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 2zjq_1_G DATA FIRST_RESID 30 DATA SEQUENCE KTYIPKNDEQ NWVVVDASGV PLGRLATLIA SRIRGKHRPD FTPNMIQGDF DATA SEQUENCE VVVINAAQVA LTGKKLDDKV YTRYTGYQGG LKTETAREAL SKHPERVIEH DATA SEQUENCE AVFGMLPKGR QGRAMHTRLK VYAGETHPHS AQKPQVLKTQ PL 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.634 176.600 0.057 0.000 0.988 30 K CA 0.000 56.310 56.287 0.038 0.000 0.838 30 K CB 0.000 32.515 32.500 0.024 0.000 1.064 31 T N 0.441 115.030 114.554 0.058 0.000 2.926 31 T HA 0.094 4.444 4.350 -0.000 0.000 0.307 31 T C 0.191 174.987 174.700 0.160 0.000 1.059 31 T CA -0.403 61.748 62.100 0.084 0.000 1.122 31 T CB 0.412 69.316 68.868 0.060 0.000 0.972 31 T HN 0.092 nan 8.240 nan 0.000 0.545 32 Y N 2.197 122.509 120.300 0.020 0.000 2.812 32 Y HA 0.211 4.761 4.550 0.000 0.000 0.348 32 Y C 0.687 176.616 175.900 0.049 0.000 1.274 32 Y CA -1.135 56.990 58.100 0.041 0.000 1.489 32 Y CB -0.096 38.402 38.460 0.063 0.000 1.348 32 Y HN 0.691 nan 8.280 nan 0.000 0.646 33 I N 2.378 122.722 120.570 -0.376 0.000 4.393 33 I HA 0.707 4.877 4.170 -0.000 0.000 0.229 33 I C -2.550 173.243 176.117 -0.540 0.000 1.468 33 I CA -2.285 58.781 61.300 -0.390 0.000 1.183 33 I CB 0.185 38.051 38.000 -0.224 0.000 1.583 33 I HN 0.399 nan 8.210 nan 0.000 0.614 34 P HA 0.479 nan 4.420 nan 0.000 0.290 34 P C -1.413 175.781 177.300 -0.177 0.000 1.307 34 P CA -0.369 62.594 63.100 -0.228 0.000 0.948 34 P CB 2.964 34.597 31.700 -0.112 0.000 1.312 35 K N 0.462 120.803 120.400 -0.098 0.000 1.754 35 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 35 K C 0.660 177.253 176.600 -0.011 0.000 0.932 35 K CA -0.354 55.909 56.287 -0.039 0.000 0.833 35 K CB 0.227 32.720 32.500 -0.012 0.000 2.355 35 K HN 0.708 nan 8.250 nan 0.000 0.873 36 N N -0.260 118.448 118.700 0.012 0.000 2.523 36 N HA -0.162 4.578 4.740 -0.000 0.000 0.294 36 N C -0.547 174.992 175.510 0.047 0.000 0.764 36 N CA 0.701 53.769 53.050 0.030 0.000 1.116 36 N CB -0.615 37.888 38.487 0.026 0.000 2.231 36 N HN 0.355 nan 8.380 nan 0.000 1.362 37 D N 2.264 122.687 120.400 0.039 0.000 2.766 37 D HA 0.031 4.671 4.640 -0.000 0.000 0.246 37 D C -0.588 175.741 176.300 0.049 0.000 1.305 37 D CA 0.797 54.821 54.000 0.040 0.000 1.076 37 D CB -0.679 40.138 40.800 0.029 0.000 1.151 37 D HN 0.546 nan 8.370 nan 0.000 0.451 38 E N -0.064 120.177 120.200 0.067 0.000 2.356 38 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 38 E C -0.649 176.031 176.600 0.134 0.000 0.904 38 E CA -1.029 55.419 56.400 0.080 0.000 0.757 38 E CB 1.619 31.355 29.700 0.058 0.000 1.232 38 E HN 0.309 nan 8.360 nan 0.000 0.442 39 Q N 1.594 121.496 119.800 0.171 0.000 3.796 39 Q HA 0.157 4.497 4.340 -0.000 0.000 0.203 39 Q C -0.991 175.200 176.000 0.319 0.000 0.746 39 Q CA -0.642 55.341 55.803 0.300 0.000 0.887 39 Q CB 0.047 28.961 28.738 0.294 0.000 1.565 39 Q HN 0.376 nan 8.270 nan 0.000 0.394 40 N N 1.694 120.524 118.700 0.216 0.000 2.217 40 N HA -0.140 4.600 4.740 -0.000 0.000 0.268 40 N C -1.135 174.511 175.510 0.227 0.000 1.290 40 N CA 0.707 53.865 53.050 0.179 0.000 0.831 40 N CB 0.353 38.895 38.487 0.092 0.000 1.057 40 N HN 0.714 nan 8.380 nan 0.000 0.481 41 W N 6.755 128.094 121.300 0.066 0.000 2.227 41 W HA 0.299 4.959 4.660 -0.000 0.000 0.308 41 W C -0.956 175.598 176.519 0.059 0.000 0.882 41 W CA -0.562 56.825 57.345 0.069 0.000 1.707 41 W CB 0.415 29.875 29.460 0.000 0.000 1.782 41 W HN 0.142 nan 8.180 nan 0.000 0.385 42 V N 3.785 123.684 119.914 -0.024 0.000 2.881 42 V HA 0.144 4.264 4.120 -0.000 0.000 0.303 42 V C 0.215 176.307 176.094 -0.003 0.000 1.070 42 V CA -0.185 62.117 62.300 0.004 0.000 1.074 42 V CB 1.583 33.390 31.823 -0.027 0.000 1.012 42 V HN 0.034 nan 8.190 nan 0.000 0.482 43 V N 4.536 124.476 119.914 0.045 0.000 2.380 43 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 43 V C -0.086 176.027 176.094 0.031 0.000 1.011 43 V CA -0.421 61.908 62.300 0.049 0.000 0.826 43 V CB 1.336 33.220 31.823 0.102 0.000 1.040 43 V HN 0.600 nan 8.190 nan 0.000 0.441 44 V N 2.961 122.877 119.914 0.004 0.000 2.775 44 V HA 0.262 4.382 4.120 -0.000 0.000 0.299 44 V C 0.246 176.343 176.094 0.005 0.000 1.062 44 V CA 0.007 62.307 62.300 0.000 0.000 1.063 44 V CB 1.671 33.483 31.823 -0.019 0.000 0.994 44 V HN 0.806 nan 8.190 nan 0.000 0.483 45 D N 2.111 122.516 120.400 0.009 0.000 2.192 45 D HA 0.520 5.160 4.640 -0.000 0.000 0.246 45 D C 0.323 176.624 176.300 0.002 0.000 1.042 45 D CA -0.225 53.781 54.000 0.009 0.000 0.847 45 D CB 2.289 43.100 40.800 0.018 0.000 1.186 45 D HN 0.538 nan 8.370 nan 0.000 0.461 46 A N 2.812 125.632 122.820 -0.001 0.000 2.267 46 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 46 A C 1.085 178.668 177.584 -0.002 0.000 1.192 46 A CA -0.081 51.954 52.037 -0.004 0.000 0.851 46 A CB 0.014 19.009 19.000 -0.009 0.000 0.881 46 A HN 0.458 nan 8.150 nan 0.000 0.494 47 S N -0.147 115.554 115.700 0.002 0.000 2.593 47 S HA 0.311 4.781 4.470 -0.000 0.000 0.300 47 S C 1.674 176.275 174.600 0.003 0.000 1.267 47 S CA 1.013 59.215 58.200 0.003 0.000 1.065 47 S CB -0.160 63.043 63.200 0.006 0.000 0.807 47 S HN 1.810 nan 8.310 nan 0.000 0.499 48 G N 3.477 112.278 108.800 0.003 0.000 2.448 48 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 48 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 48 G C 0.420 175.321 174.900 0.002 0.000 0.997 48 G CA 0.674 45.776 45.100 0.003 0.000 0.635 48 G HN 1.093 nan 8.290 nan 0.000 0.556 49 V N 3.904 123.819 119.914 0.001 0.000 2.655 49 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 49 V C -1.054 175.040 176.094 -0.000 0.000 1.044 49 V CA -0.609 61.691 62.300 0.001 0.000 1.095 49 V CB 1.073 32.896 31.823 -0.000 0.000 0.952 49 V HN 0.309 nan 8.190 nan 0.000 0.485 50 P HA -0.013 nan 4.420 nan 0.000 0.258 50 P C 0.889 178.188 177.300 -0.001 0.000 1.214 50 P CA 0.003 63.104 63.100 0.001 0.000 0.872 50 P CB 0.738 32.440 31.700 0.002 0.000 0.890 51 L N 5.746 126.968 121.223 -0.003 0.000 2.113 51 L HA -0.321 4.019 4.340 -0.000 0.000 0.237 51 L C 2.426 179.294 176.870 -0.004 0.000 1.113 51 L CA 3.195 58.032 54.840 -0.006 0.000 0.837 51 L CB -1.694 40.361 42.059 -0.006 0.000 0.929 51 L HN 0.477 nan 8.230 nan 0.000 0.449 52 G N -1.502 107.298 108.800 0.000 0.000 2.679 52 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.217 52 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.217 52 G C 1.597 176.497 174.900 -0.000 0.000 1.267 52 G CA 1.174 46.276 45.100 0.002 0.000 0.799 52 G HN 0.503 nan 8.290 nan 0.000 0.606 53 R N -0.277 120.223 120.500 -0.000 0.000 2.222 53 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 53 R C 2.618 178.915 176.300 -0.006 0.000 1.112 53 R CA 2.337 58.436 56.100 -0.002 0.000 0.897 53 R CB -0.975 29.324 30.300 -0.000 0.000 0.882 53 R HN 0.343 nan 8.270 nan 0.000 0.429 54 L N 0.595 121.814 121.223 -0.007 0.000 2.030 54 L HA -0.280 4.060 4.340 -0.000 0.000 0.222 54 L C 2.419 179.279 176.870 -0.017 0.000 1.082 54 L CA 2.671 57.504 54.840 -0.012 0.000 0.785 54 L CB -0.963 41.088 42.059 -0.012 0.000 0.895 54 L HN 0.424 nan 8.230 nan 0.000 0.439 55 A N -1.662 121.150 122.820 -0.012 0.000 1.859 55 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 55 A C 2.267 179.843 177.584 -0.012 0.000 1.209 55 A CA 3.095 55.126 52.037 -0.010 0.000 0.639 55 A CB -1.543 17.458 19.000 0.002 0.000 0.835 55 A HN 0.558 nan 8.150 nan 0.000 0.450 56 T N 0.134 114.683 114.554 -0.008 0.000 2.649 56 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 56 T C 1.817 176.504 174.700 -0.022 0.000 1.036 56 T CA 1.922 64.016 62.100 -0.010 0.000 1.157 56 T CB -0.636 68.228 68.868 -0.007 0.000 0.861 56 T HN 0.466 nan 8.240 nan 0.000 0.445 57 L N 1.137 122.345 121.223 -0.025 0.000 1.971 57 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 57 L C 2.235 179.074 176.870 -0.051 0.000 1.072 57 L CA 1.683 56.501 54.840 -0.036 0.000 0.758 57 L CB -0.935 41.106 42.059 -0.030 0.000 0.889 57 L HN 0.322 nan 8.230 nan 0.000 0.433 58 I N 0.104 120.643 120.570 -0.051 0.000 2.118 58 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 58 I C 2.616 178.688 176.117 -0.074 0.000 1.070 58 I CA 1.539 62.796 61.300 -0.072 0.000 1.327 58 I CB -0.837 37.119 38.000 -0.073 0.000 1.034 58 I HN 0.462 nan 8.210 nan 0.000 0.405 59 A N 0.171 122.963 122.820 -0.047 0.000 2.076 59 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 59 A C 2.410 179.967 177.584 -0.045 0.000 1.160 59 A CA 2.117 54.136 52.037 -0.032 0.000 0.653 59 A CB -0.552 18.448 19.000 -0.001 0.000 0.801 59 A HN 0.471 nan 8.150 nan 0.000 0.455 60 S N -0.008 115.658 115.700 -0.056 0.000 2.343 60 S HA -0.134 4.336 4.470 -0.000 0.000 0.212 60 S C 2.052 176.597 174.600 -0.092 0.000 1.033 60 S CA 1.113 59.272 58.200 -0.068 0.000 1.004 60 S CB -0.430 62.723 63.200 -0.078 0.000 0.977 60 S HN 0.654 nan 8.310 nan 0.000 0.427 61 R N 0.909 121.341 120.500 -0.113 0.000 2.096 61 R HA -0.079 4.261 4.340 -0.000 0.000 0.240 61 R C 2.302 178.517 176.300 -0.141 0.000 1.139 61 R CA 1.396 57.417 56.100 -0.132 0.000 0.952 61 R CB -0.980 29.243 30.300 -0.129 0.000 0.854 61 R HN 0.382 nan 8.270 nan 0.000 0.436 62 I N 0.750 121.230 120.570 -0.150 0.000 2.074 62 I HA -0.385 3.785 4.170 -0.000 0.000 0.238 62 I C 2.816 178.840 176.117 -0.155 0.000 1.037 62 I CA 1.848 63.036 61.300 -0.186 0.000 1.301 62 I CB -0.340 37.562 38.000 -0.163 0.000 1.016 62 I HN 0.125 nan 8.210 nan 0.000 0.400 63 R N 1.492 121.933 120.500 -0.098 0.000 2.081 63 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 63 R C 0.300 176.565 176.300 -0.060 0.000 1.131 63 R CA 1.640 57.702 56.100 -0.064 0.000 0.960 63 R CB -0.323 29.958 30.300 -0.032 0.000 0.856 63 R HN 0.487 nan 8.270 nan 0.000 0.436 64 G N -0.006 108.754 108.800 -0.066 0.000 1.873 64 G HA2 0.034 3.994 3.960 -0.000 0.000 0.199 64 G HA3 0.034 3.994 3.960 -0.000 0.000 0.199 64 G C -0.820 174.044 174.900 -0.059 0.000 1.821 64 G CA -0.207 44.861 45.100 -0.054 0.000 0.955 64 G HN 0.230 nan 8.290 nan 0.000 0.616 65 K N 0.369 120.702 120.400 -0.112 0.000 2.465 65 K HA 0.150 4.470 4.320 -0.000 0.000 0.176 65 K C 1.249 177.762 176.600 -0.144 0.000 1.104 65 K CA 0.023 56.189 56.287 -0.203 0.000 1.160 65 K CB 0.081 32.400 32.500 -0.302 0.000 1.607 65 K HN 0.504 nan 8.250 nan 0.000 0.469 66 H N 1.375 120.445 119.070 -0.000 0.000 2.553 66 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 66 H C -0.137 175.117 175.328 -0.123 0.000 1.011 66 H CA 0.137 56.217 56.048 0.052 0.000 1.150 66 H CB -0.220 29.558 29.762 0.026 0.000 1.339 66 H HN 0.292 nan 8.280 nan 0.000 0.604 67 R N -0.159 120.240 120.500 -0.167 0.000 3.507 67 R HA -0.215 4.125 4.340 -0.000 0.000 0.096 67 R C -2.071 173.346 176.300 -1.472 0.000 1.147 67 R CA -0.170 55.623 56.100 -0.512 0.000 0.833 67 R CB -0.227 30.038 30.300 -0.059 0.000 1.956 67 R HN 0.243 nan 8.270 nan 0.000 0.161 68 P HA -0.137 nan 4.420 nan 0.000 0.202 68 P C 0.382 177.491 177.300 -0.318 0.000 1.189 68 P CA 0.921 63.700 63.100 -0.535 0.000 0.921 68 P CB 0.197 31.787 31.700 -0.183 0.000 0.756 69 D N -1.825 118.608 120.400 0.055 0.000 2.348 69 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 69 D C -0.162 176.549 176.300 0.686 0.000 0.998 69 D CA 0.182 54.412 54.000 0.384 0.000 0.873 69 D CB -0.084 40.720 40.800 0.007 0.000 0.925 69 D HN 0.193 nan 8.370 nan 0.000 0.524 70 F N 0.927 120.920 119.950 0.072 0.000 2.259 70 F HA -0.236 4.291 4.527 -0.000 0.000 0.309 70 F C 0.401 176.221 175.800 0.033 0.000 1.079 70 F CA -0.092 57.939 58.000 0.051 0.000 1.099 70 F CB -2.010 37.028 39.000 0.064 0.000 1.521 70 F HN -0.174 nan 8.300 nan 0.000 0.783 71 T N 1.523 116.178 114.554 0.169 0.000 2.894 71 T HA 0.629 4.979 4.350 -0.000 0.000 0.309 71 T C -2.046 172.687 174.700 0.055 0.000 1.208 71 T CA -1.410 60.748 62.100 0.097 0.000 1.016 71 T CB 2.325 71.228 68.868 0.057 0.000 1.192 71 T HN 0.042 nan 8.240 nan 0.000 0.491 72 P HA 0.162 nan 4.420 nan 0.000 0.196 72 P C 1.407 178.715 177.300 0.014 0.000 1.130 72 P CA 0.330 63.444 63.100 0.023 0.000 0.860 72 P CB 0.041 31.753 31.700 0.020 0.000 0.705 73 N N -0.962 117.744 118.700 0.010 0.000 1.290 73 N HA -0.226 4.514 4.740 -0.000 0.000 0.112 73 N C 0.457 175.970 175.510 0.004 0.000 0.231 73 N CA 1.689 54.743 53.050 0.006 0.000 1.045 73 N CB -1.053 37.435 38.487 0.003 0.000 0.833 73 N HN 0.187 nan 8.380 nan 0.000 1.213 74 M N 0.390 119.991 119.600 0.002 0.000 2.716 74 M HA 0.473 4.953 4.480 -0.000 0.000 0.307 74 M C -0.005 176.291 176.300 -0.007 0.000 1.223 74 M CA -0.961 54.339 55.300 -0.001 0.000 0.871 74 M CB 1.598 34.199 32.600 0.002 0.000 1.739 74 M HN 0.244 nan 8.290 nan 0.000 0.475 75 I N 0.082 120.642 120.570 -0.017 0.000 2.519 75 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 75 I C 0.195 176.286 176.117 -0.044 0.000 1.047 75 I CA -0.158 61.118 61.300 -0.040 0.000 1.381 75 I CB 0.773 38.729 38.000 -0.072 0.000 1.417 75 I HN 0.532 nan 8.210 nan 0.000 0.540 76 Q N 4.136 123.903 119.800 -0.056 0.000 2.073 76 Q HA 0.219 4.559 4.340 -0.000 0.000 0.215 76 Q C 0.578 176.529 176.000 -0.080 0.000 0.776 76 Q CA -0.022 55.753 55.803 -0.047 0.000 1.008 76 Q CB 1.503 30.218 28.738 -0.040 0.000 1.196 76 Q HN 0.986 nan 8.270 nan 0.000 0.458 77 G N 2.650 111.377 108.800 -0.121 0.000 2.469 77 G HA2 0.080 4.040 3.960 -0.000 0.000 0.293 77 G HA3 0.080 4.040 3.960 -0.000 0.000 0.293 77 G C 0.089 174.852 174.900 -0.228 0.000 0.982 77 G CA -0.196 44.812 45.100 -0.154 0.000 1.401 77 G HN 0.031 nan 8.290 nan 0.000 0.453 78 D N 0.877 121.188 120.400 -0.148 0.000 2.499 78 D HA -0.202 4.438 4.640 -0.000 0.000 0.161 78 D C -0.050 176.068 176.300 -0.304 0.000 1.126 78 D CA 1.199 55.133 54.000 -0.110 0.000 0.701 78 D CB 0.368 41.128 40.800 -0.067 0.000 1.077 78 D HN 0.213 nan 8.370 nan 0.000 0.485 79 F N -0.143 119.536 119.950 -0.451 0.000 2.410 79 F HA 0.273 4.800 4.527 -0.000 0.000 0.349 79 F C 0.626 175.966 175.800 -0.767 0.000 1.117 79 F CA -0.723 56.807 58.000 -0.783 0.000 1.104 79 F CB 1.290 39.278 39.000 -1.687 0.000 1.122 79 F HN -0.104 nan 8.300 nan 0.000 0.483 80 V N 4.726 124.401 119.914 -0.398 0.000 2.427 80 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 80 V C -0.412 175.570 176.094 -0.187 0.000 1.034 80 V CA -0.751 61.385 62.300 -0.274 0.000 0.893 80 V CB 1.711 33.409 31.823 -0.208 0.000 0.982 80 V HN 0.469 nan 8.190 nan 0.000 0.452 81 V N 5.829 125.684 119.914 -0.098 0.000 2.444 81 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 81 V C -0.319 175.801 176.094 0.043 0.000 1.022 81 V CA -0.470 61.861 62.300 0.052 0.000 0.850 81 V CB 2.077 33.984 31.823 0.139 0.000 0.992 81 V HN 0.637 nan 8.190 nan 0.000 0.426 82 V N 6.563 126.516 119.914 0.065 0.000 2.483 82 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 82 V C 0.025 176.168 176.094 0.082 0.000 1.035 82 V CA -0.543 61.776 62.300 0.032 0.000 0.896 82 V CB 1.660 33.473 31.823 -0.017 0.000 0.986 82 V HN 0.823 nan 8.190 nan 0.000 0.447 83 I N 1.200 121.786 120.570 0.026 0.000 3.100 83 I HA 0.722 4.892 4.170 -0.000 0.000 0.312 83 I C 0.725 176.850 176.117 0.014 0.000 1.063 83 I CA -0.586 60.724 61.300 0.016 0.000 1.031 83 I CB 1.686 39.636 38.000 -0.085 0.000 1.243 83 I HN 0.635 nan 8.210 nan 0.000 0.483 84 N N 1.791 120.501 118.700 0.017 0.000 3.084 84 N HA -0.425 4.315 4.740 -0.000 0.000 0.197 84 N C 1.194 176.710 175.510 0.011 0.000 0.452 84 N CA 2.933 55.991 53.050 0.013 0.000 1.891 84 N CB -1.522 36.968 38.487 0.004 0.000 1.456 84 N HN 1.693 nan 8.380 nan 0.000 0.380 85 A N -0.286 122.533 122.820 -0.001 0.000 1.345 85 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 85 A C 1.868 179.445 177.584 -0.012 0.000 0.422 85 A CA 3.863 55.892 52.037 -0.014 0.000 1.098 85 A CB -2.322 16.663 19.000 -0.025 0.000 1.468 85 A HN 1.897 nan 8.150 nan 0.000 0.722 86 A N -0.805 122.011 122.820 -0.006 0.000 2.093 86 A HA -0.074 4.246 4.320 -0.000 0.000 0.222 86 A C 1.526 179.109 177.584 -0.002 0.000 1.162 86 A CA 2.180 54.215 52.037 -0.004 0.000 0.655 86 A CB -0.521 18.481 19.000 0.003 0.000 0.805 86 A HN 0.973 nan 8.150 nan 0.000 0.461 87 Q N -0.714 119.086 119.800 -0.000 0.000 2.211 87 Q HA 0.403 4.743 4.340 -0.000 0.000 0.301 87 Q C 0.029 176.028 176.000 -0.001 0.000 0.884 87 Q CA -0.443 55.360 55.803 0.001 0.000 1.115 87 Q CB 0.609 29.349 28.738 0.004 0.000 1.217 87 Q HN 0.354 nan 8.270 nan 0.000 0.451 88 V N 0.410 120.322 119.914 -0.004 0.000 3.751 88 V HA 0.580 4.700 4.120 -0.000 0.000 0.279 88 V C -0.324 175.768 176.094 -0.002 0.000 1.010 88 V CA 0.024 62.321 62.300 -0.006 0.000 1.015 88 V CB 1.377 33.194 31.823 -0.011 0.000 1.240 88 V HN 0.404 nan 8.190 nan 0.000 0.438 89 A N 1.430 124.249 122.820 -0.002 0.000 2.449 89 A HA 0.794 5.114 4.320 -0.000 0.000 0.302 89 A C -1.320 176.265 177.584 0.002 0.000 1.048 89 A CA -0.495 51.543 52.037 0.001 0.000 0.708 89 A CB 1.596 20.598 19.000 0.002 0.000 1.274 89 A HN 0.624 nan 8.150 nan 0.000 0.410 90 L N -0.155 121.071 121.223 0.005 0.000 2.563 90 L HA 0.820 5.160 4.340 -0.000 0.000 0.255 90 L C 1.115 177.989 176.870 0.007 0.000 1.444 90 L CA 0.129 54.973 54.840 0.007 0.000 1.526 90 L CB 1.205 43.270 42.059 0.009 0.000 1.929 90 L HN 0.890 nan 8.230 nan 0.000 0.563 91 T N -2.255 112.305 114.554 0.009 0.000 2.812 91 T HA 0.191 4.541 4.350 -0.000 0.000 0.137 91 T C 0.919 175.624 174.700 0.009 0.000 0.815 91 T CA 0.274 62.379 62.100 0.008 0.000 0.763 91 T CB -0.733 68.140 68.868 0.008 0.000 2.198 91 T HN 0.509 nan 8.240 nan 0.000 0.333 92 G N 1.595 110.401 108.800 0.010 0.000 2.430 92 G HA2 0.108 4.068 3.960 -0.000 0.000 0.216 92 G HA3 0.108 4.068 3.960 -0.000 0.000 0.216 92 G C -0.024 174.883 174.900 0.012 0.000 1.146 92 G CA 0.562 45.667 45.100 0.010 0.000 0.793 92 G HN 0.366 nan 8.290 nan 0.000 0.537 93 K N -0.407 120.001 120.400 0.014 0.000 2.413 93 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 93 K C -0.143 176.469 176.600 0.019 0.000 0.946 93 K CA -0.544 55.753 56.287 0.017 0.000 0.823 93 K CB 2.271 34.783 32.500 0.019 0.000 1.109 93 K HN 0.102 nan 8.250 nan 0.000 0.427 94 K N 2.757 123.169 120.400 0.020 0.000 2.614 94 K HA 0.274 4.594 4.320 -0.000 0.000 0.190 94 K C -0.364 176.251 176.600 0.024 0.000 1.255 94 K CA 0.253 56.553 56.287 0.022 0.000 1.099 94 K CB 0.405 32.914 32.500 0.017 0.000 1.023 94 K HN 0.583 nan 8.250 nan 0.000 0.576 95 L N -0.828 120.409 121.223 0.024 0.000 2.463 95 L HA 0.250 4.590 4.340 -0.000 0.000 0.208 95 L C 0.857 177.742 176.870 0.024 0.000 1.082 95 L CA -0.330 54.524 54.840 0.023 0.000 0.997 95 L CB 0.097 42.167 42.059 0.018 0.000 1.953 95 L HN 0.183 nan 8.230 nan 0.000 0.499 96 D N 0.333 120.746 120.400 0.022 0.000 2.425 96 D HA -0.051 4.589 4.640 -0.000 0.000 0.274 96 D C 0.335 176.650 176.300 0.026 0.000 1.242 96 D CA 0.596 54.608 54.000 0.021 0.000 1.060 96 D CB 1.478 42.288 40.800 0.017 0.000 1.112 96 D HN 0.195 nan 8.370 nan 0.000 0.561 97 D N -0.241 120.173 120.400 0.024 0.000 4.542 97 D HA -0.325 4.315 4.640 -0.000 0.000 0.406 97 D C 0.040 176.362 176.300 0.036 0.000 1.577 97 D CA 2.383 56.399 54.000 0.026 0.000 1.224 97 D CB -0.375 40.438 40.800 0.022 0.000 0.445 97 D HN 0.150 nan 8.370 nan 0.000 0.966 98 K N 0.044 120.468 120.400 0.040 0.000 2.165 98 K HA 0.268 4.588 4.320 -0.000 0.000 0.270 98 K C -1.375 175.269 176.600 0.074 0.000 1.091 98 K CA 0.052 56.372 56.287 0.054 0.000 1.019 98 K CB 0.144 32.672 32.500 0.047 0.000 1.101 98 K HN 0.089 nan 8.250 nan 0.000 0.397 99 V N 6.638 126.603 119.914 0.085 0.000 2.305 99 V HA 0.105 4.225 4.120 -0.000 0.000 0.275 99 V C -1.008 175.173 176.094 0.144 0.000 1.020 99 V CA -1.049 61.309 62.300 0.098 0.000 0.811 99 V CB 0.382 32.242 31.823 0.063 0.000 1.031 99 V HN 0.551 nan 8.190 nan 0.000 0.439 100 Y N 4.744 125.070 120.300 0.043 0.000 2.674 100 Y HA 0.319 4.869 4.550 -0.000 0.000 0.354 100 Y C 0.816 176.757 175.900 0.068 0.000 1.089 100 Y CA 0.269 58.401 58.100 0.052 0.000 1.444 100 Y CB 0.273 38.767 38.460 0.057 0.000 1.187 100 Y HN 0.592 nan 8.280 nan 0.000 0.523 101 T N 7.093 121.562 114.554 -0.142 0.000 2.788 101 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 101 T C -0.661 173.840 174.700 -0.333 0.000 1.007 101 T CA -0.546 61.472 62.100 -0.136 0.000 1.005 101 T CB 0.307 69.169 68.868 -0.011 0.000 1.012 101 T HN 0.682 nan 8.240 nan 0.000 0.530 102 R N 1.432 121.897 120.500 -0.057 0.000 3.172 102 R HA 0.151 4.491 4.340 -0.000 0.000 0.259 102 R C -1.971 174.403 176.300 0.122 0.000 1.618 102 R CA -0.659 55.386 56.100 -0.092 0.000 1.047 102 R CB -0.091 30.033 30.300 -0.293 0.000 1.438 102 R HN 0.419 nan 8.270 nan 0.000 0.427 103 Y N 2.481 122.700 120.300 -0.135 0.000 2.595 103 Y HA 0.123 4.673 4.550 -0.000 0.000 0.347 103 Y C 1.709 177.550 175.900 -0.099 0.000 1.025 103 Y CA -0.703 57.328 58.100 -0.115 0.000 1.295 103 Y CB 0.550 38.945 38.460 -0.109 0.000 1.147 103 Y HN 0.612 nan 8.280 nan 0.000 0.515 104 T N -0.127 114.410 114.554 -0.028 0.000 3.244 104 T HA 0.184 4.534 4.350 -0.000 0.000 0.422 104 T C 1.313 175.988 174.700 -0.041 0.000 1.121 104 T CA -0.114 61.962 62.100 -0.041 0.000 1.112 104 T CB -0.255 68.571 68.868 -0.071 0.000 1.369 104 T HN 0.753 nan 8.240 nan 0.000 0.513 105 G N -0.399 108.380 108.800 -0.035 0.000 3.515 105 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.293 105 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.293 105 G C -0.222 174.661 174.900 -0.029 0.000 1.296 105 G CA 0.126 45.221 45.100 -0.008 0.000 0.980 105 G HN 1.133 nan 8.290 nan 0.000 0.661 106 Y N -0.321 119.980 120.300 0.002 0.000 2.910 106 Y HA 0.007 4.557 4.550 -0.000 0.000 0.358 106 Y C 1.183 177.086 175.900 0.006 0.000 1.293 106 Y CA 0.183 58.287 58.100 0.007 0.000 1.630 106 Y CB 0.174 38.635 38.460 0.002 0.000 1.178 106 Y HN 0.387 nan 8.280 nan 0.000 0.550 107 Q N 5.489 124.816 119.800 -0.788 0.000 2.173 107 Q HA 0.088 4.428 4.340 -0.000 0.000 0.132 107 Q C 0.659 175.974 176.000 -1.142 0.000 0.859 107 Q CA 0.961 56.335 55.803 -0.714 0.000 1.013 107 Q CB -0.747 27.823 28.738 -0.281 0.000 1.569 107 Q HN 0.789 nan 8.270 nan 0.000 0.355 108 G N -0.058 108.060 108.800 -1.138 0.000 3.343 108 G HA2 0.405 4.365 3.960 -0.000 0.000 0.264 108 G HA3 0.405 4.365 3.960 -0.000 0.000 0.264 108 G C 0.748 175.505 174.900 -0.238 0.000 0.884 108 G CA -0.154 44.674 45.100 -0.453 0.000 1.916 108 G HN 0.611 nan 8.290 nan 0.000 0.618 109 G N 0.773 109.421 108.800 -0.253 0.000 2.176 109 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 109 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 109 G C 0.619 175.358 174.900 -0.268 0.000 1.024 109 G CA 0.108 45.092 45.100 -0.194 0.000 0.755 109 G HN 0.723 nan 8.290 nan 0.000 0.507 110 L N 0.346 121.364 121.223 -0.341 0.000 2.998 110 L HA 0.211 4.551 4.340 -0.000 0.000 0.234 110 L C 1.177 177.615 176.870 -0.719 0.000 1.350 110 L CA 0.128 54.746 54.840 -0.371 0.000 1.202 110 L CB -0.406 41.489 42.059 -0.272 0.000 1.583 110 L HN 0.448 nan 8.230 nan 0.000 0.456 111 K N -0.209 119.646 120.400 -0.908 0.000 2.180 111 K HA 0.327 4.647 4.320 -0.000 0.000 0.250 111 K C -0.514 175.584 176.600 -0.837 0.000 1.135 111 K CA -0.233 55.032 56.287 -1.703 0.000 1.037 111 K CB 0.087 32.104 32.500 -0.805 0.000 1.624 111 K HN -0.068 nan 8.250 nan 0.000 0.382 112 T N 3.121 117.281 114.554 -0.657 0.000 2.756 112 T HA 0.210 4.560 4.350 -0.000 0.000 0.290 112 T C -0.807 173.817 174.700 -0.127 0.000 0.985 112 T CA -0.723 61.217 62.100 -0.267 0.000 0.955 112 T CB 0.944 69.691 68.868 -0.201 0.000 0.930 112 T HN 0.585 nan 8.240 nan 0.000 0.451 113 E N 1.263 121.420 120.200 -0.071 0.000 2.343 113 E HA 0.741 5.091 4.350 -0.000 0.000 0.270 113 E C -0.632 175.961 176.600 -0.011 0.000 0.895 113 E CA -1.154 55.226 56.400 -0.033 0.000 0.767 113 E CB 1.058 30.779 29.700 0.033 0.000 1.248 113 E HN 0.531 nan 8.360 nan 0.000 0.440 114 T N -2.042 112.525 114.554 0.020 0.000 2.916 114 T HA 0.817 5.167 4.350 -0.000 0.000 0.305 114 T C -0.227 174.529 174.700 0.093 0.000 1.119 114 T CA -0.805 61.332 62.100 0.061 0.000 1.008 114 T CB 1.496 70.420 68.868 0.093 0.000 1.129 114 T HN 0.742 nan 8.240 nan 0.000 0.480 115 A N 1.791 124.654 122.820 0.072 0.000 2.425 115 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 115 A C 1.540 179.174 177.584 0.085 0.000 1.077 115 A CA -0.378 51.700 52.037 0.069 0.000 0.781 115 A CB 0.192 19.221 19.000 0.048 0.000 1.020 115 A HN 0.937 nan 8.150 nan 0.000 0.494 116 R N 0.355 120.900 120.500 0.077 0.000 2.081 116 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 116 R C 1.977 178.307 176.300 0.049 0.000 1.131 116 R CA 2.187 58.328 56.100 0.068 0.000 0.960 116 R CB -0.559 29.770 30.300 0.048 0.000 0.856 116 R HN 0.952 nan 8.270 nan 0.000 0.436 117 E N -0.423 119.800 120.200 0.039 0.000 2.171 117 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 117 E C 1.426 178.047 176.600 0.035 0.000 0.997 117 E CA 1.350 57.767 56.400 0.029 0.000 0.810 117 E CB -0.205 29.509 29.700 0.024 0.000 0.738 117 E HN 0.415 nan 8.360 nan 0.000 0.467 118 A N 0.547 123.395 122.820 0.047 0.000 2.234 118 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 118 A C 1.320 178.945 177.584 0.068 0.000 1.167 118 A CA 0.578 52.647 52.037 0.054 0.000 0.698 118 A CB -0.276 18.762 19.000 0.063 0.000 0.779 118 A HN 0.283 nan 8.150 nan 0.000 0.475 119 L N 0.556 121.818 121.223 0.066 0.000 2.657 119 L HA 0.210 4.550 4.340 -0.000 0.000 0.239 119 L C 0.464 177.355 176.870 0.034 0.000 1.215 119 L CA -0.241 54.639 54.840 0.067 0.000 1.161 119 L CB 0.527 42.618 42.059 0.053 0.000 1.436 119 L HN 0.167 nan 8.230 nan 0.000 0.414 120 S N -0.886 114.829 115.700 0.025 0.000 2.666 120 S HA 0.139 4.609 4.470 -0.000 0.000 0.239 120 S C 1.395 175.977 174.600 -0.029 0.000 1.031 120 S CA -0.337 57.863 58.200 -0.000 0.000 1.015 120 S CB 0.449 63.651 63.200 0.003 0.000 0.981 120 S HN 0.465 nan 8.310 nan 0.000 0.547 121 K N 0.755 121.142 120.400 -0.022 0.000 2.308 121 K HA 0.209 4.529 4.320 -0.000 0.000 0.197 121 K C 0.049 176.454 176.600 -0.324 0.000 1.049 121 K CA 0.558 56.774 56.287 -0.118 0.000 0.991 121 K CB 0.269 32.772 32.500 0.004 0.000 0.836 121 K HN 0.245 nan 8.250 nan 0.000 0.500 122 H N -0.527 118.534 119.070 -0.015 0.000 2.946 122 H HA 0.158 4.714 4.556 -0.000 0.000 0.217 122 H C -2.375 172.907 175.328 -0.077 0.000 1.393 122 H CA -1.395 54.626 56.048 -0.044 0.000 1.306 122 H CB 1.253 30.986 29.762 -0.047 0.000 2.062 122 H HN -0.061 nan 8.280 nan 0.000 0.520 123 P HA -0.223 nan 4.420 nan 0.000 0.216 123 P C 1.338 178.605 177.300 -0.054 0.000 1.154 123 P CA 1.561 64.649 63.100 -0.020 0.000 0.865 123 P CB 0.527 32.216 31.700 -0.018 0.000 0.789 124 E N -0.790 119.384 120.200 -0.042 0.000 2.172 124 E HA -0.274 4.076 4.350 -0.000 0.000 0.213 124 E C 1.970 178.460 176.600 -0.183 0.000 1.051 124 E CA 1.614 57.959 56.400 -0.091 0.000 0.860 124 E CB -0.588 29.075 29.700 -0.061 0.000 0.755 124 E HN 0.207 nan 8.360 nan 0.000 0.462 125 R N 0.136 120.475 120.500 -0.269 0.000 2.115 125 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 125 R C 2.414 178.438 176.300 -0.459 0.000 1.100 125 R CA 0.643 56.369 56.100 -0.624 0.000 0.980 125 R CB -1.118 28.660 30.300 -0.870 0.000 0.875 125 R HN 0.168 nan 8.270 nan 0.000 0.445 126 V N 1.532 121.279 119.914 -0.277 0.000 2.317 126 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 126 V C 2.115 178.134 176.094 -0.126 0.000 1.065 126 V CA 1.821 64.002 62.300 -0.198 0.000 1.049 126 V CB -0.436 31.323 31.823 -0.106 0.000 0.651 126 V HN 0.065 nan 8.190 nan 0.000 0.450 127 I N -0.417 120.092 120.570 -0.102 0.000 2.315 127 I HA -0.129 4.041 4.170 -0.000 0.000 0.233 127 I C 2.483 178.596 176.117 -0.006 0.000 1.067 127 I CA 1.591 62.859 61.300 -0.053 0.000 1.376 127 I CB -0.813 37.149 38.000 -0.062 0.000 1.143 127 I HN 0.286 nan 8.210 nan 0.000 0.421 128 E N 0.211 120.395 120.200 -0.026 0.000 2.197 128 E HA -0.301 4.049 4.350 -0.000 0.000 0.205 128 E C 1.042 177.920 176.600 0.462 0.000 1.029 128 E CA 1.756 58.225 56.400 0.114 0.000 0.828 128 E CB -0.162 29.571 29.700 0.054 0.000 0.737 128 E HN 0.652 nan 8.360 nan 0.000 0.464 129 H N -2.338 116.746 119.070 0.024 0.000 2.550 129 H HA 0.422 4.978 4.556 -0.000 0.000 0.304 129 H C 0.286 175.592 175.328 -0.037 0.000 1.086 129 H CA 0.001 56.042 56.048 -0.010 0.000 1.089 129 H CB 0.875 30.529 29.762 -0.181 0.000 1.528 129 H HN 0.167 nan 8.280 nan 0.000 0.539 130 A N 0.052 122.949 122.820 0.129 0.000 2.606 130 A HA 0.167 4.487 4.320 -0.000 0.000 0.230 130 A C 1.335 178.974 177.584 0.092 0.000 1.279 130 A CA -0.010 52.068 52.037 0.070 0.000 1.010 130 A CB 0.353 19.367 19.000 0.024 0.000 1.271 130 A HN 0.199 nan 8.150 nan 0.000 0.584 131 V N -1.307 118.700 119.914 0.154 0.000 2.788 131 V HA 0.097 4.217 4.120 -0.000 0.000 0.241 131 V C 1.771 178.021 176.094 0.260 0.000 1.083 131 V CA 0.782 63.175 62.300 0.155 0.000 1.103 131 V CB -0.677 31.209 31.823 0.106 0.000 0.800 131 V HN 0.495 nan 8.190 nan 0.000 0.476 132 F N 2.537 122.577 119.950 0.150 0.000 2.605 132 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 132 F C 1.788 177.543 175.800 -0.074 0.000 1.146 132 F CA 0.799 58.770 58.000 -0.049 0.000 1.478 132 F CB -0.929 37.687 39.000 -0.641 0.000 1.107 132 F HN 0.165 nan 8.300 nan 0.000 0.600 133 G N -0.701 108.184 108.800 0.142 0.000 2.486 133 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.210 133 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.210 133 G C 1.158 176.083 174.900 0.041 0.000 1.168 133 G CA -0.208 44.914 45.100 0.037 0.000 0.820 133 G HN 0.255 nan 8.290 nan 0.000 0.544 134 M N 1.406 121.045 119.600 0.066 0.000 3.376 134 M HA 0.444 4.924 4.480 -0.000 0.000 0.218 134 M C -1.043 175.292 176.300 0.058 0.000 1.295 134 M CA 0.460 55.786 55.300 0.044 0.000 1.386 134 M CB -0.147 32.474 32.600 0.034 0.000 1.205 134 M HN -0.032 nan 8.290 nan 0.000 0.496 135 L N -0.480 120.788 121.223 0.075 0.000 2.482 135 L HA 0.554 4.894 4.340 -0.000 0.000 0.263 135 L C -2.346 174.554 176.870 0.050 0.000 0.957 135 L CA -2.088 52.809 54.840 0.094 0.000 0.836 135 L CB 2.268 44.461 42.059 0.223 0.000 1.324 135 L HN 0.026 nan 8.230 nan 0.000 0.406 136 P HA -0.082 nan 4.420 nan 0.000 0.268 136 P C -0.334 176.943 177.300 -0.038 0.000 1.189 136 P CA 0.154 63.253 63.100 -0.002 0.000 0.771 136 P CB 0.593 32.297 31.700 0.006 0.000 0.822 137 K N 1.162 121.517 120.400 -0.074 0.000 2.373 137 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 137 K C 0.908 177.440 176.600 -0.113 0.000 1.025 137 K CA -0.085 56.118 56.287 -0.140 0.000 1.115 137 K CB 0.061 32.479 32.500 -0.136 0.000 0.858 137 K HN 0.623 nan 8.250 nan 0.000 0.525 138 G N 0.420 109.182 108.800 -0.063 0.000 2.494 138 G HA2 0.051 4.011 3.960 -0.000 0.000 0.270 138 G HA3 0.051 4.011 3.960 -0.000 0.000 0.270 138 G C 0.474 175.355 174.900 -0.033 0.000 1.423 138 G CA -0.423 44.650 45.100 -0.045 0.000 1.055 138 G HN 0.145 nan 8.290 nan 0.000 0.536 139 R N -0.899 119.591 120.500 -0.017 0.000 2.080 139 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 139 R C 2.686 178.996 176.300 0.017 0.000 1.137 139 R CA 1.941 58.039 56.100 -0.002 0.000 0.943 139 R CB -0.489 29.812 30.300 0.001 0.000 0.846 139 R HN 0.711 nan 8.270 nan 0.000 0.431 140 Q N 0.079 119.888 119.800 0.016 0.000 2.030 140 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 140 Q C 2.110 178.139 176.000 0.049 0.000 0.986 140 Q CA 1.985 57.803 55.803 0.026 0.000 0.843 140 Q CB -0.458 28.289 28.738 0.014 0.000 0.904 140 Q HN 0.422 nan 8.270 nan 0.000 0.420 141 G N 0.925 109.749 108.800 0.040 0.000 2.624 141 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.221 141 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.221 141 G C 1.405 176.426 174.900 0.201 0.000 1.169 141 G CA 1.355 46.500 45.100 0.076 0.000 0.771 141 G HN 0.393 nan 8.290 nan 0.000 0.598 142 R N 0.603 121.183 120.500 0.133 0.000 2.070 142 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 142 R C 2.964 179.482 176.300 0.362 0.000 1.138 142 R CA 1.158 57.437 56.100 0.299 0.000 0.936 142 R CB -0.705 29.651 30.300 0.093 0.000 0.839 142 R HN 0.324 nan 8.270 nan 0.000 0.429 143 A N 0.883 123.806 122.820 0.171 0.000 2.285 143 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 143 A C 1.877 179.501 177.584 0.067 0.000 1.188 143 A CA 1.315 53.417 52.037 0.109 0.000 0.707 143 A CB -0.548 18.491 19.000 0.065 0.000 0.771 143 A HN 0.288 nan 8.150 nan 0.000 0.488 144 M N -2.873 116.792 119.600 0.109 0.000 2.509 144 M HA 0.045 4.525 4.480 -0.000 0.000 0.250 144 M C 1.763 177.998 176.300 -0.108 0.000 1.132 144 M CA 0.547 55.848 55.300 0.002 0.000 1.080 144 M CB -0.030 32.594 32.600 0.040 0.000 1.408 144 M HN 0.567 nan 8.290 nan 0.000 0.484 145 H N 0.484 119.315 119.070 -0.397 0.000 2.462 145 H HA -0.028 4.528 4.556 -0.000 0.000 0.292 145 H C 1.731 176.800 175.328 -0.431 0.000 1.049 145 H CA 1.737 57.247 56.048 -0.897 0.000 1.334 145 H CB -0.011 28.422 29.762 -2.215 0.000 1.404 145 H HN 0.181 nan 8.280 nan 0.000 0.544 146 T N 0.158 114.617 114.554 -0.159 0.000 2.721 146 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 146 T C 1.931 176.589 174.700 -0.070 0.000 1.038 146 T CA 1.627 63.689 62.100 -0.064 0.000 1.145 146 T CB -0.070 68.807 68.868 0.016 0.000 0.858 146 T HN 0.418 nan 8.240 nan 0.000 0.459 147 R N 0.073 120.451 120.500 -0.205 0.000 2.240 147 R HA 0.213 4.553 4.340 -0.000 0.000 0.203 147 R C 0.640 176.774 176.300 -0.276 0.000 1.011 147 R CA -0.048 55.859 56.100 -0.321 0.000 1.007 147 R CB -0.262 29.533 30.300 -0.842 0.000 0.911 147 R HN 0.311 nan 8.270 nan 0.000 0.468 148 L N 1.583 122.605 121.223 -0.334 0.000 2.349 148 L HA 0.150 4.490 4.340 -0.000 0.000 0.275 148 L C -0.729 175.973 176.870 -0.280 0.000 1.115 148 L CA 0.555 55.185 54.840 -0.349 0.000 0.820 148 L CB 0.735 42.479 42.059 -0.525 0.000 1.135 148 L HN -0.150 nan 8.230 nan 0.000 0.445 149 K N 5.194 125.487 120.400 -0.178 0.000 2.803 149 K HA 0.324 4.644 4.320 -0.000 0.000 0.229 149 K C -1.315 175.187 176.600 -0.164 0.000 1.084 149 K CA -0.597 55.615 56.287 -0.126 0.000 1.063 149 K CB 1.471 34.033 32.500 0.105 0.000 1.254 149 K HN 0.437 nan 8.250 nan 0.000 0.551 150 V N 1.960 121.679 119.914 -0.326 0.000 2.881 150 V HA 0.274 4.394 4.120 -0.000 0.000 0.303 150 V C -0.522 175.172 176.094 -0.666 0.000 1.070 150 V CA -0.004 62.115 62.300 -0.302 0.000 1.074 150 V CB 0.218 31.915 31.823 -0.211 0.000 1.012 150 V HN 0.437 nan 8.190 nan 0.000 0.482 151 Y N 0.665 120.940 120.300 -0.041 0.000 2.361 151 Y HA 0.519 5.069 4.550 -0.000 0.000 0.328 151 Y C 0.691 176.574 175.900 -0.028 0.000 1.044 151 Y CA -0.419 57.665 58.100 -0.027 0.000 1.085 151 Y CB 1.757 40.197 38.460 -0.034 0.000 1.194 151 Y HN 0.608 nan 8.280 nan 0.000 0.438 152 A N 2.150 125.022 122.820 0.086 0.000 2.178 152 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 152 A C 1.568 179.191 177.584 0.066 0.000 1.157 152 A CA 1.709 53.777 52.037 0.050 0.000 0.689 152 A CB -0.716 18.300 19.000 0.027 0.000 0.787 152 A HN 0.940 nan 8.150 nan 0.000 0.465 153 G N -0.977 107.884 108.800 0.102 0.000 3.286 153 G HA2 0.463 4.423 3.960 -0.000 0.000 0.173 153 G HA3 0.463 4.423 3.960 -0.000 0.000 0.173 153 G C 0.395 175.300 174.900 0.008 0.000 1.704 153 G CA 0.731 45.879 45.100 0.080 0.000 1.041 153 G HN 0.437 nan 8.290 nan 0.000 0.561 154 E N -2.808 117.357 120.200 -0.059 0.000 3.581 154 E HA 0.125 4.475 4.350 -0.000 0.000 0.213 154 E C 1.617 178.149 176.600 -0.112 0.000 1.220 154 E CA 0.328 56.667 56.400 -0.101 0.000 1.133 154 E CB -0.677 28.971 29.700 -0.087 0.000 3.030 154 E HN 0.257 nan 8.360 nan 0.000 0.740 155 T N -0.127 114.363 114.554 -0.107 0.000 2.708 155 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 155 T C 1.408 176.126 174.700 0.031 0.000 1.037 155 T CA 1.964 64.123 62.100 0.099 0.000 1.146 155 T CB -0.598 68.202 68.868 -0.113 0.000 0.865 155 T HN 0.292 nan 8.240 nan 0.000 0.435 156 H N 1.130 120.233 119.070 0.054 0.000 2.353 156 H HA -0.014 4.542 4.556 -0.000 0.000 0.298 156 H C -0.294 175.001 175.328 -0.055 0.000 1.103 156 H CA 1.620 57.674 56.048 0.010 0.000 1.293 156 H CB -2.098 27.670 29.762 0.011 0.000 1.372 156 H HN 0.441 nan 8.280 nan 0.000 0.501 157 P HA -0.136 nan 4.420 nan 0.000 0.215 157 P C 1.428 178.492 177.300 -0.393 0.000 1.153 157 P CA 1.276 64.196 63.100 -0.299 0.000 0.853 157 P CB -0.170 31.357 31.700 -0.288 0.000 0.788 158 H N -1.130 117.843 119.070 -0.162 0.000 2.538 158 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 158 H C 1.824 177.080 175.328 -0.120 0.000 1.083 158 H CA 1.123 57.097 56.048 -0.125 0.000 1.233 158 H CB -0.490 29.226 29.762 -0.077 0.000 1.360 158 H HN 0.181 nan 8.280 nan 0.000 0.571 159 S N 0.458 116.136 115.700 -0.038 0.000 2.345 159 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 159 S C 1.999 176.542 174.600 -0.095 0.000 1.031 159 S CA 0.643 58.820 58.200 -0.039 0.000 0.984 159 S CB -0.079 63.113 63.200 -0.013 0.000 0.874 159 S HN 0.503 nan 8.310 nan 0.000 0.451 160 A N 1.413 124.118 122.820 -0.192 0.000 2.358 160 A HA 0.154 4.474 4.320 -0.000 0.000 0.232 160 A C 0.018 177.506 177.584 -0.160 0.000 1.498 160 A CA 0.125 52.057 52.037 -0.175 0.000 1.400 160 A CB -0.541 18.304 19.000 -0.259 0.000 0.852 160 A HN 0.535 nan 8.150 nan 0.000 0.605 161 Q N -0.398 119.330 119.800 -0.120 0.000 2.878 161 Q HA 0.267 4.607 4.340 -0.000 0.000 0.232 161 Q C -0.489 175.450 176.000 -0.100 0.000 0.893 161 Q CA -0.179 55.574 55.803 -0.083 0.000 0.742 161 Q CB 1.335 30.066 28.738 -0.010 0.000 1.354 161 Q HN 0.458 nan 8.270 nan 0.000 0.466 162 K N 0.241 120.527 120.400 -0.190 0.000 2.402 162 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 162 K C -1.506 174.958 176.600 -0.226 0.000 1.056 162 K CA -0.320 55.863 56.287 -0.174 0.000 1.069 162 K CB 0.565 32.967 32.500 -0.164 0.000 0.888 162 K HN 0.447 nan 8.250 nan 0.000 0.546 163 P HA 0.164 nan 4.420 nan 0.000 0.332 163 P C -0.105 177.105 177.300 -0.151 0.000 1.348 163 P CA -0.441 62.450 63.100 -0.349 0.000 0.840 163 P CB 0.293 31.560 31.700 -0.721 0.000 2.049 164 Q N -0.560 119.212 119.800 -0.047 0.000 2.584 164 Q HA 0.330 4.670 4.340 -0.000 0.000 0.218 164 Q C 0.094 176.209 176.000 0.191 0.000 1.079 164 Q CA 0.199 56.058 55.803 0.094 0.000 1.008 164 Q CB 0.418 29.253 28.738 0.162 0.000 1.267 164 Q HN 0.354 nan 8.270 nan 0.000 0.586 165 V N -2.284 117.733 119.914 0.171 0.000 5.040 165 V HA 0.205 4.325 4.120 -0.000 0.000 0.748 165 V C -0.288 175.881 176.094 0.126 0.000 2.178 165 V CA -0.420 61.993 62.300 0.188 0.000 3.616 165 V CB -0.556 31.366 31.823 0.164 0.000 0.763 165 V HN 0.518 nan 8.190 nan 0.000 0.631 166 L N 1.465 122.755 121.223 0.112 0.000 2.678 166 L HA 0.260 4.600 4.340 -0.000 0.000 0.276 166 L C 0.931 177.841 176.870 0.067 0.000 1.142 166 L CA 0.424 55.310 54.840 0.076 0.000 0.961 166 L CB 0.148 42.248 42.059 0.068 0.000 1.291 166 L HN 0.389 nan 8.230 nan 0.000 0.476 167 K N 2.725 123.162 120.400 0.062 0.000 2.095 167 K HA 0.027 4.347 4.320 -0.000 0.000 0.258 167 K C 0.534 177.158 176.600 0.039 0.000 1.120 167 K CA -0.106 56.215 56.287 0.056 0.000 1.026 167 K CB 0.079 32.615 32.500 0.059 0.000 1.256 167 K HN 0.577 nan 8.250 nan 0.000 0.360 168 T N 1.536 116.109 114.554 0.031 0.000 3.540 168 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 168 T C 0.331 175.041 174.700 0.017 0.000 1.481 168 T CA -0.971 61.144 62.100 0.025 0.000 1.224 168 T CB -0.030 68.851 68.868 0.023 0.000 1.192 168 T HN 0.599 nan 8.240 nan 0.000 0.756 169 Q N 1.412 121.223 119.800 0.019 0.000 2.681 169 Q HA 0.047 4.387 4.340 -0.000 0.000 0.286 169 Q C -1.907 174.098 176.000 0.009 0.000 1.231 169 Q CA -0.191 55.620 55.803 0.013 0.000 1.043 169 Q CB -0.466 28.281 28.738 0.015 0.000 1.336 169 Q HN 0.238 nan 8.270 nan 0.000 0.516 170 P HA -0.095 nan 4.420 nan 0.000 0.211 170 P C -0.350 176.955 177.300 0.008 0.000 1.119 170 P CA 0.737 63.839 63.100 0.002 0.000 0.815 170 P CB 0.123 31.823 31.700 0.001 0.000 0.550 171 L N 0.000 121.228 121.223 0.009 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 54.847 54.840 0.012 0.000 0.813 171 L CB 0.000 42.066 42.059 0.011 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502