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 1a6j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNNDTTLQL SSVLNRECTR SRVHCQSKKR ALEIISELAA KQLSLPPQVV DATA SEQUENCE FEAILTREKM GSTGIGNGIA IPHGKLEEDT LRAVGVFVQL ETPIAFDAID DATA SEQUENCE NQPVDLLFAL LVPADQTKTH LHTLSLVAKR LADKTICRRL RAAQSDEELY DATA SEQUENCE QIITDTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 0.849 115.403 114.554 0.001 0.000 2.918 2 T HA 0.638 4.989 4.350 0.001 0.000 0.286 2 T C 0.559 175.253 174.700 -0.009 0.000 1.026 2 T CA -0.616 61.481 62.100 -0.005 0.000 1.031 2 T CB 1.498 70.364 68.868 -0.004 0.000 1.046 2 T HN 0.517 nan 8.240 nan 0.000 0.479 3 N N 0.545 119.236 118.700 -0.016 0.000 2.266 3 N HA 0.094 4.835 4.740 0.001 0.000 0.217 3 N C -0.268 175.230 175.510 -0.021 0.000 1.211 3 N CA -0.028 53.012 53.050 -0.017 0.000 0.881 3 N CB 0.772 39.247 38.487 -0.020 0.000 1.153 3 N HN 0.747 nan 8.380 nan 0.000 0.489 4 N N -0.744 117.939 118.700 -0.027 0.000 2.610 4 N HA 0.233 4.974 4.740 0.001 0.000 0.264 4 N C -0.788 174.704 175.510 -0.030 0.000 1.348 4 N CA -0.566 52.466 53.050 -0.030 0.000 0.819 4 N CB 1.065 39.527 38.487 -0.043 0.000 1.521 4 N HN -0.362 nan 8.380 nan 0.000 0.497 5 D N -0.572 119.814 120.400 -0.025 0.000 2.123 5 D HA -0.148 4.493 4.640 0.001 0.000 0.196 5 D C 1.155 177.429 176.300 -0.042 0.000 0.992 5 D CA 2.145 56.137 54.000 -0.014 0.000 0.833 5 D CB -0.264 40.542 40.800 0.010 0.000 0.954 5 D HN 0.669 nan 8.370 nan 0.000 0.455 6 T N -0.417 114.090 114.554 -0.078 0.000 2.777 6 T HA -0.123 4.228 4.350 0.001 0.000 0.266 6 T C 2.041 176.672 174.700 -0.114 0.000 1.040 6 T CA 1.536 63.563 62.100 -0.122 0.000 1.141 6 T CB -0.603 68.169 68.868 -0.161 0.000 0.868 6 T HN 0.148 nan 8.240 nan 0.000 0.444 7 T N 2.294 116.792 114.554 -0.094 0.000 2.746 7 T HA -0.030 4.321 4.350 0.001 0.000 0.267 7 T C 1.880 176.550 174.700 -0.050 0.000 1.039 7 T CA 0.811 62.859 62.100 -0.086 0.000 1.142 7 T CB -0.432 68.396 68.868 -0.067 0.000 0.866 7 T HN 0.092 nan 8.240 nan 0.000 0.444 8 L N 0.973 122.179 121.223 -0.029 0.000 2.027 8 L HA -0.003 4.338 4.340 0.001 0.000 0.206 8 L C 2.497 179.374 176.870 0.011 0.000 1.074 8 L CA 1.795 56.634 54.840 -0.002 0.000 0.745 8 L CB -0.784 41.277 42.059 0.003 0.000 0.898 8 L HN 0.067 nan 8.230 nan 0.000 0.433 9 Q N -0.717 119.084 119.800 0.002 0.000 2.124 9 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 9 Q C 2.203 178.228 176.000 0.042 0.000 0.977 9 Q CA 1.823 57.644 55.803 0.030 0.000 0.850 9 Q CB -0.341 28.398 28.738 0.002 0.000 0.901 9 Q HN 0.545 nan 8.270 nan 0.000 0.429 10 L N -0.339 120.877 121.223 -0.011 0.000 2.056 10 L HA -0.147 4.194 4.340 0.001 0.000 0.207 10 L C 2.164 179.060 176.870 0.044 0.000 1.078 10 L CA 1.307 56.146 54.840 -0.001 0.000 0.749 10 L CB -0.530 41.470 42.059 -0.099 0.000 0.901 10 L HN 0.287 nan 8.230 nan 0.000 0.433 11 S N -2.203 113.517 115.700 0.033 0.000 2.528 11 S HA -0.175 4.296 4.470 0.001 0.000 0.244 11 S C 1.915 176.564 174.600 0.082 0.000 0.982 11 S CA 1.365 59.606 58.200 0.068 0.000 0.953 11 S CB -0.212 63.020 63.200 0.054 0.000 0.754 11 S HN 0.366 nan 8.310 nan 0.000 0.529 12 S N 0.034 115.786 115.700 0.086 0.000 2.497 12 S HA 0.165 4.636 4.470 0.001 0.000 0.221 12 S C 1.514 176.167 174.600 0.087 0.000 1.037 12 S CA 0.443 58.701 58.200 0.097 0.000 0.920 12 S CB 0.037 63.315 63.200 0.129 0.000 0.800 12 S HN 0.749 nan 8.310 nan 0.000 0.505 13 V N -0.921 119.045 119.914 0.087 0.000 3.572 13 V HA 0.558 4.678 4.120 0.001 0.000 0.260 13 V C 0.170 176.311 176.094 0.079 0.000 1.324 13 V CA -0.350 61.978 62.300 0.046 0.000 1.068 13 V CB 0.083 31.914 31.823 0.014 0.000 0.837 13 V HN 0.297 nan 8.190 nan 0.000 0.450 14 L N 3.927 125.230 121.223 0.133 0.000 2.317 14 L HA 0.764 5.104 4.340 0.001 0.000 0.281 14 L C -0.701 176.311 176.870 0.237 0.000 1.024 14 L CA -0.244 54.703 54.840 0.178 0.000 0.810 14 L CB 1.442 43.634 42.059 0.222 0.000 1.240 14 L HN 0.680 nan 8.230 nan 0.000 0.427 15 N N 2.349 121.188 118.700 0.232 0.000 2.405 15 N HA 0.457 5.197 4.740 0.001 0.000 0.285 15 N C 0.266 175.875 175.510 0.165 0.000 1.262 15 N CA -0.860 52.309 53.050 0.197 0.000 0.773 15 N CB 1.007 39.539 38.487 0.075 0.000 1.490 15 N HN 0.478 nan 8.380 nan 0.000 0.486 16 R N -0.124 120.307 120.500 -0.115 0.000 2.105 16 R HA -0.114 4.227 4.340 0.001 0.000 0.239 16 R C 1.312 177.603 176.300 -0.015 0.000 1.135 16 R CA 1.573 57.557 56.100 -0.193 0.000 0.967 16 R CB -0.156 29.918 30.300 -0.378 0.000 0.861 16 R HN 0.766 nan 8.270 nan 0.000 0.442 17 E N -0.143 120.049 120.200 -0.014 0.000 2.160 17 E HA -0.196 4.155 4.350 0.001 0.000 0.195 17 E C 0.815 177.435 176.600 0.034 0.000 0.991 17 E CA 1.060 57.463 56.400 0.006 0.000 0.810 17 E CB 0.111 29.810 29.700 -0.001 0.000 0.742 17 E HN 0.373 nan 8.360 nan 0.000 0.466 18 C N 0.696 120.033 119.300 0.062 0.000 2.693 18 C HA 0.207 4.668 4.460 0.001 0.000 0.286 18 C C 0.400 175.460 174.990 0.116 0.000 1.277 18 C CA -0.313 58.744 59.018 0.065 0.000 1.705 18 C CB -0.638 27.130 27.740 0.047 0.000 1.879 18 C HN 0.125 nan 8.230 nan 0.000 0.607 19 T N 1.665 116.316 114.554 0.163 0.000 2.821 19 T HA 0.392 4.743 4.350 0.001 0.000 0.307 19 T C -0.289 174.497 174.700 0.144 0.000 1.034 19 T CA -0.038 62.206 62.100 0.241 0.000 0.953 19 T CB 0.793 69.909 68.868 0.413 0.000 0.968 19 T HN 0.377 nan 8.240 nan 0.000 0.462 20 R N 2.000 122.542 120.500 0.069 0.000 2.670 20 R HA 0.681 5.022 4.340 0.001 0.000 0.289 20 R C -0.248 176.037 176.300 -0.025 0.000 0.965 20 R CA -0.466 55.646 56.100 0.021 0.000 0.899 20 R CB 1.232 31.531 30.300 -0.001 0.000 1.173 20 R HN 0.720 nan 8.270 nan 0.000 0.456 21 S N 1.771 117.468 115.700 -0.004 0.000 2.689 21 S HA 0.458 4.928 4.470 0.001 0.000 0.306 21 S C -0.488 174.105 174.600 -0.013 0.000 1.104 21 S CA -0.943 57.245 58.200 -0.019 0.000 0.973 21 S CB 1.580 64.791 63.200 0.017 0.000 1.121 21 S HN 0.778 nan 8.310 nan 0.000 0.523 22 R N -0.485 120.006 120.500 -0.015 0.000 3.322 22 R HA -0.107 4.234 4.340 0.001 0.000 0.253 22 R C -0.774 175.537 176.300 0.018 0.000 0.987 22 R CA 0.487 56.589 56.100 0.004 0.000 0.666 22 R CB -2.443 27.863 30.300 0.011 0.000 1.072 22 R HN 0.482 nan 8.270 nan 0.000 0.447 23 V N 1.284 121.199 119.914 0.001 0.000 2.583 23 V HA 0.112 4.233 4.120 0.001 0.000 0.287 23 V C 0.854 176.981 176.094 0.054 0.000 1.051 23 V CA -0.220 62.090 62.300 0.016 0.000 1.010 23 V CB 1.298 33.105 31.823 -0.026 0.000 0.988 23 V HN 0.256 nan 8.190 nan 0.000 0.478 24 H N 4.918 123.978 119.070 -0.017 0.000 2.539 24 H HA 0.597 5.154 4.556 0.001 0.000 0.332 24 H C -0.835 174.490 175.328 -0.004 0.000 1.031 24 H CA -0.446 55.596 56.048 -0.010 0.000 1.206 24 H CB 1.596 31.353 29.762 -0.008 0.000 1.446 24 H HN 0.929 nan 8.280 nan 0.000 0.496 25 C N 3.418 122.407 119.300 -0.519 0.000 3.170 25 C HA 0.349 4.810 4.460 0.001 0.000 0.319 25 C C 0.501 175.258 174.990 -0.387 0.000 1.260 25 C CA -0.798 58.001 59.018 -0.365 0.000 1.374 25 C CB 1.882 29.546 27.740 -0.126 0.000 1.739 25 C HN 0.903 nan 8.230 nan 0.000 0.479 26 Q N 0.997 120.656 119.800 -0.235 0.000 2.282 26 Q HA 0.286 4.627 4.340 0.001 0.000 0.206 26 Q C 0.583 176.554 176.000 -0.048 0.000 0.878 26 Q CA 0.495 56.216 55.803 -0.136 0.000 0.944 26 Q CB 0.643 29.334 28.738 -0.079 0.000 1.100 26 Q HN 0.966 nan 8.270 nan 0.000 0.509 27 S N -1.851 113.835 115.700 -0.023 0.000 2.596 27 S HA 0.301 4.772 4.470 0.001 0.000 0.270 27 S C 0.075 174.711 174.600 0.060 0.000 1.155 27 S CA -0.959 57.251 58.200 0.017 0.000 0.827 27 S CB 1.907 65.113 63.200 0.009 0.000 1.130 27 S HN 0.070 nan 8.310 nan 0.000 0.467 28 K N 1.026 121.467 120.400 0.069 0.000 2.097 28 K HA -0.070 4.250 4.320 0.001 0.000 0.206 28 K C 1.928 178.582 176.600 0.089 0.000 1.049 28 K CA 1.584 57.926 56.287 0.091 0.000 0.933 28 K CB -0.245 32.158 32.500 -0.161 0.000 0.717 28 K HN 0.633 nan 8.250 nan 0.000 0.442 29 K N 0.247 120.690 120.400 0.071 0.000 2.057 29 K HA -0.117 4.203 4.320 0.001 0.000 0.206 29 K C 2.355 179.052 176.600 0.161 0.000 1.050 29 K CA 0.877 57.255 56.287 0.152 0.000 0.935 29 K CB 0.007 32.578 32.500 0.119 0.000 0.715 29 K HN -0.018 nan 8.250 nan 0.000 0.439 30 R N 0.570 121.116 120.500 0.076 0.000 2.092 30 R HA -0.018 4.323 4.340 0.001 0.000 0.231 30 R C 2.043 178.383 176.300 0.066 0.000 1.119 30 R CA 1.410 57.533 56.100 0.038 0.000 0.970 30 R CB -0.531 29.769 30.300 0.001 0.000 0.864 30 R HN 0.304 nan 8.270 nan 0.000 0.440 31 A N 1.245 124.119 122.820 0.090 0.000 1.883 31 A HA -0.138 4.183 4.320 0.001 0.000 0.217 31 A C 2.376 180.044 177.584 0.139 0.000 1.186 31 A CA 1.297 53.393 52.037 0.099 0.000 0.624 31 A CB -0.671 18.414 19.000 0.142 0.000 0.822 31 A HN 0.312 nan 8.150 nan 0.000 0.444 32 L N -0.731 120.619 121.223 0.212 0.000 2.191 32 L HA -0.190 4.151 4.340 0.001 0.000 0.212 32 L C 2.524 179.606 176.870 0.352 0.000 1.103 32 L CA 1.381 56.370 54.840 0.249 0.000 0.769 32 L CB -0.686 41.495 42.059 0.203 0.000 0.908 32 L HN 0.527 nan 8.230 nan 0.000 0.438 33 E N 0.522 120.899 120.200 0.294 0.000 2.046 33 E HA -0.177 4.174 4.350 0.001 0.000 0.190 33 E C 2.319 178.962 176.600 0.072 0.000 0.982 33 E CA 1.034 57.500 56.400 0.110 0.000 0.800 33 E CB -0.060 29.580 29.700 -0.100 0.000 0.756 33 E HN 0.453 nan 8.360 nan 0.000 0.449 34 I N 1.339 121.940 120.570 0.053 0.000 2.118 34 I HA -0.325 3.846 4.170 0.001 0.000 0.241 34 I C 2.507 178.645 176.117 0.035 0.000 1.070 34 I CA 1.282 62.598 61.300 0.028 0.000 1.327 34 I CB -0.367 37.643 38.000 0.016 0.000 1.034 34 I HN 0.119 nan 8.210 nan 0.000 0.405 35 I N 0.249 120.850 120.570 0.052 0.000 2.208 35 I HA -0.309 3.862 4.170 0.001 0.000 0.245 35 I C 2.627 178.773 176.117 0.048 0.000 1.097 35 I CA 1.444 62.766 61.300 0.036 0.000 1.363 35 I CB -0.318 37.705 38.000 0.038 0.000 1.051 35 I HN 0.191 nan 8.210 nan 0.000 0.413 36 S N 0.092 115.853 115.700 0.101 0.000 2.382 36 S HA -0.194 4.277 4.470 0.001 0.000 0.228 36 S C 1.820 176.454 174.600 0.057 0.000 1.027 36 S CA 1.256 59.521 58.200 0.109 0.000 0.991 36 S CB -0.268 63.066 63.200 0.224 0.000 0.823 36 S HN 0.470 nan 8.310 nan 0.000 0.469 37 E N 1.113 121.334 120.200 0.036 0.000 2.017 37 E HA -0.098 4.253 4.350 0.001 0.000 0.193 37 E C 2.126 178.733 176.600 0.011 0.000 0.997 37 E CA 1.039 57.447 56.400 0.014 0.000 0.804 37 E CB -0.366 29.334 29.700 0.001 0.000 0.757 37 E HN 0.361 nan 8.360 nan 0.000 0.448 38 L N 0.705 121.934 121.223 0.010 0.000 1.997 38 L HA -0.289 4.051 4.340 0.001 0.000 0.216 38 L C 2.619 179.491 176.870 0.004 0.000 1.074 38 L CA 1.464 56.308 54.840 0.006 0.000 0.763 38 L CB -0.585 41.476 42.059 0.004 0.000 0.890 38 L HN 0.187 nan 8.230 nan 0.000 0.434 39 A N -0.519 122.302 122.820 0.002 0.000 1.969 39 A HA -0.083 4.238 4.320 0.001 0.000 0.218 39 A C 2.509 180.095 177.584 0.004 0.000 1.169 39 A CA 1.504 53.539 52.037 -0.004 0.000 0.635 39 A CB -0.622 18.371 19.000 -0.011 0.000 0.810 39 A HN 0.432 nan 8.150 nan 0.000 0.445 40 A N -0.004 122.823 122.820 0.012 0.000 1.877 40 A HA -0.170 4.151 4.320 0.001 0.000 0.216 40 A C 2.045 179.634 177.584 0.008 0.000 1.186 40 A CA 2.173 54.218 52.037 0.013 0.000 0.620 40 A CB -0.451 18.559 19.000 0.017 0.000 0.822 40 A HN 0.404 nan 8.150 nan 0.000 0.443 41 K N -0.248 120.155 120.400 0.006 0.000 2.113 41 K HA -0.165 4.156 4.320 0.001 0.000 0.208 41 K C 2.303 178.905 176.600 0.004 0.000 1.047 41 K CA 1.779 58.068 56.287 0.004 0.000 0.928 41 K CB -0.131 32.371 32.500 0.003 0.000 0.716 41 K HN 0.525 nan 8.250 nan 0.000 0.446 42 Q N -0.275 119.527 119.800 0.004 0.000 2.123 42 Q HA -0.008 4.333 4.340 0.001 0.000 0.199 42 Q C 2.093 178.095 176.000 0.004 0.000 0.966 42 Q CA 1.097 56.902 55.803 0.004 0.000 0.845 42 Q CB 0.016 28.755 28.738 0.002 0.000 0.907 42 Q HN 0.347 nan 8.270 nan 0.000 0.439 43 L N -0.077 121.148 121.223 0.004 0.000 2.418 43 L HA 0.068 4.409 4.340 0.001 0.000 0.218 43 L C 0.597 177.472 176.870 0.007 0.000 1.125 43 L CA 0.047 54.890 54.840 0.005 0.000 0.835 43 L CB 0.088 42.151 42.059 0.006 0.000 0.953 43 L HN -0.021 nan 8.230 nan 0.000 0.454 44 S N 0.501 116.206 115.700 0.007 0.000 3.749 44 S HA -0.120 4.351 4.470 0.001 0.000 0.348 44 S C -0.106 174.499 174.600 0.008 0.000 1.045 44 S CA 0.353 58.557 58.200 0.007 0.000 1.051 44 S CB -1.253 61.950 63.200 0.007 0.000 0.898 44 S HN 0.249 nan 8.310 nan 0.000 0.472 45 L N 1.413 122.642 121.223 0.010 0.000 2.354 45 L HA 0.582 4.923 4.340 0.001 0.000 0.269 45 L C -2.070 174.809 176.870 0.014 0.000 1.005 45 L CA -2.456 52.392 54.840 0.013 0.000 0.819 45 L CB 1.680 43.748 42.059 0.016 0.000 1.311 45 L HN -0.071 nan 8.230 nan 0.000 0.423 46 P HA 0.127 nan 4.420 nan 0.000 0.271 46 P C -2.312 175.001 177.300 0.022 0.000 1.220 46 P CA -1.346 61.761 63.100 0.012 0.000 0.768 46 P CB 0.562 32.268 31.700 0.010 0.000 0.848 47 P HA -0.214 nan 4.420 nan 0.000 0.218 47 P C 1.624 178.959 177.300 0.057 0.000 1.146 47 P CA 1.497 64.614 63.100 0.029 0.000 0.820 47 P CB 0.025 31.724 31.700 -0.003 0.000 0.778 48 Q N -0.390 119.432 119.800 0.036 0.000 2.119 48 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 48 Q C 1.987 178.059 176.000 0.119 0.000 0.972 48 Q CA 1.150 56.993 55.803 0.066 0.000 0.847 48 Q CB -0.307 28.446 28.738 0.026 0.000 0.903 48 Q HN 0.022 nan 8.270 nan 0.000 0.433 49 V N -0.116 119.842 119.914 0.075 0.000 2.343 49 V HA -0.237 3.884 4.120 0.001 0.000 0.247 49 V C 2.225 178.362 176.094 0.072 0.000 1.051 49 V CA 1.490 63.828 62.300 0.063 0.000 1.036 49 V CB -0.357 31.489 31.823 0.039 0.000 0.654 49 V HN 0.255 nan 8.190 nan 0.000 0.451 50 V N -0.730 119.232 119.914 0.081 0.000 2.358 50 V HA -0.242 3.879 4.120 0.001 0.000 0.246 50 V C 2.154 178.311 176.094 0.104 0.000 1.047 50 V CA 2.254 64.598 62.300 0.073 0.000 1.035 50 V CB -0.767 31.095 31.823 0.065 0.000 0.658 50 V HN 0.555 nan 8.190 nan 0.000 0.452 51 F N 1.554 121.498 119.950 -0.011 0.000 2.134 51 F HA -0.187 4.341 4.527 0.001 0.000 0.299 51 F C 2.418 178.208 175.800 -0.018 0.000 1.097 51 F CA 2.153 60.145 58.000 -0.014 0.000 1.264 51 F CB -0.134 38.858 39.000 -0.013 0.000 1.001 51 F HN 0.197 nan 8.300 nan 0.000 0.479 52 E N 0.574 120.837 120.200 0.106 0.000 2.110 52 E HA -0.170 4.180 4.350 0.001 0.000 0.193 52 E C 2.128 178.675 176.600 -0.088 0.000 0.988 52 E CA 1.465 57.864 56.400 -0.000 0.000 0.804 52 E CB -0.504 29.233 29.700 0.062 0.000 0.745 52 E HN 0.406 nan 8.360 nan 0.000 0.458 53 A N 0.536 123.322 122.820 -0.057 0.000 1.873 53 A HA -0.111 4.210 4.320 0.001 0.000 0.215 53 A C 2.364 179.876 177.584 -0.120 0.000 1.186 53 A CA 1.465 53.464 52.037 -0.063 0.000 0.616 53 A CB -0.669 18.317 19.000 -0.023 0.000 0.823 53 A HN 0.351 nan 8.150 nan 0.000 0.442 54 I N -0.934 119.541 120.570 -0.158 0.000 2.179 54 I HA -0.225 3.946 4.170 0.001 0.000 0.242 54 I C 2.445 178.392 176.117 -0.283 0.000 1.088 54 I CA 1.174 62.352 61.300 -0.202 0.000 1.357 54 I CB -0.303 37.585 38.000 -0.187 0.000 1.051 54 I HN 0.332 nan 8.210 nan 0.000 0.409 55 L N 0.585 121.562 121.223 -0.411 0.000 2.046 55 L HA -0.193 4.148 4.340 0.001 0.000 0.208 55 L C 2.510 179.238 176.870 -0.237 0.000 1.077 55 L CA 2.054 56.651 54.840 -0.405 0.000 0.747 55 L CB -0.881 40.856 42.059 -0.537 0.000 0.896 55 L HN 0.161 nan 8.230 nan 0.000 0.432 56 T N -0.879 113.566 114.554 -0.181 0.000 2.759 56 T HA -0.252 4.098 4.350 0.001 0.000 0.269 56 T C 1.994 176.621 174.700 -0.122 0.000 1.042 56 T CA 1.722 63.750 62.100 -0.121 0.000 1.140 56 T CB -0.226 68.592 68.868 -0.083 0.000 0.864 56 T HN 0.238 nan 8.240 nan 0.000 0.455 57 R N 1.348 121.754 120.500 -0.156 0.000 2.093 57 R HA 0.036 4.377 4.340 0.001 0.000 0.224 57 R C 2.145 178.345 176.300 -0.167 0.000 1.101 57 R CA 1.387 57.382 56.100 -0.175 0.000 0.979 57 R CB -0.627 29.489 30.300 -0.307 0.000 0.877 57 R HN 0.185 nan 8.270 nan 0.000 0.441 58 E N 0.813 120.901 120.200 -0.187 0.000 2.160 58 E HA -0.129 4.222 4.350 0.001 0.000 0.195 58 E C 1.156 177.672 176.600 -0.141 0.000 0.991 58 E CA 1.445 57.742 56.400 -0.173 0.000 0.810 58 E CB 0.012 29.580 29.700 -0.220 0.000 0.742 58 E HN 0.336 nan 8.360 nan 0.000 0.466 59 K N -0.616 119.707 120.400 -0.128 0.000 2.555 59 K HA 0.023 4.343 4.320 0.001 0.000 0.193 59 K C 1.246 177.804 176.600 -0.070 0.000 1.032 59 K CA 0.576 56.805 56.287 -0.096 0.000 1.004 59 K CB 0.040 32.489 32.500 -0.085 0.000 0.804 59 K HN 0.275 nan 8.250 nan 0.000 0.496 60 M N -0.222 119.337 119.600 -0.068 0.000 2.428 60 M HA 0.126 4.607 4.480 0.001 0.000 0.239 60 M C 0.214 176.494 176.300 -0.032 0.000 1.121 60 M CA -0.127 55.147 55.300 -0.043 0.000 1.019 60 M CB 1.212 33.790 32.600 -0.036 0.000 1.485 60 M HN 0.113 nan 8.290 nan 0.000 0.484 61 G N 0.447 109.220 108.800 -0.044 0.000 2.312 61 G HA2 -0.056 3.905 3.960 0.001 0.000 0.322 61 G HA3 -0.056 3.905 3.960 0.001 0.000 0.322 61 G C -0.927 173.954 174.900 -0.032 0.000 1.645 61 G CA -0.925 44.158 45.100 -0.028 0.000 0.919 61 G HN 0.048 nan 8.290 nan 0.000 0.699 62 S N 0.261 115.943 115.700 -0.031 0.000 2.546 62 S HA 0.384 4.855 4.470 0.001 0.000 0.290 62 S C 1.795 176.444 174.600 0.082 0.000 1.290 62 S CA 0.990 59.178 58.200 -0.020 0.000 1.069 62 S CB 0.331 63.519 63.200 -0.021 0.000 0.846 62 S HN 1.863 nan 8.310 nan 0.000 0.495 63 T N 2.394 117.038 114.554 0.149 0.000 3.380 63 T HA 0.252 4.603 4.350 0.001 0.000 0.250 63 T C 0.767 175.622 174.700 0.257 0.000 1.082 63 T CA -0.046 62.174 62.100 0.200 0.000 0.968 63 T CB -0.448 68.538 68.868 0.196 0.000 1.027 63 T HN 0.681 nan 8.240 nan 0.000 0.575 64 G N 2.206 111.191 108.800 0.309 0.000 2.530 64 G HA2 0.466 4.426 3.960 0.001 0.000 0.313 64 G HA3 0.466 4.426 3.960 0.001 0.000 0.313 64 G C 0.757 175.735 174.900 0.129 0.000 0.971 64 G CA -0.893 44.349 45.100 0.237 0.000 1.237 64 G HN 0.769 nan 8.290 nan 0.000 0.446 65 I N 1.161 121.784 120.570 0.088 0.000 3.680 65 I HA 0.418 4.589 4.170 0.001 0.000 0.306 65 I C 0.846 176.990 176.117 0.044 0.000 1.260 65 I CA 0.293 61.632 61.300 0.064 0.000 1.201 65 I CB -0.624 37.410 38.000 0.058 0.000 1.009 65 I HN 0.601 nan 8.210 nan 0.000 0.467 66 G N 1.619 110.444 108.800 0.043 0.000 2.663 66 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 66 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 66 G C -0.084 174.827 174.900 0.018 0.000 1.246 66 G CA -0.377 44.741 45.100 0.031 0.000 0.795 66 G HN 0.391 nan 8.290 nan 0.000 0.627 67 N N -0.976 117.733 118.700 0.015 0.000 2.741 67 N HA -0.116 4.625 4.740 0.001 0.000 0.250 67 N C 1.743 177.254 175.510 0.002 0.000 1.115 67 N CA 3.067 56.122 53.050 0.009 0.000 0.724 67 N CB -1.241 37.251 38.487 0.008 0.000 1.090 67 N HN 2.684 nan 8.380 nan 0.000 0.558 68 G N -1.427 107.371 108.800 -0.004 0.000 2.143 68 G HA2 -0.295 3.666 3.960 0.001 0.000 0.248 68 G HA3 -0.295 3.666 3.960 0.001 0.000 0.248 68 G C -0.019 174.852 174.900 -0.047 0.000 0.991 68 G CA 0.510 45.595 45.100 -0.026 0.000 0.689 68 G HN 0.432 nan 8.290 nan 0.000 0.522 69 I N 0.421 120.971 120.570 -0.033 0.000 2.562 69 I HA 0.820 4.990 4.170 0.001 0.000 0.301 69 I C 0.438 176.515 176.117 -0.066 0.000 1.003 69 I CA -0.744 60.541 61.300 -0.025 0.000 1.127 69 I CB 1.627 39.638 38.000 0.018 0.000 1.304 69 I HN 0.531 nan 8.210 nan 0.000 0.446 70 A N 6.390 129.159 122.820 -0.086 0.000 2.455 70 A HA 0.784 5.105 4.320 0.001 0.000 0.300 70 A C -0.629 176.982 177.584 0.045 0.000 1.040 70 A CA -0.498 51.471 52.037 -0.113 0.000 0.697 70 A CB 1.474 20.139 19.000 -0.559 0.000 1.265 70 A HN 0.686 nan 8.150 nan 0.000 0.407 71 I N 0.051 120.706 120.570 0.142 0.000 2.833 71 I HA 0.419 4.590 4.170 0.001 0.000 0.286 71 I C -2.932 173.365 176.117 0.300 0.000 1.287 71 I CA -2.144 59.295 61.300 0.232 0.000 1.046 71 I CB 0.976 39.110 38.000 0.225 0.000 1.612 71 I HN 0.141 nan 8.210 nan 0.000 0.585 72 P HA 0.251 nan 4.420 nan 0.000 0.272 72 P C -0.843 176.570 177.300 0.188 0.000 1.223 72 P CA 0.533 63.723 63.100 0.151 0.000 0.784 72 P CB 0.479 32.253 31.700 0.123 0.000 0.923 73 H N -1.008 118.080 119.070 0.030 0.000 3.064 73 H HA 0.733 5.290 4.556 0.001 0.000 0.352 73 H C -1.145 174.181 175.328 -0.003 0.000 1.260 73 H CA -1.131 54.925 56.048 0.014 0.000 1.160 73 H CB 1.102 30.888 29.762 0.040 0.000 1.879 73 H HN 0.611 nan 8.280 nan 0.000 0.544 74 G N 0.703 109.540 108.800 0.062 0.000 2.659 74 G HA2 0.434 4.395 3.960 0.001 0.000 0.296 74 G HA3 0.434 4.395 3.960 0.001 0.000 0.296 74 G C -1.451 173.481 174.900 0.053 0.000 1.369 74 G CA -0.953 44.148 45.100 0.002 0.000 0.937 74 G HN 0.562 nan 8.290 nan 0.000 0.485 75 K N 0.936 121.360 120.400 0.040 0.000 2.159 75 K HA 0.628 4.949 4.320 0.001 0.000 0.266 75 K C -0.463 176.154 176.600 0.029 0.000 0.975 75 K CA -0.477 55.840 56.287 0.049 0.000 0.865 75 K CB 1.129 33.659 32.500 0.050 0.000 1.087 75 K HN 0.362 nan 8.250 nan 0.000 0.446 76 L N 1.958 123.199 121.223 0.030 0.000 2.298 76 L HA 0.369 4.710 4.340 0.001 0.000 0.268 76 L C 0.238 177.123 176.870 0.025 0.000 1.010 76 L CA -1.238 53.616 54.840 0.023 0.000 0.812 76 L CB 1.143 43.215 42.059 0.021 0.000 1.331 76 L HN 0.534 nan 8.230 nan 0.000 0.450 77 E N 0.881 121.093 120.200 0.021 0.000 2.481 77 E HA -0.078 4.272 4.350 0.001 0.000 0.263 77 E C 0.757 177.371 176.600 0.023 0.000 0.992 77 E CA 0.338 56.750 56.400 0.020 0.000 0.938 77 E CB 0.502 30.212 29.700 0.017 0.000 0.933 77 E HN 0.512 nan 8.360 nan 0.000 0.453 78 E N 1.563 121.777 120.200 0.023 0.000 2.147 78 E HA -0.260 4.091 4.350 0.001 0.000 0.199 78 E C 0.774 177.389 176.600 0.025 0.000 1.005 78 E CA 1.844 58.259 56.400 0.026 0.000 0.810 78 E CB -0.065 29.648 29.700 0.022 0.000 0.736 78 E HN 0.528 nan 8.360 nan 0.000 0.460 79 D N 0.014 120.426 120.400 0.021 0.000 2.371 79 D HA -0.043 4.598 4.640 0.001 0.000 0.234 79 D C 0.028 176.341 176.300 0.020 0.000 1.049 79 D CA 0.269 54.281 54.000 0.020 0.000 0.907 79 D CB -0.143 40.666 40.800 0.016 0.000 0.891 79 D HN -0.161 nan 8.370 nan 0.000 0.531 80 T N 0.469 115.036 114.554 0.022 0.000 2.930 80 T HA 0.134 4.485 4.350 0.001 0.000 0.306 80 T C 1.344 176.058 174.700 0.023 0.000 1.045 80 T CA -0.335 61.778 62.100 0.021 0.000 1.134 80 T CB 1.228 70.109 68.868 0.020 0.000 0.961 80 T HN 0.097 nan 8.240 nan 0.000 0.545 81 L N 1.307 122.542 121.223 0.020 0.000 2.341 81 L HA 0.258 4.598 4.340 0.001 0.000 0.214 81 L C 1.402 178.287 176.870 0.026 0.000 1.115 81 L CA 0.851 55.704 54.840 0.023 0.000 0.820 81 L CB 0.017 42.087 42.059 0.019 0.000 0.944 81 L HN 0.452 nan 8.230 nan 0.000 0.452 82 R N -1.038 119.472 120.500 0.017 0.000 2.764 82 R HA 0.644 4.984 4.340 0.001 0.000 0.270 82 R C -1.543 174.743 176.300 -0.022 0.000 1.014 82 R CA -0.531 55.574 56.100 0.009 0.000 0.904 82 R CB 1.933 32.236 30.300 0.006 0.000 1.236 82 R HN -0.077 nan 8.270 nan 0.000 0.466 83 A N 1.981 124.753 122.820 -0.080 0.000 2.276 83 A HA 0.580 4.900 4.320 0.001 0.000 0.316 83 A C -0.901 176.587 177.584 -0.160 0.000 1.229 83 A CA -0.462 51.464 52.037 -0.186 0.000 0.851 83 A CB 1.081 19.756 19.000 -0.541 0.000 1.165 83 A HN 0.307 nan 8.150 nan 0.000 0.513 84 V N 2.296 122.145 119.914 -0.108 0.000 2.495 84 V HA 0.706 4.826 4.120 0.001 0.000 0.298 84 V C 0.818 176.847 176.094 -0.108 0.000 1.031 84 V CA -0.138 62.114 62.300 -0.080 0.000 0.871 84 V CB 1.816 33.612 31.823 -0.046 0.000 0.988 84 V HN 1.113 nan 8.190 nan 0.000 0.432 85 G N 2.835 111.570 108.800 -0.107 0.000 2.417 85 G HA2 0.689 4.650 3.960 0.001 0.000 0.334 85 G HA3 0.689 4.650 3.960 0.001 0.000 0.334 85 G C -1.287 173.471 174.900 -0.237 0.000 1.150 85 G CA -0.533 44.418 45.100 -0.249 0.000 0.923 85 G HN 0.605 nan 8.290 nan 0.000 0.485 86 V N 1.063 120.731 119.914 -0.410 0.000 2.808 86 V HA 0.579 4.699 4.120 0.001 0.000 0.308 86 V C -1.516 174.479 176.094 -0.163 0.000 1.099 86 V CA -0.751 61.439 62.300 -0.182 0.000 0.920 86 V CB 1.843 33.595 31.823 -0.118 0.000 1.014 86 V HN 0.701 nan 8.190 nan 0.000 0.425 87 F N 5.738 125.625 119.950 -0.105 0.000 2.539 87 F HA 0.797 5.325 4.527 0.001 0.000 0.328 87 F C -0.502 175.319 175.800 0.036 0.000 1.148 87 F CA -0.906 57.109 58.000 0.026 0.000 0.940 87 F CB 1.810 40.938 39.000 0.212 0.000 1.194 87 F HN 0.408 nan 8.300 nan 0.000 0.438 88 V N 3.987 123.606 119.914 -0.492 0.000 2.604 88 V HA 0.597 4.717 4.120 0.001 0.000 0.305 88 V C -1.102 174.654 176.094 -0.565 0.000 1.043 88 V CA -0.687 61.364 62.300 -0.415 0.000 0.888 88 V CB 1.618 33.327 31.823 -0.191 0.000 0.995 88 V HN 0.823 nan 8.190 nan 0.000 0.429 89 Q N 3.791 123.350 119.800 -0.402 0.000 2.322 89 Q HA 0.586 4.927 4.340 0.001 0.000 0.265 89 Q C -1.527 174.381 176.000 -0.153 0.000 0.985 89 Q CA -0.661 54.966 55.803 -0.294 0.000 0.849 89 Q CB 1.920 30.535 28.738 -0.205 0.000 1.274 89 Q HN 0.921 nan 8.270 nan 0.000 0.449 90 L N 3.066 124.215 121.223 -0.123 0.000 2.357 90 L HA 0.218 4.559 4.340 0.001 0.000 0.273 90 L C 1.251 178.102 176.870 -0.031 0.000 1.080 90 L CA -0.306 54.492 54.840 -0.070 0.000 0.803 90 L CB 1.134 43.147 42.059 -0.076 0.000 1.174 90 L HN 0.780 nan 8.230 nan 0.000 0.443 91 E N 1.309 121.515 120.200 0.010 0.000 2.028 91 E HA -0.095 4.256 4.350 0.001 0.000 0.191 91 E C 0.255 176.876 176.600 0.035 0.000 0.988 91 E CA 1.171 57.593 56.400 0.037 0.000 0.799 91 E CB 0.288 30.042 29.700 0.089 0.000 0.755 91 E HN 0.716 nan 8.360 nan 0.000 0.447 92 T N 0.316 114.896 114.554 0.043 0.000 2.792 92 T HA 0.484 4.835 4.350 0.001 0.000 0.280 92 T C -2.653 172.044 174.700 -0.005 0.000 0.990 92 T CA -2.205 59.913 62.100 0.030 0.000 0.960 92 T CB 1.679 70.584 68.868 0.062 0.000 0.939 92 T HN -0.074 nan 8.240 nan 0.000 0.439 93 P HA 0.286 nan 4.420 nan 0.000 0.268 93 P C -0.136 177.164 177.300 -0.000 0.000 1.204 93 P CA -0.456 62.636 63.100 -0.013 0.000 0.768 93 P CB 0.584 32.280 31.700 -0.007 0.000 0.842 94 I N -0.808 119.767 120.570 0.010 0.000 2.863 94 I HA 0.758 4.929 4.170 0.001 0.000 0.311 94 I C -0.173 176.002 176.117 0.097 0.000 1.026 94 I CA -1.742 59.585 61.300 0.045 0.000 1.077 94 I CB 1.985 40.020 38.000 0.059 0.000 1.262 94 I HN 0.213 nan 8.210 nan 0.000 0.461 95 A N 2.761 125.639 122.820 0.097 0.000 2.440 95 A HA 0.434 4.755 4.320 0.001 0.000 0.251 95 A C -0.426 177.277 177.584 0.199 0.000 1.089 95 A CA 0.067 52.170 52.037 0.111 0.000 0.779 95 A CB -0.188 18.846 19.000 0.057 0.000 1.022 95 A HN 0.785 nan 8.150 nan 0.000 0.492 96 F N 0.118 120.066 119.950 -0.004 0.000 2.838 96 F HA 0.224 4.752 4.527 0.001 0.000 0.329 96 F C -0.073 175.725 175.800 -0.004 0.000 1.116 96 F CA 0.014 58.011 58.000 -0.004 0.000 1.155 96 F CB 0.474 39.474 39.000 -0.001 0.000 1.106 96 F HN 0.697 nan 8.300 nan 0.000 0.538 97 D N 0.573 121.006 120.400 0.054 0.000 2.870 97 D HA -0.185 4.456 4.640 0.001 0.000 0.228 97 D C 0.490 176.832 176.300 0.070 0.000 1.147 97 D CA 0.868 54.875 54.000 0.011 0.000 0.757 97 D CB -1.294 39.461 40.800 -0.075 0.000 1.091 97 D HN 0.355 nan 8.370 nan 0.000 0.429 98 A N 0.093 122.997 122.820 0.139 0.000 2.547 98 A HA 0.170 4.491 4.320 0.001 0.000 0.233 98 A C 1.745 179.377 177.584 0.080 0.000 1.067 98 A CA 0.397 52.518 52.037 0.140 0.000 0.763 98 A CB 0.167 19.240 19.000 0.122 0.000 1.007 98 A HN 0.420 nan 8.150 nan 0.000 0.506 99 I N -0.134 120.479 120.570 0.072 0.000 2.530 99 I HA -0.186 3.985 4.170 0.001 0.000 0.257 99 I C 1.142 177.282 176.117 0.038 0.000 1.179 99 I CA 2.128 63.457 61.300 0.048 0.000 1.440 99 I CB -0.058 37.969 38.000 0.046 0.000 1.087 99 I HN 0.843 nan 8.210 nan 0.000 0.440 100 D N -1.097 119.328 120.400 0.041 0.000 2.402 100 D HA -0.022 4.618 4.640 0.001 0.000 0.216 100 D C 0.686 177.005 176.300 0.032 0.000 1.128 100 D CA -0.082 53.937 54.000 0.032 0.000 0.833 100 D CB -0.254 40.562 40.800 0.027 0.000 0.971 100 D HN 0.263 nan 8.370 nan 0.000 0.503 101 N N -0.210 118.513 118.700 0.039 0.000 2.961 101 N HA -0.201 4.540 4.740 0.001 0.000 0.223 101 N C -0.267 175.267 175.510 0.041 0.000 0.866 101 N CA 0.892 53.965 53.050 0.038 0.000 1.030 101 N CB -1.092 37.411 38.487 0.026 0.000 1.037 101 N HN 0.493 nan 8.380 nan 0.000 0.608 102 Q N 1.824 121.647 119.800 0.039 0.000 2.364 102 Q HA 0.227 4.568 4.340 0.001 0.000 0.267 102 Q C -1.974 174.053 176.000 0.045 0.000 0.999 102 Q CA -0.974 54.849 55.803 0.034 0.000 0.886 102 Q CB 0.577 29.330 28.738 0.025 0.000 1.243 102 Q HN 0.226 nan 8.270 nan 0.000 0.415 103 P HA 0.046 nan 4.420 nan 0.000 0.272 103 P C -0.797 176.509 177.300 0.010 0.000 1.230 103 P CA -0.158 62.968 63.100 0.044 0.000 0.788 103 P CB 0.738 32.457 31.700 0.032 0.000 0.949 104 V N 2.509 122.414 119.914 -0.014 0.000 2.394 104 V HA 0.104 4.225 4.120 0.001 0.000 0.282 104 V C 1.003 177.021 176.094 -0.127 0.000 1.031 104 V CA 0.267 62.491 62.300 -0.126 0.000 0.881 104 V CB 1.041 32.644 31.823 -0.366 0.000 0.982 104 V HN 0.567 nan 8.190 nan 0.000 0.451 105 D N 3.020 123.354 120.400 -0.109 0.000 2.468 105 D HA 0.229 4.870 4.640 0.001 0.000 0.243 105 D C 0.396 176.619 176.300 -0.127 0.000 0.994 105 D CA 0.922 54.868 54.000 -0.090 0.000 0.932 105 D CB 0.379 41.149 40.800 -0.049 0.000 1.078 105 D HN 0.390 nan 8.370 nan 0.000 0.473 106 L N 1.296 122.454 121.223 -0.107 0.000 2.317 106 L HA 0.483 4.824 4.340 0.001 0.000 0.281 106 L C -1.007 175.810 176.870 -0.089 0.000 1.024 106 L CA -0.736 54.039 54.840 -0.109 0.000 0.810 106 L CB 1.859 43.957 42.059 0.065 0.000 1.240 106 L HN -0.147 nan 8.230 nan 0.000 0.427 107 L N 3.501 124.649 121.223 -0.127 0.000 2.436 107 L HA 0.490 4.831 4.340 0.001 0.000 0.268 107 L C -0.987 176.012 176.870 0.216 0.000 0.974 107 L CA -0.035 54.795 54.840 -0.018 0.000 0.826 107 L CB 1.972 43.949 42.059 -0.137 0.000 1.291 107 L HN 0.295 nan 8.230 nan 0.000 0.406 108 F N 2.841 122.909 119.950 0.197 0.000 2.460 108 F HA 0.851 5.379 4.527 0.001 0.000 0.341 108 F C -0.166 175.720 175.800 0.143 0.000 1.130 108 F CA -0.532 57.630 58.000 0.269 0.000 0.962 108 F CB 1.207 40.327 39.000 0.200 0.000 1.171 108 F HN 0.560 nan 8.300 nan 0.000 0.436 109 A N 5.765 128.369 122.820 -0.360 0.000 2.340 109 A HA 0.839 5.160 4.320 0.001 0.000 0.331 109 A C -2.138 175.239 177.584 -0.346 0.000 1.140 109 A CA -0.704 51.220 52.037 -0.189 0.000 0.801 109 A CB 1.540 20.484 19.000 -0.094 0.000 1.234 109 A HN 0.778 nan 8.150 nan 0.000 0.469 110 L N 2.185 123.359 121.223 -0.080 0.000 2.439 110 L HA 0.541 4.882 4.340 0.001 0.000 0.270 110 L C -1.627 175.253 176.870 0.017 0.000 0.972 110 L CA -0.347 54.460 54.840 -0.055 0.000 0.836 110 L CB 1.771 43.867 42.059 0.061 0.000 1.255 110 L HN 0.535 nan 8.230 nan 0.000 0.404 111 L N 6.175 127.382 121.223 -0.026 0.000 2.287 111 L HA 0.640 4.981 4.340 0.001 0.000 0.287 111 L C -0.551 176.311 176.870 -0.013 0.000 1.022 111 L CA -0.507 54.333 54.840 -0.001 0.000 0.814 111 L CB 1.600 43.652 42.059 -0.012 0.000 1.217 111 L HN 0.333 nan 8.230 nan 0.000 0.420 112 V N 5.020 124.949 119.914 0.025 0.000 2.604 112 V HA 0.464 4.585 4.120 0.001 0.000 0.305 112 V C -2.240 173.884 176.094 0.050 0.000 1.043 112 V CA -1.966 60.353 62.300 0.032 0.000 0.888 112 V CB 2.306 34.180 31.823 0.086 0.000 0.995 112 V HN 0.585 nan 8.190 nan 0.000 0.429 113 P HA 0.152 nan 4.420 nan 0.000 0.268 113 P C 0.688 178.024 177.300 0.060 0.000 1.205 113 P CA 0.132 63.262 63.100 0.051 0.000 0.771 113 P CB 0.906 32.639 31.700 0.055 0.000 0.858 114 A N 4.217 127.065 122.820 0.047 0.000 1.927 114 A HA -0.253 4.067 4.320 0.001 0.000 0.220 114 A C 1.681 179.293 177.584 0.046 0.000 1.185 114 A CA 2.312 54.376 52.037 0.045 0.000 0.639 114 A CB -1.337 17.684 19.000 0.034 0.000 0.820 114 A HN 0.680 nan 8.150 nan 0.000 0.451 115 D N -0.933 119.493 120.400 0.043 0.000 2.378 115 D HA -0.113 4.528 4.640 0.001 0.000 0.227 115 D C 1.122 177.450 176.300 0.047 0.000 1.012 115 D CA 0.858 54.881 54.000 0.039 0.000 0.905 115 D CB -0.351 40.468 40.800 0.033 0.000 0.895 115 D HN 0.649 nan 8.370 nan 0.000 0.532 116 Q N -0.358 119.485 119.800 0.071 0.000 2.157 116 Q HA 0.146 4.487 4.340 0.001 0.000 0.229 116 Q C 0.877 176.941 176.000 0.107 0.000 0.827 116 Q CA -0.174 55.685 55.803 0.093 0.000 1.055 116 Q CB 0.883 29.726 28.738 0.174 0.000 1.157 116 Q HN 0.116 nan 8.270 nan 0.000 0.482 117 T N 0.957 115.559 114.554 0.080 0.000 2.595 117 T HA -0.160 4.191 4.350 0.001 0.000 0.264 117 T C 1.676 176.414 174.700 0.062 0.000 1.058 117 T CA 1.029 63.177 62.100 0.080 0.000 1.166 117 T CB 0.063 68.968 68.868 0.062 0.000 0.863 117 T HN 0.153 nan 8.240 nan 0.000 0.415 118 K N 1.124 121.543 120.400 0.033 0.000 2.074 118 K HA -0.093 4.228 4.320 0.001 0.000 0.209 118 K C 2.454 179.051 176.600 -0.006 0.000 1.048 118 K CA 1.524 57.818 56.287 0.012 0.000 0.926 118 K CB -1.280 31.217 32.500 -0.005 0.000 0.713 118 K HN 0.429 nan 8.250 nan 0.000 0.444 119 T N 0.568 115.097 114.554 -0.042 0.000 2.737 119 T HA -0.087 4.264 4.350 0.001 0.000 0.265 119 T C 1.711 176.309 174.700 -0.171 0.000 1.038 119 T CA 1.114 63.130 62.100 -0.141 0.000 1.144 119 T CB -0.176 68.539 68.868 -0.256 0.000 0.866 119 T HN 0.279 nan 8.240 nan 0.000 0.434 120 H N 0.329 119.438 119.070 0.065 0.000 2.525 120 H HA 0.305 4.862 4.556 0.001 0.000 0.275 120 H C 2.080 177.433 175.328 0.042 0.000 0.984 120 H CA 0.386 56.471 56.048 0.062 0.000 1.264 120 H CB -0.080 29.713 29.762 0.053 0.000 1.432 120 H HN 0.272 nan 8.280 nan 0.000 0.549 121 L N 0.417 121.718 121.223 0.130 0.000 2.465 121 L HA -0.131 4.210 4.340 0.001 0.000 0.224 121 L C 2.429 179.323 176.870 0.041 0.000 1.145 121 L CA 0.653 55.516 54.840 0.037 0.000 0.834 121 L CB -0.283 41.771 42.059 -0.008 0.000 0.944 121 L HN 0.272 nan 8.230 nan 0.000 0.451 122 H N -0.136 118.929 119.070 -0.008 0.000 2.395 122 H HA -0.113 4.444 4.556 0.001 0.000 0.299 122 H C 2.046 177.364 175.328 -0.016 0.000 1.070 122 H CA 1.897 57.930 56.048 -0.024 0.000 1.356 122 H CB -0.004 29.735 29.762 -0.038 0.000 1.401 122 H HN 0.050 nan 8.280 nan 0.000 0.524 123 T N 0.993 115.474 114.554 -0.121 0.000 2.833 123 T HA -0.106 4.245 4.350 0.001 0.000 0.269 123 T C 1.937 176.546 174.700 -0.152 0.000 1.054 123 T CA 1.076 63.088 62.100 -0.146 0.000 1.135 123 T CB -0.308 68.627 68.868 0.112 0.000 0.869 123 T HN 0.157 nan 8.240 nan 0.000 0.466 124 L N 1.932 123.112 121.223 -0.071 0.000 2.056 124 L HA -0.052 4.289 4.340 0.001 0.000 0.207 124 L C 2.692 179.484 176.870 -0.130 0.000 1.078 124 L CA 1.880 56.685 54.840 -0.058 0.000 0.749 124 L CB -0.933 41.090 42.059 -0.060 0.000 0.901 124 L HN 0.358 nan 8.230 nan 0.000 0.433 125 S N -1.390 114.223 115.700 -0.145 0.000 2.402 125 S HA -0.137 4.333 4.470 0.001 0.000 0.229 125 S C 2.042 176.534 174.600 -0.180 0.000 1.021 125 S CA 1.064 59.186 58.200 -0.130 0.000 0.974 125 S CB -0.754 62.397 63.200 -0.082 0.000 0.800 125 S HN 0.451 nan 8.310 nan 0.000 0.484 126 L N 1.085 122.143 121.223 -0.275 0.000 2.046 126 L HA -0.039 4.301 4.340 0.001 0.000 0.208 126 L C 2.713 179.425 176.870 -0.264 0.000 1.077 126 L CA 1.145 55.823 54.840 -0.270 0.000 0.747 126 L CB -0.842 41.016 42.059 -0.335 0.000 0.896 126 L HN 0.266 nan 8.230 nan 0.000 0.432 127 V N 0.129 119.841 119.914 -0.337 0.000 2.427 127 V HA -0.212 3.909 4.120 0.001 0.000 0.248 127 V C 2.785 178.688 176.094 -0.318 0.000 1.051 127 V CA 1.583 63.608 62.300 -0.458 0.000 1.048 127 V CB -0.870 30.437 31.823 -0.861 0.000 0.666 127 V HN 0.442 nan 8.190 nan 0.000 0.456 128 A N 0.114 122.808 122.820 -0.211 0.000 1.877 128 A HA -0.232 4.089 4.320 0.001 0.000 0.216 128 A C 2.296 179.817 177.584 -0.105 0.000 1.186 128 A CA 1.916 53.884 52.037 -0.115 0.000 0.620 128 A CB -0.427 18.535 19.000 -0.063 0.000 0.822 128 A HN 0.532 nan 8.150 nan 0.000 0.443 129 K N -0.886 119.445 120.400 -0.114 0.000 2.211 129 K HA -0.128 4.193 4.320 0.001 0.000 0.203 129 K C 2.277 178.816 176.600 -0.102 0.000 1.050 129 K CA 1.320 57.552 56.287 -0.092 0.000 0.945 129 K CB -0.117 32.333 32.500 -0.084 0.000 0.732 129 K HN 0.543 nan 8.250 nan 0.000 0.451 130 R N 1.283 121.697 120.500 -0.145 0.000 2.093 130 R HA -0.011 4.330 4.340 0.001 0.000 0.224 130 R C 2.065 178.289 176.300 -0.126 0.000 1.101 130 R CA 0.725 56.737 56.100 -0.147 0.000 0.979 130 R CB -0.098 30.079 30.300 -0.205 0.000 0.877 130 R HN 0.082 nan 8.270 nan 0.000 0.441 131 L N 0.528 121.672 121.223 -0.133 0.000 2.201 131 L HA -0.005 4.336 4.340 0.001 0.000 0.212 131 L C 2.335 179.180 176.870 -0.041 0.000 1.105 131 L CA 0.952 55.744 54.840 -0.080 0.000 0.775 131 L CB -0.358 41.666 42.059 -0.059 0.000 0.913 131 L HN 0.322 nan 8.230 nan 0.000 0.440 132 A N -1.026 121.767 122.820 -0.045 0.000 2.239 132 A HA -0.126 4.195 4.320 0.001 0.000 0.209 132 A C 0.606 178.174 177.584 -0.026 0.000 1.171 132 A CA 0.304 52.324 52.037 -0.028 0.000 0.768 132 A CB -0.563 18.421 19.000 -0.027 0.000 0.790 132 A HN 0.297 nan 8.150 nan 0.000 0.478 133 D N 0.015 120.394 120.400 -0.035 0.000 2.339 133 D HA 0.250 4.891 4.640 0.001 0.000 0.241 133 D C 0.974 177.262 176.300 -0.020 0.000 1.183 133 D CA -0.057 53.924 54.000 -0.030 0.000 0.859 133 D CB 0.724 41.499 40.800 -0.041 0.000 1.067 133 D HN 0.200 nan 8.370 nan 0.000 0.484 134 K N 1.378 121.770 120.400 -0.013 0.000 2.127 134 K HA -0.202 4.119 4.320 0.001 0.000 0.208 134 K C 1.877 178.473 176.600 -0.005 0.000 1.047 134 K CA 2.089 58.372 56.287 -0.007 0.000 0.927 134 K CB -0.200 32.297 32.500 -0.005 0.000 0.716 134 K HN 0.589 nan 8.250 nan 0.000 0.450 135 T N 0.607 115.155 114.554 -0.009 0.000 2.708 135 T HA -0.101 4.250 4.350 0.001 0.000 0.266 135 T C 1.889 176.585 174.700 -0.007 0.000 1.037 135 T CA 0.931 63.027 62.100 -0.008 0.000 1.146 135 T CB -0.293 68.568 68.868 -0.011 0.000 0.865 135 T HN -0.026 nan 8.240 nan 0.000 0.435 136 I N 1.399 121.960 120.570 -0.015 0.000 2.163 136 I HA -0.171 3.999 4.170 0.001 0.000 0.243 136 I C 2.938 179.057 176.117 0.004 0.000 1.085 136 I CA 0.768 62.057 61.300 -0.017 0.000 1.347 136 I CB -1.428 36.547 38.000 -0.042 0.000 1.044 136 I HN 0.404 nan 8.210 nan 0.000 0.408 137 C N 0.653 119.958 119.300 0.007 0.000 2.432 137 C HA -0.157 4.304 4.460 0.001 0.000 0.277 137 C C 2.957 177.963 174.990 0.027 0.000 1.249 137 C CA 0.651 59.685 59.018 0.026 0.000 1.725 137 C CB -1.033 26.718 27.740 0.019 0.000 2.028 137 C HN 0.445 nan 8.230 nan 0.000 0.477 138 R N 0.343 120.852 120.500 0.016 0.000 2.103 138 R HA -0.146 4.194 4.340 0.001 0.000 0.242 138 R C 2.390 178.702 176.300 0.020 0.000 1.142 138 R CA 1.466 57.576 56.100 0.015 0.000 0.960 138 R CB -0.353 29.953 30.300 0.009 0.000 0.858 138 R HN 0.620 nan 8.270 nan 0.000 0.439 139 R N 0.524 121.036 120.500 0.020 0.000 2.066 139 R HA -0.068 4.272 4.340 0.001 0.000 0.232 139 R C 2.437 178.763 176.300 0.042 0.000 1.131 139 R CA 1.186 57.301 56.100 0.025 0.000 0.955 139 R CB -0.459 29.851 30.300 0.017 0.000 0.851 139 R HN 0.180 nan 8.270 nan 0.000 0.432 140 L N 0.385 121.643 121.223 0.058 0.000 2.042 140 L HA -0.183 4.158 4.340 0.001 0.000 0.210 140 L C 2.522 179.437 176.870 0.074 0.000 1.076 140 L CA 1.472 56.372 54.840 0.101 0.000 0.749 140 L CB -0.324 41.835 42.059 0.166 0.000 0.893 140 L HN 0.152 nan 8.230 nan 0.000 0.432 141 R N -0.389 120.141 120.500 0.049 0.000 2.189 141 R HA -0.026 4.315 4.340 0.001 0.000 0.218 141 R C 2.077 178.391 176.300 0.023 0.000 1.074 141 R CA 0.952 57.069 56.100 0.028 0.000 0.991 141 R CB -0.220 30.091 30.300 0.019 0.000 0.883 141 R HN 0.315 nan 8.270 nan 0.000 0.457 142 A N 1.035 123.872 122.820 0.027 0.000 2.218 142 A HA 0.313 4.634 4.320 0.001 0.000 0.209 142 A C 0.907 178.508 177.584 0.028 0.000 1.168 142 A CA 0.054 52.105 52.037 0.023 0.000 0.804 142 A CB 0.118 19.130 19.000 0.021 0.000 0.834 142 A HN 0.269 nan 8.150 nan 0.000 0.482 143 A N -0.090 122.753 122.820 0.038 0.000 2.565 143 A HA 0.187 4.508 4.320 0.001 0.000 0.237 143 A C 0.831 178.436 177.584 0.035 0.000 1.053 143 A CA 0.657 52.722 52.037 0.046 0.000 0.755 143 A CB 0.055 19.096 19.000 0.069 0.000 0.980 143 A HN 0.558 nan 8.150 nan 0.000 0.506 144 Q N 0.677 120.498 119.800 0.035 0.000 2.217 144 Q HA 0.183 4.524 4.340 0.001 0.000 0.217 144 Q C -0.099 175.919 176.000 0.029 0.000 0.844 144 Q CA 0.731 56.550 55.803 0.027 0.000 0.957 144 Q CB 0.232 28.984 28.738 0.023 0.000 1.127 144 Q HN 0.994 nan 8.270 nan 0.000 0.503 145 S N -1.655 114.069 115.700 0.041 0.000 2.565 145 S HA 0.251 4.721 4.470 0.001 0.000 0.269 145 S C -0.380 174.258 174.600 0.064 0.000 1.153 145 S CA -0.752 57.473 58.200 0.043 0.000 0.835 145 S CB 1.080 64.302 63.200 0.038 0.000 1.122 145 S HN -0.012 nan 8.310 nan 0.000 0.462 146 D N 1.116 121.552 120.400 0.060 0.000 2.123 146 D HA -0.090 4.551 4.640 0.001 0.000 0.196 146 D C 1.620 177.996 176.300 0.127 0.000 0.992 146 D CA 1.876 55.928 54.000 0.087 0.000 0.833 146 D CB -0.131 40.704 40.800 0.058 0.000 0.954 146 D HN 0.754 nan 8.370 nan 0.000 0.455 147 E N 0.975 121.228 120.200 0.089 0.000 2.072 147 E HA -0.169 4.182 4.350 0.001 0.000 0.191 147 E C 1.887 178.578 176.600 0.152 0.000 0.985 147 E CA 1.196 57.658 56.400 0.104 0.000 0.801 147 E CB -0.112 29.617 29.700 0.049 0.000 0.750 147 E HN 0.347 nan 8.360 nan 0.000 0.452 148 E N -0.507 119.759 120.200 0.110 0.000 2.051 148 E HA -0.203 4.148 4.350 0.001 0.000 0.192 148 E C 2.063 178.739 176.600 0.126 0.000 0.991 148 E CA 1.193 57.653 56.400 0.100 0.000 0.799 148 E CB -0.201 29.541 29.700 0.070 0.000 0.748 148 E HN 0.305 nan 8.360 nan 0.000 0.449 149 L N 0.310 121.623 121.223 0.150 0.000 2.046 149 L HA -0.185 4.156 4.340 0.001 0.000 0.208 149 L C 2.264 179.266 176.870 0.220 0.000 1.077 149 L CA 1.866 56.821 54.840 0.193 0.000 0.747 149 L CB -0.773 41.411 42.059 0.209 0.000 0.896 149 L HN 0.289 nan 8.230 nan 0.000 0.432 150 Y N 0.132 120.505 120.300 0.123 0.000 2.097 150 Y HA -0.344 4.206 4.550 0.001 0.000 0.282 150 Y C 2.606 178.537 175.900 0.052 0.000 1.152 150 Y CA 2.282 60.442 58.100 0.101 0.000 1.136 150 Y CB -0.322 38.185 38.460 0.079 0.000 0.975 150 Y HN 0.323 nan 8.280 nan 0.000 0.498 151 Q N -0.079 119.830 119.800 0.181 0.000 2.135 151 Q HA -0.203 4.138 4.340 0.001 0.000 0.204 151 Q C 2.311 178.287 176.000 -0.040 0.000 0.981 151 Q CA 2.124 57.968 55.803 0.069 0.000 0.856 151 Q CB -0.206 28.606 28.738 0.124 0.000 0.902 151 Q HN 0.605 nan 8.270 nan 0.000 0.425 152 I N 0.099 120.658 120.570 -0.017 0.000 2.233 152 I HA -0.241 3.930 4.170 0.001 0.000 0.243 152 I C 2.361 178.409 176.117 -0.115 0.000 1.093 152 I CA 0.812 62.089 61.300 -0.038 0.000 1.380 152 I CB -0.179 37.828 38.000 0.012 0.000 1.067 152 I HN 0.233 nan 8.210 nan 0.000 0.413 153 I N 0.985 121.452 120.570 -0.171 0.000 2.252 153 I HA -0.284 3.887 4.170 0.001 0.000 0.245 153 I C 2.495 178.409 176.117 -0.339 0.000 1.102 153 I CA 1.921 63.029 61.300 -0.321 0.000 1.385 153 I CB -0.035 37.641 38.000 -0.540 0.000 1.064 153 I HN 0.349 nan 8.210 nan 0.000 0.414 154 T N -3.055 111.272 114.554 -0.379 0.000 3.118 154 T HA -0.045 4.306 4.350 0.001 0.000 0.260 154 T C 0.921 175.498 174.700 -0.205 0.000 1.139 154 T CA 0.768 62.662 62.100 -0.344 0.000 1.085 154 T CB -0.342 68.234 68.868 -0.487 0.000 0.934 154 T HN 0.524 nan 8.240 nan 0.000 0.518 155 D N 1.083 121.383 120.400 -0.165 0.000 2.907 155 D HA -0.146 4.495 4.640 0.001 0.000 0.226 155 D C -0.145 176.117 176.300 -0.064 0.000 1.141 155 D CA 1.239 55.178 54.000 -0.102 0.000 0.779 155 D CB -1.549 39.190 40.800 -0.101 0.000 1.095 155 D HN 0.724 nan 8.370 nan 0.000 0.430 156 T N -1.035 113.487 114.554 -0.053 0.000 3.254 156 T HA 0.519 4.870 4.350 0.001 0.000 0.385 156 T C -0.129 174.583 174.700 0.020 0.000 1.528 156 T CA -0.221 61.875 62.100 -0.007 0.000 1.212 156 T CB 0.889 69.771 68.868 0.024 0.000 1.145 156 T HN 0.399 nan 8.240 nan 0.000 0.631 157 E N 0.000 120.206 120.200 0.010 0.000 2.725 157 E HA 0.000 4.351 4.350 0.001 0.000 0.291 157 E CA 0.000 56.411 56.400 0.018 0.000 0.976 157 E CB 0.000 29.712 29.700 0.021 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440