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 3meu_1_B DATA FIRST_RESID 116 DATA SEQUENCE RGVLXTLLQQ SAXTLPLWIG KPGDKPPPLC GAIPASGDYV ARPGDKVAAR DATA SEQUENCE VKAVDGDEQW ILAEVVSYSH ATNKYEVDDI DEEGKERHTL SRRRVIPLPQ DATA SEQUENCE WKANPETDPE ALFQKEQLVL ALYPQTTCFY RALIHAPPQR PQDDYSVLFE DATA SEQUENCE DTSYADGYSP PLNVAQRYVV ACKEPK 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.304 176.300 0.006 0.000 0.893 116 R CA 0.000 56.104 56.100 0.006 0.000 0.921 116 R CB 0.000 30.303 30.300 0.005 0.000 0.687 117 G N 0.942 109.746 108.800 0.007 0.000 2.446 117 G HA2 -0.081 3.878 3.960 -0.003 0.000 0.217 117 G HA3 -0.081 3.878 3.960 -0.003 0.000 0.217 117 G C 1.674 176.581 174.900 0.011 0.000 1.168 117 G CA 1.903 47.008 45.100 0.008 0.000 0.771 117 G HN 0.550 nan 8.290 nan 0.000 0.551 118 V N 0.858 120.779 119.914 0.012 0.000 2.343 118 V HA -0.019 4.100 4.120 -0.003 0.000 0.247 118 V C 1.849 177.953 176.094 0.018 0.000 1.051 118 V CA 0.771 63.080 62.300 0.015 0.000 1.036 118 V CB -0.704 31.128 31.823 0.014 0.000 0.654 118 V HN 0.377 nan 8.190 nan 0.000 0.451 122 L N 1.737 122.986 121.223 0.043 0.000 2.056 122 L HA 0.083 4.421 4.340 -0.003 0.000 0.207 122 L C 2.345 179.265 176.870 0.084 0.000 1.078 122 L CA 1.268 56.140 54.840 0.054 0.000 0.749 122 L CB -0.518 41.569 42.059 0.047 0.000 0.901 122 L HN 0.260 nan 8.230 nan 0.000 0.433 123 L N -0.637 120.638 121.223 0.086 0.000 2.056 123 L HA -0.206 4.132 4.340 -0.003 0.000 0.207 123 L C 2.759 179.766 176.870 0.228 0.000 1.078 123 L CA 1.214 56.140 54.840 0.144 0.000 0.749 123 L CB -0.653 41.425 42.059 0.032 0.000 0.901 123 L HN 0.412 nan 8.230 nan 0.000 0.433 124 Q N 0.046 119.933 119.800 0.146 0.000 2.079 124 Q HA -0.211 4.127 4.340 -0.003 0.000 0.200 124 Q C 2.139 178.204 176.000 0.108 0.000 0.974 124 Q CA 1.470 57.359 55.803 0.143 0.000 0.840 124 Q CB -0.027 28.763 28.738 0.087 0.000 0.898 124 Q HN 0.439 nan 8.270 nan 0.000 0.430 125 Q N -0.109 119.740 119.800 0.083 0.000 2.124 125 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 125 Q C 2.065 178.098 176.000 0.055 0.000 0.977 125 Q CA 1.402 57.240 55.803 0.058 0.000 0.850 125 Q CB -0.418 28.348 28.738 0.047 0.000 0.901 125 Q HN 0.302 nan 8.270 nan 0.000 0.429 126 S N 0.100 115.851 115.700 0.084 0.000 2.368 126 S HA -0.020 4.448 4.470 -0.003 0.000 0.225 126 S C 1.057 175.648 174.600 -0.015 0.000 1.030 126 S CA 0.629 58.868 58.200 0.064 0.000 0.999 126 S CB -0.125 63.157 63.200 0.137 0.000 0.844 126 S HN 0.422 nan 8.310 nan 0.000 0.459 130 L N 5.458 126.668 121.223 -0.022 0.000 2.584 130 L HA 0.370 4.709 4.340 -0.003 0.000 0.272 130 L C -2.157 174.728 176.870 0.026 0.000 1.195 130 L CA -1.014 53.810 54.840 -0.027 0.000 0.920 130 L CB 0.117 42.147 42.059 -0.047 0.000 1.173 130 L HN 0.088 nan 8.230 nan 0.000 0.489 131 P HA 0.112 nan 4.420 nan 0.000 0.275 131 P C -0.635 176.816 177.300 0.252 0.000 1.228 131 P CA -0.461 62.717 63.100 0.131 0.000 0.786 131 P CB 0.742 32.532 31.700 0.150 0.000 0.927 132 L N 2.486 123.827 121.223 0.198 0.000 2.456 132 L HA 0.142 4.481 4.340 -0.003 0.000 0.272 132 L C 1.044 178.095 176.870 0.303 0.000 1.189 132 L CA -0.258 54.707 54.840 0.209 0.000 0.846 132 L CB 0.158 42.267 42.059 0.083 0.000 1.111 132 L HN 0.462 nan 8.230 nan 0.000 0.475 133 W N 4.940 126.292 121.300 0.087 0.000 2.446 133 W HA 0.098 4.756 4.660 -0.004 0.000 0.316 133 W C 0.119 176.564 176.519 -0.122 0.000 1.376 133 W CA -0.769 56.468 57.345 -0.181 0.000 1.300 133 W CB 0.767 29.969 29.460 -0.430 0.000 1.351 133 W HN 0.529 nan 8.180 nan 0.000 0.530 134 I N 5.416 125.461 120.570 -0.875 0.000 2.512 134 I HA 0.044 4.213 4.170 -0.003 0.000 0.247 134 I C 1.875 177.424 176.117 -0.946 0.000 1.094 134 I CA 1.726 62.618 61.300 -0.680 0.000 1.427 134 I CB -1.636 36.108 38.000 -0.426 0.000 1.149 134 I HN 0.742 nan 8.210 nan 0.000 0.438 135 G N 2.557 110.436 108.800 -1.535 0.000 2.547 135 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.271 135 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.271 135 G C -0.002 174.640 174.900 -0.430 0.000 1.209 135 G CA 0.446 44.939 45.100 -1.012 0.000 0.959 135 G HN 0.646 nan 8.290 nan 0.000 0.563 136 K N -0.926 119.355 120.400 -0.200 0.000 2.551 136 K HA 0.634 4.953 4.320 -0.003 0.000 0.269 136 K C -3.375 173.184 176.600 -0.069 0.000 0.949 136 K CA -1.756 54.457 56.287 -0.124 0.000 0.849 136 K CB 1.924 34.373 32.500 -0.086 0.000 1.411 136 K HN 0.409 nan 8.250 nan 0.000 0.432 137 P HA 0.078 nan 4.420 nan 0.000 0.264 137 P C 0.542 177.828 177.300 -0.024 0.000 1.193 137 P CA 1.346 64.423 63.100 -0.038 0.000 0.763 137 P CB 0.606 32.283 31.700 -0.038 0.000 0.810 138 G N 0.270 109.062 108.800 -0.015 0.000 2.213 138 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.226 138 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.226 138 G C 0.167 175.068 174.900 0.001 0.000 0.992 138 G CA 0.089 45.184 45.100 -0.008 0.000 0.632 138 G HN 0.884 nan 8.290 nan 0.000 0.511 139 D N 0.243 120.650 120.400 0.012 0.000 2.326 139 D HA 0.793 5.432 4.640 -0.003 0.000 0.251 139 D C 0.023 176.349 176.300 0.044 0.000 1.023 139 D CA 0.201 54.223 54.000 0.037 0.000 0.966 139 D CB 1.250 42.096 40.800 0.076 0.000 1.156 139 D HN 0.470 nan 8.370 nan 0.000 0.494 140 K N 0.457 120.873 120.400 0.027 0.000 2.208 140 K HA 0.537 4.856 4.320 -0.003 0.000 0.247 140 K C -2.507 174.055 176.600 -0.063 0.000 0.953 140 K CA -1.459 54.818 56.287 -0.016 0.000 0.837 140 K CB 1.997 34.467 32.500 -0.050 0.000 1.131 140 K HN 0.372 nan 8.250 nan 0.000 0.431 141 P HA 0.182 nan 4.420 nan 0.000 0.271 141 P C -2.618 174.337 177.300 -0.575 0.000 1.218 141 P CA -1.083 61.740 63.100 -0.461 0.000 0.780 141 P CB 0.280 31.778 31.700 -0.336 0.000 0.901 142 P HA 0.294 nan 4.420 nan 0.000 0.276 142 P C -2.632 174.414 177.300 -0.424 0.000 1.252 142 P CA -2.022 60.663 63.100 -0.692 0.000 0.802 142 P CB -0.983 30.099 31.700 -1.030 0.000 1.035 143 P HA 0.037 nan 4.420 nan 0.000 0.264 143 P C 0.553 177.801 177.300 -0.086 0.000 1.183 143 P CA 0.616 63.611 63.100 -0.175 0.000 0.763 143 P CB -0.048 31.549 31.700 -0.171 0.000 0.807 144 L N -1.114 120.059 121.223 -0.084 0.000 4.937 144 L HA -0.228 4.111 4.340 -0.003 0.000 0.422 144 L C 0.438 177.429 176.870 0.202 0.000 1.059 144 L CA -0.052 54.791 54.840 0.005 0.000 1.111 144 L CB -2.298 39.721 42.059 -0.066 0.000 2.033 144 L HN 0.464 nan 8.230 nan 0.000 0.708 145 C N 1.839 121.201 119.300 0.104 0.000 2.442 145 C HA 0.546 5.005 4.460 -0.003 0.000 0.362 145 C C 1.969 176.958 174.990 -0.002 0.000 1.242 145 C CA 0.552 59.621 59.018 0.086 0.000 1.741 145 C CB -0.686 26.867 27.740 -0.312 0.000 2.378 145 C HN 0.880 nan 8.230 nan 0.000 0.549 146 G N 5.241 114.080 108.800 0.065 0.000 2.629 146 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.313 146 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.313 146 G C 1.129 175.953 174.900 -0.127 0.000 1.217 146 G CA 0.627 45.730 45.100 0.006 0.000 0.994 146 G HN 1.958 nan 8.290 nan 0.000 0.549 147 A N -0.260 122.336 122.820 -0.374 0.000 2.238 147 A HA 0.498 4.816 4.320 -0.003 0.000 0.208 147 A C 1.211 178.562 177.584 -0.389 0.000 1.177 147 A CA 0.733 52.312 52.037 -0.763 0.000 0.804 147 A CB -0.141 17.918 19.000 -1.569 0.000 0.823 147 A HN 0.665 nan 8.150 nan 0.000 0.482 148 I N 1.672 122.097 120.570 -0.241 0.000 2.587 148 I HA 0.125 4.294 4.170 -0.003 0.000 0.284 148 I C -2.382 173.653 176.117 -0.137 0.000 1.134 148 I CA -2.441 58.752 61.300 -0.178 0.000 1.410 148 I CB -0.306 37.586 38.000 -0.180 0.000 1.392 148 I HN 0.007 nan 8.210 nan 0.000 0.545 149 P HA 0.121 nan 4.420 nan 0.000 0.272 149 P C -0.194 177.033 177.300 -0.123 0.000 1.230 149 P CA -0.352 62.698 63.100 -0.084 0.000 0.788 149 P CB 0.564 32.234 31.700 -0.050 0.000 0.949 150 A N 2.195 124.925 122.820 -0.149 0.000 2.547 150 A HA 0.261 4.579 4.320 -0.003 0.000 0.233 150 A C 0.747 178.249 177.584 -0.136 0.000 1.067 150 A CA 0.236 52.120 52.037 -0.255 0.000 0.763 150 A CB -0.787 18.065 19.000 -0.246 0.000 1.007 150 A HN 0.644 nan 8.150 nan 0.000 0.506 151 S N 1.301 116.918 115.700 -0.139 0.000 2.576 151 S HA 0.406 4.874 4.470 -0.003 0.000 0.272 151 S C 0.747 175.378 174.600 0.051 0.000 1.352 151 S CA -0.237 57.951 58.200 -0.020 0.000 1.021 151 S CB 0.215 63.428 63.200 0.022 0.000 0.887 151 S HN 1.780 nan 8.310 nan 0.000 0.542 152 G N 0.201 109.025 108.800 0.041 0.000 2.265 152 G HA2 0.279 4.237 3.960 -0.003 0.000 0.240 152 G HA3 0.279 4.237 3.960 -0.003 0.000 0.240 152 G C 0.253 175.199 174.900 0.077 0.000 1.270 152 G CA 0.284 45.415 45.100 0.052 0.000 0.901 152 G HN 1.089 nan 8.290 nan 0.000 0.507 153 D N -0.660 119.788 120.400 0.081 0.000 3.012 153 D HA -0.228 4.411 4.640 -0.003 0.000 0.222 153 D C 0.142 176.486 176.300 0.074 0.000 1.167 153 D CA 0.942 54.981 54.000 0.064 0.000 0.854 153 D CB -1.604 39.217 40.800 0.036 0.000 1.107 153 D HN 0.570 nan 8.370 nan 0.000 0.421 154 Y N -0.117 120.177 120.300 -0.010 0.000 2.597 154 Y HA 0.338 4.886 4.550 -0.002 0.000 0.336 154 Y C -0.038 175.848 175.900 -0.022 0.000 1.216 154 Y CA 0.120 58.211 58.100 -0.014 0.000 1.463 154 Y CB 0.682 39.147 38.460 0.008 0.000 1.303 154 Y HN -0.111 nan 8.280 nan 0.000 0.576 155 V N 6.827 126.304 119.914 -0.730 0.000 2.444 155 V HA 0.579 4.698 4.120 -0.003 0.000 0.294 155 V C 0.029 175.613 176.094 -0.849 0.000 1.022 155 V CA -0.894 61.025 62.300 -0.635 0.000 0.850 155 V CB 0.853 32.226 31.823 -0.750 0.000 0.992 155 V HN 1.045 nan 8.190 nan 0.000 0.426 156 A N 5.597 128.245 122.820 -0.287 0.000 2.425 156 A HA 0.627 4.946 4.320 -0.003 0.000 0.242 156 A C 0.221 177.800 177.584 -0.008 0.000 1.077 156 A CA -0.042 51.930 52.037 -0.108 0.000 0.781 156 A CB 0.208 19.240 19.000 0.053 0.000 1.020 156 A HN 0.811 nan 8.150 nan 0.000 0.494 157 R N 1.002 121.502 120.500 0.001 0.000 2.536 157 R HA 0.510 4.848 4.340 -0.003 0.000 0.279 157 R C -2.779 173.558 176.300 0.062 0.000 1.001 157 R CA -2.033 54.081 56.100 0.023 0.000 1.027 157 R CB 0.127 30.434 30.300 0.012 0.000 1.096 157 R HN 0.406 nan 8.270 nan 0.000 0.502 158 P HA 0.034 nan 4.420 nan 0.000 0.262 158 P C 0.438 177.768 177.300 0.050 0.000 1.182 158 P CA 1.152 64.294 63.100 0.071 0.000 0.761 158 P CB 0.616 32.356 31.700 0.065 0.000 0.795 159 G N 2.069 110.898 108.800 0.049 0.000 2.241 159 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.244 159 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.244 159 G C -0.011 174.911 174.900 0.037 0.000 0.998 159 G CA -0.275 44.849 45.100 0.040 0.000 0.621 159 G HN 0.500 nan 8.290 nan 0.000 0.519 160 D N 1.851 122.274 120.400 0.037 0.000 2.414 160 D HA 0.437 5.075 4.640 -0.003 0.000 0.242 160 D C 0.738 177.064 176.300 0.043 0.000 1.129 160 D CA 0.207 54.229 54.000 0.036 0.000 0.885 160 D CB 0.711 41.541 40.800 0.050 0.000 1.198 160 D HN 0.162 nan 8.370 nan 0.000 0.437 161 K N 0.970 121.403 120.400 0.055 0.000 2.218 161 K HA 0.450 4.769 4.320 -0.003 0.000 0.276 161 K C 0.009 176.659 176.600 0.083 0.000 1.022 161 K CA -0.626 55.717 56.287 0.092 0.000 0.946 161 K CB 1.245 33.831 32.500 0.143 0.000 1.000 161 K HN 0.333 nan 8.250 nan 0.000 0.468 162 V N -2.388 117.579 119.914 0.089 0.000 3.159 162 V HA 0.801 4.920 4.120 -0.003 0.000 0.308 162 V C -0.708 175.428 176.094 0.071 0.000 1.190 162 V CA -1.407 60.918 62.300 0.041 0.000 1.037 162 V CB 1.852 33.652 31.823 -0.038 0.000 1.060 162 V HN 0.737 nan 8.190 nan 0.000 0.437 163 A N 1.528 124.302 122.820 -0.078 0.000 2.328 163 A HA 0.939 5.258 4.320 -0.003 0.000 0.284 163 A C 0.243 177.967 177.584 0.233 0.000 1.160 163 A CA 0.060 52.019 52.037 -0.130 0.000 0.818 163 A CB 0.516 19.017 19.000 -0.832 0.000 1.087 163 A HN 2.368 nan 8.150 nan 0.000 0.504 164 A N 2.856 125.837 122.820 0.267 0.000 2.343 164 A HA 0.669 4.987 4.320 -0.003 0.000 0.308 164 A C -0.014 177.442 177.584 -0.214 0.000 1.092 164 A CA -0.672 51.402 52.037 0.063 0.000 0.751 164 A CB 0.766 19.757 19.000 -0.015 0.000 1.203 164 A HN 0.866 nan 8.150 nan 0.000 0.452 165 R N 2.775 122.830 120.500 -0.742 0.000 2.205 165 R HA 0.483 4.821 4.340 -0.003 0.000 0.342 165 R C -1.369 174.576 176.300 -0.592 0.000 1.058 165 R CA -0.099 55.312 56.100 -1.148 0.000 0.904 165 R CB 0.429 29.614 30.300 -1.859 0.000 1.089 165 R HN 0.479 nan 8.270 nan 0.000 0.471 166 V N 5.468 125.106 119.914 -0.460 0.000 2.370 166 V HA 0.200 4.318 4.120 -0.003 0.000 0.279 166 V C 0.128 176.064 176.094 -0.264 0.000 1.029 166 V CA -0.615 61.465 62.300 -0.367 0.000 0.870 166 V CB 1.460 33.004 31.823 -0.464 0.000 0.984 166 V HN 0.614 nan 8.190 nan 0.000 0.451 167 K N 4.298 124.582 120.400 -0.193 0.000 2.262 167 K HA 0.646 4.964 4.320 -0.003 0.000 0.282 167 K C 0.265 176.819 176.600 -0.077 0.000 1.066 167 K CA -0.334 55.877 56.287 -0.126 0.000 0.901 167 K CB 0.978 33.417 32.500 -0.100 0.000 1.089 167 K HN 0.836 nan 8.250 nan 0.000 0.476 168 A N 3.259 126.041 122.820 -0.063 0.000 2.327 168 A HA 0.037 4.355 4.320 -0.003 0.000 0.255 168 A C 1.236 178.809 177.584 -0.019 0.000 1.099 168 A CA -0.351 51.668 52.037 -0.031 0.000 0.801 168 A CB 0.801 19.784 19.000 -0.027 0.000 1.062 168 A HN 0.717 nan 8.150 nan 0.000 0.496 169 V N 0.443 120.354 119.914 -0.006 0.000 2.469 169 V HA -0.170 3.949 4.120 -0.003 0.000 0.251 169 V C 1.788 177.876 176.094 -0.009 0.000 1.064 169 V CA 2.913 65.210 62.300 -0.005 0.000 1.066 169 V CB -0.811 31.012 31.823 -0.000 0.000 0.667 169 V HN 1.037 nan 8.190 nan 0.000 0.461 170 D N -1.079 119.315 120.400 -0.011 0.000 2.349 170 D HA 0.186 4.825 4.640 -0.003 0.000 0.224 170 D C 1.474 177.766 176.300 -0.015 0.000 1.029 170 D CA 0.989 54.983 54.000 -0.011 0.000 0.879 170 D CB 0.189 40.984 40.800 -0.009 0.000 0.906 170 D HN 0.656 nan 8.370 nan 0.000 0.528 171 G N 0.434 109.222 108.800 -0.021 0.000 2.213 171 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.236 171 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.236 171 G C -0.073 174.807 174.900 -0.033 0.000 0.991 171 G CA 0.046 45.130 45.100 -0.026 0.000 0.629 171 G HN 0.615 nan 8.290 nan 0.000 0.517 172 D N 1.457 121.838 120.400 -0.031 0.000 2.424 172 D HA 0.432 5.070 4.640 -0.003 0.000 0.244 172 D C 0.206 176.469 176.300 -0.061 0.000 1.134 172 D CA 0.280 54.260 54.000 -0.033 0.000 0.881 172 D CB 0.458 41.245 40.800 -0.021 0.000 1.191 172 D HN 0.198 nan 8.370 nan 0.000 0.445 173 E N 2.550 122.710 120.200 -0.067 0.000 2.151 173 E HA 0.286 4.635 4.350 -0.003 0.000 0.275 173 E C -0.846 175.679 176.600 -0.126 0.000 0.936 173 E CA -0.707 55.617 56.400 -0.128 0.000 0.777 173 E CB 1.791 31.413 29.700 -0.131 0.000 1.108 173 E HN 0.368 nan 8.360 nan 0.000 0.401 174 Q N 2.513 122.197 119.800 -0.194 0.000 2.285 174 Q HA 0.291 4.630 4.340 -0.003 0.000 0.269 174 Q C -1.931 173.943 176.000 -0.210 0.000 1.030 174 Q CA -0.511 55.201 55.803 -0.151 0.000 0.788 174 Q CB 0.918 29.592 28.738 -0.106 0.000 1.266 174 Q HN 0.422 nan 8.270 nan 0.000 0.438 175 W N 5.752 126.985 121.300 -0.112 0.000 2.311 175 W HA 0.487 5.146 4.660 -0.002 0.000 0.310 175 W C 0.242 176.785 176.519 0.040 0.000 1.274 175 W CA -0.356 56.956 57.345 -0.054 0.000 1.215 175 W CB 0.462 29.889 29.460 -0.055 0.000 1.227 175 W HN 0.595 nan 8.180 nan 0.000 0.523 176 I N 1.600 122.339 120.570 0.282 0.000 2.957 176 I HA 0.611 4.780 4.170 -0.003 0.000 0.310 176 I C -1.027 175.323 176.117 0.388 0.000 1.063 176 I CA -1.655 59.788 61.300 0.237 0.000 1.033 176 I CB 1.533 39.561 38.000 0.047 0.000 1.230 176 I HN 0.139 nan 8.210 nan 0.000 0.447 177 L N 4.139 125.541 121.223 0.299 0.000 2.360 177 L HA 0.784 5.123 4.340 -0.003 0.000 0.276 177 L C -0.073 176.901 176.870 0.173 0.000 1.121 177 L CA 0.543 55.569 54.840 0.310 0.000 0.845 177 L CB 0.415 42.527 42.059 0.087 0.000 1.143 177 L HN 0.951 nan 8.230 nan 0.000 0.452 178 A N 4.491 127.413 122.820 0.169 0.000 2.583 178 A HA 0.732 5.051 4.320 -0.003 0.000 0.289 178 A C -1.319 176.324 177.584 0.097 0.000 1.151 178 A CA -0.656 51.449 52.037 0.114 0.000 0.695 178 A CB 1.183 20.239 19.000 0.093 0.000 1.290 178 A HN 0.675 nan 8.150 nan 0.000 0.419 179 E N 0.299 120.545 120.200 0.076 0.000 2.234 179 E HA 0.552 4.901 4.350 -0.003 0.000 0.266 179 E C -1.349 175.278 176.600 0.046 0.000 0.877 179 E CA -0.638 55.798 56.400 0.061 0.000 0.758 179 E CB 1.907 31.646 29.700 0.064 0.000 1.170 179 E HN 0.475 nan 8.360 nan 0.000 0.415 180 V N 4.634 124.565 119.914 0.028 0.000 2.585 180 V HA -0.022 4.096 4.120 -0.003 0.000 0.296 180 V C 1.039 177.179 176.094 0.077 0.000 1.035 180 V CA 0.170 62.494 62.300 0.039 0.000 1.084 180 V CB 1.184 33.027 31.823 0.034 0.000 0.953 180 V HN 0.701 nan 8.190 nan 0.000 0.483 181 V N 3.232 123.207 119.914 0.101 0.000 2.581 181 V HA 0.155 4.273 4.120 -0.003 0.000 0.240 181 V C 0.751 176.911 176.094 0.109 0.000 1.054 181 V CA 1.399 63.752 62.300 0.089 0.000 1.076 181 V CB 0.799 32.665 31.823 0.072 0.000 0.748 181 V HN 1.005 nan 8.190 nan 0.000 0.474 182 S N -1.380 114.415 115.700 0.159 0.000 2.611 182 S HA 0.608 5.076 4.470 -0.003 0.000 0.268 182 S C -1.595 173.159 174.600 0.257 0.000 1.156 182 S CA -0.605 57.693 58.200 0.163 0.000 0.817 182 S CB 2.023 65.276 63.200 0.087 0.000 1.122 182 S HN 0.276 nan 8.310 nan 0.000 0.466 183 Y N 0.840 121.172 120.300 0.053 0.000 2.442 183 Y HA 0.728 5.277 4.550 -0.002 0.000 0.344 183 Y C -0.774 175.097 175.900 -0.048 0.000 0.976 183 Y CA -0.378 57.690 58.100 -0.053 0.000 1.040 183 Y CB 2.212 40.576 38.460 -0.159 0.000 1.228 183 Y HN 0.969 nan 8.280 nan 0.000 0.451 184 S N 3.941 119.065 115.700 -0.960 0.000 2.474 184 S HA 0.190 4.659 4.470 -0.003 0.000 0.321 184 S C 0.218 174.269 174.600 -0.916 0.000 1.080 184 S CA -0.439 57.370 58.200 -0.652 0.000 1.106 184 S CB 0.384 63.364 63.200 -0.367 0.000 0.984 184 S HN 0.975 nan 8.310 nan 0.000 0.464 185 H N 4.866 123.639 119.070 -0.494 0.000 2.457 185 H HA 0.143 4.698 4.556 -0.003 0.000 0.294 185 H C 1.965 177.191 175.328 -0.169 0.000 1.064 185 H CA 2.008 57.936 56.048 -0.199 0.000 1.330 185 H CB -0.047 29.729 29.762 0.022 0.000 1.395 185 H HN 0.724 nan 8.280 nan 0.000 0.541 186 A N -0.626 122.088 122.820 -0.177 0.000 1.908 186 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 186 A C 2.384 179.840 177.584 -0.213 0.000 1.181 186 A CA 2.504 54.438 52.037 -0.171 0.000 0.627 186 A CB -0.808 18.128 19.000 -0.106 0.000 0.818 186 A HN 0.645 nan 8.150 nan 0.000 0.445 187 T N -5.877 108.531 114.554 -0.244 0.000 2.975 187 T HA 0.192 4.540 4.350 -0.003 0.000 0.257 187 T C 0.584 175.155 174.700 -0.216 0.000 1.003 187 T CA 0.678 62.659 62.100 -0.199 0.000 0.932 187 T CB -0.039 68.733 68.868 -0.160 0.000 1.087 187 T HN 0.453 nan 8.240 nan 0.000 0.512 188 N N 1.105 119.609 118.700 -0.326 0.000 2.754 188 N HA -0.154 4.585 4.740 -0.003 0.000 0.248 188 N C -0.940 174.455 175.510 -0.191 0.000 1.093 188 N CA 0.718 53.628 53.050 -0.234 0.000 0.699 188 N CB -1.389 37.061 38.487 -0.062 0.000 1.016 188 N HN 0.703 nan 8.380 nan 0.000 0.552 189 K N 0.019 120.221 120.400 -0.330 0.000 2.395 189 K HA 0.420 4.738 4.320 -0.003 0.000 0.247 189 K C -0.787 175.696 176.600 -0.194 0.000 0.973 189 K CA -0.682 55.511 56.287 -0.156 0.000 0.828 189 K CB 1.114 33.567 32.500 -0.078 0.000 1.272 189 K HN 0.018 nan 8.250 nan 0.000 0.439 190 Y N 1.076 121.415 120.300 0.066 0.000 2.376 190 Y HA 0.205 4.753 4.550 -0.003 0.000 0.325 190 Y C 0.238 176.165 175.900 0.046 0.000 1.199 190 Y CA -0.408 57.748 58.100 0.094 0.000 1.206 190 Y CB 1.234 39.772 38.460 0.129 0.000 1.229 190 Y HN 0.413 nan 8.280 nan 0.000 0.480 191 E N 1.750 122.090 120.200 0.234 0.000 2.191 191 E HA 0.550 4.898 4.350 -0.003 0.000 0.278 191 E C -1.185 175.508 176.600 0.156 0.000 0.972 191 E CA -0.864 55.628 56.400 0.152 0.000 0.804 191 E CB 1.817 31.569 29.700 0.087 0.000 1.110 191 E HN 0.441 nan 8.360 nan 0.000 0.394 192 V N -0.625 119.365 119.914 0.126 0.000 2.962 192 V HA 0.568 4.686 4.120 -0.003 0.000 0.313 192 V C -1.085 175.077 176.094 0.114 0.000 1.099 192 V CA -1.012 61.346 62.300 0.098 0.000 0.971 192 V CB 2.320 34.180 31.823 0.061 0.000 1.028 192 V HN 0.446 nan 8.190 nan 0.000 0.430 193 D N 2.089 122.546 120.400 0.096 0.000 2.308 193 D HA 0.343 4.982 4.640 -0.003 0.000 0.242 193 D C -0.666 175.704 176.300 0.117 0.000 1.059 193 D CA 0.117 54.173 54.000 0.094 0.000 0.830 193 D CB 1.720 42.554 40.800 0.058 0.000 1.161 193 D HN 0.821 nan 8.370 nan 0.000 0.494 194 D N 1.991 122.485 120.400 0.158 0.000 2.533 194 D HA -0.111 4.527 4.640 -0.003 0.000 0.236 194 D C 1.216 177.567 176.300 0.084 0.000 1.137 194 D CA -0.186 53.894 54.000 0.132 0.000 0.867 194 D CB 0.838 41.736 40.800 0.163 0.000 1.170 194 D HN 0.226 nan 8.370 nan 0.000 0.474 195 I N 3.287 123.900 120.570 0.073 0.000 2.567 195 I HA -0.233 3.935 4.170 -0.003 0.000 0.257 195 I C 1.761 177.903 176.117 0.042 0.000 1.184 195 I CA 1.104 62.438 61.300 0.058 0.000 1.451 195 I CB -0.247 37.786 38.000 0.055 0.000 1.089 195 I HN 0.493 nan 8.210 nan 0.000 0.441 196 D N 1.392 121.815 120.400 0.038 0.000 2.348 196 D HA -0.077 4.561 4.640 -0.003 0.000 0.216 196 D C 1.282 177.599 176.300 0.029 0.000 0.970 196 D CA 1.207 55.224 54.000 0.028 0.000 0.889 196 D CB -0.382 40.431 40.800 0.023 0.000 0.912 196 D HN 0.430 nan 8.370 nan 0.000 0.524 197 E N -2.105 118.116 120.200 0.035 0.000 3.253 197 E HA -0.236 4.113 4.350 -0.003 0.000 0.284 197 E C 0.385 176.997 176.600 0.020 0.000 0.958 197 E CA 1.836 58.252 56.400 0.027 0.000 0.917 197 E CB -2.615 27.099 29.700 0.024 0.000 1.466 197 E HN 1.078 nan 8.360 nan 0.000 0.455 198 E N -0.956 119.257 120.200 0.022 0.000 2.277 198 E HA 0.722 5.070 4.350 -0.003 0.000 0.274 198 E C 1.898 178.505 176.600 0.012 0.000 1.022 198 E CA 0.692 57.101 56.400 0.016 0.000 0.853 198 E CB 0.344 30.055 29.700 0.018 0.000 1.086 198 E HN 2.038 nan 8.360 nan 0.000 0.397 199 G N 1.972 110.775 108.800 0.005 0.000 2.660 199 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.321 199 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.321 199 G C 0.145 175.037 174.900 -0.014 0.000 1.246 199 G CA 0.585 45.684 45.100 -0.002 0.000 1.000 199 G HN 0.775 nan 8.290 nan 0.000 0.550 200 K N 2.737 123.122 120.400 -0.025 0.000 2.257 200 K HA 0.234 4.552 4.320 -0.003 0.000 0.270 200 K C 1.377 177.918 176.600 -0.099 0.000 1.098 200 K CA 0.256 56.506 56.287 -0.061 0.000 0.943 200 K CB 1.418 33.875 32.500 -0.071 0.000 1.316 200 K HN 0.798 nan 8.250 nan 0.000 0.447 201 E N 2.048 122.200 120.200 -0.080 0.000 2.435 201 E HA -0.089 4.260 4.350 -0.003 0.000 0.195 201 E C 0.225 176.736 176.600 -0.148 0.000 1.029 201 E CA 0.302 56.671 56.400 -0.051 0.000 0.865 201 E CB 0.351 30.055 29.700 0.006 0.000 0.833 201 E HN 0.254 nan 8.360 nan 0.000 0.510 202 R N 0.661 121.006 120.500 -0.258 0.000 2.404 202 R HA 0.202 4.541 4.340 -0.003 0.000 0.291 202 R C -0.702 175.296 176.300 -0.503 0.000 1.025 202 R CA -0.278 55.685 56.100 -0.227 0.000 0.991 202 R CB 0.648 30.882 30.300 -0.109 0.000 1.053 202 R HN 0.109 nan 8.270 nan 0.000 0.479 203 H N 1.787 120.864 119.070 0.011 0.000 2.771 203 H HA 0.220 4.775 4.556 -0.003 0.000 0.361 203 H C -0.854 174.486 175.328 0.020 0.000 1.108 203 H CA -0.756 55.295 56.048 0.005 0.000 1.201 203 H CB 2.360 32.117 29.762 -0.008 0.000 1.681 203 H HN 0.540 nan 8.280 nan 0.000 0.534 204 T N 4.722 119.345 114.554 0.115 0.000 2.744 204 T HA 0.507 4.856 4.350 -0.003 0.000 0.291 204 T C 0.321 175.074 174.700 0.088 0.000 0.957 204 T CA -0.520 61.632 62.100 0.086 0.000 1.002 204 T CB 0.340 69.230 68.868 0.037 0.000 0.919 204 T HN 0.240 nan 8.240 nan 0.000 0.468 205 L N 2.441 123.732 121.223 0.114 0.000 2.445 205 L HA 0.498 4.836 4.340 -0.003 0.000 0.262 205 L C 0.623 177.578 176.870 0.142 0.000 0.974 205 L CA -1.200 53.701 54.840 0.101 0.000 0.822 205 L CB 2.338 44.453 42.059 0.093 0.000 1.339 205 L HN 0.696 nan 8.230 nan 0.000 0.409 206 S N 1.008 116.763 115.700 0.092 0.000 2.576 206 S HA 0.160 4.628 4.470 -0.003 0.000 0.272 206 S C 0.999 175.729 174.600 0.215 0.000 1.352 206 S CA -0.296 57.970 58.200 0.109 0.000 1.021 206 S CB 0.945 64.182 63.200 0.061 0.000 0.887 206 S HN 0.698 nan 8.310 nan 0.000 0.542 207 R N 1.270 121.901 120.500 0.218 0.000 2.105 207 R HA -0.128 4.211 4.340 -0.003 0.000 0.239 207 R C 2.522 178.986 176.300 0.273 0.000 1.135 207 R CA 1.852 58.151 56.100 0.332 0.000 0.967 207 R CB -0.410 30.018 30.300 0.214 0.000 0.861 207 R HN 0.870 nan 8.270 nan 0.000 0.442 208 R N 0.629 121.239 120.500 0.182 0.000 2.316 208 R HA -0.032 4.306 4.340 -0.003 0.000 0.202 208 R C 1.152 177.574 176.300 0.203 0.000 1.029 208 R CA 0.965 57.170 56.100 0.176 0.000 1.018 208 R CB -0.066 30.310 30.300 0.127 0.000 0.888 208 R HN 0.104 nan 8.270 nan 0.000 0.471 209 R N 0.843 121.421 120.500 0.130 0.000 2.356 209 R HA 0.213 4.552 4.340 -0.003 0.000 0.234 209 R C -0.624 175.733 176.300 0.096 0.000 0.929 209 R CA -0.036 56.050 56.100 -0.022 0.000 1.084 209 R CB 0.987 31.197 30.300 -0.149 0.000 1.105 209 R HN -0.019 nan 8.270 nan 0.000 0.515 210 V N 1.856 121.911 119.914 0.235 0.000 2.525 210 V HA 0.374 4.493 4.120 -0.003 0.000 0.299 210 V C -0.464 175.729 176.094 0.164 0.000 1.034 210 V CA -0.702 61.686 62.300 0.147 0.000 0.863 210 V CB 2.207 33.930 31.823 -0.167 0.000 0.999 210 V HN 0.091 nan 8.190 nan 0.000 0.423 211 I N 7.442 128.078 120.570 0.111 0.000 2.355 211 I HA 0.404 4.572 4.170 -0.003 0.000 0.288 211 I C -2.297 173.798 176.117 -0.037 0.000 0.999 211 I CA -2.104 59.182 61.300 -0.024 0.000 1.163 211 I CB 2.454 40.311 38.000 -0.238 0.000 1.316 211 I HN 0.397 nan 8.210 nan 0.000 0.454 212 P HA 0.136 nan 4.420 nan 0.000 0.271 212 P C -0.451 176.847 177.300 -0.005 0.000 1.220 212 P CA -0.032 63.090 63.100 0.037 0.000 0.768 212 P CB 0.707 32.478 31.700 0.119 0.000 0.848 213 L N 5.098 126.333 121.223 0.019 0.000 2.464 213 L HA 0.256 4.595 4.340 -0.003 0.000 0.264 213 L C -1.673 175.203 176.870 0.010 0.000 1.199 213 L CA -2.017 52.848 54.840 0.041 0.000 0.818 213 L CB -0.348 41.778 42.059 0.113 0.000 1.102 213 L HN 0.220 nan 8.230 nan 0.000 0.473 214 P HA 0.014 nan 4.420 nan 0.000 0.267 214 P C -0.540 176.727 177.300 -0.054 0.000 1.200 214 P CA 0.003 63.110 63.100 0.012 0.000 0.772 214 P CB 0.533 32.273 31.700 0.066 0.000 0.855 215 Q N 0.250 119.970 119.800 -0.134 0.000 2.319 215 Q HA 0.112 4.450 4.340 -0.003 0.000 0.209 215 Q C -0.180 175.475 176.000 -0.574 0.000 0.884 215 Q CA 0.559 56.096 55.803 -0.443 0.000 0.938 215 Q CB 0.432 28.709 28.738 -0.768 0.000 1.098 215 Q HN 0.576 nan 8.270 nan 0.000 0.517 216 W N 0.816 122.122 121.300 0.009 0.000 3.033 216 W HA 0.409 5.069 4.660 -0.001 0.000 0.336 216 W C -0.528 176.014 176.519 0.038 0.000 1.173 216 W CA -0.966 56.415 57.345 0.059 0.000 1.185 216 W CB 1.087 30.634 29.460 0.144 0.000 1.425 216 W HN -0.260 nan 8.180 nan 0.000 0.536 217 K N 1.575 122.147 120.400 0.286 0.000 2.350 217 K HA 0.418 4.736 4.320 -0.003 0.000 0.279 217 K C 0.272 176.989 176.600 0.194 0.000 1.027 217 K CA -0.214 56.178 56.287 0.176 0.000 0.969 217 K CB 0.963 33.528 32.500 0.110 0.000 0.954 217 K HN 0.426 nan 8.250 nan 0.000 0.474 218 A N 3.194 126.083 122.820 0.114 0.000 2.409 218 A HA 0.045 4.364 4.320 -0.003 0.000 0.262 218 A C 0.003 177.614 177.584 0.045 0.000 1.113 218 A CA -0.424 51.660 52.037 0.078 0.000 0.790 218 A CB 0.056 19.065 19.000 0.015 0.000 1.046 218 A HN 0.705 nan 8.150 nan 0.000 0.496 219 N N 3.033 121.765 118.700 0.054 0.000 2.411 219 N HA 0.253 4.992 4.740 -0.003 0.000 0.259 219 N C -1.980 173.524 175.510 -0.009 0.000 1.103 219 N CA -2.152 50.906 53.050 0.014 0.000 0.954 219 N CB 1.198 39.690 38.487 0.007 0.000 1.085 219 N HN 0.191 nan 8.380 nan 0.000 0.485 220 P HA -0.099 nan 4.420 nan 0.000 0.219 220 P C 0.696 177.979 177.300 -0.028 0.000 1.146 220 P CA 0.944 64.021 63.100 -0.038 0.000 0.808 220 P CB 0.444 32.112 31.700 -0.053 0.000 0.779 221 E N -0.753 119.432 120.200 -0.026 0.000 2.358 221 E HA -0.082 4.267 4.350 -0.003 0.000 0.195 221 E C 1.446 178.031 176.600 -0.024 0.000 1.010 221 E CA 1.530 57.915 56.400 -0.025 0.000 0.856 221 E CB -0.504 29.180 29.700 -0.027 0.000 0.795 221 E HN 0.289 nan 8.360 nan 0.000 0.504 222 T N -4.456 110.086 114.554 -0.020 0.000 2.980 222 T HA 0.176 4.525 4.350 -0.003 0.000 0.252 222 T C 0.380 175.078 174.700 -0.003 0.000 0.962 222 T CA -0.237 61.852 62.100 -0.017 0.000 0.932 222 T CB 0.213 69.063 68.868 -0.030 0.000 1.188 222 T HN -0.099 nan 8.240 nan 0.000 0.500 223 D N 2.491 122.894 120.400 0.005 0.000 2.945 223 D HA 0.223 4.861 4.640 -0.003 0.000 0.369 223 D C -1.954 174.339 176.300 -0.013 0.000 1.294 223 D CA -1.138 52.867 54.000 0.009 0.000 0.778 223 D CB 1.588 42.417 40.800 0.049 0.000 1.188 223 D HN 0.256 nan 8.370 nan 0.000 0.479 224 P HA -0.179 nan 4.420 nan 0.000 0.221 224 P C 1.400 178.682 177.300 -0.030 0.000 1.145 224 P CA 1.027 64.112 63.100 -0.025 0.000 0.795 224 P CB 0.316 32.003 31.700 -0.021 0.000 0.775 225 E N 0.635 120.815 120.200 -0.034 0.000 2.338 225 E HA -0.098 4.251 4.350 -0.003 0.000 0.197 225 E C 1.306 177.859 176.600 -0.077 0.000 1.007 225 E CA 1.104 57.476 56.400 -0.047 0.000 0.849 225 E CB -0.814 28.860 29.700 -0.044 0.000 0.774 225 E HN 0.208 nan 8.360 nan 0.000 0.506 226 A N 1.140 123.911 122.820 -0.082 0.000 2.460 226 A HA 0.389 4.707 4.320 -0.003 0.000 0.258 226 A C 0.534 178.031 177.584 -0.145 0.000 1.300 226 A CA -0.402 51.559 52.037 -0.127 0.000 0.913 226 A CB -0.094 18.840 19.000 -0.110 0.000 1.031 226 A HN 0.123 nan 8.150 nan 0.000 0.512 227 L N -0.497 120.668 121.223 -0.097 0.000 2.334 227 L HA 0.551 4.890 4.340 -0.003 0.000 0.273 227 L C -0.533 176.330 176.870 -0.011 0.000 1.013 227 L CA -1.056 53.776 54.840 -0.012 0.000 0.816 227 L CB 1.406 43.489 42.059 0.040 0.000 1.278 227 L HN 0.228 nan 8.230 nan 0.000 0.431 228 F N 1.018 121.116 119.950 0.246 0.000 2.553 228 F HA 0.139 4.665 4.527 -0.002 0.000 0.356 228 F C 0.787 176.671 175.800 0.140 0.000 1.142 228 F CA 0.055 58.113 58.000 0.096 0.000 1.322 228 F CB 0.290 39.219 39.000 -0.117 0.000 1.126 228 F HN 0.383 nan 8.300 nan 0.000 0.599 229 Q N 1.258 121.208 119.800 0.249 0.000 2.241 229 Q HA 0.261 4.600 4.340 -0.003 0.000 0.262 229 Q C -0.367 175.686 176.000 0.088 0.000 1.014 229 Q CA -1.177 54.708 55.803 0.137 0.000 0.885 229 Q CB 1.525 30.309 28.738 0.076 0.000 1.311 229 Q HN 0.501 nan 8.270 nan 0.000 0.461 230 K N 1.449 121.873 120.400 0.039 0.000 2.524 230 K HA -0.138 4.181 4.320 -0.003 0.000 0.279 230 K C -0.187 176.401 176.600 -0.019 0.000 0.993 230 K CA 0.659 56.941 56.287 -0.010 0.000 1.030 230 K CB 0.312 32.778 32.500 -0.055 0.000 0.891 230 K HN 0.467 nan 8.250 nan 0.000 0.488 231 E N 0.421 120.597 120.200 -0.040 0.000 4.028 231 E HA -0.240 4.109 4.350 -0.003 0.000 0.343 231 E C -0.672 175.899 176.600 -0.048 0.000 0.700 231 E CA 1.022 57.390 56.400 -0.053 0.000 1.288 231 E CB -1.099 28.572 29.700 -0.048 0.000 1.677 231 E HN 0.766 nan 8.360 nan 0.000 0.424 232 Q N 0.382 120.159 119.800 -0.039 0.000 2.337 232 Q HA 0.273 4.612 4.340 -0.003 0.000 0.270 232 Q C 0.287 176.208 176.000 -0.132 0.000 1.002 232 Q CA -0.168 55.602 55.803 -0.055 0.000 0.888 232 Q CB 0.602 29.338 28.738 -0.004 0.000 1.222 232 Q HN 0.103 nan 8.270 nan 0.000 0.400 233 L N 4.280 125.429 121.223 -0.122 0.000 2.331 233 L HA 0.287 4.626 4.340 -0.003 0.000 0.278 233 L C -0.664 176.044 176.870 -0.270 0.000 1.106 233 L CA 0.078 54.831 54.840 -0.145 0.000 0.824 233 L CB 0.895 42.908 42.059 -0.078 0.000 1.142 233 L HN 0.447 nan 8.230 nan 0.000 0.443 234 V N 2.842 122.565 119.914 -0.318 0.000 3.159 234 V HA 0.577 4.695 4.120 -0.003 0.000 0.308 234 V C -0.687 175.237 176.094 -0.284 0.000 1.190 234 V CA -1.133 60.893 62.300 -0.457 0.000 1.037 234 V CB 1.872 33.265 31.823 -0.716 0.000 1.060 234 V HN 0.620 nan 8.190 nan 0.000 0.437 235 L N 2.378 123.430 121.223 -0.286 0.000 2.275 235 L HA 0.871 5.210 4.340 -0.003 0.000 0.288 235 L C 0.302 177.213 176.870 0.069 0.000 1.046 235 L CA -0.229 54.537 54.840 -0.123 0.000 0.805 235 L CB 1.423 43.280 42.059 -0.337 0.000 1.193 235 L HN 1.072 nan 8.230 nan 0.000 0.426 236 A N 3.807 126.793 122.820 0.275 0.000 2.414 236 A HA 0.624 4.942 4.320 -0.003 0.000 0.306 236 A C -1.135 176.732 177.584 0.471 0.000 1.054 236 A CA -0.639 51.603 52.037 0.342 0.000 0.724 236 A CB 1.550 20.566 19.000 0.027 0.000 1.267 236 A HN 0.551 nan 8.150 nan 0.000 0.418 237 L N 2.003 123.308 121.223 0.136 0.000 2.410 237 L HA 0.260 4.598 4.340 -0.003 0.000 0.273 237 L C -0.386 176.573 176.870 0.150 0.000 1.144 237 L CA 0.245 54.932 54.840 -0.256 0.000 0.863 237 L CB -0.060 41.611 42.059 -0.645 0.000 1.140 237 L HN 0.648 nan 8.230 nan 0.000 0.463 238 Y N 7.462 127.757 120.300 -0.008 0.000 2.377 238 Y HA 0.296 4.844 4.550 -0.003 0.000 0.330 238 Y C -1.911 173.902 175.900 -0.146 0.000 1.108 238 Y CA -2.004 55.958 58.100 -0.230 0.000 1.308 238 Y CB 0.488 38.707 38.460 -0.402 0.000 1.216 238 Y HN 0.589 nan 8.280 nan 0.000 0.518 239 P HA -0.088 nan 4.420 nan 0.000 0.264 239 P C -0.764 176.450 177.300 -0.144 0.000 1.183 239 P CA 0.905 63.831 63.100 -0.291 0.000 0.763 239 P CB 0.399 31.881 31.700 -0.363 0.000 0.807 240 Q N -1.680 118.078 119.800 -0.071 0.000 2.489 240 Q HA -0.164 4.174 4.340 -0.003 0.000 0.259 240 Q C 0.308 176.311 176.000 0.004 0.000 0.934 240 Q CA 1.770 57.558 55.803 -0.024 0.000 1.131 240 Q CB -2.600 26.131 28.738 -0.012 0.000 1.472 240 Q HN 0.739 nan 8.270 nan 0.000 0.560 241 T N -4.798 109.754 114.554 -0.003 0.000 2.864 241 T HA 0.650 4.998 4.350 -0.003 0.000 0.289 241 T C 0.706 175.355 174.700 -0.086 0.000 1.082 241 T CA 0.099 62.204 62.100 0.008 0.000 1.009 241 T CB 2.128 71.063 68.868 0.111 0.000 1.234 241 T HN 0.129 nan 8.240 nan 0.000 0.526 242 T N -1.701 112.802 114.554 -0.084 0.000 3.228 242 T HA 0.414 4.762 4.350 -0.003 0.000 0.278 242 T C 0.109 174.704 174.700 -0.175 0.000 1.014 242 T CA -0.528 61.476 62.100 -0.159 0.000 0.904 242 T CB -1.133 67.684 68.868 -0.083 0.000 1.110 242 T HN 0.659 nan 8.240 nan 0.000 0.541 243 C N 1.069 120.272 119.300 -0.162 0.000 2.493 243 C HA 0.765 5.224 4.460 -0.003 0.000 0.326 243 C C -0.511 174.292 174.990 -0.311 0.000 1.200 243 C CA -1.117 57.789 59.018 -0.186 0.000 1.739 243 C CB 0.539 28.176 27.740 -0.172 0.000 2.300 243 C HN 0.581 nan 8.230 nan 0.000 0.500 244 F N 1.589 121.409 119.950 -0.216 0.000 2.422 244 F HA 0.637 5.163 4.527 -0.002 0.000 0.333 244 F C -0.043 175.568 175.800 -0.313 0.000 1.095 244 F CA -0.133 57.813 58.000 -0.089 0.000 1.038 244 F CB 0.770 39.755 39.000 -0.025 0.000 1.156 244 F HN 0.505 nan 8.300 nan 0.000 0.483 245 Y N -0.048 120.497 120.300 0.408 0.000 2.588 245 Y HA 0.503 5.051 4.550 -0.003 0.000 0.343 245 Y C -0.272 175.811 175.900 0.305 0.000 1.065 245 Y CA -1.628 56.670 58.100 0.331 0.000 1.038 245 Y CB 1.434 40.067 38.460 0.288 0.000 1.297 245 Y HN 0.341 nan 8.280 nan 0.000 0.467 246 R N 1.349 122.067 120.500 0.364 0.000 2.522 246 R HA 0.576 4.914 4.340 -0.003 0.000 0.284 246 R C -0.656 175.740 176.300 0.160 0.000 1.032 246 R CA 0.186 56.395 56.100 0.181 0.000 1.049 246 R CB 0.209 30.589 30.300 0.133 0.000 0.956 246 R HN 0.704 nan 8.270 nan 0.000 0.422 247 A N 3.342 126.146 122.820 -0.026 0.000 2.606 247 A HA 0.563 4.881 4.320 -0.003 0.000 0.293 247 A C -1.265 176.240 177.584 -0.132 0.000 1.082 247 A CA -0.822 51.118 52.037 -0.163 0.000 0.685 247 A CB 1.316 19.932 19.000 -0.640 0.000 1.284 247 A HN 0.533 nan 8.150 nan 0.000 0.408 248 L N 1.860 123.028 121.223 -0.092 0.000 2.322 248 L HA 0.439 4.777 4.340 -0.003 0.000 0.279 248 L C -0.333 176.456 176.870 -0.136 0.000 1.036 248 L CA -0.960 53.812 54.840 -0.114 0.000 0.807 248 L CB 1.303 43.295 42.059 -0.111 0.000 1.226 248 L HN 0.503 nan 8.230 nan 0.000 0.433 249 I N 2.000 122.494 120.570 -0.127 0.000 2.598 249 I HA -0.080 4.088 4.170 -0.003 0.000 0.284 249 I C 0.977 177.104 176.117 0.017 0.000 1.140 249 I CA 0.513 61.780 61.300 -0.055 0.000 1.420 249 I CB 0.545 38.535 38.000 -0.017 0.000 1.387 249 I HN 0.723 nan 8.210 nan 0.000 0.553 250 H N 5.611 124.660 119.070 -0.034 0.000 2.439 250 H HA 0.488 5.043 4.556 -0.002 0.000 0.299 250 H C 0.109 175.446 175.328 0.015 0.000 1.033 250 H CA 0.890 56.921 56.048 -0.028 0.000 1.348 250 H CB 0.763 30.503 29.762 -0.037 0.000 1.449 250 H HN 0.690 nan 8.280 nan 0.000 0.544 251 A N 0.804 123.659 122.820 0.057 0.000 2.513 251 A HA 0.448 4.766 4.320 -0.003 0.000 0.296 251 A C -2.874 174.791 177.584 0.135 0.000 1.052 251 A CA -1.473 50.573 52.037 0.015 0.000 0.714 251 A CB 1.297 20.289 19.000 -0.013 0.000 1.279 251 A HN 0.155 nan 8.150 nan 0.000 0.397 252 P HA 0.395 nan 4.420 nan 0.000 0.274 252 P C -2.688 174.535 177.300 -0.128 0.000 1.246 252 P CA -1.190 61.922 63.100 0.020 0.000 0.795 252 P CB -0.071 31.663 31.700 0.057 0.000 1.006 253 P HA 0.169 nan 4.420 nan 0.000 0.272 253 P C 0.080 177.310 177.300 -0.116 0.000 1.223 253 P CA 0.153 63.138 63.100 -0.192 0.000 0.784 253 P CB 0.872 32.419 31.700 -0.254 0.000 0.923 254 Q N 0.312 120.069 119.800 -0.073 0.000 2.214 254 Q HA 0.177 4.515 4.340 -0.003 0.000 0.229 254 Q C 0.383 176.357 176.000 -0.043 0.000 0.835 254 Q CA 0.136 55.908 55.803 -0.051 0.000 0.953 254 Q CB 0.780 29.497 28.738 -0.035 0.000 1.131 254 Q HN 0.431 nan 8.270 nan 0.000 0.501 255 R N -0.224 120.249 120.500 -0.045 0.000 2.807 255 R HA 0.263 4.602 4.340 -0.003 0.000 0.276 255 R C -2.135 174.142 176.300 -0.038 0.000 0.979 255 R CA -2.025 54.055 56.100 -0.034 0.000 0.928 255 R CB 1.128 31.414 30.300 -0.024 0.000 1.191 255 R HN -0.242 nan 8.270 nan 0.000 0.471 256 P HA -0.221 nan 4.420 nan 0.000 0.218 256 P C 0.723 178.012 177.300 -0.019 0.000 1.148 256 P CA 1.215 64.303 63.100 -0.021 0.000 0.822 256 P CB 0.325 32.018 31.700 -0.012 0.000 0.784 257 Q N -1.378 118.412 119.800 -0.017 0.000 2.392 257 Q HA 0.051 4.390 4.340 -0.003 0.000 0.203 257 Q C -0.239 175.753 176.000 -0.015 0.000 0.917 257 Q CA 0.641 56.438 55.803 -0.010 0.000 0.939 257 Q CB -0.435 28.301 28.738 -0.003 0.000 1.063 257 Q HN 0.181 nan 8.270 nan 0.000 0.516 258 D N 2.090 122.471 120.400 -0.032 0.000 2.283 258 D HA 0.226 4.865 4.640 -0.003 0.000 0.248 258 D C -0.512 175.756 176.300 -0.053 0.000 1.072 258 D CA -0.245 53.735 54.000 -0.034 0.000 0.929 258 D CB 0.943 41.719 40.800 -0.040 0.000 1.182 258 D HN -0.006 nan 8.370 nan 0.000 0.433 259 D N 0.051 120.442 120.400 -0.015 0.000 2.358 259 D HA 0.096 4.734 4.640 -0.003 0.000 0.244 259 D C -0.024 176.263 176.300 -0.023 0.000 1.163 259 D CA -0.031 53.982 54.000 0.022 0.000 0.945 259 D CB 0.272 41.121 40.800 0.082 0.000 1.152 259 D HN 0.219 nan 8.370 nan 0.000 0.451 260 Y N 0.066 120.408 120.300 0.070 0.000 2.480 260 Y HA 0.101 4.650 4.550 -0.003 0.000 0.338 260 Y C 1.248 177.183 175.900 0.058 0.000 1.220 260 Y CA 0.366 58.507 58.100 0.067 0.000 1.430 260 Y CB 0.627 39.133 38.460 0.076 0.000 1.311 260 Y HN 0.030 nan 8.280 nan 0.000 0.575 261 S N 2.616 118.461 115.700 0.240 0.000 2.462 261 S HA 0.700 5.169 4.470 -0.003 0.000 0.294 261 S C -0.985 173.708 174.600 0.155 0.000 1.144 261 S CA -0.658 57.650 58.200 0.180 0.000 1.088 261 S CB 0.011 63.345 63.200 0.223 0.000 1.009 261 S HN 0.604 nan 8.310 nan 0.000 0.484 262 V N 3.633 123.569 119.914 0.037 0.000 3.040 262 V HA 0.687 4.806 4.120 -0.003 0.000 0.312 262 V C -1.263 174.756 176.094 -0.125 0.000 1.115 262 V CA -1.101 61.141 62.300 -0.096 0.000 0.998 262 V CB 1.758 33.382 31.823 -0.331 0.000 1.042 262 V HN 0.783 nan 8.190 nan 0.000 0.433 263 L N 3.115 124.261 121.223 -0.129 0.000 2.277 263 L HA 0.536 4.875 4.340 -0.003 0.000 0.284 263 L C -0.718 176.164 176.870 0.020 0.000 1.028 263 L CA -0.180 54.641 54.840 -0.031 0.000 0.835 263 L CB 0.974 43.010 42.059 -0.038 0.000 1.215 263 L HN 0.588 nan 8.230 nan 0.000 0.425 264 F N 1.467 121.503 119.950 0.144 0.000 2.471 264 F HA 0.098 4.624 4.527 -0.002 0.000 0.353 264 F C 1.244 177.114 175.800 0.116 0.000 1.113 264 F CA -0.169 57.927 58.000 0.160 0.000 1.262 264 F CB 0.494 39.611 39.000 0.196 0.000 1.146 264 F HN 0.445 nan 8.300 nan 0.000 0.578 265 E N 2.058 122.384 120.200 0.210 0.000 2.415 265 E HA 0.018 4.366 4.350 -0.003 0.000 0.263 265 E C -0.810 175.778 176.600 -0.019 0.000 0.995 265 E CA 0.453 56.796 56.400 -0.095 0.000 0.915 265 E CB 0.389 30.040 29.700 -0.083 0.000 0.951 265 E HN 0.344 nan 8.360 nan 0.000 0.449 266 D N 1.906 122.254 120.400 -0.087 0.000 2.452 266 D HA 0.001 4.640 4.640 -0.003 0.000 0.226 266 D C 0.443 176.768 176.300 0.042 0.000 1.366 266 D CA -0.289 53.722 54.000 0.018 0.000 0.986 266 D CB 0.910 41.808 40.800 0.163 0.000 1.420 266 D HN 0.399 nan 8.370 nan 0.000 0.583 267 T N -0.535 114.009 114.554 -0.016 0.000 3.051 267 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 267 T C 1.651 176.347 174.700 -0.006 0.000 1.127 267 T CA 1.241 63.330 62.100 -0.018 0.000 1.107 267 T CB -0.133 68.713 68.868 -0.036 0.000 0.898 267 T HN 0.239 nan 8.240 nan 0.000 0.517 268 S N -0.481 115.214 115.700 -0.009 0.000 2.515 268 S HA 0.092 4.561 4.470 -0.003 0.000 0.231 268 S C 0.096 174.567 174.600 -0.216 0.000 0.987 268 S CA -0.509 57.620 58.200 -0.119 0.000 0.936 268 S CB -0.751 62.340 63.200 -0.182 0.000 0.766 268 S HN 0.630 nan 8.310 nan 0.000 0.528 269 Y N 0.778 121.063 120.300 -0.024 0.000 2.342 269 Y HA 0.665 5.214 4.550 -0.002 0.000 0.334 269 Y C 1.521 177.418 175.900 -0.005 0.000 1.067 269 Y CA -0.466 57.633 58.100 -0.002 0.000 1.128 269 Y CB 1.132 39.606 38.460 0.023 0.000 1.200 269 Y HN 0.099 nan 8.280 nan 0.000 0.464 270 A N 1.594 124.492 122.820 0.130 0.000 1.948 270 A HA -0.238 4.080 4.320 -0.003 0.000 0.220 270 A C 1.727 179.370 177.584 0.098 0.000 1.177 270 A CA 2.174 54.260 52.037 0.083 0.000 0.636 270 A CB -0.496 18.543 19.000 0.064 0.000 0.815 270 A HN 0.877 nan 8.150 nan 0.000 0.449 271 D N -2.182 118.306 120.400 0.146 0.000 2.340 271 D HA 0.248 4.886 4.640 -0.003 0.000 0.220 271 D C 1.149 177.540 176.300 0.153 0.000 1.039 271 D CA 0.979 55.069 54.000 0.150 0.000 0.866 271 D CB -0.539 40.358 40.800 0.162 0.000 0.913 271 D HN 0.843 nan 8.370 nan 0.000 0.523 272 G N -0.458 108.383 108.800 0.069 0.000 2.179 272 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.260 272 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.260 272 G C -0.316 174.314 174.900 -0.450 0.000 0.977 272 G CA 0.446 45.446 45.100 -0.166 0.000 0.641 272 G HN 0.415 nan 8.290 nan 0.000 0.533 273 Y N 0.669 120.969 120.300 0.001 0.000 2.512 273 Y HA 0.615 5.163 4.550 -0.002 0.000 0.348 273 Y C 0.754 176.414 175.900 -0.399 0.000 0.990 273 Y CA -0.452 57.589 58.100 -0.099 0.000 1.033 273 Y CB 1.852 40.264 38.460 -0.080 0.000 1.259 273 Y HN 0.414 nan 8.280 nan 0.000 0.461 274 S N 3.093 118.691 115.700 -0.170 0.000 2.589 274 S HA 0.422 4.891 4.470 -0.003 0.000 0.265 274 S C -2.490 171.925 174.600 -0.309 0.000 1.342 274 S CA -1.096 56.852 58.200 -0.418 0.000 1.005 274 S CB 0.522 63.754 63.200 0.053 0.000 0.909 274 S HN 0.417 nan 8.310 nan 0.000 0.555 275 P HA 0.280 nan 4.420 nan 0.000 0.271 275 P C -2.764 174.459 177.300 -0.129 0.000 1.244 275 P CA -1.480 61.518 63.100 -0.169 0.000 0.793 275 P CB -1.301 30.346 31.700 -0.089 0.000 0.984 276 P HA 0.125 nan 4.420 nan 0.000 0.263 276 P C -0.547 176.719 177.300 -0.056 0.000 1.195 276 P CA 0.911 63.889 63.100 -0.204 0.000 0.762 276 P CB 0.146 31.622 31.700 -0.372 0.000 0.799 277 L N 3.509 124.741 121.223 0.016 0.000 2.354 277 L HA 0.442 4.781 4.340 -0.003 0.000 0.269 277 L C 0.290 177.209 176.870 0.081 0.000 1.005 277 L CA -0.991 53.884 54.840 0.059 0.000 0.819 277 L CB 1.815 43.953 42.059 0.131 0.000 1.311 277 L HN 0.210 nan 8.230 nan 0.000 0.423 278 N N 1.455 120.197 118.700 0.070 0.000 2.472 278 N HA 0.483 5.222 4.740 -0.003 0.000 0.277 278 N C -0.988 174.598 175.510 0.127 0.000 1.081 278 N CA -0.145 52.961 53.050 0.094 0.000 0.973 278 N CB 1.971 40.498 38.487 0.067 0.000 1.105 278 N HN 0.180 nan 8.380 nan 0.000 0.470 279 V N 0.958 120.979 119.914 0.178 0.000 2.686 279 V HA 0.578 4.697 4.120 -0.003 0.000 0.306 279 V C 0.164 176.421 176.094 0.271 0.000 1.065 279 V CA -1.252 61.185 62.300 0.228 0.000 0.894 279 V CB 1.636 33.604 31.823 0.242 0.000 1.004 279 V HN 0.756 nan 8.190 nan 0.000 0.424 280 A N 2.918 125.890 122.820 0.254 0.000 2.406 280 A HA 0.291 4.610 4.320 -0.003 0.000 0.243 280 A C 1.114 178.836 177.584 0.230 0.000 1.082 280 A CA 0.066 52.209 52.037 0.178 0.000 0.786 280 A CB 0.204 19.251 19.000 0.079 0.000 1.029 280 A HN 0.943 nan 8.150 nan 0.000 0.495 281 Q N -0.006 119.902 119.800 0.179 0.000 2.135 281 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 281 Q C 2.058 178.148 176.000 0.150 0.000 0.981 281 Q CA 1.820 57.782 55.803 0.265 0.000 0.856 281 Q CB -0.131 28.700 28.738 0.154 0.000 0.902 281 Q HN 0.774 nan 8.270 nan 0.000 0.425 282 R N -0.226 120.226 120.500 -0.080 0.000 2.200 282 R HA -0.157 4.182 4.340 -0.003 0.000 0.234 282 R C 0.414 176.669 176.300 -0.074 0.000 1.127 282 R CA 1.098 57.054 56.100 -0.240 0.000 0.989 282 R CB 0.210 30.126 30.300 -0.639 0.000 0.869 282 R HN 0.244 nan 8.270 nan 0.000 0.459 283 Y N -1.218 119.228 120.300 0.242 0.000 2.696 283 Y HA 0.308 4.857 4.550 -0.002 0.000 0.260 283 Y C -0.667 175.443 175.900 0.350 0.000 1.165 283 Y CA -0.814 57.476 58.100 0.317 0.000 1.189 283 Y CB 0.936 39.486 38.460 0.150 0.000 1.180 283 Y HN -0.267 nan 8.280 nan 0.000 0.538 284 V N 1.778 121.909 119.914 0.362 0.000 2.483 284 V HA 0.676 4.795 4.120 -0.003 0.000 0.297 284 V C -0.229 175.945 176.094 0.132 0.000 1.027 284 V CA -1.034 61.353 62.300 0.144 0.000 0.855 284 V CB 1.708 33.474 31.823 -0.095 0.000 0.995 284 V HN 0.006 nan 8.190 nan 0.000 0.424 285 V N 1.912 121.788 119.914 -0.063 0.000 3.167 285 V HA 1.010 5.129 4.120 -0.003 0.000 0.310 285 V C 0.305 176.224 176.094 -0.291 0.000 1.207 285 V CA -1.057 61.205 62.300 -0.063 0.000 1.059 285 V CB 1.765 33.483 31.823 -0.174 0.000 1.079 285 V HN 1.106 nan 8.190 nan 0.000 0.446 286 A N 0.137 122.890 122.820 -0.113 0.000 2.531 286 A HA 0.302 4.621 4.320 -0.003 0.000 0.236 286 A C 0.480 177.891 177.584 -0.289 0.000 1.062 286 A CA 0.573 52.511 52.037 -0.166 0.000 0.760 286 A CB -0.215 18.776 19.000 -0.015 0.000 0.995 286 A HN 1.794 nan 8.150 nan 0.000 0.501 287 C N 3.326 122.471 119.300 -0.259 0.000 2.383 287 C HA 0.443 4.901 4.460 -0.003 0.000 0.350 287 C C 0.922 175.798 174.990 -0.191 0.000 1.173 287 C CA -0.590 58.277 59.018 -0.252 0.000 1.645 287 C CB -1.652 25.978 27.740 -0.183 0.000 2.221 287 C HN 0.744 nan 8.230 nan 0.000 0.528 288 K N 2.904 123.133 120.400 -0.285 0.000 2.500 288 K HA 0.248 4.566 4.320 -0.003 0.000 0.206 288 K C -0.062 176.600 176.600 0.104 0.000 1.034 288 K CA 0.297 56.526 56.287 -0.097 0.000 1.179 288 K CB -0.111 32.327 32.500 -0.104 0.000 0.884 288 K HN 0.705 nan 8.250 nan 0.000 0.493 289 E N 0.721 120.955 120.200 0.057 0.000 2.218 289 E HA 0.319 4.668 4.350 -0.003 0.000 0.263 289 E C -2.681 173.986 176.600 0.111 0.000 0.879 289 E CA -2.813 53.703 56.400 0.192 0.000 0.762 289 E CB 1.059 30.919 29.700 0.265 0.000 1.166 289 E HN -0.149 nan 8.360 nan 0.000 0.415 290 P HA 0.133 nan 4.420 nan 0.000 0.272 290 P C -0.502 176.843 177.300 0.075 0.000 1.230 290 P CA -0.394 62.750 63.100 0.074 0.000 0.788 290 P CB 0.597 32.336 31.700 0.064 0.000 0.949 291 K N 0.000 120.434 120.400 0.057 0.000 2.780 291 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 291 K CA 0.000 56.319 56.287 0.053 0.000 0.838 291 K CB 0.000 32.523 32.500 0.038 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543