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 2jlp_1_B DATA FIRST_RESID 39 DATA SEQUENCE GTLHAAcQVQ PSATLDAAQP RVTGVVLFRQ LAPRAKLDAF FALEGFPTEP DATA SEQUENCE NSSSRAIHVH QFGDLSQGCE STGPHYNPLA VPHPQHPGDF GNFAVRDGSL DATA SEQUENCE WRYRAGLAAS LAGPHSIVGR AVVVHAGEDD LGRGGNQASV ENGNAGRRLA DATA SEQUENCE CcVVGVCGPG LWERQA 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 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 39 G C 0.000 174.872 174.900 -0.046 0.000 0.946 39 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 40 T N 2.019 116.537 114.554 -0.059 0.000 2.940 40 T HA 0.386 4.735 4.350 -0.001 0.000 0.309 40 T C 0.596 175.190 174.700 -0.176 0.000 1.056 40 T CA 0.337 62.343 62.100 -0.156 0.000 1.137 40 T CB 0.480 69.237 68.868 -0.185 0.000 0.976 40 T HN 0.365 nan 8.240 nan 0.000 0.547 41 L N 2.994 124.049 121.223 -0.280 0.000 2.334 41 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 41 L C -0.245 176.373 176.870 -0.419 0.000 1.014 41 L CA -0.916 53.803 54.840 -0.203 0.000 0.815 41 L CB 1.375 43.362 42.059 -0.121 0.000 1.268 41 L HN 0.732 nan 8.230 nan 0.000 0.428 42 H N 0.838 119.868 119.070 -0.067 0.000 2.747 42 H HA 0.847 5.402 4.556 -0.001 0.000 0.371 42 H C -0.750 174.596 175.328 0.029 0.000 1.161 42 H CA -0.516 55.500 56.048 -0.053 0.000 1.167 42 H CB 2.148 31.887 29.762 -0.039 0.000 1.732 42 H HN 0.720 nan 8.280 nan 0.000 0.544 43 A N 0.958 123.916 122.820 0.230 0.000 2.587 43 A HA 0.894 5.214 4.320 -0.001 0.000 0.293 43 A C -1.456 176.290 177.584 0.269 0.000 1.087 43 A CA -0.188 51.991 52.037 0.237 0.000 0.692 43 A CB 1.445 20.594 19.000 0.249 0.000 1.291 43 A HN 0.841 nan 8.150 nan 0.000 0.407 44 A N -0.614 122.328 122.820 0.204 0.000 2.498 44 A HA 0.760 5.080 4.320 -0.001 0.000 0.298 44 A C -1.070 176.585 177.584 0.118 0.000 1.075 44 A CA -0.340 51.770 52.037 0.121 0.000 0.714 44 A CB 1.356 20.404 19.000 0.079 0.000 1.299 44 A HN 2.076 nan 8.150 nan 0.000 0.407 45 c N 1.051 119.682 118.600 0.051 0.000 2.620 45 c HA 0.609 5.179 4.570 -0.001 0.000 0.356 45 c C -0.678 173.416 174.090 0.006 0.000 1.082 45 c CA -0.244 56.124 56.329 0.066 0.000 1.293 45 c CB 0.817 43.411 42.510 0.140 0.000 1.836 45 c HN 0.953 nan 8.230 nan 0.000 0.453 46 Q N 3.816 123.623 119.800 0.013 0.000 2.566 46 Q HA 0.415 4.754 4.340 -0.001 0.000 0.221 46 Q C -0.275 175.718 176.000 -0.012 0.000 1.195 46 Q CA 0.002 55.802 55.803 -0.005 0.000 0.967 46 Q CB 0.530 29.270 28.738 0.002 0.000 1.337 46 Q HN 0.692 nan 8.270 nan 0.000 0.553 47 V N 4.595 124.493 119.914 -0.026 0.000 2.540 47 V HA 0.022 4.141 4.120 -0.001 0.000 0.297 47 V C 0.233 176.300 176.094 -0.045 0.000 1.024 47 V CA 0.476 62.756 62.300 -0.034 0.000 1.105 47 V CB 0.527 32.322 31.823 -0.046 0.000 0.938 47 V HN 0.709 nan 8.190 nan 0.000 0.482 48 Q N 5.343 125.116 119.800 -0.046 0.000 2.421 48 Q HA 0.428 4.767 4.340 -0.001 0.000 0.280 48 Q C -2.734 173.226 176.000 -0.067 0.000 1.085 48 Q CA -2.132 53.639 55.803 -0.054 0.000 0.807 48 Q CB 2.583 31.300 28.738 -0.036 0.000 1.405 48 Q HN 0.400 nan 8.270 nan 0.000 0.419 49 P HA -0.096 nan 4.420 nan 0.000 0.266 49 P C -0.431 176.833 177.300 -0.061 0.000 1.193 49 P CA 0.260 63.313 63.100 -0.078 0.000 0.770 49 P CB 0.525 32.182 31.700 -0.072 0.000 0.836 50 S N 2.043 117.705 115.700 -0.064 0.000 2.549 50 S HA 0.165 4.635 4.470 -0.001 0.000 0.286 50 S C 1.644 176.221 174.600 -0.038 0.000 1.314 50 S CA 0.091 58.260 58.200 -0.052 0.000 1.062 50 S CB -0.169 62.998 63.200 -0.055 0.000 0.865 50 S HN 0.461 nan 8.310 nan 0.000 0.498 51 A N 3.655 126.457 122.820 -0.029 0.000 2.032 51 A HA -0.068 4.252 4.320 -0.001 0.000 0.221 51 A C 1.973 179.546 177.584 -0.019 0.000 1.165 51 A CA 2.030 54.054 52.037 -0.022 0.000 0.645 51 A CB -0.988 18.002 19.000 -0.017 0.000 0.807 51 A HN 1.065 nan 8.150 nan 0.000 0.453 52 T N -2.490 112.052 114.554 -0.019 0.000 3.134 52 T HA 0.510 4.859 4.350 -0.001 0.000 0.260 52 T C 0.336 175.028 174.700 -0.014 0.000 1.027 52 T CA -0.460 61.632 62.100 -0.014 0.000 0.913 52 T CB -0.503 68.359 68.868 -0.010 0.000 1.046 52 T HN 0.219 nan 8.240 nan 0.000 0.553 53 L N 3.128 124.339 121.223 -0.020 0.000 2.483 53 L HA 0.270 4.610 4.340 -0.001 0.000 0.276 53 L C 0.686 177.549 176.870 -0.012 0.000 1.213 53 L CA -0.431 54.398 54.840 -0.018 0.000 0.843 53 L CB 0.069 42.112 42.059 -0.027 0.000 1.107 53 L HN 0.462 nan 8.230 nan 0.000 0.487 54 D N 1.112 121.508 120.400 -0.007 0.000 2.383 54 D HA 0.283 4.923 4.640 -0.001 0.000 0.248 54 D C 0.815 177.111 176.300 -0.006 0.000 1.170 54 D CA -0.158 53.840 54.000 -0.004 0.000 0.977 54 D CB 1.030 41.831 40.800 0.001 0.000 1.120 54 D HN 0.524 nan 8.370 nan 0.000 0.481 55 A N 0.379 123.196 122.820 -0.004 0.000 2.125 55 A HA 0.093 4.413 4.320 -0.001 0.000 0.219 55 A C 1.994 179.576 177.584 -0.003 0.000 1.156 55 A CA 1.413 53.447 52.037 -0.005 0.000 0.671 55 A CB -0.988 18.010 19.000 -0.003 0.000 0.794 55 A HN 0.669 nan 8.150 nan 0.000 0.459 56 A N -1.214 121.606 122.820 -0.000 0.000 2.308 56 A HA 0.257 4.577 4.320 -0.001 0.000 0.217 56 A C 0.917 178.503 177.584 0.004 0.000 1.216 56 A CA -0.196 51.843 52.037 0.004 0.000 0.864 56 A CB -0.011 18.994 19.000 0.007 0.000 0.902 56 A HN 0.615 nan 8.150 nan 0.000 0.499 57 Q N 1.108 120.907 119.800 -0.001 0.000 2.259 57 Q HA 0.328 4.668 4.340 -0.001 0.000 0.246 57 Q C -2.368 173.623 176.000 -0.016 0.000 0.920 57 Q CA -2.175 53.626 55.803 -0.003 0.000 0.895 57 Q CB 0.889 29.623 28.738 -0.007 0.000 1.220 57 Q HN 0.247 nan 8.270 nan 0.000 0.439 58 P HA 0.076 nan 4.420 nan 0.000 0.272 58 P C -0.896 176.350 177.300 -0.090 0.000 1.230 58 P CA -0.077 62.997 63.100 -0.044 0.000 0.788 58 P CB 0.730 32.409 31.700 -0.034 0.000 0.949 59 R N 1.253 121.689 120.500 -0.106 0.000 2.287 59 R HA 0.404 4.744 4.340 -0.001 0.000 0.316 59 R C -0.855 175.334 176.300 -0.183 0.000 1.050 59 R CA -0.773 55.256 56.100 -0.119 0.000 0.983 59 R CB 0.965 31.219 30.300 -0.077 0.000 1.140 59 R HN 0.294 nan 8.270 nan 0.000 0.528 60 V N 3.145 122.903 119.914 -0.259 0.000 2.407 60 V HA 0.380 4.499 4.120 -0.001 0.000 0.278 60 V C 0.279 176.239 176.094 -0.223 0.000 1.037 60 V CA -0.155 61.916 62.300 -0.382 0.000 0.900 60 V CB 1.808 33.233 31.823 -0.664 0.000 0.983 60 V HN 0.672 nan 8.190 nan 0.000 0.459 61 T N 2.943 117.394 114.554 -0.172 0.000 2.903 61 T HA 0.903 5.252 4.350 -0.001 0.000 0.299 61 T C 0.194 174.852 174.700 -0.068 0.000 1.093 61 T CA 0.078 62.120 62.100 -0.097 0.000 1.002 61 T CB 2.061 70.890 68.868 -0.065 0.000 1.127 61 T HN 1.183 nan 8.240 nan 0.000 0.488 62 G N -0.050 108.720 108.800 -0.050 0.000 2.441 62 G HA2 0.431 4.391 3.960 -0.001 0.000 0.222 62 G HA3 0.431 4.391 3.960 -0.001 0.000 0.222 62 G C -2.068 172.800 174.900 -0.054 0.000 1.254 62 G CA 0.036 45.113 45.100 -0.037 0.000 0.959 62 G HN 0.919 nan 8.290 nan 0.000 0.474 63 V N -0.382 119.477 119.914 -0.092 0.000 2.841 63 V HA 0.736 4.855 4.120 -0.001 0.000 0.310 63 V C -1.000 174.939 176.094 -0.259 0.000 1.090 63 V CA -0.628 61.602 62.300 -0.117 0.000 0.930 63 V CB 1.900 33.692 31.823 -0.052 0.000 1.014 63 V HN 1.027 nan 8.190 nan 0.000 0.425 64 V N 7.285 127.014 119.914 -0.307 0.000 2.448 64 V HA 0.571 4.691 4.120 -0.001 0.000 0.295 64 V C -0.320 175.414 176.094 -0.600 0.000 1.025 64 V CA -0.531 61.386 62.300 -0.638 0.000 0.859 64 V CB 1.557 32.963 31.823 -0.696 0.000 0.988 64 V HN 0.707 nan 8.190 nan 0.000 0.431 65 L N 4.550 125.409 121.223 -0.607 0.000 2.334 65 L HA 0.715 5.054 4.340 -0.001 0.000 0.273 65 L C -1.128 175.470 176.870 -0.453 0.000 1.013 65 L CA -0.395 54.288 54.840 -0.262 0.000 0.816 65 L CB 1.912 44.075 42.059 0.172 0.000 1.278 65 L HN 0.442 nan 8.230 nan 0.000 0.431 66 F N 1.239 121.274 119.950 0.141 0.000 2.563 66 F HA 0.680 5.207 4.527 -0.001 0.000 0.316 66 F C -0.080 175.543 175.800 -0.295 0.000 1.076 66 F CA -0.752 57.225 58.000 -0.038 0.000 0.921 66 F CB 1.851 40.809 39.000 -0.070 0.000 1.209 66 F HN 0.277 nan 8.300 nan 0.000 0.462 67 R N 2.445 122.700 120.500 -0.409 0.000 2.564 67 R HA 0.342 4.682 4.340 -0.001 0.000 0.284 67 R C -1.891 174.129 176.300 -0.467 0.000 1.031 67 R CA -0.487 55.136 56.100 -0.795 0.000 0.904 67 R CB 2.287 31.524 30.300 -1.771 0.000 1.199 67 R HN 0.931 nan 8.270 nan 0.000 0.443 68 Q N 5.107 124.667 119.800 -0.401 0.000 2.310 68 Q HA 0.296 4.635 4.340 -0.001 0.000 0.270 68 Q C 0.409 176.266 176.000 -0.238 0.000 1.025 68 Q CA -0.369 55.291 55.803 -0.238 0.000 0.772 68 Q CB 1.901 30.548 28.738 -0.153 0.000 1.253 68 Q HN 0.745 nan 8.270 nan 0.000 0.450 69 L N 1.627 122.749 121.223 -0.169 0.000 2.156 69 L HA 0.201 4.541 4.340 -0.001 0.000 0.208 69 L C 0.619 177.433 176.870 -0.093 0.000 1.095 69 L CA 0.766 55.526 54.840 -0.133 0.000 0.770 69 L CB 0.056 42.068 42.059 -0.078 0.000 0.914 69 L HN 0.614 nan 8.230 nan 0.000 0.439 70 A N -1.975 120.800 122.820 -0.075 0.000 2.606 70 A HA 0.513 4.833 4.320 -0.001 0.000 0.293 70 A C -2.265 175.291 177.584 -0.047 0.000 1.082 70 A CA -0.867 51.139 52.037 -0.053 0.000 0.685 70 A CB 0.716 19.696 19.000 -0.033 0.000 1.284 70 A HN -0.228 nan 8.150 nan 0.000 0.408 71 P HA -0.177 nan 4.420 nan 0.000 0.218 71 P C 1.129 178.415 177.300 -0.023 0.000 1.146 71 P CA 1.437 64.516 63.100 -0.034 0.000 0.813 71 P CB 0.189 31.872 31.700 -0.029 0.000 0.778 72 R N -1.434 119.056 120.500 -0.016 0.000 2.397 72 R HA 0.365 4.705 4.340 -0.001 0.000 0.241 72 R C 0.513 176.813 176.300 -0.001 0.000 0.914 72 R CA -0.008 56.090 56.100 -0.004 0.000 1.071 72 R CB -0.717 29.582 30.300 -0.002 0.000 1.116 72 R HN -0.063 nan 8.270 nan 0.000 0.524 73 A N 2.347 125.160 122.820 -0.011 0.000 2.366 73 A HA 0.337 4.656 4.320 -0.001 0.000 0.249 73 A C -0.046 177.539 177.584 0.003 0.000 1.084 73 A CA -0.365 51.668 52.037 -0.007 0.000 0.794 73 A CB 0.505 19.491 19.000 -0.022 0.000 1.034 73 A HN 0.141 nan 8.150 nan 0.000 0.491 74 K N -0.160 120.250 120.400 0.017 0.000 2.219 74 K HA 0.247 4.566 4.320 -0.001 0.000 0.258 74 K C -0.536 176.078 176.600 0.024 0.000 1.008 74 K CA -0.402 55.904 56.287 0.033 0.000 0.928 74 K CB 0.672 33.201 32.500 0.048 0.000 0.983 74 K HN 0.483 nan 8.250 nan 0.000 0.484 75 L N 2.170 123.420 121.223 0.045 0.000 2.312 75 L HA 0.215 4.554 4.340 -0.001 0.000 0.281 75 L C -0.463 176.441 176.870 0.057 0.000 1.070 75 L CA 0.147 55.010 54.840 0.038 0.000 0.805 75 L CB 0.886 42.986 42.059 0.069 0.000 1.174 75 L HN 0.434 nan 8.230 nan 0.000 0.434 76 D N 3.940 124.347 120.400 0.012 0.000 2.181 76 D HA 0.720 5.360 4.640 -0.001 0.000 0.248 76 D C -0.856 175.485 176.300 0.069 0.000 1.020 76 D CA -0.076 53.932 54.000 0.013 0.000 0.891 76 D CB 1.987 42.836 40.800 0.082 0.000 1.187 76 D HN 0.718 nan 8.370 nan 0.000 0.443 77 A N 1.290 124.077 122.820 -0.054 0.000 2.515 77 A HA 0.643 4.962 4.320 -0.001 0.000 0.298 77 A C -1.769 175.617 177.584 -0.331 0.000 1.059 77 A CA -0.752 51.161 52.037 -0.207 0.000 0.698 77 A CB 1.444 20.201 19.000 -0.405 0.000 1.289 77 A HN 0.403 nan 8.150 nan 0.000 0.404 78 F N 1.462 121.009 119.950 -0.672 0.000 2.529 78 F HA 0.819 5.346 4.527 -0.001 0.000 0.320 78 F C -1.878 173.434 175.800 -0.814 0.000 1.118 78 F CA -1.385 56.269 58.000 -0.576 0.000 0.915 78 F CB 1.327 39.971 39.000 -0.593 0.000 1.161 78 F HN 0.421 nan 8.300 nan 0.000 0.445 79 F N 4.960 124.221 119.950 -1.147 0.000 2.493 79 F HA 0.747 5.274 4.527 -0.001 0.000 0.329 79 F C -0.224 174.871 175.800 -1.175 0.000 1.126 79 F CA -0.951 56.468 58.000 -0.968 0.000 0.937 79 F CB 2.092 40.660 39.000 -0.718 0.000 1.146 79 F HN 0.676 nan 8.300 nan 0.000 0.442 80 A N 5.615 128.002 122.820 -0.722 0.000 2.569 80 A HA 0.810 5.129 4.320 -0.001 0.000 0.282 80 A C -1.383 176.137 177.584 -0.107 0.000 1.165 80 A CA -0.405 51.377 52.037 -0.424 0.000 0.747 80 A CB 0.532 19.254 19.000 -0.464 0.000 1.215 80 A HN 0.768 nan 8.150 nan 0.000 0.431 81 L N 1.816 123.054 121.223 0.026 0.000 2.354 81 L HA 0.773 5.113 4.340 -0.001 0.000 0.264 81 L C 0.038 177.000 176.870 0.153 0.000 1.008 81 L CA -0.716 54.170 54.840 0.076 0.000 0.819 81 L CB 2.406 44.543 42.059 0.129 0.000 1.339 81 L HN 0.913 nan 8.230 nan 0.000 0.420 82 E N -0.064 120.178 120.200 0.069 0.000 2.433 82 E HA 0.706 5.055 4.350 -0.001 0.000 0.273 82 E C 0.174 176.738 176.600 -0.060 0.000 0.950 82 E CA -0.402 56.045 56.400 0.078 0.000 0.796 82 E CB 2.389 32.131 29.700 0.069 0.000 1.330 82 E HN 0.674 nan 8.360 nan 0.000 0.455 83 G N 0.040 108.827 108.800 -0.022 0.000 2.184 83 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.206 83 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.206 83 G C -0.307 174.517 174.900 -0.126 0.000 0.995 83 G CA -0.219 44.819 45.100 -0.103 0.000 0.651 83 G HN 0.350 nan 8.290 nan 0.000 0.511 84 F N 1.938 121.895 119.950 0.011 0.000 2.496 84 F HA 0.460 4.987 4.527 -0.000 0.000 0.344 84 F C -1.240 174.568 175.800 0.014 0.000 1.155 84 F CA -1.519 56.490 58.000 0.014 0.000 1.302 84 F CB 0.138 39.150 39.000 0.019 0.000 1.159 84 F HN -0.136 nan 8.300 nan 0.000 0.595 85 P HA -0.026 nan 4.420 nan 0.000 0.264 85 P C 0.570 177.942 177.300 0.120 0.000 1.183 85 P CA 0.369 63.547 63.100 0.131 0.000 0.763 85 P CB 0.374 32.142 31.700 0.112 0.000 0.807 86 T N -1.172 113.431 114.554 0.081 0.000 3.100 86 T HA 0.097 4.447 4.350 -0.001 0.000 0.253 86 T C 0.109 174.835 174.700 0.044 0.000 1.118 86 T CA 0.267 62.405 62.100 0.063 0.000 1.058 86 T CB -0.263 68.635 68.868 0.049 0.000 0.953 86 T HN 0.327 nan 8.240 nan 0.000 0.515 87 E N 2.389 122.615 120.200 0.043 0.000 2.246 87 E HA 0.497 4.846 4.350 -0.001 0.000 0.266 87 E C -2.824 173.798 176.600 0.036 0.000 0.880 87 E CA -2.128 54.291 56.400 0.032 0.000 0.762 87 E CB 1.339 31.054 29.700 0.026 0.000 1.180 87 E HN 0.159 nan 8.360 nan 0.000 0.416 88 P HA 0.007 nan 4.420 nan 0.000 0.271 88 P C 0.126 177.436 177.300 0.017 0.000 1.216 88 P CA -0.046 63.065 63.100 0.019 0.000 0.771 88 P CB 1.014 32.723 31.700 0.014 0.000 0.864 89 N N 1.414 120.122 118.700 0.013 0.000 2.060 89 N HA -0.103 4.637 4.740 -0.001 0.000 0.195 89 N C -0.007 175.504 175.510 0.001 0.000 1.028 89 N CA 0.890 53.947 53.050 0.011 0.000 0.861 89 N CB 0.162 38.654 38.487 0.008 0.000 1.029 89 N HN 0.378 nan 8.380 nan 0.000 0.428 90 S N -0.663 115.033 115.700 -0.006 0.000 2.525 90 S HA 0.455 4.924 4.470 -0.001 0.000 0.290 90 S C -0.534 174.049 174.600 -0.028 0.000 1.152 90 S CA -0.833 57.355 58.200 -0.019 0.000 1.072 90 S CB 1.917 65.108 63.200 -0.015 0.000 1.027 90 S HN 0.488 nan 8.310 nan 0.000 0.500 91 S N 0.991 116.658 115.700 -0.055 0.000 2.611 91 S HA 0.726 5.195 4.470 -0.001 0.000 0.268 91 S C -1.114 173.432 174.600 -0.089 0.000 1.156 91 S CA -0.825 57.338 58.200 -0.061 0.000 0.817 91 S CB 1.584 64.746 63.200 -0.063 0.000 1.122 91 S HN 0.538 nan 8.310 nan 0.000 0.466 92 S N 0.401 116.060 115.700 -0.068 0.000 2.519 92 S HA 0.749 5.218 4.470 -0.001 0.000 0.309 92 S C -1.293 173.281 174.600 -0.043 0.000 1.100 92 S CA -0.742 57.423 58.200 -0.058 0.000 1.059 92 S CB 0.498 63.678 63.200 -0.034 0.000 1.008 92 S HN 0.680 nan 8.310 nan 0.000 0.478 93 R N 2.280 122.758 120.500 -0.036 0.000 2.628 93 R HA 0.629 4.968 4.340 -0.001 0.000 0.288 93 R C -0.564 175.811 176.300 0.124 0.000 0.980 93 R CA -0.700 55.411 56.100 0.018 0.000 0.891 93 R CB 1.629 31.878 30.300 -0.086 0.000 1.188 93 R HN 0.682 nan 8.270 nan 0.000 0.450 94 A N 3.551 126.442 122.820 0.119 0.000 2.340 94 A HA 0.696 5.015 4.320 -0.001 0.000 0.268 94 A C -0.061 177.544 177.584 0.035 0.000 1.100 94 A CA -0.355 51.715 52.037 0.055 0.000 0.803 94 A CB 0.451 19.397 19.000 -0.090 0.000 1.043 94 A HN 0.652 nan 8.150 nan 0.000 0.488 95 I N 1.409 121.980 120.570 0.002 0.000 2.569 95 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 95 I C -0.786 175.347 176.117 0.025 0.000 1.088 95 I CA -0.373 60.967 61.300 0.066 0.000 1.047 95 I CB 2.221 40.295 38.000 0.124 0.000 1.237 95 I HN 0.889 nan 8.210 nan 0.000 0.421 96 H N 3.207 122.443 119.070 0.277 0.000 2.946 96 H HA 0.553 5.109 4.556 -0.001 0.000 0.365 96 H C -1.107 174.225 175.328 0.006 0.000 1.197 96 H CA -1.061 54.959 56.048 -0.047 0.000 1.131 96 H CB 2.329 31.939 29.762 -0.253 0.000 1.849 96 H HN 0.170 nan 8.280 nan 0.000 0.555 97 V N 2.495 122.359 119.914 -0.083 0.000 2.406 97 V HA 0.126 4.246 4.120 -0.001 0.000 0.272 97 V C 0.117 176.239 176.094 0.048 0.000 1.043 97 V CA -0.338 61.987 62.300 0.042 0.000 0.915 97 V CB 0.299 32.099 31.823 -0.037 0.000 0.988 97 V HN 0.692 nan 8.190 nan 0.000 0.466 98 H N 2.727 121.795 119.070 -0.004 0.000 2.544 98 H HA 0.232 4.788 4.556 -0.001 0.000 0.342 98 H C 0.638 175.920 175.328 -0.077 0.000 1.185 98 H CA -0.530 55.517 56.048 -0.001 0.000 1.264 98 H CB 2.169 31.965 29.762 0.057 0.000 1.607 98 H HN 0.636 nan 8.280 nan 0.000 0.550 99 Q N 1.010 120.765 119.800 -0.076 0.000 2.079 99 Q HA -0.069 4.271 4.340 -0.001 0.000 0.200 99 Q C -0.563 175.182 176.000 -0.424 0.000 0.974 99 Q CA 1.402 56.981 55.803 -0.373 0.000 0.840 99 Q CB 0.309 28.606 28.738 -0.735 0.000 0.898 99 Q HN 0.297 nan 8.270 nan 0.000 0.430 100 F N -0.785 119.186 119.950 0.035 0.000 2.467 100 F HA 0.421 4.948 4.527 -0.000 0.000 0.336 100 F C 0.688 176.489 175.800 0.002 0.000 1.123 100 F CA -1.283 56.719 58.000 0.003 0.000 0.964 100 F CB 1.634 40.646 39.000 0.020 0.000 1.136 100 F HN -0.092 nan 8.300 nan 0.000 0.447 101 G N 1.612 110.521 108.800 0.182 0.000 3.284 101 G HA2 0.155 4.115 3.960 -0.001 0.000 0.251 101 G HA3 0.155 4.115 3.960 -0.001 0.000 0.251 101 G C -0.744 174.205 174.900 0.081 0.000 0.913 101 G CA -0.069 45.088 45.100 0.096 0.000 1.947 101 G HN 0.493 nan 8.290 nan 0.000 0.635 102 D N 1.361 121.820 120.400 0.099 0.000 2.454 102 D HA 0.248 4.888 4.640 -0.001 0.000 0.247 102 D C 0.427 176.750 176.300 0.038 0.000 1.129 102 D CA -0.728 53.302 54.000 0.049 0.000 0.877 102 D CB 1.306 42.122 40.800 0.026 0.000 1.082 102 D HN -0.075 nan 8.370 nan 0.000 0.537 103 L N 3.097 124.331 121.223 0.018 0.000 2.791 103 L HA 0.129 4.469 4.340 -0.001 0.000 0.239 103 L C 2.158 179.028 176.870 -0.001 0.000 1.203 103 L CA 0.216 55.060 54.840 0.007 0.000 1.002 103 L CB -0.721 41.340 42.059 0.002 0.000 1.295 103 L HN 0.434 nan 8.230 nan 0.000 0.504 104 S N -1.009 114.689 115.700 -0.002 0.000 2.383 104 S HA -0.151 4.319 4.470 -0.001 0.000 0.229 104 S C 1.240 175.837 174.600 -0.005 0.000 1.030 104 S CA 0.912 59.107 58.200 -0.007 0.000 1.002 104 S CB -0.151 63.041 63.200 -0.014 0.000 0.829 104 S HN 0.443 nan 8.310 nan 0.000 0.467 105 Q N 1.657 121.456 119.800 -0.001 0.000 2.302 105 Q HA 0.432 4.772 4.340 -0.001 0.000 0.332 105 Q C 1.182 177.180 176.000 -0.005 0.000 0.913 105 Q CA 0.306 56.109 55.803 -0.001 0.000 1.098 105 Q CB -0.038 28.704 28.738 0.006 0.000 1.236 105 Q HN 0.600 nan 8.270 nan 0.000 0.436 106 G N 0.770 109.564 108.800 -0.010 0.000 2.594 106 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.297 106 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.297 106 G C 1.030 175.915 174.900 -0.024 0.000 1.273 106 G CA 0.234 45.322 45.100 -0.019 0.000 0.974 106 G HN 0.481 nan 8.290 nan 0.000 0.552 107 C N 0.998 120.269 119.300 -0.048 0.000 2.437 107 C HA 0.111 4.571 4.460 -0.001 0.000 0.283 107 C C 2.592 177.546 174.990 -0.060 0.000 1.424 107 C CA 1.326 60.295 59.018 -0.082 0.000 1.782 107 C CB -1.161 26.497 27.740 -0.137 0.000 1.833 107 C HN 0.618 nan 8.230 nan 0.000 0.532 108 E N 1.629 121.817 120.200 -0.021 0.000 2.150 108 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 108 E C 2.123 178.750 176.600 0.045 0.000 0.985 108 E CA 1.565 57.972 56.400 0.012 0.000 0.814 108 E CB -0.467 29.243 29.700 0.016 0.000 0.752 108 E HN 0.804 nan 8.360 nan 0.000 0.466 109 S N 0.189 115.916 115.700 0.045 0.000 2.631 109 S HA -0.013 4.456 4.470 -0.001 0.000 0.217 109 S C 1.697 176.385 174.600 0.147 0.000 0.958 109 S CA 0.706 58.952 58.200 0.077 0.000 0.920 109 S CB -0.400 62.824 63.200 0.039 0.000 0.776 109 S HN 0.263 nan 8.310 nan 0.000 0.517 110 T N -1.438 113.196 114.554 0.133 0.000 3.148 110 T HA 0.466 4.816 4.350 -0.001 0.000 0.253 110 T C 1.281 176.145 174.700 0.272 0.000 1.134 110 T CA 0.387 62.600 62.100 0.189 0.000 1.051 110 T CB -0.803 68.106 68.868 0.068 0.000 0.959 110 T HN 1.048 nan 8.240 nan 0.000 0.525 111 G N 2.330 111.299 108.800 0.281 0.000 2.693 111 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.226 111 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.226 111 G C -2.737 172.313 174.900 0.250 0.000 1.354 111 G CA -0.452 44.792 45.100 0.241 0.000 0.873 111 G HN 0.539 nan 8.290 nan 0.000 0.562 112 P HA 0.281 nan 4.420 nan 0.000 0.293 112 P C -0.071 177.141 177.300 -0.145 0.000 1.304 112 P CA -0.508 62.588 63.100 -0.007 0.000 0.767 112 P CB 0.316 31.961 31.700 -0.092 0.000 1.247 113 H N -1.518 117.241 119.070 -0.518 0.000 2.897 113 H HA -0.050 4.506 4.556 -0.001 0.000 0.347 113 H C -0.141 174.918 175.328 -0.448 0.000 1.068 113 H CA -0.241 55.438 56.048 -0.616 0.000 1.426 113 H CB -0.067 29.310 29.762 -0.642 0.000 1.410 113 H HN 0.361 nan 8.280 nan 0.000 0.597 114 Y N 3.395 123.492 120.300 -0.337 0.000 2.569 114 Y HA -0.070 4.479 4.550 -0.000 0.000 0.332 114 Y C 0.063 175.769 175.900 -0.323 0.000 1.120 114 Y CA -0.412 57.514 58.100 -0.289 0.000 1.416 114 Y CB 0.049 38.391 38.460 -0.196 0.000 1.210 114 Y HN 0.555 nan 8.280 nan 0.000 0.528 115 N N 8.165 126.487 118.700 -0.629 0.000 2.687 115 N HA 0.284 5.024 4.740 -0.001 0.000 0.275 115 N C -2.279 172.919 175.510 -0.519 0.000 1.789 115 N CA -1.612 51.112 53.050 -0.544 0.000 0.806 115 N CB 0.606 38.824 38.487 -0.448 0.000 1.256 115 N HN 0.374 nan 8.380 nan 0.000 0.500 116 P HA -0.040 nan 4.420 nan 0.000 0.221 116 P C 0.763 177.789 177.300 -0.457 0.000 1.150 116 P CA 0.795 63.548 63.100 -0.578 0.000 0.800 116 P CB 0.597 31.877 31.700 -0.700 0.000 0.787 117 L N -1.376 119.594 121.223 -0.421 0.000 2.667 117 L HA 0.407 4.746 4.340 -0.001 0.000 0.232 117 L C 0.640 177.408 176.870 -0.169 0.000 1.138 117 L CA -0.077 54.584 54.840 -0.299 0.000 0.921 117 L CB -0.515 41.380 42.059 -0.274 0.000 1.180 117 L HN -0.127 nan 8.230 nan 0.000 0.487 118 A N 1.025 123.754 122.820 -0.151 0.000 2.475 118 A HA -0.093 4.227 4.320 -0.001 0.000 0.295 118 A C 0.105 177.657 177.584 -0.053 0.000 1.457 118 A CA 0.716 52.702 52.037 -0.086 0.000 0.734 118 A CB -2.149 16.807 19.000 -0.073 0.000 1.118 118 A HN 0.367 nan 8.150 nan 0.000 0.400 119 V N -2.029 117.872 119.914 -0.022 0.000 3.040 119 V HA 0.989 5.109 4.120 -0.001 0.000 0.312 119 V C -2.377 173.704 176.094 -0.022 0.000 1.115 119 V CA -2.063 60.216 62.300 -0.034 0.000 0.998 119 V CB 2.160 33.943 31.823 -0.067 0.000 1.042 119 V HN 0.489 nan 8.190 nan 0.000 0.433 120 P HA 0.227 nan 4.420 nan 0.000 0.274 120 P C -0.693 176.364 177.300 -0.405 0.000 1.237 120 P CA 0.036 63.060 63.100 -0.126 0.000 0.793 120 P CB 0.292 31.937 31.700 -0.093 0.000 0.977 121 H N 3.051 121.793 119.070 -0.546 0.000 2.928 121 H HA 0.075 4.630 4.556 -0.001 0.000 0.338 121 H C -1.540 173.611 175.328 -0.296 0.000 1.047 121 H CA -0.644 55.049 56.048 -0.592 0.000 1.435 121 H CB 0.235 29.823 29.762 -0.289 0.000 1.428 121 H HN 0.225 nan 8.280 nan 0.000 0.590 122 P HA 0.086 nan 4.420 nan 0.000 0.250 122 P C -0.509 176.472 177.300 -0.531 0.000 1.808 122 P CA 0.089 62.579 63.100 -1.017 0.000 1.117 122 P CB 0.248 31.487 31.700 -0.767 0.000 1.602 123 Q N -0.888 118.626 119.800 -0.477 0.000 2.280 123 Q HA 0.072 4.412 4.340 -0.001 0.000 0.201 123 Q C -0.010 175.874 176.000 -0.192 0.000 0.890 123 Q CA -0.168 55.473 55.803 -0.270 0.000 0.947 123 Q CB -0.168 28.450 28.738 -0.201 0.000 1.081 123 Q HN 0.622 nan 8.270 nan 0.000 0.502 124 H N 1.291 120.292 119.070 -0.115 0.000 2.790 124 H HA -0.024 4.532 4.556 -0.001 0.000 0.358 124 H C -1.277 173.984 175.328 -0.113 0.000 1.103 124 H CA -1.540 54.439 56.048 -0.114 0.000 1.426 124 H CB 0.470 30.192 29.762 -0.066 0.000 1.424 124 H HN 0.006 nan 8.280 nan 0.000 0.599 125 P HA -0.146 nan 4.420 nan 0.000 0.216 125 P C 1.176 178.482 177.300 0.010 0.000 1.150 125 P CA 1.617 64.727 63.100 0.016 0.000 0.837 125 P CB 0.056 31.761 31.700 0.008 0.000 0.786 126 G N -0.436 108.289 108.800 -0.124 0.000 3.448 126 G HA2 0.000 3.960 3.960 -0.001 0.000 0.261 126 G HA3 0.000 3.960 3.960 -0.001 0.000 0.261 126 G C -0.180 174.276 174.900 -0.741 0.000 1.173 126 G CA -0.126 44.614 45.100 -0.599 0.000 0.835 126 G HN 0.083 nan 8.290 nan 0.000 0.534 127 D N 0.986 121.243 120.400 -0.240 0.000 2.455 127 D HA 0.156 4.795 4.640 -0.001 0.000 0.234 127 D C 0.467 176.826 176.300 0.098 0.000 1.224 127 D CA -0.373 53.615 54.000 -0.021 0.000 0.999 127 D CB 0.410 41.182 40.800 -0.045 0.000 1.072 127 D HN 0.106 nan 8.370 nan 0.000 0.514 128 F N 0.887 121.012 119.950 0.291 0.000 2.710 128 F HA 0.200 4.727 4.527 -0.001 0.000 0.298 128 F C 1.990 177.829 175.800 0.065 0.000 1.137 128 F CA 0.198 58.344 58.000 0.243 0.000 1.444 128 F CB -0.519 38.730 39.000 0.414 0.000 1.111 128 F HN 0.410 nan 8.300 nan 0.000 0.580 129 G N 0.563 109.506 108.800 0.238 0.000 2.545 129 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 129 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 129 G C -0.635 174.256 174.900 -0.014 0.000 1.314 129 G CA -0.713 44.409 45.100 0.036 0.000 0.906 129 G HN 0.331 nan 8.290 nan 0.000 0.563 130 N N -0.523 118.077 118.700 -0.167 0.000 2.443 130 N HA 0.690 5.429 4.740 -0.001 0.000 0.295 130 N C -0.946 174.338 175.510 -0.376 0.000 1.076 130 N CA -0.368 52.616 53.050 -0.109 0.000 0.919 130 N CB 1.116 39.564 38.487 -0.065 0.000 1.176 130 N HN 0.384 nan 8.380 nan 0.000 0.487 131 F N 0.709 120.578 119.950 -0.136 0.000 2.520 131 F HA 0.544 5.071 4.527 -0.001 0.000 0.322 131 F C 0.221 175.927 175.800 -0.156 0.000 1.103 131 F CA -1.152 56.749 58.000 -0.165 0.000 0.926 131 F CB 1.532 40.397 39.000 -0.225 0.000 1.154 131 F HN 0.364 nan 8.300 nan 0.000 0.453 132 A N 2.851 125.685 122.820 0.023 0.000 2.404 132 A HA 0.555 4.874 4.320 -0.001 0.000 0.273 132 A C -0.593 176.965 177.584 -0.044 0.000 1.144 132 A CA -0.347 51.677 52.037 -0.022 0.000 0.806 132 A CB -0.076 18.919 19.000 -0.008 0.000 1.080 132 A HN 0.549 nan 8.150 nan 0.000 0.509 133 V N 4.708 124.542 119.914 -0.134 0.000 2.394 133 V HA 0.477 4.596 4.120 -0.001 0.000 0.282 133 V C 0.276 176.319 176.094 -0.084 0.000 1.031 133 V CA -0.348 61.837 62.300 -0.191 0.000 0.881 133 V CB 1.122 32.655 31.823 -0.485 0.000 0.982 133 V HN 0.936 nan 8.190 nan 0.000 0.451 134 R N 2.997 123.481 120.500 -0.026 0.000 2.502 134 R HA 0.414 4.754 4.340 -0.001 0.000 0.300 134 R C -0.535 175.777 176.300 0.021 0.000 0.984 134 R CA -0.773 55.326 56.100 -0.002 0.000 0.882 134 R CB 1.285 31.586 30.300 0.003 0.000 1.180 134 R HN 0.778 nan 8.270 nan 0.000 0.444 135 D N 1.770 122.185 120.400 0.024 0.000 2.772 135 D HA -0.191 4.449 4.640 -0.001 0.000 0.233 135 D C 0.909 177.250 176.300 0.068 0.000 1.143 135 D CA 2.145 56.167 54.000 0.037 0.000 0.700 135 D CB -0.822 39.992 40.800 0.023 0.000 1.076 135 D HN 1.050 nan 8.370 nan 0.000 0.430 136 G N -2.179 106.683 108.800 0.102 0.000 2.195 136 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.246 136 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.246 136 G C 0.385 175.448 174.900 0.272 0.000 0.984 136 G CA 0.387 45.599 45.100 0.187 0.000 0.633 136 G HN 0.798 nan 8.290 nan 0.000 0.525 137 S N -0.509 115.300 115.700 0.182 0.000 2.600 137 S HA 0.832 5.301 4.470 -0.001 0.000 0.300 137 S C -0.590 174.102 174.600 0.154 0.000 1.087 137 S CA -0.527 57.794 58.200 0.201 0.000 0.965 137 S CB 2.528 65.811 63.200 0.139 0.000 1.089 137 S HN 0.930 nan 8.310 nan 0.000 0.496 138 L N 2.401 123.744 121.223 0.199 0.000 2.436 138 L HA 0.713 5.053 4.340 -0.001 0.000 0.268 138 L C -2.113 174.891 176.870 0.225 0.000 0.974 138 L CA -0.326 54.601 54.840 0.146 0.000 0.826 138 L CB 1.577 43.692 42.059 0.094 0.000 1.291 138 L HN 0.836 nan 8.230 nan 0.000 0.406 139 W N 6.598 127.900 121.300 0.002 0.000 3.423 139 W HA 0.545 5.205 4.660 -0.001 0.000 0.330 139 W C -2.008 174.546 176.519 0.058 0.000 1.102 139 W CA -0.581 56.749 57.345 -0.024 0.000 1.261 139 W CB 1.835 31.311 29.460 0.028 0.000 1.283 139 W HN 0.692 nan 8.180 nan 0.000 0.447 140 R N 4.679 125.142 120.500 -0.062 0.000 2.594 140 R HA 0.391 4.731 4.340 -0.001 0.000 0.265 140 R C -2.443 173.981 176.300 0.208 0.000 1.070 140 R CA -0.548 55.660 56.100 0.179 0.000 0.909 140 R CB 1.309 31.793 30.300 0.306 0.000 1.243 140 R HN 0.394 nan 8.270 nan 0.000 0.455 141 Y N 3.556 123.965 120.300 0.181 0.000 2.331 141 Y HA 0.607 5.156 4.550 -0.001 0.000 0.338 141 Y C -0.705 175.334 175.900 0.232 0.000 0.992 141 Y CA -0.540 57.695 58.100 0.225 0.000 1.121 141 Y CB 1.195 39.761 38.460 0.177 0.000 1.184 141 Y HN 0.372 nan 8.280 nan 0.000 0.469 142 R N 4.543 124.986 120.500 -0.094 0.000 2.480 142 R HA 0.719 5.058 4.340 -0.001 0.000 0.306 142 R C -1.154 175.058 176.300 -0.148 0.000 0.958 142 R CA -0.887 55.211 56.100 -0.005 0.000 0.861 142 R CB 1.782 32.160 30.300 0.130 0.000 1.171 142 R HN 0.767 nan 8.270 nan 0.000 0.445 143 A N 0.434 123.277 122.820 0.038 0.000 2.325 143 A HA 0.632 4.952 4.320 -0.001 0.000 0.333 143 A C 0.715 178.356 177.584 0.095 0.000 1.155 143 A CA 0.004 52.098 52.037 0.095 0.000 0.814 143 A CB 1.088 20.233 19.000 0.243 0.000 1.206 143 A HN 0.841 nan 8.150 nan 0.000 0.482 144 G N 0.459 109.313 108.800 0.091 0.000 2.212 144 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.255 144 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.255 144 G C -0.104 174.852 174.900 0.095 0.000 1.062 144 G CA 0.316 45.466 45.100 0.084 0.000 0.815 144 G HN 0.780 nan 8.290 nan 0.000 0.497 145 L N -0.554 120.743 121.223 0.122 0.000 2.436 145 L HA 0.511 4.851 4.340 -0.001 0.000 0.265 145 L C 1.996 178.954 176.870 0.147 0.000 1.168 145 L CA -0.016 54.932 54.840 0.180 0.000 0.815 145 L CB 0.841 43.071 42.059 0.285 0.000 1.109 145 L HN 0.249 nan 8.230 nan 0.000 0.462 146 A N 2.158 125.066 122.820 0.147 0.000 2.119 146 A HA 0.167 4.486 4.320 -0.001 0.000 0.217 146 A C 1.192 178.834 177.584 0.098 0.000 1.153 146 A CA 0.922 53.016 52.037 0.095 0.000 0.692 146 A CB -0.367 18.671 19.000 0.064 0.000 0.799 146 A HN 0.771 nan 8.150 nan 0.000 0.458 147 A N -0.703 122.205 122.820 0.146 0.000 2.327 147 A HA 0.569 4.889 4.320 -0.001 0.000 0.255 147 A C 0.428 178.053 177.584 0.068 0.000 1.099 147 A CA 0.452 52.563 52.037 0.122 0.000 0.801 147 A CB 0.303 19.407 19.000 0.173 0.000 1.062 147 A HN 0.559 nan 8.150 nan 0.000 0.496 148 S N -1.037 114.690 115.700 0.045 0.000 2.549 148 S HA 0.555 5.024 4.470 -0.001 0.000 0.280 148 S C 0.269 174.845 174.600 -0.039 0.000 1.109 148 S CA -0.668 57.538 58.200 0.010 0.000 0.905 148 S CB 0.927 64.154 63.200 0.044 0.000 1.081 148 S HN 0.555 nan 8.310 nan 0.000 0.477 149 L N 2.109 123.292 121.223 -0.067 0.000 2.554 149 L HA 0.443 4.783 4.340 -0.001 0.000 0.225 149 L C 0.945 177.786 176.870 -0.048 0.000 1.104 149 L CA 0.079 54.872 54.840 -0.078 0.000 0.866 149 L CB -0.135 41.871 42.059 -0.088 0.000 1.047 149 L HN 0.621 nan 8.230 nan 0.000 0.468 150 A N -0.182 122.616 122.820 -0.037 0.000 2.337 150 A HA 0.765 5.084 4.320 -0.001 0.000 0.331 150 A C 0.375 177.940 177.584 -0.032 0.000 1.137 150 A CA 0.195 52.211 52.037 -0.034 0.000 0.807 150 A CB 1.008 19.985 19.000 -0.037 0.000 1.250 150 A HN 0.247 nan 8.150 nan 0.000 0.468 151 G N 0.761 109.533 108.800 -0.047 0.000 2.631 151 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.504 151 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.504 151 G C -1.697 173.134 174.900 -0.114 0.000 1.306 151 G CA -0.091 44.958 45.100 -0.086 0.000 0.897 151 G HN 0.744 nan 8.290 nan 0.000 0.520 152 P HA -0.015 nan 4.420 nan 0.000 0.226 152 P C 0.720 177.949 177.300 -0.118 0.000 1.153 152 P CA 1.533 64.494 63.100 -0.231 0.000 0.777 152 P CB -0.186 31.290 31.700 -0.373 0.000 0.794 153 H N -1.230 117.892 119.070 0.086 0.000 2.507 153 H HA 0.267 4.822 4.556 -0.001 0.000 0.294 153 H C 0.678 176.136 175.328 0.216 0.000 1.064 153 H CA -0.533 55.618 56.048 0.171 0.000 1.138 153 H CB 0.103 29.910 29.762 0.075 0.000 1.515 153 H HN 0.013 nan 8.280 nan 0.000 0.547 154 S N 1.445 117.241 115.700 0.160 0.000 2.560 154 S HA 0.000 4.470 4.470 -0.001 0.000 0.284 154 S C 1.541 176.128 174.600 -0.021 0.000 1.327 154 S CA -0.542 57.690 58.200 0.053 0.000 1.055 154 S CB 0.291 63.484 63.200 -0.011 0.000 0.868 154 S HN 0.589 nan 8.310 nan 0.000 0.506 155 I N 3.173 123.703 120.570 -0.067 0.000 3.428 155 I HA 0.264 4.434 4.170 -0.001 0.000 0.286 155 I C 0.183 176.198 176.117 -0.169 0.000 1.287 155 I CA -0.274 60.918 61.300 -0.179 0.000 1.396 155 I CB -0.152 37.757 38.000 -0.152 0.000 1.062 155 I HN 0.233 nan 8.210 nan 0.000 0.471 156 V N 3.759 123.601 119.914 -0.120 0.000 2.617 156 V HA 0.203 4.322 4.120 -0.001 0.000 0.304 156 V C 1.585 177.639 176.094 -0.066 0.000 1.040 156 V CA 1.250 63.508 62.300 -0.070 0.000 1.149 156 V CB -0.061 31.737 31.823 -0.042 0.000 0.914 156 V HN 0.781 nan 8.190 nan 0.000 0.487 157 G N 4.222 113.002 108.800 -0.032 0.000 2.184 157 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 157 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 157 G C 0.415 175.299 174.900 -0.026 0.000 0.975 157 G CA 0.521 45.610 45.100 -0.019 0.000 0.642 157 G HN 0.647 nan 8.290 nan 0.000 0.536 158 R N -0.013 120.444 120.500 -0.071 0.000 2.603 158 R HA 0.796 5.136 4.340 -0.001 0.000 0.231 158 R C 0.237 176.542 176.300 0.009 0.000 1.263 158 R CA -0.107 55.945 56.100 -0.080 0.000 1.102 158 R CB 0.724 30.867 30.300 -0.262 0.000 1.527 158 R HN 0.562 nan 8.270 nan 0.000 0.554 159 A N 0.671 123.518 122.820 0.044 0.000 2.342 159 A HA 0.501 4.821 4.320 -0.001 0.000 0.323 159 A C -0.647 177.023 177.584 0.143 0.000 1.125 159 A CA -0.637 51.453 52.037 0.088 0.000 0.785 159 A CB 1.349 20.395 19.000 0.077 0.000 1.221 159 A HN 0.322 nan 8.150 nan 0.000 0.463 160 V N 2.600 122.617 119.914 0.172 0.000 2.439 160 V HA 0.449 4.569 4.120 -0.001 0.000 0.282 160 V C -0.259 175.913 176.094 0.130 0.000 1.039 160 V CA -0.249 62.198 62.300 0.245 0.000 0.913 160 V CB 1.372 33.396 31.823 0.334 0.000 0.983 160 V HN 0.627 nan 8.190 nan 0.000 0.460 161 V N 5.535 125.526 119.914 0.129 0.000 2.531 161 V HA 0.460 4.580 4.120 -0.001 0.000 0.301 161 V C -0.312 175.779 176.094 -0.005 0.000 1.034 161 V CA -0.613 61.655 62.300 -0.052 0.000 0.865 161 V CB 2.095 33.714 31.823 -0.341 0.000 0.995 161 V HN 0.593 nan 8.190 nan 0.000 0.424 162 V N 4.678 124.553 119.914 -0.065 0.000 2.427 162 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 162 V C -0.125 175.928 176.094 -0.068 0.000 1.034 162 V CA -0.598 61.711 62.300 0.015 0.000 0.893 162 V CB 1.325 33.177 31.823 0.049 0.000 0.982 162 V HN 0.807 nan 8.190 nan 0.000 0.452 163 H N 2.420 121.543 119.070 0.088 0.000 2.595 163 H HA 0.477 5.033 4.556 -0.001 0.000 0.346 163 H C 0.869 176.290 175.328 0.155 0.000 1.181 163 H CA -0.119 55.993 56.048 0.106 0.000 1.242 163 H CB 2.332 32.158 29.762 0.106 0.000 1.652 163 H HN 0.654 nan 8.280 nan 0.000 0.548 164 A N 1.716 124.691 122.820 0.258 0.000 2.067 164 A HA 0.134 4.454 4.320 -0.001 0.000 0.217 164 A C 1.274 178.966 177.584 0.180 0.000 1.156 164 A CA 1.154 53.318 52.037 0.212 0.000 0.683 164 A CB -0.157 18.932 19.000 0.149 0.000 0.808 164 A HN 0.662 nan 8.150 nan 0.000 0.455 165 G N -1.194 107.713 108.800 0.178 0.000 3.108 165 G HA2 0.497 4.456 3.960 -0.001 0.000 0.268 165 G HA3 0.497 4.456 3.960 -0.001 0.000 0.268 165 G C -0.925 174.031 174.900 0.092 0.000 1.361 165 G CA -0.425 44.743 45.100 0.113 0.000 1.047 165 G HN 0.230 nan 8.290 nan 0.000 0.540 166 E N 0.001 120.237 120.200 0.060 0.000 2.216 166 E HA 0.179 4.529 4.350 -0.001 0.000 0.279 166 E C -0.994 175.641 176.600 0.058 0.000 0.997 166 E CA -0.590 55.839 56.400 0.049 0.000 0.817 166 E CB 1.161 30.879 29.700 0.030 0.000 1.096 166 E HN 0.309 nan 8.360 nan 0.000 0.393 167 D N 3.002 123.453 120.400 0.084 0.000 2.383 167 D HA -0.054 4.586 4.640 -0.001 0.000 0.252 167 D C 0.211 176.577 176.300 0.110 0.000 1.166 167 D CA -0.117 53.970 54.000 0.145 0.000 0.879 167 D CB 0.981 41.935 40.800 0.256 0.000 1.164 167 D HN 0.522 nan 8.370 nan 0.000 0.462 168 D N 3.635 124.093 120.400 0.096 0.000 2.349 168 D HA -0.089 4.550 4.640 -0.001 0.000 0.224 168 D C 1.230 177.575 176.300 0.075 0.000 1.029 168 D CA -0.086 53.952 54.000 0.064 0.000 0.879 168 D CB -0.522 40.301 40.800 0.038 0.000 0.906 168 D HN 0.545 nan 8.370 nan 0.000 0.528 169 L N -0.875 120.429 121.223 0.134 0.000 3.737 169 L HA -0.237 4.103 4.340 -0.001 0.000 0.418 169 L C 1.332 178.221 176.870 0.031 0.000 1.216 169 L CA 0.278 55.157 54.840 0.065 0.000 0.915 169 L CB -2.072 39.987 42.059 0.000 0.000 1.834 169 L HN 0.441 nan 8.230 nan 0.000 0.943 170 G N -0.531 108.336 108.800 0.111 0.000 2.159 170 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.256 170 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.256 170 G C 0.639 175.549 174.900 0.016 0.000 0.977 170 G CA 0.475 45.609 45.100 0.056 0.000 0.652 170 G HN 0.548 nan 8.290 nan 0.000 0.531 171 R N 0.098 120.609 120.500 0.018 0.000 2.586 171 R HA 0.364 4.703 4.340 -0.001 0.000 0.336 171 R C 2.113 178.417 176.300 0.006 0.000 1.060 171 R CA 0.368 56.470 56.100 0.004 0.000 1.079 171 R CB 0.480 30.779 30.300 -0.001 0.000 1.317 171 R HN 0.259 nan 8.270 nan 0.000 0.568 172 G N 0.030 108.835 108.800 0.008 0.000 2.712 172 G HA2 0.096 4.055 3.960 -0.001 0.000 0.212 172 G HA3 0.096 4.055 3.960 -0.001 0.000 0.212 172 G C 1.009 175.908 174.900 -0.001 0.000 1.142 172 G CA 0.495 45.597 45.100 0.004 0.000 0.789 172 G HN 0.425 nan 8.290 nan 0.000 0.535 173 G N -0.095 108.702 108.800 -0.004 0.000 2.136 173 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 173 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 173 G C 0.005 174.901 174.900 -0.008 0.000 0.989 173 G CA 0.495 45.591 45.100 -0.006 0.000 0.682 173 G HN 1.166 nan 8.290 nan 0.000 0.522 174 N N -2.579 116.114 118.700 -0.011 0.000 2.853 174 N HA 0.513 5.253 4.740 -0.001 0.000 0.258 174 N C 0.791 176.288 175.510 -0.021 0.000 1.444 174 N CA -0.676 52.366 53.050 -0.014 0.000 0.837 174 N CB 0.347 38.826 38.487 -0.013 0.000 1.489 174 N HN -0.140 nan 8.380 nan 0.000 0.529 175 Q N -0.179 119.607 119.800 -0.023 0.000 2.084 175 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 175 Q C 1.754 177.727 176.000 -0.044 0.000 0.978 175 Q CA 2.168 57.953 55.803 -0.029 0.000 0.844 175 Q CB -0.706 28.016 28.738 -0.026 0.000 0.898 175 Q HN 0.801 nan 8.270 nan 0.000 0.426 176 A N 0.706 123.496 122.820 -0.050 0.000 1.978 176 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 176 A C 2.363 179.883 177.584 -0.107 0.000 1.170 176 A CA 1.880 53.868 52.037 -0.081 0.000 0.636 176 A CB -0.675 18.286 19.000 -0.065 0.000 0.810 176 A HN 0.363 nan 8.150 nan 0.000 0.448 177 S N -0.314 115.348 115.700 -0.064 0.000 2.370 177 S HA -0.146 4.324 4.470 -0.001 0.000 0.226 177 S C 1.712 176.302 174.600 -0.016 0.000 1.033 177 S CA 1.990 60.165 58.200 -0.041 0.000 1.011 177 S CB -0.589 62.606 63.200 -0.008 0.000 0.852 177 S HN 1.021 nan 8.310 nan 0.000 0.457 178 V N -1.430 118.470 119.914 -0.022 0.000 3.633 178 V HA 0.377 4.496 4.120 -0.001 0.000 0.283 178 V C 1.340 177.430 176.094 -0.007 0.000 1.305 178 V CA 0.594 62.897 62.300 0.004 0.000 1.153 178 V CB -0.517 31.296 31.823 -0.016 0.000 0.950 178 V HN 0.371 nan 8.190 nan 0.000 0.432 179 E N 2.166 122.310 120.200 -0.093 0.000 2.228 179 E HA 0.092 4.442 4.350 -0.001 0.000 0.197 179 E C 1.337 177.665 176.600 -0.453 0.000 0.909 179 E CA 1.157 57.467 56.400 -0.151 0.000 0.911 179 E CB 0.154 29.756 29.700 -0.164 0.000 0.887 179 E HN 0.851 nan 8.360 nan 0.000 0.481 180 N N -1.944 116.361 118.700 -0.658 0.000 2.011 180 N HA 0.128 4.867 4.740 -0.001 0.000 0.228 180 N C 0.905 175.829 175.510 -0.976 0.000 1.378 180 N CA 0.383 52.762 53.050 -1.119 0.000 0.852 180 N CB 1.241 39.288 38.487 -0.735 0.000 1.111 180 N HN 0.133 nan 8.380 nan 0.000 0.497 181 G N 1.121 109.536 108.800 -0.642 0.000 2.143 181 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.249 181 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.249 181 G C -0.010 174.838 174.900 -0.086 0.000 0.981 181 G CA 0.036 45.001 45.100 -0.225 0.000 0.665 181 G HN 0.413 nan 8.290 nan 0.000 0.528 182 N N -1.851 116.781 118.700 -0.113 0.000 2.727 182 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 182 N C 1.186 176.690 175.510 -0.009 0.000 1.048 182 N CA 1.442 54.468 53.050 -0.041 0.000 0.714 182 N CB -1.320 37.156 38.487 -0.019 0.000 0.959 182 N HN 1.616 nan 8.380 nan 0.000 0.544 183 A N -0.279 122.517 122.820 -0.040 0.000 2.302 183 A HA 0.498 4.817 4.320 -0.001 0.000 0.219 183 A C 1.491 179.117 177.584 0.070 0.000 1.243 183 A CA 1.158 53.170 52.037 -0.041 0.000 0.856 183 A CB -0.187 18.686 19.000 -0.210 0.000 0.893 183 A HN 1.182 nan 8.150 nan 0.000 0.491 184 G N -0.292 108.576 108.800 0.113 0.000 2.693 184 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.226 184 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.226 184 G C -0.154 174.926 174.900 0.301 0.000 1.354 184 G CA -0.275 44.928 45.100 0.171 0.000 0.873 184 G HN 0.711 nan 8.290 nan 0.000 0.562 185 R N 0.002 120.624 120.500 0.203 0.000 2.734 185 R HA 0.267 4.607 4.340 -0.001 0.000 0.266 185 R C 0.696 177.057 176.300 0.101 0.000 1.044 185 R CA 0.096 56.285 56.100 0.148 0.000 1.128 185 R CB 0.289 30.638 30.300 0.081 0.000 1.010 185 R HN 0.495 nan 8.270 nan 0.000 0.461 186 R N 2.779 123.262 120.500 -0.029 0.000 2.210 186 R HA 0.093 4.433 4.340 -0.001 0.000 0.338 186 R C 0.815 177.031 176.300 -0.140 0.000 1.062 186 R CA -0.152 55.800 56.100 -0.247 0.000 0.902 186 R CB 0.519 30.677 30.300 -0.237 0.000 1.050 186 R HN 0.532 nan 8.270 nan 0.000 0.461 187 L N 1.493 122.636 121.223 -0.135 0.000 2.253 187 L HA 0.273 4.613 4.340 -0.001 0.000 0.205 187 L C 0.716 177.517 176.870 -0.114 0.000 1.078 187 L CA 0.423 55.208 54.840 -0.093 0.000 0.805 187 L CB 0.241 42.257 42.059 -0.072 0.000 0.963 187 L HN 0.615 nan 8.230 nan 0.000 0.459 188 A N -1.013 121.729 122.820 -0.129 0.000 2.604 188 A HA 0.634 4.953 4.320 -0.001 0.000 0.295 188 A C -1.145 176.381 177.584 -0.095 0.000 1.067 188 A CA -0.513 51.457 52.037 -0.111 0.000 0.683 188 A CB 1.275 20.195 19.000 -0.133 0.000 1.281 188 A HN 0.265 nan 8.150 nan 0.000 0.407 189 C N -0.994 118.267 119.300 -0.066 0.000 3.259 189 C HA 0.938 5.398 4.460 -0.001 0.000 0.344 189 C C -0.550 174.432 174.990 -0.013 0.000 1.401 189 C CA -0.546 58.447 59.018 -0.040 0.000 1.219 189 C CB 0.632 28.332 27.740 -0.066 0.000 1.521 189 C HN 2.372 nan 8.230 nan 0.000 0.455 190 c N -0.403 118.207 118.600 0.017 0.000 3.292 190 c HA 0.790 5.360 4.570 -0.001 0.000 0.338 190 c C -0.898 173.224 174.090 0.053 0.000 1.323 190 c CA -0.599 55.748 56.329 0.029 0.000 1.232 190 c CB 0.377 42.907 42.510 0.033 0.000 1.517 190 c HN 1.162 nan 8.230 nan 0.000 0.470 191 V N 1.863 121.806 119.914 0.049 0.000 2.465 191 V HA 0.439 4.559 4.120 -0.001 0.000 0.279 191 V C 0.304 176.441 176.094 0.072 0.000 1.045 191 V CA -0.280 62.052 62.300 0.054 0.000 0.938 191 V CB 1.468 33.314 31.823 0.038 0.000 0.986 191 V HN 0.789 nan 8.190 nan 0.000 0.467 192 V N 4.600 124.564 119.914 0.082 0.000 2.479 192 V HA 0.448 4.567 4.120 -0.001 0.000 0.281 192 V C 0.951 177.090 176.094 0.075 0.000 1.031 192 V CA 0.290 62.659 62.300 0.114 0.000 1.038 192 V CB 0.805 32.680 31.823 0.087 0.000 0.981 192 V HN 1.008 nan 8.190 nan 0.000 0.478 193 G N 3.672 112.527 108.800 0.093 0.000 2.420 193 G HA2 0.553 4.513 3.960 -0.001 0.000 0.331 193 G HA3 0.553 4.513 3.960 -0.001 0.000 0.331 193 G C -0.693 174.253 174.900 0.077 0.000 1.168 193 G CA -0.633 44.508 45.100 0.068 0.000 0.936 193 G HN 0.533 nan 8.290 nan 0.000 0.479 194 V N 0.831 120.778 119.914 0.055 0.000 2.585 194 V HA 0.332 4.452 4.120 -0.001 0.000 0.296 194 V C 0.890 177.023 176.094 0.064 0.000 1.035 194 V CA -0.200 62.134 62.300 0.057 0.000 1.084 194 V CB -0.250 31.595 31.823 0.036 0.000 0.953 194 V HN 1.049 nan 8.190 nan 0.000 0.483 195 C N 3.166 122.517 119.300 0.085 0.000 3.285 195 C HA 0.979 5.439 4.460 -0.001 0.000 0.320 195 C C 0.556 175.578 174.990 0.054 0.000 1.411 195 C CA -0.279 58.778 59.018 0.066 0.000 1.429 195 C CB 1.118 28.901 27.740 0.072 0.000 1.812 195 C HN 0.982 nan 8.230 nan 0.000 0.454 196 G N -0.001 108.799 108.800 -0.001 0.000 2.543 196 G HA2 0.582 4.542 3.960 -0.001 0.000 0.290 196 G HA3 0.582 4.542 3.960 -0.001 0.000 0.290 196 G C -1.856 172.897 174.900 -0.245 0.000 1.310 196 G CA -0.837 44.226 45.100 -0.062 0.000 1.025 196 G HN 0.634 nan 8.290 nan 0.000 0.502 197 P HA 0.036 nan 4.420 nan 0.000 0.226 197 P C 1.855 178.996 177.300 -0.265 0.000 1.153 197 P CA 1.075 63.769 63.100 -0.676 0.000 0.777 197 P CB 0.142 31.635 31.700 -0.345 0.000 0.794 198 G N 0.462 109.181 108.800 -0.134 0.000 2.446 198 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 198 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 198 G C 1.481 176.368 174.900 -0.022 0.000 1.168 198 G CA 0.483 45.550 45.100 -0.053 0.000 0.771 198 G HN 0.228 nan 8.290 nan 0.000 0.551 199 L N -0.903 120.317 121.223 -0.005 0.000 2.042 199 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 199 L C 2.683 179.564 176.870 0.018 0.000 1.076 199 L CA 1.198 56.047 54.840 0.015 0.000 0.749 199 L CB -0.390 41.696 42.059 0.045 0.000 0.893 199 L HN 0.466 nan 8.230 nan 0.000 0.432 200 W N 1.284 122.518 121.300 -0.110 0.000 2.388 200 W HA -0.152 4.507 4.660 -0.001 0.000 0.294 200 W C 2.231 178.682 176.519 -0.113 0.000 1.212 200 W CA 1.170 58.461 57.345 -0.089 0.000 1.271 200 W CB 0.099 29.586 29.460 0.045 0.000 1.126 200 W HN 0.191 nan 8.180 nan 0.000 0.535 201 E N 0.337 120.595 120.200 0.097 0.000 2.106 201 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 201 E C 2.077 178.618 176.600 -0.098 0.000 0.984 201 E CA 1.310 57.717 56.400 0.011 0.000 0.806 201 E CB -0.421 29.303 29.700 0.040 0.000 0.750 201 E HN 0.426 nan 8.360 nan 0.000 0.458 202 R N -0.021 120.418 120.500 -0.102 0.000 2.210 202 R HA 0.092 4.432 4.340 -0.001 0.000 0.203 202 R C 2.172 178.376 176.300 -0.161 0.000 1.010 202 R CA 0.542 56.582 56.100 -0.100 0.000 1.008 202 R CB 0.207 30.475 30.300 -0.052 0.000 0.923 202 R HN 0.172 nan 8.270 nan 0.000 0.469 203 Q N -0.352 119.278 119.800 -0.284 0.000 2.402 203 Q HA 0.290 4.629 4.340 -0.001 0.000 0.231 203 Q C 0.209 175.634 176.000 -0.959 0.000 0.888 203 Q CA 0.362 55.913 55.803 -0.419 0.000 0.938 203 Q CB 0.929 29.476 28.738 -0.317 0.000 1.086 203 Q HN 0.237 nan 8.270 nan 0.000 0.543 204 A N 0.000 122.197 122.820 -1.039 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 204 A CA 0.000 51.483 52.037 -0.923 0.000 0.836 204 A CB 0.000 18.741 19.000 -0.431 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486