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 1caw_1_A DATA FIRST_RESID 44 DATA SEQUENCE AQNNPYLFRS NKFLTLFKNQ HGSLRLLQRF NEDTEKLENL RDYRVLEYCS DATA SEQUENCE KPNTLLLPHH SDSDLLVLVL EGQAILVLVN PDGRDTYKLD QGDAIKIQAG DATA SEQUENCE TPFYLINPDN NQNLRILKFA ITFRRPGTVE DFFLSSTKRL PSYLSAFSKN DATA SEQUENCE FLEASYDSPY DEIEQTLLQE EQEGVIVKMP K 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.585 177.584 0.002 0.000 1.274 44 A CA 0.000 52.039 52.037 0.003 0.000 0.836 44 A CB 0.000 19.004 19.000 0.006 0.000 0.831 45 Q N -1.623 118.182 119.800 0.008 0.000 2.473 45 Q HA 0.130 4.458 4.340 -0.019 0.000 0.346 45 Q C -0.651 175.361 176.000 0.019 0.000 0.618 45 Q CA -0.285 55.525 55.803 0.011 0.000 1.074 45 Q CB -0.237 28.506 28.738 0.009 0.000 1.109 45 Q HN 0.840 nan 8.270 nan 0.000 0.471 46 N N 1.531 120.244 118.700 0.021 0.000 2.919 46 N HA -0.142 4.587 4.740 -0.019 0.000 0.206 46 N C 0.196 175.720 175.510 0.024 0.000 1.563 46 N CA 0.457 53.522 53.050 0.025 0.000 1.002 46 N CB -0.429 38.069 38.487 0.018 0.000 1.209 46 N HN 0.232 nan 8.380 nan 0.000 0.456 47 N N 0.357 119.071 118.700 0.025 0.000 2.332 47 N HA 0.134 4.863 4.740 -0.019 0.000 0.282 47 N C -2.403 173.126 175.510 0.033 0.000 1.288 47 N CA -1.206 51.856 53.050 0.021 0.000 0.949 47 N CB 0.326 38.825 38.487 0.020 0.000 1.108 47 N HN -0.037 nan 8.380 nan 0.000 0.542 48 P HA -0.127 nan 4.420 nan 0.000 0.256 48 P C -0.858 176.493 177.300 0.085 0.000 1.173 48 P CA 0.668 63.788 63.100 0.033 0.000 0.768 48 P CB -0.455 31.255 31.700 0.017 0.000 0.758 49 Y N 5.548 125.797 120.300 -0.085 0.000 2.518 49 Y HA 0.359 4.900 4.550 -0.016 0.000 0.337 49 Y C -1.055 174.689 175.900 -0.259 0.000 1.261 49 Y CA -0.797 57.229 58.100 -0.123 0.000 1.856 49 Y CB -1.167 37.240 38.460 -0.090 0.000 1.798 49 Y HN 0.202 nan 8.280 nan 0.000 0.440 50 L N 2.328 123.499 121.223 -0.087 0.000 2.260 50 L HA 0.437 4.766 4.340 -0.019 0.000 0.265 50 L C 0.072 176.771 176.870 -0.286 0.000 1.015 50 L CA -1.012 53.666 54.840 -0.270 0.000 0.826 50 L CB 1.187 43.196 42.059 -0.084 0.000 1.373 50 L HN 0.179 nan 8.230 nan 0.000 0.450 51 F N -0.875 119.111 119.950 0.059 0.000 2.664 51 F HA 0.355 4.871 4.527 -0.019 0.000 0.303 51 F C 0.653 176.499 175.800 0.077 0.000 1.092 51 F CA -0.299 57.735 58.000 0.056 0.000 1.305 51 F CB -0.071 38.947 39.000 0.032 0.000 1.054 51 F HN 0.122 nan 8.300 nan 0.000 0.565 52 R N 0.902 121.501 120.500 0.164 0.000 2.343 52 R HA 0.585 4.914 4.340 -0.019 0.000 0.320 52 R C -0.905 175.458 176.300 0.105 0.000 0.956 52 R CA -0.007 56.173 56.100 0.133 0.000 0.836 52 R CB 1.246 31.608 30.300 0.104 0.000 1.151 52 R HN 0.042 nan 8.270 nan 0.000 0.450 53 S N 2.509 118.278 115.700 0.115 0.000 2.600 53 S HA 0.422 4.881 4.470 -0.019 0.000 0.300 53 S C -0.430 174.249 174.600 0.131 0.000 1.087 53 S CA -0.805 57.451 58.200 0.094 0.000 0.965 53 S CB 1.580 64.808 63.200 0.047 0.000 1.089 53 S HN 0.790 nan 8.310 nan 0.000 0.496 54 N N 0.471 119.253 118.700 0.136 0.000 2.261 54 N HA 0.135 4.864 4.740 -0.019 0.000 0.241 54 N C -1.025 174.605 175.510 0.199 0.000 1.374 54 N CA -0.311 52.841 53.050 0.170 0.000 0.802 54 N CB 0.425 38.974 38.487 0.103 0.000 1.339 54 N HN 0.343 nan 8.380 nan 0.000 0.498 55 K N 1.015 121.552 120.400 0.229 0.000 2.664 55 K HA 0.310 4.619 4.320 -0.019 0.000 0.234 55 K C -1.211 175.561 176.600 0.287 0.000 0.980 55 K CA -0.420 56.002 56.287 0.225 0.000 0.996 55 K CB 0.611 33.179 32.500 0.113 0.000 1.190 55 K HN -0.203 nan 8.250 nan 0.000 0.479 56 F N 1.976 121.935 119.950 0.015 0.000 2.406 56 F HA 0.281 4.798 4.527 -0.016 0.000 0.327 56 F C 0.633 176.446 175.800 0.022 0.000 1.153 56 F CA -0.738 57.273 58.000 0.018 0.000 1.218 56 F CB 0.460 39.480 39.000 0.034 0.000 1.215 56 F HN 0.323 nan 8.300 nan 0.000 0.570 57 L N 1.247 122.580 121.223 0.184 0.000 2.275 57 L HA 0.387 4.716 4.340 -0.019 0.000 0.288 57 L C -0.035 176.931 176.870 0.160 0.000 1.046 57 L CA 0.046 54.960 54.840 0.123 0.000 0.805 57 L CB 1.030 43.119 42.059 0.050 0.000 1.193 57 L HN 0.518 nan 8.230 nan 0.000 0.426 58 T N 6.478 121.114 114.554 0.136 0.000 2.782 58 T HA 0.230 4.569 4.350 -0.019 0.000 0.298 58 T C 1.389 176.166 174.700 0.130 0.000 0.944 58 T CA -0.153 62.033 62.100 0.144 0.000 1.001 58 T CB 0.217 69.152 68.868 0.113 0.000 0.932 58 T HN 0.498 nan 8.240 nan 0.000 0.524 59 L N 2.640 123.961 121.223 0.164 0.000 1.993 59 L HA 0.228 4.556 4.340 -0.019 0.000 0.206 59 L C 0.763 177.736 176.870 0.172 0.000 1.074 59 L CA 1.036 55.968 54.840 0.153 0.000 0.746 59 L CB -0.137 42.027 42.059 0.175 0.000 0.896 59 L HN 0.481 nan 8.230 nan 0.000 0.435 60 F N 0.830 120.820 119.950 0.066 0.000 2.469 60 F HA 0.538 5.053 4.527 -0.019 0.000 0.332 60 F C -0.208 175.630 175.800 0.063 0.000 1.103 60 F CA -1.112 56.910 58.000 0.037 0.000 0.979 60 F CB 0.977 39.989 39.000 0.019 0.000 1.137 60 F HN -0.211 nan 8.300 nan 0.000 0.463 61 K N 5.542 126.007 120.400 0.107 0.000 2.535 61 K HA 0.424 4.732 4.320 -0.019 0.000 0.251 61 K C -1.922 174.737 176.600 0.098 0.000 0.942 61 K CA -0.584 55.819 56.287 0.193 0.000 0.798 61 K CB 1.452 34.009 32.500 0.095 0.000 1.267 61 K HN 0.926 nan 8.250 nan 0.000 0.434 62 N N 1.644 120.489 118.700 0.242 0.000 3.020 62 N HA 0.095 4.824 4.740 -0.019 0.000 0.248 62 N C -1.765 173.859 175.510 0.190 0.000 1.480 62 N CA -0.724 52.452 53.050 0.210 0.000 0.874 62 N CB 1.492 40.166 38.487 0.312 0.000 1.433 62 N HN 0.486 nan 8.380 nan 0.000 0.530 63 Q N 0.312 120.214 119.800 0.170 0.000 2.431 63 Q HA 0.319 4.647 4.340 -0.019 0.000 0.249 63 Q C -1.073 174.930 176.000 0.004 0.000 1.025 63 Q CA 0.073 55.913 55.803 0.062 0.000 0.835 63 Q CB -0.063 28.663 28.738 -0.020 0.000 1.207 63 Q HN 0.970 nan 8.270 nan 0.000 0.490 64 H N 0.406 119.510 119.070 0.057 0.000 1.816 64 H HA 0.143 4.688 4.556 -0.019 0.000 0.117 64 H C -0.126 175.227 175.328 0.042 0.000 0.980 64 H CA 0.247 56.325 56.048 0.050 0.000 0.428 64 H CB 0.241 30.043 29.762 0.068 0.000 0.338 64 H HN 0.692 nan 8.280 nan 0.000 0.225 65 G N -0.522 108.373 108.800 0.158 0.000 2.322 65 G HA2 0.464 4.412 3.960 -0.019 0.000 0.295 65 G HA3 0.464 4.412 3.960 -0.019 0.000 0.295 65 G C -1.605 173.368 174.900 0.122 0.000 1.369 65 G CA 0.106 45.258 45.100 0.087 0.000 0.821 65 G HN 0.267 nan 8.290 nan 0.000 0.536 66 S N -1.782 113.968 115.700 0.083 0.000 2.607 66 S HA 0.845 5.303 4.470 -0.019 0.000 0.273 66 S C -1.868 172.876 174.600 0.241 0.000 1.148 66 S CA -0.532 57.761 58.200 0.155 0.000 0.833 66 S CB 1.696 64.948 63.200 0.087 0.000 1.130 66 S HN 1.073 nan 8.310 nan 0.000 0.470 67 L N 2.535 123.928 121.223 0.283 0.000 2.617 67 L HA 0.518 4.847 4.340 -0.019 0.000 0.259 67 L C -0.978 176.064 176.870 0.286 0.000 0.995 67 L CA -0.113 54.929 54.840 0.337 0.000 0.899 67 L CB 1.312 43.582 42.059 0.351 0.000 1.181 67 L HN 0.613 nan 8.230 nan 0.000 0.437 68 R N 2.615 123.291 120.500 0.292 0.000 2.589 68 R HA 0.709 5.038 4.340 -0.019 0.000 0.293 68 R C -1.156 175.405 176.300 0.435 0.000 0.963 68 R CA -0.599 55.708 56.100 0.345 0.000 0.905 68 R CB 2.428 32.936 30.300 0.346 0.000 1.144 68 R HN 0.365 nan 8.270 nan 0.000 0.459 69 L N 3.543 124.923 121.223 0.261 0.000 2.296 69 L HA 0.431 4.759 4.340 -0.019 0.000 0.286 69 L C -1.102 175.593 176.870 -0.293 0.000 1.023 69 L CA -1.099 53.763 54.840 0.036 0.000 0.812 69 L CB 1.113 43.183 42.059 0.019 0.000 1.223 69 L HN 0.479 nan 8.230 nan 0.000 0.421 70 L N 5.039 125.845 121.223 -0.695 0.000 2.367 70 L HA 0.229 4.558 4.340 -0.019 0.000 0.275 70 L C 0.136 176.687 176.870 -0.533 0.000 1.129 70 L CA 0.306 54.535 54.840 -1.019 0.000 0.839 70 L CB 1.179 42.563 42.059 -1.125 0.000 1.133 70 L HN 0.762 nan 8.230 nan 0.000 0.453 71 Q N 4.117 123.674 119.800 -0.406 0.000 2.369 71 Q HA -0.043 4.286 4.340 -0.019 0.000 0.295 71 Q C -0.121 175.658 176.000 -0.367 0.000 1.075 71 Q CA -0.005 55.633 55.803 -0.276 0.000 0.941 71 Q CB 0.232 28.868 28.738 -0.169 0.000 1.260 71 Q HN 0.632 nan 8.270 nan 0.000 0.417 72 R N 2.247 122.602 120.500 -0.243 0.000 2.421 72 R HA -0.008 4.321 4.340 -0.019 0.000 0.305 72 R C -0.258 175.953 176.300 -0.150 0.000 1.039 72 R CA -0.152 55.822 56.100 -0.210 0.000 1.003 72 R CB 0.144 30.406 30.300 -0.064 0.000 0.959 72 R HN 0.786 nan 8.270 nan 0.000 0.427 73 F N 2.810 122.779 119.950 0.031 0.000 2.064 73 F HA -0.465 4.052 4.527 -0.016 0.000 0.293 73 F C 2.210 178.035 175.800 0.041 0.000 1.086 73 F CA 2.512 60.544 58.000 0.052 0.000 1.242 73 F CB -0.599 38.460 39.000 0.097 0.000 0.970 73 F HN 0.725 nan 8.300 nan 0.000 0.494 74 N N 0.233 119.062 118.700 0.214 0.000 2.467 74 N HA -0.108 4.621 4.740 -0.019 0.000 0.184 74 N C 1.289 176.842 175.510 0.071 0.000 1.106 74 N CA 0.850 53.975 53.050 0.126 0.000 0.892 74 N CB -0.601 37.950 38.487 0.108 0.000 0.969 74 N HN 0.458 nan 8.380 nan 0.000 0.454 75 E N 1.407 121.636 120.200 0.048 0.000 2.035 75 E HA -0.240 4.098 4.350 -0.019 0.000 0.204 75 E C 1.075 177.697 176.600 0.037 0.000 1.025 75 E CA 2.271 58.688 56.400 0.027 0.000 0.835 75 E CB -0.114 29.586 29.700 0.000 0.000 0.764 75 E HN 0.638 nan 8.360 nan 0.000 0.457 76 D N -0.083 120.340 120.400 0.039 0.000 2.077 76 D HA -0.103 4.526 4.640 -0.019 0.000 0.193 76 D C 1.332 177.682 176.300 0.083 0.000 0.989 76 D CA 1.186 55.217 54.000 0.053 0.000 0.831 76 D CB -0.931 39.897 40.800 0.046 0.000 0.979 76 D HN 0.038 nan 8.370 nan 0.000 0.449 77 T N -1.033 113.556 114.554 0.057 0.000 2.944 77 T HA 0.213 4.551 4.350 -0.019 0.000 0.284 77 T C 0.321 175.032 174.700 0.019 0.000 1.010 77 T CA -0.626 61.487 62.100 0.022 0.000 1.025 77 T CB 1.444 70.183 68.868 -0.216 0.000 1.079 77 T HN -0.035 nan 8.240 nan 0.000 0.516 78 E N 0.943 121.156 120.200 0.021 0.000 2.474 78 E HA 0.121 4.460 4.350 -0.019 0.000 0.195 78 E C 1.151 177.736 176.600 -0.025 0.000 1.039 78 E CA 0.028 56.452 56.400 0.040 0.000 0.881 78 E CB 0.380 30.147 29.700 0.112 0.000 0.970 78 E HN 0.537 nan 8.360 nan 0.000 0.486 79 K N 0.171 120.468 120.400 -0.172 0.000 2.367 79 K HA 0.184 4.493 4.320 -0.019 0.000 0.194 79 K C 1.175 177.800 176.600 0.042 0.000 1.027 79 K CA 0.222 56.427 56.287 -0.136 0.000 1.075 79 K CB 0.816 33.107 32.500 -0.347 0.000 0.845 79 K HN 0.050 nan 8.250 nan 0.000 0.529 80 L N 0.523 121.778 121.223 0.054 0.000 3.289 80 L HA 0.173 4.502 4.340 -0.019 0.000 0.291 80 L C 0.562 177.492 176.870 0.100 0.000 1.279 80 L CA 0.086 54.991 54.840 0.109 0.000 1.025 80 L CB 0.613 42.791 42.059 0.198 0.000 1.413 80 L HN -0.019 nan 8.230 nan 0.000 0.593 81 E N 0.709 120.948 120.200 0.065 0.000 2.463 81 E HA -0.149 4.189 4.350 -0.019 0.000 0.201 81 E C 1.638 178.266 176.600 0.046 0.000 1.045 81 E CA 0.674 57.109 56.400 0.057 0.000 0.872 81 E CB 0.187 29.912 29.700 0.041 0.000 0.797 81 E HN 0.561 nan 8.360 nan 0.000 0.538 82 N N 0.487 119.211 118.700 0.041 0.000 2.054 82 N HA -0.181 4.548 4.740 -0.019 0.000 0.193 82 N C 1.477 177.022 175.510 0.058 0.000 1.066 82 N CA 1.063 54.135 53.050 0.038 0.000 0.853 82 N CB -0.873 37.637 38.487 0.038 0.000 1.048 82 N HN 0.177 nan 8.380 nan 0.000 0.431 83 L N 1.619 122.910 121.223 0.112 0.000 2.814 83 L HA 0.022 4.350 4.340 -0.019 0.000 0.248 83 L C 2.089 179.119 176.870 0.267 0.000 1.169 83 L CA 0.389 55.397 54.840 0.280 0.000 0.872 83 L CB -0.949 40.960 42.059 -0.250 0.000 1.029 83 L HN 0.247 nan 8.230 nan 0.000 0.452 84 R N -0.545 120.045 120.500 0.150 0.000 2.241 84 R HA -0.089 4.240 4.340 -0.019 0.000 0.224 84 R C -0.272 176.082 176.300 0.089 0.000 1.101 84 R CA 1.088 57.282 56.100 0.156 0.000 0.995 84 R CB -0.534 29.816 30.300 0.083 0.000 0.870 84 R HN 0.310 nan 8.270 nan 0.000 0.463 85 D N 0.139 120.507 120.400 -0.053 0.000 2.736 85 D HA 0.214 4.843 4.640 -0.019 0.000 0.293 85 D C -1.200 174.892 176.300 -0.347 0.000 1.241 85 D CA -0.203 53.689 54.000 -0.179 0.000 0.965 85 D CB 0.185 40.837 40.800 -0.247 0.000 0.992 85 D HN 0.102 nan 8.370 nan 0.000 0.510 86 Y N -0.089 120.249 120.300 0.062 0.000 2.337 86 Y HA 0.261 4.808 4.550 -0.006 0.000 0.318 86 Y C -0.354 175.654 175.900 0.179 0.000 1.258 86 Y CA -0.845 57.265 58.100 0.016 0.000 1.132 86 Y CB 1.208 39.710 38.460 0.070 0.000 1.307 86 Y HN -0.155 nan 8.280 nan 0.000 0.428 87 R N 1.405 121.981 120.500 0.127 0.000 2.711 87 R HA 0.789 5.117 4.340 -0.019 0.000 0.284 87 R C -1.353 174.970 176.300 0.039 0.000 0.968 87 R CA -1.262 54.844 56.100 0.011 0.000 0.924 87 R CB 2.650 32.924 30.300 -0.044 0.000 1.162 87 R HN 0.466 nan 8.270 nan 0.000 0.465 88 V N 3.894 123.813 119.914 0.009 0.000 2.417 88 V HA 0.435 4.544 4.120 -0.019 0.000 0.291 88 V C -0.796 175.361 176.094 0.105 0.000 1.024 88 V CA -0.754 61.642 62.300 0.160 0.000 0.861 88 V CB 1.714 33.661 31.823 0.207 0.000 0.985 88 V HN 0.473 nan 8.190 nan 0.000 0.436 89 L N 5.442 126.790 121.223 0.209 0.000 2.342 89 L HA 0.665 4.994 4.340 -0.019 0.000 0.271 89 L C -0.164 176.906 176.870 0.332 0.000 1.008 89 L CA 0.002 54.990 54.840 0.248 0.000 0.818 89 L CB 2.066 44.244 42.059 0.198 0.000 1.296 89 L HN 0.549 nan 8.230 nan 0.000 0.427 90 E N 2.276 122.710 120.200 0.390 0.000 2.234 90 E HA 0.303 4.641 4.350 -0.019 0.000 0.266 90 E C -1.974 174.810 176.600 0.307 0.000 0.877 90 E CA -0.567 56.015 56.400 0.304 0.000 0.758 90 E CB 2.707 32.522 29.700 0.191 0.000 1.170 90 E HN 0.446 nan 8.360 nan 0.000 0.415 91 Y N 2.122 122.492 120.300 0.116 0.000 2.332 91 Y HA 0.360 4.899 4.550 -0.019 0.000 0.325 91 Y C -1.503 174.442 175.900 0.075 0.000 1.054 91 Y CA -0.789 57.377 58.100 0.109 0.000 1.119 91 Y CB 0.859 39.400 38.460 0.134 0.000 1.168 91 Y HN 0.620 nan 8.280 nan 0.000 0.439 92 C N 4.841 123.756 119.300 -0.641 0.000 2.562 92 C HA 0.979 5.427 4.460 -0.019 0.000 0.332 92 C C -0.678 173.859 174.990 -0.755 0.000 1.201 92 C CA 0.386 59.028 59.018 -0.626 0.000 1.803 92 C CB 0.931 28.522 27.740 -0.249 0.000 2.328 92 C HN 1.074 nan 8.230 nan 0.000 0.500 93 S N 2.728 118.147 115.700 -0.468 0.000 2.643 93 S HA 0.622 5.081 4.470 -0.019 0.000 0.270 93 S C -1.935 172.609 174.600 -0.095 0.000 1.166 93 S CA -0.937 57.128 58.200 -0.224 0.000 0.815 93 S CB 1.229 64.337 63.200 -0.154 0.000 1.139 93 S HN 0.804 nan 8.310 nan 0.000 0.472 94 K N 0.468 120.860 120.400 -0.013 0.000 2.281 94 K HA 0.568 4.877 4.320 -0.019 0.000 0.242 94 K C -3.096 173.521 176.600 0.028 0.000 0.971 94 K CA -2.554 53.733 56.287 -0.000 0.000 0.834 94 K CB 1.375 33.875 32.500 -0.000 0.000 1.181 94 K HN 0.344 nan 8.250 nan 0.000 0.435 95 P HA -0.053 nan 4.420 nan 0.000 0.256 95 P C -1.051 176.275 177.300 0.044 0.000 1.173 95 P CA 0.768 63.886 63.100 0.030 0.000 0.768 95 P CB -0.384 31.327 31.700 0.018 0.000 0.758 96 N N -0.547 118.183 118.700 0.051 0.000 3.249 96 N HA -0.070 4.659 4.740 -0.019 0.000 0.247 96 N C -0.814 174.733 175.510 0.062 0.000 1.139 96 N CA 0.210 53.292 53.050 0.053 0.000 0.713 96 N CB -1.848 36.665 38.487 0.043 0.000 1.119 96 N HN 0.470 nan 8.380 nan 0.000 0.561 97 T N -1.646 112.952 114.554 0.074 0.000 2.908 97 T HA 0.720 5.058 4.350 -0.019 0.000 0.290 97 T C -0.719 174.035 174.700 0.090 0.000 1.034 97 T CA -0.858 61.293 62.100 0.086 0.000 1.010 97 T CB 2.700 71.637 68.868 0.115 0.000 1.068 97 T HN 0.089 nan 8.240 nan 0.000 0.481 98 L N 2.923 124.187 121.223 0.070 0.000 2.343 98 L HA 0.572 4.901 4.340 -0.019 0.000 0.278 98 L C -1.005 175.892 176.870 0.046 0.000 0.996 98 L CA -1.505 53.369 54.840 0.056 0.000 0.831 98 L CB 1.261 43.318 42.059 -0.004 0.000 1.232 98 L HN 0.762 nan 8.230 nan 0.000 0.413 99 L N 6.115 127.374 121.223 0.060 0.000 2.325 99 L HA 0.366 4.694 4.340 -0.019 0.000 0.284 99 L C -0.319 176.509 176.870 -0.071 0.000 1.089 99 L CA 0.181 55.002 54.840 -0.032 0.000 0.836 99 L CB 0.007 41.987 42.059 -0.133 0.000 1.184 99 L HN 0.565 nan 8.230 nan 0.000 0.444 100 L N 6.447 127.622 121.223 -0.080 0.000 2.517 100 L HA 0.067 4.396 4.340 -0.019 0.000 0.294 100 L C -1.744 175.040 176.870 -0.143 0.000 1.264 100 L CA -1.218 53.578 54.840 -0.074 0.000 0.839 100 L CB -0.305 41.755 42.059 0.003 0.000 1.098 100 L HN 0.559 nan 8.230 nan 0.000 0.525 101 P HA 0.154 nan 4.420 nan 0.000 0.276 101 P C -1.214 176.019 177.300 -0.112 0.000 1.235 101 P CA 0.154 63.218 63.100 -0.060 0.000 0.772 101 P CB 0.512 32.288 31.700 0.127 0.000 0.871 102 H N 0.238 119.130 119.070 -0.298 0.000 3.014 102 H HA 0.474 5.019 4.556 -0.018 0.000 0.337 102 H C -1.317 173.680 175.328 -0.552 0.000 1.320 102 H CA -0.944 54.803 56.048 -0.500 0.000 1.128 102 H CB 1.653 30.825 29.762 -0.984 0.000 1.862 102 H HN 0.600 nan 8.280 nan 0.000 0.536 103 H N 0.785 119.711 119.070 -0.241 0.000 2.622 103 H HA 0.554 5.099 4.556 -0.019 0.000 0.363 103 H C -1.397 173.677 175.328 -0.422 0.000 1.151 103 H CA -0.900 54.961 56.048 -0.312 0.000 1.184 103 H CB 2.300 31.918 29.762 -0.239 0.000 1.643 103 H HN 0.420 nan 8.280 nan 0.000 0.531 104 S N 0.730 116.378 115.700 -0.087 0.000 2.565 104 S HA 0.028 4.487 4.470 -0.019 0.000 0.290 104 S C 0.558 175.115 174.600 -0.071 0.000 1.150 104 S CA -0.519 57.616 58.200 -0.108 0.000 1.058 104 S CB 1.222 64.404 63.200 -0.030 0.000 1.032 104 S HN 0.822 nan 8.310 nan 0.000 0.510 105 D N 0.944 121.276 120.400 -0.113 0.000 2.234 105 D HA 0.017 4.645 4.640 -0.019 0.000 0.205 105 D C 0.263 176.386 176.300 -0.296 0.000 0.962 105 D CA 0.474 54.370 54.000 -0.172 0.000 0.855 105 D CB -0.158 40.572 40.800 -0.117 0.000 0.951 105 D HN 0.234 nan 8.370 nan 0.000 0.500 106 S N 0.042 115.588 115.700 -0.257 0.000 2.578 106 S HA 0.279 4.737 4.470 -0.019 0.000 0.283 106 S C -0.591 173.921 174.600 -0.146 0.000 1.195 106 S CA -0.823 57.190 58.200 -0.312 0.000 1.050 106 S CB 1.263 64.332 63.200 -0.218 0.000 1.012 106 S HN 0.034 nan 8.310 nan 0.000 0.511 107 D N 1.527 121.859 120.400 -0.112 0.000 2.383 107 D HA 0.326 4.955 4.640 -0.019 0.000 0.252 107 D C -0.279 176.029 176.300 0.013 0.000 1.166 107 D CA 0.273 54.284 54.000 0.019 0.000 0.879 107 D CB 0.344 41.200 40.800 0.093 0.000 1.164 107 D HN 0.257 nan 8.370 nan 0.000 0.462 108 L N 2.468 123.715 121.223 0.040 0.000 2.365 108 L HA 0.560 4.888 4.340 -0.019 0.000 0.267 108 L C -0.436 176.473 176.870 0.065 0.000 1.033 108 L CA -0.976 53.891 54.840 0.045 0.000 0.802 108 L CB 1.052 43.131 42.059 0.035 0.000 1.267 108 L HN 0.215 nan 8.230 nan 0.000 0.457 109 L N 1.578 122.863 121.223 0.103 0.000 2.441 109 L HA 0.513 4.842 4.340 -0.019 0.000 0.270 109 L C -1.424 175.493 176.870 0.077 0.000 0.973 109 L CA -0.536 54.376 54.840 0.120 0.000 0.842 109 L CB 2.107 44.321 42.059 0.257 0.000 1.239 109 L HN 0.248 nan 8.230 nan 0.000 0.406 110 V N 5.362 125.279 119.914 0.004 0.000 2.448 110 V HA 0.494 4.603 4.120 -0.019 0.000 0.295 110 V C -0.536 175.561 176.094 0.005 0.000 1.025 110 V CA -0.654 61.646 62.300 -0.001 0.000 0.859 110 V CB 1.923 33.707 31.823 -0.065 0.000 0.988 110 V HN 0.399 nan 8.190 nan 0.000 0.431 111 L N 5.723 126.968 121.223 0.036 0.000 2.356 111 L HA 0.538 4.867 4.340 -0.019 0.000 0.277 111 L C -0.051 176.841 176.870 0.036 0.000 0.996 111 L CA -0.634 54.221 54.840 0.024 0.000 0.822 111 L CB 1.942 44.016 42.059 0.025 0.000 1.256 111 L HN 0.556 nan 8.230 nan 0.000 0.413 112 V N 2.448 122.376 119.914 0.022 0.000 2.339 112 V HA 0.269 4.378 4.120 -0.019 0.000 0.261 112 V C 1.070 177.175 176.094 0.017 0.000 1.058 112 V CA -0.373 61.944 62.300 0.028 0.000 0.897 112 V CB 0.115 31.954 31.823 0.027 0.000 1.052 112 V HN 0.627 nan 8.190 nan 0.000 0.480 113 L N 3.868 125.103 121.223 0.020 0.000 2.660 113 L HA 0.305 4.633 4.340 -0.019 0.000 0.238 113 L C 0.571 177.440 176.870 -0.001 0.000 1.161 113 L CA 0.340 55.186 54.840 0.010 0.000 0.937 113 L CB -0.912 41.156 42.059 0.014 0.000 1.122 113 L HN 1.103 nan 8.230 nan 0.000 0.435 114 E N -1.934 118.267 120.200 0.001 0.000 4.917 114 E HA 0.424 4.763 4.350 -0.019 0.000 0.379 114 E C -0.490 176.109 176.600 -0.002 0.000 1.088 114 E CA -0.071 56.326 56.400 -0.004 0.000 0.774 114 E CB -0.748 28.944 29.700 -0.013 0.000 1.116 114 E HN 0.073 nan 8.360 nan 0.000 0.628 115 G N 1.908 110.710 108.800 0.004 0.000 2.369 115 G HA2 0.329 4.278 3.960 -0.019 0.000 0.293 115 G HA3 0.329 4.278 3.960 -0.019 0.000 0.293 115 G C -1.920 172.990 174.900 0.018 0.000 1.301 115 G CA -0.381 44.724 45.100 0.009 0.000 0.913 115 G HN 0.758 nan 8.290 nan 0.000 0.540 116 Q N -0.236 119.579 119.800 0.025 0.000 2.454 116 Q HA 0.728 5.056 4.340 -0.019 0.000 0.255 116 Q C -0.226 175.800 176.000 0.043 0.000 1.034 116 Q CA -0.292 55.529 55.803 0.030 0.000 0.736 116 Q CB 1.165 29.919 28.738 0.026 0.000 1.210 116 Q HN 1.619 nan 8.270 nan 0.000 0.500 117 A N 3.749 126.598 122.820 0.047 0.000 2.282 117 A HA 0.856 5.165 4.320 -0.019 0.000 0.324 117 A C -0.602 177.019 177.584 0.061 0.000 1.119 117 A CA -0.742 51.332 52.037 0.061 0.000 0.880 117 A CB 1.070 20.115 19.000 0.076 0.000 1.294 117 A HN 0.641 nan 8.150 nan 0.000 0.493 118 I N 1.434 122.048 120.570 0.072 0.000 2.503 118 I HA 0.288 4.446 4.170 -0.019 0.000 0.282 118 I C -1.074 175.088 176.117 0.075 0.000 1.059 118 I CA -0.124 61.221 61.300 0.075 0.000 1.081 118 I CB 1.014 39.061 38.000 0.078 0.000 1.210 118 I HN 0.598 nan 8.210 nan 0.000 0.450 119 L N 8.495 129.761 121.223 0.073 0.000 2.331 119 L HA 0.784 5.113 4.340 -0.019 0.000 0.275 119 L C -0.847 176.022 176.870 -0.002 0.000 1.022 119 L CA -0.319 54.545 54.840 0.041 0.000 0.812 119 L CB 1.844 43.915 42.059 0.020 0.000 1.257 119 L HN 0.269 nan 8.230 nan 0.000 0.435 120 V N 4.716 124.555 119.914 -0.124 0.000 2.524 120 V HA 0.453 4.562 4.120 -0.019 0.000 0.297 120 V C -0.554 175.359 176.094 -0.301 0.000 1.035 120 V CA -0.720 61.418 62.300 -0.271 0.000 0.867 120 V CB 1.142 32.698 31.823 -0.444 0.000 1.004 120 V HN 0.691 nan 8.190 nan 0.000 0.426 121 L N 3.634 124.774 121.223 -0.138 0.000 2.309 121 L HA 0.926 5.255 4.340 -0.019 0.000 0.282 121 L C -0.327 176.499 176.870 -0.074 0.000 1.036 121 L CA -0.806 54.004 54.840 -0.051 0.000 0.806 121 L CB 1.724 43.810 42.059 0.045 0.000 1.220 121 L HN 0.404 nan 8.230 nan 0.000 0.429 122 V N 2.591 122.486 119.914 -0.030 0.000 2.588 122 V HA 0.515 4.624 4.120 -0.019 0.000 0.304 122 V C -0.524 175.592 176.094 0.036 0.000 1.042 122 V CA -0.266 62.036 62.300 0.004 0.000 0.877 122 V CB 1.933 33.773 31.823 0.029 0.000 0.996 122 V HN 1.114 nan 8.190 nan 0.000 0.425 123 N N 6.034 124.752 118.700 0.030 0.000 3.084 123 N HA 0.693 5.422 4.740 -0.019 0.000 0.336 123 N C -2.102 173.429 175.510 0.035 0.000 1.391 123 N CA -0.670 52.398 53.050 0.030 0.000 0.712 123 N CB -0.064 38.435 38.487 0.020 0.000 1.248 123 N HN 0.303 nan 8.380 nan 0.000 0.545 124 P HA 0.230 nan 4.420 nan 0.000 0.221 124 P C -0.807 176.508 177.300 0.026 0.000 1.152 124 P CA 0.980 64.098 63.100 0.029 0.000 0.851 124 P CB 0.354 32.068 31.700 0.023 0.000 0.833 125 D N 0.249 120.660 120.400 0.019 0.000 2.517 125 D HA 0.466 5.095 4.640 -0.019 0.000 0.301 125 D C 0.407 176.713 176.300 0.010 0.000 1.202 125 D CA 0.281 54.289 54.000 0.015 0.000 0.910 125 D CB 0.898 41.705 40.800 0.012 0.000 1.021 125 D HN 0.096 nan 8.370 nan 0.000 0.499 126 G N 1.166 109.974 108.800 0.013 0.000 2.462 126 G HA2 -0.101 3.848 3.960 -0.019 0.000 0.685 126 G HA3 -0.101 3.848 3.960 -0.019 0.000 0.685 126 G C -0.946 173.956 174.900 0.003 0.000 1.295 126 G CA -1.053 44.050 45.100 0.004 0.000 0.941 126 G HN 0.379 nan 8.290 nan 0.000 0.554 127 R N -0.317 120.174 120.500 -0.015 0.000 2.892 127 R HA 0.640 4.969 4.340 -0.019 0.000 0.265 127 R C -1.686 174.563 176.300 -0.085 0.000 1.025 127 R CA -0.799 55.280 56.100 -0.034 0.000 0.982 127 R CB 1.874 32.167 30.300 -0.012 0.000 1.185 127 R HN 0.539 nan 8.270 nan 0.000 0.484 128 D N 0.194 120.512 120.400 -0.137 0.000 2.362 128 D HA 0.367 4.996 4.640 -0.019 0.000 0.247 128 D C -1.463 174.598 176.300 -0.399 0.000 1.050 128 D CA -0.023 53.822 54.000 -0.260 0.000 0.839 128 D CB 2.147 42.831 40.800 -0.193 0.000 1.283 128 D HN 0.459 nan 8.370 nan 0.000 0.477 129 T N 2.391 116.602 114.554 -0.572 0.000 2.934 129 T HA 0.460 4.799 4.350 -0.019 0.000 0.328 129 T C -0.981 173.420 174.700 -0.498 0.000 1.068 129 T CA -0.696 61.141 62.100 -0.439 0.000 1.018 129 T CB -0.033 68.723 68.868 -0.185 0.000 1.009 129 T HN 0.164 nan 8.240 nan 0.000 0.471 130 Y N 0.649 120.934 120.300 -0.026 0.000 2.391 130 Y HA 0.582 5.121 4.550 -0.018 0.000 0.341 130 Y C 0.115 176.007 175.900 -0.014 0.000 0.965 130 Y CA -1.897 56.192 58.100 -0.019 0.000 1.067 130 Y CB 1.279 39.725 38.460 -0.023 0.000 1.199 130 Y HN 0.369 nan 8.280 nan 0.000 0.450 131 K N 4.695 125.181 120.400 0.144 0.000 2.312 131 K HA 0.375 4.684 4.320 -0.019 0.000 0.287 131 K C -1.356 175.291 176.600 0.077 0.000 1.062 131 K CA 0.016 56.356 56.287 0.089 0.000 0.934 131 K CB 0.249 32.786 32.500 0.062 0.000 1.027 131 K HN 0.909 nan 8.250 nan 0.000 0.478 132 L N 2.828 124.087 121.223 0.059 0.000 2.399 132 L HA 0.393 4.722 4.340 -0.019 0.000 0.265 132 L C -0.091 176.795 176.870 0.028 0.000 1.089 132 L CA -0.533 54.327 54.840 0.033 0.000 0.802 132 L CB 1.174 43.244 42.059 0.019 0.000 1.180 132 L HN 0.720 nan 8.230 nan 0.000 0.454 133 D N -0.897 119.511 120.400 0.014 0.000 2.655 133 D HA 0.137 4.766 4.640 -0.019 0.000 0.229 133 D C -1.142 175.161 176.300 0.004 0.000 1.229 133 D CA -0.517 53.490 54.000 0.011 0.000 0.807 133 D CB 1.548 42.353 40.800 0.009 0.000 1.514 133 D HN 0.244 nan 8.370 nan 0.000 0.444 134 Q N 1.210 121.013 119.800 0.004 0.000 2.955 134 Q HA 0.165 4.494 4.340 -0.019 0.000 0.361 134 Q C 1.056 177.053 176.000 -0.005 0.000 1.060 134 Q CA 1.890 57.693 55.803 0.000 0.000 1.177 134 Q CB 0.210 28.948 28.738 -0.001 0.000 0.991 134 Q HN 0.852 nan 8.270 nan 0.000 0.414 135 G N 4.025 112.820 108.800 -0.007 0.000 3.206 135 G HA2 -0.290 3.658 3.960 -0.019 0.000 0.217 135 G HA3 -0.290 3.658 3.960 -0.019 0.000 0.217 135 G C -0.246 174.643 174.900 -0.020 0.000 1.350 135 G CA -0.022 45.069 45.100 -0.015 0.000 0.836 135 G HN 0.644 nan 8.290 nan 0.000 0.548 136 D N 2.712 123.100 120.400 -0.020 0.000 3.167 136 D HA 0.424 5.053 4.640 -0.019 0.000 0.232 136 D C 0.562 176.839 176.300 -0.037 0.000 1.231 136 D CA 1.526 55.507 54.000 -0.032 0.000 0.845 136 D CB 0.328 41.111 40.800 -0.028 0.000 1.157 136 D HN 0.976 nan 8.370 nan 0.000 0.576 137 A N 3.332 126.122 122.820 -0.050 0.000 2.342 137 A HA 0.759 5.068 4.320 -0.019 0.000 0.323 137 A C -0.410 177.127 177.584 -0.079 0.000 1.125 137 A CA -0.679 51.328 52.037 -0.050 0.000 0.785 137 A CB 1.093 20.069 19.000 -0.040 0.000 1.221 137 A HN 0.571 nan 8.150 nan 0.000 0.463 138 I N 0.833 121.352 120.570 -0.085 0.000 2.969 138 I HA 0.428 4.587 4.170 -0.019 0.000 0.307 138 I C -0.630 175.435 176.117 -0.087 0.000 1.149 138 I CA -0.820 60.407 61.300 -0.123 0.000 1.008 138 I CB 2.077 39.964 38.000 -0.188 0.000 1.232 138 I HN 0.611 nan 8.210 nan 0.000 0.435 139 K N 7.191 127.540 120.400 -0.085 0.000 2.234 139 K HA 0.456 4.765 4.320 -0.019 0.000 0.277 139 K C -1.437 175.132 176.600 -0.053 0.000 1.038 139 K CA -0.365 55.898 56.287 -0.041 0.000 0.888 139 K CB 1.155 33.645 32.500 -0.018 0.000 1.091 139 K HN 0.623 nan 8.250 nan 0.000 0.467 140 I N 5.868 126.413 120.570 -0.041 0.000 2.563 140 I HA 0.070 4.228 4.170 -0.019 0.000 0.276 140 I C -0.287 175.848 176.117 0.029 0.000 1.074 140 I CA -0.532 60.743 61.300 -0.041 0.000 1.124 140 I CB 1.116 39.006 38.000 -0.182 0.000 1.225 140 I HN 0.646 nan 8.210 nan 0.000 0.482 141 Q N 6.857 126.686 119.800 0.048 0.000 2.314 141 Q HA 0.499 4.827 4.340 -0.019 0.000 0.258 141 Q C 0.183 176.226 176.000 0.072 0.000 0.954 141 Q CA -0.375 55.468 55.803 0.067 0.000 0.890 141 Q CB 1.542 30.319 28.738 0.064 0.000 1.210 141 Q HN 0.718 nan 8.270 nan 0.000 0.410 142 A N 2.742 125.603 122.820 0.068 0.000 2.587 142 A HA 0.129 4.437 4.320 -0.019 0.000 0.243 142 A C 1.400 178.982 177.584 -0.003 0.000 0.998 142 A CA 1.205 53.257 52.037 0.025 0.000 0.872 142 A CB -1.215 17.843 19.000 0.097 0.000 0.859 142 A HN 1.843 nan 8.150 nan 0.000 0.458 143 G N 1.689 110.448 108.800 -0.068 0.000 2.396 143 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.242 143 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.242 143 G C 0.733 175.553 174.900 -0.133 0.000 1.069 143 G CA 1.046 46.030 45.100 -0.194 0.000 0.633 143 G HN 1.870 nan 8.290 nan 0.000 0.517 144 T N 4.092 118.652 114.554 0.011 0.000 2.906 144 T HA 0.417 4.756 4.350 -0.019 0.000 0.329 144 T C -2.376 172.400 174.700 0.126 0.000 1.091 144 T CA 0.487 62.632 62.100 0.074 0.000 1.127 144 T CB 1.239 70.189 68.868 0.137 0.000 1.035 144 T HN 0.291 nan 8.240 nan 0.000 0.547 145 P HA 0.487 nan 4.420 nan 0.000 0.301 145 P C -1.036 176.333 177.300 0.116 0.000 1.338 145 P CA -0.566 62.602 63.100 0.113 0.000 0.834 145 P CB 0.487 32.275 31.700 0.147 0.000 0.967 146 F N 2.622 122.601 119.950 0.048 0.000 2.599 146 F HA 0.801 5.315 4.527 -0.021 0.000 0.311 146 F C -1.768 174.002 175.800 -0.049 0.000 1.076 146 F CA -1.794 56.159 58.000 -0.078 0.000 0.937 146 F CB 1.450 40.407 39.000 -0.072 0.000 1.282 146 F HN 0.294 nan 8.300 nan 0.000 0.460 147 Y N 3.050 123.495 120.300 0.241 0.000 2.401 147 Y HA 0.761 5.300 4.550 -0.018 0.000 0.330 147 Y C -1.699 174.277 175.900 0.127 0.000 1.071 147 Y CA -1.937 56.222 58.100 0.098 0.000 1.049 147 Y CB 0.994 39.446 38.460 -0.014 0.000 1.239 147 Y HN 0.951 nan 8.280 nan 0.000 0.437 148 L N 2.181 123.560 121.223 0.260 0.000 2.256 148 L HA 0.997 5.326 4.340 -0.019 0.000 0.261 148 L C -1.212 175.769 176.870 0.186 0.000 1.022 148 L CA -1.271 53.677 54.840 0.179 0.000 0.828 148 L CB 1.840 43.967 42.059 0.113 0.000 1.374 148 L HN 0.660 nan 8.230 nan 0.000 0.436 149 I N -0.439 120.225 120.570 0.157 0.000 3.279 149 I HA 0.462 4.620 4.170 -0.019 0.000 0.315 149 I C -1.186 175.004 176.117 0.123 0.000 1.225 149 I CA -0.468 60.916 61.300 0.139 0.000 0.947 149 I CB 2.325 40.396 38.000 0.118 0.000 1.293 149 I HN 0.743 nan 8.210 nan 0.000 0.468 150 N N 2.384 121.145 118.700 0.102 0.000 2.442 150 N HA 0.578 5.306 4.740 -0.019 0.000 0.274 150 N C -2.865 172.680 175.510 0.059 0.000 1.002 150 N CA -1.412 51.685 53.050 0.078 0.000 0.910 150 N CB 2.103 40.630 38.487 0.068 0.000 1.244 150 N HN 0.182 nan 8.380 nan 0.000 0.492 151 P HA 0.318 nan 4.420 nan 0.000 0.292 151 P C -0.305 177.013 177.300 0.031 0.000 1.300 151 P CA -0.388 62.737 63.100 0.041 0.000 0.900 151 P CB 1.214 32.938 31.700 0.041 0.000 1.139 152 D N 0.129 120.546 120.400 0.028 0.000 7.473 152 D HA -0.314 4.315 4.640 -0.019 0.000 0.210 152 D C 0.643 176.954 176.300 0.018 0.000 2.038 152 D CA 1.804 55.818 54.000 0.022 0.000 0.668 152 D CB -1.613 39.200 40.800 0.021 0.000 0.663 152 D HN 0.459 nan 8.370 nan 0.000 0.943 153 N N 1.308 120.018 118.700 0.018 0.000 2.598 153 N HA -0.050 4.679 4.740 -0.019 0.000 0.300 153 N C 0.336 175.852 175.510 0.010 0.000 1.224 153 N CA 0.688 53.746 53.050 0.013 0.000 1.125 153 N CB -0.762 37.732 38.487 0.011 0.000 1.468 153 N HN 0.183 nan 8.380 nan 0.000 0.504 154 N N -0.147 118.558 118.700 0.009 0.000 2.418 154 N HA -0.356 4.372 4.740 -0.019 0.000 0.231 154 N C -0.233 175.279 175.510 0.003 0.000 0.707 154 N CA 2.220 55.273 53.050 0.005 0.000 2.572 154 N CB -0.446 38.043 38.487 0.003 0.000 0.841 154 N HN 0.682 nan 8.380 nan 0.000 0.509 155 Q N -0.136 119.664 119.800 0.001 0.000 2.486 155 Q HA 0.341 4.670 4.340 -0.019 0.000 0.274 155 Q C -0.783 175.213 176.000 -0.008 0.000 1.076 155 Q CA -0.844 54.956 55.803 -0.006 0.000 0.872 155 Q CB 0.868 29.600 28.738 -0.010 0.000 1.383 155 Q HN 0.254 nan 8.270 nan 0.000 0.478 156 N N 0.731 119.419 118.700 -0.020 0.000 2.267 156 N HA 0.037 4.766 4.740 -0.019 0.000 0.226 156 N C -0.577 174.913 175.510 -0.033 0.000 1.314 156 N CA 0.413 53.441 53.050 -0.036 0.000 0.887 156 N CB 0.340 38.793 38.487 -0.056 0.000 1.120 156 N HN 0.337 nan 8.380 nan 0.000 0.440 157 L N 0.531 121.720 121.223 -0.056 0.000 2.372 157 L HA 0.414 4.743 4.340 -0.019 0.000 0.274 157 L C -0.512 176.300 176.870 -0.095 0.000 0.988 157 L CA -0.522 54.294 54.840 -0.040 0.000 0.833 157 L CB 1.173 43.236 42.059 0.008 0.000 1.236 157 L HN 0.389 nan 8.230 nan 0.000 0.410 158 R N 5.268 125.736 120.500 -0.053 0.000 2.338 158 R HA 0.630 4.959 4.340 -0.019 0.000 0.317 158 R C -1.102 175.208 176.300 0.017 0.000 0.968 158 R CA -0.570 55.496 56.100 -0.057 0.000 0.849 158 R CB 1.174 31.446 30.300 -0.047 0.000 1.128 158 R HN 0.602 nan 8.270 nan 0.000 0.448 159 I N 4.754 125.371 120.570 0.077 0.000 2.493 159 I HA 0.295 4.453 4.170 -0.019 0.000 0.298 159 I C -0.853 175.357 176.117 0.154 0.000 0.998 159 I CA -0.988 60.403 61.300 0.151 0.000 1.137 159 I CB 1.920 40.091 38.000 0.284 0.000 1.310 159 I HN 0.496 nan 8.210 nan 0.000 0.445 160 L N 7.001 128.300 121.223 0.127 0.000 2.305 160 L HA 0.421 4.750 4.340 -0.019 0.000 0.284 160 L C -0.770 176.193 176.870 0.156 0.000 1.013 160 L CA -0.223 54.705 54.840 0.148 0.000 0.819 160 L CB 0.909 43.037 42.059 0.114 0.000 1.227 160 L HN 0.424 nan 8.230 nan 0.000 0.417 161 K N 5.001 125.522 120.400 0.201 0.000 2.244 161 K HA 0.458 4.767 4.320 -0.019 0.000 0.260 161 K C -1.423 175.341 176.600 0.273 0.000 0.951 161 K CA -0.279 56.124 56.287 0.193 0.000 0.826 161 K CB 1.679 34.283 32.500 0.173 0.000 1.108 161 K HN 0.364 nan 8.250 nan 0.000 0.433 162 F N 2.325 122.317 119.950 0.070 0.000 2.411 162 F HA 0.533 5.047 4.527 -0.021 0.000 0.352 162 F C -0.512 175.344 175.800 0.093 0.000 1.123 162 F CA -0.978 57.070 58.000 0.079 0.000 1.044 162 F CB 0.981 40.008 39.000 0.044 0.000 1.135 162 F HN 0.580 nan 8.300 nan 0.000 0.461 163 A N 6.518 129.185 122.820 -0.254 0.000 2.292 163 A HA 0.742 5.050 4.320 -0.019 0.000 0.319 163 A C -1.092 176.303 177.584 -0.314 0.000 1.206 163 A CA -0.475 51.440 52.037 -0.203 0.000 0.835 163 A CB 0.311 19.245 19.000 -0.110 0.000 1.164 163 A HN 0.617 nan 8.150 nan 0.000 0.505 164 I N 2.584 123.072 120.570 -0.137 0.000 2.464 164 I HA 0.251 4.409 4.170 -0.019 0.000 0.277 164 I C 0.744 176.809 176.117 -0.086 0.000 1.040 164 I CA 0.083 61.364 61.300 -0.031 0.000 1.153 164 I CB 1.779 39.852 38.000 0.121 0.000 1.274 164 I HN 0.685 nan 8.210 nan 0.000 0.469 165 T N 2.229 116.692 114.554 -0.152 0.000 2.909 165 T HA 0.548 4.887 4.350 -0.019 0.000 0.289 165 T C 0.404 175.036 174.700 -0.113 0.000 1.005 165 T CA -0.117 61.845 62.100 -0.229 0.000 1.084 165 T CB 1.107 69.872 68.868 -0.172 0.000 0.975 165 T HN 0.500 nan 8.240 nan 0.000 0.509 166 F N 0.628 120.542 119.950 -0.061 0.000 2.885 166 F HA 0.278 4.794 4.527 -0.018 0.000 0.389 166 F C 1.624 177.403 175.800 -0.035 0.000 0.904 166 F CA -0.636 57.331 58.000 -0.055 0.000 1.047 166 F CB -0.481 38.487 39.000 -0.053 0.000 1.113 166 F HN 0.562 nan 8.300 nan 0.000 0.579 167 R N 1.726 122.243 120.500 0.027 0.000 2.057 167 R HA 0.119 4.448 4.340 -0.019 0.000 0.229 167 R C 0.842 177.168 176.300 0.043 0.000 1.136 167 R CA 1.440 57.594 56.100 0.091 0.000 0.952 167 R CB -0.543 29.819 30.300 0.103 0.000 0.848 167 R HN 0.258 nan 8.270 nan 0.000 0.430 168 R N 1.473 121.968 120.500 -0.010 0.000 2.402 168 R HA 0.363 4.692 4.340 -0.019 0.000 0.290 168 R C -2.563 173.719 176.300 -0.030 0.000 1.321 168 R CA -2.803 53.291 56.100 -0.010 0.000 1.283 168 R CB 1.018 31.312 30.300 -0.011 0.000 1.111 168 R HN 0.102 nan 8.270 nan 0.000 0.578 169 P HA -0.035 nan 4.420 nan 0.000 0.261 169 P C 0.704 177.977 177.300 -0.045 0.000 1.165 169 P CA 1.547 64.624 63.100 -0.038 0.000 0.759 169 P CB 0.855 32.538 31.700 -0.028 0.000 0.772 170 G N 2.410 111.169 108.800 -0.068 0.000 2.498 170 G HA2 -0.261 3.688 3.960 -0.019 0.000 0.229 170 G HA3 -0.261 3.688 3.960 -0.019 0.000 0.229 170 G C 0.181 175.053 174.900 -0.046 0.000 1.156 170 G CA 0.359 45.436 45.100 -0.038 0.000 0.680 170 G HN 0.654 nan 8.290 nan 0.000 0.512 171 T N 1.508 116.032 114.554 -0.050 0.000 2.793 171 T HA 0.430 4.769 4.350 -0.019 0.000 0.289 171 T C 0.049 174.710 174.700 -0.067 0.000 0.956 171 T CA 0.448 62.520 62.100 -0.048 0.000 1.177 171 T CB 2.302 71.150 68.868 -0.034 0.000 0.897 171 T HN 0.887 nan 8.240 nan 0.000 0.533 172 V N 3.421 123.305 119.914 -0.051 0.000 2.435 172 V HA 0.577 4.685 4.120 -0.019 0.000 0.290 172 V C -0.382 175.699 176.094 -0.022 0.000 1.030 172 V CA -0.505 61.766 62.300 -0.050 0.000 0.881 172 V CB 1.704 33.504 31.823 -0.038 0.000 0.983 172 V HN 0.990 nan 8.190 nan 0.000 0.445 173 E N 3.224 123.412 120.200 -0.020 0.000 2.321 173 E HA 0.445 4.783 4.350 -0.019 0.000 0.281 173 E C -2.052 174.554 176.600 0.010 0.000 0.910 173 E CA -0.553 55.861 56.400 0.024 0.000 0.770 173 E CB 1.896 31.633 29.700 0.061 0.000 1.225 173 E HN 0.800 nan 8.360 nan 0.000 0.417 174 D N 2.993 123.361 120.400 -0.054 0.000 2.425 174 D HA 0.282 4.910 4.640 -0.019 0.000 0.240 174 D C -1.047 175.183 176.300 -0.117 0.000 1.080 174 D CA -0.481 53.302 54.000 -0.361 0.000 0.836 174 D CB 0.628 40.861 40.800 -0.944 0.000 1.125 174 D HN 0.121 nan 8.370 nan 0.000 0.525 175 F N 2.317 121.967 119.950 -0.500 0.000 2.404 175 F HA 0.322 4.837 4.527 -0.020 0.000 0.359 175 F C 0.015 175.762 175.800 -0.090 0.000 1.134 175 F CA -1.410 56.440 58.000 -0.251 0.000 1.160 175 F CB -0.508 38.206 39.000 -0.475 0.000 1.186 175 F HN 0.192 nan 8.300 nan 0.000 0.526 176 F N 3.315 123.386 119.950 0.202 0.000 2.427 176 F HA 0.178 4.694 4.527 -0.018 0.000 0.352 176 F C 1.598 177.506 175.800 0.181 0.000 1.100 176 F CA -0.810 57.306 58.000 0.193 0.000 1.191 176 F CB 0.381 39.463 39.000 0.137 0.000 1.128 176 F HN 0.419 nan 8.300 nan 0.000 0.533 177 L N 1.160 122.538 121.223 0.258 0.000 2.021 177 L HA -0.215 4.114 4.340 -0.019 0.000 0.215 177 L C 1.445 178.246 176.870 -0.115 0.000 1.074 177 L CA 1.912 56.754 54.840 0.004 0.000 0.760 177 L CB -0.297 41.779 42.059 0.028 0.000 0.889 177 L HN 0.811 nan 8.230 nan 0.000 0.433 178 S N -1.845 113.860 115.700 0.009 0.000 2.718 178 S HA 0.403 4.862 4.470 -0.019 0.000 0.292 178 S C -0.104 174.497 174.600 0.002 0.000 1.125 178 S CA -0.735 57.453 58.200 -0.021 0.000 1.013 178 S CB 1.706 64.902 63.200 -0.007 0.000 1.192 178 S HN 0.197 nan 8.310 nan 0.000 0.535 179 S N 0.952 116.640 115.700 -0.019 0.000 2.475 179 S HA 0.721 5.179 4.470 -0.019 0.000 0.298 179 S C -0.104 174.487 174.600 -0.016 0.000 1.119 179 S CA -0.669 57.519 58.200 -0.019 0.000 1.085 179 S CB 1.188 64.372 63.200 -0.027 0.000 1.028 179 S HN 1.035 nan 8.310 nan 0.000 0.489 180 T N -0.605 113.937 114.554 -0.019 0.000 2.901 180 T HA 0.536 4.875 4.350 -0.019 0.000 0.293 180 T C 0.885 175.562 174.700 -0.039 0.000 1.084 180 T CA -0.800 61.292 62.100 -0.013 0.000 1.008 180 T CB 1.410 70.293 68.868 0.024 0.000 1.170 180 T HN 0.312 nan 8.240 nan 0.000 0.509 181 K N 1.091 121.462 120.400 -0.049 0.000 2.031 181 K HA -0.213 4.096 4.320 -0.019 0.000 0.228 181 K C 1.740 178.297 176.600 -0.071 0.000 1.050 181 K CA 2.541 58.788 56.287 -0.067 0.000 0.980 181 K CB -0.161 32.287 32.500 -0.086 0.000 0.738 181 K HN 0.729 nan 8.250 nan 0.000 0.451 182 R N -0.127 120.317 120.500 -0.095 0.000 2.700 182 R HA 0.276 4.605 4.340 -0.019 0.000 0.377 182 R C -0.804 175.451 176.300 -0.075 0.000 1.130 182 R CA -0.077 55.973 56.100 -0.083 0.000 1.055 182 R CB -0.140 30.102 30.300 -0.096 0.000 1.387 182 R HN 0.177 nan 8.270 nan 0.000 0.580 183 L N 1.603 122.787 121.223 -0.066 0.000 2.722 183 L HA 0.264 4.593 4.340 -0.019 0.000 0.244 183 L C -2.405 174.443 176.870 -0.038 0.000 1.023 183 L CA -1.177 53.630 54.840 -0.055 0.000 0.988 183 L CB 2.293 44.308 42.059 -0.073 0.000 1.245 183 L HN -0.023 nan 8.230 nan 0.000 0.508 184 P HA 0.009 nan 4.420 nan 0.000 0.314 184 P C 0.143 177.443 177.300 0.001 0.000 1.376 184 P CA 0.067 63.157 63.100 -0.015 0.000 0.821 184 P CB 0.387 32.081 31.700 -0.011 0.000 1.691 185 S N -2.599 113.099 115.700 -0.004 0.000 2.745 185 S HA 0.398 4.857 4.470 -0.019 0.000 0.292 185 S C 0.820 175.447 174.600 0.045 0.000 1.127 185 S CA -0.394 57.796 58.200 -0.015 0.000 1.007 185 S CB -0.134 62.999 63.200 -0.112 0.000 1.165 185 S HN 0.445 nan 8.310 nan 0.000 0.544 186 Y N 0.113 120.442 120.300 0.049 0.000 2.441 186 Y HA 0.435 4.975 4.550 -0.017 0.000 0.288 186 Y C 1.570 177.450 175.900 -0.032 0.000 1.118 186 Y CA 0.420 58.516 58.100 -0.006 0.000 1.215 186 Y CB -0.820 37.677 38.460 0.061 0.000 1.118 186 Y HN 0.433 nan 8.280 nan 0.000 0.547 187 L N 1.200 122.425 121.223 0.003 0.000 2.450 187 L HA -0.123 4.206 4.340 -0.019 0.000 0.224 187 L C 2.151 179.179 176.870 0.263 0.000 1.149 187 L CA 1.604 56.576 54.840 0.219 0.000 0.816 187 L CB -0.462 41.624 42.059 0.045 0.000 0.932 187 L HN 0.553 nan 8.230 nan 0.000 0.449 188 S N -1.290 114.484 115.700 0.123 0.000 2.540 188 S HA 0.187 4.646 4.470 -0.019 0.000 0.218 188 S C 1.792 176.468 174.600 0.127 0.000 0.977 188 S CA 0.240 58.535 58.200 0.158 0.000 0.918 188 S CB 0.482 63.727 63.200 0.075 0.000 0.806 188 S HN 0.261 nan 8.310 nan 0.000 0.496 189 A N 1.049 123.870 122.820 0.001 0.000 1.930 189 A HA 0.341 4.649 4.320 -0.019 0.000 0.215 189 A C 0.595 178.137 177.584 -0.070 0.000 1.176 189 A CA 0.372 52.345 52.037 -0.107 0.000 0.632 189 A CB -0.589 18.272 19.000 -0.232 0.000 0.819 189 A HN 0.590 nan 8.150 nan 0.000 0.445 190 F N -0.633 119.386 119.950 0.115 0.000 2.352 190 F HA 0.612 5.127 4.527 -0.019 0.000 0.304 190 F C 1.015 176.856 175.800 0.069 0.000 1.215 190 F CA -0.857 57.180 58.000 0.062 0.000 1.121 190 F CB -0.111 38.951 39.000 0.102 0.000 1.329 190 F HN -0.078 nan 8.300 nan 0.000 0.528 191 S N -0.645 115.192 115.700 0.229 0.000 2.681 191 S HA 0.215 4.674 4.470 -0.019 0.000 0.299 191 S C 1.139 175.655 174.600 -0.139 0.000 1.113 191 S CA -0.767 57.439 58.200 0.009 0.000 1.013 191 S CB 1.269 64.426 63.200 -0.072 0.000 1.076 191 S HN 0.751 nan 8.310 nan 0.000 0.534 192 K N 2.396 122.261 120.400 -0.891 0.000 2.117 192 K HA -0.328 3.981 4.320 -0.019 0.000 0.215 192 K C 1.101 177.536 176.600 -0.276 0.000 1.053 192 K CA 2.767 58.325 56.287 -1.215 0.000 0.935 192 K CB -0.832 31.001 32.500 -1.112 0.000 0.719 192 K HN 0.650 nan 8.250 nan 0.000 0.460 193 N N 0.338 118.977 118.700 -0.102 0.000 1.997 193 N HA -0.164 4.564 4.740 -0.019 0.000 0.198 193 N C 1.751 177.248 175.510 -0.022 0.000 1.070 193 N CA 2.298 55.361 53.050 0.022 0.000 0.864 193 N CB -0.725 37.957 38.487 0.325 0.000 1.066 193 N HN 0.136 nan 8.380 nan 0.000 0.425 194 F N 0.556 120.437 119.950 -0.114 0.000 2.184 194 F HA -0.117 4.399 4.527 -0.019 0.000 0.301 194 F C 2.051 177.726 175.800 -0.208 0.000 1.076 194 F CA 0.794 58.701 58.000 -0.156 0.000 1.295 194 F CB -0.741 38.181 39.000 -0.131 0.000 1.026 194 F HN 0.069 nan 8.300 nan 0.000 0.494 195 L N -0.818 120.440 121.223 0.058 0.000 2.127 195 L HA -0.092 4.237 4.340 -0.019 0.000 0.203 195 L C 2.382 179.279 176.870 0.045 0.000 1.080 195 L CA 0.982 55.880 54.840 0.096 0.000 0.768 195 L CB -0.437 41.875 42.059 0.422 0.000 0.924 195 L HN 0.069 nan 8.230 nan 0.000 0.444 196 E N -0.053 120.196 120.200 0.083 0.000 2.204 196 E HA -0.194 4.144 4.350 -0.019 0.000 0.194 196 E C 2.191 178.765 176.600 -0.043 0.000 0.989 196 E CA 0.880 57.329 56.400 0.082 0.000 0.824 196 E CB 0.025 29.767 29.700 0.071 0.000 0.756 196 E HN 0.480 nan 8.360 nan 0.000 0.477 197 A N 1.126 123.869 122.820 -0.130 0.000 1.865 197 A HA -0.216 4.093 4.320 -0.019 0.000 0.217 197 A C 2.333 179.780 177.584 -0.227 0.000 1.191 197 A CA 2.054 53.977 52.037 -0.189 0.000 0.623 197 A CB -0.554 18.285 19.000 -0.268 0.000 0.826 197 A HN 0.268 nan 8.150 nan 0.000 0.444 198 S N -1.271 114.216 115.700 -0.355 0.000 2.423 198 S HA -0.109 4.350 4.470 -0.019 0.000 0.231 198 S C 1.552 175.721 174.600 -0.719 0.000 1.014 198 S CA 1.527 59.393 58.200 -0.557 0.000 0.965 198 S CB -0.486 62.319 63.200 -0.659 0.000 0.785 198 S HN 0.675 nan 8.310 nan 0.000 0.495 199 Y N 0.375 120.680 120.300 0.008 0.000 2.535 199 Y HA 0.298 4.837 4.550 -0.019 0.000 0.266 199 Y C 1.162 177.068 175.900 0.010 0.000 1.088 199 Y CA -0.814 57.296 58.100 0.016 0.000 1.285 199 Y CB 0.005 38.483 38.460 0.031 0.000 1.166 199 Y HN 0.083 nan 8.280 nan 0.000 0.525 200 D N 0.250 120.683 120.400 0.055 0.000 3.046 200 D HA -0.159 4.469 4.640 -0.019 0.000 0.210 200 D C -0.690 175.656 176.300 0.076 0.000 1.124 200 D CA 1.069 55.094 54.000 0.041 0.000 0.986 200 D CB -0.856 39.945 40.800 0.001 0.000 1.118 200 D HN 0.329 nan 8.370 nan 0.000 0.416 201 S N 1.230 117.008 115.700 0.131 0.000 2.451 201 S HA 0.553 5.012 4.470 -0.019 0.000 0.301 201 S C -2.187 172.490 174.600 0.129 0.000 1.116 201 S CA -1.161 57.103 58.200 0.106 0.000 1.093 201 S CB 2.238 65.492 63.200 0.090 0.000 1.017 201 S HN 0.011 nan 8.310 nan 0.000 0.482 202 P HA -0.134 nan 4.420 nan 0.000 0.271 202 P C 0.171 177.580 177.300 0.182 0.000 1.197 202 P CA -0.039 63.139 63.100 0.130 0.000 0.777 202 P CB 0.267 32.023 31.700 0.094 0.000 0.827 203 Y N 1.241 121.582 120.300 0.068 0.000 2.716 203 Y HA -0.173 4.365 4.550 -0.019 0.000 0.302 203 Y C 1.572 177.504 175.900 0.053 0.000 1.160 203 Y CA 1.530 59.674 58.100 0.075 0.000 1.362 203 Y CB -0.809 37.696 38.460 0.075 0.000 0.988 203 Y HN 0.439 nan 8.280 nan 0.000 0.546 204 D N -2.402 118.040 120.400 0.070 0.000 2.468 204 D HA -0.077 4.552 4.640 -0.019 0.000 0.243 204 D C 1.780 178.065 176.300 -0.026 0.000 0.994 204 D CA 0.788 54.791 54.000 0.006 0.000 0.932 204 D CB -0.565 40.254 40.800 0.032 0.000 1.078 204 D HN 0.246 nan 8.370 nan 0.000 0.473 205 E N 0.191 120.393 120.200 0.003 0.000 2.023 205 E HA -0.142 4.197 4.350 -0.019 0.000 0.196 205 E C 2.192 178.766 176.600 -0.043 0.000 1.003 205 E CA 0.804 57.196 56.400 -0.013 0.000 0.809 205 E CB -0.200 29.505 29.700 0.009 0.000 0.755 205 E HN 0.254 nan 8.360 nan 0.000 0.449 206 I N 1.327 121.885 120.570 -0.020 0.000 2.151 206 I HA -0.337 3.821 4.170 -0.019 0.000 0.243 206 I C 2.369 178.407 176.117 -0.130 0.000 1.080 206 I CA 1.484 62.752 61.300 -0.053 0.000 1.339 206 I CB -0.116 37.935 38.000 0.086 0.000 1.039 206 I HN 0.164 nan 8.210 nan 0.000 0.409 207 E N 0.504 120.582 120.200 -0.204 0.000 1.983 207 E HA -0.262 4.077 4.350 -0.019 0.000 0.208 207 E C 0.700 177.209 176.600 -0.152 0.000 1.006 207 E CA 1.202 57.450 56.400 -0.254 0.000 0.872 207 E CB -0.214 29.293 29.700 -0.322 0.000 0.806 207 E HN 0.503 nan 8.360 nan 0.000 0.510 208 Q N 0.276 120.007 119.800 -0.116 0.000 2.385 208 Q HA 0.012 4.341 4.340 -0.019 0.000 0.273 208 Q C -0.410 175.541 176.000 -0.081 0.000 1.281 208 Q CA 1.296 57.049 55.803 -0.084 0.000 0.952 208 Q CB 0.094 28.795 28.738 -0.061 0.000 1.419 208 Q HN 0.376 nan 8.270 nan 0.000 0.472 209 T N -0.513 113.987 114.554 -0.089 0.000 5.075 209 T HA -0.118 4.220 4.350 -0.019 0.000 0.268 209 T C 0.537 175.174 174.700 -0.105 0.000 2.128 209 T CA 0.134 62.178 62.100 -0.093 0.000 3.428 209 T CB -1.070 67.736 68.868 -0.104 0.000 0.464 209 T HN 0.414 nan 8.240 nan 0.000 0.786 210 L N 0.046 121.199 121.223 -0.116 0.000 2.467 210 L HA 0.613 4.942 4.340 -0.019 0.000 0.213 210 L C -0.192 176.619 176.870 -0.098 0.000 1.053 210 L CA 0.290 55.060 54.840 -0.116 0.000 0.847 210 L CB 0.671 42.656 42.059 -0.124 0.000 1.075 210 L HN 0.281 nan 8.230 nan 0.000 0.479 211 L N 1.015 122.178 121.223 -0.101 0.000 2.337 211 L HA 0.341 4.670 4.340 -0.019 0.000 0.269 211 L C -0.238 176.590 176.870 -0.069 0.000 1.018 211 L CA -0.155 54.634 54.840 -0.085 0.000 0.876 211 L CB 1.160 43.157 42.059 -0.103 0.000 1.236 211 L HN 0.235 nan 8.230 nan 0.000 0.436 212 Q N 2.706 122.472 119.800 -0.056 0.000 3.207 212 Q HA 0.712 5.041 4.340 -0.019 0.000 0.224 212 Q C -0.903 175.074 176.000 -0.038 0.000 1.062 212 Q CA -0.679 55.097 55.803 -0.045 0.000 0.789 212 Q CB 0.579 29.291 28.738 -0.043 0.000 2.631 212 Q HN 0.502 nan 8.270 nan 0.000 0.409 213 E N -1.148 119.033 120.200 -0.032 0.000 4.139 213 E HA 0.243 4.582 4.350 -0.019 0.000 0.227 213 E C -1.417 175.169 176.600 -0.023 0.000 1.187 213 E CA -0.359 56.024 56.400 -0.028 0.000 1.324 213 E CB 0.532 30.215 29.700 -0.029 0.000 1.207 213 E HN 0.480 nan 8.360 nan 0.000 0.422 214 E N 2.167 122.355 120.200 -0.020 0.000 2.757 214 E HA -0.127 4.212 4.350 -0.019 0.000 0.238 214 E C 0.186 176.784 176.600 -0.004 0.000 1.057 214 E CA 0.189 56.580 56.400 -0.014 0.000 0.952 214 E CB 0.328 30.022 29.700 -0.010 0.000 0.934 214 E HN 0.314 nan 8.360 nan 0.000 0.518 215 Q N 2.472 122.264 119.800 -0.013 0.000 0.404 215 Q HA -0.242 4.086 4.340 -0.019 0.000 0.932 215 Q C -0.056 175.947 176.000 0.005 0.000 0.836 215 Q CA 1.746 57.541 55.803 -0.013 0.000 0.891 215 Q CB -0.107 28.621 28.738 -0.017 0.000 0.964 215 Q HN 0.626 nan 8.270 nan 0.000 0.114 216 E N -0.271 119.935 120.200 0.009 0.000 2.847 216 E HA 0.272 4.611 4.350 -0.019 0.000 0.290 216 E C -0.331 176.350 176.600 0.134 0.000 1.103 216 E CA 0.514 56.950 56.400 0.060 0.000 1.173 216 E CB -1.001 28.737 29.700 0.065 0.000 1.045 216 E HN 0.433 nan 8.360 nan 0.000 0.461 217 G N 0.416 109.340 108.800 0.206 0.000 2.760 217 G HA2 0.438 4.386 3.960 -0.019 0.000 0.285 217 G HA3 0.438 4.386 3.960 -0.019 0.000 0.285 217 G C -0.185 174.847 174.900 0.220 0.000 1.496 217 G CA -0.545 44.670 45.100 0.192 0.000 1.026 217 G HN 0.220 nan 8.290 nan 0.000 0.536 218 V N 2.729 122.624 119.914 -0.032 0.000 3.261 218 V HA 0.279 4.388 4.120 -0.019 0.000 0.212 218 V C 0.316 176.253 176.094 -0.262 0.000 1.381 218 V CA 0.493 62.568 62.300 -0.375 0.000 1.322 218 V CB 0.039 31.218 31.823 -1.073 0.000 1.188 218 V HN 0.580 nan 8.190 nan 0.000 0.520 219 I N 1.056 121.425 120.570 -0.334 0.000 2.312 219 I HA 0.413 4.571 4.170 -0.019 0.000 0.291 219 I C -0.449 175.649 176.117 -0.032 0.000 1.031 219 I CA 0.197 61.439 61.300 -0.096 0.000 1.293 219 I CB 1.134 39.128 38.000 -0.010 0.000 1.403 219 I HN -0.111 nan 8.210 nan 0.000 0.484 220 V N 6.152 126.055 119.914 -0.018 0.000 2.769 220 V HA 0.488 4.597 4.120 -0.019 0.000 0.312 220 V C 0.015 176.100 176.094 -0.015 0.000 1.061 220 V CA -0.831 61.442 62.300 -0.044 0.000 0.931 220 V CB 2.359 34.153 31.823 -0.048 0.000 1.010 220 V HN 0.642 nan 8.190 nan 0.000 0.433 221 K N 3.555 123.927 120.400 -0.046 0.000 2.090 221 K HA 0.854 5.163 4.320 -0.019 0.000 0.249 221 K C -0.735 175.867 176.600 0.003 0.000 0.995 221 K CA -0.167 56.126 56.287 0.010 0.000 0.914 221 K CB 1.315 33.843 32.500 0.048 0.000 1.057 221 K HN 0.597 nan 8.250 nan 0.000 0.462 222 M N 1.296 120.909 119.600 0.022 0.000 2.924 222 M HA 0.403 4.871 4.480 -0.019 0.000 0.271 222 M C -1.982 174.329 176.300 0.018 0.000 1.280 222 M CA -1.216 54.091 55.300 0.012 0.000 0.813 222 M CB 1.336 33.941 32.600 0.008 0.000 1.658 222 M HN 0.437 nan 8.290 nan 0.000 0.467 223 P HA 0.164 nan 4.420 nan 0.000 0.218 223 P C -0.334 176.973 177.300 0.012 0.000 1.140 223 P CA 0.614 63.721 63.100 0.012 0.000 0.883 223 P CB 0.023 31.727 31.700 0.006 0.000 0.828 224 K N 0.000 120.405 120.400 0.009 0.000 2.780 224 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 224 K CA 0.000 56.293 56.287 0.011 0.000 0.838 224 K CB 0.000 32.504 32.500 0.006 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543