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 2j3o_1_E DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 176.934 177.300 -0.609 0.000 1.155 72 P CA 0.000 62.989 63.100 -0.184 0.000 0.800 72 P CB 0.000 31.732 31.700 0.053 0.000 0.726 73 c N 1.018 119.195 118.600 -0.705 0.000 2.413 73 c HA -0.032 4.538 4.570 -0.000 0.000 0.277 73 c C 2.460 176.275 174.090 -0.457 0.000 1.265 73 c CA 1.051 56.858 56.329 -0.871 0.000 1.752 73 c CB -1.344 40.906 42.510 -0.433 0.000 1.998 73 c HN 0.316 nan 8.230 nan 0.000 0.489 74 L N 0.525 121.585 121.223 -0.271 0.000 2.217 74 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 74 L C 2.535 179.323 176.870 -0.137 0.000 1.107 74 L CA 1.977 56.721 54.840 -0.160 0.000 0.783 74 L CB -0.569 41.426 42.059 -0.107 0.000 0.919 74 L HN 0.545 nan 8.230 nan 0.000 0.442 75 T N -4.058 110.403 114.554 -0.154 0.000 2.978 75 T HA 0.226 4.576 4.350 -0.000 0.000 0.248 75 T C 1.149 175.801 174.700 -0.080 0.000 1.018 75 T CA 0.277 62.321 62.100 -0.094 0.000 1.026 75 T CB -0.261 68.567 68.868 -0.066 0.000 1.032 75 T HN 0.190 nan 8.240 nan 0.000 0.485 76 G N 3.590 112.312 108.800 -0.131 0.000 2.699 76 G HA2 0.483 4.443 3.960 -0.000 0.000 0.246 76 G HA3 0.483 4.443 3.960 -0.000 0.000 0.246 76 G C -2.461 172.474 174.900 0.059 0.000 1.219 76 G CA -0.977 44.125 45.100 0.003 0.000 0.866 76 G HN 0.260 nan 8.290 nan 0.000 0.572 77 P HA 0.316 nan 4.420 nan 0.000 0.276 77 P C -0.184 177.185 177.300 0.115 0.000 1.244 77 P CA -0.555 62.582 63.100 0.063 0.000 0.801 77 P CB 1.572 33.264 31.700 -0.014 0.000 1.006 78 R N -0.119 120.408 120.500 0.045 0.000 2.335 78 R HA 0.233 4.573 4.340 -0.000 0.000 0.210 78 R C 0.835 177.137 176.300 0.003 0.000 0.892 78 R CA 0.441 56.569 56.100 0.046 0.000 1.048 78 R CB -0.634 29.680 30.300 0.024 0.000 1.067 78 R HN 0.693 nan 8.270 nan 0.000 0.524 79 T N -5.210 109.327 114.554 -0.027 0.000 2.769 79 T HA 0.169 4.519 4.350 -0.000 0.000 0.306 79 T C 0.782 175.437 174.700 -0.076 0.000 1.400 79 T CA -0.713 61.359 62.100 -0.046 0.000 1.007 79 T CB 1.183 70.019 68.868 -0.054 0.000 1.392 79 T HN -0.049 nan 8.240 nan 0.000 0.500 80 c N 0.511 119.065 118.600 -0.077 0.000 2.448 80 c HA 0.106 4.676 4.570 -0.000 0.000 0.280 80 c C 2.636 176.647 174.090 -0.131 0.000 1.398 80 c CA 0.788 57.055 56.329 -0.103 0.000 1.774 80 c CB -1.262 41.212 42.510 -0.060 0.000 1.888 80 c HN 1.033 nan 8.230 nan 0.000 0.519 81 K N 1.916 122.236 120.400 -0.133 0.000 2.032 81 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 81 K C 1.427 177.949 176.600 -0.130 0.000 1.048 81 K CA 1.884 58.082 56.287 -0.149 0.000 0.927 81 K CB -0.536 31.871 32.500 -0.154 0.000 0.712 81 K HN 0.356 nan 8.250 nan 0.000 0.441 82 D N 0.197 120.530 120.400 -0.111 0.000 2.133 82 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 82 D C 1.928 178.153 176.300 -0.124 0.000 0.997 82 D CA 1.260 55.201 54.000 -0.099 0.000 0.840 82 D CB -0.201 40.555 40.800 -0.072 0.000 0.947 82 D HN 0.201 nan 8.370 nan 0.000 0.452 83 L N -0.068 121.048 121.223 -0.178 0.000 2.093 83 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 83 L C 2.340 179.094 176.870 -0.194 0.000 1.085 83 L CA 0.346 55.029 54.840 -0.260 0.000 0.755 83 L CB -0.282 41.471 42.059 -0.510 0.000 0.904 83 L HN 0.074 nan 8.230 nan 0.000 0.435 84 L N 0.078 121.180 121.223 -0.202 0.000 1.976 84 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 84 L C 1.964 178.680 176.870 -0.258 0.000 1.071 84 L CA 1.974 56.670 54.840 -0.240 0.000 0.746 84 L CB -0.730 41.232 42.059 -0.161 0.000 0.890 84 L HN 0.185 nan 8.230 nan 0.000 0.432 85 D N -0.210 120.094 120.400 -0.161 0.000 2.280 85 D HA -0.202 4.437 4.640 -0.000 0.000 0.206 85 D C 1.848 178.074 176.300 -0.123 0.000 0.988 85 D CA 1.214 55.142 54.000 -0.119 0.000 0.886 85 D CB -0.177 40.572 40.800 -0.085 0.000 0.914 85 D HN 0.435 nan 8.370 nan 0.000 0.473 86 R N -0.720 119.704 120.500 -0.127 0.000 2.388 86 R HA 0.287 4.627 4.340 -0.000 0.000 0.247 86 R C 0.946 177.145 176.300 -0.169 0.000 0.931 86 R CA 0.392 56.438 56.100 -0.090 0.000 1.082 86 R CB 0.459 30.752 30.300 -0.011 0.000 1.135 86 R HN 0.091 nan 8.270 nan 0.000 0.525 87 G N 1.245 109.827 108.800 -0.363 0.000 2.171 87 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.238 87 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.238 87 G C -0.680 173.797 174.900 -0.706 0.000 1.039 87 G CA -0.254 44.473 45.100 -0.621 0.000 0.759 87 G HN 0.469 nan 8.290 nan 0.000 0.501 88 H N -0.954 117.756 119.070 -0.600 0.000 2.641 88 H HA 0.562 5.118 4.556 -0.000 0.000 0.295 88 H C 0.498 175.583 175.328 -0.405 0.000 1.070 88 H CA -0.486 55.337 56.048 -0.375 0.000 1.257 88 H CB 0.492 30.049 29.762 -0.342 0.000 1.393 88 H HN 0.144 nan 8.280 nan 0.000 0.464 89 F N 1.508 121.496 119.950 0.064 0.000 2.704 89 F HA 0.166 4.693 4.527 -0.000 0.000 0.304 89 F C -0.120 175.709 175.800 0.047 0.000 1.094 89 F CA -0.198 57.824 58.000 0.037 0.000 1.275 89 F CB 0.445 39.449 39.000 0.006 0.000 1.073 89 F HN 0.331 nan 8.300 nan 0.000 0.586 90 L N 0.071 121.429 121.223 0.224 0.000 2.334 90 L HA 0.341 4.681 4.340 -0.000 0.000 0.277 90 L C 0.640 177.594 176.870 0.140 0.000 1.075 90 L CA -0.427 54.508 54.840 0.159 0.000 0.804 90 L CB 1.089 43.232 42.059 0.141 0.000 1.174 90 L HN -0.154 nan 8.230 nan 0.000 0.438 91 S N 1.090 116.840 115.700 0.082 0.000 2.585 91 S HA 0.778 5.248 4.470 -0.000 0.000 0.273 91 S C 0.338 174.944 174.600 0.009 0.000 1.339 91 S CA 0.103 58.325 58.200 0.036 0.000 1.028 91 S CB 1.060 64.255 63.200 -0.008 0.000 0.906 91 S HN 1.002 nan 8.310 nan 0.000 0.528 92 G N 0.238 108.992 108.800 -0.076 0.000 2.320 92 G HA2 0.288 4.248 3.960 -0.000 0.000 0.297 92 G HA3 0.288 4.248 3.960 -0.000 0.000 0.297 92 G C -2.232 172.477 174.900 -0.319 0.000 1.344 92 G CA -1.185 43.813 45.100 -0.170 0.000 0.851 92 G HN 0.572 nan 8.290 nan 0.000 0.567 93 W N 0.875 122.046 121.300 -0.216 0.000 2.388 93 W HA 0.654 5.314 4.660 -0.000 0.000 0.308 93 W C 0.388 176.664 176.519 -0.405 0.000 1.263 93 W CA 0.198 57.401 57.345 -0.237 0.000 1.286 93 W CB 0.611 29.946 29.460 -0.208 0.000 1.294 93 W HN 0.524 nan 8.180 nan 0.000 0.493 94 H N 0.067 119.161 119.070 0.039 0.000 2.690 94 H HA 0.379 4.935 4.556 -0.000 0.000 0.368 94 H C 0.064 175.359 175.328 -0.054 0.000 1.150 94 H CA -0.953 55.069 56.048 -0.043 0.000 1.174 94 H CB 1.886 31.550 29.762 -0.164 0.000 1.684 94 H HN 0.214 nan 8.280 nan 0.000 0.538 95 T N 2.474 117.050 114.554 0.037 0.000 2.817 95 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 95 T C 0.152 174.739 174.700 -0.187 0.000 0.964 95 T CA -0.590 61.448 62.100 -0.103 0.000 1.085 95 T CB -0.143 68.628 68.868 -0.161 0.000 0.921 95 T HN 0.546 nan 8.240 nan 0.000 0.502 96 I N 0.946 121.354 120.570 -0.269 0.000 3.436 96 I HA 0.713 4.883 4.170 -0.000 0.000 0.300 96 I C -1.536 174.296 176.117 -0.474 0.000 1.131 96 I CA -1.960 59.202 61.300 -0.231 0.000 1.001 96 I CB 1.796 39.745 38.000 -0.085 0.000 1.305 96 I HN 0.527 nan 8.210 nan 0.000 0.494 97 Y N 1.646 121.934 120.300 -0.021 0.000 2.326 97 Y HA 0.573 5.123 4.550 -0.000 0.000 0.329 97 Y C -0.161 175.726 175.900 -0.022 0.000 0.973 97 Y CA -0.663 57.426 58.100 -0.018 0.000 1.162 97 Y CB 1.634 40.083 38.460 -0.018 0.000 1.147 97 Y HN 0.325 nan 8.280 nan 0.000 0.456 98 L N 5.297 126.570 121.223 0.084 0.000 2.476 98 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 98 L C -1.096 175.808 176.870 0.056 0.000 1.224 98 L CA -1.532 53.332 54.840 0.040 0.000 0.821 98 L CB 0.468 42.536 42.059 0.015 0.000 1.101 98 L HN 0.434 nan 8.230 nan 0.000 0.488 99 P HA -0.148 nan 4.420 nan 0.000 0.225 99 P C 0.274 177.586 177.300 0.020 0.000 1.148 99 P CA 1.092 64.201 63.100 0.014 0.000 0.779 99 P CB -0.039 31.655 31.700 -0.009 0.000 0.780 100 D N -2.172 118.246 120.400 0.030 0.000 2.388 100 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 100 D C 0.416 176.746 176.300 0.050 0.000 1.133 100 D CA -0.838 53.181 54.000 0.032 0.000 0.831 100 D CB -1.101 39.717 40.800 0.031 0.000 0.962 100 D HN 0.046 nan 8.370 nan 0.000 0.502 101 c N -0.363 118.283 118.600 0.078 0.000 5.189 101 c HA -0.199 4.371 4.570 -0.000 0.000 0.253 101 c C 0.889 175.106 174.090 0.212 0.000 1.601 101 c CA 0.051 56.460 56.329 0.133 0.000 1.533 101 c CB -2.497 40.045 42.510 0.054 0.000 2.164 101 c HN 0.633 nan 8.230 nan 0.000 0.604 102 R N 2.239 122.814 120.500 0.124 0.000 2.484 102 R HA 0.250 4.590 4.340 -0.000 0.000 0.293 102 R C -2.060 174.268 176.300 0.046 0.000 1.023 102 R CA -0.276 55.876 56.100 0.086 0.000 1.037 102 R CB 0.600 30.926 30.300 0.042 0.000 0.951 102 R HN 0.329 nan 8.270 nan 0.000 0.418 103 P HA 0.111 nan 4.420 nan 0.000 0.275 103 P C -1.097 176.085 177.300 -0.195 0.000 1.228 103 P CA -0.155 62.769 63.100 -0.294 0.000 0.786 103 P CB 0.912 32.460 31.700 -0.253 0.000 0.927 104 L N 1.643 122.725 121.223 -0.236 0.000 2.543 104 L HA 0.276 4.616 4.340 -0.000 0.000 0.265 104 L C -0.840 175.965 176.870 -0.109 0.000 0.945 104 L CA -0.398 54.364 54.840 -0.129 0.000 0.869 104 L CB 2.395 44.404 42.059 -0.084 0.000 1.294 104 L HN 0.276 nan 8.230 nan 0.000 0.405 105 T N 4.072 118.589 114.554 -0.061 0.000 2.729 105 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 105 T C 0.037 174.849 174.700 0.186 0.000 0.928 105 T CA -0.296 61.818 62.100 0.024 0.000 1.045 105 T CB 0.899 69.755 68.868 -0.020 0.000 0.902 105 T HN 0.426 nan 8.240 nan 0.000 0.500 106 V N 1.946 121.970 119.914 0.182 0.000 2.960 106 V HA 0.786 4.906 4.120 -0.000 0.000 0.315 106 V C -0.639 175.324 176.094 -0.219 0.000 1.087 106 V CA -1.498 60.853 62.300 0.085 0.000 0.982 106 V CB 1.801 33.618 31.823 -0.010 0.000 1.039 106 V HN 0.581 nan 8.190 nan 0.000 0.437 107 L N 3.197 123.939 121.223 -0.803 0.000 2.260 107 L HA 0.641 4.981 4.340 -0.000 0.000 0.289 107 L C -0.210 176.403 176.870 -0.429 0.000 1.057 107 L CA 0.014 54.177 54.840 -1.129 0.000 0.811 107 L CB 0.060 41.213 42.059 -1.510 0.000 1.184 107 L HN 0.940 nan 8.230 nan 0.000 0.429 108 c N 3.966 122.406 118.600 -0.266 0.000 2.307 108 c HA 0.376 4.946 4.570 -0.000 0.000 0.340 108 c C 0.072 174.126 174.090 -0.060 0.000 1.275 108 c CA -0.836 55.439 56.329 -0.090 0.000 1.811 108 c CB 0.557 43.053 42.510 -0.023 0.000 2.372 108 c HN 0.739 nan 8.230 nan 0.000 0.531 109 D N 3.402 123.808 120.400 0.010 0.000 2.347 109 D HA 0.238 4.878 4.640 -0.000 0.000 0.235 109 D C 0.549 176.915 176.300 0.109 0.000 1.149 109 D CA -0.238 53.789 54.000 0.045 0.000 0.850 109 D CB 0.762 41.591 40.800 0.049 0.000 1.061 109 D HN 0.343 nan 8.370 nan 0.000 0.487 110 M N 2.243 121.889 119.600 0.076 0.000 2.441 110 M HA 0.041 4.521 4.480 -0.000 0.000 0.244 110 M C 1.177 177.542 176.300 0.109 0.000 1.122 110 M CA 0.106 55.462 55.300 0.092 0.000 1.041 110 M CB -0.126 32.529 32.600 0.092 0.000 1.438 110 M HN 0.438 nan 8.290 nan 0.000 0.484 111 D N 0.500 120.948 120.400 0.079 0.000 2.255 111 D HA 0.004 4.643 4.640 -0.000 0.000 0.224 111 D C -0.130 176.192 176.300 0.037 0.000 0.997 111 D CA 0.821 54.845 54.000 0.041 0.000 0.906 111 D CB 0.437 41.231 40.800 -0.011 0.000 1.047 111 D HN 0.119 nan 8.370 nan 0.000 0.458 112 T N 2.166 116.725 114.554 0.009 0.000 2.866 112 T HA -0.049 4.301 4.350 -0.000 0.000 0.293 112 T C 0.021 174.792 174.700 0.119 0.000 1.005 112 T CA 0.420 62.495 62.100 -0.043 0.000 1.162 112 T CB 0.264 69.020 68.868 -0.186 0.000 0.968 112 T HN 0.233 nan 8.240 nan 0.000 0.530 113 D N 2.130 122.554 120.400 0.041 0.000 2.735 113 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 113 D C 1.206 177.651 176.300 0.243 0.000 1.175 113 D CA 2.110 56.182 54.000 0.121 0.000 0.683 113 D CB -1.267 39.590 40.800 0.096 0.000 1.008 113 D HN 1.082 nan 8.370 nan 0.000 0.416 114 G N -0.760 108.113 108.800 0.120 0.000 2.383 114 G HA2 0.095 4.055 3.960 -0.000 0.000 0.229 114 G HA3 0.095 4.055 3.960 -0.000 0.000 0.229 114 G C 1.513 176.449 174.900 0.060 0.000 1.089 114 G CA 0.737 45.877 45.100 0.065 0.000 0.640 114 G HN 2.001 nan 8.290 nan 0.000 0.510 115 G N -1.336 107.545 108.800 0.135 0.000 2.710 115 G HA2 0.494 4.454 3.960 -0.000 0.000 0.668 115 G HA3 0.494 4.454 3.960 -0.000 0.000 0.668 115 G C 1.327 176.179 174.900 -0.080 0.000 1.320 115 G CA 1.215 46.385 45.100 0.117 0.000 0.860 115 G HN 2.584 nan 8.290 nan 0.000 0.538 116 G N -2.121 106.652 108.800 -0.044 0.000 2.136 116 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.242 116 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.242 116 G C 0.369 175.164 174.900 -0.175 0.000 0.989 116 G CA 0.989 45.999 45.100 -0.149 0.000 0.682 116 G HN 1.606 nan 8.290 nan 0.000 0.522 117 W N 0.931 122.204 121.300 -0.045 0.000 2.316 117 W HA 0.568 5.228 4.660 -0.000 0.000 0.311 117 W C 0.747 177.240 176.519 -0.043 0.000 1.217 117 W CA -0.305 57.019 57.345 -0.035 0.000 1.199 117 W CB 0.790 30.226 29.460 -0.040 0.000 1.202 117 W HN 0.045 nan 8.180 nan 0.000 0.528 118 T N 3.156 117.830 114.554 0.200 0.000 2.737 118 T HA 0.245 4.595 4.350 -0.000 0.000 0.296 118 T C -0.071 174.727 174.700 0.164 0.000 0.922 118 T CA -0.542 61.634 62.100 0.126 0.000 1.079 118 T CB 0.341 69.269 68.868 0.100 0.000 0.892 118 T HN 0.108 nan 8.240 nan 0.000 0.514 119 V N 5.954 125.912 119.914 0.074 0.000 2.385 119 V HA 0.240 4.359 4.120 -0.000 0.000 0.269 119 V C 0.565 176.767 176.094 0.179 0.000 1.043 119 V CA -0.329 61.994 62.300 0.038 0.000 0.906 119 V CB -0.004 31.817 31.823 -0.003 0.000 0.995 119 V HN 0.972 nan 8.190 nan 0.000 0.467 120 F N 1.740 121.710 119.950 0.033 0.000 2.682 120 F HA 0.508 5.035 4.527 -0.000 0.000 0.308 120 F C 0.473 176.169 175.800 -0.173 0.000 1.093 120 F CA -0.156 57.837 58.000 -0.010 0.000 1.244 120 F CB 0.412 39.288 39.000 -0.206 0.000 1.052 120 F HN 0.413 nan 8.300 nan 0.000 0.573 121 Q N 1.978 121.401 119.800 -0.629 0.000 2.268 121 Q HA 0.447 4.787 4.340 -0.000 0.000 0.266 121 Q C -1.699 173.947 176.000 -0.590 0.000 1.006 121 Q CA -0.436 55.081 55.803 -0.475 0.000 0.824 121 Q CB 2.717 31.367 28.738 -0.147 0.000 1.306 121 Q HN 0.551 nan 8.270 nan 0.000 0.424 122 R N 2.766 122.854 120.500 -0.686 0.000 2.515 122 R HA 0.493 4.833 4.340 -0.000 0.000 0.291 122 R C -1.165 175.014 176.300 -0.202 0.000 1.046 122 R CA -0.558 55.270 56.100 -0.454 0.000 0.914 122 R CB 1.112 31.118 30.300 -0.489 0.000 1.191 122 R HN 0.460 nan 8.270 nan 0.000 0.435 123 R N 3.115 123.539 120.500 -0.126 0.000 2.562 123 R HA 0.460 4.800 4.340 -0.000 0.000 0.298 123 R C -0.415 175.927 176.300 0.070 0.000 0.961 123 R CA -0.648 55.434 56.100 -0.029 0.000 0.881 123 R CB 1.959 32.228 30.300 -0.050 0.000 1.159 123 R HN 0.484 nan 8.270 nan 0.000 0.450 124 V N 0.717 120.709 119.914 0.130 0.000 3.273 124 V HA -0.036 4.084 4.120 -0.000 0.000 0.208 124 V C -0.253 175.866 176.094 0.043 0.000 1.464 124 V CA 1.189 63.542 62.300 0.089 0.000 1.270 124 V CB 0.767 32.616 31.823 0.043 0.000 1.161 124 V HN 0.866 nan 8.190 nan 0.000 0.512 125 D N -1.239 119.007 120.400 -0.258 0.000 2.497 125 D HA 0.290 4.930 4.640 -0.000 0.000 0.256 125 D C 1.277 176.970 176.300 -1.012 0.000 1.273 125 D CA 0.913 54.630 54.000 -0.472 0.000 0.812 125 D CB 0.642 41.351 40.800 -0.152 0.000 1.190 125 D HN 0.794 nan 8.370 nan 0.000 0.524 126 G N 0.751 108.762 108.800 -1.314 0.000 2.159 126 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.256 126 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.256 126 G C 1.153 175.933 174.900 -0.200 0.000 0.977 126 G CA 0.847 45.453 45.100 -0.822 0.000 0.652 126 G HN 0.852 nan 8.290 nan 0.000 0.531 127 S N -1.416 114.209 115.700 -0.124 0.000 2.561 127 S HA 0.469 4.939 4.470 -0.000 0.000 0.225 127 S C 0.763 175.415 174.600 0.087 0.000 0.977 127 S CA 0.846 59.045 58.200 -0.003 0.000 0.926 127 S CB 0.549 63.752 63.200 0.005 0.000 0.769 127 S HN 0.976 nan 8.310 nan 0.000 0.533 128 V N 1.889 121.911 119.914 0.181 0.000 2.680 128 V HA 0.434 4.554 4.120 -0.000 0.000 0.309 128 V C -0.798 175.514 176.094 0.363 0.000 1.052 128 V CA -1.065 61.393 62.300 0.263 0.000 0.908 128 V CB 1.837 33.866 31.823 0.344 0.000 1.001 128 V HN 0.209 nan 8.190 nan 0.000 0.431 129 D N 1.930 122.470 120.400 0.232 0.000 2.317 129 D HA 0.274 4.913 4.640 -0.000 0.000 0.252 129 D C -0.015 176.399 176.300 0.190 0.000 1.174 129 D CA 0.033 54.168 54.000 0.224 0.000 0.866 129 D CB 0.992 41.852 40.800 0.099 0.000 1.127 129 D HN 0.360 nan 8.370 nan 0.000 0.467 130 F N 2.571 122.645 119.950 0.207 0.000 2.695 130 F HA 0.124 4.651 4.527 -0.000 0.000 0.303 130 F C 0.329 176.297 175.800 0.280 0.000 1.091 130 F CA -0.421 57.752 58.000 0.289 0.000 1.300 130 F CB -0.033 39.214 39.000 0.413 0.000 1.071 130 F HN 0.386 nan 8.300 nan 0.000 0.578 131 Y N 3.343 123.753 120.300 0.184 0.000 2.632 131 Y HA 0.396 4.946 4.550 -0.000 0.000 0.336 131 Y C 0.039 175.962 175.900 0.039 0.000 1.237 131 Y CA -0.875 57.305 58.100 0.133 0.000 1.595 131 Y CB -0.594 37.923 38.460 0.095 0.000 1.508 131 Y HN -0.163 nan 8.280 nan 0.000 0.480 132 R N 2.126 122.582 120.500 -0.073 0.000 2.867 132 R HA 0.279 4.619 4.340 -0.000 0.000 0.268 132 R C -0.499 175.780 176.300 -0.035 0.000 1.014 132 R CA -0.919 55.065 56.100 -0.193 0.000 0.946 132 R CB 0.923 30.884 30.300 -0.565 0.000 1.208 132 R HN 0.612 nan 8.270 nan 0.000 0.477 133 D N -0.610 119.764 120.400 -0.042 0.000 2.433 133 D HA -0.039 4.601 4.640 -0.000 0.000 0.255 133 D C 0.989 177.434 176.300 0.242 0.000 1.226 133 D CA -0.556 53.490 54.000 0.077 0.000 1.015 133 D CB 0.598 41.427 40.800 0.049 0.000 1.091 133 D HN 0.503 nan 8.370 nan 0.000 0.527 134 W N 0.317 121.685 121.300 0.113 0.000 2.338 134 W HA -0.223 4.437 4.660 -0.000 0.000 0.304 134 W C 1.745 178.390 176.519 0.210 0.000 1.212 134 W CA 2.118 59.577 57.345 0.191 0.000 1.264 134 W CB -0.399 29.152 29.460 0.152 0.000 1.142 134 W HN 0.519 nan 8.180 nan 0.000 0.512 135 A N 0.442 123.439 122.820 0.294 0.000 1.902 135 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 135 A C 1.949 179.585 177.584 0.086 0.000 1.181 135 A CA 2.476 54.625 52.037 0.186 0.000 0.623 135 A CB -1.258 17.848 19.000 0.176 0.000 0.818 135 A HN 0.295 nan 8.150 nan 0.000 0.443 136 T N -1.454 113.135 114.554 0.059 0.000 2.737 136 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 136 T C 1.712 176.459 174.700 0.078 0.000 1.038 136 T CA 1.665 63.764 62.100 -0.002 0.000 1.144 136 T CB -0.447 68.306 68.868 -0.192 0.000 0.866 136 T HN 0.530 nan 8.240 nan 0.000 0.434 137 Y N 1.433 121.751 120.300 0.030 0.000 2.421 137 Y HA -0.012 4.538 4.550 -0.000 0.000 0.292 137 Y C 2.508 178.376 175.900 -0.054 0.000 1.136 137 Y CA 0.935 59.065 58.100 0.050 0.000 1.255 137 Y CB -0.028 38.344 38.460 -0.146 0.000 0.991 137 Y HN 0.077 nan 8.280 nan 0.000 0.552 138 K N 0.788 121.155 120.400 -0.055 0.000 2.076 138 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 138 K C 1.844 178.441 176.600 -0.004 0.000 1.051 138 K CA 1.663 57.868 56.287 -0.138 0.000 0.949 138 K CB -0.049 32.392 32.500 -0.099 0.000 0.726 138 K HN 0.516 nan 8.250 nan 0.000 0.443 139 Q N -0.340 119.493 119.800 0.056 0.000 2.402 139 Q HA 0.143 4.483 4.340 -0.000 0.000 0.206 139 Q C 0.272 176.314 176.000 0.070 0.000 0.919 139 Q CA 0.524 56.362 55.803 0.059 0.000 0.923 139 Q CB 0.368 29.141 28.738 0.059 0.000 1.048 139 Q HN 0.266 nan 8.270 nan 0.000 0.515 140 G N 1.146 110.032 108.800 0.144 0.000 2.719 140 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 140 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 140 G C -0.636 174.359 174.900 0.159 0.000 1.201 140 G CA -0.364 44.813 45.100 0.129 0.000 0.768 140 G HN 0.552 nan 8.290 nan 0.000 0.629 141 F N -0.563 119.372 119.950 -0.025 0.000 2.711 141 F HA 0.956 5.483 4.527 -0.000 0.000 0.313 141 F C 0.737 176.513 175.800 -0.040 0.000 1.141 141 F CA -0.145 57.795 58.000 -0.099 0.000 0.941 141 F CB 1.235 40.096 39.000 -0.232 0.000 1.349 141 F HN 2.416 nan 8.300 nan 0.000 0.464 142 G N 0.529 109.392 108.800 0.106 0.000 2.384 142 G HA2 0.400 4.360 3.960 -0.000 0.000 0.204 142 G HA3 0.400 4.360 3.960 -0.000 0.000 0.204 142 G C -1.370 173.572 174.900 0.069 0.000 1.237 142 G CA -0.363 44.790 45.100 0.089 0.000 1.060 142 G HN 1.662 nan 8.290 nan 0.000 0.514 143 S N -1.516 114.252 115.700 0.115 0.000 2.536 143 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 143 S C 0.930 175.526 174.600 -0.007 0.000 1.134 143 S CA 0.039 58.242 58.200 0.005 0.000 0.897 143 S CB 1.815 65.038 63.200 0.037 0.000 1.094 143 S HN 0.792 nan 8.310 nan 0.000 0.473 144 R N 1.763 122.075 120.500 -0.314 0.000 2.235 144 R HA 0.067 4.407 4.340 -0.000 0.000 0.213 144 R C 1.154 177.489 176.300 0.058 0.000 1.059 144 R CA 0.663 56.458 56.100 -0.509 0.000 0.997 144 R CB -0.241 29.233 30.300 -1.376 0.000 0.884 144 R HN 0.478 nan 8.270 nan 0.000 0.462 145 L N -1.018 120.221 121.223 0.028 0.000 2.156 145 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 145 L C 1.594 178.566 176.870 0.169 0.000 1.095 145 L CA 1.748 56.645 54.840 0.096 0.000 0.770 145 L CB -0.477 41.605 42.059 0.037 0.000 0.914 145 L HN 0.266 nan 8.230 nan 0.000 0.439 146 G N -2.295 106.634 108.800 0.214 0.000 2.861 146 G HA2 0.177 4.137 3.960 -0.000 0.000 0.160 146 G HA3 0.177 4.137 3.960 -0.000 0.000 0.160 146 G C -0.464 174.624 174.900 0.313 0.000 1.570 146 G CA -0.368 44.864 45.100 0.219 0.000 0.925 146 G HN 0.179 nan 8.290 nan 0.000 0.754 147 E N 0.210 120.580 120.200 0.283 0.000 2.204 147 E HA 0.583 4.932 4.350 -0.000 0.000 0.276 147 E C -1.274 175.571 176.600 0.409 0.000 0.974 147 E CA -0.554 56.028 56.400 0.304 0.000 0.815 147 E CB 2.035 31.933 29.700 0.331 0.000 1.119 147 E HN 0.429 nan 8.360 nan 0.000 0.393 148 F N -0.990 119.136 119.950 0.294 0.000 2.713 148 F HA 0.503 5.030 4.527 -0.000 0.000 0.311 148 F C -1.919 173.912 175.800 0.051 0.000 1.141 148 F CA -1.251 56.780 58.000 0.052 0.000 0.939 148 F CB 1.232 40.279 39.000 0.079 0.000 1.325 148 F HN 0.508 nan 8.300 nan 0.000 0.453 149 W N 5.907 126.922 121.300 -0.475 0.000 2.475 149 W HA 0.362 5.022 4.660 -0.000 0.000 0.320 149 W C -0.185 176.322 176.519 -0.020 0.000 1.022 149 W CA -0.893 56.269 57.345 -0.304 0.000 1.240 149 W CB 1.996 31.026 29.460 -0.715 0.000 1.328 149 W HN 0.869 nan 8.180 nan 0.000 0.439 150 L N 4.770 125.932 121.223 -0.102 0.000 2.129 150 L HA -0.037 4.303 4.340 -0.000 0.000 0.212 150 L C 0.923 177.695 176.870 -0.162 0.000 1.087 150 L CA 2.364 57.179 54.840 -0.041 0.000 0.757 150 L CB -0.439 41.624 42.059 0.006 0.000 0.896 150 L HN 0.737 nan 8.230 nan 0.000 0.434 151 G N -1.186 107.413 108.800 -0.335 0.000 3.014 151 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.683 151 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.683 151 G C -0.111 174.681 174.900 -0.179 0.000 1.271 151 G CA -0.210 44.841 45.100 -0.081 0.000 0.843 151 G HN 0.067 nan 8.290 nan 0.000 0.612 152 N N 0.694 119.297 118.700 -0.162 0.000 2.188 152 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 152 N C 1.724 176.972 175.510 -0.435 0.000 1.018 152 N CA 1.507 54.223 53.050 -0.556 0.000 0.858 152 N CB -0.047 37.610 38.487 -1.383 0.000 0.989 152 N HN 0.650 nan 8.380 nan 0.000 0.426 153 D N 0.915 121.210 120.400 -0.176 0.000 2.092 153 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 153 D C 1.532 177.862 176.300 0.050 0.000 0.994 153 D CA 0.855 54.905 54.000 0.083 0.000 0.828 153 D CB -0.466 40.406 40.800 0.119 0.000 0.963 153 D HN 0.196 nan 8.370 nan 0.000 0.450 154 N N 0.825 119.508 118.700 -0.029 0.000 2.061 154 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 154 N C 2.152 177.611 175.510 -0.086 0.000 1.030 154 N CA 0.619 53.639 53.050 -0.049 0.000 0.856 154 N CB -0.479 37.968 38.487 -0.066 0.000 1.023 154 N HN 0.294 nan 8.380 nan 0.000 0.424 155 I N 0.527 120.997 120.570 -0.167 0.000 2.264 155 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 155 I C 2.467 178.513 176.117 -0.118 0.000 1.111 155 I CA 1.103 62.262 61.300 -0.234 0.000 1.382 155 I CB -0.421 37.320 38.000 -0.431 0.000 1.060 155 I HN 0.340 nan 8.210 nan 0.000 0.418 156 H N 1.578 120.582 119.070 -0.111 0.000 2.293 156 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 156 H C 2.282 177.592 175.328 -0.030 0.000 1.082 156 H CA 1.759 57.785 56.048 -0.036 0.000 1.308 156 H CB 0.149 29.960 29.762 0.081 0.000 1.375 156 H HN 0.310 nan 8.280 nan 0.000 0.495 157 A N 1.768 124.477 122.820 -0.185 0.000 1.917 157 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 157 A C 2.814 180.293 177.584 -0.176 0.000 1.182 157 A CA 1.493 53.405 52.037 -0.209 0.000 0.633 157 A CB -1.030 17.942 19.000 -0.046 0.000 0.819 157 A HN 0.493 nan 8.150 nan 0.000 0.448 158 L N -0.594 120.557 121.223 -0.120 0.000 2.191 158 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 158 L C 2.355 179.176 176.870 -0.082 0.000 1.103 158 L CA 1.805 56.597 54.840 -0.079 0.000 0.769 158 L CB -0.275 41.751 42.059 -0.056 0.000 0.908 158 L HN 0.715 nan 8.230 nan 0.000 0.438 159 T N -5.535 108.939 114.554 -0.134 0.000 3.145 159 T HA 0.328 4.678 4.350 -0.000 0.000 0.281 159 T C 1.358 175.962 174.700 -0.161 0.000 1.003 159 T CA 0.320 62.356 62.100 -0.106 0.000 0.901 159 T CB 0.668 69.492 68.868 -0.074 0.000 1.112 159 T HN 0.128 nan 8.240 nan 0.000 0.535 160 A N 1.486 124.152 122.820 -0.257 0.000 1.855 160 A HA 0.175 4.494 4.320 -0.000 0.000 0.215 160 A C 1.320 178.836 177.584 -0.114 0.000 1.191 160 A CA 0.958 52.849 52.037 -0.245 0.000 0.613 160 A CB -0.404 18.362 19.000 -0.391 0.000 0.829 160 A HN 0.577 nan 8.150 nan 0.000 0.442 161 Q N -2.193 117.550 119.800 -0.094 0.000 2.222 161 Q HA 0.508 4.847 4.340 -0.000 0.000 0.211 161 Q C 0.988 176.964 176.000 -0.039 0.000 1.013 161 Q CA 0.526 56.298 55.803 -0.053 0.000 0.993 161 Q CB 0.154 28.866 28.738 -0.043 0.000 1.151 161 Q HN 0.910 nan 8.270 nan 0.000 0.544 162 G N -0.131 108.654 108.800 -0.026 0.000 2.591 162 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.278 162 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.278 162 G C -0.487 174.408 174.900 -0.009 0.000 1.293 162 G CA 0.106 45.196 45.100 -0.017 0.000 0.930 162 G HN 0.810 nan 8.290 nan 0.000 0.562 163 T N -0.733 113.822 114.554 0.001 0.000 2.949 163 T HA 0.618 4.968 4.350 -0.000 0.000 0.300 163 T C -0.288 174.436 174.700 0.039 0.000 0.988 163 T CA 0.531 62.643 62.100 0.021 0.000 0.993 163 T CB 0.813 69.695 68.868 0.024 0.000 0.984 163 T HN 1.076 nan 8.240 nan 0.000 0.442 164 S N 4.400 120.147 115.700 0.078 0.000 2.462 164 S HA 0.406 4.876 4.470 -0.000 0.000 0.294 164 S C 0.031 174.748 174.600 0.196 0.000 1.144 164 S CA -0.840 57.433 58.200 0.120 0.000 1.088 164 S CB 1.241 64.538 63.200 0.162 0.000 1.009 164 S HN 0.782 nan 8.310 nan 0.000 0.484 165 E N 0.963 121.274 120.200 0.184 0.000 2.392 165 E HA 0.307 4.657 4.350 -0.000 0.000 0.259 165 E C -0.805 176.046 176.600 0.418 0.000 1.108 165 E CA -0.398 56.177 56.400 0.292 0.000 0.916 165 E CB 0.644 30.511 29.700 0.278 0.000 0.989 165 E HN 0.321 nan 8.360 nan 0.000 0.432 166 L N 1.989 123.462 121.223 0.416 0.000 2.362 166 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 166 L C -1.016 175.999 176.870 0.241 0.000 0.998 166 L CA -0.305 54.702 54.840 0.279 0.000 0.820 166 L CB 1.508 43.609 42.059 0.069 0.000 1.270 166 L HN 0.386 nan 8.230 nan 0.000 0.415 167 R N 2.571 123.046 120.500 -0.041 0.000 2.599 167 R HA 0.724 5.064 4.340 -0.000 0.000 0.295 167 R C -1.250 174.917 176.300 -0.222 0.000 0.963 167 R CA -0.424 55.522 56.100 -0.256 0.000 0.883 167 R CB 1.773 31.513 30.300 -0.934 0.000 1.171 167 R HN 0.759 nan 8.270 nan 0.000 0.450 168 T N 2.950 117.424 114.554 -0.134 0.000 2.779 168 T HA 0.312 4.662 4.350 -0.000 0.000 0.280 168 T C -1.103 173.419 174.700 -0.296 0.000 0.987 168 T CA -0.731 61.230 62.100 -0.232 0.000 0.966 168 T CB 1.207 69.906 68.868 -0.282 0.000 0.933 168 T HN 0.438 nan 8.240 nan 0.000 0.442 169 D N 2.711 122.936 120.400 -0.293 0.000 2.256 169 D HA 0.578 5.218 4.640 -0.000 0.000 0.246 169 D C -0.532 175.584 176.300 -0.307 0.000 1.042 169 D CA -0.360 53.506 54.000 -0.223 0.000 0.841 169 D CB 2.098 42.871 40.800 -0.044 0.000 1.223 169 D HN 0.327 nan 8.370 nan 0.000 0.470 170 L N 1.185 122.178 121.223 -0.384 0.000 2.431 170 L HA 0.555 4.895 4.340 -0.000 0.000 0.266 170 L C -0.930 175.803 176.870 -0.228 0.000 0.978 170 L CA -0.989 53.537 54.840 -0.523 0.000 0.822 170 L CB 2.521 43.948 42.059 -1.053 0.000 1.310 170 L HN -0.009 nan 8.230 nan 0.000 0.409 171 V N 1.164 121.034 119.914 -0.073 0.000 2.577 171 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 171 V C -0.740 175.476 176.094 0.203 0.000 1.042 171 V CA -0.780 61.574 62.300 0.091 0.000 0.872 171 V CB 2.159 34.014 31.823 0.053 0.000 0.998 171 V HN 0.851 nan 8.190 nan 0.000 0.423 172 D N 2.710 123.268 120.400 0.264 0.000 2.478 172 D HA 0.226 4.866 4.640 -0.000 0.000 0.269 172 D C 0.437 176.823 176.300 0.143 0.000 1.232 172 D CA -0.579 53.609 54.000 0.313 0.000 1.059 172 D CB 0.596 41.526 40.800 0.216 0.000 1.104 172 D HN 0.283 nan 8.370 nan 0.000 0.566 173 F N -1.234 118.873 119.950 0.261 0.000 2.804 173 F HA 0.163 4.690 4.527 -0.000 0.000 0.303 173 F C 1.060 176.936 175.800 0.127 0.000 1.154 173 F CA 0.194 58.293 58.000 0.165 0.000 1.401 173 F CB -0.084 38.991 39.000 0.125 0.000 1.106 173 F HN 0.301 nan 8.300 nan 0.000 0.568 174 E N -0.554 119.783 120.200 0.228 0.000 2.685 174 E HA 0.062 4.412 4.350 -0.000 0.000 0.208 174 E C -0.433 176.222 176.600 0.091 0.000 0.996 174 E CA -0.064 56.421 56.400 0.141 0.000 1.054 174 E CB 0.067 29.834 29.700 0.112 0.000 1.075 174 E HN 0.056 nan 8.360 nan 0.000 0.460 175 D N 1.222 121.670 120.400 0.079 0.000 2.772 175 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 175 D C -0.759 175.585 176.300 0.073 0.000 1.143 175 D CA 0.731 54.764 54.000 0.055 0.000 0.700 175 D CB -1.076 39.747 40.800 0.039 0.000 1.076 175 D HN 0.299 nan 8.370 nan 0.000 0.430 176 N N 0.359 119.113 118.700 0.088 0.000 2.430 176 N HA 0.321 5.061 4.740 -0.000 0.000 0.292 176 N C -0.473 175.124 175.510 0.144 0.000 1.051 176 N CA -0.323 52.785 53.050 0.097 0.000 0.917 176 N CB 1.224 39.742 38.487 0.050 0.000 1.164 176 N HN 0.144 nan 8.380 nan 0.000 0.484 177 Y N 1.087 121.390 120.300 0.004 0.000 2.352 177 Y HA 0.346 4.896 4.550 -0.000 0.000 0.339 177 Y C -0.674 175.230 175.900 0.007 0.000 0.992 177 Y CA -0.403 57.692 58.100 -0.008 0.000 1.100 177 Y CB 1.019 39.472 38.460 -0.012 0.000 1.192 177 Y HN 0.426 nan 8.280 nan 0.000 0.458 178 Q N 5.546 124.920 119.800 -0.709 0.000 2.456 178 Q HA 0.615 4.955 4.340 -0.000 0.000 0.283 178 Q C -1.742 173.783 176.000 -0.792 0.000 1.084 178 Q CA -1.008 54.407 55.803 -0.646 0.000 0.801 178 Q CB 3.177 31.678 28.738 -0.395 0.000 1.434 178 Q HN 0.689 nan 8.270 nan 0.000 0.419 179 F N -1.407 118.128 119.950 -0.692 0.000 2.711 179 F HA 0.951 5.478 4.527 -0.000 0.000 0.313 179 F C -1.924 173.663 175.800 -0.353 0.000 1.141 179 F CA -1.133 56.518 58.000 -0.582 0.000 0.941 179 F CB 1.204 39.893 39.000 -0.519 0.000 1.349 179 F HN 0.554 nan 8.300 nan 0.000 0.464 180 A N 2.064 124.801 122.820 -0.139 0.000 2.459 180 A HA 0.689 5.008 4.320 -0.000 0.000 0.296 180 A C -1.713 175.919 177.584 0.080 0.000 1.039 180 A CA -0.807 51.216 52.037 -0.024 0.000 0.698 180 A CB 1.843 20.955 19.000 0.186 0.000 1.261 180 A HN 0.817 nan 8.150 nan 0.000 0.405 181 K N 1.353 121.646 120.400 -0.178 0.000 2.316 181 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 181 K C -1.997 174.335 176.600 -0.447 0.000 0.934 181 K CA -0.441 55.776 56.287 -0.118 0.000 0.802 181 K CB 1.548 34.035 32.500 -0.021 0.000 1.171 181 K HN 0.688 nan 8.250 nan 0.000 0.426 182 Y N 1.122 121.513 120.300 0.151 0.000 2.406 182 Y HA 0.253 4.803 4.550 -0.000 0.000 0.340 182 Y C 0.934 176.930 175.900 0.160 0.000 0.975 182 Y CA -0.909 57.295 58.100 0.174 0.000 1.056 182 Y CB 1.846 40.454 38.460 0.247 0.000 1.210 182 Y HN 0.642 nan 8.280 nan 0.000 0.448 183 R N 1.452 122.091 120.500 0.232 0.000 2.159 183 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 183 R C -0.247 176.165 176.300 0.186 0.000 1.131 183 R CA 1.530 57.729 56.100 0.164 0.000 0.982 183 R CB 0.122 30.488 30.300 0.109 0.000 0.868 183 R HN 0.677 nan 8.270 nan 0.000 0.453 184 S N -2.267 113.575 115.700 0.236 0.000 2.596 184 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 184 S C -1.172 173.602 174.600 0.290 0.000 1.155 184 S CA -1.011 57.319 58.200 0.216 0.000 0.827 184 S CB 1.656 64.930 63.200 0.123 0.000 1.130 184 S HN 0.196 nan 8.310 nan 0.000 0.467 185 F N 1.393 121.376 119.950 0.055 0.000 2.670 185 F HA 0.662 5.189 4.527 -0.000 0.000 0.332 185 F C -1.324 174.450 175.800 -0.042 0.000 1.179 185 F CA -0.327 57.670 58.000 -0.005 0.000 1.076 185 F CB 1.216 40.238 39.000 0.037 0.000 1.322 185 F HN 1.077 nan 8.300 nan 0.000 0.515 186 K N 5.095 125.005 120.400 -0.815 0.000 2.533 186 K HA 0.810 5.130 4.320 -0.000 0.000 0.272 186 K C -2.039 174.083 176.600 -0.797 0.000 0.985 186 K CA -0.925 54.913 56.287 -0.747 0.000 0.876 186 K CB 2.487 34.816 32.500 -0.285 0.000 1.452 186 K HN 0.765 nan 8.250 nan 0.000 0.439 187 V N -1.079 118.560 119.914 -0.459 0.000 2.540 187 V HA 0.791 4.911 4.120 -0.000 0.000 0.302 187 V C 0.328 176.486 176.094 0.107 0.000 1.035 187 V CA -0.487 61.709 62.300 -0.174 0.000 0.873 187 V CB 0.855 32.676 31.823 -0.004 0.000 0.992 187 V HN 1.078 nan 8.190 nan 0.000 0.428 188 A N 4.259 127.131 122.820 0.088 0.000 2.339 188 A HA 0.372 4.692 4.320 -0.000 0.000 0.272 188 A C 0.538 178.077 177.584 -0.075 0.000 1.182 188 A CA 0.623 52.705 52.037 0.075 0.000 0.819 188 A CB -0.139 18.873 19.000 0.020 0.000 1.115 188 A HN 1.246 nan 8.150 nan 0.000 0.512 189 D N -1.516 118.646 120.400 -0.398 0.000 2.478 189 D HA 0.079 4.719 4.640 -0.000 0.000 0.269 189 D C 0.842 176.816 176.300 -0.542 0.000 1.232 189 D CA 0.073 53.676 54.000 -0.661 0.000 1.059 189 D CB 0.344 40.744 40.800 -0.668 0.000 1.104 189 D HN 0.671 nan 8.370 nan 0.000 0.566 190 E N -0.251 119.576 120.200 -0.623 0.000 2.023 190 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 190 E C 2.033 178.440 176.600 -0.322 0.000 1.003 190 E CA 1.480 57.403 56.400 -0.795 0.000 0.809 190 E CB -0.415 29.125 29.700 -0.268 0.000 0.755 190 E HN 0.551 nan 8.360 nan 0.000 0.449 191 A N 0.844 123.558 122.820 -0.176 0.000 1.986 191 A HA -0.232 4.087 4.320 -0.000 0.000 0.220 191 A C 1.867 179.397 177.584 -0.090 0.000 1.171 191 A CA 1.731 53.710 52.037 -0.097 0.000 0.640 191 A CB -0.456 18.505 19.000 -0.065 0.000 0.811 191 A HN 0.379 nan 8.150 nan 0.000 0.451 192 E N -0.749 119.381 120.200 -0.117 0.000 2.403 192 E HA 0.051 4.401 4.350 -0.000 0.000 0.188 192 E C -0.418 176.167 176.600 -0.025 0.000 1.056 192 E CA -0.187 56.177 56.400 -0.061 0.000 0.892 192 E CB 0.021 29.689 29.700 -0.053 0.000 1.049 192 E HN 0.341 nan 8.360 nan 0.000 0.465 193 K N -0.396 119.966 120.400 -0.063 0.000 3.160 193 K HA -0.231 4.089 4.320 -0.000 0.000 0.280 193 K C -0.873 175.896 176.600 0.282 0.000 1.154 193 K CA 0.830 57.197 56.287 0.132 0.000 0.822 193 K CB -2.288 30.324 32.500 0.187 0.000 1.239 193 K HN 0.406 nan 8.250 nan 0.000 0.489 194 Y N -1.137 119.304 120.300 0.234 0.000 3.305 194 Y HA -0.277 4.273 4.550 -0.000 0.000 0.212 194 Y C 0.874 176.959 175.900 0.308 0.000 1.248 194 Y CA 0.751 58.971 58.100 0.199 0.000 1.359 194 Y CB -2.249 36.297 38.460 0.145 0.000 1.407 194 Y HN 0.368 nan 8.280 nan 0.000 0.572 195 N N 0.914 119.784 118.700 0.282 0.000 2.412 195 N HA 0.098 4.838 4.740 -0.000 0.000 0.254 195 N C -0.068 175.456 175.510 0.023 0.000 1.232 195 N CA -0.167 53.002 53.050 0.198 0.000 0.880 195 N CB 0.516 39.059 38.487 0.092 0.000 1.076 195 N HN 0.394 nan 8.380 nan 0.000 0.458 196 L N 4.830 125.960 121.223 -0.155 0.000 2.313 196 L HA 0.273 4.613 4.340 -0.000 0.000 0.282 196 L C -0.949 175.719 176.870 -0.337 0.000 1.092 196 L CA -0.257 54.256 54.840 -0.545 0.000 0.831 196 L CB 0.999 42.396 42.059 -1.104 0.000 1.159 196 L HN 0.203 nan 8.230 nan 0.000 0.442 197 V N 6.966 126.665 119.914 -0.360 0.000 2.349 197 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 197 V C -0.570 175.396 176.094 -0.212 0.000 1.014 197 V CA -0.502 61.667 62.300 -0.219 0.000 0.826 197 V CB 1.249 32.977 31.823 -0.159 0.000 1.009 197 V HN 0.656 nan 8.190 nan 0.000 0.431 198 L N 4.994 126.149 121.223 -0.114 0.000 2.349 198 L HA 0.909 5.249 4.340 -0.000 0.000 0.278 198 L C 0.685 177.601 176.870 0.076 0.000 0.996 198 L CA 0.287 55.111 54.840 -0.028 0.000 0.825 198 L CB 1.565 43.584 42.059 -0.067 0.000 1.243 198 L HN 0.643 nan 8.230 nan 0.000 0.412 199 G N 3.034 111.922 108.800 0.147 0.000 2.712 199 G HA2 0.434 4.394 3.960 -0.000 0.000 0.258 199 G HA3 0.434 4.394 3.960 -0.000 0.000 0.258 199 G C -0.163 174.905 174.900 0.280 0.000 1.241 199 G CA -0.158 45.052 45.100 0.184 0.000 0.923 199 G HN 1.067 nan 8.290 nan 0.000 0.548 200 A N -0.772 122.190 122.820 0.236 0.000 2.466 200 A HA 0.423 4.742 4.320 -0.000 0.000 0.238 200 A C -0.119 177.669 177.584 0.341 0.000 1.074 200 A CA -0.378 51.820 52.037 0.268 0.000 0.774 200 A CB 0.074 19.174 19.000 0.167 0.000 1.015 200 A HN 0.907 nan 8.150 nan 0.000 0.498 201 F N 3.448 123.503 119.950 0.175 0.000 2.502 201 F HA 0.332 4.859 4.527 -0.000 0.000 0.371 201 F C 0.880 176.606 175.800 -0.123 0.000 1.083 201 F CA -0.125 57.798 58.000 -0.127 0.000 1.174 201 F CB 0.417 39.396 39.000 -0.035 0.000 1.096 201 F HN 0.240 nan 8.300 nan 0.000 0.545 202 V N 4.801 124.262 119.914 -0.756 0.000 2.256 202 V HA -0.008 4.112 4.120 -0.000 0.000 0.240 202 V C 0.351 175.960 176.094 -0.809 0.000 1.036 202 V CA 1.757 63.728 62.300 -0.548 0.000 1.008 202 V CB -0.775 30.879 31.823 -0.282 0.000 0.648 202 V HN 0.875 nan 8.190 nan 0.000 0.453 203 E N -1.653 117.909 120.200 -1.063 0.000 2.415 203 E HA 0.614 4.964 4.350 -0.000 0.000 0.271 203 E C -0.531 175.646 176.600 -0.705 0.000 1.094 203 E CA -0.518 55.406 56.400 -0.795 0.000 0.881 203 E CB 1.630 31.172 29.700 -0.262 0.000 1.581 203 E HN 0.539 nan 8.360 nan 0.000 0.460 204 G N -0.261 108.250 108.800 -0.480 0.000 2.312 204 G HA2 0.196 4.156 3.960 -0.000 0.000 0.322 204 G HA3 0.196 4.156 3.960 -0.000 0.000 0.322 204 G C 0.026 174.586 174.900 -0.567 0.000 1.645 204 G CA -0.221 44.284 45.100 -0.991 0.000 0.919 204 G HN 0.908 nan 8.290 nan 0.000 0.699 205 S N -0.217 115.020 115.700 -0.771 0.000 2.603 205 S HA 0.317 4.787 4.470 -0.000 0.000 0.229 205 S C 1.982 176.416 174.600 -0.278 0.000 0.972 205 S CA 1.419 59.398 58.200 -0.368 0.000 0.935 205 S CB 0.517 63.546 63.200 -0.284 0.000 0.769 205 S HN 1.886 nan 8.310 nan 0.000 0.536 206 A N 1.029 123.650 122.820 -0.331 0.000 2.147 206 A HA 0.622 4.942 4.320 -0.000 0.000 0.211 206 A C 1.294 178.948 177.584 0.118 0.000 1.160 206 A CA 0.253 52.162 52.037 -0.214 0.000 0.781 206 A CB -0.703 17.931 19.000 -0.609 0.000 0.842 206 A HN 1.551 nan 8.150 nan 0.000 0.475 207 G N -0.212 108.644 108.800 0.094 0.000 2.705 207 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.686 207 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.686 207 G C -0.741 174.221 174.900 0.104 0.000 1.285 207 G CA -0.138 45.000 45.100 0.063 0.000 0.800 207 G HN 0.405 nan 8.290 nan 0.000 0.611 208 D N 0.286 120.391 120.400 -0.492 0.000 2.367 208 D HA 0.418 5.058 4.640 -0.000 0.000 0.255 208 D C 0.961 177.178 176.300 -0.140 0.000 1.300 208 D CA 0.467 54.206 54.000 -0.434 0.000 0.959 208 D CB -0.014 40.225 40.800 -0.935 0.000 1.064 208 D HN 0.362 nan 8.370 nan 0.000 0.509 209 S N 3.530 119.121 115.700 -0.181 0.000 2.525 209 S HA 0.195 4.665 4.470 -0.000 0.000 0.242 209 S C 0.600 174.863 174.600 -0.562 0.000 1.164 209 S CA -0.478 57.285 58.200 -0.729 0.000 1.154 209 S CB 0.287 62.485 63.200 -1.669 0.000 0.875 209 S HN 0.516 nan 8.310 nan 0.000 0.482 210 L N -0.259 120.947 121.223 -0.028 0.000 3.406 210 L HA 0.288 4.628 4.340 -0.000 0.000 0.309 210 L C 1.731 178.717 176.870 0.193 0.000 1.159 210 L CA 0.760 55.703 54.840 0.171 0.000 1.122 210 L CB -0.200 41.934 42.059 0.124 0.000 1.633 210 L HN 0.155 nan 8.230 nan 0.000 0.607 211 T N -0.145 114.519 114.554 0.184 0.000 2.788 211 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 211 T C 1.558 176.346 174.700 0.146 0.000 1.044 211 T CA 1.998 64.195 62.100 0.162 0.000 1.139 211 T CB -0.455 68.524 68.868 0.185 0.000 0.867 211 T HN 0.371 nan 8.240 nan 0.000 0.454 212 F N 1.744 121.679 119.950 -0.025 0.000 2.214 212 F HA -0.265 4.261 4.527 -0.000 0.000 0.302 212 F C 1.949 177.665 175.800 -0.139 0.000 1.063 212 F CA 1.522 59.452 58.000 -0.117 0.000 1.319 212 F CB -0.219 38.652 39.000 -0.215 0.000 1.046 212 F HN 0.352 nan 8.300 nan 0.000 0.505 213 H N -0.897 118.281 119.070 0.179 0.000 2.549 213 H HA 0.134 4.690 4.556 -0.000 0.000 0.279 213 H C 0.326 175.639 175.328 -0.025 0.000 1.018 213 H CA -0.091 56.030 56.048 0.121 0.000 1.175 213 H CB -0.541 29.376 29.762 0.258 0.000 1.485 213 H HN 0.169 nan 8.280 nan 0.000 0.543 214 N N 1.968 120.684 118.700 0.027 0.000 2.395 214 N HA -0.137 4.603 4.740 -0.000 0.000 0.246 214 N C 0.663 176.151 175.510 -0.037 0.000 1.246 214 N CA 0.496 53.524 53.050 -0.037 0.000 0.879 214 N CB 0.222 38.697 38.487 -0.020 0.000 1.098 214 N HN 0.120 nan 8.380 nan 0.000 0.444 215 N N 0.130 118.799 118.700 -0.052 0.000 2.725 215 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 215 N C -1.455 174.069 175.510 0.023 0.000 1.103 215 N CA 0.767 53.805 53.050 -0.021 0.000 0.707 215 N CB -0.889 37.587 38.487 -0.018 0.000 1.043 215 N HN 0.714 nan 8.380 nan 0.000 0.553 216 Q N -0.437 119.400 119.800 0.062 0.000 2.375 216 Q HA 0.623 4.963 4.340 -0.000 0.000 0.271 216 Q C -0.639 175.535 176.000 0.291 0.000 1.074 216 Q CA -0.493 55.408 55.803 0.162 0.000 0.808 216 Q CB 1.492 30.356 28.738 0.211 0.000 1.327 216 Q HN 0.198 nan 8.270 nan 0.000 0.441 217 S N 2.200 118.072 115.700 0.288 0.000 2.579 217 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 217 S C -0.500 174.397 174.600 0.495 0.000 1.345 217 S CA -0.296 58.131 58.200 0.380 0.000 1.031 217 S CB 0.102 63.463 63.200 0.269 0.000 0.892 217 S HN 0.535 nan 8.310 nan 0.000 0.529 218 F N 1.978 122.176 119.950 0.412 0.000 2.429 218 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 218 F C 0.498 176.470 175.800 0.286 0.000 1.109 218 F CA 0.226 58.300 58.000 0.124 0.000 1.232 218 F CB 0.608 39.615 39.000 0.011 0.000 1.157 218 F HN 0.370 nan 8.300 nan 0.000 0.564 219 S N 2.339 117.788 115.700 -0.418 0.000 2.548 219 S HA 0.674 5.144 4.470 -0.000 0.000 0.286 219 S C -0.507 173.989 174.600 -0.173 0.000 1.098 219 S CA -0.618 57.575 58.200 -0.011 0.000 0.930 219 S CB 1.856 65.154 63.200 0.164 0.000 1.070 219 S HN 0.826 nan 8.310 nan 0.000 0.480 220 T N -1.342 113.291 114.554 0.133 0.000 2.864 220 T HA 0.453 4.803 4.350 -0.000 0.000 0.289 220 T C 0.993 175.742 174.700 0.082 0.000 1.082 220 T CA -1.007 61.136 62.100 0.071 0.000 1.009 220 T CB 1.118 70.086 68.868 0.167 0.000 1.234 220 T HN 0.574 nan 8.240 nan 0.000 0.526 221 K N 0.394 120.796 120.400 0.004 0.000 2.152 221 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 221 K C 0.890 177.489 176.600 -0.002 0.000 1.048 221 K CA 2.024 58.293 56.287 -0.031 0.000 0.933 221 K CB -0.484 31.854 32.500 -0.269 0.000 0.721 221 K HN 0.716 nan 8.250 nan 0.000 0.447 222 D N 0.016 120.432 120.400 0.026 0.000 2.363 222 D HA -0.023 4.617 4.640 -0.000 0.000 0.214 222 D C -0.152 176.165 176.300 0.029 0.000 1.093 222 D CA -0.051 53.967 54.000 0.030 0.000 0.837 222 D CB 0.294 41.116 40.800 0.038 0.000 0.948 222 D HN 0.320 nan 8.370 nan 0.000 0.507 223 Q N 0.878 120.710 119.800 0.053 0.000 2.650 223 Q HA 0.118 4.458 4.340 -0.000 0.000 0.239 223 Q C -1.823 174.187 176.000 0.017 0.000 0.893 223 Q CA -0.515 55.270 55.803 -0.030 0.000 0.755 223 Q CB 1.214 29.827 28.738 -0.208 0.000 1.349 223 Q HN -0.089 nan 8.270 nan 0.000 0.461 224 D N 2.589 122.990 120.400 0.001 0.000 2.352 224 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 224 D C -0.266 176.053 176.300 0.031 0.000 1.224 224 D CA 0.156 54.175 54.000 0.032 0.000 0.879 224 D CB 0.662 41.474 40.800 0.020 0.000 1.057 224 D HN 0.454 nan 8.370 nan 0.000 0.491 225 N N 3.135 121.882 118.700 0.078 0.000 2.282 225 N HA 0.068 4.808 4.740 -0.000 0.000 0.240 225 N C -0.580 175.005 175.510 0.124 0.000 1.182 225 N CA -0.342 52.759 53.050 0.085 0.000 0.874 225 N CB 0.593 39.149 38.487 0.115 0.000 1.126 225 N HN 0.538 nan 8.380 nan 0.000 0.516 226 D N -0.758 119.720 120.400 0.130 0.000 2.478 226 D HA 0.186 4.826 4.640 -0.000 0.000 0.263 226 D C 0.600 176.971 176.300 0.119 0.000 1.153 226 D CA -0.529 53.571 54.000 0.166 0.000 1.038 226 D CB 0.933 41.861 40.800 0.212 0.000 1.120 226 D HN -0.106 nan 8.370 nan 0.000 0.564 227 L N 0.008 121.306 121.223 0.124 0.000 3.036 227 L HA 0.314 4.653 4.340 -0.000 0.000 0.237 227 L C 0.371 177.292 176.870 0.085 0.000 1.319 227 L CA -0.373 54.517 54.840 0.084 0.000 1.112 227 L CB -1.131 40.965 42.059 0.061 0.000 1.480 227 L HN 0.397 nan 8.230 nan 0.000 0.506 228 N N -0.368 118.384 118.700 0.087 0.000 2.242 228 N HA 0.123 4.863 4.740 -0.000 0.000 0.292 228 N C 0.960 176.501 175.510 0.052 0.000 1.125 228 N CA 0.083 53.180 53.050 0.078 0.000 0.783 228 N CB 2.199 40.750 38.487 0.106 0.000 1.558 228 N HN 0.096 nan 8.380 nan 0.000 0.472 229 T N -0.554 114.023 114.554 0.038 0.000 2.788 229 T HA 0.026 4.376 4.350 -0.000 0.000 0.268 229 T C 1.263 175.972 174.700 0.015 0.000 1.044 229 T CA 1.148 63.261 62.100 0.022 0.000 1.139 229 T CB -0.431 68.445 68.868 0.013 0.000 0.867 229 T HN 0.503 nan 8.240 nan 0.000 0.454 230 G N 0.982 109.790 108.800 0.014 0.000 2.504 230 G HA2 0.346 4.306 3.960 -0.000 0.000 0.257 230 G HA3 0.346 4.306 3.960 -0.000 0.000 0.257 230 G C -0.505 174.397 174.900 0.003 0.000 1.451 230 G CA -0.892 44.207 45.100 -0.002 0.000 1.059 230 G HN 0.568 nan 8.290 nan 0.000 0.550 231 N N -1.408 117.281 118.700 -0.017 0.000 2.696 231 N HA 0.211 4.951 4.740 -0.000 0.000 0.246 231 N C 1.031 176.505 175.510 -0.061 0.000 1.057 231 N CA -0.722 52.318 53.050 -0.017 0.000 0.867 231 N CB 0.583 39.065 38.487 -0.009 0.000 1.141 231 N HN 0.292 nan 8.380 nan 0.000 0.517 232 c N 1.901 120.456 118.600 -0.075 0.000 2.398 232 c HA -0.191 4.379 4.570 -0.000 0.000 0.279 232 c C 2.649 176.500 174.090 -0.398 0.000 1.250 232 c CA 1.354 57.571 56.329 -0.186 0.000 1.786 232 c CB -1.323 41.014 42.510 -0.289 0.000 2.018 232 c HN 0.887 nan 8.230 nan 0.000 0.494 233 A N 0.004 122.633 122.820 -0.319 0.000 1.929 233 A HA -0.019 4.300 4.320 -0.000 0.000 0.216 233 A C 2.251 179.908 177.584 0.121 0.000 1.176 233 A CA 1.891 53.883 52.037 -0.076 0.000 0.628 233 A CB -0.498 18.583 19.000 0.135 0.000 0.816 233 A HN 0.386 nan 8.150 nan 0.000 0.444 234 V N -0.315 119.644 119.914 0.075 0.000 2.323 234 V HA -0.281 3.839 4.120 -0.000 0.000 0.244 234 V C 2.582 178.611 176.094 -0.109 0.000 1.041 234 V CA 2.150 64.512 62.300 0.103 0.000 1.025 234 V CB -0.789 31.074 31.823 0.067 0.000 0.656 234 V HN 0.548 nan 8.190 nan 0.000 0.451 235 M N -0.791 118.659 119.600 -0.249 0.000 2.108 235 M HA -0.156 4.323 4.480 -0.000 0.000 0.261 235 M C 1.497 177.351 176.300 -0.744 0.000 1.066 235 M CA 2.226 57.185 55.300 -0.567 0.000 1.107 235 M CB -0.213 31.917 32.600 -0.783 0.000 1.356 235 M HN 0.346 nan 8.290 nan 0.000 0.406 236 F N -0.338 119.557 119.950 -0.091 0.000 2.654 236 F HA 0.216 4.742 4.527 -0.000 0.000 0.303 236 F C 0.280 176.044 175.800 -0.060 0.000 1.099 236 F CA -0.428 57.543 58.000 -0.048 0.000 1.270 236 F CB -0.312 38.717 39.000 0.047 0.000 1.024 236 F HN 0.109 nan 8.300 nan 0.000 0.548 237 Q N 0.385 120.172 119.800 -0.023 0.000 2.452 237 Q HA -0.164 4.176 4.340 -0.000 0.000 0.318 237 Q C 0.492 176.557 176.000 0.109 0.000 1.386 237 Q CA 0.551 56.217 55.803 -0.229 0.000 0.872 237 Q CB -1.874 26.605 28.738 -0.432 0.000 1.151 237 Q HN 0.652 nan 8.270 nan 0.000 0.417 238 G N -0.902 108.106 108.800 0.347 0.000 2.827 238 G HA2 0.869 4.829 3.960 -0.000 0.000 0.202 238 G HA3 0.869 4.829 3.960 -0.000 0.000 0.202 238 G C -1.753 173.330 174.900 0.305 0.000 1.185 238 G CA -0.081 45.231 45.100 0.354 0.000 0.920 238 G HN 0.816 nan 8.290 nan 0.000 0.550 239 A N -1.297 121.584 122.820 0.102 0.000 2.518 239 A HA 0.647 4.967 4.320 -0.000 0.000 0.295 239 A C -1.594 175.587 177.584 -0.672 0.000 1.052 239 A CA -0.221 51.591 52.037 -0.376 0.000 0.824 239 A CB 0.332 18.796 19.000 -0.894 0.000 1.325 239 A HN 1.249 nan 8.150 nan 0.000 0.394 240 W N 2.269 122.555 121.300 -1.690 0.000 2.881 240 W HA 0.369 5.029 4.660 -0.000 0.000 0.380 240 W C -1.223 174.430 176.519 -1.443 0.000 1.170 240 W CA -0.768 55.592 57.345 -1.642 0.000 1.171 240 W CB 0.862 29.352 29.460 -1.617 0.000 1.464 240 W HN 0.745 nan 8.180 nan 0.000 0.574 241 W N 3.879 124.786 121.300 -0.654 0.000 1.518 241 W HA 0.168 4.828 4.660 -0.000 0.000 0.426 241 W C -0.809 175.764 176.519 0.091 0.000 0.675 241 W CA -0.364 56.853 57.345 -0.213 0.000 1.936 241 W CB -1.143 28.236 29.460 -0.134 0.000 1.749 241 W HN 0.028 nan 8.180 nan 0.000 0.247 242 Y N 1.626 122.127 120.300 0.335 0.000 2.620 242 Y HA -0.049 4.501 4.550 -0.000 0.000 0.330 242 Y C 1.458 177.579 175.900 0.368 0.000 1.186 242 Y CA 0.795 59.167 58.100 0.452 0.000 1.467 242 Y CB 0.884 39.524 38.460 0.301 0.000 1.262 242 Y HN 0.148 nan 8.280 nan 0.000 0.550 243 K N 1.640 122.374 120.400 0.557 0.000 2.629 243 K HA 0.144 4.463 4.320 -0.000 0.000 0.239 243 K C -0.163 176.590 176.600 0.256 0.000 1.102 243 K CA 0.518 56.964 56.287 0.265 0.000 1.019 243 K CB 0.440 32.917 32.500 -0.039 0.000 1.481 243 K HN 0.809 nan 8.250 nan 0.000 0.455 244 N N 0.327 119.206 118.700 0.298 0.000 2.666 244 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 244 N C -0.316 175.357 175.510 0.271 0.000 1.621 244 N CA -0.333 52.868 53.050 0.252 0.000 0.785 244 N CB 0.008 38.589 38.487 0.157 0.000 1.332 244 N HN 0.173 nan 8.380 nan 0.000 0.514 245 c N -0.097 118.639 118.600 0.226 0.000 2.406 245 c HA 0.308 4.878 4.570 -0.000 0.000 0.343 245 c C 0.515 174.960 174.090 0.591 0.000 1.397 245 c CA 0.446 56.971 56.329 0.326 0.000 2.069 245 c CB -0.399 42.244 42.510 0.222 0.000 2.374 245 c HN 0.826 nan 8.230 nan 0.000 0.545 246 H N -2.480 116.752 119.070 0.270 0.000 3.037 246 H HA 0.238 4.794 4.556 -0.000 0.000 0.336 246 H C -0.872 174.382 175.328 -0.124 0.000 1.323 246 H CA -0.138 56.123 56.048 0.355 0.000 1.159 246 H CB 1.276 31.293 29.762 0.426 0.000 1.882 246 H HN -0.179 nan 8.280 nan 0.000 0.535 247 T N 1.228 115.917 114.554 0.225 0.000 3.016 247 T HA 0.193 4.543 4.350 -0.000 0.000 0.271 247 T C -0.356 174.346 174.700 0.003 0.000 0.968 247 T CA 0.628 62.652 62.100 -0.126 0.000 0.891 247 T CB -0.068 68.371 68.868 -0.716 0.000 1.149 247 T HN 0.739 nan 8.240 nan 0.000 0.524 248 S N 0.853 116.685 115.700 0.220 0.000 2.579 248 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 248 S C -1.030 173.032 174.600 -0.896 0.000 1.141 248 S CA -0.806 57.260 58.200 -0.224 0.000 0.843 248 S CB 1.953 65.010 63.200 -0.238 0.000 1.122 248 S HN 0.021 nan 8.310 nan 0.000 0.468 249 N N 0.376 118.412 118.700 -1.106 0.000 2.609 249 N HA 0.238 4.978 4.740 -0.000 0.000 0.251 249 N C -0.363 174.595 175.510 -0.919 0.000 1.526 249 N CA -0.175 52.064 53.050 -1.352 0.000 0.931 249 N CB -0.013 37.793 38.487 -1.136 0.000 1.460 249 N HN 0.445 nan 8.380 nan 0.000 0.526 250 L N 0.108 120.659 121.223 -1.121 0.000 2.362 250 L HA 0.201 4.541 4.340 -0.000 0.000 0.219 250 L C 1.110 177.827 176.870 -0.255 0.000 1.134 250 L CA 0.972 55.564 54.840 -0.413 0.000 0.807 250 L CB -0.490 41.517 42.059 -0.087 0.000 0.927 250 L HN 0.361 nan 8.230 nan 0.000 0.447 251 N N -0.299 118.257 118.700 -0.241 0.000 2.314 251 N HA 0.092 4.832 4.740 -0.000 0.000 0.200 251 N C 1.021 176.565 175.510 0.056 0.000 1.135 251 N CA 0.361 53.441 53.050 0.049 0.000 0.835 251 N CB 0.245 38.935 38.487 0.338 0.000 0.989 251 N HN 0.241 nan 8.380 nan 0.000 0.478 252 G N 0.248 108.989 108.800 -0.098 0.000 2.529 252 G HA2 0.120 4.080 3.960 -0.000 0.000 0.277 252 G HA3 0.120 4.080 3.960 -0.000 0.000 0.277 252 G C 0.226 175.121 174.900 -0.009 0.000 1.383 252 G CA -0.497 44.579 45.100 -0.041 0.000 1.050 252 G HN 0.124 nan 8.290 nan 0.000 0.526 253 R N -1.066 119.411 120.500 -0.038 0.000 2.441 253 R HA 0.079 4.418 4.340 -0.000 0.000 0.284 253 R C -0.955 175.332 176.300 -0.023 0.000 1.070 253 R CA -0.494 55.603 56.100 -0.005 0.000 1.047 253 R CB 0.971 31.241 30.300 -0.051 0.000 1.016 253 R HN 0.516 nan 8.270 nan 0.000 0.477 254 Y N 3.497 123.774 120.300 -0.037 0.000 2.517 254 Y HA 0.036 4.586 4.550 -0.000 0.000 0.341 254 Y C -0.140 175.734 175.900 -0.042 0.000 1.247 254 Y CA 0.154 58.244 58.100 -0.017 0.000 1.774 254 Y CB -0.274 38.206 38.460 0.033 0.000 1.641 254 Y HN 0.363 nan 8.280 nan 0.000 0.457 255 L N 6.331 127.448 121.223 -0.176 0.000 2.407 255 L HA 0.376 4.716 4.340 -0.000 0.000 0.261 255 L C 0.175 176.898 176.870 -0.245 0.000 1.108 255 L CA -0.586 54.141 54.840 -0.188 0.000 0.995 255 L CB 0.112 41.959 42.059 -0.354 0.000 1.349 255 L HN 0.378 nan 8.230 nan 0.000 0.423 256 R N 2.779 123.143 120.500 -0.226 0.000 3.236 256 R HA 0.123 4.463 4.340 -0.000 0.000 0.350 256 R C 1.082 176.913 176.300 -0.783 0.000 0.770 256 R CA 0.657 56.434 56.100 -0.539 0.000 1.049 256 R CB -0.719 29.283 30.300 -0.496 0.000 0.909 256 R HN 0.904 nan 8.270 nan 0.000 0.381 257 G N 2.072 110.368 108.800 -0.841 0.000 2.496 257 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.243 257 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.243 257 G C -0.168 174.173 174.900 -0.931 0.000 1.176 257 G CA -0.254 44.157 45.100 -1.149 0.000 0.940 257 G HN 0.711 nan 8.290 nan 0.000 0.573 258 T N -0.220 114.012 114.554 -0.536 0.000 2.916 258 T HA 0.548 4.898 4.350 -0.000 0.000 0.303 258 T C 0.063 174.675 174.700 -0.145 0.000 1.025 258 T CA 0.968 62.929 62.100 -0.231 0.000 1.142 258 T CB 0.938 69.769 68.868 -0.062 0.000 0.947 258 T HN 1.675 nan 8.240 nan 0.000 0.544 259 H N -0.669 118.335 119.070 -0.110 0.000 2.806 259 H HA 0.661 5.217 4.556 -0.000 0.000 0.367 259 H C 1.095 176.415 175.328 -0.012 0.000 1.136 259 H CA -1.029 54.973 56.048 -0.076 0.000 1.178 259 H CB 1.170 30.880 29.762 -0.088 0.000 1.718 259 H HN 0.557 nan 8.280 nan 0.000 0.540 260 G N 1.542 110.390 108.800 0.080 0.000 2.418 260 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 260 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 260 G C 0.525 175.502 174.900 0.128 0.000 1.158 260 G CA 0.618 45.757 45.100 0.066 0.000 0.771 260 G HN 0.844 nan 8.290 nan 0.000 0.545 261 S N -0.550 115.265 115.700 0.192 0.000 2.584 261 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 261 S C -0.462 174.346 174.600 0.348 0.000 1.346 261 S CA -0.742 57.590 58.200 0.220 0.000 1.018 261 S CB 1.039 64.328 63.200 0.149 0.000 0.899 261 S HN 0.219 nan 8.310 nan 0.000 0.542 262 F N 1.981 122.022 119.950 0.152 0.000 2.405 262 F HA 0.536 5.063 4.527 -0.000 0.000 0.355 262 F C 0.901 176.876 175.800 0.291 0.000 1.121 262 F CA -0.134 57.966 58.000 0.166 0.000 1.112 262 F CB 0.344 39.387 39.000 0.072 0.000 1.126 262 F HN 1.137 nan 8.300 nan 0.000 0.481 263 A N 4.209 126.793 122.820 -0.394 0.000 2.816 263 A HA -0.334 3.986 4.320 -0.000 0.000 0.270 263 A C 0.748 178.459 177.584 0.211 0.000 1.413 263 A CA 1.414 53.272 52.037 -0.298 0.000 0.866 263 A CB -2.672 15.573 19.000 -1.257 0.000 1.032 263 A HN 0.985 nan 8.150 nan 0.000 0.642 264 N N -0.277 118.536 118.700 0.187 0.000 2.234 264 N HA 0.385 5.125 4.740 -0.000 0.000 0.227 264 N C 0.506 175.947 175.510 -0.115 0.000 1.151 264 N CA 0.823 53.940 53.050 0.111 0.000 0.865 264 N CB -0.121 38.404 38.487 0.063 0.000 1.066 264 N HN 0.798 nan 8.380 nan 0.000 0.515 265 G N 0.158 108.835 108.800 -0.205 0.000 2.938 265 G HA2 0.547 4.506 3.960 -0.000 0.000 0.258 265 G HA3 0.547 4.506 3.960 -0.000 0.000 0.258 265 G C -0.369 174.448 174.900 -0.139 0.000 1.356 265 G CA -0.933 43.983 45.100 -0.306 0.000 1.052 265 G HN 0.178 nan 8.290 nan 0.000 0.550 266 I N 2.329 122.830 120.570 -0.116 0.000 2.352 266 I HA 0.115 4.285 4.170 -0.000 0.000 0.303 266 I C -0.492 175.701 176.117 0.127 0.000 1.194 266 I CA -0.290 60.983 61.300 -0.045 0.000 1.518 266 I CB -0.741 37.227 38.000 -0.053 0.000 1.489 266 I HN 0.093 nan 8.210 nan 0.000 0.702 267 N N 5.318 124.061 118.700 0.070 0.000 2.405 267 N HA 0.348 5.088 4.740 -0.000 0.000 0.299 267 N C -1.263 174.393 175.510 0.243 0.000 1.075 267 N CA -0.444 52.708 53.050 0.169 0.000 0.884 267 N CB 2.489 41.061 38.487 0.142 0.000 1.194 267 N HN 0.518 nan 8.380 nan 0.000 0.491 268 W N 3.718 125.102 121.300 0.139 0.000 2.543 268 W HA 0.218 4.878 4.660 -0.000 0.000 0.318 268 W C 0.863 177.352 176.519 -0.050 0.000 1.002 268 W CA -0.628 56.765 57.345 0.081 0.000 1.302 268 W CB 1.048 30.604 29.460 0.161 0.000 1.299 268 W HN 0.667 nan 8.180 nan 0.000 0.424 269 K N 2.028 122.224 120.400 -0.342 0.000 2.000 269 K HA -0.249 4.071 4.320 -0.000 0.000 0.218 269 K C 1.768 178.217 176.600 -0.252 0.000 1.053 269 K CA 2.845 58.820 56.287 -0.520 0.000 0.946 269 K CB -0.302 31.776 32.500 -0.703 0.000 0.723 269 K HN 0.408 nan 8.250 nan 0.000 0.446 270 S N -1.012 114.592 115.700 -0.160 0.000 2.603 270 S HA 0.020 4.490 4.470 -0.000 0.000 0.229 270 S C 1.561 176.246 174.600 0.143 0.000 0.972 270 S CA 0.485 58.674 58.200 -0.018 0.000 0.935 270 S CB 0.215 63.407 63.200 -0.014 0.000 0.769 270 S HN 0.491 nan 8.310 nan 0.000 0.536 271 G N 1.739 110.742 108.800 0.338 0.000 2.682 271 G HA2 0.229 4.189 3.960 -0.000 0.000 0.221 271 G HA3 0.229 4.189 3.960 -0.000 0.000 0.221 271 G C 1.020 175.990 174.900 0.118 0.000 1.386 271 G CA -0.314 44.968 45.100 0.304 0.000 0.909 271 G HN 0.461 nan 8.290 nan 0.000 0.558 272 K N 0.222 120.668 120.400 0.077 0.000 2.506 272 K HA 0.404 4.724 4.320 -0.000 0.000 0.204 272 K C 0.536 177.065 176.600 -0.117 0.000 1.045 272 K CA 0.330 56.517 56.287 -0.167 0.000 1.074 272 K CB 1.360 33.537 32.500 -0.538 0.000 0.842 272 K HN 0.634 nan 8.250 nan 0.000 0.514 273 G N 0.719 109.464 108.800 -0.091 0.000 2.728 273 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.294 273 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.294 273 G C -0.151 174.659 174.900 -0.152 0.000 1.342 273 G CA -0.638 44.361 45.100 -0.169 0.000 0.866 273 G HN 0.161 nan 8.290 nan 0.000 0.534 274 Y N 0.880 121.140 120.300 -0.067 0.000 2.578 274 Y HA 0.151 4.701 4.550 -0.000 0.000 0.297 274 Y C 2.328 178.113 175.900 -0.191 0.000 1.176 274 Y CA 1.137 59.131 58.100 -0.176 0.000 1.315 274 Y CB 0.265 38.535 38.460 -0.317 0.000 1.031 274 Y HN 0.450 nan 8.280 nan 0.000 0.524 275 N N -1.653 116.991 118.700 -0.094 0.000 2.241 275 N HA 0.004 4.744 4.740 -0.000 0.000 0.238 275 N C -1.180 173.978 175.510 -0.586 0.000 1.244 275 N CA 0.092 52.855 53.050 -0.479 0.000 0.880 275 N CB 0.693 39.055 38.487 -0.208 0.000 1.179 275 N HN 0.194 nan 8.380 nan 0.000 0.513 276 Y N 1.134 121.219 120.300 -0.358 0.000 2.338 276 Y HA 0.324 4.874 4.550 -0.000 0.000 0.333 276 Y C -0.587 175.273 175.900 -0.067 0.000 0.968 276 Y CA -0.745 57.226 58.100 -0.215 0.000 1.123 276 Y CB 1.504 39.812 38.460 -0.254 0.000 1.165 276 Y HN -0.204 nan 8.280 nan 0.000 0.452 277 S N 5.888 121.479 115.700 -0.181 0.000 2.429 277 S HA 0.425 4.895 4.470 -0.000 0.000 0.302 277 S C -0.913 173.594 174.600 -0.155 0.000 1.115 277 S CA -0.377 57.753 58.200 -0.116 0.000 1.095 277 S CB 0.069 63.156 63.200 -0.189 0.000 0.987 277 S HN 0.594 nan 8.310 nan 0.000 0.474 278 Y N 3.203 123.539 120.300 0.060 0.000 2.459 278 Y HA 0.160 4.710 4.550 -0.000 0.000 0.349 278 Y C 1.781 177.611 175.900 -0.117 0.000 1.266 278 Y CA 0.228 58.386 58.100 0.097 0.000 1.483 278 Y CB 0.539 39.015 38.460 0.028 0.000 1.362 278 Y HN 0.694 nan 8.280 nan 0.000 0.628 279 K N -0.030 120.306 120.400 -0.106 0.000 2.098 279 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 279 K C -0.565 175.981 176.600 -0.090 0.000 1.051 279 K CA 0.749 56.708 56.287 -0.546 0.000 0.957 279 K CB 0.236 32.022 32.500 -1.190 0.000 0.738 279 K HN 0.410 nan 8.250 nan 0.000 0.447 280 V N 0.264 120.147 119.914 -0.052 0.000 2.876 280 V HA 0.349 4.469 4.120 -0.000 0.000 0.312 280 V C -1.082 174.969 176.094 -0.072 0.000 1.085 280 V CA -0.854 61.432 62.300 -0.022 0.000 0.945 280 V CB 1.755 33.552 31.823 -0.043 0.000 1.017 280 V HN 0.246 nan 8.190 nan 0.000 0.428 281 S N 3.146 118.789 115.700 -0.096 0.000 2.566 281 S HA 0.677 5.147 4.470 -0.000 0.000 0.273 281 S C -1.463 173.031 174.600 -0.176 0.000 1.157 281 S CA -0.633 57.466 58.200 -0.169 0.000 0.938 281 S CB 1.893 65.006 63.200 -0.145 0.000 1.087 281 S HN 0.783 nan 8.310 nan 0.000 0.474 282 E N 3.368 123.438 120.200 -0.216 0.000 2.263 282 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 282 E C -1.147 175.259 176.600 -0.324 0.000 0.884 282 E CA -0.518 55.725 56.400 -0.262 0.000 0.766 282 E CB 2.196 31.760 29.700 -0.227 0.000 1.196 282 E HN 0.672 nan 8.360 nan 0.000 0.416 283 M N 3.555 122.870 119.600 -0.475 0.000 2.227 283 M HA 0.415 4.895 4.480 -0.000 0.000 0.335 283 M C -0.618 175.180 176.300 -0.837 0.000 1.053 283 M CA -0.620 54.284 55.300 -0.660 0.000 0.973 283 M CB 1.296 33.397 32.600 -0.832 0.000 1.623 283 M HN 0.319 nan 8.290 nan 0.000 0.434 284 K N 1.922 122.089 120.400 -0.389 0.000 2.502 284 K HA 0.810 5.130 4.320 -0.000 0.000 0.257 284 K C -1.169 175.593 176.600 0.270 0.000 0.938 284 K CA -0.995 55.261 56.287 -0.053 0.000 0.819 284 K CB 2.364 34.810 32.500 -0.091 0.000 1.333 284 K HN 0.547 nan 8.250 nan 0.000 0.434 285 V N -1.083 119.090 119.914 0.432 0.000 2.815 285 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 285 V C -0.757 175.541 176.094 0.341 0.000 1.064 285 V CA -0.922 61.639 62.300 0.435 0.000 0.952 285 V CB 1.781 33.791 31.823 0.311 0.000 1.020 285 V HN 0.999 nan 8.190 nan 0.000 0.439 286 R N 2.794 123.376 120.500 0.137 0.000 2.668 286 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 286 R C -3.128 173.095 176.300 -0.128 0.000 1.019 286 R CA -1.745 54.236 56.100 -0.198 0.000 0.894 286 R CB 3.024 32.798 30.300 -0.876 0.000 1.228 286 R HN 0.696 nan 8.270 nan 0.000 0.460 287 P HA 0.109 nan 4.420 nan 0.000 0.276 287 P C -0.258 176.980 177.300 -0.102 0.000 1.230 287 P CA 0.151 63.205 63.100 -0.078 0.000 0.776 287 P CB 1.176 32.830 31.700 -0.076 0.000 0.888 288 A N 0.000 122.790 122.820 -0.050 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 288 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486