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 2wex_1_A DATA FIRST_RESID 18 DATA SEQUENCE SHMNQcPEHS QLTTXXXXGK EFPEVHLGQW YFIAGAAPTK EELATFDPVD DATA SEQUENCE NIVFNMAAGS APMQLHLRAT IRMKDGLcVP RKWIYHLTEG STDLRTXXXX DATA SEQUENCE XMKTELFSSS CPGGIMLNET GQGYQRFLLY NRSPHPPEKC VEEFKSLTSc DATA SEQUENCE LDSKAFLLTP RNQEAcEL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.544 174.600 -0.094 0.000 1.055 18 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 18 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 19 H N 0.796 119.864 119.070 -0.003 0.000 2.868 19 H HA 0.445 4.995 4.556 -0.011 0.000 0.278 19 H C -0.423 174.902 175.328 -0.006 0.000 1.454 19 H CA -0.843 55.202 56.048 -0.004 0.000 1.145 19 H CB 0.246 30.006 29.762 -0.005 0.000 1.808 19 H HN 0.712 nan 8.280 nan 0.000 0.500 20 M N 0.962 120.619 119.600 0.094 0.000 2.427 20 M HA -0.251 4.223 4.480 -0.010 0.000 0.204 20 M C -0.452 175.860 176.300 0.020 0.000 0.413 20 M CA 1.121 56.435 55.300 0.023 0.000 0.507 20 M CB -1.310 31.304 32.600 0.023 0.000 1.823 20 M HN 0.652 nan 8.290 nan 0.000 0.859 21 N N -1.726 116.990 118.700 0.026 0.000 2.081 21 N HA 0.188 4.922 4.740 -0.010 0.000 0.230 21 N C -0.285 175.234 175.510 0.014 0.000 1.351 21 N CA -0.277 52.783 53.050 0.018 0.000 0.840 21 N CB 0.425 38.928 38.487 0.026 0.000 1.189 21 N HN 0.558 nan 8.380 nan 0.000 0.503 22 Q N -0.069 119.738 119.800 0.012 0.000 2.241 22 Q HA 0.627 4.961 4.340 -0.010 0.000 0.262 22 Q C -0.630 175.369 176.000 -0.002 0.000 1.014 22 Q CA -0.861 54.952 55.803 0.017 0.000 0.885 22 Q CB 1.948 30.701 28.738 0.025 0.000 1.311 22 Q HN 0.119 nan 8.270 nan 0.000 0.461 23 c N 1.171 119.779 118.600 0.013 0.000 2.345 23 c HA 0.521 5.085 4.570 -0.010 0.000 0.370 23 c C -1.976 172.119 174.090 0.009 0.000 1.209 23 c CA -1.223 55.087 56.329 -0.031 0.000 2.133 23 c CB 0.146 42.599 42.510 -0.095 0.000 2.293 23 c HN 0.681 nan 8.230 nan 0.000 0.544 24 P HA 0.058 nan 4.420 nan 0.000 0.266 24 P C -0.314 177.064 177.300 0.128 0.000 1.193 24 P CA 0.190 63.293 63.100 0.005 0.000 0.770 24 P CB 0.284 31.955 31.700 -0.050 0.000 0.836 25 E N 3.255 123.518 120.200 0.105 0.000 2.465 25 E HA -0.039 4.305 4.350 -0.010 0.000 0.260 25 E C -0.507 176.210 176.600 0.195 0.000 0.980 25 E CA -0.074 56.398 56.400 0.120 0.000 0.927 25 E CB 0.120 29.851 29.700 0.053 0.000 0.934 25 E HN 0.558 nan 8.360 nan 0.000 0.459 26 H N 1.066 120.162 119.070 0.043 0.000 3.240 26 H HA 0.300 4.849 4.556 -0.011 0.000 0.329 26 H C -1.751 173.705 175.328 0.213 0.000 1.024 26 H CA -1.007 55.099 56.048 0.096 0.000 1.487 26 H CB 0.267 30.027 29.762 -0.004 0.000 1.909 26 H HN 0.245 nan 8.280 nan 0.000 0.465 27 S N 3.493 119.314 115.700 0.201 0.000 2.451 27 S HA 0.216 4.680 4.470 -0.010 0.000 0.301 27 S C 0.190 174.857 174.600 0.111 0.000 1.116 27 S CA -0.856 57.403 58.200 0.099 0.000 1.093 27 S CB 2.503 65.725 63.200 0.036 0.000 1.017 27 S HN 0.679 nan 8.310 nan 0.000 0.482 28 Q N 2.122 121.839 119.800 -0.137 0.000 2.352 28 Q HA 0.275 4.609 4.340 -0.010 0.000 0.260 28 Q C -0.778 175.029 176.000 -0.321 0.000 0.976 28 Q CA -0.222 55.239 55.803 -0.570 0.000 0.881 28 Q CB 0.426 28.758 28.738 -0.677 0.000 1.235 28 Q HN 0.606 nan 8.270 nan 0.000 0.419 29 L N 3.057 124.070 121.223 -0.351 0.000 2.380 29 L HA 0.249 4.582 4.340 -0.010 0.000 0.273 29 L C 0.043 176.723 176.870 -0.318 0.000 1.138 29 L CA 0.019 54.707 54.840 -0.254 0.000 0.832 29 L CB 0.886 42.783 42.059 -0.270 0.000 1.124 29 L HN 0.724 nan 8.230 nan 0.000 0.454 30 T N 0.787 115.198 114.554 -0.239 0.000 2.926 30 T HA 0.427 4.771 4.350 -0.010 0.000 0.289 30 T C -0.015 174.555 174.700 -0.217 0.000 1.054 30 T CA -0.495 61.464 62.100 -0.235 0.000 1.015 30 T CB 2.232 71.012 68.868 -0.148 0.000 1.167 30 T HN 0.490 nan 8.240 nan 0.000 0.526 37 K N 1.631 122.082 120.400 0.086 0.000 2.589 37 K HA 0.173 4.487 4.320 -0.010 0.000 0.192 37 K C 1.554 178.208 176.600 0.091 0.000 1.029 37 K CA 0.287 56.630 56.287 0.094 0.000 1.031 37 K CB 0.342 32.877 32.500 0.058 0.000 0.821 37 K HN 0.581 nan 8.250 nan 0.000 0.502 38 E N -0.257 120.004 120.200 0.102 0.000 2.274 38 E HA -0.083 4.260 4.350 -0.010 0.000 0.194 38 E C -0.047 176.634 176.600 0.135 0.000 0.996 38 E CA 0.205 56.657 56.400 0.086 0.000 0.840 38 E CB 0.058 29.803 29.700 0.076 0.000 0.772 38 E HN 0.110 nan 8.360 nan 0.000 0.491 39 F N 1.879 121.864 119.950 0.058 0.000 2.404 39 F HA 0.181 4.700 4.527 -0.013 0.000 0.345 39 F C -1.782 174.056 175.800 0.063 0.000 1.110 39 F CA -2.285 55.776 58.000 0.102 0.000 1.130 39 F CB 1.261 40.315 39.000 0.090 0.000 1.129 39 F HN -0.188 nan 8.300 nan 0.000 0.500 40 P HA 0.027 nan 4.420 nan 0.000 0.275 40 P C 0.476 177.647 177.300 -0.215 0.000 1.310 40 P CA 0.265 62.917 63.100 -0.746 0.000 0.904 40 P CB -0.002 31.136 31.700 -0.937 0.000 1.381 41 E N 0.294 120.421 120.200 -0.122 0.000 2.171 41 E HA -0.146 4.198 4.350 -0.010 0.000 0.197 41 E C 1.744 178.303 176.600 -0.069 0.000 0.997 41 E CA 1.008 57.366 56.400 -0.070 0.000 0.810 41 E CB -1.112 28.561 29.700 -0.045 0.000 0.738 41 E HN 0.101 nan 8.360 nan 0.000 0.467 42 V N 1.532 121.382 119.914 -0.106 0.000 2.759 42 V HA -0.177 3.936 4.120 -0.010 0.000 0.256 42 V C 1.423 177.346 176.094 -0.285 0.000 1.080 42 V CA 1.642 63.813 62.300 -0.216 0.000 1.101 42 V CB -0.611 31.055 31.823 -0.261 0.000 0.698 42 V HN 0.394 nan 8.190 nan 0.000 0.477 43 H N -0.600 118.524 119.070 0.090 0.000 2.551 43 H HA 0.318 4.868 4.556 -0.010 0.000 0.271 43 H C 0.858 176.355 175.328 0.283 0.000 0.984 43 H CA -0.164 56.041 56.048 0.262 0.000 1.164 43 H CB 0.163 30.087 29.762 0.271 0.000 1.437 43 H HN 0.367 nan 8.280 nan 0.000 0.550 44 L N -0.050 121.264 121.223 0.153 0.000 2.472 44 L HA 0.306 4.640 4.340 -0.010 0.000 0.260 44 L C 1.345 178.230 176.870 0.026 0.000 1.209 44 L CA 0.676 55.581 54.840 0.107 0.000 0.817 44 L CB 0.519 42.597 42.059 0.032 0.000 1.106 44 L HN 0.409 nan 8.230 nan 0.000 0.479 45 G N 0.774 109.588 108.800 0.023 0.000 2.545 45 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.216 45 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.216 45 G C -0.844 174.005 174.900 -0.086 0.000 1.314 45 G CA -0.311 44.756 45.100 -0.054 0.000 0.906 45 G HN 0.658 nan 8.290 nan 0.000 0.563 46 Q N -1.105 118.582 119.800 -0.189 0.000 2.256 46 Q HA 0.641 4.974 4.340 -0.010 0.000 0.232 46 Q C -1.017 174.805 176.000 -0.297 0.000 0.965 46 Q CA -0.576 55.147 55.803 -0.132 0.000 0.908 46 Q CB 0.927 29.596 28.738 -0.116 0.000 1.209 46 Q HN 0.597 nan 8.270 nan 0.000 0.489 47 W N 0.378 121.665 121.300 -0.021 0.000 3.248 47 W HA 0.393 5.047 4.660 -0.010 0.000 0.311 47 W C -1.704 174.841 176.519 0.043 0.000 1.258 47 W CA -0.526 56.866 57.345 0.079 0.000 1.191 47 W CB 1.279 30.768 29.460 0.048 0.000 1.389 47 W HN 0.508 nan 8.180 nan 0.000 0.561 48 Y N 1.630 122.303 120.300 0.621 0.000 2.462 48 Y HA 0.457 5.002 4.550 -0.010 0.000 0.346 48 Y C -0.334 175.904 175.900 0.563 0.000 0.976 48 Y CA -1.170 57.249 58.100 0.531 0.000 1.044 48 Y CB 1.437 40.071 38.460 0.289 0.000 1.230 48 Y HN 0.209 nan 8.280 nan 0.000 0.455 49 F N 4.560 124.844 119.950 0.556 0.000 2.438 49 F HA 0.297 4.819 4.527 -0.009 0.000 0.356 49 F C -0.016 175.752 175.800 -0.054 0.000 1.099 49 F CA -0.428 57.658 58.000 0.144 0.000 1.185 49 F CB 0.487 39.625 39.000 0.231 0.000 1.115 49 F HN 0.417 nan 8.300 nan 0.000 0.526 50 I N 4.155 124.248 120.570 -0.795 0.000 3.443 50 I HA 0.386 4.550 4.170 -0.010 0.000 0.277 50 I C 0.661 176.195 176.117 -0.973 0.000 1.169 50 I CA 0.554 61.463 61.300 -0.652 0.000 1.419 50 I CB -0.973 36.790 38.000 -0.395 0.000 1.331 50 I HN 0.604 nan 8.210 nan 0.000 0.458 51 A N -0.286 121.752 122.820 -1.304 0.000 2.608 51 A HA 0.742 5.055 4.320 -0.010 0.000 0.292 51 A C -0.626 176.536 177.584 -0.704 0.000 1.066 51 A CA 0.040 51.511 52.037 -0.944 0.000 0.676 51 A CB 1.158 19.884 19.000 -0.457 0.000 1.277 51 A HN 0.240 nan 8.150 nan 0.000 0.413 52 G N -0.789 107.827 108.800 -0.307 0.000 2.612 52 G HA2 0.897 4.851 3.960 -0.010 0.000 0.298 52 G HA3 0.897 4.851 3.960 -0.010 0.000 0.298 52 G C -0.719 174.309 174.900 0.213 0.000 1.336 52 G CA 0.078 45.275 45.100 0.162 0.000 0.953 52 G HN 2.025 nan 8.290 nan 0.000 0.482 53 A N -0.485 122.564 122.820 0.382 0.000 2.486 53 A HA 1.040 5.354 4.320 -0.010 0.000 0.300 53 A C -0.323 177.449 177.584 0.314 0.000 1.048 53 A CA -0.019 52.193 52.037 0.291 0.000 0.696 53 A CB 1.778 20.860 19.000 0.137 0.000 1.278 53 A HN 2.358 nan 8.150 nan 0.000 0.405 54 A N 2.068 125.030 122.820 0.237 0.000 2.610 54 A HA 0.841 5.155 4.320 -0.010 0.000 0.291 54 A C -2.711 174.962 177.584 0.148 0.000 1.086 54 A CA -1.249 50.908 52.037 0.199 0.000 0.677 54 A CB 0.540 19.650 19.000 0.184 0.000 1.278 54 A HN 0.362 nan 8.150 nan 0.000 0.414 55 P HA -0.067 nan 4.420 nan 0.000 0.216 55 P C 0.679 178.025 177.300 0.077 0.000 1.150 55 P CA 2.461 65.614 63.100 0.087 0.000 0.843 55 P CB 0.064 31.807 31.700 0.071 0.000 0.787 56 T N -5.830 108.774 114.554 0.082 0.000 2.896 56 T HA 0.368 4.711 4.350 -0.010 0.000 0.297 56 T C 0.726 175.472 174.700 0.077 0.000 1.108 56 T CA -1.021 61.120 62.100 0.070 0.000 1.004 56 T CB 1.880 70.781 68.868 0.055 0.000 1.159 56 T HN -0.205 nan 8.240 nan 0.000 0.499 57 K N 0.377 120.817 120.400 0.068 0.000 2.160 57 K HA -0.177 4.136 4.320 -0.010 0.000 0.206 57 K C 1.672 178.302 176.600 0.051 0.000 1.047 57 K CA 1.833 58.160 56.287 0.067 0.000 0.930 57 K CB -0.141 32.392 32.500 0.055 0.000 0.720 57 K HN 0.652 nan 8.250 nan 0.000 0.450 58 E N 0.708 120.929 120.200 0.035 0.000 2.338 58 E HA -0.140 4.203 4.350 -0.010 0.000 0.197 58 E C 1.205 177.797 176.600 -0.014 0.000 1.007 58 E CA 0.917 57.321 56.400 0.007 0.000 0.849 58 E CB 0.118 29.820 29.700 0.003 0.000 0.774 58 E HN 0.332 nan 8.360 nan 0.000 0.506 59 E N -0.465 119.750 120.200 0.025 0.000 2.442 59 E HA 0.035 4.379 4.350 -0.010 0.000 0.195 59 E C 1.085 177.705 176.600 0.034 0.000 1.030 59 E CA 0.314 56.727 56.400 0.021 0.000 0.869 59 E CB 0.281 30.055 29.700 0.125 0.000 0.857 59 E HN 0.239 nan 8.360 nan 0.000 0.505 60 L N -0.373 120.894 121.223 0.074 0.000 2.664 60 L HA 0.305 4.638 4.340 -0.010 0.000 0.233 60 L C 2.162 179.063 176.870 0.051 0.000 1.113 60 L CA 0.004 54.936 54.840 0.153 0.000 0.896 60 L CB 0.046 42.244 42.059 0.231 0.000 1.163 60 L HN 0.086 nan 8.230 nan 0.000 0.497 61 A N 0.374 123.179 122.820 -0.024 0.000 1.958 61 A HA -0.302 4.011 4.320 -0.010 0.000 0.221 61 A C 2.395 179.922 177.584 -0.095 0.000 1.178 61 A CA 2.650 54.663 52.037 -0.039 0.000 0.642 61 A CB -0.896 18.075 19.000 -0.047 0.000 0.816 61 A HN 0.341 nan 8.150 nan 0.000 0.453 62 T N -1.867 112.536 114.554 -0.251 0.000 2.897 62 T HA -0.111 4.233 4.350 -0.010 0.000 0.271 62 T C 0.993 175.512 174.700 -0.302 0.000 1.084 62 T CA 1.594 63.488 62.100 -0.343 0.000 1.123 62 T CB -0.495 68.076 68.868 -0.495 0.000 0.865 62 T HN 0.381 nan 8.240 nan 0.000 0.496 63 F N 0.866 120.853 119.950 0.062 0.000 2.727 63 F HA 0.317 4.837 4.527 -0.011 0.000 0.302 63 F C 1.840 177.696 175.800 0.094 0.000 1.097 63 F CA -0.713 57.350 58.000 0.106 0.000 1.330 63 F CB -0.239 38.877 39.000 0.194 0.000 1.084 63 F HN 0.106 nan 8.300 nan 0.000 0.578 64 D N 1.292 121.800 120.400 0.179 0.000 2.123 64 D HA -0.126 4.507 4.640 -0.010 0.000 0.196 64 D C -0.566 175.799 176.300 0.109 0.000 0.992 64 D CA 1.481 55.556 54.000 0.124 0.000 0.833 64 D CB -1.477 39.365 40.800 0.071 0.000 0.954 64 D HN 0.214 nan 8.370 nan 0.000 0.455 65 P HA 0.066 nan 4.420 nan 0.000 0.257 65 P C -0.246 177.118 177.300 0.106 0.000 1.325 65 P CA 0.152 63.303 63.100 0.084 0.000 0.850 65 P CB 0.333 32.068 31.700 0.059 0.000 1.324 66 V N 1.085 121.092 119.914 0.155 0.000 2.407 66 V HA 0.110 4.224 4.120 -0.010 0.000 0.278 66 V C 1.443 177.625 176.094 0.145 0.000 1.037 66 V CA 0.162 62.569 62.300 0.179 0.000 0.900 66 V CB 1.368 33.366 31.823 0.292 0.000 0.983 66 V HN -0.043 nan 8.190 nan 0.000 0.459 67 D N 3.831 124.303 120.400 0.120 0.000 2.197 67 D HA 0.029 4.663 4.640 -0.010 0.000 0.212 67 D C 0.490 176.859 176.300 0.116 0.000 0.963 67 D CA 1.014 55.072 54.000 0.097 0.000 0.864 67 D CB 0.392 41.239 40.800 0.078 0.000 1.009 67 D HN 0.840 nan 8.370 nan 0.000 0.479 68 N N -1.298 117.491 118.700 0.149 0.000 2.710 68 N HA 0.339 5.073 4.740 -0.010 0.000 0.257 68 N C -1.754 173.884 175.510 0.214 0.000 1.327 68 N CA -0.782 52.385 53.050 0.195 0.000 0.861 68 N CB 1.189 39.785 38.487 0.183 0.000 1.532 68 N HN -0.056 nan 8.380 nan 0.000 0.499 69 I N 0.676 121.417 120.570 0.285 0.000 2.499 69 I HA 0.508 4.672 4.170 -0.010 0.000 0.288 69 I C -0.874 175.304 176.117 0.102 0.000 1.048 69 I CA -1.380 59.996 61.300 0.126 0.000 1.062 69 I CB 1.909 39.961 38.000 0.087 0.000 1.238 69 I HN 0.456 nan 8.210 nan 0.000 0.426 70 V N 7.047 126.888 119.914 -0.121 0.000 2.547 70 V HA 0.618 4.731 4.120 -0.010 0.000 0.299 70 V C -1.153 174.739 176.094 -0.337 0.000 1.040 70 V CA -0.280 61.892 62.300 -0.214 0.000 0.913 70 V CB 1.857 33.539 31.823 -0.236 0.000 0.992 70 V HN 0.542 nan 8.190 nan 0.000 0.449 71 F N 4.116 124.054 119.950 -0.019 0.000 2.588 71 F HA 0.552 5.073 4.527 -0.011 0.000 0.314 71 F C -0.047 175.798 175.800 0.075 0.000 1.069 71 F CA -0.741 57.311 58.000 0.087 0.000 0.931 71 F CB 2.102 41.175 39.000 0.122 0.000 1.260 71 F HN 0.513 nan 8.300 nan 0.000 0.465 72 N N 1.886 120.765 118.700 0.297 0.000 2.410 72 N HA 0.508 5.242 4.740 -0.010 0.000 0.287 72 N C -1.519 174.143 175.510 0.254 0.000 1.044 72 N CA -0.553 52.628 53.050 0.217 0.000 0.881 72 N CB 1.395 39.953 38.487 0.118 0.000 1.405 72 N HN 0.578 nan 8.380 nan 0.000 0.490 73 M N 3.659 123.409 119.600 0.251 0.000 2.209 73 M HA 0.734 5.207 4.480 -0.010 0.000 0.355 73 M C -1.152 175.238 176.300 0.150 0.000 1.171 73 M CA -0.317 55.107 55.300 0.207 0.000 1.069 73 M CB 1.038 33.758 32.600 0.200 0.000 1.622 73 M HN 0.604 nan 8.290 nan 0.000 0.459 74 A N 3.716 126.626 122.820 0.151 0.000 2.469 74 A HA 0.930 5.244 4.320 -0.010 0.000 0.299 74 A C -0.876 176.774 177.584 0.110 0.000 1.098 74 A CA -0.664 51.447 52.037 0.123 0.000 0.737 74 A CB 0.902 19.985 19.000 0.138 0.000 1.312 74 A HN 1.110 nan 8.150 nan 0.000 0.414 75 A N 0.644 123.509 122.820 0.075 0.000 2.546 75 A HA 0.492 4.806 4.320 -0.010 0.000 0.243 75 A C 1.046 178.715 177.584 0.141 0.000 1.063 75 A CA 0.587 52.657 52.037 0.054 0.000 0.757 75 A CB -0.520 18.499 19.000 0.032 0.000 0.991 75 A HN 1.917 nan 8.150 nan 0.000 0.503 76 G N 0.920 109.741 108.800 0.036 0.000 2.479 76 G HA2 0.350 4.304 3.960 -0.010 0.000 0.275 76 G HA3 0.350 4.304 3.960 -0.010 0.000 0.275 76 G C 0.975 175.966 174.900 0.153 0.000 1.421 76 G CA 0.417 45.519 45.100 0.002 0.000 1.059 76 G HN 0.735 nan 8.290 nan 0.000 0.535 77 S N -0.577 115.224 115.700 0.169 0.000 2.506 77 S HA 0.415 4.879 4.470 -0.010 0.000 0.230 77 S C 1.349 175.990 174.600 0.069 0.000 1.066 77 S CA 0.444 58.732 58.200 0.146 0.000 0.940 77 S CB 0.094 63.409 63.200 0.191 0.000 0.818 77 S HN 0.899 nan 8.310 nan 0.000 0.518 78 A N 1.966 124.813 122.820 0.045 0.000 2.450 78 A HA 0.620 4.934 4.320 -0.010 0.000 0.281 78 A C -1.610 175.984 177.584 0.017 0.000 1.372 78 A CA -1.043 51.014 52.037 0.034 0.000 0.886 78 A CB -0.782 18.247 19.000 0.047 0.000 1.462 78 A HN 0.149 nan 8.150 nan 0.000 0.514 79 P HA 0.008 nan 4.420 nan 0.000 0.210 79 P C 0.531 177.837 177.300 0.009 0.000 1.192 79 P CA 1.152 64.265 63.100 0.021 0.000 0.913 79 P CB -0.006 31.714 31.700 0.033 0.000 0.774 80 M N 0.051 119.666 119.600 0.025 0.000 3.652 80 M HA 0.202 4.676 4.480 -0.010 0.000 0.208 80 M C -0.028 176.245 176.300 -0.046 0.000 1.307 80 M CA 0.508 55.821 55.300 0.021 0.000 1.524 80 M CB -0.178 32.466 32.600 0.073 0.000 1.067 80 M HN 0.093 nan 8.290 nan 0.000 0.590 81 Q N 1.704 121.437 119.800 -0.113 0.000 2.359 81 Q HA 0.716 5.050 4.340 -0.010 0.000 0.274 81 Q C -1.622 174.248 176.000 -0.218 0.000 1.074 81 Q CA -0.591 55.057 55.803 -0.258 0.000 0.810 81 Q CB 3.506 32.076 28.738 -0.280 0.000 1.342 81 Q HN 0.549 nan 8.270 nan 0.000 0.427 82 L N 2.233 123.309 121.223 -0.246 0.000 2.410 82 L HA 0.462 4.795 4.340 -0.010 0.000 0.270 82 L C -0.752 176.005 176.870 -0.189 0.000 0.983 82 L CA -0.909 53.847 54.840 -0.140 0.000 0.822 82 L CB 1.833 43.879 42.059 -0.023 0.000 1.285 82 L HN 0.502 nan 8.230 nan 0.000 0.409 83 H N 3.901 123.016 119.070 0.076 0.000 2.652 83 H HA 0.285 4.835 4.556 -0.010 0.000 0.298 83 H C -0.709 174.727 175.328 0.179 0.000 1.076 83 H CA -0.541 55.574 56.048 0.110 0.000 1.360 83 H CB 2.112 31.915 29.762 0.068 0.000 1.421 83 H HN 0.245 nan 8.280 nan 0.000 0.464 84 L N 4.936 126.383 121.223 0.373 0.000 2.275 84 L HA 0.317 4.650 4.340 -0.010 0.000 0.288 84 L C -0.029 177.109 176.870 0.446 0.000 1.046 84 L CA -0.236 54.871 54.840 0.446 0.000 0.805 84 L CB 0.484 42.887 42.059 0.574 0.000 1.193 84 L HN 0.484 nan 8.230 nan 0.000 0.426 85 R N 3.820 124.525 120.500 0.341 0.000 2.778 85 R HA 0.933 5.266 4.340 -0.010 0.000 0.277 85 R C -1.187 175.246 176.300 0.222 0.000 0.977 85 R CA -0.884 55.353 56.100 0.227 0.000 0.950 85 R CB 1.949 32.318 30.300 0.115 0.000 1.165 85 R HN 0.774 nan 8.270 nan 0.000 0.474 86 A N 0.810 123.680 122.820 0.083 0.000 2.539 86 A HA 0.664 4.978 4.320 -0.010 0.000 0.296 86 A C -1.135 176.365 177.584 -0.142 0.000 1.073 86 A CA -0.658 51.275 52.037 -0.173 0.000 0.700 86 A CB 2.224 20.986 19.000 -0.397 0.000 1.296 86 A HN 0.552 nan 8.150 nan 0.000 0.405 87 T N 1.779 116.226 114.554 -0.179 0.000 2.840 87 T HA 0.520 4.864 4.350 -0.010 0.000 0.287 87 T C -0.462 174.187 174.700 -0.084 0.000 0.991 87 T CA -0.023 62.020 62.100 -0.096 0.000 0.964 87 T CB 0.638 69.476 68.868 -0.050 0.000 0.954 87 T HN 0.452 nan 8.240 nan 0.000 0.438 88 I N 2.941 123.489 120.570 -0.038 0.000 2.325 88 I HA 0.397 4.561 4.170 -0.010 0.000 0.291 88 I C 0.536 176.676 176.117 0.038 0.000 1.019 88 I CA -0.697 60.614 61.300 0.017 0.000 1.302 88 I CB 0.814 38.847 38.000 0.055 0.000 1.401 88 I HN 0.321 nan 8.210 nan 0.000 0.485 89 R N 7.613 128.152 120.500 0.064 0.000 2.196 89 R HA 0.358 4.692 4.340 -0.010 0.000 0.340 89 R C -0.513 175.834 176.300 0.077 0.000 1.043 89 R CA -0.291 55.849 56.100 0.066 0.000 0.883 89 R CB 0.399 30.744 30.300 0.075 0.000 1.078 89 R HN 0.422 nan 8.270 nan 0.000 0.462 90 M N 3.755 123.393 119.600 0.063 0.000 2.228 90 M HA 0.139 4.612 4.480 -0.010 0.000 0.326 90 M C 1.061 177.396 176.300 0.059 0.000 1.122 90 M CA 0.206 55.545 55.300 0.065 0.000 1.161 90 M CB 0.622 33.251 32.600 0.049 0.000 1.437 90 M HN 0.588 nan 8.290 nan 0.000 0.465 91 K N 0.728 121.164 120.400 0.060 0.000 2.209 91 K HA -0.182 4.132 4.320 -0.010 0.000 0.204 91 K C 0.941 177.564 176.600 0.039 0.000 1.048 91 K CA 1.564 57.882 56.287 0.051 0.000 0.940 91 K CB -0.113 32.417 32.500 0.051 0.000 0.729 91 K HN 0.657 nan 8.250 nan 0.000 0.451 92 D N -1.051 119.370 120.400 0.035 0.000 2.355 92 D HA -0.019 4.615 4.640 -0.010 0.000 0.218 92 D C 1.150 177.465 176.300 0.026 0.000 1.004 92 D CA 0.979 54.996 54.000 0.028 0.000 0.880 92 D CB 0.311 41.125 40.800 0.023 0.000 0.911 92 D HN 0.269 nan 8.370 nan 0.000 0.528 93 G N -0.161 108.658 108.800 0.030 0.000 2.218 93 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.216 93 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.216 93 G C 0.162 175.077 174.900 0.026 0.000 0.994 93 G CA 0.069 45.186 45.100 0.028 0.000 0.637 93 G HN 0.369 nan 8.290 nan 0.000 0.505 94 L N 0.549 121.786 121.223 0.024 0.000 2.464 94 L HA 0.509 4.842 4.340 -0.010 0.000 0.264 94 L C 0.623 177.506 176.870 0.020 0.000 1.199 94 L CA -0.570 54.281 54.840 0.018 0.000 0.818 94 L CB 0.957 43.024 42.059 0.013 0.000 1.102 94 L HN 0.232 nan 8.230 nan 0.000 0.473 95 c N 1.919 120.527 118.600 0.012 0.000 2.345 95 c HA 0.595 5.159 4.570 -0.010 0.000 0.323 95 c C -0.035 174.053 174.090 -0.003 0.000 1.276 95 c CA -0.679 55.655 56.329 0.008 0.000 1.543 95 c CB 1.155 43.668 42.510 0.006 0.000 2.211 95 c HN 0.446 nan 8.230 nan 0.000 0.493 96 V N 6.097 126.007 119.914 -0.007 0.000 2.407 96 V HA 0.422 4.536 4.120 -0.010 0.000 0.291 96 V C -2.204 173.866 176.094 -0.040 0.000 1.018 96 V CA -1.289 60.998 62.300 -0.022 0.000 0.842 96 V CB 1.684 33.499 31.823 -0.014 0.000 0.996 96 V HN 0.720 nan 8.190 nan 0.000 0.426 97 P HA 0.517 nan 4.420 nan 0.000 0.278 97 P C -0.933 176.292 177.300 -0.124 0.000 1.238 97 P CA -0.505 62.550 63.100 -0.076 0.000 0.794 97 P CB 1.129 32.790 31.700 -0.066 0.000 0.955 98 R N 1.579 121.987 120.500 -0.153 0.000 2.740 98 R HA 0.613 4.946 4.340 -0.010 0.000 0.273 98 R C -0.608 175.492 176.300 -0.334 0.000 0.998 98 R CA -0.891 55.010 56.100 -0.331 0.000 0.900 98 R CB 2.527 32.604 30.300 -0.371 0.000 1.223 98 R HN 0.495 nan 8.270 nan 0.000 0.466 99 K N 1.409 121.466 120.400 -0.572 0.000 2.513 99 K HA 0.546 4.860 4.320 -0.010 0.000 0.251 99 K C -1.714 174.602 176.600 -0.473 0.000 0.939 99 K CA -0.582 55.525 56.287 -0.300 0.000 0.793 99 K CB 1.478 33.885 32.500 -0.154 0.000 1.241 99 K HN 0.440 nan 8.250 nan 0.000 0.431 100 W N 3.698 125.007 121.300 0.016 0.000 3.031 100 W HA 0.572 5.223 4.660 -0.015 0.000 0.337 100 W C -0.806 175.619 176.519 -0.155 0.000 1.187 100 W CA -0.699 56.576 57.345 -0.116 0.000 1.166 100 W CB 0.630 29.945 29.460 -0.242 0.000 1.437 100 W HN 0.195 nan 8.180 nan 0.000 0.551 101 I N 2.206 122.754 120.570 -0.037 0.000 2.406 101 I HA 0.336 4.500 4.170 -0.010 0.000 0.290 101 I C -1.133 174.799 176.117 -0.309 0.000 0.999 101 I CA -1.108 60.095 61.300 -0.162 0.000 1.124 101 I CB 1.090 39.020 38.000 -0.117 0.000 1.289 101 I HN 0.332 nan 8.210 nan 0.000 0.441 102 Y N 3.798 124.020 120.300 -0.131 0.000 2.457 102 Y HA 0.438 4.982 4.550 -0.010 0.000 0.333 102 Y C -0.357 175.370 175.900 -0.288 0.000 1.119 102 Y CA -0.612 57.430 58.100 -0.096 0.000 1.143 102 Y CB 1.327 39.741 38.460 -0.077 0.000 1.230 102 Y HN 0.425 nan 8.280 nan 0.000 0.469 103 H N 1.962 121.126 119.070 0.156 0.000 2.685 103 H HA 0.415 4.974 4.556 0.005 0.000 0.307 103 H C -0.884 174.498 175.328 0.090 0.000 1.017 103 H CA -0.606 55.492 56.048 0.083 0.000 1.237 103 H CB 0.523 30.314 29.762 0.049 0.000 1.409 103 H HN 0.439 nan 8.280 nan 0.000 0.488 104 L N 2.393 123.701 121.223 0.142 0.000 2.452 104 L HA 0.318 4.652 4.340 -0.010 0.000 0.267 104 L C 0.296 177.245 176.870 0.130 0.000 1.188 104 L CA -0.093 54.833 54.840 0.144 0.000 0.821 104 L CB 0.511 42.656 42.059 0.143 0.000 1.102 104 L HN 0.575 nan 8.230 nan 0.000 0.470 105 T N -0.486 114.132 114.554 0.107 0.000 2.807 105 T HA 0.358 4.701 4.350 -0.010 0.000 0.279 105 T C -0.416 174.324 174.700 0.067 0.000 0.993 105 T CA -0.896 61.247 62.100 0.072 0.000 0.970 105 T CB 1.584 70.477 68.868 0.041 0.000 0.950 105 T HN 0.644 nan 8.240 nan 0.000 0.441 106 E N 1.547 121.782 120.200 0.059 0.000 2.392 106 E HA 0.420 4.764 4.350 -0.010 0.000 0.264 106 E C 1.308 177.921 176.600 0.022 0.000 1.024 106 E CA 0.348 56.781 56.400 0.055 0.000 0.903 106 E CB -0.087 29.642 29.700 0.049 0.000 0.963 106 E HN 0.894 nan 8.360 nan 0.000 0.432 107 G N 2.218 111.024 108.800 0.011 0.000 2.284 107 G HA2 -0.325 3.628 3.960 -0.010 0.000 0.247 107 G HA3 -0.325 3.628 3.960 -0.010 0.000 0.247 107 G C 0.365 175.219 174.900 -0.077 0.000 1.012 107 G CA 0.338 45.421 45.100 -0.028 0.000 0.618 107 G HN 0.890 nan 8.290 nan 0.000 0.521 108 S N -0.327 115.326 115.700 -0.078 0.000 2.532 108 S HA 0.652 5.116 4.470 -0.010 0.000 0.301 108 S C 1.333 175.784 174.600 -0.248 0.000 1.083 108 S CA 0.892 59.008 58.200 -0.141 0.000 1.025 108 S CB 1.657 64.809 63.200 -0.080 0.000 1.056 108 S HN 1.009 nan 8.310 nan 0.000 0.494 109 T N -0.071 114.234 114.554 -0.416 0.000 3.060 109 T HA 0.210 4.553 4.350 -0.010 0.000 0.249 109 T C -0.090 174.461 174.700 -0.249 0.000 1.079 109 T CA -0.250 61.447 62.100 -0.672 0.000 1.013 109 T CB -0.360 67.948 68.868 -0.934 0.000 0.975 109 T HN 0.513 nan 8.240 nan 0.000 0.518 110 D N 2.300 122.602 120.400 -0.162 0.000 2.488 110 D HA 0.177 4.811 4.640 -0.010 0.000 0.238 110 D C -0.026 176.263 176.300 -0.019 0.000 1.138 110 D CA 0.202 54.148 54.000 -0.090 0.000 0.873 110 D CB 0.752 41.512 40.800 -0.067 0.000 1.183 110 D HN 0.383 nan 8.370 nan 0.000 0.458 111 L N 2.953 124.151 121.223 -0.043 0.000 2.282 111 L HA 0.373 4.707 4.340 -0.010 0.000 0.288 111 L C 0.714 177.663 176.870 0.131 0.000 1.033 111 L CA -0.810 54.028 54.840 -0.003 0.000 0.807 111 L CB 0.932 42.803 42.059 -0.312 0.000 1.209 111 L HN 0.030 nan 8.230 nan 0.000 0.423 112 R N 1.732 122.365 120.500 0.221 0.000 2.346 112 R HA 0.388 4.722 4.340 -0.010 0.000 0.311 112 R C 0.038 176.504 176.300 0.276 0.000 0.983 112 R CA -0.530 55.692 56.100 0.203 0.000 0.880 112 R CB 1.920 32.306 30.300 0.144 0.000 1.100 112 R HN 0.521 nan 8.270 nan 0.000 0.453 120 K N 1.301 121.685 120.400 -0.027 0.000 2.542 120 K HA 0.727 5.040 4.320 -0.010 0.000 0.259 120 K C -1.922 174.658 176.600 -0.034 0.000 0.932 120 K CA -0.537 55.741 56.287 -0.014 0.000 0.820 120 K CB 2.627 35.114 32.500 -0.021 0.000 1.345 120 K HN 0.767 nan 8.250 nan 0.000 0.432 121 T N 2.912 117.449 114.554 -0.028 0.000 2.758 121 T HA 0.247 4.591 4.350 -0.010 0.000 0.285 121 T C -0.941 173.721 174.700 -0.063 0.000 0.981 121 T CA -0.743 61.324 62.100 -0.055 0.000 0.965 121 T CB 0.980 69.782 68.868 -0.110 0.000 0.927 121 T HN 0.460 nan 8.240 nan 0.000 0.448 122 E N 3.233 123.426 120.200 -0.013 0.000 2.216 122 E HA 0.411 4.755 4.350 -0.010 0.000 0.279 122 E C -0.449 176.137 176.600 -0.024 0.000 0.997 122 E CA -0.602 55.773 56.400 -0.041 0.000 0.817 122 E CB 1.934 31.690 29.700 0.094 0.000 1.096 122 E HN 0.492 nan 8.360 nan 0.000 0.393 123 L N 2.524 123.620 121.223 -0.210 0.000 2.322 123 L HA 0.521 4.855 4.340 -0.010 0.000 0.279 123 L C -0.388 176.307 176.870 -0.291 0.000 1.036 123 L CA -0.608 54.134 54.840 -0.164 0.000 0.807 123 L CB 0.495 42.406 42.059 -0.247 0.000 1.226 123 L HN 0.414 nan 8.230 nan 0.000 0.433 124 F N -0.370 119.571 119.950 -0.016 0.000 2.576 124 F HA 0.370 4.891 4.527 -0.010 0.000 0.313 124 F C 0.511 176.334 175.800 0.039 0.000 1.078 124 F CA -0.716 57.307 58.000 0.038 0.000 0.921 124 F CB 2.276 41.354 39.000 0.130 0.000 1.232 124 F HN 0.486 nan 8.300 nan 0.000 0.459 125 S N 0.696 116.530 115.700 0.224 0.000 2.589 125 S HA 0.501 4.965 4.470 -0.010 0.000 0.265 125 S C -0.200 174.526 174.600 0.211 0.000 1.342 125 S CA -0.512 57.797 58.200 0.182 0.000 1.005 125 S CB 1.487 64.771 63.200 0.141 0.000 0.909 125 S HN 0.688 nan 8.310 nan 0.000 0.555 126 S N -0.114 115.689 115.700 0.171 0.000 2.542 126 S HA 0.459 4.923 4.470 -0.010 0.000 0.293 126 S C 1.018 175.694 174.600 0.126 0.000 1.089 126 S CA -0.168 58.124 58.200 0.153 0.000 0.961 126 S CB 1.382 64.665 63.200 0.140 0.000 1.062 126 S HN 1.106 nan 8.310 nan 0.000 0.483 127 S N 1.701 117.465 115.700 0.107 0.000 2.442 127 S HA -0.043 4.421 4.470 -0.010 0.000 0.236 127 S C 0.909 175.556 174.600 0.077 0.000 1.007 127 S CA 0.483 58.732 58.200 0.082 0.000 0.965 127 S CB -1.363 61.875 63.200 0.064 0.000 0.773 127 S HN 0.766 nan 8.310 nan 0.000 0.504 128 C N 3.614 122.966 119.300 0.086 0.000 2.514 128 C HA 0.611 5.065 4.460 -0.010 0.000 0.392 128 C C -2.316 172.734 174.990 0.100 0.000 1.294 128 C CA -2.351 56.715 59.018 0.081 0.000 1.957 128 C CB -0.178 27.606 27.740 0.073 0.000 2.541 128 C HN 0.270 nan 8.230 nan 0.000 0.569 129 P HA 0.291 nan 4.420 nan 0.000 0.268 129 P C 0.988 178.358 177.300 0.117 0.000 1.205 129 P CA 1.540 64.695 63.100 0.091 0.000 0.771 129 P CB 0.265 32.004 31.700 0.064 0.000 0.858 130 G N 1.230 110.115 108.800 0.142 0.000 2.155 130 G HA2 -0.140 3.814 3.960 -0.010 0.000 0.257 130 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.257 130 G C 0.529 175.630 174.900 0.335 0.000 0.983 130 G CA -0.061 45.139 45.100 0.167 0.000 0.676 130 G HN 0.911 nan 8.290 nan 0.000 0.528 131 G N -1.031 107.957 108.800 0.314 0.000 2.461 131 G HA2 0.799 4.753 3.960 -0.010 0.000 0.329 131 G HA3 0.799 4.753 3.960 -0.010 0.000 0.329 131 G C -0.703 174.379 174.900 0.303 0.000 1.170 131 G CA -0.410 44.873 45.100 0.305 0.000 0.935 131 G HN 1.098 nan 8.290 nan 0.000 0.492 132 I N -0.129 120.532 120.570 0.153 0.000 2.842 132 I HA 0.561 4.725 4.170 -0.010 0.000 0.297 132 I C -1.189 174.944 176.117 0.028 0.000 1.380 132 I CA -1.058 60.252 61.300 0.018 0.000 1.018 132 I CB 2.257 40.075 38.000 -0.303 0.000 1.311 132 I HN 0.599 nan 8.210 nan 0.000 0.439 133 M N 6.955 126.617 119.600 0.105 0.000 2.393 133 M HA 0.595 5.069 4.480 -0.010 0.000 0.316 133 M C -2.073 174.378 176.300 0.252 0.000 1.087 133 M CA -0.633 54.777 55.300 0.184 0.000 0.937 133 M CB 1.660 34.421 32.600 0.268 0.000 1.668 133 M HN 0.476 nan 8.290 nan 0.000 0.438 134 L N 3.769 125.149 121.223 0.262 0.000 2.334 134 L HA 0.567 4.900 4.340 -0.010 0.000 0.273 134 L C -0.505 176.519 176.870 0.256 0.000 1.013 134 L CA -0.325 54.648 54.840 0.222 0.000 0.816 134 L CB 1.688 43.801 42.059 0.090 0.000 1.278 134 L HN 0.720 nan 8.230 nan 0.000 0.431 135 N N 1.285 120.096 118.700 0.184 0.000 2.483 135 N HA 0.269 5.003 4.740 -0.010 0.000 0.267 135 N C -1.336 174.116 175.510 -0.097 0.000 0.998 135 N CA -0.445 52.565 53.050 -0.066 0.000 0.918 135 N CB 1.125 39.613 38.487 0.001 0.000 1.215 135 N HN 0.546 nan 8.380 nan 0.000 0.500 136 E N 1.844 121.953 120.200 -0.152 0.000 2.146 136 E HA 0.299 4.642 4.350 -0.010 0.000 0.282 136 E C -0.595 175.819 176.600 -0.310 0.000 0.989 136 E CA -0.457 55.860 56.400 -0.137 0.000 0.799 136 E CB 1.356 31.054 29.700 -0.003 0.000 1.088 136 E HN 0.416 nan 8.360 nan 0.000 0.397 137 T N 1.569 115.942 114.554 -0.302 0.000 2.855 137 T HA 0.699 5.043 4.350 -0.010 0.000 0.281 137 T C -0.117 174.318 174.700 -0.441 0.000 1.007 137 T CA -0.574 61.298 62.100 -0.381 0.000 1.009 137 T CB 1.685 70.428 68.868 -0.209 0.000 0.983 137 T HN 0.676 nan 8.240 nan 0.000 0.455 138 G N 1.011 109.478 108.800 -0.555 0.000 2.554 138 G HA2 0.404 4.358 3.960 -0.010 0.000 0.306 138 G HA3 0.404 4.358 3.960 -0.010 0.000 0.306 138 G C -1.569 173.238 174.900 -0.154 0.000 1.320 138 G CA -0.771 44.116 45.100 -0.355 0.000 0.800 138 G HN 0.426 nan 8.290 nan 0.000 0.481 139 Q N 0.669 120.500 119.800 0.053 0.000 2.282 139 Q HA 0.311 4.645 4.340 -0.010 0.000 0.276 139 Q C 1.265 177.344 176.000 0.130 0.000 1.198 139 Q CA 1.051 56.904 55.803 0.083 0.000 0.943 139 Q CB 0.191 28.986 28.738 0.096 0.000 1.275 139 Q HN 1.861 nan 8.270 nan 0.000 0.424 140 G N 3.279 112.117 108.800 0.063 0.000 2.283 140 G HA2 -0.307 3.646 3.960 -0.010 0.000 0.280 140 G HA3 -0.307 3.646 3.960 -0.010 0.000 0.280 140 G C -0.369 174.620 174.900 0.148 0.000 1.029 140 G CA 1.192 46.337 45.100 0.076 0.000 0.840 140 G HN 0.725 nan 8.290 nan 0.000 0.505 141 Y N -2.505 117.788 120.300 -0.011 0.000 2.609 141 Y HA 0.803 5.346 4.550 -0.012 0.000 0.336 141 Y C -0.933 174.947 175.900 -0.033 0.000 1.129 141 Y CA -1.258 56.832 58.100 -0.016 0.000 1.040 141 Y CB 1.380 39.832 38.460 -0.013 0.000 1.310 141 Y HN 0.350 nan 8.280 nan 0.000 0.460 142 Q N 3.554 123.327 119.800 -0.044 0.000 2.479 142 Q HA 0.541 4.875 4.340 -0.010 0.000 0.276 142 Q C -1.958 174.019 176.000 -0.038 0.000 0.989 142 Q CA -0.870 54.801 55.803 -0.221 0.000 0.864 142 Q CB 2.961 31.572 28.738 -0.212 0.000 1.444 142 Q HN 1.091 nan 8.270 nan 0.000 0.388 143 R N 1.292 121.703 120.500 -0.147 0.000 2.687 143 R HA 0.492 4.826 4.340 -0.010 0.000 0.265 143 R C -1.898 174.306 176.300 -0.162 0.000 1.048 143 R CA -0.610 55.464 56.100 -0.043 0.000 0.884 143 R CB 0.695 31.120 30.300 0.208 0.000 1.258 143 R HN 0.299 nan 8.270 nan 0.000 0.469 144 F N 1.693 121.749 119.950 0.176 0.000 2.480 144 F HA 0.621 5.143 4.527 -0.009 0.000 0.329 144 F C -0.157 175.866 175.800 0.371 0.000 1.091 144 F CA -0.838 57.299 58.000 0.229 0.000 0.972 144 F CB 2.010 41.104 39.000 0.156 0.000 1.150 144 F HN 0.164 nan 8.300 nan 0.000 0.467 145 L N 4.423 125.920 121.223 0.458 0.000 2.476 145 L HA 0.450 4.784 4.340 -0.010 0.000 0.269 145 L C -1.406 175.342 176.870 -0.202 0.000 0.965 145 L CA -0.823 54.116 54.840 0.166 0.000 0.845 145 L CB 2.122 44.305 42.059 0.207 0.000 1.259 145 L HN 0.420 nan 8.230 nan 0.000 0.403 146 L N 3.588 124.346 121.223 -0.775 0.000 2.289 146 L HA 0.575 4.909 4.340 -0.010 0.000 0.285 146 L C -1.202 175.156 176.870 -0.853 0.000 1.049 146 L CA 0.189 54.486 54.840 -0.905 0.000 0.804 146 L CB 0.733 41.917 42.059 -1.458 0.000 1.195 146 L HN 0.289 nan 8.230 nan 0.000 0.428 147 Y N 3.784 123.970 120.300 -0.190 0.000 2.570 147 Y HA 0.584 5.128 4.550 -0.010 0.000 0.345 147 Y C 0.128 176.120 175.900 0.154 0.000 1.014 147 Y CA -0.860 57.229 58.100 -0.018 0.000 1.063 147 Y CB 1.908 40.263 38.460 -0.175 0.000 1.272 147 Y HN 0.588 nan 8.280 nan 0.000 0.477 148 N N 0.262 119.282 118.700 0.533 0.000 2.396 148 N HA 0.253 4.987 4.740 -0.010 0.000 0.275 148 N C 0.185 176.038 175.510 0.570 0.000 1.218 148 N CA -0.532 52.838 53.050 0.534 0.000 0.812 148 N CB 1.898 40.534 38.487 0.250 0.000 1.592 148 N HN 0.571 nan 8.380 nan 0.000 0.480 149 R N 0.191 120.858 120.500 0.278 0.000 2.081 149 R HA -0.026 4.308 4.340 -0.010 0.000 0.235 149 R C 0.781 177.213 176.300 0.221 0.000 1.131 149 R CA 0.770 56.890 56.100 0.032 0.000 0.960 149 R CB -0.919 29.282 30.300 -0.165 0.000 0.856 149 R HN 0.472 nan 8.270 nan 0.000 0.436 150 S N 1.529 117.327 115.700 0.162 0.000 2.537 150 S HA 0.199 4.663 4.470 -0.010 0.000 0.275 150 S C -1.671 172.920 174.600 -0.015 0.000 1.272 150 S CA -1.658 56.586 58.200 0.073 0.000 1.050 150 S CB 1.395 64.624 63.200 0.048 0.000 0.961 150 S HN -0.028 nan 8.310 nan 0.000 0.496 151 P HA -0.027 nan 4.420 nan 0.000 0.229 151 P C -0.001 177.192 177.300 -0.179 0.000 1.160 151 P CA 0.921 63.666 63.100 -0.591 0.000 0.777 151 P CB -0.043 31.071 31.700 -0.977 0.000 0.814 152 H N 0.337 119.312 119.070 -0.159 0.000 2.380 152 H HA 0.310 4.860 4.556 -0.010 0.000 0.231 152 H C -2.313 172.988 175.328 -0.045 0.000 1.415 152 H CA -1.980 54.014 56.048 -0.088 0.000 1.433 152 H CB 0.749 30.463 29.762 -0.081 0.000 1.544 152 H HN 0.042 nan 8.280 nan 0.000 0.503 153 P HA 0.196 nan 4.420 nan 0.000 0.272 153 P C -2.713 174.574 177.300 -0.022 0.000 1.240 153 P CA -1.474 61.625 63.100 -0.001 0.000 0.791 153 P CB 0.049 31.741 31.700 -0.013 0.000 0.978 154 P HA -0.002 nan 4.420 nan 0.000 0.265 154 P C 0.868 178.160 177.300 -0.013 0.000 1.193 154 P CA 0.309 63.426 63.100 0.028 0.000 0.765 154 P CB 0.333 32.054 31.700 0.034 0.000 0.823 155 E N 3.973 124.165 120.200 -0.013 0.000 2.160 155 E HA -0.251 4.092 4.350 -0.010 0.000 0.195 155 E C 1.669 178.263 176.600 -0.010 0.000 0.991 155 E CA 1.690 58.075 56.400 -0.025 0.000 0.810 155 E CB -0.356 29.339 29.700 -0.008 0.000 0.742 155 E HN 0.346 nan 8.360 nan 0.000 0.466 156 K N -0.399 120.000 120.400 -0.001 0.000 2.089 156 K HA -0.215 4.099 4.320 -0.010 0.000 0.210 156 K C 2.040 178.644 176.600 0.007 0.000 1.048 156 K CA 1.863 58.150 56.287 -0.001 0.000 0.926 156 K CB -0.460 32.043 32.500 0.006 0.000 0.714 156 K HN 0.296 nan 8.250 nan 0.000 0.448 157 C N -0.163 119.146 119.300 0.015 0.000 2.413 157 C HA -0.100 4.354 4.460 -0.010 0.000 0.276 157 C C 2.584 177.606 174.990 0.053 0.000 1.236 157 C CA 0.757 59.794 59.018 0.031 0.000 1.735 157 C CB -0.660 27.092 27.740 0.020 0.000 2.031 157 C HN 0.363 nan 8.230 nan 0.000 0.474 158 V N 0.789 120.726 119.914 0.038 0.000 2.307 158 V HA -0.203 3.911 4.120 -0.010 0.000 0.245 158 V C 2.353 178.498 176.094 0.084 0.000 1.045 158 V CA 1.957 64.317 62.300 0.099 0.000 1.024 158 V CB -0.854 31.012 31.823 0.071 0.000 0.651 158 V HN 0.586 nan 8.190 nan 0.000 0.449 159 E N 0.209 120.406 120.200 -0.006 0.000 2.070 159 E HA -0.290 4.053 4.350 -0.010 0.000 0.197 159 E C 2.226 178.774 176.600 -0.087 0.000 1.004 159 E CA 1.758 58.109 56.400 -0.082 0.000 0.805 159 E CB -0.208 29.451 29.700 -0.068 0.000 0.744 159 E HN 0.694 nan 8.360 nan 0.000 0.451 160 E N 0.013 120.196 120.200 -0.028 0.000 2.110 160 E HA -0.186 4.158 4.350 -0.010 0.000 0.193 160 E C 1.818 178.400 176.600 -0.030 0.000 0.988 160 E CA 0.874 57.255 56.400 -0.032 0.000 0.804 160 E CB -0.171 29.532 29.700 0.005 0.000 0.745 160 E HN 0.226 nan 8.360 nan 0.000 0.458 161 F N 1.931 121.819 119.950 -0.103 0.000 2.146 161 F HA -0.111 4.409 4.527 -0.011 0.000 0.298 161 F C 2.167 177.881 175.800 -0.143 0.000 1.096 161 F CA 1.415 59.354 58.000 -0.101 0.000 1.275 161 F CB 0.044 39.030 39.000 -0.023 0.000 1.008 161 F HN -0.241 nan 8.300 nan 0.000 0.480 162 K N -0.271 119.946 120.400 -0.304 0.000 2.057 162 K HA -0.191 4.122 4.320 -0.010 0.000 0.207 162 K C 2.510 178.826 176.600 -0.473 0.000 1.049 162 K CA 1.531 57.454 56.287 -0.606 0.000 0.931 162 K CB -0.516 31.442 32.500 -0.904 0.000 0.714 162 K HN 0.311 nan 8.250 nan 0.000 0.440 163 S N 0.430 115.923 115.700 -0.345 0.000 2.355 163 S HA -0.138 4.326 4.470 -0.010 0.000 0.222 163 S C 1.895 176.314 174.600 -0.302 0.000 1.031 163 S CA 1.178 59.214 58.200 -0.272 0.000 0.993 163 S CB -0.364 62.720 63.200 -0.192 0.000 0.859 163 S HN 0.366 nan 8.310 nan 0.000 0.453 164 L N 2.056 123.073 121.223 -0.343 0.000 1.970 164 L HA -0.084 4.250 4.340 -0.010 0.000 0.212 164 L C 2.727 179.252 176.870 -0.574 0.000 1.071 164 L CA 3.001 57.587 54.840 -0.424 0.000 0.751 164 L CB -1.715 40.092 42.059 -0.420 0.000 0.889 164 L HN 0.603 nan 8.230 nan 0.000 0.432 165 T N -3.798 110.314 114.554 -0.736 0.000 2.720 165 T HA -0.235 4.109 4.350 -0.010 0.000 0.268 165 T C 2.114 176.552 174.700 -0.437 0.000 1.037 165 T CA 1.688 63.311 62.100 -0.796 0.000 1.144 165 T CB -1.175 67.154 68.868 -0.898 0.000 0.864 165 T HN 0.404 nan 8.240 nan 0.000 0.444 166 S N 0.030 115.528 115.700 -0.338 0.000 2.374 166 S HA -0.209 4.255 4.470 -0.010 0.000 0.227 166 S C 2.361 176.851 174.600 -0.184 0.000 1.037 166 S CA 1.449 59.522 58.200 -0.211 0.000 1.024 166 S CB -1.260 61.817 63.200 -0.204 0.000 0.861 166 S HN 0.754 nan 8.310 nan 0.000 0.456 167 c N 0.994 119.458 118.600 -0.226 0.000 2.440 167 c HA 0.145 4.709 4.570 -0.010 0.000 0.278 167 c C 2.114 176.101 174.090 -0.171 0.000 1.295 167 c CA 0.613 56.833 56.329 -0.182 0.000 1.738 167 c CB -1.553 40.841 42.510 -0.194 0.000 1.987 167 c HN 0.680 nan 8.230 nan 0.000 0.492 168 L N 0.590 121.666 121.223 -0.246 0.000 2.645 168 L HA 0.149 4.483 4.340 -0.010 0.000 0.235 168 L C 1.017 177.857 176.870 -0.049 0.000 1.150 168 L CA 1.040 55.780 54.840 -0.168 0.000 0.911 168 L CB -0.495 41.392 42.059 -0.287 0.000 1.077 168 L HN 0.334 nan 8.230 nan 0.000 0.438 169 D N -0.963 119.400 120.400 -0.062 0.000 3.059 169 D HA -0.181 4.453 4.640 -0.010 0.000 0.208 169 D C 0.253 176.573 176.300 0.033 0.000 1.079 169 D CA 0.723 54.718 54.000 -0.010 0.000 0.986 169 D CB -1.116 39.691 40.800 0.012 0.000 1.090 169 D HN 0.150 nan 8.370 nan 0.000 0.428 170 S N 0.082 115.807 115.700 0.041 0.000 3.489 170 S HA 0.228 4.691 4.470 -0.010 0.000 0.227 170 S C 1.222 175.844 174.600 0.036 0.000 1.360 170 S CA -0.459 57.803 58.200 0.103 0.000 0.934 170 S CB 0.708 64.073 63.200 0.274 0.000 1.410 170 S HN 0.199 nan 8.310 nan 0.000 0.483 171 K N 1.397 121.815 120.400 0.029 0.000 2.365 171 K HA 0.181 4.495 4.320 -0.010 0.000 0.197 171 K C 0.859 177.502 176.600 0.072 0.000 1.042 171 K CA 0.139 56.434 56.287 0.012 0.000 0.987 171 K CB 0.205 32.701 32.500 -0.007 0.000 0.779 171 K HN 0.487 nan 8.250 nan 0.000 0.484 172 A N 1.631 124.513 122.820 0.104 0.000 2.454 172 A HA 0.282 4.596 4.320 -0.010 0.000 0.260 172 A C -0.858 176.857 177.584 0.218 0.000 1.106 172 A CA 0.060 52.181 52.037 0.140 0.000 0.780 172 A CB -0.218 18.851 19.000 0.116 0.000 1.044 172 A HN 0.223 nan 8.150 nan 0.000 0.498 173 F N 2.530 122.509 119.950 0.048 0.000 2.540 173 F HA 0.656 5.177 4.527 -0.010 0.000 0.317 173 F C -0.930 174.918 175.800 0.079 0.000 1.104 173 F CA -1.117 56.917 58.000 0.056 0.000 0.913 173 F CB 1.810 40.816 39.000 0.009 0.000 1.170 173 F HN 0.556 nan 8.300 nan 0.000 0.450 174 L N 7.449 128.266 121.223 -0.676 0.000 2.409 174 L HA 0.653 4.987 4.340 -0.010 0.000 0.272 174 L C -2.162 174.263 176.870 -0.740 0.000 0.980 174 L CA -0.971 53.595 54.840 -0.458 0.000 0.826 174 L CB 1.642 43.642 42.059 -0.098 0.000 1.268 174 L HN 0.709 nan 8.230 nan 0.000 0.407 175 L N 4.593 125.537 121.223 -0.465 0.000 2.296 175 L HA 0.545 4.878 4.340 -0.010 0.000 0.286 175 L C 0.185 176.914 176.870 -0.236 0.000 1.023 175 L CA 0.140 54.765 54.840 -0.359 0.000 0.812 175 L CB 1.732 43.740 42.059 -0.085 0.000 1.223 175 L HN 0.771 nan 8.230 nan 0.000 0.421 176 T N 3.621 117.988 114.554 -0.310 0.000 2.888 176 T HA 0.261 4.605 4.350 -0.010 0.000 0.301 176 T C -1.757 172.889 174.700 -0.090 0.000 1.001 176 T CA -1.008 60.999 62.100 -0.155 0.000 1.147 176 T CB 0.614 69.388 68.868 -0.157 0.000 0.931 176 T HN 0.617 nan 8.240 nan 0.000 0.541 177 P HA -0.083 nan 4.420 nan 0.000 0.217 177 P C 0.345 177.648 177.300 0.004 0.000 1.151 177 P CA 0.549 63.646 63.100 -0.004 0.000 0.828 177 P CB -0.052 31.661 31.700 0.021 0.000 0.788 178 R N -0.720 119.792 120.500 0.019 0.000 3.416 178 R HA -0.173 4.161 4.340 -0.010 0.000 0.263 178 R C 0.565 176.887 176.300 0.037 0.000 1.053 178 R CA 0.519 56.637 56.100 0.030 0.000 0.705 178 R CB -2.858 27.443 30.300 0.002 0.000 1.124 178 R HN 0.400 nan 8.270 nan 0.000 0.444 179 N N -0.318 118.405 118.700 0.039 0.000 2.416 179 N HA -0.040 4.693 4.740 -0.010 0.000 0.177 179 N C 0.313 175.844 175.510 0.035 0.000 1.036 179 N CA 0.526 53.598 53.050 0.036 0.000 0.901 179 N CB 0.270 38.777 38.487 0.033 0.000 0.976 179 N HN 0.362 nan 8.380 nan 0.000 0.444 180 Q N 0.422 120.247 119.800 0.043 0.000 2.241 180 Q HA 0.268 4.602 4.340 -0.010 0.000 0.262 180 Q C -0.709 175.321 176.000 0.051 0.000 1.014 180 Q CA -0.616 55.213 55.803 0.043 0.000 0.885 180 Q CB 1.542 30.308 28.738 0.047 0.000 1.311 180 Q HN 0.127 nan 8.270 nan 0.000 0.461 181 E N 0.455 120.684 120.200 0.048 0.000 2.398 181 E HA 0.218 4.561 4.350 -0.010 0.000 0.263 181 E C -0.630 176.020 176.600 0.082 0.000 1.046 181 E CA -0.370 56.064 56.400 0.057 0.000 0.908 181 E CB 0.732 30.459 29.700 0.046 0.000 0.963 181 E HN 0.570 nan 8.360 nan 0.000 0.431 182 A N 2.306 125.197 122.820 0.118 0.000 2.555 182 A HA -0.036 4.278 4.320 -0.010 0.000 0.233 182 A C -0.065 177.573 177.584 0.090 0.000 1.060 182 A CA -0.332 51.794 52.037 0.148 0.000 0.759 182 A CB 0.088 19.230 19.000 0.236 0.000 0.995 182 A HN 0.708 nan 8.150 nan 0.000 0.506 183 c N 1.712 120.353 118.600 0.068 0.000 2.605 183 c HA 0.403 4.967 4.570 -0.010 0.000 0.404 183 c C 1.094 175.203 174.090 0.032 0.000 1.284 183 c CA -0.355 55.998 56.329 0.039 0.000 2.199 183 c CB -0.163 42.360 42.510 0.022 0.000 2.647 183 c HN 0.977 nan 8.230 nan 0.000 0.604 184 E N 1.783 121.996 120.200 0.023 0.000 2.437 184 E HA 0.361 4.705 4.350 -0.010 0.000 0.263 184 E C -0.706 175.896 176.600 0.003 0.000 1.030 184 E CA -0.196 56.214 56.400 0.016 0.000 0.934 184 E CB 0.452 30.160 29.700 0.013 0.000 0.943 184 E HN 0.496 nan 8.360 nan 0.000 0.444 185 L N 0.000 121.225 121.223 0.003 0.000 2.949 185 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 185 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 185 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 185 L HN 0.000 nan 8.230 nan 0.000 0.502