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 1gqo_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS QQG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.111 177.300 -0.315 0.000 1.155 1 P CA 0.000 62.950 63.100 -0.250 0.000 0.800 1 P CB 0.000 31.467 31.700 -0.389 0.000 0.726 2 H N -0.055 118.734 119.070 -0.470 0.000 2.840 2 H HA 0.614 5.170 4.556 -0.000 0.000 0.340 2 H C -1.237 173.926 175.328 -0.275 0.000 1.004 2 H CA -0.632 55.244 56.048 -0.287 0.000 1.288 2 H CB 1.098 30.845 29.762 -0.026 0.000 1.607 2 H HN 0.189 nan 8.280 nan 0.000 0.522 3 F N 4.204 124.297 119.950 0.238 0.000 2.470 3 F HA 0.324 4.851 4.527 -0.000 0.000 0.329 3 F C -0.319 175.258 175.800 -0.372 0.000 1.072 3 F CA -1.099 56.872 58.000 -0.048 0.000 0.989 3 F CB 1.840 40.822 39.000 -0.030 0.000 1.193 3 F HN 0.240 nan 8.300 nan 0.000 0.481 4 L N 4.364 125.338 121.223 -0.413 0.000 2.282 4 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 4 L C -0.961 175.713 176.870 -0.326 0.000 1.033 4 L CA -0.789 53.648 54.840 -0.672 0.000 0.807 4 L CB 0.926 42.512 42.059 -0.789 0.000 1.209 4 L HN 0.466 nan 8.230 nan 0.000 0.423 5 I N 6.832 127.192 120.570 -0.349 0.000 2.307 5 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 5 I C -0.128 175.948 176.117 -0.068 0.000 1.054 5 I CA -0.221 60.943 61.300 -0.226 0.000 1.218 5 I CB 1.128 38.883 38.000 -0.409 0.000 1.398 5 I HN 0.486 nan 8.210 nan 0.000 0.475 6 L N 7.297 128.519 121.223 -0.002 0.000 2.276 6 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 6 L C -0.514 176.392 176.870 0.059 0.000 1.024 6 L CA -0.259 54.618 54.840 0.062 0.000 0.826 6 L CB 0.795 42.876 42.059 0.036 0.000 1.211 6 L HN 0.531 nan 8.230 nan 0.000 0.422 7 N N 3.286 122.015 118.700 0.048 0.000 2.392 7 N HA 0.383 5.123 4.740 -0.000 0.000 0.283 7 N C 0.047 175.536 175.510 -0.034 0.000 1.003 7 N CA -0.260 52.800 53.050 0.017 0.000 0.892 7 N CB 2.419 40.917 38.487 0.018 0.000 1.193 7 N HN 0.694 nan 8.380 nan 0.000 0.487 8 G N 1.541 110.323 108.800 -0.031 0.000 2.535 8 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 8 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 8 G C -2.507 172.368 174.900 -0.042 0.000 1.350 8 G CA -0.935 44.142 45.100 -0.039 0.000 1.039 8 G HN 0.277 nan 8.290 nan 0.000 0.509 9 P HA 0.011 nan 4.420 nan 0.000 0.264 9 P C 0.069 177.355 177.300 -0.023 0.000 1.183 9 P CA 0.283 63.364 63.100 -0.032 0.000 0.763 9 P CB 0.458 32.145 31.700 -0.022 0.000 0.807 10 N N -0.245 118.432 118.700 -0.038 0.000 2.967 10 N HA -0.160 4.580 4.740 -0.000 0.000 0.218 10 N C 0.982 176.447 175.510 -0.074 0.000 0.870 10 N CA 1.123 54.143 53.050 -0.050 0.000 1.030 10 N CB -1.917 36.552 38.487 -0.031 0.000 1.027 10 N HN 0.196 nan 8.380 nan 0.000 0.603 11 V N 2.716 122.595 119.914 -0.058 0.000 2.490 11 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 11 V C 2.328 178.376 176.094 -0.077 0.000 1.061 11 V CA 2.223 64.490 62.300 -0.055 0.000 1.064 11 V CB -0.528 31.287 31.823 -0.013 0.000 0.670 11 V HN 0.550 nan 8.190 nan 0.000 0.461 12 N N 1.175 119.826 118.700 -0.083 0.000 2.364 12 N HA -0.226 4.514 4.740 -0.000 0.000 0.183 12 N C 1.518 176.972 175.510 -0.092 0.000 1.022 12 N CA 1.142 54.140 53.050 -0.087 0.000 0.883 12 N CB -0.402 38.036 38.487 -0.082 0.000 0.965 12 N HN 0.403 nan 8.380 nan 0.000 0.438 13 R N -0.069 120.365 120.500 -0.109 0.000 2.334 13 R HA 0.189 4.528 4.340 -0.000 0.000 0.220 13 R C -0.002 176.199 176.300 -0.166 0.000 0.917 13 R CA -0.666 55.361 56.100 -0.120 0.000 1.073 13 R CB -0.394 29.835 30.300 -0.118 0.000 1.056 13 R HN 0.160 nan 8.270 nan 0.000 0.506 14 L N 1.060 122.175 121.223 -0.179 0.000 2.601 14 L HA 0.008 4.348 4.340 -0.000 0.000 0.277 14 L C 1.452 178.248 176.870 -0.123 0.000 1.219 14 L CA 1.605 56.322 54.840 -0.204 0.000 0.915 14 L CB 0.037 42.024 42.059 -0.120 0.000 1.160 14 L HN 0.644 nan 8.230 nan 0.000 0.494 15 G N 2.211 110.948 108.800 -0.105 0.000 2.259 15 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 15 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 15 G C 1.300 176.178 174.900 -0.037 0.000 1.001 15 G CA 0.482 45.557 45.100 -0.041 0.000 0.627 15 G HN 0.590 nan 8.290 nan 0.000 0.501 16 S N 0.709 116.367 115.700 -0.069 0.000 2.372 16 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 16 S C 1.713 176.305 174.600 -0.015 0.000 1.044 16 S CA 2.271 60.441 58.200 -0.050 0.000 1.050 16 S CB -0.147 63.008 63.200 -0.074 0.000 0.901 16 S HN 1.016 nan 8.310 nan 0.000 0.447 17 R N -0.599 119.900 120.500 -0.002 0.000 3.416 17 R HA 0.669 5.009 4.340 -0.000 0.000 0.236 17 R C 0.030 176.408 176.300 0.129 0.000 1.576 17 R CA -0.165 55.973 56.100 0.063 0.000 1.011 17 R CB -0.407 29.943 30.300 0.083 0.000 1.670 17 R HN -0.067 nan 8.270 nan 0.000 0.519 18 E N 1.274 121.579 120.200 0.174 0.000 2.875 18 E HA -0.069 4.281 4.350 -0.000 0.000 0.268 18 E C -2.025 174.700 176.600 0.208 0.000 0.799 18 E CA 0.190 56.696 56.400 0.175 0.000 1.007 18 E CB -1.534 28.267 29.700 0.169 0.000 0.779 18 E HN 0.384 nan 8.360 nan 0.000 0.463 19 P HA -0.176 nan 4.420 nan 0.000 0.220 19 P C 1.008 178.346 177.300 0.063 0.000 1.148 19 P CA 1.406 64.572 63.100 0.109 0.000 0.803 19 P CB 0.327 32.068 31.700 0.068 0.000 0.782 20 E N -0.460 119.756 120.200 0.025 0.000 2.058 20 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 20 E C 1.890 178.445 176.600 -0.075 0.000 0.997 20 E CA 1.287 57.676 56.400 -0.018 0.000 0.801 20 E CB -1.672 28.012 29.700 -0.027 0.000 0.746 20 E HN 0.077 nan 8.360 nan 0.000 0.450 21 V N -0.437 119.386 119.914 -0.152 0.000 2.407 21 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 21 V C 1.751 177.569 176.094 -0.461 0.000 1.041 21 V CA 1.652 63.713 62.300 -0.398 0.000 1.040 21 V CB -0.446 30.959 31.823 -0.697 0.000 0.671 21 V HN 0.189 nan 8.190 nan 0.000 0.455 22 F N -0.137 119.816 119.950 0.005 0.000 2.514 22 F HA 0.599 5.126 4.527 -0.000 0.000 0.281 22 F C 1.242 177.050 175.800 0.013 0.000 1.060 22 F CA 0.788 58.795 58.000 0.011 0.000 1.397 22 F CB 0.288 39.297 39.000 0.015 0.000 1.129 22 F HN 0.261 nan 8.300 nan 0.000 0.620 23 G N -0.093 108.824 108.800 0.196 0.000 2.841 23 G HA2 0.205 4.165 3.960 -0.000 0.000 0.684 23 G HA3 0.205 4.165 3.960 -0.000 0.000 0.684 23 G C 0.380 175.341 174.900 0.100 0.000 1.273 23 G CA -0.485 44.683 45.100 0.113 0.000 0.811 23 G HN 0.323 nan 8.290 nan 0.000 0.631 24 R N 0.937 121.475 120.500 0.064 0.000 2.133 24 R HA -0.075 4.265 4.340 -0.000 0.000 0.247 24 R C 1.707 178.023 176.300 0.028 0.000 1.151 24 R CA 2.637 58.763 56.100 0.043 0.000 0.971 24 R CB -1.411 28.907 30.300 0.031 0.000 0.866 24 R HN 1.383 nan 8.270 nan 0.000 0.447 25 Q N 0.779 120.594 119.800 0.025 0.000 2.492 25 Q HA 0.308 4.648 4.340 -0.000 0.000 0.238 25 Q C 0.003 175.998 176.000 -0.008 0.000 1.045 25 Q CA 0.198 56.004 55.803 0.005 0.000 0.934 25 Q CB 0.413 29.154 28.738 0.004 0.000 1.276 25 Q HN 0.519 nan 8.270 nan 0.000 0.521 26 T N -2.164 112.372 114.554 -0.031 0.000 2.937 26 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 26 T C 0.734 175.390 174.700 -0.073 0.000 1.012 26 T CA -0.934 61.136 62.100 -0.051 0.000 0.997 26 T CB 0.854 69.689 68.868 -0.054 0.000 1.136 26 T HN 0.541 nan 8.240 nan 0.000 0.551 27 L N 0.534 121.702 121.223 -0.092 0.000 2.201 27 L HA 0.065 4.405 4.340 -0.000 0.000 0.212 27 L C 2.553 179.318 176.870 -0.175 0.000 1.105 27 L CA 1.898 56.659 54.840 -0.131 0.000 0.775 27 L CB -1.170 40.815 42.059 -0.123 0.000 0.913 27 L HN 0.943 nan 8.230 nan 0.000 0.440 28 T N -0.660 113.812 114.554 -0.137 0.000 2.737 28 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 28 T C 1.425 176.041 174.700 -0.139 0.000 1.038 28 T CA 1.438 63.452 62.100 -0.143 0.000 1.144 28 T CB -0.302 68.511 68.868 -0.092 0.000 0.866 28 T HN 0.358 nan 8.240 nan 0.000 0.434 29 D N 1.182 121.523 120.400 -0.098 0.000 2.126 29 D HA -0.095 4.544 4.640 -0.000 0.000 0.190 29 D C 2.047 178.284 176.300 -0.106 0.000 1.001 29 D CA 1.041 54.995 54.000 -0.077 0.000 0.841 29 D CB -0.455 40.316 40.800 -0.049 0.000 0.949 29 D HN 0.369 nan 8.370 nan 0.000 0.446 30 I N 0.710 121.196 120.570 -0.141 0.000 2.226 30 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 30 I C 2.235 178.181 176.117 -0.285 0.000 1.100 30 I CA 1.136 62.325 61.300 -0.185 0.000 1.374 30 I CB -0.377 37.491 38.000 -0.220 0.000 1.057 30 I HN 0.027 nan 8.210 nan 0.000 0.413 31 E N 0.579 120.523 120.200 -0.426 0.000 2.085 31 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 31 E C 2.147 178.499 176.600 -0.413 0.000 0.994 31 E CA 1.993 57.934 56.400 -0.765 0.000 0.801 31 E CB -0.169 28.892 29.700 -1.065 0.000 0.743 31 E HN 0.435 nan 8.360 nan 0.000 0.453 32 T N 1.307 115.756 114.554 -0.175 0.000 2.684 32 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 32 T C 1.171 175.899 174.700 0.046 0.000 1.036 32 T CA 1.666 63.773 62.100 0.011 0.000 1.148 32 T CB -0.383 68.490 68.868 0.007 0.000 0.863 32 T HN 0.148 nan 8.240 nan 0.000 0.436 33 D N 1.127 121.520 120.400 -0.012 0.000 2.144 33 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 33 D C 2.051 178.377 176.300 0.043 0.000 0.984 33 D CA 0.627 54.643 54.000 0.026 0.000 0.834 33 D CB -0.549 40.252 40.800 0.000 0.000 0.955 33 D HN 0.289 nan 8.370 nan 0.000 0.465 34 L N -0.620 120.577 121.223 -0.043 0.000 2.093 34 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 34 L C 2.248 179.190 176.870 0.120 0.000 1.085 34 L CA 0.816 55.636 54.840 -0.034 0.000 0.755 34 L CB -0.304 41.739 42.059 -0.027 0.000 0.904 34 L HN -0.022 nan 8.230 nan 0.000 0.435 35 F N -0.064 120.003 119.950 0.194 0.000 2.134 35 F HA -0.262 4.264 4.527 -0.000 0.000 0.299 35 F C 2.684 178.587 175.800 0.172 0.000 1.097 35 F CA 1.180 59.299 58.000 0.199 0.000 1.264 35 F CB -0.149 38.924 39.000 0.122 0.000 1.001 35 F HN 0.115 nan 8.300 nan 0.000 0.479 36 Q N -0.787 119.220 119.800 0.345 0.000 2.226 36 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 36 Q C 2.003 178.168 176.000 0.276 0.000 0.975 36 Q CA 1.619 57.572 55.803 0.250 0.000 0.866 36 Q CB -0.443 28.404 28.738 0.181 0.000 0.915 36 Q HN 0.536 nan 8.270 nan 0.000 0.440 37 F N 1.021 121.050 119.950 0.132 0.000 2.206 37 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 37 F C 2.107 177.988 175.800 0.134 0.000 1.090 37 F CA 0.947 59.017 58.000 0.116 0.000 1.323 37 F CB -0.037 39.025 39.000 0.103 0.000 1.028 37 F HN -0.009 nan 8.300 nan 0.000 0.492 38 A N -0.004 123.075 122.820 0.432 0.000 1.873 38 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 38 A C 2.041 179.735 177.584 0.182 0.000 1.186 38 A CA 1.764 53.992 52.037 0.319 0.000 0.616 38 A CB -1.263 17.954 19.000 0.363 0.000 0.823 38 A HN 0.385 nan 8.150 nan 0.000 0.442 39 E N -0.352 119.947 120.200 0.165 0.000 2.072 39 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 39 E C 2.357 178.987 176.600 0.050 0.000 0.985 39 E CA 1.436 57.866 56.400 0.050 0.000 0.801 39 E CB -0.723 29.007 29.700 0.051 0.000 0.750 39 E HN 0.752 nan 8.360 nan 0.000 0.452 40 A N 0.859 123.740 122.820 0.101 0.000 1.849 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 40 A C 2.607 180.280 177.584 0.147 0.000 1.202 40 A CA 2.804 54.904 52.037 0.106 0.000 0.629 40 A CB -1.356 17.677 19.000 0.056 0.000 0.834 40 A HN 1.137 nan 8.150 nan 0.000 0.447 41 L N -1.954 119.297 121.223 0.047 0.000 2.675 41 L HA 0.253 4.593 4.340 -0.000 0.000 0.238 41 L C 1.077 178.063 176.870 0.194 0.000 1.155 41 L CA 1.671 56.527 54.840 0.027 0.000 0.881 41 L CB -2.354 39.624 42.059 -0.134 0.000 1.008 41 L HN 0.706 nan 8.230 nan 0.000 0.443 42 H N -1.151 117.918 119.070 -0.003 0.000 2.677 42 H HA -0.103 4.453 4.556 -0.000 0.000 0.321 42 H C -0.068 175.264 175.328 0.007 0.000 1.171 42 H CA 1.051 57.101 56.048 0.003 0.000 1.139 42 H CB -1.590 28.167 29.762 -0.009 0.000 1.515 42 H HN 0.960 nan 8.280 nan 0.000 0.423 43 I N -2.996 117.625 120.570 0.084 0.000 3.095 43 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 43 I C -0.534 175.612 176.117 0.048 0.000 1.196 43 I CA -1.381 59.950 61.300 0.052 0.000 0.985 43 I CB 2.324 40.377 38.000 0.090 0.000 1.250 43 I HN -0.030 nan 8.210 nan 0.000 0.446 44 Q N 3.067 122.848 119.800 -0.031 0.000 2.309 44 Q HA 0.777 5.117 4.340 -0.000 0.000 0.264 44 Q C -1.422 174.635 176.000 0.095 0.000 1.008 44 Q CA -0.847 54.915 55.803 -0.068 0.000 0.853 44 Q CB 3.093 31.559 28.738 -0.453 0.000 1.314 44 Q HN 0.504 nan 8.270 nan 0.000 0.448 45 L N 0.826 122.148 121.223 0.166 0.000 2.388 45 L HA 0.665 5.005 4.340 -0.000 0.000 0.264 45 L C -0.643 176.303 176.870 0.127 0.000 0.998 45 L CA -0.735 54.148 54.840 0.071 0.000 0.817 45 L CB 2.643 44.538 42.059 -0.273 0.000 1.338 45 L HN 0.574 nan 8.230 nan 0.000 0.414 46 T N 1.479 116.004 114.554 -0.048 0.000 2.879 46 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 46 T C -0.884 173.662 174.700 -0.257 0.000 0.993 46 T CA -0.362 61.788 62.100 0.084 0.000 0.975 46 T CB 0.901 69.946 68.868 0.295 0.000 0.981 46 T HN 0.092 nan 8.240 nan 0.000 0.439 47 F N 2.800 122.806 119.950 0.093 0.000 2.422 47 F HA 0.754 5.281 4.527 -0.000 0.000 0.333 47 F C -0.260 175.644 175.800 0.173 0.000 1.095 47 F CA -1.137 56.890 58.000 0.045 0.000 1.038 47 F CB 1.156 40.139 39.000 -0.029 0.000 1.156 47 F HN 0.468 nan 8.300 nan 0.000 0.483 48 F N 3.628 123.649 119.950 0.117 0.000 2.573 48 F HA 0.389 4.916 4.527 -0.000 0.000 0.316 48 F C -1.227 174.607 175.800 0.057 0.000 1.148 48 F CA -0.494 57.552 58.000 0.076 0.000 0.940 48 F CB 1.400 40.421 39.000 0.035 0.000 1.214 48 F HN 0.380 nan 8.300 nan 0.000 0.448 49 Q N 4.142 123.584 119.800 -0.596 0.000 2.377 49 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 49 Q C -1.709 173.834 176.000 -0.762 0.000 1.077 49 Q CA -0.312 55.186 55.803 -0.509 0.000 0.820 49 Q CB 2.324 30.920 28.738 -0.236 0.000 1.347 49 Q HN 0.824 nan 8.270 nan 0.000 0.444 50 S N 2.144 117.593 115.700 -0.418 0.000 2.565 50 S HA 0.430 4.900 4.470 -0.000 0.000 0.269 50 S C -0.611 173.958 174.600 -0.053 0.000 1.153 50 S CA -0.508 57.555 58.200 -0.229 0.000 0.835 50 S CB 0.901 64.008 63.200 -0.156 0.000 1.122 50 S HN 0.698 nan 8.310 nan 0.000 0.462 51 N N 1.165 119.895 118.700 0.050 0.000 2.280 51 N HA 0.116 4.855 4.740 -0.000 0.000 0.192 51 N C -0.542 174.927 175.510 -0.069 0.000 1.109 51 N CA 0.280 53.319 53.050 -0.018 0.000 0.855 51 N CB 0.010 38.459 38.487 -0.062 0.000 0.974 51 N HN 0.582 nan 8.380 nan 0.000 0.482 52 H N 0.904 119.965 119.070 -0.016 0.000 2.594 52 H HA 0.072 4.628 4.556 -0.000 0.000 0.304 52 H C 0.923 176.252 175.328 0.002 0.000 1.068 52 H CA -0.181 55.870 56.048 0.005 0.000 1.308 52 H CB 2.082 31.858 29.762 0.024 0.000 1.409 52 H HN 0.233 nan 8.280 nan 0.000 0.460 53 E N 3.559 123.792 120.200 0.056 0.000 2.065 53 E HA -0.195 4.155 4.350 -0.000 0.000 0.201 53 E C 2.066 178.688 176.600 0.037 0.000 1.016 53 E CA 1.517 57.923 56.400 0.010 0.000 0.818 53 E CB -0.205 29.476 29.700 -0.033 0.000 0.749 53 E HN 0.918 nan 8.360 nan 0.000 0.453 54 G N 0.725 109.565 108.800 0.066 0.000 2.469 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 54 G C 1.211 176.135 174.900 0.040 0.000 1.136 54 G CA 1.176 46.303 45.100 0.044 0.000 0.759 54 G HN 0.303 nan 8.290 nan 0.000 0.562 55 D N 0.212 120.674 120.400 0.105 0.000 2.219 55 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 55 D C 2.629 179.025 176.300 0.160 0.000 0.970 55 D CA 0.341 54.427 54.000 0.144 0.000 0.851 55 D CB -0.076 40.888 40.800 0.273 0.000 0.943 55 D HN 0.329 nan 8.370 nan 0.000 0.488 56 L N 0.120 121.415 121.223 0.120 0.000 2.131 56 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 56 L C 2.411 179.271 176.870 -0.017 0.000 1.087 56 L CA 0.558 55.453 54.840 0.092 0.000 0.767 56 L CB -0.265 41.825 42.059 0.053 0.000 0.917 56 L HN -0.007 nan 8.230 nan 0.000 0.441 57 I N 0.091 120.612 120.570 -0.081 0.000 2.315 57 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 57 I C 2.114 177.981 176.117 -0.416 0.000 1.117 57 I CA 1.084 62.240 61.300 -0.241 0.000 1.404 57 I CB -0.348 37.516 38.000 -0.227 0.000 1.071 57 I HN 0.244 nan 8.210 nan 0.000 0.419 58 D N 1.250 121.513 120.400 -0.228 0.000 2.097 58 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 58 D C 2.305 178.534 176.300 -0.119 0.000 0.989 58 D CA 1.661 55.559 54.000 -0.171 0.000 0.827 58 D CB -0.245 40.504 40.800 -0.084 0.000 0.966 58 D HN 0.332 nan 8.370 nan 0.000 0.456 59 A N 0.775 123.527 122.820 -0.113 0.000 1.902 59 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 59 A C 2.409 179.981 177.584 -0.020 0.000 1.181 59 A CA 1.014 52.987 52.037 -0.105 0.000 0.623 59 A CB -0.782 18.138 19.000 -0.133 0.000 0.818 59 A HN 0.193 nan 8.150 nan 0.000 0.443 60 I N -1.074 119.486 120.570 -0.017 0.000 2.179 60 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 60 I C 2.423 178.625 176.117 0.142 0.000 1.088 60 I CA 1.744 63.072 61.300 0.046 0.000 1.357 60 I CB -0.644 37.375 38.000 0.033 0.000 1.051 60 I HN 0.483 nan 8.210 nan 0.000 0.409 61 H N 0.189 119.269 119.070 0.016 0.000 2.352 61 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 61 H C 1.909 177.241 175.328 0.006 0.000 1.097 61 H CA 1.338 57.393 56.048 0.012 0.000 1.311 61 H CB 0.024 29.790 29.762 0.006 0.000 1.377 61 H HN 0.421 nan 8.280 nan 0.000 0.504 62 E N 0.292 120.567 120.200 0.126 0.000 2.371 62 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 62 E C 2.270 178.899 176.600 0.049 0.000 1.012 62 E CA 0.365 56.797 56.400 0.054 0.000 0.860 62 E CB 0.208 29.913 29.700 0.010 0.000 0.811 62 E HN 0.418 nan 8.360 nan 0.000 0.502 63 A N 1.303 124.191 122.820 0.114 0.000 1.933 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 63 A C 2.032 179.686 177.584 0.118 0.000 1.175 63 A CA 1.663 53.834 52.037 0.222 0.000 0.628 63 A CB -0.381 18.763 19.000 0.239 0.000 0.814 63 A HN 0.188 nan 8.150 nan 0.000 0.444 64 E N 0.371 120.616 120.200 0.074 0.000 2.147 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 64 E C 1.552 178.150 176.600 -0.004 0.000 1.005 64 E CA 1.881 58.306 56.400 0.041 0.000 0.810 64 E CB -0.180 29.540 29.700 0.033 0.000 0.736 64 E HN 0.738 nan 8.360 nan 0.000 0.460 65 E N -1.139 119.036 120.200 -0.041 0.000 2.463 65 E HA 0.008 4.357 4.350 -0.000 0.000 0.193 65 E C 1.232 177.739 176.600 -0.154 0.000 1.041 65 E CA 0.075 56.430 56.400 -0.075 0.000 0.879 65 E CB 0.383 30.043 29.700 -0.067 0.000 0.997 65 E HN 0.297 nan 8.360 nan 0.000 0.478 66 Q N -0.913 118.732 119.800 -0.258 0.000 2.167 66 Q HA 0.097 4.436 4.340 -0.000 0.000 0.251 66 Q C -0.525 175.070 176.000 -0.675 0.000 0.768 66 Q CA -0.006 55.480 55.803 -0.527 0.000 0.944 66 Q CB 0.729 28.997 28.738 -0.784 0.000 1.179 66 Q HN 0.098 nan 8.270 nan 0.000 0.478 67 Y N -0.517 119.717 120.300 -0.110 0.000 2.630 67 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 67 Y C 0.854 176.740 175.900 -0.023 0.000 1.051 67 Y CA -0.527 57.493 58.100 -0.133 0.000 1.121 67 Y CB 1.984 40.349 38.460 -0.158 0.000 1.299 67 Y HN 0.024 nan 8.280 nan 0.000 0.498 68 S N -1.190 114.634 115.700 0.206 0.000 2.539 68 S HA 0.622 5.092 4.470 -0.000 0.000 0.221 68 S C 0.275 175.089 174.600 0.356 0.000 0.987 68 S CA 0.136 58.460 58.200 0.207 0.000 0.929 68 S CB 0.349 63.620 63.200 0.118 0.000 0.832 68 S HN 1.042 nan 8.310 nan 0.000 0.492 69 G N 0.643 109.707 108.800 0.440 0.000 2.519 69 G HA2 0.535 4.495 3.960 -0.000 0.000 0.292 69 G HA3 0.535 4.495 3.960 -0.000 0.000 0.292 69 G C -1.845 173.161 174.900 0.176 0.000 1.507 69 G CA -0.941 44.340 45.100 0.303 0.000 0.806 69 G HN 0.245 nan 8.290 nan 0.000 0.523 70 I N 0.363 120.952 120.570 0.031 0.000 2.545 70 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 70 I C -0.422 175.654 176.117 -0.069 0.000 1.040 70 I CA -1.290 59.986 61.300 -0.039 0.000 1.068 70 I CB 2.478 40.460 38.000 -0.031 0.000 1.251 70 I HN 0.214 nan 8.210 nan 0.000 0.424 71 V N 6.287 126.151 119.914 -0.083 0.000 2.347 71 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 71 V C -0.445 175.622 176.094 -0.044 0.000 1.021 71 V CA -0.550 61.709 62.300 -0.069 0.000 0.847 71 V CB 1.550 33.353 31.823 -0.034 0.000 0.990 71 V HN 0.401 nan 8.190 nan 0.000 0.444 72 L N 5.249 126.427 121.223 -0.075 0.000 2.298 72 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 72 L C -0.235 176.540 176.870 -0.159 0.000 1.013 72 L CA 0.004 54.797 54.840 -0.078 0.000 0.824 72 L CB 1.490 43.509 42.059 -0.067 0.000 1.221 72 L HN 0.593 nan 8.230 nan 0.000 0.418 73 N N 6.871 125.482 118.700 -0.147 0.000 2.816 73 N HA 0.407 5.147 4.740 -0.000 0.000 0.236 73 N C -2.153 173.261 175.510 -0.159 0.000 1.076 73 N CA -2.155 50.737 53.050 -0.262 0.000 0.902 73 N CB 1.272 39.655 38.487 -0.175 0.000 1.149 73 N HN 0.430 nan 8.380 nan 0.000 0.506 74 P HA 0.140 nan 4.420 nan 0.000 0.245 74 P C 0.771 178.041 177.300 -0.050 0.000 1.212 74 P CA 0.448 63.496 63.100 -0.087 0.000 0.774 74 P CB 0.046 31.690 31.700 -0.094 0.000 0.999 75 G N 1.064 109.861 108.800 -0.006 0.000 2.569 75 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.259 75 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.259 75 G C 1.086 176.028 174.900 0.071 0.000 1.263 75 G CA 0.206 45.348 45.100 0.069 0.000 0.928 75 G HN 0.313 nan 8.290 nan 0.000 0.572 76 A N -0.722 122.161 122.820 0.106 0.000 2.125 76 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 76 A C 2.609 180.212 177.584 0.030 0.000 1.156 76 A CA 2.013 54.154 52.037 0.173 0.000 0.671 76 A CB -0.369 18.847 19.000 0.361 0.000 0.794 76 A HN 0.997 nan 8.150 nan 0.000 0.459 77 L N -0.629 120.506 121.223 -0.146 0.000 2.189 77 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 77 L C 2.822 179.441 176.870 -0.418 0.000 1.097 77 L CA 1.383 55.950 54.840 -0.455 0.000 0.764 77 L CB -0.523 41.326 42.059 -0.351 0.000 0.900 77 L HN 0.533 nan 8.230 nan 0.000 0.436 78 S N -0.684 114.793 115.700 -0.372 0.000 2.407 78 S HA -0.222 4.248 4.470 -0.000 0.000 0.235 78 S C 1.835 176.228 174.600 -0.346 0.000 1.036 78 S CA 1.338 59.317 58.200 -0.368 0.000 1.013 78 S CB -0.299 62.637 63.200 -0.441 0.000 0.820 78 S HN 0.524 nan 8.310 nan 0.000 0.476 79 H N -1.014 118.094 119.070 0.064 0.000 2.551 79 H HA 0.150 4.706 4.556 -0.000 0.000 0.266 79 H C 1.122 176.533 175.328 0.138 0.000 0.977 79 H CA 1.236 57.365 56.048 0.134 0.000 1.163 79 H CB -0.195 29.741 29.762 0.290 0.000 1.381 79 H HN 0.913 nan 8.280 nan 0.000 0.581 80 Y N -3.122 117.117 120.300 -0.102 0.000 2.673 80 Y HA 0.342 4.892 4.550 -0.000 0.000 0.289 80 Y C 0.577 176.319 175.900 -0.263 0.000 0.975 80 Y CA -0.338 57.651 58.100 -0.185 0.000 1.163 80 Y CB 0.126 38.555 38.460 -0.052 0.000 1.425 80 Y HN -0.071 nan 8.280 nan 0.000 0.588 81 S N 1.614 117.022 115.700 -0.488 0.000 3.530 81 S HA 0.198 4.668 4.470 -0.000 0.000 0.279 81 S C 0.356 174.838 174.600 -0.196 0.000 1.280 81 S CA -0.431 57.561 58.200 -0.347 0.000 0.946 81 S CB -0.794 62.181 63.200 -0.374 0.000 1.501 81 S HN 0.470 nan 8.310 nan 0.000 0.498 82 Y N 2.463 122.760 120.300 -0.006 0.000 2.403 82 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 82 Y C 2.470 178.376 175.900 0.010 0.000 1.143 82 Y CA 0.959 59.069 58.100 0.016 0.000 1.257 82 Y CB -0.207 38.275 38.460 0.037 0.000 0.984 82 Y HN 0.782 nan 8.280 nan 0.000 0.550 83 A N 0.140 123.038 122.820 0.130 0.000 1.930 83 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 83 A C 2.100 179.712 177.584 0.048 0.000 1.175 83 A CA 1.479 53.565 52.037 0.082 0.000 0.627 83 A CB -0.786 18.246 19.000 0.054 0.000 0.815 83 A HN 0.519 nan 8.150 nan 0.000 0.443 84 I N -1.378 119.193 120.570 0.001 0.000 2.617 84 I HA -0.125 4.045 4.170 -0.000 0.000 0.256 84 I C 2.591 178.718 176.117 0.017 0.000 1.167 84 I CA 0.705 61.995 61.300 -0.015 0.000 1.469 84 I CB -0.261 37.701 38.000 -0.064 0.000 1.098 84 I HN 0.356 nan 8.210 nan 0.000 0.436 85 R N 1.347 121.867 120.500 0.034 0.000 2.082 85 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 85 R C 1.711 178.062 176.300 0.086 0.000 1.136 85 R CA 2.279 58.420 56.100 0.069 0.000 0.935 85 R CB -0.234 30.138 30.300 0.120 0.000 0.842 85 R HN 0.232 nan 8.270 nan 0.000 0.430 86 D N 0.189 120.651 120.400 0.103 0.000 2.178 86 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 86 D C 1.685 178.054 176.300 0.114 0.000 0.980 86 D CA 1.324 55.383 54.000 0.098 0.000 0.842 86 D CB -0.215 40.642 40.800 0.095 0.000 0.948 86 D HN 0.402 nan 8.370 nan 0.000 0.472 87 A N 0.461 123.362 122.820 0.136 0.000 1.877 87 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 87 A C 2.496 180.168 177.584 0.145 0.000 1.186 87 A CA 1.248 53.408 52.037 0.205 0.000 0.620 87 A CB -0.797 18.274 19.000 0.119 0.000 0.822 87 A HN 0.145 nan 8.150 nan 0.000 0.443 88 V N -0.028 119.940 119.914 0.089 0.000 2.343 88 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 88 V C 2.752 178.885 176.094 0.065 0.000 1.051 88 V CA 2.324 64.665 62.300 0.069 0.000 1.036 88 V CB -0.780 31.070 31.823 0.045 0.000 0.654 88 V HN 0.553 nan 8.190 nan 0.000 0.451 89 S N 0.561 116.298 115.700 0.063 0.000 2.399 89 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 89 S C 2.037 176.662 174.600 0.041 0.000 1.022 89 S CA 1.534 59.765 58.200 0.050 0.000 0.983 89 S CB -0.284 62.946 63.200 0.050 0.000 0.803 89 S HN 0.818 nan 8.310 nan 0.000 0.480 90 S N 1.084 116.810 115.700 0.044 0.000 2.603 90 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 90 S C 0.543 175.145 174.600 0.004 0.000 0.967 90 S CA -0.524 57.681 58.200 0.008 0.000 0.920 90 S CB -0.793 62.391 63.200 -0.027 0.000 0.773 90 S HN 0.598 nan 8.310 nan 0.000 0.529 91 I N -1.411 119.180 120.570 0.036 0.000 2.863 91 I HA 0.641 4.811 4.170 -0.000 0.000 0.311 91 I C 1.009 177.149 176.117 0.039 0.000 1.026 91 I CA -0.731 60.592 61.300 0.039 0.000 1.077 91 I CB 1.921 39.961 38.000 0.066 0.000 1.262 91 I HN 0.053 nan 8.210 nan 0.000 0.461 92 S N 3.539 119.262 115.700 0.038 0.000 2.503 92 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 92 S C 0.655 175.287 174.600 0.053 0.000 0.999 92 S CA -0.416 57.808 58.200 0.040 0.000 0.914 92 S CB -0.480 62.738 63.200 0.031 0.000 0.782 92 S HN 0.563 nan 8.310 nan 0.000 0.520 93 L N 3.006 124.269 121.223 0.066 0.000 2.439 93 L HA 0.355 4.695 4.340 -0.000 0.000 0.269 93 L C -2.152 174.765 176.870 0.079 0.000 1.179 93 L CA -1.996 52.894 54.840 0.083 0.000 0.828 93 L CB -0.361 41.760 42.059 0.104 0.000 1.106 93 L HN 0.083 nan 8.230 nan 0.000 0.467 94 P HA 0.110 nan 4.420 nan 0.000 0.267 94 P C -0.736 176.608 177.300 0.073 0.000 1.205 94 P CA -0.006 63.149 63.100 0.093 0.000 0.765 94 P CB 1.068 32.836 31.700 0.114 0.000 0.828 95 V N 4.088 124.035 119.914 0.055 0.000 2.864 95 V HA 0.426 4.546 4.120 -0.000 0.000 0.314 95 V C 0.099 176.191 176.094 -0.003 0.000 1.073 95 V CA -0.787 61.525 62.300 0.020 0.000 0.956 95 V CB 2.563 34.394 31.823 0.014 0.000 1.023 95 V HN 0.264 nan 8.190 nan 0.000 0.435 96 V N 2.649 122.539 119.914 -0.040 0.000 2.483 96 V HA 0.422 4.542 4.120 -0.000 0.000 0.297 96 V C -0.207 175.826 176.094 -0.103 0.000 1.027 96 V CA -0.604 61.645 62.300 -0.084 0.000 0.855 96 V CB 1.697 33.459 31.823 -0.103 0.000 0.995 96 V HN 0.964 nan 8.190 nan 0.000 0.424 97 E N 3.636 123.777 120.200 -0.098 0.000 2.249 97 E HA 0.657 5.007 4.350 -0.000 0.000 0.280 97 E C -1.579 174.922 176.600 -0.165 0.000 1.016 97 E CA -0.377 55.956 56.400 -0.111 0.000 0.830 97 E CB 1.825 31.506 29.700 -0.032 0.000 1.081 97 E HN 0.472 nan 8.360 nan 0.000 0.395 98 V N 5.165 124.887 119.914 -0.320 0.000 2.686 98 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 98 V C -0.876 174.837 176.094 -0.636 0.000 1.065 98 V CA -0.794 61.269 62.300 -0.397 0.000 0.894 98 V CB 1.859 33.368 31.823 -0.523 0.000 1.004 98 V HN 0.720 nan 8.190 nan 0.000 0.424 99 H N 4.448 123.400 119.070 -0.198 0.000 2.600 99 H HA 0.439 4.995 4.556 -0.000 0.000 0.357 99 H C 0.035 175.283 175.328 -0.134 0.000 1.106 99 H CA -0.564 55.399 56.048 -0.142 0.000 1.193 99 H CB 2.792 32.492 29.762 -0.104 0.000 1.594 99 H HN 0.412 nan 8.280 nan 0.000 0.526 100 L N 1.596 122.830 121.223 0.018 0.000 2.049 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.203 100 L C 1.357 178.238 176.870 0.017 0.000 1.074 100 L CA 1.063 55.920 54.840 0.029 0.000 0.749 100 L CB -0.258 41.881 42.059 0.132 0.000 0.907 100 L HN 0.531 nan 8.230 nan 0.000 0.439 101 S N -0.622 115.085 115.700 0.013 0.000 2.624 101 S HA 0.096 4.566 4.470 -0.000 0.000 0.263 101 S C 0.333 174.855 174.600 -0.129 0.000 1.287 101 S CA -0.696 57.430 58.200 -0.123 0.000 0.990 101 S CB 0.414 63.427 63.200 -0.311 0.000 0.950 101 S HN 0.219 nan 8.310 nan 0.000 0.561 102 N N 1.106 119.712 118.700 -0.156 0.000 2.508 102 N HA 0.139 4.879 4.740 -0.000 0.000 0.253 102 N C 0.934 176.296 175.510 -0.246 0.000 1.145 102 N CA -0.248 52.704 53.050 -0.164 0.000 0.973 102 N CB -0.589 37.843 38.487 -0.092 0.000 1.305 102 N HN 0.685 nan 8.380 nan 0.000 0.506 103 L N 2.720 123.707 121.223 -0.394 0.000 2.081 103 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 103 L C 1.243 177.879 176.870 -0.390 0.000 1.080 103 L CA 1.399 55.968 54.840 -0.452 0.000 0.754 103 L CB -0.580 41.094 42.059 -0.642 0.000 0.893 103 L HN 0.583 nan 8.230 nan 0.000 0.433 104 Y N -0.167 119.986 120.300 -0.244 0.000 2.403 104 Y HA -0.131 4.418 4.550 -0.000 0.000 0.291 104 Y C 2.427 178.102 175.900 -0.375 0.000 1.143 104 Y CA 0.396 58.190 58.100 -0.510 0.000 1.257 104 Y CB -0.410 37.809 38.460 -0.401 0.000 0.984 104 Y HN 0.161 nan 8.280 nan 0.000 0.550 105 A N -0.153 122.612 122.820 -0.091 0.000 2.275 105 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 105 A C 1.210 178.780 177.584 -0.023 0.000 1.201 105 A CA -0.136 51.871 52.037 -0.050 0.000 0.843 105 A CB -0.092 18.870 19.000 -0.063 0.000 0.873 105 A HN 0.269 nan 8.150 nan 0.000 0.492 106 R N -0.271 120.222 120.500 -0.012 0.000 3.107 106 R HA 0.451 4.791 4.340 -0.000 0.000 0.220 106 R C -0.640 175.613 176.300 -0.079 0.000 1.602 106 R CA -0.927 55.130 56.100 -0.071 0.000 1.005 106 R CB 0.052 30.255 30.300 -0.162 0.000 2.057 106 R HN 0.218 nan 8.270 nan 0.000 0.531 107 E N 1.563 121.615 120.200 -0.246 0.000 2.437 107 E HA -0.113 4.237 4.350 -0.000 0.000 0.263 107 E C 0.592 176.796 176.600 -0.661 0.000 1.030 107 E CA 0.276 56.469 56.400 -0.345 0.000 0.934 107 E CB 0.484 29.992 29.700 -0.320 0.000 0.943 107 E HN 0.505 nan 8.360 nan 0.000 0.444 108 E N 2.142 121.966 120.200 -0.626 0.000 2.097 108 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 108 E C 1.555 177.744 176.600 -0.685 0.000 1.000 108 E CA 1.460 57.321 56.400 -0.898 0.000 0.804 108 E CB -0.165 29.316 29.700 -0.366 0.000 0.740 108 E HN 0.702 nan 8.360 nan 0.000 0.454 109 F N 0.418 120.144 119.950 -0.374 0.000 2.250 109 F HA -0.052 4.475 4.527 -0.000 0.000 0.301 109 F C 1.755 177.264 175.800 -0.485 0.000 1.077 109 F CA 0.778 58.597 58.000 -0.301 0.000 1.348 109 F CB -0.381 38.498 39.000 -0.200 0.000 1.040 109 F HN -0.152 nan 8.300 nan 0.000 0.509 110 R N -0.007 119.711 120.500 -1.303 0.000 2.323 110 R HA 0.042 4.382 4.340 -0.000 0.000 0.198 110 R C 0.797 176.800 176.300 -0.495 0.000 0.988 110 R CA 0.673 56.016 56.100 -1.261 0.000 1.041 110 R CB -0.847 28.884 30.300 -0.950 0.000 0.926 110 R HN 0.595 nan 8.270 nan 0.000 0.476 111 H N 0.174 119.038 119.070 -0.342 0.000 2.539 111 H HA 0.062 4.618 4.556 -0.000 0.000 0.267 111 H C 0.511 175.873 175.328 0.056 0.000 0.982 111 H CA -0.271 55.748 56.048 -0.048 0.000 1.146 111 H CB 0.410 30.198 29.762 0.044 0.000 1.382 111 H HN 0.095 nan 8.280 nan 0.000 0.577 112 Q N 1.306 121.179 119.800 0.121 0.000 2.347 112 Q HA 0.293 4.633 4.340 -0.000 0.000 0.271 112 Q C -1.398 174.735 176.000 0.221 0.000 1.064 112 Q CA -0.752 55.149 55.803 0.164 0.000 0.800 112 Q CB 2.566 31.382 28.738 0.129 0.000 1.304 112 Q HN 0.045 nan 8.270 nan 0.000 0.438 113 S N 1.938 117.733 115.700 0.160 0.000 2.451 113 S HA 0.356 4.826 4.470 -0.000 0.000 0.301 113 S C 0.840 175.473 174.600 0.055 0.000 1.116 113 S CA -0.176 58.089 58.200 0.109 0.000 1.093 113 S CB 1.016 64.260 63.200 0.073 0.000 1.017 113 S HN 0.639 nan 8.310 nan 0.000 0.482 114 V N 4.225 124.126 119.914 -0.022 0.000 3.406 114 V HA 0.228 4.348 4.120 -0.000 0.000 0.263 114 V C 1.377 177.464 176.094 -0.012 0.000 1.172 114 V CA 0.887 63.150 62.300 -0.061 0.000 1.140 114 V CB -0.855 30.730 31.823 -0.397 0.000 0.784 114 V HN 0.852 nan 8.190 nan 0.000 0.467 115 I N 1.127 121.685 120.570 -0.020 0.000 2.585 115 I HA 0.135 4.305 4.170 -0.000 0.000 0.254 115 I C 2.835 178.968 176.117 0.025 0.000 1.129 115 I CA 1.112 62.413 61.300 0.002 0.000 1.455 115 I CB -0.442 37.545 38.000 -0.021 0.000 1.111 115 I HN 0.287 nan 8.210 nan 0.000 0.433 116 A N 1.559 124.399 122.820 0.033 0.000 1.978 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 116 A C 0.015 177.619 177.584 0.033 0.000 1.170 116 A CA 1.525 53.582 52.037 0.033 0.000 0.636 116 A CB -1.829 17.197 19.000 0.043 0.000 0.810 116 A HN 0.255 nan 8.150 nan 0.000 0.448 117 P HA -0.142 nan 4.420 nan 0.000 0.217 117 P C 1.340 178.664 177.300 0.040 0.000 1.148 117 P CA 1.972 65.099 63.100 0.045 0.000 0.828 117 P CB -0.126 31.613 31.700 0.064 0.000 0.783 118 V N -5.895 114.044 119.914 0.042 0.000 3.578 118 V HA 0.521 4.640 4.120 -0.000 0.000 0.290 118 V C 0.822 176.936 176.094 0.033 0.000 1.376 118 V CA 0.087 62.411 62.300 0.041 0.000 1.083 118 V CB -0.830 31.023 31.823 0.049 0.000 0.911 118 V HN -0.058 nan 8.190 nan 0.000 0.433 119 A N 0.706 123.540 122.820 0.023 0.000 2.246 119 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 119 A C 1.368 178.957 177.584 0.007 0.000 1.103 119 A CA -0.400 51.646 52.037 0.014 0.000 0.844 119 A CB 0.601 19.599 19.000 -0.003 0.000 1.136 119 A HN 0.135 nan 8.150 nan 0.000 0.500 120 K N -0.277 120.126 120.400 0.005 0.000 2.026 120 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 120 K C 0.977 177.525 176.600 -0.087 0.000 1.048 120 K CA 1.542 57.826 56.287 -0.005 0.000 0.929 120 K CB -0.345 32.182 32.500 0.045 0.000 0.713 120 K HN 0.926 nan 8.250 nan 0.000 0.439 121 G N -0.545 108.181 108.800 -0.123 0.000 2.428 121 G HA2 0.310 4.270 3.960 -0.000 0.000 0.304 121 G HA3 0.310 4.270 3.960 -0.000 0.000 0.304 121 G C -1.892 172.941 174.900 -0.113 0.000 1.303 121 G CA -0.610 44.404 45.100 -0.144 0.000 0.825 121 G HN 0.058 nan 8.290 nan 0.000 0.484 122 Q N -0.955 118.789 119.800 -0.093 0.000 2.377 122 Q HA 0.698 5.038 4.340 -0.000 0.000 0.279 122 Q C -1.774 174.198 176.000 -0.046 0.000 1.049 122 Q CA -0.804 54.970 55.803 -0.049 0.000 0.825 122 Q CB 2.474 31.226 28.738 0.024 0.000 1.401 122 Q HN 0.548 nan 8.270 nan 0.000 0.404 123 I N 2.809 123.352 120.570 -0.046 0.000 2.478 123 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 123 I C -1.079 175.027 176.117 -0.020 0.000 1.042 123 I CA -0.933 60.339 61.300 -0.046 0.000 1.067 123 I CB 2.071 40.017 38.000 -0.089 0.000 1.233 123 I HN 0.319 nan 8.210 nan 0.000 0.431 124 V N 4.238 124.158 119.914 0.010 0.000 2.709 124 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 124 V C 0.744 176.829 176.094 -0.016 0.000 1.062 124 V CA 0.004 62.301 62.300 -0.004 0.000 0.901 124 V CB 1.626 33.419 31.823 -0.051 0.000 1.003 124 V HN 1.040 nan 8.190 nan 0.000 0.425 125 G N 3.652 112.427 108.800 -0.042 0.000 2.179 125 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 125 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 125 G C 0.370 175.254 174.900 -0.027 0.000 0.977 125 G CA 0.383 45.458 45.100 -0.041 0.000 0.641 125 G HN 0.665 nan 8.290 nan 0.000 0.533 126 L N 1.108 122.316 121.223 -0.025 0.000 2.783 126 L HA 0.433 4.772 4.340 -0.000 0.000 0.236 126 L C 1.867 178.732 176.870 -0.009 0.000 1.225 126 L CA 0.117 54.947 54.840 -0.016 0.000 1.026 126 L CB -0.780 41.269 42.059 -0.018 0.000 1.314 126 L HN 0.813 nan 8.230 nan 0.000 0.489 127 G N 1.014 109.812 108.800 -0.005 0.000 2.591 127 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.278 127 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.278 127 G C 0.944 175.866 174.900 0.037 0.000 1.293 127 G CA 0.229 45.343 45.100 0.025 0.000 0.930 127 G HN 0.360 nan 8.290 nan 0.000 0.562 128 A N -1.158 121.714 122.820 0.087 0.000 2.070 128 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 128 A C 2.120 179.785 177.584 0.135 0.000 1.159 128 A CA 2.432 54.569 52.037 0.168 0.000 0.656 128 A CB -0.441 18.637 19.000 0.131 0.000 0.800 128 A HN 1.172 nan 8.150 nan 0.000 0.453 129 E N 0.252 120.484 120.200 0.053 0.000 2.267 129 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 129 E C 1.844 178.443 176.600 -0.002 0.000 0.998 129 E CA 1.242 57.654 56.400 0.020 0.000 0.830 129 E CB -0.683 29.029 29.700 0.021 0.000 0.751 129 E HN 0.452 nan 8.360 nan 0.000 0.491 130 G N -0.913 107.867 108.800 -0.034 0.000 2.448 130 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 130 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 130 G C 1.133 175.954 174.900 -0.132 0.000 1.127 130 G CA 0.909 45.947 45.100 -0.102 0.000 0.766 130 G HN 0.363 nan 8.290 nan 0.000 0.552 131 Y N 0.592 120.833 120.300 -0.097 0.000 2.242 131 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 131 Y C 2.914 178.707 175.900 -0.178 0.000 1.137 131 Y CA 1.477 59.502 58.100 -0.125 0.000 1.181 131 Y CB 0.100 38.492 38.460 -0.114 0.000 0.989 131 Y HN 0.108 nan 8.280 nan 0.000 0.527 132 K N -0.082 120.274 120.400 -0.074 0.000 2.103 132 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 132 K C 1.904 178.477 176.600 -0.045 0.000 1.052 132 K CA 0.954 57.061 56.287 -0.299 0.000 0.945 132 K CB -0.224 32.028 32.500 -0.413 0.000 0.722 132 K HN 0.289 nan 8.250 nan 0.000 0.443 133 L N 0.551 121.771 121.223 -0.005 0.000 2.046 133 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 133 L C 2.592 179.491 176.870 0.049 0.000 1.077 133 L CA 1.239 56.105 54.840 0.044 0.000 0.747 133 L CB -0.635 41.433 42.059 0.015 0.000 0.896 133 L HN 0.211 nan 8.230 nan 0.000 0.432 134 A N -0.266 122.549 122.820 -0.007 0.000 1.877 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 134 A C 2.337 179.912 177.584 -0.015 0.000 1.186 134 A CA 1.729 53.756 52.037 -0.017 0.000 0.620 134 A CB -0.837 18.114 19.000 -0.082 0.000 0.822 134 A HN 0.184 nan 8.150 nan 0.000 0.443 135 V N 0.111 120.003 119.914 -0.036 0.000 2.332 135 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 135 V C 2.650 178.764 176.094 0.033 0.000 1.055 135 V CA 2.346 64.603 62.300 -0.072 0.000 1.038 135 V CB -0.857 31.023 31.823 0.096 0.000 0.651 135 V HN 0.529 nan 8.190 nan 0.000 0.450 136 R N -1.126 119.472 120.500 0.165 0.000 2.091 136 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 136 R C 2.345 178.702 176.300 0.095 0.000 1.136 136 R CA 2.211 58.410 56.100 0.165 0.000 0.959 136 R CB -0.603 29.812 30.300 0.193 0.000 0.856 136 R HN 0.671 nan 8.270 nan 0.000 0.437 137 Y N 1.092 121.383 120.300 -0.014 0.000 2.207 137 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 137 Y C 1.846 177.715 175.900 -0.052 0.000 1.156 137 Y CA 1.280 59.364 58.100 -0.028 0.000 1.182 137 Y CB -0.128 38.305 38.460 -0.045 0.000 0.979 137 Y HN -0.069 nan 8.280 nan 0.000 0.521 138 L N -0.002 121.100 121.223 -0.202 0.000 2.027 138 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 138 L C 2.384 179.154 176.870 -0.167 0.000 1.074 138 L CA 1.520 56.153 54.840 -0.346 0.000 0.745 138 L CB -1.335 40.306 42.059 -0.697 0.000 0.898 138 L HN 0.335 nan 8.230 nan 0.000 0.433 139 L N -0.825 120.377 121.223 -0.035 0.000 2.012 139 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 139 L C 2.681 179.564 176.870 0.022 0.000 1.073 139 L CA 1.655 56.582 54.840 0.146 0.000 0.748 139 L CB -0.809 41.360 42.059 0.182 0.000 0.891 139 L HN 0.425 nan 8.230 nan 0.000 0.431 140 S N -1.088 114.578 115.700 -0.057 0.000 2.419 140 S HA -0.241 4.229 4.470 -0.000 0.000 0.235 140 S C 1.931 176.445 174.600 -0.142 0.000 1.019 140 S CA 1.071 59.219 58.200 -0.087 0.000 0.982 140 S CB -0.284 62.856 63.200 -0.101 0.000 0.789 140 S HN 0.430 nan 8.310 nan 0.000 0.490 141 Q N -0.081 119.574 119.800 -0.241 0.000 2.187 141 Q HA 0.038 4.378 4.340 -0.000 0.000 0.199 141 Q C 1.779 177.729 176.000 -0.085 0.000 0.957 141 Q CA 1.586 57.256 55.803 -0.222 0.000 0.857 141 Q CB -0.693 27.842 28.738 -0.339 0.000 0.929 141 Q HN 1.053 nan 8.270 nan 0.000 0.453 142 Q N -1.178 118.643 119.800 0.034 0.000 2.493 142 Q HA -0.133 4.207 4.340 -0.000 0.000 0.260 142 Q C 0.395 176.405 176.000 0.016 0.000 0.905 142 Q CA 1.000 56.814 55.803 0.019 0.000 1.140 142 Q CB -2.822 25.918 28.738 0.004 0.000 1.435 142 Q HN 0.582 nan 8.270 nan 0.000 0.581 143 G N 0.000 108.934 108.800 0.223 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 45.177 45.100 0.129 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925