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 2x74_1_F DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFXD YIGPLPPSQG YLYVLVVVDG XTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PRVIHSDQGA AFTSSTFAEW AKERGIHLEF STPYHXXXXX DATA SEQUENCE XVERKNSDXK RLLTKLLVGR PTKWYDLLPV VQLAXNNTYS PVLKYTPHQL DATA SEQUENCE LFGIDSNTPF ANQDTLDLTR EEELSLLQEI RTSLYH 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 119 Q HA 0.000 nan 4.340 nan 0.000 0.214 119 Q C 0.000 176.013 176.000 0.022 0.000 1.003 119 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 119 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 120 K N 2.683 123.094 120.400 0.018 0.000 2.319 120 K HA 0.335 4.655 4.320 -0.000 0.000 0.265 120 K C -2.428 174.201 176.600 0.048 0.000 1.000 120 K CA -0.974 55.330 56.287 0.029 0.000 0.943 120 K CB 0.480 32.995 32.500 0.024 0.000 0.950 120 K HN 0.284 nan 8.250 nan 0.000 0.485 121 P HA 0.214 nan 4.420 nan 0.000 0.279 121 P C -0.778 176.657 177.300 0.225 0.000 1.239 121 P CA -0.174 62.975 63.100 0.081 0.000 0.789 121 P CB 0.325 32.053 31.700 0.047 0.000 0.933 122 F N -0.689 119.294 119.950 0.054 0.000 2.628 122 F HA -0.227 4.300 4.527 -0.000 0.000 0.319 122 F C 1.242 176.849 175.800 -0.323 0.000 0.645 122 F CA 0.776 58.705 58.000 -0.119 0.000 1.499 122 F CB -1.924 37.041 39.000 -0.057 0.000 1.900 122 F HN 0.280 nan 8.300 nan 0.000 0.308 123 D N 0.532 120.880 120.400 -0.085 0.000 2.110 123 D HA 0.024 4.664 4.640 -0.000 0.000 0.202 123 D C 0.904 177.073 176.300 -0.217 0.000 0.975 123 D CA 1.483 55.413 54.000 -0.117 0.000 0.839 123 D CB 0.240 41.015 40.800 -0.042 0.000 0.996 123 D HN 0.307 nan 8.370 nan 0.000 0.464 124 K N -0.543 119.736 120.400 -0.202 0.000 2.443 124 K HA 0.285 4.604 4.320 -0.000 0.000 0.252 124 K C -1.566 174.973 176.600 -0.102 0.000 0.933 124 K CA -0.650 55.508 56.287 -0.215 0.000 0.792 124 K CB 0.932 33.338 32.500 -0.157 0.000 1.185 124 K HN -0.192 nan 8.250 nan 0.000 0.425 125 F N 3.607 123.507 119.950 -0.084 0.000 2.443 125 F HA 0.485 5.012 4.527 -0.000 0.000 0.335 125 F C -0.037 175.681 175.800 -0.137 0.000 1.104 125 F CA -0.924 57.075 58.000 -0.001 0.000 1.013 125 F CB 0.747 39.770 39.000 0.039 0.000 1.136 125 F HN 0.398 nan 8.300 nan 0.000 0.470 129 Y N 0.934 121.385 120.300 0.251 0.000 2.352 129 Y HA 0.536 5.086 4.550 -0.000 0.000 0.326 129 Y C 0.668 176.668 175.900 0.167 0.000 1.166 129 Y CA -0.506 57.719 58.100 0.208 0.000 1.182 129 Y CB 1.184 39.751 38.460 0.178 0.000 1.216 129 Y HN 0.277 nan 8.280 nan 0.000 0.474 130 I N -0.038 120.711 120.570 0.298 0.000 2.750 130 I HA 1.048 5.218 4.170 -0.000 0.000 0.308 130 I C 0.237 176.462 176.117 0.181 0.000 1.016 130 I CA -0.719 60.683 61.300 0.171 0.000 1.098 130 I CB 1.986 39.997 38.000 0.019 0.000 1.279 130 I HN 0.698 nan 8.210 nan 0.000 0.454 131 G N 3.150 111.947 108.800 -0.004 0.000 2.371 131 G HA2 0.085 4.045 3.960 -0.000 0.000 0.663 131 G HA3 0.085 4.045 3.960 -0.000 0.000 0.663 131 G C -3.253 171.505 174.900 -0.235 0.000 1.311 131 G CA -1.038 43.870 45.100 -0.320 0.000 0.985 131 G HN 0.669 nan 8.290 nan 0.000 0.566 132 P HA 0.576 nan 4.420 nan 0.000 0.269 132 P C -0.083 176.972 177.300 -0.408 0.000 1.215 132 P CA -0.186 62.461 63.100 -0.755 0.000 0.780 132 P CB 0.536 32.028 31.700 -0.346 0.000 0.898 133 L N 2.516 123.530 121.223 -0.347 0.000 2.301 133 L HA 0.523 4.863 4.340 -0.000 0.000 0.264 133 L C -2.284 174.599 176.870 0.022 0.000 1.016 133 L CA -2.801 51.907 54.840 -0.219 0.000 0.821 133 L CB 1.501 43.265 42.059 -0.491 0.000 1.346 133 L HN 0.171 nan 8.230 nan 0.000 0.429 134 P HA -0.024 nan 4.420 nan 0.000 0.261 134 P C -2.497 175.019 177.300 0.360 0.000 1.165 134 P CA -0.431 62.795 63.100 0.211 0.000 0.759 134 P CB -0.373 31.472 31.700 0.242 0.000 0.772 135 P HA 0.057 nan 4.420 nan 0.000 0.268 135 P C -0.329 177.020 177.300 0.081 0.000 1.485 135 P CA 0.227 63.423 63.100 0.160 0.000 1.102 135 P CB 0.058 31.802 31.700 0.073 0.000 1.501 136 S N 3.969 119.676 115.700 0.011 0.000 2.434 136 S HA 0.139 4.609 4.470 -0.000 0.000 0.318 136 S C 0.353 174.794 174.600 -0.264 0.000 1.062 136 S CA -0.273 57.760 58.200 -0.277 0.000 1.116 136 S CB -0.577 62.107 63.200 -0.861 0.000 0.977 136 S HN 0.405 nan 8.310 nan 0.000 0.480 137 Q N 2.920 122.626 119.800 -0.157 0.000 2.487 137 Q HA -0.219 4.121 4.340 -0.000 0.000 0.279 137 Q C 0.965 176.845 176.000 -0.201 0.000 1.228 137 Q CA 0.670 56.377 55.803 -0.160 0.000 0.873 137 Q CB -2.108 26.492 28.738 -0.230 0.000 1.260 137 Q HN 1.487 nan 8.270 nan 0.000 0.471 138 G N -1.436 107.264 108.800 -0.167 0.000 2.284 138 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.247 138 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.247 138 G C -0.117 174.661 174.900 -0.203 0.000 1.012 138 G CA 0.396 45.361 45.100 -0.226 0.000 0.618 138 G HN 0.372 nan 8.290 nan 0.000 0.521 139 Y N 0.057 120.312 120.300 -0.076 0.000 2.359 139 Y HA 0.613 5.163 4.550 -0.000 0.000 0.330 139 Y C 1.565 177.673 175.900 0.346 0.000 1.143 139 Y CA 0.220 58.381 58.100 0.101 0.000 1.318 139 Y CB 1.030 39.486 38.460 -0.006 0.000 1.234 139 Y HN 0.074 nan 8.280 nan 0.000 0.522 140 L N 2.024 123.576 121.223 0.548 0.000 2.902 140 L HA 0.237 4.577 4.340 -0.000 0.000 0.254 140 L C -0.904 175.973 176.870 0.012 0.000 1.115 140 L CA 0.014 55.027 54.840 0.289 0.000 0.947 140 L CB 0.551 42.704 42.059 0.157 0.000 1.369 140 L HN 0.546 nan 8.230 nan 0.000 0.538 141 Y N -1.332 119.195 120.300 0.378 0.000 2.634 141 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 141 Y C -0.398 175.713 175.900 0.353 0.000 1.058 141 Y CA -1.137 57.129 58.100 0.278 0.000 1.081 141 Y CB 1.922 40.539 38.460 0.262 0.000 1.295 141 Y HN -0.503 nan 8.280 nan 0.000 0.487 142 V N 2.578 122.755 119.914 0.438 0.000 2.569 142 V HA 0.302 4.422 4.120 -0.000 0.000 0.301 142 V C -1.062 175.156 176.094 0.208 0.000 1.044 142 V CA -0.724 61.756 62.300 0.299 0.000 0.874 142 V CB 1.768 33.645 31.823 0.090 0.000 1.002 142 V HN 0.542 nan 8.190 nan 0.000 0.424 143 L N 6.427 127.702 121.223 0.088 0.000 2.331 143 L HA 0.585 4.924 4.340 -0.000 0.000 0.278 143 L C -0.331 176.520 176.870 -0.031 0.000 1.106 143 L CA 0.491 55.167 54.840 -0.275 0.000 0.824 143 L CB 1.367 43.226 42.059 -0.334 0.000 1.142 143 L HN 0.472 nan 8.230 nan 0.000 0.443 144 V N 6.280 126.153 119.914 -0.068 0.000 2.350 144 V HA 0.451 4.571 4.120 -0.000 0.000 0.285 144 V C -0.403 175.713 176.094 0.037 0.000 1.014 144 V CA -0.619 61.680 62.300 -0.001 0.000 0.831 144 V CB 1.547 33.367 31.823 -0.004 0.000 1.000 144 V HN 0.540 nan 8.190 nan 0.000 0.433 145 V N 5.605 125.582 119.914 0.105 0.000 2.513 145 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 145 V C -0.310 175.937 176.094 0.254 0.000 1.035 145 V CA -0.629 61.748 62.300 0.129 0.000 0.889 145 V CB 2.158 33.979 31.823 -0.003 0.000 0.988 145 V HN 0.560 nan 8.190 nan 0.000 0.440 146 V N 3.062 123.150 119.914 0.290 0.000 2.483 146 V HA 0.324 4.444 4.120 -0.000 0.000 0.297 146 V C -0.473 175.946 176.094 0.542 0.000 1.027 146 V CA -0.685 61.818 62.300 0.339 0.000 0.855 146 V CB 1.963 33.932 31.823 0.243 0.000 0.995 146 V HN 1.004 nan 8.190 nan 0.000 0.424 147 D N 3.843 124.598 120.400 0.591 0.000 2.425 147 D HA 0.388 5.028 4.640 -0.000 0.000 0.247 147 D C 0.885 177.433 176.300 0.413 0.000 1.147 147 D CA 0.641 55.013 54.000 0.619 0.000 0.879 147 D CB 1.502 42.577 40.800 0.459 0.000 1.179 147 D HN 0.706 nan 8.370 nan 0.000 0.456 151 G N 1.611 110.480 108.800 0.116 0.000 2.155 151 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 151 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 151 G C -0.067 174.856 174.900 0.038 0.000 0.983 151 G CA 0.158 45.307 45.100 0.082 0.000 0.676 151 G HN 0.891 nan 8.290 nan 0.000 0.528 152 F N 2.324 122.196 119.950 -0.130 0.000 2.529 152 F HA 0.498 5.025 4.527 -0.000 0.000 0.365 152 F C 0.776 176.295 175.800 -0.469 0.000 1.102 152 F CA 0.975 58.769 58.000 -0.344 0.000 1.271 152 F CB 0.907 39.584 39.000 -0.538 0.000 1.120 152 F HN 0.028 nan 8.300 nan 0.000 0.579 153 T N 6.054 120.141 114.554 -0.779 0.000 2.812 153 T HA 0.253 4.603 4.350 -0.000 0.000 0.282 153 T C -1.019 173.353 174.700 -0.546 0.000 0.990 153 T CA -0.470 61.361 62.100 -0.449 0.000 0.960 153 T CB 0.746 69.432 68.868 -0.303 0.000 0.948 153 T HN 0.443 nan 8.240 nan 0.000 0.438 154 W N 3.696 124.909 121.300 -0.145 0.000 2.475 154 W HA 0.546 5.205 4.660 -0.000 0.000 0.317 154 W C -0.898 175.388 176.519 -0.389 0.000 1.046 154 W CA -0.948 56.239 57.345 -0.264 0.000 1.215 154 W CB 1.192 30.518 29.460 -0.223 0.000 1.335 154 W HN 0.337 nan 8.180 nan 0.000 0.471 155 L N 4.318 125.370 121.223 -0.284 0.000 2.305 155 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 155 L C -1.238 175.422 176.870 -0.349 0.000 1.013 155 L CA -0.993 53.712 54.840 -0.225 0.000 0.819 155 L CB 0.896 42.881 42.059 -0.123 0.000 1.227 155 L HN 0.262 nan 8.230 nan 0.000 0.417 156 Y N 3.887 124.258 120.300 0.117 0.000 2.345 156 Y HA 0.372 4.922 4.550 -0.000 0.000 0.331 156 Y C -2.148 173.875 175.900 0.205 0.000 0.959 156 Y CA -2.868 55.316 58.100 0.140 0.000 1.204 156 Y CB 1.380 39.910 38.460 0.116 0.000 1.135 156 Y HN 0.371 nan 8.280 nan 0.000 0.477 157 P HA 0.149 nan 4.420 nan 0.000 0.276 157 P C -0.252 177.387 177.300 0.566 0.000 1.230 157 P CA -0.026 63.317 63.100 0.405 0.000 0.776 157 P CB 1.544 33.284 31.700 0.067 0.000 0.888 158 T N -0.721 114.275 114.554 0.737 0.000 2.883 158 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 158 T C 1.000 176.014 174.700 0.524 0.000 1.117 158 T CA -0.750 61.723 62.100 0.621 0.000 1.006 158 T CB 1.763 70.907 68.868 0.460 0.000 1.191 158 T HN 0.319 nan 8.240 nan 0.000 0.508 159 K N 0.813 121.346 120.400 0.223 0.000 2.186 159 K HA 0.381 4.701 4.320 -0.000 0.000 0.202 159 K C 0.636 177.329 176.600 0.155 0.000 1.052 159 K CA 0.584 56.929 56.287 0.098 0.000 0.965 159 K CB -0.422 32.035 32.500 -0.071 0.000 0.746 159 K HN 0.879 nan 8.250 nan 0.000 0.457 160 A N 1.764 124.591 122.820 0.011 0.000 2.556 160 A HA 0.516 4.836 4.320 -0.000 0.000 0.294 160 A C -2.687 174.539 177.584 -0.597 0.000 1.091 160 A CA -1.440 50.437 52.037 -0.268 0.000 0.704 160 A CB 1.804 20.678 19.000 -0.211 0.000 1.300 160 A HN 0.039 nan 8.150 nan 0.000 0.406 161 P HA 0.118 nan 4.420 nan 0.000 0.226 161 P C 0.115 176.820 177.300 -0.991 0.000 1.758 161 P CA 0.213 62.356 63.100 -1.596 0.000 0.896 161 P CB -0.490 30.241 31.700 -1.616 0.000 1.784 162 S N -1.443 113.916 115.700 -0.568 0.000 2.652 162 S HA 0.243 4.713 4.470 -0.000 0.000 0.270 162 S C 1.393 175.850 174.600 -0.238 0.000 1.243 162 S CA -0.196 57.797 58.200 -0.346 0.000 0.999 162 S CB 0.261 63.332 63.200 -0.215 0.000 0.973 162 S HN 0.044 nan 8.310 nan 0.000 0.544 163 T N 1.625 116.062 114.554 -0.194 0.000 2.720 163 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 163 T C 2.034 176.707 174.700 -0.045 0.000 1.037 163 T CA 1.775 63.811 62.100 -0.107 0.000 1.144 163 T CB -0.717 68.136 68.868 -0.024 0.000 0.864 163 T HN 0.665 nan 8.240 nan 0.000 0.444 164 S N 1.088 116.758 115.700 -0.049 0.000 2.365 164 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 164 S C 2.472 177.057 174.600 -0.025 0.000 1.037 164 S CA 1.592 59.775 58.200 -0.029 0.000 1.060 164 S CB -0.763 62.418 63.200 -0.032 0.000 0.974 164 S HN 0.558 nan 8.310 nan 0.000 0.427 165 A N 0.235 123.048 122.820 -0.012 0.000 1.948 165 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 165 A C 2.364 179.979 177.584 0.052 0.000 1.177 165 A CA 2.467 54.531 52.037 0.046 0.000 0.636 165 A CB -1.567 17.488 19.000 0.091 0.000 0.815 165 A HN 0.630 nan 8.150 nan 0.000 0.449 166 T N -0.504 114.084 114.554 0.056 0.000 2.777 166 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 166 T C 1.872 176.480 174.700 -0.154 0.000 1.040 166 T CA 1.515 63.622 62.100 0.012 0.000 1.141 166 T CB -0.404 68.465 68.868 0.002 0.000 0.868 166 T HN 0.174 nan 8.240 nan 0.000 0.444 167 V N 1.473 121.269 119.914 -0.198 0.000 2.343 167 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 167 V C 2.673 178.613 176.094 -0.256 0.000 1.051 167 V CA 1.360 63.393 62.300 -0.445 0.000 1.036 167 V CB -0.442 31.160 31.823 -0.368 0.000 0.654 167 V HN 0.338 nan 8.190 nan 0.000 0.451 168 K N 0.275 120.602 120.400 -0.121 0.000 2.044 168 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 168 K C 2.426 178.950 176.600 -0.127 0.000 1.049 168 K CA 1.976 58.225 56.287 -0.063 0.000 0.927 168 K CB -0.510 31.982 32.500 -0.013 0.000 0.713 168 K HN 0.490 nan 8.250 nan 0.000 0.443 169 S N 1.417 116.985 115.700 -0.219 0.000 2.355 169 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 169 S C 2.063 176.354 174.600 -0.516 0.000 1.031 169 S CA 0.877 58.768 58.200 -0.515 0.000 0.993 169 S CB -0.149 62.704 63.200 -0.579 0.000 0.859 169 S HN 0.212 nan 8.310 nan 0.000 0.453 170 L N 1.703 122.739 121.223 -0.310 0.000 2.291 170 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 170 L C 2.039 178.955 176.870 0.078 0.000 1.120 170 L CA 0.516 55.272 54.840 -0.139 0.000 0.799 170 L CB -0.598 41.372 42.059 -0.149 0.000 0.925 170 L HN 0.240 nan 8.230 nan 0.000 0.446 171 N N -0.115 118.631 118.700 0.077 0.000 2.166 171 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 171 N C 1.865 177.424 175.510 0.081 0.000 1.019 171 N CA 1.112 54.268 53.050 0.176 0.000 0.856 171 N CB -0.210 38.373 38.487 0.161 0.000 0.993 171 N HN 0.116 nan 8.380 nan 0.000 0.426 172 V N 1.374 121.284 119.914 -0.007 0.000 2.379 172 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 172 V C 2.393 178.506 176.094 0.033 0.000 1.044 172 V CA 0.842 63.151 62.300 0.015 0.000 1.036 172 V CB -0.311 31.514 31.823 0.003 0.000 0.664 172 V HN 0.280 nan 8.190 nan 0.000 0.453 173 L N 0.705 121.904 121.223 -0.040 0.000 2.027 173 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 173 L C 2.661 179.557 176.870 0.043 0.000 1.074 173 L CA 2.395 57.197 54.840 -0.062 0.000 0.745 173 L CB -0.591 41.323 42.059 -0.243 0.000 0.898 173 L HN 0.619 nan 8.230 nan 0.000 0.433 174 T N -4.755 109.861 114.554 0.103 0.000 3.163 174 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 174 T C 1.716 176.436 174.700 0.033 0.000 1.156 174 T CA 0.912 63.082 62.100 0.116 0.000 1.072 174 T CB -0.102 68.872 68.868 0.177 0.000 0.937 174 T HN 0.184 nan 8.240 nan 0.000 0.528 175 S N 0.900 116.621 115.700 0.036 0.000 2.453 175 S HA 0.189 4.659 4.470 -0.000 0.000 0.231 175 S C 1.698 176.283 174.600 -0.025 0.000 1.005 175 S CA 0.558 58.767 58.200 0.014 0.000 0.949 175 S CB -0.318 62.907 63.200 0.042 0.000 0.774 175 S HN 0.574 nan 8.310 nan 0.000 0.510 176 I N 0.682 121.226 120.570 -0.043 0.000 2.400 176 I HA 0.171 4.341 4.170 -0.000 0.000 0.248 176 I C 0.761 176.654 176.117 -0.375 0.000 1.109 176 I CA 0.441 61.654 61.300 -0.146 0.000 1.425 176 I CB 0.085 38.049 38.000 -0.060 0.000 1.094 176 I HN 0.201 nan 8.210 nan 0.000 0.425 177 A N 0.486 123.077 122.820 -0.381 0.000 2.583 177 A HA 0.482 4.802 4.320 -0.000 0.000 0.298 177 A C -1.070 176.415 177.584 -0.165 0.000 1.055 177 A CA -0.663 51.120 52.037 -0.424 0.000 0.714 177 A CB 0.776 19.216 19.000 -0.932 0.000 1.277 177 A HN -0.018 nan 8.150 nan 0.000 0.406 178 I N 3.132 123.623 120.570 -0.131 0.000 2.396 178 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 178 I C -1.902 174.153 176.117 -0.103 0.000 1.056 178 I CA -1.474 59.778 61.300 -0.081 0.000 1.365 178 I CB 0.505 38.434 38.000 -0.118 0.000 1.407 178 I HN 0.436 nan 8.210 nan 0.000 0.509 179 P HA 0.279 nan 4.420 nan 0.000 0.275 179 P C 0.387 177.567 177.300 -0.200 0.000 1.228 179 P CA -0.515 62.390 63.100 -0.325 0.000 0.786 179 P CB 1.252 32.558 31.700 -0.658 0.000 0.927 180 R N 0.914 121.302 120.500 -0.186 0.000 2.062 180 R HA 0.091 4.431 4.340 -0.000 0.000 0.229 180 R C 0.409 176.655 176.300 -0.091 0.000 1.128 180 R CA 1.040 57.069 56.100 -0.118 0.000 0.960 180 R CB -0.626 29.615 30.300 -0.097 0.000 0.855 180 R HN 0.360 nan 8.270 nan 0.000 0.432 181 V N 1.462 121.302 119.914 -0.123 0.000 2.656 181 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 181 V C -0.295 175.722 176.094 -0.129 0.000 1.051 181 V CA -0.737 61.511 62.300 -0.086 0.000 0.893 181 V CB 2.563 34.346 31.823 -0.067 0.000 0.999 181 V HN 0.014 nan 8.190 nan 0.000 0.426 182 I N 4.077 124.586 120.570 -0.101 0.000 2.418 182 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 182 I C -0.563 175.456 176.117 -0.164 0.000 1.008 182 I CA -0.446 60.813 61.300 -0.067 0.000 1.104 182 I CB 1.457 39.503 38.000 0.078 0.000 1.264 182 I HN 0.679 nan 8.210 nan 0.000 0.438 183 H N 6.341 125.225 119.070 -0.311 0.000 2.467 183 H HA 0.642 5.198 4.556 -0.000 0.000 0.326 183 H C -1.067 174.160 175.328 -0.169 0.000 1.094 183 H CA -0.196 55.679 56.048 -0.289 0.000 1.253 183 H CB 1.737 31.263 29.762 -0.392 0.000 1.439 183 H HN 0.691 nan 8.280 nan 0.000 0.479 184 S N 3.262 118.567 115.700 -0.659 0.000 2.651 184 S HA 0.241 4.711 4.470 -0.000 0.000 0.279 184 S C -0.742 173.701 174.600 -0.263 0.000 1.148 184 S CA -1.010 56.921 58.200 -0.448 0.000 0.837 184 S CB 1.992 64.783 63.200 -0.681 0.000 1.138 184 S HN 0.714 nan 8.310 nan 0.000 0.478 185 D N 0.067 120.481 120.400 0.023 0.000 2.352 185 D HA 0.052 4.692 4.640 -0.000 0.000 0.238 185 D C 0.083 176.558 176.300 0.292 0.000 1.286 185 D CA -0.108 53.990 54.000 0.163 0.000 0.923 185 D CB 0.049 40.959 40.800 0.184 0.000 1.146 185 D HN 0.675 nan 8.370 nan 0.000 0.471 186 Q N -0.646 119.243 119.800 0.150 0.000 2.294 186 Q HA 0.275 4.615 4.340 -0.000 0.000 0.256 186 Q C 0.371 176.356 176.000 -0.026 0.000 0.907 186 Q CA -0.438 55.356 55.803 -0.014 0.000 0.954 186 Q CB 0.139 28.792 28.738 -0.141 0.000 1.102 186 Q HN 0.561 nan 8.270 nan 0.000 0.429 187 G N -0.408 108.436 108.800 0.073 0.000 2.484 187 G HA2 0.136 4.096 3.960 -0.000 0.000 0.235 187 G HA3 0.136 4.096 3.960 -0.000 0.000 0.235 187 G C 0.941 175.651 174.900 -0.316 0.000 1.282 187 G CA 0.198 45.192 45.100 -0.176 0.000 0.857 187 G HN 0.432 nan 8.290 nan 0.000 0.571 188 A N 2.204 124.839 122.820 -0.308 0.000 1.948 188 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 188 A C 2.778 180.167 177.584 -0.325 0.000 1.177 188 A CA 2.621 54.500 52.037 -0.263 0.000 0.636 188 A CB -0.719 18.149 19.000 -0.220 0.000 0.815 188 A HN 1.471 nan 8.150 nan 0.000 0.449 189 A N -1.392 121.088 122.820 -0.567 0.000 2.024 189 A HA 0.050 4.370 4.320 -0.000 0.000 0.220 189 A C 1.748 179.028 177.584 -0.506 0.000 1.164 189 A CA 1.677 53.350 52.037 -0.607 0.000 0.643 189 A CB -0.593 17.902 19.000 -0.841 0.000 0.806 189 A HN 0.528 nan 8.150 nan 0.000 0.451 190 F N -0.404 119.427 119.950 -0.199 0.000 2.505 190 F HA 0.079 4.606 4.527 -0.000 0.000 0.289 190 F C 2.440 178.360 175.800 0.201 0.000 1.101 190 F CA 1.141 59.049 58.000 -0.154 0.000 1.446 190 F CB -0.996 38.008 39.000 0.007 0.000 1.123 190 F HN 0.221 nan 8.300 nan 0.000 0.564 191 T N -2.029 112.599 114.554 0.123 0.000 3.107 191 T HA 0.099 4.449 4.350 -0.000 0.000 0.249 191 T C 0.867 175.607 174.700 0.066 0.000 1.096 191 T CA 0.172 62.264 62.100 -0.015 0.000 1.012 191 T CB -0.917 67.773 68.868 -0.297 0.000 0.977 191 T HN 0.136 nan 8.240 nan 0.000 0.527 192 S N 1.675 117.439 115.700 0.106 0.000 2.572 192 S HA 0.221 4.691 4.470 -0.000 0.000 0.279 192 S C 1.676 176.372 174.600 0.160 0.000 1.341 192 S CA -0.087 58.169 58.200 0.093 0.000 1.043 192 S CB 1.288 64.529 63.200 0.069 0.000 0.887 192 S HN 0.486 nan 8.310 nan 0.000 0.516 193 S N 2.600 118.363 115.700 0.106 0.000 2.368 193 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 193 S C 1.775 176.456 174.600 0.135 0.000 1.030 193 S CA 1.532 59.797 58.200 0.109 0.000 0.999 193 S CB -1.789 61.452 63.200 0.069 0.000 0.844 193 S HN 0.830 nan 8.310 nan 0.000 0.459 194 T N 1.778 116.413 114.554 0.134 0.000 2.624 194 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 194 T C 1.311 176.158 174.700 0.244 0.000 1.041 194 T CA 1.794 63.989 62.100 0.158 0.000 1.159 194 T CB -0.720 68.225 68.868 0.127 0.000 0.863 194 T HN 0.448 nan 8.240 nan 0.000 0.434 195 F N 1.920 121.950 119.950 0.134 0.000 2.171 195 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 195 F C 2.439 178.400 175.800 0.269 0.000 1.090 195 F CA 0.671 58.790 58.000 0.198 0.000 1.293 195 F CB -0.752 38.354 39.000 0.176 0.000 1.013 195 F HN 0.146 nan 8.300 nan 0.000 0.486 196 A N 0.121 123.093 122.820 0.253 0.000 1.892 196 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 196 A C 2.122 179.740 177.584 0.056 0.000 1.188 196 A CA 2.135 54.257 52.037 0.142 0.000 0.631 196 A CB -0.986 18.112 19.000 0.164 0.000 0.822 196 A HN 0.532 nan 8.150 nan 0.000 0.447 197 E N -1.716 118.535 120.200 0.085 0.000 2.038 197 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 197 E C 1.770 178.388 176.600 0.030 0.000 1.000 197 E CA 1.478 57.911 56.400 0.054 0.000 0.803 197 E CB -0.328 29.419 29.700 0.078 0.000 0.750 197 E HN 0.828 nan 8.360 nan 0.000 0.448 198 W N 1.417 122.643 121.300 -0.123 0.000 2.304 198 W HA -0.312 4.348 4.660 -0.000 0.000 0.315 198 W C 2.390 178.762 176.519 -0.244 0.000 1.233 198 W CA 2.529 59.770 57.345 -0.173 0.000 1.261 198 W CB -0.355 28.991 29.460 -0.190 0.000 1.150 198 W HN 0.068 nan 8.180 nan 0.000 0.494 199 A N 0.298 123.029 122.820 -0.149 0.000 1.898 199 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 199 A C 2.072 179.487 177.584 -0.282 0.000 1.181 199 A CA 1.962 53.819 52.037 -0.300 0.000 0.620 199 A CB -1.014 17.854 19.000 -0.220 0.000 0.819 199 A HN 0.433 nan 8.150 nan 0.000 0.442 200 K N -0.186 120.110 120.400 -0.174 0.000 2.002 200 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 200 K C 1.983 178.480 176.600 -0.171 0.000 1.048 200 K CA 1.583 57.794 56.287 -0.127 0.000 0.930 200 K CB -0.326 32.136 32.500 -0.062 0.000 0.714 200 K HN 0.502 nan 8.250 nan 0.000 0.438 201 E N 0.748 120.829 120.200 -0.199 0.000 2.169 201 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 201 E C 1.289 177.735 176.600 -0.257 0.000 1.016 201 E CA 1.672 57.947 56.400 -0.208 0.000 0.817 201 E CB 0.071 29.640 29.700 -0.219 0.000 0.736 201 E HN 0.468 nan 8.360 nan 0.000 0.462 202 R N -1.289 118.986 120.500 -0.375 0.000 2.552 202 R HA 0.274 4.614 4.340 -0.000 0.000 0.314 202 R C 0.945 177.082 176.300 -0.272 0.000 1.041 202 R CA 0.463 56.349 56.100 -0.356 0.000 1.076 202 R CB 0.210 30.206 30.300 -0.506 0.000 1.290 202 R HN 0.092 nan 8.270 nan 0.000 0.563 203 G N 1.923 110.595 108.800 -0.213 0.000 2.249 203 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.273 203 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.273 203 G C -0.012 174.812 174.900 -0.127 0.000 1.036 203 G CA 0.274 45.289 45.100 -0.142 0.000 0.824 203 G HN 0.424 nan 8.290 nan 0.000 0.504 204 I N 0.431 120.907 120.570 -0.157 0.000 2.353 204 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 204 I C 0.791 176.882 176.117 -0.044 0.000 0.992 204 I CA -0.999 60.238 61.300 -0.105 0.000 1.268 204 I CB 1.251 39.179 38.000 -0.120 0.000 1.387 204 I HN 0.204 nan 8.210 nan 0.000 0.478 205 H N 7.067 126.072 119.070 -0.108 0.000 2.527 205 H HA 0.445 5.001 4.556 -0.000 0.000 0.321 205 H C -1.242 174.009 175.328 -0.128 0.000 1.087 205 H CA -0.661 55.326 56.048 -0.102 0.000 1.337 205 H CB 1.229 30.935 29.762 -0.092 0.000 1.440 205 H HN 0.480 nan 8.280 nan 0.000 0.490 206 L N 4.701 125.490 121.223 -0.723 0.000 2.289 206 L HA 0.271 4.611 4.340 -0.000 0.000 0.285 206 L C 0.321 176.573 176.870 -1.030 0.000 1.049 206 L CA -0.292 54.113 54.840 -0.724 0.000 0.804 206 L CB 1.406 43.138 42.059 -0.546 0.000 1.195 206 L HN 0.606 nan 8.230 nan 0.000 0.428 207 E N 3.511 123.249 120.200 -0.769 0.000 2.155 207 E HA 0.404 4.754 4.350 -0.000 0.000 0.264 207 E C -1.540 174.756 176.600 -0.507 0.000 0.886 207 E CA -0.657 55.462 56.400 -0.469 0.000 0.752 207 E CB 1.019 30.654 29.700 -0.109 0.000 1.133 207 E HN 0.277 nan 8.360 nan 0.000 0.414 208 F N 1.570 121.488 119.950 -0.053 0.000 2.422 208 F HA 0.276 4.803 4.527 -0.000 0.000 0.333 208 F C 0.816 176.609 175.800 -0.012 0.000 1.095 208 F CA -0.795 57.147 58.000 -0.097 0.000 1.038 208 F CB 1.797 40.780 39.000 -0.028 0.000 1.156 208 F HN 0.249 nan 8.300 nan 0.000 0.483 209 S N 1.489 117.281 115.700 0.154 0.000 2.555 209 S HA 0.217 4.686 4.470 -0.000 0.000 0.293 209 S C 0.314 175.018 174.600 0.173 0.000 1.248 209 S CA -0.268 58.078 58.200 0.244 0.000 1.096 209 S CB -0.370 62.956 63.200 0.210 0.000 0.881 209 S HN 0.722 nan 8.310 nan 0.000 0.498 210 T N 1.323 115.968 114.554 0.153 0.000 2.938 210 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 210 T C -2.186 172.510 174.700 -0.006 0.000 1.028 210 T CA -1.866 60.279 62.100 0.074 0.000 1.005 210 T CB 0.854 69.786 68.868 0.107 0.000 1.157 210 T HN 0.199 nan 8.240 nan 0.000 0.550 211 P HA 0.132 nan 4.420 nan 0.000 0.231 211 P C -0.129 176.964 177.300 -0.344 0.000 1.168 211 P CA 0.526 63.409 63.100 -0.361 0.000 0.779 211 P CB -0.081 31.215 31.700 -0.674 0.000 0.844 212 Y N -1.696 118.670 120.300 0.111 0.000 2.658 212 Y HA 0.318 4.868 4.550 -0.000 0.000 0.276 212 Y C 0.785 176.794 175.900 0.183 0.000 1.167 212 Y CA -1.106 57.067 58.100 0.122 0.000 1.230 212 Y CB -1.517 36.996 38.460 0.088 0.000 1.144 212 Y HN 0.060 nan 8.280 nan 0.000 0.529 221 E N 0.994 121.098 120.200 -0.160 0.000 2.216 221 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 221 E C 2.095 178.639 176.600 -0.093 0.000 0.988 221 E CA 0.949 57.269 56.400 -0.134 0.000 0.834 221 E CB 0.123 29.794 29.700 -0.049 0.000 0.772 221 E HN 0.492 nan 8.360 nan 0.000 0.479 222 R N 1.130 121.584 120.500 -0.077 0.000 2.090 222 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 222 R C 2.268 178.530 176.300 -0.063 0.000 1.110 222 R CA 1.037 57.104 56.100 -0.055 0.000 0.973 222 R CB -0.226 30.048 30.300 -0.044 0.000 0.869 222 R HN -0.006 nan 8.270 nan 0.000 0.440 223 K N 0.570 120.925 120.400 -0.075 0.000 2.057 223 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 223 K C 1.467 178.012 176.600 -0.091 0.000 1.049 223 K CA 1.486 57.734 56.287 -0.066 0.000 0.931 223 K CB 0.014 32.491 32.500 -0.039 0.000 0.714 223 K HN 0.069 nan 8.250 nan 0.000 0.440 224 N N 0.398 119.028 118.700 -0.118 0.000 2.061 224 N HA -0.148 4.591 4.740 -0.000 0.000 0.193 224 N C 1.758 177.232 175.510 -0.061 0.000 1.030 224 N CA 1.793 54.782 53.050 -0.101 0.000 0.856 224 N CB -0.479 37.933 38.487 -0.125 0.000 1.023 224 N HN 0.151 nan 8.380 nan 0.000 0.424 225 S N 0.902 116.571 115.700 -0.052 0.000 2.355 225 S HA -0.048 4.421 4.470 -0.000 0.000 0.222 225 S C 0.693 175.264 174.600 -0.049 0.000 1.031 225 S CA 0.702 58.882 58.200 -0.033 0.000 0.993 225 S CB -0.232 62.955 63.200 -0.023 0.000 0.859 225 S HN 0.350 nan 8.310 nan 0.000 0.453 229 R N 1.855 122.319 120.500 -0.060 0.000 2.066 229 R HA 0.110 4.450 4.340 -0.000 0.000 0.232 229 R C 2.213 178.468 176.300 -0.075 0.000 1.131 229 R CA 1.163 57.227 56.100 -0.060 0.000 0.955 229 R CB -0.287 29.982 30.300 -0.052 0.000 0.851 229 R HN 0.110 nan 8.270 nan 0.000 0.432 230 L N 0.223 121.393 121.223 -0.089 0.000 1.989 230 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 230 L C 2.026 178.836 176.870 -0.100 0.000 1.071 230 L CA 1.521 56.303 54.840 -0.097 0.000 0.749 230 L CB -0.446 41.539 42.059 -0.123 0.000 0.890 230 L HN 0.269 nan 8.230 nan 0.000 0.431 231 L N -0.130 121.029 121.223 -0.107 0.000 2.013 231 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 231 L C 2.477 179.269 176.870 -0.130 0.000 1.073 231 L CA 2.435 57.208 54.840 -0.113 0.000 0.753 231 L CB -0.939 41.055 42.059 -0.108 0.000 0.890 231 L HN 0.254 nan 8.230 nan 0.000 0.432 232 T N -0.596 113.884 114.554 -0.123 0.000 2.708 232 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 232 T C 1.867 176.490 174.700 -0.129 0.000 1.037 232 T CA 1.739 63.754 62.100 -0.143 0.000 1.146 232 T CB -0.266 68.537 68.868 -0.107 0.000 0.865 232 T HN 0.367 nan 8.240 nan 0.000 0.435 233 K N 0.953 121.296 120.400 -0.095 0.000 2.032 233 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 233 K C 2.292 178.849 176.600 -0.072 0.000 1.048 233 K CA 1.291 57.533 56.287 -0.075 0.000 0.927 233 K CB -0.401 32.062 32.500 -0.062 0.000 0.712 233 K HN 0.300 nan 8.250 nan 0.000 0.441 234 L N 0.903 122.079 121.223 -0.078 0.000 2.042 234 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 234 L C 2.434 179.273 176.870 -0.052 0.000 1.076 234 L CA 1.119 55.923 54.840 -0.060 0.000 0.749 234 L CB -0.355 41.665 42.059 -0.065 0.000 0.893 234 L HN 0.262 nan 8.230 nan 0.000 0.432 235 L N -1.478 119.676 121.223 -0.116 0.000 2.127 235 L HA -0.091 4.249 4.340 -0.000 0.000 0.203 235 L C 2.503 179.286 176.870 -0.145 0.000 1.080 235 L CA 0.415 55.153 54.840 -0.169 0.000 0.768 235 L CB -0.505 41.266 42.059 -0.480 0.000 0.924 235 L HN 0.016 nan 8.230 nan 0.000 0.444 236 V N 0.699 120.516 119.914 -0.163 0.000 2.392 236 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 236 V C 2.493 178.581 176.094 -0.011 0.000 1.059 236 V CA 1.940 64.186 62.300 -0.090 0.000 1.051 236 V CB -1.260 30.507 31.823 -0.093 0.000 0.658 236 V HN 0.586 nan 8.190 nan 0.000 0.455 237 G N -0.502 108.291 108.800 -0.011 0.000 2.679 237 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 237 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 237 G C 1.076 176.000 174.900 0.041 0.000 1.137 237 G CA -0.055 45.050 45.100 0.009 0.000 0.787 237 G HN 0.467 nan 8.290 nan 0.000 0.534 238 R N 0.057 120.607 120.500 0.082 0.000 2.738 238 R HA 0.197 4.537 4.340 -0.000 0.000 0.280 238 R C -1.623 174.804 176.300 0.212 0.000 1.456 238 R CA -1.262 54.912 56.100 0.123 0.000 1.612 238 R CB 1.587 31.962 30.300 0.124 0.000 1.286 238 R HN 0.088 nan 8.270 nan 0.000 0.660 239 P HA -0.173 nan 4.420 nan 0.000 0.218 239 P C 0.960 178.385 177.300 0.209 0.000 1.149 239 P CA 1.537 64.777 63.100 0.233 0.000 0.817 239 P CB 0.356 32.133 31.700 0.127 0.000 0.785 240 T N -2.532 112.087 114.554 0.109 0.000 2.976 240 T HA 0.106 4.456 4.350 -0.000 0.000 0.257 240 T C 1.653 176.345 174.700 -0.013 0.000 1.051 240 T CA 0.590 62.713 62.100 0.037 0.000 1.141 240 T CB -0.367 68.517 68.868 0.026 0.000 0.881 240 T HN 0.146 nan 8.240 nan 0.000 0.461 241 K N 0.595 121.013 120.400 0.031 0.000 2.358 241 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 241 K C 1.898 178.517 176.600 0.031 0.000 1.025 241 K CA -0.140 56.154 56.287 0.011 0.000 1.104 241 K CB 0.060 32.577 32.500 0.029 0.000 0.855 241 K HN 0.655 nan 8.250 nan 0.000 0.531 242 W N 0.562 121.893 121.300 0.051 0.000 2.392 242 W HA -0.242 4.418 4.660 -0.000 0.000 0.279 242 W C 1.331 177.868 176.519 0.031 0.000 1.225 242 W CA 0.441 57.803 57.345 0.029 0.000 1.233 242 W CB -0.869 28.607 29.460 0.027 0.000 1.122 242 W HN 0.047 nan 8.180 nan 0.000 0.561 243 Y N 2.991 122.907 120.300 -0.641 0.000 2.114 243 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 243 Y C 2.069 177.840 175.900 -0.214 0.000 1.143 243 Y CA 2.497 60.245 58.100 -0.587 0.000 1.135 243 Y CB -0.910 37.106 38.460 -0.741 0.000 0.980 243 Y HN -0.220 nan 8.280 nan 0.000 0.499 244 D N 0.125 120.387 120.400 -0.231 0.000 2.311 244 D HA -0.135 4.505 4.640 -0.000 0.000 0.212 244 D C 1.607 177.810 176.300 -0.162 0.000 0.972 244 D CA 1.396 55.276 54.000 -0.200 0.000 0.887 244 D CB -0.132 40.638 40.800 -0.050 0.000 0.915 244 D HN 0.448 nan 8.370 nan 0.000 0.497 245 L N -0.423 120.741 121.223 -0.098 0.000 2.664 245 L HA 0.165 4.505 4.340 -0.000 0.000 0.233 245 L C 2.072 178.917 176.870 -0.042 0.000 1.113 245 L CA -0.155 54.657 54.840 -0.045 0.000 0.896 245 L CB 0.453 42.520 42.059 0.013 0.000 1.163 245 L HN 0.003 nan 8.230 nan 0.000 0.497 246 L N 1.237 122.430 121.223 -0.051 0.000 2.043 246 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 246 L C -0.205 176.613 176.870 -0.088 0.000 1.075 246 L CA 2.142 56.966 54.840 -0.027 0.000 0.752 246 L CB -1.136 40.920 42.059 -0.006 0.000 0.891 246 L HN 0.227 nan 8.230 nan 0.000 0.432 247 P HA -0.134 nan 4.420 nan 0.000 0.215 247 P C 1.975 179.226 177.300 -0.083 0.000 1.153 247 P CA 1.088 64.129 63.100 -0.098 0.000 0.853 247 P CB 0.083 31.725 31.700 -0.098 0.000 0.788 248 V N -0.534 119.332 119.914 -0.079 0.000 2.343 248 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 248 V C 2.480 178.519 176.094 -0.092 0.000 1.051 248 V CA 1.681 63.934 62.300 -0.078 0.000 1.036 248 V CB -1.203 30.581 31.823 -0.064 0.000 0.654 248 V HN -0.038 nan 8.190 nan 0.000 0.451 249 V N -0.050 119.815 119.914 -0.083 0.000 2.255 249 V HA -0.373 3.747 4.120 -0.000 0.000 0.247 249 V C 2.450 178.464 176.094 -0.133 0.000 1.051 249 V CA 2.578 64.821 62.300 -0.095 0.000 1.018 249 V CB -0.732 31.048 31.823 -0.071 0.000 0.641 249 V HN 0.666 nan 8.190 nan 0.000 0.445 250 Q N -0.570 119.144 119.800 -0.143 0.000 2.030 250 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 250 Q C 2.397 178.264 176.000 -0.222 0.000 0.986 250 Q CA 1.948 57.627 55.803 -0.206 0.000 0.843 250 Q CB -0.261 28.353 28.738 -0.205 0.000 0.904 250 Q HN 0.543 nan 8.270 nan 0.000 0.420 251 L N 0.913 122.043 121.223 -0.155 0.000 1.963 251 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 251 L C 1.299 178.054 176.870 -0.192 0.000 1.076 251 L CA 1.854 56.611 54.840 -0.138 0.000 0.772 251 L CB -1.609 40.389 42.059 -0.101 0.000 0.892 251 L HN 0.422 nan 8.230 nan 0.000 0.435 255 N N 1.039 119.705 118.700 -0.057 0.000 2.598 255 N HA 0.212 4.952 4.740 -0.000 0.000 0.309 255 N C -1.004 174.496 175.510 -0.017 0.000 1.645 255 N CA 0.241 53.268 53.050 -0.039 0.000 0.936 255 N CB 1.395 39.731 38.487 -0.252 0.000 1.323 255 N HN -0.075 nan 8.380 nan 0.000 0.497 256 T N 0.544 115.135 114.554 0.062 0.000 3.031 256 T HA 0.101 4.451 4.350 -0.000 0.000 0.305 256 T C -0.558 174.266 174.700 0.207 0.000 0.985 256 T CA -0.517 61.654 62.100 0.119 0.000 1.008 256 T CB 1.301 70.222 68.868 0.089 0.000 1.005 256 T HN 0.224 nan 8.240 nan 0.000 0.444 257 Y N 3.384 123.738 120.300 0.091 0.000 2.895 257 Y HA 0.200 4.750 4.550 -0.000 0.000 0.334 257 Y C 0.491 176.388 175.900 -0.004 0.000 1.261 257 Y CA 0.553 58.685 58.100 0.053 0.000 1.560 257 Y CB 0.407 38.876 38.460 0.016 0.000 1.253 257 Y HN 0.547 nan 8.280 nan 0.000 0.582 258 S N 7.190 122.447 115.700 -0.738 0.000 2.451 258 S HA 0.415 4.885 4.470 -0.000 0.000 0.301 258 S C -1.814 172.066 174.600 -1.200 0.000 1.116 258 S CA -1.791 55.768 58.200 -1.068 0.000 1.093 258 S CB 1.516 64.311 63.200 -0.675 0.000 1.017 258 S HN 0.655 nan 8.310 nan 0.000 0.482 259 P HA -0.072 nan 4.420 nan 0.000 0.217 259 P C 1.285 178.370 177.300 -0.359 0.000 1.150 259 P CA 0.762 63.505 63.100 -0.596 0.000 0.832 259 P CB 0.047 31.509 31.700 -0.397 0.000 0.787 260 V N -1.514 118.181 119.914 -0.364 0.000 2.488 260 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 260 V C 2.032 178.045 176.094 -0.134 0.000 1.046 260 V CA 1.343 63.522 62.300 -0.202 0.000 1.053 260 V CB -1.107 30.612 31.823 -0.174 0.000 0.679 260 V HN -0.007 nan 8.190 nan 0.000 0.458 261 L N -0.686 120.441 121.223 -0.161 0.000 2.509 261 L HA 0.235 4.575 4.340 -0.000 0.000 0.222 261 L C 1.459 178.361 176.870 0.053 0.000 1.123 261 L CA 0.550 55.378 54.840 -0.020 0.000 0.856 261 L CB -0.769 41.293 42.059 0.005 0.000 0.985 261 L HN 0.258 nan 8.230 nan 0.000 0.456 262 K N -1.543 118.805 120.400 -0.087 0.000 3.363 262 K HA -0.259 4.061 4.320 -0.000 0.000 0.313 262 K C -0.520 175.976 176.600 -0.173 0.000 1.259 262 K CA 1.203 57.460 56.287 -0.050 0.000 0.942 262 K CB -1.827 30.605 32.500 -0.113 0.000 1.229 262 K HN 0.296 nan 8.250 nan 0.000 0.440 263 Y N -0.958 119.431 120.300 0.149 0.000 2.889 263 Y HA 0.322 4.872 4.550 -0.000 0.000 0.317 263 Y C 0.773 176.763 175.900 0.151 0.000 1.414 263 Y CA -0.412 57.803 58.100 0.192 0.000 1.091 263 Y CB 0.934 39.472 38.460 0.131 0.000 1.358 263 Y HN -0.007 nan 8.280 nan 0.000 0.487 264 T N -1.765 113.024 114.554 0.392 0.000 2.902 264 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 264 T C -2.455 172.407 174.700 0.270 0.000 1.009 264 T CA -2.219 60.048 62.100 0.277 0.000 1.051 264 T CB 1.785 70.820 68.868 0.279 0.000 0.999 264 T HN 0.218 nan 8.240 nan 0.000 0.474 265 P HA -0.109 nan 4.420 nan 0.000 0.218 265 P C 1.157 178.717 177.300 0.435 0.000 1.148 265 P CA 1.177 64.422 63.100 0.242 0.000 0.822 265 P CB -0.079 31.691 31.700 0.117 0.000 0.784 266 H N -0.135 119.180 119.070 0.408 0.000 2.293 266 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 266 H C 2.098 177.673 175.328 0.411 0.000 1.082 266 H CA 1.870 58.265 56.048 0.578 0.000 1.308 266 H CB -0.393 29.664 29.762 0.492 0.000 1.375 266 H HN 0.042 nan 8.280 nan 0.000 0.495 267 Q N -0.107 119.939 119.800 0.411 0.000 2.133 267 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 267 Q C 2.464 178.497 176.000 0.055 0.000 0.991 267 Q CA 1.923 57.860 55.803 0.223 0.000 0.867 267 Q CB -0.125 28.732 28.738 0.199 0.000 0.911 267 Q HN 0.514 nan 8.270 nan 0.000 0.417 268 L N -0.118 121.135 121.223 0.051 0.000 2.093 268 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 268 L C 2.293 179.117 176.870 -0.076 0.000 1.085 268 L CA 0.705 55.526 54.840 -0.031 0.000 0.755 268 L CB -0.262 41.809 42.059 0.020 0.000 0.904 268 L HN 0.331 nan 8.230 nan 0.000 0.435 269 L N -1.391 119.755 121.223 -0.129 0.000 2.068 269 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 269 L C 1.988 178.559 176.870 -0.498 0.000 1.076 269 L CA 1.381 55.971 54.840 -0.417 0.000 0.753 269 L CB 0.015 41.546 42.059 -0.879 0.000 0.910 269 L HN 0.162 nan 8.230 nan 0.000 0.439 270 F N -0.020 119.787 119.950 -0.240 0.000 2.749 270 F HA 0.349 4.876 4.527 -0.000 0.000 0.300 270 F C 0.934 176.673 175.800 -0.101 0.000 1.103 270 F CA 0.514 58.392 58.000 -0.203 0.000 1.342 270 F CB 0.455 39.242 39.000 -0.355 0.000 1.098 270 F HN 0.117 nan 8.300 nan 0.000 0.586 271 G N 0.485 109.308 108.800 0.038 0.000 3.438 271 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.684 271 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.684 271 G C 0.262 175.171 174.900 0.015 0.000 1.192 271 G CA -0.787 44.321 45.100 0.014 0.000 1.013 271 G HN 0.086 nan 8.290 nan 0.000 0.530 272 I N 0.713 121.247 120.570 -0.061 0.000 2.248 272 I HA -0.065 4.105 4.170 -0.000 0.000 0.248 272 I C 1.813 177.934 176.117 0.007 0.000 1.107 272 I CA 1.669 62.906 61.300 -0.106 0.000 1.373 272 I CB 0.051 37.871 38.000 -0.300 0.000 1.055 272 I HN 0.511 nan 8.210 nan 0.000 0.418 273 D N -0.163 120.247 120.400 0.016 0.000 2.501 273 D HA 0.199 4.839 4.640 -0.000 0.000 0.226 273 D C 0.419 176.745 176.300 0.043 0.000 1.198 273 D CA 0.147 54.171 54.000 0.041 0.000 0.830 273 D CB 0.467 41.287 40.800 0.034 0.000 1.014 273 D HN 0.137 nan 8.370 nan 0.000 0.496 274 S N 0.212 115.943 115.700 0.052 0.000 2.624 274 S HA 0.102 4.572 4.470 -0.000 0.000 0.263 274 S C 0.449 175.077 174.600 0.047 0.000 1.287 274 S CA -0.453 57.778 58.200 0.052 0.000 0.990 274 S CB 1.151 64.394 63.200 0.073 0.000 0.950 274 S HN 0.205 nan 8.310 nan 0.000 0.561 275 N N 1.531 120.247 118.700 0.026 0.000 2.420 275 N HA 0.020 4.760 4.740 -0.000 0.000 0.262 275 N C -0.312 175.182 175.510 -0.027 0.000 1.144 275 N CA 0.134 53.186 53.050 0.004 0.000 0.952 275 N CB 0.567 39.050 38.487 -0.008 0.000 1.081 275 N HN 0.418 nan 8.380 nan 0.000 0.480 276 T N 3.327 117.862 114.554 -0.031 0.000 2.930 276 T HA 0.135 4.485 4.350 -0.000 0.000 0.306 276 T C -1.408 173.120 174.700 -0.286 0.000 1.045 276 T CA -1.153 60.875 62.100 -0.120 0.000 1.134 276 T CB 0.740 69.602 68.868 -0.010 0.000 0.961 276 T HN 0.430 nan 8.240 nan 0.000 0.545 277 P HA 0.155 nan 4.420 nan 0.000 0.225 277 P C -0.470 176.491 177.300 -0.565 0.000 1.156 277 P CA 0.545 63.259 63.100 -0.643 0.000 0.787 277 P CB 0.096 31.293 31.700 -0.838 0.000 0.802 278 F N -1.190 118.714 119.950 -0.077 0.000 2.408 278 F HA 0.552 5.079 4.527 -0.000 0.000 0.344 278 F C 1.633 177.411 175.800 -0.038 0.000 1.112 278 F CA -1.081 56.880 58.000 -0.064 0.000 1.096 278 F CB 0.466 39.416 39.000 -0.083 0.000 1.129 278 F HN -0.202 nan 8.300 nan 0.000 0.486 279 A N 2.154 125.051 122.820 0.128 0.000 1.855 279 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 279 A C 1.222 178.852 177.584 0.077 0.000 1.191 279 A CA 1.021 53.101 52.037 0.072 0.000 0.613 279 A CB -0.378 18.649 19.000 0.044 0.000 0.829 279 A HN 0.718 nan 8.150 nan 0.000 0.442 280 N N -1.170 117.576 118.700 0.077 0.000 2.476 280 N HA 0.233 4.973 4.740 -0.000 0.000 0.275 280 N C 0.139 175.675 175.510 0.043 0.000 1.190 280 N CA -0.182 52.894 53.050 0.043 0.000 0.977 280 N CB 1.128 39.624 38.487 0.014 0.000 1.200 280 N HN 0.261 nan 8.380 nan 0.000 0.515 281 Q N 0.168 119.973 119.800 0.008 0.000 2.342 281 Q HA 0.119 4.459 4.340 -0.000 0.000 0.261 281 Q C 0.467 176.432 176.000 -0.058 0.000 0.841 281 Q CA 0.297 56.086 55.803 -0.024 0.000 0.969 281 Q CB 0.361 29.107 28.738 0.013 0.000 1.136 281 Q HN 0.640 nan 8.270 nan 0.000 0.528 282 D N 1.082 121.458 120.400 -0.039 0.000 2.144 282 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 282 D C 1.615 177.879 176.300 -0.059 0.000 0.984 282 D CA 2.082 56.056 54.000 -0.043 0.000 0.834 282 D CB 0.352 41.135 40.800 -0.029 0.000 0.955 282 D HN 0.343 nan 8.370 nan 0.000 0.465 283 T N -1.977 112.540 114.554 -0.062 0.000 2.990 283 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 283 T C 1.356 175.988 174.700 -0.112 0.000 1.041 283 T CA -0.243 61.815 62.100 -0.070 0.000 1.010 283 T CB 0.247 69.089 68.868 -0.044 0.000 1.003 283 T HN 0.106 nan 8.240 nan 0.000 0.499 284 L N 2.133 123.267 121.223 -0.148 0.000 3.678 284 L HA -0.205 4.135 4.340 -0.000 0.000 0.425 284 L C -0.559 176.238 176.870 -0.121 0.000 1.240 284 L CA 0.645 55.329 54.840 -0.261 0.000 0.876 284 L CB -2.058 39.714 42.059 -0.479 0.000 1.766 284 L HN 0.385 nan 8.230 nan 0.000 0.917 285 D N -1.693 118.689 120.400 -0.029 0.000 2.837 285 D HA -0.174 4.466 4.640 -0.000 0.000 0.230 285 D C -0.180 176.112 176.300 -0.013 0.000 1.152 285 D CA 0.873 54.878 54.000 0.008 0.000 0.736 285 D CB -0.546 40.293 40.800 0.065 0.000 1.084 285 D HN 0.133 nan 8.370 nan 0.000 0.429 286 L N 0.066 121.266 121.223 -0.038 0.000 2.289 286 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 286 L C 1.761 178.615 176.870 -0.026 0.000 1.049 286 L CA 0.235 55.052 54.840 -0.037 0.000 0.804 286 L CB 1.544 43.569 42.059 -0.056 0.000 1.195 286 L HN -0.136 nan 8.230 nan 0.000 0.428 287 T N 1.399 115.942 114.554 -0.019 0.000 3.111 287 T HA 0.217 4.567 4.350 -0.000 0.000 0.236 287 T C 0.853 175.544 174.700 -0.015 0.000 0.984 287 T CA -0.070 62.021 62.100 -0.014 0.000 1.195 287 T CB 0.219 69.082 68.868 -0.008 0.000 0.929 287 T HN 0.369 nan 8.240 nan 0.000 0.431 288 R N 2.771 123.262 120.500 -0.015 0.000 2.756 288 R HA 0.034 4.374 4.340 -0.000 0.000 0.264 288 R C 1.759 178.050 176.300 -0.015 0.000 1.026 288 R CA 0.023 56.115 56.100 -0.013 0.000 1.121 288 R CB 0.392 30.685 30.300 -0.012 0.000 0.999 288 R HN 0.478 nan 8.270 nan 0.000 0.449 289 E N 3.356 123.549 120.200 -0.012 0.000 2.077 289 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 289 E C 1.031 177.623 176.600 -0.013 0.000 0.989 289 E CA 1.971 58.364 56.400 -0.012 0.000 0.800 289 E CB -0.199 29.496 29.700 -0.009 0.000 0.746 289 E HN 0.769 nan 8.360 nan 0.000 0.452 290 E N 0.818 121.011 120.200 -0.011 0.000 2.204 290 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 290 E C 2.019 178.609 176.600 -0.017 0.000 0.989 290 E CA 1.152 57.546 56.400 -0.010 0.000 0.824 290 E CB -0.191 29.506 29.700 -0.004 0.000 0.756 290 E HN 0.415 nan 8.360 nan 0.000 0.477 291 E N 0.524 120.711 120.200 -0.022 0.000 2.051 291 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 291 E C 2.018 178.594 176.600 -0.040 0.000 0.979 291 E CA 0.501 56.881 56.400 -0.032 0.000 0.803 291 E CB 0.125 29.804 29.700 -0.034 0.000 0.761 291 E HN 0.163 nan 8.360 nan 0.000 0.451 292 L N 0.776 121.977 121.223 -0.036 0.000 2.027 292 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 292 L C 2.316 179.164 176.870 -0.037 0.000 1.074 292 L CA 1.425 56.242 54.840 -0.040 0.000 0.745 292 L CB -1.280 40.759 42.059 -0.034 0.000 0.898 292 L HN 0.088 nan 8.230 nan 0.000 0.433 293 S N 0.100 115.783 115.700 -0.029 0.000 2.420 293 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 293 S C 1.990 176.573 174.600 -0.029 0.000 1.023 293 S CA 1.058 59.243 58.200 -0.025 0.000 0.991 293 S CB -0.202 62.987 63.200 -0.018 0.000 0.792 293 S HN 0.343 nan 8.310 nan 0.000 0.488 294 L N 0.294 121.497 121.223 -0.033 0.000 2.102 294 L HA 0.054 4.394 4.340 -0.000 0.000 0.202 294 L C 2.223 179.062 176.870 -0.052 0.000 1.076 294 L CA 0.746 55.563 54.840 -0.039 0.000 0.761 294 L CB -0.243 41.794 42.059 -0.036 0.000 0.921 294 L HN 0.305 nan 8.230 nan 0.000 0.444 295 L N -0.313 120.875 121.223 -0.059 0.000 1.994 295 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 295 L C 2.556 179.392 176.870 -0.058 0.000 1.071 295 L CA 1.765 56.562 54.840 -0.071 0.000 0.745 295 L CB -0.864 41.145 42.059 -0.083 0.000 0.892 295 L HN 0.244 nan 8.230 nan 0.000 0.431 296 Q N 0.148 119.919 119.800 -0.048 0.000 2.062 296 Q HA -0.333 4.007 4.340 -0.000 0.000 0.209 296 Q C 2.286 178.265 176.000 -0.035 0.000 0.996 296 Q CA 2.465 58.245 55.803 -0.038 0.000 0.859 296 Q CB -0.396 28.322 28.738 -0.033 0.000 0.920 296 Q HN 0.753 nan 8.270 nan 0.000 0.415 297 E N -0.336 119.841 120.200 -0.038 0.000 2.058 297 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 297 E C 2.140 178.712 176.600 -0.047 0.000 0.997 297 E CA 1.231 57.608 56.400 -0.038 0.000 0.801 297 E CB -0.134 29.543 29.700 -0.038 0.000 0.746 297 E HN 0.372 nan 8.360 nan 0.000 0.450 298 I N 0.240 120.774 120.570 -0.059 0.000 2.202 298 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 298 I C 2.725 178.808 176.117 -0.057 0.000 1.091 298 I CA 1.021 62.275 61.300 -0.077 0.000 1.368 298 I CB -0.302 37.642 38.000 -0.093 0.000 1.058 298 I HN 0.052 nan 8.210 nan 0.000 0.410 299 R N 0.139 120.619 120.500 -0.034 0.000 2.117 299 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 299 R C 2.322 178.640 176.300 0.030 0.000 1.143 299 R CA 2.040 58.142 56.100 0.005 0.000 0.968 299 R CB -0.517 29.779 30.300 -0.006 0.000 0.863 299 R HN 0.391 nan 8.270 nan 0.000 0.444 300 T N -0.233 114.323 114.554 0.004 0.000 2.809 300 T HA -0.070 4.280 4.350 -0.000 0.000 0.260 300 T C 1.322 176.047 174.700 0.042 0.000 1.039 300 T CA 1.542 63.648 62.100 0.009 0.000 1.141 300 T CB 0.043 68.905 68.868 -0.010 0.000 0.869 300 T HN 0.314 nan 8.240 nan 0.000 0.437 301 S N 0.218 115.924 115.700 0.009 0.000 2.558 301 S HA 0.425 4.895 4.470 -0.000 0.000 0.238 301 S C 0.884 175.440 174.600 -0.074 0.000 1.183 301 S CA -0.552 57.648 58.200 0.001 0.000 1.185 301 S CB -0.101 63.090 63.200 -0.015 0.000 1.003 301 S HN 0.312 nan 8.310 nan 0.000 0.478 302 L N -0.196 120.955 121.223 -0.121 0.000 2.200 302 L HA 0.295 4.635 4.340 -0.000 0.000 0.200 302 L C 1.237 177.773 176.870 -0.555 0.000 1.072 302 L CA 0.998 55.600 54.840 -0.395 0.000 0.787 302 L CB 0.139 41.864 42.059 -0.556 0.000 0.957 302 L HN 0.547 nan 8.230 nan 0.000 0.459 303 Y N -2.814 117.442 120.300 -0.074 0.000 2.467 303 Y HA 0.230 4.780 4.550 -0.000 0.000 0.259 303 Y C 1.128 176.847 175.900 -0.300 0.000 1.084 303 Y CA -0.672 57.295 58.100 -0.222 0.000 1.275 303 Y CB 0.189 38.444 38.460 -0.342 0.000 1.208 303 Y HN 0.082 nan 8.280 nan 0.000 0.511 304 H N 0.000 119.124 119.070 0.090 0.000 2.539 304 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 304 H CA 0.000 56.078 56.048 0.050 0.000 1.023 304 H CB 0.000 29.794 29.762 0.054 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496