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 1c3h_1_A DATA FIRST_RESID 111 DATA SEQUENCE AYMYRSAFSV GLETRVTVPN VPIRFTKIFY NQQNHYDGST GKFYCNIPGL DATA SEQUENCE YYFSYHITVY MKDVKVSLFK KDKAVLFTYD QYQEKNVDQA SGSVLLHLEV DATA SEQUENCE GDQVWLQVYG DGDHNGLYAD NVNDSTFTGF LLYHDTN 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 111 A HA 0.000 nan 4.320 nan 0.000 0.244 111 A C 0.000 177.631 177.584 0.079 0.000 1.274 111 A CA 0.000 52.078 52.037 0.068 0.000 0.836 111 A CB 0.000 19.033 19.000 0.055 0.000 0.831 112 Y N 3.746 124.033 120.300 -0.022 0.000 2.511 112 Y HA 0.565 5.248 4.550 0.220 0.000 0.332 112 Y C 0.076 175.940 175.900 -0.060 0.000 1.177 112 Y CA 0.121 58.180 58.100 -0.068 0.000 1.422 112 Y CB 0.507 38.887 38.460 -0.134 0.000 1.271 112 Y HN 0.587 nan 8.280 nan 0.000 0.550 113 M N 7.154 126.207 119.600 -0.912 0.000 2.253 113 M HA 0.160 4.772 4.480 0.219 0.000 0.314 113 M C -1.479 174.187 176.300 -1.058 0.000 1.019 113 M CA -0.663 54.244 55.300 -0.655 0.000 0.932 113 M CB 1.317 33.742 32.600 -0.293 0.000 1.606 113 M HN 0.664 nan 8.290 nan 0.000 0.430 114 Y N 3.422 123.376 120.300 -0.577 0.000 2.644 114 Y HA 0.167 4.847 4.550 0.217 0.000 0.354 114 Y C 0.434 176.231 175.900 -0.173 0.000 1.166 114 Y CA 0.516 58.404 58.100 -0.354 0.000 1.591 114 Y CB -0.055 38.198 38.460 -0.344 0.000 1.346 114 Y HN 0.406 nan 8.280 nan 0.000 0.497 115 R N 1.550 122.039 120.500 -0.018 0.000 2.670 115 R HA 0.701 5.172 4.340 0.219 0.000 0.289 115 R C -0.831 175.632 176.300 0.272 0.000 0.965 115 R CA -1.006 55.149 56.100 0.092 0.000 0.899 115 R CB 2.147 32.462 30.300 0.026 0.000 1.173 115 R HN 0.390 nan 8.270 nan 0.000 0.456 116 S N 1.009 116.911 115.700 0.336 0.000 2.616 116 S HA 0.671 5.273 4.470 0.219 0.000 0.276 116 S C -1.870 173.048 174.600 0.529 0.000 1.159 116 S CA -0.400 58.156 58.200 0.593 0.000 1.000 116 S CB 1.217 64.939 63.200 0.869 0.000 1.117 116 S HN 0.796 nan 8.310 nan 0.000 0.464 117 A N 3.349 126.502 122.820 0.555 0.000 2.612 117 A HA 0.961 5.413 4.320 0.219 0.000 0.293 117 A C -1.455 176.499 177.584 0.616 0.000 1.075 117 A CA -0.721 51.576 52.037 0.434 0.000 0.680 117 A CB 1.123 20.238 19.000 0.193 0.000 1.279 117 A HN 1.831 nan 8.150 nan 0.000 0.411 118 F N -0.984 119.136 119.950 0.283 0.000 2.678 118 F HA 0.843 5.519 4.527 0.248 0.000 0.308 118 F C -0.764 175.090 175.800 0.090 0.000 1.118 118 F CA -0.575 57.586 58.000 0.269 0.000 0.959 118 F CB 1.449 40.588 39.000 0.230 0.000 1.305 118 F HN 0.772 nan 8.300 nan 0.000 0.443 119 S N 2.674 118.501 115.700 0.211 0.000 2.750 119 S HA 0.731 5.332 4.470 0.219 0.000 0.276 119 S C -1.459 173.364 174.600 0.372 0.000 1.165 119 S CA -0.228 58.025 58.200 0.088 0.000 1.047 119 S CB 0.872 64.125 63.200 0.088 0.000 1.056 119 S HN 1.663 nan 8.310 nan 0.000 0.481 120 V N 2.181 122.257 119.914 0.270 0.000 3.001 120 V HA 1.110 5.362 4.120 0.219 0.000 0.314 120 V C 0.323 176.646 176.094 0.382 0.000 1.099 120 V CA -0.192 62.279 62.300 0.285 0.000 0.989 120 V CB 1.362 33.154 31.823 -0.052 0.000 1.040 120 V HN 0.929 nan 8.190 nan 0.000 0.434 121 G N 0.026 109.126 108.800 0.500 0.000 3.022 121 G HA2 0.681 4.772 3.960 0.219 0.000 0.284 121 G HA3 0.681 4.772 3.960 0.219 0.000 0.284 121 G C -0.605 174.632 174.900 0.562 0.000 1.375 121 G CA -0.396 45.084 45.100 0.632 0.000 0.902 121 G HN 0.845 nan 8.290 nan 0.000 0.538 122 L N -2.390 119.113 121.223 0.467 0.000 2.746 122 L HA 0.381 4.852 4.340 0.219 0.000 0.230 122 L C 1.504 178.501 176.870 0.211 0.000 1.034 122 L CA 0.442 55.457 54.840 0.292 0.000 0.922 122 L CB 0.616 42.810 42.059 0.224 0.000 1.496 122 L HN 0.830 nan 8.230 nan 0.000 0.498 123 E N -0.667 119.675 120.200 0.237 0.000 4.459 123 E HA -0.226 4.256 4.350 0.219 0.000 0.312 123 E C 0.177 176.896 176.600 0.198 0.000 0.670 123 E CA 0.985 57.502 56.400 0.195 0.000 1.781 123 E CB -0.434 29.354 29.700 0.147 0.000 1.823 123 E HN 0.362 nan 8.360 nan 0.000 0.453 124 T N -2.161 112.514 114.554 0.202 0.000 3.209 124 T HA 0.319 4.800 4.350 0.219 0.000 0.399 124 T C -0.577 174.224 174.700 0.167 0.000 1.719 124 T CA 0.440 62.685 62.100 0.242 0.000 1.039 124 T CB 1.189 70.214 68.868 0.262 0.000 1.742 124 T HN 0.327 nan 8.240 nan 0.000 0.485 125 R N 2.096 122.710 120.500 0.190 0.000 1.676 125 R HA -0.010 4.462 4.340 0.219 0.000 0.028 125 R C -0.626 175.735 176.300 0.103 0.000 0.822 125 R CA 0.648 56.797 56.100 0.083 0.000 3.532 125 R CB -0.880 29.434 30.300 0.023 0.000 0.730 125 R HN 0.560 nan 8.270 nan 0.000 0.580 126 V N 3.949 123.922 119.914 0.098 0.000 2.906 126 V HA -0.142 4.110 4.120 0.219 0.000 0.265 126 V C 1.135 177.310 176.094 0.134 0.000 0.954 126 V CA 1.981 64.319 62.300 0.063 0.000 1.161 126 V CB -0.190 31.658 31.823 0.041 0.000 0.849 126 V HN 0.748 nan 8.190 nan 0.000 0.460 127 T N 0.273 114.868 114.554 0.069 0.000 3.092 127 T HA 0.156 4.637 4.350 0.219 0.000 0.273 127 T C 0.122 174.836 174.700 0.024 0.000 0.898 127 T CA 0.323 62.473 62.100 0.083 0.000 0.868 127 T CB 0.562 69.473 68.868 0.071 0.000 1.228 127 T HN 0.438 nan 8.240 nan 0.000 0.555 128 V N 5.463 125.366 119.914 -0.018 0.000 2.364 128 V HA 0.608 4.859 4.120 0.219 0.000 0.272 128 V C -2.482 173.563 176.094 -0.082 0.000 1.036 128 V CA -2.219 60.054 62.300 -0.044 0.000 0.880 128 V CB 1.426 33.213 31.823 -0.060 0.000 0.991 128 V HN 0.221 nan 8.190 nan 0.000 0.460 129 P HA 0.381 nan 4.420 nan 0.000 0.284 129 P C 0.069 177.242 177.300 -0.211 0.000 1.292 129 P CA -0.301 62.700 63.100 -0.165 0.000 0.800 129 P CB 0.772 32.425 31.700 -0.080 0.000 1.188 130 N N -3.070 115.384 118.700 -0.410 0.000 2.857 130 N HA -0.131 4.740 4.740 0.219 0.000 0.242 130 N C 0.199 175.583 175.510 -0.210 0.000 0.983 130 N CA 1.434 54.314 53.050 -0.282 0.000 0.934 130 N CB -1.351 37.113 38.487 -0.038 0.000 1.115 130 N HN 0.479 nan 8.380 nan 0.000 0.593 131 V N -2.572 117.205 119.914 -0.228 0.000 2.960 131 V HA 0.732 4.984 4.120 0.219 0.000 0.315 131 V C -2.443 173.522 176.094 -0.214 0.000 1.087 131 V CA -1.902 60.272 62.300 -0.212 0.000 0.982 131 V CB 2.313 34.030 31.823 -0.176 0.000 1.039 131 V HN -0.167 nan 8.190 nan 0.000 0.437 132 P HA 0.276 nan 4.420 nan 0.000 0.267 132 P C -0.040 177.174 177.300 -0.144 0.000 1.209 132 P CA 0.149 63.124 63.100 -0.208 0.000 0.763 132 P CB 0.445 31.780 31.700 -0.608 0.000 0.816 133 I N 4.471 124.975 120.570 -0.110 0.000 2.662 133 I HA -0.008 4.294 4.170 0.219 0.000 0.285 133 I C 1.381 177.342 176.117 -0.259 0.000 1.161 133 I CA 0.383 61.513 61.300 -0.283 0.000 1.415 133 I CB -0.032 37.674 38.000 -0.490 0.000 1.385 133 I HN 0.129 nan 8.210 nan 0.000 0.552 134 R N 6.707 127.072 120.500 -0.226 0.000 2.391 134 R HA 0.317 4.789 4.340 0.219 0.000 0.310 134 R C -1.033 175.266 176.300 -0.002 0.000 1.174 134 R CA -0.473 55.614 56.100 -0.023 0.000 1.118 134 R CB 0.156 30.443 30.300 -0.021 0.000 1.134 134 R HN 0.345 nan 8.270 nan 0.000 0.524 135 F N 0.763 120.913 119.950 0.333 0.000 2.456 135 F HA 0.070 4.740 4.527 0.238 0.000 0.358 135 F C 1.867 177.852 175.800 0.309 0.000 1.095 135 F CA 0.031 58.203 58.000 0.286 0.000 1.216 135 F CB 1.167 40.333 39.000 0.277 0.000 1.125 135 F HN 0.418 nan 8.300 nan 0.000 0.549 136 T N -1.801 112.957 114.554 0.339 0.000 2.975 136 T HA 0.123 4.605 4.350 0.219 0.000 0.261 136 T C 0.418 175.212 174.700 0.156 0.000 0.984 136 T CA -0.478 61.767 62.100 0.242 0.000 0.911 136 T CB -0.042 68.909 68.868 0.140 0.000 1.127 136 T HN 0.403 nan 8.240 nan 0.000 0.514 137 K N 1.556 122.029 120.400 0.123 0.000 2.316 137 K HA 0.427 4.878 4.320 0.219 0.000 0.289 137 K C -1.202 175.306 176.600 -0.153 0.000 1.070 137 K CA -0.671 55.575 56.287 -0.067 0.000 0.928 137 K CB 0.141 32.564 32.500 -0.128 0.000 1.039 137 K HN 0.111 nan 8.250 nan 0.000 0.480 138 I N 6.178 126.656 120.570 -0.153 0.000 2.297 138 I HA 0.132 4.433 4.170 0.219 0.000 0.291 138 I C 0.140 176.161 176.117 -0.161 0.000 1.033 138 I CA -0.104 61.157 61.300 -0.064 0.000 1.253 138 I CB 0.761 38.791 38.000 0.050 0.000 1.396 138 I HN 0.668 nan 8.210 nan 0.000 0.476 139 F N 5.257 125.291 119.950 0.139 0.000 2.387 139 F HA 0.143 4.817 4.527 0.245 0.000 0.294 139 F C 0.344 176.274 175.800 0.216 0.000 1.093 139 F CA 0.269 58.352 58.000 0.138 0.000 1.420 139 F CB 0.065 39.130 39.000 0.107 0.000 1.086 139 F HN 0.324 nan 8.300 nan 0.000 0.531 140 Y N -0.175 120.267 120.300 0.237 0.000 2.409 140 Y HA 0.339 5.023 4.550 0.223 0.000 0.321 140 Y C -0.965 175.060 175.900 0.208 0.000 1.209 140 Y CA -1.480 56.722 58.100 0.170 0.000 1.086 140 Y CB 0.983 39.520 38.460 0.128 0.000 1.320 140 Y HN -0.088 nan 8.280 nan 0.000 0.440 141 N N 3.668 122.170 118.700 -0.329 0.000 2.471 141 N HA 0.021 4.893 4.740 0.219 0.000 0.264 141 N C 0.465 175.795 175.510 -0.300 0.000 1.493 141 N CA 0.150 53.148 53.050 -0.088 0.000 0.932 141 N CB 0.333 38.915 38.487 0.157 0.000 1.405 141 N HN 0.806 nan 8.380 nan 0.000 0.505 142 Q N 0.309 119.635 119.800 -0.789 0.000 2.118 142 Q HA -0.168 4.304 4.340 0.219 0.000 0.211 142 Q C 0.895 176.760 176.000 -0.225 0.000 0.998 142 Q CA 2.185 57.696 55.803 -0.487 0.000 0.872 142 Q CB 0.129 28.561 28.738 -0.510 0.000 0.925 142 Q HN 0.439 nan 8.270 nan 0.000 0.414 143 Q N -0.191 119.479 119.800 -0.217 0.000 2.444 143 Q HA 0.148 4.619 4.340 0.219 0.000 0.206 143 Q C -0.468 175.332 176.000 -0.333 0.000 0.948 143 Q CA 0.587 56.178 55.803 -0.354 0.000 0.946 143 Q CB 0.120 28.407 28.738 -0.753 0.000 1.027 143 Q HN 0.492 nan 8.270 nan 0.000 0.513 144 N N -0.315 118.316 118.700 -0.115 0.000 2.721 144 N HA -0.228 4.643 4.740 0.219 0.000 0.249 144 N C -0.177 175.425 175.510 0.154 0.000 1.072 144 N CA 0.396 53.463 53.050 0.028 0.000 0.710 144 N CB -0.782 37.708 38.487 0.006 0.000 0.993 144 N HN 0.338 nan 8.380 nan 0.000 0.547 145 H N -1.342 117.862 119.070 0.223 0.000 2.535 145 H HA 0.065 4.751 4.556 0.216 0.000 0.273 145 H C 0.081 175.526 175.328 0.195 0.000 0.983 145 H CA 0.487 56.644 56.048 0.181 0.000 1.238 145 H CB 0.015 29.969 29.762 0.321 0.000 1.412 145 H HN 0.521 nan 8.280 nan 0.000 0.562 146 Y N 1.602 122.058 120.300 0.260 0.000 2.330 146 Y HA 0.314 5.003 4.550 0.230 0.000 0.336 146 Y C -0.720 175.273 175.900 0.154 0.000 1.036 146 Y CA -1.491 56.670 58.100 0.103 0.000 1.125 146 Y CB 0.967 39.362 38.460 -0.107 0.000 1.194 146 Y HN -0.111 nan 8.280 nan 0.000 0.469 147 D N 3.899 123.936 120.400 -0.606 0.000 2.427 147 D HA 0.265 5.037 4.640 0.219 0.000 0.226 147 D C 1.024 176.926 176.300 -0.663 0.000 1.076 147 D CA -0.033 53.728 54.000 -0.399 0.000 0.849 147 D CB 1.147 41.930 40.800 -0.027 0.000 1.052 147 D HN 0.859 nan 8.370 nan 0.000 0.515 148 G N 2.135 110.720 108.800 -0.358 0.000 2.498 148 G HA2 -0.208 3.884 3.960 0.219 0.000 0.219 148 G HA3 -0.208 3.884 3.960 0.219 0.000 0.219 148 G C 1.357 176.231 174.900 -0.044 0.000 1.119 148 G CA 0.466 45.533 45.100 -0.054 0.000 0.766 148 G HN 0.495 nan 8.290 nan 0.000 0.552 149 S N 0.030 115.680 115.700 -0.084 0.000 2.387 149 S HA -0.091 4.511 4.470 0.219 0.000 0.226 149 S C 2.538 177.088 174.600 -0.084 0.000 1.026 149 S CA 1.756 59.918 58.200 -0.065 0.000 0.972 149 S CB -0.153 63.009 63.200 -0.064 0.000 0.814 149 S HN 0.681 nan 8.310 nan 0.000 0.477 150 T N -2.332 112.156 114.554 -0.110 0.000 3.001 150 T HA 0.421 4.903 4.350 0.219 0.000 0.251 150 T C 1.377 175.980 174.700 -0.162 0.000 1.040 150 T CA 0.716 62.733 62.100 -0.138 0.000 0.985 150 T CB 0.290 69.097 68.868 -0.101 0.000 1.011 150 T HN 0.504 nan 8.240 nan 0.000 0.509 151 G N 1.693 110.414 108.800 -0.131 0.000 2.198 151 G HA2 -0.241 3.851 3.960 0.219 0.000 0.260 151 G HA3 -0.241 3.851 3.960 0.219 0.000 0.260 151 G C -0.209 174.786 174.900 0.158 0.000 1.025 151 G CA 0.335 45.480 45.100 0.074 0.000 0.769 151 G HN 0.695 nan 8.290 nan 0.000 0.507 152 K N -0.931 119.395 120.400 -0.123 0.000 2.318 152 K HA 0.644 5.096 4.320 0.219 0.000 0.249 152 K C -0.769 175.744 176.600 -0.144 0.000 0.942 152 K CA -1.083 55.170 56.287 -0.057 0.000 0.808 152 K CB 1.898 34.154 32.500 -0.408 0.000 1.189 152 K HN 0.114 nan 8.250 nan 0.000 0.428 153 F N 2.193 122.103 119.950 -0.066 0.000 2.404 153 F HA 0.364 5.035 4.527 0.240 0.000 0.339 153 F C -1.188 174.479 175.800 -0.221 0.000 1.105 153 F CA -0.503 57.447 58.000 -0.084 0.000 1.087 153 F CB 0.558 39.555 39.000 -0.005 0.000 1.143 153 F HN 0.365 nan 8.300 nan 0.000 0.491 154 Y N 5.467 125.232 120.300 -0.892 0.000 2.328 154 Y HA 0.330 5.013 4.550 0.222 0.000 0.336 154 Y C 0.049 175.263 175.900 -1.143 0.000 0.960 154 Y CA -0.846 56.834 58.100 -0.700 0.000 1.134 154 Y CB 1.244 39.485 38.460 -0.365 0.000 1.166 154 Y HN 0.803 nan 8.280 nan 0.000 0.464 155 C N 4.090 123.033 119.300 -0.596 0.000 2.627 155 C HA 0.195 4.787 4.460 0.219 0.000 0.404 155 C C 0.795 175.659 174.990 -0.210 0.000 1.340 155 C CA -0.082 58.716 59.018 -0.368 0.000 1.758 155 C CB -1.296 26.392 27.740 -0.086 0.000 2.501 155 C HN 1.013 nan 8.230 nan 0.000 0.588 156 N N 3.376 121.925 118.700 -0.253 0.000 2.184 156 N HA 0.406 5.278 4.740 0.219 0.000 0.206 156 N C -0.852 174.696 175.510 0.062 0.000 1.151 156 N CA 0.117 53.070 53.050 -0.162 0.000 0.878 156 N CB 0.270 38.522 38.487 -0.391 0.000 1.014 156 N HN 0.673 nan 8.380 nan 0.000 0.512 157 I N 1.234 121.919 120.570 0.191 0.000 2.548 157 I HA 0.301 4.602 4.170 0.219 0.000 0.287 157 I C -2.596 173.736 176.117 0.359 0.000 1.103 157 I CA -2.156 59.323 61.300 0.298 0.000 1.049 157 I CB 2.903 41.107 38.000 0.340 0.000 1.232 157 I HN -0.228 nan 8.210 nan 0.000 0.429 158 P HA 0.366 nan 4.420 nan 0.000 0.276 158 P C -0.106 177.353 177.300 0.265 0.000 1.235 158 P CA 0.469 63.718 63.100 0.249 0.000 0.772 158 P CB 1.657 33.486 31.700 0.215 0.000 0.871 159 G N 2.086 110.943 108.800 0.094 0.000 2.333 159 G HA2 0.178 4.270 3.960 0.219 0.000 0.288 159 G HA3 0.178 4.270 3.960 0.219 0.000 0.288 159 G C -2.004 172.903 174.900 0.011 0.000 1.286 159 G CA -0.776 44.368 45.100 0.073 0.000 0.865 159 G HN 0.554 nan 8.290 nan 0.000 0.506 160 L N 0.814 122.080 121.223 0.072 0.000 2.265 160 L HA 0.643 5.114 4.340 0.219 0.000 0.288 160 L C -0.974 175.811 176.870 -0.140 0.000 1.058 160 L CA -0.670 54.231 54.840 0.102 0.000 0.809 160 L CB 0.635 42.784 42.059 0.151 0.000 1.179 160 L HN 0.571 nan 8.230 nan 0.000 0.429 161 Y N 3.494 123.765 120.300 -0.048 0.000 2.468 161 Y HA 0.315 4.991 4.550 0.210 0.000 0.342 161 Y C -0.475 175.202 175.900 -0.371 0.000 1.021 161 Y CA -0.487 57.448 58.100 -0.274 0.000 1.079 161 Y CB 1.669 39.930 38.460 -0.332 0.000 1.226 161 Y HN 0.400 nan 8.280 nan 0.000 0.460 162 Y N 2.680 122.500 120.300 -0.801 0.000 2.352 162 Y HA 0.641 5.216 4.550 0.041 0.000 0.339 162 Y C -1.867 173.420 175.900 -1.023 0.000 0.992 162 Y CA -1.870 55.751 58.100 -0.799 0.000 1.100 162 Y CB 0.661 38.465 38.460 -1.094 0.000 1.192 162 Y HN 0.479 nan 8.280 nan 0.000 0.458 163 F N 3.276 122.708 119.950 -0.864 0.000 2.551 163 F HA 0.602 5.252 4.527 0.204 0.000 0.316 163 F C -0.187 175.156 175.800 -0.761 0.000 1.089 163 F CA -0.668 56.945 58.000 -0.645 0.000 0.915 163 F CB 2.303 41.174 39.000 -0.215 0.000 1.186 163 F HN 0.418 nan 8.300 nan 0.000 0.456 164 S N 2.861 118.377 115.700 -0.306 0.000 2.540 164 S HA 0.777 5.379 4.470 0.219 0.000 0.275 164 S C -1.863 172.735 174.600 -0.004 0.000 1.123 164 S CA -0.486 57.541 58.200 -0.289 0.000 0.907 164 S CB 1.000 64.039 63.200 -0.269 0.000 1.081 164 S HN 0.590 nan 8.310 nan 0.000 0.476 165 Y N 0.962 121.150 120.300 -0.188 0.000 2.571 165 Y HA 0.716 5.434 4.550 0.280 0.000 0.341 165 Y C -1.219 174.442 175.900 -0.399 0.000 1.076 165 Y CA -1.003 57.037 58.100 -0.100 0.000 1.029 165 Y CB 1.174 39.661 38.460 0.047 0.000 1.308 165 Y HN 0.659 nan 8.280 nan 0.000 0.461 166 H N 5.080 124.275 119.070 0.207 0.000 3.108 166 H HA 0.491 5.095 4.556 0.079 0.000 0.301 166 H C -1.032 174.421 175.328 0.209 0.000 1.139 166 H CA -0.495 55.626 56.048 0.122 0.000 1.552 166 H CB 1.796 31.576 29.762 0.031 0.000 1.663 166 H HN 0.937 nan 8.280 nan 0.000 0.517 167 I N -0.750 120.011 120.570 0.317 0.000 2.846 167 I HA 0.648 4.949 4.170 0.219 0.000 0.307 167 I C -0.609 175.586 176.117 0.130 0.000 1.053 167 I CA -0.822 60.631 61.300 0.256 0.000 1.050 167 I CB 2.718 40.881 38.000 0.271 0.000 1.239 167 I HN 0.082 nan 8.210 nan 0.000 0.439 168 T N 3.937 118.534 114.554 0.073 0.000 2.786 168 T HA 0.544 5.026 4.350 0.219 0.000 0.283 168 T C -0.405 174.205 174.700 -0.149 0.000 0.992 168 T CA -0.387 61.664 62.100 -0.083 0.000 0.954 168 T CB 1.453 70.243 68.868 -0.130 0.000 0.934 168 T HN 0.415 nan 8.240 nan 0.000 0.440 169 V N 4.092 123.889 119.914 -0.195 0.000 2.435 169 V HA 0.385 4.637 4.120 0.219 0.000 0.290 169 V C -1.016 174.937 176.094 -0.235 0.000 1.030 169 V CA -0.939 61.284 62.300 -0.128 0.000 0.881 169 V CB 1.151 32.951 31.823 -0.038 0.000 0.983 169 V HN 0.813 nan 8.190 nan 0.000 0.445 170 Y N 6.671 127.007 120.300 0.059 0.000 2.804 170 Y HA 0.737 5.420 4.550 0.222 0.000 0.330 170 Y C 0.351 176.292 175.900 0.068 0.000 1.092 170 Y CA -0.407 57.736 58.100 0.073 0.000 1.315 170 Y CB 0.450 39.005 38.460 0.158 0.000 1.188 170 Y HN 0.740 nan 8.280 nan 0.000 0.512 171 M N -0.866 118.821 119.600 0.145 0.000 3.277 171 M HA 0.695 5.307 4.480 0.219 0.000 0.282 171 M C -1.476 174.876 176.300 0.086 0.000 1.009 171 M CA -1.202 54.170 55.300 0.120 0.000 0.822 171 M CB 0.859 33.524 32.600 0.108 0.000 1.620 171 M HN 0.103 nan 8.290 nan 0.000 0.557 172 K N -0.117 120.339 120.400 0.093 0.000 2.118 172 K HA 0.609 5.061 4.320 0.219 0.000 0.254 172 K C -0.068 176.596 176.600 0.106 0.000 0.961 172 K CA 0.119 56.458 56.287 0.086 0.000 0.876 172 K CB 0.743 33.297 32.500 0.090 0.000 1.077 172 K HN 0.970 nan 8.250 nan 0.000 0.440 173 D N 0.232 120.699 120.400 0.112 0.000 2.697 173 D HA -0.132 4.639 4.640 0.219 0.000 0.238 173 D C -0.505 175.931 176.300 0.226 0.000 1.152 173 D CA 0.886 55.001 54.000 0.191 0.000 0.666 173 D CB -1.514 39.401 40.800 0.192 0.000 1.037 173 D HN 0.429 nan 8.370 nan 0.000 0.423 174 V N 1.246 121.249 119.914 0.149 0.000 2.508 174 V HA 0.261 4.513 4.120 0.219 0.000 0.281 174 V C 0.855 177.054 176.094 0.175 0.000 1.041 174 V CA 0.237 62.617 62.300 0.133 0.000 1.016 174 V CB 1.370 33.222 31.823 0.048 0.000 0.984 174 V HN 0.118 nan 8.190 nan 0.000 0.478 175 K N 3.669 124.174 120.400 0.174 0.000 2.324 175 K HA 0.739 5.191 4.320 0.219 0.000 0.253 175 K C -1.071 175.526 176.600 -0.005 0.000 0.932 175 K CA -0.480 55.810 56.287 0.005 0.000 0.799 175 K CB 2.228 34.701 32.500 -0.045 0.000 1.154 175 K HN 0.409 nan 8.250 nan 0.000 0.425 176 V N 1.398 121.193 119.914 -0.198 0.000 2.555 176 V HA 0.603 4.855 4.120 0.219 0.000 0.302 176 V C -0.644 175.393 176.094 -0.094 0.000 1.038 176 V CA -0.781 61.472 62.300 -0.079 0.000 0.887 176 V CB 2.011 33.788 31.823 -0.077 0.000 0.991 176 V HN 0.746 nan 8.190 nan 0.000 0.434 177 S N 4.673 120.431 115.700 0.097 0.000 2.538 177 S HA 0.599 5.200 4.470 0.219 0.000 0.288 177 S C -1.076 173.531 174.600 0.012 0.000 1.108 177 S CA -0.482 57.807 58.200 0.149 0.000 0.971 177 S CB 1.776 65.249 63.200 0.455 0.000 1.041 177 S HN 0.623 nan 8.310 nan 0.000 0.483 178 L N 4.015 125.156 121.223 -0.137 0.000 2.272 178 L HA 0.608 5.079 4.340 0.219 0.000 0.289 178 L C -1.775 174.907 176.870 -0.313 0.000 1.032 178 L CA -0.282 54.419 54.840 -0.232 0.000 0.810 178 L CB 0.126 42.076 42.059 -0.181 0.000 1.205 178 L HN 0.570 nan 8.230 nan 0.000 0.422 179 F N 4.714 124.262 119.950 -0.670 0.000 2.422 179 F HA 0.471 5.128 4.527 0.216 0.000 0.333 179 F C 0.433 175.742 175.800 -0.818 0.000 1.095 179 F CA -0.422 57.051 58.000 -0.879 0.000 1.038 179 F CB 1.383 39.370 39.000 -1.689 0.000 1.156 179 F HN 0.369 nan 8.300 nan 0.000 0.483 180 K N 3.715 123.871 120.400 -0.406 0.000 2.502 180 K HA 0.340 4.792 4.320 0.219 0.000 0.254 180 K C -0.034 176.489 176.600 -0.128 0.000 0.947 180 K CA -0.418 55.722 56.287 -0.246 0.000 0.834 180 K CB 0.837 33.245 32.500 -0.153 0.000 1.112 180 K HN 0.744 nan 8.250 nan 0.000 0.427 181 K N 1.488 121.875 120.400 -0.023 0.000 9.641 181 K HA -0.273 4.179 4.320 0.219 0.000 0.509 181 K C 0.152 176.910 176.600 0.263 0.000 0.371 181 K CA 2.313 58.680 56.287 0.135 0.000 1.955 181 K CB -1.077 31.478 32.500 0.091 0.000 0.718 181 K HN 0.872 nan 8.250 nan 0.000 1.078 182 D N -0.509 120.011 120.400 0.200 0.000 2.310 182 D HA 0.144 4.916 4.640 0.219 0.000 0.470 182 D C -0.280 176.232 176.300 0.354 0.000 1.038 182 D CA -0.022 54.187 54.000 0.349 0.000 1.012 182 D CB 0.178 41.122 40.800 0.241 0.000 1.458 182 D HN 0.265 nan 8.370 nan 0.000 0.457 183 K N 0.534 120.995 120.400 0.102 0.000 2.281 183 K HA 0.815 5.266 4.320 0.219 0.000 0.242 183 K C -0.656 175.557 176.600 -0.646 0.000 0.971 183 K CA -0.984 55.218 56.287 -0.142 0.000 0.834 183 K CB 2.447 34.877 32.500 -0.118 0.000 1.181 183 K HN 0.089 nan 8.250 nan 0.000 0.435 184 A N 1.413 123.650 122.820 -0.972 0.000 2.362 184 A HA 0.235 4.686 4.320 0.219 0.000 0.276 184 A C 0.725 178.019 177.584 -0.484 0.000 1.153 184 A CA -0.439 50.952 52.037 -1.078 0.000 0.813 184 A CB 0.309 18.796 19.000 -0.854 0.000 1.081 184 A HN 0.527 nan 8.150 nan 0.000 0.507 185 V N 3.099 122.792 119.914 -0.369 0.000 2.795 185 V HA 0.134 4.386 4.120 0.219 0.000 0.243 185 V C 0.617 176.647 176.094 -0.106 0.000 1.069 185 V CA 0.975 63.159 62.300 -0.193 0.000 1.089 185 V CB -0.356 31.373 31.823 -0.156 0.000 0.756 185 V HN 0.686 nan 8.190 nan 0.000 0.471 186 L N -0.452 120.719 121.223 -0.086 0.000 2.365 186 L HA 0.527 4.998 4.340 0.219 0.000 0.273 186 L C -1.451 175.477 176.870 0.097 0.000 1.000 186 L CA -0.500 54.352 54.840 0.021 0.000 0.819 186 L CB 2.457 44.551 42.059 0.057 0.000 1.284 186 L HN 0.147 nan 8.230 nan 0.000 0.418 187 F N 1.607 121.534 119.950 -0.038 0.000 2.500 187 F HA 0.419 5.079 4.527 0.222 0.000 0.349 187 F C -0.247 175.589 175.800 0.060 0.000 1.127 187 F CA -0.373 57.619 58.000 -0.013 0.000 0.998 187 F CB 1.633 40.599 39.000 -0.057 0.000 1.237 187 F HN 0.233 nan 8.300 nan 0.000 0.439 188 T N 6.215 120.608 114.554 -0.267 0.000 2.743 188 T HA 0.185 4.667 4.350 0.219 0.000 0.292 188 T C -1.332 173.229 174.700 -0.231 0.000 0.972 188 T CA -0.111 61.905 62.100 -0.140 0.000 0.967 188 T CB 0.313 69.181 68.868 -0.000 0.000 0.926 188 T HN 0.423 nan 8.240 nan 0.000 0.459 189 Y N 3.658 123.817 120.300 -0.236 0.000 2.658 189 Y HA 0.239 4.920 4.550 0.218 0.000 0.362 189 Y C -0.400 175.461 175.900 -0.064 0.000 1.017 189 Y CA -1.788 56.207 58.100 -0.175 0.000 1.134 189 Y CB -0.195 38.214 38.460 -0.085 0.000 1.144 189 Y HN 0.542 nan 8.280 nan 0.000 0.655 190 D N 2.913 123.151 120.400 -0.271 0.000 2.531 190 D HA -0.033 4.739 4.640 0.219 0.000 0.239 190 D C 1.084 177.119 176.300 -0.442 0.000 1.144 190 D CA 0.995 54.837 54.000 -0.263 0.000 0.869 190 D CB 1.285 41.988 40.800 -0.163 0.000 1.160 190 D HN 0.817 nan 8.370 nan 0.000 0.484 191 Q N 1.534 121.147 119.800 -0.312 0.000 2.354 191 Q HA -0.005 4.467 4.340 0.219 0.000 0.203 191 Q C 1.584 177.479 176.000 -0.176 0.000 0.933 191 Q CA 1.088 56.721 55.803 -0.284 0.000 0.901 191 Q CB -0.811 27.840 28.738 -0.145 0.000 1.007 191 Q HN 0.746 nan 8.270 nan 0.000 0.495 192 Y N 1.299 121.519 120.300 -0.133 0.000 2.976 192 Y HA 0.516 5.198 4.550 0.219 0.000 0.389 192 Y C 0.560 176.407 175.900 -0.087 0.000 1.072 192 Y CA -0.610 57.437 58.100 -0.088 0.000 1.809 192 Y CB -0.982 37.439 38.460 -0.063 0.000 1.736 192 Y HN 0.567 nan 8.280 nan 0.000 0.471 193 Q N 1.618 121.354 119.800 -0.107 0.000 2.259 193 Q HA 0.531 5.002 4.340 0.219 0.000 0.246 193 Q C -0.457 175.514 176.000 -0.049 0.000 0.920 193 Q CA -0.108 55.644 55.803 -0.085 0.000 0.895 193 Q CB 1.364 30.041 28.738 -0.101 0.000 1.220 193 Q HN 0.942 nan 8.270 nan 0.000 0.439 194 E N -1.516 118.662 120.200 -0.036 0.000 2.409 194 E HA 0.442 4.923 4.350 0.219 0.000 0.280 194 E C -0.735 175.859 176.600 -0.012 0.000 1.079 194 E CA -0.495 55.895 56.400 -0.017 0.000 0.840 194 E CB 0.581 30.271 29.700 -0.017 0.000 1.309 194 E HN 0.447 nan 8.360 nan 0.000 0.447 195 K N -0.719 119.683 120.400 0.004 0.000 3.274 195 K HA -0.338 4.113 4.320 0.219 0.000 0.300 195 K C 0.691 177.308 176.600 0.028 0.000 1.230 195 K CA 2.681 58.976 56.287 0.013 0.000 0.884 195 K CB -3.156 29.346 32.500 0.004 0.000 1.242 195 K HN 2.291 nan 8.250 nan 0.000 0.467 196 N N -3.264 115.454 118.700 0.029 0.000 2.741 196 N HA 0.059 4.930 4.740 0.219 0.000 0.250 196 N C 0.444 175.975 175.510 0.035 0.000 1.115 196 N CA 1.715 54.795 53.050 0.050 0.000 0.724 196 N CB -2.081 36.455 38.487 0.081 0.000 1.090 196 N HN 1.896 nan 8.380 nan 0.000 0.558 197 V N -0.239 119.655 119.914 -0.033 0.000 2.482 197 V HA 0.641 4.892 4.120 0.219 0.000 0.295 197 V C -0.677 175.333 176.094 -0.139 0.000 1.026 197 V CA -0.800 61.411 62.300 -0.149 0.000 0.856 197 V CB 1.823 33.535 31.823 -0.185 0.000 1.001 197 V HN 0.557 nan 8.190 nan 0.000 0.424 198 D N 3.732 124.040 120.400 -0.153 0.000 2.375 198 D HA 0.435 5.207 4.640 0.219 0.000 0.247 198 D C -0.509 175.728 176.300 -0.105 0.000 1.061 198 D CA -0.360 53.577 54.000 -0.106 0.000 0.834 198 D CB 1.852 42.610 40.800 -0.070 0.000 1.247 198 D HN 0.549 nan 8.370 nan 0.000 0.489 199 Q N 2.160 121.917 119.800 -0.072 0.000 2.462 199 Q HA 0.629 5.100 4.340 0.219 0.000 0.247 199 Q C -0.809 175.196 176.000 0.008 0.000 1.044 199 Q CA -0.904 54.880 55.803 -0.032 0.000 0.803 199 Q CB 1.699 30.418 28.738 -0.032 0.000 1.190 199 Q HN 0.461 nan 8.270 nan 0.000 0.507 200 A N 1.952 124.802 122.820 0.049 0.000 2.306 200 A HA 0.810 5.262 4.320 0.219 0.000 0.330 200 A C -0.135 177.516 177.584 0.112 0.000 1.146 200 A CA -0.446 51.641 52.037 0.083 0.000 0.827 200 A CB 1.132 20.205 19.000 0.122 0.000 1.178 200 A HN 0.652 nan 8.150 nan 0.000 0.490 201 S N -0.068 115.600 115.700 -0.052 0.000 2.588 201 S HA 0.927 5.529 4.470 0.219 0.000 0.275 201 S C -0.370 173.778 174.600 -0.754 0.000 1.130 201 S CA -0.129 57.797 58.200 -0.457 0.000 0.855 201 S CB 1.622 64.651 63.200 -0.285 0.000 1.116 201 S HN 2.222 nan 8.310 nan 0.000 0.472 202 G N 0.115 108.074 108.800 -1.401 0.000 2.601 202 G HA2 0.684 4.776 3.960 0.219 0.000 0.291 202 G HA3 0.684 4.776 3.960 0.219 0.000 0.291 202 G C -1.207 173.249 174.900 -0.739 0.000 1.456 202 G CA -0.167 44.376 45.100 -0.927 0.000 0.804 202 G HN 1.801 nan 8.290 nan 0.000 0.499 203 S N -1.698 113.790 115.700 -0.353 0.000 2.537 203 S HA 0.873 5.475 4.470 0.219 0.000 0.270 203 S C -1.337 173.162 174.600 -0.169 0.000 1.142 203 S CA -0.544 57.459 58.200 -0.328 0.000 0.870 203 S CB 1.922 64.987 63.200 -0.225 0.000 1.112 203 S HN 2.114 nan 8.310 nan 0.000 0.466 204 V N 1.872 121.656 119.914 -0.217 0.000 3.278 204 V HA 0.546 4.798 4.120 0.219 0.000 0.288 204 V C -2.032 174.076 176.094 0.023 0.000 1.514 204 V CA -0.941 61.346 62.300 -0.020 0.000 1.051 204 V CB 2.052 33.893 31.823 0.031 0.000 1.163 204 V HN 1.066 nan 8.190 nan 0.000 0.458 205 L N 4.460 125.758 121.223 0.126 0.000 2.322 205 L HA 0.680 5.152 4.340 0.219 0.000 0.281 205 L C -1.060 175.923 176.870 0.188 0.000 1.014 205 L CA -0.513 54.425 54.840 0.163 0.000 0.815 205 L CB 1.644 43.792 42.059 0.149 0.000 1.247 205 L HN 0.461 nan 8.230 nan 0.000 0.421 206 L N 2.926 124.309 121.223 0.267 0.000 2.410 206 L HA 0.450 4.922 4.340 0.219 0.000 0.270 206 L C -0.438 176.634 176.870 0.336 0.000 0.983 206 L CA -0.744 54.262 54.840 0.276 0.000 0.822 206 L CB 2.037 44.258 42.059 0.270 0.000 1.285 206 L HN 0.542 nan 8.230 nan 0.000 0.409 207 H N 4.697 123.900 119.070 0.221 0.000 2.580 207 H HA 0.536 5.223 4.556 0.219 0.000 0.322 207 H C -1.459 174.020 175.328 0.252 0.000 1.082 207 H CA -0.157 56.040 56.048 0.250 0.000 1.383 207 H CB 1.133 31.001 29.762 0.177 0.000 1.450 207 H HN 0.456 nan 8.280 nan 0.000 0.505 208 L N 3.802 124.954 121.223 -0.118 0.000 2.341 208 L HA 0.371 4.842 4.340 0.219 0.000 0.267 208 L C -0.015 176.835 176.870 -0.034 0.000 1.009 208 L CA -1.014 53.834 54.840 0.015 0.000 0.819 208 L CB 2.224 44.297 42.059 0.023 0.000 1.323 208 L HN 0.553 nan 8.230 nan 0.000 0.425 209 E N 0.800 121.053 120.200 0.089 0.000 2.235 209 E HA 0.379 4.860 4.350 0.219 0.000 0.265 209 E C -0.855 175.806 176.600 0.100 0.000 0.940 209 E CA -0.876 55.598 56.400 0.124 0.000 0.819 209 E CB 2.624 32.415 29.700 0.153 0.000 1.206 209 E HN 0.158 nan 8.360 nan 0.000 0.409 210 V N 1.284 121.262 119.914 0.106 0.000 2.694 210 V HA 0.188 4.439 4.120 0.219 0.000 0.306 210 V C 1.495 177.627 176.094 0.063 0.000 1.054 210 V CA 1.895 64.241 62.300 0.077 0.000 1.161 210 V CB 0.199 32.072 31.823 0.084 0.000 0.916 210 V HN 1.048 nan 8.190 nan 0.000 0.490 211 G N 3.716 112.543 108.800 0.045 0.000 2.258 211 G HA2 -0.195 3.897 3.960 0.219 0.000 0.233 211 G HA3 -0.195 3.897 3.960 0.219 0.000 0.233 211 G C -0.041 174.911 174.900 0.087 0.000 1.006 211 G CA 0.002 45.146 45.100 0.073 0.000 0.620 211 G HN 0.684 nan 8.290 nan 0.000 0.511 212 D N 2.106 122.546 120.400 0.065 0.000 2.458 212 D HA 0.408 5.179 4.640 0.219 0.000 0.243 212 D C 0.817 177.147 176.300 0.050 0.000 1.146 212 D CA 0.702 54.745 54.000 0.073 0.000 0.877 212 D CB 0.586 41.430 40.800 0.073 0.000 1.176 212 D HN 0.581 nan 8.370 nan 0.000 0.461 213 Q N 0.524 120.381 119.800 0.096 0.000 2.245 213 Q HA 0.662 5.133 4.340 0.219 0.000 0.256 213 Q C -0.814 175.296 176.000 0.183 0.000 0.942 213 Q CA -0.929 54.931 55.803 0.094 0.000 0.896 213 Q CB 2.391 31.241 28.738 0.187 0.000 1.272 213 Q HN 0.167 nan 8.270 nan 0.000 0.442 214 V N 2.327 122.390 119.914 0.249 0.000 2.686 214 V HA 0.674 4.925 4.120 0.219 0.000 0.306 214 V C -1.314 175.014 176.094 0.391 0.000 1.065 214 V CA -0.668 61.691 62.300 0.098 0.000 0.894 214 V CB 1.150 32.904 31.823 -0.115 0.000 1.004 214 V HN 0.911 nan 8.190 nan 0.000 0.424 215 W N 3.921 125.277 121.300 0.093 0.000 3.005 215 W HA 0.819 5.612 4.660 0.221 0.000 0.343 215 W C -2.542 173.884 176.519 -0.156 0.000 1.243 215 W CA -1.141 56.218 57.345 0.023 0.000 1.186 215 W CB 0.971 30.426 29.460 -0.007 0.000 1.453 215 W HN 0.429 nan 8.180 nan 0.000 0.575 216 L N 2.079 123.250 121.223 -0.087 0.000 2.325 216 L HA 0.594 5.066 4.340 0.219 0.000 0.278 216 L C -0.097 176.803 176.870 0.049 0.000 1.023 216 L CA -0.907 53.814 54.840 -0.199 0.000 0.811 216 L CB 1.825 43.639 42.059 -0.408 0.000 1.249 216 L HN 0.602 nan 8.230 nan 0.000 0.431 217 Q N 1.488 121.302 119.800 0.025 0.000 2.345 217 Q HA 0.616 5.088 4.340 0.219 0.000 0.275 217 Q C -1.437 174.485 176.000 -0.130 0.000 1.063 217 Q CA -0.640 55.136 55.803 -0.045 0.000 0.819 217 Q CB 3.527 32.260 28.738 -0.008 0.000 1.356 217 Q HN 0.501 nan 8.270 nan 0.000 0.418 218 V N -1.039 118.685 119.914 -0.316 0.000 2.960 218 V HA 0.758 5.010 4.120 0.219 0.000 0.315 218 V C -1.540 174.242 176.094 -0.521 0.000 1.087 218 V CA -0.504 61.654 62.300 -0.237 0.000 0.982 218 V CB 1.549 33.311 31.823 -0.102 0.000 1.039 218 V HN 0.712 nan 8.190 nan 0.000 0.437 219 Y N 0.740 121.082 120.300 0.070 0.000 2.553 219 Y HA 0.975 5.655 4.550 0.217 0.000 0.347 219 Y C 0.540 176.490 175.900 0.083 0.000 1.019 219 Y CA 0.045 58.200 58.100 0.090 0.000 1.032 219 Y CB 2.502 41.045 38.460 0.138 0.000 1.284 219 Y HN 1.351 nan 8.280 nan 0.000 0.466 220 G N -0.874 108.059 108.800 0.222 0.000 2.356 220 G HA2 0.383 4.475 3.960 0.219 0.000 0.300 220 G HA3 0.383 4.475 3.960 0.219 0.000 0.300 220 G C -2.096 172.879 174.900 0.125 0.000 1.331 220 G CA -0.405 44.795 45.100 0.166 0.000 0.905 220 G HN 0.773 nan 8.290 nan 0.000 0.587 221 D N -0.653 119.816 120.400 0.115 0.000 2.347 221 D HA 0.630 5.402 4.640 0.219 0.000 0.235 221 D C 1.050 177.412 176.300 0.103 0.000 1.149 221 D CA 0.381 54.443 54.000 0.102 0.000 0.850 221 D CB 1.159 42.019 40.800 0.100 0.000 1.061 221 D HN 1.608 nan 8.370 nan 0.000 0.487 222 G N 0.195 109.052 108.800 0.094 0.000 3.441 222 G HA2 0.110 4.201 3.960 0.219 0.000 0.263 222 G HA3 0.110 4.201 3.960 0.219 0.000 0.263 222 G C 0.738 175.693 174.900 0.091 0.000 1.014 222 G CA 0.053 45.211 45.100 0.095 0.000 0.833 222 G HN 0.534 nan 8.290 nan 0.000 0.514 223 D N 0.349 120.809 120.400 0.099 0.000 2.264 223 D HA -0.054 4.717 4.640 0.219 0.000 0.208 223 D C 0.080 176.486 176.300 0.177 0.000 0.966 223 D CA 0.940 55.004 54.000 0.107 0.000 0.864 223 D CB 0.326 41.179 40.800 0.088 0.000 0.933 223 D HN 0.374 nan 8.370 nan 0.000 0.499 224 H N 0.535 119.631 119.070 0.043 0.000 2.488 224 H HA 0.243 4.931 4.556 0.219 0.000 0.237 224 H C -0.853 174.508 175.328 0.056 0.000 1.395 224 H CA -0.557 55.516 56.048 0.043 0.000 1.491 224 H CB -0.321 29.463 29.762 0.037 0.000 1.567 224 H HN -0.189 nan 8.280 nan 0.000 0.508 225 N N 0.605 119.278 118.700 -0.045 0.000 2.492 225 N HA 0.288 5.160 4.740 0.219 0.000 0.289 225 N C 0.888 176.345 175.510 -0.088 0.000 1.133 225 N CA 0.131 53.173 53.050 -0.014 0.000 0.961 225 N CB 1.822 40.357 38.487 0.079 0.000 1.186 225 N HN 0.640 nan 8.380 nan 0.000 0.493 226 G N 0.146 108.927 108.800 -0.033 0.000 2.479 226 G HA2 0.164 4.256 3.960 0.219 0.000 0.275 226 G HA3 0.164 4.256 3.960 0.219 0.000 0.275 226 G C -0.168 174.734 174.900 0.004 0.000 1.421 226 G CA -0.212 44.865 45.100 -0.037 0.000 1.059 226 G HN 0.411 nan 8.290 nan 0.000 0.535 227 L N -0.732 120.499 121.223 0.014 0.000 2.349 227 L HA 0.423 4.894 4.340 0.219 0.000 0.275 227 L C 0.373 177.293 176.870 0.082 0.000 1.115 227 L CA -0.667 54.198 54.840 0.042 0.000 0.820 227 L CB 0.594 42.667 42.059 0.023 0.000 1.135 227 L HN 0.515 nan 8.230 nan 0.000 0.445 228 Y N 3.940 124.197 120.300 -0.072 0.000 2.695 228 Y HA 0.490 5.172 4.550 0.219 0.000 0.485 228 Y C 0.720 176.588 175.900 -0.053 0.000 1.363 228 Y CA 0.625 58.662 58.100 -0.105 0.000 2.129 228 Y CB 0.256 38.620 38.460 -0.160 0.000 1.790 228 Y HN 0.805 nan 8.280 nan 0.000 0.690 229 A N -0.932 121.879 122.820 -0.016 0.000 2.490 229 A HA 0.206 4.657 4.320 0.219 0.000 0.292 229 A C 0.492 178.090 177.584 0.023 0.000 1.047 229 A CA -0.106 51.919 52.037 -0.019 0.000 0.632 229 A CB -0.511 18.443 19.000 -0.076 0.000 1.323 229 A HN 0.668 nan 8.150 nan 0.000 0.448 230 D N 0.985 121.401 120.400 0.027 0.000 2.204 230 D HA -0.352 4.420 4.640 0.219 0.000 0.189 230 D C 0.958 177.294 176.300 0.061 0.000 1.006 230 D CA 2.355 56.383 54.000 0.046 0.000 0.855 230 D CB -0.373 40.446 40.800 0.032 0.000 0.946 230 D HN 1.049 nan 8.370 nan 0.000 0.448 231 N N -0.198 118.519 118.700 0.029 0.000 2.054 231 N HA -0.297 4.574 4.740 0.219 0.000 0.194 231 N C -0.102 175.461 175.510 0.088 0.000 0.727 231 N CA 2.606 55.691 53.050 0.059 0.000 1.387 231 N CB -1.089 37.462 38.487 0.107 0.000 1.533 231 N HN 0.510 nan 8.380 nan 0.000 0.402 232 V N 0.577 120.558 119.914 0.112 0.000 5.915 232 V HA -0.240 4.011 4.120 0.219 0.000 0.250 232 V C 0.194 176.354 176.094 0.110 0.000 0.647 232 V CA 1.616 63.980 62.300 0.106 0.000 0.573 232 V CB -2.007 29.864 31.823 0.080 0.000 0.266 232 V HN 0.650 nan 8.190 nan 0.000 0.580 233 N N 1.200 119.983 118.700 0.138 0.000 2.483 233 N HA 0.264 5.136 4.740 0.219 0.000 0.267 233 N C -0.712 174.898 175.510 0.166 0.000 0.998 233 N CA -0.866 52.264 53.050 0.132 0.000 0.918 233 N CB 1.187 39.749 38.487 0.126 0.000 1.215 233 N HN 0.378 nan 8.380 nan 0.000 0.500 234 D N 1.890 122.388 120.400 0.164 0.000 2.358 234 D HA 0.090 4.862 4.640 0.219 0.000 0.258 234 D C -0.409 176.024 176.300 0.221 0.000 1.223 234 D CA 0.648 54.779 54.000 0.219 0.000 0.886 234 D CB 1.136 42.073 40.800 0.228 0.000 1.120 234 D HN 0.265 nan 8.370 nan 0.000 0.482 235 S N 0.974 116.852 115.700 0.297 0.000 2.489 235 S HA 0.635 5.237 4.470 0.219 0.000 0.291 235 S C 0.286 175.128 174.600 0.405 0.000 1.151 235 S CA -0.778 57.626 58.200 0.340 0.000 1.082 235 S CB 1.462 64.892 63.200 0.382 0.000 1.019 235 S HN 0.543 nan 8.310 nan 0.000 0.492 236 T N 0.068 114.814 114.554 0.320 0.000 2.906 236 T HA 0.775 5.257 4.350 0.219 0.000 0.295 236 T C -1.328 173.427 174.700 0.093 0.000 1.075 236 T CA -0.704 61.510 62.100 0.189 0.000 1.005 236 T CB 1.396 70.311 68.868 0.079 0.000 1.136 236 T HN 0.341 nan 8.240 nan 0.000 0.498 237 F N 1.377 121.115 119.950 -0.354 0.000 2.562 237 F HA 0.684 5.330 4.527 0.200 0.000 0.319 237 F C -1.020 174.671 175.800 -0.181 0.000 1.154 237 F CA -0.629 57.175 58.000 -0.327 0.000 0.931 237 F CB 1.772 40.263 39.000 -0.849 0.000 1.198 237 F HN 0.878 nan 8.300 nan 0.000 0.444 238 T N 3.516 117.826 114.554 -0.407 0.000 2.906 238 T HA 0.906 5.387 4.350 0.219 0.000 0.295 238 T C -0.569 173.436 174.700 -1.158 0.000 1.061 238 T CA -0.820 60.783 62.100 -0.828 0.000 1.000 238 T CB 1.936 70.588 68.868 -0.359 0.000 1.103 238 T HN 0.942 nan 8.240 nan 0.000 0.486 239 G N 1.251 109.118 108.800 -1.556 0.000 2.703 239 G HA2 0.686 4.778 3.960 0.219 0.000 0.294 239 G HA3 0.686 4.778 3.960 0.219 0.000 0.294 239 G C -1.955 172.447 174.900 -0.829 0.000 1.451 239 G CA -0.847 43.386 45.100 -1.445 0.000 0.869 239 G HN 0.776 nan 8.290 nan 0.000 0.516 240 F N -0.309 119.275 119.950 -0.610 0.000 2.688 240 F HA 0.701 5.338 4.527 0.185 0.000 0.308 240 F C -1.362 174.240 175.800 -0.330 0.000 1.117 240 F CA -1.666 56.154 58.000 -0.301 0.000 0.976 240 F CB 1.325 40.166 39.000 -0.265 0.000 1.291 240 F HN 0.567 nan 8.300 nan 0.000 0.439 241 L N 3.900 125.048 121.223 -0.126 0.000 2.410 241 L HA 0.344 4.815 4.340 0.219 0.000 0.273 241 L C -0.157 176.601 176.870 -0.187 0.000 1.144 241 L CA 0.116 54.577 54.840 -0.630 0.000 0.863 241 L CB 0.869 42.648 42.059 -0.466 0.000 1.140 241 L HN 0.981 nan 8.230 nan 0.000 0.463 242 L N 4.370 125.416 121.223 -0.295 0.000 2.265 242 L HA 0.187 4.659 4.340 0.219 0.000 0.195 242 L C -0.415 176.331 176.870 -0.207 0.000 1.083 242 L CA 0.180 54.851 54.840 -0.282 0.000 0.798 242 L CB 0.231 41.951 42.059 -0.565 0.000 0.989 242 L HN 0.531 nan 8.230 nan 0.000 0.472 243 Y N -0.397 119.874 120.300 -0.048 0.000 2.326 243 Y HA 0.290 4.980 4.550 0.233 0.000 0.331 243 Y C -0.043 175.881 175.900 0.040 0.000 0.962 243 Y CA -1.407 56.697 58.100 0.006 0.000 1.167 243 Y CB 0.153 38.628 38.460 0.026 0.000 1.148 243 Y HN 0.078 nan 8.280 nan 0.000 0.463 244 H N 2.870 122.000 119.070 0.099 0.000 2.848 244 H HA 0.052 4.739 4.556 0.218 0.000 0.341 244 H C -0.562 174.780 175.328 0.022 0.000 1.060 244 H CA -0.462 55.592 56.048 0.009 0.000 1.444 244 H CB 0.769 30.485 29.762 -0.077 0.000 1.446 244 H HN 0.641 nan 8.280 nan 0.000 0.583 245 D N 3.170 123.586 120.400 0.026 0.000 2.443 245 D HA -0.042 4.730 4.640 0.219 0.000 0.239 245 D C 1.046 177.159 176.300 -0.312 0.000 1.136 245 D CA 0.506 54.469 54.000 -0.061 0.000 0.879 245 D CB 0.967 41.839 40.800 0.120 0.000 1.195 245 D HN 0.725 nan 8.370 nan 0.000 0.443 246 T N 2.831 117.302 114.554 -0.139 0.000 1.643 246 T HA -0.361 4.120 4.350 0.219 0.000 0.099 246 T C 0.697 175.272 174.700 -0.209 0.000 1.863 246 T CA 1.576 63.594 62.100 -0.137 0.000 0.787 246 T CB -0.811 68.015 68.868 -0.070 0.000 0.776 246 T HN 0.764 nan 8.240 nan 0.000 0.394 247 N N 0.000 118.596 118.700 -0.174 0.000 1.763 247 N HA 0.000 4.872 4.740 0.219 0.000 0.220 247 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 247 N CB 0.000 38.355 38.487 -0.219 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667