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 2h16_1_D DATA FIRST_RESID 15 DATA SEQUENCE QEHKVIIVGL DNAGKTTILY QFSMNEVVHT SPXXXXNVEE IVINNTRFLM DATA SEQUENCE WDIXXXXXLR SSWNTYYTNT EFVIVVVDST DRERISVTRE ELYKMLAHED DATA SEQUENCE LRKAGLLIFA NKQDVKECMT VAEISQFLKL TSIKDHQWHI QACCALTGEG DATA SEQUENCE LCQGLEWMMS RL 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.861 176.000 -0.232 0.000 1.003 15 Q CA 0.000 55.696 55.803 -0.179 0.000 1.022 15 Q CB 0.000 28.588 28.738 -0.249 0.000 1.108 16 E N 2.407 122.482 120.200 -0.207 0.000 2.197 16 E HA 0.392 4.740 4.350 -0.004 0.000 0.281 16 E C -0.807 175.663 176.600 -0.217 0.000 0.995 16 E CA -0.706 55.620 56.400 -0.123 0.000 0.808 16 E CB 1.015 30.717 29.700 0.004 0.000 1.093 16 E HN 0.684 nan 8.360 nan 0.000 0.394 17 H N 2.022 121.094 119.070 0.002 0.000 2.556 17 H HA 0.172 4.725 4.556 -0.004 0.000 0.310 17 H C 0.150 175.659 175.328 0.301 0.000 1.057 17 H CA -0.381 55.731 56.048 0.107 0.000 1.264 17 H CB 1.426 31.196 29.762 0.013 0.000 1.404 17 H HN 0.215 nan 8.280 nan 0.000 0.462 18 K N 3.323 123.940 120.400 0.362 0.000 2.339 18 K HA 0.282 4.600 4.320 -0.004 0.000 0.286 18 K C -0.945 175.935 176.600 0.467 0.000 1.050 18 K CA -0.356 56.177 56.287 0.410 0.000 0.956 18 K CB 0.456 33.132 32.500 0.294 0.000 0.990 18 K HN 0.269 nan 8.250 nan 0.000 0.475 19 V N 6.856 127.082 119.914 0.519 0.000 2.577 19 V HA 0.382 4.500 4.120 -0.004 0.000 0.303 19 V C -0.191 176.171 176.094 0.447 0.000 1.042 19 V CA -0.931 61.653 62.300 0.473 0.000 0.872 19 V CB 1.404 33.481 31.823 0.423 0.000 0.998 19 V HN 0.751 nan 8.190 nan 0.000 0.423 20 I N 2.525 123.308 120.570 0.355 0.000 2.562 20 I HA 0.718 4.886 4.170 -0.004 0.000 0.301 20 I C -0.833 175.427 176.117 0.238 0.000 1.003 20 I CA -0.689 60.789 61.300 0.297 0.000 1.127 20 I CB 1.955 40.084 38.000 0.214 0.000 1.304 20 I HN 0.435 nan 8.210 nan 0.000 0.446 21 I N 6.552 127.238 120.570 0.194 0.000 2.382 21 I HA 0.475 4.643 4.170 -0.004 0.000 0.286 21 I C -0.141 176.023 176.117 0.078 0.000 1.002 21 I CA -0.863 60.529 61.300 0.153 0.000 1.135 21 I CB 1.685 39.775 38.000 0.151 0.000 1.288 21 I HN 0.576 nan 8.210 nan 0.000 0.448 22 V N 2.718 122.674 119.914 0.070 0.000 3.113 22 V HA 1.129 5.247 4.120 -0.004 0.000 0.316 22 V C -0.045 176.068 176.094 0.032 0.000 1.125 22 V CA -0.521 61.797 62.300 0.030 0.000 1.026 22 V CB 1.710 33.554 31.823 0.036 0.000 1.080 22 V HN 0.974 nan 8.190 nan 0.000 0.444 23 G N 0.530 109.340 108.800 0.016 0.000 2.350 23 G HA2 0.317 4.275 3.960 -0.004 0.000 0.305 23 G HA3 0.317 4.275 3.960 -0.004 0.000 0.305 23 G C -1.322 173.583 174.900 0.008 0.000 1.479 23 G CA -0.747 44.363 45.100 0.015 0.000 0.949 23 G HN 1.027 nan 8.290 nan 0.000 0.651 24 L N 0.356 121.583 121.223 0.008 0.000 2.476 24 L HA 0.257 4.595 4.340 -0.004 0.000 0.264 24 L C 1.052 177.921 176.870 -0.001 0.000 1.224 24 L CA -0.438 54.405 54.840 0.006 0.000 0.821 24 L CB 0.160 42.223 42.059 0.006 0.000 1.101 24 L HN 0.583 nan 8.230 nan 0.000 0.488 25 D N 0.384 120.783 120.400 -0.002 0.000 2.472 25 D HA -0.006 4.632 4.640 -0.004 0.000 0.237 25 D C 0.849 177.141 176.300 -0.013 0.000 1.141 25 D CA 0.425 54.420 54.000 -0.007 0.000 0.875 25 D CB 0.696 41.493 40.800 -0.004 0.000 1.192 25 D HN 0.857 nan 8.370 nan 0.000 0.450 26 N N -0.353 118.335 118.700 -0.020 0.000 2.965 26 N HA -0.278 4.460 4.740 -0.004 0.000 0.232 26 N C 1.051 176.544 175.510 -0.029 0.000 0.913 26 N CA 1.252 54.286 53.050 -0.027 0.000 0.981 26 N CB -1.279 37.194 38.487 -0.024 0.000 1.077 26 N HN 0.492 nan 8.380 nan 0.000 0.589 27 A N -0.138 122.667 122.820 -0.024 0.000 1.930 27 A HA 0.428 4.745 4.320 -0.004 0.000 0.217 27 A C 1.803 179.365 177.584 -0.035 0.000 1.175 27 A CA 2.066 54.090 52.037 -0.022 0.000 0.627 27 A CB -0.461 18.534 19.000 -0.008 0.000 0.815 27 A HN 1.521 nan 8.150 nan 0.000 0.443 28 G N -1.596 107.175 108.800 -0.048 0.000 2.161 28 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.140 28 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.140 28 G C 0.647 175.491 174.900 -0.095 0.000 1.040 28 G CA 0.432 45.486 45.100 -0.077 0.000 0.735 28 G HN 0.396 nan 8.290 nan 0.000 0.496 29 K N -0.088 120.273 120.400 -0.065 0.000 2.026 29 K HA -0.052 4.266 4.320 -0.004 0.000 0.208 29 K C 2.527 179.075 176.600 -0.087 0.000 1.048 29 K CA 1.864 58.112 56.287 -0.063 0.000 0.929 29 K CB -0.238 32.249 32.500 -0.022 0.000 0.713 29 K HN 0.299 nan 8.250 nan 0.000 0.439 30 T N 0.877 115.389 114.554 -0.070 0.000 2.708 30 T HA -0.117 4.231 4.350 -0.004 0.000 0.266 30 T C 1.986 176.640 174.700 -0.078 0.000 1.037 30 T CA 1.860 63.922 62.100 -0.063 0.000 1.146 30 T CB -0.429 68.402 68.868 -0.061 0.000 0.865 30 T HN 0.285 nan 8.240 nan 0.000 0.435 31 T N 2.273 116.762 114.554 -0.109 0.000 2.746 31 T HA 0.029 4.377 4.350 -0.004 0.000 0.267 31 T C 2.006 176.632 174.700 -0.123 0.000 1.039 31 T CA 0.881 62.917 62.100 -0.106 0.000 1.142 31 T CB -0.428 68.366 68.868 -0.123 0.000 0.866 31 T HN 0.305 nan 8.240 nan 0.000 0.444 32 I N 0.563 120.976 120.570 -0.261 0.000 2.179 32 I HA -0.145 4.023 4.170 -0.004 0.000 0.242 32 I C 2.364 178.017 176.117 -0.774 0.000 1.088 32 I CA 0.949 61.926 61.300 -0.538 0.000 1.357 32 I CB -0.360 37.269 38.000 -0.618 0.000 1.051 32 I HN 0.164 nan 8.210 nan 0.000 0.409 33 L N 0.274 121.200 121.223 -0.496 0.000 2.046 33 L HA -0.274 4.064 4.340 -0.004 0.000 0.208 33 L C 2.473 179.277 176.870 -0.110 0.000 1.077 33 L CA 1.872 56.514 54.840 -0.330 0.000 0.747 33 L CB -1.026 40.987 42.059 -0.077 0.000 0.896 33 L HN 0.274 nan 8.230 nan 0.000 0.432 34 Y N -0.161 120.038 120.300 -0.168 0.000 2.128 34 Y HA -0.291 4.258 4.550 -0.003 0.000 0.284 34 Y C 2.500 178.353 175.900 -0.078 0.000 1.154 34 Y CA 2.141 60.186 58.100 -0.092 0.000 1.149 34 Y CB -0.192 38.213 38.460 -0.091 0.000 0.976 34 Y HN 0.295 nan 8.280 nan 0.000 0.505 35 Q N -0.621 119.149 119.800 -0.050 0.000 2.224 35 Q HA -0.134 4.204 4.340 -0.004 0.000 0.203 35 Q C 2.098 178.086 176.000 -0.021 0.000 0.970 35 Q CA 1.052 56.797 55.803 -0.096 0.000 0.865 35 Q CB -0.527 28.173 28.738 -0.063 0.000 0.922 35 Q HN 0.510 nan 8.270 nan 0.000 0.445 36 F N 0.997 120.891 119.950 -0.094 0.000 2.161 36 F HA -0.153 4.373 4.527 -0.002 0.000 0.300 36 F C 2.446 178.189 175.800 -0.094 0.000 1.089 36 F CA 0.876 58.827 58.000 -0.081 0.000 1.282 36 F CB -0.863 38.106 39.000 -0.051 0.000 1.010 36 F HN -0.029 nan 8.300 nan 0.000 0.485 37 S N -0.788 114.940 115.700 0.047 0.000 2.453 37 S HA -0.099 4.369 4.470 -0.004 0.000 0.231 37 S C 1.878 176.427 174.600 -0.084 0.000 1.005 37 S CA 0.797 58.972 58.200 -0.040 0.000 0.949 37 S CB -0.110 63.022 63.200 -0.113 0.000 0.774 37 S HN 0.176 nan 8.310 nan 0.000 0.510 38 M N 1.138 120.664 119.600 -0.124 0.000 2.502 38 M HA 0.208 4.686 4.480 -0.004 0.000 0.243 38 M C 0.577 176.852 176.300 -0.042 0.000 1.130 38 M CA 0.013 55.249 55.300 -0.106 0.000 1.055 38 M CB -1.165 31.345 32.600 -0.150 0.000 1.457 38 M HN 0.159 nan 8.290 nan 0.000 0.488 39 N N 2.203 120.898 118.700 -0.007 0.000 2.513 39 N HA -0.057 4.680 4.740 -0.004 0.000 0.268 39 N C 0.992 176.490 175.510 -0.021 0.000 1.180 39 N CA 0.204 53.258 53.050 0.007 0.000 0.948 39 N CB 1.320 39.835 38.487 0.048 0.000 1.083 39 N HN 0.214 nan 8.380 nan 0.000 0.455 40 E N 2.691 122.878 120.200 -0.022 0.000 2.147 40 E HA -0.190 4.157 4.350 -0.004 0.000 0.199 40 E C 1.479 178.039 176.600 -0.065 0.000 1.005 40 E CA 1.645 58.023 56.400 -0.037 0.000 0.810 40 E CB 0.164 29.848 29.700 -0.026 0.000 0.736 40 E HN 0.596 nan 8.360 nan 0.000 0.460 41 V N -1.162 118.711 119.914 -0.069 0.000 3.306 41 V HA 0.063 4.181 4.120 -0.004 0.000 0.264 41 V C 1.165 177.172 176.094 -0.145 0.000 1.149 41 V CA 0.100 62.337 62.300 -0.104 0.000 1.143 41 V CB 0.105 31.876 31.823 -0.087 0.000 0.767 41 V HN -0.106 nan 8.190 nan 0.000 0.476 42 V N 2.491 122.341 119.914 -0.107 0.000 2.432 42 V HA 0.328 4.445 4.120 -0.004 0.000 0.275 42 V C 0.431 176.481 176.094 -0.073 0.000 1.043 42 V CA -0.647 61.607 62.300 -0.077 0.000 0.925 42 V CB 0.443 32.252 31.823 -0.024 0.000 0.985 42 V HN 0.511 nan 8.190 nan 0.000 0.466 43 H N 2.874 121.945 119.070 0.003 0.000 3.001 43 H HA 0.040 4.592 4.556 -0.006 0.000 0.334 43 H C 0.772 176.098 175.328 -0.003 0.000 1.034 43 H CA 0.301 56.350 56.048 0.001 0.000 1.420 43 H CB 0.715 30.480 29.762 0.005 0.000 1.405 43 H HN 0.807 nan 8.280 nan 0.000 0.593 44 T N 0.723 115.350 114.554 0.123 0.000 2.940 44 T HA 0.217 4.565 4.350 -0.004 0.000 0.309 44 T C 0.553 175.283 174.700 0.049 0.000 1.056 44 T CA -0.537 61.597 62.100 0.057 0.000 1.137 44 T CB 0.925 69.815 68.868 0.036 0.000 0.976 44 T HN 0.439 nan 8.240 nan 0.000 0.547 45 S N 1.908 117.621 115.700 0.021 0.000 2.543 45 S HA 0.589 5.057 4.470 -0.004 0.000 0.271 45 S C -2.439 172.160 174.600 -0.001 0.000 1.148 45 S CA -1.147 57.061 58.200 0.013 0.000 0.914 45 S CB 0.434 63.646 63.200 0.020 0.000 1.096 45 S HN 0.856 nan 8.310 nan 0.000 0.471 52 V N 0.641 120.475 119.914 -0.134 0.000 2.385 52 V HA 0.798 4.916 4.120 -0.004 0.000 0.277 52 V C -0.211 175.737 176.094 -0.244 0.000 1.012 52 V CA -0.049 62.041 62.300 -0.350 0.000 0.832 52 V CB 0.753 32.197 31.823 -0.632 0.000 1.028 52 V HN 0.410 nan 8.190 nan 0.000 0.436 53 E N 2.519 122.626 120.200 -0.155 0.000 2.199 53 E HA 0.602 4.950 4.350 -0.004 0.000 0.269 53 E C -0.411 176.173 176.600 -0.027 0.000 0.899 53 E CA -0.846 55.518 56.400 -0.060 0.000 0.772 53 E CB 1.865 31.574 29.700 0.014 0.000 1.155 53 E HN 0.728 nan 8.360 nan 0.000 0.408 54 E N 1.913 122.108 120.200 -0.008 0.000 2.223 54 E HA 0.297 4.645 4.350 -0.004 0.000 0.282 54 E C -0.716 175.936 176.600 0.087 0.000 1.046 54 E CA -0.377 56.050 56.400 0.045 0.000 0.857 54 E CB 0.466 30.182 29.700 0.026 0.000 1.055 54 E HN 0.440 nan 8.360 nan 0.000 0.409 55 I N 5.422 126.083 120.570 0.152 0.000 2.389 55 I HA 0.244 4.412 4.170 -0.004 0.000 0.288 55 I C -0.373 175.878 176.117 0.222 0.000 0.999 55 I CA -0.756 60.639 61.300 0.158 0.000 1.129 55 I CB 1.438 39.510 38.000 0.119 0.000 1.288 55 I HN 0.274 nan 8.210 nan 0.000 0.444 56 V N 7.738 127.760 119.914 0.180 0.000 2.459 56 V HA 0.534 4.652 4.120 -0.004 0.000 0.295 56 V C 0.039 176.273 176.094 0.233 0.000 1.029 56 V CA -0.515 61.913 62.300 0.212 0.000 0.874 56 V CB 2.360 34.287 31.823 0.174 0.000 0.985 56 V HN 0.440 nan 8.190 nan 0.000 0.438 57 I N 5.137 125.836 120.570 0.215 0.000 2.447 57 I HA 0.485 4.653 4.170 -0.004 0.000 0.287 57 I C 0.403 176.584 176.117 0.107 0.000 1.023 57 I CA -0.382 60.979 61.300 0.103 0.000 1.083 57 I CB 1.703 39.761 38.000 0.096 0.000 1.245 57 I HN 0.702 nan 8.210 nan 0.000 0.434 58 N N 4.171 122.906 118.700 0.059 0.000 1.347 58 N HA -0.299 4.439 4.740 -0.004 0.000 0.141 58 N C 0.455 176.104 175.510 0.232 0.000 0.677 58 N CA 1.820 54.963 53.050 0.155 0.000 1.016 58 N CB -0.632 37.885 38.487 0.050 0.000 1.268 58 N HN 0.656 nan 8.380 nan 0.000 0.487 59 N N 0.926 119.683 118.700 0.096 0.000 2.230 59 N HA 0.099 4.836 4.740 -0.004 0.000 0.202 59 N C -0.545 174.971 175.510 0.012 0.000 1.119 59 N CA 0.393 53.470 53.050 0.045 0.000 0.851 59 N CB 0.376 38.875 38.487 0.019 0.000 0.990 59 N HN 0.393 nan 8.380 nan 0.000 0.497 60 T N 1.547 116.102 114.554 0.002 0.000 2.749 60 T HA 0.348 4.696 4.350 -0.004 0.000 0.287 60 T C 0.428 175.047 174.700 -0.135 0.000 0.970 60 T CA -0.511 61.521 62.100 -0.112 0.000 0.980 60 T CB 1.389 70.120 68.868 -0.227 0.000 0.924 60 T HN -0.060 nan 8.240 nan 0.000 0.456 61 R N 2.634 123.056 120.500 -0.130 0.000 2.229 61 R HA 0.448 4.786 4.340 -0.004 0.000 0.328 61 R C -0.950 175.261 176.300 -0.148 0.000 1.009 61 R CA -0.403 55.659 56.100 -0.063 0.000 0.864 61 R CB 0.707 31.002 30.300 -0.008 0.000 1.085 61 R HN 0.488 nan 8.270 nan 0.000 0.453 62 F N 2.667 122.698 119.950 0.135 0.000 2.443 62 F HA 0.305 4.830 4.527 -0.004 0.000 0.335 62 F C -0.025 175.850 175.800 0.125 0.000 1.104 62 F CA -1.144 56.954 58.000 0.163 0.000 1.013 62 F CB 1.331 40.391 39.000 0.100 0.000 1.136 62 F HN 0.197 nan 8.300 nan 0.000 0.470 63 L N 5.372 126.795 121.223 0.333 0.000 2.276 63 L HA 0.500 4.838 4.340 -0.004 0.000 0.286 63 L C -0.828 176.183 176.870 0.235 0.000 1.024 63 L CA -0.599 54.357 54.840 0.192 0.000 0.826 63 L CB 0.530 42.696 42.059 0.179 0.000 1.211 63 L HN 0.506 nan 8.230 nan 0.000 0.422 64 M N 4.916 124.577 119.600 0.101 0.000 2.149 64 M HA 0.277 4.755 4.480 -0.004 0.000 0.342 64 M C -1.497 174.814 176.300 0.018 0.000 1.068 64 M CA -0.258 55.149 55.300 0.178 0.000 0.991 64 M CB 1.084 33.816 32.600 0.220 0.000 1.596 64 M HN 0.500 nan 8.290 nan 0.000 0.439 65 W N 2.115 123.502 121.300 0.145 0.000 2.294 65 W HA 0.280 4.937 4.660 -0.004 0.000 0.314 65 W C -0.028 176.525 176.519 0.058 0.000 1.044 65 W CA -0.447 56.958 57.345 0.100 0.000 1.284 65 W CB 0.481 30.003 29.460 0.103 0.000 1.231 65 W HN 0.472 nan 8.180 nan 0.000 0.419 66 D N 4.018 124.538 120.400 0.200 0.000 2.352 66 D HA 0.098 4.736 4.640 -0.004 0.000 0.245 66 D C 0.326 176.675 176.300 0.081 0.000 1.224 66 D CA -0.115 53.952 54.000 0.112 0.000 0.879 66 D CB 0.532 41.368 40.800 0.060 0.000 1.057 66 D HN 0.019 nan 8.370 nan 0.000 0.491 74 R N 0.746 121.217 120.500 -0.049 0.000 2.240 74 R HA 0.167 4.505 4.340 -0.004 0.000 0.203 74 R C 0.935 177.173 176.300 -0.103 0.000 1.011 74 R CA 0.291 56.352 56.100 -0.066 0.000 1.007 74 R CB 0.240 30.511 30.300 -0.049 0.000 0.911 74 R HN 0.174 nan 8.270 nan 0.000 0.468 75 S N 0.407 116.047 115.700 -0.099 0.000 2.549 75 S HA 0.064 4.532 4.470 -0.004 0.000 0.279 75 S C 1.041 175.515 174.600 -0.210 0.000 1.321 75 S CA -0.360 57.757 58.200 -0.138 0.000 1.054 75 S CB 1.128 64.284 63.200 -0.074 0.000 0.899 75 S HN 0.144 nan 8.310 nan 0.000 0.497 76 S N 4.033 119.482 115.700 -0.418 0.000 2.481 76 S HA 0.078 4.546 4.470 -0.004 0.000 0.231 76 S C -0.246 174.129 174.600 -0.375 0.000 0.996 76 S CA 0.357 58.225 58.200 -0.553 0.000 0.942 76 S CB -0.065 62.503 63.200 -1.054 0.000 0.768 76 S HN 0.708 nan 8.310 nan 0.000 0.520 77 W N 2.120 123.367 121.300 -0.088 0.000 2.785 77 W HA 0.444 5.103 4.660 -0.003 0.000 0.333 77 W C -0.387 176.018 176.519 -0.191 0.000 1.062 77 W CA -1.698 55.579 57.345 -0.114 0.000 1.233 77 W CB 0.341 29.736 29.460 -0.107 0.000 1.413 77 W HN -0.062 nan 8.180 nan 0.000 0.489 78 N N 1.593 120.301 118.700 0.013 0.000 2.430 78 N HA 0.026 4.764 4.740 -0.004 0.000 0.265 78 N C 0.877 176.215 175.510 -0.286 0.000 1.100 78 N CA 0.557 53.458 53.050 -0.248 0.000 0.961 78 N CB 1.335 39.666 38.487 -0.260 0.000 1.075 78 N HN 0.454 nan 8.380 nan 0.000 0.478 79 T N 0.806 115.081 114.554 -0.464 0.000 3.040 79 T HA 0.092 4.440 4.350 -0.004 0.000 0.250 79 T C 1.506 176.002 174.700 -0.339 0.000 1.058 79 T CA 0.096 61.985 62.100 -0.351 0.000 0.988 79 T CB -0.420 68.267 68.868 -0.301 0.000 0.993 79 T HN 0.532 nan 8.240 nan 0.000 0.519 80 Y N 0.490 120.571 120.300 -0.365 0.000 2.165 80 Y HA -0.157 4.391 4.550 -0.004 0.000 0.286 80 Y C 1.987 177.771 175.900 -0.193 0.000 1.155 80 Y CA 0.818 58.682 58.100 -0.394 0.000 1.164 80 Y CB -0.352 37.767 38.460 -0.567 0.000 0.978 80 Y HN 0.231 nan 8.280 nan 0.000 0.513 81 Y N -0.485 119.832 120.300 0.029 0.000 2.500 81 Y HA 0.062 4.610 4.550 -0.004 0.000 0.270 81 Y C 0.983 176.868 175.900 -0.025 0.000 1.134 81 Y CA -0.578 57.517 58.100 -0.008 0.000 1.293 81 Y CB -0.961 37.470 38.460 -0.048 0.000 1.063 81 Y HN -0.201 nan 8.280 nan 0.000 0.534 82 T N 2.194 116.781 114.554 0.055 0.000 2.817 82 T HA -0.006 4.342 4.350 -0.004 0.000 0.295 82 T C 0.636 175.333 174.700 -0.006 0.000 0.958 82 T CA 0.219 62.314 62.100 -0.009 0.000 1.157 82 T CB -0.131 68.671 68.868 -0.109 0.000 0.898 82 T HN 0.342 nan 8.240 nan 0.000 0.536 83 N N 1.062 119.766 118.700 0.007 0.000 2.741 83 N HA -0.160 4.578 4.740 -0.004 0.000 0.251 83 N C -0.352 175.186 175.510 0.047 0.000 1.112 83 N CA 1.099 54.156 53.050 0.011 0.000 0.750 83 N CB -1.193 37.289 38.487 -0.008 0.000 1.119 83 N HN 0.633 nan 8.380 nan 0.000 0.561 84 T N 0.044 114.641 114.554 0.071 0.000 2.794 84 T HA 0.142 4.490 4.350 -0.004 0.000 0.296 84 T C 1.292 176.032 174.700 0.067 0.000 0.949 84 T CA -0.108 62.060 62.100 0.113 0.000 1.101 84 T CB 1.094 70.054 68.868 0.154 0.000 0.905 84 T HN 0.141 nan 8.240 nan 0.000 0.516 85 E N 1.675 121.922 120.200 0.077 0.000 2.216 85 E HA 0.135 4.483 4.350 -0.004 0.000 0.192 85 E C -0.452 175.869 176.600 -0.465 0.000 0.973 85 E CA 0.615 56.924 56.400 -0.152 0.000 0.851 85 E CB 0.404 30.058 29.700 -0.075 0.000 0.804 85 E HN 0.494 nan 8.360 nan 0.000 0.477 86 F N 0.146 120.223 119.950 0.212 0.000 2.569 86 F HA 0.335 4.859 4.527 -0.005 0.000 0.312 86 F C -0.547 175.359 175.800 0.177 0.000 1.109 86 F CA -1.109 57.012 58.000 0.202 0.000 0.919 86 F CB 1.733 40.857 39.000 0.206 0.000 1.211 86 F HN -0.366 nan 8.300 nan 0.000 0.446 87 V N 4.427 124.534 119.914 0.323 0.000 2.417 87 V HA 0.440 4.558 4.120 -0.004 0.000 0.291 87 V C -0.095 176.120 176.094 0.202 0.000 1.024 87 V CA -0.690 61.737 62.300 0.210 0.000 0.861 87 V CB 1.739 33.607 31.823 0.076 0.000 0.985 87 V HN 0.545 nan 8.190 nan 0.000 0.436 88 I N 5.221 125.909 120.570 0.196 0.000 2.312 88 I HA 0.354 4.522 4.170 -0.004 0.000 0.290 88 I C -0.441 175.753 176.117 0.128 0.000 1.008 88 I CA -0.552 60.850 61.300 0.170 0.000 1.226 88 I CB 1.654 39.823 38.000 0.282 0.000 1.371 88 I HN 0.281 nan 8.210 nan 0.000 0.468 89 V N 7.711 127.665 119.914 0.067 0.000 2.350 89 V HA 0.268 4.386 4.120 -0.004 0.000 0.276 89 V C 0.173 176.318 176.094 0.085 0.000 1.028 89 V CA -0.639 61.688 62.300 0.044 0.000 0.860 89 V CB 1.625 33.433 31.823 -0.026 0.000 0.990 89 V HN 0.373 nan 8.190 nan 0.000 0.453 90 V N 6.101 126.073 119.914 0.097 0.000 2.407 90 V HA 0.460 4.578 4.120 -0.004 0.000 0.278 90 V C -0.055 176.071 176.094 0.053 0.000 1.037 90 V CA -0.455 61.911 62.300 0.109 0.000 0.900 90 V CB 1.676 33.547 31.823 0.079 0.000 0.983 90 V HN 0.604 nan 8.190 nan 0.000 0.459 91 V N 3.429 123.375 119.914 0.053 0.000 2.444 91 V HA 0.339 4.457 4.120 -0.004 0.000 0.294 91 V C -0.299 175.800 176.094 0.009 0.000 1.022 91 V CA -0.702 61.610 62.300 0.020 0.000 0.850 91 V CB 1.928 33.758 31.823 0.012 0.000 0.992 91 V HN 0.905 nan 8.190 nan 0.000 0.426 92 D N 3.158 123.552 120.400 -0.009 0.000 2.338 92 D HA 0.118 4.756 4.640 -0.004 0.000 0.255 92 D C 1.176 177.459 176.300 -0.029 0.000 1.237 92 D CA 0.319 54.308 54.000 -0.020 0.000 0.883 92 D CB 1.508 42.292 40.800 -0.026 0.000 1.087 92 D HN 0.464 nan 8.370 nan 0.000 0.485 93 S N 1.941 117.627 115.700 -0.023 0.000 2.474 93 S HA -0.142 4.326 4.470 -0.004 0.000 0.235 93 S C 1.923 176.498 174.600 -0.042 0.000 0.997 93 S CA 1.367 59.548 58.200 -0.030 0.000 0.949 93 S CB -0.131 63.059 63.200 -0.016 0.000 0.766 93 S HN 0.788 nan 8.310 nan 0.000 0.517 94 T N -0.977 113.554 114.554 -0.039 0.000 3.067 94 T HA 0.008 4.356 4.350 -0.004 0.000 0.261 94 T C 0.532 175.201 174.700 -0.051 0.000 1.110 94 T CA 0.448 62.524 62.100 -0.041 0.000 1.113 94 T CB -0.151 68.697 68.868 -0.033 0.000 0.917 94 T HN 0.057 nan 8.240 nan 0.000 0.499 95 D N 1.220 121.585 120.400 -0.058 0.000 2.500 95 D HA 0.281 4.919 4.640 -0.004 0.000 0.219 95 D C 1.027 177.269 176.300 -0.097 0.000 1.137 95 D CA -0.407 53.554 54.000 -0.064 0.000 0.946 95 D CB 0.563 41.333 40.800 -0.050 0.000 1.022 95 D HN 0.262 nan 8.370 nan 0.000 0.518 96 R N 1.512 121.950 120.500 -0.103 0.000 2.189 96 R HA -0.058 4.279 4.340 -0.004 0.000 0.223 96 R C 1.694 177.900 176.300 -0.155 0.000 1.092 96 R CA 0.755 56.765 56.100 -0.151 0.000 0.989 96 R CB 0.380 30.608 30.300 -0.120 0.000 0.876 96 R HN 0.450 nan 8.270 nan 0.000 0.457 97 E N 0.732 120.874 120.200 -0.095 0.000 2.086 97 E HA -0.064 4.284 4.350 -0.004 0.000 0.190 97 E C 1.621 178.188 176.600 -0.054 0.000 0.975 97 E CA 0.480 56.840 56.400 -0.066 0.000 0.813 97 E CB 0.301 29.979 29.700 -0.036 0.000 0.768 97 E HN 0.193 nan 8.360 nan 0.000 0.457 98 R N 0.440 120.908 120.500 -0.053 0.000 2.307 98 R HA 0.066 4.403 4.340 -0.004 0.000 0.199 98 R C 2.318 178.600 176.300 -0.029 0.000 1.000 98 R CA 0.162 56.246 56.100 -0.027 0.000 1.023 98 R CB -0.114 30.174 30.300 -0.020 0.000 0.908 98 R HN 0.309 nan 8.270 nan 0.000 0.473 99 I N 1.530 122.039 120.570 -0.102 0.000 2.335 99 I HA -0.309 3.859 4.170 -0.004 0.000 0.251 99 I C 2.070 178.244 176.117 0.095 0.000 1.129 99 I CA 1.580 62.808 61.300 -0.120 0.000 1.402 99 I CB -0.018 37.756 38.000 -0.378 0.000 1.069 99 I HN 0.193 nan 8.210 nan 0.000 0.424 100 S N -0.309 115.475 115.700 0.139 0.000 2.399 100 S HA -0.131 4.336 4.470 -0.004 0.000 0.231 100 S C 1.830 176.544 174.600 0.190 0.000 1.022 100 S CA 1.278 59.680 58.200 0.336 0.000 0.983 100 S CB -0.893 62.478 63.200 0.284 0.000 0.803 100 S HN 0.331 nan 8.310 nan 0.000 0.480 101 V N 2.123 122.103 119.914 0.110 0.000 2.323 101 V HA -0.137 3.981 4.120 -0.004 0.000 0.244 101 V C 2.879 179.023 176.094 0.083 0.000 1.041 101 V CA 2.179 64.528 62.300 0.081 0.000 1.025 101 V CB -1.566 30.287 31.823 0.050 0.000 0.656 101 V HN 0.554 nan 8.190 nan 0.000 0.451 102 T N -0.158 114.440 114.554 0.075 0.000 2.665 102 T HA -0.286 4.061 4.350 -0.004 0.000 0.268 102 T C 2.044 176.789 174.700 0.074 0.000 1.035 102 T CA 2.105 64.240 62.100 0.058 0.000 1.151 102 T CB -0.295 68.598 68.868 0.041 0.000 0.862 102 T HN 0.404 nan 8.240 nan 0.000 0.438 103 R N 0.866 121.458 120.500 0.154 0.000 2.073 103 R HA -0.135 4.203 4.340 -0.004 0.000 0.234 103 R C 2.467 178.884 176.300 0.195 0.000 1.134 103 R CA 1.943 58.156 56.100 0.189 0.000 0.952 103 R CB -0.215 30.237 30.300 0.253 0.000 0.850 103 R HN 0.553 nan 8.270 nan 0.000 0.433 104 E N 0.049 120.340 120.200 0.152 0.000 2.058 104 E HA -0.223 4.125 4.350 -0.004 0.000 0.194 104 E C 1.589 178.258 176.600 0.114 0.000 0.997 104 E CA 1.525 58.004 56.400 0.132 0.000 0.801 104 E CB 0.078 29.835 29.700 0.095 0.000 0.746 104 E HN 0.344 nan 8.360 nan 0.000 0.450 105 E N 0.552 120.800 120.200 0.079 0.000 2.106 105 E HA -0.175 4.173 4.350 -0.004 0.000 0.192 105 E C 2.192 178.796 176.600 0.007 0.000 0.984 105 E CA 0.524 56.960 56.400 0.059 0.000 0.806 105 E CB -0.368 29.363 29.700 0.051 0.000 0.750 105 E HN 0.292 nan 8.360 nan 0.000 0.458 106 L N 0.224 121.409 121.223 -0.063 0.000 1.989 106 L HA -0.208 4.130 4.340 -0.004 0.000 0.211 106 L C 2.123 178.795 176.870 -0.330 0.000 1.071 106 L CA 1.791 56.480 54.840 -0.251 0.000 0.749 106 L CB -0.759 41.062 42.059 -0.398 0.000 0.890 106 L HN 0.022 nan 8.230 nan 0.000 0.431 107 Y N -0.239 120.041 120.300 -0.033 0.000 2.337 107 Y HA -0.084 4.464 4.550 -0.003 0.000 0.293 107 Y C 2.478 178.383 175.900 0.008 0.000 1.123 107 Y CA 1.145 59.226 58.100 -0.032 0.000 1.201 107 Y CB -0.383 38.051 38.460 -0.043 0.000 1.011 107 Y HN 0.179 nan 8.280 nan 0.000 0.545 108 K N -0.144 120.346 120.400 0.149 0.000 2.063 108 K HA -0.239 4.079 4.320 -0.004 0.000 0.208 108 K C 2.211 178.940 176.600 0.215 0.000 1.048 108 K CA 1.873 58.255 56.287 0.157 0.000 0.928 108 K CB -0.253 32.343 32.500 0.160 0.000 0.713 108 K HN 0.302 nan 8.250 nan 0.000 0.442 109 M N 0.711 120.377 119.600 0.110 0.000 2.099 109 M HA -0.138 4.339 4.480 -0.004 0.000 0.262 109 M C 1.718 177.989 176.300 -0.049 0.000 1.067 109 M CA 1.538 56.829 55.300 -0.015 0.000 1.124 109 M CB 0.042 32.543 32.600 -0.166 0.000 1.353 109 M HN 0.108 nan 8.290 nan 0.000 0.410 110 L N 0.131 121.299 121.223 -0.092 0.000 2.353 110 L HA -0.109 4.229 4.340 -0.004 0.000 0.220 110 L C 2.503 179.416 176.870 0.071 0.000 1.133 110 L CA 0.701 55.484 54.840 -0.095 0.000 0.798 110 L CB -0.889 41.065 42.059 -0.176 0.000 0.922 110 L HN 0.395 nan 8.230 nan 0.000 0.445 111 A N -1.439 121.445 122.820 0.106 0.000 2.168 111 A HA -0.097 4.221 4.320 -0.004 0.000 0.215 111 A C 0.412 178.011 177.584 0.025 0.000 1.152 111 A CA 0.343 52.421 52.037 0.069 0.000 0.716 111 A CB -0.724 18.292 19.000 0.027 0.000 0.794 111 A HN 0.349 nan 8.150 nan 0.000 0.465 112 H N 0.477 119.548 119.070 0.001 0.000 2.848 112 H HA 0.164 4.718 4.556 -0.004 0.000 0.317 112 H C 1.081 176.425 175.328 0.027 0.000 1.046 112 H CA -0.081 55.979 56.048 0.019 0.000 1.470 112 H CB 0.736 30.496 29.762 -0.004 0.000 1.483 112 H HN 0.242 nan 8.280 nan 0.000 0.548 113 E N 2.473 122.745 120.200 0.119 0.000 2.160 113 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 113 E C 1.042 177.698 176.600 0.094 0.000 0.991 113 E CA 0.954 57.406 56.400 0.086 0.000 0.810 113 E CB 0.162 29.896 29.700 0.056 0.000 0.742 113 E HN 0.694 nan 8.360 nan 0.000 0.466 114 D N 0.263 120.742 120.400 0.133 0.000 2.182 114 D HA -0.132 4.506 4.640 -0.004 0.000 0.201 114 D C 1.578 177.926 176.300 0.079 0.000 0.986 114 D CA 0.740 54.807 54.000 0.112 0.000 0.847 114 D CB 0.001 40.908 40.800 0.178 0.000 0.942 114 D HN 0.219 nan 8.370 nan 0.000 0.467 115 L N 0.623 121.887 121.223 0.068 0.000 2.653 115 L HA 0.190 4.528 4.340 -0.004 0.000 0.231 115 L C 2.107 179.087 176.870 0.183 0.000 1.153 115 L CA -0.158 54.715 54.840 0.054 0.000 0.933 115 L CB 0.069 42.076 42.059 -0.087 0.000 1.175 115 L HN -0.010 nan 8.230 nan 0.000 0.473 116 R N 0.565 121.137 120.500 0.119 0.000 2.127 116 R HA -0.177 4.161 4.340 -0.004 0.000 0.238 116 R C 1.391 177.657 176.300 -0.056 0.000 1.134 116 R CA 1.403 57.526 56.100 0.040 0.000 0.975 116 R CB -0.303 29.996 30.300 -0.001 0.000 0.865 116 R HN 0.257 nan 8.270 nan 0.000 0.447 117 K N 0.323 120.723 120.400 -0.001 0.000 2.358 117 K HA 0.278 4.596 4.320 -0.004 0.000 0.197 117 K C 0.109 176.700 176.600 -0.015 0.000 1.025 117 K CA 0.145 56.413 56.287 -0.031 0.000 1.104 117 K CB 1.095 33.572 32.500 -0.039 0.000 0.855 117 K HN 0.216 nan 8.250 nan 0.000 0.531 118 A N 1.452 124.313 122.820 0.068 0.000 2.440 118 A HA 0.455 4.772 4.320 -0.004 0.000 0.251 118 A C 0.528 178.198 177.584 0.143 0.000 1.089 118 A CA -0.199 51.852 52.037 0.024 0.000 0.779 118 A CB 0.316 19.344 19.000 0.048 0.000 1.022 118 A HN 0.263 nan 8.150 nan 0.000 0.492 119 G N -0.028 108.776 108.800 0.007 0.000 2.476 119 G HA2 0.496 4.454 3.960 -0.004 0.000 0.269 119 G HA3 0.496 4.454 3.960 -0.004 0.000 0.269 119 G C -0.758 174.461 174.900 0.531 0.000 1.195 119 G CA -0.317 45.028 45.100 0.408 0.000 0.843 119 G HN 0.931 nan 8.290 nan 0.000 0.545 120 L N 1.744 123.297 121.223 0.550 0.000 2.343 120 L HA 0.652 4.990 4.340 -0.004 0.000 0.278 120 L C -1.044 175.912 176.870 0.142 0.000 0.996 120 L CA -0.976 54.032 54.840 0.281 0.000 0.831 120 L CB 1.700 43.830 42.059 0.118 0.000 1.232 120 L HN 0.393 nan 8.230 nan 0.000 0.413 121 L N 6.647 127.916 121.223 0.075 0.000 2.305 121 L HA 0.636 4.974 4.340 -0.004 0.000 0.284 121 L C -1.107 175.625 176.870 -0.230 0.000 1.013 121 L CA -0.076 54.653 54.840 -0.185 0.000 0.819 121 L CB 1.193 43.160 42.059 -0.154 0.000 1.227 121 L HN 0.554 nan 8.230 nan 0.000 0.417 122 I N 5.475 125.872 120.570 -0.288 0.000 2.339 122 I HA 0.284 4.452 4.170 -0.004 0.000 0.290 122 I C -0.919 175.043 176.117 -0.258 0.000 0.994 122 I CA -0.353 60.827 61.300 -0.200 0.000 1.191 122 I CB 0.967 38.889 38.000 -0.130 0.000 1.343 122 I HN 0.441 nan 8.210 nan 0.000 0.458 123 F N 4.886 124.832 119.950 -0.007 0.000 2.371 123 F HA 0.420 4.944 4.527 -0.004 0.000 0.363 123 F C 0.765 176.552 175.800 -0.022 0.000 1.122 123 F CA -0.708 57.289 58.000 -0.005 0.000 1.129 123 F CB 1.359 40.370 39.000 0.017 0.000 1.173 123 F HN 0.455 nan 8.300 nan 0.000 0.489 124 A N 4.249 127.173 122.820 0.173 0.000 2.666 124 A HA 0.310 4.627 4.320 -0.004 0.000 0.312 124 A C 0.169 177.804 177.584 0.086 0.000 1.471 124 A CA -0.390 51.698 52.037 0.086 0.000 1.134 124 A CB -0.614 18.409 19.000 0.038 0.000 1.129 124 A HN 0.689 nan 8.150 nan 0.000 0.539 125 N N 1.281 120.017 118.700 0.060 0.000 2.458 125 N HA 0.293 5.031 4.740 -0.004 0.000 0.271 125 N C 0.082 175.586 175.510 -0.009 0.000 1.210 125 N CA -0.169 52.888 53.050 0.011 0.000 0.978 125 N CB 0.342 38.817 38.487 -0.019 0.000 1.206 125 N HN 0.504 nan 8.380 nan 0.000 0.536 126 K N -0.154 120.230 120.400 -0.027 0.000 3.129 126 K HA -0.194 4.123 4.320 -0.004 0.000 0.273 126 K C 0.011 176.601 176.600 -0.017 0.000 1.123 126 K CA 0.250 56.521 56.287 -0.027 0.000 0.800 126 K CB -1.178 31.305 32.500 -0.029 0.000 1.238 126 K HN 0.614 nan 8.250 nan 0.000 0.492 127 Q N 0.864 120.659 119.800 -0.009 0.000 2.437 127 Q HA -0.137 4.201 4.340 -0.004 0.000 0.210 127 Q C 1.621 177.618 176.000 -0.006 0.000 0.972 127 Q CA 1.710 57.512 55.803 -0.003 0.000 0.903 127 Q CB -0.041 28.702 28.738 0.009 0.000 0.967 127 Q HN 0.652 nan 8.270 nan 0.000 0.486 128 D N -0.457 119.937 120.400 -0.011 0.000 2.269 128 D HA -0.072 4.566 4.640 -0.004 0.000 0.208 128 D C 0.489 176.782 176.300 -0.013 0.000 0.963 128 D CA 0.197 54.190 54.000 -0.011 0.000 0.864 128 D CB 0.056 40.847 40.800 -0.015 0.000 0.936 128 D HN -0.065 nan 8.370 nan 0.000 0.505 129 V N 1.497 121.402 119.914 -0.015 0.000 2.488 129 V HA 0.046 4.164 4.120 -0.004 0.000 0.277 129 V C 0.634 176.719 176.094 -0.014 0.000 1.046 129 V CA -0.777 61.513 62.300 -0.016 0.000 0.986 129 V CB 1.180 32.991 31.823 -0.020 0.000 0.989 129 V HN -0.039 nan 8.190 nan 0.000 0.475 130 K N 3.592 123.984 120.400 -0.013 0.000 2.485 130 K HA 0.062 4.380 4.320 -0.004 0.000 0.277 130 K C 0.798 177.389 176.600 -0.014 0.000 0.990 130 K CA 0.016 56.296 56.287 -0.012 0.000 0.994 130 K CB -0.054 32.440 32.500 -0.010 0.000 0.906 130 K HN 0.955 nan 8.250 nan 0.000 0.488 131 E N -3.039 117.153 120.200 -0.013 0.000 3.286 131 E HA -0.204 4.143 4.350 -0.004 0.000 0.292 131 E C 0.557 177.145 176.600 -0.021 0.000 0.928 131 E CA 1.132 57.522 56.400 -0.015 0.000 0.982 131 E CB -3.065 26.626 29.700 -0.016 0.000 1.500 131 E HN 0.872 nan 8.360 nan 0.000 0.441 132 C N -1.072 118.216 119.300 -0.020 0.000 2.649 132 C HA 0.541 4.999 4.460 -0.004 0.000 0.377 132 C C 1.684 176.658 174.990 -0.027 0.000 1.321 132 C CA -0.988 58.015 59.018 -0.026 0.000 2.368 132 C CB 0.039 27.766 27.740 -0.022 0.000 2.597 132 C HN 0.324 nan 8.230 nan 0.000 0.678 133 M N 2.861 122.439 119.600 -0.037 0.000 2.245 133 M HA 0.227 4.704 4.480 -0.004 0.000 0.344 133 M C 1.087 177.376 176.300 -0.019 0.000 1.170 133 M CA 0.544 55.822 55.300 -0.036 0.000 1.135 133 M CB 0.598 33.162 32.600 -0.061 0.000 1.574 133 M HN 0.989 nan 8.290 nan 0.000 0.452 134 T N -0.589 113.960 114.554 -0.009 0.000 2.868 134 T HA 0.229 4.577 4.350 -0.004 0.000 0.292 134 T C 1.154 175.857 174.700 0.005 0.000 1.028 134 T CA -1.116 60.984 62.100 0.001 0.000 1.059 134 T CB 0.870 69.742 68.868 0.006 0.000 0.991 134 T HN 0.440 nan 8.240 nan 0.000 0.531 135 V N 1.919 121.838 119.914 0.008 0.000 2.392 135 V HA -0.153 3.965 4.120 -0.004 0.000 0.249 135 V C 3.060 179.165 176.094 0.019 0.000 1.059 135 V CA 2.250 64.556 62.300 0.009 0.000 1.051 135 V CB -1.723 30.102 31.823 0.003 0.000 0.658 135 V HN 1.078 nan 8.190 nan 0.000 0.455 136 A N -0.334 122.501 122.820 0.024 0.000 1.898 136 A HA -0.206 4.111 4.320 -0.004 0.000 0.216 136 A C 2.192 179.801 177.584 0.042 0.000 1.181 136 A CA 1.663 53.721 52.037 0.036 0.000 0.620 136 A CB -0.421 18.599 19.000 0.033 0.000 0.819 136 A HN 0.606 nan 8.150 nan 0.000 0.442 137 E N -0.248 119.973 120.200 0.035 0.000 2.077 137 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 137 E C 1.839 178.481 176.600 0.069 0.000 0.989 137 E CA 1.285 57.712 56.400 0.045 0.000 0.800 137 E CB -0.299 29.412 29.700 0.019 0.000 0.746 137 E HN 0.706 nan 8.360 nan 0.000 0.452 138 I N 0.543 121.137 120.570 0.040 0.000 2.179 138 I HA -0.270 3.897 4.170 -0.004 0.000 0.242 138 I C 2.662 178.818 176.117 0.064 0.000 1.088 138 I CA 0.817 62.146 61.300 0.049 0.000 1.357 138 I CB -0.284 37.721 38.000 0.009 0.000 1.051 138 I HN 0.064 nan 8.210 nan 0.000 0.409 139 S N 0.168 115.887 115.700 0.033 0.000 2.359 139 S HA -0.315 4.153 4.470 -0.004 0.000 0.224 139 S C 2.090 176.694 174.600 0.007 0.000 1.035 139 S CA 2.036 60.236 58.200 -0.001 0.000 1.018 139 S CB -0.270 62.965 63.200 0.058 0.000 0.876 139 S HN 0.480 nan 8.310 nan 0.000 0.448 140 Q N -0.915 118.917 119.800 0.053 0.000 2.046 140 Q HA -0.130 4.208 4.340 -0.004 0.000 0.200 140 Q C 1.951 177.987 176.000 0.059 0.000 0.975 140 Q CA 1.812 57.645 55.803 0.050 0.000 0.836 140 Q CB -0.379 28.397 28.738 0.064 0.000 0.896 140 Q HN 0.674 nan 8.270 nan 0.000 0.428 141 F N 0.736 120.672 119.950 -0.023 0.000 2.134 141 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 141 F C 1.531 177.324 175.800 -0.011 0.000 1.097 141 F CA 1.289 59.279 58.000 -0.017 0.000 1.264 141 F CB 0.046 39.039 39.000 -0.013 0.000 1.001 141 F HN 0.065 nan 8.300 nan 0.000 0.479 142 L N 0.336 121.636 121.223 0.128 0.000 2.610 142 L HA -0.053 4.285 4.340 -0.004 0.000 0.232 142 L C 0.675 177.548 176.870 0.005 0.000 1.149 142 L CA 0.520 55.397 54.840 0.061 0.000 0.872 142 L CB -0.810 41.264 42.059 0.024 0.000 0.992 142 L HN 0.128 nan 8.230 nan 0.000 0.447 143 K N -0.402 119.953 120.400 -0.074 0.000 3.077 143 K HA -0.210 4.107 4.320 -0.004 0.000 0.264 143 K C 0.965 177.483 176.600 -0.137 0.000 1.008 143 K CA 0.099 56.330 56.287 -0.093 0.000 0.740 143 K CB -1.884 30.538 32.500 -0.130 0.000 1.273 143 K HN 0.330 nan 8.250 nan 0.000 0.477 144 L N -0.104 120.940 121.223 -0.298 0.000 2.083 144 L HA -0.173 4.165 4.340 -0.004 0.000 0.209 144 L C 2.556 179.104 176.870 -0.537 0.000 1.083 144 L CA 2.154 56.526 54.840 -0.780 0.000 0.752 144 L CB -0.782 40.425 42.059 -1.419 0.000 0.899 144 L HN 0.530 nan 8.230 nan 0.000 0.433 145 T N -4.772 109.750 114.554 -0.052 0.000 3.163 145 T HA -0.027 4.321 4.350 -0.004 0.000 0.260 145 T C 1.543 176.327 174.700 0.141 0.000 1.156 145 T CA 0.856 63.099 62.100 0.239 0.000 1.072 145 T CB -0.115 68.895 68.868 0.237 0.000 0.937 145 T HN 0.169 nan 8.240 nan 0.000 0.528 146 S N 0.600 116.322 115.700 0.037 0.000 2.575 146 S HA 0.362 4.830 4.470 -0.004 0.000 0.215 146 S C 0.638 175.275 174.600 0.063 0.000 0.966 146 S CA -0.440 57.781 58.200 0.035 0.000 0.911 146 S CB -0.228 62.958 63.200 -0.024 0.000 0.780 146 S HN 0.556 nan 8.310 nan 0.000 0.514 147 I N 2.606 123.216 120.570 0.068 0.000 2.517 147 I HA 0.085 4.253 4.170 -0.004 0.000 0.285 147 I C 1.035 177.279 176.117 0.211 0.000 1.106 147 I CA -0.085 61.288 61.300 0.123 0.000 1.402 147 I CB 0.680 38.679 38.000 -0.003 0.000 1.399 147 I HN -0.079 nan 8.210 nan 0.000 0.535 148 K N 3.887 124.391 120.400 0.174 0.000 2.367 148 K HA 0.107 4.425 4.320 -0.004 0.000 0.195 148 K C 0.937 177.610 176.600 0.121 0.000 1.060 148 K CA 0.681 57.053 56.287 0.141 0.000 1.022 148 K CB 0.251 32.806 32.500 0.091 0.000 0.894 148 K HN 0.761 nan 8.250 nan 0.000 0.540 149 D N 0.142 120.617 120.400 0.125 0.000 2.535 149 D HA 0.080 4.718 4.640 -0.004 0.000 0.229 149 D C -0.239 175.939 176.300 -0.204 0.000 1.238 149 D CA -0.284 53.701 54.000 -0.025 0.000 0.824 149 D CB 0.070 40.821 40.800 -0.081 0.000 1.045 149 D HN 0.055 nan 8.370 nan 0.000 0.500 150 H N 0.033 119.203 119.070 0.167 0.000 2.894 150 H HA 0.344 4.897 4.556 -0.004 0.000 0.367 150 H C -0.581 174.935 175.328 0.312 0.000 1.144 150 H CA -0.610 55.558 56.048 0.200 0.000 1.180 150 H CB 1.812 31.685 29.762 0.184 0.000 1.758 150 H HN 0.104 nan 8.280 nan 0.000 0.541 151 Q N 2.515 122.562 119.800 0.411 0.000 2.311 151 Q HA 0.049 4.387 4.340 -0.004 0.000 0.272 151 Q C -0.105 176.307 176.000 0.687 0.000 1.012 151 Q CA 0.359 56.450 55.803 0.480 0.000 0.891 151 Q CB 1.213 30.194 28.738 0.405 0.000 1.201 151 Q HN 0.581 nan 8.270 nan 0.000 0.391 152 W N 2.443 123.967 121.300 0.373 0.000 3.118 152 W HA 0.561 5.220 4.660 -0.002 0.000 0.328 152 W C -1.753 174.522 176.519 -0.408 0.000 1.239 152 W CA -0.766 56.570 57.345 -0.014 0.000 1.176 152 W CB 0.911 30.348 29.460 -0.039 0.000 1.433 152 W HN 0.700 nan 8.180 nan 0.000 0.562 153 H N 2.139 120.716 119.070 -0.822 0.000 2.856 153 H HA 0.593 5.148 4.556 -0.002 0.000 0.355 153 H C -1.773 173.315 175.328 -0.400 0.000 1.079 153 H CA -0.635 54.792 56.048 -1.034 0.000 1.240 153 H CB 2.173 30.648 29.762 -2.145 0.000 1.701 153 H HN 0.616 nan 8.280 nan 0.000 0.527 154 I N 3.860 124.017 120.570 -0.689 0.000 2.412 154 I HA 0.389 4.557 4.170 -0.004 0.000 0.296 154 I C -1.214 174.483 176.117 -0.700 0.000 0.987 154 I CA -0.671 60.364 61.300 -0.441 0.000 1.180 154 I CB 1.187 39.159 38.000 -0.047 0.000 1.340 154 I HN 0.675 nan 8.210 nan 0.000 0.455 155 Q N 6.025 125.605 119.800 -0.366 0.000 2.274 155 Q HA 0.581 4.919 4.340 -0.004 0.000 0.268 155 Q C -1.167 174.893 176.000 0.101 0.000 1.015 155 Q CA -0.517 55.214 55.803 -0.120 0.000 0.775 155 Q CB 2.031 30.774 28.738 0.009 0.000 1.256 155 Q HN 0.758 nan 8.270 nan 0.000 0.442 156 A N 2.397 125.265 122.820 0.081 0.000 2.511 156 A HA 0.532 4.849 4.320 -0.004 0.000 0.242 156 A C 0.117 177.786 177.584 0.142 0.000 1.069 156 A CA 0.435 52.529 52.037 0.095 0.000 0.763 156 A CB -0.651 18.382 19.000 0.054 0.000 1.001 156 A HN 1.167 nan 8.150 nan 0.000 0.498 157 C N 0.089 119.452 119.300 0.104 0.000 3.288 157 C HA 0.771 5.229 4.460 -0.004 0.000 0.318 157 C C -0.576 174.404 174.990 -0.017 0.000 1.356 157 C CA -0.767 58.275 59.018 0.040 0.000 1.359 157 C CB 0.861 28.586 27.740 -0.024 0.000 1.688 157 C HN 1.437 nan 8.230 nan 0.000 0.467 158 C N 2.388 121.661 119.300 -0.046 0.000 2.407 158 C HA 0.771 5.228 4.460 -0.004 0.000 0.328 158 C C 1.350 176.290 174.990 -0.083 0.000 1.137 158 C CA 0.554 59.540 59.018 -0.053 0.000 1.390 158 C CB 0.162 27.884 27.740 -0.029 0.000 1.989 158 C HN 1.514 nan 8.230 nan 0.000 0.432 159 A N 4.611 127.363 122.820 -0.112 0.000 2.119 159 A HA 0.063 4.381 4.320 -0.004 0.000 0.217 159 A C 1.794 179.336 177.584 -0.071 0.000 1.153 159 A CA 1.072 53.030 52.037 -0.131 0.000 0.692 159 A CB -0.263 18.636 19.000 -0.169 0.000 0.799 159 A HN 0.927 nan 8.150 nan 0.000 0.458 160 L N -0.324 120.867 121.223 -0.054 0.000 2.275 160 L HA -0.102 4.236 4.340 -0.004 0.000 0.215 160 L C 2.408 179.271 176.870 -0.011 0.000 1.119 160 L CA 1.703 56.523 54.840 -0.032 0.000 0.790 160 L CB -0.432 41.607 42.059 -0.033 0.000 0.919 160 L HN 0.664 nan 8.230 nan 0.000 0.443 161 T N -6.141 108.403 114.554 -0.017 0.000 2.975 161 T HA 0.293 4.641 4.350 -0.004 0.000 0.261 161 T C 1.411 176.106 174.700 -0.008 0.000 0.984 161 T CA 0.477 62.573 62.100 -0.006 0.000 0.911 161 T CB 1.066 69.930 68.868 -0.007 0.000 1.127 161 T HN 0.312 nan 8.240 nan 0.000 0.514 162 G N 1.195 109.978 108.800 -0.027 0.000 2.184 162 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.264 162 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.264 162 G C -0.059 174.831 174.900 -0.017 0.000 0.975 162 G CA 0.224 45.306 45.100 -0.031 0.000 0.642 162 G HN 0.705 nan 8.290 nan 0.000 0.536 163 E N -0.149 120.044 120.200 -0.011 0.000 2.417 163 E HA 0.409 4.756 4.350 -0.004 0.000 0.261 163 E C 1.506 178.120 176.600 0.023 0.000 1.000 163 E CA 1.166 57.572 56.400 0.010 0.000 0.919 163 E CB 0.615 30.321 29.700 0.010 0.000 0.955 163 E HN 2.020 nan 8.360 nan 0.000 0.455 164 G N 2.033 110.871 108.800 0.064 0.000 2.258 164 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.233 164 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.233 164 G C 1.036 176.067 174.900 0.218 0.000 1.006 164 G CA 0.283 45.461 45.100 0.131 0.000 0.620 164 G HN 0.545 nan 8.290 nan 0.000 0.511 165 L N 0.246 121.543 121.223 0.123 0.000 2.093 165 L HA -0.050 4.288 4.340 -0.004 0.000 0.208 165 L C 3.095 180.117 176.870 0.253 0.000 1.085 165 L CA 1.583 56.545 54.840 0.204 0.000 0.755 165 L CB -0.942 41.197 42.059 0.133 0.000 0.904 165 L HN 0.556 nan 8.230 nan 0.000 0.435 166 C N 0.225 119.605 119.300 0.133 0.000 2.413 166 C HA -0.249 4.209 4.460 -0.004 0.000 0.276 166 C C 2.984 178.017 174.990 0.072 0.000 1.236 166 C CA 1.697 60.754 59.018 0.064 0.000 1.735 166 C CB -0.670 27.091 27.740 0.034 0.000 2.031 166 C HN 0.615 nan 8.230 nan 0.000 0.474 167 Q N -0.034 119.837 119.800 0.118 0.000 2.124 167 Q HA -0.055 4.282 4.340 -0.004 0.000 0.202 167 Q C 2.224 178.292 176.000 0.114 0.000 0.977 167 Q CA 2.076 57.943 55.803 0.105 0.000 0.850 167 Q CB -0.540 28.279 28.738 0.134 0.000 0.901 167 Q HN 0.764 nan 8.270 nan 0.000 0.429 168 G N 0.900 109.840 108.800 0.234 0.000 2.404 168 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.215 168 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.215 168 G C 1.371 176.306 174.900 0.058 0.000 1.174 168 G CA 0.723 45.917 45.100 0.156 0.000 0.780 168 G HN 0.315 nan 8.290 nan 0.000 0.537 169 L N 0.182 121.410 121.223 0.007 0.000 2.046 169 L HA -0.079 4.259 4.340 -0.004 0.000 0.208 169 L C 2.907 179.656 176.870 -0.201 0.000 1.077 169 L CA 1.318 56.011 54.840 -0.245 0.000 0.747 169 L CB -0.413 41.442 42.059 -0.340 0.000 0.896 169 L HN 0.295 nan 8.230 nan 0.000 0.432 170 E N -0.955 119.186 120.200 -0.098 0.000 2.110 170 E HA -0.281 4.067 4.350 -0.004 0.000 0.193 170 E C 1.886 178.422 176.600 -0.106 0.000 0.988 170 E CA 1.510 57.856 56.400 -0.090 0.000 0.804 170 E CB -0.222 29.448 29.700 -0.051 0.000 0.745 170 E HN 0.536 nan 8.360 nan 0.000 0.458 171 W N 1.226 122.363 121.300 -0.272 0.000 2.355 171 W HA -0.164 4.496 4.660 -0.001 0.000 0.309 171 W C 2.018 178.371 176.519 -0.278 0.000 1.206 171 W CA 1.507 58.660 57.345 -0.321 0.000 1.284 171 W CB -0.094 29.060 29.460 -0.510 0.000 1.145 171 W HN -0.052 nan 8.180 nan 0.000 0.502 172 M N -0.249 119.193 119.600 -0.263 0.000 2.117 172 M HA -0.295 4.183 4.480 -0.004 0.000 0.262 172 M C 2.179 178.148 176.300 -0.552 0.000 1.065 172 M CA 1.568 56.408 55.300 -0.767 0.000 1.114 172 M CB -0.714 31.247 32.600 -1.065 0.000 1.361 172 M HN -0.025 nan 8.290 nan 0.000 0.408 173 M N 0.279 119.695 119.600 -0.307 0.000 2.106 173 M HA -0.177 4.301 4.480 -0.004 0.000 0.259 173 M C 2.506 178.704 176.300 -0.171 0.000 1.068 173 M CA 2.251 57.478 55.300 -0.121 0.000 1.100 173 M CB -1.609 30.943 32.600 -0.080 0.000 1.351 173 M HN 0.442 nan 8.290 nan 0.000 0.404 174 S N -0.596 114.941 115.700 -0.271 0.000 2.474 174 S HA -0.092 4.376 4.470 -0.004 0.000 0.235 174 S C 1.791 176.207 174.600 -0.306 0.000 0.997 174 S CA 0.787 58.823 58.200 -0.274 0.000 0.949 174 S CB -0.222 62.793 63.200 -0.309 0.000 0.766 174 S HN 0.307 nan 8.310 nan 0.000 0.517 175 R N 0.536 120.809 120.500 -0.378 0.000 2.334 175 R HA 0.513 4.851 4.340 -0.004 0.000 0.216 175 R C 0.394 176.713 176.300 0.031 0.000 0.905 175 R CA -0.202 55.752 56.100 -0.243 0.000 1.064 175 R CB -0.547 29.503 30.300 -0.418 0.000 1.046 175 R HN 0.443 nan 8.270 nan 0.000 0.508 176 L N 0.000 121.246 121.223 0.038 0.000 2.949 176 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 176 L CA 0.000 54.865 54.840 0.043 0.000 0.813 176 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502