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 2i5y_1_G DATA FIRST_RESID 82 DATA SEQUENCE SEVKLENVTE NFNMWKNNMV EQMHEDIISL WDQSLKPcVK LTPLcVGAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXGScNTSVI TQAcPKVSFE PIPIHYcAPA GFAILKcNDK DATA SEQUENCE KFNGTGPcTN VSTVQcTHGI RPVVSTQLLL NGSLAEEEIV IRSENFTNNA DATA SEQUENCE KTIIVQLNES VVINcTGAXX XXXXXXXXXX XXXXXXXXXX XXXXXXXGHc DATA SEQUENCE NLSKTQWENT LEQIAIKLKE QFGNNKTIIF NPSSGGDPEI VTHSFNcGGE DATA SEQUENCE FFYcNSTQLF TWNDXXXXXX XXXXXXXXXX RNITLPcRIK QIINMWQEVG DATA SEQUENCE KAMYAPPIRG QIRcSSNITG LLLTRDGGKD TNGTEIFRPG GGDMRDNWRS DATA SEQUENCE ELYKYKVVKI E 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.600 174.600 0.000 0.000 1.055 82 S CA 0.000 58.200 58.200 0.000 0.000 1.107 82 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 83 E N 1.450 121.650 120.200 0.001 0.000 2.299 83 E HA 0.124 4.473 4.350 -0.001 0.000 0.193 83 E C 0.888 177.488 176.600 0.001 0.000 0.998 83 E CA 0.290 56.691 56.400 0.001 0.000 0.851 83 E CB 0.152 29.853 29.700 0.001 0.000 0.795 83 E HN 0.397 nan 8.360 nan 0.000 0.492 84 V N 1.657 121.572 119.914 0.001 0.000 2.928 84 V HA -0.102 4.018 4.120 -0.001 0.000 0.307 84 V C 0.179 176.274 176.094 0.001 0.000 1.105 84 V CA 0.550 62.851 62.300 0.001 0.000 1.223 84 V CB 0.802 32.626 31.823 0.001 0.000 0.930 84 V HN 0.099 nan 8.190 nan 0.000 0.499 85 K N 5.069 125.470 120.400 0.002 0.000 2.259 85 K HA 0.530 4.849 4.320 -0.001 0.000 0.252 85 K C -1.081 175.520 176.600 0.002 0.000 0.936 85 K CA -0.948 55.341 56.287 0.002 0.000 0.810 85 K CB 1.676 34.178 32.500 0.003 0.000 1.143 85 K HN 0.594 nan 8.250 nan 0.000 0.427 86 L N 2.828 124.052 121.223 0.002 0.000 2.349 86 L HA 0.366 4.706 4.340 -0.001 0.000 0.275 86 L C -0.708 176.164 176.870 0.003 0.000 1.115 86 L CA 0.640 55.482 54.840 0.002 0.000 0.820 86 L CB 0.936 42.995 42.059 0.002 0.000 1.135 86 L HN 0.843 nan 8.230 nan 0.000 0.445 87 E N 2.835 123.038 120.200 0.004 0.000 2.352 87 E HA 0.334 4.683 4.350 -0.001 0.000 0.280 87 E C -1.336 175.268 176.600 0.007 0.000 0.930 87 E CA -0.892 55.512 56.400 0.006 0.000 0.765 87 E CB 1.207 30.911 29.700 0.007 0.000 1.219 87 E HN 0.682 nan 8.360 nan 0.000 0.434 88 N N 1.050 119.754 118.700 0.007 0.000 2.503 88 N HA 0.177 4.916 4.740 -0.001 0.000 0.267 88 N C -0.929 174.590 175.510 0.014 0.000 1.214 88 N CA -0.308 52.747 53.050 0.008 0.000 0.959 88 N CB 1.601 40.092 38.487 0.006 0.000 1.142 88 N HN 0.222 nan 8.380 nan 0.000 0.455 89 V N 1.836 121.761 119.914 0.018 0.000 2.348 89 V HA 0.362 4.482 4.120 -0.001 0.000 0.270 89 V C -0.315 175.802 176.094 0.038 0.000 1.037 89 V CA -0.363 61.952 62.300 0.024 0.000 0.872 89 V CB 0.158 31.993 31.823 0.020 0.000 1.002 89 V HN 0.836 nan 8.190 nan 0.000 0.464 90 T N 4.069 118.651 114.554 0.046 0.000 2.771 90 T HA 0.641 4.990 4.350 -0.001 0.000 0.281 90 T C -0.430 174.324 174.700 0.091 0.000 0.982 90 T CA -0.785 61.360 62.100 0.075 0.000 0.978 90 T CB 1.566 70.472 68.868 0.064 0.000 0.930 90 T HN 0.641 nan 8.240 nan 0.000 0.447 91 E N 2.848 123.132 120.200 0.141 0.000 2.259 91 E HA 0.408 4.757 4.350 -0.001 0.000 0.257 91 E C -0.597 176.110 176.600 0.178 0.000 0.998 91 E CA -0.912 55.535 56.400 0.078 0.000 0.866 91 E CB 1.408 31.069 29.700 -0.066 0.000 1.220 91 E HN 0.666 nan 8.360 nan 0.000 0.415 92 N N -0.226 118.520 118.700 0.078 0.000 2.443 92 N HA 0.385 5.124 4.740 -0.001 0.000 0.295 92 N C -1.351 174.233 175.510 0.123 0.000 1.076 92 N CA -0.243 52.925 53.050 0.197 0.000 0.919 92 N CB 0.660 39.221 38.487 0.123 0.000 1.176 92 N HN 0.139 nan 8.380 nan 0.000 0.487 93 F N 0.771 120.822 119.950 0.168 0.000 2.538 93 F HA 0.517 5.044 4.527 -0.001 0.000 0.325 93 F C 0.186 176.090 175.800 0.175 0.000 1.066 93 F CA -0.885 57.237 58.000 0.203 0.000 0.946 93 F CB 1.554 40.788 39.000 0.391 0.000 1.199 93 F HN 0.321 nan 8.300 nan 0.000 0.473 94 N N 2.320 121.195 118.700 0.292 0.000 2.793 94 N HA 0.126 4.865 4.740 -0.001 0.000 0.251 94 N C 0.186 175.743 175.510 0.077 0.000 1.308 94 N CA -0.277 52.886 53.050 0.189 0.000 0.781 94 N CB 0.775 39.368 38.487 0.176 0.000 1.439 94 N HN 0.719 nan 8.380 nan 0.000 0.562 95 M N -0.348 119.193 119.600 -0.098 0.000 2.446 95 M HA 0.089 4.569 4.480 -0.001 0.000 0.263 95 M C 0.365 176.409 176.300 -0.425 0.000 1.066 95 M CA 1.134 56.261 55.300 -0.288 0.000 1.087 95 M CB -0.230 32.069 32.600 -0.503 0.000 1.406 95 M HN 0.339 nan 8.290 nan 0.000 0.459 96 W N 1.951 123.290 121.300 0.064 0.000 2.658 96 W HA 0.130 4.790 4.660 -0.001 0.000 0.263 96 W C 0.673 177.211 176.519 0.031 0.000 1.274 96 W CA 0.068 57.430 57.345 0.028 0.000 1.343 96 W CB 0.234 29.693 29.460 -0.002 0.000 1.106 96 W HN 0.088 nan 8.180 nan 0.000 0.615 97 K N 1.044 121.553 120.400 0.182 0.000 3.163 97 K HA 0.112 4.431 4.320 -0.001 0.000 0.186 97 K C -0.591 176.050 176.600 0.069 0.000 1.111 97 K CA -0.308 56.051 56.287 0.120 0.000 0.918 97 K CB 0.079 32.649 32.500 0.116 0.000 1.059 97 K HN -0.225 nan 8.250 nan 0.000 0.558 98 N N 1.170 119.901 118.700 0.051 0.000 2.446 98 N HA 0.095 4.834 4.740 -0.001 0.000 0.265 98 N C 0.199 175.717 175.510 0.014 0.000 0.975 98 N CA -0.244 52.823 53.050 0.028 0.000 0.928 98 N CB 1.322 39.830 38.487 0.035 0.000 1.160 98 N HN 0.134 nan 8.380 nan 0.000 0.495 99 N N 3.202 121.897 118.700 -0.008 0.000 2.443 99 N HA -0.003 4.736 4.740 -0.001 0.000 0.184 99 N C 1.427 176.901 175.510 -0.060 0.000 1.037 99 N CA 1.190 54.226 53.050 -0.024 0.000 0.896 99 N CB 0.074 38.536 38.487 -0.041 0.000 0.959 99 N HN 0.605 nan 8.380 nan 0.000 0.442 100 M N -1.045 118.504 119.600 -0.085 0.000 2.279 100 M HA -0.133 4.347 4.480 -0.001 0.000 0.264 100 M C 1.646 177.855 176.300 -0.152 0.000 1.062 100 M CA 0.805 55.992 55.300 -0.188 0.000 1.099 100 M CB 0.023 32.518 32.600 -0.175 0.000 1.394 100 M HN 0.044 nan 8.290 nan 0.000 0.426 101 V N -0.025 119.880 119.914 -0.015 0.000 2.270 101 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 101 V C 2.349 178.532 176.094 0.149 0.000 1.043 101 V CA 1.659 64.020 62.300 0.101 0.000 1.014 101 V CB -0.632 31.260 31.823 0.115 0.000 0.645 101 V HN 0.384 nan 8.190 nan 0.000 0.447 102 E N -0.095 120.165 120.200 0.100 0.000 2.110 102 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 102 E C 2.188 178.863 176.600 0.125 0.000 0.988 102 E CA 1.442 57.927 56.400 0.142 0.000 0.804 102 E CB -0.258 29.494 29.700 0.086 0.000 0.745 102 E HN 0.594 nan 8.360 nan 0.000 0.458 103 Q N 0.683 120.489 119.800 0.010 0.000 2.020 103 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 103 Q C 2.159 178.144 176.000 -0.024 0.000 0.982 103 Q CA 1.724 57.503 55.803 -0.041 0.000 0.838 103 Q CB -0.412 28.230 28.738 -0.161 0.000 0.899 103 Q HN 0.311 nan 8.270 nan 0.000 0.423 104 M N -1.048 118.482 119.600 -0.116 0.000 2.117 104 M HA -0.232 4.247 4.480 -0.001 0.000 0.262 104 M C 1.934 178.187 176.300 -0.078 0.000 1.065 104 M CA 2.201 57.456 55.300 -0.076 0.000 1.114 104 M CB -0.330 32.161 32.600 -0.182 0.000 1.361 104 M HN 0.454 nan 8.290 nan 0.000 0.408 105 H N 0.649 119.713 119.070 -0.009 0.000 2.353 105 H HA -0.152 4.403 4.556 -0.001 0.000 0.298 105 H C 1.810 177.244 175.328 0.177 0.000 1.103 105 H CA 2.386 58.566 56.048 0.221 0.000 1.293 105 H CB -0.020 29.984 29.762 0.404 0.000 1.372 105 H HN 0.475 nan 8.280 nan 0.000 0.501 106 E N -0.034 120.234 120.200 0.113 0.000 2.106 106 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 106 E C 1.733 178.347 176.600 0.024 0.000 0.984 106 E CA 1.064 57.487 56.400 0.039 0.000 0.806 106 E CB -0.032 29.707 29.700 0.065 0.000 0.750 106 E HN 0.632 nan 8.360 nan 0.000 0.458 107 D N 0.969 121.393 120.400 0.041 0.000 2.097 107 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 107 D C 2.024 178.347 176.300 0.039 0.000 0.984 107 D CA 0.573 54.603 54.000 0.050 0.000 0.826 107 D CB -0.173 40.688 40.800 0.101 0.000 0.973 107 D HN 0.100 nan 8.370 nan 0.000 0.460 108 I N 1.076 121.640 120.570 -0.011 0.000 2.163 108 I HA -0.221 3.948 4.170 -0.001 0.000 0.243 108 I C 2.551 178.798 176.117 0.217 0.000 1.085 108 I CA 0.870 62.206 61.300 0.059 0.000 1.347 108 I CB -1.021 36.906 38.000 -0.123 0.000 1.044 108 I HN 0.063 nan 8.210 nan 0.000 0.408 109 I N 0.484 121.119 120.570 0.109 0.000 2.208 109 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 109 I C 2.607 178.771 176.117 0.080 0.000 1.097 109 I CA 1.304 62.595 61.300 -0.015 0.000 1.363 109 I CB -0.312 37.577 38.000 -0.185 0.000 1.051 109 I HN 0.168 nan 8.210 nan 0.000 0.413 110 S N 0.908 116.653 115.700 0.076 0.000 2.356 110 S HA -0.115 4.355 4.470 -0.001 0.000 0.223 110 S C 2.006 176.685 174.600 0.131 0.000 1.032 110 S CA 1.193 59.441 58.200 0.080 0.000 1.005 110 S CB -0.393 62.838 63.200 0.053 0.000 0.867 110 S HN 0.332 nan 8.310 nan 0.000 0.449 111 L N -0.674 120.647 121.223 0.165 0.000 2.079 111 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 111 L C 2.361 179.378 176.870 0.245 0.000 1.081 111 L CA 1.276 56.218 54.840 0.170 0.000 0.752 111 L CB -0.442 41.715 42.059 0.164 0.000 0.896 111 L HN 0.385 nan 8.230 nan 0.000 0.433 112 W N 1.014 122.370 121.300 0.092 0.000 2.380 112 W HA -0.222 4.437 4.660 -0.001 0.000 0.317 112 W C 2.499 179.074 176.519 0.092 0.000 1.196 112 W CA 1.646 59.069 57.345 0.129 0.000 1.307 112 W CB -0.812 28.780 29.460 0.221 0.000 1.157 112 W HN 0.399 nan 8.180 nan 0.000 0.483 113 D N -0.410 120.175 120.400 0.308 0.000 2.311 113 D HA -0.267 4.373 4.640 -0.001 0.000 0.212 113 D C 1.782 178.151 176.300 0.114 0.000 0.972 113 D CA 1.474 55.577 54.000 0.172 0.000 0.887 113 D CB -0.497 40.361 40.800 0.097 0.000 0.915 113 D HN 0.303 nan 8.370 nan 0.000 0.497 114 Q N -0.795 119.070 119.800 0.108 0.000 2.360 114 Q HA 0.128 4.468 4.340 -0.001 0.000 0.202 114 Q C 0.373 176.396 176.000 0.038 0.000 0.915 114 Q CA 0.334 56.174 55.803 0.060 0.000 0.943 114 Q CB 0.327 29.096 28.738 0.053 0.000 1.064 114 Q HN 0.268 nan 8.270 nan 0.000 0.511 115 S N -0.681 115.041 115.700 0.037 0.000 2.456 115 S HA 0.137 4.607 4.470 -0.001 0.000 0.282 115 S C -0.486 174.098 174.600 -0.028 0.000 1.057 115 S CA -0.425 57.765 58.200 -0.018 0.000 1.321 115 S CB 0.768 63.925 63.200 -0.071 0.000 1.117 115 S HN 0.242 nan 8.310 nan 0.000 0.584 116 L N 3.982 125.214 121.223 0.015 0.000 2.480 116 L HA 0.476 4.815 4.340 -0.001 0.000 0.253 116 L C -0.778 176.275 176.870 0.304 0.000 1.324 116 L CA -0.207 54.678 54.840 0.074 0.000 0.916 116 L CB 0.427 42.377 42.059 -0.181 0.000 1.160 116 L HN 0.075 nan 8.230 nan 0.000 0.503 117 K N 2.657 123.190 120.400 0.222 0.000 2.110 117 K HA 0.734 5.053 4.320 -0.001 0.000 0.263 117 K C -2.810 173.827 176.600 0.062 0.000 0.975 117 K CA -1.815 54.582 56.287 0.183 0.000 0.895 117 K CB 1.305 33.854 32.500 0.080 0.000 1.060 117 K HN 0.183 nan 8.250 nan 0.000 0.448 118 P HA 0.093 nan 4.420 nan 0.000 0.277 118 P C 0.219 177.335 177.300 -0.307 0.000 1.240 118 P CA -0.558 62.135 63.100 -0.677 0.000 0.798 118 P CB 1.041 32.223 31.700 -0.864 0.000 0.979 119 c N 1.319 119.754 118.600 -0.275 0.000 2.450 119 c HA 0.068 4.637 4.570 -0.001 0.000 0.279 119 c C 1.224 175.240 174.090 -0.125 0.000 1.335 119 c CA 0.261 56.508 56.329 -0.136 0.000 1.749 119 c CB -0.570 41.885 42.510 -0.092 0.000 1.963 119 c HN 0.342 nan 8.230 nan 0.000 0.501 120 V N 0.560 120.377 119.914 -0.161 0.000 2.733 120 V HA 0.413 4.533 4.120 -0.001 0.000 0.306 120 V C -0.669 175.343 176.094 -0.136 0.000 1.084 120 V CA -0.650 61.580 62.300 -0.116 0.000 0.905 120 V CB 1.992 33.763 31.823 -0.086 0.000 1.010 120 V HN 0.258 nan 8.190 nan 0.000 0.424 121 K N 4.463 124.803 120.400 -0.100 0.000 2.463 121 K HA 0.753 5.073 4.320 -0.001 0.000 0.255 121 K C -1.743 174.821 176.600 -0.060 0.000 0.942 121 K CA -0.609 55.624 56.287 -0.089 0.000 0.814 121 K CB 1.532 33.983 32.500 -0.082 0.000 1.122 121 K HN 0.645 nan 8.250 nan 0.000 0.425 122 L N 3.906 125.098 121.223 -0.052 0.000 2.305 122 L HA 0.522 4.861 4.340 -0.001 0.000 0.284 122 L C -0.470 176.382 176.870 -0.031 0.000 1.013 122 L CA -0.707 54.110 54.840 -0.037 0.000 0.819 122 L CB 1.867 43.906 42.059 -0.033 0.000 1.227 122 L HN 0.760 nan 8.230 nan 0.000 0.417 123 T N 0.537 115.075 114.554 -0.026 0.000 2.933 123 T HA 0.559 4.908 4.350 -0.001 0.000 0.305 123 T C -2.927 171.764 174.700 -0.016 0.000 1.092 123 T CA -2.295 59.792 62.100 -0.022 0.000 1.008 123 T CB 2.104 70.957 68.868 -0.025 0.000 1.102 123 T HN 0.100 nan 8.240 nan 0.000 0.469 124 P HA 0.425 nan 4.420 nan 0.000 0.271 124 P C -1.189 176.107 177.300 -0.007 0.000 1.216 124 P CA -0.599 62.496 63.100 -0.008 0.000 0.771 124 P CB 0.423 32.120 31.700 -0.004 0.000 0.864 125 L N 5.687 126.906 121.223 -0.007 0.000 2.372 125 L HA 0.422 4.761 4.340 -0.001 0.000 0.273 125 L C -0.995 175.872 176.870 -0.004 0.000 0.989 125 L CA -0.450 54.386 54.840 -0.006 0.000 0.841 125 L CB 0.363 42.417 42.059 -0.007 0.000 1.225 125 L HN 0.448 nan 8.230 nan 0.000 0.414 126 c N 3.056 121.654 118.600 -0.002 0.000 2.710 126 c HA 0.959 5.529 4.570 -0.001 0.000 0.367 126 c C 0.394 174.484 174.090 -0.000 0.000 1.315 126 c CA -0.549 55.780 56.329 -0.001 0.000 1.764 126 c CB 1.633 44.143 42.510 0.000 0.000 2.182 126 c HN 0.736 nan 8.230 nan 0.000 0.491 127 V N -1.339 118.575 119.914 -0.000 0.000 3.105 127 V HA 0.907 5.026 4.120 -0.001 0.000 0.311 127 V C 0.963 177.057 176.094 0.001 0.000 1.282 127 V CA 0.169 62.469 62.300 0.000 0.000 1.065 127 V CB 0.486 32.309 31.823 -0.000 0.000 1.136 127 V HN 1.042 nan 8.190 nan 0.000 0.469 128 G N 0.226 109.027 108.800 0.001 0.000 2.739 128 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.216 128 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.216 128 G C 1.050 175.951 174.900 0.001 0.000 1.298 128 G CA 1.685 46.786 45.100 0.002 0.000 0.804 128 G HN 1.812 nan 8.290 nan 0.000 0.623 195 S N -0.019 115.681 115.700 -0.000 0.000 2.523 195 S HA 0.696 5.165 4.470 -0.001 0.000 0.275 195 S C 0.194 174.794 174.600 -0.001 0.000 1.281 195 S CA -0.498 57.701 58.200 -0.001 0.000 1.050 195 S CB 1.553 64.752 63.200 -0.001 0.000 0.937 195 S HN 0.404 nan 8.310 nan 0.000 0.492 196 c N 2.607 121.206 118.600 -0.002 0.000 2.719 196 c HA 0.744 5.313 4.570 -0.001 0.000 0.327 196 c C -0.208 173.880 174.090 -0.004 0.000 1.238 196 c CA -0.931 55.396 56.329 -0.003 0.000 1.727 196 c CB 1.406 43.914 42.510 -0.002 0.000 2.256 196 c HN 0.946 nan 8.230 nan 0.000 0.489 197 N N 0.033 118.730 118.700 -0.005 0.000 2.264 197 N HA 0.400 5.140 4.740 -0.001 0.000 0.288 197 N C -1.264 174.241 175.510 -0.008 0.000 1.094 197 N CA -0.259 52.787 53.050 -0.006 0.000 0.817 197 N CB 2.060 40.543 38.487 -0.006 0.000 1.604 197 N HN 0.641 nan 8.380 nan 0.000 0.473 198 T N 0.615 115.164 114.554 -0.009 0.000 2.870 198 T HA 0.147 4.497 4.350 -0.001 0.000 0.300 198 T C 0.613 175.305 174.700 -0.014 0.000 0.989 198 T CA 0.167 62.260 62.100 -0.012 0.000 1.139 198 T CB 0.499 69.359 68.868 -0.013 0.000 0.920 198 T HN 0.349 nan 8.240 nan 0.000 0.537 199 S N 2.772 118.462 115.700 -0.016 0.000 2.462 199 S HA 0.540 5.010 4.470 -0.001 0.000 0.294 199 S C -0.522 174.065 174.600 -0.023 0.000 1.144 199 S CA -0.748 57.442 58.200 -0.018 0.000 1.088 199 S CB 0.419 63.609 63.200 -0.017 0.000 1.009 199 S HN 0.453 nan 8.310 nan 0.000 0.484 200 V N 6.771 126.671 119.914 -0.023 0.000 2.448 200 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 200 V C -0.388 175.689 176.094 -0.030 0.000 1.025 200 V CA -0.588 61.695 62.300 -0.028 0.000 0.859 200 V CB 1.304 33.111 31.823 -0.026 0.000 0.988 200 V HN 0.856 nan 8.190 nan 0.000 0.431 201 I N 3.777 124.325 120.570 -0.037 0.000 2.447 201 I HA 0.453 4.622 4.170 -0.001 0.000 0.287 201 I C -0.212 175.878 176.117 -0.045 0.000 1.023 201 I CA -0.171 61.107 61.300 -0.037 0.000 1.083 201 I CB 2.331 40.309 38.000 -0.037 0.000 1.245 201 I HN 0.515 nan 8.210 nan 0.000 0.434 202 T N 6.278 120.809 114.554 -0.039 0.000 2.797 202 T HA 0.574 4.923 4.350 -0.001 0.000 0.279 202 T C -0.605 174.073 174.700 -0.036 0.000 0.991 202 T CA -0.705 61.370 62.100 -0.042 0.000 0.979 202 T CB 1.548 70.396 68.868 -0.034 0.000 0.943 202 T HN 0.679 nan 8.240 nan 0.000 0.444 203 Q N 0.993 120.769 119.800 -0.040 0.000 2.590 203 Q HA 0.740 5.080 4.340 -0.001 0.000 0.295 203 Q C -1.316 174.668 176.000 -0.027 0.000 0.973 203 Q CA -1.452 54.334 55.803 -0.028 0.000 0.768 203 Q CB 1.520 30.242 28.738 -0.026 0.000 1.479 203 Q HN 0.653 nan 8.270 nan 0.000 0.419 204 A N 0.453 123.264 122.820 -0.015 0.000 2.498 204 A HA 0.398 4.717 4.320 -0.001 0.000 0.239 204 A C 0.441 178.021 177.584 -0.006 0.000 1.068 204 A CA 0.122 52.153 52.037 -0.009 0.000 0.766 204 A CB -0.443 18.555 19.000 -0.003 0.000 1.003 204 A HN 0.963 nan 8.150 nan 0.000 0.497 205 c N 1.173 119.773 118.600 -0.001 0.000 3.401 205 c HA 0.550 5.119 4.570 -0.001 0.000 0.204 205 c C -2.447 171.663 174.090 0.033 0.000 1.522 205 c CA -2.105 54.233 56.329 0.015 0.000 1.409 205 c CB -1.185 41.321 42.510 -0.007 0.000 1.967 205 c HN 0.667 nan 8.230 nan 0.000 0.496 206 P HA 0.232 nan 4.420 nan 0.000 0.268 206 P C -0.413 176.904 177.300 0.029 0.000 1.208 206 P CA 0.583 63.696 63.100 0.021 0.000 0.777 206 P CB 0.561 32.268 31.700 0.011 0.000 0.875 207 K N 1.103 121.515 120.400 0.020 0.000 2.426 207 K HA 0.626 4.946 4.320 -0.001 0.000 0.254 207 K C -1.720 174.877 176.600 -0.005 0.000 0.936 207 K CA -0.842 55.453 56.287 0.014 0.000 0.801 207 K CB 1.750 34.265 32.500 0.026 0.000 1.139 207 K HN 0.224 nan 8.250 nan 0.000 0.424 208 V N 2.513 122.414 119.914 -0.022 0.000 2.841 208 V HA 0.341 4.460 4.120 -0.001 0.000 0.310 208 V C -0.821 175.248 176.094 -0.041 0.000 1.090 208 V CA -0.576 61.708 62.300 -0.027 0.000 0.930 208 V CB 2.334 34.140 31.823 -0.028 0.000 1.014 208 V HN 0.853 nan 8.190 nan 0.000 0.425 209 S N 4.971 120.651 115.700 -0.033 0.000 2.737 209 S HA 0.300 4.769 4.470 -0.001 0.000 0.315 209 S C -0.182 174.386 174.600 -0.053 0.000 1.236 209 S CA 0.953 59.130 58.200 -0.037 0.000 1.093 209 S CB -0.521 62.664 63.200 -0.026 0.000 0.832 209 S HN 1.241 nan 8.310 nan 0.000 0.507 210 F N 2.736 122.643 119.950 -0.071 0.000 2.385 210 F HA 0.526 5.052 4.527 -0.001 0.000 0.360 210 F C 0.447 176.202 175.800 -0.075 0.000 1.122 210 F CA -1.240 56.704 58.000 -0.093 0.000 1.090 210 F CB 0.158 39.067 39.000 -0.151 0.000 1.150 210 F HN 0.652 nan 8.300 nan 0.000 0.472 211 E N 3.106 123.268 120.200 -0.063 0.000 2.222 211 E HA 0.421 4.770 4.350 -0.001 0.000 0.272 211 E C -2.606 173.963 176.600 -0.051 0.000 0.982 211 E CA -1.547 54.824 56.400 -0.049 0.000 0.842 211 E CB 1.778 31.454 29.700 -0.040 0.000 1.144 211 E HN 0.572 nan 8.360 nan 0.000 0.397 212 P HA 0.115 nan 4.420 nan 0.000 0.270 212 P C -0.865 176.408 177.300 -0.045 0.000 1.242 212 P CA 0.053 63.132 63.100 -0.036 0.000 0.768 212 P CB 0.266 31.953 31.700 -0.022 0.000 0.820 213 I N 5.947 126.485 120.570 -0.053 0.000 2.306 213 I HA 0.246 4.415 4.170 -0.001 0.000 0.288 213 I C -2.092 173.973 176.117 -0.086 0.000 1.036 213 I CA -2.987 58.272 61.300 -0.069 0.000 1.221 213 I CB 0.721 38.679 38.000 -0.070 0.000 1.385 213 I HN 0.137 nan 8.210 nan 0.000 0.472 214 P HA 0.301 nan 4.420 nan 0.000 0.268 214 P C -0.207 176.975 177.300 -0.197 0.000 1.204 214 P CA 0.052 63.075 63.100 -0.128 0.000 0.768 214 P CB 0.673 32.299 31.700 -0.123 0.000 0.842 215 I N 0.234 120.678 120.570 -0.209 0.000 3.239 215 I HA 0.785 4.955 4.170 -0.001 0.000 0.314 215 I C -0.617 175.358 176.117 -0.238 0.000 1.126 215 I CA -1.063 60.077 61.300 -0.265 0.000 0.973 215 I CB 2.675 40.528 38.000 -0.245 0.000 1.252 215 I HN 0.546 nan 8.210 nan 0.000 0.463 216 H N -0.694 118.165 119.070 -0.353 0.000 2.967 216 H HA 0.490 5.045 4.556 -0.001 0.000 0.318 216 H C -2.290 172.740 175.328 -0.496 0.000 1.375 216 H CA -1.002 54.839 56.048 -0.345 0.000 1.132 216 H CB 1.322 30.950 29.762 -0.223 0.000 1.848 216 H HN 0.607 nan 8.280 nan 0.000 0.524 217 Y N 0.317 120.508 120.300 -0.181 0.000 2.377 217 Y HA 0.509 5.059 4.550 -0.001 0.000 0.339 217 Y C -0.226 175.480 175.900 -0.323 0.000 1.011 217 Y CA -0.467 57.499 58.100 -0.222 0.000 1.093 217 Y CB 1.836 40.176 38.460 -0.200 0.000 1.201 217 Y HN 0.640 nan 8.280 nan 0.000 0.455 218 c N 1.787 120.305 118.600 -0.137 0.000 2.562 218 c HA 0.844 5.414 4.570 -0.001 0.000 0.332 218 c C 0.205 174.264 174.090 -0.053 0.000 1.201 218 c CA -1.232 55.000 56.329 -0.161 0.000 1.803 218 c CB 1.055 43.442 42.510 -0.204 0.000 2.328 218 c HN 0.924 nan 8.230 nan 0.000 0.500 219 A N 2.694 125.493 122.820 -0.034 0.000 2.409 219 A HA 0.622 4.942 4.320 -0.001 0.000 0.262 219 A C -2.430 175.182 177.584 0.046 0.000 1.113 219 A CA -0.558 51.492 52.037 0.021 0.000 0.790 219 A CB -0.465 18.565 19.000 0.049 0.000 1.046 219 A HN 0.733 nan 8.150 nan 0.000 0.496 220 P HA 0.433 nan 4.420 nan 0.000 0.279 220 P C -0.082 177.327 177.300 0.183 0.000 1.252 220 P CA -0.296 62.867 63.100 0.105 0.000 0.811 220 P CB 0.841 32.595 31.700 0.089 0.000 1.035 221 A N 1.377 124.272 122.820 0.126 0.000 2.561 221 A HA 0.390 4.710 4.320 -0.001 0.000 0.234 221 A C 1.474 179.127 177.584 0.114 0.000 1.055 221 A CA 1.003 53.093 52.037 0.089 0.000 0.756 221 A CB -1.474 17.555 19.000 0.050 0.000 0.986 221 A HN 0.896 nan 8.150 nan 0.000 0.505 222 G N 0.140 108.926 108.800 -0.023 0.000 2.213 222 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.236 222 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.236 222 G C -0.037 174.496 174.900 -0.612 0.000 0.991 222 G CA 0.424 45.344 45.100 -0.300 0.000 0.629 222 G HN 1.022 nan 8.290 nan 0.000 0.517 223 F N 0.388 120.333 119.950 -0.009 0.000 2.629 223 F HA 0.862 5.389 4.527 -0.001 0.000 0.316 223 F C 0.290 176.084 175.800 -0.011 0.000 1.081 223 F CA -0.578 57.416 58.000 -0.011 0.000 0.954 223 F CB 1.954 40.946 39.000 -0.013 0.000 1.337 223 F HN 0.473 nan 8.300 nan 0.000 0.474 224 A N 1.035 123.968 122.820 0.189 0.000 2.454 224 A HA 0.876 5.195 4.320 -0.001 0.000 0.302 224 A C -1.382 176.257 177.584 0.092 0.000 1.079 224 A CA -0.683 51.416 52.037 0.103 0.000 0.731 224 A CB 1.246 20.283 19.000 0.061 0.000 1.299 224 A HN 0.684 nan 8.150 nan 0.000 0.413 225 I N 2.036 122.651 120.570 0.075 0.000 2.330 225 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 225 I C -0.955 175.241 176.117 0.131 0.000 1.001 225 I CA -0.597 60.757 61.300 0.090 0.000 1.193 225 I CB 1.191 39.229 38.000 0.064 0.000 1.345 225 I HN 0.391 nan 8.210 nan 0.000 0.461 226 L N 7.036 128.341 121.223 0.136 0.000 2.375 226 L HA 0.425 4.765 4.340 -0.001 0.000 0.271 226 L C 0.060 177.088 176.870 0.264 0.000 1.107 226 L CA -0.149 54.790 54.840 0.165 0.000 0.806 226 L CB 0.765 42.891 42.059 0.113 0.000 1.146 226 L HN 0.492 nan 8.230 nan 0.000 0.447 227 K N 1.740 122.243 120.400 0.172 0.000 2.507 227 K HA 0.349 4.668 4.320 -0.001 0.000 0.252 227 K C -1.380 175.091 176.600 -0.216 0.000 0.943 227 K CA -0.507 55.762 56.287 -0.031 0.000 0.808 227 K CB 1.517 33.988 32.500 -0.048 0.000 1.142 227 K HN 0.680 nan 8.250 nan 0.000 0.426 228 c N 4.659 122.910 118.600 -0.582 0.000 2.499 228 c HA 0.369 4.939 4.570 -0.001 0.000 0.386 228 c C 0.413 174.115 174.090 -0.646 0.000 1.293 228 c CA -0.365 55.404 56.329 -0.933 0.000 1.884 228 c CB -0.776 40.529 42.510 -2.009 0.000 2.509 228 c HN 0.881 nan 8.230 nan 0.000 0.566 229 N N 3.231 121.670 118.700 -0.435 0.000 2.234 229 N HA 0.105 4.845 4.740 -0.001 0.000 0.227 229 N C -0.686 174.693 175.510 -0.218 0.000 1.151 229 N CA -0.176 52.710 53.050 -0.274 0.000 0.865 229 N CB 0.283 38.665 38.487 -0.175 0.000 1.066 229 N HN 0.724 nan 8.380 nan 0.000 0.515 230 D N 1.646 121.872 120.400 -0.290 0.000 2.399 230 D HA 0.100 4.740 4.640 -0.001 0.000 0.241 230 D C 0.531 176.807 176.300 -0.040 0.000 1.133 230 D CA 0.553 54.465 54.000 -0.148 0.000 0.890 230 D CB 1.289 42.005 40.800 -0.140 0.000 1.201 230 D HN -0.092 nan 8.370 nan 0.000 0.432 231 K N 1.211 121.609 120.400 -0.003 0.000 2.270 231 K HA 0.081 4.400 4.320 -0.001 0.000 0.276 231 K C 0.499 177.137 176.600 0.062 0.000 1.023 231 K CA -0.475 55.825 56.287 0.023 0.000 0.955 231 K CB 0.571 33.074 32.500 0.005 0.000 0.975 231 K HN 0.223 nan 8.250 nan 0.000 0.471 232 K N 1.899 122.338 120.400 0.065 0.000 3.016 232 K HA -0.211 4.108 4.320 -0.001 0.000 0.262 232 K C -0.862 175.801 176.600 0.105 0.000 1.043 232 K CA 0.232 56.552 56.287 0.054 0.000 0.761 232 K CB -1.798 30.713 32.500 0.019 0.000 1.230 232 K HN 0.534 nan 8.250 nan 0.000 0.485 233 F N 1.867 121.810 119.950 -0.012 0.000 2.571 233 F HA 0.073 4.599 4.527 -0.001 0.000 0.390 233 F C 1.377 177.182 175.800 0.008 0.000 1.043 233 F CA 0.214 58.208 58.000 -0.009 0.000 1.164 233 F CB 0.222 39.213 39.000 -0.015 0.000 1.049 233 F HN 0.345 nan 8.300 nan 0.000 0.552 234 N N 4.179 122.657 118.700 -0.370 0.000 2.461 234 N HA 0.058 4.798 4.740 -0.001 0.000 0.188 234 N C 1.316 176.512 175.510 -0.524 0.000 1.134 234 N CA 0.808 53.669 53.050 -0.314 0.000 0.878 234 N CB -0.047 38.377 38.487 -0.106 0.000 0.972 234 N HN 0.931 nan 8.380 nan 0.000 0.456 235 G N -1.359 106.638 108.800 -1.338 0.000 2.175 235 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 235 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 235 G C -0.004 174.607 174.900 -0.482 0.000 0.982 235 G CA 0.529 45.034 45.100 -0.992 0.000 0.641 235 G HN 0.799 nan 8.290 nan 0.000 0.527 236 T N -1.305 113.042 114.554 -0.346 0.000 2.868 236 T HA 0.786 5.135 4.350 -0.001 0.000 0.306 236 T C 0.353 175.141 174.700 0.146 0.000 1.224 236 T CA 1.547 63.689 62.100 0.071 0.000 1.012 236 T CB 1.285 70.255 68.868 0.169 0.000 1.221 236 T HN 2.339 nan 8.240 nan 0.000 0.499 237 G N 2.720 111.657 108.800 0.229 0.000 2.685 237 G HA2 0.031 3.991 3.960 -0.001 0.000 0.387 237 G HA3 0.031 3.991 3.960 -0.001 0.000 0.387 237 G C -3.159 171.923 174.900 0.303 0.000 1.324 237 G CA -0.417 44.812 45.100 0.216 0.000 0.878 237 G HN 0.770 nan 8.290 nan 0.000 0.527 238 P HA 0.470 nan 4.420 nan 0.000 0.278 238 P C -0.296 177.124 177.300 0.200 0.000 1.238 238 P CA -0.230 63.010 63.100 0.233 0.000 0.794 238 P CB 1.660 33.447 31.700 0.147 0.000 0.955 239 c N 3.001 121.689 118.600 0.146 0.000 2.329 239 c HA 0.394 4.963 4.570 -0.001 0.000 0.329 239 c C 2.174 176.242 174.090 -0.036 0.000 1.275 239 c CA 0.316 56.588 56.329 -0.095 0.000 1.726 239 c CB 0.128 42.321 42.510 -0.527 0.000 2.291 239 c HN 0.815 nan 8.230 nan 0.000 0.514 240 T N 1.737 116.257 114.554 -0.057 0.000 2.852 240 T HA 0.041 4.391 4.350 -0.001 0.000 0.256 240 T C 0.548 175.218 174.700 -0.050 0.000 1.038 240 T CA 0.810 62.894 62.100 -0.028 0.000 1.141 240 T CB -0.262 68.596 68.868 -0.017 0.000 0.869 240 T HN 0.696 nan 8.240 nan 0.000 0.439 241 N N 2.417 121.061 118.700 -0.094 0.000 2.767 241 N HA 0.455 5.195 4.740 -0.001 0.000 0.238 241 N C -1.163 174.270 175.510 -0.129 0.000 1.083 241 N CA -0.163 52.832 53.050 -0.092 0.000 0.964 241 N CB 1.391 39.823 38.487 -0.092 0.000 1.252 241 N HN 0.277 nan 8.380 nan 0.000 0.512 242 V N 0.760 120.629 119.914 -0.074 0.000 2.612 242 V HA 0.614 4.733 4.120 -0.001 0.000 0.301 242 V C 0.535 176.617 176.094 -0.019 0.000 1.046 242 V CA -0.597 61.675 62.300 -0.047 0.000 0.946 242 V CB 1.706 33.559 31.823 0.051 0.000 1.003 242 V HN 0.652 nan 8.190 nan 0.000 0.459 243 S N 1.774 117.468 115.700 -0.009 0.000 2.697 243 S HA 0.767 5.237 4.470 -0.001 0.000 0.289 243 S C -0.613 174.012 174.600 0.042 0.000 1.149 243 S CA -0.627 57.578 58.200 0.008 0.000 0.850 243 S CB 2.168 65.362 63.200 -0.010 0.000 1.151 243 S HN 0.780 nan 8.310 nan 0.000 0.491 244 T N 0.207 114.787 114.554 0.044 0.000 2.908 244 T HA 0.751 5.100 4.350 -0.001 0.000 0.290 244 T C -1.001 173.739 174.700 0.066 0.000 1.034 244 T CA -0.269 61.869 62.100 0.062 0.000 1.010 244 T CB 1.010 69.905 68.868 0.046 0.000 1.068 244 T HN 1.680 nan 8.240 nan 0.000 0.481 245 V N 2.691 122.653 119.914 0.081 0.000 3.049 245 V HA 0.619 4.738 4.120 -0.001 0.000 0.309 245 V C 0.678 176.791 176.094 0.032 0.000 1.148 245 V CA -0.845 61.496 62.300 0.068 0.000 0.990 245 V CB 1.722 33.615 31.823 0.117 0.000 1.039 245 V HN 0.758 nan 8.190 nan 0.000 0.430 246 Q N 1.211 121.013 119.800 0.003 0.000 2.137 246 Q HA 0.232 4.572 4.340 -0.001 0.000 0.198 246 Q C 0.391 176.336 176.000 -0.092 0.000 0.960 246 Q CA 1.787 57.572 55.803 -0.029 0.000 0.847 246 Q CB -0.131 28.589 28.738 -0.029 0.000 0.915 246 Q HN 0.966 nan 8.270 nan 0.000 0.448 247 c N -0.734 117.786 118.600 -0.134 0.000 3.080 247 c HA 0.686 5.255 4.570 -0.001 0.000 0.307 247 c C 0.126 174.100 174.090 -0.194 0.000 1.311 247 c CA -0.534 55.621 56.329 -0.291 0.000 1.533 247 c CB 1.229 43.325 42.510 -0.690 0.000 1.970 247 c HN 0.541 nan 8.230 nan 0.000 0.467 248 T N -0.798 113.588 114.554 -0.281 0.000 2.788 248 T HA 0.354 4.703 4.350 -0.001 0.000 0.280 248 T C 0.331 175.020 174.700 -0.019 0.000 0.984 248 T CA -0.112 61.779 62.100 -0.348 0.000 0.972 248 T CB 0.209 68.675 68.868 -0.670 0.000 1.039 248 T HN 0.867 nan 8.240 nan 0.000 0.530 249 H N -0.478 118.638 119.070 0.076 0.000 2.767 249 H HA 0.308 4.863 4.556 -0.001 0.000 0.380 249 H C 0.788 176.184 175.328 0.114 0.000 1.409 249 H CA -0.528 55.602 56.048 0.137 0.000 1.463 249 H CB -0.636 29.228 29.762 0.170 0.000 1.514 249 H HN 0.931 nan 8.280 nan 0.000 0.619 250 G N 0.324 109.162 108.800 0.062 0.000 2.380 250 G HA2 0.431 4.391 3.960 -0.001 0.000 0.262 250 G HA3 0.431 4.391 3.960 -0.001 0.000 0.262 250 G C -0.274 174.577 174.900 -0.081 0.000 1.243 250 G CA -0.577 44.485 45.100 -0.062 0.000 0.865 250 G HN 0.589 nan 8.290 nan 0.000 0.513 251 I N 1.585 122.073 120.570 -0.137 0.000 2.569 251 I HA 0.401 4.570 4.170 -0.001 0.000 0.296 251 I C 0.121 176.214 176.117 -0.039 0.000 1.028 251 I CA -0.875 60.382 61.300 -0.072 0.000 1.082 251 I CB 2.620 40.554 38.000 -0.109 0.000 1.264 251 I HN 0.379 nan 8.210 nan 0.000 0.429 252 R N 4.890 125.401 120.500 0.018 0.000 2.860 252 R HA 0.325 4.665 4.340 -0.001 0.000 0.282 252 R C -2.513 173.823 176.300 0.061 0.000 1.408 252 R CA -1.665 54.446 56.100 0.018 0.000 1.636 252 R CB 0.209 30.523 30.300 0.023 0.000 1.187 252 R HN 0.279 nan 8.270 nan 0.000 0.611 253 P HA -0.115 nan 4.420 nan 0.000 0.257 253 P C -0.691 176.726 177.300 0.194 0.000 1.162 253 P CA 0.405 63.562 63.100 0.094 0.000 0.762 253 P CB 0.602 32.227 31.700 -0.126 0.000 0.753 254 V N 5.063 125.166 119.914 0.314 0.000 2.588 254 V HA 0.228 4.348 4.120 -0.001 0.000 0.304 254 V C 0.091 176.338 176.094 0.254 0.000 1.042 254 V CA -0.799 61.651 62.300 0.251 0.000 0.877 254 V CB 2.506 34.426 31.823 0.161 0.000 0.996 254 V HN 0.157 nan 8.190 nan 0.000 0.425 255 V N 4.914 124.924 119.914 0.161 0.000 2.406 255 V HA 0.704 4.823 4.120 -0.001 0.000 0.272 255 V C 0.303 176.366 176.094 -0.052 0.000 1.043 255 V CA 0.398 62.619 62.300 -0.132 0.000 0.915 255 V CB 1.178 32.727 31.823 -0.456 0.000 0.988 255 V HN 1.149 nan 8.190 nan 0.000 0.466 256 S N 3.395 119.037 115.700 -0.096 0.000 2.636 256 S HA 0.801 5.270 4.470 -0.001 0.000 0.268 256 S C -0.619 173.977 174.600 -0.006 0.000 1.159 256 S CA -0.324 57.895 58.200 0.031 0.000 0.815 256 S CB 2.377 65.673 63.200 0.161 0.000 1.130 256 S HN 0.873 nan 8.310 nan 0.000 0.471 257 T N -1.720 112.890 114.554 0.093 0.000 2.906 257 T HA 0.716 5.065 4.350 -0.001 0.000 0.295 257 T C 0.252 175.047 174.700 0.159 0.000 1.061 257 T CA -0.122 62.020 62.100 0.069 0.000 1.000 257 T CB 1.561 70.453 68.868 0.041 0.000 1.103 257 T HN 0.958 nan 8.240 nan 0.000 0.486 258 Q N -0.453 119.382 119.800 0.058 0.000 2.645 258 Q HA -0.210 4.130 4.340 -0.001 0.000 0.188 258 Q C -0.299 175.738 176.000 0.062 0.000 2.862 258 Q CA 1.679 57.494 55.803 0.020 0.000 0.227 258 Q CB -1.518 27.215 28.738 -0.008 0.000 0.207 258 Q HN 0.746 nan 8.270 nan 0.000 0.418 259 L N 1.537 122.761 121.223 0.002 0.000 2.334 259 L HA 0.573 4.912 4.340 -0.001 0.000 0.276 259 L C -0.188 176.673 176.870 -0.016 0.000 1.014 259 L CA -0.684 54.110 54.840 -0.077 0.000 0.815 259 L CB 1.336 43.142 42.059 -0.423 0.000 1.268 259 L HN 0.075 nan 8.230 nan 0.000 0.428 260 L N 4.270 125.492 121.223 -0.002 0.000 2.276 260 L HA 0.500 4.839 4.340 -0.001 0.000 0.286 260 L C -0.550 176.322 176.870 0.004 0.000 1.061 260 L CA -0.298 54.550 54.840 0.014 0.000 0.807 260 L CB 1.079 43.154 42.059 0.027 0.000 1.177 260 L HN 0.415 nan 8.230 nan 0.000 0.429 261 L N 4.109 125.341 121.223 0.015 0.000 2.334 261 L HA 0.468 4.807 4.340 -0.001 0.000 0.276 261 L C 0.059 176.947 176.870 0.030 0.000 1.014 261 L CA -0.883 53.952 54.840 -0.009 0.000 0.815 261 L CB 1.480 43.506 42.059 -0.056 0.000 1.268 261 L HN 0.624 nan 8.230 nan 0.000 0.428 262 N N 1.194 119.904 118.700 0.016 0.000 2.740 262 N HA -0.149 4.591 4.740 -0.001 0.000 0.248 262 N C -0.054 175.501 175.510 0.075 0.000 1.062 262 N CA 0.996 54.068 53.050 0.036 0.000 0.704 262 N CB -1.009 37.497 38.487 0.032 0.000 0.968 262 N HN 0.986 nan 8.380 nan 0.000 0.547 263 G N -1.485 107.365 108.800 0.083 0.000 2.671 263 G HA2 0.639 4.598 3.960 -0.001 0.000 0.275 263 G HA3 0.639 4.598 3.960 -0.001 0.000 0.275 263 G C -0.347 174.627 174.900 0.123 0.000 1.368 263 G CA -0.297 44.879 45.100 0.128 0.000 1.044 263 G HN 0.137 nan 8.290 nan 0.000 0.543 264 S N -0.654 115.139 115.700 0.155 0.000 2.554 264 S HA 0.492 4.961 4.470 -0.001 0.000 0.278 264 S C 0.034 174.682 174.600 0.080 0.000 1.242 264 S CA -0.377 57.890 58.200 0.112 0.000 1.051 264 S CB 1.041 64.296 63.200 0.092 0.000 0.986 264 S HN 0.347 nan 8.310 nan 0.000 0.502 265 L N 1.850 123.102 121.223 0.047 0.000 2.416 265 L HA 0.626 4.966 4.340 -0.001 0.000 0.262 265 L C 0.589 177.475 176.870 0.027 0.000 1.093 265 L CA -0.883 53.974 54.840 0.028 0.000 0.801 265 L CB 0.715 42.782 42.059 0.013 0.000 1.191 265 L HN 0.679 nan 8.230 nan 0.000 0.459 266 A N 0.706 123.534 122.820 0.012 0.000 2.354 266 A HA 0.227 4.547 4.320 -0.001 0.000 0.269 266 A C 0.722 178.308 177.584 0.003 0.000 1.109 266 A CA -0.286 51.758 52.037 0.013 0.000 0.800 266 A CB 0.467 19.461 19.000 -0.010 0.000 1.045 266 A HN 0.913 nan 8.150 nan 0.000 0.489 267 E N 0.614 120.818 120.200 0.006 0.000 2.072 267 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 267 E C 1.058 177.652 176.600 -0.009 0.000 0.982 267 E CA 1.234 57.631 56.400 -0.004 0.000 0.803 267 E CB 0.145 29.841 29.700 -0.007 0.000 0.755 267 E HN 0.783 nan 8.360 nan 0.000 0.453 268 E N 0.942 121.137 120.200 -0.008 0.000 3.145 268 E HA 0.107 4.456 4.350 -0.001 0.000 0.412 268 E C 0.560 177.147 176.600 -0.021 0.000 0.371 268 E CA 0.349 56.741 56.400 -0.014 0.000 2.392 268 E CB -0.345 29.348 29.700 -0.012 0.000 2.126 268 E HN 0.133 nan 8.360 nan 0.000 0.483 269 E N 0.280 120.464 120.200 -0.026 0.000 2.446 269 E HA 0.431 4.780 4.350 -0.001 0.000 0.251 269 E C 0.236 176.810 176.600 -0.043 0.000 1.087 269 E CA -0.767 55.611 56.400 -0.037 0.000 0.937 269 E CB 0.951 30.627 29.700 -0.040 0.000 1.254 269 E HN 0.128 nan 8.360 nan 0.000 0.479 270 I N 1.292 121.827 120.570 -0.058 0.000 2.752 270 I HA 0.012 4.181 4.170 -0.001 0.000 0.287 270 I C -0.388 175.693 176.117 -0.060 0.000 1.188 270 I CA 0.125 61.385 61.300 -0.067 0.000 1.427 270 I CB 0.382 38.327 38.000 -0.091 0.000 1.365 270 I HN 0.076 nan 8.210 nan 0.000 0.585 271 V N 6.830 126.708 119.914 -0.060 0.000 2.709 271 V HA 0.471 4.590 4.120 -0.001 0.000 0.308 271 V C -0.231 175.838 176.094 -0.042 0.000 1.062 271 V CA -0.648 61.618 62.300 -0.056 0.000 0.901 271 V CB 2.026 33.805 31.823 -0.073 0.000 1.003 271 V HN 0.557 nan 8.190 nan 0.000 0.425 272 I N 1.893 122.468 120.570 0.009 0.000 2.474 272 I HA 0.821 4.990 4.170 -0.001 0.000 0.294 272 I C -0.499 175.751 176.117 0.221 0.000 1.005 272 I CA -0.688 60.678 61.300 0.109 0.000 1.113 272 I CB 1.892 39.990 38.000 0.164 0.000 1.289 272 I HN 0.523 nan 8.210 nan 0.000 0.436 273 R N 3.572 124.191 120.500 0.199 0.000 2.744 273 R HA 0.748 5.088 4.340 -0.001 0.000 0.279 273 R C -1.118 175.244 176.300 0.103 0.000 0.977 273 R CA -0.937 55.288 56.100 0.210 0.000 0.906 273 R CB 2.287 32.627 30.300 0.066 0.000 1.197 273 R HN 0.815 nan 8.270 nan 0.000 0.463 274 S N -0.105 115.495 115.700 -0.167 0.000 2.537 274 S HA 0.068 4.537 4.470 -0.001 0.000 0.270 274 S C 0.327 174.396 174.600 -0.885 0.000 1.142 274 S CA -0.717 57.047 58.200 -0.727 0.000 0.870 274 S CB 1.991 64.252 63.200 -1.565 0.000 1.112 274 S HN 0.833 nan 8.310 nan 0.000 0.466 275 E N 2.122 121.264 120.200 -1.763 0.000 2.204 275 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 275 E C 0.035 176.198 176.600 -0.728 0.000 0.990 275 E CA 0.871 56.226 56.400 -1.742 0.000 0.821 275 E CB 0.123 28.818 29.700 -1.676 0.000 0.750 275 E HN 0.470 nan 8.360 nan 0.000 0.477 276 N N -1.213 117.122 118.700 -0.609 0.000 2.976 276 N HA 0.010 4.750 4.740 -0.001 0.000 0.249 276 N C -0.826 174.539 175.510 -0.241 0.000 1.258 276 N CA -0.324 52.545 53.050 -0.302 0.000 0.864 276 N CB -0.274 38.086 38.487 -0.211 0.000 1.551 276 N HN -0.052 nan 8.380 nan 0.000 0.607 277 F N 0.814 120.716 119.950 -0.080 0.000 2.216 277 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 277 F C 2.254 178.132 175.800 0.131 0.000 1.085 277 F CA 1.431 59.447 58.000 0.027 0.000 1.326 277 F CB 0.060 38.969 39.000 -0.153 0.000 1.027 277 F HN 0.408 nan 8.300 nan 0.000 0.497 278 T N -1.077 113.606 114.554 0.216 0.000 2.788 278 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 278 T C 1.039 175.799 174.700 0.100 0.000 1.044 278 T CA 0.871 63.070 62.100 0.164 0.000 1.139 278 T CB -0.468 68.450 68.868 0.083 0.000 0.867 278 T HN 0.006 nan 8.240 nan 0.000 0.454 279 N N 2.728 121.448 118.700 0.032 0.000 2.420 279 N HA 0.007 4.747 4.740 -0.001 0.000 0.262 279 N C 0.831 176.333 175.510 -0.013 0.000 1.144 279 N CA -0.204 52.836 53.050 -0.016 0.000 0.952 279 N CB 0.417 38.862 38.487 -0.069 0.000 1.081 279 N HN 0.363 nan 8.380 nan 0.000 0.480 280 N N 3.089 121.781 118.700 -0.013 0.000 2.515 280 N HA -0.089 4.651 4.740 -0.001 0.000 0.185 280 N C 0.676 176.159 175.510 -0.045 0.000 1.109 280 N CA 0.264 53.297 53.050 -0.028 0.000 0.903 280 N CB 0.045 38.498 38.487 -0.057 0.000 0.969 280 N HN 0.416 nan 8.380 nan 0.000 0.450 281 A N 0.125 122.912 122.820 -0.055 0.000 2.275 281 A HA 0.113 4.432 4.320 -0.001 0.000 0.212 281 A C 0.542 178.074 177.584 -0.087 0.000 1.201 281 A CA 0.066 52.067 52.037 -0.061 0.000 0.843 281 A CB 0.099 19.066 19.000 -0.055 0.000 0.873 281 A HN -0.016 nan 8.150 nan 0.000 0.492 282 K N 1.569 121.896 120.400 -0.122 0.000 2.211 282 K HA 0.353 4.673 4.320 -0.001 0.000 0.275 282 K C -0.440 176.057 176.600 -0.172 0.000 1.024 282 K CA -0.099 56.066 56.287 -0.205 0.000 0.887 282 K CB 1.057 33.359 32.500 -0.331 0.000 1.084 282 K HN 0.159 nan 8.250 nan 0.000 0.463 283 T N 3.092 117.561 114.554 -0.142 0.000 2.926 283 T HA 0.241 4.591 4.350 -0.001 0.000 0.307 283 T C 0.844 175.501 174.700 -0.071 0.000 1.059 283 T CA -0.061 62.006 62.100 -0.055 0.000 1.122 283 T CB 0.411 69.277 68.868 -0.004 0.000 0.972 283 T HN 0.315 nan 8.240 nan 0.000 0.545 284 I N 3.133 123.717 120.570 0.024 0.000 2.330 284 I HA 0.350 4.519 4.170 -0.001 0.000 0.289 284 I C -0.052 176.129 176.117 0.106 0.000 1.001 284 I CA -0.560 60.770 61.300 0.051 0.000 1.193 284 I CB 0.959 39.077 38.000 0.196 0.000 1.345 284 I HN 0.452 nan 8.210 nan 0.000 0.461 285 I N 7.108 127.750 120.570 0.121 0.000 2.325 285 I HA 0.240 4.410 4.170 -0.001 0.000 0.291 285 I C -0.253 175.898 176.117 0.056 0.000 1.019 285 I CA -0.615 60.737 61.300 0.087 0.000 1.302 285 I CB 1.255 39.298 38.000 0.073 0.000 1.401 285 I HN 0.199 nan 8.210 nan 0.000 0.485 286 V N 6.694 126.633 119.914 0.043 0.000 2.394 286 V HA 0.230 4.350 4.120 -0.001 0.000 0.282 286 V C 0.046 176.129 176.094 -0.019 0.000 1.031 286 V CA -0.535 61.773 62.300 0.012 0.000 0.881 286 V CB 1.424 33.252 31.823 0.010 0.000 0.982 286 V HN 0.736 nan 8.190 nan 0.000 0.451 287 Q N 5.178 124.948 119.800 -0.049 0.000 2.394 287 Q HA 0.504 4.844 4.340 -0.001 0.000 0.259 287 Q C -0.918 175.053 176.000 -0.049 0.000 1.021 287 Q CA -0.545 55.227 55.803 -0.052 0.000 0.805 287 Q CB 1.075 29.753 28.738 -0.099 0.000 1.226 287 Q HN 0.713 nan 8.270 nan 0.000 0.476 288 L N 2.952 124.151 121.223 -0.040 0.000 2.473 288 L HA 0.109 4.448 4.340 -0.001 0.000 0.268 288 L C 1.276 178.123 176.870 -0.038 0.000 1.215 288 L CA -0.216 54.591 54.840 -0.055 0.000 0.823 288 L CB 0.289 42.318 42.059 -0.051 0.000 1.099 288 L HN 0.787 nan 8.230 nan 0.000 0.483 289 N N 0.209 118.881 118.700 -0.046 0.000 2.187 289 N HA 0.052 4.791 4.740 -0.001 0.000 0.212 289 N C -0.344 175.149 175.510 -0.029 0.000 1.152 289 N CA -0.084 52.947 53.050 -0.032 0.000 0.872 289 N CB 0.906 39.371 38.487 -0.036 0.000 1.025 289 N HN 0.691 nan 8.380 nan 0.000 0.514 290 E N 0.924 121.103 120.200 -0.035 0.000 2.367 290 E HA 0.170 4.520 4.350 -0.001 0.000 0.292 290 E C -1.118 175.468 176.600 -0.024 0.000 0.900 290 E CA -0.363 56.020 56.400 -0.029 0.000 0.807 290 E CB 1.274 30.950 29.700 -0.041 0.000 1.337 290 E HN 0.244 nan 8.360 nan 0.000 0.394 291 S N 1.260 116.954 115.700 -0.010 0.000 2.593 291 S HA 0.431 4.900 4.470 -0.001 0.000 0.269 291 S C 0.083 174.685 174.600 0.004 0.000 1.334 291 S CA -0.660 57.539 58.200 -0.001 0.000 1.015 291 S CB 1.355 64.554 63.200 -0.001 0.000 0.912 291 S HN 0.246 nan 8.310 nan 0.000 0.541 292 V N 2.102 122.028 119.914 0.018 0.000 2.443 292 V HA 0.304 4.424 4.120 -0.001 0.000 0.293 292 V C -0.164 175.922 176.094 -0.014 0.000 1.021 292 V CA -0.957 61.362 62.300 0.032 0.000 0.848 292 V CB 1.357 33.257 31.823 0.129 0.000 0.998 292 V HN 0.834 nan 8.190 nan 0.000 0.424 293 V N 6.219 126.120 119.914 -0.023 0.000 2.585 293 V HA 0.276 4.396 4.120 -0.001 0.000 0.296 293 V C 0.065 176.114 176.094 -0.074 0.000 1.035 293 V CA 0.229 62.501 62.300 -0.047 0.000 1.084 293 V CB 1.250 33.053 31.823 -0.033 0.000 0.953 293 V HN 0.771 nan 8.190 nan 0.000 0.483 294 I N 5.287 125.792 120.570 -0.110 0.000 2.439 294 I HA 0.508 4.678 4.170 -0.001 0.000 0.285 294 I C -0.820 175.220 176.117 -0.128 0.000 1.021 294 I CA -0.408 60.807 61.300 -0.142 0.000 1.091 294 I CB 1.295 39.163 38.000 -0.221 0.000 1.242 294 I HN 0.550 nan 8.210 nan 0.000 0.439 295 N N 6.680 125.325 118.700 -0.092 0.000 2.392 295 N HA 0.419 5.158 4.740 -0.001 0.000 0.283 295 N C -1.457 174.008 175.510 -0.075 0.000 1.003 295 N CA -0.319 52.685 53.050 -0.078 0.000 0.892 295 N CB 1.989 40.446 38.487 -0.050 0.000 1.193 295 N HN 0.481 nan 8.380 nan 0.000 0.487 296 c N 1.002 119.556 118.600 -0.076 0.000 2.251 296 c HA 0.275 4.845 4.570 -0.001 0.000 0.323 296 c C 1.874 175.939 174.090 -0.042 0.000 1.241 296 c CA -0.718 55.583 56.329 -0.047 0.000 1.601 296 c CB 0.102 42.611 42.510 -0.001 0.000 2.251 296 c HN 0.737 nan 8.230 nan 0.000 0.488 297 T N 1.363 115.832 114.554 -0.143 0.000 3.194 297 T HA 0.165 4.514 4.350 -0.001 0.000 0.251 297 T C 1.696 176.368 174.700 -0.046 0.000 1.132 297 T CA 1.372 63.404 62.100 -0.112 0.000 1.028 297 T CB -0.601 68.156 68.868 -0.185 0.000 0.976 297 T HN 1.283 nan 8.240 nan 0.000 0.535 298 G N 0.828 109.654 108.800 0.044 0.000 2.249 298 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.269 298 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.269 298 G C 0.540 175.473 174.900 0.055 0.000 0.979 298 G CA 0.580 45.772 45.100 0.154 0.000 0.644 298 G HN 1.074 nan 8.290 nan 0.000 0.546 330 H N -1.866 117.282 119.070 0.130 0.000 3.094 330 H HA 0.531 5.086 4.556 -0.001 0.000 0.335 330 H C -1.535 173.862 175.328 0.115 0.000 1.254 330 H CA -0.802 55.315 56.048 0.116 0.000 1.240 330 H CB 0.584 30.391 29.762 0.076 0.000 1.936 330 H HN 0.080 nan 8.280 nan 0.000 0.536 331 c N 2.193 120.864 118.600 0.117 0.000 2.493 331 c HA 0.542 5.111 4.570 -0.001 0.000 0.326 331 c C -0.056 174.060 174.090 0.044 0.000 1.200 331 c CA -0.683 55.664 56.329 0.029 0.000 1.739 331 c CB 1.013 43.542 42.510 0.031 0.000 2.300 331 c HN 0.708 nan 8.230 nan 0.000 0.500 332 N N 1.692 120.397 118.700 0.008 0.000 2.314 332 N HA 0.810 5.550 4.740 -0.001 0.000 0.304 332 N C -1.411 174.074 175.510 -0.042 0.000 1.073 332 N CA -0.420 52.638 53.050 0.013 0.000 0.822 332 N CB 1.944 40.459 38.487 0.048 0.000 1.280 332 N HN 0.355 nan 8.380 nan 0.000 0.489 333 L N -0.165 121.025 121.223 -0.054 0.000 2.393 333 L HA 0.422 4.761 4.340 -0.001 0.000 0.260 333 L C 0.573 177.432 176.870 -0.018 0.000 1.002 333 L CA -0.819 53.979 54.840 -0.070 0.000 0.818 333 L CB 1.229 43.189 42.059 -0.164 0.000 1.369 333 L HN 0.401 nan 8.230 nan 0.000 0.412 334 S N 0.520 116.225 115.700 0.010 0.000 2.549 334 S HA 0.102 4.572 4.470 -0.001 0.000 0.286 334 S C 1.091 175.730 174.600 0.065 0.000 1.314 334 S CA 0.037 58.257 58.200 0.033 0.000 1.062 334 S CB 0.405 63.625 63.200 0.034 0.000 0.865 334 S HN 0.755 nan 8.310 nan 0.000 0.498 335 K N 2.367 122.804 120.400 0.061 0.000 2.044 335 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 335 K C 2.167 178.825 176.600 0.097 0.000 1.049 335 K CA 1.665 58.004 56.287 0.088 0.000 0.945 335 K CB -0.642 31.898 32.500 0.067 0.000 0.724 335 K HN 0.862 nan 8.250 nan 0.000 0.440 336 T N -1.263 113.328 114.554 0.062 0.000 2.904 336 T HA -0.175 4.175 4.350 -0.001 0.000 0.267 336 T C 1.967 176.680 174.700 0.022 0.000 1.059 336 T CA 1.227 63.353 62.100 0.043 0.000 1.137 336 T CB -0.125 68.761 68.868 0.030 0.000 0.879 336 T HN 0.362 nan 8.240 nan 0.000 0.467 337 Q N -0.685 119.135 119.800 0.034 0.000 2.119 337 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 337 Q C 2.126 178.128 176.000 0.003 0.000 0.972 337 Q CA 1.281 57.091 55.803 0.012 0.000 0.847 337 Q CB -0.365 28.391 28.738 0.030 0.000 0.903 337 Q HN 0.810 nan 8.270 nan 0.000 0.433 338 W N 1.261 122.486 121.300 -0.125 0.000 2.418 338 W HA -0.123 4.536 4.660 -0.001 0.000 0.292 338 W C 1.525 177.905 176.519 -0.231 0.000 1.213 338 W CA 1.460 58.689 57.345 -0.194 0.000 1.283 338 W CB 0.102 29.443 29.460 -0.198 0.000 1.119 338 W HN 0.328 nan 8.180 nan 0.000 0.542 339 E N 0.464 120.575 120.200 -0.149 0.000 2.110 339 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 339 E C 1.787 178.216 176.600 -0.286 0.000 0.988 339 E CA 1.282 57.566 56.400 -0.193 0.000 0.804 339 E CB -0.206 29.521 29.700 0.045 0.000 0.745 339 E HN 0.134 nan 8.360 nan 0.000 0.458 340 N N -0.119 118.455 118.700 -0.210 0.000 2.244 340 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 340 N C 1.728 177.035 175.510 -0.339 0.000 1.016 340 N CA 1.460 54.394 53.050 -0.194 0.000 0.866 340 N CB -0.460 37.955 38.487 -0.120 0.000 0.980 340 N HN 0.143 nan 8.380 nan 0.000 0.430 341 T N 2.000 116.252 114.554 -0.503 0.000 2.701 341 T HA 0.014 4.364 4.350 -0.001 0.000 0.263 341 T C 2.167 176.365 174.700 -0.836 0.000 1.040 341 T CA 0.621 62.327 62.100 -0.656 0.000 1.147 341 T CB -0.291 68.057 68.868 -0.868 0.000 0.865 341 T HN 0.125 nan 8.240 nan 0.000 0.426 342 L N 0.793 121.304 121.223 -1.186 0.000 2.042 342 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 342 L C 2.789 179.033 176.870 -1.044 0.000 1.076 342 L CA 1.532 55.548 54.840 -1.373 0.000 0.749 342 L CB -0.572 40.397 42.059 -1.816 0.000 0.893 342 L HN 0.398 nan 8.230 nan 0.000 0.432 343 E N -0.231 119.508 120.200 -0.768 0.000 2.033 343 E HA -0.277 4.073 4.350 -0.001 0.000 0.199 343 E C 2.258 178.738 176.600 -0.200 0.000 1.011 343 E CA 1.452 57.673 56.400 -0.298 0.000 0.815 343 E CB 0.084 29.741 29.700 -0.073 0.000 0.755 343 E HN 0.408 nan 8.360 nan 0.000 0.451 344 Q N 0.171 119.832 119.800 -0.231 0.000 2.119 344 Q HA -0.106 4.233 4.340 -0.001 0.000 0.201 344 Q C 2.365 178.263 176.000 -0.170 0.000 0.972 344 Q CA 0.962 56.666 55.803 -0.163 0.000 0.847 344 Q CB -0.190 28.450 28.738 -0.164 0.000 0.903 344 Q HN 0.487 nan 8.270 nan 0.000 0.433 345 I N 0.560 120.978 120.570 -0.253 0.000 2.179 345 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 345 I C 2.313 178.368 176.117 -0.105 0.000 1.088 345 I CA 1.055 62.238 61.300 -0.195 0.000 1.357 345 I CB -0.470 37.362 38.000 -0.280 0.000 1.051 345 I HN 0.068 nan 8.210 nan 0.000 0.409 346 A N 0.981 123.755 122.820 -0.076 0.000 1.940 346 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 346 A C 2.299 179.885 177.584 0.004 0.000 1.176 346 A CA 1.644 53.683 52.037 0.003 0.000 0.631 346 A CB -0.870 18.205 19.000 0.126 0.000 0.814 346 A HN 0.402 nan 8.150 nan 0.000 0.446 347 I N -0.742 119.824 120.570 -0.007 0.000 2.226 347 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 347 I C 2.302 178.402 176.117 -0.029 0.000 1.100 347 I CA 1.233 62.532 61.300 -0.002 0.000 1.374 347 I CB -0.140 37.852 38.000 -0.012 0.000 1.057 347 I HN 0.148 nan 8.210 nan 0.000 0.413 348 K N 0.569 120.934 120.400 -0.058 0.000 2.147 348 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 348 K C 2.040 178.590 176.600 -0.082 0.000 1.049 348 K CA 1.236 57.477 56.287 -0.075 0.000 0.936 348 K CB -0.400 32.051 32.500 -0.082 0.000 0.722 348 K HN 0.358 nan 8.250 nan 0.000 0.446 349 L N 0.515 121.701 121.223 -0.060 0.000 2.109 349 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 349 L C 2.339 179.283 176.870 0.125 0.000 1.086 349 L CA 1.140 55.989 54.840 0.015 0.000 0.760 349 L CB -0.248 41.721 42.059 -0.151 0.000 0.910 349 L HN 0.101 nan 8.230 nan 0.000 0.437 350 K N 0.204 120.643 120.400 0.065 0.000 2.057 350 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 350 K C 1.930 178.539 176.600 0.016 0.000 1.049 350 K CA 1.398 57.732 56.287 0.079 0.000 0.931 350 K CB -0.074 32.457 32.500 0.052 0.000 0.714 350 K HN 0.298 nan 8.250 nan 0.000 0.440 351 E N 0.164 120.339 120.200 -0.041 0.000 2.331 351 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 351 E C 1.814 178.309 176.600 -0.175 0.000 1.008 351 E CA 0.935 57.282 56.400 -0.090 0.000 0.843 351 E CB 0.136 29.779 29.700 -0.095 0.000 0.761 351 E HN 0.167 nan 8.360 nan 0.000 0.507 352 Q N -1.176 118.469 119.800 -0.259 0.000 2.350 352 Q HA 0.082 4.422 4.340 -0.001 0.000 0.225 352 Q C 0.683 176.283 176.000 -0.668 0.000 0.878 352 Q CA 0.626 56.083 55.803 -0.576 0.000 0.935 352 Q CB 0.397 28.555 28.738 -0.967 0.000 1.099 352 Q HN 0.207 nan 8.270 nan 0.000 0.527 353 F N -1.369 118.515 119.950 -0.109 0.000 2.789 353 F HA 0.592 5.118 4.527 -0.001 0.000 0.320 353 F C 0.646 176.433 175.800 -0.023 0.000 1.079 353 F CA 0.308 58.285 58.000 -0.039 0.000 1.205 353 F CB 1.957 40.978 39.000 0.035 0.000 1.046 353 F HN 0.029 nan 8.300 nan 0.000 0.586 354 G N 0.466 109.344 108.800 0.130 0.000 2.301 354 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.290 354 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.290 354 G C -0.731 174.206 174.900 0.062 0.000 1.669 354 G CA -0.833 44.313 45.100 0.076 0.000 0.945 354 G HN -0.079 nan 8.290 nan 0.000 0.710 355 N N 0.081 118.800 118.700 0.032 0.000 2.416 355 N HA 0.002 4.742 4.740 -0.001 0.000 0.177 355 N C 1.797 177.324 175.510 0.028 0.000 1.036 355 N CA 0.691 53.757 53.050 0.026 0.000 0.901 355 N CB 0.191 38.685 38.487 0.012 0.000 0.976 355 N HN 0.440 nan 8.380 nan 0.000 0.444 356 N N 0.197 118.913 118.700 0.027 0.000 2.353 356 N HA 0.029 4.768 4.740 -0.001 0.000 0.185 356 N C -0.339 175.184 175.510 0.023 0.000 1.098 356 N CA 0.284 53.346 53.050 0.020 0.000 0.872 356 N CB 0.519 39.014 38.487 0.013 0.000 0.970 356 N HN 0.257 nan 8.380 nan 0.000 0.467 357 K N 1.375 121.797 120.400 0.037 0.000 2.295 357 K HA 0.112 4.431 4.320 -0.001 0.000 0.270 357 K C 0.333 176.954 176.600 0.035 0.000 1.011 357 K CA 0.059 56.366 56.287 0.034 0.000 0.953 357 K CB 0.672 33.205 32.500 0.055 0.000 0.956 357 K HN 0.042 nan 8.250 nan 0.000 0.477 358 T N 0.149 114.713 114.554 0.016 0.000 2.806 358 T HA 0.394 4.744 4.350 -0.001 0.000 0.290 358 T C 0.264 174.985 174.700 0.035 0.000 0.966 358 T CA -0.950 61.159 62.100 0.016 0.000 1.060 358 T CB 0.602 69.462 68.868 -0.013 0.000 0.927 358 T HN 0.197 nan 8.240 nan 0.000 0.485 359 I N 3.359 123.975 120.570 0.076 0.000 2.385 359 I HA 0.501 4.671 4.170 -0.001 0.000 0.294 359 I C 0.088 176.261 176.117 0.093 0.000 0.988 359 I CA -1.263 60.097 61.300 0.100 0.000 1.265 359 I CB 1.018 39.088 38.000 0.117 0.000 1.388 359 I HN 0.746 nan 8.210 nan 0.000 0.480 360 I N 5.687 126.263 120.570 0.009 0.000 2.607 360 I HA 0.321 4.491 4.170 -0.001 0.000 0.290 360 I C -1.118 174.988 176.117 -0.017 0.000 1.129 360 I CA -0.426 60.911 61.300 0.061 0.000 1.042 360 I CB 2.373 40.398 38.000 0.041 0.000 1.242 360 I HN 0.246 nan 8.210 nan 0.000 0.421 361 F N 4.712 124.913 119.950 0.418 0.000 2.420 361 F HA 0.487 5.013 4.527 -0.001 0.000 0.342 361 F C 0.426 176.426 175.800 0.332 0.000 1.113 361 F CA -0.436 57.801 58.000 0.396 0.000 1.059 361 F CB 1.192 40.419 39.000 0.379 0.000 1.128 361 F HN 0.378 nan 8.300 nan 0.000 0.475 362 N N 3.120 122.083 118.700 0.438 0.000 2.265 362 N HA 0.472 5.212 4.740 -0.001 0.000 0.300 362 N C -2.811 172.870 175.510 0.285 0.000 1.148 362 N CA -1.949 51.282 53.050 0.301 0.000 0.772 362 N CB 2.488 41.076 38.487 0.168 0.000 1.434 362 N HN 0.120 nan 8.380 nan 0.000 0.481 363 P HA 0.025 nan 4.420 nan 0.000 0.271 363 P C -0.085 177.253 177.300 0.062 0.000 1.244 363 P CA -0.096 63.096 63.100 0.154 0.000 0.793 363 P CB 0.476 32.267 31.700 0.152 0.000 0.984 364 S N 0.018 115.719 115.700 0.001 0.000 2.563 364 S HA -0.007 4.462 4.470 -0.001 0.000 0.284 364 S C 1.150 175.761 174.600 0.017 0.000 1.331 364 S CA 0.102 58.295 58.200 -0.012 0.000 1.047 364 S CB -0.416 62.771 63.200 -0.022 0.000 0.859 364 S HN 0.305 nan 8.310 nan 0.000 0.514 365 S N 2.642 118.348 115.700 0.010 0.000 2.603 365 S HA 0.381 4.851 4.470 -0.001 0.000 0.220 365 S C 0.769 175.378 174.600 0.015 0.000 0.967 365 S CA 0.416 58.623 58.200 0.013 0.000 0.920 365 S CB -0.559 62.643 63.200 0.002 0.000 0.773 365 S HN 1.290 nan 8.310 nan 0.000 0.529 366 G N -0.788 108.022 108.800 0.017 0.000 2.381 366 G HA2 0.461 4.420 3.960 -0.001 0.000 0.672 366 G HA3 0.461 4.420 3.960 -0.001 0.000 0.672 366 G C -0.324 174.589 174.900 0.022 0.000 1.324 366 G CA -0.536 44.578 45.100 0.022 0.000 0.975 366 G HN 0.983 nan 8.290 nan 0.000 0.593 367 G N -0.619 108.198 108.800 0.028 0.000 2.278 367 G HA2 0.482 4.442 3.960 -0.001 0.000 0.265 367 G HA3 0.482 4.442 3.960 -0.001 0.000 0.265 367 G C -1.019 173.907 174.900 0.043 0.000 1.329 367 G CA 0.323 45.442 45.100 0.030 0.000 1.017 367 G HN 1.204 nan 8.290 nan 0.000 0.472 368 D N 1.173 121.603 120.400 0.051 0.000 2.400 368 D HA 0.337 4.977 4.640 -0.001 0.000 0.238 368 D C -1.155 175.204 176.300 0.098 0.000 1.157 368 D CA -0.882 53.159 54.000 0.070 0.000 0.889 368 D CB 0.903 41.749 40.800 0.077 0.000 1.199 368 D HN 0.031 nan 8.370 nan 0.000 0.436 369 P HA -0.136 nan 4.420 nan 0.000 0.218 369 P C 0.760 178.232 177.300 0.286 0.000 1.148 369 P CA 1.255 64.468 63.100 0.189 0.000 0.822 369 P CB 0.312 32.101 31.700 0.149 0.000 0.784 370 E N -1.220 119.149 120.200 0.282 0.000 2.150 370 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 370 E C 1.801 178.448 176.600 0.078 0.000 0.985 370 E CA 0.847 57.331 56.400 0.141 0.000 0.814 370 E CB -0.623 29.144 29.700 0.113 0.000 0.752 370 E HN 0.199 nan 8.360 nan 0.000 0.466 371 I N -0.338 120.284 120.570 0.086 0.000 2.585 371 I HA -0.085 4.084 4.170 -0.001 0.000 0.254 371 I C 1.972 178.116 176.117 0.045 0.000 1.129 371 I CA 0.622 61.952 61.300 0.051 0.000 1.455 371 I CB -0.591 37.434 38.000 0.042 0.000 1.111 371 I HN -0.007 nan 8.210 nan 0.000 0.433 372 V N 0.773 120.728 119.914 0.070 0.000 2.453 372 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 372 V C 1.445 177.588 176.094 0.082 0.000 1.048 372 V CA 1.644 63.982 62.300 0.063 0.000 1.049 372 V CB -0.784 31.084 31.823 0.075 0.000 0.672 372 V HN 0.567 nan 8.190 nan 0.000 0.457 373 T N -2.500 112.131 114.554 0.127 0.000 2.937 373 T HA 0.404 4.753 4.350 -0.001 0.000 0.283 373 T C -0.317 174.488 174.700 0.174 0.000 1.012 373 T CA -0.549 61.650 62.100 0.166 0.000 0.997 373 T CB 1.461 70.466 68.868 0.228 0.000 1.136 373 T HN 0.329 nan 8.240 nan 0.000 0.551 374 H N 1.192 120.337 119.070 0.126 0.000 2.846 374 H HA 0.526 5.081 4.556 -0.001 0.000 0.278 374 H C -0.136 175.321 175.328 0.214 0.000 1.117 374 H CA -0.524 55.602 56.048 0.130 0.000 1.406 374 H CB -0.293 29.540 29.762 0.118 0.000 1.445 374 H HN 0.771 nan 8.280 nan 0.000 0.469 375 S N 5.135 120.784 115.700 -0.087 0.000 2.537 375 S HA 0.756 5.225 4.470 -0.001 0.000 0.301 375 S C -0.861 173.683 174.600 -0.094 0.000 1.092 375 S CA -0.678 57.353 58.200 -0.281 0.000 1.048 375 S CB 1.237 64.129 63.200 -0.513 0.000 1.053 375 S HN 0.583 nan 8.310 nan 0.000 0.501 376 F N -1.027 118.733 119.950 -0.318 0.000 2.719 376 F HA 0.582 5.109 4.527 -0.001 0.000 0.309 376 F C -1.292 174.467 175.800 -0.069 0.000 1.138 376 F CA -1.206 56.684 58.000 -0.183 0.000 0.943 376 F CB 1.045 39.900 39.000 -0.242 0.000 1.304 376 F HN 0.621 nan 8.300 nan 0.000 0.445 377 N N 1.293 119.980 118.700 -0.022 0.000 2.408 377 N HA 0.485 5.224 4.740 -0.001 0.000 0.280 377 N C -1.920 173.565 175.510 -0.042 0.000 1.002 377 N CA -0.061 52.885 53.050 -0.172 0.000 0.907 377 N CB 1.880 40.266 38.487 -0.169 0.000 1.161 377 N HN 0.916 nan 8.380 nan 0.000 0.488 378 c N 2.518 121.087 118.600 -0.052 0.000 2.397 378 c HA 0.632 5.202 4.570 -0.001 0.000 0.325 378 c C 1.153 175.253 174.090 0.017 0.000 1.201 378 c CA 0.552 56.878 56.329 -0.005 0.000 1.377 378 c CB -0.362 42.099 42.510 -0.082 0.000 2.038 378 c HN 0.946 nan 8.230 nan 0.000 0.457 379 G N 3.761 112.536 108.800 -0.041 0.000 2.225 379 G HA2 0.094 4.054 3.960 -0.001 0.000 0.267 379 G HA3 0.094 4.054 3.960 -0.001 0.000 0.267 379 G C 1.247 176.081 174.900 -0.110 0.000 1.024 379 G CA 1.255 46.325 45.100 -0.050 0.000 0.784 379 G HN 2.680 nan 8.290 nan 0.000 0.507 380 G N -1.884 106.783 108.800 -0.223 0.000 2.179 380 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.260 380 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.260 380 G C 0.102 174.772 174.900 -0.383 0.000 0.977 380 G CA 0.904 45.792 45.100 -0.354 0.000 0.641 380 G HN 0.945 nan 8.290 nan 0.000 0.533 381 E N -0.422 119.633 120.200 -0.242 0.000 2.242 381 E HA 0.603 4.953 4.350 -0.001 0.000 0.275 381 E C -0.513 175.913 176.600 -0.289 0.000 1.002 381 E CA -0.811 55.464 56.400 -0.208 0.000 0.841 381 E CB 0.746 30.366 29.700 -0.134 0.000 1.109 381 E HN 0.153 nan 8.360 nan 0.000 0.394 382 F N 2.220 122.107 119.950 -0.106 0.000 2.350 382 F HA 0.280 4.806 4.527 -0.001 0.000 0.365 382 F C 0.048 175.775 175.800 -0.123 0.000 1.122 382 F CA -0.471 57.489 58.000 -0.066 0.000 1.139 382 F CB 0.262 39.294 39.000 0.053 0.000 1.220 382 F HN 0.250 nan 8.300 nan 0.000 0.499 383 F N 2.617 122.309 119.950 -0.430 0.000 2.397 383 F HA 0.471 4.998 4.527 -0.001 0.000 0.331 383 F C -0.671 174.867 175.800 -0.437 0.000 1.090 383 F CA -1.115 56.597 58.000 -0.479 0.000 1.065 383 F CB 0.969 39.284 39.000 -1.142 0.000 1.184 383 F HN 0.223 nan 8.300 nan 0.000 0.499 384 Y N 1.376 121.684 120.300 0.014 0.000 2.327 384 Y HA 0.473 5.022 4.550 -0.001 0.000 0.325 384 Y C -0.581 175.403 175.900 0.141 0.000 0.999 384 Y CA -1.106 57.033 58.100 0.064 0.000 1.195 384 Y CB 1.542 40.029 38.460 0.046 0.000 1.132 384 Y HN 0.475 nan 8.280 nan 0.000 0.455 385 c N 3.102 121.880 118.600 0.296 0.000 2.417 385 c HA 0.369 4.938 4.570 -0.001 0.000 0.324 385 c C 0.230 174.469 174.090 0.249 0.000 1.240 385 c CA -1.216 55.288 56.329 0.293 0.000 1.632 385 c CB 1.125 43.843 42.510 0.348 0.000 2.241 385 c HN 0.794 nan 8.230 nan 0.000 0.499 386 N N 1.484 120.305 118.700 0.202 0.000 2.452 386 N HA 0.038 4.778 4.740 -0.001 0.000 0.266 386 N C 0.512 176.124 175.510 0.170 0.000 1.175 386 N CA 0.323 53.474 53.050 0.169 0.000 0.945 386 N CB 0.934 39.502 38.487 0.135 0.000 1.063 386 N HN 0.856 nan 8.380 nan 0.000 0.472 387 S N 1.262 117.077 115.700 0.192 0.000 2.624 387 S HA 0.105 4.575 4.470 -0.001 0.000 0.246 387 S C 1.103 175.872 174.600 0.281 0.000 1.072 387 S CA -0.559 57.776 58.200 0.225 0.000 1.045 387 S CB 0.162 63.552 63.200 0.317 0.000 0.851 387 S HN 0.469 nan 8.310 nan 0.000 0.480 388 T N 2.976 117.651 114.554 0.202 0.000 2.737 388 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 388 T C 1.784 176.602 174.700 0.196 0.000 1.038 388 T CA 1.564 63.788 62.100 0.205 0.000 1.144 388 T CB -0.282 68.674 68.868 0.147 0.000 0.866 388 T HN 0.568 nan 8.240 nan 0.000 0.434 389 Q N 0.429 120.308 119.800 0.131 0.000 2.291 389 Q HA 0.040 4.379 4.340 -0.001 0.000 0.206 389 Q C 2.111 178.159 176.000 0.081 0.000 0.976 389 Q CA 0.889 56.752 55.803 0.100 0.000 0.875 389 Q CB -0.320 28.451 28.738 0.055 0.000 0.927 389 Q HN 0.485 nan 8.270 nan 0.000 0.450 390 L N -1.388 119.849 121.223 0.024 0.000 2.307 390 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 390 L C 0.572 177.326 176.870 -0.193 0.000 1.099 390 L CA 0.357 55.091 54.840 -0.177 0.000 0.816 390 L CB 0.261 41.979 42.059 -0.569 0.000 0.952 390 L HN 0.136 nan 8.230 nan 0.000 0.455 391 F N -0.547 119.520 119.950 0.194 0.000 2.928 391 F HA 0.227 4.754 4.527 -0.001 0.000 0.337 391 F C 0.159 176.139 175.800 0.300 0.000 1.259 391 F CA -0.180 57.968 58.000 0.247 0.000 1.267 391 F CB 0.506 39.638 39.000 0.219 0.000 0.986 391 F HN -0.262 nan 8.300 nan 0.000 0.507 392 T N -0.026 114.759 114.554 0.385 0.000 2.991 392 T HA 0.298 4.647 4.350 -0.001 0.000 0.347 392 T C -1.453 173.501 174.700 0.422 0.000 1.122 392 T CA -0.496 61.814 62.100 0.349 0.000 1.062 392 T CB 0.700 69.713 68.868 0.241 0.000 1.043 392 T HN 0.369 nan 8.240 nan 0.000 0.491 393 W N 3.901 125.345 121.300 0.240 0.000 3.074 393 W HA 0.609 5.268 4.660 -0.001 0.000 0.332 393 W C -1.959 174.675 176.519 0.192 0.000 1.253 393 W CA -0.569 56.903 57.345 0.212 0.000 1.180 393 W CB 1.358 30.980 29.460 0.269 0.000 1.445 393 W HN 0.553 nan 8.180 nan 0.000 0.573 394 N N 2.664 121.063 118.700 -0.501 0.000 2.431 394 N HA 0.154 4.893 4.740 -0.001 0.000 0.275 394 N C -0.923 173.929 175.510 -1.096 0.000 1.091 394 N CA -0.548 52.188 53.050 -0.523 0.000 0.922 394 N CB 1.438 39.784 38.487 -0.235 0.000 1.666 394 N HN 0.448 nan 8.380 nan 0.000 0.484 413 N N -0.325 118.391 118.700 0.027 0.000 2.477 413 N HA 0.546 5.285 4.740 -0.001 0.000 0.284 413 N C -0.958 174.566 175.510 0.024 0.000 1.182 413 N CA -0.697 52.368 53.050 0.025 0.000 0.949 413 N CB 1.693 40.196 38.487 0.027 0.000 1.204 413 N HN 0.200 nan 8.380 nan 0.000 0.526 414 I N 1.404 121.981 120.570 0.011 0.000 2.411 414 I HA 0.172 4.342 4.170 -0.001 0.000 0.284 414 I C -0.534 175.585 176.117 0.003 0.000 1.012 414 I CA -0.384 60.916 61.300 -0.001 0.000 1.119 414 I CB 1.585 39.561 38.000 -0.040 0.000 1.261 414 I HN 0.343 nan 8.210 nan 0.000 0.448 415 T N 7.370 121.941 114.554 0.029 0.000 2.744 415 T HA 0.539 4.889 4.350 -0.001 0.000 0.291 415 T C -0.075 174.667 174.700 0.069 0.000 0.957 415 T CA -0.322 61.819 62.100 0.070 0.000 1.002 415 T CB 0.819 69.718 68.868 0.052 0.000 0.919 415 T HN 0.281 nan 8.240 nan 0.000 0.468 416 L N 5.645 126.928 121.223 0.100 0.000 2.329 416 L HA 0.440 4.779 4.340 -0.001 0.000 0.279 416 L C -2.398 174.574 176.870 0.170 0.000 1.014 416 L CA -2.624 52.279 54.840 0.106 0.000 0.814 416 L CB 1.900 44.009 42.059 0.084 0.000 1.257 416 L HN 0.313 nan 8.230 nan 0.000 0.424 417 P HA 0.192 nan 4.420 nan 0.000 0.282 417 P C -1.168 176.244 177.300 0.188 0.000 1.262 417 P CA -0.293 62.904 63.100 0.163 0.000 0.773 417 P CB 0.653 32.422 31.700 0.115 0.000 0.879 418 c N 3.930 122.657 118.600 0.212 0.000 2.802 418 c HA 0.819 5.388 4.570 -0.001 0.000 0.307 418 c C -0.111 174.082 174.090 0.171 0.000 1.222 418 c CA -0.628 55.842 56.329 0.235 0.000 1.580 418 c CB 2.192 44.902 42.510 0.333 0.000 2.119 418 c HN 0.652 nan 8.230 nan 0.000 0.479 419 R N 0.993 121.577 120.500 0.139 0.000 2.698 419 R HA 0.802 5.142 4.340 -0.001 0.000 0.275 419 R C -1.902 174.380 176.300 -0.030 0.000 1.001 419 R CA -0.588 55.533 56.100 0.034 0.000 0.896 419 R CB 1.032 31.342 30.300 0.016 0.000 1.218 419 R HN 0.720 nan 8.270 nan 0.000 0.462 420 I N 2.273 122.750 120.570 -0.153 0.000 2.396 420 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 420 I C -0.031 176.032 176.117 -0.091 0.000 0.999 420 I CA -0.730 60.437 61.300 -0.222 0.000 1.310 420 I CB 1.634 39.405 38.000 -0.382 0.000 1.404 420 I HN 0.508 nan 8.210 nan 0.000 0.496 421 K N 4.482 124.879 120.400 -0.004 0.000 2.318 421 K HA 0.379 4.699 4.320 -0.001 0.000 0.249 421 K C -0.270 176.364 176.600 0.057 0.000 0.942 421 K CA -0.657 55.599 56.287 -0.052 0.000 0.808 421 K CB 2.348 34.695 32.500 -0.255 0.000 1.189 421 K HN 0.391 nan 8.250 nan 0.000 0.428 422 Q N 0.594 120.415 119.800 0.036 0.000 2.349 422 Q HA 0.250 4.590 4.340 -0.001 0.000 0.209 422 Q C -0.069 175.990 176.000 0.099 0.000 0.920 422 Q CA 0.635 56.505 55.803 0.113 0.000 0.901 422 Q CB 0.513 29.297 28.738 0.075 0.000 1.021 422 Q HN 0.483 nan 8.270 nan 0.000 0.519 423 I N 2.163 122.740 120.570 0.011 0.000 2.336 423 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 423 I C -0.109 175.981 176.117 -0.044 0.000 0.991 423 I CA -0.690 60.602 61.300 -0.013 0.000 1.227 423 I CB 0.860 38.839 38.000 -0.036 0.000 1.366 423 I HN 0.118 nan 8.210 nan 0.000 0.466 424 I N 2.979 123.531 120.570 -0.029 0.000 3.458 424 I HA 0.572 4.741 4.170 -0.001 0.000 0.316 424 I C -1.353 174.766 176.117 0.004 0.000 1.202 424 I CA -1.077 60.212 61.300 -0.019 0.000 0.929 424 I CB 2.185 40.134 38.000 -0.085 0.000 1.340 424 I HN 0.275 nan 8.210 nan 0.000 0.481 425 N N 2.260 120.988 118.700 0.047 0.000 2.421 425 N HA 0.510 5.249 4.740 -0.001 0.000 0.285 425 N C -0.916 174.628 175.510 0.057 0.000 1.027 425 N CA -0.484 52.596 53.050 0.050 0.000 0.918 425 N CB 1.897 40.430 38.487 0.076 0.000 1.152 425 N HN 0.566 nan 8.380 nan 0.000 0.485 426 M N 1.189 120.808 119.600 0.033 0.000 2.226 426 M HA 0.161 4.640 4.480 -0.001 0.000 0.324 426 M C 1.360 177.699 176.300 0.066 0.000 1.112 426 M CA -0.086 55.219 55.300 0.008 0.000 1.176 426 M CB 1.041 33.601 32.600 -0.068 0.000 1.430 426 M HN 0.696 nan 8.290 nan 0.000 0.462 427 W N 0.014 121.323 121.300 0.016 0.000 2.842 427 W HA 0.132 4.791 4.660 -0.001 0.000 0.267 427 W C 0.857 177.386 176.519 0.016 0.000 1.219 427 W CA 0.016 57.365 57.345 0.006 0.000 1.458 427 W CB -0.391 29.054 29.460 -0.026 0.000 1.006 427 W HN 0.594 nan 8.180 nan 0.000 0.603 428 Q N 1.919 121.226 119.800 -0.820 0.000 2.172 428 Q HA -0.067 4.272 4.340 -0.001 0.000 0.200 428 Q C 0.455 176.309 176.000 -0.245 0.000 0.964 428 Q CA 1.780 57.107 55.803 -0.794 0.000 0.855 428 Q CB 0.067 28.172 28.738 -1.055 0.000 0.918 428 Q HN 0.580 nan 8.270 nan 0.000 0.444 429 E N -2.275 117.824 120.200 -0.168 0.000 2.423 429 E HA 0.413 4.762 4.350 -0.001 0.000 0.280 429 E C -1.240 175.343 176.600 -0.028 0.000 1.030 429 E CA -0.895 55.469 56.400 -0.059 0.000 0.812 429 E CB 1.085 30.741 29.700 -0.073 0.000 1.313 429 E HN -0.211 nan 8.360 nan 0.000 0.456 430 V N 0.813 120.726 119.914 -0.002 0.000 2.637 430 V HA 0.587 4.707 4.120 -0.001 0.000 0.296 430 V C 0.763 176.852 176.094 -0.008 0.000 1.046 430 V CA 1.369 63.673 62.300 0.006 0.000 1.066 430 V CB 0.128 31.958 31.823 0.012 0.000 0.968 430 V HN 0.946 nan 8.190 nan 0.000 0.483 431 G N 4.624 113.422 108.800 -0.004 0.000 2.368 431 G HA2 0.205 4.164 3.960 -0.001 0.000 0.302 431 G HA3 0.205 4.164 3.960 -0.001 0.000 0.302 431 G C -1.490 173.404 174.900 -0.010 0.000 1.329 431 G CA -0.985 44.107 45.100 -0.012 0.000 0.935 431 G HN 0.565 nan 8.290 nan 0.000 0.590 432 K N -0.539 119.850 120.400 -0.018 0.000 2.281 432 K HA 0.871 5.190 4.320 -0.001 0.000 0.242 432 K C -0.108 176.469 176.600 -0.039 0.000 0.971 432 K CA -0.273 56.002 56.287 -0.019 0.000 0.834 432 K CB 2.318 34.806 32.500 -0.020 0.000 1.181 432 K HN 1.201 nan 8.250 nan 0.000 0.435 433 A N 1.648 124.444 122.820 -0.040 0.000 2.594 433 A HA 0.734 5.054 4.320 -0.001 0.000 0.291 433 A C -1.725 175.797 177.584 -0.104 0.000 1.105 433 A CA -0.771 51.203 52.037 -0.105 0.000 0.694 433 A CB 1.811 20.738 19.000 -0.122 0.000 1.291 433 A HN 0.729 nan 8.150 nan 0.000 0.410 434 M N 1.300 120.769 119.600 -0.218 0.000 2.204 434 M HA 0.643 5.123 4.480 -0.001 0.000 0.293 434 M C -2.126 174.020 176.300 -0.257 0.000 0.994 434 M CA -0.348 54.879 55.300 -0.121 0.000 0.925 434 M CB 1.248 33.800 32.600 -0.080 0.000 1.577 434 M HN 0.739 nan 8.290 nan 0.000 0.439 435 Y N 1.819 122.137 120.300 0.029 0.000 2.519 435 Y HA 0.770 5.320 4.550 -0.001 0.000 0.324 435 Y C 0.611 176.547 175.900 0.059 0.000 1.214 435 Y CA -0.488 57.664 58.100 0.086 0.000 1.260 435 Y CB 1.325 39.909 38.460 0.206 0.000 1.311 435 Y HN 0.754 nan 8.280 nan 0.000 0.505 436 A N 1.844 124.782 122.820 0.197 0.000 2.332 436 A HA 0.494 4.814 4.320 -0.001 0.000 0.258 436 A C -2.479 175.168 177.584 0.106 0.000 1.087 436 A CA -1.430 50.670 52.037 0.106 0.000 0.802 436 A CB -0.528 18.518 19.000 0.077 0.000 1.042 436 A HN 0.485 nan 8.150 nan 0.000 0.489 437 P HA 0.251 nan 4.420 nan 0.000 0.270 437 P C -2.483 174.835 177.300 0.030 0.000 1.223 437 P CA -0.810 62.313 63.100 0.038 0.000 0.785 437 P CB -0.353 31.359 31.700 0.019 0.000 0.923 438 P HA 0.023 nan 4.420 nan 0.000 0.265 438 P C 0.851 178.153 177.300 0.002 0.000 1.193 438 P CA 0.240 63.338 63.100 -0.003 0.000 0.765 438 P CB 0.124 31.808 31.700 -0.027 0.000 0.823 439 I N 1.375 121.947 120.570 0.003 0.000 2.130 439 I HA -0.019 4.150 4.170 -0.001 0.000 0.234 439 I C 0.980 177.098 176.117 0.002 0.000 1.067 439 I CA 0.574 61.876 61.300 0.003 0.000 1.339 439 I CB -0.698 37.303 38.000 0.001 0.000 1.073 439 I HN 0.163 nan 8.210 nan 0.000 0.405 440 R N 1.512 122.013 120.500 0.001 0.000 2.861 440 R HA 0.078 4.418 4.340 -0.001 0.000 0.268 440 R C 1.393 177.695 176.300 0.004 0.000 1.027 440 R CA 0.415 56.518 56.100 0.004 0.000 1.163 440 R CB 0.045 30.350 30.300 0.007 0.000 1.060 440 R HN 0.493 nan 8.270 nan 0.000 0.483 441 G N 0.432 109.236 108.800 0.006 0.000 2.456 441 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.213 441 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.213 441 G C 0.083 174.989 174.900 0.010 0.000 1.215 441 G CA 0.254 45.358 45.100 0.007 0.000 0.805 441 G HN 0.537 nan 8.290 nan 0.000 0.537 442 Q N 0.230 120.040 119.800 0.015 0.000 2.307 442 Q HA 0.466 4.806 4.340 -0.001 0.000 0.262 442 Q C -1.306 174.715 176.000 0.034 0.000 0.961 442 Q CA -0.684 55.133 55.803 0.023 0.000 0.882 442 Q CB 1.195 29.948 28.738 0.025 0.000 1.264 442 Q HN 0.092 nan 8.270 nan 0.000 0.446 443 I N 4.463 125.064 120.570 0.052 0.000 2.362 443 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 443 I C 0.204 176.411 176.117 0.150 0.000 0.994 443 I CA -0.327 61.032 61.300 0.097 0.000 1.158 443 I CB 1.176 39.241 38.000 0.109 0.000 1.315 443 I HN 0.709 nan 8.210 nan 0.000 0.451 444 R N 3.558 124.127 120.500 0.114 0.000 2.893 444 R HA 0.828 5.167 4.340 -0.001 0.000 0.245 444 R C -1.081 175.250 176.300 0.052 0.000 1.192 444 R CA -0.663 55.486 56.100 0.080 0.000 1.077 444 R CB 2.187 32.505 30.300 0.030 0.000 1.253 444 R HN 0.636 nan 8.270 nan 0.000 0.505 445 c N -0.003 118.584 118.600 -0.020 0.000 3.094 445 c HA 0.344 4.914 4.570 -0.001 0.000 0.414 445 c C -1.126 172.909 174.090 -0.090 0.000 0.993 445 c CA -0.364 55.917 56.329 -0.080 0.000 1.217 445 c CB 1.411 43.795 42.510 -0.209 0.000 1.603 445 c HN 0.780 nan 8.230 nan 0.000 0.564 446 S N 4.061 119.716 115.700 -0.076 0.000 2.640 446 S HA 0.869 5.338 4.470 -0.001 0.000 0.320 446 S C -0.528 174.022 174.600 -0.083 0.000 1.097 446 S CA -0.125 58.029 58.200 -0.076 0.000 1.092 446 S CB 0.959 64.130 63.200 -0.048 0.000 0.988 446 S HN 0.891 nan 8.310 nan 0.000 0.470 447 S N 3.904 119.536 115.700 -0.114 0.000 2.599 447 S HA 0.564 5.034 4.470 -0.001 0.000 0.287 447 S C -1.082 173.460 174.600 -0.096 0.000 1.105 447 S CA -0.996 57.140 58.200 -0.107 0.000 0.899 447 S CB 1.321 64.425 63.200 -0.161 0.000 1.100 447 S HN 0.743 nan 8.310 nan 0.000 0.482 448 N N 1.587 120.248 118.700 -0.065 0.000 2.419 448 N HA 0.428 5.168 4.740 -0.001 0.000 0.277 448 N C -0.929 174.552 175.510 -0.049 0.000 1.006 448 N CA -0.291 52.731 53.050 -0.046 0.000 0.923 448 N CB 0.989 39.464 38.487 -0.019 0.000 1.140 448 N HN 0.525 nan 8.380 nan 0.000 0.488 449 I N 2.026 122.566 120.570 -0.049 0.000 2.363 449 I HA 0.033 4.203 4.170 -0.001 0.000 0.292 449 I C 1.453 177.575 176.117 0.008 0.000 1.075 449 I CA 0.085 61.364 61.300 -0.036 0.000 1.333 449 I CB 0.485 38.470 38.000 -0.024 0.000 1.415 449 I HN 0.561 nan 8.210 nan 0.000 0.502 450 T N 0.950 115.510 114.554 0.010 0.000 3.023 450 T HA 0.398 4.748 4.350 -0.001 0.000 0.253 450 T C 0.612 175.324 174.700 0.019 0.000 1.038 450 T CA -0.042 62.070 62.100 0.019 0.000 0.962 450 T CB 0.715 69.604 68.868 0.035 0.000 1.018 450 T HN 0.687 nan 8.240 nan 0.000 0.521 451 G N 0.458 109.272 108.800 0.024 0.000 2.619 451 G HA2 0.616 4.575 3.960 -0.001 0.000 0.305 451 G HA3 0.616 4.575 3.960 -0.001 0.000 0.305 451 G C -2.520 172.409 174.900 0.048 0.000 1.330 451 G CA -0.888 44.226 45.100 0.025 0.000 0.789 451 G HN 0.246 nan 8.290 nan 0.000 0.487 452 L N -1.176 120.080 121.223 0.056 0.000 2.540 452 L HA 0.643 4.982 4.340 -0.001 0.000 0.256 452 L C -0.887 176.035 176.870 0.088 0.000 1.001 452 L CA -0.379 54.523 54.840 0.103 0.000 0.843 452 L CB 2.253 44.411 42.059 0.166 0.000 1.436 452 L HN 0.495 nan 8.230 nan 0.000 0.410 453 L N 2.712 123.990 121.223 0.093 0.000 2.343 453 L HA 0.693 5.032 4.340 -0.001 0.000 0.278 453 L C -1.018 175.909 176.870 0.094 0.000 0.996 453 L CA -0.280 54.602 54.840 0.070 0.000 0.831 453 L CB 1.426 43.500 42.059 0.024 0.000 1.232 453 L HN 0.388 nan 8.230 nan 0.000 0.413 454 L N 2.050 123.354 121.223 0.136 0.000 2.283 454 L HA 0.805 5.145 4.340 -0.001 0.000 0.259 454 L C -0.123 176.853 176.870 0.175 0.000 1.027 454 L CA -0.687 54.271 54.840 0.196 0.000 0.828 454 L CB 2.588 44.843 42.059 0.327 0.000 1.380 454 L HN 0.555 nan 8.230 nan 0.000 0.425 455 T N -1.794 112.876 114.554 0.193 0.000 2.916 455 T HA 0.546 4.895 4.350 -0.001 0.000 0.305 455 T C -0.893 173.863 174.700 0.094 0.000 1.119 455 T CA -0.902 61.267 62.100 0.114 0.000 1.008 455 T CB 2.416 71.302 68.868 0.031 0.000 1.129 455 T HN 0.636 nan 8.240 nan 0.000 0.480 456 R N 1.130 121.609 120.500 -0.035 0.000 2.514 456 R HA 0.464 4.804 4.340 -0.001 0.000 0.301 456 R C -1.240 174.879 176.300 -0.302 0.000 0.962 456 R CA -0.553 55.309 56.100 -0.397 0.000 0.882 456 R CB 0.783 30.790 30.300 -0.489 0.000 1.143 456 R HN 0.676 nan 8.270 nan 0.000 0.452 457 D N 2.576 122.761 120.400 -0.357 0.000 2.401 457 D HA 0.147 4.786 4.640 -0.001 0.000 0.254 457 D C 0.683 176.855 176.300 -0.214 0.000 1.192 457 D CA 0.506 54.373 54.000 -0.222 0.000 0.885 457 D CB 1.480 42.161 40.800 -0.199 0.000 1.147 457 D HN 0.658 nan 8.370 nan 0.000 0.478 458 G N 1.341 110.057 108.800 -0.139 0.000 2.679 458 G HA2 0.518 4.478 3.960 -0.001 0.000 0.202 458 G HA3 0.518 4.478 3.960 -0.001 0.000 0.202 458 G C 0.394 175.237 174.900 -0.096 0.000 1.566 458 G CA -0.019 45.014 45.100 -0.111 0.000 1.074 458 G HN 0.838 nan 8.290 nan 0.000 0.564 459 G N -1.900 106.861 108.800 -0.066 0.000 2.731 459 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 459 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 459 G C 0.197 175.066 174.900 -0.051 0.000 1.395 459 G CA 0.223 45.291 45.100 -0.054 0.000 0.870 459 G HN 0.672 nan 8.290 nan 0.000 0.591 460 K N 0.423 120.800 120.400 -0.037 0.000 2.417 460 K HA 0.110 4.430 4.320 -0.001 0.000 0.196 460 K C 0.273 176.853 176.600 -0.033 0.000 1.023 460 K CA -0.028 56.241 56.287 -0.031 0.000 1.122 460 K CB 0.296 32.783 32.500 -0.021 0.000 0.850 460 K HN 0.582 nan 8.250 nan 0.000 0.521 461 D N 1.614 121.990 120.400 -0.039 0.000 2.344 461 D HA 0.014 4.654 4.640 -0.001 0.000 0.244 461 D C 0.007 176.281 176.300 -0.045 0.000 1.134 461 D CA 0.212 54.190 54.000 -0.037 0.000 0.930 461 D CB 0.771 41.549 40.800 -0.037 0.000 1.175 461 D HN -0.053 nan 8.370 nan 0.000 0.437 462 T N 1.364 115.895 114.554 -0.038 0.000 1.855 462 T HA -0.193 4.156 4.350 -0.001 0.000 0.593 462 T C 0.117 174.789 174.700 -0.047 0.000 0.914 462 T CA 0.592 62.668 62.100 -0.040 0.000 3.154 462 T CB -1.415 67.427 68.868 -0.043 0.000 1.819 462 T HN 0.399 nan 8.240 nan 0.000 0.373 463 N N 0.839 119.516 118.700 -0.037 0.000 2.405 463 N HA 0.509 5.248 4.740 -0.001 0.000 0.269 463 N C 1.484 176.975 175.510 -0.033 0.000 1.249 463 N CA -0.540 52.488 53.050 -0.036 0.000 0.974 463 N CB 0.571 39.044 38.487 -0.023 0.000 1.204 463 N HN 0.719 nan 8.380 nan 0.000 0.565 464 G N -0.809 107.975 108.800 -0.027 0.000 2.212 464 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.266 464 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.266 464 G C 0.121 175.005 174.900 -0.026 0.000 0.978 464 G CA 0.926 46.015 45.100 -0.019 0.000 0.632 464 G HN 0.879 nan 8.290 nan 0.000 0.537 465 T N -2.424 112.100 114.554 -0.050 0.000 2.916 465 T HA 0.690 5.040 4.350 -0.001 0.000 0.305 465 T C -1.402 173.223 174.700 -0.124 0.000 1.119 465 T CA -0.674 61.388 62.100 -0.063 0.000 1.008 465 T CB 3.150 71.983 68.868 -0.057 0.000 1.129 465 T HN 0.108 nan 8.240 nan 0.000 0.480 466 E N 1.957 122.068 120.200 -0.148 0.000 2.248 466 E HA 0.565 4.914 4.350 -0.001 0.000 0.267 466 E C -0.797 175.578 176.600 -0.376 0.000 0.877 466 E CA -0.663 55.530 56.400 -0.345 0.000 0.759 466 E CB 2.551 32.014 29.700 -0.396 0.000 1.182 466 E HN 0.713 nan 8.360 nan 0.000 0.418 467 I N 2.707 122.933 120.570 -0.574 0.000 2.406 467 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 467 I C -0.841 174.897 176.117 -0.632 0.000 0.999 467 I CA -0.733 60.332 61.300 -0.391 0.000 1.124 467 I CB 0.867 38.748 38.000 -0.199 0.000 1.289 467 I HN 0.277 nan 8.210 nan 0.000 0.441 468 F N 4.924 124.810 119.950 -0.108 0.000 2.520 468 F HA 0.634 5.161 4.527 -0.001 0.000 0.322 468 F C 0.231 176.137 175.800 0.177 0.000 1.103 468 F CA -0.668 57.343 58.000 0.018 0.000 0.926 468 F CB 1.578 40.594 39.000 0.027 0.000 1.154 468 F HN 0.270 nan 8.300 nan 0.000 0.453 469 R N 1.708 122.369 120.500 0.270 0.000 2.919 469 R HA 0.580 4.919 4.340 -0.001 0.000 0.260 469 R C -2.859 173.458 176.300 0.029 0.000 1.067 469 R CA -2.245 53.952 56.100 0.161 0.000 1.003 469 R CB 1.346 31.676 30.300 0.051 0.000 1.192 469 R HN 0.247 nan 8.270 nan 0.000 0.488 470 P HA 0.131 nan 4.420 nan 0.000 0.271 470 P C -0.579 176.604 177.300 -0.196 0.000 1.216 470 P CA -0.012 62.764 63.100 -0.541 0.000 0.771 470 P CB 1.073 32.110 31.700 -1.106 0.000 0.864 471 G N 0.747 109.493 108.800 -0.091 0.000 3.257 471 G HA2 0.777 4.736 3.960 -0.001 0.000 0.205 471 G HA3 0.777 4.736 3.960 -0.001 0.000 0.205 471 G C -0.227 174.657 174.900 -0.026 0.000 1.234 471 G CA -0.610 44.469 45.100 -0.035 0.000 0.918 471 G HN 0.795 nan 8.290 nan 0.000 0.602 472 G N -2.999 105.791 108.800 -0.018 0.000 2.483 472 G HA2 0.483 4.443 3.960 -0.001 0.000 0.521 472 G HA3 0.483 4.443 3.960 -0.001 0.000 0.521 472 G C 0.745 175.628 174.900 -0.028 0.000 1.278 472 G CA 0.861 45.942 45.100 -0.031 0.000 0.965 472 G HN 2.531 nan 8.290 nan 0.000 0.504 473 G N -0.957 107.818 108.800 -0.041 0.000 2.697 473 G HA2 0.030 3.989 3.960 -0.001 0.000 0.200 473 G HA3 0.030 3.989 3.960 -0.001 0.000 0.200 473 G C 0.127 175.015 174.900 -0.020 0.000 1.106 473 G CA 1.048 46.141 45.100 -0.011 0.000 0.748 473 G HN 1.708 nan 8.290 nan 0.000 0.503 474 D N 1.928 122.296 120.400 -0.053 0.000 2.365 474 D HA 0.500 5.140 4.640 -0.001 0.000 0.237 474 D C 1.921 178.098 176.300 -0.204 0.000 1.190 474 D CA -0.519 53.433 54.000 -0.079 0.000 0.867 474 D CB 0.536 41.292 40.800 -0.072 0.000 1.050 474 D HN 0.056 nan 8.370 nan 0.000 0.491 475 M N 2.992 122.447 119.600 -0.241 0.000 2.446 475 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 475 M C 1.699 177.406 176.300 -0.988 0.000 1.066 475 M CA 0.865 55.789 55.300 -0.626 0.000 1.087 475 M CB -0.531 31.776 32.600 -0.489 0.000 1.406 475 M HN 0.417 nan 8.290 nan 0.000 0.459 476 R N 0.275 120.431 120.500 -0.573 0.000 2.127 476 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 476 R C 1.540 177.658 176.300 -0.303 0.000 1.134 476 R CA 1.217 57.076 56.100 -0.402 0.000 0.975 476 R CB -0.263 29.890 30.300 -0.245 0.000 0.865 476 R HN 0.409 nan 8.270 nan 0.000 0.447 477 D N -0.094 120.142 120.400 -0.273 0.000 2.183 477 D HA -0.082 4.557 4.640 -0.001 0.000 0.203 477 D C 1.351 177.527 176.300 -0.208 0.000 0.969 477 D CA 0.820 54.737 54.000 -0.139 0.000 0.842 477 D CB -0.241 40.526 40.800 -0.055 0.000 0.957 477 D HN 0.331 nan 8.370 nan 0.000 0.484 478 N N 0.134 118.551 118.700 -0.471 0.000 2.084 478 N HA -0.144 4.596 4.740 -0.001 0.000 0.190 478 N C 2.000 177.451 175.510 -0.098 0.000 1.030 478 N CA 0.942 53.724 53.050 -0.445 0.000 0.849 478 N CB -0.219 37.717 38.487 -0.919 0.000 1.012 478 N HN 0.382 nan 8.380 nan 0.000 0.423 479 W N 1.518 122.846 121.300 0.046 0.000 2.355 479 W HA -0.036 4.623 4.660 -0.001 0.000 0.309 479 W C 2.634 179.202 176.519 0.081 0.000 1.206 479 W CA -0.328 57.060 57.345 0.073 0.000 1.284 479 W CB -0.316 29.190 29.460 0.076 0.000 1.145 479 W HN 0.035 nan 8.180 nan 0.000 0.502 480 R N 1.369 122.000 120.500 0.219 0.000 2.139 480 R HA -0.197 4.142 4.340 -0.001 0.000 0.243 480 R C 2.292 178.672 176.300 0.133 0.000 1.145 480 R CA 1.903 58.064 56.100 0.101 0.000 0.976 480 R CB -0.481 29.787 30.300 -0.053 0.000 0.866 480 R HN 0.201 nan 8.270 nan 0.000 0.449 481 S N -0.403 115.375 115.700 0.130 0.000 2.474 481 S HA -0.045 4.425 4.470 -0.001 0.000 0.235 481 S C 1.298 176.106 174.600 0.347 0.000 0.997 481 S CA 0.729 59.019 58.200 0.150 0.000 0.949 481 S CB 0.172 63.422 63.200 0.082 0.000 0.766 481 S HN 0.322 nan 8.310 nan 0.000 0.517 482 E N 0.750 121.178 120.200 0.379 0.000 2.372 482 E HA 0.301 4.651 4.350 -0.001 0.000 0.201 482 E C 1.497 178.383 176.600 0.476 0.000 0.938 482 E CA 0.280 56.954 56.400 0.456 0.000 0.944 482 E CB 0.052 30.009 29.700 0.429 0.000 0.937 482 E HN 0.529 nan 8.360 nan 0.000 0.495 483 L N 1.235 122.692 121.223 0.389 0.000 2.607 483 L HA 0.088 4.427 4.340 -0.001 0.000 0.228 483 L C 1.987 178.997 176.870 0.234 0.000 1.123 483 L CA -0.093 54.980 54.840 0.388 0.000 0.890 483 L CB -0.374 41.840 42.059 0.259 0.000 1.103 483 L HN 0.138 nan 8.230 nan 0.000 0.468 484 Y N 1.158 121.531 120.300 0.121 0.000 2.315 484 Y HA -0.223 4.326 4.550 -0.001 0.000 0.288 484 Y C 2.218 178.212 175.900 0.156 0.000 1.154 484 Y CA 1.210 59.331 58.100 0.034 0.000 1.229 484 Y CB -0.628 37.779 38.460 -0.089 0.000 0.980 484 Y HN 0.194 nan 8.280 nan 0.000 0.540 485 K N -0.637 119.284 120.400 -0.799 0.000 2.444 485 K HA 0.077 4.396 4.320 -0.001 0.000 0.193 485 K C -0.930 175.383 176.600 -0.478 0.000 1.024 485 K CA -0.094 55.763 56.287 -0.717 0.000 1.077 485 K CB -0.298 31.528 32.500 -1.124 0.000 0.833 485 K HN 0.368 nan 8.250 nan 0.000 0.517 486 Y N 1.381 121.726 120.300 0.076 0.000 2.496 486 Y HA 0.419 4.968 4.550 -0.001 0.000 0.331 486 Y C -0.288 175.727 175.900 0.193 0.000 1.140 486 Y CA -0.981 57.215 58.100 0.159 0.000 1.166 486 Y CB 1.807 40.308 38.460 0.069 0.000 1.249 486 Y HN -0.157 nan 8.280 nan 0.000 0.479 487 K N 1.321 121.868 120.400 0.244 0.000 2.616 487 K HA 0.428 4.747 4.320 -0.001 0.000 0.255 487 K C -2.258 174.326 176.600 -0.027 0.000 0.995 487 K CA -0.585 55.679 56.287 -0.039 0.000 0.860 487 K CB 1.873 34.051 32.500 -0.536 0.000 1.264 487 K HN 0.572 nan 8.250 nan 0.000 0.451 488 V N 5.523 125.423 119.914 -0.024 0.000 2.432 488 V HA 0.486 4.605 4.120 -0.001 0.000 0.271 488 V C -0.870 175.227 176.094 0.005 0.000 1.046 488 V CA -0.131 62.164 62.300 -0.008 0.000 0.945 488 V CB 1.244 33.034 31.823 -0.055 0.000 0.992 488 V HN 0.534 nan 8.190 nan 0.000 0.471 489 V N 7.120 127.071 119.914 0.062 0.000 2.914 489 V HA 0.534 4.654 4.120 -0.001 0.000 0.314 489 V C -0.046 176.178 176.094 0.216 0.000 1.084 489 V CA -1.088 61.267 62.300 0.091 0.000 0.963 489 V CB 2.081 33.911 31.823 0.011 0.000 1.025 489 V HN 1.021 nan 8.190 nan 0.000 0.432 490 K N 4.798 125.333 120.400 0.225 0.000 2.401 490 K HA 0.319 4.638 4.320 -0.001 0.000 0.278 490 K C -0.426 176.126 176.600 -0.080 0.000 1.018 490 K CA -0.266 56.061 56.287 0.066 0.000 0.981 490 K CB 0.465 32.953 32.500 -0.020 0.000 0.933 490 K HN 0.668 nan 8.250 nan 0.000 0.477 491 I N 4.474 124.919 120.570 -0.209 0.000 2.496 491 I HA 0.041 4.210 4.170 -0.001 0.000 0.285 491 I C 0.421 176.460 176.117 -0.129 0.000 1.080 491 I CA 0.479 61.702 61.300 -0.128 0.000 1.404 491 I CB 0.537 38.459 38.000 -0.129 0.000 1.403 491 I HN 0.793 nan 8.210 nan 0.000 0.539 492 E N 0.000 120.155 120.200 -0.075 0.000 2.725 492 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 492 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 492 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440