000 2.287 146 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 146 V C 2.455 178.528 176.094 -0.034 0.000 1.053 146 V CA 1.871 64.164 62.300 -0.012 0.000 1.027 146 V CB -0.734 31.101 31.823 0.020 0.000 0.646 146 V HN 0.397 nan 8.190 nan 0.000 0.447 147 K N 0.153 120.519 120.400 -0.057 0.000 2.063 147 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 147 K C 2.333 178.910 176.600 -0.040 0.000 1.048 147 K CA 1.484 57.752 56.287 -0.033 0.000 0.928 147 K CB -0.457 32.021 32.500 -0.038 0.000 0.713 147 K HN 0.486 nan 8.250 nan 0.000 0.442 148 A N 1.570 124.273 122.820 -0.195 0.000 1.908 148 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 148 A C 2.124 179.693 177.584 -0.025 0.000 1.181 148 A CA 1.424 53.300 52.037 -0.268 0.000 0.627 148 A CB -0.579 17.895 19.000 -0.878 0.000 0.818 148 A HN 0.189 nan 8.150 nan 0.000 0.445 149 I N -0.759 119.798 120.570 -0.022 0.000 2.315 149 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 149 I C 2.766 178.965 176.117 0.137 0.000 1.117 149 I CA 1.316 62.689 61.300 0.122 0.000 1.404 149 I CB -0.427 37.644 38.000 0.119 0.000 1.071 149 I HN 0.430 nan 8.210 nan 0.000 0.419 150 Q N -0.167 119.698 119.800 0.109 0.000 2.096 150 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 150 Q C 2.183 178.272 176.000 0.148 0.000 0.982 150 Q CA 2.090 57.965 55.803 0.120 0.000 0.850 150 Q CB -0.396 28.392 28.738 0.084 0.000 0.901 150 Q HN 0.536 nan 8.270 nan 0.000 0.422 151 Y N 0.885 121.203 120.300 0.029 0.000 2.128 151 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 151 Y C 2.205 178.139 175.900 0.057 0.000 1.154 151 Y CA 1.503 59.625 58.100 0.036 0.000 1.149 151 Y CB -0.417 38.057 38.460 0.022 0.000 0.976 151 Y HN 0.084 nan 8.280 nan 0.000 0.505 152 A N 0.544 123.577 122.820 0.355 0.000 1.902 152 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 152 A C 2.431 180.079 177.584 0.107 0.000 1.181 152 A CA 1.913 54.106 52.037 0.260 0.000 0.623 152 A CB -1.536 17.631 19.000 0.279 0.000 0.818 152 A HN 0.629 nan 8.150 nan 0.000 0.443 153 A N -0.142 122.738 122.820 0.101 0.000 1.902 153 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 153 A C 2.489 180.086 177.584 0.021 0.000 1.181 153 A CA 2.116 54.192 52.037 0.064 0.000 0.623 153 A CB -0.979 18.072 19.000 0.086 0.000 0.818 153 A HN 1.066 nan 8.150 nan 0.000 0.443 154 A N -0.444 122.373 122.820 -0.004 0.000 1.969 154 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 154 A C 2.054 179.579 177.584 -0.098 0.000 1.169 154 A CA 2.247 54.258 52.037 -0.044 0.000 0.635 154 A CB -0.351 18.606 19.000 -0.073 0.000 0.810 154 A HN 0.417 nan 8.150 nan 0.000 0.445 155 K N 0.491 120.796 120.400 -0.157 0.000 2.026 155 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 155 K C 1.571 178.142 176.600 -0.048 0.000 1.048 155 K CA 1.695 57.897 56.287 -0.142 0.000 0.929 155 K CB -0.627 31.785 32.500 -0.147 0.000 0.713 155 K HN 0.482 nan 8.250 nan 0.000 0.439 156 I N 1.013 121.575 120.570 -0.014 0.000 2.226 156 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 156 I C 1.351 177.462 176.117 -0.009 0.000 1.100 156 I CA 1.190 62.493 61.300 0.004 0.000 1.374 156 I CB -0.305 37.709 38.000 0.022 0.000 1.057 156 I HN 0.207 nan 8.210 nan 0.000 0.413 157 N N 0.689 119.379 118.700 -0.016 0.000 2.446 157 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 157 N C 1.509 177.006 175.510 -0.022 0.000 1.054 157 N CA 1.112 54.150 53.050 -0.020 0.000 0.905 157 N CB 0.094 38.568 38.487 -0.023 0.000 0.973 157 N HN 0.442 nan 8.380 nan 0.000 0.448 158 G N 0.099 108.883 108.800 -0.027 0.000 2.155 158 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 158 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 158 G C -0.221 174.666 174.900 -0.021 0.000 0.983 158 G CA 0.700 45.784 45.100 -0.026 0.000 0.676 158 G HN 0.424 nan 8.290 nan 0.000 0.528 159 V N 0.738 120.642 119.914 -0.017 0.000 3.000 159 V HA 0.722 4.842 4.120 -0.000 0.000 0.300 159 V C -2.305 173.801 176.094 0.020 0.000 1.251 159 V CA -1.213 61.087 62.300 -0.000 0.000 0.972 159 V CB 2.665 34.491 31.823 0.005 0.000 1.065 159 V HN 0.128 nan 8.190 nan 0.000 0.431 160 P HA 0.331 nan 4.420 nan 0.000 0.276 160 P C -0.493 176.910 177.300 0.172 0.000 1.252 160 P CA 0.023 63.164 63.100 0.068 0.000 0.802 160 P CB 1.478 33.199 31.700 0.034 0.000 1.035 161 F N 0.363 120.306 119.950 -0.011 0.000 2.294 161 F HA 0.335 4.862 4.527 -0.000 0.000 0.241 161 F C 0.560 176.360 175.800 -0.000 0.000 1.009 161 F CA 0.416 58.413 58.000 -0.005 0.000 1.165 161 F CB -0.321 38.678 39.000 -0.002 0.000 1.445 161 F HN 0.228 nan 8.300 nan 0.000 0.632 162 E N 1.014 120.936 120.200 -0.464 0.000 2.280 162 E HA 0.222 4.572 4.350 -0.000 0.000 0.261 162 E C -0.511 175.986 176.600 -0.173 0.000 1.088 162 E CA -0.638 55.487 56.400 -0.458 0.000 0.915 162 E CB 1.106 30.484 29.700 -0.536 0.000 1.141 162 E HN 0.325 nan 8.360 nan 0.000 0.433 163 E N 0.000 120.117 120.200 -0.138 0.000 2.725 163 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 163 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 163 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440