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 2vrs_1_C DATA FIRST_RESID 117 DATA SEQUENCE LQTTVDGNST AISNLKSDIS SNGLAITDLQ DRVKSLESTA SHGLSFSPPL DATA SEQUENCE SVADGVVSLD MDPYFCSQRV SLTSYSAEAQ LMQFRWMARG TNGSSDTIDM DATA SEQUENCE TVNAHCHGRR TDYMMSSTGN LTVTSNVVLL TFDLSDITHI PSDLARLVPS DATA SEQUENCE AGFQAASFPV DVSFTRDSAT HAYQAYGVYS SSRVFTITFP TGGDGTANIR DATA SEQUENCE SLTVRTGIDT 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.870 176.870 0.000 0.000 1.165 117 L CA 0.000 54.840 54.840 0.000 0.000 0.813 117 L CB 0.000 42.059 42.059 0.000 0.000 0.961 118 Q N 0.248 120.048 119.800 0.000 0.000 2.096 118 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 118 Q C 1.872 177.873 176.000 0.000 0.000 0.982 118 Q CA 2.570 58.373 55.803 0.000 0.000 0.850 118 Q CB -0.839 27.899 28.738 0.000 0.000 0.901 118 Q HN 0.786 nan 8.270 nan 0.000 0.422 119 T N -1.829 112.725 114.554 0.000 0.000 2.821 119 T HA -0.082 4.268 4.350 0.000 0.000 0.267 119 T C 1.964 176.664 174.700 0.000 0.000 1.046 119 T CA 1.606 63.707 62.100 0.000 0.000 1.139 119 T CB -0.594 68.275 68.868 0.000 0.000 0.871 119 T HN 0.144 nan 8.240 nan 0.000 0.454 120 T N 2.333 116.887 114.554 0.000 0.000 2.622 120 T HA -0.101 4.249 4.350 0.000 0.000 0.266 120 T C 2.169 176.870 174.700 0.000 0.000 1.047 120 T CA 1.589 63.689 62.100 0.000 0.000 1.159 120 T CB -0.799 68.069 68.868 0.000 0.000 0.863 120 T HN 0.253 nan 8.240 nan 0.000 0.422 121 V N 1.622 121.537 119.914 0.000 0.000 2.332 121 V HA -0.198 3.922 4.120 0.000 0.000 0.248 121 V C 2.309 178.404 176.094 0.000 0.000 1.055 121 V CA 2.141 64.441 62.300 0.000 0.000 1.038 121 V CB -0.678 31.145 31.823 0.000 0.000 0.651 121 V HN 0.518 nan 8.190 nan 0.000 0.450 122 D N 0.015 120.415 120.400 0.000 0.000 2.149 122 D HA -0.051 4.589 4.640 0.000 0.000 0.201 122 D C 2.198 178.499 176.300 0.000 0.000 0.972 122 D CA 1.225 55.225 54.000 0.000 0.000 0.835 122 D CB -0.278 40.522 40.800 0.000 0.000 0.966 122 D HN 0.342 nan 8.370 nan 0.000 0.476 123 G N -0.039 108.761 108.800 0.000 0.000 2.402 123 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 123 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 123 G C 1.687 176.588 174.900 0.000 0.000 1.162 123 G CA 0.485 45.585 45.100 0.000 0.000 0.777 123 G HN 0.178 nan 8.290 nan 0.000 0.539 124 N N 0.719 119.419 118.700 0.000 0.000 2.166 124 N HA -0.105 4.635 4.740 0.000 0.000 0.186 124 N C 2.407 177.917 175.510 0.000 0.000 1.019 124 N CA 1.305 54.356 53.050 0.000 0.000 0.856 124 N CB -0.464 38.024 38.487 0.000 0.000 0.993 124 N HN 0.279 nan 8.380 nan 0.000 0.426 125 S N -0.068 115.633 115.700 0.000 0.000 2.370 125 S HA -0.120 4.350 4.470 0.000 0.000 0.226 125 S C 1.817 176.418 174.600 0.000 0.000 1.033 125 S CA 1.810 60.010 58.200 0.000 0.000 1.011 125 S CB -0.479 62.721 63.200 0.000 0.000 0.852 125 S HN 0.382 nan 8.310 nan 0.000 0.457 126 T N 2.145 116.699 114.554 0.000 0.000 2.684 126 T HA -0.034 4.316 4.350 0.000 0.000 0.267 126 T C 2.082 176.782 174.700 0.001 0.000 1.036 126 T CA 1.400 63.501 62.100 0.000 0.000 1.148 126 T CB -0.816 68.052 68.868 0.000 0.000 0.863 126 T HN 0.544 nan 8.240 nan 0.000 0.436 127 A N 1.218 124.038 122.820 0.001 0.000 1.883 127 A HA -0.071 4.249 4.320 0.000 0.000 0.217 127 A C 2.302 179.886 177.584 0.001 0.000 1.186 127 A CA 1.424 53.462 52.037 0.001 0.000 0.624 127 A CB -0.899 18.101 19.000 0.001 0.000 0.822 127 A HN 0.521 nan 8.150 nan 0.000 0.444 128 I N 0.047 120.617 120.570 0.001 0.000 2.208 128 I HA -0.274 3.896 4.170 0.000 0.000 0.245 128 I C 2.671 178.789 176.117 0.001 0.000 1.097 128 I CA 1.614 62.914 61.300 0.001 0.000 1.363 128 I CB -0.258 37.742 38.000 0.001 0.000 1.051 128 I HN 0.245 nan 8.210 nan 0.000 0.413 129 S N 0.731 116.432 115.700 0.001 0.000 2.382 129 S HA -0.149 4.321 4.470 0.000 0.000 0.228 129 S C 1.745 176.346 174.600 0.001 0.000 1.027 129 S CA 1.255 59.456 58.200 0.001 0.000 0.991 129 S CB -0.395 62.806 63.200 0.001 0.000 0.823 129 S HN 0.452 nan 8.310 nan 0.000 0.469 130 N N 1.693 120.393 118.700 0.001 0.000 2.188 130 N HA 0.051 4.791 4.740 0.000 0.000 0.184 130 N C 1.644 177.155 175.510 0.001 0.000 1.018 130 N CA 0.784 53.834 53.050 0.001 0.000 0.858 130 N CB -0.528 37.960 38.487 0.001 0.000 0.989 130 N HN 0.353 nan 8.380 nan 0.000 0.426 131 L N 1.044 122.267 121.223 0.001 0.000 2.046 131 L HA -0.118 4.222 4.340 0.000 0.000 0.208 131 L C 2.309 179.180 176.870 0.001 0.000 1.077 131 L CA 1.111 55.952 54.840 0.001 0.000 0.747 131 L CB -0.355 41.704 42.059 0.001 0.000 0.896 131 L HN 0.115 nan 8.230 nan 0.000 0.432 132 K N -0.345 120.055 120.400 0.001 0.000 2.074 132 K HA -0.239 4.081 4.320 0.000 0.000 0.209 132 K C 2.453 179.053 176.600 0.001 0.000 1.048 132 K CA 1.896 58.183 56.287 0.001 0.000 0.926 132 K CB -0.208 32.293 32.500 0.001 0.000 0.713 132 K HN 0.165 nan 8.250 nan 0.000 0.444 133 S N 0.907 116.607 115.700 0.001 0.000 2.368 133 S HA -0.168 4.302 4.470 0.000 0.000 0.225 133 S C 1.454 176.055 174.600 0.001 0.000 1.030 133 S CA 1.657 59.858 58.200 0.001 0.000 0.999 133 S CB -0.231 62.970 63.200 0.001 0.000 0.844 133 S HN 0.215 nan 8.310 nan 0.000 0.459 134 D N 1.158 121.558 120.400 0.001 0.000 2.117 134 D HA -0.018 4.622 4.640 0.000 0.000 0.197 134 D C 1.886 178.187 176.300 0.001 0.000 0.987 134 D CA 1.080 55.080 54.000 0.001 0.000 0.829 134 D CB -0.388 40.412 40.800 0.001 0.000 0.961 134 D HN 0.474 nan 8.370 nan 0.000 0.460 135 I N 0.751 121.322 120.570 0.001 0.000 2.226 135 I HA -0.245 3.925 4.170 0.000 0.000 0.245 135 I C 2.304 178.422 176.117 0.001 0.000 1.100 135 I CA 0.825 62.126 61.300 0.001 0.000 1.374 135 I CB -0.098 37.902 38.000 0.001 0.000 1.057 135 I HN -0.104 nan 8.210 nan 0.000 0.413 136 S N 0.156 115.857 115.700 0.001 0.000 2.368 136 S HA -0.162 4.308 4.470 0.000 0.000 0.225 136 S C 2.202 176.803 174.600 0.001 0.000 1.030 136 S CA 1.557 59.758 58.200 0.001 0.000 0.999 136 S CB -0.241 62.959 63.200 0.001 0.000 0.844 136 S HN 0.362 nan 8.310 nan 0.000 0.459 137 S N 2.290 117.990 115.700 0.001 0.000 2.370 137 S HA -0.104 4.366 4.470 0.000 0.000 0.226 137 S C 1.811 176.412 174.600 0.002 0.000 1.033 137 S CA 1.109 59.309 58.200 0.002 0.000 1.011 137 S CB -0.501 62.700 63.200 0.001 0.000 0.852 137 S HN 0.451 nan 8.310 nan 0.000 0.457 138 N N 1.364 120.065 118.700 0.002 0.000 2.120 138 N HA -0.049 4.691 4.740 0.000 0.000 0.188 138 N C 1.901 177.412 175.510 0.002 0.000 1.024 138 N CA 1.242 54.293 53.050 0.002 0.000 0.852 138 N CB -1.048 37.440 38.487 0.002 0.000 1.003 138 N HN 0.464 nan 8.380 nan 0.000 0.424 139 G N 1.335 110.136 108.800 0.002 0.000 2.446 139 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 139 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 139 G C 1.662 176.563 174.900 0.002 0.000 1.168 139 G CA 0.563 45.664 45.100 0.002 0.000 0.771 139 G HN 0.253 nan 8.290 nan 0.000 0.551 140 L N 0.606 121.830 121.223 0.002 0.000 2.056 140 L HA -0.002 4.338 4.340 0.000 0.000 0.207 140 L C 3.398 180.269 176.870 0.002 0.000 1.078 140 L CA 0.969 55.810 54.840 0.002 0.000 0.749 140 L CB -0.362 41.698 42.059 0.002 0.000 0.901 140 L HN 0.301 nan 8.230 nan 0.000 0.433 141 A N 0.104 122.925 122.820 0.002 0.000 1.933 141 A HA -0.159 4.161 4.320 0.000 0.000 0.218 141 A C 2.226 179.812 177.584 0.003 0.000 1.175 141 A CA 1.379 53.418 52.037 0.003 0.000 0.628 141 A CB -0.614 18.388 19.000 0.003 0.000 0.814 141 A HN 0.349 nan 8.150 nan 0.000 0.444 142 I N -0.432 120.140 120.570 0.003 0.000 2.179 142 I HA -0.223 3.947 4.170 0.000 0.000 0.242 142 I C 2.581 178.701 176.117 0.004 0.000 1.088 142 I CA 1.768 63.071 61.300 0.004 0.000 1.357 142 I CB -0.530 37.472 38.000 0.003 0.000 1.051 142 I HN 0.265 nan 8.210 nan 0.000 0.409 143 T N -0.344 114.212 114.554 0.003 0.000 2.746 143 T HA -0.253 4.097 4.350 0.000 0.000 0.267 143 T C 1.525 176.227 174.700 0.003 0.000 1.039 143 T CA 1.935 64.037 62.100 0.003 0.000 1.142 143 T CB -0.452 68.418 68.868 0.002 0.000 0.866 143 T HN 0.451 nan 8.240 nan 0.000 0.444 144 D N 0.903 121.305 120.400 0.003 0.000 2.104 144 D HA -0.094 4.546 4.640 0.000 0.000 0.194 144 D C 2.033 178.336 176.300 0.005 0.000 0.994 144 D CA 0.980 54.982 54.000 0.003 0.000 0.830 144 D CB -0.363 40.439 40.800 0.003 0.000 0.959 144 D HN 0.289 nan 8.370 nan 0.000 0.452 145 L N -0.209 121.017 121.223 0.005 0.000 2.042 145 L HA -0.210 4.130 4.340 0.000 0.000 0.210 145 L C 2.760 179.635 176.870 0.008 0.000 1.076 145 L CA 1.366 56.210 54.840 0.007 0.000 0.749 145 L CB -0.492 41.571 42.059 0.007 0.000 0.893 145 L HN 0.207 nan 8.230 nan 0.000 0.432 146 Q N -0.420 119.384 119.800 0.007 0.000 2.084 146 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 146 Q C 1.854 177.858 176.000 0.007 0.000 0.978 146 Q CA 1.606 57.413 55.803 0.007 0.000 0.844 146 Q CB -0.080 28.661 28.738 0.006 0.000 0.898 146 Q HN 0.468 nan 8.270 nan 0.000 0.426 147 D N 0.211 120.614 120.400 0.005 0.000 2.097 147 D HA -0.122 4.518 4.640 0.000 0.000 0.195 147 D C 1.873 178.176 176.300 0.004 0.000 0.989 147 D CA 1.088 55.091 54.000 0.004 0.000 0.827 147 D CB -0.085 40.717 40.800 0.002 0.000 0.966 147 D HN 0.156 nan 8.370 nan 0.000 0.456 148 R N 0.186 120.689 120.500 0.006 0.000 2.081 148 R HA -0.054 4.286 4.340 0.000 0.000 0.235 148 R C 2.360 178.667 176.300 0.012 0.000 1.131 148 R CA 0.642 56.747 56.100 0.007 0.000 0.960 148 R CB -0.299 30.006 30.300 0.008 0.000 0.856 148 R HN 0.079 nan 8.270 nan 0.000 0.436 149 V N 1.128 121.050 119.914 0.015 0.000 2.548 149 V HA -0.196 3.924 4.120 0.000 0.000 0.249 149 V C 2.175 178.283 176.094 0.023 0.000 1.055 149 V CA 1.506 63.819 62.300 0.023 0.000 1.065 149 V CB -0.310 31.526 31.823 0.021 0.000 0.681 149 V HN 0.179 nan 8.190 nan 0.000 0.462 150 K N 0.736 121.145 120.400 0.014 0.000 2.026 150 K HA -0.166 4.154 4.320 0.000 0.000 0.208 150 K C 2.469 179.072 176.600 0.005 0.000 1.048 150 K CA 1.979 58.273 56.287 0.011 0.000 0.929 150 K CB -0.756 31.748 32.500 0.006 0.000 0.713 150 K HN 0.349 nan 8.250 nan 0.000 0.439 151 S N -0.227 115.473 115.700 -0.000 0.000 2.368 151 S HA -0.073 4.397 4.470 0.000 0.000 0.225 151 S C 1.864 176.450 174.600 -0.023 0.000 1.030 151 S CA 1.297 59.489 58.200 -0.012 0.000 0.999 151 S CB -0.303 62.891 63.200 -0.010 0.000 0.844 151 S HN 0.374 nan 8.310 nan 0.000 0.459 152 L N 0.830 122.052 121.223 -0.002 0.000 2.093 152 L HA -0.032 4.308 4.340 0.000 0.000 0.208 152 L C 2.584 179.467 176.870 0.022 0.000 1.085 152 L CA 1.389 56.233 54.840 0.007 0.000 0.755 152 L CB -0.464 41.631 42.059 0.060 0.000 0.904 152 L HN 0.376 nan 8.230 nan 0.000 0.435 153 E N -0.460 119.771 120.200 0.052 0.000 2.338 153 E HA -0.151 4.199 4.350 0.000 0.000 0.197 153 E C 1.938 178.557 176.600 0.032 0.000 1.007 153 E CA 1.144 57.597 56.400 0.089 0.000 0.849 153 E CB 0.077 29.815 29.700 0.063 0.000 0.774 153 E HN 0.454 nan 8.360 nan 0.000 0.506 154 S N -0.305 115.374 115.700 -0.034 0.000 2.575 154 S HA 0.035 4.505 4.470 0.000 0.000 0.215 154 S C 0.689 175.212 174.600 -0.129 0.000 0.966 154 S CA -0.396 57.771 58.200 -0.055 0.000 0.911 154 S CB 0.158 63.335 63.200 -0.038 0.000 0.780 154 S HN -0.125 nan 8.310 nan 0.000 0.514 155 T N 3.028 117.413 114.554 -0.282 0.000 2.831 155 T HA 0.389 4.739 4.350 0.000 0.000 0.291 155 T C 1.551 176.072 174.700 -0.298 0.000 0.981 155 T CA 0.404 62.262 62.100 -0.404 0.000 1.174 155 T CB 0.915 69.281 68.868 -0.836 0.000 0.929 155 T HN 0.482 nan 8.240 nan 0.000 0.532 156 A N 3.887 126.616 122.820 -0.152 0.000 1.908 156 A HA -0.112 4.208 4.320 0.000 0.000 0.218 156 A C 2.485 180.043 177.584 -0.043 0.000 1.181 156 A CA 1.856 53.848 52.037 -0.076 0.000 0.627 156 A CB -0.879 18.090 19.000 -0.052 0.000 0.818 156 A HN 0.865 nan 8.150 nan 0.000 0.445 157 S N -0.426 115.252 115.700 -0.037 0.000 2.507 157 S HA -0.104 4.366 4.470 0.000 0.000 0.235 157 S C 0.642 175.317 174.600 0.126 0.000 0.988 157 S CA 0.120 58.340 58.200 0.032 0.000 0.944 157 S CB -0.909 62.321 63.200 0.050 0.000 0.762 157 S HN 0.687 nan 8.310 nan 0.000 0.526 158 H N 1.016 120.087 119.070 0.002 0.000 2.964 158 H HA 0.374 4.930 4.556 0.000 0.000 0.328 158 H C 1.582 176.907 175.328 -0.006 0.000 1.030 158 H CA 0.216 56.267 56.048 0.004 0.000 1.445 158 H CB 0.340 30.104 29.762 0.003 0.000 1.449 158 H HN 0.478 nan 8.280 nan 0.000 0.581 159 G N 3.053 111.914 108.800 0.102 0.000 2.179 159 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 159 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 159 G C 0.365 175.266 174.900 0.002 0.000 0.977 159 G CA -0.171 44.954 45.100 0.041 0.000 0.641 159 G HN 0.530 nan 8.290 nan 0.000 0.533 160 L N 1.500 122.716 121.223 -0.012 0.000 2.573 160 L HA 0.349 4.689 4.340 0.000 0.000 0.290 160 L C 1.208 177.984 176.870 -0.157 0.000 1.247 160 L CA 1.041 55.800 54.840 -0.136 0.000 0.876 160 L CB 0.502 42.467 42.059 -0.157 0.000 1.123 160 L HN 0.575 nan 8.230 nan 0.000 0.505 161 S N 1.546 117.052 115.700 -0.323 0.000 2.704 161 S HA 0.789 5.259 4.470 0.000 0.000 0.296 161 S C -0.983 173.299 174.600 -0.530 0.000 1.138 161 S CA -0.887 57.197 58.200 -0.194 0.000 0.875 161 S CB 1.897 65.064 63.200 -0.054 0.000 1.151 161 S HN 0.260 nan 8.310 nan 0.000 0.500 162 F N 1.332 121.288 119.950 0.010 0.000 2.547 162 F HA 0.599 5.126 4.527 -0.000 0.000 0.316 162 F C 0.459 176.265 175.800 0.009 0.000 1.121 162 F CA -0.491 57.515 58.000 0.010 0.000 0.911 162 F CB 2.429 41.435 39.000 0.011 0.000 1.179 162 F HN 0.789 nan 8.300 nan 0.000 0.443 163 S N 2.360 118.137 115.700 0.130 0.000 2.578 163 S HA 0.697 5.167 4.470 0.000 0.000 0.283 163 S C -2.977 171.678 174.600 0.091 0.000 1.195 163 S CA -1.830 56.419 58.200 0.082 0.000 1.050 163 S CB 1.444 64.666 63.200 0.037 0.000 1.012 163 S HN 0.216 nan 8.310 nan 0.000 0.511 164 P HA 0.160 nan 4.420 nan 0.000 0.266 164 P C -1.709 175.620 177.300 0.050 0.000 1.195 164 P CA -0.931 62.202 63.100 0.055 0.000 0.768 164 P CB -0.119 31.603 31.700 0.037 0.000 0.838 165 P HA 0.114 nan 4.420 nan 0.000 0.257 165 P C -0.331 177.003 177.300 0.058 0.000 1.325 165 P CA 0.315 63.445 63.100 0.051 0.000 0.850 165 P CB 0.342 32.072 31.700 0.051 0.000 1.324 166 L N 0.534 121.806 121.223 0.082 0.000 2.395 166 L HA 0.417 4.757 4.340 0.000 0.000 0.269 166 L C 0.811 177.729 176.870 0.079 0.000 1.133 166 L CA -0.168 54.725 54.840 0.089 0.000 0.812 166 L CB 0.873 43.044 42.059 0.187 0.000 1.125 166 L HN 0.042 nan 8.230 nan 0.000 0.452 167 S N 1.001 116.702 115.700 0.002 0.000 2.570 167 S HA 0.781 5.251 4.470 0.000 0.000 0.270 167 S C -1.091 173.444 174.600 -0.108 0.000 1.149 167 S CA -0.852 57.344 58.200 -0.006 0.000 0.837 167 S CB 1.944 65.147 63.200 0.005 0.000 1.124 167 S HN 0.221 nan 8.310 nan 0.000 0.465 168 V N 0.510 120.379 119.914 -0.076 0.000 2.604 168 V HA 0.938 5.058 4.120 0.000 0.000 0.305 168 V C -0.113 175.950 176.094 -0.051 0.000 1.043 168 V CA -0.450 61.778 62.300 -0.119 0.000 0.888 168 V CB 1.267 33.026 31.823 -0.108 0.000 0.995 168 V HN 1.450 nan 8.190 nan 0.000 0.429 169 A N 2.483 125.269 122.820 -0.057 0.000 2.446 169 A HA 0.703 5.023 4.320 0.000 0.000 0.282 169 A C -0.110 177.454 177.584 -0.033 0.000 1.102 169 A CA -0.215 51.803 52.037 -0.032 0.000 0.737 169 A CB 0.756 19.739 19.000 -0.028 0.000 1.212 169 A HN 1.137 nan 8.150 nan 0.000 0.434 170 D N 1.978 122.366 120.400 -0.021 0.000 2.723 170 D HA -0.111 4.529 4.640 0.000 0.000 0.236 170 D C 1.255 177.541 176.300 -0.024 0.000 1.138 170 D CA 2.754 56.743 54.000 -0.018 0.000 0.676 170 D CB -1.087 39.703 40.800 -0.017 0.000 1.069 170 D HN 2.284 nan 8.370 nan 0.000 0.430 171 G N -1.914 106.869 108.800 -0.028 0.000 2.189 171 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 171 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 171 G C 0.407 175.266 174.900 -0.068 0.000 0.975 171 G CA 0.380 45.459 45.100 -0.035 0.000 0.644 171 G HN 1.017 nan 8.290 nan 0.000 0.537 172 V N 1.369 121.234 119.914 -0.080 0.000 2.383 172 V HA 0.544 4.664 4.120 0.000 0.000 0.275 172 V C 0.672 176.669 176.094 -0.162 0.000 1.036 172 V CA -0.755 61.485 62.300 -0.100 0.000 0.889 172 V CB 1.713 33.495 31.823 -0.068 0.000 0.985 172 V HN 0.248 nan 8.190 nan 0.000 0.459 173 V N 4.526 124.301 119.914 -0.231 0.000 2.465 173 V HA 0.511 4.631 4.120 0.000 0.000 0.279 173 V C 0.350 176.322 176.094 -0.203 0.000 1.045 173 V CA 0.057 62.146 62.300 -0.352 0.000 0.938 173 V CB 1.511 32.952 31.823 -0.636 0.000 0.986 173 V HN 0.922 nan 8.190 nan 0.000 0.467 174 S N 3.735 119.338 115.700 -0.162 0.000 2.599 174 S HA 0.711 5.181 4.470 0.000 0.000 0.294 174 S C -0.892 173.677 174.600 -0.052 0.000 1.094 174 S CA -0.552 57.598 58.200 -0.084 0.000 0.931 174 S CB 1.931 65.096 63.200 -0.059 0.000 1.093 174 S HN 0.617 nan 8.310 nan 0.000 0.488 175 L N 2.693 123.903 121.223 -0.021 0.000 2.265 175 L HA 0.469 4.809 4.340 0.000 0.000 0.289 175 L C -0.989 175.889 176.870 0.014 0.000 1.033 175 L CA -0.167 54.678 54.840 0.009 0.000 0.814 175 L CB 0.532 42.604 42.059 0.021 0.000 1.203 175 L HN 0.450 nan 8.230 nan 0.000 0.423 176 D N 6.811 127.225 120.400 0.024 0.000 2.348 176 D HA 0.293 4.933 4.640 0.000 0.000 0.253 176 D C -0.354 175.976 176.300 0.050 0.000 1.161 176 D CA 0.566 54.583 54.000 0.029 0.000 0.876 176 D CB 1.081 41.897 40.800 0.028 0.000 1.160 176 D HN 0.547 nan 8.370 nan 0.000 0.459 177 M N 1.529 121.161 119.600 0.053 0.000 2.321 177 M HA 0.129 4.609 4.480 0.000 0.000 0.315 177 M C -0.407 175.949 176.300 0.093 0.000 1.052 177 M CA -1.074 54.275 55.300 0.083 0.000 0.936 177 M CB 2.255 34.890 32.600 0.059 0.000 1.639 177 M HN 0.065 nan 8.290 nan 0.000 0.433 178 D N 5.417 125.904 120.400 0.144 0.000 2.339 178 D HA 0.150 4.790 4.640 0.000 0.000 0.256 178 D C -1.606 174.793 176.300 0.165 0.000 1.214 178 D CA -1.836 52.261 54.000 0.162 0.000 0.877 178 D CB 1.119 42.031 40.800 0.186 0.000 1.111 178 D HN 0.272 nan 8.370 nan 0.000 0.478 179 P HA -0.141 nan 4.420 nan 0.000 0.230 179 P C 0.653 177.889 177.300 -0.106 0.000 1.158 179 P CA 0.800 63.879 63.100 -0.036 0.000 0.769 179 P CB -0.031 31.587 31.700 -0.135 0.000 0.807 180 Y N -2.485 117.866 120.300 0.084 0.000 2.544 180 Y HA 0.048 4.598 4.550 0.000 0.000 0.286 180 Y C 2.151 178.120 175.900 0.114 0.000 1.141 180 Y CA 0.589 58.704 58.100 0.024 0.000 1.299 180 Y CB -0.347 38.081 38.460 -0.054 0.000 1.030 180 Y HN -0.075 nan 8.280 nan 0.000 0.543 181 F N -0.692 119.334 119.950 0.128 0.000 2.549 181 F HA 0.256 4.783 4.527 -0.000 0.000 0.275 181 F C 0.687 176.560 175.800 0.122 0.000 0.990 181 F CA -0.549 57.515 58.000 0.108 0.000 1.274 181 F CB 0.277 39.315 39.000 0.062 0.000 1.064 181 F HN -0.041 nan 8.300 nan 0.000 0.715 182 C N -0.024 119.270 119.300 -0.009 0.000 3.318 182 C HA 0.878 5.338 4.460 0.000 0.000 0.322 182 C C -0.565 174.397 174.990 -0.047 0.000 1.398 182 C CA -0.281 58.634 59.018 -0.170 0.000 1.339 182 C CB 1.140 28.737 27.740 -0.239 0.000 1.668 182 C HN 0.664 nan 8.230 nan 0.000 0.462 183 S N 0.145 115.799 115.700 -0.077 0.000 2.636 183 S HA 0.769 5.239 4.470 0.000 0.000 0.268 183 S C -1.720 172.845 174.600 -0.058 0.000 1.159 183 S CA -0.549 57.618 58.200 -0.055 0.000 0.815 183 S CB 1.405 64.563 63.200 -0.070 0.000 1.130 183 S HN 1.715 nan 8.310 nan 0.000 0.471 184 Q N 0.057 119.830 119.800 -0.046 0.000 2.337 184 Q HA 0.728 5.068 4.340 0.000 0.000 0.266 184 Q C -1.097 174.875 176.000 -0.046 0.000 1.023 184 Q CA -0.659 55.118 55.803 -0.043 0.000 0.829 184 Q CB 1.540 30.260 28.738 -0.030 0.000 1.306 184 Q HN 0.652 nan 8.270 nan 0.000 0.449 185 R N 2.930 123.401 120.500 -0.048 0.000 2.629 185 R HA 0.378 4.718 4.340 0.000 0.000 0.277 185 R C -0.328 175.950 176.300 -0.037 0.000 1.637 185 R CA -0.092 55.981 56.100 -0.045 0.000 1.663 185 R CB 0.592 30.859 30.300 -0.055 0.000 1.228 185 R HN 0.673 nan 8.270 nan 0.000 0.632 186 V N -0.944 118.951 119.914 -0.031 0.000 0.558 186 V HA -0.408 3.712 4.120 0.000 0.000 0.092 186 V C 0.748 176.827 176.094 -0.024 0.000 2.022 186 V CA 2.180 64.466 62.300 -0.025 0.000 3.478 186 V CB -1.476 30.334 31.823 -0.022 0.000 0.770 186 V HN 0.734 nan 8.190 nan 0.000 0.801 187 S N 1.194 116.878 115.700 -0.028 0.000 2.687 187 S HA 0.725 5.195 4.470 0.000 0.000 0.283 187 S C -0.684 173.895 174.600 -0.035 0.000 1.170 187 S CA -0.346 57.838 58.200 -0.026 0.000 1.008 187 S CB 2.060 65.244 63.200 -0.026 0.000 1.026 187 S HN 0.987 nan 8.310 nan 0.000 0.541 188 L N 2.053 123.257 121.223 -0.031 0.000 2.418 188 L HA 0.518 4.858 4.340 0.000 0.000 0.274 188 L C 0.302 177.130 176.870 -0.070 0.000 1.135 188 L CA 1.058 55.873 54.840 -0.042 0.000 0.870 188 L CB 0.426 42.472 42.059 -0.022 0.000 1.154 188 L HN 1.027 nan 8.230 nan 0.000 0.462 189 T N 2.243 116.738 114.554 -0.098 0.000 2.693 189 T HA 0.629 4.979 4.350 0.000 0.000 0.278 189 T C 0.042 174.626 174.700 -0.193 0.000 0.994 189 T CA 0.078 62.100 62.100 -0.130 0.000 1.033 189 T CB 0.987 69.787 68.868 -0.113 0.000 1.342 189 T HN 0.832 nan 8.240 nan 0.000 0.538 190 S N 0.193 115.764 115.700 -0.214 0.000 2.625 190 S HA 0.383 4.853 4.470 0.000 0.000 0.258 190 S C 0.035 174.499 174.600 -0.227 0.000 1.256 190 S CA -0.530 57.517 58.200 -0.255 0.000 0.983 190 S CB -0.476 62.586 63.200 -0.229 0.000 1.032 190 S HN 0.804 nan 8.310 nan 0.000 0.572 191 Y N -0.341 119.859 120.300 -0.167 0.000 2.480 191 Y HA 0.440 4.990 4.550 -0.000 0.000 0.338 191 Y C 1.273 177.103 175.900 -0.116 0.000 1.220 191 Y CA -0.309 57.714 58.100 -0.128 0.000 1.430 191 Y CB 0.211 38.622 38.460 -0.080 0.000 1.311 191 Y HN 0.690 nan 8.280 nan 0.000 0.575 192 S N 1.203 116.920 115.700 0.029 0.000 2.502 192 S HA 0.434 4.904 4.470 0.000 0.000 0.215 192 S C 0.922 175.522 174.600 0.001 0.000 1.009 192 S CA -0.096 58.078 58.200 -0.043 0.000 0.908 192 S CB -0.383 62.777 63.200 -0.067 0.000 0.801 192 S HN 0.982 nan 8.310 nan 0.000 0.505 193 A N 2.308 125.103 122.820 -0.041 0.000 2.531 193 A HA 0.211 4.531 4.320 0.000 0.000 0.236 193 A C 0.330 177.900 177.584 -0.022 0.000 1.062 193 A CA -0.094 51.781 52.037 -0.269 0.000 0.760 193 A CB -0.124 18.242 19.000 -1.057 0.000 0.995 193 A HN 0.548 nan 8.150 nan 0.000 0.501 194 E N 0.966 121.147 120.200 -0.032 0.000 2.376 194 E HA 0.310 4.660 4.350 0.000 0.000 0.266 194 E C 0.650 177.304 176.600 0.089 0.000 1.009 194 E CA 0.196 56.633 56.400 0.060 0.000 0.902 194 E CB 0.649 30.377 29.700 0.047 0.000 0.972 194 E HN 0.763 nan 8.360 nan 0.000 0.439 195 A N 3.864 126.763 122.820 0.132 0.000 2.448 195 A HA 0.085 4.405 4.320 0.000 0.000 0.239 195 A C -0.018 177.624 177.584 0.096 0.000 1.080 195 A CA 0.185 52.277 52.037 0.091 0.000 0.779 195 A CB 0.458 19.539 19.000 0.134 0.000 1.026 195 A HN 0.652 nan 8.150 nan 0.000 0.499 196 Q N -0.917 118.931 119.800 0.079 0.000 2.379 196 Q HA 0.555 4.895 4.340 0.000 0.000 0.278 196 Q C -1.754 174.343 176.000 0.161 0.000 1.068 196 Q CA -0.803 55.066 55.803 0.111 0.000 0.816 196 Q CB 2.377 31.172 28.738 0.094 0.000 1.387 196 Q HN 0.550 nan 8.270 nan 0.000 0.413 197 L N 2.500 123.828 121.223 0.174 0.000 2.301 197 L HA 0.464 4.804 4.340 0.000 0.000 0.278 197 L C -1.225 175.736 176.870 0.151 0.000 1.022 197 L CA 0.046 54.999 54.840 0.188 0.000 0.854 197 L CB 0.945 43.095 42.059 0.152 0.000 1.226 197 L HN 0.655 nan 8.230 nan 0.000 0.429 198 M N 4.061 123.770 119.600 0.180 0.000 2.235 198 M HA 0.383 4.863 4.480 0.000 0.000 0.351 198 M C -0.483 175.922 176.300 0.174 0.000 1.178 198 M CA 0.150 55.589 55.300 0.232 0.000 1.143 198 M CB 0.955 33.777 32.600 0.369 0.000 1.530 198 M HN 0.505 nan 8.290 nan 0.000 0.461 199 Q N 3.820 123.731 119.800 0.185 0.000 2.310 199 Q HA 0.654 4.994 4.340 0.000 0.000 0.270 199 Q C -1.436 174.675 176.000 0.184 0.000 1.025 199 Q CA -0.479 55.355 55.803 0.052 0.000 0.772 199 Q CB 1.858 30.630 28.738 0.058 0.000 1.253 199 Q HN 0.637 nan 8.270 nan 0.000 0.450 200 F N -1.502 118.508 119.950 0.101 0.000 2.745 200 F HA 0.704 5.231 4.527 0.000 0.000 0.316 200 F C -1.138 174.729 175.800 0.112 0.000 1.155 200 F CA -1.476 56.574 58.000 0.084 0.000 0.937 200 F CB 1.155 40.176 39.000 0.034 0.000 1.361 200 F HN 0.096 nan 8.300 nan 0.000 0.472 201 R N 0.834 121.558 120.500 0.372 0.000 2.532 201 R HA 0.318 4.658 4.340 0.000 0.000 0.295 201 R C -1.947 174.616 176.300 0.439 0.000 0.968 201 R CA -0.359 55.923 56.100 0.304 0.000 0.916 201 R CB 1.884 32.303 30.300 0.198 0.000 1.124 201 R HN 0.867 nan 8.270 nan 0.000 0.463 202 W N 4.554 125.990 121.300 0.227 0.000 2.715 202 W HA 0.312 4.972 4.660 0.000 0.000 0.331 202 W C -0.904 175.672 176.519 0.095 0.000 1.031 202 W CA -1.366 56.112 57.345 0.222 0.000 1.237 202 W CB 1.305 30.968 29.460 0.338 0.000 1.378 202 W HN 0.407 nan 8.180 nan 0.000 0.454 203 M N 5.493 125.352 119.600 0.432 0.000 2.108 203 M HA 0.474 4.954 4.480 0.000 0.000 0.347 203 M C -0.025 176.244 176.300 -0.052 0.000 1.326 203 M CA 0.128 55.514 55.300 0.143 0.000 1.126 203 M CB 0.388 33.046 32.600 0.096 0.000 1.606 203 M HN 0.472 nan 8.290 nan 0.000 0.462 204 A N 6.151 128.782 122.820 -0.314 0.000 2.304 204 A HA 0.627 4.947 4.320 0.000 0.000 0.301 204 A C -0.570 176.743 177.584 -0.451 0.000 1.132 204 A CA -0.619 50.962 52.037 -0.759 0.000 0.819 204 A CB 0.676 18.983 19.000 -1.155 0.000 1.094 204 A HN 0.921 nan 8.150 nan 0.000 0.492 205 R N 1.312 121.536 120.500 -0.460 0.000 2.343 205 R HA 0.450 4.790 4.340 0.000 0.000 0.320 205 R C 0.366 176.517 176.300 -0.249 0.000 0.956 205 R CA -0.270 55.668 56.100 -0.269 0.000 0.836 205 R CB 1.851 32.032 30.300 -0.198 0.000 1.151 205 R HN 0.851 nan 8.270 nan 0.000 0.450 206 G N 1.699 110.385 108.800 -0.190 0.000 2.406 206 G HA2 0.288 4.248 3.960 0.000 0.000 0.251 206 G HA3 0.288 4.248 3.960 0.000 0.000 0.251 206 G C 0.081 174.893 174.900 -0.147 0.000 1.271 206 G CA 0.055 45.052 45.100 -0.171 0.000 0.859 206 G HN 0.588 nan 8.290 nan 0.000 0.540 207 T N -1.034 113.431 114.554 -0.149 0.000 2.804 207 T HA 0.450 4.800 4.350 0.000 0.000 0.290 207 T C 0.075 174.696 174.700 -0.133 0.000 1.099 207 T CA -0.861 61.166 62.100 -0.122 0.000 1.011 207 T CB 1.076 69.883 68.868 -0.102 0.000 1.291 207 T HN 0.577 nan 8.240 nan 0.000 0.523 208 N N 0.360 118.995 118.700 -0.110 0.000 2.669 208 N HA -0.025 4.715 4.740 0.000 0.000 0.266 208 N C 0.795 176.221 175.510 -0.139 0.000 1.024 208 N CA 1.331 54.314 53.050 -0.111 0.000 0.766 208 N CB -1.334 37.091 38.487 -0.103 0.000 0.898 208 N HN 1.543 nan 8.380 nan 0.000 0.548 209 G N -2.148 106.573 108.800 -0.132 0.000 2.227 209 G HA2 -0.015 3.945 3.960 0.000 0.000 0.168 209 G HA3 -0.015 3.945 3.960 0.000 0.000 0.168 209 G C -0.159 174.647 174.900 -0.156 0.000 1.006 209 G CA 0.048 45.059 45.100 -0.149 0.000 0.684 209 G HN 0.962 nan 8.290 nan 0.000 0.489 210 S N -1.223 114.391 115.700 -0.144 0.000 2.543 210 S HA 0.671 5.141 4.470 0.000 0.000 0.274 210 S C 0.305 174.839 174.600 -0.109 0.000 1.149 210 S CA 0.703 58.825 58.200 -0.131 0.000 0.866 210 S CB 1.477 64.582 63.200 -0.157 0.000 1.111 210 S HN 0.569 nan 8.310 nan 0.000 0.457 211 S N 1.709 117.355 115.700 -0.090 0.000 2.629 211 S HA 0.273 4.743 4.470 0.000 0.000 0.236 211 S C -0.177 174.378 174.600 -0.076 0.000 1.010 211 S CA -0.366 57.787 58.200 -0.078 0.000 0.981 211 S CB 0.124 63.287 63.200 -0.062 0.000 0.919 211 S HN 0.719 nan 8.310 nan 0.000 0.514 212 D N 2.524 122.874 120.400 -0.083 0.000 2.388 212 D HA 0.474 5.114 4.640 0.000 0.000 0.254 212 D C 0.263 176.511 176.300 -0.087 0.000 1.111 212 D CA 0.151 54.106 54.000 -0.074 0.000 0.993 212 D CB 1.434 42.192 40.800 -0.070 0.000 1.118 212 D HN 0.242 nan 8.370 nan 0.000 0.502 213 T N -1.202 113.308 114.554 -0.074 0.000 2.930 213 T HA 0.709 5.059 4.350 0.000 0.000 0.290 213 T C -0.209 174.451 174.700 -0.066 0.000 1.052 213 T CA -0.884 61.164 62.100 -0.086 0.000 1.017 213 T CB 1.167 69.995 68.868 -0.067 0.000 1.137 213 T HN 0.377 nan 8.240 nan 0.000 0.511 214 I N 0.666 121.191 120.570 -0.076 0.000 2.644 214 I HA 0.351 4.521 4.170 0.000 0.000 0.291 214 I C -1.644 174.465 176.117 -0.015 0.000 1.180 214 I CA -0.799 60.479 61.300 -0.036 0.000 1.040 214 I CB 2.039 40.022 38.000 -0.028 0.000 1.255 214 I HN 0.622 nan 8.210 nan 0.000 0.422 215 D N 8.770 129.186 120.400 0.026 0.000 2.325 215 D HA 0.333 4.973 4.640 0.000 0.000 0.251 215 D C -0.360 175.994 176.300 0.091 0.000 1.196 215 D CA 0.072 54.113 54.000 0.068 0.000 0.866 215 D CB 1.022 41.862 40.800 0.066 0.000 1.101 215 D HN 0.289 nan 8.370 nan 0.000 0.476 216 M N 1.467 121.153 119.600 0.143 0.000 2.238 216 M HA 0.225 4.705 4.480 0.000 0.000 0.350 216 M C 0.245 176.640 176.300 0.159 0.000 1.138 216 M CA -0.532 54.864 55.300 0.159 0.000 1.040 216 M CB 1.139 33.878 32.600 0.232 0.000 1.639 216 M HN 0.003 nan 8.290 nan 0.000 0.451 217 T N 3.306 117.916 114.554 0.094 0.000 2.749 217 T HA 0.503 4.853 4.350 0.000 0.000 0.295 217 T C 0.037 174.735 174.700 -0.004 0.000 0.936 217 T CA -0.360 61.770 62.100 0.050 0.000 1.060 217 T CB 0.511 69.400 68.868 0.035 0.000 0.904 217 T HN 0.419 nan 8.240 nan 0.000 0.500 218 V N 5.236 125.077 119.914 -0.120 0.000 2.495 218 V HA 0.422 4.542 4.120 0.000 0.000 0.298 218 V C -0.014 175.875 176.094 -0.341 0.000 1.031 218 V CA -1.054 61.093 62.300 -0.254 0.000 0.871 218 V CB 1.753 33.291 31.823 -0.475 0.000 0.988 218 V HN 0.785 nan 8.190 nan 0.000 0.432 219 N N 3.105 121.727 118.700 -0.130 0.000 2.417 219 N HA 0.642 5.382 4.740 0.000 0.000 0.274 219 N C -0.560 175.000 175.510 0.083 0.000 0.987 219 N CA -0.211 52.807 53.050 -0.053 0.000 0.912 219 N CB 2.331 40.821 38.487 0.005 0.000 1.177 219 N HN 0.807 nan 8.380 nan 0.000 0.490 220 A N 2.372 125.276 122.820 0.139 0.000 2.267 220 A HA 0.186 4.506 4.320 0.000 0.000 0.315 220 A C -0.619 177.084 177.584 0.199 0.000 1.297 220 A CA -0.633 51.554 52.037 0.250 0.000 0.865 220 A CB 0.219 19.493 19.000 0.457 0.000 1.165 220 A HN 0.759 nan 8.150 nan 0.000 0.513 221 H N 2.569 121.674 119.070 0.058 0.000 2.640 221 H HA 0.335 4.891 4.556 0.000 0.000 0.297 221 H C -1.026 174.370 175.328 0.113 0.000 1.073 221 H CA -0.342 55.748 56.048 0.071 0.000 1.305 221 H CB 0.570 30.356 29.762 0.040 0.000 1.404 221 H HN 0.653 nan 8.280 nan 0.000 0.459 222 C N 5.995 125.196 119.300 -0.164 0.000 2.264 222 C HA 0.289 4.749 4.460 0.000 0.000 0.324 222 C C -0.379 174.453 174.990 -0.264 0.000 1.267 222 C CA -0.673 58.225 59.018 -0.199 0.000 1.618 222 C CB -1.245 26.430 27.740 -0.110 0.000 2.278 222 C HN 0.920 nan 8.230 nan 0.000 0.499 223 H N 0.505 119.299 119.070 -0.459 0.000 3.013 223 H HA 0.654 5.210 4.556 0.000 0.000 0.326 223 H C 0.411 175.340 175.328 -0.666 0.000 0.973 223 H CA 0.111 55.871 56.048 -0.480 0.000 1.369 223 H CB 0.514 30.061 29.762 -0.357 0.000 1.598 223 H HN 1.030 nan 8.280 nan 0.000 0.518 224 G N 2.773 110.812 108.800 -1.269 0.000 2.566 224 G HA2 -0.348 3.612 3.960 0.000 0.000 0.280 224 G HA3 -0.348 3.612 3.960 0.000 0.000 0.280 224 G C 0.534 175.179 174.900 -0.424 0.000 1.225 224 G CA 0.114 44.527 45.100 -1.146 0.000 0.966 224 G HN 0.738 nan 8.290 nan 0.000 0.560 225 R N 0.378 120.715 120.500 -0.272 0.000 2.426 225 R HA 0.239 4.579 4.340 0.000 0.000 0.263 225 R C 0.917 177.010 176.300 -0.346 0.000 0.961 225 R CA -0.123 55.837 56.100 -0.234 0.000 1.086 225 R CB 0.328 30.562 30.300 -0.110 0.000 1.186 225 R HN 0.349 nan 8.270 nan 0.000 0.537 226 R N 0.646 120.846 120.500 -0.501 0.000 2.407 226 R HA 0.215 4.555 4.340 0.000 0.000 0.303 226 R C -1.044 174.925 176.300 -0.551 0.000 0.981 226 R CA 0.190 55.951 56.100 -0.565 0.000 0.905 226 R CB 1.272 31.139 30.300 -0.722 0.000 1.099 226 R HN -0.199 nan 8.270 nan 0.000 0.459 227 T N 4.174 118.460 114.554 -0.446 0.000 2.847 227 T HA 0.337 4.687 4.350 0.000 0.000 0.291 227 T C -1.415 173.046 174.700 -0.399 0.000 0.998 227 T CA -0.751 61.113 62.100 -0.393 0.000 0.967 227 T CB 0.829 69.431 68.868 -0.445 0.000 0.954 227 T HN 0.455 nan 8.240 nan 0.000 0.441 228 D N 2.527 122.820 120.400 -0.179 0.000 2.256 228 D HA 0.275 4.915 4.640 0.000 0.000 0.240 228 D C -0.714 175.566 176.300 -0.033 0.000 1.062 228 D CA -0.278 53.676 54.000 -0.078 0.000 0.832 228 D CB 1.248 42.118 40.800 0.117 0.000 1.135 228 D HN 0.373 nan 8.370 nan 0.000 0.484 229 Y N 1.333 121.668 120.300 0.059 0.000 2.320 229 Y HA 0.378 4.928 4.550 0.000 0.000 0.334 229 Y C 0.285 176.202 175.900 0.028 0.000 1.055 229 Y CA -0.631 57.506 58.100 0.062 0.000 1.143 229 Y CB 1.125 39.624 38.460 0.066 0.000 1.193 229 Y HN 0.151 nan 8.280 nan 0.000 0.477 230 M N 4.860 124.578 119.600 0.197 0.000 2.134 230 M HA 0.518 4.998 4.480 0.000 0.000 0.310 230 M C -1.083 175.249 176.300 0.053 0.000 0.966 230 M CA -0.046 55.309 55.300 0.091 0.000 0.922 230 M CB 1.371 34.004 32.600 0.055 0.000 1.537 230 M HN 0.460 nan 8.290 nan 0.000 0.424 231 M N 1.774 121.391 119.600 0.029 0.000 2.464 231 M HA 0.793 5.273 4.480 0.000 0.000 0.308 231 M C -0.640 175.677 176.300 0.028 0.000 1.127 231 M CA -0.649 54.662 55.300 0.019 0.000 0.913 231 M CB 2.616 35.218 32.600 0.003 0.000 1.689 231 M HN 0.711 nan 8.290 nan 0.000 0.445 232 S N 0.613 116.336 115.700 0.038 0.000 2.569 232 S HA 0.840 5.310 4.470 0.000 0.000 0.280 232 S C -0.715 173.919 174.600 0.056 0.000 1.111 232 S CA -0.799 57.426 58.200 0.042 0.000 0.887 232 S CB 1.976 65.194 63.200 0.030 0.000 1.095 232 S HN 0.764 nan 8.310 nan 0.000 0.476 233 S N 0.578 116.313 115.700 0.058 0.000 2.578 233 S HA 0.756 5.226 4.470 0.000 0.000 0.301 233 S C -0.338 174.292 174.600 0.051 0.000 1.091 233 S CA -0.620 57.616 58.200 0.060 0.000 1.032 233 S CB 1.571 64.809 63.200 0.063 0.000 1.064 233 S HN 0.892 nan 8.310 nan 0.000 0.508 234 T N 1.202 115.784 114.554 0.047 0.000 2.929 234 T HA 0.704 5.054 4.350 0.000 0.000 0.284 234 T C 0.654 175.376 174.700 0.036 0.000 1.014 234 T CA 1.071 63.195 62.100 0.040 0.000 1.051 234 T CB 0.196 69.086 68.868 0.036 0.000 1.028 234 T HN 1.989 nan 8.240 nan 0.000 0.485 235 G N 3.385 112.204 108.800 0.032 0.000 2.632 235 G HA2 -0.092 3.868 3.960 0.000 0.000 0.224 235 G HA3 -0.092 3.868 3.960 0.000 0.000 0.224 235 G C -0.678 174.238 174.900 0.026 0.000 1.341 235 G CA 0.044 45.159 45.100 0.025 0.000 0.880 235 G HN 1.348 nan 8.290 nan 0.000 0.566 236 N N -2.248 116.461 118.700 0.015 0.000 2.972 236 N HA 0.753 5.493 4.740 0.000 0.000 0.262 236 N C -1.425 174.078 175.510 -0.012 0.000 1.478 236 N CA -0.937 52.118 53.050 0.009 0.000 0.841 236 N CB 2.017 40.510 38.487 0.010 0.000 1.512 236 N HN 1.228 nan 8.380 nan 0.000 0.548 237 L N -0.019 121.186 121.223 -0.029 0.000 2.439 237 L HA 0.565 4.905 4.340 0.000 0.000 0.270 237 L C -1.107 175.720 176.870 -0.071 0.000 0.972 237 L CA -0.034 54.773 54.840 -0.055 0.000 0.836 237 L CB 2.206 44.227 42.059 -0.063 0.000 1.255 237 L HN 0.792 nan 8.230 nan 0.000 0.404 238 T N 4.396 118.910 114.554 -0.068 0.000 2.780 238 T HA 0.572 4.922 4.350 0.000 0.000 0.294 238 T C -0.232 174.410 174.700 -0.096 0.000 0.949 238 T CA -0.187 61.871 62.100 -0.070 0.000 1.074 238 T CB 0.788 69.624 68.868 -0.053 0.000 0.910 238 T HN 0.517 nan 8.240 nan 0.000 0.501 239 V N 1.358 121.208 119.914 -0.107 0.000 2.919 239 V HA 0.856 4.976 4.120 0.000 0.000 0.316 239 V C 0.639 176.671 176.094 -0.103 0.000 1.077 239 V CA -0.698 61.522 62.300 -0.133 0.000 0.977 239 V CB 1.795 33.507 31.823 -0.185 0.000 1.039 239 V HN 0.894 nan 8.190 nan 0.000 0.441 240 T N -1.939 112.552 114.554 -0.106 0.000 3.058 240 T HA 0.401 4.751 4.350 0.000 0.000 0.278 240 T C 0.539 175.191 174.700 -0.080 0.000 0.974 240 T CA 0.530 62.582 62.100 -0.081 0.000 0.893 240 T CB 0.099 68.924 68.868 -0.071 0.000 1.138 240 T HN 1.113 nan 8.240 nan 0.000 0.529 241 S N 1.172 116.812 115.700 -0.101 0.000 2.794 241 S HA 0.437 4.907 4.470 0.000 0.000 0.299 241 S C -0.001 174.535 174.600 -0.106 0.000 1.179 241 S CA -0.258 57.885 58.200 -0.095 0.000 0.838 241 S CB 1.281 64.420 63.200 -0.101 0.000 1.206 241 S HN 0.265 nan 8.310 nan 0.000 0.523 242 N N 0.497 119.140 118.700 -0.095 0.000 2.412 242 N HA 0.097 4.837 4.740 0.000 0.000 0.184 242 N C -0.157 175.270 175.510 -0.138 0.000 1.101 242 N CA 0.354 53.348 53.050 -0.094 0.000 0.881 242 N CB -0.032 38.419 38.487 -0.061 0.000 0.969 242 N HN 0.236 nan 8.380 nan 0.000 0.459 243 V N 0.201 120.012 119.914 -0.171 0.000 2.888 243 V HA 0.524 4.644 4.120 0.000 0.000 0.309 243 V C -1.013 174.899 176.094 -0.304 0.000 1.114 243 V CA -1.031 61.131 62.300 -0.231 0.000 0.940 243 V CB 2.336 34.060 31.823 -0.165 0.000 1.021 243 V HN -0.079 nan 8.190 nan 0.000 0.426 244 V N 4.901 124.522 119.914 -0.488 0.000 3.007 244 V HA 0.717 4.837 4.120 0.000 0.000 0.311 244 V C -1.638 174.130 176.094 -0.543 0.000 1.120 244 V CA -0.560 61.430 62.300 -0.517 0.000 0.980 244 V CB 2.223 33.674 31.823 -0.620 0.000 1.033 244 V HN 0.702 nan 8.190 nan 0.000 0.429 245 L N 5.302 126.323 121.223 -0.337 0.000 2.325 245 L HA 0.707 5.047 4.340 0.000 0.000 0.278 245 L C -0.761 175.994 176.870 -0.192 0.000 1.023 245 L CA -0.244 54.464 54.840 -0.221 0.000 0.811 245 L CB 1.555 43.530 42.059 -0.140 0.000 1.249 245 L HN 0.610 nan 8.230 nan 0.000 0.431 246 L N 2.084 123.250 121.223 -0.094 0.000 2.406 246 L HA 0.615 4.955 4.340 0.000 0.000 0.272 246 L C -0.479 176.248 176.870 -0.239 0.000 0.980 246 L CA 0.127 54.883 54.840 -0.140 0.000 0.831 246 L CB 2.020 44.122 42.059 0.072 0.000 1.253 246 L HN 0.561 nan 8.230 nan 0.000 0.406 247 T N 5.012 119.305 114.554 -0.436 0.000 2.829 247 T HA 0.558 4.908 4.350 0.000 0.000 0.282 247 T C -0.831 173.348 174.700 -0.868 0.000 0.990 247 T CA 0.168 62.000 62.100 -0.448 0.000 1.028 247 T CB 0.458 69.178 68.868 -0.247 0.000 0.951 247 T HN 0.241 nan 8.240 nan 0.000 0.460 248 F N 2.582 122.078 119.950 -0.758 0.000 2.552 248 F HA 0.305 4.832 4.527 0.000 0.000 0.369 248 F C 0.225 175.866 175.800 -0.265 0.000 1.112 248 F CA -1.127 56.257 58.000 -1.027 0.000 1.129 248 F CB 0.998 38.709 39.000 -2.149 0.000 1.360 248 F HN 0.402 nan 8.300 nan 0.000 0.473 249 D N 2.983 123.546 120.400 0.273 0.000 2.193 249 D HA 0.270 4.910 4.640 0.000 0.000 0.244 249 D C 1.082 177.699 176.300 0.529 0.000 1.064 249 D CA -0.276 53.941 54.000 0.362 0.000 0.845 249 D CB 1.612 42.517 40.800 0.175 0.000 1.148 249 D HN 0.447 nan 8.370 nan 0.000 0.464 250 L N 2.306 123.743 121.223 0.357 0.000 2.187 250 L HA -0.164 4.176 4.340 0.000 0.000 0.213 250 L C 2.156 178.975 176.870 -0.085 0.000 1.100 250 L CA 0.693 55.549 54.840 0.027 0.000 0.765 250 L CB -0.310 41.752 42.059 0.005 0.000 0.904 250 L HN 0.336 nan 8.230 nan 0.000 0.437 251 S N -0.616 115.100 115.700 0.026 0.000 2.469 251 S HA -0.136 4.334 4.470 0.000 0.000 0.238 251 S C 1.170 175.771 174.600 0.001 0.000 0.998 251 S CA 0.934 59.131 58.200 -0.004 0.000 0.957 251 S CB -0.191 63.024 63.200 0.025 0.000 0.764 251 S HN 0.443 nan 8.310 nan 0.000 0.514 252 D N 0.698 121.142 120.400 0.073 0.000 2.339 252 D HA 0.212 4.852 4.640 0.000 0.000 0.217 252 D C 0.230 176.567 176.300 0.061 0.000 1.050 252 D CA 0.068 54.144 54.000 0.126 0.000 0.856 252 D CB 0.105 41.056 40.800 0.251 0.000 0.922 252 D HN 0.368 nan 8.370 nan 0.000 0.518 253 I N 0.974 121.401 120.570 -0.238 0.000 2.496 253 I HA -0.061 4.109 4.170 0.000 0.000 0.285 253 I C 1.785 177.836 176.117 -0.111 0.000 1.080 253 I CA 0.063 61.153 61.300 -0.351 0.000 1.404 253 I CB 1.422 38.973 38.000 -0.748 0.000 1.403 253 I HN -0.201 nan 8.210 nan 0.000 0.539 254 T N 3.723 118.293 114.554 0.027 0.000 2.777 254 T HA -0.180 4.170 4.350 0.000 0.000 0.266 254 T C 0.620 175.383 174.700 0.105 0.000 1.040 254 T CA 1.480 63.626 62.100 0.076 0.000 1.141 254 T CB -0.207 68.732 68.868 0.119 0.000 0.868 254 T HN 0.490 nan 8.240 nan 0.000 0.444 255 H N 0.738 119.787 119.070 -0.035 0.000 2.974 255 H HA 0.261 4.817 4.556 0.000 0.000 0.285 255 H C -0.675 174.583 175.328 -0.116 0.000 1.227 255 H CA -0.754 55.265 56.048 -0.047 0.000 1.569 255 H CB 0.110 29.871 29.762 -0.000 0.000 1.648 255 H HN 0.055 nan 8.280 nan 0.000 0.521 256 I N 5.377 125.731 120.570 -0.360 0.000 2.821 256 I HA -0.071 4.099 4.170 0.000 0.000 0.294 256 I C -1.809 174.079 176.117 -0.381 0.000 1.210 256 I CA -0.801 60.260 61.300 -0.397 0.000 1.430 256 I CB -0.242 37.568 38.000 -0.318 0.000 1.356 256 I HN 0.405 nan 8.210 nan 0.000 0.563 257 P HA 0.096 nan 4.420 nan 0.000 0.267 257 P C 0.843 178.033 177.300 -0.182 0.000 1.200 257 P CA -0.018 62.951 63.100 -0.218 0.000 0.772 257 P CB 0.681 32.251 31.700 -0.218 0.000 0.855 258 S N 0.635 116.268 115.700 -0.113 0.000 2.353 258 S HA -0.136 4.334 4.470 0.000 0.000 0.222 258 S C 0.623 175.173 174.600 -0.084 0.000 1.035 258 S CA 1.435 59.582 58.200 -0.088 0.000 1.025 258 S CB -0.695 62.479 63.200 -0.044 0.000 0.902 258 S HN 0.573 nan 8.310 nan 0.000 0.440 259 D N 1.798 122.158 120.400 -0.067 0.000 2.767 259 D HA 0.124 4.764 4.640 0.000 0.000 0.231 259 D C 0.804 177.039 176.300 -0.109 0.000 1.105 259 D CA -0.059 53.897 54.000 -0.074 0.000 1.024 259 D CB 0.120 40.894 40.800 -0.043 0.000 1.123 259 D HN 0.080 nan 8.370 nan 0.000 0.470 260 L N 1.184 122.332 121.223 -0.124 0.000 2.187 260 L HA -0.179 4.161 4.340 0.000 0.000 0.213 260 L C 2.144 178.940 176.870 -0.122 0.000 1.100 260 L CA 1.225 55.984 54.840 -0.136 0.000 0.765 260 L CB -0.506 41.474 42.059 -0.131 0.000 0.904 260 L HN 0.236 nan 8.230 nan 0.000 0.437 261 A N -1.050 121.686 122.820 -0.139 0.000 2.019 261 A HA -0.174 4.146 4.320 0.000 0.000 0.219 261 A C 2.139 179.603 177.584 -0.201 0.000 1.164 261 A CA 1.116 53.052 52.037 -0.167 0.000 0.644 261 A CB -0.434 18.445 19.000 -0.202 0.000 0.805 261 A HN 0.386 nan 8.150 nan 0.000 0.449 262 R N -0.530 119.852 120.500 -0.197 0.000 2.323 262 R HA 0.143 4.483 4.340 0.000 0.000 0.198 262 R C 0.693 176.909 176.300 -0.140 0.000 0.988 262 R CA 0.483 56.458 56.100 -0.207 0.000 1.041 262 R CB -0.330 29.867 30.300 -0.172 0.000 0.926 262 R HN 0.557 nan 8.270 nan 0.000 0.476 263 L N 0.176 121.359 121.223 -0.066 0.000 2.808 263 L HA 0.252 4.592 4.340 0.000 0.000 0.246 263 L C -0.127 176.803 176.870 0.100 0.000 1.153 263 L CA -0.102 54.788 54.840 0.084 0.000 0.956 263 L CB 0.958 43.089 42.059 0.120 0.000 1.270 263 L HN -0.245 nan 8.230 nan 0.000 0.528 264 V N 2.317 122.202 119.914 -0.048 0.000 2.384 264 V HA 0.358 4.478 4.120 0.000 0.000 0.287 264 V C -2.012 173.941 176.094 -0.235 0.000 1.020 264 V CA -1.566 60.679 62.300 -0.092 0.000 0.850 264 V CB 1.659 33.432 31.823 -0.083 0.000 0.987 264 V HN -0.020 nan 8.190 nan 0.000 0.436 265 P HA 0.168 nan 4.420 nan 0.000 0.274 265 P C -0.016 177.118 177.300 -0.275 0.000 1.231 265 P CA -0.090 62.729 63.100 -0.467 0.000 0.790 265 P CB 0.909 32.175 31.700 -0.723 0.000 0.951 266 S N 0.777 116.358 115.700 -0.198 0.000 2.589 266 S HA 0.230 4.700 4.470 0.000 0.000 0.265 266 S C 1.610 176.178 174.600 -0.053 0.000 1.342 266 S CA 0.048 58.181 58.200 -0.112 0.000 1.005 266 S CB 0.152 63.299 63.200 -0.089 0.000 0.909 266 S HN 0.558 nan 8.310 nan 0.000 0.555 267 A N 2.185 124.978 122.820 -0.046 0.000 1.940 267 A HA 0.097 4.417 4.320 0.000 0.000 0.219 267 A C 2.204 179.790 177.584 0.003 0.000 1.176 267 A CA 1.774 53.798 52.037 -0.021 0.000 0.631 267 A CB -1.813 17.174 19.000 -0.022 0.000 0.814 267 A HN 1.154 nan 8.150 nan 0.000 0.446 268 G N -1.445 107.358 108.800 0.005 0.000 2.421 268 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 268 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 268 G C 1.469 176.392 174.900 0.039 0.000 1.171 268 G CA 1.085 46.194 45.100 0.016 0.000 0.775 268 G HN 0.483 nan 8.290 nan 0.000 0.543 269 F N 1.287 121.187 119.950 -0.083 0.000 2.134 269 F HA -0.046 4.481 4.527 0.000 0.000 0.299 269 F C 2.948 178.729 175.800 -0.031 0.000 1.097 269 F CA 1.770 59.720 58.000 -0.083 0.000 1.264 269 F CB -0.082 38.813 39.000 -0.176 0.000 1.001 269 F HN 0.165 nan 8.300 nan 0.000 0.479 270 Q N -0.272 119.582 119.800 0.091 0.000 2.364 270 Q HA -0.142 4.198 4.340 0.000 0.000 0.209 270 Q C 2.177 178.233 176.000 0.094 0.000 0.977 270 Q CA 0.909 56.775 55.803 0.105 0.000 0.885 270 Q CB -0.348 28.421 28.738 0.051 0.000 0.941 270 Q HN 0.521 nan 8.270 nan 0.000 0.464 271 A N 0.252 123.084 122.820 0.020 0.000 2.209 271 A HA 0.268 4.588 4.320 0.000 0.000 0.212 271 A C 0.818 178.407 177.584 0.009 0.000 1.158 271 A CA 0.830 52.879 52.037 0.020 0.000 0.742 271 A CB 0.096 19.097 19.000 0.001 0.000 0.790 271 A HN 0.269 nan 8.150 nan 0.000 0.472 272 A N -1.092 121.716 122.820 -0.021 0.000 2.454 272 A HA 0.649 4.969 4.320 0.000 0.000 0.302 272 A C 0.146 177.768 177.584 0.062 0.000 1.079 272 A CA -0.388 51.639 52.037 -0.016 0.000 0.731 272 A CB 0.684 19.640 19.000 -0.073 0.000 1.299 272 A HN 0.165 nan 8.150 nan 0.000 0.413 273 S N 0.154 115.888 115.700 0.056 0.000 2.566 273 S HA 0.493 4.963 4.470 0.000 0.000 0.280 273 S C -0.443 174.248 174.600 0.152 0.000 1.343 273 S CA 0.593 58.828 58.200 0.058 0.000 1.036 273 S CB -0.295 62.889 63.200 -0.026 0.000 0.866 273 S HN 0.944 nan 8.310 nan 0.000 0.526 274 F N -0.528 119.503 119.950 0.136 0.000 2.613 274 F HA 0.720 5.247 4.527 0.000 0.000 0.310 274 F C -3.165 172.735 175.800 0.167 0.000 1.085 274 F CA -3.223 54.850 58.000 0.122 0.000 0.945 274 F CB 0.631 39.657 39.000 0.042 0.000 1.298 274 F HN 0.232 nan 8.300 nan 0.000 0.455 275 P HA 0.358 nan 4.420 nan 0.000 0.275 275 P C -1.057 176.198 177.300 -0.074 0.000 1.228 275 P CA -0.304 62.660 63.100 -0.226 0.000 0.786 275 P CB 1.928 33.557 31.700 -0.118 0.000 0.927 276 V N 2.703 122.479 119.914 -0.229 0.000 2.733 276 V HA 0.264 4.384 4.120 0.000 0.000 0.306 276 V C -0.575 175.454 176.094 -0.107 0.000 1.084 276 V CA -0.587 61.665 62.300 -0.079 0.000 0.905 276 V CB 2.277 34.066 31.823 -0.057 0.000 1.010 276 V HN 0.423 nan 8.190 nan 0.000 0.424 277 D N 2.817 123.183 120.400 -0.056 0.000 2.198 277 D HA 0.642 5.282 4.640 0.000 0.000 0.245 277 D C -0.552 175.707 176.300 -0.068 0.000 1.079 277 D CA 0.004 53.970 54.000 -0.056 0.000 0.854 277 D CB 2.277 43.053 40.800 -0.041 0.000 1.148 277 D HN 0.244 nan 8.370 nan 0.000 0.456 278 V N 1.269 121.139 119.914 -0.073 0.000 2.823 278 V HA 0.665 4.785 4.120 0.000 0.000 0.312 278 V C -0.156 175.895 176.094 -0.071 0.000 1.072 278 V CA -0.650 61.575 62.300 -0.126 0.000 0.937 278 V CB 2.102 33.711 31.823 -0.357 0.000 1.013 278 V HN 0.723 nan 8.190 nan 0.000 0.430 279 S N 3.482 119.151 115.700 -0.051 0.000 2.564 279 S HA 0.973 5.443 4.470 0.000 0.000 0.274 279 S C -1.133 173.491 174.600 0.041 0.000 1.124 279 S CA -0.628 57.497 58.200 -0.125 0.000 0.869 279 S CB 2.350 65.473 63.200 -0.130 0.000 1.105 279 S HN 1.208 nan 8.310 nan 0.000 0.472 280 F N -1.878 118.099 119.950 0.046 0.000 2.773 280 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 280 F C -0.961 174.907 175.800 0.113 0.000 1.160 280 F CA -0.994 57.046 58.000 0.066 0.000 0.920 280 F CB 0.881 39.931 39.000 0.083 0.000 1.323 280 F HN 0.497 nan 8.300 nan 0.000 0.457 281 T N 1.801 116.566 114.554 0.352 0.000 2.795 281 T HA 0.599 4.949 4.350 0.000 0.000 0.282 281 T C -0.930 174.000 174.700 0.383 0.000 0.980 281 T CA -0.594 61.671 62.100 0.275 0.000 1.012 281 T CB 1.137 70.101 68.868 0.160 0.000 0.936 281 T HN 0.780 nan 8.240 nan 0.000 0.457 282 R N 2.570 123.293 120.500 0.372 0.000 2.515 282 R HA 0.264 4.604 4.340 0.000 0.000 0.291 282 R C -1.214 175.224 176.300 0.229 0.000 1.046 282 R CA -0.463 55.804 56.100 0.279 0.000 0.914 282 R CB 0.684 31.133 30.300 0.248 0.000 1.191 282 R HN 0.642 nan 8.270 nan 0.000 0.435 283 D N 3.317 123.806 120.400 0.148 0.000 2.737 283 D HA -0.156 4.484 4.640 0.000 0.000 0.238 283 D C -0.463 175.900 176.300 0.104 0.000 1.157 283 D CA 1.702 55.770 54.000 0.113 0.000 0.694 283 D CB -1.099 39.768 40.800 0.113 0.000 1.021 283 D HN 0.787 nan 8.370 nan 0.000 0.420 284 S N -2.773 112.983 115.700 0.093 0.000 3.473 284 S HA -0.183 4.287 4.470 0.000 0.000 0.339 284 S C 0.410 175.043 174.600 0.055 0.000 1.148 284 S CA 1.124 59.364 58.200 0.067 0.000 0.969 284 S CB -0.911 62.316 63.200 0.045 0.000 0.936 284 S HN 1.066 nan 8.310 nan 0.000 0.530 285 A N 0.311 123.181 122.820 0.082 0.000 2.393 285 A HA 0.697 5.017 4.320 0.000 0.000 0.306 285 A C 0.011 177.612 177.584 0.028 0.000 1.050 285 A CA -0.442 51.603 52.037 0.013 0.000 0.724 285 A CB 1.293 20.273 19.000 -0.034 0.000 1.248 285 A HN 0.169 nan 8.150 nan 0.000 0.424 286 T N 3.422 117.928 114.554 -0.080 0.000 2.749 286 T HA 0.389 4.739 4.350 0.000 0.000 0.295 286 T C -0.231 174.286 174.700 -0.305 0.000 0.936 286 T CA 0.227 62.258 62.100 -0.115 0.000 1.060 286 T CB -0.187 68.613 68.868 -0.114 0.000 0.904 286 T HN 0.581 nan 8.240 nan 0.000 0.500 287 H N 1.038 119.832 119.070 -0.460 0.000 2.533 287 H HA 0.700 5.256 4.556 0.000 0.000 0.343 287 H C -0.358 174.490 175.328 -0.801 0.000 1.160 287 H CA -0.871 54.790 56.048 -0.645 0.000 1.218 287 H CB 1.919 31.239 29.762 -0.737 0.000 1.566 287 H HN 0.712 nan 8.280 nan 0.000 0.522 288 A N 2.690 125.039 122.820 -0.785 0.000 2.459 288 A HA 0.575 4.895 4.320 0.000 0.000 0.296 288 A C -1.994 175.113 177.584 -0.795 0.000 1.039 288 A CA -0.565 51.114 52.037 -0.597 0.000 0.698 288 A CB 1.209 20.001 19.000 -0.346 0.000 1.261 288 A HN 0.566 nan 8.150 nan 0.000 0.405 289 Y N 0.086 120.358 120.300 -0.047 0.000 2.524 289 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 289 Y C 0.081 175.970 175.900 -0.019 0.000 1.005 289 Y CA -0.770 57.338 58.100 0.013 0.000 1.025 289 Y CB 2.266 40.791 38.460 0.108 0.000 1.275 289 Y HN 0.713 nan 8.280 nan 0.000 0.460 290 Q N 2.278 122.160 119.800 0.137 0.000 2.323 290 Q HA 0.673 5.013 4.340 0.000 0.000 0.257 290 Q C -1.014 174.986 176.000 -0.001 0.000 1.022 290 Q CA -0.057 55.753 55.803 0.012 0.000 0.919 290 Q CB 0.537 29.287 28.738 0.019 0.000 1.220 290 Q HN 0.755 nan 8.270 nan 0.000 0.427 291 A N 4.002 126.747 122.820 -0.126 0.000 2.468 291 A HA 0.858 5.178 4.320 0.000 0.000 0.270 291 A C -1.509 175.763 177.584 -0.520 0.000 1.217 291 A CA -0.546 51.444 52.037 -0.078 0.000 0.908 291 A CB 0.916 19.989 19.000 0.123 0.000 1.423 291 A HN 0.693 nan 8.150 nan 0.000 0.459 292 Y N -1.906 118.390 120.300 -0.007 0.000 2.553 292 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 292 Y C 0.664 176.409 175.900 -0.259 0.000 1.019 292 Y CA -0.163 57.849 58.100 -0.146 0.000 1.032 292 Y CB 2.435 40.823 38.460 -0.120 0.000 1.284 292 Y HN 0.951 nan 8.280 nan 0.000 0.466 293 G N 0.270 108.734 108.800 -0.561 0.000 2.568 293 G HA2 0.668 4.628 3.960 0.000 0.000 0.313 293 G HA3 0.668 4.628 3.960 0.000 0.000 0.313 293 G C -1.871 172.553 174.900 -0.793 0.000 1.227 293 G CA -0.999 43.654 45.100 -0.746 0.000 0.979 293 G HN 0.606 nan 8.290 nan 0.000 0.486 294 V N -0.275 119.511 119.914 -0.213 0.000 2.969 294 V HA 0.506 4.626 4.120 0.000 0.000 0.304 294 V C -1.759 174.516 176.094 0.302 0.000 1.192 294 V CA -1.025 61.362 62.300 0.146 0.000 0.962 294 V CB 1.780 33.657 31.823 0.090 0.000 1.045 294 V HN 0.684 nan 8.190 nan 0.000 0.428 295 Y N 4.286 124.881 120.300 0.493 0.000 2.393 295 Y HA 0.242 4.793 4.550 0.000 0.000 0.338 295 Y C 1.712 177.767 175.900 0.258 0.000 1.029 295 Y CA 0.905 59.253 58.100 0.414 0.000 1.239 295 Y CB 1.821 40.502 38.460 0.368 0.000 1.170 295 Y HN 0.820 nan 8.280 nan 0.000 0.515 296 S N 0.356 116.250 115.700 0.323 0.000 2.470 296 S HA 0.075 4.545 4.470 0.000 0.000 0.225 296 S C 0.536 175.266 174.600 0.216 0.000 1.006 296 S CA 0.485 58.814 58.200 0.215 0.000 0.934 296 S CB -0.125 63.161 63.200 0.145 0.000 0.778 296 S HN 0.576 nan 8.310 nan 0.000 0.517 297 S N 0.317 116.190 115.700 0.288 0.000 2.672 297 S HA 0.490 4.960 4.470 0.000 0.000 0.271 297 S C 0.717 175.494 174.600 0.295 0.000 1.171 297 S CA -0.097 58.242 58.200 0.231 0.000 0.817 297 S CB 0.795 64.095 63.200 0.168 0.000 1.150 297 S HN 0.377 nan 8.310 nan 0.000 0.478 298 S N 0.447 116.252 115.700 0.176 0.000 2.442 298 S HA -0.065 4.405 4.470 0.000 0.000 0.236 298 S C 1.312 176.041 174.600 0.215 0.000 1.007 298 S CA 0.756 59.023 58.200 0.112 0.000 0.965 298 S CB -0.581 62.641 63.200 0.038 0.000 0.773 298 S HN 0.698 nan 8.310 nan 0.000 0.504 299 R N 0.074 120.735 120.500 0.269 0.000 2.362 299 R HA 0.380 4.720 4.340 0.000 0.000 0.227 299 R C -0.810 175.752 176.300 0.436 0.000 0.905 299 R CA 0.072 56.353 56.100 0.303 0.000 1.067 299 R CB 0.781 31.191 30.300 0.182 0.000 1.078 299 R HN 0.274 nan 8.270 nan 0.000 0.516 300 V N 1.788 122.004 119.914 0.503 0.000 2.668 300 V HA 0.356 4.476 4.120 0.000 0.000 0.304 300 V C -0.896 175.410 176.094 0.353 0.000 1.071 300 V CA -1.061 61.459 62.300 0.366 0.000 0.894 300 V CB 1.518 33.467 31.823 0.209 0.000 1.008 300 V HN 0.112 nan 8.190 nan 0.000 0.425 301 F N 1.466 121.418 119.950 0.004 0.000 2.579 301 F HA 0.956 5.483 4.527 -0.000 0.000 0.324 301 F C -0.252 175.549 175.800 0.002 0.000 1.058 301 F CA -0.709 57.160 58.000 -0.217 0.000 0.944 301 F CB 2.111 40.669 39.000 -0.738 0.000 1.245 301 F HN 0.309 nan 8.300 nan 0.000 0.477 302 T N 4.026 118.661 114.554 0.135 0.000 2.848 302 T HA 0.592 4.942 4.350 0.000 0.000 0.285 302 T C -0.403 174.393 174.700 0.159 0.000 0.995 302 T CA -0.565 61.574 62.100 0.066 0.000 0.970 302 T CB 1.375 70.250 68.868 0.012 0.000 0.976 302 T HN 0.780 nan 8.240 nan 0.000 0.441 303 I N 0.074 120.768 120.570 0.207 0.000 2.498 303 I HA 0.800 4.970 4.170 0.000 0.000 0.301 303 I C -0.557 175.672 176.117 0.185 0.000 0.984 303 I CA -0.526 60.905 61.300 0.218 0.000 1.204 303 I CB 1.830 40.028 38.000 0.329 0.000 1.362 303 I HN 0.363 nan 8.210 nan 0.000 0.471 304 T N 6.427 121.081 114.554 0.166 0.000 2.812 304 T HA 0.715 5.065 4.350 0.000 0.000 0.282 304 T C -0.826 173.988 174.700 0.191 0.000 0.990 304 T CA -0.320 61.818 62.100 0.063 0.000 0.960 304 T CB 1.014 69.896 68.868 0.023 0.000 0.948 304 T HN 0.582 nan 8.240 nan 0.000 0.438 305 F N 1.192 121.134 119.950 -0.013 0.000 2.654 305 F HA 0.747 5.274 4.527 0.000 0.000 0.308 305 F C -3.351 172.381 175.800 -0.115 0.000 1.108 305 F CA -3.128 54.859 58.000 -0.023 0.000 0.957 305 F CB 0.415 39.461 39.000 0.076 0.000 1.309 305 F HN 0.214 nan 8.300 nan 0.000 0.446 306 P HA 0.171 nan 4.420 nan 0.000 0.271 306 P C 0.563 177.832 177.300 -0.051 0.000 1.218 306 P CA -0.039 62.883 63.100 -0.296 0.000 0.780 306 P CB 1.032 32.231 31.700 -0.835 0.000 0.901 307 T N -1.683 112.825 114.554 -0.077 0.000 3.060 307 T HA 0.268 4.618 4.350 0.000 0.000 0.249 307 T C 1.273 176.069 174.700 0.160 0.000 1.079 307 T CA 0.449 62.528 62.100 -0.034 0.000 1.013 307 T CB -0.771 67.984 68.868 -0.188 0.000 0.975 307 T HN 0.650 nan 8.240 nan 0.000 0.518 308 G N -0.165 108.722 108.800 0.146 0.000 2.141 308 G HA2 0.229 4.189 3.960 0.000 0.000 0.242 308 G HA3 0.229 4.189 3.960 0.000 0.000 0.242 308 G C 0.452 175.382 174.900 0.050 0.000 0.982 308 G CA -0.286 44.856 45.100 0.070 0.000 0.662 308 G HN 1.449 nan 8.290 nan 0.000 0.527 309 G N -1.438 107.383 108.800 0.034 0.000 2.364 309 G HA2 0.521 4.481 3.960 0.000 0.000 0.286 309 G HA3 0.521 4.481 3.960 0.000 0.000 0.286 309 G C -1.973 172.926 174.900 -0.002 0.000 1.241 309 G CA 0.191 45.311 45.100 0.032 0.000 0.887 309 G HN 0.317 nan 8.290 nan 0.000 0.484 310 D N -0.516 119.883 120.400 -0.002 0.000 2.493 310 D HA 0.617 5.257 4.640 0.000 0.000 0.239 310 D C 0.627 176.914 176.300 -0.021 0.000 1.049 310 D CA 0.812 54.802 54.000 -0.018 0.000 1.008 310 D CB 2.058 42.852 40.800 -0.010 0.000 1.398 310 D HN 1.542 nan 8.370 nan 0.000 0.513 311 G N 0.108 108.890 108.800 -0.030 0.000 2.796 311 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 311 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 311 G C -0.215 174.663 174.900 -0.036 0.000 1.381 311 G CA -0.586 44.497 45.100 -0.029 0.000 0.867 311 G HN 0.459 nan 8.290 nan 0.000 0.552 312 T N 1.053 115.588 114.554 -0.032 0.000 2.888 312 T HA 0.631 4.981 4.350 0.000 0.000 0.301 312 T C 0.765 175.448 174.700 -0.028 0.000 1.001 312 T CA 1.565 63.644 62.100 -0.035 0.000 1.147 312 T CB 0.753 69.603 68.868 -0.029 0.000 0.931 312 T HN 2.091 nan 8.240 nan 0.000 0.541 313 A N 3.544 126.342 122.820 -0.037 0.000 2.566 313 A HA 0.657 4.977 4.320 0.000 0.000 0.290 313 A C -1.228 176.334 177.584 -0.038 0.000 1.071 313 A CA -0.922 51.099 52.037 -0.026 0.000 0.658 313 A CB 1.323 20.310 19.000 -0.022 0.000 1.285 313 A HN 0.692 nan 8.150 nan 0.000 0.427 314 N N 0.391 119.079 118.700 -0.020 0.000 2.314 314 N HA 0.652 5.392 4.740 0.000 0.000 0.294 314 N C -1.099 174.405 175.510 -0.010 0.000 1.029 314 N CA -0.352 52.685 53.050 -0.022 0.000 0.845 314 N CB 1.339 39.824 38.487 -0.003 0.000 1.321 314 N HN 0.821 nan 8.380 nan 0.000 0.481 315 I N 0.558 121.100 120.570 -0.046 0.000 2.530 315 I HA 0.667 4.837 4.170 0.000 0.000 0.297 315 I C -0.443 175.692 176.117 0.030 0.000 1.011 315 I CA -0.859 60.430 61.300 -0.019 0.000 1.107 315 I CB 1.921 39.736 38.000 -0.307 0.000 1.285 315 I HN 0.546 nan 8.210 nan 0.000 0.436 316 R N 2.003 122.572 120.500 0.116 0.000 2.846 316 R HA 0.597 4.937 4.340 0.000 0.000 0.263 316 R C -0.363 176.022 176.300 0.142 0.000 1.080 316 R CA -0.716 55.443 56.100 0.098 0.000 0.961 316 R CB 1.156 31.500 30.300 0.074 0.000 1.231 316 R HN 0.659 nan 8.270 nan 0.000 0.465 317 S N -0.412 115.349 115.700 0.102 0.000 3.614 317 S HA -0.155 4.315 4.470 0.000 0.000 0.360 317 S C -0.176 174.499 174.600 0.126 0.000 1.023 317 S CA 0.729 58.987 58.200 0.097 0.000 1.114 317 S CB -1.477 61.776 63.200 0.088 0.000 0.907 317 S HN 0.502 nan 8.310 nan 0.000 0.470 318 L N 2.617 123.916 121.223 0.127 0.000 2.410 318 L HA 0.557 4.897 4.340 0.000 0.000 0.273 318 L C 0.666 177.584 176.870 0.080 0.000 1.152 318 L CA 0.906 55.828 54.840 0.137 0.000 0.855 318 L CB 0.806 42.927 42.059 0.104 0.000 1.129 318 L HN 0.399 nan 8.230 nan 0.000 0.463 319 T N 2.396 116.982 114.554 0.054 0.000 2.863 319 T HA 0.774 5.124 4.350 0.000 0.000 0.285 319 T C -0.740 173.949 174.700 -0.017 0.000 1.009 319 T CA -0.790 61.322 62.100 0.019 0.000 0.989 319 T CB 1.577 70.449 68.868 0.006 0.000 1.004 319 T HN 0.396 nan 8.240 nan 0.000 0.455 320 V N 3.000 122.902 119.914 -0.019 0.000 2.577 320 V HA 0.622 4.742 4.120 0.000 0.000 0.303 320 V C -0.389 175.695 176.094 -0.017 0.000 1.042 320 V CA -0.883 61.388 62.300 -0.049 0.000 0.872 320 V CB 1.862 33.633 31.823 -0.087 0.000 0.998 320 V HN 0.898 nan 8.190 nan 0.000 0.423 321 R N 2.323 122.821 120.500 -0.002 0.000 2.532 321 R HA 0.815 5.155 4.340 0.000 0.000 0.297 321 R C -0.721 175.616 176.300 0.062 0.000 0.984 321 R CA -0.448 55.676 56.100 0.039 0.000 0.884 321 R CB 2.356 32.669 30.300 0.023 0.000 1.182 321 R HN 0.754 nan 8.270 nan 0.000 0.442 322 T N 0.245 114.869 114.554 0.116 0.000 2.693 322 T HA 0.720 5.070 4.350 0.000 0.000 0.304 322 T C -1.365 173.394 174.700 0.099 0.000 1.471 322 T CA -0.422 61.763 62.100 0.143 0.000 0.993 322 T CB 1.984 70.984 68.868 0.220 0.000 1.554 322 T HN 0.757 nan 8.240 nan 0.000 0.496 323 G N 0.516 109.339 108.800 0.037 0.000 2.692 323 G HA2 0.723 4.683 3.960 0.000 0.000 0.291 323 G HA3 0.723 4.683 3.960 0.000 0.000 0.291 323 G C -1.522 173.179 174.900 -0.331 0.000 1.423 323 G CA -0.507 44.501 45.100 -0.153 0.000 0.843 323 G HN 1.101 nan 8.290 nan 0.000 0.486 324 I N -2.092 118.105 120.570 -0.622 0.000 2.969 324 I HA 0.677 4.847 4.170 0.000 0.000 0.307 324 I C -1.668 173.808 176.117 -1.068 0.000 1.149 324 I CA -1.189 59.358 61.300 -1.256 0.000 1.008 324 I CB 2.861 40.214 38.000 -1.079 0.000 1.232 324 I HN 0.153 nan 8.210 nan 0.000 0.435 325 D N 3.432 122.959 120.400 -1.456 0.000 2.233 325 D HA 0.404 5.044 4.640 0.000 0.000 0.240 325 D C 0.092 176.048 176.300 -0.573 0.000 1.074 325 D CA 0.051 53.641 54.000 -0.683 0.000 0.838 325 D CB 2.193 42.810 40.800 -0.305 0.000 1.124 325 D HN 0.807 nan 8.370 nan 0.000 0.475 326 T N 0.000 114.310 114.554 -0.406 0.000 3.816 326 T HA 0.000 4.350 4.350 0.000 0.000 0.228 326 T CA 0.000 61.901 62.100 -0.331 0.000 1.349 326 T CB 0.000 68.671 68.868 -0.328 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658