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 1i7c_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAGYC MGRMNSDCWY LYTLDFPESR DATA SEQUENCE VISQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SXXXXTVLAS PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK Q 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.508 174.600 -0.154 0.000 1.055 69 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 69 S CB 0.000 63.253 63.200 0.088 0.000 0.593 70 M N 2.277 121.681 119.600 -0.328 0.000 2.326 70 M HA 0.720 5.197 4.480 -0.004 0.000 0.292 70 M C -2.307 173.674 176.300 -0.531 0.000 1.081 70 M CA -0.412 54.691 55.300 -0.328 0.000 0.919 70 M CB 1.111 33.595 32.600 -0.193 0.000 1.634 70 M HN 0.641 nan 8.290 nan 0.000 0.451 71 F N 3.690 123.420 119.950 -0.367 0.000 2.529 71 F HA 0.688 5.212 4.527 -0.005 0.000 0.320 71 F C -0.802 174.848 175.800 -0.250 0.000 1.118 71 F CA -0.718 57.102 58.000 -0.299 0.000 0.915 71 F CB 2.229 40.967 39.000 -0.436 0.000 1.161 71 F HN 0.198 nan 8.300 nan 0.000 0.445 72 V N 2.747 122.705 119.914 0.073 0.000 2.483 72 V HA 0.648 4.766 4.120 -0.004 0.000 0.297 72 V C -0.434 175.740 176.094 0.134 0.000 1.027 72 V CA -0.629 61.752 62.300 0.135 0.000 0.855 72 V CB 1.463 33.386 31.823 0.167 0.000 0.995 72 V HN 0.854 nan 8.190 nan 0.000 0.424 73 S N 3.527 119.313 115.700 0.142 0.000 2.823 73 S HA 0.520 4.988 4.470 -0.004 0.000 0.316 73 S C 0.994 175.687 174.600 0.155 0.000 1.116 73 S CA -0.537 57.742 58.200 0.130 0.000 0.911 73 S CB 1.755 65.020 63.200 0.109 0.000 1.276 73 S HN 0.558 nan 8.310 nan 0.000 0.565 74 K N 0.888 121.376 120.400 0.146 0.000 2.059 74 K HA -0.145 4.173 4.320 -0.004 0.000 0.212 74 K C 1.394 178.141 176.600 0.244 0.000 1.050 74 K CA 2.000 58.397 56.287 0.183 0.000 0.927 74 K CB -0.165 32.429 32.500 0.157 0.000 0.714 74 K HN 0.729 nan 8.250 nan 0.000 0.447 75 R N -1.330 119.255 120.500 0.143 0.000 2.518 75 R HA 0.216 4.553 4.340 -0.004 0.000 0.419 75 R C -0.348 175.956 176.300 0.006 0.000 0.902 75 R CA -0.478 55.629 56.100 0.011 0.000 1.146 75 R CB 0.354 30.519 30.300 -0.225 0.000 1.652 75 R HN -0.133 nan 8.270 nan 0.000 0.555 76 R N 1.279 121.836 120.500 0.096 0.000 2.439 76 R HA 0.340 4.678 4.340 -0.004 0.000 0.310 76 R C -1.805 174.593 176.300 0.163 0.000 0.955 76 R CA -0.571 55.593 56.100 0.105 0.000 0.853 76 R CB 1.287 31.631 30.300 0.072 0.000 1.171 76 R HN 0.066 nan 8.270 nan 0.000 0.449 77 F N 5.936 125.908 119.950 0.037 0.000 2.469 77 F HA 0.578 5.103 4.527 -0.004 0.000 0.332 77 F C -0.913 174.901 175.800 0.024 0.000 1.103 77 F CA -0.833 57.194 58.000 0.046 0.000 0.979 77 F CB 1.052 40.092 39.000 0.067 0.000 1.137 77 F HN 0.379 nan 8.300 nan 0.000 0.463 78 I N 7.686 127.760 120.570 -0.827 0.000 2.500 78 I HA 0.301 4.468 4.170 -0.004 0.000 0.286 78 I C -1.718 173.995 176.117 -0.673 0.000 1.063 78 I CA -0.852 60.119 61.300 -0.548 0.000 1.062 78 I CB 1.889 39.692 38.000 -0.328 0.000 1.223 78 I HN 0.413 nan 8.210 nan 0.000 0.435 79 L N 7.353 128.311 121.223 -0.441 0.000 2.333 79 L HA 0.568 4.906 4.340 -0.004 0.000 0.280 79 L C -0.829 176.006 176.870 -0.058 0.000 1.004 79 L CA -0.284 54.428 54.840 -0.213 0.000 0.820 79 L CB 1.446 43.533 42.059 0.047 0.000 1.247 79 L HN 0.519 nan 8.230 nan 0.000 0.416 80 K N 3.137 123.506 120.400 -0.051 0.000 2.545 80 K HA 0.702 5.019 4.320 -0.004 0.000 0.252 80 K C -1.202 175.347 176.600 -0.085 0.000 0.948 80 K CA -0.331 55.934 56.287 -0.036 0.000 0.827 80 K CB 1.265 33.765 32.500 -0.000 0.000 1.128 80 K HN 0.807 nan 8.250 nan 0.000 0.429 81 T N -0.079 114.430 114.554 -0.075 0.000 2.906 81 T HA 0.691 5.039 4.350 -0.004 0.000 0.295 81 T C 0.220 174.846 174.700 -0.122 0.000 1.061 81 T CA -0.805 61.228 62.100 -0.111 0.000 1.000 81 T CB 0.868 69.689 68.868 -0.078 0.000 1.103 81 T HN 0.755 nan 8.240 nan 0.000 0.486 82 C N -0.086 119.121 119.300 -0.154 0.000 3.205 82 C HA 1.068 5.525 4.460 -0.004 0.000 0.372 82 C C 1.501 176.382 174.990 -0.182 0.000 1.892 82 C CA 0.131 59.056 59.018 -0.155 0.000 1.516 82 C CB 0.501 28.149 27.740 -0.154 0.000 2.371 82 C HN 2.011 nan 8.230 nan 0.000 0.468 83 G N 0.854 109.533 108.800 -0.202 0.000 2.547 83 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.271 83 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.271 83 G C 0.471 175.208 174.900 -0.272 0.000 1.209 83 G CA 1.349 46.317 45.100 -0.220 0.000 0.959 83 G HN 2.195 nan 8.290 nan 0.000 0.563 84 T N -0.958 113.438 114.554 -0.263 0.000 3.163 84 T HA 0.438 4.785 4.350 -0.004 0.000 0.252 84 T C 1.235 175.809 174.700 -0.209 0.000 1.056 84 T CA 1.218 63.141 62.100 -0.295 0.000 0.947 84 T CB -0.667 67.996 68.868 -0.343 0.000 1.016 84 T HN 1.780 nan 8.240 nan 0.000 0.554 85 T N 1.518 115.964 114.554 -0.180 0.000 2.946 85 T HA 0.272 4.620 4.350 -0.004 0.000 0.312 85 T C 0.279 174.910 174.700 -0.115 0.000 1.066 85 T CA -0.454 61.571 62.100 -0.126 0.000 1.138 85 T CB 0.203 69.004 68.868 -0.112 0.000 1.014 85 T HN 0.352 nan 8.240 nan 0.000 0.544 86 L N 4.016 125.218 121.223 -0.035 0.000 2.556 86 L HA 0.297 4.635 4.340 -0.004 0.000 0.245 86 L C 1.753 178.683 176.870 0.100 0.000 1.174 86 L CA -0.513 54.372 54.840 0.075 0.000 1.117 86 L CB -0.002 42.076 42.059 0.033 0.000 1.409 86 L HN 0.738 nan 8.230 nan 0.000 0.411 87 L N 1.306 122.578 121.223 0.081 0.000 2.010 87 L HA -0.280 4.058 4.340 -0.004 0.000 0.219 87 L C 2.245 179.184 176.870 0.114 0.000 1.077 87 L CA 1.997 56.900 54.840 0.105 0.000 0.773 87 L CB -0.062 42.053 42.059 0.093 0.000 0.892 87 L HN 0.533 nan 8.230 nan 0.000 0.436 88 L N -0.531 120.748 121.223 0.093 0.000 2.127 88 L HA -0.273 4.065 4.340 -0.004 0.000 0.211 88 L C 2.577 179.357 176.870 -0.149 0.000 1.089 88 L CA 1.382 56.102 54.840 -0.201 0.000 0.757 88 L CB -0.660 40.950 42.059 -0.748 0.000 0.899 88 L HN 0.316 nan 8.230 nan 0.000 0.434 89 K N 0.001 120.310 120.400 -0.152 0.000 2.360 89 K HA -0.148 4.170 4.320 -0.004 0.000 0.201 89 K C 1.993 178.632 176.600 0.065 0.000 1.046 89 K CA 1.114 57.395 56.287 -0.010 0.000 0.940 89 K CB -0.086 32.407 32.500 -0.012 0.000 0.748 89 K HN 0.328 nan 8.250 nan 0.000 0.465 90 A N 0.759 123.618 122.820 0.064 0.000 2.123 90 A HA -0.054 4.264 4.320 -0.004 0.000 0.214 90 A C 1.854 179.488 177.584 0.083 0.000 1.152 90 A CA 0.364 52.446 52.037 0.074 0.000 0.728 90 A CB -0.148 18.908 19.000 0.093 0.000 0.814 90 A HN 0.159 nan 8.150 nan 0.000 0.464 91 L N 0.239 121.542 121.223 0.132 0.000 1.943 91 L HA -0.163 4.175 4.340 -0.004 0.000 0.215 91 L C 2.447 179.381 176.870 0.108 0.000 1.074 91 L CA 2.302 57.243 54.840 0.169 0.000 0.759 91 L CB -0.912 41.309 42.059 0.269 0.000 0.888 91 L HN 0.184 nan 8.230 nan 0.000 0.433 92 V N 0.291 120.254 119.914 0.082 0.000 2.252 92 V HA -0.268 3.850 4.120 -0.004 0.000 0.249 92 V C 0.039 176.142 176.094 0.015 0.000 1.056 92 V CA 2.512 64.821 62.300 0.014 0.000 1.022 92 V CB -2.056 29.758 31.823 -0.015 0.000 0.641 92 V HN 0.375 nan 8.190 nan 0.000 0.445 93 P HA -0.167 nan 4.420 nan 0.000 0.215 93 P C 1.919 179.215 177.300 -0.006 0.000 1.153 93 P CA 1.274 64.381 63.100 0.012 0.000 0.853 93 P CB -0.104 31.606 31.700 0.017 0.000 0.788 94 L N -0.768 120.435 121.223 -0.033 0.000 2.017 94 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 94 L C 2.146 178.990 176.870 -0.043 0.000 1.073 94 L CA 1.844 56.616 54.840 -0.113 0.000 0.745 94 L CB -1.405 40.520 42.059 -0.223 0.000 0.894 94 L HN -0.132 nan 8.230 nan 0.000 0.432 95 L N -0.665 120.567 121.223 0.015 0.000 2.127 95 L HA -0.245 4.093 4.340 -0.004 0.000 0.211 95 L C 2.603 179.504 176.870 0.052 0.000 1.089 95 L CA 1.465 56.339 54.840 0.057 0.000 0.757 95 L CB -0.637 41.459 42.059 0.062 0.000 0.899 95 L HN 0.336 nan 8.230 nan 0.000 0.434 96 K N 0.075 120.495 120.400 0.033 0.000 2.031 96 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 96 K C 2.123 178.765 176.600 0.071 0.000 1.049 96 K CA 0.956 57.265 56.287 0.037 0.000 0.939 96 K CB -0.105 32.410 32.500 0.024 0.000 0.717 96 K HN 0.204 nan 8.250 nan 0.000 0.438 97 L N 0.588 121.861 121.223 0.083 0.000 2.042 97 L HA -0.200 4.138 4.340 -0.004 0.000 0.210 97 L C 2.538 179.521 176.870 0.188 0.000 1.076 97 L CA 1.237 56.177 54.840 0.167 0.000 0.749 97 L CB -0.596 41.500 42.059 0.062 0.000 0.893 97 L HN 0.217 nan 8.230 nan 0.000 0.432 98 A N -0.104 122.790 122.820 0.123 0.000 2.015 98 A HA -0.219 4.099 4.320 -0.004 0.000 0.219 98 A C 2.337 180.003 177.584 0.137 0.000 1.163 98 A CA 1.678 53.822 52.037 0.177 0.000 0.646 98 A CB -0.391 18.751 19.000 0.236 0.000 0.806 98 A HN 0.296 nan 8.150 nan 0.000 0.448 99 R N 0.348 120.908 120.500 0.099 0.000 2.055 99 R HA -0.047 4.290 4.340 -0.004 0.000 0.226 99 R C 1.315 177.604 176.300 -0.019 0.000 1.135 99 R CA 1.902 58.030 56.100 0.046 0.000 0.959 99 R CB -0.623 29.700 30.300 0.038 0.000 0.854 99 R HN 0.392 nan 8.270 nan 0.000 0.431 100 D N -0.845 119.538 120.400 -0.028 0.000 2.117 100 D HA -0.131 4.507 4.640 -0.004 0.000 0.198 100 D C 1.617 177.745 176.300 -0.287 0.000 0.982 100 D CA 1.467 55.365 54.000 -0.169 0.000 0.828 100 D CB -0.149 40.517 40.800 -0.223 0.000 0.967 100 D HN 0.301 nan 8.370 nan 0.000 0.464 101 Y N 0.351 120.618 120.300 -0.055 0.000 2.301 101 Y HA 0.093 4.641 4.550 -0.003 0.000 0.295 101 Y C 2.586 178.409 175.900 -0.129 0.000 1.126 101 Y CA 0.703 58.762 58.100 -0.068 0.000 1.154 101 Y CB -0.032 38.403 38.460 -0.042 0.000 1.075 101 Y HN -0.159 nan 8.280 nan 0.000 0.534 102 S N -1.369 114.309 115.700 -0.037 0.000 2.478 102 S HA 0.190 4.657 4.470 -0.004 0.000 0.222 102 S C 1.787 176.042 174.600 -0.575 0.000 1.008 102 S CA 0.752 58.735 58.200 -0.362 0.000 0.928 102 S CB -0.012 62.884 63.200 -0.507 0.000 0.781 102 S HN 0.700 nan 8.310 nan 0.000 0.518 103 G N 1.178 109.789 108.800 -0.316 0.000 2.176 103 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.253 103 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.253 103 G C 0.058 174.888 174.900 -0.116 0.000 0.979 103 G CA -0.398 44.571 45.100 -0.218 0.000 0.641 103 G HN 0.514 nan 8.290 nan 0.000 0.530 104 F N 2.014 121.989 119.950 0.043 0.000 2.502 104 F HA 0.368 4.893 4.527 -0.004 0.000 0.371 104 F C 1.431 177.256 175.800 0.041 0.000 1.083 104 F CA 0.016 58.044 58.000 0.045 0.000 1.174 104 F CB 0.849 39.885 39.000 0.060 0.000 1.096 104 F HN 0.223 nan 8.300 nan 0.000 0.545 105 D N 0.107 120.646 120.400 0.230 0.000 2.474 105 D HA 0.040 4.678 4.640 -0.004 0.000 0.213 105 D C 0.273 176.645 176.300 0.120 0.000 1.120 105 D CA 0.148 54.230 54.000 0.136 0.000 0.836 105 D CB 0.480 41.331 40.800 0.084 0.000 1.019 105 D HN 0.291 nan 8.370 nan 0.000 0.507 106 S N -0.152 115.622 115.700 0.124 0.000 2.536 106 S HA 0.640 5.108 4.470 -0.004 0.000 0.298 106 S C -0.773 173.859 174.600 0.054 0.000 1.083 106 S CA -0.768 57.480 58.200 0.079 0.000 0.995 106 S CB 1.032 64.254 63.200 0.036 0.000 1.058 106 S HN 0.126 nan 8.310 nan 0.000 0.488 107 I N 3.973 124.586 120.570 0.071 0.000 2.353 107 I HA 0.288 4.456 4.170 -0.004 0.000 0.293 107 I C 1.298 177.349 176.117 -0.110 0.000 0.992 107 I CA -0.282 61.063 61.300 0.075 0.000 1.268 107 I CB 1.746 39.901 38.000 0.258 0.000 1.387 107 I HN 0.814 nan 8.210 nan 0.000 0.478 108 Q N 4.261 124.000 119.800 -0.102 0.000 2.036 108 Q HA -0.013 4.324 4.340 -0.004 0.000 0.195 108 Q C 0.286 176.238 176.000 -0.081 0.000 0.971 108 Q CA 0.885 56.580 55.803 -0.180 0.000 0.826 108 Q CB 0.470 29.160 28.738 -0.079 0.000 0.896 108 Q HN 0.809 nan 8.270 nan 0.000 0.449 109 S N -1.459 114.300 115.700 0.099 0.000 2.564 109 S HA 0.615 5.083 4.470 -0.004 0.000 0.274 109 S C -1.237 173.376 174.600 0.022 0.000 1.124 109 S CA -0.938 57.333 58.200 0.119 0.000 0.869 109 S CB 1.755 65.067 63.200 0.187 0.000 1.105 109 S HN 0.296 nan 8.310 nan 0.000 0.472 110 F N 1.394 121.017 119.950 -0.546 0.000 2.588 110 F HA 0.760 5.285 4.527 -0.003 0.000 0.314 110 F C -2.395 172.891 175.800 -0.856 0.000 1.134 110 F CA -0.947 56.766 58.000 -0.478 0.000 0.961 110 F CB 1.383 40.164 39.000 -0.365 0.000 1.239 110 F HN 0.673 nan 8.300 nan 0.000 0.448 111 F N 6.971 126.571 119.950 -0.582 0.000 2.671 111 F HA 0.293 4.818 4.527 -0.004 0.000 0.332 111 F C -1.529 174.027 175.800 -0.408 0.000 1.189 111 F CA -0.865 56.891 58.000 -0.406 0.000 0.988 111 F CB 1.232 39.967 39.000 -0.442 0.000 1.258 111 F HN 0.423 nan 8.300 nan 0.000 0.471 112 Y N 3.584 123.804 120.300 -0.134 0.000 2.331 112 Y HA 0.721 5.268 4.550 -0.004 0.000 0.338 112 Y C -0.336 175.559 175.900 -0.009 0.000 0.992 112 Y CA -0.853 57.216 58.100 -0.051 0.000 1.121 112 Y CB 1.407 39.946 38.460 0.132 0.000 1.184 112 Y HN 0.589 nan 8.280 nan 0.000 0.469 113 S N 6.496 121.717 115.700 -0.798 0.000 2.570 113 S HA 0.933 5.401 4.470 -0.004 0.000 0.270 113 S C -1.388 172.753 174.600 -0.765 0.000 1.149 113 S CA -1.156 56.544 58.200 -0.834 0.000 0.837 113 S CB 2.602 65.399 63.200 -0.673 0.000 1.124 113 S HN 1.053 nan 8.310 nan 0.000 0.465 114 R N 0.309 120.342 120.500 -0.779 0.000 2.687 114 R HA 0.529 4.867 4.340 -0.004 0.000 0.265 114 R C -1.711 174.342 176.300 -0.412 0.000 1.048 114 R CA -1.076 54.757 56.100 -0.445 0.000 0.884 114 R CB 1.108 31.145 30.300 -0.439 0.000 1.258 114 R HN 0.753 nan 8.270 nan 0.000 0.469 115 K N 1.275 121.617 120.400 -0.095 0.000 2.090 115 K HA 0.182 4.499 4.320 -0.004 0.000 0.250 115 K C -0.517 175.999 176.600 -0.140 0.000 1.004 115 K CA -0.553 55.750 56.287 0.026 0.000 0.919 115 K CB 0.721 33.378 32.500 0.262 0.000 1.045 115 K HN 0.787 nan 8.250 nan 0.000 0.471 116 N N 1.219 119.873 118.700 -0.077 0.000 2.412 116 N HA -0.032 4.706 4.740 -0.004 0.000 0.258 116 N C -0.772 174.752 175.510 0.024 0.000 1.236 116 N CA -0.147 52.899 53.050 -0.006 0.000 0.882 116 N CB 0.125 38.649 38.487 0.060 0.000 1.066 116 N HN 0.241 nan 8.380 nan 0.000 0.465 117 F N 1.098 121.098 119.950 0.084 0.000 2.496 117 F HA 0.055 4.580 4.527 -0.004 0.000 0.344 117 F C 1.893 177.713 175.800 0.033 0.000 1.155 117 F CA -0.740 57.274 58.000 0.023 0.000 1.302 117 F CB 0.628 39.638 39.000 0.017 0.000 1.159 117 F HN 0.501 nan 8.300 nan 0.000 0.595 118 M N 0.889 120.624 119.600 0.226 0.000 2.447 118 M HA -0.026 4.452 4.480 -0.004 0.000 0.264 118 M C 0.375 176.735 176.300 0.102 0.000 1.095 118 M CA 1.436 56.818 55.300 0.136 0.000 1.125 118 M CB 0.153 32.811 32.600 0.097 0.000 1.389 118 M HN 0.389 nan 8.290 nan 0.000 0.459 119 K N -0.308 120.143 120.400 0.085 0.000 2.950 119 K HA 0.218 4.535 4.320 -0.004 0.000 0.199 119 K C -2.349 174.283 176.600 0.052 0.000 1.144 119 K CA -1.108 55.204 56.287 0.041 0.000 0.983 119 K CB 1.031 33.505 32.500 -0.043 0.000 1.187 119 K HN -0.225 nan 8.250 nan 0.000 0.595 120 P HA -0.242 nan 4.420 nan 0.000 0.216 120 P C 1.065 178.415 177.300 0.084 0.000 1.154 120 P CA 1.463 64.665 63.100 0.170 0.000 0.865 120 P CB 0.245 32.069 31.700 0.205 0.000 0.789 121 S N -2.208 113.536 115.700 0.074 0.000 2.469 121 S HA -0.233 4.234 4.470 -0.004 0.000 0.238 121 S C 1.945 176.592 174.600 0.078 0.000 0.998 121 S CA 1.003 59.241 58.200 0.063 0.000 0.957 121 S CB -1.496 61.734 63.200 0.050 0.000 0.764 121 S HN 0.349 nan 8.310 nan 0.000 0.514 122 H N 0.434 119.458 119.070 -0.077 0.000 2.470 122 H HA 0.154 4.709 4.556 -0.002 0.000 0.289 122 H C 0.563 175.811 175.328 -0.133 0.000 1.033 122 H CA 0.339 56.321 56.048 -0.110 0.000 1.331 122 H CB 0.156 29.827 29.762 -0.152 0.000 1.414 122 H HN 0.393 nan 8.280 nan 0.000 0.545 123 Q N 0.587 120.304 119.800 -0.139 0.000 2.454 123 Q HA 0.171 4.509 4.340 -0.004 0.000 0.247 123 Q C 0.258 176.207 176.000 -0.085 0.000 1.028 123 Q CA 0.163 55.846 55.803 -0.201 0.000 0.910 123 Q CB 1.289 29.896 28.738 -0.219 0.000 1.276 123 Q HN 0.421 nan 8.270 nan 0.000 0.489 124 G N -0.049 108.712 108.800 -0.065 0.000 2.552 124 G HA2 0.320 4.278 3.960 -0.004 0.000 0.324 124 G HA3 0.320 4.278 3.960 -0.004 0.000 0.324 124 G C -1.347 173.578 174.900 0.042 0.000 1.217 124 G CA -0.576 44.524 45.100 -0.001 0.000 0.989 124 G HN 0.529 nan 8.290 nan 0.000 0.490 125 Y N 1.441 121.703 120.300 -0.064 0.000 2.597 125 Y HA 0.296 4.844 4.550 -0.004 0.000 0.336 125 Y C -1.321 174.460 175.900 -0.197 0.000 1.216 125 Y CA -1.080 56.954 58.100 -0.109 0.000 1.463 125 Y CB 1.429 39.843 38.460 -0.076 0.000 1.303 125 Y HN 0.266 nan 8.280 nan 0.000 0.576 126 P HA 0.106 nan 4.420 nan 0.000 0.254 126 P C -0.585 176.214 177.300 -0.835 0.000 1.620 126 P CA 0.480 62.738 63.100 -1.403 0.000 1.050 126 P CB 0.145 30.729 31.700 -1.860 0.000 1.539 127 H N -0.224 118.693 119.070 -0.255 0.000 2.487 127 H HA 0.303 4.857 4.556 -0.003 0.000 0.290 127 H C 1.425 176.796 175.328 0.071 0.000 1.081 127 H CA -0.162 55.860 56.048 -0.043 0.000 1.116 127 H CB 0.320 30.095 29.762 0.022 0.000 1.560 127 H HN 0.175 nan 8.280 nan 0.000 0.548 128 R N 1.080 121.635 120.500 0.092 0.000 2.148 128 R HA -0.082 4.255 4.340 -0.004 0.000 0.227 128 R C 0.006 176.396 176.300 0.150 0.000 1.103 128 R CA 1.165 57.332 56.100 0.111 0.000 0.983 128 R CB 0.122 30.471 30.300 0.081 0.000 0.874 128 R HN 0.525 nan 8.270 nan 0.000 0.451 129 N N -3.928 114.848 118.700 0.126 0.000 3.185 129 N HA -0.037 4.701 4.740 -0.004 0.000 0.238 129 N C -0.286 175.258 175.510 0.056 0.000 1.451 129 N CA -0.728 52.379 53.050 0.096 0.000 0.888 129 N CB -0.089 38.434 38.487 0.059 0.000 1.413 129 N HN -0.269 nan 8.380 nan 0.000 0.511 130 F N 0.649 120.446 119.950 -0.256 0.000 2.171 130 F HA -0.032 4.493 4.527 -0.003 0.000 0.300 130 F C 2.108 177.799 175.800 -0.182 0.000 1.090 130 F CA 1.633 59.431 58.000 -0.336 0.000 1.293 130 F CB -0.272 38.276 39.000 -0.753 0.000 1.013 130 F HN 0.484 nan 8.300 nan 0.000 0.486 131 Q N 0.127 119.833 119.800 -0.155 0.000 2.124 131 Q HA -0.251 4.086 4.340 -0.004 0.000 0.202 131 Q C 2.176 178.064 176.000 -0.187 0.000 0.977 131 Q CA 1.784 57.473 55.803 -0.190 0.000 0.850 131 Q CB -0.822 27.870 28.738 -0.076 0.000 0.901 131 Q HN 0.611 nan 8.270 nan 0.000 0.429 132 E N 0.912 121.034 120.200 -0.131 0.000 2.152 132 E HA -0.160 4.187 4.350 -0.004 0.000 0.192 132 E C 1.506 177.977 176.600 -0.215 0.000 0.983 132 E CA 0.715 57.044 56.400 -0.119 0.000 0.818 132 E CB 0.232 29.889 29.700 -0.072 0.000 0.758 132 E HN 0.440 nan 8.360 nan 0.000 0.467 133 E N 0.284 120.321 120.200 -0.272 0.000 2.107 133 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 133 E C 2.144 178.496 176.600 -0.413 0.000 0.982 133 E CA 0.897 57.088 56.400 -0.349 0.000 0.809 133 E CB 0.011 29.602 29.700 -0.180 0.000 0.756 133 E HN 0.341 nan 8.360 nan 0.000 0.459 134 I N 1.498 121.763 120.570 -0.507 0.000 2.179 134 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 134 I C 2.297 178.261 176.117 -0.256 0.000 1.088 134 I CA 0.972 62.006 61.300 -0.443 0.000 1.357 134 I CB -0.229 37.534 38.000 -0.395 0.000 1.051 134 I HN 0.058 nan 8.210 nan 0.000 0.409 135 E N 0.543 120.630 120.200 -0.187 0.000 2.085 135 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 135 E C 2.048 178.588 176.600 -0.101 0.000 0.994 135 E CA 1.427 57.761 56.400 -0.110 0.000 0.801 135 E CB -0.567 29.096 29.700 -0.063 0.000 0.743 135 E HN 0.467 nan 8.360 nan 0.000 0.453 136 F N 1.046 120.836 119.950 -0.268 0.000 2.134 136 F HA -0.163 4.363 4.527 -0.003 0.000 0.299 136 F C 2.160 177.799 175.800 -0.268 0.000 1.097 136 F CA 1.151 58.987 58.000 -0.273 0.000 1.264 136 F CB -0.046 38.711 39.000 -0.405 0.000 1.001 136 F HN -0.068 nan 8.300 nan 0.000 0.479 137 L N -0.238 120.888 121.223 -0.162 0.000 2.179 137 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 137 L C 1.874 178.702 176.870 -0.070 0.000 1.096 137 L CA 1.265 55.981 54.840 -0.206 0.000 0.779 137 L CB -0.708 40.921 42.059 -0.717 0.000 0.922 137 L HN 0.141 nan 8.230 nan 0.000 0.443 138 N N -0.088 118.567 118.700 -0.076 0.000 2.396 138 N HA -0.088 4.650 4.740 -0.004 0.000 0.180 138 N C 1.765 177.217 175.510 -0.098 0.000 1.028 138 N CA 0.686 53.732 53.050 -0.008 0.000 0.893 138 N CB 0.005 38.485 38.487 -0.012 0.000 0.967 138 N HN 0.289 nan 8.380 nan 0.000 0.440 139 A N 0.381 123.087 122.820 -0.190 0.000 2.119 139 A HA 0.048 4.365 4.320 -0.004 0.000 0.216 139 A C 1.854 179.257 177.584 -0.300 0.000 1.152 139 A CA 0.665 52.560 52.037 -0.237 0.000 0.708 139 A CB -0.118 18.706 19.000 -0.295 0.000 0.805 139 A HN 0.186 nan 8.150 nan 0.000 0.460 140 I N -2.564 117.786 120.570 -0.368 0.000 2.899 140 I HA 0.169 4.337 4.170 -0.004 0.000 0.257 140 I C -0.140 175.597 176.117 -0.633 0.000 1.115 140 I CA 0.221 61.169 61.300 -0.587 0.000 1.451 140 I CB 0.108 37.592 38.000 -0.860 0.000 1.251 140 I HN 0.155 nan 8.210 nan 0.000 0.456 141 F N 1.893 121.737 119.950 -0.175 0.000 2.450 141 F HA 0.358 4.883 4.527 -0.004 0.000 0.332 141 F C -1.597 174.127 175.800 -0.127 0.000 1.093 141 F CA -2.083 55.821 58.000 -0.160 0.000 1.003 141 F CB 0.478 39.346 39.000 -0.220 0.000 1.151 141 F HN -0.185 nan 8.300 nan 0.000 0.474 142 P HA -0.037 nan 4.420 nan 0.000 0.239 142 P C -0.094 177.184 177.300 -0.038 0.000 1.188 142 P CA 0.751 63.847 63.100 -0.006 0.000 0.794 142 P CB 0.243 31.934 31.700 -0.015 0.000 0.937 143 N N 0.409 119.062 118.700 -0.079 0.000 2.671 143 N HA 0.156 4.894 4.740 -0.004 0.000 0.303 143 N C 0.533 175.873 175.510 -0.284 0.000 1.351 143 N CA -0.447 52.495 53.050 -0.180 0.000 0.991 143 N CB -0.379 37.960 38.487 -0.248 0.000 1.307 143 N HN -0.134 nan 8.380 nan 0.000 0.512 144 G N -0.336 108.330 108.800 -0.223 0.000 2.634 144 G HA2 0.569 4.526 3.960 -0.004 0.000 0.255 144 G HA3 0.569 4.526 3.960 -0.004 0.000 0.255 144 G C -0.847 173.755 174.900 -0.496 0.000 1.205 144 G CA -0.357 44.473 45.100 -0.451 0.000 0.884 144 G HN 0.565 nan 8.290 nan 0.000 0.549 145 A N -0.290 122.072 122.820 -0.764 0.000 2.513 145 A HA 0.676 4.993 4.320 -0.004 0.000 0.285 145 A C -0.090 177.137 177.584 -0.595 0.000 1.047 145 A CA 0.078 51.793 52.037 -0.536 0.000 0.864 145 A CB 0.960 19.786 19.000 -0.291 0.000 1.373 145 A HN 1.581 nan 8.150 nan 0.000 0.403 146 G N 1.107 109.624 108.800 -0.472 0.000 2.343 146 G HA2 0.599 4.557 3.960 -0.004 0.000 0.319 146 G HA3 0.599 4.557 3.960 -0.004 0.000 0.319 146 G C -1.060 173.658 174.900 -0.303 0.000 1.126 146 G CA -0.302 44.711 45.100 -0.146 0.000 0.889 146 G HN 0.518 nan 8.290 nan 0.000 0.457 147 Y N 0.197 120.641 120.300 0.241 0.000 2.462 147 Y HA 0.499 5.047 4.550 -0.004 0.000 0.346 147 Y C 0.034 175.997 175.900 0.105 0.000 0.976 147 Y CA -0.954 57.238 58.100 0.153 0.000 1.044 147 Y CB 2.461 40.983 38.460 0.105 0.000 1.230 147 Y HN 0.603 nan 8.280 nan 0.000 0.455 148 C N 5.231 124.663 119.300 0.220 0.000 2.293 148 C HA 0.692 5.150 4.460 -0.004 0.000 0.323 148 C C -0.751 174.205 174.990 -0.056 0.000 1.240 148 C CA -0.768 58.265 59.018 0.024 0.000 1.497 148 C CB -1.163 26.624 27.740 0.078 0.000 2.171 148 C HN 0.787 nan 8.230 nan 0.000 0.465 149 M N 4.935 124.421 119.600 -0.190 0.000 2.264 149 M HA 0.710 5.187 4.480 -0.004 0.000 0.352 149 M C 0.732 176.645 176.300 -0.646 0.000 1.173 149 M CA 1.408 56.482 55.300 -0.378 0.000 1.075 149 M CB 0.955 33.343 32.600 -0.354 0.000 1.621 149 M HN 1.205 nan 8.290 nan 0.000 0.457 150 G N 3.765 112.238 108.800 -0.545 0.000 2.545 150 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.216 150 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.216 150 G C -0.941 173.915 174.900 -0.073 0.000 1.314 150 G CA -0.961 44.001 45.100 -0.232 0.000 0.906 150 G HN 0.720 nan 8.290 nan 0.000 0.563 151 R N 0.247 120.744 120.500 -0.005 0.000 2.207 151 R HA 0.476 4.813 4.340 -0.004 0.000 0.334 151 R C 0.946 177.243 176.300 -0.004 0.000 1.013 151 R CA -0.567 55.536 56.100 0.005 0.000 0.858 151 R CB 0.823 31.141 30.300 0.030 0.000 1.094 151 R HN 0.532 nan 8.270 nan 0.000 0.457 152 M N 2.444 122.048 119.600 0.006 0.000 2.250 152 M HA -0.028 4.450 4.480 -0.004 0.000 0.325 152 M C 0.339 176.665 176.300 0.043 0.000 1.084 152 M CA 0.319 55.636 55.300 0.029 0.000 1.161 152 M CB 0.156 32.787 32.600 0.052 0.000 1.481 152 M HN 0.612 nan 8.290 nan 0.000 0.449 153 N N 0.453 119.190 118.700 0.062 0.000 2.740 153 N HA -0.162 4.576 4.740 -0.004 0.000 0.248 153 N C -0.662 174.881 175.510 0.056 0.000 1.062 153 N CA 1.083 54.171 53.050 0.064 0.000 0.704 153 N CB -0.795 37.726 38.487 0.057 0.000 0.968 153 N HN 0.766 nan 8.380 nan 0.000 0.547 154 S N -1.513 114.218 115.700 0.052 0.000 2.682 154 S HA 0.141 4.609 4.470 -0.004 0.000 0.280 154 S C -1.962 172.670 174.600 0.053 0.000 1.207 154 S CA -0.771 57.462 58.200 0.054 0.000 0.987 154 S CB 0.529 63.757 63.200 0.047 0.000 1.263 154 S HN 0.105 nan 8.310 nan 0.000 0.494 155 D N 2.257 122.699 120.400 0.070 0.000 2.367 155 D HA 0.320 4.958 4.640 -0.004 0.000 0.255 155 D C 0.309 176.666 176.300 0.096 0.000 1.300 155 D CA 0.429 54.487 54.000 0.096 0.000 0.959 155 D CB -0.448 40.425 40.800 0.121 0.000 1.064 155 D HN 0.643 nan 8.370 nan 0.000 0.509 156 C N 1.492 120.789 119.300 -0.005 0.000 2.973 156 C HA 0.801 5.259 4.460 -0.004 0.000 0.329 156 C C -0.936 173.949 174.990 -0.175 0.000 1.327 156 C CA -1.101 57.828 59.018 -0.148 0.000 1.632 156 C CB 1.298 28.845 27.740 -0.322 0.000 2.098 156 C HN 0.704 nan 8.230 nan 0.000 0.469 157 W N 0.832 121.775 121.300 -0.595 0.000 2.900 157 W HA 0.655 5.312 4.660 -0.005 0.000 0.336 157 W C -1.930 174.201 176.519 -0.646 0.000 1.064 157 W CA -0.761 56.290 57.345 -0.489 0.000 1.237 157 W CB 1.097 30.474 29.460 -0.140 0.000 1.391 157 W HN 0.787 nan 8.180 nan 0.000 0.468 158 Y N 6.406 126.197 120.300 -0.849 0.000 2.323 158 Y HA 0.636 5.183 4.550 -0.005 0.000 0.331 158 Y C -0.206 174.988 175.900 -1.178 0.000 1.092 158 Y CA -1.050 56.400 58.100 -1.083 0.000 1.150 158 Y CB 1.478 38.939 38.460 -1.664 0.000 1.200 158 Y HN 0.299 nan 8.280 nan 0.000 0.472 159 L N 4.252 125.190 121.223 -0.475 0.000 2.431 159 L HA 0.530 4.868 4.340 -0.004 0.000 0.266 159 L C -2.155 174.885 176.870 0.284 0.000 0.978 159 L CA -1.054 53.619 54.840 -0.278 0.000 0.822 159 L CB 1.646 43.511 42.059 -0.323 0.000 1.310 159 L HN 0.611 nan 8.230 nan 0.000 0.409 160 Y N 3.456 123.889 120.300 0.222 0.000 2.338 160 Y HA 0.708 5.256 4.550 -0.004 0.000 0.333 160 Y C -0.643 175.377 175.900 0.199 0.000 0.968 160 Y CA -0.118 58.154 58.100 0.286 0.000 1.123 160 Y CB 1.783 40.485 38.460 0.405 0.000 1.165 160 Y HN 0.800 nan 8.280 nan 0.000 0.452 161 T N 5.814 120.212 114.554 -0.260 0.000 2.865 161 T HA 0.579 4.926 4.350 -0.004 0.000 0.294 161 T C -1.648 172.755 174.700 -0.496 0.000 1.119 161 T CA -0.740 61.202 62.100 -0.264 0.000 1.007 161 T CB 0.928 69.595 68.868 -0.335 0.000 1.225 161 T HN 0.595 nan 8.240 nan 0.000 0.515 162 L N 2.887 123.815 121.223 -0.491 0.000 2.272 162 L HA 0.422 4.759 4.340 -0.004 0.000 0.289 162 L C -0.471 176.034 176.870 -0.608 0.000 1.032 162 L CA -0.807 53.615 54.840 -0.697 0.000 0.810 162 L CB 1.366 42.832 42.059 -0.989 0.000 1.205 162 L HN 0.682 nan 8.230 nan 0.000 0.422 163 D N 3.210 123.325 120.400 -0.475 0.000 2.374 163 D HA 0.186 4.824 4.640 -0.004 0.000 0.240 163 D C -0.849 175.290 176.300 -0.268 0.000 1.229 163 D CA -0.032 53.831 54.000 -0.228 0.000 0.895 163 D CB 0.226 40.961 40.800 -0.109 0.000 1.046 163 D HN 0.060 nan 8.370 nan 0.000 0.498 164 F N 5.167 125.124 119.950 0.012 0.000 2.351 164 F HA 0.313 4.837 4.527 -0.004 0.000 0.362 164 F C -1.437 174.389 175.800 0.043 0.000 1.131 164 F CA -2.166 55.846 58.000 0.020 0.000 1.187 164 F CB 1.356 40.369 39.000 0.021 0.000 1.434 164 F HN 0.341 nan 8.300 nan 0.000 0.553 165 P HA -0.104 nan 4.420 nan 0.000 0.212 165 P C 0.982 178.360 177.300 0.129 0.000 1.179 165 P CA 0.901 64.083 63.100 0.137 0.000 0.898 165 P CB 0.334 32.089 31.700 0.091 0.000 0.775 166 E N 0.064 120.337 120.200 0.122 0.000 2.357 166 E HA 0.064 4.411 4.350 -0.004 0.000 0.194 166 E C -0.386 176.260 176.600 0.076 0.000 1.177 166 E CA 0.010 56.464 56.400 0.090 0.000 0.998 166 E CB -0.958 28.787 29.700 0.076 0.000 1.106 166 E HN 0.213 nan 8.360 nan 0.000 0.470 167 S N -1.065 114.687 115.700 0.088 0.000 2.550 167 S HA 0.819 5.286 4.470 -0.004 0.000 0.270 167 S C -0.505 174.117 174.600 0.036 0.000 1.145 167 S CA -1.216 56.997 58.200 0.022 0.000 0.852 167 S CB 2.393 65.541 63.200 -0.086 0.000 1.119 167 S HN 0.223 nan 8.310 nan 0.000 0.465 168 R N -0.621 119.881 120.500 0.004 0.000 2.826 168 R HA 0.890 5.228 4.340 -0.004 0.000 0.269 168 R C -2.130 174.171 176.300 0.002 0.000 1.031 168 R CA -1.041 55.075 56.100 0.026 0.000 0.900 168 R CB 1.173 31.501 30.300 0.047 0.000 1.318 168 R HN 1.189 nan 8.270 nan 0.000 0.447 169 V N 1.699 121.622 119.914 0.015 0.000 2.737 169 V HA 0.364 4.482 4.120 -0.004 0.000 0.298 169 V C -1.259 174.841 176.094 0.011 0.000 1.163 169 V CA -0.868 61.437 62.300 0.008 0.000 0.925 169 V CB 2.085 33.909 31.823 0.002 0.000 1.037 169 V HN 0.760 nan 8.190 nan 0.000 0.433 170 I N 6.338 126.914 120.570 0.010 0.000 2.528 170 I HA 0.163 4.330 4.170 -0.004 0.000 0.276 170 I C 1.324 177.447 176.117 0.010 0.000 1.056 170 I CA 0.602 61.907 61.300 0.009 0.000 1.858 170 I CB -1.133 36.873 38.000 0.011 0.000 1.448 170 I HN 0.773 nan 8.210 nan 0.000 0.776 171 S N 2.995 118.701 115.700 0.010 0.000 2.596 171 S HA 0.342 4.810 4.470 -0.004 0.000 0.262 171 S C 0.328 174.938 174.600 0.017 0.000 1.218 171 S CA -0.542 57.669 58.200 0.018 0.000 0.998 171 S CB 0.515 63.731 63.200 0.027 0.000 1.060 171 S HN 0.427 nan 8.310 nan 0.000 0.552 172 Q N 1.235 121.051 119.800 0.028 0.000 2.368 172 Q HA 0.469 4.807 4.340 -0.004 0.000 0.237 172 Q C -2.506 173.509 176.000 0.025 0.000 0.987 172 Q CA -1.430 54.392 55.803 0.030 0.000 0.896 172 Q CB -0.393 28.371 28.738 0.044 0.000 1.241 172 Q HN 0.452 nan 8.270 nan 0.000 0.485 173 P HA 0.089 nan 4.420 nan 0.000 0.271 173 P C -1.249 176.082 177.300 0.050 0.000 1.216 173 P CA 0.066 63.180 63.100 0.023 0.000 0.771 173 P CB 0.652 32.367 31.700 0.025 0.000 0.864 174 D N 1.540 121.976 120.400 0.061 0.000 2.857 174 D HA 0.397 5.034 4.640 -0.004 0.000 0.227 174 D C -1.481 174.931 176.300 0.188 0.000 1.192 174 D CA -0.428 53.651 54.000 0.132 0.000 0.857 174 D CB 1.198 42.116 40.800 0.196 0.000 1.645 174 D HN 0.196 nan 8.370 nan 0.000 0.482 175 Q N 1.253 121.162 119.800 0.181 0.000 2.482 175 Q HA 0.630 4.967 4.340 -0.004 0.000 0.286 175 Q C -1.621 174.441 176.000 0.103 0.000 1.007 175 Q CA -0.745 55.172 55.803 0.190 0.000 0.801 175 Q CB 1.489 30.335 28.738 0.180 0.000 1.455 175 Q HN 0.354 nan 8.270 nan 0.000 0.398 176 T N 1.749 116.348 114.554 0.076 0.000 3.109 176 T HA 0.463 4.811 4.350 -0.004 0.000 0.311 176 T C -1.206 173.447 174.700 -0.078 0.000 1.011 176 T CA -0.539 61.550 62.100 -0.017 0.000 1.026 176 T CB 1.151 70.014 68.868 -0.008 0.000 1.047 176 T HN 0.560 nan 8.240 nan 0.000 0.448 177 L N 2.453 123.560 121.223 -0.194 0.000 2.325 177 L HA 0.830 5.168 4.340 -0.004 0.000 0.278 177 L C -0.411 176.394 176.870 -0.109 0.000 1.023 177 L CA -0.227 54.462 54.840 -0.253 0.000 0.811 177 L CB 1.452 43.269 42.059 -0.404 0.000 1.249 177 L HN 0.756 nan 8.230 nan 0.000 0.431 178 E N 4.472 124.628 120.200 -0.074 0.000 2.304 178 E HA 0.518 4.866 4.350 -0.004 0.000 0.277 178 E C -1.799 174.798 176.600 -0.006 0.000 0.898 178 E CA -0.512 55.888 56.400 -0.001 0.000 0.764 178 E CB 1.644 31.366 29.700 0.036 0.000 1.216 178 E HN 0.661 nan 8.360 nan 0.000 0.419 179 I N 5.216 125.825 120.570 0.065 0.000 2.466 179 I HA 0.340 4.508 4.170 -0.004 0.000 0.289 179 I C -0.801 175.311 176.117 -0.008 0.000 1.026 179 I CA -0.807 60.501 61.300 0.012 0.000 1.078 179 I CB 1.441 39.403 38.000 -0.062 0.000 1.249 179 I HN 0.350 nan 8.210 nan 0.000 0.429 180 L N 6.808 128.036 121.223 0.008 0.000 2.316 180 L HA 0.594 4.932 4.340 -0.004 0.000 0.280 180 L C -0.516 176.323 176.870 -0.052 0.000 1.006 180 L CA -0.393 54.424 54.840 -0.039 0.000 0.836 180 L CB 1.311 43.466 42.059 0.160 0.000 1.221 180 L HN 0.529 nan 8.230 nan 0.000 0.418 181 M N 2.239 121.684 119.600 -0.257 0.000 2.404 181 M HA 0.543 5.020 4.480 -0.004 0.000 0.338 181 M C -0.106 176.121 176.300 -0.123 0.000 1.150 181 M CA -0.115 55.102 55.300 -0.137 0.000 1.016 181 M CB 2.207 34.668 32.600 -0.232 0.000 1.672 181 M HN 0.543 nan 8.290 nan 0.000 0.448 182 S N 0.336 116.078 115.700 0.070 0.000 2.697 182 S HA 0.420 4.887 4.470 -0.004 0.000 0.289 182 S C -0.994 173.691 174.600 0.142 0.000 1.149 182 S CA -0.504 57.780 58.200 0.140 0.000 0.850 182 S CB 1.146 64.480 63.200 0.222 0.000 1.151 182 S HN 0.823 nan 8.310 nan 0.000 0.491 183 E N 0.552 120.839 120.200 0.145 0.000 2.228 183 E HA -0.207 4.141 4.350 -0.004 0.000 0.213 183 E C -0.906 175.767 176.600 0.121 0.000 1.282 183 E CA 0.205 56.681 56.400 0.127 0.000 0.707 183 E CB -1.509 28.270 29.700 0.131 0.000 1.150 183 E HN 0.363 nan 8.360 nan 0.000 0.362 184 L N 0.613 121.901 121.223 0.108 0.000 2.453 184 L HA 0.149 4.487 4.340 -0.004 0.000 0.261 184 L C 1.049 177.987 176.870 0.113 0.000 1.179 184 L CA -0.073 54.835 54.840 0.114 0.000 0.813 184 L CB 0.324 42.446 42.059 0.105 0.000 1.110 184 L HN 0.082 nan 8.230 nan 0.000 0.466 185 D N 2.015 122.487 120.400 0.119 0.000 2.450 185 D HA 0.004 4.642 4.640 -0.004 0.000 0.247 185 D C -1.767 174.599 176.300 0.110 0.000 1.162 185 D CA -1.252 52.807 54.000 0.099 0.000 0.879 185 D CB 1.454 42.309 40.800 0.091 0.000 1.163 185 D HN 0.232 nan 8.370 nan 0.000 0.472 186 P HA -0.077 nan 4.420 nan 0.000 0.220 186 P C 0.817 178.174 177.300 0.094 0.000 1.148 186 P CA 1.299 64.455 63.100 0.095 0.000 0.803 186 P CB 0.226 31.962 31.700 0.059 0.000 0.782 187 A N -0.523 122.338 122.820 0.069 0.000 1.858 187 A HA -0.153 4.165 4.320 -0.004 0.000 0.216 187 A C 2.262 179.883 177.584 0.061 0.000 1.190 187 A CA 1.881 53.945 52.037 0.045 0.000 0.617 187 A CB -1.641 17.374 19.000 0.024 0.000 0.827 187 A HN 0.029 nan 8.150 nan 0.000 0.443 188 V N -0.117 119.856 119.914 0.098 0.000 2.515 188 V HA -0.220 3.897 4.120 -0.004 0.000 0.250 188 V C 2.530 178.797 176.094 0.288 0.000 1.058 188 V CA 1.710 64.100 62.300 0.150 0.000 1.064 188 V CB -0.661 31.272 31.823 0.183 0.000 0.675 188 V HN 0.475 nan 8.190 nan 0.000 0.461 189 M N -0.557 119.217 119.600 0.290 0.000 2.394 189 M HA -0.056 4.421 4.480 -0.004 0.000 0.264 189 M C 1.778 178.321 176.300 0.405 0.000 1.073 189 M CA 1.088 56.623 55.300 0.391 0.000 1.111 189 M CB -1.101 31.665 32.600 0.276 0.000 1.401 189 M HN 0.331 nan 8.290 nan 0.000 0.448 190 D N 0.509 121.067 120.400 0.263 0.000 2.178 190 D HA -0.146 4.492 4.640 -0.004 0.000 0.201 190 D C 1.913 178.310 176.300 0.161 0.000 0.980 190 D CA 0.960 55.106 54.000 0.243 0.000 0.842 190 D CB -0.113 40.724 40.800 0.063 0.000 0.948 190 D HN 0.492 nan 8.370 nan 0.000 0.472 191 Q N -0.713 119.027 119.800 -0.100 0.000 2.364 191 Q HA -0.101 4.237 4.340 -0.004 0.000 0.209 191 Q C 0.666 176.318 176.000 -0.579 0.000 0.977 191 Q CA 0.675 56.210 55.803 -0.447 0.000 0.885 191 Q CB -0.083 28.151 28.738 -0.840 0.000 0.941 191 Q HN 0.362 nan 8.270 nan 0.000 0.464 192 F N -0.786 119.214 119.950 0.084 0.000 2.819 192 F HA 0.235 4.756 4.527 -0.009 0.000 0.294 192 F C -0.399 175.391 175.800 -0.017 0.000 1.166 192 F CA -0.538 57.473 58.000 0.019 0.000 1.374 192 F CB 0.223 39.210 39.000 -0.021 0.000 0.956 192 F HN -0.094 nan 8.300 nan 0.000 0.509 193 Y N 0.392 120.775 120.300 0.138 0.000 2.377 193 Y HA 0.367 4.922 4.550 0.008 0.000 0.339 193 Y C 0.352 176.307 175.900 0.092 0.000 1.011 193 Y CA -1.336 56.839 58.100 0.126 0.000 1.093 193 Y CB 1.475 39.983 38.460 0.081 0.000 1.201 193 Y HN -0.026 nan 8.280 nan 0.000 0.455 194 M N 5.218 124.966 119.600 0.246 0.000 2.522 194 M HA 0.125 4.603 4.480 -0.004 0.000 0.333 194 M C -1.061 175.320 176.300 0.135 0.000 1.632 194 M CA 0.690 56.087 55.300 0.161 0.000 1.293 194 M CB -0.413 32.270 32.600 0.138 0.000 1.857 194 M HN 0.591 nan 8.290 nan 0.000 0.456 195 K N 2.643 123.101 120.400 0.097 0.000 2.281 195 K HA 0.239 4.557 4.320 -0.004 0.000 0.242 195 K C -0.883 175.741 176.600 0.040 0.000 0.971 195 K CA -0.942 55.382 56.287 0.062 0.000 0.834 195 K CB 1.246 33.772 32.500 0.044 0.000 1.181 195 K HN 0.526 nan 8.250 nan 0.000 0.435 196 D N 0.607 121.024 120.400 0.029 0.000 2.662 196 D HA -0.024 4.613 4.640 -0.004 0.000 0.233 196 D C 1.046 177.354 176.300 0.015 0.000 1.129 196 D CA 2.399 56.411 54.000 0.020 0.000 0.851 196 D CB 0.123 40.932 40.800 0.014 0.000 1.152 196 D HN 0.673 nan 8.370 nan 0.000 0.507 197 G N 2.018 110.827 108.800 0.015 0.000 2.363 197 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.238 197 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.238 197 G C 0.559 175.466 174.900 0.012 0.000 1.062 197 G CA 0.330 45.437 45.100 0.011 0.000 0.629 197 G HN 1.380 nan 8.290 nan 0.000 0.514 198 V N 1.113 121.035 119.914 0.014 0.000 2.843 198 V HA 0.699 4.816 4.120 -0.004 0.000 0.305 198 V C 0.466 176.576 176.094 0.027 0.000 1.065 198 V CA 0.834 63.143 62.300 0.014 0.000 1.116 198 V CB 1.009 32.837 31.823 0.008 0.000 0.968 198 V HN 1.396 nan 8.190 nan 0.000 0.487 199 T N 1.093 115.665 114.554 0.030 0.000 2.887 199 T HA 0.780 5.127 4.350 -0.004 0.000 0.292 199 T C 0.989 175.733 174.700 0.074 0.000 1.087 199 T CA -0.300 61.824 62.100 0.040 0.000 1.009 199 T CB 1.588 70.471 68.868 0.026 0.000 1.203 199 T HN 1.283 nan 8.240 nan 0.000 0.518 200 A N 0.721 123.595 122.820 0.091 0.000 1.940 200 A HA -0.077 4.240 4.320 -0.004 0.000 0.219 200 A C 2.133 179.821 177.584 0.174 0.000 1.176 200 A CA 1.618 53.762 52.037 0.179 0.000 0.631 200 A CB -0.926 18.129 19.000 0.092 0.000 0.814 200 A HN 0.892 nan 8.150 nan 0.000 0.446 201 K N -0.337 120.118 120.400 0.092 0.000 2.097 201 K HA -0.126 4.192 4.320 -0.004 0.000 0.206 201 K C 1.416 178.057 176.600 0.068 0.000 1.049 201 K CA 1.372 57.704 56.287 0.076 0.000 0.933 201 K CB -0.230 32.296 32.500 0.043 0.000 0.717 201 K HN 0.413 nan 8.250 nan 0.000 0.442 202 D N 0.682 121.111 120.400 0.049 0.000 2.084 202 D HA -0.118 4.519 4.640 -0.004 0.000 0.196 202 D C 2.091 178.392 176.300 0.002 0.000 0.985 202 D CA 0.990 55.002 54.000 0.020 0.000 0.826 202 D CB -0.428 40.376 40.800 0.006 0.000 0.978 202 D HN -0.089 nan 8.370 nan 0.000 0.456 203 V N 1.313 121.228 119.914 0.000 0.000 2.287 203 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 203 V C 2.507 178.574 176.094 -0.044 0.000 1.053 203 V CA 2.083 64.331 62.300 -0.087 0.000 1.027 203 V CB -1.000 30.748 31.823 -0.125 0.000 0.646 203 V HN 0.233 nan 8.190 nan 0.000 0.447 204 T N -0.492 114.114 114.554 0.088 0.000 2.737 204 T HA -0.282 4.065 4.350 -0.004 0.000 0.269 204 T C 2.020 176.774 174.700 0.090 0.000 1.040 204 T CA 2.021 64.212 62.100 0.152 0.000 1.142 204 T CB -0.246 68.759 68.868 0.229 0.000 0.861 204 T HN 0.437 nan 8.240 nan 0.000 0.456 205 R N 0.806 121.338 120.500 0.054 0.000 2.066 205 R HA 0.011 4.348 4.340 -0.004 0.000 0.224 205 R C 2.226 178.522 176.300 -0.007 0.000 1.122 205 R CA 1.133 57.252 56.100 0.033 0.000 0.974 205 R CB 0.005 30.322 30.300 0.028 0.000 0.871 205 R HN 0.442 nan 8.270 nan 0.000 0.435 206 E N 0.174 120.353 120.200 -0.035 0.000 2.274 206 E HA -0.105 4.242 4.350 -0.004 0.000 0.194 206 E C 1.752 178.294 176.600 -0.098 0.000 0.996 206 E CA 1.327 57.687 56.400 -0.066 0.000 0.840 206 E CB 0.160 29.812 29.700 -0.080 0.000 0.772 206 E HN 0.406 nan 8.360 nan 0.000 0.491 207 S N -0.888 114.745 115.700 -0.113 0.000 2.470 207 S HA 0.113 4.580 4.470 -0.004 0.000 0.225 207 S C 1.706 176.229 174.600 -0.128 0.000 1.006 207 S CA 0.518 58.635 58.200 -0.139 0.000 0.934 207 S CB 0.492 63.617 63.200 -0.125 0.000 0.778 207 S HN 0.349 nan 8.310 nan 0.000 0.517 208 G N 1.001 109.755 108.800 -0.077 0.000 2.179 208 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.220 208 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.220 208 G C 0.605 175.483 174.900 -0.037 0.000 0.990 208 G CA 0.200 45.253 45.100 -0.078 0.000 0.646 208 G HN 0.517 nan 8.290 nan 0.000 0.517 209 I N 0.290 120.876 120.570 0.027 0.000 2.315 209 I HA -0.092 4.076 4.170 -0.004 0.000 0.248 209 I C 2.719 179.042 176.117 0.343 0.000 1.117 209 I CA 1.662 63.078 61.300 0.194 0.000 1.404 209 I CB -0.249 37.919 38.000 0.281 0.000 1.071 209 I HN 0.305 nan 8.210 nan 0.000 0.419 210 R N 1.088 121.737 120.500 0.247 0.000 2.105 210 R HA -0.185 4.153 4.340 -0.004 0.000 0.239 210 R C 1.196 177.649 176.300 0.256 0.000 1.135 210 R CA 1.750 58.019 56.100 0.281 0.000 0.967 210 R CB -0.092 30.307 30.300 0.165 0.000 0.861 210 R HN 0.368 nan 8.270 nan 0.000 0.442 211 D N 0.249 120.727 120.400 0.129 0.000 2.339 211 D HA -0.014 4.624 4.640 -0.004 0.000 0.217 211 D C 1.630 177.910 176.300 -0.032 0.000 1.050 211 D CA 0.110 54.137 54.000 0.045 0.000 0.856 211 D CB 0.338 41.143 40.800 0.007 0.000 0.922 211 D HN 0.313 nan 8.370 nan 0.000 0.518 212 L N 0.177 121.374 121.223 -0.044 0.000 2.017 212 L HA -0.047 4.291 4.340 -0.004 0.000 0.208 212 L C 1.108 177.775 176.870 -0.337 0.000 1.073 212 L CA 1.136 55.858 54.840 -0.195 0.000 0.745 212 L CB 0.066 42.015 42.059 -0.184 0.000 0.894 212 L HN -0.047 nan 8.230 nan 0.000 0.432 213 I N -0.219 120.047 120.570 -0.507 0.000 2.563 213 I HA 0.255 4.422 4.170 -0.004 0.000 0.276 213 I C -2.347 173.669 176.117 -0.169 0.000 1.074 213 I CA -1.836 59.154 61.300 -0.516 0.000 1.124 213 I CB 1.401 38.735 38.000 -1.111 0.000 1.225 213 I HN -0.192 nan 8.210 nan 0.000 0.482 214 P HA 0.073 nan 4.420 nan 0.000 0.268 214 P C 0.811 178.139 177.300 0.048 0.000 1.208 214 P CA 0.563 63.670 63.100 0.012 0.000 0.777 214 P CB 0.594 32.285 31.700 -0.016 0.000 0.875 215 G N 0.737 109.584 108.800 0.079 0.000 2.246 215 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.273 215 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.273 215 G C 0.040 175.017 174.900 0.128 0.000 1.055 215 G CA -0.064 45.087 45.100 0.084 0.000 0.851 215 G HN 0.529 nan 8.290 nan 0.000 0.500 216 S N -1.384 114.436 115.700 0.199 0.000 2.537 216 S HA 0.681 5.149 4.470 -0.004 0.000 0.301 216 S C 0.431 175.151 174.600 0.199 0.000 1.092 216 S CA -0.683 57.679 58.200 0.269 0.000 1.048 216 S CB 2.469 65.998 63.200 0.547 0.000 1.053 216 S HN 0.638 nan 8.310 nan 0.000 0.501 217 V N 3.322 123.330 119.914 0.157 0.000 2.530 217 V HA 0.374 4.491 4.120 -0.004 0.000 0.282 217 V C -0.160 175.965 176.094 0.052 0.000 1.048 217 V CA -0.051 62.304 62.300 0.091 0.000 0.997 217 V CB 0.233 32.102 31.823 0.077 0.000 0.987 217 V HN 0.683 nan 8.190 nan 0.000 0.477 218 I N 3.724 124.303 120.570 0.015 0.000 2.545 218 I HA 0.433 4.601 4.170 -0.004 0.000 0.292 218 I C -0.979 175.101 176.117 -0.063 0.000 1.040 218 I CA -0.436 60.830 61.300 -0.058 0.000 1.068 218 I CB 2.246 40.225 38.000 -0.034 0.000 1.251 218 I HN 0.537 nan 8.210 nan 0.000 0.424 219 D N 5.766 126.098 120.400 -0.112 0.000 2.420 219 D HA 0.598 5.236 4.640 -0.004 0.000 0.255 219 D C -0.921 175.282 176.300 -0.162 0.000 1.185 219 D CA -0.128 53.806 54.000 -0.111 0.000 0.904 219 D CB 1.424 42.158 40.800 -0.110 0.000 1.102 219 D HN 0.600 nan 8.370 nan 0.000 0.534 220 A N 2.602 125.335 122.820 -0.145 0.000 2.337 220 A HA 0.812 5.130 4.320 -0.004 0.000 0.331 220 A C -0.210 177.238 177.584 -0.226 0.000 1.137 220 A CA -0.620 51.277 52.037 -0.233 0.000 0.807 220 A CB 1.876 20.823 19.000 -0.088 0.000 1.250 220 A HN 0.394 nan 8.150 nan 0.000 0.468 221 T N 1.156 115.497 114.554 -0.355 0.000 2.932 221 T HA 0.625 4.973 4.350 -0.004 0.000 0.318 221 T C -0.742 173.738 174.700 -0.367 0.000 1.265 221 T CA -0.465 61.445 62.100 -0.317 0.000 1.036 221 T CB 0.741 69.402 68.868 -0.345 0.000 1.209 221 T HN 0.631 nan 8.240 nan 0.000 0.484 222 M N 2.444 121.847 119.600 -0.329 0.000 2.821 222 M HA 0.708 5.185 4.480 -0.004 0.000 0.304 222 M C -1.330 174.632 176.300 -0.564 0.000 1.233 222 M CA -0.773 54.414 55.300 -0.188 0.000 0.851 222 M CB 1.869 34.522 32.600 0.090 0.000 1.723 222 M HN 0.563 nan 8.290 nan 0.000 0.493 223 F N -0.411 119.600 119.950 0.101 0.000 2.620 223 F HA 0.449 4.973 4.527 -0.006 0.000 0.320 223 F C -0.074 175.773 175.800 0.080 0.000 1.069 223 F CA -0.908 57.136 58.000 0.073 0.000 0.953 223 F CB 1.394 40.431 39.000 0.062 0.000 1.322 223 F HN 0.436 nan 8.300 nan 0.000 0.479 224 N N 2.182 121.042 118.700 0.267 0.000 2.372 224 N HA 0.350 5.088 4.740 -0.004 0.000 0.291 224 N C -1.814 173.804 175.510 0.181 0.000 1.024 224 N CA -1.483 51.680 53.050 0.188 0.000 0.873 224 N CB 2.182 40.750 38.487 0.136 0.000 1.206 224 N HN 0.442 nan 8.380 nan 0.000 0.486 225 P HA 0.119 nan 4.420 nan 0.000 0.231 225 P C 0.206 177.636 177.300 0.216 0.000 1.168 225 P CA 0.227 63.449 63.100 0.204 0.000 0.779 225 P CB 0.084 31.918 31.700 0.225 0.000 0.844 226 C N -3.064 116.312 119.300 0.126 0.000 3.288 226 C HA 0.917 5.375 4.460 -0.004 0.000 0.318 226 C C -0.258 174.792 174.990 0.101 0.000 1.356 226 C CA -0.124 58.872 59.018 -0.037 0.000 1.359 226 C CB 1.466 28.819 27.740 -0.644 0.000 1.688 226 C HN 0.549 nan 8.230 nan 0.000 0.467 227 G N -0.147 108.743 108.800 0.151 0.000 2.348 227 G HA2 0.487 4.444 3.960 -0.004 0.000 0.606 227 G HA3 0.487 4.444 3.960 -0.004 0.000 0.606 227 G C -1.788 173.437 174.900 0.540 0.000 1.466 227 G CA -0.045 45.231 45.100 0.294 0.000 0.950 227 G HN 2.417 nan 8.290 nan 0.000 0.657 228 Y N 0.257 120.752 120.300 0.325 0.000 2.474 228 Y HA 0.671 5.218 4.550 -0.004 0.000 0.326 228 Y C -0.832 175.208 175.900 0.233 0.000 1.160 228 Y CA -0.465 57.802 58.100 0.278 0.000 1.056 228 Y CB 1.865 40.448 38.460 0.205 0.000 1.330 228 Y HN 0.968 nan 8.280 nan 0.000 0.447 229 S N 6.144 121.660 115.700 -0.307 0.000 2.547 229 S HA 0.806 5.274 4.470 -0.004 0.000 0.281 229 S C -1.228 172.992 174.600 -0.635 0.000 1.118 229 S CA -0.688 57.358 58.200 -0.256 0.000 0.947 229 S CB 1.529 64.875 63.200 0.243 0.000 1.053 229 S HN 0.740 nan 8.310 nan 0.000 0.482 230 M N 1.716 120.980 119.600 -0.559 0.000 2.531 230 M HA 0.622 5.100 4.480 -0.004 0.000 0.286 230 M C -1.573 174.522 176.300 -0.341 0.000 1.232 230 M CA -0.330 54.710 55.300 -0.434 0.000 0.877 230 M CB 1.162 33.561 32.600 -0.336 0.000 1.726 230 M HN 0.396 nan 8.290 nan 0.000 0.463 231 N N 0.181 118.709 118.700 -0.286 0.000 2.296 231 N HA 0.814 5.552 4.740 -0.004 0.000 0.294 231 N C -1.390 173.925 175.510 -0.326 0.000 1.033 231 N CA -0.909 52.030 53.050 -0.184 0.000 0.839 231 N CB 2.262 40.669 38.487 -0.134 0.000 1.395 231 N HN 1.032 nan 8.380 nan 0.000 0.479 232 G N 1.596 110.103 108.800 -0.489 0.000 2.542 232 G HA2 0.744 4.702 3.960 -0.004 0.000 0.311 232 G HA3 0.744 4.702 3.960 -0.004 0.000 0.311 232 G C -0.984 173.917 174.900 0.002 0.000 1.298 232 G CA -0.347 44.379 45.100 -0.623 0.000 0.973 232 G HN 0.331 nan 8.290 nan 0.000 0.487 233 M N 1.208 120.931 119.600 0.205 0.000 2.484 233 M HA 0.447 4.925 4.480 -0.004 0.000 0.289 233 M C -0.806 175.651 176.300 0.261 0.000 1.206 233 M CA -0.938 54.530 55.300 0.281 0.000 0.892 233 M CB 3.177 35.910 32.600 0.222 0.000 1.712 233 M HN 0.227 nan 8.290 nan 0.000 0.462 234 K N 0.292 120.826 120.400 0.222 0.000 2.221 234 K HA 0.423 4.741 4.320 -0.004 0.000 0.243 234 K C 0.741 177.414 176.600 0.122 0.000 0.968 234 K CA -0.265 56.117 56.287 0.157 0.000 0.846 234 K CB 1.948 34.520 32.500 0.120 0.000 1.141 234 K HN 0.854 nan 8.250 nan 0.000 0.434 235 S N -0.229 115.527 115.700 0.094 0.000 2.469 235 S HA -0.159 4.309 4.470 -0.004 0.000 0.238 235 S C 0.940 175.585 174.600 0.074 0.000 0.998 235 S CA 1.606 59.853 58.200 0.079 0.000 0.957 235 S CB -0.307 62.931 63.200 0.063 0.000 0.764 235 S HN 0.680 nan 8.310 nan 0.000 0.514 236 D N 0.084 120.526 120.400 0.070 0.000 2.328 236 D HA 0.289 4.927 4.640 -0.004 0.000 0.226 236 D C 1.361 177.705 176.300 0.073 0.000 1.066 236 D CA 0.542 54.578 54.000 0.061 0.000 0.861 236 D CB -0.496 40.330 40.800 0.044 0.000 0.912 236 D HN 0.574 nan 8.370 nan 0.000 0.521 237 G N -0.790 108.067 108.800 0.095 0.000 2.195 237 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.224 237 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.224 237 G C 0.400 175.380 174.900 0.133 0.000 0.990 237 G CA 0.094 45.262 45.100 0.114 0.000 0.639 237 G HN 0.430 nan 8.290 nan 0.000 0.514 238 T N 1.417 116.035 114.554 0.106 0.000 2.901 238 T HA 0.522 4.870 4.350 -0.004 0.000 0.301 238 T C -0.094 174.703 174.700 0.161 0.000 1.012 238 T CA 0.964 63.105 62.100 0.069 0.000 1.135 238 T CB 0.642 69.528 68.868 0.030 0.000 0.936 238 T HN 0.878 nan 8.240 nan 0.000 0.539 239 Y N 0.980 121.305 120.300 0.043 0.000 2.605 239 Y HA 0.841 5.388 4.550 -0.005 0.000 0.343 239 Y C -1.637 174.337 175.900 0.122 0.000 1.036 239 Y CA -1.934 56.176 58.100 0.016 0.000 1.065 239 Y CB 1.525 39.728 38.460 -0.429 0.000 1.288 239 Y HN 0.755 nan 8.280 nan 0.000 0.481 240 W N 0.955 122.192 121.300 -0.105 0.000 3.571 240 W HA 0.586 5.243 4.660 -0.005 0.000 0.294 240 W C -2.446 174.062 176.519 -0.018 0.000 1.257 240 W CA -1.073 56.117 57.345 -0.259 0.000 1.206 240 W CB 1.117 30.396 29.460 -0.302 0.000 1.325 240 W HN 0.930 nan 8.180 nan 0.000 0.546 241 T N 2.875 117.422 114.554 -0.012 0.000 2.933 241 T HA 0.747 5.095 4.350 -0.004 0.000 0.305 241 T C -1.386 173.227 174.700 -0.144 0.000 1.092 241 T CA -0.353 61.717 62.100 -0.050 0.000 1.008 241 T CB 1.274 70.282 68.868 0.234 0.000 1.102 241 T HN 0.422 nan 8.240 nan 0.000 0.469 242 I N 4.266 124.670 120.570 -0.277 0.000 2.608 242 I HA 0.532 4.699 4.170 -0.004 0.000 0.295 242 I C -0.700 175.089 176.117 -0.547 0.000 1.049 242 I CA -1.002 60.195 61.300 -0.172 0.000 1.063 242 I CB 2.109 40.205 38.000 0.160 0.000 1.248 242 I HN 0.605 nan 8.210 nan 0.000 0.424 243 H N 6.253 125.352 119.070 0.048 0.000 2.877 243 H HA 0.550 5.103 4.556 -0.005 0.000 0.347 243 H C -1.150 174.180 175.328 0.004 0.000 1.042 243 H CA -0.436 55.647 56.048 0.057 0.000 1.276 243 H CB 2.557 32.364 29.762 0.076 0.000 1.681 243 H HN 0.369 nan 8.280 nan 0.000 0.521 244 I N 2.373 123.006 120.570 0.106 0.000 2.436 244 I HA 0.198 4.365 4.170 -0.004 0.000 0.289 244 I C -0.086 176.065 176.117 0.057 0.000 1.010 244 I CA -0.436 60.840 61.300 -0.040 0.000 1.098 244 I CB 2.107 39.900 38.000 -0.346 0.000 1.266 244 I HN 0.397 nan 8.210 nan 0.000 0.434 245 T N 7.145 121.753 114.554 0.092 0.000 2.963 245 T HA 0.256 4.604 4.350 -0.004 0.000 0.343 245 T C -1.781 172.974 174.700 0.093 0.000 1.146 245 T CA -1.087 61.099 62.100 0.143 0.000 1.016 245 T CB 1.191 70.219 68.868 0.267 0.000 1.046 245 T HN 0.467 nan 8.240 nan 0.000 0.496 246 P HA 0.061 nan 4.420 nan 0.000 0.236 246 P C 0.057 177.356 177.300 -0.002 0.000 1.177 246 P CA 0.170 63.270 63.100 0.001 0.000 0.773 246 P CB 0.348 32.005 31.700 -0.073 0.000 0.878 247 E N 2.528 122.667 120.200 -0.102 0.000 2.493 247 E HA -0.019 4.329 4.350 -0.004 0.000 0.255 247 E C -1.151 175.260 176.600 -0.316 0.000 0.999 247 E CA -1.031 55.213 56.400 -0.260 0.000 0.934 247 E CB 0.167 29.419 29.700 -0.746 0.000 0.940 247 E HN 0.260 nan 8.360 nan 0.000 0.473 248 P HA -0.214 nan 4.420 nan 0.000 0.217 248 P C 0.299 177.513 177.300 -0.144 0.000 1.148 248 P CA 1.306 64.352 63.100 -0.089 0.000 0.828 248 P CB 0.385 32.070 31.700 -0.025 0.000 0.783 249 E N -0.423 119.592 120.200 -0.307 0.000 2.150 249 E HA -0.094 4.254 4.350 -0.004 0.000 0.193 249 E C 0.666 177.249 176.600 -0.027 0.000 0.985 249 E CA 1.042 57.333 56.400 -0.181 0.000 0.814 249 E CB -0.485 29.137 29.700 -0.130 0.000 0.752 249 E HN 0.514 nan 8.360 nan 0.000 0.466 250 F N -2.051 117.952 119.950 0.088 0.000 2.556 250 F HA 0.446 4.980 4.527 0.012 0.000 0.384 250 F C -0.139 175.737 175.800 0.127 0.000 1.493 250 F CA -1.106 56.951 58.000 0.094 0.000 1.119 250 F CB -0.223 38.817 39.000 0.065 0.000 1.280 250 F HN -0.317 nan 8.300 nan 0.000 0.525 251 S N 1.932 117.712 115.700 0.132 0.000 2.563 251 S HA 0.233 4.701 4.470 -0.004 0.000 0.294 251 S C -1.033 173.728 174.600 0.270 0.000 1.279 251 S CA 0.488 58.778 58.200 0.150 0.000 1.069 251 S CB 0.164 63.420 63.200 0.093 0.000 0.828 251 S HN 0.549 nan 8.310 nan 0.000 0.497 252 Y N 3.514 123.867 120.300 0.087 0.000 2.436 252 Y HA 0.517 5.063 4.550 -0.007 0.000 0.327 252 Y C -1.543 174.355 175.900 -0.004 0.000 1.138 252 Y CA -0.717 57.423 58.100 0.067 0.000 1.042 252 Y CB 1.086 39.612 38.460 0.110 0.000 1.302 252 Y HN 0.428 nan 8.280 nan 0.000 0.439 253 V N 5.003 124.469 119.914 -0.746 0.000 2.686 253 V HA 0.679 4.797 4.120 -0.004 0.000 0.306 253 V C -0.929 174.714 176.094 -0.750 0.000 1.065 253 V CA -0.492 61.424 62.300 -0.639 0.000 0.894 253 V CB 1.957 33.377 31.823 -0.672 0.000 1.004 253 V HN 0.811 nan 8.190 nan 0.000 0.424 254 S N 3.866 119.329 115.700 -0.396 0.000 2.536 254 S HA 0.877 5.345 4.470 -0.004 0.000 0.298 254 S C -1.242 173.363 174.600 0.009 0.000 1.083 254 S CA -0.602 57.504 58.200 -0.156 0.000 0.995 254 S CB 2.165 65.428 63.200 0.105 0.000 1.058 254 S HN 0.766 nan 8.310 nan 0.000 0.488 255 F N 1.404 121.299 119.950 -0.092 0.000 2.557 255 F HA 0.666 5.190 4.527 -0.005 0.000 0.316 255 F C -0.646 175.175 175.800 0.035 0.000 1.141 255 F CA -0.411 57.581 58.000 -0.013 0.000 0.922 255 F CB 1.681 40.657 39.000 -0.039 0.000 1.194 255 F HN 0.913 nan 8.300 nan 0.000 0.443 256 E N 4.064 123.944 120.200 -0.532 0.000 2.293 256 E HA 0.604 4.951 4.350 -0.004 0.000 0.270 256 E C -1.709 174.536 176.600 -0.593 0.000 0.879 256 E CA -0.565 55.624 56.400 -0.351 0.000 0.756 256 E CB 2.321 32.000 29.700 -0.035 0.000 1.208 256 E HN 0.721 nan 8.360 nan 0.000 0.428 257 T N 1.573 115.827 114.554 -0.500 0.000 2.886 257 T HA 0.223 4.571 4.350 -0.004 0.000 0.330 257 T C -1.142 173.219 174.700 -0.565 0.000 1.488 257 T CA -0.672 61.056 62.100 -0.620 0.000 1.054 257 T CB 0.812 69.456 68.868 -0.373 0.000 1.348 257 T HN 0.602 nan 8.240 nan 0.000 0.489 258 N N 3.275 121.549 118.700 -0.711 0.000 2.282 258 N HA 0.154 4.891 4.740 -0.004 0.000 0.240 258 N C -0.027 175.396 175.510 -0.145 0.000 1.182 258 N CA -0.450 52.389 53.050 -0.352 0.000 0.874 258 N CB -0.163 38.147 38.487 -0.296 0.000 1.126 258 N HN 0.441 nan 8.380 nan 0.000 0.516 259 L N 1.352 122.504 121.223 -0.117 0.000 2.513 259 L HA 0.164 4.502 4.340 -0.004 0.000 0.272 259 L C 0.362 177.276 176.870 0.075 0.000 1.187 259 L CA 0.199 55.020 54.840 -0.033 0.000 0.895 259 L CB 0.570 42.603 42.059 -0.042 0.000 1.147 259 L HN 0.152 nan 8.230 nan 0.000 0.483 260 S N 3.828 119.539 115.700 0.018 0.000 2.545 260 S HA 0.526 4.994 4.470 -0.004 0.000 0.275 260 S C -0.436 174.088 174.600 -0.126 0.000 1.299 260 S CA -0.328 57.882 58.200 0.017 0.000 1.048 260 S CB 0.523 63.725 63.200 0.003 0.000 0.938 260 S HN 0.759 nan 8.310 nan 0.000 0.496 261 Q N 1.772 121.402 119.800 -0.284 0.000 2.386 261 Q HA 0.367 4.705 4.340 -0.004 0.000 0.274 261 Q C 0.507 176.235 176.000 -0.453 0.000 1.011 261 Q CA -0.534 54.956 55.803 -0.522 0.000 0.867 261 Q CB 1.502 29.634 28.738 -1.010 0.000 1.409 261 Q HN 0.671 nan 8.270 nan 0.000 0.395 262 T N -0.450 113.932 114.554 -0.286 0.000 2.821 262 T HA 0.032 4.379 4.350 -0.004 0.000 0.267 262 T C 0.593 175.186 174.700 -0.177 0.000 1.046 262 T CA 0.959 62.956 62.100 -0.172 0.000 1.139 262 T CB -0.004 68.794 68.868 -0.117 0.000 0.871 262 T HN 0.316 nan 8.240 nan 0.000 0.454 263 S N -0.684 114.857 115.700 -0.266 0.000 2.548 263 S HA 0.487 4.955 4.470 -0.004 0.000 0.276 263 S C -0.958 173.462 174.600 -0.300 0.000 1.129 263 S CA -0.820 57.272 58.200 -0.179 0.000 0.931 263 S CB 0.908 64.048 63.200 -0.101 0.000 1.068 263 S HN 0.257 nan 8.310 nan 0.000 0.480 264 Y N 2.045 122.305 120.300 -0.066 0.000 2.468 264 Y HA 0.155 4.702 4.550 -0.004 0.000 0.268 264 Y C 1.495 177.338 175.900 -0.094 0.000 1.177 264 Y CA -0.247 57.806 58.100 -0.078 0.000 1.265 264 Y CB 0.154 38.569 38.460 -0.074 0.000 1.103 264 Y HN 0.590 nan 8.280 nan 0.000 0.522 265 D N 0.544 120.948 120.400 0.007 0.000 2.116 265 D HA -0.219 4.418 4.640 -0.004 0.000 0.193 265 D C 1.499 177.760 176.300 -0.066 0.000 0.998 265 D CA 1.730 55.711 54.000 -0.032 0.000 0.836 265 D CB -0.114 40.664 40.800 -0.037 0.000 0.951 265 D HN 0.377 nan 8.370 nan 0.000 0.449 266 D N -0.009 120.343 120.400 -0.080 0.000 2.097 266 D HA -0.102 4.536 4.640 -0.004 0.000 0.197 266 D C 2.235 178.465 176.300 -0.117 0.000 0.984 266 D CA 0.346 54.288 54.000 -0.098 0.000 0.826 266 D CB -0.268 40.470 40.800 -0.104 0.000 0.973 266 D HN 0.113 nan 8.370 nan 0.000 0.460 267 L N 1.231 122.392 121.223 -0.104 0.000 2.056 267 L HA -0.069 4.269 4.340 -0.004 0.000 0.207 267 L C 2.194 178.953 176.870 -0.185 0.000 1.078 267 L CA 1.205 55.968 54.840 -0.129 0.000 0.749 267 L CB -0.460 41.573 42.059 -0.042 0.000 0.901 267 L HN -0.019 nan 8.230 nan 0.000 0.433 268 I N -0.917 119.571 120.570 -0.138 0.000 2.315 268 I HA -0.270 3.898 4.170 -0.004 0.000 0.248 268 I C 2.688 178.636 176.117 -0.283 0.000 1.117 268 I CA 1.152 62.320 61.300 -0.220 0.000 1.404 268 I CB -0.401 37.502 38.000 -0.161 0.000 1.071 268 I HN 0.313 nan 8.210 nan 0.000 0.419 269 R N 1.200 121.576 120.500 -0.208 0.000 2.075 269 R HA -0.164 4.174 4.340 -0.004 0.000 0.232 269 R C 2.331 178.513 176.300 -0.196 0.000 1.126 269 R CA 1.257 57.244 56.100 -0.189 0.000 0.963 269 R CB 0.054 30.279 30.300 -0.125 0.000 0.858 269 R HN 0.109 nan 8.270 nan 0.000 0.435 270 K N 0.220 120.501 120.400 -0.197 0.000 2.057 270 K HA -0.076 4.242 4.320 -0.004 0.000 0.207 270 K C 2.036 178.483 176.600 -0.255 0.000 1.049 270 K CA 1.051 57.215 56.287 -0.205 0.000 0.931 270 K CB -0.448 31.934 32.500 -0.196 0.000 0.714 270 K HN 0.107 nan 8.250 nan 0.000 0.440 271 V N 1.004 120.722 119.914 -0.328 0.000 2.490 271 V HA -0.168 3.949 4.120 -0.004 0.000 0.250 271 V C 2.412 178.384 176.094 -0.202 0.000 1.061 271 V CA 1.159 63.257 62.300 -0.338 0.000 1.064 271 V CB -0.238 31.237 31.823 -0.581 0.000 0.670 271 V HN -0.026 nan 8.190 nan 0.000 0.461 272 V N -0.309 119.419 119.914 -0.310 0.000 2.407 272 V HA -0.179 3.939 4.120 -0.004 0.000 0.245 272 V C 2.340 178.353 176.094 -0.135 0.000 1.041 272 V CA 1.718 63.829 62.300 -0.315 0.000 1.040 272 V CB -0.467 31.060 31.823 -0.493 0.000 0.671 272 V HN 0.593 nan 8.190 nan 0.000 0.455 273 E N -0.236 119.883 120.200 -0.135 0.000 2.204 273 E HA -0.158 4.190 4.350 -0.004 0.000 0.195 273 E C 2.171 178.694 176.600 -0.127 0.000 0.990 273 E CA 1.226 57.570 56.400 -0.093 0.000 0.821 273 E CB -0.064 29.579 29.700 -0.096 0.000 0.750 273 E HN 0.450 nan 8.360 nan 0.000 0.477 274 V N 0.045 119.824 119.914 -0.224 0.000 2.346 274 V HA -0.163 3.954 4.120 -0.004 0.000 0.244 274 V C 1.635 177.494 176.094 -0.392 0.000 1.037 274 V CA 1.516 63.588 62.300 -0.379 0.000 1.029 274 V CB -0.302 31.135 31.823 -0.643 0.000 0.663 274 V HN 0.217 nan 8.190 nan 0.000 0.454 275 F N -0.230 119.679 119.950 -0.068 0.000 2.664 275 F HA 0.215 4.738 4.527 -0.007 0.000 0.296 275 F C 1.124 176.916 175.800 -0.012 0.000 1.125 275 F CA -0.057 57.919 58.000 -0.039 0.000 1.444 275 F CB -0.159 38.780 39.000 -0.102 0.000 1.114 275 F HN -0.008 nan 8.300 nan 0.000 0.576 276 K N 0.932 121.410 120.400 0.130 0.000 4.007 276 K HA -0.181 4.137 4.320 -0.004 0.000 0.279 276 K C -2.782 173.924 176.600 0.176 0.000 0.919 276 K CA -0.127 56.242 56.287 0.138 0.000 0.800 276 K CB -1.626 30.931 32.500 0.095 0.000 1.572 276 K HN 0.187 nan 8.250 nan 0.000 0.443 277 P HA 0.070 nan 4.420 nan 0.000 0.286 277 P C 0.836 178.348 177.300 0.353 0.000 1.261 277 P CA -0.112 63.110 63.100 0.203 0.000 0.821 277 P CB 1.608 33.359 31.700 0.084 0.000 1.013 278 G N 3.193 112.154 108.800 0.268 0.000 2.434 278 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.214 278 G HA3 -0.104 3.854 3.960 -0.004 0.000 0.214 278 G C 0.409 175.540 174.900 0.385 0.000 1.202 278 G CA 0.713 45.973 45.100 0.266 0.000 0.788 278 G HN 0.703 nan 8.290 nan 0.000 0.539 279 K N -1.320 119.278 120.400 0.331 0.000 2.480 279 K HA 0.678 4.996 4.320 -0.004 0.000 0.258 279 K C -1.291 175.506 176.600 0.328 0.000 0.990 279 K CA -1.121 55.347 56.287 0.302 0.000 0.857 279 K CB 2.425 35.032 32.500 0.179 0.000 1.384 279 K HN 0.421 nan 8.250 nan 0.000 0.446 280 F N -1.872 118.090 119.950 0.021 0.000 2.770 280 F HA 0.605 5.129 4.527 -0.005 0.000 0.313 280 F C -1.782 173.980 175.800 -0.064 0.000 1.154 280 F CA -1.136 56.832 58.000 -0.053 0.000 0.923 280 F CB 0.914 39.819 39.000 -0.159 0.000 1.301 280 F HN 0.431 nan 8.300 nan 0.000 0.449 281 V N -0.498 119.444 119.914 0.047 0.000 3.040 281 V HA 0.993 5.111 4.120 -0.004 0.000 0.312 281 V C -0.715 175.309 176.094 -0.116 0.000 1.115 281 V CA -0.128 62.041 62.300 -0.218 0.000 0.998 281 V CB 1.393 33.074 31.823 -0.236 0.000 1.042 281 V HN 1.458 nan 8.190 nan 0.000 0.433 282 T N -0.301 114.049 114.554 -0.338 0.000 2.916 282 T HA 0.880 5.228 4.350 -0.004 0.000 0.292 282 T C -0.309 174.124 174.700 -0.446 0.000 1.055 282 T CA -0.034 61.910 62.100 -0.260 0.000 1.009 282 T CB 1.752 70.523 68.868 -0.163 0.000 1.118 282 T HN 1.811 nan 8.240 nan 0.000 0.497 283 T N 0.256 114.579 114.554 -0.385 0.000 2.952 283 T HA 0.676 5.024 4.350 -0.004 0.000 0.305 283 T C -1.371 173.106 174.700 -0.371 0.000 1.064 283 T CA -0.868 60.944 62.100 -0.480 0.000 1.008 283 T CB 1.533 70.095 68.868 -0.510 0.000 1.078 283 T HN 0.854 nan 8.240 nan 0.000 0.459 284 L N 2.816 123.715 121.223 -0.540 0.000 2.438 284 L HA 0.825 5.162 4.340 -0.004 0.000 0.270 284 L C -2.111 174.599 176.870 -0.267 0.000 0.972 284 L CA -0.825 53.809 54.840 -0.344 0.000 0.831 284 L CB 1.525 43.350 42.059 -0.389 0.000 1.273 284 L HN 0.804 nan 8.230 nan 0.000 0.405 285 F N 4.493 124.441 119.950 -0.005 0.000 2.482 285 F HA 0.762 5.286 4.527 -0.004 0.000 0.331 285 F C -0.319 175.604 175.800 0.205 0.000 1.115 285 F CA -0.648 57.455 58.000 0.171 0.000 0.955 285 F CB 2.264 41.282 39.000 0.031 0.000 1.136 285 F HN 0.135 nan 8.300 nan 0.000 0.452 286 V N 3.887 124.063 119.914 0.435 0.000 2.559 286 V HA 0.221 4.339 4.120 -0.004 0.000 0.289 286 V C -0.807 175.377 176.094 0.150 0.000 1.036 286 V CA -1.135 61.319 62.300 0.257 0.000 0.887 286 V CB 1.471 33.378 31.823 0.139 0.000 1.022 286 V HN 0.758 nan 8.190 nan 0.000 0.442 287 N N 5.098 123.767 118.700 -0.052 0.000 2.508 287 N HA 0.137 4.875 4.740 -0.004 0.000 0.264 287 N C 1.030 176.477 175.510 -0.106 0.000 1.216 287 N CA -0.328 52.537 53.050 -0.308 0.000 0.943 287 N CB 0.865 38.943 38.487 -0.681 0.000 1.113 287 N HN 0.500 nan 8.380 nan 0.000 0.447 288 Q N 0.604 120.356 119.800 -0.080 0.000 2.190 288 Q HA -0.292 4.045 4.340 -0.004 0.000 0.220 288 Q C 0.595 176.586 176.000 -0.016 0.000 1.080 288 Q CA 2.517 58.303 55.803 -0.029 0.000 0.946 288 Q CB -1.719 27.005 28.738 -0.023 0.000 1.070 288 Q HN 0.956 nan 8.270 nan 0.000 0.468 295 V N 2.322 122.223 119.914 -0.021 0.000 2.231 295 V HA -0.015 4.102 4.120 -0.004 0.000 0.250 295 V C 1.893 177.969 176.094 -0.030 0.000 1.058 295 V CA 2.188 64.472 62.300 -0.028 0.000 1.022 295 V CB -0.493 31.318 31.823 -0.019 0.000 0.640 295 V HN 0.551 nan 8.190 nan 0.000 0.445 296 L N -0.633 120.578 121.223 -0.019 0.000 3.218 296 L HA 0.441 4.779 4.340 -0.004 0.000 0.279 296 L C 1.673 178.540 176.870 -0.005 0.000 1.287 296 L CA 0.288 55.117 54.840 -0.017 0.000 1.024 296 L CB 0.151 42.201 42.059 -0.015 0.000 1.409 296 L HN 0.232 nan 8.230 nan 0.000 0.580 297 A N -0.653 122.171 122.820 0.007 0.000 2.067 297 A HA 0.001 4.318 4.320 -0.004 0.000 0.217 297 A C 1.362 178.981 177.584 0.059 0.000 1.156 297 A CA 0.520 52.589 52.037 0.055 0.000 0.683 297 A CB 0.075 19.143 19.000 0.115 0.000 0.808 297 A HN 0.315 nan 8.150 nan 0.000 0.455 298 S N -0.041 115.658 115.700 -0.002 0.000 2.523 298 S HA 0.352 4.820 4.470 -0.004 0.000 0.275 298 S C -1.395 173.211 174.600 0.011 0.000 1.281 298 S CA -1.386 56.803 58.200 -0.019 0.000 1.050 298 S CB 0.832 63.986 63.200 -0.076 0.000 0.937 298 S HN 0.107 nan 8.310 nan 0.000 0.492 299 P HA -0.214 nan 4.420 nan 0.000 0.220 299 P C 0.915 178.259 177.300 0.073 0.000 1.155 299 P CA 1.463 64.582 63.100 0.033 0.000 0.880 299 P CB 0.066 31.760 31.700 -0.010 0.000 0.790 300 Q N -3.349 116.531 119.800 0.132 0.000 2.963 300 Q HA -0.212 4.126 4.340 -0.004 0.000 0.171 300 Q C 0.316 176.437 176.000 0.201 0.000 1.703 300 Q CA 2.002 57.870 55.803 0.110 0.000 1.023 300 Q CB -1.598 27.164 28.738 0.040 0.000 0.933 300 Q HN 0.453 nan 8.270 nan 0.000 0.964 301 K N -0.142 120.398 120.400 0.233 0.000 2.569 301 K HA 0.542 4.860 4.320 -0.004 0.000 0.259 301 K C -1.243 175.436 176.600 0.131 0.000 0.932 301 K CA -0.601 55.851 56.287 0.274 0.000 0.833 301 K CB 1.544 34.138 32.500 0.156 0.000 1.340 301 K HN 0.010 nan 8.250 nan 0.000 0.429 302 I N 1.325 121.970 120.570 0.125 0.000 2.545 302 I HA 0.297 4.465 4.170 -0.004 0.000 0.292 302 I C 0.297 176.557 176.117 0.237 0.000 1.040 302 I CA -0.652 60.667 61.300 0.033 0.000 1.068 302 I CB 1.722 39.575 38.000 -0.245 0.000 1.251 302 I HN 0.829 nan 8.210 nan 0.000 0.424 303 E N 3.772 124.076 120.200 0.173 0.000 2.606 303 E HA 0.173 4.521 4.350 -0.004 0.000 0.248 303 E C 1.071 177.761 176.600 0.150 0.000 1.005 303 E CA 1.094 57.579 56.400 0.142 0.000 0.946 303 E CB 0.238 29.981 29.700 0.071 0.000 0.928 303 E HN 0.926 nan 8.360 nan 0.000 0.494 304 G N 3.710 112.536 108.800 0.042 0.000 2.157 304 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.248 304 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.248 304 G C -0.279 174.425 174.900 -0.326 0.000 0.979 304 G CA 0.115 45.119 45.100 -0.161 0.000 0.650 304 G HN 0.463 nan 8.290 nan 0.000 0.529 305 F N 0.049 120.058 119.950 0.099 0.000 2.561 305 F HA 0.705 5.229 4.527 -0.005 0.000 0.321 305 F C 0.437 176.337 175.800 0.165 0.000 1.065 305 F CA -1.026 57.066 58.000 0.154 0.000 0.934 305 F CB 1.877 41.016 39.000 0.232 0.000 1.215 305 F HN -0.060 nan 8.300 nan 0.000 0.471 306 K N 1.652 122.229 120.400 0.294 0.000 2.159 306 K HA 0.434 4.752 4.320 -0.004 0.000 0.266 306 K C -0.581 176.010 176.600 -0.014 0.000 0.975 306 K CA -0.860 55.496 56.287 0.115 0.000 0.865 306 K CB 1.296 33.822 32.500 0.043 0.000 1.087 306 K HN 0.662 nan 8.250 nan 0.000 0.446 307 R N 5.201 125.573 120.500 -0.214 0.000 2.216 307 R HA 0.147 4.485 4.340 -0.004 0.000 0.332 307 R C 0.750 176.804 176.300 -0.410 0.000 1.056 307 R CA -0.114 55.589 56.100 -0.661 0.000 0.901 307 R CB 0.398 30.295 30.300 -0.671 0.000 1.039 307 R HN 0.717 nan 8.270 nan 0.000 0.456 308 L N 2.295 123.269 121.223 -0.415 0.000 2.102 308 L HA 0.145 4.483 4.340 -0.004 0.000 0.202 308 L C 0.347 177.102 176.870 -0.192 0.000 1.076 308 L CA 0.979 55.684 54.840 -0.225 0.000 0.761 308 L CB -0.003 41.963 42.059 -0.155 0.000 0.921 308 L HN 0.637 nan 8.230 nan 0.000 0.444 309 D N -2.182 118.069 120.400 -0.248 0.000 2.570 309 D HA 0.340 4.978 4.640 -0.004 0.000 0.244 309 D C -1.567 174.616 176.300 -0.195 0.000 1.178 309 D CA -0.230 53.693 54.000 -0.128 0.000 0.881 309 D CB 3.303 44.145 40.800 0.071 0.000 1.453 309 D HN -0.092 nan 8.370 nan 0.000 0.447 310 C N 1.564 120.816 119.300 -0.081 0.000 2.887 310 C HA 0.354 4.811 4.460 -0.004 0.000 0.379 310 C C -1.543 173.445 174.990 -0.004 0.000 1.064 310 C CA -0.188 58.775 59.018 -0.092 0.000 1.282 310 C CB 0.224 27.883 27.740 -0.134 0.000 1.749 310 C HN 0.525 nan 8.230 nan 0.000 0.489 311 Q N 3.009 122.846 119.800 0.062 0.000 2.397 311 Q HA 0.742 5.080 4.340 -0.004 0.000 0.275 311 Q C -0.558 175.450 176.000 0.012 0.000 1.090 311 Q CA -0.340 55.504 55.803 0.069 0.000 0.809 311 Q CB 2.629 31.453 28.738 0.142 0.000 1.362 311 Q HN 0.857 nan 8.270 nan 0.000 0.431 312 S N 0.247 115.944 115.700 -0.006 0.000 2.671 312 S HA 0.975 5.443 4.470 -0.004 0.000 0.299 312 S C -1.124 173.469 174.600 -0.011 0.000 1.116 312 S CA -0.543 57.627 58.200 -0.049 0.000 0.912 312 S CB 2.188 65.334 63.200 -0.090 0.000 1.130 312 S HN 0.764 nan 8.310 nan 0.000 0.501 313 A N 1.161 123.935 122.820 -0.077 0.000 2.604 313 A HA 0.729 5.047 4.320 -0.004 0.000 0.295 313 A C -1.279 175.994 177.584 -0.518 0.000 1.067 313 A CA -0.653 51.190 52.037 -0.324 0.000 0.683 313 A CB 1.563 20.254 19.000 -0.515 0.000 1.281 313 A HN 1.016 nan 8.150 nan 0.000 0.407 314 M N 2.295 121.579 119.600 -0.526 0.000 2.181 314 M HA 0.662 5.140 4.480 -0.004 0.000 0.323 314 M C -1.759 174.308 176.300 -0.388 0.000 1.004 314 M CA -0.401 54.681 55.300 -0.364 0.000 0.941 314 M CB 0.588 33.114 32.600 -0.124 0.000 1.579 314 M HN 0.673 nan 8.290 nan 0.000 0.427 315 F N 1.725 121.777 119.950 0.169 0.000 2.456 315 F HA 0.478 5.002 4.527 -0.004 0.000 0.364 315 F C 1.680 177.619 175.800 0.231 0.000 1.092 315 F CA -0.799 57.326 58.000 0.208 0.000 1.125 315 F CB -0.195 39.003 39.000 0.329 0.000 1.543 315 F HN 0.546 nan 8.300 nan 0.000 0.504 316 N N 0.403 119.394 118.700 0.486 0.000 2.027 316 N HA -0.210 4.528 4.740 -0.004 0.000 0.200 316 N C 0.699 176.385 175.510 0.293 0.000 1.042 316 N CA 2.282 55.538 53.050 0.343 0.000 0.871 316 N CB -0.223 38.475 38.487 0.352 0.000 1.063 316 N HN 0.510 nan 8.380 nan 0.000 0.438 317 D N -2.099 118.517 120.400 0.361 0.000 2.514 317 D HA 0.096 4.733 4.640 -0.004 0.000 0.225 317 D C -0.420 175.944 176.300 0.107 0.000 1.159 317 D CA -0.031 54.072 54.000 0.172 0.000 0.823 317 D CB 0.538 41.373 40.800 0.059 0.000 1.097 317 D HN 0.159 nan 8.370 nan 0.000 0.519 318 Y N 1.217 121.736 120.300 0.366 0.000 2.361 318 Y HA 0.344 4.892 4.550 -0.003 0.000 0.332 318 Y C 0.503 176.567 175.900 0.273 0.000 1.101 318 Y CA -0.570 57.765 58.100 0.393 0.000 1.137 318 Y CB 0.993 39.846 38.460 0.655 0.000 1.207 318 Y HN -0.349 nan 8.280 nan 0.000 0.463 319 N N 2.211 121.097 118.700 0.311 0.000 2.430 319 N HA 0.445 5.183 4.740 -0.004 0.000 0.292 319 N C -1.662 173.914 175.510 0.110 0.000 1.051 319 N CA -0.573 52.542 53.050 0.109 0.000 0.917 319 N CB 1.283 39.796 38.487 0.044 0.000 1.164 319 N HN 0.449 nan 8.380 nan 0.000 0.484 320 F N 2.472 122.274 119.950 -0.248 0.000 2.546 320 F HA 0.703 5.227 4.527 -0.004 0.000 0.320 320 F C -1.375 174.252 175.800 -0.287 0.000 1.076 320 F CA -0.669 57.098 58.000 -0.389 0.000 0.928 320 F CB 1.194 39.896 39.000 -0.495 0.000 1.189 320 F HN 0.132 nan 8.300 nan 0.000 0.465 321 V N 5.644 124.780 119.914 -1.297 0.000 2.686 321 V HA 0.449 4.567 4.120 -0.004 0.000 0.306 321 V C -1.415 173.982 176.094 -1.161 0.000 1.065 321 V CA -0.886 60.870 62.300 -0.907 0.000 0.894 321 V CB 1.560 33.098 31.823 -0.475 0.000 1.004 321 V HN 0.745 nan 8.190 nan 0.000 0.424 322 F N 3.698 123.142 119.950 -0.844 0.000 2.520 322 F HA 0.871 5.395 4.527 -0.004 0.000 0.322 322 F C -0.062 175.548 175.800 -0.316 0.000 1.103 322 F CA 0.071 57.737 58.000 -0.556 0.000 0.926 322 F CB 2.240 41.111 39.000 -0.214 0.000 1.154 322 F HN 0.691 nan 8.300 nan 0.000 0.453 323 T N 1.535 115.444 114.554 -1.075 0.000 2.956 323 T HA 0.692 5.040 4.350 -0.004 0.000 0.312 323 T C -1.226 172.911 174.700 -0.938 0.000 1.151 323 T CA -0.570 61.059 62.100 -0.785 0.000 1.024 323 T CB 1.273 69.936 68.868 -0.342 0.000 1.140 323 T HN 0.901 nan 8.240 nan 0.000 0.473 324 S N 1.843 117.094 115.700 -0.747 0.000 2.521 324 S HA 0.877 5.345 4.470 -0.004 0.000 0.295 324 S C -1.344 172.876 174.600 -0.633 0.000 1.098 324 S CA -0.786 57.075 58.200 -0.564 0.000 0.999 324 S CB 0.931 63.936 63.200 -0.326 0.000 1.034 324 S HN 0.621 nan 8.310 nan 0.000 0.483 325 F N 0.399 119.925 119.950 -0.706 0.000 2.631 325 F HA 0.917 5.441 4.527 -0.005 0.000 0.328 325 F C 0.305 175.941 175.800 -0.274 0.000 1.067 325 F CA -0.602 57.063 58.000 -0.559 0.000 0.969 325 F CB 2.218 40.643 39.000 -0.958 0.000 1.332 325 F HN 1.022 nan 8.300 nan 0.000 0.490 326 A N 1.205 124.164 122.820 0.231 0.000 2.574 326 A HA 0.544 4.862 4.320 -0.004 0.000 0.297 326 A C -1.227 176.577 177.584 0.368 0.000 1.062 326 A CA -0.938 51.263 52.037 0.273 0.000 0.686 326 A CB 1.599 20.668 19.000 0.115 0.000 1.285 326 A HN 0.697 nan 8.150 nan 0.000 0.403 327 K N 1.222 121.772 120.400 0.249 0.000 2.448 327 K HA 0.088 4.406 4.320 -0.004 0.000 0.278 327 K C 0.742 177.308 176.600 -0.057 0.000 1.009 327 K CA -0.386 55.840 56.287 -0.102 0.000 0.995 327 K CB 0.515 32.938 32.500 -0.129 0.000 0.917 327 K HN 0.605 nan 8.250 nan 0.000 0.481 328 K N 2.735 123.063 120.400 -0.121 0.000 2.059 328 K HA -0.236 4.081 4.320 -0.004 0.000 0.212 328 K C 0.432 177.009 176.600 -0.038 0.000 1.050 328 K CA 1.553 57.806 56.287 -0.056 0.000 0.927 328 K CB -0.618 31.840 32.500 -0.070 0.000 0.714 328 K HN 0.979 nan 8.250 nan 0.000 0.447 329 Q N 0.000 119.768 119.800 -0.054 0.000 2.315 329 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 329 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 329 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481