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 3eih_1_C DATA FIRST_RESID 123 DATA SEQUENCE ILSEKPNVKW EDVAGLEGAK EALKEAVILP VKFPHLFKGN RKPTSGILLY DATA SEQUENCE GPPGTGKSYL AKAVATEANS TFFSVSSSDL VSKWMGESEK LVKQLFAMAR DATA SEQUENCE ENKPSIIFID QVDALTGXXX XXESEASRRI KTELLVQMNG VGNDSQGVLV DATA SEQUENCE LGATNIPWQL DSAIRRRFER RIYIPLPDLA ARTTMFEINV GDTPCVLTKE DATA SEQUENCE DYRTLGAMTE GYSGSDIAVV VKDALMQPIR KIQSATHFKD VSTEDDETRK DATA SEQUENCE LTPCSPGDDG AIEMSWTDIE ADELKEPDLT IKDFLKAIKS TRPTVNEDDL DATA SEQUENCE LKQEQFTRDF GQEGN 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 123 I HA 0.000 nan 4.170 nan 0.000 0.288 123 I C 0.000 176.010 176.117 -0.179 0.000 1.063 123 I CA 0.000 61.167 61.300 -0.221 0.000 1.566 123 I CB 0.000 37.836 38.000 -0.273 0.000 1.214 124 L N 3.028 124.180 121.223 -0.119 0.000 2.473 124 L HA 0.478 4.818 4.340 0.000 0.000 0.265 124 L C 0.623 177.466 176.870 -0.046 0.000 1.243 124 L CA 0.253 55.064 54.840 -0.047 0.000 0.822 124 L CB 0.910 42.982 42.059 0.021 0.000 1.101 124 L HN 0.664 nan 8.230 nan 0.000 0.507 125 S N 0.750 116.476 115.700 0.043 0.000 2.582 125 S HA 0.365 4.835 4.470 0.000 0.000 0.296 125 S C -1.324 173.376 174.600 0.166 0.000 1.118 125 S CA -0.689 57.591 58.200 0.134 0.000 0.947 125 S CB 0.851 64.085 63.200 0.057 0.000 1.131 125 S HN 0.723 nan 8.310 nan 0.000 0.453 126 E N 3.302 123.644 120.200 0.235 0.000 2.830 126 E HA 0.146 4.496 4.350 0.000 0.000 0.333 126 E C -1.484 175.220 176.600 0.174 0.000 0.974 126 E CA -0.483 56.020 56.400 0.172 0.000 0.819 126 E CB 0.817 30.586 29.700 0.116 0.000 1.293 126 E HN 0.602 nan 8.360 nan 0.000 0.419 127 K N 5.190 125.647 120.400 0.096 0.000 2.361 127 K HA 0.149 4.469 4.320 0.000 0.000 0.283 127 K C -2.079 174.515 176.600 -0.011 0.000 1.078 127 K CA -0.785 55.525 56.287 0.038 0.000 1.041 127 K CB 0.245 32.748 32.500 0.005 0.000 0.932 127 K HN 0.277 nan 8.250 nan 0.000 0.462 128 P HA 0.193 nan 4.420 nan 0.000 0.321 128 P C -1.020 176.199 177.300 -0.134 0.000 1.304 128 P CA -0.738 62.290 63.100 -0.120 0.000 0.759 128 P CB 0.647 32.207 31.700 -0.233 0.000 1.385 129 N N -0.298 118.311 118.700 -0.152 0.000 2.558 129 N HA 0.424 5.164 4.740 0.000 0.000 0.285 129 N C -1.949 173.457 175.510 -0.173 0.000 1.112 129 N CA -0.269 52.692 53.050 -0.148 0.000 0.857 129 N CB 0.926 39.347 38.487 -0.110 0.000 1.376 129 N HN 0.211 nan 8.380 nan 0.000 0.526 130 V N 0.083 119.868 119.914 -0.214 0.000 2.924 130 V HA 0.569 4.689 4.120 0.000 0.000 0.300 130 V C -0.552 175.351 176.094 -0.318 0.000 1.227 130 V CA -0.995 61.168 62.300 -0.228 0.000 0.954 130 V CB 1.694 33.389 31.823 -0.212 0.000 1.055 130 V HN 0.460 nan 8.190 nan 0.000 0.429 131 K N 1.727 121.966 120.400 -0.268 0.000 2.221 131 K HA 0.603 4.923 4.320 0.000 0.000 0.243 131 K C 0.016 176.445 176.600 -0.286 0.000 0.968 131 K CA -0.706 55.389 56.287 -0.320 0.000 0.846 131 K CB 1.436 33.854 32.500 -0.136 0.000 1.141 131 K HN 0.702 nan 8.250 nan 0.000 0.434 132 W N 1.085 122.368 121.300 -0.027 0.000 2.560 132 W HA -0.078 4.582 4.660 0.000 0.000 0.252 132 W C 0.879 177.386 176.519 -0.019 0.000 1.242 132 W CA 0.343 57.673 57.345 -0.025 0.000 1.242 132 W CB 0.003 29.449 29.460 -0.023 0.000 1.136 132 W HN 0.702 nan 8.180 nan 0.000 0.625 133 E N 0.064 120.339 120.200 0.125 0.000 2.299 133 E HA -0.112 4.238 4.350 0.000 0.000 0.193 133 E C 0.888 177.515 176.600 0.045 0.000 0.998 133 E CA 0.833 57.279 56.400 0.077 0.000 0.851 133 E CB -0.119 29.608 29.700 0.045 0.000 0.795 133 E HN 0.272 nan 8.360 nan 0.000 0.492 134 D N 0.085 120.500 120.400 0.025 0.000 2.349 134 D HA -0.019 4.621 4.640 0.000 0.000 0.224 134 D C -0.232 176.124 176.300 0.093 0.000 1.029 134 D CA 0.432 54.451 54.000 0.032 0.000 0.879 134 D CB 0.607 41.406 40.800 -0.003 0.000 0.906 134 D HN -0.083 nan 8.370 nan 0.000 0.528 135 V N 0.981 120.945 119.914 0.084 0.000 2.465 135 V HA 0.465 4.586 4.120 0.000 0.000 0.263 135 V C -0.015 176.109 176.094 0.052 0.000 0.981 135 V CA -1.232 61.110 62.300 0.071 0.000 0.838 135 V CB 0.990 32.825 31.823 0.020 0.000 1.068 135 V HN 0.117 nan 8.190 nan 0.000 0.458 136 A N 2.455 125.299 122.820 0.041 0.000 2.477 136 A HA 0.726 5.046 4.320 0.000 0.000 0.246 136 A C 1.296 178.889 177.584 0.014 0.000 1.078 136 A CA 1.158 53.212 52.037 0.027 0.000 0.770 136 A CB 0.177 19.188 19.000 0.018 0.000 1.011 136 A HN 1.868 nan 8.150 nan 0.000 0.494 137 G N 1.097 109.904 108.800 0.011 0.000 2.591 137 G HA2 -0.031 3.930 3.960 0.000 0.000 0.226 137 G HA3 -0.031 3.930 3.960 0.000 0.000 0.226 137 G C 0.095 174.990 174.900 -0.008 0.000 1.598 137 G CA -0.129 44.971 45.100 0.001 0.000 1.349 137 G HN 2.009 nan 8.290 nan 0.000 0.493 138 L N 1.802 123.011 121.223 -0.023 0.000 2.891 138 L HA 0.379 4.719 4.340 0.000 0.000 0.290 138 L C 1.346 178.202 176.870 -0.023 0.000 1.093 138 L CA 1.801 56.619 54.840 -0.037 0.000 1.108 138 L CB -0.797 41.219 42.059 -0.071 0.000 1.488 138 L HN 0.797 nan 8.230 nan 0.000 0.447 139 E N 1.231 121.413 120.200 -0.030 0.000 2.434 139 E HA 0.129 4.479 4.350 0.000 0.000 0.207 139 E C 1.797 178.348 176.600 -0.083 0.000 0.929 139 E CA 0.402 56.771 56.400 -0.050 0.000 1.001 139 E CB -0.114 29.563 29.700 -0.038 0.000 1.016 139 E HN 0.575 nan 8.360 nan 0.000 0.502 140 G N 1.714 110.481 108.800 -0.054 0.000 2.432 140 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 140 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 140 G C 1.698 176.568 174.900 -0.050 0.000 1.135 140 G CA 0.897 45.968 45.100 -0.047 0.000 0.767 140 G HN 0.378 nan 8.290 nan 0.000 0.550 141 A N 0.785 123.578 122.820 -0.046 0.000 1.898 141 A HA 0.066 4.386 4.320 0.000 0.000 0.216 141 A C 2.290 179.833 177.584 -0.068 0.000 1.181 141 A CA 1.792 53.806 52.037 -0.039 0.000 0.620 141 A CB -0.298 18.674 19.000 -0.045 0.000 0.819 141 A HN 0.351 nan 8.150 nan 0.000 0.442 142 K N -0.547 119.787 120.400 -0.110 0.000 2.057 142 K HA -0.194 4.126 4.320 0.000 0.000 0.207 142 K C 2.072 178.392 176.600 -0.467 0.000 1.049 142 K CA 1.497 57.614 56.287 -0.283 0.000 0.931 142 K CB -0.122 32.226 32.500 -0.253 0.000 0.714 142 K HN 0.510 nan 8.250 nan 0.000 0.440 143 E N 1.282 121.302 120.200 -0.300 0.000 2.026 143 E HA -0.265 4.085 4.350 0.000 0.000 0.206 143 E C 1.795 178.286 176.600 -0.181 0.000 1.028 143 E CA 2.064 58.319 56.400 -0.242 0.000 0.845 143 E CB -0.449 29.170 29.700 -0.135 0.000 0.772 143 E HN 0.257 nan 8.360 nan 0.000 0.462 144 A N 0.042 122.803 122.820 -0.099 0.000 1.909 144 A HA -0.271 4.049 4.320 0.000 0.000 0.221 144 A C 2.375 179.939 177.584 -0.033 0.000 1.223 144 A CA 2.388 54.404 52.037 -0.035 0.000 0.658 144 A CB -1.160 17.846 19.000 0.010 0.000 0.831 144 A HN 0.349 nan 8.150 nan 0.000 0.462 145 L N -0.786 120.405 121.223 -0.053 0.000 2.056 145 L HA -0.167 4.173 4.340 0.000 0.000 0.207 145 L C 2.484 179.349 176.870 -0.008 0.000 1.078 145 L CA 2.066 56.917 54.840 0.020 0.000 0.749 145 L CB -0.414 41.726 42.059 0.135 0.000 0.901 145 L HN 0.326 nan 8.230 nan 0.000 0.433 146 K N -0.054 120.236 120.400 -0.185 0.000 1.991 146 K HA -0.217 4.103 4.320 0.000 0.000 0.212 146 K C 2.081 178.660 176.600 -0.036 0.000 1.049 146 K CA 1.866 58.071 56.287 -0.137 0.000 0.932 146 K CB -0.273 32.040 32.500 -0.313 0.000 0.717 146 K HN 0.351 nan 8.250 nan 0.000 0.441 147 E N 0.139 120.310 120.200 -0.048 0.000 2.118 147 E HA -0.203 4.147 4.350 0.000 0.000 0.195 147 E C 1.967 178.586 176.600 0.032 0.000 0.992 147 E CA 1.208 57.612 56.400 0.007 0.000 0.804 147 E CB -0.073 29.628 29.700 0.003 0.000 0.741 147 E HN 0.370 nan 8.360 nan 0.000 0.458 148 A N 0.423 123.258 122.820 0.024 0.000 1.943 148 A HA -0.008 4.312 4.320 0.000 0.000 0.213 148 A C 2.314 179.888 177.584 -0.017 0.000 1.181 148 A CA 0.646 52.700 52.037 0.028 0.000 0.653 148 A CB 0.086 19.119 19.000 0.054 0.000 0.833 148 A HN 0.092 nan 8.150 nan 0.000 0.451 149 V N -0.306 119.612 119.914 0.006 0.000 2.521 149 V HA -0.003 4.117 4.120 0.000 0.000 0.239 149 V C 2.256 178.335 176.094 -0.024 0.000 1.053 149 V CA 0.700 62.998 62.300 -0.004 0.000 1.073 149 V CB -0.593 31.270 31.823 0.066 0.000 0.746 149 V HN 0.352 nan 8.190 nan 0.000 0.476 150 I N 0.116 120.707 120.570 0.034 0.000 2.133 150 I HA -0.175 3.995 4.170 0.000 0.000 0.238 150 I C 2.395 178.524 176.117 0.020 0.000 1.074 150 I CA 1.425 62.756 61.300 0.052 0.000 1.342 150 I CB -1.104 36.967 38.000 0.119 0.000 1.053 150 I HN 0.235 nan 8.210 nan 0.000 0.404 151 L N 1.664 122.919 121.223 0.054 0.000 1.976 151 L HA -0.206 4.134 4.340 0.000 0.000 0.223 151 L C -0.469 176.438 176.870 0.061 0.000 1.081 151 L CA 2.395 57.325 54.840 0.149 0.000 0.784 151 L CB -1.539 40.620 42.059 0.167 0.000 0.896 151 L HN 0.155 nan 8.230 nan 0.000 0.438 152 P HA -0.088 nan 4.420 nan 0.000 0.234 152 P C 1.549 178.677 177.300 -0.288 0.000 1.167 152 P CA 0.989 63.680 63.100 -0.681 0.000 0.763 152 P CB 0.183 30.976 31.700 -1.510 0.000 0.835 153 V N 0.644 120.457 119.914 -0.170 0.000 2.341 153 V HA -0.127 3.993 4.120 0.000 0.000 0.240 153 V C 2.774 178.789 176.094 -0.132 0.000 1.035 153 V CA 1.438 63.664 62.300 -0.124 0.000 1.033 153 V CB -0.933 30.836 31.823 -0.091 0.000 0.678 153 V HN 0.071 nan 8.190 nan 0.000 0.464 154 K N 0.465 120.773 120.400 -0.152 0.000 1.981 154 K HA -0.209 4.111 4.320 0.000 0.000 0.228 154 K C 0.351 176.675 176.600 -0.461 0.000 1.050 154 K CA 2.095 58.162 56.287 -0.367 0.000 1.001 154 K CB -0.344 31.885 32.500 -0.451 0.000 0.738 154 K HN 0.366 nan 8.250 nan 0.000 0.447 155 F N 2.176 122.106 119.950 -0.033 0.000 2.384 155 F HA 0.313 4.840 4.527 0.000 0.000 0.359 155 F C -2.012 173.659 175.800 -0.216 0.000 1.143 155 F CA -2.772 55.157 58.000 -0.119 0.000 1.216 155 F CB 0.660 39.656 39.000 -0.007 0.000 1.512 155 F HN 0.166 nan 8.300 nan 0.000 0.573 156 P HA 0.007 nan 4.420 nan 0.000 0.335 156 P C 0.513 177.559 177.300 -0.424 0.000 1.379 156 P CA 0.547 63.569 63.100 -0.129 0.000 0.794 156 P CB 0.115 31.777 31.700 -0.065 0.000 1.849 157 H N -3.378 115.799 119.070 0.179 0.000 5.142 157 H HA -0.243 4.313 4.556 0.000 0.000 0.119 157 H C 1.012 176.401 175.328 0.102 0.000 0.647 157 H CA 1.834 57.956 56.048 0.124 0.000 1.173 157 H CB -2.645 27.174 29.762 0.095 0.000 0.799 157 H HN 0.104 nan 8.280 nan 0.000 0.495 158 L N -0.752 120.520 121.223 0.081 0.000 2.465 158 L HA 0.185 4.525 4.340 0.000 0.000 0.224 158 L C 0.517 177.190 176.870 -0.329 0.000 1.145 158 L CA 1.168 55.986 54.840 -0.037 0.000 0.834 158 L CB -0.048 41.989 42.059 -0.036 0.000 0.944 158 L HN 0.376 nan 8.230 nan 0.000 0.451 159 F N -0.973 118.980 119.950 0.006 0.000 2.627 159 F HA 0.310 4.837 4.527 0.000 0.000 0.329 159 F C 0.975 176.788 175.800 0.022 0.000 1.378 159 F CA -0.786 57.222 58.000 0.012 0.000 1.134 159 F CB -0.159 38.843 39.000 0.003 0.000 1.229 159 F HN -0.202 nan 8.300 nan 0.000 0.537 160 K N -0.158 120.302 120.400 0.099 0.000 2.829 160 K HA 0.343 4.663 4.320 0.000 0.000 0.302 160 K C 1.760 178.398 176.600 0.063 0.000 1.028 160 K CA 0.211 56.548 56.287 0.083 0.000 1.054 160 K CB -0.142 32.395 32.500 0.062 0.000 1.279 160 K HN 0.364 nan 8.250 nan 0.000 0.485 161 G N 0.842 109.669 108.800 0.045 0.000 2.624 161 G HA2 -0.353 3.607 3.960 0.000 0.000 0.221 161 G HA3 -0.353 3.607 3.960 0.000 0.000 0.221 161 G C 1.346 176.266 174.900 0.033 0.000 1.169 161 G CA 1.893 47.015 45.100 0.037 0.000 0.771 161 G HN 0.538 nan 8.290 nan 0.000 0.598 162 N N -0.514 118.198 118.700 0.020 0.000 2.409 162 N HA 0.030 4.770 4.740 0.000 0.000 0.174 162 N C 1.568 177.087 175.510 0.015 0.000 1.037 162 N CA 0.138 53.196 53.050 0.013 0.000 0.898 162 N CB -0.013 38.474 38.487 -0.000 0.000 1.010 162 N HN 0.179 nan 8.380 nan 0.000 0.445 163 R N 1.233 121.733 120.500 0.000 0.000 3.534 163 R HA 0.103 4.443 4.340 0.000 0.000 0.312 163 R C -0.447 175.939 176.300 0.144 0.000 1.419 163 R CA -0.460 55.636 56.100 -0.007 0.000 1.262 163 R CB -0.070 30.118 30.300 -0.188 0.000 1.437 163 R HN -0.010 nan 8.270 nan 0.000 0.627 164 K N 1.426 121.916 120.400 0.152 0.000 2.606 164 K HA -0.061 4.260 4.320 0.000 0.000 0.279 164 K C -2.230 174.548 176.600 0.297 0.000 0.961 164 K CA -0.633 55.771 56.287 0.195 0.000 1.002 164 K CB -0.134 32.430 32.500 0.106 0.000 0.871 164 K HN 0.208 nan 8.250 nan 0.000 0.508 165 P HA 0.137 nan 4.420 nan 0.000 0.278 165 P C -0.402 176.920 177.300 0.037 0.000 1.266 165 P CA -0.453 62.672 63.100 0.041 0.000 0.807 165 P CB 0.402 31.955 31.700 -0.246 0.000 1.094 166 T N 0.400 114.966 114.554 0.020 0.000 2.855 166 T HA 0.208 4.558 4.350 0.000 0.000 0.322 166 T C 0.887 175.581 174.700 -0.010 0.000 1.088 166 T CA 0.685 62.800 62.100 0.024 0.000 1.104 166 T CB -0.172 68.720 68.868 0.039 0.000 0.996 166 T HN 0.581 nan 8.240 nan 0.000 0.549 167 S N -1.323 114.365 115.700 -0.021 0.000 2.760 167 S HA 0.279 4.749 4.470 0.000 0.000 0.263 167 S C 0.609 175.126 174.600 -0.138 0.000 1.007 167 S CA -0.341 57.826 58.200 -0.056 0.000 1.358 167 S CB 0.252 63.426 63.200 -0.044 0.000 1.228 167 S HN 0.896 nan 8.310 nan 0.000 0.684 168 G N 1.844 110.554 108.800 -0.151 0.000 2.468 168 G HA2 0.698 4.658 3.960 0.000 0.000 0.320 168 G HA3 0.698 4.658 3.960 0.000 0.000 0.320 168 G C -0.836 174.082 174.900 0.030 0.000 1.137 168 G CA -0.534 44.360 45.100 -0.343 0.000 0.984 168 G HN 0.394 nan 8.290 nan 0.000 0.462 169 I N 2.689 123.384 120.570 0.209 0.000 2.439 169 I HA 0.314 4.484 4.170 0.000 0.000 0.285 169 I C -0.888 175.615 176.117 0.643 0.000 1.021 169 I CA -0.778 60.768 61.300 0.410 0.000 1.091 169 I CB 2.226 40.375 38.000 0.248 0.000 1.242 169 I HN 0.267 nan 8.210 nan 0.000 0.439 170 L N 7.659 129.183 121.223 0.501 0.000 2.313 170 L HA 0.576 4.916 4.340 0.000 0.000 0.283 170 L C -1.381 175.641 176.870 0.253 0.000 1.013 170 L CA -0.388 54.576 54.840 0.207 0.000 0.816 170 L CB 1.359 43.354 42.059 -0.106 0.000 1.236 170 L HN 0.415 nan 8.230 nan 0.000 0.419 171 L N 6.742 128.069 121.223 0.173 0.000 2.295 171 L HA 0.460 4.800 4.340 0.000 0.000 0.281 171 L C -0.866 176.056 176.870 0.087 0.000 1.018 171 L CA -0.187 54.727 54.840 0.122 0.000 0.841 171 L CB 0.781 42.902 42.059 0.103 0.000 1.218 171 L HN 0.552 nan 8.230 nan 0.000 0.424 172 Y N 1.243 121.575 120.300 0.053 0.000 2.549 172 Y HA 1.022 5.572 4.550 0.000 0.000 0.339 172 Y C 0.335 176.311 175.900 0.127 0.000 1.053 172 Y CA -1.388 56.706 58.100 -0.008 0.000 1.105 172 Y CB 1.908 40.297 38.460 -0.117 0.000 1.258 172 Y HN 0.632 nan 8.280 nan 0.000 0.478 173 G N 0.792 109.674 108.800 0.136 0.000 2.336 173 G HA2 0.350 4.310 3.960 0.000 0.000 0.300 173 G HA3 0.350 4.310 3.960 0.000 0.000 0.300 173 G C -3.565 171.384 174.900 0.083 0.000 1.375 173 G CA -1.403 43.770 45.100 0.122 0.000 0.885 173 G HN 0.491 nan 8.290 nan 0.000 0.599 174 P HA 0.271 nan 4.420 nan 0.000 0.267 174 P C -2.266 175.044 177.300 0.015 0.000 1.200 174 P CA -0.621 62.524 63.100 0.076 0.000 0.772 174 P CB 0.118 31.865 31.700 0.080 0.000 0.855 175 P HA 0.065 nan 4.420 nan 0.000 0.271 175 P C 0.778 178.081 177.300 0.004 0.000 1.233 175 P CA 0.679 63.783 63.100 0.006 0.000 0.789 175 P CB 0.125 31.834 31.700 0.015 0.000 0.951 176 G N 0.224 109.029 108.800 0.008 0.000 2.168 176 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 176 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 176 G C 0.550 175.443 174.900 -0.012 0.000 0.997 176 G CA 0.668 45.778 45.100 0.016 0.000 0.708 176 G HN 0.711 nan 8.290 nan 0.000 0.520 177 T N -2.090 112.432 114.554 -0.053 0.000 3.434 177 T HA 0.443 4.793 4.350 0.000 0.000 0.249 177 T C 2.069 176.657 174.700 -0.187 0.000 1.050 177 T CA 0.967 63.008 62.100 -0.099 0.000 0.952 177 T CB 0.151 68.944 68.868 -0.124 0.000 1.046 177 T HN 2.068 nan 8.240 nan 0.000 0.590 178 G N 1.887 110.541 108.800 -0.244 0.000 2.166 178 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 178 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 178 G C 0.815 175.340 174.900 -0.624 0.000 0.986 178 G CA 0.597 45.270 45.100 -0.713 0.000 0.683 178 G HN 0.570 nan 8.290 nan 0.000 0.527 179 K N 0.188 120.430 120.400 -0.264 0.000 2.211 179 K HA -0.068 4.252 4.320 0.000 0.000 0.204 179 K C 2.622 179.209 176.600 -0.022 0.000 1.047 179 K CA 1.580 57.798 56.287 -0.115 0.000 0.935 179 K CB -0.194 32.290 32.500 -0.028 0.000 0.728 179 K HN 0.477 nan 8.250 nan 0.000 0.452 180 S N -0.002 115.693 115.700 -0.008 0.000 2.368 180 S HA -0.164 4.306 4.470 0.000 0.000 0.224 180 S C 1.579 176.097 174.600 -0.137 0.000 1.029 180 S CA 1.480 59.757 58.200 0.128 0.000 0.988 180 S CB -0.218 63.115 63.200 0.222 0.000 0.838 180 S HN 0.575 nan 8.310 nan 0.000 0.462 181 Y N -0.604 119.580 120.300 -0.193 0.000 2.445 181 Y HA 0.564 5.114 4.550 0.000 0.000 0.247 181 Y C 1.507 177.232 175.900 -0.291 0.000 1.129 181 Y CA -0.610 57.310 58.100 -0.300 0.000 1.251 181 Y CB -0.382 37.946 38.460 -0.220 0.000 1.176 181 Y HN 0.093 nan 8.280 nan 0.000 0.522 182 L N 1.361 122.329 121.223 -0.426 0.000 2.291 182 L HA 0.163 4.503 4.340 0.000 0.000 0.214 182 L C 2.290 179.034 176.870 -0.211 0.000 1.120 182 L CA 1.694 56.378 54.840 -0.259 0.000 0.799 182 L CB -0.404 41.540 42.059 -0.191 0.000 0.925 182 L HN 0.315 nan 8.230 nan 0.000 0.446 183 A N -0.811 121.835 122.820 -0.290 0.000 2.014 183 A HA -0.126 4.195 4.320 0.000 0.000 0.218 183 A C 2.300 179.615 177.584 -0.448 0.000 1.163 183 A CA 1.335 53.190 52.037 -0.304 0.000 0.652 183 A CB -0.310 18.380 19.000 -0.516 0.000 0.808 183 A HN 0.461 nan 8.150 nan 0.000 0.449 184 K N -0.332 119.684 120.400 -0.640 0.000 2.137 184 K HA 0.122 4.442 4.320 0.000 0.000 0.202 184 K C 1.659 177.972 176.600 -0.478 0.000 1.052 184 K CA 0.721 56.555 56.287 -0.756 0.000 0.961 184 K CB -0.171 31.825 32.500 -0.840 0.000 0.741 184 K HN 0.358 nan 8.250 nan 0.000 0.452 185 A N 1.225 123.792 122.820 -0.422 0.000 2.207 185 A HA 0.000 4.320 4.320 0.000 0.000 0.205 185 A C 1.322 178.438 177.584 -0.780 0.000 1.310 185 A CA 0.734 52.434 52.037 -0.562 0.000 0.926 185 A CB -0.498 18.198 19.000 -0.507 0.000 0.778 185 A HN 0.067 nan 8.150 nan 0.000 0.497 186 V N -2.421 117.231 119.914 -0.438 0.000 3.442 186 V HA 0.123 4.243 4.120 0.000 0.000 0.205 186 V C 2.520 178.525 176.094 -0.148 0.000 1.320 186 V CA 0.569 62.734 62.300 -0.226 0.000 1.306 186 V CB -1.011 30.813 31.823 0.002 0.000 1.267 186 V HN 0.356 nan 8.190 nan 0.000 0.538 187 A N 1.579 124.323 122.820 -0.126 0.000 2.084 187 A HA -0.226 4.094 4.320 0.000 0.000 0.221 187 A C 2.282 179.796 177.584 -0.117 0.000 1.161 187 A CA 2.849 54.843 52.037 -0.073 0.000 0.653 187 A CB -0.909 18.111 19.000 0.033 0.000 0.802 187 A HN 0.753 nan 8.150 nan 0.000 0.457 188 T N -1.686 112.751 114.554 -0.195 0.000 2.612 188 T HA -0.126 4.224 4.350 0.000 0.000 0.259 188 T C 1.441 176.043 174.700 -0.165 0.000 1.065 188 T CA 1.126 63.111 62.100 -0.193 0.000 1.167 188 T CB -0.575 68.134 68.868 -0.265 0.000 0.863 188 T HN 0.478 nan 8.240 nan 0.000 0.407 189 E N 2.090 122.159 120.200 -0.218 0.000 2.492 189 E HA 0.009 4.359 4.350 0.000 0.000 0.204 189 E C 1.396 177.979 176.600 -0.029 0.000 1.073 189 E CA 0.857 57.182 56.400 -0.126 0.000 0.887 189 E CB -0.315 29.305 29.700 -0.133 0.000 0.813 189 E HN 0.752 nan 8.360 nan 0.000 0.562 190 A N 1.257 124.046 122.820 -0.052 0.000 2.610 190 A HA 0.123 4.443 4.320 0.000 0.000 0.291 190 A C 0.458 178.009 177.584 -0.055 0.000 1.116 190 A CA -0.368 51.646 52.037 -0.038 0.000 0.963 190 A CB -0.092 18.892 19.000 -0.027 0.000 1.220 190 A HN 0.115 nan 8.150 nan 0.000 0.530 191 N N 0.368 119.030 118.700 -0.062 0.000 2.702 191 N HA -0.171 4.569 4.740 0.000 0.000 0.261 191 N C -0.597 174.876 175.510 -0.061 0.000 0.965 191 N CA 1.195 54.209 53.050 -0.061 0.000 0.795 191 N CB -1.131 37.325 38.487 -0.052 0.000 0.909 191 N HN 0.385 nan 8.380 nan 0.000 0.546 192 S N -0.441 115.219 115.700 -0.066 0.000 2.566 192 S HA 0.498 4.968 4.470 0.000 0.000 0.298 192 S C -0.228 174.328 174.600 -0.073 0.000 1.083 192 S CA -0.653 57.502 58.200 -0.076 0.000 0.978 192 S CB 1.411 64.564 63.200 -0.079 0.000 1.073 192 S HN 0.303 nan 8.310 nan 0.000 0.491 193 T N 2.426 116.904 114.554 -0.126 0.000 2.946 193 T HA 0.166 4.517 4.350 0.000 0.000 0.311 193 T C -0.602 173.999 174.700 -0.166 0.000 1.063 193 T CA 0.334 62.330 62.100 -0.175 0.000 1.139 193 T CB -0.223 68.427 68.868 -0.363 0.000 0.994 193 T HN 0.436 nan 8.240 nan 0.000 0.547 194 F N 4.439 124.266 119.950 -0.204 0.000 2.430 194 F HA 0.501 5.028 4.527 0.000 0.000 0.362 194 F C -1.422 174.416 175.800 0.064 0.000 1.103 194 F CA -1.876 56.049 58.000 -0.124 0.000 1.045 194 F CB 0.246 39.196 39.000 -0.083 0.000 1.276 194 F HN 0.339 nan 8.300 nan 0.000 0.444 195 F N 3.526 123.142 119.950 -0.557 0.000 2.427 195 F HA 0.428 4.955 4.527 0.000 0.000 0.352 195 F C 0.783 176.070 175.800 -0.856 0.000 1.100 195 F CA -0.544 57.139 58.000 -0.527 0.000 1.191 195 F CB 1.065 39.864 39.000 -0.334 0.000 1.128 195 F HN 0.414 nan 8.300 nan 0.000 0.533 196 S N 1.370 116.866 115.700 -0.340 0.000 2.798 196 S HA 0.966 5.436 4.470 0.000 0.000 0.312 196 S C -0.574 173.995 174.600 -0.053 0.000 1.122 196 S CA -0.341 57.761 58.200 -0.164 0.000 0.949 196 S CB 1.451 64.733 63.200 0.137 0.000 1.235 196 S HN 0.442 nan 8.310 nan 0.000 0.552 197 V N -0.110 119.822 119.914 0.031 0.000 3.314 197 V HA 0.552 4.672 4.120 0.000 0.000 0.294 197 V C -1.493 174.599 176.094 -0.004 0.000 1.864 197 V CA -0.326 61.946 62.300 -0.046 0.000 0.968 197 V CB 1.295 33.046 31.823 -0.120 0.000 1.101 197 V HN 0.916 nan 8.190 nan 0.000 0.484 198 S N -0.482 115.186 115.700 -0.053 0.000 2.769 198 S HA 0.177 4.648 4.470 0.000 0.000 0.150 198 S C 0.655 175.221 174.600 -0.056 0.000 1.034 198 S CA 0.501 58.679 58.200 -0.036 0.000 1.096 198 S CB 0.776 63.991 63.200 0.025 0.000 1.567 198 S HN 1.272 nan 8.310 nan 0.000 0.435 199 S N 2.123 117.767 115.700 -0.094 0.000 2.441 199 S HA -0.131 4.339 4.470 0.000 0.000 0.242 199 S C 1.887 176.461 174.600 -0.044 0.000 1.018 199 S CA 2.101 60.251 58.200 -0.084 0.000 0.988 199 S CB -0.490 62.653 63.200 -0.094 0.000 0.778 199 S HN 1.240 nan 8.310 nan 0.000 0.498 200 S N 0.252 115.935 115.700 -0.030 0.000 2.711 200 S HA 0.030 4.500 4.470 0.000 0.000 0.237 200 S C -0.206 174.424 174.600 0.050 0.000 0.971 200 S CA 0.155 58.356 58.200 0.002 0.000 0.964 200 S CB -0.298 62.901 63.200 -0.003 0.000 0.775 200 S HN 0.431 nan 8.310 nan 0.000 0.540 201 D N 0.999 121.435 120.400 0.059 0.000 2.456 201 D HA 0.441 5.081 4.640 0.000 0.000 0.287 201 D C 0.384 176.773 176.300 0.148 0.000 1.186 201 D CA -0.166 53.936 54.000 0.170 0.000 0.916 201 D CB 1.073 41.986 40.800 0.189 0.000 1.029 201 D HN 0.314 nan 8.370 nan 0.000 0.498 202 L N -0.564 120.770 121.223 0.184 0.000 2.658 202 L HA 0.158 4.498 4.340 0.000 0.000 0.201 202 L C 0.716 177.757 176.870 0.285 0.000 1.050 202 L CA 0.111 55.067 54.840 0.194 0.000 0.893 202 L CB 0.505 42.594 42.059 0.051 0.000 1.503 202 L HN -0.060 nan 8.230 nan 0.000 0.485 203 V N 2.201 122.212 119.914 0.160 0.000 2.382 203 V HA 0.049 4.169 4.120 0.000 0.000 0.250 203 V C 0.813 176.963 176.094 0.094 0.000 1.069 203 V CA 1.065 63.430 62.300 0.109 0.000 1.130 203 V CB -0.511 31.347 31.823 0.059 0.000 1.165 203 V HN 0.624 nan 8.190 nan 0.000 0.483 204 S N 3.183 118.920 115.700 0.061 0.000 5.436 204 S HA 0.298 4.768 4.470 0.000 0.000 0.141 204 S C 0.567 175.072 174.600 -0.158 0.000 1.082 204 S CA -0.566 57.584 58.200 -0.083 0.000 1.393 204 S CB 0.780 63.872 63.200 -0.179 0.000 2.010 204 S HN 0.462 nan 8.310 nan 0.000 0.610 205 K N 0.281 120.510 120.400 -0.284 0.000 2.850 205 K HA 0.225 4.545 4.320 0.000 0.000 0.175 205 K C -1.443 175.128 176.600 -0.047 0.000 1.137 205 K CA 0.120 56.299 56.287 -0.179 0.000 1.125 205 K CB 1.109 33.479 32.500 -0.216 0.000 0.766 205 K HN 0.610 nan 8.250 nan 0.000 0.438 206 W N -0.602 120.694 121.300 -0.007 0.000 1.169 206 W HA 0.394 5.054 4.660 0.000 0.000 0.249 206 W C 0.012 176.526 176.519 -0.008 0.000 0.845 206 W CA -0.858 56.482 57.345 -0.008 0.000 1.812 206 W CB -1.173 28.282 29.460 -0.009 0.000 0.997 206 W HN -0.064 nan 8.180 nan 0.000 0.436 207 M N 0.868 120.634 119.600 0.276 0.000 2.428 207 M HA 0.294 4.774 4.480 0.000 0.000 0.239 207 M C 1.744 178.098 176.300 0.090 0.000 1.121 207 M CA 1.121 56.505 55.300 0.140 0.000 1.019 207 M CB 0.249 32.915 32.600 0.110 0.000 1.485 207 M HN 0.263 nan 8.290 nan 0.000 0.484 208 G N 0.908 109.769 108.800 0.102 0.000 2.422 208 G HA2 -0.158 3.803 3.960 0.000 0.000 0.218 208 G HA3 -0.158 3.803 3.960 0.000 0.000 0.218 208 G C 0.770 175.702 174.900 0.053 0.000 1.140 208 G CA 0.595 45.734 45.100 0.066 0.000 0.775 208 G HN 0.597 nan 8.290 nan 0.000 0.545 209 E N 0.621 120.860 120.200 0.065 0.000 3.388 209 E HA 0.265 4.616 4.350 0.000 0.000 0.214 209 E C -0.435 176.176 176.600 0.018 0.000 1.040 209 E CA -0.343 56.079 56.400 0.038 0.000 1.327 209 E CB 0.234 29.956 29.700 0.037 0.000 1.243 209 E HN 0.003 nan 8.360 nan 0.000 0.444 210 S N 1.128 116.838 115.700 0.016 0.000 2.945 210 S HA 0.198 4.668 4.470 0.000 0.000 0.227 210 S C 0.461 175.054 174.600 -0.011 0.000 1.353 210 S CA -0.266 57.927 58.200 -0.012 0.000 1.236 210 S CB 0.092 63.287 63.200 -0.008 0.000 1.069 210 S HN 0.382 nan 8.310 nan 0.000 0.509 211 E N -0.235 119.958 120.200 -0.011 0.000 2.661 211 E HA 0.101 4.451 4.350 0.000 0.000 0.202 211 E C 1.348 177.939 176.600 -0.015 0.000 0.911 211 E CA -0.185 56.206 56.400 -0.015 0.000 1.581 211 E CB 0.173 29.866 29.700 -0.013 0.000 1.667 211 E HN 0.057 nan 8.360 nan 0.000 0.911 212 K N 1.329 121.722 120.400 -0.012 0.000 2.025 212 K HA -0.004 4.316 4.320 0.000 0.000 0.207 212 K C 2.212 178.800 176.600 -0.020 0.000 1.049 212 K CA 0.810 57.090 56.287 -0.012 0.000 0.933 212 K CB -0.313 32.183 32.500 -0.007 0.000 0.714 212 K HN 0.115 nan 8.250 nan 0.000 0.438 213 L N 1.095 122.296 121.223 -0.036 0.000 2.043 213 L HA -0.222 4.118 4.340 0.000 0.000 0.212 213 L C 2.433 179.279 176.870 -0.039 0.000 1.075 213 L CA 1.045 55.844 54.840 -0.069 0.000 0.752 213 L CB -0.690 41.296 42.059 -0.122 0.000 0.891 213 L HN -0.097 nan 8.230 nan 0.000 0.432 214 V N -0.413 119.499 119.914 -0.004 0.000 2.287 214 V HA -0.334 3.786 4.120 0.000 0.000 0.248 214 V C 2.427 178.606 176.094 0.141 0.000 1.053 214 V CA 1.966 64.311 62.300 0.074 0.000 1.027 214 V CB -0.715 31.132 31.823 0.040 0.000 0.646 214 V HN 0.424 nan 8.190 nan 0.000 0.447 215 K N -0.373 120.061 120.400 0.057 0.000 2.026 215 K HA -0.181 4.139 4.320 0.000 0.000 0.208 215 K C 2.279 178.926 176.600 0.078 0.000 1.048 215 K CA 1.347 57.669 56.287 0.058 0.000 0.929 215 K CB -0.267 32.238 32.500 0.008 0.000 0.713 215 K HN 0.343 nan 8.250 nan 0.000 0.439 216 Q N 0.508 120.320 119.800 0.020 0.000 2.500 216 Q HA -0.091 4.249 4.340 0.000 0.000 0.213 216 Q C 1.881 177.842 176.000 -0.064 0.000 0.974 216 Q CA 0.715 56.502 55.803 -0.026 0.000 0.918 216 Q CB 0.047 28.746 28.738 -0.065 0.000 0.980 216 Q HN 0.210 nan 8.270 nan 0.000 0.505 217 L N -1.282 119.936 121.223 -0.009 0.000 2.202 217 L HA 0.040 4.381 4.340 0.000 0.000 0.205 217 L C 1.486 178.331 176.870 -0.042 0.000 1.083 217 L CA 1.382 56.169 54.840 -0.089 0.000 0.790 217 L CB -0.263 41.749 42.059 -0.078 0.000 0.942 217 L HN -0.017 nan 8.230 nan 0.000 0.452 218 F N -0.675 119.281 119.950 0.010 0.000 2.569 218 F HA 0.198 4.725 4.527 0.000 0.000 0.295 218 F C 2.369 178.195 175.800 0.043 0.000 1.115 218 F CA 0.651 58.675 58.000 0.040 0.000 1.450 218 F CB -0.983 38.023 39.000 0.010 0.000 1.107 218 F HN 0.119 nan 8.300 nan 0.000 0.563 219 A N 0.408 123.338 122.820 0.184 0.000 1.851 219 A HA -0.242 4.078 4.320 0.000 0.000 0.216 219 A C 2.268 179.912 177.584 0.099 0.000 1.195 219 A CA 1.754 53.852 52.037 0.102 0.000 0.622 219 A CB -0.854 18.176 19.000 0.050 0.000 0.831 219 A HN 0.289 nan 8.150 nan 0.000 0.444 220 M N -0.567 119.072 119.600 0.065 0.000 2.337 220 M HA -0.234 4.246 4.480 0.000 0.000 0.261 220 M C 2.316 178.900 176.300 0.473 0.000 1.067 220 M CA 1.291 56.669 55.300 0.131 0.000 1.074 220 M CB -0.483 31.907 32.600 -0.350 0.000 1.395 220 M HN 0.562 nan 8.290 nan 0.000 0.431 221 A N -0.010 123.006 122.820 0.327 0.000 2.014 221 A HA -0.121 4.199 4.320 0.000 0.000 0.218 221 A C 2.043 179.667 177.584 0.067 0.000 1.163 221 A CA 1.310 53.439 52.037 0.154 0.000 0.652 221 A CB -0.284 18.742 19.000 0.043 0.000 0.808 221 A HN 0.358 nan 8.150 nan 0.000 0.449 222 R N -0.084 120.472 120.500 0.092 0.000 2.140 222 R HA 0.095 4.435 4.340 0.000 0.000 0.213 222 R C 1.763 178.093 176.300 0.051 0.000 1.059 222 R CA 1.169 57.303 56.100 0.056 0.000 1.000 222 R CB -0.288 30.046 30.300 0.057 0.000 0.910 222 R HN 0.640 nan 8.270 nan 0.000 0.455 223 E N 0.311 120.558 120.200 0.079 0.000 2.338 223 E HA -0.037 4.313 4.350 0.000 0.000 0.197 223 E C 0.330 176.971 176.600 0.068 0.000 1.007 223 E CA 0.708 57.151 56.400 0.072 0.000 0.849 223 E CB 0.114 29.864 29.700 0.083 0.000 0.774 223 E HN 0.326 nan 8.360 nan 0.000 0.506 224 N N 0.925 119.662 118.700 0.062 0.000 2.184 224 N HA 0.014 4.754 4.740 0.000 0.000 0.234 224 N C -0.791 174.652 175.510 -0.112 0.000 1.282 224 N CA -0.003 53.044 53.050 -0.006 0.000 0.877 224 N CB 0.749 39.270 38.487 0.056 0.000 1.184 224 N HN 0.123 nan 8.380 nan 0.000 0.510 225 K N 2.321 122.675 120.400 -0.078 0.000 2.447 225 K HA 0.185 4.505 4.320 0.000 0.000 0.281 225 K C -2.316 174.241 176.600 -0.071 0.000 1.031 225 K CA -0.830 55.404 56.287 -0.090 0.000 1.019 225 K CB -0.058 32.411 32.500 -0.053 0.000 0.918 225 K HN -0.130 nan 8.250 nan 0.000 0.476 226 P HA 0.021 nan 4.420 nan 0.000 0.275 226 P C -1.164 176.038 177.300 -0.164 0.000 1.276 226 P CA -0.294 62.743 63.100 -0.104 0.000 0.782 226 P CB 0.929 32.580 31.700 -0.081 0.000 0.851 227 S N 2.700 118.274 115.700 -0.210 0.000 2.542 227 S HA 0.703 5.173 4.470 0.000 0.000 0.293 227 S C -0.403 174.038 174.600 -0.265 0.000 1.089 227 S CA -0.821 57.164 58.200 -0.358 0.000 0.961 227 S CB 1.466 64.303 63.200 -0.606 0.000 1.062 227 S HN 0.198 nan 8.310 nan 0.000 0.483 228 I N 2.056 122.463 120.570 -0.272 0.000 2.698 228 I HA 0.357 4.527 4.170 0.000 0.000 0.276 228 I C -0.362 175.661 176.117 -0.156 0.000 1.166 228 I CA -0.399 60.834 61.300 -0.111 0.000 1.101 228 I CB 0.626 38.655 38.000 0.047 0.000 1.305 228 I HN 0.720 nan 8.210 nan 0.000 0.526 229 I N 4.328 124.782 120.570 -0.194 0.000 2.932 229 I HA -0.114 4.056 4.170 0.000 0.000 0.295 229 I C -0.434 175.683 176.117 -0.001 0.000 1.227 229 I CA 0.893 62.092 61.300 -0.169 0.000 1.429 229 I CB 0.315 38.144 38.000 -0.286 0.000 1.339 229 I HN 0.414 nan 8.210 nan 0.000 0.589 230 F N 7.632 127.455 119.950 -0.212 0.000 2.941 230 F HA 0.467 4.994 4.527 0.000 0.000 0.359 230 F C -0.759 175.034 175.800 -0.013 0.000 1.231 230 F CA -0.595 57.380 58.000 -0.042 0.000 1.089 230 F CB 0.557 39.604 39.000 0.078 0.000 1.407 230 F HN 0.124 nan 8.300 nan 0.000 0.538 231 I N 5.152 125.476 120.570 -0.411 0.000 2.294 231 I HA 0.150 4.320 4.170 0.000 0.000 0.295 231 I C -0.016 175.733 176.117 -0.614 0.000 1.098 231 I CA -0.174 60.898 61.300 -0.381 0.000 1.277 231 I CB 0.203 38.134 38.000 -0.116 0.000 1.434 231 I HN 0.432 nan 8.210 nan 0.000 0.498 232 D N 5.755 125.780 120.400 -0.624 0.000 2.304 232 D HA 0.106 4.746 4.640 0.000 0.000 0.250 232 D C -0.057 176.100 176.300 -0.239 0.000 1.107 232 D CA 0.100 53.817 54.000 -0.472 0.000 0.885 232 D CB 0.875 41.535 40.800 -0.234 0.000 1.192 232 D HN 0.328 nan 8.370 nan 0.000 0.436 233 Q N 1.010 120.695 119.800 -0.193 0.000 2.430 233 Q HA -0.150 4.190 4.340 0.000 0.000 0.365 233 Q C 0.903 176.802 176.000 -0.169 0.000 1.399 233 Q CA 0.203 55.909 55.803 -0.161 0.000 1.050 233 Q CB -1.351 27.321 28.738 -0.110 0.000 1.201 233 Q HN 0.304 nan 8.270 nan 0.000 0.320 234 V N -0.196 119.596 119.914 -0.203 0.000 2.871 234 V HA -0.230 3.890 4.120 0.000 0.000 0.256 234 V C 1.766 177.753 176.094 -0.179 0.000 1.082 234 V CA 1.707 63.898 62.300 -0.182 0.000 1.105 234 V CB -0.623 31.064 31.823 -0.227 0.000 0.713 234 V HN 0.817 nan 8.190 nan 0.000 0.473 235 D N 3.213 123.481 120.400 -0.219 0.000 2.127 235 D HA -0.187 4.453 4.640 0.000 0.000 0.190 235 D C 1.356 177.568 176.300 -0.148 0.000 1.000 235 D CA 1.471 55.338 54.000 -0.223 0.000 0.839 235 D CB -0.521 40.105 40.800 -0.289 0.000 0.955 235 D HN 0.485 nan 8.370 nan 0.000 0.446 236 A N -0.260 122.489 122.820 -0.120 0.000 2.785 236 A HA 0.413 4.733 4.320 0.000 0.000 0.294 236 A C 0.541 178.087 177.584 -0.064 0.000 1.597 236 A CA 0.079 52.071 52.037 -0.075 0.000 1.283 236 A CB -0.858 18.108 19.000 -0.056 0.000 1.088 236 A HN 0.503 nan 8.150 nan 0.000 0.568 237 L N 0.950 122.139 121.223 -0.058 0.000 4.478 237 L HA 0.042 4.382 4.340 0.000 0.000 0.444 237 L C 1.208 178.059 176.870 -0.033 0.000 1.013 237 L CA 0.977 55.792 54.840 -0.041 0.000 1.688 237 L CB 0.582 42.613 42.059 -0.046 0.000 1.834 237 L HN 0.740 nan 8.230 nan 0.000 0.629 238 T N -4.161 110.369 114.554 -0.040 0.000 3.177 238 T HA 0.388 4.739 4.350 0.000 0.000 0.267 238 T C 0.439 175.124 174.700 -0.026 0.000 0.858 238 T CA 0.416 62.498 62.100 -0.029 0.000 0.846 238 T CB 1.388 70.237 68.868 -0.030 0.000 1.256 238 T HN 0.146 nan 8.240 nan 0.000 0.601 246 S N 1.692 117.395 115.700 0.004 0.000 3.678 246 S HA -0.266 4.204 4.470 0.000 0.000 0.657 246 S C 0.583 175.185 174.600 0.003 0.000 2.117 246 S CA 1.463 59.664 58.200 0.002 0.000 2.262 246 S CB -0.143 63.056 63.200 -0.001 0.000 0.326 246 S HN 0.961 nan 8.310 nan 0.000 1.652 247 E N -2.044 118.158 120.200 0.003 0.000 1.739 247 E HA -0.101 4.249 4.350 0.000 0.000 0.197 247 E C 1.432 178.034 176.600 0.004 0.000 0.719 247 E CA 1.220 57.622 56.400 0.003 0.000 1.551 247 E CB -1.851 27.852 29.700 0.004 0.000 4.431 247 E HN 1.260 nan 8.360 nan 0.000 0.638 248 A N 1.326 124.150 122.820 0.006 0.000 1.873 248 A HA -0.053 4.267 4.320 0.000 0.000 0.215 248 A C 1.883 179.471 177.584 0.008 0.000 1.186 248 A CA 2.386 54.428 52.037 0.009 0.000 0.616 248 A CB -0.372 18.636 19.000 0.012 0.000 0.823 248 A HN 0.327 nan 8.150 nan 0.000 0.442 249 S N -1.439 114.264 115.700 0.005 0.000 2.614 249 S HA 0.206 4.677 4.470 0.000 0.000 0.230 249 S C 1.347 175.945 174.600 -0.003 0.000 0.952 249 S CA 0.206 58.407 58.200 0.002 0.000 0.949 249 S CB 0.029 63.230 63.200 0.001 0.000 0.786 249 S HN 0.578 nan 8.310 nan 0.000 0.478 250 R N 1.566 122.065 120.500 -0.002 0.000 2.127 250 R HA 0.158 4.498 4.340 0.000 0.000 0.217 250 R C 2.205 178.502 176.300 -0.006 0.000 1.074 250 R CA 0.451 56.549 56.100 -0.004 0.000 0.991 250 R CB -0.011 30.288 30.300 -0.002 0.000 0.895 250 R HN 0.388 nan 8.270 nan 0.000 0.450 251 R N 0.228 120.725 120.500 -0.004 0.000 2.070 251 R HA -0.125 4.215 4.340 0.000 0.000 0.232 251 R C 2.244 178.537 176.300 -0.011 0.000 1.138 251 R CA 1.684 57.780 56.100 -0.007 0.000 0.936 251 R CB -0.651 29.647 30.300 -0.003 0.000 0.839 251 R HN 0.122 nan 8.270 nan 0.000 0.429 252 I N 1.746 122.312 120.570 -0.007 0.000 2.151 252 I HA -0.358 3.812 4.170 0.000 0.000 0.243 252 I C 2.627 178.736 176.117 -0.013 0.000 1.080 252 I CA 1.637 62.931 61.300 -0.009 0.000 1.339 252 I CB -0.509 37.489 38.000 -0.005 0.000 1.039 252 I HN 0.200 nan 8.210 nan 0.000 0.409 253 K N 0.549 120.943 120.400 -0.010 0.000 2.009 253 K HA -0.225 4.095 4.320 0.000 0.000 0.210 253 K C 1.997 178.587 176.600 -0.017 0.000 1.049 253 K CA 2.417 58.698 56.287 -0.009 0.000 0.929 253 K CB -0.477 32.018 32.500 -0.008 0.000 0.714 253 K HN 0.347 nan 8.250 nan 0.000 0.440 254 T N 0.666 115.208 114.554 -0.021 0.000 2.833 254 T HA -0.119 4.231 4.350 0.000 0.000 0.269 254 T C 1.109 175.780 174.700 -0.048 0.000 1.054 254 T CA 1.294 63.377 62.100 -0.028 0.000 1.135 254 T CB -0.086 68.768 68.868 -0.024 0.000 0.869 254 T HN 0.387 nan 8.240 nan 0.000 0.466 255 E N 0.348 120.517 120.200 -0.051 0.000 2.411 255 E HA 0.244 4.594 4.350 0.000 0.000 0.228 255 E C 0.688 177.228 176.600 -0.100 0.000 1.169 255 E CA -0.173 56.180 56.400 -0.079 0.000 1.421 255 E CB 0.090 29.753 29.700 -0.062 0.000 1.333 255 E HN 0.249 nan 8.360 nan 0.000 0.434 256 L N -0.629 120.538 121.223 -0.093 0.000 2.730 256 L HA 0.233 4.573 4.340 0.000 0.000 0.236 256 L C 1.225 177.997 176.870 -0.162 0.000 1.061 256 L CA 0.640 55.410 54.840 -0.118 0.000 0.898 256 L CB 0.099 42.166 42.059 0.012 0.000 1.270 256 L HN 0.253 nan 8.230 nan 0.000 0.500 257 L N -1.139 120.027 121.223 -0.095 0.000 2.095 257 L HA -0.069 4.271 4.340 0.000 0.000 0.204 257 L C 2.272 179.069 176.870 -0.121 0.000 1.080 257 L CA 0.994 55.786 54.840 -0.079 0.000 0.759 257 L CB -0.013 42.025 42.059 -0.034 0.000 0.914 257 L HN 0.116 nan 8.230 nan 0.000 0.439 258 V N -0.173 119.664 119.914 -0.129 0.000 2.252 258 V HA -0.363 3.757 4.120 0.000 0.000 0.249 258 V C 2.410 178.363 176.094 -0.235 0.000 1.056 258 V CA 2.149 64.365 62.300 -0.141 0.000 1.022 258 V CB -0.536 31.218 31.823 -0.115 0.000 0.641 258 V HN 0.527 nan 8.190 nan 0.000 0.445 259 Q N -0.756 118.815 119.800 -0.382 0.000 2.291 259 Q HA -0.102 4.239 4.340 0.000 0.000 0.206 259 Q C 1.856 177.338 176.000 -0.865 0.000 0.976 259 Q CA 1.636 56.967 55.803 -0.786 0.000 0.875 259 Q CB -0.277 27.729 28.738 -1.219 0.000 0.927 259 Q HN 0.597 nan 8.270 nan 0.000 0.450 260 M N -0.380 118.965 119.600 -0.425 0.000 2.495 260 M HA 0.066 4.546 4.480 0.000 0.000 0.237 260 M C 0.431 176.679 176.300 -0.086 0.000 1.131 260 M CA 0.116 55.312 55.300 -0.173 0.000 1.032 260 M CB 0.236 32.788 32.600 -0.080 0.000 1.513 260 M HN 0.201 nan 8.290 nan 0.000 0.488 261 N N 0.235 118.871 118.700 -0.106 0.000 2.463 261 N HA 0.009 4.749 4.740 0.000 0.000 0.181 261 N C 1.518 177.009 175.510 -0.030 0.000 1.078 261 N CA 0.813 53.830 53.050 -0.055 0.000 0.902 261 N CB -0.010 38.443 38.487 -0.057 0.000 0.970 261 N HN 0.345 nan 8.380 nan 0.000 0.451 262 G N 0.006 108.787 108.800 -0.032 0.000 3.126 262 G HA2 0.137 4.097 3.960 0.000 0.000 0.224 262 G HA3 0.137 4.097 3.960 0.000 0.000 0.224 262 G C 1.399 176.355 174.900 0.094 0.000 1.142 262 G CA -0.140 44.975 45.100 0.025 0.000 0.759 262 G HN 0.071 nan 8.290 nan 0.000 0.550 263 V N 0.638 120.615 119.914 0.104 0.000 2.379 263 V HA 0.157 4.277 4.120 0.000 0.000 0.245 263 V C 1.691 177.808 176.094 0.040 0.000 1.044 263 V CA 1.764 64.127 62.300 0.105 0.000 1.036 263 V CB -0.239 31.640 31.823 0.093 0.000 0.664 263 V HN 0.355 nan 8.190 nan 0.000 0.453 264 G N 2.487 111.300 108.800 0.022 0.000 3.712 264 G HA2 0.576 4.536 3.960 0.000 0.000 0.327 264 G HA3 0.576 4.536 3.960 0.000 0.000 0.327 264 G C -1.016 173.891 174.900 0.013 0.000 1.566 264 G CA -0.242 44.867 45.100 0.015 0.000 0.953 264 G HN 0.505 nan 8.290 nan 0.000 0.488 265 N N -0.076 118.633 118.700 0.015 0.000 3.265 265 N HA 0.227 4.967 4.740 0.000 0.000 0.235 265 N C -2.063 173.461 175.510 0.023 0.000 1.343 265 N CA -0.928 52.136 53.050 0.023 0.000 0.904 265 N CB 1.752 40.253 38.487 0.023 0.000 1.492 265 N HN 0.026 nan 8.380 nan 0.000 0.504 266 D N 0.230 120.649 120.400 0.030 0.000 2.736 266 D HA 0.425 5.065 4.640 0.000 0.000 0.293 266 D C -1.099 175.216 176.300 0.026 0.000 1.241 266 D CA 0.191 54.208 54.000 0.028 0.000 0.965 266 D CB -0.585 40.236 40.800 0.035 0.000 0.992 266 D HN 0.637 nan 8.370 nan 0.000 0.510 267 S N 1.196 116.909 115.700 0.022 0.000 2.964 267 S HA -0.207 4.264 4.470 0.000 0.000 0.829 267 S C -0.174 174.434 174.600 0.013 0.000 0.843 267 S CA -0.244 57.967 58.200 0.018 0.000 1.458 267 S CB -0.452 62.756 63.200 0.015 0.000 1.044 267 S HN 0.595 nan 8.310 nan 0.000 0.490 268 Q N 2.234 122.042 119.800 0.012 0.000 2.962 268 Q HA 0.423 4.763 4.340 0.000 0.000 0.251 268 Q C 0.922 176.913 176.000 -0.015 0.000 1.380 268 Q CA 1.037 56.842 55.803 0.003 0.000 0.926 268 Q CB -0.551 28.194 28.738 0.011 0.000 1.704 268 Q HN 0.759 nan 8.270 nan 0.000 0.563 269 G N 1.157 109.945 108.800 -0.021 0.000 3.969 269 G HA2 0.370 4.331 3.960 0.000 0.000 0.291 269 G HA3 0.370 4.331 3.960 0.000 0.000 0.291 269 G C -0.846 174.017 174.900 -0.061 0.000 1.016 269 G CA 0.189 45.264 45.100 -0.041 0.000 0.819 269 G HN 0.413 nan 8.290 nan 0.000 0.493 270 V N -1.338 118.544 119.914 -0.053 0.000 2.516 270 V HA 0.600 4.720 4.120 0.000 0.000 0.271 270 V C -0.920 175.136 176.094 -0.064 0.000 0.992 270 V CA -1.083 61.176 62.300 -0.069 0.000 0.857 270 V CB 1.287 33.090 31.823 -0.034 0.000 1.047 270 V HN 0.088 nan 8.190 nan 0.000 0.455 271 L N 5.221 126.400 121.223 -0.073 0.000 2.272 271 L HA 0.651 4.991 4.340 0.000 0.000 0.284 271 L C -0.122 176.726 176.870 -0.038 0.000 1.045 271 L CA -0.138 54.674 54.840 -0.047 0.000 0.842 271 L CB 1.376 43.420 42.059 -0.024 0.000 1.224 271 L HN 0.535 nan 8.230 nan 0.000 0.430 272 V N 6.412 126.287 119.914 -0.066 0.000 2.479 272 V HA 0.135 4.255 4.120 0.000 0.000 0.281 272 V C 0.289 176.422 176.094 0.064 0.000 1.031 272 V CA -0.029 62.237 62.300 -0.057 0.000 1.038 272 V CB 0.762 32.509 31.823 -0.127 0.000 0.981 272 V HN 0.520 nan 8.190 nan 0.000 0.478 273 L N 4.567 125.926 121.223 0.227 0.000 2.331 273 L HA 0.877 5.217 4.340 0.000 0.000 0.275 273 L C 0.574 177.687 176.870 0.405 0.000 1.022 273 L CA 0.328 55.419 54.840 0.417 0.000 0.812 273 L CB 1.807 44.184 42.059 0.530 0.000 1.257 273 L HN 0.727 nan 8.230 nan 0.000 0.435 274 G N 0.698 109.725 108.800 0.379 0.000 2.662 274 G HA2 0.757 4.717 3.960 0.000 0.000 0.302 274 G HA3 0.757 4.717 3.960 0.000 0.000 0.302 274 G C -1.633 173.228 174.900 -0.064 0.000 1.389 274 G CA -0.362 44.736 45.100 -0.003 0.000 0.998 274 G HN 0.786 nan 8.290 nan 0.000 0.502 275 A N 1.193 123.904 122.820 -0.182 0.000 2.311 275 A HA 1.001 5.321 4.320 0.000 0.000 0.334 275 A C 0.068 177.557 177.584 -0.158 0.000 1.139 275 A CA -0.529 51.455 52.037 -0.088 0.000 0.830 275 A CB 1.514 20.495 19.000 -0.032 0.000 1.234 275 A HN 1.097 nan 8.150 nan 0.000 0.483 276 T N 0.625 115.103 114.554 -0.128 0.000 2.885 276 T HA 0.386 4.736 4.350 0.000 0.000 0.322 276 T C -0.346 174.250 174.700 -0.173 0.000 1.387 276 T CA -0.844 61.133 62.100 -0.204 0.000 1.041 276 T CB 1.446 70.118 68.868 -0.327 0.000 1.287 276 T HN 0.590 nan 8.240 nan 0.000 0.491 277 N N 0.320 118.881 118.700 -0.231 0.000 2.171 277 N HA 0.244 4.984 4.740 0.000 0.000 0.212 277 N C -0.194 175.024 175.510 -0.486 0.000 1.184 277 N CA 0.084 53.011 53.050 -0.206 0.000 0.888 277 N CB 1.400 39.833 38.487 -0.091 0.000 1.038 277 N HN 0.484 nan 8.380 nan 0.000 0.517 278 I N 1.240 121.339 120.570 -0.784 0.000 2.860 278 I HA 0.189 4.360 4.170 0.000 0.000 0.331 278 I C -1.863 173.378 176.117 -1.460 0.000 1.447 278 I CA -1.215 59.235 61.300 -1.416 0.000 0.847 278 I CB 1.740 39.309 38.000 -0.719 0.000 1.938 278 I HN -0.250 nan 8.210 nan 0.000 0.564 279 P HA -0.181 nan 4.420 nan 0.000 0.218 279 P C 1.307 178.071 177.300 -0.893 0.000 1.148 279 P CA 1.571 63.958 63.100 -1.188 0.000 0.822 279 P CB -0.207 30.405 31.700 -1.813 0.000 0.784 280 W N 0.452 121.546 121.300 -0.343 0.000 2.747 280 W HA 0.050 4.710 4.660 0.000 0.000 0.244 280 W C 1.175 177.658 176.519 -0.061 0.000 1.270 280 W CA 0.208 57.519 57.345 -0.056 0.000 1.333 280 W CB -1.732 27.751 29.460 0.039 0.000 1.139 280 W HN 0.069 nan 8.180 nan 0.000 0.662 281 Q N 0.439 120.063 119.800 -0.293 0.000 2.149 281 Q HA 0.144 4.484 4.340 0.000 0.000 0.221 281 Q C 0.065 175.953 176.000 -0.187 0.000 0.807 281 Q CA -0.589 55.122 55.803 -0.153 0.000 1.000 281 Q CB 0.362 29.018 28.738 -0.136 0.000 1.157 281 Q HN 0.185 nan 8.270 nan 0.000 0.487 282 L N 2.686 123.754 121.223 -0.259 0.000 2.418 282 L HA 0.088 4.428 4.340 0.000 0.000 0.274 282 L C 0.173 176.958 176.870 -0.142 0.000 1.135 282 L CA 0.146 54.851 54.840 -0.225 0.000 0.870 282 L CB 0.357 42.235 42.059 -0.301 0.000 1.154 282 L HN 0.080 nan 8.230 nan 0.000 0.462 283 D N 2.910 123.249 120.400 -0.102 0.000 2.703 283 D HA -0.160 4.480 4.640 0.000 0.000 0.225 283 D C 0.952 177.214 176.300 -0.065 0.000 1.119 283 D CA 0.854 54.816 54.000 -0.063 0.000 0.845 283 D CB 1.044 41.819 40.800 -0.042 0.000 1.182 283 D HN 0.865 nan 8.370 nan 0.000 0.493 284 S N 2.970 118.638 115.700 -0.053 0.000 2.447 284 S HA -0.093 4.377 4.470 0.000 0.000 0.233 284 S C 1.784 176.367 174.600 -0.029 0.000 1.006 284 S CA 0.836 58.998 58.200 -0.063 0.000 0.957 284 S CB 0.014 63.189 63.200 -0.042 0.000 0.773 284 S HN 0.567 nan 8.310 nan 0.000 0.507 285 A N 1.878 124.695 122.820 -0.006 0.000 1.911 285 A HA 0.334 4.654 4.320 0.000 0.000 0.212 285 A C 2.142 179.755 177.584 0.049 0.000 1.189 285 A CA 0.716 52.764 52.037 0.018 0.000 0.639 285 A CB -0.621 18.388 19.000 0.014 0.000 0.839 285 A HN 0.526 nan 8.150 nan 0.000 0.449 286 I N -0.455 120.146 120.570 0.052 0.000 2.151 286 I HA -0.310 3.860 4.170 0.000 0.000 0.243 286 I C 2.694 178.927 176.117 0.193 0.000 1.080 286 I CA 1.915 63.289 61.300 0.123 0.000 1.339 286 I CB -0.424 37.618 38.000 0.071 0.000 1.039 286 I HN 0.397 nan 8.210 nan 0.000 0.409 287 R N 1.418 121.950 120.500 0.054 0.000 2.080 287 R HA -0.183 4.157 4.340 0.000 0.000 0.236 287 R C 2.486 178.867 176.300 0.136 0.000 1.137 287 R CA 1.698 57.820 56.100 0.037 0.000 0.943 287 R CB -0.182 30.066 30.300 -0.088 0.000 0.846 287 R HN 0.267 nan 8.270 nan 0.000 0.431 288 R N -0.349 120.203 120.500 0.086 0.000 2.193 288 R HA -0.130 4.210 4.340 0.000 0.000 0.229 288 R C 2.305 178.680 176.300 0.124 0.000 1.110 288 R CA 1.223 57.380 56.100 0.095 0.000 0.988 288 R CB -0.215 30.121 30.300 0.060 0.000 0.871 288 R HN 0.106 nan 8.270 nan 0.000 0.458 289 R N 0.673 121.267 120.500 0.157 0.000 2.115 289 R HA -0.032 4.308 4.340 0.000 0.000 0.226 289 R C -0.022 176.331 176.300 0.089 0.000 1.100 289 R CA 0.988 57.155 56.100 0.112 0.000 0.980 289 R CB -0.191 30.162 30.300 0.089 0.000 0.875 289 R HN -0.016 nan 8.270 nan 0.000 0.445 290 F N 1.899 121.882 119.950 0.054 0.000 2.541 290 F HA 0.105 4.632 4.527 0.000 0.000 0.347 290 F C 1.176 177.024 175.800 0.081 0.000 1.242 290 F CA -0.150 57.895 58.000 0.075 0.000 1.123 290 F CB 0.669 39.722 39.000 0.088 0.000 1.354 290 F HN 0.144 nan 8.300 nan 0.000 0.621 291 E N 2.262 122.553 120.200 0.152 0.000 2.147 291 E HA -0.216 4.134 4.350 0.000 0.000 0.199 291 E C 0.644 177.342 176.600 0.164 0.000 1.005 291 E CA 1.155 57.633 56.400 0.130 0.000 0.810 291 E CB 0.080 29.831 29.700 0.086 0.000 0.736 291 E HN 0.583 nan 8.360 nan 0.000 0.460 292 R N -0.324 120.297 120.500 0.202 0.000 2.744 292 R HA 0.618 4.958 4.340 0.000 0.000 0.279 292 R C -0.887 175.582 176.300 0.282 0.000 0.977 292 R CA -0.828 55.398 56.100 0.210 0.000 0.906 292 R CB 1.669 32.067 30.300 0.163 0.000 1.197 292 R HN -0.206 nan 8.270 nan 0.000 0.463 293 R N 2.136 122.813 120.500 0.295 0.000 2.628 293 R HA 0.542 4.882 4.340 0.000 0.000 0.288 293 R C -0.898 175.676 176.300 0.458 0.000 0.980 293 R CA -0.725 55.622 56.100 0.412 0.000 0.891 293 R CB 2.280 32.828 30.300 0.413 0.000 1.188 293 R HN 0.539 nan 8.270 nan 0.000 0.450 294 I N 2.520 123.353 120.570 0.439 0.000 2.466 294 I HA 0.228 4.398 4.170 0.000 0.000 0.289 294 I C -0.832 175.200 176.117 -0.142 0.000 1.026 294 I CA -1.097 60.332 61.300 0.214 0.000 1.078 294 I CB 1.560 39.640 38.000 0.133 0.000 1.249 294 I HN 0.463 nan 8.210 nan 0.000 0.429 295 Y N 7.014 127.047 120.300 -0.445 0.000 2.411 295 Y HA 0.292 4.842 4.550 0.000 0.000 0.333 295 Y C -0.215 175.466 175.900 -0.366 0.000 1.186 295 Y CA -0.387 57.261 58.100 -0.753 0.000 1.381 295 Y CB 0.600 38.881 38.460 -0.297 0.000 1.273 295 Y HN 0.218 nan 8.280 nan 0.000 0.546 296 I N 8.832 129.049 120.570 -0.588 0.000 2.466 296 I HA 0.275 4.445 4.170 0.000 0.000 0.279 296 I C -2.567 173.155 176.117 -0.657 0.000 1.033 296 I CA -2.045 58.978 61.300 -0.460 0.000 1.123 296 I CB 1.155 39.002 38.000 -0.255 0.000 1.237 296 I HN 0.422 nan 8.210 nan 0.000 0.460 297 P HA 0.425 nan 4.420 nan 0.000 0.338 297 P C -0.805 176.337 177.300 -0.264 0.000 1.273 297 P CA -0.790 61.908 63.100 -0.671 0.000 0.778 297 P CB 0.923 32.266 31.700 -0.596 0.000 1.452 298 L N -2.373 118.766 121.223 -0.140 0.000 2.315 298 L HA 0.535 4.875 4.340 0.000 0.000 0.283 298 L C -2.414 174.455 176.870 -0.001 0.000 1.089 298 L CA -1.681 53.145 54.840 -0.023 0.000 0.833 298 L CB -1.460 40.623 42.059 0.041 0.000 1.170 298 L HN 0.070 nan 8.230 nan 0.000 0.442 299 P HA -0.009 nan 4.420 nan 0.000 0.257 299 P C -0.707 176.626 177.300 0.055 0.000 1.162 299 P CA 0.414 63.533 63.100 0.031 0.000 0.762 299 P CB 0.203 31.933 31.700 0.050 0.000 0.753 300 D N 2.718 123.144 120.400 0.043 0.000 2.451 300 D HA 0.086 4.726 4.640 0.000 0.000 0.259 300 D C 1.264 177.594 176.300 0.050 0.000 1.201 300 D CA -0.596 53.434 54.000 0.049 0.000 1.028 300 D CB 0.163 40.985 40.800 0.037 0.000 1.095 300 D HN -0.025 nan 8.370 nan 0.000 0.539 301 L N 0.796 122.045 121.223 0.044 0.000 1.978 301 L HA -0.249 4.091 4.340 0.000 0.000 0.235 301 L C 2.565 179.457 176.870 0.037 0.000 1.094 301 L CA 3.304 58.167 54.840 0.038 0.000 0.814 301 L CB -1.353 40.719 42.059 0.023 0.000 0.911 301 L HN 0.728 nan 8.230 nan 0.000 0.442 302 A N -1.639 121.195 122.820 0.023 0.000 2.186 302 A HA -0.077 4.243 4.320 0.000 0.000 0.219 302 A C 2.268 179.865 177.584 0.020 0.000 1.159 302 A CA 1.782 53.828 52.037 0.016 0.000 0.680 302 A CB -0.888 18.115 19.000 0.006 0.000 0.787 302 A HN 0.542 nan 8.150 nan 0.000 0.467 303 A N -0.296 122.543 122.820 0.031 0.000 1.861 303 A HA 0.031 4.351 4.320 0.000 0.000 0.212 303 A C 2.188 179.807 177.584 0.059 0.000 1.199 303 A CA 1.080 53.136 52.037 0.033 0.000 0.613 303 A CB -0.348 18.667 19.000 0.026 0.000 0.846 303 A HN 0.469 nan 8.150 nan 0.000 0.446 304 R N -0.593 119.962 120.500 0.091 0.000 2.081 304 R HA -0.089 4.251 4.340 0.000 0.000 0.235 304 R C 2.270 178.725 176.300 0.259 0.000 1.131 304 R CA 1.914 58.112 56.100 0.164 0.000 0.960 304 R CB -0.669 29.743 30.300 0.188 0.000 0.856 304 R HN 0.530 nan 8.270 nan 0.000 0.436 305 T N -0.015 114.637 114.554 0.163 0.000 2.684 305 T HA -0.156 4.194 4.350 0.000 0.000 0.267 305 T C 1.778 176.527 174.700 0.082 0.000 1.036 305 T CA 1.939 64.120 62.100 0.135 0.000 1.148 305 T CB -0.361 68.532 68.868 0.041 0.000 0.863 305 T HN 0.315 nan 8.240 nan 0.000 0.436 306 T N 1.925 116.495 114.554 0.027 0.000 2.849 306 T HA -0.015 4.335 4.350 0.000 0.000 0.270 306 T C 1.903 176.598 174.700 -0.009 0.000 1.066 306 T CA 1.108 63.193 62.100 -0.025 0.000 1.130 306 T CB -0.316 68.543 68.868 -0.016 0.000 0.864 306 T HN 0.378 nan 8.240 nan 0.000 0.481 307 M N -0.631 118.994 119.600 0.042 0.000 2.334 307 M HA 0.199 4.679 4.480 0.000 0.000 0.266 307 M C 1.595 177.874 176.300 -0.035 0.000 1.082 307 M CA 1.017 56.313 55.300 -0.007 0.000 1.141 307 M CB -0.230 32.349 32.600 -0.035 0.000 1.380 307 M HN 0.158 nan 8.290 nan 0.000 0.440 308 F N 1.186 121.147 119.950 0.018 0.000 2.186 308 F HA -0.151 4.376 4.527 0.000 0.000 0.299 308 F C 2.238 178.113 175.800 0.125 0.000 1.090 308 F CA 1.326 59.378 58.000 0.087 0.000 1.307 308 F CB -0.313 38.766 39.000 0.132 0.000 1.019 308 F HN 0.160 nan 8.300 nan 0.000 0.489 309 E N 0.716 120.932 120.200 0.028 0.000 2.000 309 E HA -0.244 4.106 4.350 0.000 0.000 0.199 309 E C 2.208 178.791 176.600 -0.029 0.000 1.011 309 E CA 1.894 58.167 56.400 -0.212 0.000 0.836 309 E CB -0.523 28.939 29.700 -0.397 0.000 0.778 309 E HN 0.289 nan 8.360 nan 0.000 0.462 310 I N 1.862 122.411 120.570 -0.036 0.000 2.132 310 I HA -0.409 3.761 4.170 0.000 0.000 0.238 310 I C 2.050 178.174 176.117 0.012 0.000 1.012 310 I CA 1.451 62.743 61.300 -0.014 0.000 1.288 310 I CB -0.645 37.344 38.000 -0.019 0.000 0.997 310 I HN 0.132 nan 8.210 nan 0.000 0.402 311 N N 0.116 118.822 118.700 0.010 0.000 2.334 311 N HA -0.119 4.622 4.740 0.000 0.000 0.187 311 N C 1.571 177.128 175.510 0.077 0.000 1.016 311 N CA 1.193 54.256 53.050 0.020 0.000 0.879 311 N CB -0.229 38.241 38.487 -0.029 0.000 0.965 311 N HN 0.300 nan 8.380 nan 0.000 0.438 312 V N -0.741 119.248 119.914 0.126 0.000 2.502 312 V HA 0.244 4.364 4.120 0.000 0.000 0.234 312 V C 1.803 177.963 176.094 0.111 0.000 1.072 312 V CA 1.132 63.530 62.300 0.164 0.000 1.094 312 V CB -0.964 31.023 31.823 0.273 0.000 0.761 312 V HN 0.407 nan 8.190 nan 0.000 0.489 313 G N 0.766 109.624 108.800 0.098 0.000 2.651 313 G HA2 -0.434 3.526 3.960 0.000 0.000 0.315 313 G HA3 -0.434 3.526 3.960 0.000 0.000 0.315 313 G C 0.631 175.572 174.900 0.069 0.000 1.258 313 G CA 0.797 45.934 45.100 0.061 0.000 1.002 313 G HN 0.363 nan 8.290 nan 0.000 0.551 314 D N 0.829 121.258 120.400 0.047 0.000 2.248 314 D HA -0.126 4.514 4.640 0.000 0.000 0.189 314 D C 1.816 178.149 176.300 0.055 0.000 1.011 314 D CA 1.825 55.850 54.000 0.042 0.000 0.868 314 D CB -1.219 39.598 40.800 0.029 0.000 0.931 314 D HN 0.634 nan 8.370 nan 0.000 0.449 315 T N 3.689 118.282 114.554 0.065 0.000 2.419 315 T HA -0.010 4.340 4.350 0.000 0.000 0.229 315 T C -2.301 172.445 174.700 0.077 0.000 1.095 315 T CA -0.566 61.576 62.100 0.070 0.000 1.402 315 T CB 0.038 68.960 68.868 0.091 0.000 1.078 315 T HN 0.030 nan 8.240 nan 0.000 0.485 316 P HA 0.233 nan 4.420 nan 0.000 0.262 316 P C -0.197 177.141 177.300 0.062 0.000 1.182 316 P CA -0.234 62.897 63.100 0.052 0.000 0.761 316 P CB 0.159 31.879 31.700 0.033 0.000 0.795 317 C N -0.003 119.339 119.300 0.069 0.000 3.197 317 C HA 0.262 4.722 4.460 0.000 0.000 0.343 317 C C -0.573 174.454 174.990 0.062 0.000 1.291 317 C CA -0.866 58.196 59.018 0.074 0.000 1.191 317 C CB 0.350 28.163 27.740 0.120 0.000 1.444 317 C HN 0.267 nan 8.230 nan 0.000 0.468 318 V N 2.826 122.770 119.914 0.049 0.000 2.229 318 V HA 0.322 4.442 4.120 0.000 0.000 0.245 318 V C 0.123 176.223 176.094 0.010 0.000 1.243 318 V CA 0.457 62.776 62.300 0.031 0.000 1.176 318 V CB -0.509 31.327 31.823 0.022 0.000 1.323 318 V HN 0.644 nan 8.190 nan 0.000 0.499 319 L N 3.148 124.369 121.223 -0.003 0.000 2.365 319 L HA 0.586 4.927 4.340 0.000 0.000 0.273 319 L C 0.026 176.883 176.870 -0.021 0.000 1.000 319 L CA -0.159 54.620 54.840 -0.103 0.000 0.819 319 L CB 2.595 44.470 42.059 -0.307 0.000 1.284 319 L HN 0.354 nan 8.230 nan 0.000 0.418 320 T N 2.078 116.599 114.554 -0.056 0.000 2.807 320 T HA 0.214 4.565 4.350 0.000 0.000 0.279 320 T C 0.934 175.697 174.700 0.104 0.000 0.993 320 T CA -0.632 61.486 62.100 0.030 0.000 0.970 320 T CB 1.884 70.750 68.868 -0.003 0.000 0.950 320 T HN 0.517 nan 8.240 nan 0.000 0.441 321 K N 1.681 122.196 120.400 0.192 0.000 2.184 321 K HA -0.255 4.065 4.320 0.000 0.000 0.210 321 K C 1.760 178.436 176.600 0.126 0.000 1.048 321 K CA 1.633 58.043 56.287 0.204 0.000 0.931 321 K CB 0.105 32.650 32.500 0.076 0.000 0.718 321 K HN 0.525 nan 8.250 nan 0.000 0.465 322 E N 0.781 121.010 120.200 0.047 0.000 2.106 322 E HA -0.151 4.199 4.350 0.000 0.000 0.192 322 E C 1.559 178.133 176.600 -0.043 0.000 0.984 322 E CA 1.140 57.541 56.400 0.001 0.000 0.806 322 E CB -0.175 29.519 29.700 -0.010 0.000 0.750 322 E HN 0.417 nan 8.360 nan 0.000 0.458 323 D N -0.145 120.202 120.400 -0.088 0.000 2.183 323 D HA -0.134 4.506 4.640 0.000 0.000 0.203 323 D C 1.868 177.984 176.300 -0.306 0.000 0.969 323 D CA 0.684 54.564 54.000 -0.199 0.000 0.842 323 D CB -0.535 40.117 40.800 -0.247 0.000 0.957 323 D HN 0.242 nan 8.370 nan 0.000 0.484 324 Y N 1.406 121.574 120.300 -0.220 0.000 2.114 324 Y HA -0.138 4.412 4.550 0.000 0.000 0.284 324 Y C 2.532 178.274 175.900 -0.263 0.000 1.143 324 Y CA 1.011 58.946 58.100 -0.275 0.000 1.135 324 Y CB -0.159 38.207 38.460 -0.157 0.000 0.980 324 Y HN -0.177 nan 8.280 nan 0.000 0.499 325 R N 0.024 120.532 120.500 0.013 0.000 2.112 325 R HA -0.181 4.160 4.340 0.000 0.000 0.242 325 R C 2.117 178.355 176.300 -0.103 0.000 1.137 325 R CA 2.095 58.172 56.100 -0.037 0.000 0.944 325 R CB -1.624 28.665 30.300 -0.018 0.000 0.857 325 R HN 0.383 nan 8.270 nan 0.000 0.435 326 T N 2.172 116.651 114.554 -0.126 0.000 2.649 326 T HA -0.185 4.165 4.350 0.000 0.000 0.268 326 T C 2.083 176.649 174.700 -0.224 0.000 1.036 326 T CA 1.816 63.827 62.100 -0.148 0.000 1.157 326 T CB -0.366 68.415 68.868 -0.145 0.000 0.861 326 T HN 0.193 nan 8.240 nan 0.000 0.445 327 L N 0.755 121.746 121.223 -0.386 0.000 2.044 327 L HA 0.134 4.474 4.340 0.000 0.000 0.205 327 L C 3.190 179.720 176.870 -0.565 0.000 1.075 327 L CA 1.252 55.703 54.840 -0.649 0.000 0.747 327 L CB -1.276 40.022 42.059 -1.270 0.000 0.903 327 L HN 0.358 nan 8.230 nan 0.000 0.435 328 G N 0.120 108.674 108.800 -0.409 0.000 2.507 328 G HA2 -0.314 3.646 3.960 0.000 0.000 0.221 328 G HA3 -0.314 3.646 3.960 0.000 0.000 0.221 328 G C 1.757 176.624 174.900 -0.055 0.000 1.119 328 G CA 1.039 46.076 45.100 -0.105 0.000 0.751 328 G HN 0.476 nan 8.290 nan 0.000 0.574 329 A N 0.608 123.374 122.820 -0.090 0.000 1.902 329 A HA 0.017 4.337 4.320 0.000 0.000 0.217 329 A C 2.417 179.986 177.584 -0.026 0.000 1.181 329 A CA 2.078 54.089 52.037 -0.044 0.000 0.623 329 A CB -0.281 18.688 19.000 -0.052 0.000 0.818 329 A HN 0.314 nan 8.150 nan 0.000 0.443 330 M N 0.699 120.259 119.600 -0.067 0.000 2.229 330 M HA -0.049 4.431 4.480 0.000 0.000 0.264 330 M C 1.388 177.710 176.300 0.035 0.000 1.063 330 M CA 1.604 56.887 55.300 -0.027 0.000 1.114 330 M CB -2.156 30.401 32.600 -0.070 0.000 1.387 330 M HN 0.495 nan 8.290 nan 0.000 0.420 331 T N -0.201 114.361 114.554 0.013 0.000 3.667 331 T HA 0.135 4.485 4.350 0.000 0.000 0.240 331 T C 0.318 175.232 174.700 0.358 0.000 0.919 331 T CA -0.327 61.805 62.100 0.053 0.000 0.928 331 T CB -1.063 67.801 68.868 -0.007 0.000 1.151 331 T HN 0.211 nan 8.240 nan 0.000 0.644 332 E N 2.437 122.814 120.200 0.296 0.000 3.306 332 E HA 0.118 4.468 4.350 0.000 0.000 0.230 332 E C 1.225 177.977 176.600 0.253 0.000 0.992 332 E CA 0.656 57.194 56.400 0.230 0.000 0.938 332 E CB -1.244 28.557 29.700 0.168 0.000 0.904 332 E HN 0.688 nan 8.360 nan 0.000 0.568 333 G N 4.370 113.287 108.800 0.195 0.000 2.247 333 G HA2 -0.295 3.665 3.960 0.000 0.000 0.265 333 G HA3 -0.295 3.665 3.960 0.000 0.000 0.265 333 G C -0.586 174.400 174.900 0.143 0.000 0.861 333 G CA 0.510 45.697 45.100 0.146 0.000 1.289 333 G HN 0.455 nan 8.290 nan 0.000 0.403 334 Y N 0.487 120.825 120.300 0.062 0.000 2.453 334 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 334 Y C 1.134 177.054 175.900 0.034 0.000 1.186 334 Y CA -0.270 57.863 58.100 0.055 0.000 1.200 334 Y CB 1.633 40.136 38.460 0.073 0.000 1.247 334 Y HN 0.585 nan 8.280 nan 0.000 0.482 335 S N -0.153 115.640 115.700 0.155 0.000 2.671 335 S HA 0.351 4.821 4.470 0.000 0.000 0.272 335 S C 1.445 176.093 174.600 0.079 0.000 1.174 335 S CA -0.212 58.038 58.200 0.085 0.000 1.004 335 S CB 0.814 64.042 63.200 0.046 0.000 1.077 335 S HN 0.908 nan 8.310 nan 0.000 0.553 336 G N 0.657 109.482 108.800 0.042 0.000 2.476 336 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 336 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 336 G C 1.496 176.410 174.900 0.023 0.000 1.164 336 G CA 1.097 46.213 45.100 0.026 0.000 0.768 336 G HN 0.672 nan 8.290 nan 0.000 0.560 337 S N 0.506 116.231 115.700 0.040 0.000 2.345 337 S HA -0.064 4.406 4.470 0.000 0.000 0.220 337 S C 2.091 176.725 174.600 0.057 0.000 1.031 337 S CA 1.225 59.449 58.200 0.040 0.000 0.996 337 S CB -0.307 62.919 63.200 0.043 0.000 0.882 337 S HN 0.363 nan 8.310 nan 0.000 0.445 338 D N 1.863 122.328 120.400 0.110 0.000 2.127 338 D HA -0.131 4.509 4.640 0.000 0.000 0.190 338 D C 1.964 178.373 176.300 0.180 0.000 1.000 338 D CA 1.064 55.198 54.000 0.222 0.000 0.839 338 D CB -0.544 40.476 40.800 0.366 0.000 0.955 338 D HN 0.251 nan 8.370 nan 0.000 0.446 339 I N 1.117 121.732 120.570 0.074 0.000 2.185 339 I HA -0.309 3.861 4.170 0.000 0.000 0.246 339 I C 2.466 178.442 176.117 -0.234 0.000 1.088 339 I CA 1.334 62.495 61.300 -0.232 0.000 1.347 339 I CB -1.187 36.607 38.000 -0.344 0.000 1.041 339 I HN -0.067 nan 8.210 nan 0.000 0.415 340 A N 0.638 123.392 122.820 -0.110 0.000 1.933 340 A HA -0.109 4.211 4.320 0.000 0.000 0.218 340 A C 2.525 180.094 177.584 -0.026 0.000 1.175 340 A CA 1.675 53.670 52.037 -0.070 0.000 0.628 340 A CB -0.850 18.132 19.000 -0.031 0.000 0.814 340 A HN 0.271 nan 8.150 nan 0.000 0.444 341 V N -0.508 119.410 119.914 0.008 0.000 2.358 341 V HA -0.216 3.904 4.120 0.000 0.000 0.246 341 V C 2.558 178.673 176.094 0.035 0.000 1.047 341 V CA 1.860 64.178 62.300 0.030 0.000 1.035 341 V CB -0.818 31.038 31.823 0.054 0.000 0.658 341 V HN 0.361 nan 8.190 nan 0.000 0.452 342 V N -0.045 119.894 119.914 0.042 0.000 2.233 342 V HA -0.257 3.863 4.120 0.000 0.000 0.247 342 V C 2.433 178.580 176.094 0.087 0.000 1.050 342 V CA 2.264 64.604 62.300 0.067 0.000 1.010 342 V CB -0.494 31.367 31.823 0.062 0.000 0.637 342 V HN 0.403 nan 8.190 nan 0.000 0.444 343 V N -0.097 119.851 119.914 0.058 0.000 2.233 343 V HA -0.345 3.775 4.120 0.000 0.000 0.247 343 V C 2.381 178.520 176.094 0.075 0.000 1.050 343 V CA 2.505 64.897 62.300 0.153 0.000 1.010 343 V CB -0.841 31.020 31.823 0.063 0.000 0.637 343 V HN 0.579 nan 8.190 nan 0.000 0.444 344 K N 0.268 120.685 120.400 0.029 0.000 2.049 344 K HA -0.364 3.956 4.320 0.000 0.000 0.219 344 K C 1.938 178.530 176.600 -0.012 0.000 1.056 344 K CA 2.745 59.037 56.287 0.008 0.000 0.946 344 K CB -0.452 32.050 32.500 0.003 0.000 0.723 344 K HN 0.562 nan 8.250 nan 0.000 0.453 345 D N -0.970 119.424 120.400 -0.010 0.000 2.183 345 D HA -0.042 4.598 4.640 0.000 0.000 0.203 345 D C 1.580 177.834 176.300 -0.077 0.000 0.969 345 D CA 1.146 55.130 54.000 -0.028 0.000 0.842 345 D CB 0.061 40.859 40.800 -0.003 0.000 0.957 345 D HN 0.389 nan 8.370 nan 0.000 0.484 346 A N -0.019 122.730 122.820 -0.117 0.000 1.970 346 A HA 0.033 4.353 4.320 0.000 0.000 0.216 346 A C 2.174 179.543 177.584 -0.359 0.000 1.170 346 A CA 0.470 52.322 52.037 -0.309 0.000 0.645 346 A CB -0.674 17.981 19.000 -0.575 0.000 0.816 346 A HN 0.341 nan 8.150 nan 0.000 0.447 347 L N -0.750 120.337 121.223 -0.226 0.000 2.447 347 L HA -0.133 4.207 4.340 0.000 0.000 0.225 347 L C 1.836 178.638 176.870 -0.113 0.000 1.148 347 L CA 0.539 55.295 54.840 -0.140 0.000 0.808 347 L CB -0.433 41.603 42.059 -0.039 0.000 0.928 347 L HN 0.336 nan 8.230 nan 0.000 0.448 348 M N -1.353 118.180 119.600 -0.112 0.000 2.428 348 M HA 0.035 4.515 4.480 0.000 0.000 0.239 348 M C 1.716 177.962 176.300 -0.091 0.000 1.121 348 M CA 0.484 55.732 55.300 -0.085 0.000 1.019 348 M CB 0.011 32.572 32.600 -0.064 0.000 1.485 348 M HN 0.178 nan 8.290 nan 0.000 0.484 349 Q N 0.695 120.422 119.800 -0.121 0.000 2.083 349 Q HA -0.000 4.340 4.340 0.000 0.000 0.198 349 Q C -0.549 175.405 176.000 -0.077 0.000 0.969 349 Q CA 1.419 57.159 55.803 -0.105 0.000 0.838 349 Q CB -1.588 27.064 28.738 -0.142 0.000 0.900 349 Q HN 0.341 nan 8.270 nan 0.000 0.436 350 P HA -0.115 nan 4.420 nan 0.000 0.218 350 P C 1.215 178.490 177.300 -0.041 0.000 1.149 350 P CA 1.064 64.135 63.100 -0.048 0.000 0.817 350 P CB 0.016 31.689 31.700 -0.045 0.000 0.785 351 I N -0.389 120.143 120.570 -0.063 0.000 2.406 351 I HA -0.043 4.128 4.170 0.000 0.000 0.249 351 I C 2.936 179.009 176.117 -0.073 0.000 1.122 351 I CA 1.024 62.275 61.300 -0.083 0.000 1.431 351 I CB -0.709 37.227 38.000 -0.107 0.000 1.087 351 I HN -0.221 nan 8.210 nan 0.000 0.424 352 R N 0.612 121.078 120.500 -0.057 0.000 2.120 352 R HA -0.148 4.192 4.340 0.000 0.000 0.234 352 R C 2.168 178.458 176.300 -0.017 0.000 1.123 352 R CA 1.269 57.346 56.100 -0.039 0.000 0.975 352 R CB 0.022 30.301 30.300 -0.036 0.000 0.866 352 R HN 0.271 nan 8.270 nan 0.000 0.446 353 K N 0.236 120.628 120.400 -0.014 0.000 1.985 353 K HA -0.134 4.186 4.320 0.000 0.000 0.210 353 K C 2.063 178.690 176.600 0.044 0.000 1.047 353 K CA 1.686 57.977 56.287 0.006 0.000 0.932 353 K CB -0.243 32.260 32.500 0.004 0.000 0.716 353 K HN 0.119 nan 8.250 nan 0.000 0.439 354 I N 1.644 122.258 120.570 0.074 0.000 2.065 354 I HA -0.457 3.713 4.170 0.000 0.000 0.236 354 I C 2.599 178.846 176.117 0.218 0.000 1.028 354 I CA 1.743 63.155 61.300 0.186 0.000 1.299 354 I CB -0.475 37.557 38.000 0.054 0.000 1.015 354 I HN 0.313 nan 8.210 nan 0.000 0.396 355 Q N 0.230 120.058 119.800 0.046 0.000 2.062 355 Q HA -0.242 4.098 4.340 0.000 0.000 0.209 355 Q C 2.047 178.175 176.000 0.213 0.000 0.996 355 Q CA 2.439 58.300 55.803 0.097 0.000 0.859 355 Q CB -0.292 28.437 28.738 -0.016 0.000 0.920 355 Q HN 0.644 nan 8.270 nan 0.000 0.415 356 S N -0.705 115.058 115.700 0.104 0.000 2.575 356 S HA 0.397 4.867 4.470 0.000 0.000 0.215 356 S C 0.529 175.141 174.600 0.021 0.000 0.966 356 S CA -0.206 58.036 58.200 0.070 0.000 0.911 356 S CB 0.369 63.592 63.200 0.037 0.000 0.780 356 S HN 0.322 nan 8.310 nan 0.000 0.514 357 A N 1.473 124.283 122.820 -0.017 0.000 2.401 357 A HA 0.533 4.853 4.320 0.000 0.000 0.259 357 A C 1.047 178.447 177.584 -0.307 0.000 1.103 357 A CA -0.272 51.633 52.037 -0.221 0.000 0.789 357 A CB 0.244 18.960 19.000 -0.472 0.000 1.035 357 A HN 0.353 nan 8.150 nan 0.000 0.491 358 T N 1.075 115.439 114.554 -0.316 0.000 3.014 358 T HA 0.176 4.526 4.350 0.000 0.000 0.250 358 T C -0.108 174.121 174.700 -0.785 0.000 1.060 358 T CA 0.889 62.709 62.100 -0.467 0.000 1.040 358 T CB -0.205 68.353 68.868 -0.517 0.000 0.971 358 T HN 0.781 nan 8.240 nan 0.000 0.497 359 H N -0.308 118.537 119.070 -0.374 0.000 2.667 359 H HA 0.640 5.196 4.556 0.000 0.000 0.353 359 H C -1.235 173.825 175.328 -0.447 0.000 1.072 359 H CA -1.028 54.867 56.048 -0.255 0.000 1.214 359 H CB 0.951 30.635 29.762 -0.130 0.000 1.600 359 H HN 0.030 nan 8.280 nan 0.000 0.527 360 F N 0.968 120.990 119.950 0.120 0.000 2.631 360 F HA 0.584 5.111 4.527 0.000 0.000 0.328 360 F C -0.079 175.764 175.800 0.072 0.000 1.067 360 F CA -0.969 57.082 58.000 0.084 0.000 0.969 360 F CB 1.985 41.024 39.000 0.065 0.000 1.332 360 F HN 0.460 nan 8.300 nan 0.000 0.490 361 K N -0.199 120.357 120.400 0.260 0.000 2.533 361 K HA 0.536 4.856 4.320 0.000 0.000 0.272 361 K C -2.154 174.517 176.600 0.118 0.000 0.985 361 K CA -0.978 55.400 56.287 0.152 0.000 0.876 361 K CB 2.213 34.772 32.500 0.099 0.000 1.452 361 K HN 0.409 nan 8.250 nan 0.000 0.439 362 D N 1.140 121.588 120.400 0.080 0.000 2.210 362 D HA 0.388 5.028 4.640 0.000 0.000 0.249 362 D C -1.171 175.157 176.300 0.047 0.000 1.078 362 D CA -0.400 53.634 54.000 0.057 0.000 0.875 362 D CB 1.540 42.365 40.800 0.042 0.000 1.175 362 D HN 0.465 nan 8.370 nan 0.000 0.440 363 V N 1.208 121.147 119.914 0.042 0.000 2.559 363 V HA 0.692 4.812 4.120 0.000 0.000 0.289 363 V C -0.830 175.280 176.094 0.027 0.000 1.036 363 V CA -0.898 61.422 62.300 0.033 0.000 0.887 363 V CB 0.869 32.713 31.823 0.035 0.000 1.022 363 V HN 0.576 nan 8.190 nan 0.000 0.442 364 S N 1.188 116.901 115.700 0.021 0.000 2.543 364 S HA 0.665 5.135 4.470 0.000 0.000 0.271 364 S C -0.298 174.310 174.600 0.014 0.000 1.148 364 S CA -0.328 57.882 58.200 0.017 0.000 0.914 364 S CB 1.599 64.808 63.200 0.015 0.000 1.096 364 S HN 1.243 nan 8.310 nan 0.000 0.471 365 T N 0.077 114.639 114.554 0.013 0.000 2.855 365 T HA 0.136 4.486 4.350 0.000 0.000 0.314 365 T C 1.237 175.942 174.700 0.010 0.000 1.077 365 T CA 0.338 62.444 62.100 0.011 0.000 1.095 365 T CB 0.551 69.425 68.868 0.010 0.000 0.987 365 T HN 0.850 nan 8.240 nan 0.000 0.546 366 E N 0.721 120.926 120.200 0.009 0.000 2.085 366 E HA -0.157 4.193 4.350 0.000 0.000 0.194 366 E C 0.189 176.793 176.600 0.007 0.000 0.994 366 E CA 1.258 57.663 56.400 0.008 0.000 0.801 366 E CB -0.004 29.700 29.700 0.007 0.000 0.743 366 E HN 0.631 nan 8.360 nan 0.000 0.453 367 D N 1.227 121.631 120.400 0.007 0.000 3.134 367 D HA 0.104 4.744 4.640 0.000 0.000 0.248 367 D C -1.086 175.218 176.300 0.007 0.000 1.273 367 D CA 0.195 54.199 54.000 0.006 0.000 0.904 367 D CB 0.139 40.943 40.800 0.006 0.000 1.089 367 D HN 0.012 nan 8.370 nan 0.000 0.478 368 D N 0.558 120.962 120.400 0.007 0.000 2.454 368 D HA 0.033 4.674 4.640 0.000 0.000 0.247 368 D C 1.031 177.335 176.300 0.006 0.000 1.129 368 D CA -0.442 53.563 54.000 0.007 0.000 0.877 368 D CB 1.366 42.171 40.800 0.009 0.000 1.082 368 D HN -0.116 nan 8.370 nan 0.000 0.537 369 E N 1.685 121.888 120.200 0.006 0.000 2.401 369 E HA -0.079 4.271 4.350 0.000 0.000 0.199 369 E C 0.102 176.705 176.600 0.004 0.000 1.023 369 E CA 0.689 57.092 56.400 0.005 0.000 0.859 369 E CB 0.233 29.936 29.700 0.004 0.000 0.780 369 E HN 0.291 nan 8.360 nan 0.000 0.523 370 T N -0.648 113.908 114.554 0.005 0.000 2.841 370 T HA 0.434 4.784 4.350 0.000 0.000 0.283 370 T C -0.865 173.838 174.700 0.005 0.000 1.000 370 T CA -0.905 61.197 62.100 0.004 0.000 0.977 370 T CB 0.943 69.812 68.868 0.003 0.000 0.979 370 T HN 0.078 nan 8.240 nan 0.000 0.446 371 R N 3.001 123.503 120.500 0.004 0.000 2.438 371 R HA 0.446 4.786 4.340 0.000 0.000 0.287 371 R C -0.661 175.642 176.300 0.006 0.000 1.077 371 R CA -0.114 55.990 56.100 0.006 0.000 1.034 371 R CB 0.361 30.663 30.300 0.005 0.000 0.993 371 R HN 0.527 nan 8.270 nan 0.000 0.459 372 K N 4.593 125.000 120.400 0.011 0.000 2.426 372 K HA 0.368 4.688 4.320 0.000 0.000 0.254 372 K C -1.230 175.384 176.600 0.022 0.000 0.936 372 K CA -0.497 55.797 56.287 0.013 0.000 0.801 372 K CB 1.800 34.310 32.500 0.017 0.000 1.139 372 K HN 0.370 nan 8.250 nan 0.000 0.424 373 L N 2.095 123.326 121.223 0.013 0.000 2.322 373 L HA 0.566 4.906 4.340 0.000 0.000 0.281 373 L C -0.363 176.546 176.870 0.065 0.000 1.014 373 L CA -0.567 54.293 54.840 0.033 0.000 0.815 373 L CB 2.140 44.188 42.059 -0.019 0.000 1.247 373 L HN 0.585 nan 8.230 nan 0.000 0.421 374 T N 2.517 117.172 114.554 0.168 0.000 2.903 374 T HA 0.472 4.822 4.350 0.000 0.000 0.299 374 T C -2.633 172.306 174.700 0.399 0.000 1.093 374 T CA -1.186 61.051 62.100 0.228 0.000 1.002 374 T CB 2.505 71.450 68.868 0.128 0.000 1.127 374 T HN 0.262 nan 8.240 nan 0.000 0.488 375 P HA 0.370 nan 4.420 nan 0.000 0.273 375 P C -0.525 176.792 177.300 0.029 0.000 1.258 375 P CA -0.237 62.947 63.100 0.140 0.000 0.802 375 P CB 0.175 31.907 31.700 0.054 0.000 1.040 376 C N -4.700 114.551 119.300 -0.081 0.000 2.969 376 C HA 0.375 4.835 4.460 0.000 0.000 0.338 376 C C 0.009 174.967 174.990 -0.053 0.000 1.217 376 C CA -0.891 58.107 59.018 -0.033 0.000 1.146 376 C CB 0.182 27.927 27.740 0.007 0.000 1.366 376 C HN 0.708 nan 8.230 nan 0.000 0.488 377 S N 2.035 117.701 115.700 -0.057 0.000 2.642 377 S HA 0.201 4.671 4.470 0.000 0.000 0.308 377 S C -0.700 173.792 174.600 -0.181 0.000 1.255 377 S CA 0.914 59.057 58.200 -0.095 0.000 1.057 377 S CB 0.280 63.439 63.200 -0.069 0.000 0.785 377 S HN 0.715 nan 8.310 nan 0.000 0.500 378 P HA -0.088 nan 4.420 nan 0.000 0.215 378 P C 1.690 178.824 177.300 -0.277 0.000 1.163 378 P CA 1.893 64.627 63.100 -0.611 0.000 0.894 378 P CB -0.568 30.732 31.700 -0.666 0.000 0.791 379 G N 0.753 109.448 108.800 -0.176 0.000 2.511 379 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 379 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 379 G C -0.011 174.846 174.900 -0.072 0.000 1.218 379 G CA 0.785 45.824 45.100 -0.102 0.000 0.788 379 G HN 0.339 nan 8.290 nan 0.000 0.560 380 D N 1.888 122.252 120.400 -0.060 0.000 2.531 380 D HA 0.093 4.733 4.640 0.000 0.000 0.239 380 D C -0.349 175.937 176.300 -0.023 0.000 1.144 380 D CA -0.242 53.737 54.000 -0.034 0.000 0.869 380 D CB 0.324 41.109 40.800 -0.025 0.000 1.160 380 D HN 0.075 nan 8.370 nan 0.000 0.484 381 D N 1.173 121.566 120.400 -0.012 0.000 2.419 381 D HA 0.359 5.000 4.640 0.000 0.000 0.236 381 D C 1.731 178.037 176.300 0.010 0.000 1.165 381 D CA 1.405 55.404 54.000 -0.002 0.000 0.882 381 D CB 0.791 41.591 40.800 0.001 0.000 1.201 381 D HN 0.721 nan 8.370 nan 0.000 0.443 382 G N 0.445 109.256 108.800 0.019 0.000 2.232 382 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 382 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 382 G C 0.542 175.473 174.900 0.051 0.000 0.996 382 G CA 0.235 45.355 45.100 0.034 0.000 0.626 382 G HN 0.855 nan 8.290 nan 0.000 0.509 383 A N 0.747 123.592 122.820 0.042 0.000 2.752 383 A HA 0.563 4.883 4.320 0.000 0.000 0.292 383 A C 0.406 178.052 177.584 0.103 0.000 1.597 383 A CA 0.417 52.494 52.037 0.066 0.000 1.241 383 A CB -0.490 18.512 19.000 0.003 0.000 1.061 383 A HN 0.673 nan 8.150 nan 0.000 0.576 384 I N 1.952 122.594 120.570 0.121 0.000 2.371 384 I HA 0.077 4.247 4.170 0.000 0.000 0.290 384 I C 0.765 176.973 176.117 0.151 0.000 1.028 384 I CA 0.230 61.602 61.300 0.121 0.000 1.345 384 I CB 0.985 39.041 38.000 0.092 0.000 1.407 384 I HN 0.621 nan 8.210 nan 0.000 0.501 385 E N 8.075 128.351 120.200 0.126 0.000 2.437 385 E HA 0.423 4.773 4.350 0.000 0.000 0.263 385 E C -0.463 176.162 176.600 0.041 0.000 1.030 385 E CA 0.318 56.740 56.400 0.037 0.000 0.934 385 E CB 0.483 30.191 29.700 0.013 0.000 0.943 385 E HN 0.577 nan 8.360 nan 0.000 0.444 386 M N -1.182 118.424 119.600 0.010 0.000 3.063 386 M HA 0.089 4.569 4.480 0.000 0.000 0.191 386 M C -1.226 175.260 176.300 0.311 0.000 0.656 386 M CA -0.852 54.522 55.300 0.123 0.000 0.912 386 M CB 0.203 32.900 32.600 0.162 0.000 1.438 386 M HN 0.442 nan 8.290 nan 0.000 0.602 387 S N 1.016 116.863 115.700 0.244 0.000 2.718 387 S HA 0.646 5.116 4.470 0.000 0.000 0.300 387 S C 0.764 175.485 174.600 0.201 0.000 1.117 387 S CA -0.245 58.219 58.200 0.440 0.000 1.002 387 S CB 1.046 64.295 63.200 0.081 0.000 1.092 387 S HN 1.414 nan 8.310 nan 0.000 0.542 388 W N 0.794 122.200 121.300 0.177 0.000 2.424 388 W HA -0.108 4.552 4.660 0.000 0.000 0.264 388 W C 1.243 177.687 176.519 -0.125 0.000 1.229 388 W CA 1.465 58.697 57.345 -0.188 0.000 1.208 388 W CB -2.215 27.214 29.460 -0.051 0.000 1.127 388 W HN 0.820 nan 8.180 nan 0.000 0.588 389 T N -0.785 113.212 114.554 -0.927 0.000 2.833 389 T HA -0.249 4.101 4.350 0.000 0.000 0.269 389 T C 1.233 175.731 174.700 -0.336 0.000 1.054 389 T CA 1.750 63.346 62.100 -0.839 0.000 1.135 389 T CB -0.635 67.729 68.868 -0.840 0.000 0.869 389 T HN -0.013 nan 8.240 nan 0.000 0.466 390 D N 1.531 121.779 120.400 -0.253 0.000 2.144 390 D HA 0.090 4.730 4.640 0.000 0.000 0.200 390 D C 0.980 177.208 176.300 -0.120 0.000 0.978 390 D CA 0.436 54.346 54.000 -0.150 0.000 0.833 390 D CB -0.404 40.331 40.800 -0.108 0.000 0.961 390 D HN 0.472 nan 8.370 nan 0.000 0.470 391 I N 1.626 122.109 120.570 -0.145 0.000 2.692 391 I HA -0.055 4.115 4.170 0.000 0.000 0.284 391 I C 1.035 177.119 176.117 -0.056 0.000 1.159 391 I CA -0.367 60.859 61.300 -0.123 0.000 1.423 391 I CB 0.455 38.341 38.000 -0.191 0.000 1.380 391 I HN -0.169 nan 8.210 nan 0.000 0.580 392 E N 4.166 124.338 120.200 -0.046 0.000 2.409 392 E HA 0.124 4.474 4.350 0.000 0.000 0.257 392 E C 0.758 177.350 176.600 -0.012 0.000 1.150 392 E CA 0.599 56.985 56.400 -0.023 0.000 0.942 392 E CB 1.071 30.759 29.700 -0.021 0.000 0.979 392 E HN 0.598 nan 8.360 nan 0.000 0.447 393 A N 2.842 125.662 122.820 -0.000 0.000 1.858 393 A HA -0.178 4.142 4.320 0.000 0.000 0.216 393 A C 1.292 178.874 177.584 -0.003 0.000 1.190 393 A CA 1.968 54.008 52.037 0.006 0.000 0.617 393 A CB -0.693 18.312 19.000 0.009 0.000 0.827 393 A HN 0.754 nan 8.150 nan 0.000 0.443 394 D N -0.697 119.700 120.400 -0.005 0.000 2.325 394 D HA 0.059 4.699 4.640 0.000 0.000 0.225 394 D C 0.756 177.050 176.300 -0.009 0.000 1.096 394 D CA 0.319 54.316 54.000 -0.006 0.000 0.844 394 D CB -0.246 40.552 40.800 -0.003 0.000 0.925 394 D HN 0.610 nan 8.370 nan 0.000 0.513 395 E N -0.426 119.765 120.200 -0.016 0.000 2.481 395 E HA 0.126 4.476 4.350 0.000 0.000 0.198 395 E C -0.154 176.428 176.600 -0.029 0.000 1.027 395 E CA -0.380 56.008 56.400 -0.020 0.000 0.900 395 E CB 0.648 30.333 29.700 -0.025 0.000 0.993 395 E HN 0.120 nan 8.360 nan 0.000 0.482 396 L N 1.683 122.888 121.223 -0.030 0.000 2.264 396 L HA 0.324 4.664 4.340 0.000 0.000 0.289 396 L C -0.738 176.125 176.870 -0.013 0.000 1.044 396 L CA -0.265 54.553 54.840 -0.036 0.000 0.807 396 L CB 0.895 42.928 42.059 -0.044 0.000 1.192 396 L HN -0.275 nan 8.230 nan 0.000 0.425 397 K N 4.447 124.848 120.400 0.003 0.000 2.413 397 K HA 0.367 4.687 4.320 0.000 0.000 0.257 397 K C -0.748 175.869 176.600 0.030 0.000 0.946 397 K CA -0.605 55.691 56.287 0.015 0.000 0.823 397 K CB 0.977 33.489 32.500 0.021 0.000 1.109 397 K HN 0.686 nan 8.250 nan 0.000 0.427 398 E N 4.673 124.885 120.200 0.019 0.000 2.343 398 E HA 0.253 4.603 4.350 0.000 0.000 0.269 398 E C -2.460 174.156 176.600 0.026 0.000 1.047 398 E CA -2.200 54.215 56.400 0.024 0.000 0.874 398 E CB 0.437 30.137 29.700 -0.000 0.000 1.033 398 E HN 0.310 nan 8.360 nan 0.000 0.409 399 P HA 0.003 nan 4.420 nan 0.000 0.261 399 P C -0.618 176.687 177.300 0.008 0.000 1.203 399 P CA 0.049 63.163 63.100 0.024 0.000 0.767 399 P CB 0.138 31.851 31.700 0.021 0.000 0.785 400 D N 3.477 123.885 120.400 0.012 0.000 2.443 400 D HA -0.091 4.549 4.640 0.000 0.000 0.234 400 D C -0.143 176.160 176.300 0.005 0.000 1.172 400 D CA 0.248 54.255 54.000 0.012 0.000 0.878 400 D CB 0.308 41.120 40.800 0.019 0.000 1.204 400 D HN 0.234 nan 8.370 nan 0.000 0.453 401 L N 1.116 122.346 121.223 0.012 0.000 2.360 401 L HA 0.312 4.652 4.340 0.000 0.000 0.276 401 L C 0.749 177.661 176.870 0.069 0.000 1.121 401 L CA -0.168 54.677 54.840 0.009 0.000 0.845 401 L CB 0.568 42.639 42.059 0.019 0.000 1.143 401 L HN 0.642 nan 8.230 nan 0.000 0.452 402 T N -1.062 113.533 114.554 0.068 0.000 2.900 402 T HA 0.414 4.764 4.350 0.000 0.000 0.295 402 T C 1.154 175.993 174.700 0.231 0.000 1.044 402 T CA -0.854 61.313 62.100 0.111 0.000 0.995 402 T CB 1.611 70.505 68.868 0.043 0.000 1.072 402 T HN 0.320 nan 8.240 nan 0.000 0.473 403 I N 0.727 121.407 120.570 0.183 0.000 2.317 403 I HA -0.343 3.827 4.170 0.000 0.000 0.252 403 I C 2.499 178.710 176.117 0.158 0.000 1.018 403 I CA 2.124 63.497 61.300 0.121 0.000 1.330 403 I CB -0.850 37.126 38.000 -0.040 0.000 1.014 403 I HN 0.856 nan 8.210 nan 0.000 0.439 404 K N 0.436 120.888 120.400 0.087 0.000 2.032 404 K HA -0.245 4.076 4.320 0.000 0.000 0.209 404 K C 1.778 178.399 176.600 0.035 0.000 1.048 404 K CA 2.080 58.392 56.287 0.042 0.000 0.927 404 K CB -0.140 32.369 32.500 0.014 0.000 0.712 404 K HN 0.357 nan 8.250 nan 0.000 0.441 405 D N 0.177 120.571 120.400 -0.009 0.000 2.078 405 D HA -0.151 4.489 4.640 0.000 0.000 0.193 405 D C 1.845 178.082 176.300 -0.106 0.000 0.990 405 D CA 1.346 55.271 54.000 -0.126 0.000 0.827 405 D CB -0.571 40.051 40.800 -0.295 0.000 0.975 405 D HN 0.195 nan 8.370 nan 0.000 0.451 406 F N 1.231 121.179 119.950 -0.003 0.000 2.087 406 F HA -0.201 4.326 4.527 0.000 0.000 0.299 406 F C 2.540 178.343 175.800 0.005 0.000 1.100 406 F CA 0.734 58.749 58.000 0.025 0.000 1.226 406 F CB -0.920 38.097 39.000 0.028 0.000 0.983 406 F HN -0.057 nan 8.300 nan 0.000 0.479 407 L N -0.103 121.227 121.223 0.178 0.000 1.997 407 L HA -0.312 4.028 4.340 0.000 0.000 0.216 407 L C 2.506 179.413 176.870 0.060 0.000 1.074 407 L CA 1.931 56.816 54.840 0.075 0.000 0.763 407 L CB -0.821 41.262 42.059 0.039 0.000 0.890 407 L HN 0.126 nan 8.230 nan 0.000 0.434 408 K N -0.284 120.143 120.400 0.045 0.000 2.097 408 K HA -0.115 4.205 4.320 0.000 0.000 0.205 408 K C 2.156 178.779 176.600 0.040 0.000 1.050 408 K CA 1.116 57.421 56.287 0.030 0.000 0.938 408 K CB -0.085 32.420 32.500 0.009 0.000 0.718 408 K HN 0.306 nan 8.250 nan 0.000 0.442 409 A N 0.989 123.836 122.820 0.045 0.000 1.898 409 A HA -0.137 4.183 4.320 0.000 0.000 0.216 409 A C 2.031 179.670 177.584 0.093 0.000 1.181 409 A CA 1.275 53.346 52.037 0.056 0.000 0.620 409 A CB -0.543 18.485 19.000 0.048 0.000 0.819 409 A HN 0.272 nan 8.150 nan 0.000 0.442 410 I N -0.278 120.356 120.570 0.107 0.000 2.091 410 I HA -0.356 3.814 4.170 0.000 0.000 0.239 410 I C 2.530 178.718 176.117 0.119 0.000 1.061 410 I CA 1.952 63.309 61.300 0.096 0.000 1.317 410 I CB -0.359 37.674 38.000 0.055 0.000 1.031 410 I HN 0.332 nan 8.210 nan 0.000 0.401 411 K N 0.770 121.224 120.400 0.090 0.000 1.988 411 K HA -0.251 4.069 4.320 0.000 0.000 0.221 411 K C 2.201 178.855 176.600 0.090 0.000 1.053 411 K CA 2.530 58.867 56.287 0.083 0.000 0.959 411 K CB -0.580 31.954 32.500 0.056 0.000 0.728 411 K HN 0.409 nan 8.250 nan 0.000 0.447 412 S N 0.536 116.279 115.700 0.073 0.000 2.389 412 S HA -0.179 4.291 4.470 0.000 0.000 0.231 412 S C 1.353 176.001 174.600 0.081 0.000 1.052 412 S CA 1.734 59.972 58.200 0.064 0.000 1.053 412 S CB -1.135 62.093 63.200 0.048 0.000 0.886 412 S HN 0.536 nan 8.310 nan 0.000 0.456 413 T N -0.182 114.441 114.554 0.115 0.000 2.929 413 T HA 0.732 5.082 4.350 0.000 0.000 0.284 413 T C -0.550 174.274 174.700 0.206 0.000 1.014 413 T CA -1.095 61.089 62.100 0.141 0.000 1.051 413 T CB 1.760 70.722 68.868 0.157 0.000 1.028 413 T HN 0.321 nan 8.240 nan 0.000 0.485 414 R N 1.441 122.024 120.500 0.138 0.000 2.673 414 R HA 0.528 4.868 4.340 0.000 0.000 0.281 414 R C -2.775 173.427 176.300 -0.163 0.000 0.991 414 R CA -2.058 54.072 56.100 0.051 0.000 0.896 414 R CB 1.825 32.142 30.300 0.029 0.000 1.201 414 R HN 0.566 nan 8.270 nan 0.000 0.457 415 P HA 0.014 nan 4.420 nan 0.000 0.271 415 P C 0.256 177.382 177.300 -0.291 0.000 1.220 415 P CA -0.016 62.640 63.100 -0.740 0.000 0.768 415 P CB 0.915 31.894 31.700 -1.202 0.000 0.848 416 T N 1.516 115.968 114.554 -0.170 0.000 2.572 416 T HA -0.157 4.193 4.350 0.000 0.000 0.258 416 T C 1.031 175.700 174.700 -0.052 0.000 1.154 416 T CA 1.292 63.350 62.100 -0.069 0.000 1.157 416 T CB -0.482 68.369 68.868 -0.028 0.000 0.856 416 T HN 0.280 nan 8.240 nan 0.000 0.443 417 V N 3.557 123.439 119.914 -0.053 0.000 2.427 417 V HA 0.374 4.494 4.120 0.000 0.000 0.286 417 V C 0.110 176.194 176.094 -0.018 0.000 1.034 417 V CA -1.126 61.170 62.300 -0.007 0.000 0.893 417 V CB 1.529 33.368 31.823 0.027 0.000 0.982 417 V HN 0.584 nan 8.190 nan 0.000 0.452 418 N N 3.261 121.963 118.700 0.003 0.000 2.476 418 N HA 0.128 4.868 4.740 0.000 0.000 0.275 418 N C 0.696 176.211 175.510 0.009 0.000 1.190 418 N CA -0.682 52.366 53.050 -0.003 0.000 0.977 418 N CB 0.864 39.349 38.487 -0.002 0.000 1.200 418 N HN 0.714 nan 8.380 nan 0.000 0.515 419 E N -0.817 119.385 120.200 0.003 0.000 2.401 419 E HA -0.239 4.111 4.350 0.000 0.000 0.199 419 E C 0.275 176.872 176.600 -0.005 0.000 1.023 419 E CA 0.777 57.182 56.400 0.008 0.000 0.859 419 E CB 0.077 29.782 29.700 0.008 0.000 0.780 419 E HN 0.626 nan 8.360 nan 0.000 0.523 420 D N 0.856 121.245 120.400 -0.017 0.000 2.091 420 D HA -0.182 4.458 4.640 0.000 0.000 0.199 420 D C 1.580 177.836 176.300 -0.074 0.000 0.980 420 D CA 1.520 55.490 54.000 -0.050 0.000 0.831 420 D CB -0.302 40.469 40.800 -0.049 0.000 0.987 420 D HN 0.211 nan 8.370 nan 0.000 0.460 421 D N -0.503 119.885 120.400 -0.020 0.000 2.103 421 D HA -0.195 4.445 4.640 0.000 0.000 0.190 421 D C 2.328 178.660 176.300 0.052 0.000 0.997 421 D CA 1.348 55.366 54.000 0.031 0.000 0.833 421 D CB -0.371 40.508 40.800 0.130 0.000 0.961 421 D HN 0.199 nan 8.370 nan 0.000 0.447 422 L N -0.064 121.205 121.223 0.077 0.000 2.089 422 L HA -0.212 4.128 4.340 0.000 0.000 0.213 422 L C 2.140 179.058 176.870 0.079 0.000 1.079 422 L CA 1.344 56.252 54.840 0.113 0.000 0.758 422 L CB -0.192 41.922 42.059 0.091 0.000 0.891 422 L HN 0.257 nan 8.230 nan 0.000 0.433 423 L N -1.033 120.191 121.223 0.003 0.000 2.007 423 L HA -0.189 4.151 4.340 0.000 0.000 0.205 423 L C 2.586 179.412 176.870 -0.074 0.000 1.073 423 L CA 1.394 56.215 54.840 -0.031 0.000 0.744 423 L CB -0.617 41.407 42.059 -0.057 0.000 0.898 423 L HN 0.154 nan 8.230 nan 0.000 0.435 424 K N -0.296 119.964 120.400 -0.234 0.000 2.127 424 K HA -0.241 4.079 4.320 0.000 0.000 0.208 424 K C 2.231 178.778 176.600 -0.088 0.000 1.047 424 K CA 1.348 57.349 56.287 -0.476 0.000 0.927 424 K CB -0.106 31.566 32.500 -1.380 0.000 0.716 424 K HN 0.312 nan 8.250 nan 0.000 0.450 425 Q N 0.816 120.729 119.800 0.189 0.000 1.990 425 Q HA -0.173 4.168 4.340 0.000 0.000 0.200 425 Q C 2.041 178.183 176.000 0.236 0.000 0.980 425 Q CA 1.480 57.559 55.803 0.461 0.000 0.832 425 Q CB -0.318 28.712 28.738 0.488 0.000 0.897 425 Q HN 0.397 nan 8.270 nan 0.000 0.427 426 E N 0.511 120.767 120.200 0.092 0.000 2.114 426 E HA -0.281 4.069 4.350 0.000 0.000 0.199 426 E C 2.021 178.640 176.600 0.031 0.000 1.008 426 E CA 1.694 58.101 56.400 0.012 0.000 0.810 426 E CB 0.023 29.733 29.700 0.015 0.000 0.739 426 E HN 0.189 nan 8.360 nan 0.000 0.456 427 Q N 0.167 119.998 119.800 0.051 0.000 1.948 427 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 427 Q C 1.867 177.923 176.000 0.093 0.000 0.992 427 Q CA 1.968 57.796 55.803 0.041 0.000 0.849 427 Q CB -0.772 27.981 28.738 0.026 0.000 0.918 427 Q HN 0.353 nan 8.270 nan 0.000 0.421 428 F N 0.714 120.726 119.950 0.103 0.000 2.111 428 F HA -0.325 4.202 4.527 0.000 0.000 0.300 428 F C 1.948 177.762 175.800 0.025 0.000 1.088 428 F CA 2.343 60.446 58.000 0.170 0.000 1.243 428 F CB -0.736 38.381 39.000 0.196 0.000 0.996 428 F HN 0.173 nan 8.300 nan 0.000 0.483 429 T N 0.621 115.260 114.554 0.142 0.000 2.652 429 T HA -0.235 4.115 4.350 0.000 0.000 0.267 429 T C 2.033 176.677 174.700 -0.094 0.000 1.039 429 T CA 1.917 64.044 62.100 0.045 0.000 1.153 429 T CB -0.331 68.550 68.868 0.022 0.000 0.863 429 T HN 0.328 nan 8.240 nan 0.000 0.428 430 R N 0.725 121.159 120.500 -0.111 0.000 2.090 430 R HA -0.039 4.301 4.340 0.000 0.000 0.228 430 R C 2.179 178.312 176.300 -0.278 0.000 1.110 430 R CA 1.310 57.322 56.100 -0.147 0.000 0.973 430 R CB -0.230 30.005 30.300 -0.108 0.000 0.869 430 R HN 0.355 nan 8.270 nan 0.000 0.440 431 D N -0.364 119.775 120.400 -0.434 0.000 2.183 431 D HA -0.087 4.553 4.640 0.000 0.000 0.203 431 D C 0.711 176.274 176.300 -1.227 0.000 0.969 431 D CA 1.256 54.745 54.000 -0.852 0.000 0.842 431 D CB 0.157 40.317 40.800 -1.067 0.000 0.957 431 D HN 0.187 nan 8.370 nan 0.000 0.484 432 F N -1.078 118.557 119.950 -0.524 0.000 2.825 432 F HA 0.358 4.885 4.527 0.000 0.000 0.322 432 F C 1.964 177.524 175.800 -0.400 0.000 1.127 432 F CA -0.546 57.123 58.000 -0.551 0.000 1.164 432 F CB 0.152 38.592 39.000 -0.935 0.000 1.101 432 F HN -0.163 nan 8.300 nan 0.000 0.529 433 G N 0.175 108.863 108.800 -0.187 0.000 2.628 433 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 433 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 433 G C 0.794 175.731 174.900 0.062 0.000 1.240 433 G CA 1.045 46.137 45.100 -0.013 0.000 0.792 433 G HN 0.177 nan 8.290 nan 0.000 0.593 434 Q N -0.423 119.392 119.800 0.024 0.000 2.413 434 Q HA 0.553 4.894 4.340 0.000 0.000 0.276 434 Q C -0.422 175.600 176.000 0.036 0.000 1.099 434 Q CA -0.379 55.456 55.803 0.053 0.000 0.814 434 Q CB 2.417 31.191 28.738 0.060 0.000 1.379 434 Q HN 0.647 nan 8.270 nan 0.000 0.436 435 E N -0.593 119.644 120.200 0.062 0.000 8.943 435 E HA -0.090 4.260 4.350 0.000 0.000 0.507 435 E C 0.284 176.930 176.600 0.076 0.000 1.371 435 E CA 0.235 56.670 56.400 0.059 0.000 2.442 435 E CB -0.922 28.797 29.700 0.032 0.000 1.008 435 E HN 0.919 nan 8.360 nan 0.000 0.263 436 G N 0.945 109.790 108.800 0.074 0.000 2.565 436 G HA2 -0.345 3.615 3.960 0.000 0.000 0.295 436 G HA3 -0.345 3.615 3.960 0.000 0.000 0.295 436 G C -0.131 174.831 174.900 0.103 0.000 1.165 436 G CA 0.661 45.811 45.100 0.084 0.000 0.977 436 G HN 0.733 nan 8.290 nan 0.000 0.546 437 N N 0.000 118.775 118.700 0.125 0.000 1.763 437 N HA 0.000 4.740 4.740 0.000 0.000 0.220 437 N CA 0.000 53.163 53.050 0.188 0.000 0.885 437 N CB 0.000 38.692 38.487 0.342 0.000 1.341 437 N HN 0.000 nan 8.380 nan 0.000 0.667