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 2duo_1_A DATA FIRST_RESID 52 DATA SEQUENCE EHLKREHSLI KPYQGVGSSS MPLWDFQGST ILTSQYVRLT PDERSKEGSI DATA SEQUENCE WNHQPCFLKD WEMHVHFKVH GTGKKNLHGD GIALWYTRDR LVPGPVFGSK DATA SEQUENCE DNFHGLAIFL DTYPNDETTE RVFPYISVMV NNGSLSYDHS KDGRWTELAG DATA SEQUENCE cTADFRNRDH DTFLAVRYSR GRLTVMTDLE DKNEWKNcID ITGVRLPTGY DATA SEQUENCE YFGASAGTGD LSDNHDIISM KLFQLMVEHT XXXXXIDWTK IEPSVNFLKS 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.482 176.600 -0.197 0.000 1.382 52 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 52 E CB 0.000 29.732 29.700 0.053 0.000 0.812 53 H N 0.680 119.862 119.070 0.187 0.000 2.542 53 H HA 0.164 4.720 4.556 0.000 0.000 0.283 53 H C 0.524 175.992 175.328 0.234 0.000 1.059 53 H CA -0.305 55.857 56.048 0.191 0.000 1.162 53 H CB 0.397 30.266 29.762 0.179 0.000 1.539 53 H HN 0.172 nan 8.280 nan 0.000 0.543 54 L N 2.456 123.852 121.223 0.288 0.000 2.578 54 L HA -0.036 4.304 4.340 0.000 0.000 0.279 54 L C 0.236 177.097 176.870 -0.016 0.000 1.227 54 L CA 0.395 55.221 54.840 -0.024 0.000 0.900 54 L CB 0.458 42.486 42.059 -0.053 0.000 1.144 54 L HN -0.158 nan 8.230 nan 0.000 0.496 55 K N 5.359 125.711 120.400 -0.080 0.000 2.357 55 K HA 0.142 4.462 4.320 0.000 0.000 0.251 55 K C 0.726 177.294 176.600 -0.053 0.000 1.069 55 K CA -0.502 55.779 56.287 -0.011 0.000 0.994 55 K CB 1.128 33.684 32.500 0.092 0.000 1.411 55 K HN 0.527 nan 8.250 nan 0.000 0.450 56 R N 2.758 123.232 120.500 -0.042 0.000 2.105 56 R HA -0.171 4.169 4.340 0.000 0.000 0.239 56 R C 1.708 178.001 176.300 -0.012 0.000 1.135 56 R CA 1.922 58.014 56.100 -0.015 0.000 0.967 56 R CB 0.076 30.379 30.300 0.004 0.000 0.861 56 R HN 0.574 nan 8.270 nan 0.000 0.442 57 E N -0.749 119.384 120.200 -0.111 0.000 2.338 57 E HA -0.198 4.152 4.350 0.000 0.000 0.197 57 E C 0.215 176.650 176.600 -0.275 0.000 1.007 57 E CA 1.223 57.505 56.400 -0.195 0.000 0.849 57 E CB -0.284 29.251 29.700 -0.275 0.000 0.774 57 E HN 0.539 nan 8.360 nan 0.000 0.506 58 H N 0.251 119.324 119.070 0.004 0.000 2.487 58 H HA 0.448 5.004 4.556 0.000 0.000 0.290 58 H C -0.238 175.162 175.328 0.121 0.000 1.081 58 H CA -0.237 55.793 56.048 -0.030 0.000 1.116 58 H CB 0.567 30.295 29.762 -0.057 0.000 1.560 58 H HN -0.018 nan 8.280 nan 0.000 0.548 59 S N 0.925 116.824 115.700 0.331 0.000 2.600 59 S HA 0.469 4.939 4.470 0.000 0.000 0.300 59 S C -0.628 174.336 174.600 0.608 0.000 1.087 59 S CA -0.716 57.706 58.200 0.369 0.000 0.965 59 S CB 2.587 65.846 63.200 0.098 0.000 1.089 59 S HN 0.183 nan 8.310 nan 0.000 0.496 60 L N 2.736 124.114 121.223 0.258 0.000 2.342 60 L HA 0.706 5.046 4.340 0.000 0.000 0.276 60 L C -1.733 175.242 176.870 0.175 0.000 0.997 60 L CA -0.101 54.753 54.840 0.024 0.000 0.838 60 L CB 0.244 41.861 42.059 -0.737 0.000 1.224 60 L HN 0.643 nan 8.230 nan 0.000 0.416 61 I N 4.267 125.012 120.570 0.292 0.000 2.607 61 I HA 0.365 4.535 4.170 0.000 0.000 0.290 61 I C -0.464 175.694 176.117 0.069 0.000 1.129 61 I CA -0.878 60.538 61.300 0.193 0.000 1.042 61 I CB 2.147 40.222 38.000 0.125 0.000 1.242 61 I HN 0.443 nan 8.210 nan 0.000 0.421 62 K N 5.728 126.029 120.400 -0.165 0.000 2.350 62 K HA 0.315 4.636 4.320 0.000 0.000 0.279 62 K C -2.193 174.292 176.600 -0.192 0.000 1.027 62 K CA -1.277 54.736 56.287 -0.456 0.000 0.969 62 K CB 0.329 32.551 32.500 -0.463 0.000 0.954 62 K HN 0.329 nan 8.250 nan 0.000 0.474 63 P HA 0.080 nan 4.420 nan 0.000 0.281 63 P C -1.082 176.131 177.300 -0.144 0.000 1.252 63 P CA -0.207 62.737 63.100 -0.260 0.000 0.778 63 P CB 0.315 31.936 31.700 -0.133 0.000 0.895 64 Y N 0.401 120.717 120.300 0.027 0.000 2.620 64 Y HA 0.008 4.558 4.550 0.000 0.000 0.330 64 Y C 1.717 177.667 175.900 0.084 0.000 1.186 64 Y CA -0.322 57.819 58.100 0.068 0.000 1.467 64 Y CB 0.385 38.890 38.460 0.075 0.000 1.262 64 Y HN 0.420 nan 8.280 nan 0.000 0.550 65 Q N 2.407 122.371 119.800 0.274 0.000 2.274 65 Q HA 0.192 4.532 4.340 0.000 0.000 0.280 65 Q C 1.017 177.114 176.000 0.163 0.000 1.047 65 Q CA 0.966 56.874 55.803 0.174 0.000 0.907 65 Q CB 0.230 29.057 28.738 0.148 0.000 1.171 65 Q HN 1.044 nan 8.270 nan 0.000 0.381 66 G N 2.489 111.351 108.800 0.103 0.000 2.143 66 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 66 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 66 G C -0.270 174.677 174.900 0.077 0.000 0.981 66 G CA 0.073 45.223 45.100 0.083 0.000 0.665 66 G HN 0.562 nan 8.290 nan 0.000 0.528 67 V N 0.635 120.598 119.914 0.082 0.000 2.294 67 V HA 0.643 4.763 4.120 0.000 0.000 0.272 67 V C 1.401 177.507 176.094 0.020 0.000 1.027 67 V CA 0.667 62.996 62.300 0.048 0.000 0.823 67 V CB 0.543 32.415 31.823 0.081 0.000 1.030 67 V HN 1.860 nan 8.190 nan 0.000 0.457 68 G N 3.899 112.703 108.800 0.006 0.000 2.137 68 G HA2 -0.171 3.789 3.960 0.000 0.000 0.237 68 G HA3 -0.171 3.789 3.960 0.000 0.000 0.237 68 G C 0.093 174.997 174.900 0.006 0.000 1.002 68 G CA 0.417 45.517 45.100 -0.001 0.000 0.702 68 G HN 1.387 nan 8.290 nan 0.000 0.515 69 S N -2.103 113.607 115.700 0.016 0.000 2.625 69 S HA 0.758 5.228 4.470 0.000 0.000 0.271 69 S C 1.069 175.682 174.600 0.021 0.000 1.161 69 S CA 0.703 58.913 58.200 0.017 0.000 0.820 69 S CB 1.216 64.428 63.200 0.020 0.000 1.137 69 S HN 1.490 nan 8.310 nan 0.000 0.470 70 S N 0.605 116.316 115.700 0.019 0.000 2.561 70 S HA 0.179 4.649 4.470 0.000 0.000 0.225 70 S C 0.686 175.300 174.600 0.024 0.000 0.977 70 S CA -0.026 58.186 58.200 0.021 0.000 0.926 70 S CB -0.649 62.562 63.200 0.017 0.000 0.769 70 S HN 0.692 nan 8.310 nan 0.000 0.533 71 S N 2.514 118.230 115.700 0.027 0.000 2.566 71 S HA 0.224 4.694 4.470 0.000 0.000 0.280 71 S C 0.046 174.661 174.600 0.026 0.000 1.343 71 S CA -0.391 57.825 58.200 0.027 0.000 1.036 71 S CB 0.097 63.317 63.200 0.032 0.000 0.866 71 S HN 0.557 nan 8.310 nan 0.000 0.526 72 M N 4.140 123.748 119.600 0.014 0.000 2.356 72 M HA 0.210 4.690 4.480 0.000 0.000 0.348 72 M C -2.567 173.706 176.300 -0.045 0.000 1.595 72 M CA -1.808 53.485 55.300 -0.013 0.000 1.095 72 M CB -0.247 32.344 32.600 -0.014 0.000 1.963 72 M HN 0.186 nan 8.290 nan 0.000 0.459 73 P HA 0.096 nan 4.420 nan 0.000 0.272 73 P C -0.146 176.999 177.300 -0.258 0.000 1.223 73 P CA 0.024 63.127 63.100 0.005 0.000 0.784 73 P CB 0.510 32.283 31.700 0.121 0.000 0.923 74 L N -0.678 120.461 121.223 -0.140 0.000 2.640 74 L HA 0.273 4.613 4.340 0.000 0.000 0.230 74 L C -0.184 176.312 176.870 -0.625 0.000 1.123 74 L CA 0.155 54.703 54.840 -0.487 0.000 0.900 74 L CB -0.101 41.843 42.059 -0.191 0.000 1.146 74 L HN 0.399 nan 8.230 nan 0.000 0.484 75 W N -0.766 120.475 121.300 -0.098 0.000 3.032 75 W HA 0.388 5.049 4.660 0.000 0.000 0.335 75 W C -0.725 175.628 176.519 -0.277 0.000 1.154 75 W CA -0.694 56.520 57.345 -0.218 0.000 1.204 75 W CB 1.198 30.354 29.460 -0.507 0.000 1.416 75 W HN -0.247 nan 8.180 nan 0.000 0.521 76 D N 1.616 121.995 120.400 -0.035 0.000 2.168 76 D HA 0.403 5.043 4.640 0.000 0.000 0.246 76 D C -1.098 175.109 176.300 -0.155 0.000 1.050 76 D CA -0.286 53.725 54.000 0.018 0.000 0.857 76 D CB 1.512 42.370 40.800 0.096 0.000 1.169 76 D HN -0.005 nan 8.370 nan 0.000 0.453 77 F N 1.407 121.452 119.950 0.159 0.000 2.444 77 F HA 0.269 4.796 4.527 0.000 0.000 0.342 77 F C 0.685 176.552 175.800 0.112 0.000 1.121 77 F CA -0.695 57.378 58.000 0.121 0.000 0.997 77 F CB 1.594 40.634 39.000 0.066 0.000 1.130 77 F HN -0.027 nan 8.300 nan 0.000 0.454 78 Q N 2.014 121.963 119.800 0.248 0.000 2.413 78 Q HA 0.631 4.971 4.340 0.000 0.000 0.276 78 Q C 0.367 176.458 176.000 0.152 0.000 1.099 78 Q CA 0.100 56.012 55.803 0.182 0.000 0.814 78 Q CB 2.364 31.212 28.738 0.184 0.000 1.379 78 Q HN 0.880 nan 8.270 nan 0.000 0.436 79 G N 1.961 110.826 108.800 0.110 0.000 2.547 79 G HA2 -0.360 3.600 3.960 0.000 0.000 0.271 79 G HA3 -0.360 3.600 3.960 0.000 0.000 0.271 79 G C 0.583 175.537 174.900 0.090 0.000 1.209 79 G CA 0.780 45.933 45.100 0.089 0.000 0.959 79 G HN 1.178 nan 8.290 nan 0.000 0.563 80 S N -0.576 115.175 115.700 0.085 0.000 2.555 80 S HA 0.196 4.666 4.470 0.000 0.000 0.230 80 S C 1.156 175.812 174.600 0.094 0.000 0.978 80 S CA 1.638 59.886 58.200 0.079 0.000 0.934 80 S CB -0.375 62.869 63.200 0.074 0.000 0.766 80 S HN 1.154 nan 8.310 nan 0.000 0.533 81 T N 3.888 118.513 114.554 0.117 0.000 2.908 81 T HA 0.362 4.713 4.350 0.000 0.000 0.301 81 T C 0.069 174.836 174.700 0.112 0.000 1.019 81 T CA 0.255 62.438 62.100 0.139 0.000 1.152 81 T CB -0.139 68.851 68.868 0.203 0.000 0.966 81 T HN 0.571 nan 8.240 nan 0.000 0.540 82 I N 1.002 121.630 120.570 0.098 0.000 2.785 82 I HA 0.799 4.969 4.170 0.000 0.000 0.302 82 I C -1.255 174.861 176.117 -0.001 0.000 1.069 82 I CA -1.511 59.813 61.300 0.039 0.000 1.045 82 I CB 1.719 39.745 38.000 0.044 0.000 1.236 82 I HN 0.369 nan 8.210 nan 0.000 0.429 83 L N 4.965 126.116 121.223 -0.119 0.000 2.305 83 L HA 0.750 5.090 4.340 0.000 0.000 0.284 83 L C -0.018 176.748 176.870 -0.173 0.000 1.013 83 L CA 0.388 55.096 54.840 -0.220 0.000 0.819 83 L CB 1.350 43.120 42.059 -0.483 0.000 1.227 83 L HN 0.997 nan 8.230 nan 0.000 0.417 84 T N -0.092 114.338 114.554 -0.208 0.000 2.926 84 T HA 0.412 4.762 4.350 0.000 0.000 0.289 84 T C 1.043 175.642 174.700 -0.169 0.000 1.054 84 T CA 0.017 61.947 62.100 -0.282 0.000 1.015 84 T CB 1.297 69.800 68.868 -0.608 0.000 1.167 84 T HN 0.607 nan 8.240 nan 0.000 0.526 85 S N 0.202 115.797 115.700 -0.175 0.000 2.419 85 S HA -0.108 4.362 4.470 0.000 0.000 0.233 85 S C 1.443 175.940 174.600 -0.172 0.000 1.016 85 S CA 0.589 58.708 58.200 -0.135 0.000 0.974 85 S CB -0.443 62.682 63.200 -0.125 0.000 0.786 85 S HN 0.668 nan 8.310 nan 0.000 0.492 86 Q N 0.039 119.708 119.800 -0.219 0.000 2.247 86 Q HA 0.333 4.673 4.340 0.000 0.000 0.211 86 Q C -0.723 175.326 176.000 0.081 0.000 0.861 86 Q CA 0.092 55.834 55.803 -0.101 0.000 0.949 86 Q CB 0.698 29.419 28.738 -0.028 0.000 1.115 86 Q HN 0.913 nan 8.270 nan 0.000 0.507 87 Y N -4.684 115.715 120.300 0.165 0.000 2.662 87 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 87 Y C -0.991 174.974 175.900 0.108 0.000 1.185 87 Y CA -1.544 56.644 58.100 0.147 0.000 1.074 87 Y CB 0.539 39.023 38.460 0.040 0.000 1.330 87 Y HN -0.342 nan 8.280 nan 0.000 0.458 88 V N 2.911 122.958 119.914 0.222 0.000 2.350 88 V HA 0.479 4.599 4.120 0.000 0.000 0.276 88 V C -0.141 176.095 176.094 0.237 0.000 1.028 88 V CA -0.568 61.796 62.300 0.107 0.000 0.860 88 V CB 1.041 32.821 31.823 -0.072 0.000 0.990 88 V HN 0.738 nan 8.190 nan 0.000 0.453 89 R N 4.471 125.147 120.500 0.294 0.000 2.204 89 R HA 0.429 4.769 4.340 0.000 0.000 0.341 89 R C 0.705 177.099 176.300 0.156 0.000 1.035 89 R CA -0.406 55.832 56.100 0.230 0.000 0.887 89 R CB 0.555 31.021 30.300 0.277 0.000 1.114 89 R HN 0.759 nan 8.270 nan 0.000 0.473 90 L N 2.076 123.380 121.223 0.135 0.000 2.046 90 L HA -0.045 4.295 4.340 0.000 0.000 0.208 90 L C 1.025 177.974 176.870 0.132 0.000 1.077 90 L CA 1.308 56.221 54.840 0.122 0.000 0.747 90 L CB -0.369 41.748 42.059 0.096 0.000 0.896 90 L HN 0.672 nan 8.230 nan 0.000 0.432 91 T N -3.578 111.072 114.554 0.161 0.000 2.912 91 T HA 0.516 4.866 4.350 0.000 0.000 0.299 91 T C -2.804 171.952 174.700 0.093 0.000 1.052 91 T CA -2.029 60.159 62.100 0.147 0.000 0.996 91 T CB 2.597 71.594 68.868 0.214 0.000 1.070 91 T HN -0.232 nan 8.240 nan 0.000 0.465 92 P HA 0.261 nan 4.420 nan 0.000 0.277 92 P C -0.364 176.927 177.300 -0.015 0.000 1.271 92 P CA -0.255 62.851 63.100 0.010 0.000 0.795 92 P CB 0.539 32.254 31.700 0.026 0.000 1.101 93 D N 0.242 120.604 120.400 -0.063 0.000 2.848 93 D HA 0.041 4.681 4.640 0.000 0.000 0.232 93 D C -0.381 175.907 176.300 -0.020 0.000 1.107 93 D CA 0.398 54.358 54.000 -0.067 0.000 1.020 93 D CB -0.540 40.198 40.800 -0.103 0.000 1.148 93 D HN 0.211 nan 8.370 nan 0.000 0.453 94 E N 0.285 120.487 120.200 0.004 0.000 2.343 94 E HA 0.404 4.754 4.350 0.000 0.000 0.270 94 E C -0.062 176.551 176.600 0.021 0.000 0.895 94 E CA -1.008 55.399 56.400 0.012 0.000 0.767 94 E CB 2.051 31.760 29.700 0.016 0.000 1.248 94 E HN 0.096 nan 8.360 nan 0.000 0.440 95 R N 0.296 120.803 120.500 0.012 0.000 2.582 95 R HA 0.242 4.583 4.340 0.000 0.000 0.271 95 R C -0.164 176.144 176.300 0.013 0.000 1.078 95 R CA -0.144 55.962 56.100 0.009 0.000 1.127 95 R CB 0.575 30.873 30.300 -0.003 0.000 1.038 95 R HN 0.600 nan 8.270 nan 0.000 0.500 96 S N 0.968 116.674 115.700 0.009 0.000 3.711 96 S HA -0.109 4.361 4.470 0.000 0.000 0.374 96 S C -0.689 173.920 174.600 0.015 0.000 0.969 96 S CA 0.921 59.123 58.200 0.004 0.000 1.198 96 S CB -0.926 62.273 63.200 -0.001 0.000 0.903 96 S HN 0.457 nan 8.310 nan 0.000 0.493 97 K N 1.449 121.866 120.400 0.028 0.000 2.259 97 K HA 0.623 4.943 4.320 0.000 0.000 0.252 97 K C -0.040 176.586 176.600 0.043 0.000 0.936 97 K CA -0.487 55.826 56.287 0.042 0.000 0.810 97 K CB 1.576 34.114 32.500 0.062 0.000 1.143 97 K HN 0.441 nan 8.250 nan 0.000 0.427 98 E N 0.559 120.787 120.200 0.047 0.000 2.265 98 E HA 0.533 4.883 4.350 0.000 0.000 0.262 98 E C -0.669 175.977 176.600 0.076 0.000 0.889 98 E CA -0.794 55.639 56.400 0.055 0.000 0.789 98 E CB 2.161 31.884 29.700 0.039 0.000 1.221 98 E HN 0.724 nan 8.360 nan 0.000 0.414 99 G N 1.021 109.877 108.800 0.093 0.000 2.612 99 G HA2 0.639 4.599 3.960 0.000 0.000 0.298 99 G HA3 0.639 4.599 3.960 0.000 0.000 0.298 99 G C -0.854 174.114 174.900 0.115 0.000 1.336 99 G CA -0.571 44.594 45.100 0.109 0.000 0.953 99 G HN 0.425 nan 8.290 nan 0.000 0.482 100 S N -0.252 115.525 115.700 0.128 0.000 2.651 100 S HA 0.811 5.281 4.470 0.000 0.000 0.279 100 S C -1.190 173.421 174.600 0.019 0.000 1.148 100 S CA -0.839 57.404 58.200 0.073 0.000 0.837 100 S CB 2.017 65.344 63.200 0.212 0.000 1.138 100 S HN 1.032 nan 8.310 nan 0.000 0.478 101 I N 0.881 121.331 120.570 -0.200 0.000 2.569 101 I HA 0.617 4.787 4.170 0.000 0.000 0.290 101 I C -2.230 173.706 176.117 -0.303 0.000 1.088 101 I CA -0.790 60.375 61.300 -0.225 0.000 1.047 101 I CB 1.516 39.315 38.000 -0.335 0.000 1.237 101 I HN 0.895 nan 8.210 nan 0.000 0.421 102 W N 6.427 127.803 121.300 0.126 0.000 2.739 102 W HA 0.399 5.059 4.660 0.000 0.000 0.331 102 W C 0.010 176.596 176.519 0.112 0.000 1.049 102 W CA -0.489 56.945 57.345 0.148 0.000 1.234 102 W CB 1.307 30.716 29.460 -0.085 0.000 1.404 102 W HN 0.413 nan 8.180 nan 0.000 0.477 103 N N 2.961 121.730 118.700 0.115 0.000 2.454 103 N HA -0.148 4.592 4.740 0.000 0.000 0.260 103 N C 1.492 176.974 175.510 -0.047 0.000 1.218 103 N CA 0.072 52.754 53.050 -0.613 0.000 0.904 103 N CB 0.613 38.790 38.487 -0.517 0.000 1.065 103 N HN 0.676 nan 8.380 nan 0.000 0.462 104 H N 2.500 121.408 119.070 -0.271 0.000 2.521 104 H HA 0.067 4.624 4.556 0.000 0.000 0.286 104 H C -0.402 174.981 175.328 0.092 0.000 1.034 104 H CA 0.914 56.925 56.048 -0.062 0.000 1.278 104 H CB 0.412 30.131 29.762 -0.072 0.000 1.386 104 H HN 0.518 nan 8.280 nan 0.000 0.567 105 Q N 0.707 120.400 119.800 -0.178 0.000 2.423 105 Q HA 0.444 4.784 4.340 0.000 0.000 0.278 105 Q C -2.775 173.208 176.000 -0.028 0.000 1.097 105 Q CA -2.229 53.509 55.803 -0.108 0.000 0.809 105 Q CB 2.607 31.168 28.738 -0.296 0.000 1.391 105 Q HN 0.189 nan 8.270 nan 0.000 0.428 106 P HA 0.144 nan 4.420 nan 0.000 0.272 106 P C -0.602 176.452 177.300 -0.410 0.000 1.230 106 P CA -0.369 62.283 63.100 -0.747 0.000 0.788 106 P CB 0.628 31.773 31.700 -0.926 0.000 0.949 107 C N 3.116 122.057 119.300 -0.599 0.000 2.303 107 C HA 0.499 4.959 4.460 0.000 0.000 0.326 107 C C 0.346 175.066 174.990 -0.449 0.000 1.285 107 C CA -0.343 58.382 59.018 -0.489 0.000 1.675 107 C CB -1.619 25.798 27.740 -0.538 0.000 2.289 107 C HN 0.505 nan 8.230 nan 0.000 0.512 108 F N 4.729 124.698 119.950 0.032 0.000 2.647 108 F HA 0.356 4.883 4.527 0.000 0.000 0.300 108 F C 0.809 176.649 175.800 0.066 0.000 1.106 108 F CA -0.312 57.717 58.000 0.049 0.000 1.313 108 F CB -0.156 38.858 39.000 0.023 0.000 1.007 108 F HN 0.387 nan 8.300 nan 0.000 0.536 109 L N 1.066 122.422 121.223 0.222 0.000 2.416 109 L HA 0.107 4.447 4.340 0.000 0.000 0.272 109 L C 1.378 178.405 176.870 0.261 0.000 1.161 109 L CA 0.052 55.033 54.840 0.236 0.000 0.845 109 L CB 0.965 43.213 42.059 0.314 0.000 1.119 109 L HN 0.180 nan 8.230 nan 0.000 0.464 110 K N 1.030 121.462 120.400 0.054 0.000 2.243 110 K HA 0.066 4.386 4.320 0.000 0.000 0.201 110 K C -0.388 176.211 176.600 -0.002 0.000 1.051 110 K CA 0.686 56.930 56.287 -0.071 0.000 0.970 110 K CB 0.274 32.391 32.500 -0.638 0.000 0.755 110 K HN 0.612 nan 8.250 nan 0.000 0.465 111 D N 0.405 120.829 120.400 0.039 0.000 2.620 111 D HA 0.179 4.819 4.640 0.000 0.000 0.252 111 D C -0.682 175.659 176.300 0.067 0.000 1.207 111 D CA -0.421 53.522 54.000 -0.096 0.000 0.884 111 D CB 1.280 42.044 40.800 -0.061 0.000 1.262 111 D HN 0.142 nan 8.370 nan 0.000 0.552 112 W N 0.862 122.183 121.300 0.035 0.000 3.042 112 W HA 0.621 5.281 4.660 0.000 0.000 0.342 112 W C -1.392 175.156 176.519 0.049 0.000 1.240 112 W CA -0.949 56.430 57.345 0.056 0.000 1.166 112 W CB 1.828 31.341 29.460 0.089 0.000 1.469 112 W HN 0.218 nan 8.180 nan 0.000 0.579 113 E N 1.809 122.297 120.200 0.480 0.000 2.287 113 E HA 0.414 4.764 4.350 0.000 0.000 0.274 113 E C -1.826 174.953 176.600 0.299 0.000 0.896 113 E CA -0.739 55.867 56.400 0.342 0.000 0.788 113 E CB 2.234 32.012 29.700 0.130 0.000 1.244 113 E HN 0.418 nan 8.360 nan 0.000 0.408 114 M N 4.249 124.030 119.600 0.301 0.000 2.180 114 M HA 0.333 4.813 4.480 0.000 0.000 0.350 114 M C -1.678 174.788 176.300 0.276 0.000 1.125 114 M CA -0.162 55.199 55.300 0.102 0.000 1.031 114 M CB 0.915 33.478 32.600 -0.060 0.000 1.623 114 M HN 0.524 nan 8.290 nan 0.000 0.451 115 H N 3.722 122.918 119.070 0.211 0.000 2.504 115 H HA 0.613 5.170 4.556 0.000 0.000 0.322 115 H C -1.127 174.380 175.328 0.299 0.000 1.055 115 H CA -1.194 55.033 56.048 0.299 0.000 1.231 115 H CB 1.226 31.280 29.762 0.488 0.000 1.417 115 H HN 0.446 nan 8.280 nan 0.000 0.472 116 V N 3.804 123.989 119.914 0.452 0.000 2.384 116 V HA 0.059 4.179 4.120 0.000 0.000 0.287 116 V C -0.109 176.310 176.094 0.541 0.000 1.020 116 V CA -0.657 61.873 62.300 0.382 0.000 0.850 116 V CB 1.226 33.188 31.823 0.231 0.000 0.987 116 V HN 0.817 nan 8.190 nan 0.000 0.436 117 H N 6.036 125.285 119.070 0.299 0.000 2.594 117 H HA 0.598 5.154 4.556 0.000 0.000 0.304 117 H C -1.031 174.301 175.328 0.007 0.000 1.068 117 H CA -0.723 55.334 56.048 0.016 0.000 1.308 117 H CB 0.764 30.539 29.762 0.022 0.000 1.409 117 H HN 0.639 nan 8.280 nan 0.000 0.460 118 F N 2.722 122.676 119.950 0.007 0.000 2.631 118 F HA 0.608 5.135 4.527 0.000 0.000 0.328 118 F C -1.599 174.150 175.800 -0.085 0.000 1.067 118 F CA -1.378 56.570 58.000 -0.087 0.000 0.969 118 F CB 1.672 40.621 39.000 -0.084 0.000 1.332 118 F HN 0.307 nan 8.300 nan 0.000 0.490 119 K N 1.933 122.362 120.400 0.049 0.000 2.581 119 K HA 0.637 4.957 4.320 0.000 0.000 0.249 119 K C -2.363 174.406 176.600 0.281 0.000 0.966 119 K CA -0.659 55.634 56.287 0.010 0.000 0.811 119 K CB 2.372 34.791 32.500 -0.136 0.000 1.223 119 K HN 0.715 nan 8.250 nan 0.000 0.438 120 V N 4.750 124.875 119.914 0.353 0.000 2.417 120 V HA 0.525 4.645 4.120 0.000 0.000 0.291 120 V C -0.989 175.222 176.094 0.196 0.000 1.024 120 V CA -0.623 61.837 62.300 0.267 0.000 0.861 120 V CB 1.082 33.171 31.823 0.443 0.000 0.985 120 V HN 0.993 nan 8.190 nan 0.000 0.436 121 H N 1.870 120.874 119.070 -0.110 0.000 3.112 121 H HA 0.856 5.412 4.556 0.000 0.000 0.347 121 H C -0.457 174.793 175.328 -0.129 0.000 1.188 121 H CA -0.325 55.653 56.048 -0.117 0.000 1.240 121 H CB 1.828 31.521 29.762 -0.114 0.000 1.920 121 H HN 0.935 nan 8.280 nan 0.000 0.535 122 G N -0.332 108.410 108.800 -0.097 0.000 2.550 122 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 122 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 122 G C -0.052 174.829 174.900 -0.032 0.000 1.402 122 G CA -0.456 44.578 45.100 -0.111 0.000 0.784 122 G HN 1.043 nan 8.290 nan 0.000 0.482 123 T N -2.127 112.414 114.554 -0.020 0.000 3.054 123 T HA 0.409 4.759 4.350 0.000 0.000 0.255 123 T C 1.256 175.967 174.700 0.018 0.000 1.035 123 T CA 0.750 62.852 62.100 0.002 0.000 0.941 123 T CB 0.326 69.194 68.868 0.001 0.000 1.026 123 T HN 1.224 nan 8.240 nan 0.000 0.533 124 G N 2.483 111.302 108.800 0.032 0.000 2.265 124 G HA2 0.285 4.246 3.960 0.000 0.000 0.240 124 G HA3 0.285 4.246 3.960 0.000 0.000 0.240 124 G C 0.071 175.011 174.900 0.067 0.000 1.270 124 G CA -0.446 44.687 45.100 0.054 0.000 0.901 124 G HN 0.184 nan 8.290 nan 0.000 0.507 125 K N 2.247 122.675 120.400 0.046 0.000 2.276 125 K HA 0.140 4.460 4.320 0.000 0.000 0.259 125 K C 1.252 177.890 176.600 0.063 0.000 1.001 125 K CA -0.140 56.174 56.287 0.045 0.000 0.927 125 K CB 0.711 33.227 32.500 0.027 0.000 0.969 125 K HN 0.818 nan 8.250 nan 0.000 0.490 126 K N 0.436 120.873 120.400 0.061 0.000 1.699 126 K HA -0.376 3.944 4.320 0.000 0.000 0.127 126 K C 0.926 177.590 176.600 0.107 0.000 1.157 126 K CA 1.961 58.288 56.287 0.065 0.000 0.341 126 K CB -0.956 31.570 32.500 0.043 0.000 0.645 126 K HN 0.831 nan 8.250 nan 0.000 0.848 127 N N 0.941 119.689 118.700 0.080 0.000 2.230 127 N HA 0.112 4.852 4.740 0.000 0.000 0.202 127 N C -0.399 175.059 175.510 -0.086 0.000 1.119 127 N CA -0.112 52.973 53.050 0.058 0.000 0.851 127 N CB 0.226 38.739 38.487 0.043 0.000 0.990 127 N HN 0.180 nan 8.380 nan 0.000 0.497 128 L N 3.618 124.831 121.223 -0.016 0.000 2.399 128 L HA 0.241 4.582 4.340 0.000 0.000 0.257 128 L C -0.270 176.554 176.870 -0.077 0.000 1.236 128 L CA -0.199 54.581 54.840 -0.100 0.000 1.144 128 L CB -0.445 41.589 42.059 -0.042 0.000 1.379 128 L HN 0.249 nan 8.230 nan 0.000 0.414 129 H N 0.293 119.338 119.070 -0.041 0.000 3.017 129 H HA 0.876 5.432 4.556 0.000 0.000 0.346 129 H C -0.529 174.786 175.328 -0.022 0.000 1.286 129 H CA -0.725 55.311 56.048 -0.020 0.000 1.120 129 H CB 2.318 32.103 29.762 0.038 0.000 1.860 129 H HN 0.314 nan 8.280 nan 0.000 0.542 130 G N 0.052 109.000 108.800 0.245 0.000 2.313 130 G HA2 0.114 4.074 3.960 0.000 0.000 0.296 130 G HA3 0.114 4.074 3.960 0.000 0.000 0.296 130 G C -1.060 174.071 174.900 0.385 0.000 1.356 130 G CA -0.301 44.974 45.100 0.292 0.000 0.833 130 G HN 0.490 nan 8.290 nan 0.000 0.552 131 D N -0.553 120.075 120.400 0.381 0.000 2.379 131 D HA 0.427 5.067 4.640 0.000 0.000 0.218 131 D C 1.358 178.035 176.300 0.627 0.000 1.006 131 D CA 1.718 55.968 54.000 0.417 0.000 0.893 131 D CB 1.190 42.164 40.800 0.290 0.000 1.019 131 D HN 1.393 nan 8.370 nan 0.000 0.503 132 G N 0.012 109.071 108.800 0.431 0.000 2.359 132 G HA2 0.137 4.097 3.960 0.000 0.000 0.303 132 G HA3 0.137 4.097 3.960 0.000 0.000 0.303 132 G C -1.621 173.175 174.900 -0.173 0.000 1.293 132 G CA -0.923 44.335 45.100 0.263 0.000 0.964 132 G HN 0.028 nan 8.290 nan 0.000 0.531 133 I N 0.696 121.081 120.570 -0.307 0.000 2.603 133 I HA 0.696 4.866 4.170 0.000 0.000 0.300 133 I C 0.517 176.315 176.117 -0.532 0.000 1.017 133 I CA -0.915 60.180 61.300 -0.341 0.000 1.098 133 I CB 2.094 39.906 38.000 -0.313 0.000 1.279 133 I HN 0.970 nan 8.210 nan 0.000 0.437 134 A N 6.706 129.314 122.820 -0.354 0.000 2.355 134 A HA 0.826 5.146 4.320 0.000 0.000 0.317 134 A C -0.965 176.210 177.584 -0.681 0.000 1.094 134 A CA -0.527 51.179 52.037 -0.550 0.000 0.764 134 A CB 0.975 19.690 19.000 -0.475 0.000 1.230 134 A HN 0.627 nan 8.150 nan 0.000 0.448 135 L N 0.945 121.719 121.223 -0.748 0.000 2.322 135 L HA 0.618 4.958 4.340 0.000 0.000 0.279 135 L C -1.020 175.458 176.870 -0.653 0.000 1.036 135 L CA -0.405 54.113 54.840 -0.536 0.000 0.807 135 L CB 1.327 43.213 42.059 -0.289 0.000 1.226 135 L HN 0.810 nan 8.230 nan 0.000 0.433 136 W N 1.609 122.849 121.300 -0.100 0.000 2.819 136 W HA 0.417 5.077 4.660 0.000 0.000 0.337 136 W C -1.020 175.560 176.519 0.101 0.000 1.077 136 W CA -0.540 56.779 57.345 -0.043 0.000 1.226 136 W CB 1.636 31.062 29.460 -0.057 0.000 1.419 136 W HN 0.228 nan 8.180 nan 0.000 0.502 137 Y N 3.694 124.123 120.300 0.215 0.000 2.594 137 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 137 Y C -0.331 175.695 175.900 0.209 0.000 1.019 137 Y CA -0.720 57.374 58.100 -0.011 0.000 1.306 137 Y CB 0.518 38.863 38.460 -0.192 0.000 1.094 137 Y HN 0.367 nan 8.280 nan 0.000 0.534 138 T N 0.914 115.386 114.554 -0.138 0.000 2.901 138 T HA 0.385 4.735 4.350 0.000 0.000 0.293 138 T C 0.801 174.937 174.700 -0.940 0.000 1.084 138 T CA -1.030 60.862 62.100 -0.346 0.000 1.008 138 T CB 2.279 71.141 68.868 -0.010 0.000 1.170 138 T HN 0.605 nan 8.240 nan 0.000 0.509 139 R N 0.199 119.875 120.500 -1.375 0.000 2.073 139 R HA -0.043 4.297 4.340 0.000 0.000 0.234 139 R C -0.238 175.811 176.300 -0.418 0.000 1.134 139 R CA 1.464 56.904 56.100 -1.101 0.000 0.952 139 R CB -0.215 29.648 30.300 -0.729 0.000 0.850 139 R HN 0.704 nan 8.270 nan 0.000 0.433 140 D N -0.435 119.728 120.400 -0.396 0.000 2.385 140 D HA 0.252 4.893 4.640 0.000 0.000 0.254 140 D C -0.302 175.526 176.300 -0.787 0.000 1.053 140 D CA -0.340 53.395 54.000 -0.441 0.000 0.992 140 D CB 1.378 41.964 40.800 -0.357 0.000 1.145 140 D HN 0.271 nan 8.370 nan 0.000 0.523 141 R N -0.789 119.070 120.500 -1.067 0.000 2.781 141 R HA 0.617 4.957 4.340 0.000 0.000 0.269 141 R C -0.203 175.220 176.300 -1.461 0.000 1.025 141 R CA -0.916 54.025 56.100 -1.932 0.000 0.914 141 R CB 1.093 30.335 30.300 -1.763 0.000 1.236 141 R HN 0.347 nan 8.270 nan 0.000 0.465 142 L N -1.494 118.628 121.223 -1.834 0.000 5.051 142 L HA -0.197 4.143 4.340 0.000 0.000 0.432 142 L C -0.581 176.083 176.870 -0.343 0.000 1.055 142 L CA 0.458 54.873 54.840 -0.708 0.000 1.095 142 L CB -1.372 40.412 42.059 -0.458 0.000 1.957 142 L HN 0.462 nan 8.230 nan 0.000 0.727 143 V N 1.261 120.943 119.914 -0.386 0.000 2.370 143 V HA 0.400 4.520 4.120 0.000 0.000 0.279 143 V C -1.462 174.564 176.094 -0.113 0.000 1.029 143 V CA -1.137 61.035 62.300 -0.214 0.000 0.870 143 V CB 1.243 32.930 31.823 -0.227 0.000 0.984 143 V HN -0.071 nan 8.190 nan 0.000 0.451 144 P HA 0.614 nan 4.420 nan 0.000 0.276 144 P C 0.013 177.306 177.300 -0.010 0.000 1.252 144 P CA 0.126 63.228 63.100 0.003 0.000 0.802 144 P CB 1.970 33.681 31.700 0.018 0.000 1.035 145 G N -0.076 108.729 108.800 0.008 0.000 2.341 145 G HA2 0.324 4.284 3.960 0.000 0.000 0.299 145 G HA3 0.324 4.284 3.960 0.000 0.000 0.299 145 G C -2.751 172.147 174.900 -0.003 0.000 1.274 145 G CA -0.586 44.518 45.100 0.006 0.000 0.853 145 G HN 0.220 nan 8.290 nan 0.000 0.493 146 P HA 0.164 nan 4.420 nan 0.000 0.245 146 P C 0.397 177.612 177.300 -0.141 0.000 1.206 146 P CA 0.326 63.372 63.100 -0.091 0.000 0.781 146 P CB 0.457 32.127 31.700 -0.049 0.000 0.994 147 V N 2.089 122.003 119.914 -0.001 0.000 2.267 147 V HA 0.180 4.300 4.120 0.000 0.000 0.254 147 V C 0.128 176.278 176.094 0.093 0.000 1.144 147 V CA -0.481 61.799 62.300 -0.033 0.000 0.992 147 V CB -2.127 29.852 31.823 0.259 0.000 1.199 147 V HN 0.017 nan 8.190 nan 0.000 0.493 148 F N 3.210 123.140 119.950 -0.033 0.000 3.004 148 F HA -0.208 4.319 4.527 0.000 0.000 0.264 148 F C 1.632 177.469 175.800 0.062 0.000 0.979 148 F CA 1.132 59.123 58.000 -0.014 0.000 0.896 148 F CB -1.718 37.254 39.000 -0.046 0.000 0.813 148 F HN 0.772 nan 8.300 nan 0.000 0.804 149 G N -1.163 107.702 108.800 0.108 0.000 2.199 149 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 149 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 149 G C 0.318 175.296 174.900 0.131 0.000 0.982 149 G CA 0.376 45.541 45.100 0.108 0.000 0.632 149 G HN 0.977 nan 8.290 nan 0.000 0.529 150 S N -0.282 115.524 115.700 0.176 0.000 2.726 150 S HA 0.667 5.137 4.470 0.000 0.000 0.308 150 S C 0.415 175.007 174.600 -0.013 0.000 1.115 150 S CA 0.139 58.369 58.200 0.050 0.000 0.965 150 S CB 0.905 64.038 63.200 -0.111 0.000 1.145 150 S HN 0.836 nan 8.310 nan 0.000 0.532 151 K N 1.467 121.797 120.400 -0.117 0.000 2.355 151 K HA 0.194 4.514 4.320 0.000 0.000 0.270 151 K C -0.388 176.274 176.600 0.103 0.000 1.003 151 K CA -0.348 55.919 56.287 -0.033 0.000 0.957 151 K CB 0.271 32.723 32.500 -0.080 0.000 0.939 151 K HN 0.433 nan 8.250 nan 0.000 0.482 152 D N 1.324 121.831 120.400 0.178 0.000 2.398 152 D HA 0.065 4.705 4.640 0.000 0.000 0.247 152 D C -0.402 176.043 176.300 0.242 0.000 1.227 152 D CA 0.019 54.203 54.000 0.307 0.000 0.980 152 D CB 0.165 41.097 40.800 0.220 0.000 1.106 152 D HN 0.782 nan 8.370 nan 0.000 0.493 153 N N -0.494 118.302 118.700 0.160 0.000 2.740 153 N HA -0.242 4.498 4.740 0.000 0.000 0.248 153 N C -0.545 174.910 175.510 -0.092 0.000 1.062 153 N CA 0.612 53.632 53.050 -0.050 0.000 0.704 153 N CB -1.616 36.865 38.487 -0.010 0.000 0.968 153 N HN 0.290 nan 8.380 nan 0.000 0.547 154 F N -1.178 118.774 119.950 0.003 0.000 2.368 154 F HA 0.535 5.062 4.527 0.000 0.000 0.308 154 F C 0.892 176.619 175.800 -0.121 0.000 1.198 154 F CA -0.641 57.354 58.000 -0.010 0.000 1.130 154 F CB 0.671 39.699 39.000 0.046 0.000 1.300 154 F HN 0.021 nan 8.300 nan 0.000 0.537 155 H N 0.523 119.707 119.070 0.189 0.000 2.646 155 H HA 0.556 5.112 4.556 0.000 0.000 0.328 155 H C 0.374 175.842 175.328 0.234 0.000 0.998 155 H CA -0.106 56.013 56.048 0.117 0.000 1.225 155 H CB 0.865 30.628 29.762 0.002 0.000 1.457 155 H HN 1.082 nan 8.280 nan 0.000 0.505 156 G N 1.951 111.053 108.800 0.504 0.000 2.255 156 G HA2 -0.082 3.879 3.960 0.000 0.000 0.216 156 G HA3 -0.082 3.879 3.960 0.000 0.000 0.216 156 G C -1.892 173.349 174.900 0.568 0.000 1.307 156 G CA -0.753 44.705 45.100 0.596 0.000 1.162 156 G HN 0.489 nan 8.290 nan 0.000 0.494 157 L N 0.843 122.367 121.223 0.502 0.000 2.329 157 L HA 0.942 5.282 4.340 0.000 0.000 0.279 157 L C 0.288 177.262 176.870 0.173 0.000 1.014 157 L CA 0.156 55.196 54.840 0.333 0.000 0.814 157 L CB 1.452 43.659 42.059 0.247 0.000 1.257 157 L HN 1.907 nan 8.230 nan 0.000 0.424 158 A N 5.242 127.995 122.820 -0.112 0.000 2.365 158 A HA 0.846 5.166 4.320 0.000 0.000 0.318 158 A C -1.221 175.860 177.584 -0.838 0.000 1.091 158 A CA -0.454 51.118 52.037 -0.776 0.000 0.763 158 A CB 0.993 19.192 19.000 -1.335 0.000 1.248 158 A HN 0.600 nan 8.150 nan 0.000 0.442 159 I N 2.127 122.177 120.570 -0.867 0.000 2.382 159 I HA 0.434 4.604 4.170 0.000 0.000 0.286 159 I C -1.266 174.414 176.117 -0.728 0.000 1.002 159 I CA 0.044 60.945 61.300 -0.665 0.000 1.135 159 I CB 1.097 38.881 38.000 -0.361 0.000 1.288 159 I HN 0.411 nan 8.210 nan 0.000 0.448 160 F N 6.487 126.204 119.950 -0.387 0.000 2.415 160 F HA 0.527 5.054 4.527 0.000 0.000 0.348 160 F C -0.165 175.366 175.800 -0.449 0.000 1.119 160 F CA -1.044 56.626 58.000 -0.550 0.000 1.069 160 F CB 1.100 39.890 39.000 -0.350 0.000 1.124 160 F HN 0.141 nan 8.300 nan 0.000 0.472 161 L N 3.786 124.769 121.223 -0.399 0.000 2.321 161 L HA 0.304 4.644 4.340 0.000 0.000 0.272 161 L C -0.396 176.471 176.870 -0.004 0.000 1.050 161 L CA -0.165 54.535 54.840 -0.233 0.000 0.893 161 L CB 0.311 41.997 42.059 -0.622 0.000 1.272 161 L HN 0.409 nan 8.230 nan 0.000 0.435 162 D N 0.690 121.236 120.400 0.243 0.000 2.329 162 D HA 0.184 4.824 4.640 0.000 0.000 0.232 162 D C 1.146 177.822 176.300 0.627 0.000 1.088 162 D CA -0.166 54.108 54.000 0.457 0.000 0.835 162 D CB 1.588 42.788 40.800 0.666 0.000 1.078 162 D HN 0.528 nan 8.370 nan 0.000 0.495 163 T N 1.039 115.953 114.554 0.600 0.000 3.065 163 T HA 0.065 4.415 4.350 0.000 0.000 0.252 163 T C 0.424 175.465 174.700 0.569 0.000 1.099 163 T CA 0.136 62.549 62.100 0.522 0.000 1.063 163 T CB -0.138 69.020 68.868 0.482 0.000 0.948 163 T HN 0.360 nan 8.240 nan 0.000 0.506 164 Y N 2.620 123.069 120.300 0.248 0.000 2.373 164 Y HA 0.489 5.039 4.550 0.000 0.000 0.336 164 Y C -2.962 172.561 175.900 -0.629 0.000 0.979 164 Y CA -2.979 55.038 58.100 -0.140 0.000 1.080 164 Y CB 2.298 40.694 38.460 -0.107 0.000 1.190 164 Y HN -0.113 nan 8.280 nan 0.000 0.446 165 P HA 0.174 nan 4.420 nan 0.000 0.273 165 P C -0.750 175.877 177.300 -1.122 0.000 1.428 165 P CA 0.289 62.370 63.100 -1.699 0.000 0.995 165 P CB 0.609 31.538 31.700 -1.286 0.000 1.286 166 N N 1.119 119.431 118.700 -0.645 0.000 2.331 166 N HA -0.112 4.628 4.740 0.000 0.000 0.180 166 N C 0.606 175.949 175.510 -0.278 0.000 1.019 166 N CA 0.888 53.758 53.050 -0.302 0.000 0.881 166 N CB -0.242 38.073 38.487 -0.287 0.000 0.972 166 N HN 0.417 nan 8.380 nan 0.000 0.435 167 D N 0.697 120.903 120.400 -0.325 0.000 2.336 167 D HA 0.033 4.673 4.640 0.000 0.000 0.249 167 D C 0.303 176.482 176.300 -0.200 0.000 1.213 167 D CA 0.118 53.982 54.000 -0.226 0.000 0.870 167 D CB 0.591 41.258 40.800 -0.221 0.000 1.076 167 D HN 0.149 nan 8.370 nan 0.000 0.483 168 E N 1.203 121.321 120.200 -0.138 0.000 2.265 168 E HA -0.100 4.251 4.350 0.000 0.000 0.196 168 E C 0.945 177.494 176.600 -0.085 0.000 0.996 168 E CA 1.029 57.364 56.400 -0.107 0.000 0.832 168 E CB 0.209 29.869 29.700 -0.066 0.000 0.756 168 E HN 0.544 nan 8.360 nan 0.000 0.491 169 T N -2.095 112.412 114.554 -0.079 0.000 3.293 169 T HA 0.127 4.477 4.350 0.000 0.000 0.276 169 T C 0.350 175.007 174.700 -0.073 0.000 1.003 169 T CA -0.496 61.569 62.100 -0.059 0.000 0.916 169 T CB 0.458 69.306 68.868 -0.032 0.000 1.134 169 T HN -0.156 nan 8.240 nan 0.000 0.530 170 T N 1.322 115.822 114.554 -0.090 0.000 2.906 170 T HA 0.068 4.418 4.350 0.000 0.000 0.320 170 T C 0.687 175.358 174.700 -0.048 0.000 1.088 170 T CA 0.278 62.334 62.100 -0.072 0.000 1.120 170 T CB 0.485 69.348 68.868 -0.008 0.000 1.000 170 T HN 0.495 nan 8.240 nan 0.000 0.550 171 E N 2.195 122.356 120.200 -0.065 0.000 2.693 171 E HA 0.174 4.525 4.350 0.000 0.000 0.214 171 E C 0.201 176.756 176.600 -0.075 0.000 0.990 171 E CA -0.160 56.206 56.400 -0.056 0.000 1.047 171 E CB 0.672 30.337 29.700 -0.058 0.000 1.039 171 E HN 0.466 nan 8.360 nan 0.000 0.475 172 R N 0.179 120.623 120.500 -0.094 0.000 2.832 172 R HA 0.520 4.860 4.340 0.000 0.000 0.271 172 R C -0.685 175.592 176.300 -0.039 0.000 0.996 172 R CA -0.760 55.216 56.100 -0.206 0.000 0.977 172 R CB 2.354 32.237 30.300 -0.695 0.000 1.168 172 R HN -0.148 nan 8.270 nan 0.000 0.482 173 V N 2.913 122.794 119.914 -0.054 0.000 2.427 173 V HA 0.396 4.516 4.120 0.000 0.000 0.286 173 V C -0.680 175.408 176.094 -0.010 0.000 1.034 173 V CA -0.383 61.958 62.300 0.068 0.000 0.893 173 V CB 0.927 32.790 31.823 0.066 0.000 0.982 173 V HN 0.469 nan 8.190 nan 0.000 0.452 174 F N 4.508 124.498 119.950 0.067 0.000 2.483 174 F HA 0.631 5.159 4.527 0.000 0.000 0.329 174 F C -1.788 174.037 175.800 0.042 0.000 1.064 174 F CA -2.515 55.543 58.000 0.097 0.000 0.986 174 F CB 0.783 39.821 39.000 0.062 0.000 1.218 174 F HN 0.321 nan 8.300 nan 0.000 0.484 175 P HA 0.066 nan 4.420 nan 0.000 0.269 175 P C -1.694 175.661 177.300 0.092 0.000 1.215 175 P CA 0.046 63.217 63.100 0.118 0.000 0.780 175 P CB 0.336 31.755 31.700 -0.469 0.000 0.898 176 Y N 1.444 121.730 120.300 -0.024 0.000 2.354 176 Y HA 0.504 5.054 4.550 0.000 0.000 0.330 176 Y C -0.847 175.087 175.900 0.057 0.000 1.011 176 Y CA -0.757 57.239 58.100 -0.174 0.000 1.099 176 Y CB 1.058 39.089 38.460 -0.715 0.000 1.179 176 Y HN 0.185 nan 8.280 nan 0.000 0.442 177 I N 5.990 126.369 120.570 -0.318 0.000 2.359 177 I HA 0.544 4.714 4.170 0.000 0.000 0.294 177 I C -0.339 175.627 176.117 -0.252 0.000 0.987 177 I CA -0.305 60.891 61.300 -0.174 0.000 1.225 177 I CB 1.359 39.272 38.000 -0.146 0.000 1.366 177 I HN 0.689 nan 8.210 nan 0.000 0.466 178 S N 5.327 121.025 115.700 -0.004 0.000 2.651 178 S HA 0.842 5.312 4.470 0.000 0.000 0.279 178 S C -0.728 173.864 174.600 -0.014 0.000 1.148 178 S CA -0.799 57.452 58.200 0.086 0.000 0.837 178 S CB 2.024 65.451 63.200 0.380 0.000 1.138 178 S HN 0.484 nan 8.310 nan 0.000 0.478 179 V N -1.272 118.647 119.914 0.007 0.000 2.864 179 V HA 0.887 5.007 4.120 0.000 0.000 0.314 179 V C -0.590 175.516 176.094 0.022 0.000 1.073 179 V CA -0.845 61.395 62.300 -0.099 0.000 0.956 179 V CB 1.502 33.290 31.823 -0.058 0.000 1.023 179 V HN 1.179 nan 8.190 nan 0.000 0.435 180 M N 3.356 122.940 119.600 -0.026 0.000 2.378 180 M HA 0.768 5.248 4.480 0.000 0.000 0.289 180 M C -2.235 174.210 176.300 0.241 0.000 1.136 180 M CA -0.456 54.967 55.300 0.205 0.000 0.917 180 M CB 2.320 35.181 32.600 0.436 0.000 1.669 180 M HN 0.639 nan 8.290 nan 0.000 0.461 181 V N 4.165 124.218 119.914 0.231 0.000 2.495 181 V HA 0.625 4.745 4.120 0.000 0.000 0.298 181 V C -0.724 175.453 176.094 0.139 0.000 1.031 181 V CA -0.671 61.756 62.300 0.212 0.000 0.871 181 V CB 1.904 33.808 31.823 0.135 0.000 0.988 181 V HN 0.868 nan 8.190 nan 0.000 0.432 182 N N 3.099 121.844 118.700 0.074 0.000 2.260 182 N HA 0.365 5.105 4.740 0.000 0.000 0.293 182 N C -0.674 174.756 175.510 -0.134 0.000 1.058 182 N CA -0.452 52.479 53.050 -0.198 0.000 0.824 182 N CB 2.081 40.035 38.487 -0.889 0.000 1.551 182 N HN 0.563 nan 8.380 nan 0.000 0.475 183 N N 1.596 120.205 118.700 -0.152 0.000 2.535 183 N HA 0.297 5.037 4.740 0.000 0.000 0.294 183 N C 0.700 175.987 175.510 -0.371 0.000 1.408 183 N CA 0.583 53.567 53.050 -0.110 0.000 0.927 183 N CB -0.275 38.238 38.487 0.042 0.000 1.276 183 N HN 0.832 nan 8.380 nan 0.000 0.505 184 G N -0.903 107.461 108.800 -0.726 0.000 2.268 184 G HA2 -0.302 3.658 3.960 0.000 0.000 0.240 184 G HA3 -0.302 3.658 3.960 0.000 0.000 0.240 184 G C 1.194 175.920 174.900 -0.290 0.000 1.010 184 G CA 0.482 45.124 45.100 -0.762 0.000 0.618 184 G HN 0.359 nan 8.290 nan 0.000 0.516 185 S N 0.150 115.736 115.700 -0.189 0.000 2.446 185 S HA 0.335 4.805 4.470 0.000 0.000 0.225 185 S C 1.109 175.666 174.600 -0.071 0.000 1.016 185 S CA 0.402 58.549 58.200 -0.089 0.000 0.943 185 S CB -0.033 63.139 63.200 -0.046 0.000 0.786 185 S HN 0.493 nan 8.310 nan 0.000 0.508 186 L N 1.477 122.637 121.223 -0.105 0.000 2.350 186 L HA 0.426 4.766 4.340 0.000 0.000 0.275 186 L C 0.303 177.175 176.870 0.003 0.000 1.099 186 L CA -0.406 54.414 54.840 -0.033 0.000 0.808 186 L CB 1.203 43.257 42.059 -0.009 0.000 1.149 186 L HN 0.010 nan 8.230 nan 0.000 0.442 187 S N 1.772 117.524 115.700 0.087 0.000 2.462 187 S HA 0.292 4.762 4.470 0.000 0.000 0.294 187 S C -0.724 174.041 174.600 0.274 0.000 1.144 187 S CA -0.538 57.760 58.200 0.163 0.000 1.088 187 S CB 0.518 63.791 63.200 0.121 0.000 1.009 187 S HN 0.374 nan 8.310 nan 0.000 0.484 188 Y N 4.301 124.753 120.300 0.255 0.000 2.537 188 Y HA 0.223 4.774 4.550 0.000 0.000 0.339 188 Y C 0.268 176.286 175.900 0.197 0.000 1.066 188 Y CA -0.272 57.990 58.100 0.269 0.000 1.357 188 Y CB 0.403 39.042 38.460 0.299 0.000 1.175 188 Y HN 0.628 nan 8.280 nan 0.000 0.525 189 D N 4.933 125.168 120.400 -0.275 0.000 2.453 189 D HA 0.009 4.649 4.640 0.000 0.000 0.223 189 D C 0.962 176.975 176.300 -0.479 0.000 1.183 189 D CA 0.170 54.068 54.000 -0.171 0.000 0.933 189 D CB -0.038 40.856 40.800 0.157 0.000 1.038 189 D HN 0.886 nan 8.370 nan 0.000 0.513 190 H N 2.124 120.965 119.070 -0.381 0.000 2.352 190 H HA -0.176 4.380 4.556 0.000 0.000 0.299 190 H C 1.909 177.140 175.328 -0.161 0.000 1.097 190 H CA 2.447 58.345 56.048 -0.251 0.000 1.311 190 H CB 0.291 30.041 29.762 -0.019 0.000 1.377 190 H HN 0.344 nan 8.280 nan 0.000 0.504 191 S N -0.609 115.014 115.700 -0.128 0.000 2.440 191 S HA -0.104 4.366 4.470 0.000 0.000 0.238 191 S C 1.339 175.828 174.600 -0.185 0.000 1.010 191 S CA 1.086 59.210 58.200 -0.126 0.000 0.972 191 S CB -0.005 63.195 63.200 -0.001 0.000 0.774 191 S HN 0.355 nan 8.310 nan 0.000 0.501 192 K N 1.027 121.282 120.400 -0.241 0.000 2.564 192 K HA 0.179 4.499 4.320 0.000 0.000 0.205 192 K C -0.603 175.771 176.600 -0.376 0.000 1.053 192 K CA 0.091 56.190 56.287 -0.315 0.000 1.072 192 K CB 0.103 32.372 32.500 -0.385 0.000 0.822 192 K HN 0.313 nan 8.250 nan 0.000 0.497 193 D N 1.140 121.344 120.400 -0.326 0.000 2.737 193 D HA -0.187 4.453 4.640 0.000 0.000 0.233 193 D C 0.743 176.948 176.300 -0.159 0.000 1.155 193 D CA 1.349 55.274 54.000 -0.125 0.000 0.667 193 D CB -1.374 39.500 40.800 0.123 0.000 1.060 193 D HN 0.568 nan 8.370 nan 0.000 0.427 194 G N 0.485 108.934 108.800 -0.585 0.000 2.258 194 G HA2 -0.466 3.494 3.960 0.000 0.000 0.274 194 G HA3 -0.466 3.494 3.960 0.000 0.000 0.274 194 G C 1.090 175.871 174.900 -0.198 0.000 1.021 194 G CA 1.041 45.892 45.100 -0.415 0.000 0.798 194 G HN 0.593 nan 8.290 nan 0.000 0.507 195 R N -0.803 119.407 120.500 -0.484 0.000 2.140 195 R HA -0.196 4.144 4.340 0.000 0.000 0.250 195 R C 2.224 178.343 176.300 -0.301 0.000 1.150 195 R CA 2.574 58.354 56.100 -0.533 0.000 0.966 195 R CB -0.361 29.331 30.300 -1.013 0.000 0.869 195 R HN 0.703 nan 8.270 nan 0.000 0.445 196 W N -0.716 120.597 121.300 0.022 0.000 2.678 196 W HA 0.006 4.666 4.660 0.000 0.000 0.256 196 W C 1.743 178.305 176.519 0.072 0.000 1.280 196 W CA 0.829 58.192 57.345 0.030 0.000 1.345 196 W CB 0.098 29.563 29.460 0.008 0.000 1.118 196 W HN 0.174 nan 8.180 nan 0.000 0.629 197 T N -3.154 111.572 114.554 0.286 0.000 3.043 197 T HA 0.090 4.440 4.350 0.000 0.000 0.272 197 T C 0.265 175.146 174.700 0.301 0.000 0.990 197 T CA -0.458 61.817 62.100 0.292 0.000 0.897 197 T CB -0.137 68.934 68.868 0.339 0.000 1.111 197 T HN 0.068 nan 8.240 nan 0.000 0.529 198 E N 1.475 121.832 120.200 0.262 0.000 2.351 198 E HA 0.163 4.513 4.350 0.000 0.000 0.266 198 E C 0.571 177.309 176.600 0.230 0.000 1.031 198 E CA -0.263 56.300 56.400 0.272 0.000 0.911 198 E CB 0.509 30.350 29.700 0.235 0.000 0.986 198 E HN 0.386 nan 8.360 nan 0.000 0.446 199 L N 3.472 124.832 121.223 0.229 0.000 2.095 199 L HA 0.165 4.505 4.340 0.000 0.000 0.204 199 L C 0.832 177.813 176.870 0.184 0.000 1.080 199 L CA 0.895 55.866 54.840 0.218 0.000 0.759 199 L CB -0.085 42.091 42.059 0.195 0.000 0.914 199 L HN 0.639 nan 8.230 nan 0.000 0.439 200 A N -1.525 121.393 122.820 0.163 0.000 2.567 200 A HA 0.673 4.993 4.320 0.000 0.000 0.291 200 A C -0.788 176.871 177.584 0.125 0.000 1.048 200 A CA 0.138 52.255 52.037 0.133 0.000 0.661 200 A CB 0.881 19.934 19.000 0.089 0.000 1.288 200 A HN 0.127 nan 8.150 nan 0.000 0.424 201 G N -1.587 107.265 108.800 0.086 0.000 2.495 201 G HA2 0.757 4.717 3.960 0.000 0.000 0.294 201 G HA3 0.757 4.717 3.960 0.000 0.000 0.294 201 G C -0.747 173.978 174.900 -0.292 0.000 1.397 201 G CA 0.352 45.380 45.100 -0.121 0.000 0.790 201 G HN 2.641 nan 8.290 nan 0.000 0.486 202 c N -1.518 116.623 118.600 -0.765 0.000 3.171 202 c HA 0.846 5.417 4.570 0.000 0.000 0.336 202 c C 0.156 173.854 174.090 -0.653 0.000 1.198 202 c CA -0.242 55.805 56.329 -0.471 0.000 1.319 202 c CB 1.014 43.408 42.510 -0.194 0.000 1.682 202 c HN 1.199 nan 8.230 nan 0.000 0.497 203 T N 1.380 115.804 114.554 -0.217 0.000 2.898 203 T HA 0.584 4.934 4.350 0.000 0.000 0.301 203 T C 0.078 174.762 174.700 -0.027 0.000 1.049 203 T CA 0.779 62.842 62.100 -0.062 0.000 1.095 203 T CB 0.376 69.286 68.868 0.070 0.000 0.976 203 T HN 2.266 nan 8.240 nan 0.000 0.539 204 A N 3.458 126.303 122.820 0.041 0.000 2.491 204 A HA 0.466 4.786 4.320 0.000 0.000 0.293 204 A C -1.087 176.568 177.584 0.118 0.000 1.047 204 A CA -0.765 51.361 52.037 0.149 0.000 0.735 204 A CB 1.470 20.645 19.000 0.292 0.000 1.281 204 A HN 0.735 nan 8.150 nan 0.000 0.398 205 D N 2.455 122.922 120.400 0.112 0.000 2.468 205 D HA 0.454 5.094 4.640 0.000 0.000 0.218 205 D C 0.190 176.560 176.300 0.117 0.000 1.155 205 D CA -0.191 53.826 54.000 0.027 0.000 0.924 205 D CB -0.202 40.623 40.800 0.040 0.000 1.029 205 D HN 0.434 nan 8.370 nan 0.000 0.515 206 F N 0.940 120.961 119.950 0.118 0.000 2.746 206 F HA 0.444 4.971 4.527 0.000 0.000 0.320 206 F C 0.457 176.318 175.800 0.102 0.000 1.097 206 F CA -0.882 57.208 58.000 0.150 0.000 1.195 206 F CB 0.155 39.362 39.000 0.344 0.000 1.056 206 F HN -0.143 nan 8.300 nan 0.000 0.562 207 R N 1.810 122.265 120.500 -0.076 0.000 2.410 207 R HA 0.221 4.561 4.340 0.000 0.000 0.288 207 R C -0.042 176.229 176.300 -0.047 0.000 1.051 207 R CA -0.469 55.610 56.100 -0.035 0.000 1.021 207 R CB 0.253 30.416 30.300 -0.228 0.000 1.032 207 R HN 0.144 nan 8.270 nan 0.000 0.481 208 N N 1.566 120.253 118.700 -0.021 0.000 2.721 208 N HA -0.171 4.569 4.740 0.000 0.000 0.249 208 N C -0.959 174.486 175.510 -0.108 0.000 1.072 208 N CA 1.007 54.026 53.050 -0.051 0.000 0.710 208 N CB -0.575 37.882 38.487 -0.051 0.000 0.993 208 N HN 0.422 nan 8.380 nan 0.000 0.547 209 R N 0.495 120.897 120.500 -0.163 0.000 2.459 209 R HA 0.191 4.531 4.340 0.000 0.000 0.281 209 R C 0.823 176.899 176.300 -0.373 0.000 1.050 209 R CA -0.396 55.508 56.100 -0.325 0.000 1.055 209 R CB 0.462 30.485 30.300 -0.460 0.000 1.045 209 R HN 0.034 nan 8.270 nan 0.000 0.495 210 D N 1.484 121.644 120.400 -0.399 0.000 2.324 210 D HA 0.010 4.650 4.640 0.000 0.000 0.235 210 D C 0.375 176.587 176.300 -0.147 0.000 1.095 210 D CA 0.699 54.573 54.000 -0.210 0.000 0.871 210 D CB 0.134 40.889 40.800 -0.075 0.000 0.906 210 D HN 0.525 nan 8.370 nan 0.000 0.522 211 H N -2.088 116.944 119.070 -0.064 0.000 2.990 211 H HA 0.327 4.883 4.556 0.000 0.000 0.343 211 H C -0.872 174.387 175.328 -0.114 0.000 1.270 211 H CA -0.868 55.140 56.048 -0.067 0.000 1.118 211 H CB 0.775 30.510 29.762 -0.046 0.000 1.861 211 H HN -0.327 nan 8.280 nan 0.000 0.544 212 D N 1.993 122.421 120.400 0.047 0.000 2.414 212 D HA 0.169 4.809 4.640 0.000 0.000 0.242 212 D C 0.309 176.416 176.300 -0.322 0.000 1.129 212 D CA 0.532 54.392 54.000 -0.234 0.000 0.885 212 D CB 1.230 41.753 40.800 -0.460 0.000 1.198 212 D HN 0.595 nan 8.370 nan 0.000 0.437 213 T N -0.823 113.329 114.554 -0.669 0.000 2.841 213 T HA 0.714 5.064 4.350 0.000 0.000 0.283 213 T C -0.534 173.586 174.700 -0.968 0.000 1.000 213 T CA -0.817 60.918 62.100 -0.609 0.000 0.977 213 T CB 0.615 69.101 68.868 -0.637 0.000 0.979 213 T HN 0.138 nan 8.240 nan 0.000 0.446 214 F N 1.058 120.928 119.950 -0.133 0.000 2.603 214 F HA 0.824 5.351 4.527 0.000 0.000 0.317 214 F C -0.672 175.434 175.800 0.511 0.000 1.066 214 F CA -1.444 56.658 58.000 0.170 0.000 0.941 214 F CB 1.999 41.059 39.000 0.099 0.000 1.291 214 F HN 0.581 nan 8.300 nan 0.000 0.472 215 L N 1.530 123.212 121.223 0.765 0.000 2.401 215 L HA 0.930 5.270 4.340 0.000 0.000 0.266 215 L C -1.221 175.777 176.870 0.214 0.000 0.991 215 L CA -0.481 54.635 54.840 0.461 0.000 0.818 215 L CB 1.993 44.174 42.059 0.203 0.000 1.321 215 L HN 0.773 nan 8.230 nan 0.000 0.413 216 A N 3.754 126.458 122.820 -0.194 0.000 2.355 216 A HA 0.842 5.162 4.320 0.000 0.000 0.317 216 A C -1.634 175.855 177.584 -0.159 0.000 1.094 216 A CA -0.538 51.278 52.037 -0.368 0.000 0.764 216 A CB 1.758 19.976 19.000 -1.304 0.000 1.230 216 A HN 0.450 nan 8.150 nan 0.000 0.448 217 V N 2.883 122.808 119.914 0.019 0.000 2.409 217 V HA 0.506 4.626 4.120 0.000 0.000 0.290 217 V C 0.044 176.217 176.094 0.133 0.000 1.017 217 V CA -0.533 61.819 62.300 0.085 0.000 0.841 217 V CB 1.348 33.294 31.823 0.206 0.000 1.003 217 V HN 0.935 nan 8.190 nan 0.000 0.426 218 R N 3.643 124.123 120.500 -0.034 0.000 2.445 218 R HA 0.567 4.907 4.340 0.000 0.000 0.308 218 R C -2.025 174.102 176.300 -0.287 0.000 0.961 218 R CA -0.611 55.408 56.100 -0.135 0.000 0.862 218 R CB 1.636 31.855 30.300 -0.134 0.000 1.144 218 R HN 0.665 nan 8.270 nan 0.000 0.447 219 Y N 2.379 122.191 120.300 -0.814 0.000 2.329 219 Y HA 0.408 4.958 4.550 0.000 0.000 0.328 219 Y C -1.496 173.991 175.900 -0.688 0.000 0.992 219 Y CA -0.362 57.206 58.100 -0.886 0.000 1.151 219 Y CB 1.822 39.428 38.460 -1.423 0.000 1.150 219 Y HN 0.588 nan 8.280 nan 0.000 0.450 220 S N 6.167 121.311 115.700 -0.926 0.000 2.584 220 S HA 0.472 4.942 4.470 0.000 0.000 0.280 220 S C -0.969 173.326 174.600 -0.509 0.000 1.162 220 S CA -0.741 57.060 58.200 -0.664 0.000 0.951 220 S CB 0.677 63.655 63.200 -0.370 0.000 1.108 220 S HN 0.842 nan 8.310 nan 0.000 0.464 221 R N 2.897 123.188 120.500 -0.348 0.000 3.333 221 R HA -0.211 4.129 4.340 0.000 0.000 0.256 221 R C 1.147 177.329 176.300 -0.198 0.000 1.010 221 R CA 0.965 56.979 56.100 -0.143 0.000 0.680 221 R CB -2.101 28.137 30.300 -0.104 0.000 1.102 221 R HN 1.771 nan 8.270 nan 0.000 0.440 222 G N -0.165 108.444 108.800 -0.320 0.000 2.212 222 G HA2 -0.414 3.546 3.960 0.000 0.000 0.266 222 G HA3 -0.414 3.546 3.960 0.000 0.000 0.266 222 G C 0.162 175.017 174.900 -0.076 0.000 0.978 222 G CA 0.559 45.593 45.100 -0.110 0.000 0.632 222 G HN 0.504 nan 8.290 nan 0.000 0.537 223 R N 0.048 120.430 120.500 -0.196 0.000 2.229 223 R HA 0.635 4.975 4.340 0.000 0.000 0.328 223 R C -0.807 175.448 176.300 -0.074 0.000 1.009 223 R CA -0.788 55.244 56.100 -0.113 0.000 0.864 223 R CB 0.514 30.735 30.300 -0.133 0.000 1.085 223 R HN 0.247 nan 8.270 nan 0.000 0.453 224 L N 3.977 125.215 121.223 0.024 0.000 2.305 224 L HA 0.458 4.799 4.340 0.000 0.000 0.284 224 L C -1.251 175.607 176.870 -0.020 0.000 1.013 224 L CA 0.155 55.021 54.840 0.043 0.000 0.819 224 L CB 2.144 44.250 42.059 0.078 0.000 1.227 224 L HN 0.616 nan 8.230 nan 0.000 0.417 225 T N 4.431 118.954 114.554 -0.053 0.000 2.841 225 T HA 0.620 4.971 4.350 0.000 0.000 0.285 225 T C -0.800 173.856 174.700 -0.074 0.000 0.991 225 T CA -0.458 61.603 62.100 -0.065 0.000 0.966 225 T CB 1.602 70.418 68.868 -0.088 0.000 0.962 225 T HN 0.290 nan 8.240 nan 0.000 0.438 226 V N 4.731 124.605 119.914 -0.066 0.000 2.459 226 V HA 0.603 4.723 4.120 0.000 0.000 0.295 226 V C -0.293 175.759 176.094 -0.070 0.000 1.029 226 V CA -0.675 61.579 62.300 -0.076 0.000 0.874 226 V CB 1.518 33.300 31.823 -0.068 0.000 0.985 226 V HN 0.859 nan 8.190 nan 0.000 0.438 227 M N 3.692 123.231 119.600 -0.102 0.000 2.591 227 M HA 0.649 5.129 4.480 0.000 0.000 0.306 227 M C -0.304 176.096 176.300 0.167 0.000 1.190 227 M CA -0.418 54.876 55.300 -0.009 0.000 0.889 227 M CB 2.844 35.371 32.600 -0.122 0.000 1.728 227 M HN 0.766 nan 8.290 nan 0.000 0.458 228 T N -2.650 112.099 114.554 0.326 0.000 2.908 228 T HA 0.645 4.995 4.350 0.000 0.000 0.290 228 T C -1.323 173.635 174.700 0.430 0.000 1.034 228 T CA -0.761 61.586 62.100 0.410 0.000 1.010 228 T CB 1.943 70.966 68.868 0.259 0.000 1.068 228 T HN 0.629 nan 8.240 nan 0.000 0.481 229 D N 1.618 122.223 120.400 0.342 0.000 2.363 229 D HA 0.354 4.995 4.640 0.000 0.000 0.258 229 D C 0.142 176.542 176.300 0.167 0.000 1.259 229 D CA -0.646 53.397 54.000 0.072 0.000 0.921 229 D CB 0.113 40.708 40.800 -0.342 0.000 1.201 229 D HN 0.571 nan 8.370 nan 0.000 0.524 230 L N 1.328 122.644 121.223 0.155 0.000 2.920 230 L HA 0.336 4.676 4.340 0.000 0.000 0.257 230 L C 1.100 178.125 176.870 0.258 0.000 1.150 230 L CA -0.047 54.920 54.840 0.211 0.000 0.959 230 L CB 0.736 42.944 42.059 0.248 0.000 1.321 230 L HN 0.106 nan 8.230 nan 0.000 0.555 231 E N 0.032 120.280 120.200 0.081 0.000 2.548 231 E HA 0.034 4.384 4.350 0.000 0.000 0.206 231 E C -0.360 176.042 176.600 -0.329 0.000 1.005 231 E CA 0.103 56.500 56.400 -0.006 0.000 0.951 231 E CB 0.487 30.193 29.700 0.010 0.000 1.035 231 E HN 0.161 nan 8.360 nan 0.000 0.470 232 D N 1.019 121.121 120.400 -0.497 0.000 2.981 232 D HA -0.181 4.460 4.640 0.000 0.000 0.223 232 D C 0.484 176.610 176.300 -0.290 0.000 1.151 232 D CA 0.834 54.503 54.000 -0.553 0.000 0.827 232 D CB -0.833 39.404 40.800 -0.938 0.000 1.101 232 D HN 0.141 nan 8.370 nan 0.000 0.426 233 K N 0.009 120.279 120.400 -0.217 0.000 2.393 233 K HA 0.055 4.375 4.320 0.000 0.000 0.193 233 K C 0.836 177.316 176.600 -0.202 0.000 1.026 233 K CA 0.413 56.596 56.287 -0.173 0.000 1.064 233 K CB 0.107 32.531 32.500 -0.127 0.000 0.833 233 K HN 0.239 nan 8.250 nan 0.000 0.521 234 N N 2.342 120.883 118.700 -0.264 0.000 2.727 234 N HA -0.201 4.539 4.740 0.000 0.000 0.249 234 N C -1.535 173.743 175.510 -0.386 0.000 1.048 234 N CA 0.919 53.759 53.050 -0.351 0.000 0.714 234 N CB -0.886 37.442 38.487 -0.265 0.000 0.959 234 N HN 0.364 nan 8.380 nan 0.000 0.544 235 E N -0.997 118.963 120.200 -0.401 0.000 2.383 235 E HA 0.315 4.665 4.350 0.000 0.000 0.275 235 E C -0.923 175.476 176.600 -0.336 0.000 0.918 235 E CA -0.700 55.511 56.400 -0.316 0.000 0.764 235 E CB 0.876 30.492 29.700 -0.141 0.000 1.252 235 E HN 0.248 nan 8.360 nan 0.000 0.449 236 W N 2.692 123.941 121.300 -0.086 0.000 2.308 236 W HA 0.292 4.952 4.660 0.000 0.000 0.311 236 W C 0.300 176.797 176.519 -0.037 0.000 1.088 236 W CA -0.611 56.693 57.345 -0.067 0.000 1.309 236 W CB 0.903 30.313 29.460 -0.083 0.000 1.229 236 W HN 0.109 nan 8.180 nan 0.000 0.427 237 K N 3.980 124.526 120.400 0.243 0.000 2.156 237 K HA 0.130 4.450 4.320 0.000 0.000 0.271 237 K C 0.227 176.902 176.600 0.125 0.000 0.995 237 K CA -0.585 55.786 56.287 0.140 0.000 0.890 237 K CB 0.700 33.260 32.500 0.101 0.000 1.073 237 K HN 0.477 nan 8.250 nan 0.000 0.454 238 N N 3.561 122.306 118.700 0.075 0.000 2.492 238 N HA -0.056 4.684 4.740 0.000 0.000 0.262 238 N C 0.215 175.742 175.510 0.029 0.000 1.202 238 N CA -0.057 53.017 53.050 0.040 0.000 0.926 238 N CB 0.954 39.453 38.487 0.020 0.000 1.078 238 N HN 0.702 nan 8.380 nan 0.000 0.454 239 c N 4.442 123.047 118.600 0.008 0.000 2.341 239 c HA 0.484 5.054 4.570 0.000 0.000 0.372 239 c C 0.374 174.445 174.090 -0.032 0.000 1.430 239 c CA -0.061 56.257 56.329 -0.018 0.000 2.316 239 c CB -0.234 42.258 42.510 -0.030 0.000 2.416 239 c HN 0.709 nan 8.230 nan 0.000 0.583 240 I N 1.622 122.174 120.570 -0.030 0.000 2.619 240 I HA 0.453 4.623 4.170 0.000 0.000 0.292 240 I C -1.708 174.399 176.117 -0.017 0.000 1.100 240 I CA -0.063 61.224 61.300 -0.021 0.000 1.043 240 I CB 1.910 39.892 38.000 -0.029 0.000 1.239 240 I HN 0.148 nan 8.210 nan 0.000 0.420 241 D N 6.804 127.201 120.400 -0.005 0.000 2.375 241 D HA 0.509 5.149 4.640 0.000 0.000 0.241 241 D C -1.234 175.067 176.300 0.001 0.000 1.361 241 D CA -0.119 53.875 54.000 -0.011 0.000 0.995 241 D CB 1.371 42.163 40.800 -0.013 0.000 1.312 241 D HN 0.460 nan 8.370 nan 0.000 0.576 242 I N -0.442 120.129 120.570 0.001 0.000 2.934 242 I HA 0.797 4.967 4.170 0.000 0.000 0.306 242 I C -0.182 175.930 176.117 -0.010 0.000 1.110 242 I CA -0.753 60.552 61.300 0.008 0.000 1.019 242 I CB 2.393 40.408 38.000 0.025 0.000 1.227 242 I HN 0.173 nan 8.210 nan 0.000 0.434 243 T N -1.219 113.322 114.554 -0.022 0.000 2.888 243 T HA 0.701 5.051 4.350 0.000 0.000 0.288 243 T C 0.692 175.349 174.700 -0.073 0.000 1.063 243 T CA -0.322 61.755 62.100 -0.039 0.000 1.010 243 T CB 1.183 70.029 68.868 -0.038 0.000 1.214 243 T HN 1.892 nan 8.240 nan 0.000 0.533 244 G N -0.272 108.487 108.800 -0.070 0.000 2.143 244 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 244 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 244 G C -0.008 174.828 174.900 -0.107 0.000 0.991 244 G CA -0.021 45.015 45.100 -0.106 0.000 0.689 244 G HN 1.133 nan 8.290 nan 0.000 0.522 245 V N 2.106 122.014 119.914 -0.011 0.000 2.408 245 V HA 0.440 4.560 4.120 0.000 0.000 0.267 245 V C 0.640 176.822 176.094 0.146 0.000 1.047 245 V CA -0.440 61.890 62.300 0.050 0.000 0.937 245 V CB 1.078 32.970 31.823 0.115 0.000 0.999 245 V HN 0.313 nan 8.190 nan 0.000 0.472 246 R N 6.139 126.676 120.500 0.062 0.000 2.265 246 R HA 0.686 5.026 4.340 0.000 0.000 0.328 246 R C -1.075 175.263 176.300 0.062 0.000 0.969 246 R CA -0.399 55.746 56.100 0.076 0.000 0.832 246 R CB 1.534 31.832 30.300 -0.002 0.000 1.139 246 R HN 0.584 nan 8.270 nan 0.000 0.457 247 L N 4.611 125.901 121.223 0.111 0.000 2.422 247 L HA 0.537 4.877 4.340 0.000 0.000 0.264 247 L C -2.200 174.716 176.870 0.077 0.000 0.984 247 L CA -2.090 52.770 54.840 0.033 0.000 0.819 247 L CB 2.980 44.980 42.059 -0.099 0.000 1.330 247 L HN 0.327 nan 8.230 nan 0.000 0.410 248 P HA 0.207 nan 4.420 nan 0.000 0.276 248 P C -0.600 176.686 177.300 -0.024 0.000 1.261 248 P CA -0.362 62.673 63.100 -0.109 0.000 0.800 248 P CB 0.863 32.359 31.700 -0.340 0.000 1.066 249 T N -4.243 110.381 114.554 0.118 0.000 2.816 249 T HA 0.477 4.827 4.350 0.000 0.000 0.282 249 T C 1.112 175.693 174.700 -0.199 0.000 0.993 249 T CA 0.236 62.387 62.100 0.085 0.000 0.994 249 T CB 0.000 69.001 68.868 0.222 0.000 1.025 249 T HN 0.814 nan 8.240 nan 0.000 0.529 250 G N -0.496 107.946 108.800 -0.597 0.000 2.141 250 G HA2 -0.188 3.772 3.960 0.000 0.000 0.242 250 G HA3 -0.188 3.772 3.960 0.000 0.000 0.242 250 G C -0.166 174.384 174.900 -0.583 0.000 0.982 250 G CA -0.076 44.423 45.100 -1.002 0.000 0.662 250 G HN 0.708 nan 8.290 nan 0.000 0.527 251 Y N -0.490 119.317 120.300 -0.823 0.000 2.392 251 Y HA 0.679 5.230 4.550 0.000 0.000 0.323 251 Y C 0.711 176.004 175.900 -1.011 0.000 1.291 251 Y CA -1.982 55.522 58.100 -0.994 0.000 1.345 251 Y CB 0.480 38.035 38.460 -1.508 0.000 1.320 251 Y HN 0.139 nan 8.280 nan 0.000 0.518 252 Y N 0.331 120.350 120.300 -0.468 0.000 2.342 252 Y HA 0.345 4.895 4.550 0.000 0.000 0.334 252 Y C -0.642 175.187 175.900 -0.119 0.000 1.067 252 Y CA -0.783 57.190 58.100 -0.212 0.000 1.128 252 Y CB 0.603 39.063 38.460 0.001 0.000 1.200 252 Y HN 0.248 nan 8.280 nan 0.000 0.464 253 F N 1.667 121.763 119.950 0.243 0.000 2.443 253 F HA 0.552 5.079 4.527 0.000 0.000 0.353 253 F C 0.868 176.802 175.800 0.224 0.000 1.101 253 F CA -0.018 58.114 58.000 0.220 0.000 1.226 253 F CB 0.795 39.862 39.000 0.112 0.000 1.140 253 F HN 0.544 nan 8.300 nan 0.000 0.557 254 G N 0.403 109.258 108.800 0.092 0.000 2.684 254 G HA2 0.754 4.714 3.960 0.000 0.000 0.290 254 G HA3 0.754 4.714 3.960 0.000 0.000 0.290 254 G C -2.210 172.469 174.900 -0.368 0.000 1.425 254 G CA -0.702 44.011 45.100 -0.645 0.000 0.822 254 G HN 0.843 nan 8.290 nan 0.000 0.482 255 A N -0.240 122.315 122.820 -0.441 0.000 2.475 255 A HA 0.961 5.281 4.320 0.000 0.000 0.301 255 A C -0.101 177.405 177.584 -0.129 0.000 1.059 255 A CA 0.099 52.019 52.037 -0.197 0.000 0.710 255 A CB 1.776 20.658 19.000 -0.196 0.000 1.288 255 A HN 2.153 nan 8.150 nan 0.000 0.408 256 S N -0.102 115.635 115.700 0.061 0.000 2.618 256 S HA 0.960 5.430 4.470 0.000 0.000 0.277 256 S C -0.508 174.143 174.600 0.084 0.000 1.138 256 S CA -0.143 58.139 58.200 0.136 0.000 0.844 256 S CB 1.700 65.109 63.200 0.350 0.000 1.127 256 S HN 2.427 nan 8.310 nan 0.000 0.474 257 A N -0.117 122.743 122.820 0.065 0.000 2.587 257 A HA 0.988 5.308 4.320 0.000 0.000 0.293 257 A C -0.184 177.402 177.584 0.002 0.000 1.087 257 A CA -0.453 51.553 52.037 -0.052 0.000 0.692 257 A CB 1.308 20.170 19.000 -0.230 0.000 1.291 257 A HN 1.797 nan 8.150 nan 0.000 0.407 258 G N -0.461 108.318 108.800 -0.036 0.000 2.619 258 G HA2 0.771 4.731 3.960 0.000 0.000 0.296 258 G HA3 0.771 4.731 3.960 0.000 0.000 0.296 258 G C -0.612 174.313 174.900 0.042 0.000 1.334 258 G CA 0.083 45.188 45.100 0.007 0.000 0.934 258 G HN 1.495 nan 8.290 nan 0.000 0.476 259 T N -1.923 112.669 114.554 0.064 0.000 2.906 259 T HA 0.826 5.177 4.350 0.000 0.000 0.295 259 T C 0.459 175.170 174.700 0.018 0.000 1.061 259 T CA 0.078 62.231 62.100 0.088 0.000 1.000 259 T CB 2.066 71.002 68.868 0.113 0.000 1.103 259 T HN 1.150 nan 8.240 nan 0.000 0.486 260 G N 0.299 109.100 108.800 0.002 0.000 3.407 260 G HA2 0.361 4.321 3.960 0.000 0.000 0.187 260 G HA3 0.361 4.321 3.960 0.000 0.000 0.187 260 G C 0.130 175.013 174.900 -0.029 0.000 1.262 260 G CA -0.356 44.730 45.100 -0.024 0.000 0.808 260 G HN 0.648 nan 8.290 nan 0.000 0.687 261 D N 0.247 120.618 120.400 -0.048 0.000 2.264 261 D HA 0.033 4.673 4.640 0.000 0.000 0.208 261 D C 0.852 177.105 176.300 -0.079 0.000 0.966 261 D CA 0.665 54.631 54.000 -0.056 0.000 0.864 261 D CB 0.284 41.048 40.800 -0.060 0.000 0.933 261 D HN 0.031 nan 8.370 nan 0.000 0.499 262 L N 0.339 121.492 121.223 -0.117 0.000 2.331 262 L HA 0.343 4.683 4.340 0.000 0.000 0.275 262 L C 0.514 177.365 176.870 -0.031 0.000 1.022 262 L CA -0.546 54.215 54.840 -0.131 0.000 0.812 262 L CB 1.912 43.775 42.059 -0.327 0.000 1.257 262 L HN -0.138 nan 8.230 nan 0.000 0.435 263 S N -0.151 115.555 115.700 0.010 0.000 2.732 263 S HA 0.812 5.283 4.470 0.000 0.000 0.293 263 S C -1.472 173.155 174.600 0.046 0.000 1.159 263 S CA -0.793 57.441 58.200 0.056 0.000 0.847 263 S CB 3.003 66.218 63.200 0.025 0.000 1.169 263 S HN 0.604 nan 8.310 nan 0.000 0.501 264 D N -0.256 120.123 120.400 -0.034 0.000 2.728 264 D HA 0.336 4.976 4.640 0.000 0.000 0.249 264 D C -1.677 174.378 176.300 -0.408 0.000 1.225 264 D CA -0.492 53.351 54.000 -0.262 0.000 0.748 264 D CB 1.538 42.087 40.800 -0.419 0.000 1.326 264 D HN 0.557 nan 8.370 nan 0.000 0.426 265 N N 0.792 119.185 118.700 -0.511 0.000 2.475 265 N HA 0.131 4.871 4.740 0.000 0.000 0.267 265 N C -0.709 174.472 175.510 -0.548 0.000 1.169 265 N CA 0.422 53.152 53.050 -0.534 0.000 0.947 265 N CB 0.305 38.238 38.487 -0.923 0.000 1.061 265 N HN 0.256 nan 8.380 nan 0.000 0.466 266 H N 0.556 119.588 119.070 -0.063 0.000 2.792 266 H HA 0.306 4.862 4.556 0.000 0.000 0.298 266 H C -0.942 174.401 175.328 0.026 0.000 1.042 266 H CA -0.682 55.381 56.048 0.025 0.000 1.300 266 H CB 0.804 30.599 29.762 0.054 0.000 1.431 266 H HN 0.316 nan 8.280 nan 0.000 0.496 267 D N 2.978 123.450 120.400 0.120 0.000 2.256 267 D HA 0.266 4.906 4.640 0.000 0.000 0.246 267 D C 0.053 176.407 176.300 0.090 0.000 1.042 267 D CA -0.538 53.504 54.000 0.070 0.000 0.841 267 D CB 2.052 42.819 40.800 -0.056 0.000 1.223 267 D HN 0.331 nan 8.370 nan 0.000 0.470 268 I N 2.901 123.507 120.570 0.059 0.000 2.330 268 I HA 0.192 4.362 4.170 0.000 0.000 0.289 268 I C 1.130 177.250 176.117 0.005 0.000 1.001 268 I CA -0.398 60.909 61.300 0.011 0.000 1.193 268 I CB 1.381 39.333 38.000 -0.081 0.000 1.345 268 I HN 0.308 nan 8.210 nan 0.000 0.461 269 I N 3.971 124.506 120.570 -0.058 0.000 2.429 269 I HA -0.045 4.125 4.170 0.000 0.000 0.247 269 I C 0.965 177.151 176.117 0.116 0.000 1.099 269 I CA 0.974 62.247 61.300 -0.045 0.000 1.422 269 I CB 0.091 37.788 38.000 -0.505 0.000 1.112 269 I HN 0.728 nan 8.210 nan 0.000 0.430 270 S N -0.393 115.369 115.700 0.104 0.000 2.570 270 S HA 0.744 5.214 4.470 0.000 0.000 0.270 270 S C -0.848 173.820 174.600 0.113 0.000 1.149 270 S CA -0.885 57.406 58.200 0.152 0.000 0.837 270 S CB 1.765 65.110 63.200 0.241 0.000 1.124 270 S HN -0.004 nan 8.310 nan 0.000 0.465 271 M N 1.706 121.325 119.600 0.031 0.000 2.204 271 M HA 0.481 4.961 4.480 0.000 0.000 0.293 271 M C -1.281 175.044 176.300 0.042 0.000 0.994 271 M CA -0.366 54.951 55.300 0.027 0.000 0.925 271 M CB 2.465 34.998 32.600 -0.111 0.000 1.577 271 M HN 0.624 nan 8.290 nan 0.000 0.439 272 K N 3.376 123.797 120.400 0.037 0.000 2.450 272 K HA 0.526 4.846 4.320 0.000 0.000 0.257 272 K C -1.490 174.863 176.600 -0.410 0.000 0.953 272 K CA -0.689 55.496 56.287 -0.170 0.000 0.844 272 K CB 2.319 34.753 32.500 -0.109 0.000 1.103 272 K HN 0.522 nan 8.250 nan 0.000 0.429 273 L N 5.210 126.157 121.223 -0.460 0.000 2.264 273 L HA 0.484 4.824 4.340 0.000 0.000 0.289 273 L C -1.357 175.209 176.870 -0.507 0.000 1.044 273 L CA -0.280 54.312 54.840 -0.413 0.000 0.807 273 L CB 0.189 42.041 42.059 -0.345 0.000 1.192 273 L HN 0.537 nan 8.230 nan 0.000 0.425 274 F N 3.153 123.086 119.950 -0.029 0.000 2.436 274 F HA 0.363 4.890 4.527 0.000 0.000 0.340 274 F C 0.637 176.501 175.800 0.105 0.000 1.113 274 F CA -0.517 57.503 58.000 0.033 0.000 1.022 274 F CB 1.353 40.334 39.000 -0.032 0.000 1.128 274 F HN 0.471 nan 8.300 nan 0.000 0.466 275 Q N 3.951 123.920 119.800 0.283 0.000 2.304 275 Q HA 0.397 4.737 4.340 0.000 0.000 0.260 275 Q C -1.264 174.792 176.000 0.093 0.000 0.965 275 Q CA -0.359 55.568 55.803 0.206 0.000 0.898 275 Q CB 0.736 29.582 28.738 0.180 0.000 1.196 275 Q HN 0.683 nan 8.270 nan 0.000 0.402 276 L N 4.027 125.275 121.223 0.040 0.000 2.292 276 L HA 0.324 4.665 4.340 0.000 0.000 0.284 276 L C -0.316 176.471 176.870 -0.139 0.000 1.065 276 L CA -0.879 53.915 54.840 -0.077 0.000 0.806 276 L CB 1.151 43.173 42.059 -0.062 0.000 1.175 276 L HN 0.622 nan 8.230 nan 0.000 0.431 277 M N 4.676 124.132 119.600 -0.240 0.000 2.319 277 M HA 0.305 4.785 4.480 0.000 0.000 0.343 277 M C -0.596 175.618 176.300 -0.143 0.000 1.364 277 M CA -0.291 54.890 55.300 -0.197 0.000 1.292 277 M CB 0.212 32.664 32.600 -0.246 0.000 1.432 277 M HN 0.185 nan 8.290 nan 0.000 0.448 278 V N 2.118 121.954 119.914 -0.130 0.000 2.638 278 V HA 0.344 4.464 4.120 0.000 0.000 0.306 278 V C 0.211 176.157 176.094 -0.247 0.000 1.052 278 V CA -1.093 61.091 62.300 -0.193 0.000 0.885 278 V CB 2.428 34.115 31.823 -0.226 0.000 0.999 278 V HN 0.660 nan 8.190 nan 0.000 0.424 279 E N 3.714 123.758 120.200 -0.260 0.000 2.373 279 E HA 0.230 4.580 4.350 0.000 0.000 0.267 279 E C -1.042 175.294 176.600 -0.440 0.000 1.032 279 E CA -0.236 56.029 56.400 -0.225 0.000 0.889 279 E CB 0.481 30.099 29.700 -0.136 0.000 0.984 279 E HN 0.682 nan 8.360 nan 0.000 0.425 280 H N 1.650 120.705 119.070 -0.025 0.000 2.717 280 H HA 0.278 4.834 4.556 0.000 0.000 0.366 280 H C -0.124 175.223 175.328 0.032 0.000 1.132 280 H CA -0.589 55.469 56.048 0.017 0.000 1.180 280 H CB 1.967 31.735 29.762 0.011 0.000 1.678 280 H HN 0.628 nan 8.280 nan 0.000 0.537 288 D N 4.898 125.322 120.400 0.039 0.000 2.365 288 D HA 0.205 4.846 4.640 0.000 0.000 0.237 288 D C 0.566 176.936 176.300 0.115 0.000 1.190 288 D CA -0.035 54.035 54.000 0.117 0.000 0.867 288 D CB 0.593 41.435 40.800 0.071 0.000 1.050 288 D HN 0.393 nan 8.370 nan 0.000 0.491 289 W N 1.776 123.081 121.300 0.008 0.000 2.525 289 W HA -0.090 4.570 4.660 0.000 0.000 0.259 289 W C 2.459 178.982 176.519 0.006 0.000 1.253 289 W CA 1.196 58.545 57.345 0.005 0.000 1.262 289 W CB -0.437 29.026 29.460 0.005 0.000 1.122 289 W HN 0.492 nan 8.180 nan 0.000 0.607 290 T N -2.714 111.975 114.554 0.224 0.000 3.085 290 T HA -0.010 4.340 4.350 0.000 0.000 0.263 290 T C 1.364 176.096 174.700 0.053 0.000 1.127 290 T CA 0.708 62.889 62.100 0.135 0.000 1.103 290 T CB -0.119 68.860 68.868 0.186 0.000 0.921 290 T HN 0.105 nan 8.240 nan 0.000 0.510 291 K N 0.368 120.793 120.400 0.041 0.000 2.358 291 K HA 0.366 4.686 4.320 0.000 0.000 0.200 291 K C 0.047 176.637 176.600 -0.018 0.000 1.030 291 K CA -0.257 56.038 56.287 0.013 0.000 1.097 291 K CB 0.354 32.862 32.500 0.015 0.000 0.862 291 K HN 0.428 nan 8.250 nan 0.000 0.534 292 I N 2.859 123.401 120.570 -0.046 0.000 2.668 292 I HA -0.082 4.088 4.170 0.000 0.000 0.285 292 I C 0.333 176.432 176.117 -0.030 0.000 1.168 292 I CA 0.437 61.695 61.300 -0.071 0.000 1.424 292 I CB 0.292 38.229 38.000 -0.104 0.000 1.377 292 I HN 0.046 nan 8.210 nan 0.000 0.560 293 E N 8.264 128.462 120.200 -0.004 0.000 2.316 293 E HA 0.192 4.542 4.350 0.000 0.000 0.275 293 E C -2.238 174.394 176.600 0.054 0.000 1.029 293 E CA -1.786 54.642 56.400 0.046 0.000 0.871 293 E CB 0.338 30.067 29.700 0.048 0.000 1.022 293 E HN 0.302 nan 8.360 nan 0.000 0.418 294 P HA -0.061 nan 4.420 nan 0.000 0.263 294 P C -0.859 176.490 177.300 0.082 0.000 1.195 294 P CA 0.411 63.580 63.100 0.116 0.000 0.762 294 P CB 0.681 32.512 31.700 0.218 0.000 0.799 295 S N 1.721 117.452 115.700 0.052 0.000 2.655 295 S HA 0.636 5.106 4.470 0.000 0.000 0.266 295 S C -1.355 173.234 174.600 -0.017 0.000 1.149 295 S CA -0.756 57.466 58.200 0.036 0.000 0.818 295 S CB 0.828 64.046 63.200 0.031 0.000 1.130 295 S HN 0.062 nan 8.310 nan 0.000 0.476 296 V N 2.056 121.926 119.914 -0.073 0.000 2.638 296 V HA 0.567 4.687 4.120 0.000 0.000 0.306 296 V C -1.123 174.688 176.094 -0.472 0.000 1.052 296 V CA -0.863 61.249 62.300 -0.314 0.000 0.885 296 V CB 1.862 33.402 31.823 -0.472 0.000 0.999 296 V HN 0.879 nan 8.190 nan 0.000 0.424 297 N N 3.137 121.588 118.700 -0.416 0.000 2.479 297 N HA 0.601 5.341 4.740 0.000 0.000 0.285 297 N C -1.122 174.105 175.510 -0.471 0.000 1.075 297 N CA -0.132 52.742 53.050 -0.294 0.000 0.967 297 N CB 1.455 39.870 38.487 -0.121 0.000 1.137 297 N HN 0.481 nan 8.380 nan 0.000 0.472 298 F N 1.022 120.988 119.950 0.026 0.000 2.467 298 F HA 0.308 4.835 4.527 0.000 0.000 0.336 298 F C 0.453 176.265 175.800 0.021 0.000 1.123 298 F CA -1.164 56.852 58.000 0.027 0.000 0.964 298 F CB 1.198 40.217 39.000 0.031 0.000 1.136 298 F HN 0.188 nan 8.300 nan 0.000 0.447 299 L N 4.525 125.857 121.223 0.182 0.000 2.540 299 L HA 0.115 4.455 4.340 0.000 0.000 0.276 299 L C 0.045 176.989 176.870 0.123 0.000 1.212 299 L CA 0.127 55.036 54.840 0.116 0.000 0.893 299 L CB 0.028 42.137 42.059 0.082 0.000 1.138 299 L HN 0.516 nan 8.230 nan 0.000 0.491 300 K N 2.970 123.421 120.400 0.085 0.000 2.258 300 K HA 0.233 4.553 4.320 0.000 0.000 0.264 300 K C 0.637 177.267 176.600 0.049 0.000 1.007 300 K CA 0.079 56.405 56.287 0.065 0.000 0.941 300 K CB 0.549 33.078 32.500 0.048 0.000 0.966 300 K HN 0.884 nan 8.250 nan 0.000 0.480 301 S N 0.000 115.722 115.700 0.037 0.000 2.498 301 S HA 0.000 4.470 4.470 0.000 0.000 0.327 301 S CA 0.000 58.217 58.200 0.028 0.000 1.107 301 S CB 0.000 63.211 63.200 0.018 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517