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 1aby_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 H N 1.219 120.260 119.070 -0.049 0.000 2.969 2 H HA 0.778 5.335 4.556 0.002 0.000 0.269 2 H C -2.003 173.294 175.328 -0.052 0.000 1.223 2 H CA -0.202 55.819 56.048 -0.044 0.000 1.400 2 H CB -0.207 29.533 29.762 -0.036 0.000 1.500 2 H HN 0.436 nan 8.280 nan 0.000 0.486 3 L N 4.140 125.189 121.223 -0.289 0.000 2.341 3 L HA 0.306 4.647 4.340 0.001 0.000 0.278 3 L C 0.394 177.084 176.870 -0.299 0.000 1.005 3 L CA -0.679 53.968 54.840 -0.323 0.000 0.818 3 L CB 1.913 43.856 42.059 -0.193 0.000 1.259 3 L HN 0.694 nan 8.230 nan 0.000 0.418 4 T N -0.047 114.325 114.554 -0.304 0.000 2.918 4 T HA 0.223 4.574 4.350 0.001 0.000 0.302 4 T C -1.897 172.740 174.700 -0.105 0.000 1.045 4 T CA -1.408 60.592 62.100 -0.167 0.000 1.114 4 T CB 0.932 69.724 68.868 -0.127 0.000 0.965 4 T HN 0.383 nan 8.240 nan 0.000 0.540 5 P HA -0.136 nan 4.420 nan 0.000 0.217 5 P C 1.186 178.456 177.300 -0.050 0.000 1.148 5 P CA 1.143 64.216 63.100 -0.046 0.000 0.834 5 P CB 0.090 31.774 31.700 -0.026 0.000 0.783 6 E N -0.261 119.908 120.200 -0.052 0.000 2.047 6 E HA -0.182 4.169 4.350 0.001 0.000 0.191 6 E C 1.878 178.442 176.600 -0.061 0.000 0.987 6 E CA 1.280 57.652 56.400 -0.047 0.000 0.799 6 E CB -0.825 28.850 29.700 -0.042 0.000 0.752 6 E HN 0.552 nan 8.360 nan 0.000 0.449 7 E N 0.425 120.574 120.200 -0.086 0.000 2.481 7 E HA -0.047 4.304 4.350 0.001 0.000 0.195 7 E C 1.510 178.033 176.600 -0.128 0.000 1.047 7 E CA 0.438 56.774 56.400 -0.107 0.000 0.867 7 E CB 0.041 29.664 29.700 -0.128 0.000 0.858 7 E HN 0.029 nan 8.360 nan 0.000 0.513 8 K N 0.759 121.093 120.400 -0.111 0.000 2.374 8 K HA 0.099 4.420 4.320 0.001 0.000 0.196 8 K C 1.505 178.059 176.600 -0.077 0.000 1.023 8 K CA 0.368 56.589 56.287 -0.110 0.000 1.103 8 K CB 0.414 32.857 32.500 -0.096 0.000 0.848 8 K HN 0.052 nan 8.250 nan 0.000 0.528 9 S N -1.217 114.448 115.700 -0.058 0.000 2.575 9 S HA 0.219 4.690 4.470 0.001 0.000 0.230 9 S C 1.570 176.161 174.600 -0.014 0.000 1.062 9 S CA 0.325 58.507 58.200 -0.030 0.000 0.913 9 S CB 0.385 63.571 63.200 -0.025 0.000 0.837 9 S HN 0.316 nan 8.310 nan 0.000 0.487 10 A N 1.149 123.954 122.820 -0.026 0.000 1.930 10 A HA 0.212 4.533 4.320 0.001 0.000 0.215 10 A C 2.107 179.719 177.584 0.045 0.000 1.176 10 A CA 1.304 53.342 52.037 0.001 0.000 0.632 10 A CB -0.872 18.117 19.000 -0.018 0.000 0.819 10 A HN 0.381 nan 8.150 nan 0.000 0.445 11 V N 0.800 120.693 119.914 -0.036 0.000 2.237 11 V HA -0.248 3.873 4.120 0.001 0.000 0.245 11 V C 3.051 179.207 176.094 0.104 0.000 1.046 11 V CA 2.610 64.853 62.300 -0.094 0.000 1.007 11 V CB -1.308 30.290 31.823 -0.376 0.000 0.638 11 V HN 0.806 nan 8.190 nan 0.000 0.445 12 T N -1.052 113.526 114.554 0.040 0.000 2.833 12 T HA -0.118 4.233 4.350 0.001 0.000 0.269 12 T C 1.907 176.706 174.700 0.164 0.000 1.054 12 T CA 1.384 63.548 62.100 0.107 0.000 1.135 12 T CB -0.501 68.387 68.868 0.033 0.000 0.869 12 T HN 0.468 nan 8.240 nan 0.000 0.466 13 A N 1.758 124.644 122.820 0.109 0.000 1.858 13 A HA 0.088 4.409 4.320 0.001 0.000 0.216 13 A C 2.291 179.935 177.584 0.100 0.000 1.190 13 A CA 1.602 53.690 52.037 0.085 0.000 0.617 13 A CB -0.995 18.032 19.000 0.044 0.000 0.827 13 A HN 0.445 nan 8.150 nan 0.000 0.443 14 L N -1.461 119.836 121.223 0.123 0.000 2.291 14 L HA -0.031 4.310 4.340 0.001 0.000 0.214 14 L C 2.033 178.997 176.870 0.155 0.000 1.120 14 L CA 1.183 56.038 54.840 0.023 0.000 0.799 14 L CB -0.569 41.472 42.059 -0.030 0.000 0.925 14 L HN 0.685 nan 8.230 nan 0.000 0.446 15 W N 0.001 121.381 121.300 0.134 0.000 2.467 15 W HA -0.028 4.633 4.660 0.001 0.000 0.275 15 W C 1.710 178.308 176.519 0.131 0.000 1.239 15 W CA 0.829 58.284 57.345 0.184 0.000 1.266 15 W CB -0.078 29.516 29.460 0.223 0.000 1.112 15 W HN 0.379 nan 8.180 nan 0.000 0.576 16 G N 0.609 109.536 108.800 0.212 0.000 2.708 16 G HA2 -0.207 3.754 3.960 0.001 0.000 0.210 16 G HA3 -0.207 3.754 3.960 0.001 0.000 0.210 16 G C 1.306 176.231 174.900 0.041 0.000 1.141 16 G CA 0.413 45.577 45.100 0.107 0.000 0.788 16 G HN 0.249 nan 8.290 nan 0.000 0.531 17 K N -0.560 119.862 120.400 0.038 0.000 2.440 17 K HA 0.197 4.518 4.320 0.001 0.000 0.207 17 K C -0.041 176.600 176.600 0.068 0.000 1.112 17 K CA -0.218 56.117 56.287 0.079 0.000 1.036 17 K CB 1.624 34.225 32.500 0.169 0.000 0.935 17 K HN 0.076 nan 8.250 nan 0.000 0.564 18 V N 3.377 123.234 119.914 -0.095 0.000 2.439 18 V HA 0.003 4.124 4.120 0.001 0.000 0.271 18 V C 0.231 176.121 176.094 -0.340 0.000 1.040 18 V CA -0.413 61.704 62.300 -0.305 0.000 1.002 18 V CB 0.447 31.716 31.823 -0.922 0.000 1.000 18 V HN 0.223 nan 8.190 nan 0.000 0.477 19 N N 5.521 124.076 118.700 -0.242 0.000 2.895 19 N HA 0.052 4.793 4.740 0.001 0.000 0.277 19 N C 1.051 176.444 175.510 -0.195 0.000 1.185 19 N CA 0.094 53.029 53.050 -0.191 0.000 1.106 19 N CB 0.712 39.099 38.487 -0.167 0.000 1.422 19 N HN 0.411 nan 8.380 nan 0.000 0.521 20 V N 1.779 121.565 119.914 -0.213 0.000 2.357 20 V HA -0.350 3.771 4.120 0.001 0.000 0.257 20 V C 1.621 177.673 176.094 -0.069 0.000 1.082 20 V CA 2.057 64.278 62.300 -0.132 0.000 1.078 20 V CB -0.358 31.454 31.823 -0.018 0.000 0.663 20 V HN 0.563 nan 8.190 nan 0.000 0.455 21 D N -0.518 119.843 120.400 -0.065 0.000 2.088 21 D HA -0.142 4.499 4.640 0.001 0.000 0.196 21 D C 2.306 178.567 176.300 -0.064 0.000 0.983 21 D CA 1.228 55.197 54.000 -0.051 0.000 0.846 21 D CB -0.403 40.369 40.800 -0.047 0.000 0.992 21 D HN 0.329 nan 8.370 nan 0.000 0.448 22 E N 0.595 120.747 120.200 -0.080 0.000 2.153 22 E HA -0.097 4.254 4.350 0.001 0.000 0.194 22 E C 2.160 178.720 176.600 -0.068 0.000 0.988 22 E CA 0.171 56.523 56.400 -0.080 0.000 0.811 22 E CB -0.185 29.453 29.700 -0.103 0.000 0.746 22 E HN 0.024 nan 8.360 nan 0.000 0.466 23 V N 0.013 119.877 119.914 -0.083 0.000 2.667 23 V HA -0.137 3.983 4.120 0.001 0.000 0.252 23 V C 2.204 178.254 176.094 -0.074 0.000 1.065 23 V CA 1.661 63.919 62.300 -0.070 0.000 1.083 23 V CB -0.426 31.322 31.823 -0.124 0.000 0.692 23 V HN 0.347 nan 8.190 nan 0.000 0.468 24 G N -0.241 108.521 108.800 -0.063 0.000 2.422 24 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 24 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 24 G C 1.485 176.354 174.900 -0.053 0.000 1.146 24 G CA 0.880 45.952 45.100 -0.047 0.000 0.769 24 G HN 0.598 nan 8.290 nan 0.000 0.547 25 G N -0.140 108.626 108.800 -0.057 0.000 2.744 25 G HA2 0.127 4.088 3.960 0.001 0.000 0.211 25 G HA3 0.127 4.088 3.960 0.001 0.000 0.211 25 G C 1.473 176.330 174.900 -0.071 0.000 1.146 25 G CA 0.902 45.965 45.100 -0.061 0.000 0.787 25 G HN 0.449 nan 8.290 nan 0.000 0.534 26 E N 1.263 121.419 120.200 -0.073 0.000 2.072 26 E HA 0.119 4.469 4.350 0.001 0.000 0.190 26 E C 2.582 179.107 176.600 -0.126 0.000 0.982 26 E CA 1.347 57.689 56.400 -0.097 0.000 0.803 26 E CB -0.332 29.325 29.700 -0.072 0.000 0.755 26 E HN 0.217 nan 8.360 nan 0.000 0.453 27 A N 0.453 123.205 122.820 -0.112 0.000 1.854 27 A HA -0.054 4.267 4.320 0.001 0.000 0.214 27 A C 2.178 179.715 177.584 -0.079 0.000 1.192 27 A CA 1.330 53.303 52.037 -0.106 0.000 0.611 27 A CB -0.862 18.076 19.000 -0.104 0.000 0.832 27 A HN 0.370 nan 8.150 nan 0.000 0.442 28 L N 0.288 121.470 121.223 -0.067 0.000 2.046 28 L HA -0.027 4.314 4.340 0.001 0.000 0.208 28 L C 2.339 179.153 176.870 -0.093 0.000 1.077 28 L CA 2.343 57.144 54.840 -0.065 0.000 0.747 28 L CB -0.969 41.067 42.059 -0.038 0.000 0.896 28 L HN 0.303 nan 8.230 nan 0.000 0.432 29 G N -1.049 107.697 108.800 -0.089 0.000 2.408 29 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 29 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 29 G C 1.772 176.609 174.900 -0.106 0.000 1.150 29 G CA 0.629 45.674 45.100 -0.091 0.000 0.776 29 G HN 0.370 nan 8.290 nan 0.000 0.542 30 R N -0.630 119.799 120.500 -0.119 0.000 2.092 30 R HA 0.018 4.359 4.340 0.001 0.000 0.231 30 R C 2.467 178.679 176.300 -0.148 0.000 1.119 30 R CA 1.009 57.021 56.100 -0.146 0.000 0.970 30 R CB -0.478 29.726 30.300 -0.160 0.000 0.864 30 R HN 0.380 nan 8.270 nan 0.000 0.440 31 L N 0.967 122.145 121.223 -0.075 0.000 2.013 31 L HA -0.195 4.146 4.340 0.001 0.000 0.212 31 L C 1.804 178.634 176.870 -0.067 0.000 1.073 31 L CA 1.791 56.639 54.840 0.013 0.000 0.753 31 L CB -0.492 41.593 42.059 0.045 0.000 0.890 31 L HN 0.067 nan 8.230 nan 0.000 0.432 32 L N -1.113 120.053 121.223 -0.096 0.000 2.131 32 L HA -0.116 4.225 4.340 0.001 0.000 0.210 32 L C 2.361 179.153 176.870 -0.130 0.000 1.092 32 L CA 1.305 56.089 54.840 -0.094 0.000 0.759 32 L CB -0.852 41.159 42.059 -0.080 0.000 0.903 32 L HN 0.176 nan 8.230 nan 0.000 0.435 33 V N -2.371 117.449 119.914 -0.158 0.000 3.174 33 V HA -0.028 4.092 4.120 0.001 0.000 0.254 33 V C 2.047 177.983 176.094 -0.264 0.000 1.120 33 V CA 0.598 62.796 62.300 -0.170 0.000 1.114 33 V CB 0.416 32.156 31.823 -0.138 0.000 0.756 33 V HN 0.179 nan 8.190 nan 0.000 0.467 34 V N -1.662 118.003 119.914 -0.415 0.000 2.825 34 V HA 0.075 4.196 4.120 0.001 0.000 0.246 34 V C 0.552 176.053 176.094 -0.988 0.000 1.068 34 V CA 0.833 62.713 62.300 -0.700 0.000 1.088 34 V CB -0.286 30.983 31.823 -0.924 0.000 0.733 34 V HN 0.573 nan 8.190 nan 0.000 0.468 35 Y N -0.511 119.523 120.300 -0.443 0.000 2.837 35 Y HA 0.421 4.973 4.550 0.003 0.000 0.356 35 Y C -1.898 173.330 175.900 -1.120 0.000 1.035 35 Y CA -3.202 54.256 58.100 -1.069 0.000 1.165 35 Y CB 0.287 38.234 38.460 -0.854 0.000 1.147 35 Y HN 0.135 nan 8.280 nan 0.000 0.628 36 P HA -0.249 nan 4.420 nan 0.000 0.218 36 P C 1.331 178.584 177.300 -0.078 0.000 1.154 36 P CA 2.475 65.438 63.100 -0.228 0.000 0.872 36 P CB -0.040 31.647 31.700 -0.022 0.000 0.790 37 W N -0.241 121.153 121.300 0.157 0.000 2.364 37 W HA -0.181 4.480 4.660 0.002 0.000 0.281 37 W C 1.772 178.435 176.519 0.240 0.000 1.219 37 W CA 1.645 59.080 57.345 0.151 0.000 1.220 37 W CB -2.751 26.791 29.460 0.138 0.000 1.127 37 W HN -0.024 nan 8.180 nan 0.000 0.556 38 T N -1.452 113.138 114.554 0.060 0.000 2.977 38 T HA -0.201 4.149 4.350 0.001 0.000 0.271 38 T C 1.528 176.549 174.700 0.534 0.000 1.105 38 T CA 1.574 63.920 62.100 0.409 0.000 1.116 38 T CB -0.569 68.418 68.868 0.198 0.000 0.878 38 T HN 0.499 nan 8.240 nan 0.000 0.509 39 Q N 1.111 121.078 119.800 0.277 0.000 2.291 39 Q HA -0.081 4.260 4.340 0.001 0.000 0.205 39 Q C 2.426 178.520 176.000 0.156 0.000 0.970 39 Q CA 1.197 57.149 55.803 0.249 0.000 0.876 39 Q CB -0.283 28.525 28.738 0.116 0.000 0.935 39 Q HN 0.796 nan 8.270 nan 0.000 0.455 40 R N -0.420 120.101 120.500 0.035 0.000 2.328 40 R HA -0.082 4.259 4.340 0.001 0.000 0.207 40 R C 0.858 176.916 176.300 -0.404 0.000 1.056 40 R CA 1.071 57.048 56.100 -0.206 0.000 1.016 40 R CB -0.167 29.949 30.300 -0.306 0.000 0.872 40 R HN 0.149 nan 8.270 nan 0.000 0.471 41 F N -0.706 119.148 119.950 -0.159 0.000 2.656 41 F HA 0.261 4.789 4.527 0.001 0.000 0.291 41 F C 0.655 175.967 175.800 -0.813 0.000 1.122 41 F CA -0.042 57.674 58.000 -0.473 0.000 1.427 41 F CB 0.336 38.955 39.000 -0.635 0.000 1.125 41 F HN -0.098 nan 8.300 nan 0.000 0.583 42 F N -0.025 119.811 119.950 -0.190 0.000 2.684 42 F HA 0.233 4.760 4.527 0.000 0.000 0.298 42 F C 1.423 176.872 175.800 -0.585 0.000 1.120 42 F CA -0.409 57.180 58.000 -0.685 0.000 1.332 42 F CB -0.663 37.804 39.000 -0.888 0.000 0.986 42 F HN -0.055 nan 8.300 nan 0.000 0.524 43 E N 0.169 120.268 120.200 -0.168 0.000 2.209 43 E HA -0.168 4.183 4.350 0.001 0.000 0.196 43 E C 1.961 178.545 176.600 -0.026 0.000 0.993 43 E CA 1.292 57.655 56.400 -0.061 0.000 0.819 43 E CB -0.105 29.564 29.700 -0.051 0.000 0.745 43 E HN 0.300 nan 8.360 nan 0.000 0.477 44 S N 0.640 116.281 115.700 -0.099 0.000 2.441 44 S HA -0.182 4.289 4.470 0.001 0.000 0.242 44 S C 1.386 176.169 174.600 0.305 0.000 1.018 44 S CA 0.960 59.190 58.200 0.049 0.000 0.988 44 S CB -0.238 62.973 63.200 0.018 0.000 0.778 44 S HN 0.222 nan 8.310 nan 0.000 0.498 45 F N 0.992 120.989 119.950 0.078 0.000 2.074 45 F HA 0.363 4.889 4.527 -0.001 0.000 0.290 45 F C 2.062 177.888 175.800 0.044 0.000 1.118 45 F CA 0.461 58.500 58.000 0.064 0.000 1.199 45 F CB -1.297 37.749 39.000 0.077 0.000 1.012 45 F HN 0.386 nan 8.300 nan 0.000 0.472 46 G N -0.805 108.145 108.800 0.249 0.000 2.251 46 G HA2 -0.050 3.911 3.960 0.001 0.000 0.058 46 G HA3 -0.050 3.911 3.960 0.001 0.000 0.058 46 G C -1.452 173.509 174.900 0.102 0.000 0.922 46 G CA -0.348 44.834 45.100 0.137 0.000 1.133 46 G HN 0.122 nan 8.290 nan 0.000 0.410 47 D N 1.044 121.492 120.400 0.081 0.000 2.316 47 D HA 0.612 5.253 4.640 0.001 0.000 0.245 47 D C 0.650 176.988 176.300 0.063 0.000 1.171 47 D CA -0.076 53.959 54.000 0.057 0.000 0.856 47 D CB 0.720 41.544 40.800 0.039 0.000 1.090 47 D HN 0.264 nan 8.370 nan 0.000 0.476 48 L N 3.269 124.526 121.223 0.057 0.000 3.288 48 L HA 0.149 4.490 4.340 0.001 0.000 0.293 48 L C 1.574 178.461 176.870 0.029 0.000 1.294 48 L CA -0.189 54.683 54.840 0.052 0.000 1.006 48 L CB 0.235 42.337 42.059 0.072 0.000 1.407 48 L HN 0.391 nan 8.230 nan 0.000 0.592 49 S N -1.434 114.279 115.700 0.022 0.000 2.329 49 S HA -0.036 4.434 4.470 0.001 0.000 0.215 49 S C 1.149 175.751 174.600 0.003 0.000 1.031 49 S CA 0.938 59.147 58.200 0.014 0.000 0.985 49 S CB -0.487 62.721 63.200 0.013 0.000 0.917 49 S HN 0.453 nan 8.310 nan 0.000 0.441 50 T N -0.734 113.820 114.554 -0.000 0.000 2.928 50 T HA 0.527 4.878 4.350 0.001 0.000 0.284 50 T C -2.399 172.291 174.700 -0.018 0.000 1.008 50 T CA -1.953 60.141 62.100 -0.010 0.000 1.057 50 T CB 1.284 70.146 68.868 -0.009 0.000 1.018 50 T HN -0.101 nan 8.240 nan 0.000 0.493 51 P HA -0.060 nan 4.420 nan 0.000 0.217 51 P C 0.550 177.829 177.300 -0.036 0.000 1.148 51 P CA 1.121 64.196 63.100 -0.042 0.000 0.828 51 P CB -0.046 31.624 31.700 -0.051 0.000 0.783 52 D N -0.972 119.412 120.400 -0.027 0.000 2.224 52 D HA -0.075 4.566 4.640 0.001 0.000 0.205 52 D C 1.991 178.280 176.300 -0.018 0.000 0.965 52 D CA 1.104 55.090 54.000 -0.024 0.000 0.852 52 D CB -0.481 40.307 40.800 -0.019 0.000 0.947 52 D HN 0.083 nan 8.370 nan 0.000 0.494 53 A N 0.376 123.188 122.820 -0.012 0.000 1.897 53 A HA -0.085 4.236 4.320 0.001 0.000 0.215 53 A C 2.294 179.877 177.584 -0.002 0.000 1.181 53 A CA 0.864 52.899 52.037 -0.003 0.000 0.620 53 A CB -0.664 18.339 19.000 0.006 0.000 0.821 53 A HN 0.121 nan 8.150 nan 0.000 0.443 54 V N 0.165 120.074 119.914 -0.008 0.000 2.244 54 V HA -0.265 3.856 4.120 0.001 0.000 0.244 54 V C 2.625 178.703 176.094 -0.027 0.000 1.042 54 V CA 1.988 64.283 62.300 -0.009 0.000 1.006 54 V CB -0.789 31.019 31.823 -0.025 0.000 0.641 54 V HN 0.487 nan 8.190 nan 0.000 0.446 55 M N 0.781 120.357 119.600 -0.040 0.000 2.279 55 M HA -0.023 4.458 4.480 0.001 0.000 0.264 55 M C 2.160 178.434 176.300 -0.044 0.000 1.062 55 M CA 1.873 57.143 55.300 -0.050 0.000 1.099 55 M CB -1.726 30.841 32.600 -0.056 0.000 1.394 55 M HN 0.474 nan 8.290 nan 0.000 0.426 56 G N 0.042 108.822 108.800 -0.034 0.000 2.539 56 G HA2 -0.105 3.856 3.960 0.001 0.000 0.215 56 G HA3 -0.105 3.856 3.960 0.001 0.000 0.215 56 G C 0.810 175.690 174.900 -0.033 0.000 1.141 56 G CA -0.217 44.864 45.100 -0.031 0.000 0.806 56 G HN 0.420 nan 8.290 nan 0.000 0.533 57 N N 1.732 120.415 118.700 -0.028 0.000 2.411 57 N HA 0.033 4.774 4.740 0.001 0.000 0.265 57 N C -1.081 174.388 175.510 -0.069 0.000 1.266 57 N CA -1.160 51.872 53.050 -0.031 0.000 0.889 57 N CB 1.830 40.315 38.487 -0.003 0.000 1.069 57 N HN 0.049 nan 8.380 nan 0.000 0.476 58 P HA -0.094 nan 4.420 nan 0.000 0.223 58 P C 0.682 177.887 177.300 -0.159 0.000 1.151 58 P CA 0.841 63.885 63.100 -0.092 0.000 0.787 58 P CB 0.487 32.150 31.700 -0.062 0.000 0.788 59 K N 0.095 120.352 120.400 -0.238 0.000 2.057 59 K HA -0.012 4.309 4.320 0.001 0.000 0.206 59 K C 2.219 178.388 176.600 -0.718 0.000 1.050 59 K CA 0.720 56.708 56.287 -0.498 0.000 0.935 59 K CB -1.437 30.700 32.500 -0.605 0.000 0.715 59 K HN 0.084 nan 8.250 nan 0.000 0.439 60 V N 2.412 122.015 119.914 -0.519 0.000 2.332 60 V HA -0.241 3.879 4.120 0.001 0.000 0.248 60 V C 2.382 178.379 176.094 -0.161 0.000 1.055 60 V CA 1.668 63.794 62.300 -0.291 0.000 1.038 60 V CB -0.329 31.435 31.823 -0.098 0.000 0.651 60 V HN 0.239 nan 8.190 nan 0.000 0.450 61 K N 0.416 120.732 120.400 -0.140 0.000 1.984 61 K HA -0.056 4.264 4.320 0.001 0.000 0.209 61 K C 2.373 178.927 176.600 -0.076 0.000 1.046 61 K CA 1.661 57.894 56.287 -0.090 0.000 0.934 61 K CB -1.060 31.393 32.500 -0.078 0.000 0.717 61 K HN 0.442 nan 8.250 nan 0.000 0.438 62 A N 0.963 123.726 122.820 -0.095 0.000 1.917 62 A HA -0.263 4.058 4.320 0.001 0.000 0.219 62 A C 2.166 179.744 177.584 -0.009 0.000 1.182 62 A CA 2.324 54.326 52.037 -0.059 0.000 0.633 62 A CB -0.801 18.153 19.000 -0.076 0.000 0.819 62 A HN 0.497 nan 8.150 nan 0.000 0.448 63 H N -0.919 118.073 119.070 -0.129 0.000 2.372 63 H HA 0.103 4.660 4.556 0.002 0.000 0.301 63 H C 2.179 177.523 175.328 0.027 0.000 1.065 63 H CA 1.560 57.603 56.048 -0.009 0.000 1.364 63 H CB -0.572 29.222 29.762 0.053 0.000 1.406 63 H HN 0.335 nan 8.280 nan 0.000 0.521 64 G N 0.537 109.340 108.800 0.005 0.000 2.485 64 G HA2 -0.291 3.670 3.960 0.001 0.000 0.221 64 G HA3 -0.291 3.670 3.960 0.001 0.000 0.221 64 G C 1.467 176.335 174.900 -0.052 0.000 1.115 64 G CA 1.012 46.090 45.100 -0.038 0.000 0.751 64 G HN 0.428 nan 8.290 nan 0.000 0.567 65 K N -0.097 120.277 120.400 -0.043 0.000 2.186 65 K HA 0.106 4.427 4.320 0.001 0.000 0.202 65 K C 2.327 178.925 176.600 -0.004 0.000 1.052 65 K CA 0.557 56.835 56.287 -0.016 0.000 0.965 65 K CB -0.023 32.469 32.500 -0.013 0.000 0.746 65 K HN 0.155 nan 8.250 nan 0.000 0.457 66 K N 1.063 121.435 120.400 -0.047 0.000 2.148 66 K HA -0.072 4.249 4.320 0.001 0.000 0.204 66 K C 1.861 178.448 176.600 -0.021 0.000 1.050 66 K CA 0.778 57.045 56.287 -0.034 0.000 0.942 66 K CB 0.220 32.679 32.500 -0.069 0.000 0.724 66 K HN -0.060 nan 8.250 nan 0.000 0.446 67 V N 1.169 121.036 119.914 -0.078 0.000 2.407 67 V HA -0.173 3.948 4.120 0.001 0.000 0.245 67 V C 2.057 178.231 176.094 0.133 0.000 1.041 67 V CA 0.996 63.301 62.300 0.009 0.000 1.040 67 V CB -0.173 31.620 31.823 -0.051 0.000 0.671 67 V HN 0.325 nan 8.190 nan 0.000 0.455 68 L N 0.800 122.089 121.223 0.111 0.000 2.551 68 L HA 0.047 4.388 4.340 0.001 0.000 0.228 68 L C 2.275 179.344 176.870 0.332 0.000 1.153 68 L CA 1.702 56.672 54.840 0.217 0.000 0.851 68 L CB -1.487 40.654 42.059 0.137 0.000 0.959 68 L HN 0.455 nan 8.230 nan 0.000 0.451 69 G N -0.840 108.093 108.800 0.223 0.000 2.411 69 G HA2 -0.083 3.878 3.960 0.001 0.000 0.213 69 G HA3 -0.083 3.878 3.960 0.001 0.000 0.213 69 G C 1.711 176.736 174.900 0.209 0.000 1.166 69 G CA 0.625 45.847 45.100 0.203 0.000 0.802 69 G HN 0.406 nan 8.290 nan 0.000 0.533 70 A N 0.278 123.222 122.820 0.207 0.000 1.972 70 A HA 0.091 4.412 4.320 0.001 0.000 0.219 70 A C 2.117 179.866 177.584 0.277 0.000 1.169 70 A CA 1.291 53.440 52.037 0.187 0.000 0.635 70 A CB -0.516 18.625 19.000 0.236 0.000 0.810 70 A HN 0.330 nan 8.150 nan 0.000 0.446 71 F N 0.987 121.062 119.950 0.208 0.000 2.102 71 F HA -0.150 4.378 4.527 0.002 0.000 0.298 71 F C 2.684 178.523 175.800 0.065 0.000 1.105 71 F CA 1.972 60.081 58.000 0.181 0.000 1.239 71 F CB -0.226 38.866 39.000 0.154 0.000 0.991 71 F HN 0.199 nan 8.300 nan 0.000 0.474 72 S N -0.449 115.457 115.700 0.343 0.000 2.382 72 S HA -0.239 4.232 4.470 0.001 0.000 0.228 72 S C 1.567 176.177 174.600 0.016 0.000 1.027 72 S CA 1.632 59.959 58.200 0.212 0.000 0.991 72 S CB -0.500 62.953 63.200 0.422 0.000 0.823 72 S HN 0.457 nan 8.310 nan 0.000 0.469 73 D N 0.556 120.972 120.400 0.026 0.000 2.144 73 D HA -0.000 4.641 4.640 0.001 0.000 0.200 73 D C 2.050 178.273 176.300 -0.127 0.000 0.978 73 D CA 1.066 55.035 54.000 -0.052 0.000 0.833 73 D CB -0.345 40.445 40.800 -0.018 0.000 0.961 73 D HN 0.401 nan 8.370 nan 0.000 0.470 74 G N -0.090 108.634 108.800 -0.125 0.000 2.448 74 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 74 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 74 G C 1.492 176.303 174.900 -0.148 0.000 1.127 74 G CA 0.249 45.311 45.100 -0.062 0.000 0.766 74 G HN 0.268 nan 8.290 nan 0.000 0.552 75 L N 0.453 121.515 121.223 -0.270 0.000 2.291 75 L HA 0.106 4.447 4.340 0.001 0.000 0.214 75 L C 3.128 179.831 176.870 -0.278 0.000 1.120 75 L CA 0.681 55.334 54.840 -0.311 0.000 0.799 75 L CB -0.055 41.765 42.059 -0.400 0.000 0.925 75 L HN 0.283 nan 8.230 nan 0.000 0.446 76 A N -0.922 121.664 122.820 -0.390 0.000 2.021 76 A HA -0.075 4.246 4.320 0.001 0.000 0.216 76 A C 0.620 177.852 177.584 -0.587 0.000 1.163 76 A CA 0.696 52.418 52.037 -0.526 0.000 0.676 76 A CB -0.497 18.078 19.000 -0.709 0.000 0.818 76 A HN 0.548 nan 8.150 nan 0.000 0.453 77 H N -1.233 117.779 119.070 -0.096 0.000 2.429 77 H HA 0.383 4.940 4.556 0.001 0.000 0.237 77 H C 0.564 175.845 175.328 -0.079 0.000 1.378 77 H CA -0.636 55.362 56.048 -0.083 0.000 1.170 77 H CB 0.413 30.117 29.762 -0.096 0.000 1.671 77 H HN 0.163 nan 8.280 nan 0.000 0.541 78 L N 1.331 122.525 121.223 -0.048 0.000 2.187 78 L HA -0.138 4.203 4.340 0.001 0.000 0.213 78 L C 0.778 177.627 176.870 -0.035 0.000 1.100 78 L CA 1.679 56.477 54.840 -0.071 0.000 0.765 78 L CB -0.154 41.834 42.059 -0.118 0.000 0.904 78 L HN 0.605 nan 8.230 nan 0.000 0.437 79 D N -2.659 117.735 120.400 -0.010 0.000 2.738 79 D HA 0.183 4.824 4.640 0.001 0.000 0.246 79 D C -0.003 176.300 176.300 0.005 0.000 1.270 79 D CA -0.077 53.920 54.000 -0.005 0.000 0.833 79 D CB -0.346 40.452 40.800 -0.004 0.000 1.040 79 D HN 0.180 nan 8.370 nan 0.000 0.487 80 N N 0.272 118.982 118.700 0.017 0.000 3.565 80 N HA 0.007 4.748 4.740 0.001 0.000 0.139 80 N C -0.305 175.226 175.510 0.035 0.000 1.179 80 N CA -0.100 52.956 53.050 0.009 0.000 1.876 80 N CB -0.360 38.125 38.487 -0.003 0.000 1.640 80 N HN 0.106 nan 8.380 nan 0.000 0.702 81 L N 0.268 121.535 121.223 0.074 0.000 2.418 81 L HA 0.148 4.489 4.340 0.001 0.000 0.218 81 L C 1.908 178.927 176.870 0.248 0.000 1.125 81 L CA 0.543 55.522 54.840 0.231 0.000 0.835 81 L CB -0.064 42.131 42.059 0.226 0.000 0.953 81 L HN 0.249 nan 8.230 nan 0.000 0.454 82 K N 0.525 120.969 120.400 0.073 0.000 2.097 82 K HA -0.076 4.245 4.320 0.001 0.000 0.206 82 K C 2.160 178.817 176.600 0.096 0.000 1.049 82 K CA 1.355 57.665 56.287 0.039 0.000 0.933 82 K CB -0.326 32.086 32.500 -0.148 0.000 0.717 82 K HN 0.371 nan 8.250 nan 0.000 0.442 83 G N 0.293 109.110 108.800 0.028 0.000 2.408 83 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 83 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 83 G C 1.426 176.280 174.900 -0.077 0.000 1.156 83 G CA 0.722 45.813 45.100 -0.015 0.000 0.793 83 G HN 0.175 nan 8.290 nan 0.000 0.535 84 T N 0.829 115.293 114.554 -0.149 0.000 2.904 84 T HA 0.011 4.362 4.350 0.001 0.000 0.267 84 T C 1.253 175.702 174.700 -0.417 0.000 1.059 84 T CA 0.604 62.493 62.100 -0.351 0.000 1.137 84 T CB -0.213 68.373 68.868 -0.470 0.000 0.879 84 T HN 0.236 nan 8.240 nan 0.000 0.467 85 F N 0.501 120.444 119.950 -0.011 0.000 2.684 85 F HA 0.573 5.101 4.527 0.001 0.000 0.298 85 F C 1.807 177.638 175.800 0.052 0.000 1.120 85 F CA -0.832 57.174 58.000 0.010 0.000 1.332 85 F CB -0.307 38.681 39.000 -0.020 0.000 0.986 85 F HN 0.075 nan 8.300 nan 0.000 0.524 86 A N -0.072 122.844 122.820 0.159 0.000 1.872 86 A HA -0.105 4.216 4.320 0.001 0.000 0.214 86 A C 2.270 179.924 177.584 0.116 0.000 1.187 86 A CA 2.200 54.325 52.037 0.148 0.000 0.614 86 A CB -0.932 18.127 19.000 0.098 0.000 0.826 86 A HN 0.299 nan 8.150 nan 0.000 0.442 87 T N 0.260 114.861 114.554 0.078 0.000 2.674 87 T HA -0.121 4.230 4.350 0.001 0.000 0.265 87 T C 1.779 176.545 174.700 0.110 0.000 1.039 87 T CA 1.526 63.665 62.100 0.065 0.000 1.150 87 T CB -0.382 68.507 68.868 0.035 0.000 0.864 87 T HN 0.180 nan 8.240 nan 0.000 0.427 88 L N 1.200 122.519 121.223 0.161 0.000 2.131 88 L HA -0.015 4.326 4.340 0.001 0.000 0.210 88 L C 2.715 179.792 176.870 0.344 0.000 1.092 88 L CA 1.338 56.338 54.840 0.266 0.000 0.759 88 L CB -0.839 41.406 42.059 0.310 0.000 0.903 88 L HN 0.229 nan 8.230 nan 0.000 0.435 89 S N -1.200 114.659 115.700 0.266 0.000 2.423 89 S HA -0.152 4.318 4.470 0.001 0.000 0.231 89 S C 1.860 176.566 174.600 0.177 0.000 1.014 89 S CA 1.163 59.533 58.200 0.284 0.000 0.965 89 S CB -0.084 63.286 63.200 0.284 0.000 0.785 89 S HN 0.551 nan 8.310 nan 0.000 0.495 90 E N 0.202 120.467 120.200 0.108 0.000 2.112 90 E HA -0.052 4.299 4.350 0.001 0.000 0.190 90 E C 1.993 178.592 176.600 -0.001 0.000 0.979 90 E CA 0.883 57.297 56.400 0.024 0.000 0.814 90 E CB -0.190 29.518 29.700 0.014 0.000 0.762 90 E HN 0.420 nan 8.360 nan 0.000 0.460 91 L N 0.664 121.912 121.223 0.042 0.000 1.994 91 L HA -0.177 4.164 4.340 0.001 0.000 0.208 91 L C 1.887 178.702 176.870 -0.092 0.000 1.071 91 L CA 2.059 56.880 54.840 -0.031 0.000 0.745 91 L CB -0.485 41.556 42.059 -0.030 0.000 0.892 91 L HN 0.067 nan 8.230 nan 0.000 0.431 92 H N -1.964 117.132 119.070 0.043 0.000 2.456 92 H HA -0.144 4.412 4.556 0.001 0.000 0.296 92 H C 2.319 177.645 175.328 -0.003 0.000 1.079 92 H CA 1.656 57.771 56.048 0.112 0.000 1.322 92 H CB -0.373 29.591 29.762 0.336 0.000 1.388 92 H HN 0.576 nan 8.280 nan 0.000 0.538 93 C N 0.094 119.278 119.300 -0.193 0.000 2.631 93 C HA -0.063 4.398 4.460 0.001 0.000 0.283 93 C C 2.317 177.114 174.990 -0.320 0.000 1.295 93 C CA 0.740 59.400 59.018 -0.596 0.000 1.697 93 C CB -0.387 26.660 27.740 -1.156 0.000 2.128 93 C HN 0.526 nan 8.230 nan 0.000 0.503 94 D N 0.731 120.985 120.400 -0.243 0.000 2.097 94 D HA -0.072 4.568 4.640 0.001 0.000 0.197 94 D C 2.213 178.287 176.300 -0.377 0.000 0.984 94 D CA 1.217 55.094 54.000 -0.204 0.000 0.826 94 D CB -0.297 40.467 40.800 -0.060 0.000 0.973 94 D HN 0.500 nan 8.370 nan 0.000 0.460 95 K N 0.457 120.668 120.400 -0.315 0.000 2.078 95 K HA 0.131 4.452 4.320 0.001 0.000 0.203 95 K C 2.418 178.775 176.600 -0.405 0.000 1.043 95 K CA 0.286 56.388 56.287 -0.309 0.000 0.960 95 K CB -0.574 31.828 32.500 -0.163 0.000 0.761 95 K HN 0.198 nan 8.250 nan 0.000 0.448 96 L N 0.294 121.338 121.223 -0.297 0.000 2.270 96 L HA 0.058 4.398 4.340 0.001 0.000 0.210 96 L C -0.185 176.708 176.870 0.039 0.000 1.104 96 L CA 0.200 54.964 54.840 -0.126 0.000 0.804 96 L CB -0.656 41.343 42.059 -0.100 0.000 0.937 96 L HN 0.340 nan 8.230 nan 0.000 0.450 97 H N -0.651 118.486 119.070 0.112 0.000 2.748 97 H HA -0.095 4.462 4.556 0.001 0.000 0.322 97 H C -0.536 174.944 175.328 0.254 0.000 1.208 97 H CA 0.096 56.235 56.048 0.153 0.000 1.151 97 H CB -2.026 27.806 29.762 0.117 0.000 1.505 97 H HN 0.060 nan 8.280 nan 0.000 0.429 98 V N 1.442 121.556 119.914 0.334 0.000 2.370 98 V HA 0.064 4.185 4.120 0.001 0.000 0.279 98 V C 0.945 177.097 176.094 0.097 0.000 1.029 98 V CA -0.680 61.736 62.300 0.192 0.000 0.870 98 V CB 2.003 33.884 31.823 0.097 0.000 0.984 98 V HN 0.325 nan 8.190 nan 0.000 0.451 99 D N 7.195 127.602 120.400 0.012 0.000 2.434 99 D HA 0.083 4.724 4.640 0.001 0.000 0.252 99 D C -1.564 174.444 176.300 -0.488 0.000 1.185 99 D CA -1.564 52.350 54.000 -0.143 0.000 0.886 99 D CB 1.897 42.663 40.800 -0.058 0.000 1.148 99 D HN 0.229 nan 8.370 nan 0.000 0.483 100 P HA -0.142 nan 4.420 nan 0.000 0.220 100 P C 0.772 177.554 177.300 -0.864 0.000 1.144 100 P CA 0.863 63.100 63.100 -1.438 0.000 0.800 100 P CB 0.293 31.363 31.700 -1.051 0.000 0.772 101 E N -1.060 118.872 120.200 -0.446 0.000 2.463 101 E HA -0.119 4.232 4.350 0.001 0.000 0.201 101 E C 1.500 178.010 176.600 -0.149 0.000 1.045 101 E CA 0.665 56.929 56.400 -0.227 0.000 0.872 101 E CB -0.658 28.958 29.700 -0.141 0.000 0.797 101 E HN 0.256 nan 8.360 nan 0.000 0.538 102 N N -0.688 117.894 118.700 -0.196 0.000 2.368 102 N HA -0.062 4.679 4.740 0.001 0.000 0.176 102 N C 0.973 176.540 175.510 0.096 0.000 1.021 102 N CA 0.370 53.403 53.050 -0.029 0.000 0.888 102 N CB -0.074 38.402 38.487 -0.018 0.000 0.995 102 N HN 0.181 nan 8.380 nan 0.000 0.437 103 F N 2.060 121.970 119.950 -0.067 0.000 2.225 103 F HA -0.121 4.406 4.527 0.001 0.000 0.302 103 F C 2.073 177.841 175.800 -0.054 0.000 1.068 103 F CA 0.857 58.814 58.000 -0.071 0.000 1.327 103 F CB -0.608 38.330 39.000 -0.102 0.000 1.043 103 F HN -0.052 nan 8.300 nan 0.000 0.506 104 R N -0.004 120.574 120.500 0.130 0.000 2.148 104 R HA 0.000 4.341 4.340 0.001 0.000 0.223 104 R C 2.265 178.565 176.300 -0.000 0.000 1.088 104 R CA 0.517 56.648 56.100 0.052 0.000 0.985 104 R CB -0.929 29.379 30.300 0.014 0.000 0.880 104 R HN 0.289 nan 8.270 nan 0.000 0.451 105 L N -0.384 120.803 121.223 -0.060 0.000 2.093 105 L HA -0.089 4.252 4.340 0.001 0.000 0.208 105 L C 1.878 178.737 176.870 -0.018 0.000 1.085 105 L CA 0.608 55.324 54.840 -0.207 0.000 0.755 105 L CB -0.458 41.349 42.059 -0.420 0.000 0.904 105 L HN 0.153 nan 8.230 nan 0.000 0.435 106 L N 0.365 121.613 121.223 0.042 0.000 2.156 106 L HA 0.034 4.375 4.340 0.001 0.000 0.208 106 L C 2.295 179.193 176.870 0.047 0.000 1.095 106 L CA 1.708 56.583 54.840 0.060 0.000 0.770 106 L CB -1.009 41.089 42.059 0.065 0.000 0.914 106 L HN 0.093 nan 8.230 nan 0.000 0.439 107 G N 0.156 108.993 108.800 0.063 0.000 2.421 107 G HA2 -0.293 3.668 3.960 0.001 0.000 0.216 107 G HA3 -0.293 3.668 3.960 0.001 0.000 0.216 107 G C 1.492 176.444 174.900 0.087 0.000 1.171 107 G CA 0.887 46.039 45.100 0.086 0.000 0.775 107 G HN 0.601 nan 8.290 nan 0.000 0.543 108 K N 0.010 120.457 120.400 0.079 0.000 2.296 108 K HA 0.213 4.534 4.320 0.001 0.000 0.200 108 K C 2.094 178.748 176.600 0.090 0.000 1.048 108 K CA 0.682 57.026 56.287 0.095 0.000 0.966 108 K CB -0.158 32.402 32.500 0.099 0.000 0.754 108 K HN 0.186 nan 8.250 nan 0.000 0.466 109 V N 1.585 121.553 119.914 0.091 0.000 2.407 109 V HA -0.167 3.953 4.120 0.001 0.000 0.245 109 V C 2.150 178.226 176.094 -0.031 0.000 1.041 109 V CA 1.040 63.371 62.300 0.052 0.000 1.040 109 V CB -0.258 31.619 31.823 0.089 0.000 0.671 109 V HN 0.263 nan 8.190 nan 0.000 0.455 110 L N 0.047 121.250 121.223 -0.033 0.000 2.017 110 L HA -0.103 4.238 4.340 0.001 0.000 0.208 110 L C 2.376 179.192 176.870 -0.090 0.000 1.073 110 L CA 1.922 56.711 54.840 -0.086 0.000 0.745 110 L CB -0.647 41.335 42.059 -0.128 0.000 0.894 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -0.976 118.929 119.914 -0.013 0.000 2.287 111 V HA -0.390 3.731 4.120 0.001 0.000 0.248 111 V C 2.685 178.683 176.094 -0.159 0.000 1.053 111 V CA 2.006 64.301 62.300 -0.009 0.000 1.027 111 V CB -0.913 31.014 31.823 0.174 0.000 0.646 111 V HN 0.656 nan 8.190 nan 0.000 0.447 112 C N -0.779 118.467 119.300 -0.089 0.000 2.411 112 C HA -0.110 4.351 4.460 0.001 0.000 0.279 112 C C 2.735 177.588 174.990 -0.228 0.000 1.288 112 C CA 0.894 59.843 59.018 -0.115 0.000 1.764 112 C CB -0.888 26.811 27.740 -0.068 0.000 1.974 112 C HN 0.462 nan 8.230 nan 0.000 0.498 113 V N 0.795 120.543 119.914 -0.277 0.000 2.358 113 V HA -0.189 3.932 4.120 0.001 0.000 0.246 113 V C 2.331 178.165 176.094 -0.434 0.000 1.047 113 V CA 1.703 63.765 62.300 -0.397 0.000 1.035 113 V CB -0.562 31.065 31.823 -0.327 0.000 0.658 113 V HN 0.548 nan 8.190 nan 0.000 0.452 114 L N 0.083 121.046 121.223 -0.434 0.000 2.131 114 L HA -0.169 4.171 4.340 0.001 0.000 0.210 114 L C 2.668 179.116 176.870 -0.704 0.000 1.092 114 L CA 1.555 56.082 54.840 -0.523 0.000 0.759 114 L CB -0.803 40.777 42.059 -0.798 0.000 0.903 114 L HN 0.390 nan 8.230 nan 0.000 0.435 115 A N -1.100 121.252 122.820 -0.781 0.000 1.897 115 A HA -0.228 4.093 4.320 0.001 0.000 0.215 115 A C 2.289 179.801 177.584 -0.120 0.000 1.181 115 A CA 1.203 53.016 52.037 -0.374 0.000 0.620 115 A CB -0.776 18.162 19.000 -0.105 0.000 0.821 115 A HN 0.454 nan 8.150 nan 0.000 0.443 116 H N -0.940 117.955 119.070 -0.291 0.000 2.357 116 H HA -0.132 4.425 4.556 0.002 0.000 0.301 116 H C 1.116 176.311 175.328 -0.223 0.000 1.082 116 H CA 1.750 57.639 56.048 -0.265 0.000 1.342 116 H CB -0.101 29.420 29.762 -0.402 0.000 1.389 116 H HN 0.524 nan 8.280 nan 0.000 0.511 117 H N -1.251 117.673 119.070 -0.243 0.000 2.533 117 H HA 0.057 4.614 4.556 0.001 0.000 0.271 117 H C 0.438 175.280 175.328 -0.810 0.000 1.000 117 H CA 0.244 55.975 56.048 -0.529 0.000 1.149 117 H CB 0.036 29.401 29.762 -0.660 0.000 1.375 117 H HN 0.352 nan 8.280 nan 0.000 0.582 118 F N -1.809 118.137 119.950 -0.006 0.000 2.883 118 F HA 0.266 4.794 4.527 0.003 0.000 0.351 118 F C 1.999 177.828 175.800 0.047 0.000 0.970 118 F CA 0.331 58.346 58.000 0.025 0.000 1.130 118 F CB 0.084 39.122 39.000 0.064 0.000 1.015 118 F HN 0.229 nan 8.300 nan 0.000 0.585 119 G N 1.938 110.843 108.800 0.176 0.000 2.698 119 G HA2 -0.533 3.428 3.960 0.001 0.000 0.337 119 G HA3 -0.533 3.428 3.960 0.001 0.000 0.337 119 G C 1.496 176.509 174.900 0.188 0.000 1.286 119 G CA 1.251 46.432 45.100 0.135 0.000 1.000 119 G HN 0.408 nan 8.290 nan 0.000 0.547 120 K N 0.735 121.211 120.400 0.126 0.000 2.097 120 K HA -0.279 4.041 4.320 0.001 0.000 0.214 120 K C 2.421 179.096 176.600 0.124 0.000 1.052 120 K CA 2.670 59.021 56.287 0.106 0.000 0.932 120 K CB -0.431 32.114 32.500 0.074 0.000 0.716 120 K HN 0.746 nan 8.250 nan 0.000 0.455 121 E N -0.399 119.896 120.200 0.159 0.000 2.085 121 E HA -0.197 4.154 4.350 0.001 0.000 0.194 121 E C 0.880 177.561 176.600 0.135 0.000 0.994 121 E CA 0.784 57.260 56.400 0.126 0.000 0.801 121 E CB -0.239 29.538 29.700 0.128 0.000 0.743 121 E HN 0.287 nan 8.360 nan 0.000 0.453 122 F N 3.372 123.358 119.950 0.060 0.000 2.626 122 F HA -0.002 4.527 4.527 0.002 0.000 0.374 122 F C 0.599 176.430 175.800 0.050 0.000 1.184 122 F CA -0.196 57.834 58.000 0.049 0.000 1.339 122 F CB -0.835 38.233 39.000 0.115 0.000 1.730 122 F HN -0.172 nan 8.300 nan 0.000 0.650 123 T N 0.867 115.373 114.554 -0.081 0.000 2.734 123 T HA 0.095 4.446 4.350 0.001 0.000 0.314 123 T C -1.448 173.143 174.700 -0.180 0.000 1.057 123 T CA -1.177 60.873 62.100 -0.084 0.000 1.047 123 T CB 0.744 69.582 68.868 -0.051 0.000 0.991 123 T HN 0.137 nan 8.240 nan 0.000 0.540 124 P HA 0.013 nan 4.420 nan 0.000 0.215 124 P C -1.447 175.782 177.300 -0.117 0.000 1.153 124 P CA 1.134 64.176 63.100 -0.097 0.000 0.853 124 P CB -1.038 30.638 31.700 -0.041 0.000 0.788 125 P HA -0.077 nan 4.420 nan 0.000 0.221 125 P C 1.350 178.585 177.300 -0.109 0.000 1.150 125 P CA 0.958 64.008 63.100 -0.084 0.000 0.800 125 P CB -0.310 31.354 31.700 -0.060 0.000 0.787 126 V N -0.180 119.632 119.914 -0.171 0.000 2.323 126 V HA -0.255 3.866 4.120 0.001 0.000 0.244 126 V C 2.649 178.620 176.094 -0.205 0.000 1.041 126 V CA 1.759 63.958 62.300 -0.168 0.000 1.025 126 V CB -1.383 30.287 31.823 -0.256 0.000 0.656 126 V HN 0.150 nan 8.190 nan 0.000 0.451 127 Q N 0.486 119.979 119.800 -0.512 0.000 2.096 127 Q HA -0.303 4.038 4.340 0.001 0.000 0.208 127 Q C 2.249 178.243 176.000 -0.011 0.000 0.993 127 Q CA 2.575 58.159 55.803 -0.364 0.000 0.862 127 Q CB -0.381 28.198 28.738 -0.266 0.000 0.915 127 Q HN 0.612 nan 8.270 nan 0.000 0.416 128 A N 0.831 123.624 122.820 -0.046 0.000 1.873 128 A HA -0.205 4.116 4.320 0.001 0.000 0.218 128 A C 2.343 179.918 177.584 -0.014 0.000 1.193 128 A CA 2.178 54.206 52.037 -0.014 0.000 0.629 128 A CB -1.278 17.700 19.000 -0.036 0.000 0.826 128 A HN 0.629 nan 8.150 nan 0.000 0.447 129 A N -2.110 120.682 122.820 -0.046 0.000 1.972 129 A HA -0.080 4.240 4.320 0.001 0.000 0.219 129 A C 2.079 179.566 177.584 -0.162 0.000 1.169 129 A CA 1.628 53.594 52.037 -0.117 0.000 0.635 129 A CB -0.702 18.207 19.000 -0.151 0.000 0.810 129 A HN 0.617 nan 8.150 nan 0.000 0.446 130 Y N -0.172 120.138 120.300 0.017 0.000 2.243 130 Y HA -0.152 4.399 4.550 0.002 0.000 0.293 130 Y C 2.795 178.752 175.900 0.095 0.000 1.124 130 Y CA 1.585 59.747 58.100 0.104 0.000 1.159 130 Y CB -0.074 38.535 38.460 0.248 0.000 1.008 130 Y HN 0.283 nan 8.280 nan 0.000 0.527 131 Q N 0.730 120.647 119.800 0.195 0.000 2.112 131 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 131 Q C 1.987 178.025 176.000 0.064 0.000 0.987 131 Q CA 1.582 57.464 55.803 0.133 0.000 0.858 131 Q CB -0.374 28.419 28.738 0.093 0.000 0.905 131 Q HN 0.519 nan 8.270 nan 0.000 0.420 132 K N -0.014 120.391 120.400 0.009 0.000 2.057 132 K HA -0.083 4.238 4.320 0.001 0.000 0.207 132 K C 2.244 178.808 176.600 -0.059 0.000 1.049 132 K CA 1.295 57.560 56.287 -0.036 0.000 0.931 132 K CB -0.147 32.307 32.500 -0.077 0.000 0.714 132 K HN 0.011 nan 8.250 nan 0.000 0.440 133 V N 1.667 121.527 119.914 -0.091 0.000 2.295 133 V HA -0.220 3.901 4.120 0.001 0.000 0.246 133 V C 2.465 178.507 176.094 -0.087 0.000 1.049 133 V CA 1.913 64.128 62.300 -0.141 0.000 1.024 133 V CB -0.549 31.122 31.823 -0.254 0.000 0.648 133 V HN 0.263 nan 8.190 nan 0.000 0.447 134 V N -0.595 119.356 119.914 0.061 0.000 2.427 134 V HA -0.100 4.021 4.120 0.001 0.000 0.248 134 V C 2.438 178.540 176.094 0.014 0.000 1.051 134 V CA 1.890 64.258 62.300 0.114 0.000 1.048 134 V CB -1.181 30.776 31.823 0.223 0.000 0.666 134 V HN 0.374 nan 8.190 nan 0.000 0.456 135 A N 1.257 124.082 122.820 0.009 0.000 1.930 135 A HA 0.088 4.409 4.320 0.001 0.000 0.217 135 A C 2.379 179.934 177.584 -0.048 0.000 1.175 135 A CA 1.825 53.858 52.037 -0.007 0.000 0.627 135 A CB -1.445 17.557 19.000 0.004 0.000 0.815 135 A HN 0.729 nan 8.150 nan 0.000 0.443 136 G N -0.782 107.971 108.800 -0.079 0.000 2.408 136 G HA2 -0.041 3.920 3.960 0.001 0.000 0.217 136 G HA3 -0.041 3.920 3.960 0.001 0.000 0.217 136 G C 1.426 176.220 174.900 -0.177 0.000 1.150 136 G CA 1.174 46.211 45.100 -0.105 0.000 0.776 136 G HN 0.315 nan 8.290 nan 0.000 0.542 137 V N 1.208 120.962 119.914 -0.266 0.000 2.548 137 V HA -0.000 4.120 4.120 0.001 0.000 0.249 137 V C 3.212 179.032 176.094 -0.457 0.000 1.055 137 V CA 1.679 63.661 62.300 -0.530 0.000 1.065 137 V CB -0.392 31.064 31.823 -0.612 0.000 0.681 137 V HN 0.448 nan 8.190 nan 0.000 0.462 138 A N 0.239 122.929 122.820 -0.218 0.000 1.898 138 A HA -0.189 4.132 4.320 0.001 0.000 0.216 138 A C 2.050 179.638 177.584 0.007 0.000 1.181 138 A CA 1.718 53.705 52.037 -0.083 0.000 0.620 138 A CB -0.586 18.441 19.000 0.046 0.000 0.819 138 A HN 0.565 nan 8.150 nan 0.000 0.442 139 N N 0.042 118.727 118.700 -0.026 0.000 2.459 139 N HA -0.031 4.710 4.740 0.001 0.000 0.181 139 N C 1.709 177.237 175.510 0.029 0.000 1.046 139 N CA 1.040 54.100 53.050 0.017 0.000 0.904 139 N CB -0.109 38.374 38.487 -0.007 0.000 0.964 139 N HN 0.514 nan 8.380 nan 0.000 0.444 140 A N 0.746 123.531 122.820 -0.060 0.000 1.935 140 A HA 0.041 4.361 4.320 0.001 0.000 0.214 140 A C 2.103 179.739 177.584 0.087 0.000 1.178 140 A CA 0.405 52.441 52.037 -0.003 0.000 0.640 140 A CB -0.218 18.740 19.000 -0.071 0.000 0.825 140 A HN 0.083 nan 8.150 nan 0.000 0.447 141 L N -0.529 120.643 121.223 -0.085 0.000 2.141 141 L HA -0.044 4.296 4.340 0.001 0.000 0.209 141 L C 2.559 179.685 176.870 0.426 0.000 1.094 141 L CA 1.920 56.724 54.840 -0.060 0.000 0.763 141 L CB -1.183 40.378 42.059 -0.830 0.000 0.908 141 L HN 0.440 nan 8.230 nan 0.000 0.437 142 A N -2.530 120.552 122.820 0.437 0.000 2.251 142 A HA -0.109 4.211 4.320 0.001 0.000 0.209 142 A C 2.027 179.811 177.584 0.334 0.000 1.187 142 A CA 0.045 52.257 52.037 0.292 0.000 0.823 142 A CB -0.811 18.206 19.000 0.028 0.000 0.846 142 A HN 0.463 nan 8.150 nan 0.000 0.486 143 H N 0.162 119.383 119.070 0.253 0.000 2.428 143 H HA 0.017 4.573 4.556 0.001 0.000 0.296 143 H C 0.878 176.342 175.328 0.228 0.000 1.062 143 H CA 1.159 57.326 56.048 0.198 0.000 1.350 143 H CB 0.308 30.150 29.762 0.133 0.000 1.403 143 H HN 0.218 nan 8.280 nan 0.000 0.533 144 K N 0.585 121.073 120.400 0.146 0.000 2.444 144 K HA -0.004 4.317 4.320 0.001 0.000 0.193 144 K C -0.129 176.559 176.600 0.147 0.000 1.024 144 K CA -0.168 56.134 56.287 0.025 0.000 1.077 144 K CB -0.326 32.199 32.500 0.041 0.000 0.833 144 K HN 0.204 nan 8.250 nan 0.000 0.517 145 Y N 1.933 122.310 120.300 0.129 0.000 2.709 145 Y HA -0.112 4.438 4.550 0.001 0.000 0.348 145 Y C 1.268 177.313 175.900 0.241 0.000 1.267 145 Y CA 0.779 58.990 58.100 0.185 0.000 1.486 145 Y CB 0.223 38.742 38.460 0.099 0.000 1.356 145 Y HN 0.355 nan 8.280 nan 0.000 0.639 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496