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 2vli_1_A DATA FIRST_RESID 5 DATA SEQUENCE SPIIWINGPF XXXXTHTAHT LHERLPGSFV FEPEEXGQAL RKLTPGFSGD DATA SEQUENCE PQEHPXWIPL XLDALQYASR EAAGPLIVPV SISDTARHRR LXSGLKDRGL DATA SEQUENCE SVHHFTLIAP LNVVLERLRR DXXXXVNVGT VEDRLNELRG EQFQTHIDTA DATA SEQUENCE GLGTQQVAEQ IAAQVGLTLA PP 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.642 174.600 0.070 0.000 1.055 5 S CA 0.000 58.225 58.200 0.042 0.000 1.107 5 S CB 0.000 63.226 63.200 0.043 0.000 0.593 6 P HA 0.447 nan 4.420 nan 0.000 0.268 6 P C -0.971 176.435 177.300 0.177 0.000 1.205 6 P CA -0.189 63.014 63.100 0.171 0.000 0.771 6 P CB 0.159 31.972 31.700 0.188 0.000 0.858 7 I N 3.418 124.112 120.570 0.206 0.000 2.330 7 I HA 0.316 4.487 4.170 0.002 0.000 0.289 7 I C 0.073 176.377 176.117 0.313 0.000 1.001 7 I CA -0.523 60.900 61.300 0.205 0.000 1.193 7 I CB 0.786 38.863 38.000 0.129 0.000 1.345 7 I HN 0.139 nan 8.210 nan 0.000 0.461 8 I N 6.438 127.196 120.570 0.315 0.000 2.328 8 I HA 0.212 4.384 4.170 0.002 0.000 0.287 8 I C -0.714 175.661 176.117 0.429 0.000 1.012 8 I CA -0.338 61.197 61.300 0.392 0.000 1.195 8 I CB 0.998 39.181 38.000 0.306 0.000 1.350 8 I HN 0.597 nan 8.210 nan 0.000 0.464 9 W N 9.290 130.753 121.300 0.271 0.000 2.361 9 W HA 0.590 5.252 4.660 0.003 0.000 0.314 9 W C -1.797 174.910 176.519 0.313 0.000 1.041 9 W CA -0.866 56.618 57.345 0.231 0.000 1.241 9 W CB 1.252 30.815 29.460 0.171 0.000 1.279 9 W HN 0.325 nan 8.180 nan 0.000 0.436 10 I N 6.468 127.165 120.570 0.212 0.000 2.411 10 I HA 0.105 4.277 4.170 0.002 0.000 0.284 10 I C -0.065 176.124 176.117 0.120 0.000 1.012 10 I CA -0.545 60.914 61.300 0.265 0.000 1.119 10 I CB 1.313 39.437 38.000 0.206 0.000 1.261 10 I HN 0.304 nan 8.210 nan 0.000 0.448 11 N N 4.394 123.230 118.700 0.227 0.000 2.473 11 N HA 0.780 5.522 4.740 0.002 0.000 0.291 11 N C -0.519 175.051 175.510 0.100 0.000 1.083 11 N CA -0.161 52.981 53.050 0.155 0.000 0.951 11 N CB 1.860 40.507 38.487 0.267 0.000 1.164 11 N HN 0.743 nan 8.380 nan 0.000 0.480 12 G N 1.148 109.965 108.800 0.028 0.000 2.692 12 G HA2 0.388 4.349 3.960 0.002 0.000 0.291 12 G HA3 0.388 4.349 3.960 0.002 0.000 0.291 12 G C -2.443 172.362 174.900 -0.159 0.000 1.423 12 G CA -0.967 44.117 45.100 -0.026 0.000 0.843 12 G HN 0.476 nan 8.290 nan 0.000 0.486 13 P HA 0.206 nan 4.420 nan 0.000 0.255 13 P C -0.004 177.064 177.300 -0.386 0.000 1.248 13 P CA -0.098 62.752 63.100 -0.416 0.000 0.807 13 P CB 0.177 31.554 31.700 -0.538 0.000 1.150 20 H N 0.545 119.579 119.070 -0.059 0.000 2.448 20 H HA 0.187 4.744 4.556 0.002 0.000 0.292 20 H C 2.153 177.507 175.328 0.044 0.000 1.035 20 H CA 1.505 57.548 56.048 -0.008 0.000 1.349 20 H CB 0.193 29.913 29.762 -0.071 0.000 1.425 20 H HN 0.288 nan 8.280 nan 0.000 0.539 21 T N 0.716 115.343 114.554 0.122 0.000 2.652 21 T HA -0.218 4.133 4.350 0.002 0.000 0.267 21 T C 2.423 177.178 174.700 0.091 0.000 1.039 21 T CA 1.176 63.328 62.100 0.088 0.000 1.153 21 T CB -0.494 68.417 68.868 0.070 0.000 0.863 21 T HN 0.474 nan 8.240 nan 0.000 0.428 22 A N 1.315 124.193 122.820 0.096 0.000 1.892 22 A HA -0.267 4.054 4.320 0.002 0.000 0.218 22 A C 2.038 179.705 177.584 0.139 0.000 1.188 22 A CA 2.623 54.718 52.037 0.097 0.000 0.631 22 A CB -1.173 17.866 19.000 0.064 0.000 0.822 22 A HN 0.707 nan 8.150 nan 0.000 0.447 23 H N -0.121 118.990 119.070 0.069 0.000 2.319 23 H HA -0.103 4.455 4.556 0.003 0.000 0.299 23 H C 2.141 177.530 175.328 0.102 0.000 1.092 23 H CA 2.551 58.659 56.048 0.100 0.000 1.302 23 H CB -0.605 29.210 29.762 0.088 0.000 1.373 23 H HN 0.400 nan 8.280 nan 0.000 0.497 24 T N 0.877 115.417 114.554 -0.023 0.000 2.720 24 T HA -0.150 4.201 4.350 0.002 0.000 0.268 24 T C 2.304 176.956 174.700 -0.079 0.000 1.037 24 T CA 1.514 63.553 62.100 -0.102 0.000 1.144 24 T CB -0.393 68.466 68.868 -0.015 0.000 0.864 24 T HN 0.226 nan 8.240 nan 0.000 0.444 25 L N -0.097 121.123 121.223 -0.006 0.000 2.056 25 L HA -0.101 4.240 4.340 0.002 0.000 0.207 25 L C 2.623 179.509 176.870 0.026 0.000 1.078 25 L CA 1.392 56.239 54.840 0.012 0.000 0.749 25 L CB -0.480 41.608 42.059 0.049 0.000 0.901 25 L HN 0.311 nan 8.230 nan 0.000 0.433 26 H N 0.658 119.696 119.070 -0.054 0.000 2.319 26 H HA -0.208 4.350 4.556 0.003 0.000 0.299 26 H C 2.022 177.300 175.328 -0.084 0.000 1.092 26 H CA 2.039 58.058 56.048 -0.049 0.000 1.302 26 H CB 0.022 29.759 29.762 -0.043 0.000 1.373 26 H HN 0.322 nan 8.280 nan 0.000 0.497 27 E N -0.258 119.747 120.200 -0.324 0.000 2.265 27 E HA -0.115 4.237 4.350 0.002 0.000 0.196 27 E C 1.570 178.033 176.600 -0.228 0.000 0.996 27 E CA 0.824 57.011 56.400 -0.356 0.000 0.832 27 E CB 0.120 29.617 29.700 -0.339 0.000 0.756 27 E HN 0.507 nan 8.360 nan 0.000 0.491 28 R N -0.133 120.272 120.500 -0.158 0.000 2.472 28 R HA 0.265 4.606 4.340 0.002 0.000 0.279 28 R C -0.099 176.161 176.300 -0.067 0.000 0.953 28 R CA -0.074 55.967 56.100 -0.098 0.000 1.088 28 R CB 0.724 30.979 30.300 -0.074 0.000 1.197 28 R HN -0.002 nan 8.270 nan 0.000 0.536 29 L N 2.569 123.752 121.223 -0.066 0.000 2.384 29 L HA 0.403 4.744 4.340 0.002 0.000 0.261 29 L C -2.485 174.370 176.870 -0.026 0.000 1.024 29 L CA -2.167 52.661 54.840 -0.020 0.000 0.899 29 L CB 1.649 43.726 42.059 0.032 0.000 1.243 29 L HN -0.273 nan 8.230 nan 0.000 0.449 30 P HA 0.130 nan 4.420 nan 0.000 0.268 30 P C 0.918 178.234 177.300 0.027 0.000 1.204 30 P CA 0.531 63.617 63.100 -0.022 0.000 0.768 30 P CB 0.979 32.667 31.700 -0.020 0.000 0.842 31 G N 1.485 110.318 108.800 0.055 0.000 2.199 31 G HA2 -0.241 3.720 3.960 0.002 0.000 0.254 31 G HA3 -0.241 3.720 3.960 0.002 0.000 0.254 31 G C 0.394 175.393 174.900 0.164 0.000 0.982 31 G CA 0.277 45.434 45.100 0.095 0.000 0.632 31 G HN 0.819 nan 8.290 nan 0.000 0.529 32 S N -0.535 115.286 115.700 0.203 0.000 2.603 32 S HA 0.738 5.209 4.470 0.002 0.000 0.268 32 S C -0.445 174.417 174.600 0.438 0.000 1.317 32 S CA -0.047 58.330 58.200 0.294 0.000 1.012 32 S CB 1.989 65.360 63.200 0.285 0.000 0.926 32 S HN 1.405 nan 8.310 nan 0.000 0.539 33 F N 0.812 120.854 119.950 0.152 0.000 2.574 33 F HA 0.537 5.065 4.527 0.002 0.000 0.313 33 F C -1.261 174.532 175.800 -0.010 0.000 1.130 33 F CA -0.978 57.044 58.000 0.037 0.000 0.936 33 F CB 1.631 40.681 39.000 0.082 0.000 1.219 33 F HN 0.488 nan 8.300 nan 0.000 0.445 34 V N 7.205 126.639 119.914 -0.801 0.000 2.353 34 V HA 0.135 4.257 4.120 0.002 0.000 0.264 34 V C -0.372 175.385 176.094 -0.562 0.000 1.049 34 V CA -0.338 61.649 62.300 -0.522 0.000 0.896 34 V CB 0.459 31.997 31.823 -0.474 0.000 1.025 34 V HN 0.633 nan 8.190 nan 0.000 0.475 35 F N 4.939 124.763 119.950 -0.211 0.000 2.421 35 F HA 0.375 4.904 4.527 0.003 0.000 0.358 35 F C 0.695 176.470 175.800 -0.042 0.000 1.115 35 F CA -0.188 57.817 58.000 0.008 0.000 1.160 35 F CB 0.581 39.693 39.000 0.186 0.000 1.123 35 F HN 0.527 nan 8.300 nan 0.000 0.508 36 E N 8.307 128.369 120.200 -0.231 0.000 2.063 36 E HA 0.165 4.517 4.350 0.002 0.000 0.265 36 E C -2.042 174.478 176.600 -0.133 0.000 0.919 36 E CA -1.770 54.557 56.400 -0.123 0.000 0.756 36 E CB 1.143 30.763 29.700 -0.134 0.000 1.120 36 E HN 0.495 nan 8.360 nan 0.000 0.414 37 P HA -0.247 nan 4.420 nan 0.000 0.219 37 P C 1.300 178.804 177.300 0.341 0.000 1.146 37 P CA 1.049 64.292 63.100 0.238 0.000 0.808 37 P CB 0.231 32.185 31.700 0.424 0.000 0.779 38 E N -0.120 120.199 120.200 0.199 0.000 2.209 38 E HA -0.151 4.200 4.350 0.002 0.000 0.196 38 E C 0.604 177.249 176.600 0.076 0.000 0.993 38 E CA 0.966 57.442 56.400 0.126 0.000 0.819 38 E CB -0.740 28.976 29.700 0.027 0.000 0.745 38 E HN 0.287 nan 8.360 nan 0.000 0.477 42 Q N 1.090 120.881 119.800 -0.015 0.000 2.167 42 Q HA 0.106 4.447 4.340 0.002 0.000 0.202 42 Q C 2.771 178.736 176.000 -0.058 0.000 0.970 42 Q CA 1.655 57.438 55.803 -0.033 0.000 0.855 42 Q CB -0.369 28.358 28.738 -0.018 0.000 0.911 42 Q HN 0.536 nan 8.270 nan 0.000 0.438 43 A N 0.881 123.665 122.820 -0.060 0.000 1.873 43 A HA -0.118 4.203 4.320 0.002 0.000 0.215 43 A C 2.256 179.759 177.584 -0.135 0.000 1.186 43 A CA 1.052 53.043 52.037 -0.077 0.000 0.616 43 A CB -0.725 18.237 19.000 -0.064 0.000 0.823 43 A HN 0.304 nan 8.150 nan 0.000 0.442 44 L N -0.192 120.907 121.223 -0.208 0.000 2.093 44 L HA -0.210 4.131 4.340 0.002 0.000 0.208 44 L C 2.796 179.408 176.870 -0.430 0.000 1.085 44 L CA 1.704 56.305 54.840 -0.398 0.000 0.755 44 L CB -0.528 41.116 42.059 -0.691 0.000 0.904 44 L HN 0.600 nan 8.230 nan 0.000 0.435 45 R N 0.821 121.077 120.500 -0.407 0.000 2.081 45 R HA -0.179 4.162 4.340 0.002 0.000 0.235 45 R C 1.993 178.223 176.300 -0.117 0.000 1.131 45 R CA 1.482 57.343 56.100 -0.398 0.000 0.960 45 R CB -0.420 29.816 30.300 -0.107 0.000 0.856 45 R HN 0.227 nan 8.270 nan 0.000 0.436 46 K N 0.477 120.832 120.400 -0.075 0.000 2.288 46 K HA 0.039 4.360 4.320 0.002 0.000 0.201 46 K C 1.645 178.233 176.600 -0.020 0.000 1.048 46 K CA 0.860 57.133 56.287 -0.023 0.000 0.956 46 K CB 0.104 32.590 32.500 -0.023 0.000 0.746 46 K HN 0.272 nan 8.250 nan 0.000 0.461 47 L N 0.517 121.710 121.223 -0.050 0.000 2.640 47 L HA 0.073 4.414 4.340 0.002 0.000 0.230 47 L C -0.037 176.838 176.870 0.008 0.000 1.123 47 L CA 0.143 54.967 54.840 -0.028 0.000 0.900 47 L CB 0.594 42.621 42.059 -0.054 0.000 1.146 47 L HN -0.051 nan 8.230 nan 0.000 0.484 48 T N 0.980 115.548 114.554 0.024 0.000 2.786 48 T HA 0.382 4.734 4.350 0.002 0.000 0.283 48 T C -2.391 172.386 174.700 0.128 0.000 0.992 48 T CA -1.286 60.872 62.100 0.097 0.000 0.954 48 T CB 1.675 70.627 68.868 0.141 0.000 0.934 48 T HN -0.176 nan 8.240 nan 0.000 0.440 49 P HA 0.307 nan 4.420 nan 0.000 0.268 49 P C 1.052 178.421 177.300 0.115 0.000 1.204 49 P CA 0.427 63.583 63.100 0.092 0.000 0.768 49 P CB 0.319 32.057 31.700 0.063 0.000 0.842 50 G N 2.000 110.862 108.800 0.102 0.000 2.168 50 G HA2 -0.303 3.659 3.960 0.002 0.000 0.257 50 G HA3 -0.303 3.659 3.960 0.002 0.000 0.257 50 G C -0.002 174.959 174.900 0.102 0.000 0.997 50 G CA -0.384 44.764 45.100 0.080 0.000 0.708 50 G HN 0.525 nan 8.290 nan 0.000 0.520 51 F N 2.674 122.636 119.950 0.020 0.000 2.484 51 F HA 0.528 5.055 4.527 -0.000 0.000 0.360 51 F C 0.815 176.624 175.800 0.015 0.000 1.101 51 F CA 0.218 58.232 58.000 0.024 0.000 1.251 51 F CB 0.977 40.017 39.000 0.065 0.000 1.132 51 F HN 0.488 nan 8.300 nan 0.000 0.570 52 S N 3.569 118.782 115.700 -0.812 0.000 2.638 52 S HA 0.926 5.398 4.470 0.002 0.000 0.274 52 S C -0.302 173.805 174.600 -0.821 0.000 1.157 52 S CA -0.389 57.450 58.200 -0.600 0.000 0.826 52 S CB 1.189 64.230 63.200 -0.266 0.000 1.139 52 S HN 1.814 nan 8.310 nan 0.000 0.474 53 G N 0.782 109.334 108.800 -0.413 0.000 2.627 53 G HA2 0.030 3.991 3.960 0.002 0.000 0.214 53 G HA3 0.030 3.991 3.960 0.002 0.000 0.214 53 G C -1.046 173.769 174.900 -0.142 0.000 1.331 53 G CA -0.110 44.828 45.100 -0.270 0.000 0.891 53 G HN 1.091 nan 8.290 nan 0.000 0.539 54 D N 1.043 121.404 120.400 -0.064 0.000 2.401 54 D HA 0.395 5.037 4.640 0.002 0.000 0.254 54 D C -0.501 175.887 176.300 0.148 0.000 1.192 54 D CA -1.479 52.523 54.000 0.003 0.000 0.885 54 D CB 1.128 41.901 40.800 -0.045 0.000 1.147 54 D HN 0.031 nan 8.370 nan 0.000 0.478 55 P HA -0.155 nan 4.420 nan 0.000 0.216 55 P C 0.764 177.992 177.300 -0.120 0.000 1.150 55 P CA 1.273 64.469 63.100 0.160 0.000 0.843 55 P CB 0.148 31.846 31.700 -0.003 0.000 0.787 56 Q N -0.706 118.843 119.800 -0.419 0.000 2.515 56 Q HA -0.063 4.279 4.340 0.002 0.000 0.212 56 Q C 0.998 176.774 176.000 -0.374 0.000 0.970 56 Q CA 0.599 55.820 55.803 -0.969 0.000 0.941 56 Q CB -0.152 27.864 28.738 -1.203 0.000 0.998 56 Q HN 0.440 nan 8.270 nan 0.000 0.518 57 E N -0.079 120.093 120.200 -0.047 0.000 2.474 57 E HA -0.012 4.339 4.350 0.002 0.000 0.195 57 E C 0.181 176.924 176.600 0.237 0.000 1.039 57 E CA -0.035 56.425 56.400 0.100 0.000 0.881 57 E CB 0.188 29.926 29.700 0.063 0.000 0.970 57 E HN 0.307 nan 8.360 nan 0.000 0.486 58 H N 2.767 121.970 119.070 0.221 0.000 2.964 58 H HA 0.086 4.642 4.556 0.001 0.000 0.328 58 H C -2.058 173.403 175.328 0.223 0.000 1.030 58 H CA -1.396 54.799 56.048 0.245 0.000 1.445 58 H CB 0.481 30.276 29.762 0.055 0.000 1.449 58 H HN -0.141 nan 8.280 nan 0.000 0.581 62 I N 3.535 124.177 120.570 0.119 0.000 2.099 62 I HA -0.236 3.935 4.170 0.002 0.000 0.239 62 I C -0.382 175.646 176.117 -0.150 0.000 1.066 62 I CA 2.122 63.342 61.300 -0.134 0.000 1.324 62 I CB -1.664 36.385 38.000 0.081 0.000 1.037 62 I HN -0.066 nan 8.210 nan 0.000 0.401 63 P HA -0.087 nan 4.420 nan 0.000 0.217 63 P C 0.912 178.176 177.300 -0.060 0.000 1.150 63 P CA 1.365 64.441 63.100 -0.041 0.000 0.832 63 P CB 0.089 31.790 31.700 0.002 0.000 0.787 67 D N 1.679 122.075 120.400 -0.006 0.000 2.092 67 D HA -0.146 4.495 4.640 0.002 0.000 0.193 67 D C 2.040 178.392 176.300 0.086 0.000 0.994 67 D CA 1.864 55.879 54.000 0.025 0.000 0.828 67 D CB -0.028 40.778 40.800 0.010 0.000 0.963 67 D HN 0.408 nan 8.370 nan 0.000 0.450 68 A N 0.748 123.644 122.820 0.126 0.000 1.908 68 A HA -0.183 4.138 4.320 0.002 0.000 0.218 68 A C 2.178 179.964 177.584 0.336 0.000 1.181 68 A CA 1.279 53.466 52.037 0.249 0.000 0.627 68 A CB -0.824 18.347 19.000 0.285 0.000 0.818 68 A HN 0.245 nan 8.150 nan 0.000 0.445 69 L N -0.179 121.143 121.223 0.165 0.000 2.042 69 L HA -0.221 4.121 4.340 0.002 0.000 0.210 69 L C 2.557 179.359 176.870 -0.113 0.000 1.076 69 L CA 2.679 57.344 54.840 -0.291 0.000 0.749 69 L CB -0.841 40.932 42.059 -0.477 0.000 0.893 69 L HN 0.631 nan 8.230 nan 0.000 0.432 70 Q N -1.927 117.857 119.800 -0.028 0.000 2.061 70 Q HA -0.307 4.034 4.340 0.002 0.000 0.204 70 Q C 2.321 178.336 176.000 0.025 0.000 0.984 70 Q CA 2.301 58.097 55.803 -0.012 0.000 0.846 70 Q CB -0.459 28.283 28.738 0.006 0.000 0.902 70 Q HN 0.638 nan 8.270 nan 0.000 0.421 71 Y N 0.226 120.523 120.300 -0.004 0.000 2.145 71 Y HA -0.196 4.356 4.550 0.002 0.000 0.286 71 Y C 2.107 178.010 175.900 0.005 0.000 1.145 71 Y CA 1.632 59.734 58.100 0.004 0.000 1.148 71 Y CB -0.554 37.917 38.460 0.018 0.000 0.981 71 Y HN 0.240 nan 8.280 nan 0.000 0.507 72 A N -0.915 121.966 122.820 0.101 0.000 1.948 72 A HA -0.269 4.052 4.320 0.002 0.000 0.220 72 A C 2.491 180.016 177.584 -0.098 0.000 1.177 72 A CA 2.093 54.146 52.037 0.028 0.000 0.636 72 A CB -1.473 17.682 19.000 0.259 0.000 0.815 72 A HN 0.523 nan 8.150 nan 0.000 0.449 73 S N -0.887 114.756 115.700 -0.094 0.000 2.370 73 S HA -0.218 4.253 4.470 0.002 0.000 0.226 73 S C 2.169 176.696 174.600 -0.122 0.000 1.033 73 S CA 1.849 59.996 58.200 -0.088 0.000 1.011 73 S CB -0.265 62.888 63.200 -0.078 0.000 0.852 73 S HN 0.566 nan 8.310 nan 0.000 0.457 74 R N 0.884 121.267 120.500 -0.194 0.000 2.148 74 R HA 0.140 4.481 4.340 0.002 0.000 0.227 74 R C 2.059 178.212 176.300 -0.246 0.000 1.103 74 R CA 1.174 57.143 56.100 -0.218 0.000 0.983 74 R CB -0.087 30.049 30.300 -0.273 0.000 0.874 74 R HN 0.395 nan 8.270 nan 0.000 0.451 75 E N -0.143 119.869 120.200 -0.313 0.000 2.452 75 E HA 0.180 4.531 4.350 0.002 0.000 0.197 75 E C 0.002 176.505 176.600 -0.162 0.000 1.022 75 E CA 0.177 56.420 56.400 -0.261 0.000 0.890 75 E CB 0.387 29.888 29.700 -0.332 0.000 0.918 75 E HN 0.198 nan 8.360 nan 0.000 0.496 76 A N 1.149 123.894 122.820 -0.125 0.000 2.450 76 A HA 0.426 4.747 4.320 0.002 0.000 0.255 76 A C 1.281 178.851 177.584 -0.025 0.000 1.096 76 A CA 0.589 52.589 52.037 -0.062 0.000 0.778 76 A CB 0.700 19.699 19.000 -0.001 0.000 1.031 76 A HN 0.161 nan 8.150 nan 0.000 0.494 77 A N 3.141 125.962 122.820 0.003 0.000 1.843 77 A HA 0.413 4.734 4.320 0.002 0.000 0.213 77 A C 1.455 179.063 177.584 0.040 0.000 1.202 77 A CA 1.599 53.647 52.037 0.018 0.000 0.607 77 A CB -0.894 18.124 19.000 0.030 0.000 0.847 77 A HN 1.291 nan 8.150 nan 0.000 0.445 78 G N -1.447 107.397 108.800 0.073 0.000 2.702 78 G HA2 0.522 4.483 3.960 0.002 0.000 0.254 78 G HA3 0.522 4.483 3.960 0.002 0.000 0.254 78 G C -2.965 171.998 174.900 0.105 0.000 1.380 78 G CA -1.512 43.639 45.100 0.085 0.000 1.042 78 G HN 0.170 nan 8.290 nan 0.000 0.557 79 P HA 0.218 nan 4.420 nan 0.000 0.269 79 P C -0.695 176.710 177.300 0.175 0.000 1.209 79 P CA -0.325 62.855 63.100 0.133 0.000 0.776 79 P CB 0.815 32.589 31.700 0.124 0.000 0.876 80 L N 4.702 126.027 121.223 0.171 0.000 2.264 80 L HA 0.379 4.720 4.340 0.002 0.000 0.289 80 L C -0.572 176.416 176.870 0.196 0.000 1.044 80 L CA -0.135 54.828 54.840 0.204 0.000 0.807 80 L CB -0.120 42.028 42.059 0.147 0.000 1.192 80 L HN 0.252 nan 8.230 nan 0.000 0.425 81 I N 5.657 126.340 120.570 0.189 0.000 2.339 81 I HA 0.376 4.547 4.170 0.002 0.000 0.290 81 I C -0.690 175.506 176.117 0.132 0.000 0.994 81 I CA -0.664 60.729 61.300 0.155 0.000 1.191 81 I CB 1.551 39.621 38.000 0.117 0.000 1.343 81 I HN 0.173 nan 8.210 nan 0.000 0.458 82 V N 7.967 127.948 119.914 0.112 0.000 2.305 82 V HA 0.322 4.444 4.120 0.002 0.000 0.275 82 V C -2.382 173.636 176.094 -0.128 0.000 1.020 82 V CA -1.693 60.617 62.300 0.016 0.000 0.811 82 V CB 1.084 32.868 31.823 -0.065 0.000 1.031 82 V HN 0.545 nan 8.190 nan 0.000 0.439 83 P HA 0.407 nan 4.420 nan 0.000 0.282 83 P C -0.575 176.648 177.300 -0.128 0.000 1.262 83 P CA -0.060 62.994 63.100 -0.076 0.000 0.773 83 P CB 1.607 33.296 31.700 -0.019 0.000 0.879 84 V N -0.147 119.672 119.914 -0.159 0.000 3.102 84 V HA 0.794 4.915 4.120 0.002 0.000 0.312 84 V C -0.492 175.602 176.094 0.001 0.000 1.135 84 V CA -0.917 61.327 62.300 -0.094 0.000 1.022 84 V CB 2.170 33.869 31.823 -0.207 0.000 1.056 84 V HN 0.374 nan 8.190 nan 0.000 0.436 85 S N 2.749 118.473 115.700 0.040 0.000 2.524 85 S HA 0.722 5.194 4.470 0.002 0.000 0.227 85 S C -0.948 173.683 174.600 0.053 0.000 1.304 85 S CA -0.443 57.773 58.200 0.026 0.000 1.185 85 S CB -0.063 63.139 63.200 0.004 0.000 1.104 85 S HN 0.612 nan 8.310 nan 0.000 0.475 86 I N 3.202 123.831 120.570 0.099 0.000 2.545 86 I HA 0.373 4.544 4.170 0.002 0.000 0.292 86 I C 1.026 177.208 176.117 0.109 0.000 1.040 86 I CA -0.453 60.955 61.300 0.179 0.000 1.068 86 I CB 2.120 40.347 38.000 0.379 0.000 1.251 86 I HN 0.622 nan 8.210 nan 0.000 0.424 87 S N 1.893 117.669 115.700 0.127 0.000 2.575 87 S HA 0.096 4.568 4.470 0.002 0.000 0.230 87 S C 0.430 175.217 174.600 0.311 0.000 1.062 87 S CA -0.206 58.052 58.200 0.097 0.000 0.913 87 S CB 0.404 63.614 63.200 0.016 0.000 0.837 87 S HN 0.680 nan 8.310 nan 0.000 0.487 88 D N 2.109 122.678 120.400 0.281 0.000 2.371 88 D HA 0.168 4.809 4.640 0.002 0.000 0.256 88 D C 0.368 176.832 176.300 0.274 0.000 1.193 88 D CA 0.333 54.473 54.000 0.233 0.000 0.881 88 D CB 1.445 42.347 40.800 0.169 0.000 1.143 88 D HN 0.110 nan 8.370 nan 0.000 0.473 89 T N 3.259 117.913 114.554 0.167 0.000 2.788 89 T HA -0.131 4.220 4.350 0.002 0.000 0.268 89 T C 1.767 176.494 174.700 0.044 0.000 1.044 89 T CA 1.446 63.547 62.100 0.001 0.000 1.139 89 T CB 0.061 68.905 68.868 -0.041 0.000 0.867 89 T HN 0.602 nan 8.240 nan 0.000 0.454 90 A N 1.590 124.452 122.820 0.070 0.000 1.873 90 A HA -0.071 4.251 4.320 0.002 0.000 0.215 90 A C 2.376 180.015 177.584 0.092 0.000 1.186 90 A CA 1.259 53.333 52.037 0.060 0.000 0.616 90 A CB -0.454 18.580 19.000 0.056 0.000 0.823 90 A HN 0.360 nan 8.150 nan 0.000 0.442 91 R N -1.759 118.829 120.500 0.148 0.000 2.081 91 R HA -0.161 4.180 4.340 0.002 0.000 0.235 91 R C 2.233 178.662 176.300 0.216 0.000 1.131 91 R CA 1.632 57.852 56.100 0.200 0.000 0.960 91 R CB -0.504 29.948 30.300 0.254 0.000 0.856 91 R HN 0.807 nan 8.270 nan 0.000 0.436 92 H N 0.641 119.795 119.070 0.140 0.000 2.319 92 H HA -0.143 4.414 4.556 0.002 0.000 0.299 92 H C 2.131 177.441 175.328 -0.031 0.000 1.092 92 H CA 2.070 58.176 56.048 0.098 0.000 1.302 92 H CB 0.045 29.800 29.762 -0.011 0.000 1.373 92 H HN -0.113 nan 8.280 nan 0.000 0.497 93 R N 0.959 121.407 120.500 -0.087 0.000 2.075 93 R HA 0.000 4.341 4.340 0.002 0.000 0.232 93 R C 2.362 178.567 176.300 -0.160 0.000 1.126 93 R CA 1.488 57.487 56.100 -0.168 0.000 0.963 93 R CB -0.387 29.864 30.300 -0.081 0.000 0.858 93 R HN 0.335 nan 8.270 nan 0.000 0.435 94 R N -0.094 120.365 120.500 -0.068 0.000 2.083 94 R HA -0.058 4.283 4.340 0.002 0.000 0.237 94 R C 0.909 177.160 176.300 -0.081 0.000 1.137 94 R CA 1.069 57.145 56.100 -0.040 0.000 0.951 94 R CB -0.648 29.673 30.300 0.036 0.000 0.851 94 R HN 0.177 nan 8.270 nan 0.000 0.434 98 G N 2.919 111.627 108.800 -0.154 0.000 2.440 98 G HA2 -0.024 3.937 3.960 0.002 0.000 0.218 98 G HA3 -0.024 3.937 3.960 0.002 0.000 0.218 98 G C 1.272 176.079 174.900 -0.155 0.000 1.154 98 G CA 1.289 46.311 45.100 -0.131 0.000 0.767 98 G HN 0.456 nan 8.290 nan 0.000 0.552 99 L N 0.010 121.098 121.223 -0.225 0.000 2.012 99 L HA -0.095 4.247 4.340 0.002 0.000 0.210 99 L C 2.873 179.632 176.870 -0.186 0.000 1.073 99 L CA 1.670 56.367 54.840 -0.238 0.000 0.748 99 L CB -0.378 41.459 42.059 -0.371 0.000 0.891 99 L HN 0.172 nan 8.230 nan 0.000 0.431 100 K N 0.131 120.417 120.400 -0.191 0.000 2.009 100 K HA -0.236 4.085 4.320 0.002 0.000 0.210 100 K C 1.753 178.286 176.600 -0.111 0.000 1.049 100 K CA 2.106 58.304 56.287 -0.148 0.000 0.929 100 K CB -0.170 32.242 32.500 -0.147 0.000 0.714 100 K HN 0.249 nan 8.250 nan 0.000 0.440 101 D N 0.269 120.608 120.400 -0.102 0.000 2.149 101 D HA -0.182 4.459 4.640 0.002 0.000 0.194 101 D C 1.649 177.908 176.300 -0.067 0.000 1.001 101 D CA 1.344 55.298 54.000 -0.076 0.000 0.849 101 D CB -0.137 40.621 40.800 -0.070 0.000 0.939 101 D HN 0.235 nan 8.370 nan 0.000 0.449 102 R N -0.634 119.820 120.500 -0.078 0.000 2.320 102 R HA 0.228 4.569 4.340 0.002 0.000 0.211 102 R C 1.146 177.406 176.300 -0.066 0.000 0.931 102 R CA 0.476 56.537 56.100 -0.065 0.000 1.071 102 R CB 0.280 30.538 30.300 -0.069 0.000 1.025 102 R HN 0.157 nan 8.270 nan 0.000 0.495 103 G N 1.314 110.069 108.800 -0.075 0.000 2.198 103 G HA2 -0.283 3.678 3.960 0.002 0.000 0.260 103 G HA3 -0.283 3.678 3.960 0.002 0.000 0.260 103 G C -0.078 174.772 174.900 -0.082 0.000 1.025 103 G CA -0.044 45.013 45.100 -0.072 0.000 0.769 103 G HN 0.215 nan 8.290 nan 0.000 0.507 104 L N 0.831 121.991 121.223 -0.104 0.000 2.282 104 L HA 0.608 4.949 4.340 0.002 0.000 0.288 104 L C 0.480 177.268 176.870 -0.137 0.000 1.033 104 L CA -0.501 54.272 54.840 -0.111 0.000 0.807 104 L CB 1.983 43.971 42.059 -0.119 0.000 1.209 104 L HN 0.145 nan 8.230 nan 0.000 0.423 105 S N 3.149 118.773 115.700 -0.127 0.000 2.438 105 S HA 0.573 5.044 4.470 0.002 0.000 0.316 105 S C -0.499 173.990 174.600 -0.186 0.000 1.084 105 S CA -0.651 57.453 58.200 -0.161 0.000 1.107 105 S CB 0.936 64.045 63.200 -0.152 0.000 0.981 105 S HN 0.389 nan 8.310 nan 0.000 0.466 106 V N 3.744 123.538 119.914 -0.200 0.000 2.815 106 V HA 0.634 4.755 4.120 0.002 0.000 0.314 106 V C -0.688 175.270 176.094 -0.226 0.000 1.064 106 V CA -0.781 61.431 62.300 -0.146 0.000 0.952 106 V CB 1.573 33.347 31.823 -0.082 0.000 1.020 106 V HN 0.862 nan 8.190 nan 0.000 0.439 107 H N 4.397 123.452 119.070 -0.025 0.000 2.911 107 H HA 0.361 4.919 4.556 0.002 0.000 0.273 107 H C -0.472 174.680 175.328 -0.292 0.000 1.157 107 H CA 0.167 56.087 56.048 -0.214 0.000 1.402 107 H CB 0.056 29.807 29.762 -0.018 0.000 1.463 107 H HN 1.031 nan 8.280 nan 0.000 0.475 108 H N 1.184 120.014 119.070 -0.400 0.000 2.459 108 H HA 0.505 5.063 4.556 0.002 0.000 0.332 108 H C -1.239 173.824 175.328 -0.441 0.000 1.094 108 H CA -0.780 55.135 56.048 -0.221 0.000 1.224 108 H CB 0.535 30.169 29.762 -0.214 0.000 1.449 108 H HN 0.157 nan 8.280 nan 0.000 0.484 109 F N 1.009 121.197 119.950 0.398 0.000 2.576 109 F HA 0.526 5.054 4.527 0.002 0.000 0.313 109 F C -0.268 175.707 175.800 0.291 0.000 1.078 109 F CA -0.829 57.327 58.000 0.260 0.000 0.921 109 F CB 2.808 41.924 39.000 0.194 0.000 1.232 109 F HN 0.572 nan 8.300 nan 0.000 0.459 110 T N 3.611 118.408 114.554 0.405 0.000 2.812 110 T HA 0.516 4.868 4.350 0.002 0.000 0.282 110 T C -0.474 174.369 174.700 0.239 0.000 0.990 110 T CA -0.604 61.660 62.100 0.274 0.000 0.960 110 T CB 0.797 69.786 68.868 0.202 0.000 0.948 110 T HN 0.319 nan 8.240 nan 0.000 0.438 111 L N 4.191 125.506 121.223 0.154 0.000 2.361 111 L HA 0.362 4.703 4.340 0.002 0.000 0.278 111 L C -0.094 176.798 176.870 0.036 0.000 1.113 111 L CA -0.748 54.159 54.840 0.111 0.000 0.849 111 L CB 0.257 42.389 42.059 0.122 0.000 1.155 111 L HN 0.428 nan 8.230 nan 0.000 0.452 112 I N 3.812 124.413 120.570 0.051 0.000 2.287 112 I HA 0.356 4.527 4.170 0.002 0.000 0.290 112 I C 0.612 176.720 176.117 -0.016 0.000 1.069 112 I CA -0.100 61.191 61.300 -0.014 0.000 1.237 112 I CB 0.589 38.574 38.000 -0.024 0.000 1.418 112 I HN 0.560 nan 8.210 nan 0.000 0.481 113 A N 8.811 131.593 122.820 -0.064 0.000 2.325 113 A HA 0.872 5.193 4.320 0.002 0.000 0.333 113 A C -2.497 175.070 177.584 -0.028 0.000 1.155 113 A CA -1.482 50.544 52.037 -0.019 0.000 0.814 113 A CB 0.644 19.614 19.000 -0.051 0.000 1.206 113 A HN 0.428 nan 8.150 nan 0.000 0.482 114 P HA 0.094 nan 4.420 nan 0.000 0.268 114 P C 0.991 178.294 177.300 0.004 0.000 1.205 114 P CA -0.403 62.704 63.100 0.011 0.000 0.771 114 P CB 0.526 32.246 31.700 0.032 0.000 0.858 115 L N 4.665 125.882 121.223 -0.010 0.000 2.043 115 L HA -0.268 4.073 4.340 0.002 0.000 0.212 115 L C 1.747 178.623 176.870 0.010 0.000 1.075 115 L CA 2.470 57.302 54.840 -0.014 0.000 0.752 115 L CB -1.461 40.588 42.059 -0.016 0.000 0.891 115 L HN 0.502 nan 8.230 nan 0.000 0.432 116 N N -1.690 117.022 118.700 0.020 0.000 2.188 116 N HA -0.167 4.575 4.740 0.002 0.000 0.184 116 N C 1.511 177.053 175.510 0.054 0.000 1.018 116 N CA 1.594 54.662 53.050 0.030 0.000 0.858 116 N CB -0.787 37.715 38.487 0.024 0.000 0.989 116 N HN 0.217 nan 8.380 nan 0.000 0.426 117 V N 0.293 120.254 119.914 0.077 0.000 2.343 117 V HA -0.173 3.948 4.120 0.002 0.000 0.247 117 V C 2.385 178.603 176.094 0.207 0.000 1.051 117 V CA 1.253 63.633 62.300 0.134 0.000 1.036 117 V CB -0.386 31.536 31.823 0.166 0.000 0.654 117 V HN 0.290 nan 8.190 nan 0.000 0.451 118 V N -0.414 119.596 119.914 0.161 0.000 2.358 118 V HA -0.214 3.908 4.120 0.002 0.000 0.246 118 V C 2.281 178.437 176.094 0.102 0.000 1.047 118 V CA 1.747 64.132 62.300 0.142 0.000 1.035 118 V CB -0.498 31.285 31.823 -0.066 0.000 0.658 118 V HN 0.422 nan 8.190 nan 0.000 0.452 119 L N -0.285 120.971 121.223 0.056 0.000 2.046 119 L HA -0.194 4.147 4.340 0.002 0.000 0.208 119 L C 2.601 179.501 176.870 0.049 0.000 1.077 119 L CA 1.692 56.556 54.840 0.038 0.000 0.747 119 L CB -0.536 41.537 42.059 0.022 0.000 0.896 119 L HN 0.398 nan 8.230 nan 0.000 0.432 120 E N -0.645 119.591 120.200 0.059 0.000 2.106 120 E HA -0.168 4.183 4.350 0.002 0.000 0.192 120 E C 2.349 178.983 176.600 0.056 0.000 0.984 120 E CA 0.544 56.974 56.400 0.050 0.000 0.806 120 E CB 0.066 29.794 29.700 0.046 0.000 0.750 120 E HN 0.262 nan 8.360 nan 0.000 0.458 121 R N 0.573 121.126 120.500 0.089 0.000 2.081 121 R HA -0.080 4.261 4.340 0.002 0.000 0.235 121 R C 2.371 178.711 176.300 0.067 0.000 1.131 121 R CA 0.907 57.056 56.100 0.080 0.000 0.960 121 R CB -0.668 29.715 30.300 0.137 0.000 0.856 121 R HN 0.266 nan 8.270 nan 0.000 0.436 122 L N 0.422 121.690 121.223 0.076 0.000 2.201 122 L HA -0.109 4.232 4.340 0.002 0.000 0.212 122 L C 2.568 179.454 176.870 0.028 0.000 1.105 122 L CA 1.067 55.936 54.840 0.048 0.000 0.775 122 L CB -0.262 41.821 42.059 0.039 0.000 0.913 122 L HN 0.070 nan 8.230 nan 0.000 0.440 123 R N 0.127 120.643 120.500 0.027 0.000 2.093 123 R HA -0.015 4.327 4.340 0.002 0.000 0.224 123 R C 2.095 178.403 176.300 0.014 0.000 1.101 123 R CA 0.635 56.746 56.100 0.017 0.000 0.979 123 R CB -0.290 30.020 30.300 0.017 0.000 0.877 123 R HN 0.341 nan 8.270 nan 0.000 0.441 124 R N 0.912 121.422 120.500 0.017 0.000 2.377 124 R HA -0.046 4.295 4.340 0.002 0.000 0.207 124 R C -0.240 176.064 176.300 0.007 0.000 1.075 124 R CA 0.664 56.771 56.100 0.011 0.000 1.035 124 R CB -0.015 30.292 30.300 0.013 0.000 0.857 124 R HN 0.234 nan 8.270 nan 0.000 0.475 131 N N 2.569 121.265 118.700 -0.007 0.000 2.411 131 N HA 0.290 5.031 4.740 0.002 0.000 0.259 131 N C 1.177 176.682 175.510 -0.009 0.000 1.103 131 N CA 0.095 53.141 53.050 -0.007 0.000 0.954 131 N CB 2.163 40.645 38.487 -0.008 0.000 1.085 131 N HN 0.531 nan 8.380 nan 0.000 0.485 132 V N 4.253 124.163 119.914 -0.008 0.000 2.324 132 V HA -0.232 3.889 4.120 0.002 0.000 0.250 132 V C 2.378 178.465 176.094 -0.012 0.000 1.060 132 V CA 2.355 64.649 62.300 -0.009 0.000 1.042 132 V CB -0.954 30.865 31.823 -0.006 0.000 0.650 132 V HN 0.834 nan 8.190 nan 0.000 0.450 133 G N -0.749 108.045 108.800 -0.010 0.000 2.442 133 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 133 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 133 G C 1.675 176.566 174.900 -0.014 0.000 1.141 133 G CA 1.579 46.673 45.100 -0.011 0.000 0.763 133 G HN 0.489 nan 8.290 nan 0.000 0.554 134 T N 0.538 115.083 114.554 -0.014 0.000 2.857 134 T HA -0.040 4.312 4.350 0.002 0.000 0.266 134 T C 2.587 177.272 174.700 -0.025 0.000 1.048 134 T CA 1.013 63.103 62.100 -0.016 0.000 1.139 134 T CB -0.107 68.753 68.868 -0.015 0.000 0.874 134 T HN 0.079 nan 8.240 nan 0.000 0.455 135 V N 1.518 121.415 119.914 -0.028 0.000 2.295 135 V HA -0.142 3.979 4.120 0.002 0.000 0.246 135 V C 2.580 178.645 176.094 -0.048 0.000 1.049 135 V CA 1.899 64.174 62.300 -0.042 0.000 1.024 135 V CB -0.588 31.214 31.823 -0.036 0.000 0.648 135 V HN 0.409 nan 8.190 nan 0.000 0.447 136 E N 0.577 120.755 120.200 -0.036 0.000 2.110 136 E HA -0.236 4.115 4.350 0.002 0.000 0.193 136 E C 1.786 178.365 176.600 -0.034 0.000 0.988 136 E CA 1.611 57.990 56.400 -0.035 0.000 0.804 136 E CB -0.344 29.342 29.700 -0.024 0.000 0.745 136 E HN 0.589 nan 8.360 nan 0.000 0.458 137 D N -0.294 120.090 120.400 -0.026 0.000 2.123 137 D HA -0.181 4.461 4.640 0.002 0.000 0.196 137 D C 2.021 178.306 176.300 -0.025 0.000 0.992 137 D CA 1.296 55.285 54.000 -0.018 0.000 0.833 137 D CB -0.279 40.515 40.800 -0.010 0.000 0.954 137 D HN 0.112 nan 8.370 nan 0.000 0.455 138 R N 0.530 121.005 120.500 -0.042 0.000 2.073 138 R HA -0.030 4.311 4.340 0.002 0.000 0.234 138 R C 2.420 178.663 176.300 -0.095 0.000 1.134 138 R CA 0.861 56.923 56.100 -0.064 0.000 0.952 138 R CB -0.429 29.822 30.300 -0.082 0.000 0.850 138 R HN 0.160 nan 8.270 nan 0.000 0.433 139 L N 0.418 121.583 121.223 -0.097 0.000 2.093 139 L HA -0.145 4.197 4.340 0.002 0.000 0.208 139 L C 1.905 178.725 176.870 -0.083 0.000 1.085 139 L CA 1.069 55.841 54.840 -0.113 0.000 0.755 139 L CB -0.647 41.350 42.059 -0.103 0.000 0.904 139 L HN 0.278 nan 8.230 nan 0.000 0.435 140 N N 0.302 118.971 118.700 -0.052 0.000 2.120 140 N HA -0.228 4.514 4.740 0.002 0.000 0.188 140 N C 1.771 177.280 175.510 -0.002 0.000 1.024 140 N CA 1.358 54.392 53.050 -0.028 0.000 0.852 140 N CB -0.108 38.370 38.487 -0.015 0.000 1.003 140 N HN 0.415 nan 8.380 nan 0.000 0.424 141 E N 0.822 121.027 120.200 0.008 0.000 2.077 141 E HA -0.098 4.254 4.350 0.002 0.000 0.193 141 E C 1.903 178.570 176.600 0.112 0.000 0.989 141 E CA 0.737 57.184 56.400 0.078 0.000 0.800 141 E CB -0.118 29.638 29.700 0.093 0.000 0.746 141 E HN 0.273 nan 8.360 nan 0.000 0.452 142 L N 0.275 121.445 121.223 -0.089 0.000 2.191 142 L HA -0.124 4.217 4.340 0.002 0.000 0.212 142 L C 2.531 179.450 176.870 0.081 0.000 1.103 142 L CA 0.992 55.693 54.840 -0.232 0.000 0.769 142 L CB -0.294 41.555 42.059 -0.349 0.000 0.908 142 L HN 0.083 nan 8.230 nan 0.000 0.438 143 R N 0.289 120.788 120.500 -0.001 0.000 2.316 143 R HA 0.029 4.370 4.340 0.002 0.000 0.202 143 R C 1.114 177.426 176.300 0.019 0.000 1.029 143 R CA 0.217 56.225 56.100 -0.154 0.000 1.018 143 R CB -0.330 29.878 30.300 -0.153 0.000 0.888 143 R HN 0.288 nan 8.270 nan 0.000 0.471 144 G N 0.710 109.654 108.800 0.240 0.000 2.491 144 G HA2 -0.066 3.895 3.960 0.002 0.000 0.242 144 G HA3 -0.066 3.895 3.960 0.002 0.000 0.242 144 G C 0.464 175.586 174.900 0.370 0.000 1.266 144 G CA -0.480 44.771 45.100 0.252 0.000 0.844 144 G HN 0.108 nan 8.290 nan 0.000 0.571 145 E N 0.798 121.145 120.200 0.246 0.000 2.409 145 E HA -0.147 4.204 4.350 0.002 0.000 0.198 145 E C 2.569 179.206 176.600 0.061 0.000 1.024 145 E CA 0.566 57.088 56.400 0.204 0.000 0.861 145 E CB 0.064 29.848 29.700 0.141 0.000 0.788 145 E HN 0.816 nan 8.360 nan 0.000 0.521 146 Q N -0.292 119.501 119.800 -0.013 0.000 2.364 146 Q HA -0.131 4.211 4.340 0.002 0.000 0.209 146 Q C 1.015 176.804 176.000 -0.353 0.000 0.977 146 Q CA 1.014 56.714 55.803 -0.171 0.000 0.885 146 Q CB -0.417 28.157 28.738 -0.273 0.000 0.941 146 Q HN 0.257 nan 8.270 nan 0.000 0.464 147 F N 2.312 122.196 119.950 -0.110 0.000 2.664 147 F HA 0.182 4.710 4.527 0.002 0.000 0.303 147 F C 0.860 176.472 175.800 -0.314 0.000 1.092 147 F CA -0.756 57.088 58.000 -0.261 0.000 1.305 147 F CB 0.152 39.077 39.000 -0.125 0.000 1.054 147 F HN 0.129 nan 8.300 nan 0.000 0.565 148 Q N 0.186 119.844 119.800 -0.236 0.000 2.395 148 Q HA 0.115 4.456 4.340 0.002 0.000 0.271 148 Q C -0.242 175.753 176.000 -0.008 0.000 1.026 148 Q CA 0.194 55.809 55.803 -0.314 0.000 0.900 148 Q CB 0.415 29.052 28.738 -0.169 0.000 1.266 148 Q HN 0.031 nan 8.270 nan 0.000 0.430 149 T N 2.661 117.159 114.554 -0.094 0.000 2.832 149 T HA 0.155 4.506 4.350 0.002 0.000 0.296 149 T C -0.709 174.039 174.700 0.079 0.000 0.968 149 T CA -0.320 61.750 62.100 -0.051 0.000 1.107 149 T CB 0.130 68.975 68.868 -0.039 0.000 0.916 149 T HN 0.476 nan 8.240 nan 0.000 0.517 150 H N 2.110 121.305 119.070 0.208 0.000 2.610 150 H HA 0.349 4.906 4.556 0.002 0.000 0.336 150 H C 0.037 175.476 175.328 0.184 0.000 1.087 150 H CA -0.530 55.630 56.048 0.186 0.000 1.405 150 H CB 0.591 30.428 29.762 0.124 0.000 1.460 150 H HN 0.302 nan 8.280 nan 0.000 0.538 151 I N 2.934 123.675 120.570 0.284 0.000 2.439 151 I HA 0.067 4.238 4.170 0.002 0.000 0.283 151 I C -0.300 175.885 176.117 0.114 0.000 1.023 151 I CA -0.539 60.853 61.300 0.154 0.000 1.100 151 I CB 1.431 39.471 38.000 0.065 0.000 1.238 151 I HN 0.666 nan 8.210 nan 0.000 0.445 152 D N 4.617 125.067 120.400 0.083 0.000 2.277 152 D HA 0.174 4.815 4.640 0.002 0.000 0.249 152 D C 1.009 177.337 176.300 0.046 0.000 1.134 152 D CA 0.015 54.047 54.000 0.053 0.000 0.863 152 D CB 1.746 42.566 40.800 0.034 0.000 1.143 152 D HN 0.645 nan 8.370 nan 0.000 0.458 153 T N 0.444 115.029 114.554 0.052 0.000 3.069 153 T HA 0.333 4.685 4.350 0.002 0.000 0.252 153 T C 0.888 175.618 174.700 0.050 0.000 1.053 153 T CA -0.248 61.887 62.100 0.058 0.000 0.964 153 T CB 0.102 69.029 68.868 0.098 0.000 1.005 153 T HN 0.421 nan 8.240 nan 0.000 0.532 154 A N 0.978 123.821 122.820 0.039 0.000 2.573 154 A HA 0.456 4.777 4.320 0.002 0.000 0.250 154 A C 1.775 179.375 177.584 0.026 0.000 1.049 154 A CA 0.475 52.531 52.037 0.031 0.000 0.767 154 A CB -1.305 17.708 19.000 0.020 0.000 0.965 154 A HN 1.602 nan 8.150 nan 0.000 0.514 155 G N 1.262 110.078 108.800 0.026 0.000 2.162 155 G HA2 -0.212 3.750 3.960 0.002 0.000 0.260 155 G HA3 -0.212 3.750 3.960 0.002 0.000 0.260 155 G C -0.006 174.904 174.900 0.017 0.000 0.976 155 G CA 0.547 45.658 45.100 0.019 0.000 0.655 155 G HN 0.919 nan 8.290 nan 0.000 0.533 156 L N 0.474 121.711 121.223 0.023 0.000 2.329 156 L HA 0.717 5.058 4.340 0.002 0.000 0.279 156 L C 1.169 178.050 176.870 0.018 0.000 1.014 156 L CA -0.612 54.238 54.840 0.017 0.000 0.814 156 L CB 1.726 43.796 42.059 0.018 0.000 1.257 156 L HN 0.169 nan 8.230 nan 0.000 0.424 157 G N -0.290 108.514 108.800 0.007 0.000 2.580 157 G HA2 0.303 4.264 3.960 0.002 0.000 0.278 157 G HA3 0.303 4.264 3.960 0.002 0.000 0.278 157 G C 1.049 175.950 174.900 0.003 0.000 1.212 157 G CA 0.276 45.377 45.100 0.002 0.000 0.939 157 G HN 0.748 nan 8.290 nan 0.000 0.513 158 T N -2.279 112.275 114.554 -0.001 0.000 2.803 158 T HA -0.212 4.139 4.350 0.002 0.000 0.269 158 T C 2.082 176.782 174.700 -0.001 0.000 1.052 158 T CA 1.846 63.952 62.100 0.009 0.000 1.136 158 T CB -0.215 68.663 68.868 0.017 0.000 0.864 158 T HN 0.385 nan 8.240 nan 0.000 0.467 159 Q N 1.254 121.046 119.800 -0.013 0.000 2.046 159 Q HA -0.030 4.311 4.340 0.002 0.000 0.200 159 Q C 2.527 178.514 176.000 -0.020 0.000 0.975 159 Q CA 1.712 57.503 55.803 -0.020 0.000 0.836 159 Q CB -0.415 28.309 28.738 -0.024 0.000 0.896 159 Q HN 0.728 nan 8.270 nan 0.000 0.428 160 Q N -1.120 118.671 119.800 -0.016 0.000 2.124 160 Q HA -0.108 4.234 4.340 0.002 0.000 0.202 160 Q C 2.027 178.014 176.000 -0.022 0.000 0.977 160 Q CA 1.479 57.272 55.803 -0.017 0.000 0.850 160 Q CB 0.063 28.796 28.738 -0.009 0.000 0.901 160 Q HN 0.238 nan 8.270 nan 0.000 0.429 161 V N 0.879 120.783 119.914 -0.015 0.000 2.343 161 V HA -0.293 3.828 4.120 0.002 0.000 0.247 161 V C 2.261 178.321 176.094 -0.057 0.000 1.051 161 V CA 1.819 64.103 62.300 -0.026 0.000 1.036 161 V CB -1.040 30.785 31.823 0.004 0.000 0.654 161 V HN 0.406 nan 8.190 nan 0.000 0.451 162 A N -0.304 122.492 122.820 -0.039 0.000 1.902 162 A HA -0.265 4.057 4.320 0.002 0.000 0.217 162 A C 2.191 179.738 177.584 -0.062 0.000 1.181 162 A CA 2.034 54.042 52.037 -0.047 0.000 0.623 162 A CB -0.493 18.491 19.000 -0.027 0.000 0.818 162 A HN 0.620 nan 8.150 nan 0.000 0.443 163 E N -1.173 118.997 120.200 -0.050 0.000 2.072 163 E HA -0.236 4.116 4.350 0.002 0.000 0.191 163 E C 2.275 178.839 176.600 -0.060 0.000 0.985 163 E CA 1.308 57.680 56.400 -0.047 0.000 0.801 163 E CB -0.117 29.562 29.700 -0.034 0.000 0.750 163 E HN 0.636 nan 8.360 nan 0.000 0.452 164 Q N 0.982 120.740 119.800 -0.070 0.000 2.050 164 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 164 Q C 1.875 177.786 176.000 -0.149 0.000 0.980 164 Q CA 1.493 57.246 55.803 -0.084 0.000 0.840 164 Q CB -0.181 28.512 28.738 -0.075 0.000 0.898 164 Q HN 0.323 nan 8.270 nan 0.000 0.424 165 I N -0.103 120.331 120.570 -0.228 0.000 2.202 165 I HA -0.256 3.916 4.170 0.002 0.000 0.242 165 I C 2.207 178.196 176.117 -0.212 0.000 1.091 165 I CA 0.957 62.016 61.300 -0.402 0.000 1.368 165 I CB -0.554 37.174 38.000 -0.453 0.000 1.058 165 I HN 0.277 nan 8.210 nan 0.000 0.410 166 A N 0.862 123.609 122.820 -0.121 0.000 1.908 166 A HA -0.217 4.105 4.320 0.002 0.000 0.218 166 A C 2.551 180.101 177.584 -0.056 0.000 1.181 166 A CA 2.020 54.016 52.037 -0.069 0.000 0.627 166 A CB -0.906 18.066 19.000 -0.046 0.000 0.818 166 A HN 0.444 nan 8.150 nan 0.000 0.445 167 A N -0.765 122.024 122.820 -0.051 0.000 1.908 167 A HA -0.243 4.079 4.320 0.002 0.000 0.218 167 A C 2.137 179.715 177.584 -0.011 0.000 1.181 167 A CA 1.711 53.731 52.037 -0.027 0.000 0.627 167 A CB -0.616 18.371 19.000 -0.022 0.000 0.818 167 A HN 0.667 nan 8.150 nan 0.000 0.445 168 Q N -0.500 119.296 119.800 -0.007 0.000 2.084 168 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 168 Q C 2.065 178.102 176.000 0.062 0.000 0.978 168 Q CA 2.014 57.854 55.803 0.063 0.000 0.844 168 Q CB -0.434 28.385 28.738 0.136 0.000 0.898 168 Q HN 0.781 nan 8.270 nan 0.000 0.426 169 V N -3.456 116.452 119.914 -0.009 0.000 3.623 169 V HA 0.338 4.460 4.120 0.002 0.000 0.271 169 V C 1.017 177.031 176.094 -0.135 0.000 1.248 169 V CA 0.803 62.980 62.300 -0.205 0.000 1.156 169 V CB -0.222 31.329 31.823 -0.452 0.000 0.870 169 V HN 0.423 nan 8.190 nan 0.000 0.453 170 G N 0.434 109.203 108.800 -0.051 0.000 2.149 170 G HA2 -0.195 3.767 3.960 0.002 0.000 0.235 170 G HA3 -0.195 3.767 3.960 0.002 0.000 0.235 170 G C -0.291 174.596 174.900 -0.021 0.000 1.018 170 G CA 0.349 45.437 45.100 -0.021 0.000 0.728 170 G HN 0.565 nan 8.290 nan 0.000 0.508 171 L N 0.448 121.653 121.223 -0.030 0.000 2.325 171 L HA 0.573 4.915 4.340 0.002 0.000 0.278 171 L C 0.426 177.287 176.870 -0.015 0.000 1.023 171 L CA -0.692 54.137 54.840 -0.019 0.000 0.811 171 L CB 2.021 44.068 42.059 -0.020 0.000 1.249 171 L HN 0.118 nan 8.230 nan 0.000 0.431 172 T N 4.303 118.851 114.554 -0.009 0.000 2.743 172 T HA 0.426 4.777 4.350 0.002 0.000 0.293 172 T C 0.063 174.755 174.700 -0.013 0.000 0.945 172 T CA -0.336 61.758 62.100 -0.010 0.000 1.030 172 T CB 0.375 69.240 68.868 -0.007 0.000 0.912 172 T HN 0.254 nan 8.240 nan 0.000 0.483 173 L N 2.966 124.178 121.223 -0.018 0.000 2.350 173 L HA 0.549 4.891 4.340 0.002 0.000 0.275 173 L C 1.047 177.902 176.870 -0.025 0.000 1.099 173 L CA -1.006 53.819 54.840 -0.023 0.000 0.808 173 L CB 0.753 42.795 42.059 -0.029 0.000 1.149 173 L HN 0.641 nan 8.230 nan 0.000 0.442 174 A N 5.383 128.184 122.820 -0.031 0.000 2.448 174 A HA 0.402 4.724 4.320 0.002 0.000 0.239 174 A C -2.167 175.395 177.584 -0.036 0.000 1.080 174 A CA -0.888 51.130 52.037 -0.033 0.000 0.779 174 A CB -0.542 18.433 19.000 -0.041 0.000 1.026 174 A HN 0.488 nan 8.150 nan 0.000 0.499 175 P HA 0.290 nan 4.420 nan 0.000 0.272 175 P C -2.422 174.855 177.300 -0.039 0.000 1.230 175 P CA -0.999 62.082 63.100 -0.031 0.000 0.788 175 P CB -0.681 31.004 31.700 -0.025 0.000 0.949 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 176 P CB 0.000 31.679 31.700 -0.036 0.000 0.726