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 1i21_1_N DATA FIRST_RESID 6 DATA SEQUENCE GFYIRRXEEG DLEQVTETLK VLTTXXXXTP ESFCKLIKYW NEATVWNDNX DATA SEQUENCE XXKIXQYNPX VIVDKRTETV AATGNIIIER KIIHELGLCG HIEDIAVNSK DATA SEQUENCE YQGQGLGKLL IDQLVTIGFD YGCYKIILDC DEKNVKFYEK CGFSNAGVEX DATA SEQUENCE QIRK 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.717 174.900 -0.305 0.000 0.946 6 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 7 F N 0.054 120.068 119.950 0.107 0.000 2.640 7 F HA 0.854 5.381 4.527 0.000 0.000 0.324 7 F C -0.115 175.796 175.800 0.185 0.000 1.077 7 F CA -1.321 56.741 58.000 0.102 0.000 0.965 7 F CB 2.134 41.147 39.000 0.021 0.000 1.351 7 F HN 0.289 nan 8.300 nan 0.000 0.487 8 Y N -0.206 120.219 120.300 0.208 0.000 2.609 8 Y HA 0.744 5.294 4.550 0.000 0.000 0.336 8 Y C -2.037 173.913 175.900 0.082 0.000 1.129 8 Y CA -1.573 56.593 58.100 0.109 0.000 1.040 8 Y CB 1.225 39.725 38.460 0.067 0.000 1.310 8 Y HN 0.640 nan 8.280 nan 0.000 0.460 9 I N 3.902 124.557 120.570 0.141 0.000 2.493 9 I HA 0.714 4.885 4.170 0.000 0.000 0.298 9 I C -0.906 175.280 176.117 0.114 0.000 0.998 9 I CA -0.940 60.370 61.300 0.015 0.000 1.137 9 I CB 1.309 39.324 38.000 0.024 0.000 1.310 9 I HN 1.000 nan 8.210 nan 0.000 0.445 10 R N 5.250 125.775 120.500 0.041 0.000 2.733 10 R HA 0.568 4.908 4.340 0.000 0.000 0.272 10 R C -1.286 175.050 176.300 0.060 0.000 1.029 10 R CA -1.044 55.120 56.100 0.106 0.000 0.888 10 R CB 1.168 31.593 30.300 0.208 0.000 1.251 10 R HN 0.496 nan 8.270 nan 0.000 0.464 14 E N 0.810 121.084 120.200 0.122 0.000 2.147 14 E HA -0.209 4.141 4.350 0.000 0.000 0.199 14 E C 1.514 178.278 176.600 0.274 0.000 1.005 14 E CA 2.007 58.518 56.400 0.186 0.000 0.810 14 E CB -0.259 29.490 29.700 0.081 0.000 0.736 14 E HN 0.637 nan 8.360 nan 0.000 0.460 15 G N -0.129 108.774 108.800 0.171 0.000 2.744 15 G HA2 -0.152 3.808 3.960 0.000 0.000 0.211 15 G HA3 -0.152 3.808 3.960 0.000 0.000 0.211 15 G C 0.838 175.797 174.900 0.098 0.000 1.143 15 G CA 0.464 45.637 45.100 0.121 0.000 0.788 15 G HN 0.226 nan 8.290 nan 0.000 0.534 16 D N 0.281 120.775 120.400 0.157 0.000 2.363 16 D HA -0.040 4.600 4.640 0.000 0.000 0.220 16 D C 2.304 178.558 176.300 -0.077 0.000 0.994 16 D CA -0.121 53.930 54.000 0.086 0.000 0.890 16 D CB 0.224 41.119 40.800 0.159 0.000 0.906 16 D HN 0.225 nan 8.370 nan 0.000 0.530 17 L N 2.413 123.421 121.223 -0.358 0.000 1.976 17 L HA -0.302 4.038 4.340 0.000 0.000 0.223 17 L C 2.365 179.031 176.870 -0.341 0.000 1.081 17 L CA 2.121 56.511 54.840 -0.751 0.000 0.784 17 L CB -0.764 40.666 42.059 -1.048 0.000 0.896 17 L HN 0.019 nan 8.230 nan 0.000 0.438 18 E N -0.441 119.632 120.200 -0.212 0.000 2.070 18 E HA -0.301 4.049 4.350 0.000 0.000 0.197 18 E C 1.928 178.482 176.600 -0.077 0.000 1.004 18 E CA 2.131 58.459 56.400 -0.120 0.000 0.805 18 E CB -0.996 28.660 29.700 -0.074 0.000 0.744 18 E HN 0.773 nan 8.360 nan 0.000 0.451 19 Q N 0.286 120.053 119.800 -0.055 0.000 2.119 19 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 19 Q C 2.546 178.533 176.000 -0.022 0.000 0.972 19 Q CA 1.437 57.226 55.803 -0.024 0.000 0.847 19 Q CB 0.021 28.754 28.738 -0.008 0.000 0.903 19 Q HN 0.210 nan 8.270 nan 0.000 0.433 20 V N 1.091 120.986 119.914 -0.030 0.000 2.358 20 V HA -0.232 3.888 4.120 0.000 0.000 0.246 20 V C 2.744 178.833 176.094 -0.009 0.000 1.047 20 V CA 2.169 64.469 62.300 0.001 0.000 1.035 20 V CB -0.838 31.016 31.823 0.051 0.000 0.658 20 V HN 0.590 nan 8.190 nan 0.000 0.452 21 T N -1.190 113.334 114.554 -0.050 0.000 2.821 21 T HA -0.272 4.078 4.350 0.000 0.000 0.267 21 T C 1.784 176.473 174.700 -0.018 0.000 1.046 21 T CA 1.896 63.975 62.100 -0.036 0.000 1.139 21 T CB -0.379 68.449 68.868 -0.067 0.000 0.871 21 T HN 0.639 nan 8.240 nan 0.000 0.454 22 E N 0.458 120.646 120.200 -0.020 0.000 2.153 22 E HA -0.142 4.208 4.350 0.000 0.000 0.194 22 E C 2.015 178.618 176.600 0.005 0.000 0.988 22 E CA 1.547 57.944 56.400 -0.005 0.000 0.811 22 E CB -0.334 29.366 29.700 0.001 0.000 0.746 22 E HN 0.576 nan 8.360 nan 0.000 0.466 23 T N 0.955 115.512 114.554 0.004 0.000 2.851 23 T HA 0.016 4.366 4.350 0.000 0.000 0.262 23 T C 1.724 176.427 174.700 0.005 0.000 1.043 23 T CA 0.676 62.778 62.100 0.004 0.000 1.140 23 T CB -0.024 68.839 68.868 -0.009 0.000 0.872 23 T HN 0.163 nan 8.240 nan 0.000 0.446 24 L N 0.610 121.839 121.223 0.011 0.000 2.465 24 L HA 0.081 4.422 4.340 0.000 0.000 0.224 24 L C 2.374 179.251 176.870 0.011 0.000 1.145 24 L CA 0.739 55.589 54.840 0.017 0.000 0.834 24 L CB -0.332 41.749 42.059 0.035 0.000 0.944 24 L HN 0.105 nan 8.230 nan 0.000 0.451 25 K N -0.225 120.178 120.400 0.006 0.000 2.504 25 K HA -0.027 4.294 4.320 0.000 0.000 0.195 25 K C 1.877 178.478 176.600 0.001 0.000 1.036 25 K CA 0.463 56.752 56.287 0.004 0.000 0.984 25 K CB 0.236 32.737 32.500 0.001 0.000 0.788 25 K HN 0.168 nan 8.250 nan 0.000 0.488 26 V N 1.180 121.094 119.914 -0.001 0.000 2.667 26 V HA -0.188 3.932 4.120 0.000 0.000 0.252 26 V C 1.919 178.006 176.094 -0.011 0.000 1.065 26 V CA 1.088 63.383 62.300 -0.008 0.000 1.083 26 V CB -0.091 31.726 31.823 -0.011 0.000 0.692 26 V HN 0.210 nan 8.190 nan 0.000 0.468 27 L N -1.288 119.932 121.223 -0.005 0.000 2.145 27 L HA 0.251 4.591 4.340 0.000 0.000 0.201 27 L C 1.218 178.089 176.870 0.002 0.000 1.075 27 L CA 2.501 57.339 54.840 -0.003 0.000 0.773 27 L CB 0.499 42.560 42.059 0.004 0.000 0.936 27 L HN 0.455 nan 8.230 nan 0.000 0.451 28 T N -3.958 110.601 114.554 0.007 0.000 2.644 28 T HA 0.160 4.510 4.350 0.000 0.000 0.266 28 T C -0.216 174.491 174.700 0.012 0.000 1.726 28 T CA 0.170 62.275 62.100 0.009 0.000 0.981 28 T CB -0.227 68.648 68.868 0.013 0.000 2.082 28 T HN 0.087 nan 8.240 nan 0.000 0.412 35 P HA -0.153 nan 4.420 nan 0.000 0.215 35 P C 1.033 178.384 177.300 0.085 0.000 1.163 35 P CA 1.556 64.689 63.100 0.055 0.000 0.894 35 P CB 0.245 31.959 31.700 0.025 0.000 0.791 36 E N -0.675 119.548 120.200 0.039 0.000 2.051 36 E HA -0.132 4.218 4.350 0.000 0.000 0.192 36 E C 2.122 178.722 176.600 0.001 0.000 0.991 36 E CA 1.577 57.987 56.400 0.015 0.000 0.799 36 E CB -1.115 28.584 29.700 -0.002 0.000 0.748 36 E HN 0.174 nan 8.360 nan 0.000 0.449 37 S N 0.239 115.943 115.700 0.007 0.000 2.368 37 S HA -0.117 4.353 4.470 0.000 0.000 0.225 37 S C 1.644 176.225 174.600 -0.030 0.000 1.030 37 S CA 0.928 59.114 58.200 -0.024 0.000 0.999 37 S CB -0.370 62.823 63.200 -0.012 0.000 0.844 37 S HN 0.286 nan 8.310 nan 0.000 0.459 38 F N 1.745 121.624 119.950 -0.117 0.000 2.134 38 F HA -0.170 4.357 4.527 0.000 0.000 0.299 38 F C 2.626 178.327 175.800 -0.165 0.000 1.097 38 F CA 1.043 58.953 58.000 -0.150 0.000 1.264 38 F CB -0.851 38.090 39.000 -0.098 0.000 1.001 38 F HN 0.337 nan 8.300 nan 0.000 0.479 39 C N 1.752 121.012 119.300 -0.067 0.000 2.413 39 C HA -0.183 4.277 4.460 0.000 0.000 0.276 39 C C 2.774 177.627 174.990 -0.229 0.000 1.236 39 C CA 1.676 60.608 59.018 -0.142 0.000 1.735 39 C CB -1.292 26.436 27.740 -0.020 0.000 2.031 39 C HN 0.494 nan 8.230 nan 0.000 0.474 40 K N 0.072 120.362 120.400 -0.184 0.000 2.097 40 K HA -0.127 4.194 4.320 0.000 0.000 0.206 40 K C 1.878 178.309 176.600 -0.282 0.000 1.049 40 K CA 1.235 57.412 56.287 -0.184 0.000 0.933 40 K CB -0.536 31.878 32.500 -0.143 0.000 0.717 40 K HN 0.478 nan 8.250 nan 0.000 0.442 41 L N 1.779 122.750 121.223 -0.421 0.000 2.056 41 L HA -0.122 4.218 4.340 0.000 0.000 0.207 41 L C 1.963 178.294 176.870 -0.898 0.000 1.078 41 L CA 1.482 55.920 54.840 -0.670 0.000 0.749 41 L CB -0.442 41.154 42.059 -0.772 0.000 0.901 41 L HN 0.084 nan 8.230 nan 0.000 0.433 42 I N -0.264 119.800 120.570 -0.844 0.000 2.286 42 I HA -0.296 3.875 4.170 0.000 0.000 0.248 42 I C 2.409 178.352 176.117 -0.290 0.000 1.115 42 I CA 1.250 62.181 61.300 -0.614 0.000 1.392 42 I CB -0.953 36.702 38.000 -0.576 0.000 1.065 42 I HN 0.373 nan 8.210 nan 0.000 0.418 43 K N -0.004 120.256 120.400 -0.234 0.000 2.002 43 K HA -0.248 4.072 4.320 0.000 0.000 0.209 43 K C 2.243 178.824 176.600 -0.031 0.000 1.048 43 K CA 1.637 57.864 56.287 -0.098 0.000 0.930 43 K CB -0.550 31.903 32.500 -0.078 0.000 0.714 43 K HN 0.163 nan 8.250 nan 0.000 0.438 44 Y N 0.776 120.947 120.300 -0.215 0.000 2.081 44 Y HA -0.278 4.272 4.550 0.000 0.000 0.280 44 Y C 1.688 177.566 175.900 -0.037 0.000 1.163 44 Y CA 1.516 59.524 58.100 -0.154 0.000 1.135 44 Y CB -0.506 37.798 38.460 -0.259 0.000 0.970 44 Y HN 0.153 nan 8.280 nan 0.000 0.498 45 W N 0.578 121.648 121.300 -0.385 0.000 2.538 45 W HA -0.113 4.547 4.660 0.000 0.000 0.254 45 W C 1.346 177.739 176.519 -0.210 0.000 1.249 45 W CA 1.088 58.158 57.345 -0.459 0.000 1.253 45 W CB -1.001 28.223 29.460 -0.394 0.000 1.130 45 W HN 0.244 nan 8.180 nan 0.000 0.618 46 N N -0.668 118.068 118.700 0.059 0.000 2.205 46 N HA -0.050 4.690 4.740 0.000 0.000 0.201 46 N C 1.573 177.101 175.510 0.030 0.000 1.128 46 N CA 0.512 53.592 53.050 0.051 0.000 0.867 46 N CB 0.217 38.728 38.487 0.040 0.000 0.996 46 N HN 0.408 nan 8.380 nan 0.000 0.503 47 E N 0.244 120.453 120.200 0.014 0.000 2.279 47 E HA 0.180 4.530 4.350 0.000 0.000 0.199 47 E C 0.172 176.783 176.600 0.018 0.000 0.893 47 E CA -0.105 56.311 56.400 0.026 0.000 0.978 47 E CB 0.096 29.826 29.700 0.050 0.000 0.964 47 E HN -0.010 nan 8.360 nan 0.000 0.486 48 A N 2.112 124.917 122.820 -0.026 0.000 2.540 48 A HA 0.170 4.490 4.320 0.000 0.000 0.264 48 A C -0.040 177.546 177.584 0.003 0.000 1.080 48 A CA 0.553 52.579 52.037 -0.019 0.000 0.776 48 A CB -0.202 18.715 19.000 -0.139 0.000 1.011 48 A HN 0.248 nan 8.150 nan 0.000 0.514 49 T N 2.242 116.807 114.554 0.020 0.000 2.918 49 T HA 0.472 4.823 4.350 0.000 0.000 0.286 49 T C -0.066 174.639 174.700 0.007 0.000 1.026 49 T CA -0.385 61.713 62.100 -0.004 0.000 1.031 49 T CB 1.438 70.310 68.868 0.007 0.000 1.046 49 T HN 0.387 nan 8.240 nan 0.000 0.479 50 V N 2.883 122.771 119.914 -0.044 0.000 2.465 50 V HA 0.261 4.381 4.120 0.000 0.000 0.279 50 V C -0.089 176.023 176.094 0.029 0.000 1.045 50 V CA -0.984 61.313 62.300 -0.004 0.000 0.938 50 V CB 0.935 32.709 31.823 -0.082 0.000 0.986 50 V HN 0.900 nan 8.190 nan 0.000 0.467 51 W N 7.869 129.151 121.300 -0.031 0.000 2.187 51 W HA 0.312 4.972 4.660 0.000 0.000 0.348 51 W C 0.143 176.651 176.519 -0.017 0.000 1.282 51 W CA 0.303 57.639 57.345 -0.016 0.000 1.271 51 W CB 0.310 29.768 29.460 -0.003 0.000 1.170 51 W HN 0.800 nan 8.180 nan 0.000 0.583 52 N N 2.867 120.733 118.700 -1.390 0.000 4.091 52 N HA -0.032 4.708 4.740 0.000 0.000 0.196 52 N C -2.059 172.860 175.510 -0.985 0.000 1.048 52 N CA -0.774 51.460 53.050 -1.359 0.000 1.120 52 N CB 0.199 38.327 38.487 -0.599 0.000 1.637 52 N HN 0.304 nan 8.380 nan 0.000 0.727 53 D N 1.539 121.451 120.400 -0.814 0.000 2.389 53 D HA 0.216 4.856 4.640 0.000 0.000 0.278 53 D C -0.245 175.943 176.300 -0.185 0.000 1.398 53 D CA 1.139 54.960 54.000 -0.299 0.000 1.090 53 D CB -0.330 40.390 40.800 -0.133 0.000 1.108 53 D HN 0.389 nan 8.370 nan 0.000 0.532 62 Y N 1.333 121.500 120.300 -0.221 0.000 2.334 62 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 62 Y C -0.591 175.174 175.900 -0.225 0.000 1.130 62 Y CA -0.230 57.667 58.100 -0.338 0.000 1.163 62 Y CB 1.334 39.377 38.460 -0.695 0.000 1.207 62 Y HN 0.168 nan 8.280 nan 0.000 0.471 63 N N 3.154 121.819 118.700 -0.058 0.000 2.733 63 N HA 0.220 4.960 4.740 0.000 0.000 0.271 63 N C -3.001 172.466 175.510 -0.073 0.000 1.720 63 N CA -1.204 51.838 53.050 -0.014 0.000 0.803 63 N CB 1.057 39.582 38.487 0.063 0.000 1.208 63 N HN 0.286 nan 8.380 nan 0.000 0.498 67 I N 3.763 124.236 120.570 -0.162 0.000 2.342 67 I HA 0.629 4.799 4.170 0.000 0.000 0.291 67 I C -0.352 175.616 176.117 -0.248 0.000 1.010 67 I CA -0.771 60.405 61.300 -0.207 0.000 1.308 67 I CB 1.774 39.647 38.000 -0.212 0.000 1.400 67 I HN 0.567 nan 8.210 nan 0.000 0.488 68 V N 5.222 124.922 119.914 -0.356 0.000 2.604 68 V HA 0.214 4.334 4.120 0.000 0.000 0.305 68 V C -0.162 175.922 176.094 -0.016 0.000 1.043 68 V CA -0.803 61.305 62.300 -0.320 0.000 0.888 68 V CB 2.046 33.464 31.823 -0.676 0.000 0.995 68 V HN 0.611 nan 8.190 nan 0.000 0.429 69 D N 3.556 124.021 120.400 0.108 0.000 2.338 69 D HA 0.125 4.765 4.640 0.000 0.000 0.255 69 D C 1.135 177.443 176.300 0.013 0.000 1.237 69 D CA 0.086 54.058 54.000 -0.046 0.000 0.883 69 D CB 1.091 41.878 40.800 -0.021 0.000 1.087 69 D HN 0.490 nan 8.370 nan 0.000 0.485 70 K N 2.909 123.336 120.400 0.044 0.000 2.127 70 K HA -0.198 4.122 4.320 0.000 0.000 0.208 70 K C 1.850 178.471 176.600 0.035 0.000 1.047 70 K CA 1.092 57.453 56.287 0.123 0.000 0.927 70 K CB 0.168 32.702 32.500 0.056 0.000 0.716 70 K HN 0.403 nan 8.250 nan 0.000 0.450 71 R N -0.158 120.318 120.500 -0.039 0.000 2.152 71 R HA -0.087 4.253 4.340 0.000 0.000 0.232 71 R C 1.319 177.628 176.300 0.015 0.000 1.117 71 R CA 1.723 57.809 56.100 -0.024 0.000 0.981 71 R CB 0.036 30.304 30.300 -0.054 0.000 0.870 71 R HN 0.324 nan 8.270 nan 0.000 0.451 72 T N -3.363 111.216 114.554 0.041 0.000 3.567 72 T HA 0.117 4.467 4.350 0.000 0.000 0.314 72 T C -0.523 174.222 174.700 0.074 0.000 0.942 72 T CA -0.555 61.580 62.100 0.058 0.000 0.997 72 T CB 0.496 69.403 68.868 0.066 0.000 1.205 72 T HN -0.052 nan 8.240 nan 0.000 0.518 73 E N 1.211 121.467 120.200 0.094 0.000 2.165 73 E HA -0.141 4.209 4.350 0.000 0.000 0.203 73 E C -0.632 176.010 176.600 0.070 0.000 1.335 73 E CA 0.972 57.437 56.400 0.108 0.000 0.708 73 E CB -1.972 27.791 29.700 0.105 0.000 1.105 73 E HN 0.696 nan 8.360 nan 0.000 0.346 74 T N -0.344 114.244 114.554 0.058 0.000 2.812 74 T HA 0.381 4.731 4.350 0.000 0.000 0.282 74 T C 0.342 175.018 174.700 -0.040 0.000 0.990 74 T CA -0.619 61.506 62.100 0.042 0.000 0.960 74 T CB 2.018 70.957 68.868 0.118 0.000 0.948 74 T HN -0.043 nan 8.240 nan 0.000 0.438 75 V N 3.501 123.380 119.914 -0.058 0.000 2.434 75 V HA 0.160 4.280 4.120 0.000 0.000 0.281 75 V C 1.306 177.263 176.094 -0.228 0.000 1.005 75 V CA 0.440 62.669 62.300 -0.119 0.000 1.089 75 V CB 0.075 31.860 31.823 -0.064 0.000 0.978 75 V HN 1.151 nan 8.190 nan 0.000 0.474 76 A N 4.321 126.905 122.820 -0.394 0.000 2.115 76 A HA 0.733 5.053 4.320 0.000 0.000 0.211 76 A C 0.980 178.327 177.584 -0.395 0.000 1.169 76 A CA 0.837 52.423 52.037 -0.752 0.000 0.787 76 A CB 0.243 18.582 19.000 -1.102 0.000 0.858 76 A HN 1.228 nan 8.150 nan 0.000 0.474 77 A N -2.068 120.596 122.820 -0.260 0.000 2.605 77 A HA 0.646 4.966 4.320 0.000 0.000 0.294 77 A C -0.586 176.934 177.584 -0.107 0.000 1.062 77 A CA 0.254 52.195 52.037 -0.160 0.000 0.682 77 A CB 0.720 19.618 19.000 -0.170 0.000 1.278 77 A HN 0.494 nan 8.150 nan 0.000 0.410 78 T N -0.536 113.983 114.554 -0.060 0.000 2.916 78 T HA 0.791 5.141 4.350 0.000 0.000 0.305 78 T C -0.453 174.240 174.700 -0.012 0.000 1.119 78 T CA 0.286 62.371 62.100 -0.026 0.000 1.008 78 T CB 1.684 70.555 68.868 0.005 0.000 1.129 78 T HN 2.272 nan 8.240 nan 0.000 0.480 79 G N 2.544 111.339 108.800 -0.009 0.000 2.702 79 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 79 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 79 G C -1.979 172.904 174.900 -0.028 0.000 1.463 79 G CA -0.690 44.405 45.100 -0.009 0.000 0.890 79 G HN 0.751 nan 8.290 nan 0.000 0.534 80 N N 0.155 118.828 118.700 -0.046 0.000 2.269 80 N HA 0.670 5.411 4.740 0.000 0.000 0.304 80 N C -1.315 174.147 175.510 -0.081 0.000 1.072 80 N CA -0.806 52.190 53.050 -0.090 0.000 0.802 80 N CB 2.078 40.470 38.487 -0.159 0.000 1.348 80 N HN 0.567 nan 8.380 nan 0.000 0.484 81 I N 3.985 124.504 120.570 -0.084 0.000 2.439 81 I HA 0.446 4.616 4.170 0.000 0.000 0.283 81 I C -0.927 175.130 176.117 -0.099 0.000 1.023 81 I CA -0.706 60.548 61.300 -0.077 0.000 1.100 81 I CB 0.593 38.557 38.000 -0.059 0.000 1.238 81 I HN 0.506 nan 8.210 nan 0.000 0.445 82 I N 7.764 128.254 120.570 -0.133 0.000 2.395 82 I HA 0.232 4.402 4.170 0.000 0.000 0.289 82 I C -0.412 175.630 176.117 -0.125 0.000 1.023 82 I CA -0.480 60.691 61.300 -0.215 0.000 1.350 82 I CB 1.211 39.025 38.000 -0.310 0.000 1.409 82 I HN 0.433 nan 8.210 nan 0.000 0.507 83 I N 6.309 126.785 120.570 -0.157 0.000 2.359 83 I HA 0.217 4.387 4.170 0.000 0.000 0.294 83 I C 0.090 176.151 176.117 -0.093 0.000 0.987 83 I CA -0.063 61.159 61.300 -0.130 0.000 1.225 83 I CB 1.305 39.179 38.000 -0.209 0.000 1.366 83 I HN 0.600 nan 8.210 nan 0.000 0.466 84 E N 6.024 126.213 120.200 -0.020 0.000 2.317 84 E HA 0.610 4.960 4.350 0.000 0.000 0.270 84 E C -0.968 175.664 176.600 0.053 0.000 0.885 84 E CA -1.111 55.304 56.400 0.026 0.000 0.760 84 E CB 1.740 31.497 29.700 0.094 0.000 1.227 84 E HN 0.336 nan 8.360 nan 0.000 0.434 85 R N 2.341 122.886 120.500 0.075 0.000 2.265 85 R HA 0.353 4.693 4.340 0.000 0.000 0.319 85 R C -0.459 175.917 176.300 0.128 0.000 1.006 85 R CA -0.534 55.637 56.100 0.119 0.000 0.880 85 R CB 1.246 31.649 30.300 0.171 0.000 1.077 85 R HN 0.565 nan 8.270 nan 0.000 0.454 86 K N 2.370 122.859 120.400 0.148 0.000 2.288 86 K HA 0.373 4.693 4.320 0.000 0.000 0.234 86 K C 1.148 177.821 176.600 0.122 0.000 1.037 86 K CA -0.747 55.621 56.287 0.135 0.000 0.914 86 K CB 1.268 33.869 32.500 0.170 0.000 1.197 86 K HN 0.375 nan 8.250 nan 0.000 0.471 87 I N 1.029 121.655 120.570 0.094 0.000 2.556 87 I HA -0.015 4.155 4.170 0.000 0.000 0.251 87 I C 1.259 177.417 176.117 0.068 0.000 1.105 87 I CA 0.195 61.539 61.300 0.074 0.000 1.436 87 I CB 0.147 38.175 38.000 0.046 0.000 1.139 87 I HN 0.543 nan 8.210 nan 0.000 0.438 88 I N -0.939 119.674 120.570 0.072 0.000 3.427 88 I HA -0.122 4.048 4.170 0.000 0.000 0.272 88 I C 0.939 177.087 176.117 0.051 0.000 1.285 88 I CA 0.036 61.367 61.300 0.052 0.000 1.300 88 I CB -0.106 37.937 38.000 0.072 0.000 1.378 88 I HN 0.341 nan 8.210 nan 0.000 0.634 89 H N 1.588 120.555 119.070 -0.172 0.000 2.741 89 H HA -0.169 4.387 4.556 0.000 0.000 0.305 89 H C -0.090 175.130 175.328 -0.181 0.000 1.169 89 H CA 1.139 57.000 56.048 -0.311 0.000 1.144 89 H CB -0.999 28.279 29.762 -0.806 0.000 1.397 89 H HN 0.915 nan 8.280 nan 0.000 0.409 90 E N -0.851 119.333 120.200 -0.027 0.000 2.287 90 E HA -0.200 4.150 4.350 0.000 0.000 0.229 90 E C 0.682 177.321 176.600 0.065 0.000 1.194 90 E CA 0.609 57.014 56.400 0.009 0.000 0.704 90 E CB -1.332 28.362 29.700 -0.011 0.000 1.216 90 E HN 0.557 nan 8.360 nan 0.000 0.381 91 L N -2.095 119.181 121.223 0.089 0.000 3.597 91 L HA -0.236 4.105 4.340 0.000 0.000 0.440 91 L C 1.045 177.998 176.870 0.140 0.000 1.277 91 L CA 0.830 55.754 54.840 0.140 0.000 0.852 91 L CB -2.147 40.031 42.059 0.198 0.000 1.708 91 L HN 0.533 nan 8.230 nan 0.000 0.885 92 G N 0.367 109.247 108.800 0.133 0.000 2.569 92 G HA2 0.510 4.470 3.960 0.000 0.000 0.249 92 G HA3 0.510 4.470 3.960 0.000 0.000 0.249 92 G C -0.089 174.957 174.900 0.243 0.000 1.216 92 G CA -0.615 44.590 45.100 0.175 0.000 0.845 92 G HN 0.195 nan 8.290 nan 0.000 0.568 93 L N 0.083 121.450 121.223 0.241 0.000 2.295 93 L HA 0.432 4.772 4.340 0.000 0.000 0.285 93 L C 0.110 176.996 176.870 0.027 0.000 1.035 93 L CA -0.739 54.172 54.840 0.119 0.000 0.806 93 L CB 1.635 43.725 42.059 0.051 0.000 1.214 93 L HN 0.490 nan 8.230 nan 0.000 0.426 94 C N 2.513 121.766 119.300 -0.079 0.000 2.417 94 C HA 0.867 5.327 4.460 0.000 0.000 0.324 94 C C 0.553 175.301 174.990 -0.404 0.000 1.240 94 C CA -0.380 58.437 59.018 -0.336 0.000 1.632 94 C CB 0.591 28.173 27.740 -0.264 0.000 2.241 94 C HN 0.913 nan 8.230 nan 0.000 0.499 95 G N 4.084 112.577 108.800 -0.511 0.000 2.371 95 G HA2 0.587 4.548 3.960 0.000 0.000 0.326 95 G HA3 0.587 4.548 3.960 0.000 0.000 0.326 95 G C -1.058 173.421 174.900 -0.702 0.000 1.127 95 G CA -0.096 44.726 45.100 -0.463 0.000 0.885 95 G HN 0.890 nan 8.290 nan 0.000 0.477 96 H N 2.077 121.062 119.070 -0.141 0.000 2.646 96 H HA 0.280 4.836 4.556 0.000 0.000 0.328 96 H C -0.441 174.811 175.328 -0.126 0.000 0.998 96 H CA -0.345 55.625 56.048 -0.130 0.000 1.225 96 H CB 1.908 31.589 29.762 -0.135 0.000 1.457 96 H HN 0.261 nan 8.280 nan 0.000 0.505 97 I N 3.984 124.525 120.570 -0.048 0.000 2.312 97 I HA 0.070 4.240 4.170 0.000 0.000 0.291 97 I C 0.269 176.349 176.117 -0.062 0.000 1.031 97 I CA -0.030 61.233 61.300 -0.062 0.000 1.293 97 I CB 0.520 38.477 38.000 -0.072 0.000 1.403 97 I HN 0.379 nan 8.210 nan 0.000 0.484 98 E N 5.002 125.173 120.200 -0.048 0.000 2.320 98 E HA 0.243 4.593 4.350 0.000 0.000 0.264 98 E C -0.675 175.911 176.600 -0.022 0.000 0.923 98 E CA -0.644 55.733 56.400 -0.038 0.000 0.796 98 E CB 1.407 31.088 29.700 -0.033 0.000 1.262 98 E HN 0.462 nan 8.360 nan 0.000 0.428 99 D N 0.859 121.256 120.400 -0.005 0.000 2.697 99 D HA -0.171 4.469 4.640 0.000 0.000 0.238 99 D C -0.164 176.144 176.300 0.013 0.000 1.152 99 D CA 0.658 54.666 54.000 0.014 0.000 0.666 99 D CB -1.039 39.781 40.800 0.033 0.000 1.037 99 D HN 0.277 nan 8.370 nan 0.000 0.423 100 I N 0.374 120.954 120.570 0.016 0.000 2.396 100 I HA 0.416 4.586 4.170 0.000 0.000 0.289 100 I C 0.955 177.073 176.117 0.002 0.000 1.056 100 I CA -0.108 61.208 61.300 0.026 0.000 1.365 100 I CB 0.689 38.740 38.000 0.084 0.000 1.407 100 I HN 0.199 nan 8.210 nan 0.000 0.509 101 A N 6.676 129.489 122.820 -0.013 0.000 2.459 101 A HA 0.670 4.990 4.320 0.000 0.000 0.296 101 A C -1.142 176.415 177.584 -0.045 0.000 1.039 101 A CA -0.480 51.539 52.037 -0.029 0.000 0.698 101 A CB 1.634 20.626 19.000 -0.012 0.000 1.261 101 A HN 0.329 nan 8.150 nan 0.000 0.405 102 V N 2.483 122.364 119.914 -0.056 0.000 2.398 102 V HA 0.266 4.386 4.120 0.000 0.000 0.286 102 V C 0.506 176.591 176.094 -0.014 0.000 1.026 102 V CA -0.735 61.532 62.300 -0.055 0.000 0.868 102 V CB 1.441 33.222 31.823 -0.069 0.000 0.982 102 V HN 0.989 nan 8.190 nan 0.000 0.443 103 N N 3.351 122.055 118.700 0.007 0.000 2.412 103 N HA -0.035 4.706 4.740 0.000 0.000 0.258 103 N C 1.403 176.991 175.510 0.130 0.000 1.236 103 N CA 0.627 53.725 53.050 0.080 0.000 0.882 103 N CB 0.892 39.458 38.487 0.130 0.000 1.066 103 N HN 0.652 nan 8.380 nan 0.000 0.465 104 S N 2.714 118.463 115.700 0.081 0.000 2.372 104 S HA -0.213 4.257 4.470 0.000 0.000 0.227 104 S C 1.211 175.845 174.600 0.058 0.000 1.044 104 S CA 1.375 59.605 58.200 0.051 0.000 1.050 104 S CB -0.170 63.047 63.200 0.028 0.000 0.901 104 S HN 0.637 nan 8.310 nan 0.000 0.447 105 K N -0.486 119.966 120.400 0.086 0.000 2.519 105 K HA -0.070 4.251 4.320 0.000 0.000 0.196 105 K C 0.495 176.971 176.600 -0.207 0.000 1.041 105 K CA 0.936 57.193 56.287 -0.050 0.000 0.954 105 K CB -0.100 32.365 32.500 -0.058 0.000 0.774 105 K HN 0.507 nan 8.250 nan 0.000 0.480 106 Y N 0.641 120.946 120.300 0.009 0.000 2.588 106 Y HA 0.172 4.723 4.550 0.000 0.000 0.247 106 Y C 0.222 176.103 175.900 -0.031 0.000 1.157 106 Y CA -0.657 57.446 58.100 0.005 0.000 1.215 106 Y CB 0.314 38.770 38.460 -0.007 0.000 1.245 106 Y HN -0.052 nan 8.280 nan 0.000 0.534 107 Q N -0.020 119.832 119.800 0.087 0.000 2.474 107 Q HA 0.311 4.651 4.340 0.000 0.000 0.256 107 Q C 1.347 177.355 176.000 0.013 0.000 1.048 107 Q CA 1.251 57.068 55.803 0.024 0.000 0.922 107 Q CB 0.385 29.119 28.738 -0.007 0.000 1.288 107 Q HN 0.590 nan 8.270 nan 0.000 0.484 108 G N 0.720 109.519 108.800 -0.001 0.000 2.205 108 G HA2 -0.344 3.616 3.960 0.000 0.000 0.261 108 G HA3 -0.344 3.616 3.960 0.000 0.000 0.261 108 G C 0.578 175.489 174.900 0.019 0.000 0.980 108 G CA 0.519 45.622 45.100 0.005 0.000 0.632 108 G HN 0.651 nan 8.290 nan 0.000 0.533 109 Q N -0.166 119.649 119.800 0.024 0.000 2.365 109 Q HA 0.405 4.745 4.340 0.000 0.000 0.203 109 Q C 1.925 177.926 176.000 0.002 0.000 0.929 109 Q CA 0.612 56.434 55.803 0.031 0.000 0.948 109 Q CB 0.312 29.090 28.738 0.067 0.000 1.043 109 Q HN 1.511 nan 8.270 nan 0.000 0.505 110 G N 0.719 109.520 108.800 0.002 0.000 2.162 110 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 110 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 110 G C 0.687 175.569 174.900 -0.030 0.000 0.976 110 G CA 0.306 45.410 45.100 0.006 0.000 0.655 110 G HN 0.368 nan 8.290 nan 0.000 0.533 111 L N 0.280 121.450 121.223 -0.089 0.000 2.093 111 L HA 0.043 4.383 4.340 0.000 0.000 0.208 111 L C 3.145 179.976 176.870 -0.064 0.000 1.085 111 L CA 1.679 56.425 54.840 -0.156 0.000 0.755 111 L CB -0.954 40.937 42.059 -0.279 0.000 0.904 111 L HN 0.356 nan 8.230 nan 0.000 0.435 112 G N 0.105 108.901 108.800 -0.007 0.000 2.513 112 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 112 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 112 G C 1.757 176.769 174.900 0.186 0.000 1.160 112 G CA 0.692 45.840 45.100 0.081 0.000 0.767 112 G HN 0.165 nan 8.290 nan 0.000 0.571 113 K N 0.044 120.543 120.400 0.165 0.000 2.057 113 K HA 0.068 4.388 4.320 0.000 0.000 0.206 113 K C 2.647 179.248 176.600 0.001 0.000 1.050 113 K CA 0.830 57.131 56.287 0.024 0.000 0.935 113 K CB -0.311 32.171 32.500 -0.029 0.000 0.715 113 K HN 0.392 nan 8.250 nan 0.000 0.439 114 L N 0.802 122.022 121.223 -0.006 0.000 2.156 114 L HA -0.167 4.173 4.340 0.000 0.000 0.208 114 L C 2.477 179.343 176.870 -0.007 0.000 1.095 114 L CA 0.279 55.111 54.840 -0.013 0.000 0.770 114 L CB -0.444 41.598 42.059 -0.029 0.000 0.914 114 L HN 0.122 nan 8.230 nan 0.000 0.439 115 L N 0.093 121.311 121.223 -0.008 0.000 2.017 115 L HA -0.189 4.151 4.340 0.000 0.000 0.208 115 L C 2.338 179.227 176.870 0.032 0.000 1.073 115 L CA 1.831 56.669 54.840 -0.003 0.000 0.745 115 L CB -0.364 41.688 42.059 -0.013 0.000 0.894 115 L HN 0.019 nan 8.230 nan 0.000 0.432 116 I N 0.317 120.930 120.570 0.072 0.000 2.226 116 I HA -0.264 3.906 4.170 0.000 0.000 0.245 116 I C 2.149 178.323 176.117 0.095 0.000 1.100 116 I CA 1.284 62.656 61.300 0.120 0.000 1.374 116 I CB -0.977 37.127 38.000 0.173 0.000 1.057 116 I HN 0.324 nan 8.210 nan 0.000 0.413 117 D N -0.019 120.413 120.400 0.054 0.000 2.144 117 D HA -0.171 4.469 4.640 0.000 0.000 0.199 117 D C 2.175 178.482 176.300 0.013 0.000 0.984 117 D CA 0.913 54.933 54.000 0.032 0.000 0.834 117 D CB -0.173 40.635 40.800 0.013 0.000 0.955 117 D HN 0.367 nan 8.370 nan 0.000 0.465 118 Q N 0.307 120.110 119.800 0.005 0.000 2.016 118 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 118 Q C 2.720 178.701 176.000 -0.031 0.000 0.978 118 Q CA 0.565 56.360 55.803 -0.012 0.000 0.833 118 Q CB -0.500 28.230 28.738 -0.012 0.000 0.895 118 Q HN 0.383 nan 8.270 nan 0.000 0.427 119 L N -0.048 121.164 121.223 -0.020 0.000 2.042 119 L HA -0.174 4.166 4.340 0.000 0.000 0.210 119 L C 2.507 179.325 176.870 -0.086 0.000 1.076 119 L CA 0.763 55.579 54.840 -0.040 0.000 0.749 119 L CB -0.663 41.389 42.059 -0.011 0.000 0.893 119 L HN 0.025 nan 8.230 nan 0.000 0.432 120 V N -0.391 119.481 119.914 -0.070 0.000 2.295 120 V HA -0.290 3.830 4.120 0.000 0.000 0.246 120 V C 2.572 178.546 176.094 -0.201 0.000 1.049 120 V CA 2.435 64.618 62.300 -0.195 0.000 1.024 120 V CB -0.682 31.073 31.823 -0.113 0.000 0.648 120 V HN 0.487 nan 8.190 nan 0.000 0.447 121 T N 0.050 114.567 114.554 -0.063 0.000 2.788 121 T HA -0.132 4.218 4.350 0.000 0.000 0.268 121 T C 1.783 176.431 174.700 -0.087 0.000 1.044 121 T CA 1.657 63.749 62.100 -0.013 0.000 1.139 121 T CB -0.263 68.599 68.868 -0.010 0.000 0.867 121 T HN 0.337 nan 8.240 nan 0.000 0.454 122 I N 1.062 121.542 120.570 -0.150 0.000 2.202 122 I HA -0.066 4.104 4.170 0.000 0.000 0.242 122 I C 2.871 178.830 176.117 -0.264 0.000 1.091 122 I CA 1.226 62.362 61.300 -0.273 0.000 1.368 122 I CB -0.711 37.152 38.000 -0.228 0.000 1.058 122 I HN 0.298 nan 8.210 nan 0.000 0.410 123 G N 0.839 109.533 108.800 -0.176 0.000 2.514 123 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 123 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 123 G C 1.436 176.294 174.900 -0.070 0.000 1.198 123 G CA 0.798 45.812 45.100 -0.144 0.000 0.780 123 G HN 0.219 nan 8.290 nan 0.000 0.565 124 F N 1.529 121.451 119.950 -0.047 0.000 2.293 124 F HA 0.063 4.590 4.527 0.000 0.000 0.300 124 F C 2.303 178.085 175.800 -0.031 0.000 1.086 124 F CA 0.732 58.706 58.000 -0.042 0.000 1.375 124 F CB -0.353 38.609 39.000 -0.064 0.000 1.045 124 F HN 0.096 nan 8.300 nan 0.000 0.516 125 D N -1.442 119.013 120.400 0.090 0.000 2.224 125 D HA -0.157 4.483 4.640 0.000 0.000 0.205 125 D C 2.007 178.344 176.300 0.061 0.000 0.965 125 D CA 0.977 54.984 54.000 0.012 0.000 0.852 125 D CB -0.373 40.364 40.800 -0.106 0.000 0.947 125 D HN 0.219 nan 8.370 nan 0.000 0.494 126 Y N 0.056 120.370 120.300 0.023 0.000 2.439 126 Y HA 0.145 4.695 4.550 0.000 0.000 0.292 126 Y C 2.105 178.013 175.900 0.015 0.000 1.130 126 Y CA 0.972 59.072 58.100 0.001 0.000 1.254 126 Y CB 0.055 38.501 38.460 -0.025 0.000 1.000 126 Y HN 0.103 nan 8.280 nan 0.000 0.554 127 G N -2.144 106.785 108.800 0.215 0.000 2.205 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.180 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.180 127 G C 0.130 175.135 174.900 0.174 0.000 1.004 127 G CA -0.386 44.808 45.100 0.157 0.000 0.670 127 G HN 0.183 nan 8.290 nan 0.000 0.496 128 C N 1.043 120.452 119.300 0.181 0.000 2.608 128 C HA 0.299 4.759 4.460 0.000 0.000 0.407 128 C C 1.918 177.036 174.990 0.214 0.000 1.322 128 C CA 1.069 60.156 59.018 0.114 0.000 1.778 128 C CB -0.866 26.845 27.740 -0.049 0.000 2.654 128 C HN 0.666 nan 8.230 nan 0.000 0.622 129 Y N 1.017 121.325 120.300 0.012 0.000 2.510 129 Y HA 0.283 4.833 4.550 0.000 0.000 0.273 129 Y C 0.645 176.561 175.900 0.026 0.000 1.119 129 Y CA 0.175 58.238 58.100 -0.062 0.000 1.286 129 Y CB -0.222 37.999 38.460 -0.399 0.000 1.061 129 Y HN 0.721 nan 8.280 nan 0.000 0.542 130 K N 0.048 120.157 120.400 -0.486 0.000 2.615 130 K HA 0.633 4.953 4.320 0.000 0.000 0.291 130 K C -1.941 174.412 176.600 -0.412 0.000 1.017 130 K CA -0.850 55.231 56.287 -0.343 0.000 0.882 130 K CB 1.497 33.695 32.500 -0.503 0.000 1.522 130 K HN 0.128 nan 8.250 nan 0.000 0.412 131 I N 1.993 122.367 120.570 -0.326 0.000 2.656 131 I HA 0.496 4.666 4.170 0.000 0.000 0.292 131 I C -0.654 175.381 176.117 -0.136 0.000 1.144 131 I CA -0.982 60.117 61.300 -0.334 0.000 1.038 131 I CB 2.102 39.857 38.000 -0.409 0.000 1.244 131 I HN 0.718 nan 8.210 nan 0.000 0.420 132 I N 3.898 124.370 120.570 -0.163 0.000 3.145 132 I HA 0.883 5.053 4.170 0.000 0.000 0.313 132 I C -1.623 174.459 176.117 -0.059 0.000 1.122 132 I CA -1.090 60.189 61.300 -0.036 0.000 0.987 132 I CB 2.370 40.348 38.000 -0.037 0.000 1.236 132 I HN 0.498 nan 8.210 nan 0.000 0.453 133 L N -0.466 120.686 121.223 -0.118 0.000 2.794 133 L HA 0.675 5.015 4.340 0.000 0.000 0.261 133 L C -1.919 174.802 176.870 -0.249 0.000 0.989 133 L CA -0.555 54.156 54.840 -0.214 0.000 0.900 133 L CB 1.709 43.525 42.059 -0.405 0.000 1.473 133 L HN 0.500 nan 8.230 nan 0.000 0.414 134 D N 0.857 121.132 120.400 -0.209 0.000 2.198 134 D HA 0.757 5.397 4.640 0.000 0.000 0.247 134 D C -0.731 175.443 176.300 -0.210 0.000 1.010 134 D CA 0.056 53.954 54.000 -0.169 0.000 0.880 134 D CB 2.240 42.986 40.800 -0.090 0.000 1.209 134 D HN 1.037 nan 8.370 nan 0.000 0.451 135 C N -0.137 119.068 119.300 -0.159 0.000 3.241 135 C HA 0.677 5.137 4.460 0.000 0.000 0.312 135 C C -0.779 174.201 174.990 -0.016 0.000 1.350 135 C CA -1.050 57.915 59.018 -0.088 0.000 1.415 135 C CB 1.277 28.968 27.740 -0.081 0.000 1.770 135 C HN 0.683 nan 8.230 nan 0.000 0.466 136 D N 0.251 120.664 120.400 0.022 0.000 2.348 136 D HA 0.262 4.902 4.640 0.000 0.000 0.249 136 D C 0.975 177.299 176.300 0.041 0.000 1.110 136 D CA -0.288 53.724 54.000 0.020 0.000 0.967 136 D CB 0.532 41.339 40.800 0.012 0.000 1.139 136 D HN 0.604 nan 8.370 nan 0.000 0.466 137 E N 0.145 120.363 120.200 0.031 0.000 2.187 137 E HA -0.229 4.121 4.350 0.000 0.000 0.199 137 E C 1.555 178.183 176.600 0.047 0.000 1.004 137 E CA 1.210 57.633 56.400 0.038 0.000 0.813 137 E CB -0.023 29.693 29.700 0.026 0.000 0.736 137 E HN 0.565 nan 8.360 nan 0.000 0.468 138 K N 0.111 120.533 120.400 0.037 0.000 2.148 138 K HA -0.052 4.268 4.320 0.000 0.000 0.204 138 K C 1.369 177.997 176.600 0.046 0.000 1.050 138 K CA 0.723 57.028 56.287 0.030 0.000 0.942 138 K CB -0.031 32.472 32.500 0.007 0.000 0.724 138 K HN 0.004 nan 8.250 nan 0.000 0.446 139 N N 0.893 119.641 118.700 0.080 0.000 2.322 139 N HA 0.014 4.754 4.740 0.000 0.000 0.194 139 N C 1.527 177.201 175.510 0.274 0.000 1.126 139 N CA 0.151 53.282 53.050 0.136 0.000 0.845 139 N CB 0.376 38.963 38.487 0.166 0.000 0.976 139 N HN -0.066 nan 8.380 nan 0.000 0.475 140 V N 1.821 121.856 119.914 0.201 0.000 2.261 140 V HA -0.254 3.866 4.120 0.000 0.000 0.246 140 V C 2.250 178.450 176.094 0.175 0.000 1.047 140 V CA 1.518 63.937 62.300 0.199 0.000 1.015 140 V CB -0.246 31.648 31.823 0.118 0.000 0.642 140 V HN 0.284 nan 8.190 nan 0.000 0.446 141 K N -0.244 120.232 120.400 0.126 0.000 2.044 141 K HA -0.256 4.064 4.320 0.000 0.000 0.210 141 K C 2.129 178.778 176.600 0.082 0.000 1.049 141 K CA 2.123 58.464 56.287 0.091 0.000 0.927 141 K CB -0.917 31.627 32.500 0.072 0.000 0.713 141 K HN 0.497 nan 8.250 nan 0.000 0.443 142 F N 1.261 121.176 119.950 -0.058 0.000 2.065 142 F HA -0.291 4.236 4.527 0.000 0.000 0.298 142 F C 2.169 177.840 175.800 -0.215 0.000 1.112 142 F CA 1.565 59.462 58.000 -0.170 0.000 1.212 142 F CB -0.564 38.262 39.000 -0.289 0.000 0.975 142 F HN -0.024 nan 8.300 nan 0.000 0.476 143 Y N 0.358 120.669 120.300 0.018 0.000 2.293 143 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 143 Y C 2.449 178.354 175.900 0.007 0.000 1.137 143 Y CA 1.518 59.547 58.100 -0.119 0.000 1.202 143 Y CB -0.495 37.886 38.460 -0.132 0.000 0.990 143 Y HN 0.171 nan 8.280 nan 0.000 0.537 144 E N 0.255 120.541 120.200 0.143 0.000 2.110 144 E HA -0.192 4.158 4.350 0.000 0.000 0.193 144 E C 1.831 178.451 176.600 0.033 0.000 0.988 144 E CA 1.011 57.483 56.400 0.119 0.000 0.804 144 E CB -0.046 29.706 29.700 0.087 0.000 0.745 144 E HN 0.397 nan 8.360 nan 0.000 0.458 145 K N -0.310 120.051 120.400 -0.065 0.000 2.362 145 K HA -0.055 4.265 4.320 0.000 0.000 0.200 145 K C 1.475 177.997 176.600 -0.130 0.000 1.046 145 K CA 0.578 56.800 56.287 -0.108 0.000 0.952 145 K CB 0.114 32.521 32.500 -0.154 0.000 0.753 145 K HN 0.202 nan 8.250 nan 0.000 0.466 146 C N -0.075 119.150 119.300 -0.124 0.000 2.697 146 C HA 0.226 4.686 4.460 0.000 0.000 0.267 146 C C 1.440 176.488 174.990 0.097 0.000 1.278 146 C CA 0.214 59.217 59.018 -0.025 0.000 1.708 146 C CB -0.598 27.141 27.740 -0.003 0.000 1.860 146 C HN 0.751 nan 8.230 nan 0.000 0.589 147 G N -0.179 108.665 108.800 0.075 0.000 2.184 147 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 147 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 147 G C -0.151 174.696 174.900 -0.088 0.000 0.995 147 G CA -0.512 44.567 45.100 -0.035 0.000 0.651 147 G HN 0.373 nan 8.290 nan 0.000 0.511 148 F N 2.203 122.169 119.950 0.026 0.000 2.377 148 F HA 0.672 5.199 4.527 0.000 0.000 0.328 148 F C 1.049 176.869 175.800 0.033 0.000 1.094 148 F CA 0.013 58.035 58.000 0.036 0.000 1.093 148 F CB 1.825 40.862 39.000 0.062 0.000 1.214 148 F HN 0.237 nan 8.300 nan 0.000 0.518 149 S N 1.042 116.861 115.700 0.199 0.000 2.566 149 S HA 0.370 4.840 4.470 0.000 0.000 0.298 149 S C -0.714 173.957 174.600 0.118 0.000 1.083 149 S CA -1.152 57.123 58.200 0.124 0.000 0.978 149 S CB 1.566 64.807 63.200 0.068 0.000 1.073 149 S HN 0.578 nan 8.310 nan 0.000 0.491 150 N N 1.067 119.819 118.700 0.086 0.000 2.406 150 N HA 0.237 4.977 4.740 0.000 0.000 0.265 150 N C 0.149 175.690 175.510 0.053 0.000 1.203 150 N CA 0.063 53.152 53.050 0.064 0.000 0.945 150 N CB 0.877 39.396 38.487 0.054 0.000 1.165 150 N HN 0.815 nan 8.380 nan 0.000 0.485 151 A N 2.198 125.047 122.820 0.049 0.000 2.564 151 A HA 0.550 4.870 4.320 0.000 0.000 0.279 151 A C 0.718 178.322 177.584 0.034 0.000 1.232 151 A CA 0.307 52.370 52.037 0.043 0.000 0.950 151 A CB -0.025 19.004 19.000 0.049 0.000 1.138 151 A HN 0.736 nan 8.150 nan 0.000 0.526 152 G N -1.673 107.143 108.800 0.027 0.000 2.343 152 G HA2 0.414 4.374 3.960 0.000 0.000 0.289 152 G HA3 0.414 4.374 3.960 0.000 0.000 0.289 152 G C -1.750 173.158 174.900 0.013 0.000 1.295 152 G CA -0.031 45.081 45.100 0.021 0.000 0.869 152 G HN 0.582 nan 8.290 nan 0.000 0.522 153 V N 0.777 120.697 119.914 0.011 0.000 2.540 153 V HA 0.606 4.726 4.120 0.000 0.000 0.302 153 V C 0.425 176.520 176.094 0.001 0.000 1.035 153 V CA -0.576 61.727 62.300 0.006 0.000 0.873 153 V CB 1.485 33.313 31.823 0.008 0.000 0.992 153 V HN 0.944 nan 8.190 nan 0.000 0.428 157 I N 0.416 120.986 120.570 -0.001 0.000 2.644 157 I HA 0.550 4.720 4.170 0.000 0.000 0.291 157 I C -1.553 174.565 176.117 0.001 0.000 1.180 157 I CA -0.693 60.607 61.300 0.000 0.000 1.040 157 I CB 2.070 40.070 38.000 0.000 0.000 1.255 157 I HN 0.712 nan 8.210 nan 0.000 0.422 158 R N 5.468 125.969 120.500 0.002 0.000 2.668 158 R HA 0.425 4.765 4.340 0.000 0.000 0.279 158 R C -0.444 175.858 176.300 0.004 0.000 0.976 158 R CA -0.875 55.227 56.100 0.004 0.000 0.978 158 R CB 2.147 32.449 30.300 0.004 0.000 1.133 158 R HN 0.535 nan 8.270 nan 0.000 0.484 159 K N 0.000 120.403 120.400 0.005 0.000 2.780 159 K HA 0.000 4.320 4.320 0.000 0.000 0.191 159 K CA 0.000 56.290 56.287 0.005 0.000 0.838 159 K CB 0.000 32.504 32.500 0.006 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543