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 3ews_1_B DATA FIRST_RESID 54 DATA SEQUENCE EDRAAQSLLN KLIRSNLVDN TNQVEVLQRD XXXXXYSVKS FEELRLKPQL DATA SEQUENCE LQGVYAMGFN RPSKIQENAL PLMLXXPPQN LIAQSQSGTG KTAAFVLAML DATA SEQUENCE SQVEPANKYP QCLCLSPTYE LALQTGKVIE QMGKFYPELK LAYAVRGNKL DATA SEQUENCE ERGQKISEQI VIGTPGTVLD WCSKXXFIDP KKIKVFVLDE ADVMIATQGH DATA SEQUENCE QDQSIRIQRM LPRNCQMLLF SATFEDSVWK FAQKVVPDPN VIKLKREEET DATA SEQUENCE LDTIKQYYVL CSSRDEKFQA LCNLYGAITI AQAMIFCHTR KTASWLAAEL DATA SEQUENCE SKEGHQVALL SGEMMVEQRA AVIERFREGK EKVLVTTNVC ARGIDVEQVS DATA SEQUENCE VVINFDLPVD KDGNPDNETY LHRIGRXXXX GKRGLAVNMV DSKHSMNILN DATA SEQUENCE RIQEHFNKKI ERLDTDDL 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 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E C 0.000 176.604 176.600 0.006 0.000 1.382 54 E CA 0.000 56.406 56.400 0.009 0.000 0.976 54 E CB 0.000 29.704 29.700 0.007 0.000 0.812 55 D N 0.411 120.817 120.400 0.010 0.000 2.911 55 D HA -0.295 4.373 4.640 0.047 0.000 0.199 55 D C 1.445 177.746 176.300 0.002 0.000 1.041 55 D CA 1.863 55.867 54.000 0.007 0.000 1.013 55 D CB -1.941 38.862 40.800 0.005 0.000 1.093 55 D HN 0.713 nan 8.370 nan 0.000 0.431 56 R N -0.157 120.343 120.500 0.000 0.000 2.148 56 R HA 0.371 4.739 4.340 0.047 0.000 0.227 56 R C 3.173 179.471 176.300 -0.003 0.000 1.103 56 R CA 1.372 57.469 56.100 -0.004 0.000 0.983 56 R CB -0.164 30.133 30.300 -0.005 0.000 0.874 56 R HN 0.822 nan 8.270 nan 0.000 0.451 57 A N 1.481 124.302 122.820 0.001 0.000 2.015 57 A HA -0.012 4.336 4.320 0.047 0.000 0.219 57 A C 2.330 179.914 177.584 0.000 0.000 1.163 57 A CA 1.456 53.492 52.037 -0.001 0.000 0.646 57 A CB -0.337 18.665 19.000 0.004 0.000 0.806 57 A HN 0.363 nan 8.150 nan 0.000 0.448 58 A N -0.683 122.139 122.820 0.004 0.000 1.930 58 A HA -0.099 4.249 4.320 0.047 0.000 0.215 58 A C 2.084 179.670 177.584 0.003 0.000 1.176 58 A CA 1.317 53.356 52.037 0.004 0.000 0.632 58 A CB -0.407 18.598 19.000 0.008 0.000 0.819 58 A HN 0.622 nan 8.150 nan 0.000 0.445 59 Q N -0.168 119.633 119.800 0.002 0.000 2.079 59 Q HA -0.105 4.263 4.340 0.047 0.000 0.200 59 Q C 2.385 178.389 176.000 0.006 0.000 0.974 59 Q CA 1.670 57.475 55.803 0.003 0.000 0.840 59 Q CB -0.226 28.508 28.738 -0.006 0.000 0.898 59 Q HN 0.619 nan 8.270 nan 0.000 0.430 60 S N 1.180 116.882 115.700 0.003 0.000 2.370 60 S HA -0.158 4.340 4.470 0.047 0.000 0.226 60 S C 1.833 176.435 174.600 0.003 0.000 1.033 60 S CA 1.054 59.257 58.200 0.005 0.000 1.011 60 S CB -0.260 62.941 63.200 0.002 0.000 0.852 60 S HN 0.231 nan 8.310 nan 0.000 0.457 61 L N 1.460 122.681 121.223 -0.003 0.000 2.005 61 L HA 0.056 4.424 4.340 0.047 0.000 0.207 61 L C 2.079 178.947 176.870 -0.005 0.000 1.072 61 L CA 1.451 56.285 54.840 -0.010 0.000 0.744 61 L CB -0.864 41.184 42.059 -0.018 0.000 0.895 61 L HN 0.244 nan 8.230 nan 0.000 0.433 62 L N 0.232 121.457 121.223 0.002 0.000 2.042 62 L HA -0.234 4.134 4.340 0.047 0.000 0.210 62 L C 2.329 179.209 176.870 0.016 0.000 1.076 62 L CA 1.753 56.599 54.840 0.008 0.000 0.749 62 L CB -1.270 40.797 42.059 0.014 0.000 0.893 62 L HN 0.409 nan 8.230 nan 0.000 0.432 63 N N -0.063 118.649 118.700 0.020 0.000 2.069 63 N HA -0.214 4.554 4.740 0.047 0.000 0.191 63 N C 1.840 177.362 175.510 0.020 0.000 1.031 63 N CA 1.545 54.611 53.050 0.027 0.000 0.852 63 N CB -0.165 38.340 38.487 0.031 0.000 1.018 63 N HN 0.441 nan 8.380 nan 0.000 0.423 64 K N 0.743 121.150 120.400 0.012 0.000 2.097 64 K HA -0.009 4.339 4.320 0.047 0.000 0.206 64 K C 2.107 178.710 176.600 0.005 0.000 1.049 64 K CA 0.680 56.971 56.287 0.007 0.000 0.933 64 K CB -0.133 32.367 32.500 -0.001 0.000 0.717 64 K HN 0.140 nan 8.250 nan 0.000 0.442 65 L N 0.900 122.124 121.223 0.002 0.000 2.201 65 L HA -0.107 4.261 4.340 0.047 0.000 0.212 65 L C 2.172 179.048 176.870 0.010 0.000 1.105 65 L CA 0.856 55.696 54.840 0.000 0.000 0.775 65 L CB -0.309 41.747 42.059 -0.005 0.000 0.913 65 L HN 0.302 nan 8.230 nan 0.000 0.440 66 I N -4.509 116.072 120.570 0.018 0.000 3.968 66 I HA 0.100 4.298 4.170 0.047 0.000 0.328 66 I C 0.872 177.005 176.117 0.027 0.000 1.290 66 I CA -0.298 61.017 61.300 0.026 0.000 1.163 66 I CB -0.000 38.021 38.000 0.035 0.000 1.024 66 I HN -0.050 nan 8.210 nan 0.000 0.413 67 R N 2.485 122.999 120.500 0.023 0.000 2.458 67 R HA 0.082 4.450 4.340 0.047 0.000 0.303 67 R C 1.061 177.375 176.300 0.024 0.000 1.013 67 R CA 0.729 56.843 56.100 0.023 0.000 1.026 67 R CB 0.953 31.264 30.300 0.020 0.000 0.948 67 R HN 0.529 nan 8.270 nan 0.000 0.417 68 S N 1.936 117.650 115.700 0.023 0.000 2.499 68 S HA 0.014 4.512 4.470 0.047 0.000 0.225 68 S C 0.380 174.998 174.600 0.029 0.000 1.050 68 S CA -0.073 58.143 58.200 0.026 0.000 0.928 68 S CB 0.172 63.384 63.200 0.020 0.000 0.803 68 S HN 0.734 nan 8.310 nan 0.000 0.506 69 N N 0.061 118.770 118.700 0.015 0.000 3.106 69 N HA 0.394 5.162 4.740 0.047 0.000 0.253 69 N C -1.391 174.107 175.510 -0.020 0.000 1.506 69 N CA -1.066 51.984 53.050 -0.000 0.000 0.876 69 N CB -0.032 38.453 38.487 -0.005 0.000 1.452 69 N HN -0.088 nan 8.380 nan 0.000 0.542 70 L N 0.578 121.772 121.223 -0.048 0.000 2.514 70 L HA 0.115 4.483 4.340 0.047 0.000 0.280 70 L C 0.471 177.322 176.870 -0.031 0.000 1.223 70 L CA -0.190 54.618 54.840 -0.053 0.000 0.864 70 L CB -0.078 41.934 42.059 -0.079 0.000 1.118 70 L HN 0.615 nan 8.230 nan 0.000 0.494 71 V N 5.044 124.944 119.914 -0.023 0.000 2.387 71 V HA 0.092 4.240 4.120 0.047 0.000 0.260 71 V C 0.289 176.372 176.094 -0.018 0.000 1.054 71 V CA -0.980 61.312 62.300 -0.013 0.000 0.967 71 V CB 0.573 32.395 31.823 -0.002 0.000 1.036 71 V HN 0.905 nan 8.190 nan 0.000 0.481 72 D N 5.449 125.837 120.400 -0.020 0.000 2.548 72 D HA -0.037 4.631 4.640 0.047 0.000 0.231 72 D C -0.323 175.967 176.300 -0.016 0.000 1.142 72 D CA 0.413 54.400 54.000 -0.022 0.000 0.866 72 D CB 0.520 41.307 40.800 -0.020 0.000 1.190 72 D HN 0.589 nan 8.370 nan 0.000 0.469 73 N N 0.848 119.538 118.700 -0.018 0.000 2.542 73 N HA 0.067 4.835 4.740 0.047 0.000 0.288 73 N C 0.225 175.727 175.510 -0.013 0.000 1.115 73 N CA -0.372 52.671 53.050 -0.012 0.000 0.924 73 N CB 1.691 40.172 38.487 -0.010 0.000 1.526 73 N HN 0.454 nan 8.380 nan 0.000 0.515 74 T N -0.646 113.902 114.554 -0.009 0.000 3.067 74 T HA 0.141 4.519 4.350 0.047 0.000 0.261 74 T C 0.632 175.328 174.700 -0.007 0.000 1.110 74 T CA 0.290 62.384 62.100 -0.010 0.000 1.113 74 T CB -0.302 68.562 68.868 -0.007 0.000 0.917 74 T HN 0.455 nan 8.240 nan 0.000 0.499 75 N N 2.722 121.420 118.700 -0.004 0.000 2.395 75 N HA 0.093 4.861 4.740 0.047 0.000 0.246 75 N C 0.176 175.684 175.510 -0.004 0.000 1.246 75 N CA -0.257 52.791 53.050 -0.002 0.000 0.879 75 N CB 0.397 38.885 38.487 0.002 0.000 1.098 75 N HN 0.641 nan 8.380 nan 0.000 0.444 76 Q N 0.088 119.886 119.800 -0.002 0.000 2.312 76 Q HA 0.367 4.735 4.340 0.047 0.000 0.236 76 Q C -0.945 175.055 176.000 0.000 0.000 0.965 76 Q CA -0.679 55.122 55.803 -0.002 0.000 0.894 76 Q CB 0.926 29.663 28.738 -0.002 0.000 1.225 76 Q HN 0.186 nan 8.270 nan 0.000 0.478 77 V N 2.634 122.548 119.914 0.001 0.000 2.406 77 V HA 0.143 4.291 4.120 0.047 0.000 0.272 77 V C -0.040 176.059 176.094 0.009 0.000 1.043 77 V CA -0.413 61.890 62.300 0.005 0.000 0.915 77 V CB 0.987 32.813 31.823 0.006 0.000 0.988 77 V HN 0.820 nan 8.190 nan 0.000 0.466 78 E N 3.142 123.349 120.200 0.012 0.000 2.374 78 E HA 0.536 4.914 4.350 0.047 0.000 0.260 78 E C -0.773 175.838 176.600 0.019 0.000 1.101 78 E CA -0.353 56.055 56.400 0.014 0.000 0.907 78 E CB 1.618 31.326 29.700 0.013 0.000 1.014 78 E HN 0.468 nan 8.360 nan 0.000 0.427 79 V N 1.482 121.408 119.914 0.020 0.000 3.156 79 V HA 0.517 4.665 4.120 0.047 0.000 0.310 79 V C -0.597 175.515 176.094 0.029 0.000 1.234 79 V CA -1.043 61.272 62.300 0.025 0.000 1.065 79 V CB 1.989 33.825 31.823 0.023 0.000 1.088 79 V HN 0.566 nan 8.190 nan 0.000 0.451 80 L N 1.283 122.528 121.223 0.036 0.000 2.378 80 L HA 0.312 4.680 4.340 0.047 0.000 0.256 80 L C -0.333 176.564 176.870 0.045 0.000 1.316 80 L CA -0.005 54.861 54.840 0.043 0.000 0.835 80 L CB 0.995 43.089 42.059 0.058 0.000 0.987 80 L HN 0.782 nan 8.230 nan 0.000 0.534 81 Q N 1.060 120.882 119.800 0.036 0.000 2.631 81 Q HA 0.520 4.888 4.340 0.047 0.000 0.210 81 Q C 0.619 176.640 176.000 0.034 0.000 1.094 81 Q CA 0.888 56.711 55.803 0.035 0.000 1.055 81 Q CB 0.415 29.171 28.738 0.029 0.000 1.261 81 Q HN 0.552 nan 8.270 nan 0.000 0.615 82 R N 0.777 121.296 120.500 0.031 0.000 2.428 82 R HA 0.559 4.927 4.340 0.047 0.000 0.294 82 R C 0.236 176.549 176.300 0.022 0.000 1.000 82 R CA 0.440 56.556 56.100 0.027 0.000 0.960 82 R CB -1.100 29.215 30.300 0.025 0.000 1.076 82 R HN 1.043 nan 8.270 nan 0.000 0.475 90 S N 1.835 117.547 115.700 0.020 0.000 2.649 90 S HA 0.792 5.290 4.470 0.047 0.000 0.274 90 S C -1.020 173.585 174.600 0.009 0.000 1.176 90 S CA -0.233 57.976 58.200 0.015 0.000 0.988 90 S CB 0.844 64.049 63.200 0.008 0.000 1.071 90 S HN 1.759 nan 8.310 nan 0.000 0.478 91 V N 3.075 122.993 119.914 0.007 0.000 2.997 91 V HA 0.613 4.761 4.120 0.047 0.000 0.311 91 V C 0.572 176.646 176.094 -0.033 0.000 1.066 91 V CA -0.787 61.512 62.300 -0.001 0.000 1.039 91 V CB 1.336 33.168 31.823 0.015 0.000 1.081 91 V HN 0.961 nan 8.190 nan 0.000 0.467 92 K N 0.826 121.203 120.400 -0.039 0.000 2.533 92 K HA 0.301 4.649 4.320 0.047 0.000 0.202 92 K C -0.137 176.411 176.600 -0.087 0.000 1.096 92 K CA 0.175 56.424 56.287 -0.064 0.000 1.056 92 K CB 1.010 33.486 32.500 -0.038 0.000 0.890 92 K HN 0.902 nan 8.250 nan 0.000 0.552 93 S N -1.814 113.834 115.700 -0.085 0.000 2.552 93 S HA 0.433 4.931 4.470 0.047 0.000 0.272 93 S C 0.339 174.935 174.600 -0.008 0.000 1.150 93 S CA -0.781 57.375 58.200 -0.072 0.000 0.849 93 S CB 0.311 63.523 63.200 0.020 0.000 1.113 93 S HN -0.025 nan 8.310 nan 0.000 0.458 94 F N 0.939 120.968 119.950 0.132 0.000 2.163 94 F HA 0.018 4.570 4.527 0.042 0.000 0.297 94 F C 2.779 178.648 175.800 0.115 0.000 1.094 94 F CA 1.019 59.117 58.000 0.163 0.000 1.290 94 F CB 0.007 39.191 39.000 0.306 0.000 1.017 94 F HN 0.656 nan 8.300 nan 0.000 0.483 95 E N 0.797 121.182 120.200 0.308 0.000 2.097 95 E HA -0.260 4.118 4.350 0.047 0.000 0.196 95 E C 2.300 178.965 176.600 0.109 0.000 1.000 95 E CA 1.695 58.189 56.400 0.156 0.000 0.804 95 E CB -0.290 29.489 29.700 0.133 0.000 0.740 95 E HN 0.566 nan 8.360 nan 0.000 0.454 96 E N 0.747 121.011 120.200 0.106 0.000 2.333 96 E HA -0.099 4.279 4.350 0.047 0.000 0.198 96 E C 2.154 178.801 176.600 0.077 0.000 1.007 96 E CA 0.891 57.335 56.400 0.073 0.000 0.845 96 E CB -0.791 28.942 29.700 0.055 0.000 0.766 96 E HN 0.241 nan 8.360 nan 0.000 0.507 97 L N -1.037 120.252 121.223 0.111 0.000 2.201 97 L HA 0.001 4.369 4.340 0.047 0.000 0.212 97 L C 1.620 178.538 176.870 0.080 0.000 1.105 97 L CA 0.659 55.566 54.840 0.111 0.000 0.775 97 L CB 0.079 42.239 42.059 0.169 0.000 0.913 97 L HN 0.326 nan 8.230 nan 0.000 0.440 98 R N 1.194 121.733 120.500 0.064 0.000 3.076 98 R HA -0.152 4.216 4.340 0.047 0.000 0.261 98 R C -1.200 175.124 176.300 0.040 0.000 0.930 98 R CA 0.263 56.387 56.100 0.040 0.000 0.649 98 R CB -1.659 28.663 30.300 0.037 0.000 1.350 98 R HN 0.280 nan 8.270 nan 0.000 0.453 99 L N 3.504 124.746 121.223 0.032 0.000 2.344 99 L HA 0.458 4.826 4.340 0.047 0.000 0.272 99 L C 0.807 177.679 176.870 0.004 0.000 1.035 99 L CA -1.113 53.746 54.840 0.031 0.000 0.807 99 L CB 1.236 43.314 42.059 0.032 0.000 1.237 99 L HN 0.127 nan 8.230 nan 0.000 0.442 100 K N 1.830 122.244 120.400 0.024 0.000 2.524 100 K HA 0.042 4.390 4.320 0.047 0.000 0.279 100 K C -1.997 174.564 176.600 -0.065 0.000 0.993 100 K CA -1.157 55.130 56.287 -0.002 0.000 1.030 100 K CB 0.191 32.722 32.500 0.052 0.000 0.891 100 K HN 0.290 nan 8.250 nan 0.000 0.488 101 P HA -0.292 nan 4.420 nan 0.000 0.217 101 P C 1.204 178.382 177.300 -0.203 0.000 1.158 101 P CA 1.754 64.762 63.100 -0.153 0.000 0.887 101 P CB 0.070 31.683 31.700 -0.146 0.000 0.792 102 Q N -0.602 119.048 119.800 -0.249 0.000 2.084 102 Q HA -0.153 4.215 4.340 0.047 0.000 0.202 102 Q C 2.356 178.270 176.000 -0.144 0.000 0.978 102 Q CA 1.078 56.702 55.803 -0.297 0.000 0.844 102 Q CB -1.498 26.873 28.738 -0.612 0.000 0.898 102 Q HN 0.229 nan 8.270 nan 0.000 0.426 103 L N 0.968 122.144 121.223 -0.079 0.000 2.017 103 L HA -0.134 4.234 4.340 0.047 0.000 0.208 103 L C 2.266 179.121 176.870 -0.025 0.000 1.073 103 L CA 1.425 56.310 54.840 0.075 0.000 0.745 103 L CB -0.996 41.153 42.059 0.150 0.000 0.894 103 L HN 0.200 nan 8.230 nan 0.000 0.432 104 L N -0.269 120.891 121.223 -0.105 0.000 2.042 104 L HA -0.255 4.113 4.340 0.047 0.000 0.210 104 L C 2.673 179.394 176.870 -0.249 0.000 1.076 104 L CA 2.162 56.874 54.840 -0.214 0.000 0.749 104 L CB -0.883 41.014 42.059 -0.270 0.000 0.893 104 L HN 0.601 nan 8.230 nan 0.000 0.432 105 Q N -1.105 118.560 119.800 -0.225 0.000 2.096 105 Q HA -0.191 4.177 4.340 0.047 0.000 0.204 105 Q C 1.978 178.022 176.000 0.073 0.000 0.982 105 Q CA 1.768 57.426 55.803 -0.242 0.000 0.850 105 Q CB -0.412 28.002 28.738 -0.541 0.000 0.901 105 Q HN 0.623 nan 8.270 nan 0.000 0.422 106 G N -0.421 108.538 108.800 0.265 0.000 2.421 106 G HA2 -0.144 3.844 3.960 0.047 0.000 0.217 106 G HA3 -0.144 3.844 3.960 0.047 0.000 0.217 106 G C 1.384 176.291 174.900 0.013 0.000 1.143 106 G CA 0.655 45.931 45.100 0.294 0.000 0.784 106 G HN 0.279 nan 8.290 nan 0.000 0.541 107 V N -0.062 119.811 119.914 -0.068 0.000 2.358 107 V HA -0.147 4.001 4.120 0.047 0.000 0.246 107 V C 2.369 178.451 176.094 -0.019 0.000 1.047 107 V CA 1.192 63.367 62.300 -0.209 0.000 1.035 107 V CB -0.589 31.023 31.823 -0.352 0.000 0.658 107 V HN 0.382 nan 8.190 nan 0.000 0.452 108 Y N 0.401 120.628 120.300 -0.121 0.000 2.373 108 Y HA -0.008 4.570 4.550 0.047 0.000 0.293 108 Y C 2.407 178.302 175.900 -0.009 0.000 1.129 108 Y CA 0.465 58.552 58.100 -0.022 0.000 1.226 108 Y CB -0.944 37.510 38.460 -0.010 0.000 1.000 108 Y HN 0.215 nan 8.280 nan 0.000 0.549 109 A N 0.305 123.215 122.820 0.151 0.000 1.929 109 A HA -0.104 4.244 4.320 0.047 0.000 0.216 109 A C 1.921 179.493 177.584 -0.020 0.000 1.176 109 A CA 1.323 53.428 52.037 0.113 0.000 0.628 109 A CB -0.780 18.363 19.000 0.239 0.000 0.816 109 A HN 0.424 nan 8.150 nan 0.000 0.444 110 M N -1.698 117.801 119.600 -0.168 0.000 2.729 110 M HA 0.410 4.918 4.480 0.047 0.000 0.229 110 M C 0.914 177.115 176.300 -0.164 0.000 1.280 110 M CA 0.478 55.609 55.300 -0.281 0.000 1.012 110 M CB -0.729 31.531 32.600 -0.568 0.000 1.603 110 M HN 0.543 nan 8.290 nan 0.000 0.452 111 G N 1.184 109.987 108.800 0.004 0.000 2.225 111 G HA2 -0.244 3.744 3.960 0.047 0.000 0.267 111 G HA3 -0.244 3.744 3.960 0.047 0.000 0.267 111 G C -0.499 174.612 174.900 0.353 0.000 1.024 111 G CA -0.192 44.987 45.100 0.132 0.000 0.784 111 G HN 0.532 nan 8.290 nan 0.000 0.507 112 F N 0.468 120.428 119.950 0.016 0.000 2.394 112 F HA 0.423 4.976 4.527 0.044 0.000 0.340 112 F C 1.149 177.000 175.800 0.086 0.000 1.105 112 F CA -1.453 56.617 58.000 0.116 0.000 1.124 112 F CB 1.179 40.290 39.000 0.184 0.000 1.145 112 F HN 0.166 nan 8.300 nan 0.000 0.505 113 N N 2.324 121.174 118.700 0.250 0.000 2.531 113 N HA 0.160 4.928 4.740 0.047 0.000 0.223 113 N C 0.092 175.644 175.510 0.071 0.000 1.023 113 N CA 0.074 53.161 53.050 0.061 0.000 1.124 113 N CB 0.687 39.157 38.487 -0.028 0.000 1.427 113 N HN 0.460 nan 8.380 nan 0.000 0.558 114 R N 0.565 120.961 120.500 -0.174 0.000 2.856 114 R HA 0.485 4.853 4.340 0.047 0.000 0.258 114 R C -2.436 173.328 176.300 -0.893 0.000 1.066 114 R CA -1.698 54.084 56.100 -0.530 0.000 1.045 114 R CB 1.322 31.445 30.300 -0.295 0.000 1.178 114 R HN 0.244 nan 8.270 nan 0.000 0.499 115 P HA -0.012 nan 4.420 nan 0.000 0.271 115 P C -0.600 176.515 177.300 -0.308 0.000 1.244 115 P CA -0.178 62.541 63.100 -0.635 0.000 0.793 115 P CB 0.555 32.011 31.700 -0.407 0.000 0.984 116 S N -0.549 115.046 115.700 -0.175 0.000 2.651 116 S HA 0.315 4.813 4.470 0.047 0.000 0.291 116 S C 0.980 175.533 174.600 -0.078 0.000 1.141 116 S CA -0.725 57.399 58.200 -0.126 0.000 1.027 116 S CB 1.164 64.299 63.200 -0.108 0.000 1.043 116 S HN 0.252 nan 8.310 nan 0.000 0.530 117 K N -0.146 120.216 120.400 -0.063 0.000 2.173 117 K HA -0.171 4.177 4.320 0.047 0.000 0.207 117 K C 1.518 178.108 176.600 -0.016 0.000 1.046 117 K CA 1.584 57.848 56.287 -0.038 0.000 0.929 117 K CB -0.491 31.990 32.500 -0.031 0.000 0.720 117 K HN 0.619 nan 8.250 nan 0.000 0.453 118 I N 1.015 121.582 120.570 -0.005 0.000 2.852 118 I HA -0.147 4.051 4.170 0.047 0.000 0.264 118 I C 1.895 178.041 176.117 0.049 0.000 1.179 118 I CA 1.146 62.461 61.300 0.025 0.000 1.480 118 I CB 0.129 38.153 38.000 0.040 0.000 1.111 118 I HN 0.084 nan 8.210 nan 0.000 0.441 119 Q N 0.044 119.864 119.800 0.033 0.000 2.137 119 Q HA -0.141 4.227 4.340 0.047 0.000 0.198 119 Q C 1.925 177.950 176.000 0.041 0.000 0.960 119 Q CA 1.337 57.175 55.803 0.059 0.000 0.847 119 Q CB -0.131 28.639 28.738 0.052 0.000 0.915 119 Q HN 0.512 nan 8.270 nan 0.000 0.448 120 E N 0.583 120.781 120.200 -0.004 0.000 2.233 120 E HA -0.223 4.155 4.350 0.047 0.000 0.199 120 E C 1.072 177.682 176.600 0.017 0.000 1.004 120 E CA 1.344 57.737 56.400 -0.012 0.000 0.819 120 E CB -0.034 29.644 29.700 -0.036 0.000 0.738 120 E HN 0.387 nan 8.360 nan 0.000 0.478 121 N N -0.615 118.103 118.700 0.030 0.000 2.454 121 N HA 0.080 4.848 4.740 0.047 0.000 0.177 121 N C 1.424 176.971 175.510 0.061 0.000 1.049 121 N CA 0.669 53.743 53.050 0.039 0.000 0.887 121 N CB 0.207 38.712 38.487 0.031 0.000 1.095 121 N HN 0.052 nan 8.380 nan 0.000 0.446 122 A N 0.920 123.790 122.820 0.084 0.000 1.929 122 A HA 0.064 4.412 4.320 0.047 0.000 0.216 122 A C 1.978 179.646 177.584 0.139 0.000 1.176 122 A CA 0.793 52.905 52.037 0.125 0.000 0.628 122 A CB -0.616 18.500 19.000 0.192 0.000 0.816 122 A HN 0.135 nan 8.150 nan 0.000 0.444 123 L N -0.509 120.791 121.223 0.129 0.000 2.027 123 L HA -0.102 4.266 4.340 0.047 0.000 0.206 123 L C -0.433 176.505 176.870 0.113 0.000 1.074 123 L CA 1.415 56.337 54.840 0.137 0.000 0.745 123 L CB -1.626 40.524 42.059 0.152 0.000 0.898 123 L HN 0.230 nan 8.230 nan 0.000 0.433 124 P HA -0.187 nan 4.420 nan 0.000 0.214 124 P C 2.039 179.383 177.300 0.073 0.000 1.163 124 P CA 1.391 64.535 63.100 0.074 0.000 0.883 124 P CB 0.056 31.790 31.700 0.057 0.000 0.788 125 L N -1.711 119.555 121.223 0.072 0.000 1.990 125 L HA -0.211 4.157 4.340 0.047 0.000 0.213 125 L C 2.502 179.421 176.870 0.081 0.000 1.072 125 L CA 1.900 56.781 54.840 0.068 0.000 0.755 125 L CB -0.865 41.230 42.059 0.061 0.000 0.889 125 L HN 0.007 nan 8.230 nan 0.000 0.432 126 M N -0.961 118.702 119.600 0.105 0.000 2.446 126 M HA -0.092 4.416 4.480 0.047 0.000 0.263 126 M C 0.770 177.134 176.300 0.106 0.000 1.066 126 M CA 1.075 56.449 55.300 0.123 0.000 1.087 126 M CB -0.093 32.613 32.600 0.176 0.000 1.406 126 M HN 0.156 nan 8.290 nan 0.000 0.459 131 P HA 0.587 nan 4.420 nan 0.000 0.274 131 P C -1.086 176.245 177.300 0.051 0.000 1.237 131 P CA -0.429 62.703 63.100 0.054 0.000 0.793 131 P CB 0.789 32.523 31.700 0.057 0.000 0.977 132 Q N 0.933 120.767 119.800 0.057 0.000 2.320 132 Q HA 0.288 4.656 4.340 0.047 0.000 0.272 132 Q C -0.938 175.094 176.000 0.054 0.000 1.023 132 Q CA -0.774 55.059 55.803 0.050 0.000 0.855 132 Q CB 1.460 30.225 28.738 0.045 0.000 1.367 132 Q HN 0.331 nan 8.270 nan 0.000 0.406 133 N N 1.073 119.801 118.700 0.046 0.000 2.297 133 N HA 0.428 5.196 4.740 0.047 0.000 0.232 133 N C -1.096 174.431 175.510 0.029 0.000 1.311 133 N CA 0.174 53.250 53.050 0.043 0.000 0.897 133 N CB 0.416 38.925 38.487 0.036 0.000 1.137 133 N HN 0.473 nan 8.380 nan 0.000 0.449 134 L N -0.028 121.194 121.223 -0.001 0.000 2.556 134 L HA 0.552 4.920 4.340 0.047 0.000 0.257 134 L C -1.732 175.058 176.870 -0.133 0.000 0.955 134 L CA -0.247 54.561 54.840 -0.054 0.000 0.850 134 L CB 1.566 43.583 42.059 -0.070 0.000 1.398 134 L HN 0.511 nan 8.230 nan 0.000 0.412 135 I N 3.927 124.427 120.570 -0.116 0.000 2.583 135 I HA 0.511 4.709 4.170 0.047 0.000 0.276 135 I C -0.402 175.616 176.117 -0.166 0.000 1.089 135 I CA -0.488 60.735 61.300 -0.128 0.000 1.103 135 I CB 1.638 39.702 38.000 0.107 0.000 1.209 135 I HN 0.771 nan 8.210 nan 0.000 0.484 136 A N 5.712 128.293 122.820 -0.399 0.000 2.276 136 A HA 0.622 4.970 4.320 0.047 0.000 0.300 136 A C -0.242 177.229 177.584 -0.188 0.000 1.235 136 A CA -0.364 51.530 52.037 -0.238 0.000 0.867 136 A CB 0.769 19.666 19.000 -0.171 0.000 1.137 136 A HN 0.683 nan 8.150 nan 0.000 0.527 137 Q N 1.500 121.164 119.800 -0.227 0.000 2.322 137 Q HA 0.723 5.091 4.340 0.047 0.000 0.265 137 Q C -0.856 175.034 176.000 -0.183 0.000 0.985 137 Q CA -0.185 55.402 55.803 -0.360 0.000 0.849 137 Q CB 1.605 29.743 28.738 -1.000 0.000 1.274 137 Q HN 0.817 nan 8.270 nan 0.000 0.449 138 S N 1.711 117.348 115.700 -0.105 0.000 2.556 138 S HA 0.280 4.778 4.470 0.047 0.000 0.280 138 S C -0.883 173.705 174.600 -0.020 0.000 1.141 138 S CA -1.182 56.991 58.200 -0.045 0.000 0.883 138 S CB 0.680 63.880 63.200 0.001 0.000 1.103 138 S HN 0.918 nan 8.310 nan 0.000 0.453 139 Q N 1.701 121.493 119.800 -0.014 0.000 2.394 139 Q HA 0.274 4.642 4.340 0.047 0.000 0.303 139 Q C 0.159 176.167 176.000 0.013 0.000 1.117 139 Q CA 0.132 55.937 55.803 0.003 0.000 0.966 139 Q CB -0.045 28.700 28.738 0.012 0.000 1.275 139 Q HN 0.903 nan 8.270 nan 0.000 0.429 140 S N 0.714 116.426 115.700 0.020 0.000 2.560 140 S HA 0.418 4.916 4.470 0.047 0.000 0.284 140 S C 1.082 175.692 174.600 0.017 0.000 1.327 140 S CA -0.130 58.084 58.200 0.022 0.000 1.055 140 S CB 0.788 64.002 63.200 0.025 0.000 0.868 140 S HN 1.495 nan 8.310 nan 0.000 0.506 141 G N 1.792 110.598 108.800 0.010 0.000 2.176 141 G HA2 -0.284 3.704 3.960 0.047 0.000 0.232 141 G HA3 -0.284 3.704 3.960 0.047 0.000 0.232 141 G C 0.656 175.548 174.900 -0.013 0.000 0.986 141 G CA 0.641 45.741 45.100 -0.000 0.000 0.643 141 G HN 1.320 nan 8.290 nan 0.000 0.522 142 T N -2.500 112.049 114.554 -0.008 0.000 2.939 142 T HA 0.442 4.820 4.350 0.047 0.000 0.254 142 T C 2.076 176.756 174.700 -0.032 0.000 1.041 142 T CA 1.812 63.903 62.100 -0.016 0.000 1.142 142 T CB 0.371 69.241 68.868 0.003 0.000 0.874 142 T HN 2.026 nan 8.240 nan 0.000 0.452 143 G N 0.855 109.640 108.800 -0.024 0.000 2.215 143 G HA2 -0.088 3.900 3.960 0.047 0.000 0.187 143 G HA3 -0.088 3.900 3.960 0.047 0.000 0.187 143 G C 0.634 175.510 174.900 -0.039 0.000 1.039 143 G CA 0.098 45.170 45.100 -0.046 0.000 0.771 143 G HN 0.410 nan 8.290 nan 0.000 0.507 144 K N -0.053 120.341 120.400 -0.011 0.000 2.026 144 K HA -0.063 4.285 4.320 0.047 0.000 0.208 144 K C 2.528 178.931 176.600 -0.330 0.000 1.048 144 K CA 1.859 58.140 56.287 -0.011 0.000 0.929 144 K CB -0.290 32.299 32.500 0.148 0.000 0.713 144 K HN 0.242 nan 8.250 nan 0.000 0.439 145 T N 1.228 115.576 114.554 -0.342 0.000 2.652 145 T HA -0.194 4.185 4.350 0.047 0.000 0.267 145 T C 2.022 176.164 174.700 -0.929 0.000 1.039 145 T CA 1.642 63.275 62.100 -0.778 0.000 1.153 145 T CB -0.339 68.336 68.868 -0.322 0.000 0.863 145 T HN 0.382 nan 8.240 nan 0.000 0.428 146 A N 1.240 123.831 122.820 -0.383 0.000 1.940 146 A HA 0.115 4.463 4.320 0.047 0.000 0.219 146 A C 2.586 180.049 177.584 -0.202 0.000 1.176 146 A CA 1.946 53.875 52.037 -0.179 0.000 0.631 146 A CB -1.064 18.014 19.000 0.130 0.000 0.814 146 A HN 0.526 nan 8.150 nan 0.000 0.446 147 A N 0.262 122.959 122.820 -0.206 0.000 1.835 147 A HA -0.011 4.337 4.320 0.047 0.000 0.215 147 A C 2.005 179.546 177.584 -0.072 0.000 1.199 147 A CA 1.803 53.811 52.037 -0.049 0.000 0.615 147 A CB -1.069 17.981 19.000 0.083 0.000 0.838 147 A HN 1.089 nan 8.150 nan 0.000 0.444 148 F N -0.268 119.580 119.950 -0.171 0.000 2.293 148 F HA 0.022 4.573 4.527 0.040 0.000 0.300 148 F C 1.807 177.555 175.800 -0.086 0.000 1.086 148 F CA 0.923 58.839 58.000 -0.140 0.000 1.375 148 F CB -1.203 37.554 39.000 -0.404 0.000 1.045 148 F HN -0.018 nan 8.300 nan 0.000 0.516 149 V N 0.979 120.621 119.914 -0.452 0.000 2.343 149 V HA -0.261 3.887 4.120 0.047 0.000 0.247 149 V C 2.531 178.581 176.094 -0.073 0.000 1.051 149 V CA 1.831 64.003 62.300 -0.214 0.000 1.036 149 V CB -0.655 30.966 31.823 -0.337 0.000 0.654 149 V HN 0.472 nan 8.190 nan 0.000 0.451 150 L N 0.404 121.590 121.223 -0.061 0.000 2.141 150 L HA -0.052 4.316 4.340 0.047 0.000 0.209 150 L C 2.388 179.288 176.870 0.050 0.000 1.094 150 L CA 2.198 57.044 54.840 0.010 0.000 0.763 150 L CB -0.806 41.283 42.059 0.051 0.000 0.908 150 L HN 0.239 nan 8.230 nan 0.000 0.437 151 A N -0.828 122.043 122.820 0.085 0.000 1.855 151 A HA -0.212 4.136 4.320 0.047 0.000 0.215 151 A C 2.261 179.894 177.584 0.081 0.000 1.191 151 A CA 1.960 54.064 52.037 0.112 0.000 0.613 151 A CB -0.507 18.598 19.000 0.175 0.000 0.829 151 A HN 0.459 nan 8.150 nan 0.000 0.442 152 M N -0.399 119.250 119.600 0.082 0.000 2.073 152 M HA -0.160 4.348 4.480 0.047 0.000 0.258 152 M C 2.090 178.375 176.300 -0.025 0.000 1.070 152 M CA 1.612 56.936 55.300 0.041 0.000 1.103 152 M CB -0.592 32.038 32.600 0.050 0.000 1.321 152 M HN 0.354 nan 8.290 nan 0.000 0.405 153 L N -0.971 120.224 121.223 -0.047 0.000 2.191 153 L HA -0.176 4.192 4.340 0.047 0.000 0.212 153 L C 2.484 179.302 176.870 -0.086 0.000 1.103 153 L CA 0.773 55.537 54.840 -0.126 0.000 0.769 153 L CB -0.639 41.371 42.059 -0.080 0.000 0.908 153 L HN 0.279 nan 8.230 nan 0.000 0.438 154 S N -0.960 114.742 115.700 0.003 0.000 2.402 154 S HA -0.124 4.374 4.470 0.047 0.000 0.229 154 S C 1.948 176.564 174.600 0.027 0.000 1.021 154 S CA 0.893 59.118 58.200 0.043 0.000 0.974 154 S CB 0.026 63.264 63.200 0.064 0.000 0.800 154 S HN 0.437 nan 8.310 nan 0.000 0.484 155 Q N 0.783 120.588 119.800 0.007 0.000 2.013 155 Q HA 0.113 4.481 4.340 0.047 0.000 0.195 155 Q C 0.860 176.843 176.000 -0.028 0.000 0.974 155 Q CA 0.372 56.180 55.803 0.008 0.000 0.826 155 Q CB -0.940 27.812 28.738 0.023 0.000 0.895 155 Q HN 0.294 nan 8.270 nan 0.000 0.448 156 V N 3.613 123.481 119.914 -0.076 0.000 2.889 156 V HA -0.173 3.975 4.120 0.047 0.000 0.293 156 V C 0.559 176.583 176.094 -0.116 0.000 1.273 156 V CA 0.981 63.205 62.300 -0.126 0.000 1.365 156 V CB -0.142 31.550 31.823 -0.219 0.000 0.837 156 V HN 0.242 nan 8.190 nan 0.000 0.492 157 E N 7.756 127.896 120.200 -0.100 0.000 2.103 157 E HA 0.233 4.611 4.350 0.047 0.000 0.254 157 E C -1.770 174.764 176.600 -0.110 0.000 0.940 157 E CA -1.841 54.515 56.400 -0.072 0.000 0.771 157 E CB 1.439 31.109 29.700 -0.051 0.000 1.153 157 E HN 0.494 nan 8.360 nan 0.000 0.428 158 P HA -0.112 nan 4.420 nan 0.000 0.226 158 P C 0.865 178.128 177.300 -0.062 0.000 1.146 158 P CA 0.694 63.747 63.100 -0.078 0.000 0.773 158 P CB 0.339 32.041 31.700 0.004 0.000 0.772 159 A N -1.200 121.591 122.820 -0.047 0.000 2.238 159 A HA 0.012 4.360 4.320 0.047 0.000 0.208 159 A C 0.617 178.162 177.584 -0.064 0.000 1.177 159 A CA 0.289 52.307 52.037 -0.031 0.000 0.804 159 A CB -0.978 18.021 19.000 -0.001 0.000 0.823 159 A HN 0.264 nan 8.150 nan 0.000 0.482 160 N N 1.190 119.789 118.700 -0.168 0.000 2.501 160 N HA 0.219 4.987 4.740 0.047 0.000 0.245 160 N C -0.757 174.458 175.510 -0.492 0.000 0.974 160 N CA -0.576 52.276 53.050 -0.330 0.000 0.941 160 N CB 0.969 39.129 38.487 -0.544 0.000 1.122 160 N HN -0.071 nan 8.380 nan 0.000 0.507 161 K N 3.239 123.533 120.400 -0.175 0.000 2.715 161 K HA 0.086 4.434 4.320 0.047 0.000 0.248 161 K C -1.030 175.612 176.600 0.070 0.000 1.276 161 K CA 0.059 56.312 56.287 -0.056 0.000 1.209 161 K CB -1.197 31.327 32.500 0.041 0.000 1.509 161 K HN 0.628 nan 8.250 nan 0.000 0.261 162 Y N -3.256 117.057 120.300 0.022 0.000 2.641 162 Y HA 0.422 4.998 4.550 0.043 0.000 0.333 162 Y C -3.122 172.800 175.900 0.037 0.000 1.174 162 Y CA -3.236 54.883 58.100 0.032 0.000 1.057 162 Y CB 0.621 39.101 38.460 0.033 0.000 1.322 162 Y HN -0.094 nan 8.280 nan 0.000 0.457 163 P HA 0.120 nan 4.420 nan 0.000 0.264 163 P C -0.544 176.865 177.300 0.183 0.000 1.193 163 P CA 0.467 63.666 63.100 0.164 0.000 0.763 163 P CB 0.754 32.570 31.700 0.193 0.000 0.810 164 Q N 0.497 120.345 119.800 0.081 0.000 2.210 164 Q HA 0.198 4.566 4.340 0.047 0.000 0.252 164 Q C -0.412 175.631 176.000 0.071 0.000 0.811 164 Q CA 0.300 56.150 55.803 0.079 0.000 0.953 164 Q CB 0.722 29.454 28.738 -0.009 0.000 1.136 164 Q HN 0.410 nan 8.270 nan 0.000 0.491 165 C N 1.368 120.701 119.300 0.055 0.000 2.482 165 C HA 0.662 5.150 4.460 0.047 0.000 0.317 165 C C -1.137 173.889 174.990 0.061 0.000 1.197 165 C CA -0.941 58.111 59.018 0.057 0.000 1.432 165 C CB 1.279 29.032 27.740 0.022 0.000 2.062 165 C HN 0.323 nan 8.230 nan 0.000 0.471 166 L N 3.520 124.794 121.223 0.085 0.000 2.349 166 L HA 0.736 5.104 4.340 0.047 0.000 0.278 166 L C -0.593 176.244 176.870 -0.056 0.000 0.996 166 L CA -0.075 54.810 54.840 0.076 0.000 0.825 166 L CB 1.031 43.215 42.059 0.207 0.000 1.243 166 L HN 0.882 nan 8.230 nan 0.000 0.412 167 C N 6.182 125.414 119.300 -0.114 0.000 2.379 167 C HA 0.651 5.139 4.460 0.047 0.000 0.323 167 C C -0.511 174.349 174.990 -0.217 0.000 1.262 167 C CA -0.889 57.986 59.018 -0.239 0.000 1.581 167 C CB 0.440 28.078 27.740 -0.171 0.000 2.221 167 C HN 0.797 nan 8.230 nan 0.000 0.497 168 L N 5.437 126.474 121.223 -0.309 0.000 2.287 168 L HA 0.454 4.822 4.340 0.047 0.000 0.287 168 L C 0.246 177.016 176.870 -0.168 0.000 1.022 168 L CA 0.149 54.877 54.840 -0.187 0.000 0.814 168 L CB 1.619 43.593 42.059 -0.141 0.000 1.217 168 L HN 0.680 nan 8.230 nan 0.000 0.420 169 S N 3.423 119.057 115.700 -0.109 0.000 2.578 169 S HA 0.434 4.932 4.470 0.047 0.000 0.301 169 S C -1.802 172.725 174.600 -0.121 0.000 1.091 169 S CA -1.144 57.001 58.200 -0.091 0.000 1.032 169 S CB 2.223 65.399 63.200 -0.039 0.000 1.064 169 S HN 0.390 nan 8.310 nan 0.000 0.508 170 P HA 0.006 nan 4.420 nan 0.000 0.219 170 P C 0.512 177.696 177.300 -0.194 0.000 1.150 170 P CA 0.990 63.944 63.100 -0.243 0.000 0.814 170 P CB 0.096 31.704 31.700 -0.154 0.000 0.787 171 T N -6.345 108.168 114.554 -0.070 0.000 2.812 171 T HA 0.275 4.653 4.350 0.047 0.000 0.294 171 T C 0.253 174.989 174.700 0.061 0.000 1.159 171 T CA -0.678 61.431 62.100 0.013 0.000 1.008 171 T CB 0.583 69.467 68.868 0.027 0.000 1.289 171 T HN -0.120 nan 8.240 nan 0.000 0.514 172 Y N 1.101 121.385 120.300 -0.026 0.000 2.220 172 Y HA 0.088 4.666 4.550 0.046 0.000 0.291 172 Y C 2.124 177.994 175.900 -0.049 0.000 1.129 172 Y CA 1.873 59.952 58.100 -0.036 0.000 1.161 172 Y CB -0.439 37.997 38.460 -0.039 0.000 0.997 172 Y HN 0.777 nan 8.280 nan 0.000 0.522 173 E N 0.557 120.610 120.200 -0.246 0.000 2.106 173 E HA -0.128 4.250 4.350 0.047 0.000 0.192 173 E C 2.164 178.643 176.600 -0.201 0.000 0.984 173 E CA 1.546 57.751 56.400 -0.324 0.000 0.806 173 E CB -0.386 29.224 29.700 -0.152 0.000 0.750 173 E HN 0.499 nan 8.360 nan 0.000 0.458 174 L N 0.178 121.339 121.223 -0.103 0.000 2.093 174 L HA -0.096 4.272 4.340 0.047 0.000 0.208 174 L C 2.381 179.228 176.870 -0.039 0.000 1.085 174 L CA 0.945 55.751 54.840 -0.057 0.000 0.755 174 L CB -0.422 41.618 42.059 -0.032 0.000 0.904 174 L HN 0.164 nan 8.230 nan 0.000 0.435 175 A N -0.012 122.789 122.820 -0.032 0.000 1.933 175 A HA -0.181 4.168 4.320 0.047 0.000 0.218 175 A C 2.248 179.885 177.584 0.087 0.000 1.175 175 A CA 1.412 53.479 52.037 0.050 0.000 0.628 175 A CB -0.667 18.399 19.000 0.110 0.000 0.814 175 A HN 0.368 nan 8.150 nan 0.000 0.444 176 L N -0.839 120.306 121.223 -0.130 0.000 2.201 176 L HA -0.188 4.180 4.340 0.047 0.000 0.212 176 L C 2.856 179.685 176.870 -0.069 0.000 1.105 176 L CA 0.858 55.572 54.840 -0.211 0.000 0.775 176 L CB -0.286 41.488 42.059 -0.475 0.000 0.913 176 L HN 0.404 nan 8.230 nan 0.000 0.440 177 Q N -0.606 119.158 119.800 -0.061 0.000 2.020 177 Q HA -0.130 4.238 4.340 0.047 0.000 0.198 177 Q C 2.254 178.257 176.000 0.004 0.000 0.974 177 Q CA 1.986 57.769 55.803 -0.033 0.000 0.829 177 Q CB -0.687 28.030 28.738 -0.035 0.000 0.894 177 Q HN 0.416 nan 8.270 nan 0.000 0.433 178 T N 0.684 115.259 114.554 0.034 0.000 2.699 178 T HA -0.171 4.207 4.350 0.047 0.000 0.268 178 T C 1.784 176.517 174.700 0.055 0.000 1.036 178 T CA 1.540 63.673 62.100 0.056 0.000 1.147 178 T CB -0.674 68.272 68.868 0.129 0.000 0.862 178 T HN 0.564 nan 8.240 nan 0.000 0.446 179 G N 1.561 110.434 108.800 0.122 0.000 2.450 179 G HA2 -0.236 3.752 3.960 0.047 0.000 0.220 179 G HA3 -0.236 3.752 3.960 0.047 0.000 0.220 179 G C 1.624 176.575 174.900 0.085 0.000 1.130 179 G CA 0.668 45.861 45.100 0.155 0.000 0.760 179 G HN 0.418 nan 8.290 nan 0.000 0.557 180 K N -0.015 120.414 120.400 0.048 0.000 2.057 180 K HA -0.024 4.324 4.320 0.047 0.000 0.206 180 K C 2.655 179.233 176.600 -0.035 0.000 1.050 180 K CA 1.109 57.397 56.287 0.001 0.000 0.935 180 K CB -0.324 32.165 32.500 -0.018 0.000 0.715 180 K HN 0.278 nan 8.250 nan 0.000 0.439 181 V N 2.208 122.094 119.914 -0.047 0.000 2.255 181 V HA -0.282 3.866 4.120 0.047 0.000 0.247 181 V C 2.322 178.359 176.094 -0.095 0.000 1.051 181 V CA 1.731 63.980 62.300 -0.085 0.000 1.018 181 V CB -0.549 31.209 31.823 -0.109 0.000 0.641 181 V HN 0.258 nan 8.190 nan 0.000 0.445 182 I N 0.213 120.738 120.570 -0.074 0.000 2.118 182 I HA -0.318 3.880 4.170 0.047 0.000 0.241 182 I C 2.636 178.711 176.117 -0.070 0.000 1.070 182 I CA 2.134 63.391 61.300 -0.071 0.000 1.327 182 I CB -0.591 37.374 38.000 -0.058 0.000 1.034 182 I HN 0.379 nan 8.210 nan 0.000 0.405 183 E N 0.176 120.344 120.200 -0.054 0.000 2.153 183 E HA -0.291 4.087 4.350 0.047 0.000 0.194 183 E C 2.161 178.703 176.600 -0.097 0.000 0.988 183 E CA 1.136 57.502 56.400 -0.058 0.000 0.811 183 E CB -0.136 29.548 29.700 -0.027 0.000 0.746 183 E HN 0.517 nan 8.360 nan 0.000 0.466 184 Q N 0.236 119.971 119.800 -0.109 0.000 2.096 184 Q HA -0.070 4.298 4.340 0.047 0.000 0.197 184 Q C 2.126 178.014 176.000 -0.186 0.000 0.964 184 Q CA 0.849 56.561 55.803 -0.151 0.000 0.838 184 Q CB 0.059 28.714 28.738 -0.139 0.000 0.906 184 Q HN 0.284 nan 8.270 nan 0.000 0.444 185 M N -0.772 118.732 119.600 -0.159 0.000 2.349 185 M HA 0.038 4.546 4.480 0.047 0.000 0.266 185 M C 1.096 177.358 176.300 -0.063 0.000 1.076 185 M CA 1.327 56.539 55.300 -0.145 0.000 1.126 185 M CB 0.278 32.790 32.600 -0.147 0.000 1.392 185 M HN 0.265 nan 8.290 nan 0.000 0.440 186 G N 0.395 109.166 108.800 -0.048 0.000 3.523 186 G HA2 0.048 4.036 3.960 0.047 0.000 0.270 186 G HA3 0.048 4.036 3.960 0.047 0.000 0.270 186 G C 1.042 175.946 174.900 0.007 0.000 1.134 186 G CA -0.230 44.908 45.100 0.064 0.000 0.825 186 G HN 0.604 nan 8.290 nan 0.000 0.534 187 K N -0.404 119.873 120.400 -0.205 0.000 2.211 187 K HA 0.020 4.368 4.320 0.047 0.000 0.203 187 K C 0.859 177.231 176.600 -0.380 0.000 1.050 187 K CA 0.790 56.859 56.287 -0.363 0.000 0.945 187 K CB -0.268 31.875 32.500 -0.595 0.000 0.732 187 K HN 0.205 nan 8.250 nan 0.000 0.451 188 F N 0.501 120.438 119.950 -0.022 0.000 2.664 188 F HA 0.228 4.781 4.527 0.044 0.000 0.301 188 F C -0.294 175.410 175.800 -0.161 0.000 1.126 188 F CA -0.606 57.339 58.000 -0.092 0.000 1.373 188 F CB -0.335 38.580 39.000 -0.141 0.000 1.042 188 F HN -0.100 nan 8.300 nan 0.000 0.535 189 Y N 2.592 122.921 120.300 0.049 0.000 2.491 189 Y HA 0.239 4.817 4.550 0.046 0.000 0.334 189 Y C -1.168 174.732 175.900 0.000 0.000 0.969 189 Y CA -2.471 55.642 58.100 0.022 0.000 1.241 189 Y CB 0.649 39.106 38.460 -0.005 0.000 1.105 189 Y HN -0.106 nan 8.280 nan 0.000 0.503 190 P HA -0.252 nan 4.420 nan 0.000 0.214 190 P C -0.102 177.240 177.300 0.070 0.000 1.172 190 P CA 1.795 64.941 63.100 0.076 0.000 0.925 190 P CB 0.448 32.182 31.700 0.057 0.000 0.793 191 E N -0.658 119.589 120.200 0.078 0.000 2.511 191 E HA 0.221 4.599 4.350 0.047 0.000 0.214 191 E C -0.066 176.547 176.600 0.021 0.000 1.062 191 E CA -0.547 55.878 56.400 0.041 0.000 1.213 191 E CB -0.157 29.561 29.700 0.030 0.000 1.214 191 E HN 0.123 nan 8.360 nan 0.000 0.441 192 L N 1.462 122.701 121.223 0.027 0.000 2.281 192 L HA 0.308 4.677 4.340 0.047 0.000 0.285 192 L C -0.666 176.182 176.870 -0.036 0.000 1.074 192 L CA -0.182 54.636 54.840 -0.037 0.000 0.817 192 L CB 0.381 42.390 42.059 -0.083 0.000 1.168 192 L HN -0.263 nan 8.230 nan 0.000 0.434 193 K N 4.231 124.602 120.400 -0.049 0.000 2.267 193 K HA 0.727 5.075 4.320 0.047 0.000 0.246 193 K C -1.546 175.020 176.600 -0.057 0.000 0.954 193 K CA -0.529 55.736 56.287 -0.036 0.000 0.824 193 K CB 1.840 34.331 32.500 -0.015 0.000 1.167 193 K HN 0.522 nan 8.250 nan 0.000 0.431 194 L N 0.921 122.106 121.223 -0.064 0.000 2.386 194 L HA 0.821 5.189 4.340 0.047 0.000 0.271 194 L C -1.403 175.377 176.870 -0.149 0.000 0.993 194 L CA -0.444 54.311 54.840 -0.143 0.000 0.819 194 L CB 1.807 43.745 42.059 -0.202 0.000 1.294 194 L HN 0.675 nan 8.230 nan 0.000 0.414 195 A N 3.925 126.642 122.820 -0.171 0.000 2.355 195 A HA 0.685 5.033 4.320 0.047 0.000 0.317 195 A C -1.815 175.648 177.584 -0.203 0.000 1.094 195 A CA -0.365 51.641 52.037 -0.051 0.000 0.764 195 A CB 0.709 19.808 19.000 0.165 0.000 1.230 195 A HN 0.613 nan 8.150 nan 0.000 0.448 196 Y N 1.438 121.786 120.300 0.081 0.000 2.434 196 Y HA 0.447 5.027 4.550 0.049 0.000 0.341 196 Y C 0.931 176.739 175.900 -0.153 0.000 0.965 196 Y CA -0.096 58.002 58.100 -0.003 0.000 1.205 196 Y CB 1.526 40.026 38.460 0.067 0.000 1.121 196 Y HN 0.749 nan 8.280 nan 0.000 0.507 197 A N 4.586 127.183 122.820 -0.370 0.000 3.056 197 A HA 0.505 4.853 4.320 0.047 0.000 0.274 197 A C -0.189 177.093 177.584 -0.502 0.000 1.661 197 A CA -0.344 51.059 52.037 -1.056 0.000 1.363 197 A CB -1.145 16.941 19.000 -1.523 0.000 1.139 197 A HN 0.552 nan 8.150 nan 0.000 0.598 198 V N -1.193 118.594 119.914 -0.211 0.000 2.960 198 V HA 0.657 4.805 4.120 0.047 0.000 0.315 198 V C 0.083 176.117 176.094 -0.100 0.000 1.087 198 V CA -1.580 60.661 62.300 -0.099 0.000 0.982 198 V CB 1.233 33.066 31.823 0.018 0.000 1.039 198 V HN 0.622 nan 8.190 nan 0.000 0.437 199 R N 1.378 121.818 120.500 -0.100 0.000 2.585 199 R HA 0.457 4.825 4.340 0.047 0.000 0.275 199 R C 1.287 177.506 176.300 -0.136 0.000 1.018 199 R CA 1.592 57.644 56.100 -0.081 0.000 1.072 199 R CB 0.343 30.602 30.300 -0.068 0.000 0.953 199 R HN 1.705 nan 8.270 nan 0.000 0.419 200 G N 1.736 110.492 108.800 -0.073 0.000 2.144 200 G HA2 -0.249 3.739 3.960 0.047 0.000 0.218 200 G HA3 -0.249 3.739 3.960 0.047 0.000 0.218 200 G C -0.321 174.561 174.900 -0.031 0.000 0.988 200 G CA -0.053 44.997 45.100 -0.083 0.000 0.659 200 G HN 0.593 nan 8.290 nan 0.000 0.522 201 N N 0.677 119.396 118.700 0.030 0.000 2.762 201 N HA 0.341 5.109 4.740 0.047 0.000 0.252 201 N C 0.200 175.799 175.510 0.149 0.000 1.269 201 N CA -0.344 52.769 53.050 0.105 0.000 0.799 201 N CB 0.404 38.997 38.487 0.176 0.000 1.173 201 N HN 0.731 nan 8.380 nan 0.000 0.516 202 K N 1.325 121.766 120.400 0.068 0.000 2.202 202 K HA 0.427 4.775 4.320 0.047 0.000 0.264 202 K C -0.460 176.103 176.600 -0.061 0.000 1.010 202 K CA -0.347 55.955 56.287 0.026 0.000 0.940 202 K CB 1.195 33.706 32.500 0.018 0.000 0.983 202 K HN 0.184 nan 8.250 nan 0.000 0.475 203 L N 1.058 122.166 121.223 -0.190 0.000 2.313 203 L HA 0.372 4.740 4.340 0.047 0.000 0.268 203 L C 0.183 176.982 176.870 -0.118 0.000 1.010 203 L CA -1.222 53.433 54.840 -0.309 0.000 0.814 203 L CB 1.657 43.193 42.059 -0.871 0.000 1.304 203 L HN 0.866 nan 8.230 nan 0.000 0.441 204 E N 0.497 120.663 120.200 -0.056 0.000 2.283 204 E HA 0.361 4.739 4.350 0.047 0.000 0.267 204 E C -0.817 175.856 176.600 0.120 0.000 1.045 204 E CA -1.064 55.352 56.400 0.028 0.000 0.884 204 E CB 0.782 30.491 29.700 0.015 0.000 1.106 204 E HN 0.455 nan 8.360 nan 0.000 0.408 205 R N 1.395 121.951 120.500 0.094 0.000 2.486 205 R HA 0.126 4.494 4.340 0.047 0.000 0.304 205 R C 0.924 177.268 176.300 0.074 0.000 0.913 205 R CA 0.595 56.745 56.100 0.082 0.000 1.124 205 R CB -1.283 29.035 30.300 0.030 0.000 0.891 205 R HN 0.902 nan 8.270 nan 0.000 0.410 206 G N 2.339 111.151 108.800 0.021 0.000 2.422 206 G HA2 -0.388 3.600 3.960 0.047 0.000 0.301 206 G HA3 -0.388 3.600 3.960 0.047 0.000 0.301 206 G C -0.076 174.854 174.900 0.051 0.000 0.981 206 G CA 0.769 45.827 45.100 -0.070 0.000 0.994 206 G HN 1.001 nan 8.290 nan 0.000 0.514 207 Q N -1.335 118.578 119.800 0.189 0.000 2.340 207 Q HA 0.663 5.031 4.340 0.047 0.000 0.249 207 Q C 0.039 176.132 176.000 0.154 0.000 0.957 207 Q CA 0.047 55.920 55.803 0.117 0.000 0.882 207 Q CB 0.795 29.562 28.738 0.049 0.000 1.235 207 Q HN 0.605 nan 8.270 nan 0.000 0.439 208 K N 3.636 124.081 120.400 0.075 0.000 2.265 208 K HA 0.320 4.668 4.320 0.047 0.000 0.267 208 K C -0.289 176.344 176.600 0.055 0.000 0.994 208 K CA -0.809 55.524 56.287 0.077 0.000 0.860 208 K CB 0.734 33.265 32.500 0.051 0.000 1.099 208 K HN 0.636 nan 8.250 nan 0.000 0.448 209 I N 3.563 124.163 120.570 0.049 0.000 2.752 209 I HA -0.090 4.108 4.170 0.047 0.000 0.286 209 I C 1.392 177.561 176.117 0.087 0.000 1.180 209 I CA 0.723 62.042 61.300 0.032 0.000 1.404 209 I CB 0.191 38.225 38.000 0.056 0.000 1.389 209 I HN 0.837 nan 8.210 nan 0.000 0.549 210 S N 4.019 119.756 115.700 0.062 0.000 2.575 210 S HA 0.120 4.618 4.470 0.047 0.000 0.215 210 S C 0.469 175.094 174.600 0.040 0.000 0.966 210 S CA -0.447 57.792 58.200 0.065 0.000 0.911 210 S CB -0.034 63.193 63.200 0.044 0.000 0.780 210 S HN 0.612 nan 8.310 nan 0.000 0.514 211 E N 1.768 121.996 120.200 0.045 0.000 2.289 211 E HA 0.356 4.734 4.350 0.047 0.000 0.278 211 E C 0.504 177.107 176.600 0.005 0.000 1.032 211 E CA -0.225 56.186 56.400 0.019 0.000 0.854 211 E CB 0.783 30.500 29.700 0.029 0.000 1.046 211 E HN 0.205 nan 8.360 nan 0.000 0.409 212 Q N 1.366 121.138 119.800 -0.046 0.000 2.230 212 Q HA 0.119 4.487 4.340 0.047 0.000 0.202 212 Q C 0.074 176.044 176.000 -0.049 0.000 0.963 212 Q CA 0.879 56.633 55.803 -0.082 0.000 0.866 212 Q CB 0.202 28.860 28.738 -0.133 0.000 0.931 212 Q HN 0.515 nan 8.270 nan 0.000 0.452 213 I N 0.063 120.603 120.570 -0.049 0.000 2.569 213 I HA 0.392 4.590 4.170 0.047 0.000 0.296 213 I C -0.965 175.123 176.117 -0.049 0.000 1.028 213 I CA -1.163 60.108 61.300 -0.049 0.000 1.082 213 I CB 2.261 40.212 38.000 -0.082 0.000 1.264 213 I HN -0.306 nan 8.210 nan 0.000 0.429 214 V N 6.596 126.492 119.914 -0.030 0.000 2.531 214 V HA 0.528 4.676 4.120 0.047 0.000 0.301 214 V C -0.246 175.789 176.094 -0.098 0.000 1.034 214 V CA -0.415 61.860 62.300 -0.041 0.000 0.865 214 V CB 2.300 34.165 31.823 0.069 0.000 0.995 214 V HN 0.473 nan 8.190 nan 0.000 0.424 215 I N 3.421 123.883 120.570 -0.180 0.000 2.569 215 I HA 0.934 5.132 4.170 0.047 0.000 0.296 215 I C 0.443 176.499 176.117 -0.102 0.000 1.028 215 I CA -0.388 60.831 61.300 -0.134 0.000 1.082 215 I CB 2.251 40.177 38.000 -0.125 0.000 1.264 215 I HN 0.790 nan 8.210 nan 0.000 0.429 216 G N 2.296 111.046 108.800 -0.083 0.000 2.441 216 G HA2 0.456 4.444 3.960 0.047 0.000 0.294 216 G HA3 0.456 4.444 3.960 0.047 0.000 0.294 216 G C -1.073 173.785 174.900 -0.069 0.000 1.393 216 G CA -0.572 44.473 45.100 -0.092 0.000 0.796 216 G HN 0.577 nan 8.290 nan 0.000 0.494 217 T N -0.509 114.012 114.554 -0.055 0.000 2.856 217 T HA 0.529 4.907 4.350 0.047 0.000 0.292 217 T C -1.581 173.124 174.700 0.007 0.000 0.980 217 T CA -1.387 60.703 62.100 -0.015 0.000 1.091 217 T CB 1.990 70.883 68.868 0.041 0.000 0.936 217 T HN 0.127 nan 8.240 nan 0.000 0.503 218 P HA -0.153 nan 4.420 nan 0.000 0.218 218 P C 1.813 179.176 177.300 0.103 0.000 1.152 218 P CA 1.556 64.731 63.100 0.124 0.000 0.857 218 P CB -0.328 31.513 31.700 0.235 0.000 0.787 219 G N -1.148 107.719 108.800 0.112 0.000 2.480 219 G HA2 -0.262 3.726 3.960 0.047 0.000 0.216 219 G HA3 -0.262 3.726 3.960 0.047 0.000 0.216 219 G C 1.490 176.407 174.900 0.028 0.000 1.200 219 G CA 1.731 46.870 45.100 0.064 0.000 0.782 219 G HN 0.198 nan 8.290 nan 0.000 0.554 220 T N 0.557 115.086 114.554 -0.041 0.000 2.857 220 T HA -0.029 4.349 4.350 0.047 0.000 0.266 220 T C 2.510 177.042 174.700 -0.281 0.000 1.048 220 T CA 0.921 62.938 62.100 -0.139 0.000 1.139 220 T CB -0.166 68.546 68.868 -0.260 0.000 0.874 220 T HN 0.032 nan 8.240 nan 0.000 0.455 221 V N 1.708 121.466 119.914 -0.261 0.000 2.490 221 V HA -0.115 4.033 4.120 0.047 0.000 0.250 221 V C 2.356 178.490 176.094 0.066 0.000 1.061 221 V CA 1.022 63.221 62.300 -0.168 0.000 1.064 221 V CB -0.660 31.121 31.823 -0.070 0.000 0.670 221 V HN 0.308 nan 8.190 nan 0.000 0.461 222 L N 0.522 121.793 121.223 0.079 0.000 1.970 222 L HA -0.214 4.154 4.340 0.047 0.000 0.212 222 L C 2.243 179.228 176.870 0.191 0.000 1.071 222 L CA 2.204 57.120 54.840 0.126 0.000 0.751 222 L CB -0.979 41.141 42.059 0.102 0.000 0.889 222 L HN 0.362 nan 8.230 nan 0.000 0.432 223 D N -1.548 118.996 120.400 0.241 0.000 2.144 223 D HA -0.229 4.439 4.640 0.047 0.000 0.199 223 D C 1.935 178.532 176.300 0.496 0.000 0.984 223 D CA 1.292 55.491 54.000 0.332 0.000 0.834 223 D CB -0.290 40.724 40.800 0.357 0.000 0.955 223 D HN 0.460 nan 8.370 nan 0.000 0.465 224 W N 0.707 122.120 121.300 0.188 0.000 2.525 224 W HA -0.063 4.624 4.660 0.045 0.000 0.259 224 W C 2.051 178.718 176.519 0.247 0.000 1.253 224 W CA -0.058 57.441 57.345 0.257 0.000 1.262 224 W CB -0.761 28.770 29.460 0.117 0.000 1.122 224 W HN 0.069 nan 8.180 nan 0.000 0.607 225 C N -1.666 117.855 119.300 0.368 0.000 3.070 225 C HA 0.181 4.669 4.460 0.047 0.000 0.280 225 C C 2.422 177.496 174.990 0.140 0.000 1.264 225 C CA 0.359 59.511 59.018 0.223 0.000 1.690 225 C CB -0.802 27.042 27.740 0.174 0.000 2.049 225 C HN 0.110 nan 8.230 nan 0.000 0.636 226 S N 0.900 116.690 115.700 0.150 0.000 2.433 226 S HA 0.163 4.662 4.470 0.047 0.000 0.216 226 S C 1.533 176.143 174.600 0.017 0.000 1.031 226 S CA 0.899 59.146 58.200 0.079 0.000 0.931 226 S CB -0.316 62.937 63.200 0.089 0.000 0.875 226 S HN 0.676 nan 8.310 nan 0.000 0.553 231 I N 1.298 121.997 120.570 0.216 0.000 2.569 231 I HA 0.393 4.591 4.170 0.047 0.000 0.296 231 I C -1.079 175.099 176.117 0.102 0.000 1.028 231 I CA -0.732 60.675 61.300 0.178 0.000 1.082 231 I CB 1.896 40.047 38.000 0.251 0.000 1.264 231 I HN -0.072 nan 8.210 nan 0.000 0.429 232 D N 7.358 127.798 120.400 0.067 0.000 2.485 232 D HA 0.301 4.969 4.640 0.047 0.000 0.221 232 D C -1.781 174.545 176.300 0.043 0.000 1.112 232 D CA -2.265 51.746 54.000 0.018 0.000 0.911 232 D CB 1.403 42.169 40.800 -0.057 0.000 1.019 232 D HN 0.126 nan 8.370 nan 0.000 0.516 233 P HA -0.207 nan 4.420 nan 0.000 0.217 233 P C 1.200 178.521 177.300 0.036 0.000 1.148 233 P CA 1.152 64.283 63.100 0.051 0.000 0.834 233 P CB 0.281 31.999 31.700 0.031 0.000 0.783 234 K N 0.979 121.389 120.400 0.015 0.000 2.089 234 K HA -0.183 4.165 4.320 0.047 0.000 0.210 234 K C 1.332 177.950 176.600 0.030 0.000 1.048 234 K CA 1.704 57.996 56.287 0.008 0.000 0.926 234 K CB -0.424 32.068 32.500 -0.014 0.000 0.714 234 K HN 0.045 nan 8.250 nan 0.000 0.448 235 K N 0.325 120.751 120.400 0.044 0.000 2.504 235 K HA 0.108 4.457 4.320 0.047 0.000 0.199 235 K C -0.457 176.236 176.600 0.155 0.000 1.028 235 K CA -0.179 56.172 56.287 0.107 0.000 1.164 235 K CB 0.338 32.901 32.500 0.105 0.000 0.877 235 K HN 0.108 nan 8.250 nan 0.000 0.508 236 I N 2.101 122.738 120.570 0.113 0.000 2.291 236 I HA 0.065 4.263 4.170 0.047 0.000 0.292 236 I C 0.964 177.143 176.117 0.103 0.000 1.064 236 I CA 0.126 61.497 61.300 0.119 0.000 1.269 236 I CB 1.014 39.086 38.000 0.119 0.000 1.418 236 I HN 0.078 nan 8.210 nan 0.000 0.485 237 K N 3.762 124.222 120.400 0.101 0.000 2.186 237 K HA 0.144 4.492 4.320 0.047 0.000 0.202 237 K C 0.227 176.887 176.600 0.100 0.000 1.052 237 K CA 0.804 57.144 56.287 0.087 0.000 0.965 237 K CB 0.447 32.990 32.500 0.073 0.000 0.746 237 K HN 0.321 nan 8.250 nan 0.000 0.457 238 V N 1.241 121.225 119.914 0.117 0.000 2.709 238 V HA 0.354 4.502 4.120 0.047 0.000 0.308 238 V C -1.435 174.779 176.094 0.202 0.000 1.062 238 V CA -0.954 61.430 62.300 0.139 0.000 0.901 238 V CB 1.787 33.673 31.823 0.105 0.000 1.003 238 V HN 0.058 nan 8.190 nan 0.000 0.425 239 F N 4.560 124.532 119.950 0.036 0.000 2.529 239 F HA 0.828 5.377 4.527 0.037 0.000 0.320 239 F C -0.939 174.867 175.800 0.009 0.000 1.118 239 F CA -0.495 57.515 58.000 0.017 0.000 0.915 239 F CB 1.840 40.849 39.000 0.015 0.000 1.161 239 F HN 0.271 nan 8.300 nan 0.000 0.445 240 V N 7.289 126.779 119.914 -0.707 0.000 2.577 240 V HA 0.370 4.519 4.120 0.047 0.000 0.303 240 V C -0.927 174.677 176.094 -0.816 0.000 1.042 240 V CA -0.772 61.159 62.300 -0.615 0.000 0.872 240 V CB 1.939 33.389 31.823 -0.622 0.000 0.998 240 V HN 0.728 nan 8.190 nan 0.000 0.423 241 L N 3.959 124.876 121.223 -0.511 0.000 2.321 241 L HA 0.515 4.883 4.340 0.047 0.000 0.272 241 L C -0.157 176.613 176.870 -0.167 0.000 1.050 241 L CA -0.335 54.317 54.840 -0.313 0.000 0.893 241 L CB 0.826 42.832 42.059 -0.090 0.000 1.272 241 L HN 0.679 nan 8.230 nan 0.000 0.435 242 D N 3.853 124.080 120.400 -0.288 0.000 2.424 242 D HA 0.033 4.701 4.640 0.047 0.000 0.244 242 D C -0.157 176.121 176.300 -0.036 0.000 1.134 242 D CA 0.536 54.416 54.000 -0.200 0.000 0.881 242 D CB 0.627 41.292 40.800 -0.225 0.000 1.191 242 D HN 0.533 nan 8.370 nan 0.000 0.445 243 E N 1.530 121.757 120.200 0.045 0.000 2.513 243 E HA -0.252 4.126 4.350 0.047 0.000 0.156 243 E C 0.186 176.806 176.600 0.033 0.000 1.740 243 E CA 0.355 56.782 56.400 0.045 0.000 0.646 243 E CB -1.142 28.571 29.700 0.020 0.000 1.080 243 E HN 0.480 nan 8.360 nan 0.000 0.345 244 A N 2.744 125.611 122.820 0.077 0.000 2.016 244 A HA -0.166 4.182 4.320 0.047 0.000 0.217 244 A C 1.757 179.362 177.584 0.035 0.000 1.162 244 A CA 1.284 53.383 52.037 0.104 0.000 0.662 244 A CB -0.032 19.119 19.000 0.252 0.000 0.812 244 A HN 0.598 nan 8.150 nan 0.000 0.450 245 D N -0.204 120.220 120.400 0.041 0.000 2.309 245 D HA -0.107 4.561 4.640 0.047 0.000 0.212 245 D C 1.366 177.660 176.300 -0.009 0.000 0.968 245 D CA 1.396 55.409 54.000 0.021 0.000 0.882 245 D CB -0.441 40.374 40.800 0.025 0.000 0.918 245 D HN 0.305 nan 8.370 nan 0.000 0.503 246 V N -0.810 119.092 119.914 -0.019 0.000 3.645 246 V HA 0.261 4.409 4.120 0.047 0.000 0.275 246 V C 1.699 177.758 176.094 -0.057 0.000 1.356 246 V CA 0.033 62.316 62.300 -0.030 0.000 1.051 246 V CB -0.029 31.781 31.823 -0.022 0.000 0.828 246 V HN 0.078 nan 8.190 nan 0.000 0.441 247 M N 0.199 119.747 119.600 -0.086 0.000 2.556 247 M HA 0.198 4.706 4.480 0.047 0.000 0.245 247 M C 1.501 177.725 176.300 -0.127 0.000 1.128 247 M CA 1.109 56.327 55.300 -0.136 0.000 1.069 247 M CB 0.127 32.647 32.600 -0.134 0.000 1.469 247 M HN 0.554 nan 8.290 nan 0.000 0.494 248 I N -3.283 117.178 120.570 -0.182 0.000 3.728 248 I HA 0.221 4.419 4.170 0.047 0.000 0.307 248 I C 1.887 177.944 176.117 -0.098 0.000 1.276 248 I CA 0.354 61.504 61.300 -0.250 0.000 1.285 248 I CB -0.691 37.112 38.000 -0.328 0.000 1.038 248 I HN 0.086 nan 8.210 nan 0.000 0.445 249 A N 1.150 123.949 122.820 -0.035 0.000 2.125 249 A HA 0.018 4.366 4.320 0.047 0.000 0.219 249 A C 1.062 178.658 177.584 0.020 0.000 1.156 249 A CA 1.162 53.198 52.037 -0.001 0.000 0.671 249 A CB -0.636 18.372 19.000 0.013 0.000 0.794 249 A HN 0.481 nan 8.150 nan 0.000 0.459 250 T N -0.178 114.408 114.554 0.054 0.000 2.847 250 T HA 0.327 4.705 4.350 0.047 0.000 0.291 250 T C 0.619 175.307 174.700 -0.019 0.000 0.998 250 T CA -0.504 61.610 62.100 0.022 0.000 0.967 250 T CB 1.597 70.477 68.868 0.020 0.000 0.954 250 T HN 0.407 nan 8.240 nan 0.000 0.441 251 Q N 2.271 122.049 119.800 -0.036 0.000 2.062 251 Q HA -0.184 4.184 4.340 0.047 0.000 0.209 251 Q C 2.513 178.497 176.000 -0.027 0.000 0.996 251 Q CA 2.003 57.790 55.803 -0.027 0.000 0.859 251 Q CB -0.429 28.298 28.738 -0.019 0.000 0.920 251 Q HN 0.906 nan 8.270 nan 0.000 0.415 252 G N 0.273 109.024 108.800 -0.081 0.000 2.513 252 G HA2 -0.331 3.657 3.960 0.047 0.000 0.219 252 G HA3 -0.331 3.657 3.960 0.047 0.000 0.219 252 G C 0.812 175.681 174.900 -0.052 0.000 1.160 252 G CA 1.602 46.641 45.100 -0.102 0.000 0.767 252 G HN 0.484 nan 8.290 nan 0.000 0.571 253 H N -0.038 119.041 119.070 0.015 0.000 2.387 253 H HA -0.053 4.531 4.556 0.047 0.000 0.299 253 H C 2.933 178.309 175.328 0.081 0.000 1.099 253 H CA 1.435 57.502 56.048 0.032 0.000 1.315 253 H CB 0.096 29.857 29.762 -0.003 0.000 1.380 253 H HN 0.425 nan 8.280 nan 0.000 0.513 254 Q N 0.210 120.105 119.800 0.158 0.000 1.975 254 Q HA -0.195 4.173 4.340 0.047 0.000 0.205 254 Q C 1.931 178.151 176.000 0.368 0.000 0.990 254 Q CA 1.543 57.502 55.803 0.259 0.000 0.845 254 Q CB -0.144 28.657 28.738 0.104 0.000 0.913 254 Q HN 0.452 nan 8.270 nan 0.000 0.420 255 D N 0.463 120.988 120.400 0.208 0.000 2.144 255 D HA -0.157 4.511 4.640 0.047 0.000 0.199 255 D C 1.877 178.259 176.300 0.137 0.000 0.984 255 D CA 1.220 55.310 54.000 0.151 0.000 0.834 255 D CB 0.053 40.908 40.800 0.092 0.000 0.955 255 D HN 0.233 nan 8.370 nan 0.000 0.465 256 Q N -0.196 119.689 119.800 0.141 0.000 2.135 256 Q HA -0.104 4.264 4.340 0.047 0.000 0.204 256 Q C 2.349 178.444 176.000 0.159 0.000 0.981 256 Q CA 1.420 57.303 55.803 0.133 0.000 0.856 256 Q CB -0.031 28.788 28.738 0.134 0.000 0.902 256 Q HN 0.174 nan 8.270 nan 0.000 0.425 257 S N 0.437 116.271 115.700 0.223 0.000 2.368 257 S HA -0.119 4.380 4.470 0.047 0.000 0.225 257 S C 1.909 176.594 174.600 0.142 0.000 1.030 257 S CA 0.819 59.170 58.200 0.252 0.000 0.999 257 S CB -0.079 63.344 63.200 0.371 0.000 0.844 257 S HN 0.267 nan 8.310 nan 0.000 0.459 258 I N 2.066 122.695 120.570 0.099 0.000 2.113 258 I HA -0.141 4.057 4.170 0.047 0.000 0.238 258 I C 2.348 178.454 176.117 -0.018 0.000 1.070 258 I CA 1.468 62.770 61.300 0.003 0.000 1.332 258 I CB -1.488 36.518 38.000 0.010 0.000 1.044 258 I HN 0.269 nan 8.210 nan 0.000 0.402 259 R N 0.533 121.044 120.500 0.019 0.000 2.139 259 R HA -0.156 4.212 4.340 0.047 0.000 0.243 259 R C 2.297 178.596 176.300 -0.003 0.000 1.145 259 R CA 1.317 57.424 56.100 0.011 0.000 0.976 259 R CB -0.418 29.903 30.300 0.036 0.000 0.866 259 R HN 0.384 nan 8.270 nan 0.000 0.449 260 I N 0.284 120.860 120.570 0.010 0.000 2.277 260 I HA -0.216 3.982 4.170 0.047 0.000 0.243 260 I C 2.748 178.767 176.117 -0.165 0.000 1.094 260 I CA 0.888 62.185 61.300 -0.004 0.000 1.393 260 I CB -0.286 37.773 38.000 0.097 0.000 1.078 260 I HN 0.188 nan 8.210 nan 0.000 0.417 261 Q N 1.170 120.800 119.800 -0.284 0.000 2.364 261 Q HA -0.174 4.194 4.340 0.047 0.000 0.209 261 Q C 2.094 177.917 176.000 -0.295 0.000 0.977 261 Q CA 1.168 56.649 55.803 -0.537 0.000 0.885 261 Q CB 0.045 28.489 28.738 -0.490 0.000 0.941 261 Q HN 0.363 nan 8.270 nan 0.000 0.464 262 R N -0.226 120.174 120.500 -0.165 0.000 2.090 262 R HA 0.050 4.418 4.340 0.047 0.000 0.228 262 R C 2.107 178.355 176.300 -0.087 0.000 1.110 262 R CA 0.862 56.898 56.100 -0.106 0.000 0.973 262 R CB -0.405 29.858 30.300 -0.062 0.000 0.869 262 R HN 0.382 nan 8.270 nan 0.000 0.440 263 M N 0.754 120.307 119.600 -0.078 0.000 2.686 263 M HA 0.028 4.536 4.480 0.047 0.000 0.246 263 M C 0.557 176.826 176.300 -0.052 0.000 1.096 263 M CA 0.556 55.829 55.300 -0.045 0.000 1.076 263 M CB -0.074 32.519 32.600 -0.013 0.000 1.504 263 M HN -0.065 nan 8.290 nan 0.000 0.524 264 L N 0.379 121.545 121.223 -0.094 0.000 2.456 264 L HA 0.302 4.670 4.340 0.047 0.000 0.257 264 L C -1.940 174.899 176.870 -0.052 0.000 1.162 264 L CA -2.090 52.701 54.840 -0.082 0.000 0.808 264 L CB -0.046 41.919 42.059 -0.156 0.000 1.136 264 L HN -0.130 nan 8.230 nan 0.000 0.466 265 P HA 0.178 nan 4.420 nan 0.000 0.272 265 P C 0.325 177.615 177.300 -0.018 0.000 1.240 265 P CA -0.282 62.811 63.100 -0.013 0.000 0.791 265 P CB 0.559 32.264 31.700 0.008 0.000 0.978 266 R N 2.121 122.614 120.500 -0.012 0.000 2.090 266 R HA -0.146 4.222 4.340 0.047 0.000 0.228 266 R C 1.420 177.720 176.300 0.001 0.000 1.110 266 R CA 2.064 58.157 56.100 -0.011 0.000 0.973 266 R CB -2.118 28.177 30.300 -0.009 0.000 0.869 266 R HN 0.775 nan 8.270 nan 0.000 0.440 267 N N -0.098 118.608 118.700 0.010 0.000 2.515 267 N HA -0.039 4.729 4.740 0.047 0.000 0.185 267 N C 0.632 176.162 175.510 0.033 0.000 1.109 267 N CA 0.554 53.617 53.050 0.022 0.000 0.903 267 N CB -1.441 37.061 38.487 0.025 0.000 0.969 267 N HN 0.446 nan 8.380 nan 0.000 0.450 268 C N 2.455 121.773 119.300 0.030 0.000 2.662 268 C HA 0.052 4.540 4.460 0.047 0.000 0.402 268 C C 0.898 175.928 174.990 0.067 0.000 1.397 268 C CA -0.572 58.476 59.018 0.049 0.000 1.575 268 C CB -2.008 25.752 27.740 0.034 0.000 2.406 268 C HN 0.517 nan 8.230 nan 0.000 0.609 269 Q N 5.714 125.566 119.800 0.087 0.000 2.263 269 Q HA 0.116 4.484 4.340 0.047 0.000 0.289 269 Q C -0.381 175.708 176.000 0.148 0.000 1.061 269 Q CA 0.714 56.578 55.803 0.101 0.000 0.927 269 Q CB 0.411 29.210 28.738 0.103 0.000 1.154 269 Q HN 0.734 nan 8.270 nan 0.000 0.378 270 M N 6.004 125.685 119.600 0.136 0.000 2.101 270 M HA 0.372 4.880 4.480 0.047 0.000 0.340 270 M C -1.122 175.266 176.300 0.147 0.000 1.057 270 M CA -0.345 55.075 55.300 0.199 0.000 0.984 270 M CB 0.672 33.358 32.600 0.144 0.000 1.560 270 M HN 0.530 nan 8.290 nan 0.000 0.435 271 L N 4.765 126.081 121.223 0.154 0.000 2.362 271 L HA 0.735 5.103 4.340 0.047 0.000 0.275 271 L C -0.786 176.100 176.870 0.027 0.000 0.998 271 L CA -0.542 54.346 54.840 0.079 0.000 0.820 271 L CB 2.415 44.634 42.059 0.266 0.000 1.270 271 L HN 0.629 nan 8.230 nan 0.000 0.415 272 L N 2.554 123.694 121.223 -0.139 0.000 2.401 272 L HA 0.714 5.082 4.340 0.047 0.000 0.266 272 L C -1.613 175.088 176.870 -0.281 0.000 0.991 272 L CA -0.175 54.631 54.840 -0.057 0.000 0.818 272 L CB 2.000 44.069 42.059 0.017 0.000 1.321 272 L HN 0.353 nan 8.230 nan 0.000 0.413 273 F N 2.337 122.270 119.950 -0.029 0.000 2.603 273 F HA 0.832 5.383 4.527 0.039 0.000 0.317 273 F C 0.097 175.888 175.800 -0.015 0.000 1.066 273 F CA -0.549 57.448 58.000 -0.005 0.000 0.941 273 F CB 2.337 41.361 39.000 0.041 0.000 1.291 273 F HN 0.445 nan 8.300 nan 0.000 0.472 274 S N -0.398 115.374 115.700 0.121 0.000 2.597 274 S HA 0.660 5.158 4.470 0.047 0.000 0.274 274 S C -0.274 174.296 174.600 -0.050 0.000 1.132 274 S CA 0.130 58.345 58.200 0.025 0.000 0.835 274 S CB 1.172 64.361 63.200 -0.018 0.000 1.092 274 S HN 0.911 nan 8.310 nan 0.000 0.457 275 A N 1.475 124.271 122.820 -0.040 0.000 2.063 275 A HA 0.423 4.771 4.320 0.047 0.000 0.211 275 A C 0.793 178.320 177.584 -0.095 0.000 1.177 275 A CA 0.679 52.684 52.037 -0.055 0.000 0.759 275 A CB -0.192 18.803 19.000 -0.008 0.000 0.857 275 A HN 0.665 nan 8.150 nan 0.000 0.468 276 T N 0.204 114.710 114.554 -0.081 0.000 2.797 276 T HA 0.545 4.923 4.350 0.047 0.000 0.279 276 T C -1.323 173.366 174.700 -0.019 0.000 0.991 276 T CA -0.171 61.910 62.100 -0.032 0.000 0.979 276 T CB 0.651 69.534 68.868 0.026 0.000 0.943 276 T HN 0.077 nan 8.240 nan 0.000 0.444 277 F N 3.072 123.019 119.950 -0.005 0.000 2.350 277 F HA 0.464 5.018 4.527 0.044 0.000 0.365 277 F C 0.625 176.434 175.800 0.015 0.000 1.122 277 F CA -1.295 56.688 58.000 -0.028 0.000 1.139 277 F CB 0.652 39.562 39.000 -0.151 0.000 1.220 277 F HN 0.539 nan 8.300 nan 0.000 0.499 278 E N 1.802 122.202 120.200 0.333 0.000 2.343 278 E HA 0.154 4.532 4.350 0.047 0.000 0.270 278 E C 0.273 177.027 176.600 0.256 0.000 0.895 278 E CA -0.541 55.990 56.400 0.218 0.000 0.767 278 E CB 1.625 31.418 29.700 0.156 0.000 1.248 278 E HN 0.428 nan 8.360 nan 0.000 0.440 279 D N 0.926 121.440 120.400 0.191 0.000 2.190 279 D HA -0.151 4.517 4.640 0.047 0.000 0.200 279 D C 1.165 177.578 176.300 0.188 0.000 0.992 279 D CA 1.673 55.787 54.000 0.191 0.000 0.854 279 D CB 0.233 41.106 40.800 0.122 0.000 0.936 279 D HN 0.323 nan 8.370 nan 0.000 0.462 280 S N -0.796 115.001 115.700 0.162 0.000 2.348 280 S HA -0.118 4.380 4.470 0.047 0.000 0.221 280 S C 2.298 177.036 174.600 0.230 0.000 1.033 280 S CA 1.238 59.526 58.200 0.146 0.000 1.010 280 S CB -0.438 62.813 63.200 0.084 0.000 0.891 280 S HN 0.165 nan 8.310 nan 0.000 0.442 281 V N 1.143 121.219 119.914 0.270 0.000 2.223 281 V HA -0.201 3.947 4.120 0.047 0.000 0.244 281 V C 1.914 178.314 176.094 0.509 0.000 1.045 281 V CA 1.724 64.251 62.300 0.377 0.000 1.000 281 V CB -1.024 31.012 31.823 0.355 0.000 0.635 281 V HN 0.694 nan 8.190 nan 0.000 0.445 282 W N 1.024 122.477 121.300 0.254 0.000 2.313 282 W HA -0.309 4.376 4.660 0.042 0.000 0.293 282 W C 2.562 179.146 176.519 0.109 0.000 1.216 282 W CA 2.075 59.518 57.345 0.163 0.000 1.223 282 W CB 0.131 29.582 29.460 -0.015 0.000 1.138 282 W HN 0.249 nan 8.180 nan 0.000 0.535 283 K N -0.555 119.916 120.400 0.120 0.000 2.166 283 K HA -0.147 4.201 4.320 0.047 0.000 0.201 283 K C 2.023 178.645 176.600 0.037 0.000 1.052 283 K CA 0.943 57.196 56.287 -0.057 0.000 0.969 283 K CB -0.706 31.794 32.500 0.000 0.000 0.761 283 K HN 0.119 nan 8.250 nan 0.000 0.459 284 F N 0.997 120.970 119.950 0.038 0.000 2.293 284 F HA -0.012 4.545 4.527 0.050 0.000 0.300 284 F C 1.654 177.488 175.800 0.058 0.000 1.086 284 F CA 1.168 59.198 58.000 0.050 0.000 1.375 284 F CB 0.045 39.093 39.000 0.080 0.000 1.045 284 F HN 0.018 nan 8.300 nan 0.000 0.516 285 A N -0.236 122.607 122.820 0.038 0.000 2.123 285 A HA -0.055 4.293 4.320 0.047 0.000 0.214 285 A C 1.996 179.517 177.584 -0.105 0.000 1.152 285 A CA 0.907 52.932 52.037 -0.019 0.000 0.728 285 A CB -0.485 18.664 19.000 0.248 0.000 0.814 285 A HN 0.580 nan 8.150 nan 0.000 0.464 286 Q N -0.497 119.198 119.800 -0.175 0.000 2.187 286 Q HA -0.011 4.357 4.340 0.047 0.000 0.199 286 Q C 1.754 177.642 176.000 -0.185 0.000 0.957 286 Q CA 1.231 56.906 55.803 -0.213 0.000 0.857 286 Q CB -0.099 28.452 28.738 -0.311 0.000 0.929 286 Q HN 0.568 nan 8.270 nan 0.000 0.453 287 K N 0.235 120.503 120.400 -0.220 0.000 2.505 287 K HA 0.031 4.380 4.320 0.047 0.000 0.192 287 K C 0.815 177.267 176.600 -0.247 0.000 1.025 287 K CA 0.170 56.332 56.287 -0.207 0.000 1.086 287 K CB 0.525 32.914 32.500 -0.184 0.000 0.840 287 K HN 0.014 nan 8.250 nan 0.000 0.514 288 V N -0.453 119.304 119.914 -0.263 0.000 3.250 288 V HA 0.082 4.230 4.120 0.047 0.000 0.240 288 V C -0.105 175.941 176.094 -0.081 0.000 1.275 288 V CA 0.039 62.216 62.300 -0.205 0.000 1.206 288 V CB 1.776 33.432 31.823 -0.279 0.000 0.976 288 V HN -0.143 nan 8.190 nan 0.000 0.467 289 V N 3.159 123.034 119.914 -0.065 0.000 2.326 289 V HA 0.448 4.596 4.120 0.047 0.000 0.281 289 V C -2.651 173.423 176.094 -0.033 0.000 1.015 289 V CA -1.782 60.509 62.300 -0.015 0.000 0.823 289 V CB 1.292 33.127 31.823 0.020 0.000 1.009 289 V HN 0.279 nan 8.190 nan 0.000 0.436 290 P HA 0.265 nan 4.420 nan 0.000 0.276 290 P C -0.289 177.002 177.300 -0.015 0.000 1.244 290 P CA -0.208 62.871 63.100 -0.035 0.000 0.801 290 P CB 0.355 32.033 31.700 -0.036 0.000 1.006 291 D N -0.334 120.056 120.400 -0.016 0.000 2.829 291 D HA -0.148 4.520 4.640 0.047 0.000 0.219 291 D C -2.061 174.247 176.300 0.013 0.000 1.239 291 D CA 0.616 54.615 54.000 -0.002 0.000 0.685 291 D CB -1.361 39.439 40.800 0.001 0.000 0.950 291 D HN 0.273 nan 8.370 nan 0.000 0.398 292 P HA 0.240 nan 4.420 nan 0.000 0.282 292 P C 0.102 177.437 177.300 0.058 0.000 1.249 292 P CA -0.551 62.573 63.100 0.041 0.000 0.806 292 P CB 0.836 32.571 31.700 0.058 0.000 0.984 293 N N 0.447 119.178 118.700 0.053 0.000 2.493 293 N HA 0.487 5.255 4.740 0.047 0.000 0.275 293 N C -0.904 174.653 175.510 0.079 0.000 1.186 293 N CA -0.430 52.656 53.050 0.059 0.000 0.978 293 N CB 0.656 39.167 38.487 0.041 0.000 1.184 293 N HN 0.049 nan 8.380 nan 0.000 0.487 294 V N 1.836 121.803 119.914 0.088 0.000 2.623 294 V HA 0.434 4.582 4.120 0.047 0.000 0.304 294 V C -0.743 175.392 176.094 0.068 0.000 1.054 294 V CA -0.715 61.652 62.300 0.112 0.000 0.882 294 V CB 1.764 33.693 31.823 0.176 0.000 1.002 294 V HN 0.443 nan 8.190 nan 0.000 0.424 295 I N 4.155 124.752 120.570 0.045 0.000 2.406 295 I HA 0.548 4.746 4.170 0.047 0.000 0.290 295 I C -0.100 176.032 176.117 0.026 0.000 0.999 295 I CA -0.674 60.642 61.300 0.026 0.000 1.124 295 I CB 1.890 39.894 38.000 0.007 0.000 1.289 295 I HN 0.576 nan 8.210 nan 0.000 0.441 296 K N 5.235 125.658 120.400 0.039 0.000 2.270 296 K HA 0.661 5.009 4.320 0.047 0.000 0.255 296 K C -1.383 175.226 176.600 0.014 0.000 0.936 296 K CA -0.788 55.527 56.287 0.046 0.000 0.809 296 K CB 2.705 35.260 32.500 0.091 0.000 1.131 296 K HN 0.298 nan 8.250 nan 0.000 0.427 297 L N 3.109 124.329 121.223 -0.006 0.000 2.441 297 L HA 0.410 4.778 4.340 0.047 0.000 0.270 297 L C -1.235 175.634 176.870 -0.001 0.000 0.973 297 L CA -0.659 54.180 54.840 -0.002 0.000 0.842 297 L CB 1.336 43.392 42.059 -0.005 0.000 1.239 297 L HN 0.301 nan 8.230 nan 0.000 0.406 298 K N 3.496 123.902 120.400 0.010 0.000 2.218 298 K HA 0.350 4.698 4.320 0.047 0.000 0.276 298 K C -0.171 176.436 176.600 0.013 0.000 1.022 298 K CA -0.114 56.182 56.287 0.016 0.000 0.946 298 K CB 0.637 33.149 32.500 0.019 0.000 1.000 298 K HN 0.654 nan 8.250 nan 0.000 0.468 299 R N 2.551 123.061 120.500 0.018 0.000 2.585 299 R HA -0.053 4.315 4.340 0.047 0.000 0.275 299 R C -0.381 175.932 176.300 0.023 0.000 1.018 299 R CA 0.157 56.270 56.100 0.021 0.000 1.072 299 R CB 0.413 30.732 30.300 0.031 0.000 0.953 299 R HN 0.510 nan 8.270 nan 0.000 0.419 300 E N 3.835 124.046 120.200 0.019 0.000 2.168 300 E HA -0.117 4.261 4.350 0.047 0.000 0.254 300 E C -0.405 176.211 176.600 0.026 0.000 1.228 300 E CA 0.391 56.801 56.400 0.018 0.000 0.956 300 E CB 0.167 29.873 29.700 0.011 0.000 1.031 300 E HN 0.509 nan 8.360 nan 0.000 0.441 301 E N 4.038 124.257 120.200 0.030 0.000 2.480 301 E HA -0.095 4.283 4.350 0.047 0.000 0.258 301 E C -0.092 176.532 176.600 0.039 0.000 0.984 301 E CA -0.006 56.419 56.400 0.042 0.000 0.930 301 E CB 0.523 30.248 29.700 0.042 0.000 0.936 301 E HN 0.294 nan 8.360 nan 0.000 0.466 302 E N 3.525 123.755 120.200 0.050 0.000 2.242 302 E HA 0.334 4.712 4.350 0.047 0.000 0.275 302 E C -0.425 176.209 176.600 0.056 0.000 1.002 302 E CA -0.706 55.717 56.400 0.038 0.000 0.841 302 E CB 1.687 31.401 29.700 0.022 0.000 1.109 302 E HN 0.532 nan 8.360 nan 0.000 0.394 303 T N -1.568 113.008 114.554 0.036 0.000 2.865 303 T HA 0.509 4.887 4.350 0.047 0.000 0.294 303 T C 0.447 175.152 174.700 0.010 0.000 1.119 303 T CA -0.958 61.171 62.100 0.047 0.000 1.007 303 T CB 0.635 69.532 68.868 0.050 0.000 1.225 303 T HN 0.379 nan 8.240 nan 0.000 0.515 304 L N 1.137 122.363 121.223 0.006 0.000 2.928 304 L HA 0.303 4.671 4.340 0.047 0.000 0.246 304 L C 1.096 177.960 176.870 -0.011 0.000 1.239 304 L CA -0.245 54.576 54.840 -0.031 0.000 1.035 304 L CB -0.180 41.829 42.059 -0.084 0.000 1.360 304 L HN 0.687 nan 8.230 nan 0.000 0.529 305 D N -0.107 120.294 120.400 0.002 0.000 2.097 305 D HA -0.164 4.504 4.640 0.047 0.000 0.197 305 D C 1.775 178.073 176.300 -0.002 0.000 0.984 305 D CA 1.575 55.577 54.000 0.004 0.000 0.826 305 D CB 0.300 41.105 40.800 0.009 0.000 0.973 305 D HN 0.109 nan 8.370 nan 0.000 0.460 306 T N 0.052 114.603 114.554 -0.004 0.000 3.278 306 T HA 0.226 4.604 4.350 0.047 0.000 0.251 306 T C 0.445 175.143 174.700 -0.003 0.000 1.039 306 T CA -0.158 61.940 62.100 -0.003 0.000 0.935 306 T CB -0.436 68.431 68.868 -0.003 0.000 1.034 306 T HN -0.036 nan 8.240 nan 0.000 0.575 307 I N 1.847 122.412 120.570 -0.008 0.000 2.474 307 I HA 0.408 4.606 4.170 0.047 0.000 0.294 307 I C -0.236 175.878 176.117 -0.004 0.000 1.005 307 I CA -1.148 60.150 61.300 -0.005 0.000 1.113 307 I CB 2.173 40.160 38.000 -0.022 0.000 1.289 307 I HN -0.124 nan 8.210 nan 0.000 0.436 308 K N 6.389 126.808 120.400 0.031 0.000 2.248 308 K HA 0.368 4.716 4.320 0.047 0.000 0.281 308 K C -0.820 175.778 176.600 -0.004 0.000 1.054 308 K CA -0.539 55.757 56.287 0.014 0.000 0.903 308 K CB 0.936 33.565 32.500 0.214 0.000 1.077 308 K HN 0.506 nan 8.250 nan 0.000 0.474 309 Q N 2.798 122.486 119.800 -0.186 0.000 2.271 309 Q HA 0.340 4.708 4.340 0.047 0.000 0.258 309 Q C -1.005 174.806 176.000 -0.315 0.000 0.936 309 Q CA -0.491 55.254 55.803 -0.096 0.000 0.909 309 Q CB 1.129 29.855 28.738 -0.020 0.000 1.253 309 Q HN 0.471 nan 8.270 nan 0.000 0.440 310 Y N 0.660 121.023 120.300 0.105 0.000 2.665 310 Y HA 0.565 5.143 4.550 0.047 0.000 0.336 310 Y C -0.828 175.195 175.900 0.206 0.000 1.085 310 Y CA -1.092 57.070 58.100 0.103 0.000 1.096 310 Y CB 1.724 40.196 38.460 0.019 0.000 1.301 310 Y HN 0.595 nan 8.280 nan 0.000 0.493 311 Y N -2.195 118.225 120.300 0.200 0.000 2.558 311 Y HA 0.799 5.377 4.550 0.047 0.000 0.333 311 Y C -2.371 173.580 175.900 0.085 0.000 1.125 311 Y CA -1.487 56.681 58.100 0.113 0.000 1.039 311 Y CB 0.978 39.480 38.460 0.070 0.000 1.331 311 Y HN 0.313 nan 8.280 nan 0.000 0.456 312 V N 4.653 124.604 119.914 0.061 0.000 2.483 312 V HA 0.384 4.532 4.120 0.047 0.000 0.297 312 V C -0.163 175.964 176.094 0.054 0.000 1.027 312 V CA -0.860 61.414 62.300 -0.044 0.000 0.855 312 V CB 1.522 33.322 31.823 -0.037 0.000 0.995 312 V HN 0.814 nan 8.190 nan 0.000 0.424 313 L N 3.824 125.073 121.223 0.042 0.000 2.426 313 L HA 0.449 4.817 4.340 0.047 0.000 0.271 313 L C -0.273 176.617 176.870 0.032 0.000 1.169 313 L CA 0.294 55.183 54.840 0.082 0.000 0.836 313 L CB 0.623 42.734 42.059 0.086 0.000 1.112 313 L HN 0.654 nan 8.230 nan 0.000 0.465 314 C N 0.645 119.963 119.300 0.030 0.000 2.880 314 C HA 0.220 4.708 4.460 0.047 0.000 0.320 314 C C 1.298 176.299 174.990 0.019 0.000 1.176 314 C CA -0.686 58.340 59.018 0.014 0.000 1.390 314 C CB 1.897 29.630 27.740 -0.013 0.000 1.846 314 C HN 0.947 nan 8.230 nan 0.000 0.478 315 S N 1.055 116.769 115.700 0.024 0.000 2.371 315 S HA -0.003 4.495 4.470 0.047 0.000 0.224 315 S C 0.944 175.557 174.600 0.021 0.000 1.029 315 S CA 1.306 59.521 58.200 0.025 0.000 0.978 315 S CB -0.052 63.164 63.200 0.027 0.000 0.833 315 S HN 1.012 nan 8.310 nan 0.000 0.466 316 S N -0.440 115.274 115.700 0.024 0.000 2.929 316 S HA 0.501 4.999 4.470 0.047 0.000 0.311 316 S C 0.390 175.004 174.600 0.023 0.000 1.213 316 S CA -0.898 57.312 58.200 0.017 0.000 0.908 316 S CB 1.386 64.596 63.200 0.017 0.000 1.287 316 S HN 0.050 nan 8.310 nan 0.000 0.594 317 R N 0.479 120.985 120.500 0.010 0.000 2.073 317 R HA -0.011 4.357 4.340 0.047 0.000 0.229 317 R C 1.088 177.483 176.300 0.159 0.000 1.120 317 R CA 1.640 57.756 56.100 0.027 0.000 0.967 317 R CB -0.612 29.600 30.300 -0.147 0.000 0.862 317 R HN 0.692 nan 8.270 nan 0.000 0.436 318 D N 0.330 120.821 120.400 0.152 0.000 2.219 318 D HA -0.126 4.542 4.640 0.047 0.000 0.205 318 D C 1.575 178.052 176.300 0.294 0.000 0.970 318 D CA 0.810 54.999 54.000 0.315 0.000 0.851 318 D CB 0.181 41.124 40.800 0.238 0.000 0.943 318 D HN 0.308 nan 8.370 nan 0.000 0.488 319 E N 1.162 121.463 120.200 0.167 0.000 2.077 319 E HA -0.133 4.245 4.350 0.047 0.000 0.193 319 E C 2.021 178.682 176.600 0.101 0.000 0.989 319 E CA 0.650 57.118 56.400 0.113 0.000 0.800 319 E CB -0.026 29.711 29.700 0.061 0.000 0.746 319 E HN 0.333 nan 8.360 nan 0.000 0.452 320 K N 0.226 120.679 120.400 0.087 0.000 2.026 320 K HA -0.124 4.224 4.320 0.047 0.000 0.208 320 K C 2.120 178.829 176.600 0.181 0.000 1.048 320 K CA 1.055 57.326 56.287 -0.027 0.000 0.929 320 K CB -0.348 31.938 32.500 -0.356 0.000 0.713 320 K HN 0.075 nan 8.250 nan 0.000 0.439 321 F N 2.482 122.639 119.950 0.345 0.000 2.126 321 F HA -0.240 4.315 4.527 0.047 0.000 0.299 321 F C 2.342 178.294 175.800 0.253 0.000 1.096 321 F CA 1.445 59.720 58.000 0.459 0.000 1.255 321 F CB 0.043 39.395 39.000 0.585 0.000 0.997 321 F HN 0.055 nan 8.300 nan 0.000 0.479 322 Q N 0.157 119.990 119.800 0.055 0.000 2.119 322 Q HA -0.165 4.203 4.340 0.047 0.000 0.201 322 Q C 2.505 178.446 176.000 -0.098 0.000 0.972 322 Q CA 1.192 56.939 55.803 -0.094 0.000 0.847 322 Q CB -0.430 28.337 28.738 0.050 0.000 0.903 322 Q HN 0.582 nan 8.270 nan 0.000 0.433 323 A N 0.965 123.765 122.820 -0.033 0.000 1.902 323 A HA -0.193 4.155 4.320 0.047 0.000 0.217 323 A C 2.042 179.597 177.584 -0.049 0.000 1.181 323 A CA 1.125 53.139 52.037 -0.038 0.000 0.623 323 A CB -0.612 18.370 19.000 -0.030 0.000 0.818 323 A HN 0.317 nan 8.150 nan 0.000 0.443 324 L N -0.150 121.055 121.223 -0.030 0.000 2.012 324 L HA -0.187 4.181 4.340 0.047 0.000 0.210 324 L C 2.588 179.419 176.870 -0.066 0.000 1.073 324 L CA 2.105 56.952 54.840 0.011 0.000 0.748 324 L CB -0.981 41.176 42.059 0.162 0.000 0.891 324 L HN 0.499 nan 8.230 nan 0.000 0.431 325 C N -0.258 118.890 119.300 -0.253 0.000 2.413 325 C HA -0.201 4.287 4.460 0.047 0.000 0.276 325 C C 2.512 177.456 174.990 -0.077 0.000 1.236 325 C CA 1.423 60.305 59.018 -0.226 0.000 1.735 325 C CB -1.604 25.922 27.740 -0.357 0.000 2.031 325 C HN 0.656 nan 8.230 nan 0.000 0.474 326 N N 0.506 119.159 118.700 -0.078 0.000 2.205 326 N HA -0.173 4.595 4.740 0.047 0.000 0.186 326 N C 1.457 176.944 175.510 -0.039 0.000 1.015 326 N CA 1.067 54.091 53.050 -0.045 0.000 0.862 326 N CB -0.188 38.271 38.487 -0.048 0.000 0.986 326 N HN 0.456 nan 8.380 nan 0.000 0.429 327 L N -0.706 120.492 121.223 -0.042 0.000 2.209 327 L HA 0.025 4.393 4.340 0.047 0.000 0.207 327 L C 1.746 178.582 176.870 -0.058 0.000 1.094 327 L CA 1.107 55.911 54.840 -0.060 0.000 0.790 327 L CB -0.471 41.550 42.059 -0.062 0.000 0.932 327 L HN 0.130 nan 8.230 nan 0.000 0.447 328 Y N 0.158 120.359 120.300 -0.166 0.000 2.070 328 Y HA -0.167 4.411 4.550 0.047 0.000 0.280 328 Y C 2.320 178.130 175.900 -0.150 0.000 1.148 328 Y CA 2.260 60.224 58.100 -0.226 0.000 1.125 328 Y CB -0.585 37.589 38.460 -0.476 0.000 0.975 328 Y HN 0.248 nan 8.280 nan 0.000 0.492 329 G N -0.967 107.905 108.800 0.120 0.000 2.404 329 G HA2 -0.226 3.762 3.960 0.047 0.000 0.214 329 G HA3 -0.226 3.762 3.960 0.047 0.000 0.214 329 G C 1.829 176.736 174.900 0.012 0.000 1.189 329 G CA 0.850 46.002 45.100 0.086 0.000 0.789 329 G HN 0.559 nan 8.290 nan 0.000 0.533 330 A N 0.455 123.268 122.820 -0.012 0.000 2.009 330 A HA 0.040 4.388 4.320 0.047 0.000 0.222 330 A C 1.425 178.977 177.584 -0.055 0.000 1.175 330 A CA 1.607 53.622 52.037 -0.037 0.000 0.651 330 A CB -0.643 18.324 19.000 -0.055 0.000 0.815 330 A HN 0.881 nan 8.150 nan 0.000 0.459 331 I N -5.960 114.566 120.570 -0.074 0.000 2.957 331 I HA 0.500 4.698 4.170 0.047 0.000 0.310 331 I C -0.523 175.536 176.117 -0.097 0.000 1.063 331 I CA -0.732 60.515 61.300 -0.088 0.000 1.033 331 I CB 2.037 39.969 38.000 -0.112 0.000 1.230 331 I HN -0.182 nan 8.210 nan 0.000 0.447 332 T N 5.460 119.963 114.554 -0.084 0.000 4.219 332 T HA 0.251 4.629 4.350 0.047 0.000 0.263 332 T C 0.325 174.949 174.700 -0.127 0.000 1.217 332 T CA 0.073 62.123 62.100 -0.084 0.000 1.145 332 T CB -1.096 67.738 68.868 -0.057 0.000 1.298 332 T HN 0.455 nan 8.240 nan 0.000 0.999 333 I N 3.130 123.573 120.570 -0.213 0.000 2.578 333 I HA 0.396 4.594 4.170 0.047 0.000 0.286 333 I C 0.130 176.110 176.117 -0.228 0.000 1.126 333 I CA 0.049 61.169 61.300 -0.300 0.000 1.380 333 I CB -0.374 37.244 38.000 -0.637 0.000 1.408 333 I HN 0.499 nan 8.210 nan 0.000 0.532 334 A N 5.498 128.235 122.820 -0.140 0.000 2.587 334 A HA 0.467 4.815 4.320 0.047 0.000 0.293 334 A C -0.119 177.432 177.584 -0.056 0.000 1.087 334 A CA -0.501 51.480 52.037 -0.093 0.000 0.692 334 A CB 1.421 20.369 19.000 -0.085 0.000 1.291 334 A HN 0.721 nan 8.150 nan 0.000 0.407 335 Q N -1.616 118.149 119.800 -0.058 0.000 2.435 335 Q HA -0.213 4.155 4.340 0.047 0.000 0.312 335 Q C 0.220 176.341 176.000 0.202 0.000 1.333 335 Q CA 0.820 56.617 55.803 -0.011 0.000 0.883 335 Q CB -1.668 27.023 28.738 -0.078 0.000 1.170 335 Q HN 1.559 nan 8.270 nan 0.000 0.443 336 A N 0.695 123.640 122.820 0.209 0.000 2.317 336 A HA 0.792 5.141 4.320 0.047 0.000 0.327 336 A C -0.121 177.495 177.584 0.052 0.000 1.178 336 A CA -0.515 51.583 52.037 0.101 0.000 0.817 336 A CB 1.021 20.013 19.000 -0.012 0.000 1.189 336 A HN 0.315 nan 8.150 nan 0.000 0.489 337 M N 2.382 121.953 119.600 -0.048 0.000 2.294 337 M HA 0.481 4.989 4.480 0.047 0.000 0.335 337 M C -1.195 174.939 176.300 -0.276 0.000 1.079 337 M CA -0.049 55.081 55.300 -0.283 0.000 0.982 337 M CB 1.647 34.019 32.600 -0.380 0.000 1.651 337 M HN 0.559 nan 8.290 nan 0.000 0.437 338 I N 2.962 123.314 120.570 -0.363 0.000 2.389 338 I HA 0.426 4.624 4.170 0.047 0.000 0.288 338 I C -1.172 174.760 176.117 -0.309 0.000 0.999 338 I CA -0.408 60.788 61.300 -0.173 0.000 1.129 338 I CB 1.283 39.281 38.000 -0.003 0.000 1.288 338 I HN 0.489 nan 8.210 nan 0.000 0.444 339 F N 4.616 124.616 119.950 0.083 0.000 2.422 339 F HA 0.601 5.156 4.527 0.046 0.000 0.333 339 F C 0.191 176.072 175.800 0.135 0.000 1.095 339 F CA -0.415 57.629 58.000 0.074 0.000 1.038 339 F CB 1.434 40.467 39.000 0.055 0.000 1.156 339 F HN 0.365 nan 8.300 nan 0.000 0.483 340 C N 1.754 121.215 119.300 0.268 0.000 2.994 340 C HA 0.278 4.766 4.460 0.047 0.000 0.304 340 C C 1.427 176.559 174.990 0.236 0.000 1.273 340 C CA -0.668 58.494 59.018 0.241 0.000 1.537 340 C CB 1.696 29.509 27.740 0.122 0.000 2.001 340 C HN 0.926 nan 8.230 nan 0.000 0.471 341 H N 1.422 120.578 119.070 0.144 0.000 2.299 341 H HA -0.016 4.569 4.556 0.047 0.000 0.302 341 H C 1.010 176.384 175.328 0.077 0.000 1.078 341 H CA 2.345 58.456 56.048 0.106 0.000 1.323 341 H CB 0.163 29.982 29.762 0.095 0.000 1.381 341 H HN 0.826 nan 8.280 nan 0.000 0.498 342 T N -2.419 112.310 114.554 0.291 0.000 2.942 342 T HA 0.351 4.729 4.350 0.047 0.000 0.289 342 T C 1.258 176.020 174.700 0.105 0.000 1.044 342 T CA -0.917 61.288 62.100 0.176 0.000 1.023 342 T CB 2.559 71.460 68.868 0.056 0.000 1.123 342 T HN 0.129 nan 8.240 nan 0.000 0.512 343 R N 0.706 121.251 120.500 0.076 0.000 2.081 343 R HA -0.106 4.262 4.340 0.047 0.000 0.235 343 R C 2.287 178.616 176.300 0.048 0.000 1.131 343 R CA 1.890 58.021 56.100 0.052 0.000 0.960 343 R CB -0.301 30.023 30.300 0.040 0.000 0.856 343 R HN 0.853 nan 8.270 nan 0.000 0.436 344 K N -1.029 119.397 120.400 0.042 0.000 2.097 344 K HA -0.058 4.290 4.320 0.047 0.000 0.206 344 K C 1.883 178.524 176.600 0.070 0.000 1.049 344 K CA 1.830 58.144 56.287 0.045 0.000 0.933 344 K CB -0.420 32.089 32.500 0.016 0.000 0.717 344 K HN -0.021 nan 8.250 nan 0.000 0.442 345 T N 1.403 115.985 114.554 0.046 0.000 2.708 345 T HA -0.103 4.275 4.350 0.047 0.000 0.266 345 T C 2.198 176.945 174.700 0.079 0.000 1.037 345 T CA 1.514 63.643 62.100 0.047 0.000 1.146 345 T CB -0.342 68.555 68.868 0.049 0.000 0.865 345 T HN 0.468 nan 8.240 nan 0.000 0.435 346 A N 1.932 124.779 122.820 0.045 0.000 1.877 346 A HA -0.112 4.236 4.320 0.047 0.000 0.216 346 A C 2.603 180.194 177.584 0.012 0.000 1.186 346 A CA 2.224 54.263 52.037 0.004 0.000 0.620 346 A CB -0.924 18.077 19.000 0.002 0.000 0.822 346 A HN 0.607 nan 8.150 nan 0.000 0.443 347 S N -1.788 113.936 115.700 0.039 0.000 2.383 347 S HA -0.230 4.268 4.470 0.047 0.000 0.227 347 S C 1.768 176.387 174.600 0.031 0.000 1.026 347 S CA 1.319 59.532 58.200 0.022 0.000 0.981 347 S CB -0.899 62.317 63.200 0.027 0.000 0.818 347 S HN 0.777 nan 8.310 nan 0.000 0.472 348 W N 2.119 123.360 121.300 -0.099 0.000 2.335 348 W HA -0.064 4.624 4.660 0.047 0.000 0.311 348 W C 1.978 178.394 176.519 -0.172 0.000 1.213 348 W CA 1.215 58.486 57.345 -0.123 0.000 1.274 348 W CB -0.558 28.835 29.460 -0.112 0.000 1.148 348 W HN 0.332 nan 8.180 nan 0.000 0.498 349 L N 1.420 122.690 121.223 0.079 0.000 2.141 349 L HA 0.065 4.433 4.340 0.047 0.000 0.209 349 L C 2.276 179.000 176.870 -0.242 0.000 1.094 349 L CA 2.533 57.271 54.840 -0.171 0.000 0.763 349 L CB -1.219 40.775 42.059 -0.108 0.000 0.908 349 L HN 0.081 nan 8.230 nan 0.000 0.437 350 A N -0.762 121.963 122.820 -0.158 0.000 1.970 350 A HA 0.156 4.504 4.320 0.047 0.000 0.216 350 A C 2.387 179.877 177.584 -0.156 0.000 1.170 350 A CA 1.180 53.148 52.037 -0.116 0.000 0.645 350 A CB -0.842 18.113 19.000 -0.074 0.000 0.816 350 A HN 0.519 nan 8.150 nan 0.000 0.447 351 A N -0.031 122.654 122.820 -0.225 0.000 1.840 351 A HA -0.094 4.254 4.320 0.047 0.000 0.214 351 A C 1.910 179.288 177.584 -0.343 0.000 1.198 351 A CA 1.902 53.793 52.037 -0.244 0.000 0.608 351 A CB -0.625 18.232 19.000 -0.239 0.000 0.839 351 A HN 0.439 nan 8.150 nan 0.000 0.443 352 E N -0.022 119.803 120.200 -0.626 0.000 2.219 352 E HA -0.158 4.220 4.350 0.047 0.000 0.198 352 E C 1.730 178.077 176.600 -0.421 0.000 0.998 352 E CA 1.020 56.940 56.400 -0.801 0.000 0.818 352 E CB -0.371 28.299 29.700 -1.716 0.000 0.741 352 E HN 0.620 nan 8.360 nan 0.000 0.477 353 L N -0.288 120.809 121.223 -0.209 0.000 2.044 353 L HA -0.134 4.234 4.340 0.047 0.000 0.205 353 L C 2.497 179.355 176.870 -0.020 0.000 1.075 353 L CA 1.383 56.256 54.840 0.055 0.000 0.747 353 L CB -0.461 41.650 42.059 0.086 0.000 0.903 353 L HN 0.238 nan 8.230 nan 0.000 0.435 354 S N -0.551 115.105 115.700 -0.073 0.000 2.402 354 S HA -0.244 4.254 4.470 0.047 0.000 0.229 354 S C 1.918 176.451 174.600 -0.112 0.000 1.021 354 S CA 1.027 59.178 58.200 -0.083 0.000 0.974 354 S CB -0.358 62.802 63.200 -0.067 0.000 0.800 354 S HN 0.325 nan 8.310 nan 0.000 0.484 355 K N 1.008 121.328 120.400 -0.133 0.000 2.442 355 K HA -0.015 4.333 4.320 0.047 0.000 0.198 355 K C 1.659 178.192 176.600 -0.112 0.000 1.042 355 K CA 1.239 57.446 56.287 -0.134 0.000 0.958 355 K CB -0.008 32.383 32.500 -0.181 0.000 0.766 355 K HN 0.399 nan 8.250 nan 0.000 0.474 356 E N -1.412 118.729 120.200 -0.098 0.000 2.490 356 E HA 0.116 4.494 4.350 0.047 0.000 0.209 356 E C 0.496 176.931 176.600 -0.274 0.000 0.971 356 E CA 0.670 57.023 56.400 -0.078 0.000 0.988 356 E CB 1.074 30.857 29.700 0.138 0.000 1.029 356 E HN 0.390 nan 8.360 nan 0.000 0.496 357 G N 0.028 108.626 108.800 -0.336 0.000 2.227 357 G HA2 -0.140 3.848 3.960 0.047 0.000 0.168 357 G HA3 -0.140 3.848 3.960 0.047 0.000 0.168 357 G C -0.411 174.152 174.900 -0.560 0.000 1.006 357 G CA -0.244 44.585 45.100 -0.452 0.000 0.684 357 G HN 0.256 nan 8.290 nan 0.000 0.489 358 H N 1.204 120.155 119.070 -0.199 0.000 2.539 358 H HA 0.470 5.054 4.556 0.047 0.000 0.332 358 H C 0.439 175.720 175.328 -0.077 0.000 1.031 358 H CA -0.157 55.753 56.048 -0.229 0.000 1.206 358 H CB 1.315 30.648 29.762 -0.715 0.000 1.446 358 H HN 0.672 nan 8.280 nan 0.000 0.496 359 Q N 1.826 121.688 119.800 0.104 0.000 2.327 359 Q HA 0.496 4.864 4.340 0.047 0.000 0.254 359 Q C -0.351 175.722 176.000 0.121 0.000 0.952 359 Q CA -0.633 55.218 55.803 0.079 0.000 0.884 359 Q CB 1.435 30.209 28.738 0.061 0.000 1.224 359 Q HN 0.411 nan 8.270 nan 0.000 0.422 360 V N -1.946 118.015 119.914 0.077 0.000 3.159 360 V HA 0.964 5.112 4.120 0.047 0.000 0.308 360 V C -1.081 175.038 176.094 0.042 0.000 1.190 360 V CA -0.757 61.590 62.300 0.078 0.000 1.037 360 V CB 1.536 33.395 31.823 0.060 0.000 1.060 360 V HN 1.049 nan 8.190 nan 0.000 0.437 361 A N 2.389 125.229 122.820 0.033 0.000 2.330 361 A HA 0.893 5.241 4.320 0.047 0.000 0.327 361 A C -1.007 176.549 177.584 -0.047 0.000 1.155 361 A CA -0.620 51.420 52.037 0.006 0.000 0.803 361 A CB 1.341 20.364 19.000 0.038 0.000 1.208 361 A HN 1.570 nan 8.150 nan 0.000 0.477 362 L N 2.295 123.491 121.223 -0.044 0.000 2.325 362 L HA 0.765 5.133 4.340 0.047 0.000 0.278 362 L C -1.305 175.529 176.870 -0.059 0.000 1.023 362 L CA -0.661 54.143 54.840 -0.059 0.000 0.811 362 L CB 1.536 43.570 42.059 -0.041 0.000 1.249 362 L HN 0.549 nan 8.230 nan 0.000 0.431 363 L N 4.659 125.838 121.223 -0.074 0.000 2.366 363 L HA 0.625 4.993 4.340 0.047 0.000 0.266 363 L C -0.494 176.357 176.870 -0.032 0.000 1.010 363 L CA 0.263 55.069 54.840 -0.057 0.000 0.879 363 L CB 1.014 43.023 42.059 -0.084 0.000 1.228 363 L HN 0.858 nan 8.230 nan 0.000 0.439 364 S N 1.039 116.729 115.700 -0.015 0.000 2.677 364 S HA 0.686 5.184 4.470 0.047 0.000 0.304 364 S C 1.006 175.610 174.600 0.007 0.000 1.108 364 S CA -0.240 57.960 58.200 0.000 0.000 0.944 364 S CB 1.400 64.602 63.200 0.002 0.000 1.127 364 S HN 0.517 nan 8.310 nan 0.000 0.511 365 G N 0.589 109.398 108.800 0.015 0.000 2.471 365 G HA2 -0.129 3.859 3.960 0.047 0.000 0.219 365 G HA3 -0.129 3.859 3.960 0.047 0.000 0.219 365 G C 1.189 176.097 174.900 0.013 0.000 1.125 365 G CA 0.755 45.865 45.100 0.017 0.000 0.775 365 G HN 0.861 nan 8.290 nan 0.000 0.548 366 E N 0.367 120.573 120.200 0.011 0.000 2.427 366 E HA -0.006 4.372 4.350 0.047 0.000 0.196 366 E C 1.002 177.606 176.600 0.006 0.000 1.028 366 E CA -0.055 56.350 56.400 0.009 0.000 0.864 366 E CB -0.295 29.409 29.700 0.008 0.000 0.813 366 E HN 0.362 nan 8.360 nan 0.000 0.514 367 M N 1.651 121.254 119.600 0.004 0.000 2.200 367 M HA 0.176 4.684 4.480 0.047 0.000 0.355 367 M C 0.405 176.708 176.300 0.004 0.000 1.283 367 M CA -0.199 55.102 55.300 0.002 0.000 1.124 367 M CB 0.924 33.523 32.600 -0.001 0.000 1.625 367 M HN -0.109 nan 8.290 nan 0.000 0.463 368 M N 1.766 121.368 119.600 0.004 0.000 2.198 368 M HA 0.032 4.540 4.480 0.047 0.000 0.315 368 M C 1.322 177.623 176.300 0.002 0.000 1.134 368 M CA 0.058 55.360 55.300 0.004 0.000 1.171 368 M CB 0.335 32.937 32.600 0.004 0.000 1.413 368 M HN 0.688 nan 8.290 nan 0.000 0.467 369 V N 1.938 121.853 119.914 0.001 0.000 2.332 369 V HA -0.248 3.900 4.120 0.047 0.000 0.248 369 V C 2.310 178.402 176.094 -0.003 0.000 1.055 369 V CA 2.331 64.630 62.300 -0.001 0.000 1.038 369 V CB -0.446 31.375 31.823 -0.004 0.000 0.651 369 V HN 0.879 nan 8.190 nan 0.000 0.450 370 E N -0.664 119.532 120.200 -0.006 0.000 2.150 370 E HA -0.294 4.084 4.350 0.047 0.000 0.193 370 E C 2.027 178.626 176.600 -0.002 0.000 0.985 370 E CA 1.512 57.908 56.400 -0.007 0.000 0.814 370 E CB -0.554 29.139 29.700 -0.011 0.000 0.752 370 E HN 0.743 nan 8.360 nan 0.000 0.466 371 Q N 0.651 120.450 119.800 -0.001 0.000 2.079 371 Q HA -0.042 4.326 4.340 0.047 0.000 0.200 371 Q C 2.411 178.412 176.000 0.001 0.000 0.974 371 Q CA 1.176 56.980 55.803 0.001 0.000 0.840 371 Q CB -0.108 28.630 28.738 0.000 0.000 0.898 371 Q HN 0.271 nan 8.270 nan 0.000 0.430 372 R N 0.399 120.899 120.500 0.000 0.000 2.083 372 R HA -0.143 4.225 4.340 0.047 0.000 0.237 372 R C 2.332 178.635 176.300 0.004 0.000 1.137 372 R CA 1.274 57.373 56.100 -0.001 0.000 0.951 372 R CB -0.506 29.794 30.300 0.000 0.000 0.851 372 R HN 0.203 nan 8.270 nan 0.000 0.434 373 A N 1.458 124.282 122.820 0.007 0.000 1.908 373 A HA -0.157 4.191 4.320 0.047 0.000 0.218 373 A C 2.420 180.015 177.584 0.019 0.000 1.181 373 A CA 1.826 53.871 52.037 0.013 0.000 0.627 373 A CB -0.712 18.293 19.000 0.008 0.000 0.818 373 A HN 0.423 nan 8.150 nan 0.000 0.445 374 A N -0.801 122.027 122.820 0.015 0.000 1.933 374 A HA 0.020 4.368 4.320 0.047 0.000 0.218 374 A C 2.221 179.822 177.584 0.029 0.000 1.175 374 A CA 1.784 53.832 52.037 0.018 0.000 0.628 374 A CB -0.777 18.230 19.000 0.011 0.000 0.814 374 A HN 0.389 nan 8.150 nan 0.000 0.444 375 V N 0.004 119.933 119.914 0.025 0.000 2.379 375 V HA -0.206 3.942 4.120 0.047 0.000 0.245 375 V C 2.369 178.500 176.094 0.061 0.000 1.044 375 V CA 1.794 64.114 62.300 0.033 0.000 1.036 375 V CB -0.573 31.254 31.823 0.006 0.000 0.664 375 V HN 0.572 nan 8.190 nan 0.000 0.453 376 I N -0.056 120.541 120.570 0.046 0.000 2.286 376 I HA -0.241 3.957 4.170 0.047 0.000 0.248 376 I C 2.457 178.657 176.117 0.139 0.000 1.115 376 I CA 1.505 62.852 61.300 0.079 0.000 1.392 376 I CB -0.316 37.711 38.000 0.044 0.000 1.065 376 I HN 0.406 nan 8.210 nan 0.000 0.418 377 E N 0.736 120.989 120.200 0.088 0.000 2.017 377 E HA -0.198 4.180 4.350 0.047 0.000 0.193 377 E C 2.329 178.974 176.600 0.076 0.000 0.997 377 E CA 1.038 57.481 56.400 0.071 0.000 0.804 377 E CB -0.142 29.583 29.700 0.041 0.000 0.757 377 E HN 0.380 nan 8.360 nan 0.000 0.448 378 R N 0.104 120.649 120.500 0.074 0.000 2.119 378 R HA -0.202 4.166 4.340 0.047 0.000 0.246 378 R C 2.348 178.698 176.300 0.083 0.000 1.146 378 R CA 1.564 57.702 56.100 0.063 0.000 0.962 378 R CB -0.580 29.756 30.300 0.060 0.000 0.863 378 R HN 0.204 nan 8.270 nan 0.000 0.442 379 F N 1.820 121.763 119.950 -0.011 0.000 2.126 379 F HA -0.183 4.372 4.527 0.046 0.000 0.299 379 F C 2.259 178.051 175.800 -0.014 0.000 1.096 379 F CA 1.512 59.504 58.000 -0.014 0.000 1.255 379 F CB -0.045 38.943 39.000 -0.020 0.000 0.997 379 F HN -0.176 nan 8.300 nan 0.000 0.479 380 R N 0.223 120.708 120.500 -0.024 0.000 2.115 380 R HA -0.110 4.258 4.340 0.047 0.000 0.230 380 R C 2.022 178.237 176.300 -0.141 0.000 1.111 380 R CA 1.299 57.327 56.100 -0.121 0.000 0.976 380 R CB -0.468 29.843 30.300 0.018 0.000 0.870 380 R HN 0.365 nan 8.270 nan 0.000 0.445 381 E N -0.442 119.709 120.200 -0.082 0.000 2.267 381 E HA -0.135 4.243 4.350 0.047 0.000 0.197 381 E C 1.390 177.926 176.600 -0.107 0.000 0.998 381 E CA 1.252 57.610 56.400 -0.069 0.000 0.830 381 E CB -0.025 29.655 29.700 -0.034 0.000 0.751 381 E HN 0.614 nan 8.360 nan 0.000 0.491 382 G N 1.070 109.764 108.800 -0.176 0.000 2.195 382 G HA2 -0.276 3.712 3.960 0.047 0.000 0.246 382 G HA3 -0.276 3.712 3.960 0.047 0.000 0.246 382 G C 1.056 175.889 174.900 -0.113 0.000 0.984 382 G CA 0.450 45.438 45.100 -0.187 0.000 0.633 382 G HN 0.105 nan 8.290 nan 0.000 0.525 383 K N 0.372 120.732 120.400 -0.068 0.000 2.281 383 K HA -0.008 4.340 4.320 0.047 0.000 0.203 383 K C 0.608 177.210 176.600 0.003 0.000 1.046 383 K CA 0.961 57.234 56.287 -0.022 0.000 0.938 383 K CB 0.029 32.528 32.500 -0.003 0.000 0.737 383 K HN 0.527 nan 8.250 nan 0.000 0.458 384 E N 0.245 120.447 120.200 0.003 0.000 2.187 384 E HA 0.199 4.577 4.350 0.047 0.000 0.268 384 E C 0.328 176.951 176.600 0.038 0.000 0.896 384 E CA -0.276 56.179 56.400 0.091 0.000 0.766 384 E CB 1.921 31.773 29.700 0.254 0.000 1.142 384 E HN -0.117 nan 8.360 nan 0.000 0.408 385 K N 0.357 120.811 120.400 0.090 0.000 2.128 385 K HA 0.165 4.513 4.320 0.047 0.000 0.202 385 K C 0.485 177.211 176.600 0.210 0.000 1.050 385 K CA 0.561 56.885 56.287 0.062 0.000 0.966 385 K CB 0.621 33.156 32.500 0.059 0.000 0.759 385 K HN 0.127 nan 8.250 nan 0.000 0.454 386 V N 1.727 121.792 119.914 0.252 0.000 2.656 386 V HA 0.358 4.506 4.120 0.047 0.000 0.307 386 V C -1.155 175.013 176.094 0.123 0.000 1.051 386 V CA -0.900 61.528 62.300 0.214 0.000 0.893 386 V CB 2.089 34.003 31.823 0.151 0.000 0.999 386 V HN 0.118 nan 8.190 nan 0.000 0.426 387 L N 5.174 126.336 121.223 -0.102 0.000 2.349 387 L HA 0.728 5.096 4.340 0.047 0.000 0.278 387 L C -1.093 175.598 176.870 -0.298 0.000 0.996 387 L CA -0.454 54.200 54.840 -0.310 0.000 0.825 387 L CB 1.800 43.357 42.059 -0.837 0.000 1.243 387 L HN 0.466 nan 8.230 nan 0.000 0.412 388 V N 3.621 123.411 119.914 -0.207 0.000 2.472 388 V HA 0.628 4.777 4.120 0.047 0.000 0.290 388 V C 0.139 176.106 176.094 -0.213 0.000 1.037 388 V CA -0.275 61.904 62.300 -0.202 0.000 0.908 388 V CB 1.598 33.352 31.823 -0.116 0.000 0.985 388 V HN 0.840 nan 8.190 nan 0.000 0.454 389 T N 2.487 116.894 114.554 -0.245 0.000 2.894 389 T HA 0.451 4.829 4.350 0.047 0.000 0.309 389 T C -0.202 174.475 174.700 -0.040 0.000 1.208 389 T CA -0.296 61.706 62.100 -0.163 0.000 1.016 389 T CB 1.835 70.566 68.868 -0.230 0.000 1.192 389 T HN 0.698 nan 8.240 nan 0.000 0.491 390 T N 3.538 118.107 114.554 0.026 0.000 2.788 390 T HA 0.206 4.584 4.350 0.047 0.000 0.287 390 T C 1.469 176.260 174.700 0.151 0.000 1.007 390 T CA -0.669 61.484 62.100 0.089 0.000 1.005 390 T CB 0.341 69.252 68.868 0.072 0.000 1.012 390 T HN 0.615 nan 8.240 nan 0.000 0.530 391 N N 0.413 119.195 118.700 0.137 0.000 2.188 391 N HA -0.081 4.687 4.740 0.047 0.000 0.184 391 N C 1.916 177.463 175.510 0.061 0.000 1.018 391 N CA 0.453 53.569 53.050 0.109 0.000 0.858 391 N CB -0.497 37.978 38.487 -0.020 0.000 0.989 391 N HN 0.350 nan 8.380 nan 0.000 0.426 392 V N 0.108 120.047 119.914 0.042 0.000 2.453 392 V HA -0.127 4.021 4.120 0.047 0.000 0.247 392 V C 1.827 177.944 176.094 0.038 0.000 1.048 392 V CA 1.306 63.622 62.300 0.027 0.000 1.049 392 V CB -0.449 31.391 31.823 0.028 0.000 0.672 392 V HN 0.327 nan 8.190 nan 0.000 0.457 393 C N 0.540 119.871 119.300 0.051 0.000 2.522 393 C HA 0.362 4.850 4.460 0.047 0.000 0.271 393 C C 2.444 177.469 174.990 0.058 0.000 1.425 393 C CA 0.651 59.693 59.018 0.041 0.000 1.751 393 C CB -1.335 26.420 27.740 0.026 0.000 1.775 393 C HN 0.699 nan 8.230 nan 0.000 0.557 394 A N -0.453 122.428 122.820 0.103 0.000 2.324 394 A HA 0.215 4.563 4.320 0.047 0.000 0.220 394 A C 1.015 178.673 177.584 0.123 0.000 1.209 394 A CA -0.201 51.936 52.037 0.168 0.000 0.918 394 A CB -0.141 19.093 19.000 0.391 0.000 0.959 394 A HN 0.516 nan 8.150 nan 0.000 0.507 395 R N 0.297 120.824 120.500 0.046 0.000 2.458 395 R HA 0.339 4.707 4.340 0.047 0.000 0.303 395 R C 1.239 177.497 176.300 -0.071 0.000 1.013 395 R CA 1.228 57.305 56.100 -0.038 0.000 1.026 395 R CB -0.167 30.104 30.300 -0.047 0.000 0.948 395 R HN 0.761 nan 8.270 nan 0.000 0.417 396 G N 3.860 112.540 108.800 -0.201 0.000 2.176 396 G HA2 -0.268 3.720 3.960 0.047 0.000 0.253 396 G HA3 -0.268 3.720 3.960 0.047 0.000 0.253 396 G C -0.140 174.751 174.900 -0.015 0.000 0.979 396 G CA -0.022 44.958 45.100 -0.201 0.000 0.641 396 G HN 0.498 nan 8.290 nan 0.000 0.530 397 I N 2.343 122.970 120.570 0.095 0.000 2.337 397 I HA 0.281 4.479 4.170 0.047 0.000 0.291 397 I C -0.099 176.153 176.117 0.226 0.000 1.046 397 I CA -1.594 59.789 61.300 0.138 0.000 1.324 397 I CB 1.271 39.331 38.000 0.099 0.000 1.409 397 I HN -0.022 nan 8.210 nan 0.000 0.494 398 D N 6.728 127.227 120.400 0.165 0.000 2.662 398 D HA 0.042 4.710 4.640 0.047 0.000 0.228 398 D C 0.152 176.497 176.300 0.076 0.000 1.093 398 D CA 0.141 54.213 54.000 0.119 0.000 1.075 398 D CB -0.098 40.755 40.800 0.088 0.000 1.122 398 D HN 0.104 nan 8.370 nan 0.000 0.475 399 V N 0.987 120.950 119.914 0.081 0.000 2.811 399 V HA 0.101 4.249 4.120 0.047 0.000 0.302 399 V C 0.788 176.925 176.094 0.071 0.000 1.063 399 V CA -0.003 62.343 62.300 0.077 0.000 1.088 399 V CB 1.353 33.212 31.823 0.061 0.000 0.982 399 V HN 0.252 nan 8.190 nan 0.000 0.485 400 E N 1.175 121.438 120.200 0.106 0.000 2.392 400 E HA 0.472 4.850 4.350 0.047 0.000 0.269 400 E C -1.056 175.608 176.600 0.106 0.000 0.924 400 E CA -0.646 55.799 56.400 0.076 0.000 0.784 400 E CB 1.274 31.002 29.700 0.045 0.000 1.292 400 E HN 0.593 nan 8.360 nan 0.000 0.447 401 Q N -0.806 119.025 119.800 0.051 0.000 2.470 401 Q HA -0.114 4.254 4.340 0.047 0.000 0.290 401 Q C -1.315 174.720 176.000 0.058 0.000 1.353 401 Q CA 0.400 56.213 55.803 0.017 0.000 0.787 401 Q CB -2.178 26.534 28.738 -0.044 0.000 1.158 401 Q HN 0.218 nan 8.270 nan 0.000 0.426 402 V N 1.253 121.220 119.914 0.087 0.000 2.350 402 V HA 0.287 4.435 4.120 0.047 0.000 0.285 402 V C 1.307 177.432 176.094 0.052 0.000 1.014 402 V CA 0.503 62.876 62.300 0.121 0.000 0.831 402 V CB 1.693 33.601 31.823 0.141 0.000 1.000 402 V HN 0.499 nan 8.190 nan 0.000 0.433 403 S N 4.233 119.955 115.700 0.036 0.000 2.441 403 S HA 0.168 4.666 4.470 0.047 0.000 0.224 403 S C 0.486 175.093 174.600 0.012 0.000 1.043 403 S CA 0.123 58.328 58.200 0.009 0.000 0.948 403 S CB 0.424 63.617 63.200 -0.011 0.000 0.810 403 S HN 0.398 nan 8.310 nan 0.000 0.504 404 V N 1.844 121.771 119.914 0.022 0.000 2.495 404 V HA 0.640 4.788 4.120 0.047 0.000 0.298 404 V C -0.864 175.255 176.094 0.042 0.000 1.031 404 V CA -0.704 61.605 62.300 0.016 0.000 0.871 404 V CB 1.797 33.609 31.823 -0.019 0.000 0.988 404 V HN 0.274 nan 8.190 nan 0.000 0.432 405 V N 5.757 125.702 119.914 0.051 0.000 2.540 405 V HA 0.536 4.684 4.120 0.047 0.000 0.302 405 V C -0.749 175.413 176.094 0.113 0.000 1.035 405 V CA -0.500 61.860 62.300 0.101 0.000 0.873 405 V CB 2.047 33.923 31.823 0.088 0.000 0.992 405 V HN 0.624 nan 8.190 nan 0.000 0.428 406 I N 4.337 125.005 120.570 0.164 0.000 2.405 406 I HA 0.369 4.567 4.170 0.047 0.000 0.280 406 I C 0.061 176.351 176.117 0.288 0.000 1.027 406 I CA -0.709 60.704 61.300 0.189 0.000 1.161 406 I CB 1.208 39.318 38.000 0.184 0.000 1.300 406 I HN 0.499 nan 8.210 nan 0.000 0.463 407 N N 5.423 124.269 118.700 0.244 0.000 2.671 407 N HA 0.046 4.814 4.740 0.047 0.000 0.274 407 N C 1.096 176.769 175.510 0.271 0.000 1.188 407 N CA 0.025 53.235 53.050 0.267 0.000 1.065 407 N CB 0.171 38.759 38.487 0.169 0.000 1.415 407 N HN 0.460 nan 8.380 nan 0.000 0.511 408 F N 0.950 121.015 119.950 0.190 0.000 2.147 408 F HA -0.200 4.355 4.527 0.047 0.000 0.301 408 F C 0.232 176.128 175.800 0.159 0.000 1.084 408 F CA 1.306 59.411 58.000 0.174 0.000 1.268 408 F CB 0.475 39.586 39.000 0.186 0.000 1.009 408 F HN 0.204 nan 8.300 nan 0.000 0.486 409 D N 0.073 120.677 120.400 0.341 0.000 2.780 409 D HA 0.245 4.913 4.640 0.047 0.000 0.242 409 D C -0.806 175.599 176.300 0.175 0.000 1.135 409 D CA -0.452 53.689 54.000 0.235 0.000 0.859 409 D CB 2.031 43.003 40.800 0.288 0.000 1.530 409 D HN -0.273 nan 8.370 nan 0.000 0.493 410 L N 2.498 123.795 121.223 0.122 0.000 2.453 410 L HA 0.235 4.603 4.340 0.047 0.000 0.272 410 L C -1.914 174.998 176.870 0.070 0.000 1.182 410 L CA -1.248 53.650 54.840 0.096 0.000 0.858 410 L CB -0.488 41.598 42.059 0.046 0.000 1.120 410 L HN 0.070 nan 8.230 nan 0.000 0.474 411 P HA 0.095 nan 4.420 nan 0.000 0.264 411 P C -0.483 176.816 177.300 -0.002 0.000 1.236 411 P CA 0.052 63.158 63.100 0.011 0.000 0.811 411 P CB 0.465 32.180 31.700 0.026 0.000 0.840 412 V N 2.449 122.349 119.914 -0.022 0.000 2.513 412 V HA 0.430 4.578 4.120 0.047 0.000 0.299 412 V C 0.840 176.919 176.094 -0.025 0.000 1.035 412 V CA -0.220 62.072 62.300 -0.012 0.000 0.889 412 V CB 1.321 33.161 31.823 0.029 0.000 0.988 412 V HN 0.575 nan 8.190 nan 0.000 0.440 413 D N 3.033 123.423 120.400 -0.017 0.000 2.384 413 D HA 0.472 5.140 4.640 0.047 0.000 0.244 413 D C 1.319 177.619 176.300 -0.001 0.000 1.251 413 D CA 0.275 54.265 54.000 -0.017 0.000 0.961 413 D CB 0.467 41.256 40.800 -0.018 0.000 1.116 413 D HN 0.820 nan 8.370 nan 0.000 0.484 414 K N -1.495 118.904 120.400 -0.001 0.000 2.362 414 K HA 0.180 4.528 4.320 0.047 0.000 0.200 414 K C 1.894 178.506 176.600 0.019 0.000 1.046 414 K CA 1.940 58.233 56.287 0.011 0.000 0.952 414 K CB -1.289 31.215 32.500 0.007 0.000 0.753 414 K HN 0.806 nan 8.250 nan 0.000 0.466 415 D N -1.199 119.210 120.400 0.015 0.000 2.349 415 D HA 0.338 5.006 4.640 0.047 0.000 0.224 415 D C 1.647 177.966 176.300 0.031 0.000 1.029 415 D CA 1.032 55.043 54.000 0.019 0.000 0.879 415 D CB -0.521 40.286 40.800 0.011 0.000 0.906 415 D HN 1.138 nan 8.370 nan 0.000 0.528 416 G N -0.250 108.574 108.800 0.040 0.000 2.176 416 G HA2 -0.241 3.748 3.960 0.047 0.000 0.253 416 G HA3 -0.241 3.748 3.960 0.047 0.000 0.253 416 G C 0.291 175.227 174.900 0.060 0.000 0.979 416 G CA 0.256 45.397 45.100 0.068 0.000 0.641 416 G HN 0.641 nan 8.290 nan 0.000 0.530 417 N N 1.206 119.921 118.700 0.025 0.000 2.482 417 N HA 0.445 5.213 4.740 0.047 0.000 0.279 417 N C -2.875 172.619 175.510 -0.027 0.000 1.182 417 N CA -1.699 51.350 53.050 -0.001 0.000 0.969 417 N CB 1.210 39.694 38.487 -0.006 0.000 1.201 417 N HN -0.067 nan 8.380 nan 0.000 0.523 418 P HA -0.100 nan 4.420 nan 0.000 0.261 418 P C -0.716 176.539 177.300 -0.075 0.000 1.173 418 P CA 0.631 63.686 63.100 -0.075 0.000 0.760 418 P CB 0.304 31.937 31.700 -0.111 0.000 0.783 419 D N 3.560 123.931 120.400 -0.047 0.000 2.564 419 D HA 0.048 4.716 4.640 0.047 0.000 0.226 419 D C 0.720 177.016 176.300 -0.007 0.000 1.149 419 D CA -0.143 53.835 54.000 -0.037 0.000 0.994 419 D CB -0.429 40.356 40.800 -0.025 0.000 1.029 419 D HN 0.139 nan 8.370 nan 0.000 0.517 420 N N 1.968 120.615 118.700 -0.088 0.000 2.166 420 N HA -0.139 4.629 4.740 0.047 0.000 0.186 420 N C 1.298 176.904 175.510 0.161 0.000 1.019 420 N CA 0.704 53.733 53.050 -0.034 0.000 0.856 420 N CB 0.321 38.405 38.487 -0.671 0.000 0.993 420 N HN 0.524 nan 8.380 nan 0.000 0.426 421 E N 0.817 121.049 120.200 0.053 0.000 2.033 421 E HA -0.136 4.242 4.350 0.047 0.000 0.199 421 E C 1.901 178.571 176.600 0.117 0.000 1.011 421 E CA 1.241 57.697 56.400 0.093 0.000 0.815 421 E CB -0.724 28.993 29.700 0.029 0.000 0.755 421 E HN 0.316 nan 8.360 nan 0.000 0.451 422 T N 0.891 115.478 114.554 0.055 0.000 2.684 422 T HA -0.195 4.183 4.350 0.047 0.000 0.267 422 T C 1.719 176.441 174.700 0.037 0.000 1.036 422 T CA 1.490 63.600 62.100 0.016 0.000 1.148 422 T CB -0.573 68.263 68.868 -0.054 0.000 0.863 422 T HN 0.236 nan 8.240 nan 0.000 0.436 423 Y N 1.461 121.735 120.300 -0.044 0.000 2.053 423 Y HA -0.229 4.349 4.550 0.047 0.000 0.277 423 Y C 2.251 178.097 175.900 -0.090 0.000 1.159 423 Y CA 1.446 59.498 58.100 -0.080 0.000 1.125 423 Y CB -0.624 37.816 38.460 -0.034 0.000 0.969 423 Y HN 0.095 nan 8.280 nan 0.000 0.492 424 L N 0.195 121.541 121.223 0.204 0.000 2.013 424 L HA -0.291 4.077 4.340 0.047 0.000 0.212 424 L C 2.558 179.442 176.870 0.023 0.000 1.073 424 L CA 2.490 57.383 54.840 0.087 0.000 0.753 424 L CB -1.514 40.712 42.059 0.278 0.000 0.890 424 L HN 0.504 nan 8.230 nan 0.000 0.432 425 H N 0.042 119.098 119.070 -0.024 0.000 2.289 425 H HA -0.211 4.373 4.556 0.046 0.000 0.296 425 H C 2.361 177.635 175.328 -0.090 0.000 1.091 425 H CA 2.461 58.482 56.048 -0.044 0.000 1.274 425 H CB 0.181 29.919 29.762 -0.040 0.000 1.364 425 H HN 0.358 nan 8.280 nan 0.000 0.490 426 R N -0.215 120.201 120.500 -0.140 0.000 2.070 426 R HA -0.107 4.261 4.340 0.047 0.000 0.233 426 R C 2.541 178.722 176.300 -0.199 0.000 1.137 426 R CA 1.682 57.654 56.100 -0.214 0.000 0.945 426 R CB 0.006 30.054 30.300 -0.420 0.000 0.845 426 R HN 0.344 nan 8.270 nan 0.000 0.430 427 I N -0.124 120.278 120.570 -0.279 0.000 2.406 427 I HA -0.003 4.195 4.170 0.047 0.000 0.249 427 I C 2.472 178.496 176.117 -0.154 0.000 1.122 427 I CA 1.162 62.318 61.300 -0.240 0.000 1.431 427 I CB -1.930 35.847 38.000 -0.372 0.000 1.087 427 I HN 0.238 nan 8.210 nan 0.000 0.424 428 G N 2.218 110.931 108.800 -0.145 0.000 2.574 428 G HA2 -0.307 3.681 3.960 0.047 0.000 0.220 428 G HA3 -0.307 3.681 3.960 0.047 0.000 0.220 428 G C 0.884 175.735 174.900 -0.080 0.000 1.173 428 G CA 1.479 46.524 45.100 -0.091 0.000 0.772 428 G HN 0.636 nan 8.290 nan 0.000 0.585 435 K N 0.339 120.733 120.400 -0.011 0.000 2.286 435 K HA 0.327 4.675 4.320 0.047 0.000 0.256 435 K C 0.285 176.880 176.600 -0.009 0.000 0.999 435 K CA -0.469 55.812 56.287 -0.011 0.000 0.908 435 K CB 1.391 33.883 32.500 -0.013 0.000 0.981 435 K HN 0.557 nan 8.250 nan 0.000 0.500 436 R N 0.211 120.707 120.500 -0.007 0.000 2.438 436 R HA 0.202 4.570 4.340 0.047 0.000 0.287 436 R C -0.410 175.889 176.300 -0.001 0.000 1.077 436 R CA -0.044 56.055 56.100 -0.002 0.000 1.034 436 R CB 0.669 30.970 30.300 0.001 0.000 0.993 436 R HN 0.840 nan 8.270 nan 0.000 0.459 437 G N 2.782 111.584 108.800 0.002 0.000 2.600 437 G HA2 0.591 4.579 3.960 0.047 0.000 0.303 437 G HA3 0.591 4.579 3.960 0.047 0.000 0.303 437 G C -1.887 173.026 174.900 0.022 0.000 1.253 437 G CA -0.687 44.415 45.100 0.003 0.000 0.974 437 G HN 0.527 nan 8.290 nan 0.000 0.483 438 L N 0.037 121.277 121.223 0.028 0.000 2.526 438 L HA 0.838 5.206 4.340 0.047 0.000 0.263 438 L C -0.549 176.359 176.870 0.063 0.000 0.943 438 L CA -0.517 54.364 54.840 0.069 0.000 0.859 438 L CB 1.788 43.887 42.059 0.067 0.000 1.313 438 L HN 1.029 nan 8.230 nan 0.000 0.406 439 A N 4.073 126.954 122.820 0.101 0.000 2.374 439 A HA 0.924 5.272 4.320 0.047 0.000 0.317 439 A C -1.565 176.124 177.584 0.174 0.000 1.094 439 A CA -0.580 51.506 52.037 0.083 0.000 0.765 439 A CB 2.026 21.025 19.000 -0.002 0.000 1.268 439 A HN 0.687 nan 8.150 nan 0.000 0.438 440 V N 3.219 123.220 119.914 0.144 0.000 2.524 440 V HA 0.336 4.484 4.120 0.047 0.000 0.297 440 V C -0.758 175.433 176.094 0.162 0.000 1.035 440 V CA -0.915 61.486 62.300 0.168 0.000 0.867 440 V CB 1.707 33.587 31.823 0.096 0.000 1.004 440 V HN 0.906 nan 8.190 nan 0.000 0.426 441 N N 5.225 124.047 118.700 0.202 0.000 2.419 441 N HA 0.504 5.272 4.740 0.047 0.000 0.277 441 N C -0.867 174.730 175.510 0.145 0.000 1.006 441 N CA -0.766 52.393 53.050 0.183 0.000 0.923 441 N CB 1.958 40.572 38.487 0.211 0.000 1.140 441 N HN 0.417 nan 8.380 nan 0.000 0.488 442 M N 2.263 121.899 119.600 0.059 0.000 2.120 442 M HA 0.255 4.763 4.480 0.047 0.000 0.354 442 M C -0.229 176.081 176.300 0.016 0.000 1.287 442 M CA -0.687 54.600 55.300 -0.022 0.000 1.103 442 M CB 0.366 32.821 32.600 -0.242 0.000 1.623 442 M HN 0.117 nan 8.290 nan 0.000 0.471 443 V N 4.368 124.320 119.914 0.063 0.000 2.435 443 V HA 0.364 4.512 4.120 0.047 0.000 0.290 443 V C 0.225 176.342 176.094 0.037 0.000 1.030 443 V CA -0.576 61.759 62.300 0.059 0.000 0.881 443 V CB 1.578 33.465 31.823 0.107 0.000 0.983 443 V HN 0.871 nan 8.190 nan 0.000 0.445 444 D N 1.189 121.604 120.400 0.026 0.000 2.527 444 D HA 0.222 4.890 4.640 0.047 0.000 0.224 444 D C 0.247 176.570 176.300 0.038 0.000 1.217 444 D CA 0.211 54.225 54.000 0.023 0.000 0.819 444 D CB 0.647 41.454 40.800 0.011 0.000 1.061 444 D HN 0.612 nan 8.370 nan 0.000 0.515 445 S N -1.505 114.222 115.700 0.045 0.000 2.615 445 S HA 0.321 4.819 4.470 0.047 0.000 0.268 445 S C 0.169 174.801 174.600 0.053 0.000 1.146 445 S CA -0.889 57.346 58.200 0.058 0.000 0.818 445 S CB 1.664 64.918 63.200 0.090 0.000 1.111 445 S HN -0.209 nan 8.310 nan 0.000 0.465 446 K N 0.495 120.931 120.400 0.061 0.000 2.362 446 K HA -0.054 4.294 4.320 0.047 0.000 0.200 446 K C 1.618 178.259 176.600 0.069 0.000 1.046 446 K CA 1.753 58.071 56.287 0.051 0.000 0.952 446 K CB -0.722 31.807 32.500 0.049 0.000 0.753 446 K HN 0.844 nan 8.250 nan 0.000 0.466 447 H N 0.890 119.959 119.070 -0.002 0.000 2.343 447 H HA -0.018 4.566 4.556 0.047 0.000 0.303 447 H C 1.970 177.293 175.328 -0.008 0.000 1.068 447 H CA 2.169 58.215 56.048 -0.004 0.000 1.359 447 H CB 0.022 29.785 29.762 0.002 0.000 1.402 447 H HN 0.125 nan 8.280 nan 0.000 0.515 448 S N -0.424 115.182 115.700 -0.157 0.000 2.428 448 S HA -0.154 4.344 4.470 0.047 0.000 0.230 448 S C 2.198 176.699 174.600 -0.166 0.000 1.014 448 S CA 1.129 59.206 58.200 -0.205 0.000 0.957 448 S CB -0.347 62.819 63.200 -0.057 0.000 0.784 448 S HN 0.425 nan 8.310 nan 0.000 0.499 449 M N 2.939 122.470 119.600 -0.115 0.000 2.296 449 M HA 0.048 4.556 4.480 0.047 0.000 0.265 449 M C 1.754 177.963 176.300 -0.151 0.000 1.064 449 M CA 1.413 56.631 55.300 -0.138 0.000 1.109 449 M CB -0.916 31.636 32.600 -0.081 0.000 1.396 449 M HN 0.376 nan 8.290 nan 0.000 0.430 450 N N 0.547 119.166 118.700 -0.134 0.000 2.120 450 N HA -0.109 4.659 4.740 0.047 0.000 0.188 450 N C 1.501 176.920 175.510 -0.152 0.000 1.024 450 N CA 1.805 54.782 53.050 -0.121 0.000 0.852 450 N CB -0.292 38.143 38.487 -0.087 0.000 1.003 450 N HN 0.551 nan 8.380 nan 0.000 0.424 451 I N 0.009 120.452 120.570 -0.211 0.000 2.179 451 I HA -0.245 3.953 4.170 0.047 0.000 0.242 451 I C 2.219 178.236 176.117 -0.166 0.000 1.088 451 I CA 0.650 61.837 61.300 -0.188 0.000 1.357 451 I CB -0.302 37.572 38.000 -0.211 0.000 1.051 451 I HN 0.141 nan 8.210 nan 0.000 0.409 452 L N 1.112 122.225 121.223 -0.183 0.000 2.042 452 L HA -0.229 4.139 4.340 0.047 0.000 0.210 452 L C 2.244 178.992 176.870 -0.203 0.000 1.076 452 L CA 1.867 56.581 54.840 -0.211 0.000 0.749 452 L CB -0.689 41.197 42.059 -0.288 0.000 0.893 452 L HN 0.234 nan 8.230 nan 0.000 0.432 453 N N -0.190 118.401 118.700 -0.183 0.000 2.166 453 N HA -0.154 4.614 4.740 0.047 0.000 0.186 453 N C 1.881 177.337 175.510 -0.091 0.000 1.019 453 N CA 1.269 54.238 53.050 -0.134 0.000 0.856 453 N CB -0.205 38.216 38.487 -0.110 0.000 0.993 453 N HN 0.409 nan 8.380 nan 0.000 0.426 454 R N 0.228 120.672 120.500 -0.092 0.000 2.189 454 R HA 0.140 4.508 4.340 0.047 0.000 0.218 454 R C 2.062 178.332 176.300 -0.050 0.000 1.074 454 R CA 0.483 56.546 56.100 -0.063 0.000 0.991 454 R CB -0.015 30.245 30.300 -0.067 0.000 0.883 454 R HN 0.252 nan 8.270 nan 0.000 0.457 455 I N 0.373 120.887 120.570 -0.093 0.000 2.333 455 I HA -0.224 3.974 4.170 0.047 0.000 0.246 455 I C 2.693 178.837 176.117 0.047 0.000 1.106 455 I CA 1.008 62.258 61.300 -0.084 0.000 1.411 455 I CB -0.184 37.635 38.000 -0.303 0.000 1.082 455 I HN 0.217 nan 8.210 nan 0.000 0.420 456 Q N 1.062 120.842 119.800 -0.034 0.000 2.084 456 Q HA -0.288 4.081 4.340 0.047 0.000 0.202 456 Q C 2.117 178.147 176.000 0.050 0.000 0.978 456 Q CA 1.927 57.736 55.803 0.010 0.000 0.844 456 Q CB 0.000 28.712 28.738 -0.044 0.000 0.898 456 Q HN 0.470 nan 8.270 nan 0.000 0.426 457 E N -0.447 119.761 120.200 0.014 0.000 2.047 457 E HA -0.271 4.107 4.350 0.047 0.000 0.191 457 E C 2.110 178.708 176.600 -0.004 0.000 0.987 457 E CA 1.034 57.434 56.400 -0.000 0.000 0.799 457 E CB -0.305 29.382 29.700 -0.021 0.000 0.752 457 E HN 0.494 nan 8.360 nan 0.000 0.449 458 H N -0.493 118.505 119.070 -0.119 0.000 2.353 458 H HA -0.179 4.405 4.556 0.047 0.000 0.298 458 H C 1.488 176.625 175.328 -0.319 0.000 1.103 458 H CA 1.919 57.810 56.048 -0.261 0.000 1.293 458 H CB -0.204 29.316 29.762 -0.403 0.000 1.372 458 H HN 0.249 nan 8.280 nan 0.000 0.501 459 F N 0.239 120.258 119.950 0.114 0.000 2.754 459 F HA 0.130 4.685 4.527 0.046 0.000 0.297 459 F C 1.102 176.903 175.800 0.002 0.000 1.122 459 F CA 0.173 58.218 58.000 0.076 0.000 1.400 459 F CB 0.072 39.122 39.000 0.084 0.000 1.117 459 F HN 0.086 nan 8.300 nan 0.000 0.587 460 N N 0.954 119.728 118.700 0.122 0.000 2.725 460 N HA -0.208 4.560 4.740 0.047 0.000 0.249 460 N C -0.391 175.161 175.510 0.071 0.000 1.103 460 N CA 0.769 53.855 53.050 0.060 0.000 0.707 460 N CB -0.752 37.746 38.487 0.018 0.000 1.043 460 N HN 0.232 nan 8.380 nan 0.000 0.553 461 K N 0.856 121.313 120.400 0.096 0.000 2.259 461 K HA 0.287 4.635 4.320 0.047 0.000 0.249 461 K C 0.230 176.844 176.600 0.023 0.000 0.942 461 K CA -0.547 55.771 56.287 0.053 0.000 0.816 461 K CB 2.090 34.622 32.500 0.053 0.000 1.155 461 K HN 0.026 nan 8.250 nan 0.000 0.428 462 K N 3.541 123.940 120.400 -0.002 0.000 2.349 462 K HA 0.210 4.558 4.320 0.047 0.000 0.288 462 K C -0.277 176.305 176.600 -0.029 0.000 1.058 462 K CA -0.191 56.089 56.287 -0.012 0.000 0.953 462 K CB 0.317 32.805 32.500 -0.019 0.000 0.997 462 K HN 0.495 nan 8.250 nan 0.000 0.477 463 I N 5.127 125.703 120.570 0.009 0.000 2.268 463 I HA 0.050 4.248 4.170 0.047 0.000 0.290 463 I C 0.460 176.682 176.117 0.176 0.000 1.125 463 I CA -0.322 61.013 61.300 0.058 0.000 1.236 463 I CB 0.521 38.565 38.000 0.073 0.000 1.469 463 I HN 0.637 nan 8.210 nan 0.000 0.512 464 E N 7.046 127.238 120.200 -0.014 0.000 2.366 464 E HA 0.048 4.426 4.350 0.047 0.000 0.266 464 E C 0.260 176.860 176.600 -0.000 0.000 1.015 464 E CA -0.580 55.818 56.400 -0.004 0.000 0.906 464 E CB 0.814 30.423 29.700 -0.152 0.000 0.979 464 E HN 0.458 nan 8.360 nan 0.000 0.443 465 R N 3.953 124.381 120.500 -0.120 0.000 2.570 465 R HA 0.157 4.525 4.340 0.047 0.000 0.277 465 R C -1.088 175.046 176.300 -0.277 0.000 1.039 465 R CA -0.140 55.545 56.100 -0.692 0.000 1.065 465 R CB 0.353 30.348 30.300 -0.510 0.000 0.964 465 R HN 0.474 nan 8.270 nan 0.000 0.428 466 L N 3.101 124.142 121.223 -0.303 0.000 2.422 466 L HA 0.388 4.756 4.340 0.047 0.000 0.264 466 L C -1.404 175.381 176.870 -0.142 0.000 0.984 466 L CA -0.537 54.236 54.840 -0.113 0.000 0.819 466 L CB 2.111 44.150 42.059 -0.034 0.000 1.330 466 L HN 0.675 nan 8.230 nan 0.000 0.410 467 D N 0.438 120.781 120.400 -0.096 0.000 2.192 467 D HA 0.304 4.972 4.640 0.047 0.000 0.246 467 D C 1.075 177.334 176.300 -0.068 0.000 1.042 467 D CA 0.427 54.381 54.000 -0.076 0.000 0.847 467 D CB 2.149 42.916 40.800 -0.054 0.000 1.186 467 D HN 0.762 nan 8.370 nan 0.000 0.461 468 T N 0.732 115.251 114.554 -0.058 0.000 2.653 468 T HA -0.280 4.098 4.350 0.047 0.000 0.268 468 T C 0.976 175.646 174.700 -0.050 0.000 1.035 468 T CA 1.831 63.898 62.100 -0.055 0.000 1.154 468 T CB -0.324 68.521 68.868 -0.039 0.000 0.862 468 T HN 0.345 nan 8.240 nan 0.000 0.441 469 D N 2.179 122.556 120.400 -0.038 0.000 2.218 469 D HA 0.117 4.785 4.640 0.047 0.000 0.204 469 D C 1.868 178.146 176.300 -0.036 0.000 0.976 469 D CA 1.451 55.433 54.000 -0.031 0.000 0.853 469 D CB -0.550 40.237 40.800 -0.021 0.000 0.939 469 D HN 0.842 nan 8.370 nan 0.000 0.481 470 D N -0.308 120.066 120.400 -0.044 0.000 2.388 470 D HA 0.492 5.160 4.640 0.047 0.000 0.221 470 D C 0.986 177.245 176.300 -0.068 0.000 1.133 470 D CA 0.309 54.281 54.000 -0.045 0.000 0.831 470 D CB -0.832 39.947 40.800 -0.036 0.000 0.962 470 D HN 0.336 nan 8.370 nan 0.000 0.502 471 L N 0.000 121.173 121.223 -0.084 0.000 2.949 471 L HA 0.000 4.368 4.340 0.047 0.000 0.249 471 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 471 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 471 L HN 0.000 nan 8.230 nan 0.000 0.502