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 2qvo_1_A DATA FIRST_RESID 5 DATA SEQUENCE RIKLLFKEKA LEILMTIYYE SLGGNDVYIQ YIASKVNSPH SYVWLIIKKF DATA SEQUENCE EEAKMVECEL EGRTKIIRLT DKGQKIAQQI KSIIDIM 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.363 176.300 0.105 0.000 0.893 5 R CA 0.000 56.137 56.100 0.062 0.000 0.921 5 R CB 0.000 30.333 30.300 0.055 0.000 0.687 6 I N 2.031 122.680 120.570 0.131 0.000 2.179 6 I HA -0.200 3.955 4.170 -0.025 0.000 0.242 6 I C 1.807 178.074 176.117 0.250 0.000 1.088 6 I CA 1.528 62.967 61.300 0.232 0.000 1.357 6 I CB -0.055 38.029 38.000 0.141 0.000 1.051 6 I HN -0.048 nan 8.210 nan 0.000 0.409 7 K N 0.159 120.646 120.400 0.145 0.000 2.152 7 K HA -0.150 4.155 4.320 -0.025 0.000 0.206 7 K C 1.884 178.533 176.600 0.081 0.000 1.048 7 K CA 0.943 57.299 56.287 0.115 0.000 0.933 7 K CB -0.830 31.713 32.500 0.072 0.000 0.721 7 K HN 0.114 nan 8.250 nan 0.000 0.447 8 L N 0.318 121.578 121.223 0.063 0.000 1.997 8 L HA -0.170 4.155 4.340 -0.025 0.000 0.216 8 L C 1.669 178.525 176.870 -0.022 0.000 1.074 8 L CA 1.887 56.739 54.840 0.021 0.000 0.763 8 L CB -0.440 41.629 42.059 0.017 0.000 0.890 8 L HN 0.205 nan 8.230 nan 0.000 0.434 9 L N -3.202 117.988 121.223 -0.055 0.000 2.470 9 L HA 0.122 4.447 4.340 -0.025 0.000 0.219 9 L C 0.024 176.658 176.870 -0.393 0.000 1.071 9 L CA -0.320 54.357 54.840 -0.273 0.000 0.850 9 L CB 0.136 41.917 42.059 -0.463 0.000 1.040 9 L HN -0.008 nan 8.230 nan 0.000 0.475 10 F N 0.031 119.996 119.950 0.025 0.000 2.492 10 F HA 0.339 4.851 4.527 -0.025 0.000 0.327 10 F C 0.439 176.264 175.800 0.043 0.000 1.079 10 F CA -1.129 56.892 58.000 0.035 0.000 0.967 10 F CB 0.923 39.946 39.000 0.038 0.000 1.169 10 F HN -0.323 nan 8.300 nan 0.000 0.472 11 K N 2.642 123.200 120.400 0.264 0.000 2.294 11 K HA 0.025 4.329 4.320 -0.025 0.000 0.288 11 K C 0.915 177.635 176.600 0.200 0.000 1.072 11 K CA 0.134 56.535 56.287 0.191 0.000 0.960 11 K CB 0.462 33.063 32.500 0.168 0.000 1.043 11 K HN 0.808 nan 8.250 nan 0.000 0.455 12 E N 2.509 122.802 120.200 0.156 0.000 2.118 12 E HA -0.212 4.123 4.350 -0.025 0.000 0.195 12 E C 0.953 177.621 176.600 0.113 0.000 0.992 12 E CA 0.997 57.470 56.400 0.120 0.000 0.804 12 E CB 0.083 29.835 29.700 0.086 0.000 0.741 12 E HN 0.199 nan 8.360 nan 0.000 0.458 13 K N 0.884 121.362 120.400 0.130 0.000 2.025 13 K HA 0.007 4.312 4.320 -0.025 0.000 0.207 13 K C 2.300 179.028 176.600 0.213 0.000 1.049 13 K CA 1.363 57.754 56.287 0.172 0.000 0.933 13 K CB -0.619 32.001 32.500 0.198 0.000 0.714 13 K HN 0.283 nan 8.250 nan 0.000 0.438 14 A N 1.477 124.422 122.820 0.209 0.000 1.930 14 A HA -0.130 4.175 4.320 -0.025 0.000 0.217 14 A C 2.244 180.002 177.584 0.289 0.000 1.175 14 A CA 1.190 53.350 52.037 0.204 0.000 0.627 14 A CB -0.563 18.541 19.000 0.172 0.000 0.815 14 A HN 0.227 nan 8.150 nan 0.000 0.443 15 L N 0.168 121.505 121.223 0.190 0.000 1.989 15 L HA -0.189 4.136 4.340 -0.025 0.000 0.211 15 L C 2.171 179.081 176.870 0.066 0.000 1.071 15 L CA 2.626 57.508 54.840 0.071 0.000 0.749 15 L CB -0.697 41.327 42.059 -0.059 0.000 0.890 15 L HN 0.521 nan 8.230 nan 0.000 0.431 16 E N -0.398 119.854 120.200 0.087 0.000 2.118 16 E HA -0.244 4.091 4.350 -0.025 0.000 0.195 16 E C 2.215 178.891 176.600 0.127 0.000 0.992 16 E CA 1.797 58.251 56.400 0.089 0.000 0.804 16 E CB -0.258 29.490 29.700 0.081 0.000 0.741 16 E HN 0.600 nan 8.360 nan 0.000 0.458 17 I N 0.490 121.163 120.570 0.172 0.000 2.179 17 I HA -0.260 3.895 4.170 -0.025 0.000 0.242 17 I C 2.411 178.667 176.117 0.232 0.000 1.088 17 I CA 0.564 61.990 61.300 0.210 0.000 1.357 17 I CB -0.168 37.968 38.000 0.226 0.000 1.051 17 I HN 0.137 nan 8.210 nan 0.000 0.409 18 L N 0.164 121.531 121.223 0.240 0.000 2.012 18 L HA -0.219 4.106 4.340 -0.025 0.000 0.210 18 L C 2.345 179.228 176.870 0.020 0.000 1.073 18 L CA 2.000 56.856 54.840 0.026 0.000 0.748 18 L CB -0.414 41.551 42.059 -0.156 0.000 0.891 18 L HN 0.156 nan 8.230 nan 0.000 0.431 19 M N -1.520 118.112 119.600 0.053 0.000 2.254 19 M HA -0.068 4.397 4.480 -0.025 0.000 0.265 19 M C 2.172 178.633 176.300 0.269 0.000 1.066 19 M CA 1.439 56.802 55.300 0.106 0.000 1.123 19 M CB -1.682 30.999 32.600 0.134 0.000 1.388 19 M HN 0.232 nan 8.290 nan 0.000 0.425 20 T N 1.510 116.200 114.554 0.227 0.000 2.708 20 T HA -0.079 4.256 4.350 -0.025 0.000 0.266 20 T C 1.983 176.832 174.700 0.249 0.000 1.037 20 T CA 1.309 63.560 62.100 0.252 0.000 1.146 20 T CB -0.270 68.697 68.868 0.166 0.000 0.865 20 T HN 0.308 nan 8.240 nan 0.000 0.435 21 I N -0.117 120.560 120.570 0.178 0.000 2.179 21 I HA -0.190 3.965 4.170 -0.025 0.000 0.242 21 I C 2.260 178.419 176.117 0.069 0.000 1.088 21 I CA 1.518 62.888 61.300 0.117 0.000 1.357 21 I CB -0.478 37.569 38.000 0.078 0.000 1.051 21 I HN 0.207 nan 8.210 nan 0.000 0.409 22 Y N 1.168 121.416 120.300 -0.086 0.000 2.070 22 Y HA -0.355 4.179 4.550 -0.026 0.000 0.280 22 Y C 2.485 178.266 175.900 -0.198 0.000 1.148 22 Y CA 1.771 59.745 58.100 -0.210 0.000 1.125 22 Y CB -0.712 37.529 38.460 -0.365 0.000 0.975 22 Y HN 0.049 nan 8.280 nan 0.000 0.492 23 Y N 0.179 120.468 120.300 -0.019 0.000 2.242 23 Y HA -0.141 4.393 4.550 -0.027 0.000 0.291 23 Y C 2.578 178.417 175.900 -0.102 0.000 1.137 23 Y CA 1.676 59.714 58.100 -0.104 0.000 1.181 23 Y CB -0.759 37.733 38.460 0.052 0.000 0.989 23 Y HN 0.254 nan 8.280 nan 0.000 0.527 24 E N 0.381 120.650 120.200 0.116 0.000 2.051 24 E HA -0.173 4.162 4.350 -0.025 0.000 0.192 24 E C 2.261 178.793 176.600 -0.113 0.000 0.991 24 E CA 1.852 58.249 56.400 -0.005 0.000 0.799 24 E CB -0.296 29.411 29.700 0.012 0.000 0.748 24 E HN 0.386 nan 8.360 nan 0.000 0.449 25 S N 0.078 115.700 115.700 -0.130 0.000 2.368 25 S HA -0.161 4.294 4.470 -0.025 0.000 0.224 25 S C 2.066 176.556 174.600 -0.183 0.000 1.029 25 S CA 1.013 59.117 58.200 -0.160 0.000 0.988 25 S CB -0.680 62.432 63.200 -0.146 0.000 0.838 25 S HN 0.298 nan 8.310 nan 0.000 0.462 26 L N 2.474 123.540 121.223 -0.263 0.000 2.079 26 L HA 0.072 4.396 4.340 -0.025 0.000 0.210 26 L C 2.379 179.162 176.870 -0.144 0.000 1.081 26 L CA 1.809 56.487 54.840 -0.269 0.000 0.752 26 L CB -0.964 40.832 42.059 -0.439 0.000 0.896 26 L HN 0.479 nan 8.230 nan 0.000 0.433 27 G N -2.245 106.492 108.800 -0.104 0.000 2.712 27 G HA2 0.257 4.202 3.960 -0.025 0.000 0.212 27 G HA3 0.257 4.202 3.960 -0.025 0.000 0.212 27 G C 1.106 175.959 174.900 -0.077 0.000 1.142 27 G CA 0.426 45.486 45.100 -0.067 0.000 0.789 27 G HN 0.767 nan 8.290 nan 0.000 0.535 28 G N -0.735 108.005 108.800 -0.100 0.000 2.138 28 G HA2 -0.213 3.731 3.960 -0.025 0.000 0.193 28 G HA3 -0.213 3.731 3.960 -0.025 0.000 0.193 28 G C -0.087 174.745 174.900 -0.113 0.000 0.998 28 G CA -0.169 44.874 45.100 -0.095 0.000 0.668 28 G HN 0.553 nan 8.290 nan 0.000 0.516 29 N N 1.012 119.620 118.700 -0.154 0.000 2.498 29 N HA 0.438 5.163 4.740 -0.025 0.000 0.287 29 N C -0.647 174.706 175.510 -0.261 0.000 1.097 29 N CA -0.803 52.122 53.050 -0.209 0.000 0.973 29 N CB 0.834 39.148 38.487 -0.290 0.000 1.153 29 N HN 0.065 nan 8.380 nan 0.000 0.472 30 D N 0.937 121.147 120.400 -0.317 0.000 2.455 30 D HA 0.032 4.656 4.640 -0.025 0.000 0.241 30 D C -0.384 175.471 176.300 -0.741 0.000 1.138 30 D CA 0.215 53.941 54.000 -0.457 0.000 0.877 30 D CB 0.965 41.488 40.800 -0.462 0.000 1.187 30 D HN 0.044 nan 8.370 nan 0.000 0.451 31 V N 4.155 123.758 119.914 -0.518 0.000 2.348 31 V HA 0.122 4.227 4.120 -0.025 0.000 0.270 31 V C -0.406 175.488 176.094 -0.333 0.000 1.037 31 V CA -0.617 61.457 62.300 -0.376 0.000 0.872 31 V CB -0.263 31.492 31.823 -0.113 0.000 1.002 31 V HN 0.294 nan 8.190 nan 0.000 0.464 32 Y N 3.350 123.692 120.300 0.071 0.000 2.334 32 Y HA 0.411 4.947 4.550 -0.024 0.000 0.328 32 Y C 1.096 177.071 175.900 0.125 0.000 1.130 32 Y CA -1.123 57.028 58.100 0.086 0.000 1.163 32 Y CB 1.077 39.580 38.460 0.072 0.000 1.207 32 Y HN 0.497 nan 8.280 nan 0.000 0.471 33 I N 1.032 121.745 120.570 0.238 0.000 2.264 33 I HA -0.365 3.790 4.170 -0.025 0.000 0.248 33 I C 1.543 177.715 176.117 0.092 0.000 1.111 33 I CA 1.593 62.983 61.300 0.151 0.000 1.382 33 I CB 0.135 38.215 38.000 0.133 0.000 1.060 33 I HN 0.781 nan 8.210 nan 0.000 0.418 34 Q N -0.511 119.335 119.800 0.077 0.000 2.084 34 Q HA -0.274 4.051 4.340 -0.025 0.000 0.202 34 Q C 1.943 177.997 176.000 0.089 0.000 0.978 34 Q CA 2.199 57.987 55.803 -0.025 0.000 0.844 34 Q CB -0.741 27.990 28.738 -0.012 0.000 0.898 34 Q HN 0.700 nan 8.270 nan 0.000 0.426 35 Y N 0.641 121.005 120.300 0.106 0.000 2.145 35 Y HA -0.180 4.355 4.550 -0.025 0.000 0.286 35 Y C 1.724 177.680 175.900 0.094 0.000 1.145 35 Y CA 1.323 59.492 58.100 0.115 0.000 1.148 35 Y CB -0.174 38.383 38.460 0.161 0.000 0.981 35 Y HN 0.044 nan 8.280 nan 0.000 0.507 36 I N 0.602 121.197 120.570 0.041 0.000 2.151 36 I HA -0.389 3.766 4.170 -0.025 0.000 0.243 36 I C 2.742 178.821 176.117 -0.063 0.000 1.080 36 I CA 1.448 62.724 61.300 -0.039 0.000 1.339 36 I CB -0.919 37.145 38.000 0.107 0.000 1.039 36 I HN 0.373 nan 8.210 nan 0.000 0.409 37 A N 0.792 123.619 122.820 0.011 0.000 1.908 37 A HA -0.272 4.033 4.320 -0.025 0.000 0.218 37 A C 2.504 180.115 177.584 0.044 0.000 1.181 37 A CA 2.446 54.533 52.037 0.084 0.000 0.627 37 A CB -0.960 18.129 19.000 0.149 0.000 0.818 37 A HN 0.559 nan 8.150 nan 0.000 0.445 38 S N -0.887 114.794 115.700 -0.033 0.000 2.419 38 S HA -0.117 4.338 4.470 -0.025 0.000 0.233 38 S C 1.781 176.313 174.600 -0.113 0.000 1.016 38 S CA 1.405 59.576 58.200 -0.049 0.000 0.974 38 S CB -0.148 63.024 63.200 -0.045 0.000 0.786 38 S HN 0.472 nan 8.310 nan 0.000 0.492 39 K N 1.090 121.357 120.400 -0.222 0.000 2.242 39 K HA 0.264 4.569 4.320 -0.025 0.000 0.200 39 K C 1.193 177.748 176.600 -0.075 0.000 1.050 39 K CA 0.739 56.907 56.287 -0.197 0.000 0.981 39 K CB 0.084 32.374 32.500 -0.349 0.000 0.795 39 K HN 0.580 nan 8.250 nan 0.000 0.477 40 V N -0.515 119.378 119.914 -0.035 0.000 3.211 40 V HA 0.423 4.528 4.120 -0.025 0.000 0.319 40 V C -0.087 176.023 176.094 0.027 0.000 1.096 40 V CA -0.950 61.361 62.300 0.018 0.000 1.029 40 V CB 1.173 33.032 31.823 0.060 0.000 1.137 40 V HN -0.063 nan 8.190 nan 0.000 0.453 41 N N 1.504 120.222 118.700 0.031 0.000 3.131 41 N HA 0.449 5.174 4.740 -0.025 0.000 0.312 41 N C -0.697 174.820 175.510 0.012 0.000 1.433 41 N CA 0.110 53.169 53.050 0.015 0.000 1.141 41 N CB 0.341 38.828 38.487 -0.001 0.000 1.431 41 N HN 0.751 nan 8.380 nan 0.000 0.523 42 S N 0.426 116.160 115.700 0.056 0.000 2.549 42 S HA 0.599 5.054 4.470 -0.025 0.000 0.280 42 S C -2.500 172.171 174.600 0.118 0.000 1.109 42 S CA -1.000 57.249 58.200 0.081 0.000 0.905 42 S CB 2.161 65.506 63.200 0.242 0.000 1.081 42 S HN 0.114 nan 8.310 nan 0.000 0.477 43 P HA 0.254 nan 4.420 nan 0.000 0.272 43 P C 0.492 177.923 177.300 0.219 0.000 1.230 43 P CA -0.218 62.929 63.100 0.080 0.000 0.788 43 P CB 0.307 32.031 31.700 0.040 0.000 0.949 44 H N 0.274 119.399 119.070 0.093 0.000 2.357 44 H HA -0.156 4.397 4.556 -0.004 0.000 0.296 44 H C 1.979 177.395 175.328 0.147 0.000 1.108 44 H CA 2.263 58.376 56.048 0.107 0.000 1.273 44 H CB -1.238 28.563 29.762 0.065 0.000 1.367 44 H HN 0.467 nan 8.280 nan 0.000 0.498 45 S N -0.156 115.688 115.700 0.240 0.000 2.382 45 S HA -0.218 4.237 4.470 -0.025 0.000 0.228 45 S C 2.211 176.983 174.600 0.285 0.000 1.027 45 S CA 1.166 59.484 58.200 0.196 0.000 0.991 45 S CB -0.794 62.463 63.200 0.096 0.000 0.823 45 S HN 0.481 nan 8.310 nan 0.000 0.469 46 Y N 2.523 122.910 120.300 0.145 0.000 2.200 46 Y HA -0.025 4.506 4.550 -0.032 0.000 0.290 46 Y C 2.401 178.368 175.900 0.111 0.000 1.137 46 Y CA 1.185 59.353 58.100 0.113 0.000 1.163 46 Y CB -0.576 37.923 38.460 0.065 0.000 0.988 46 Y HN 0.116 nan 8.280 nan 0.000 0.518 47 V N -0.658 119.368 119.914 0.187 0.000 2.282 47 V HA -0.355 3.750 4.120 -0.025 0.000 0.249 47 V C 2.083 178.196 176.094 0.031 0.000 1.057 47 V CA 2.169 64.519 62.300 0.084 0.000 1.032 47 V CB -1.135 30.787 31.823 0.165 0.000 0.645 47 V HN 0.704 nan 8.190 nan 0.000 0.447 48 W N 0.268 121.539 121.300 -0.047 0.000 2.335 48 W HA -0.256 4.395 4.660 -0.015 0.000 0.311 48 W C 2.265 178.708 176.519 -0.126 0.000 1.213 48 W CA 2.125 59.437 57.345 -0.055 0.000 1.274 48 W CB -0.413 29.042 29.460 -0.009 0.000 1.148 48 W HN 0.216 nan 8.180 nan 0.000 0.498 49 L N 0.576 121.847 121.223 0.080 0.000 2.017 49 L HA -0.233 4.092 4.340 -0.025 0.000 0.208 49 L C 2.262 178.880 176.870 -0.420 0.000 1.073 49 L CA 1.885 56.633 54.840 -0.154 0.000 0.745 49 L CB -1.088 40.922 42.059 -0.082 0.000 0.894 49 L HN -0.007 nan 8.230 nan 0.000 0.432 50 I N -0.373 119.867 120.570 -0.549 0.000 2.226 50 I HA -0.271 3.884 4.170 -0.025 0.000 0.245 50 I C 2.520 178.193 176.117 -0.741 0.000 1.100 50 I CA 1.103 61.981 61.300 -0.703 0.000 1.374 50 I CB -1.119 36.442 38.000 -0.731 0.000 1.057 50 I HN 0.227 nan 8.210 nan 0.000 0.413 51 I N 0.986 121.274 120.570 -0.470 0.000 2.194 51 I HA -0.277 3.878 4.170 -0.025 0.000 0.246 51 I C 2.440 178.373 176.117 -0.306 0.000 1.093 51 I CA 1.407 62.542 61.300 -0.274 0.000 1.355 51 I CB -1.171 36.716 38.000 -0.188 0.000 1.046 51 I HN 0.255 nan 8.210 nan 0.000 0.413 52 K N 1.057 121.164 120.400 -0.488 0.000 2.097 52 K HA -0.152 4.153 4.320 -0.025 0.000 0.206 52 K C 2.003 178.441 176.600 -0.270 0.000 1.049 52 K CA 1.089 57.108 56.287 -0.447 0.000 0.933 52 K CB -0.263 31.840 32.500 -0.662 0.000 0.717 52 K HN 0.432 nan 8.250 nan 0.000 0.442 53 K N -0.177 120.044 120.400 -0.299 0.000 2.057 53 K HA -0.059 4.246 4.320 -0.025 0.000 0.206 53 K C 2.151 178.723 176.600 -0.047 0.000 1.050 53 K CA 1.004 57.170 56.287 -0.201 0.000 0.935 53 K CB -0.199 32.139 32.500 -0.269 0.000 0.715 53 K HN -0.021 nan 8.250 nan 0.000 0.439 54 F N 1.896 121.780 119.950 -0.111 0.000 2.134 54 F HA -0.144 4.368 4.527 -0.024 0.000 0.299 54 F C 2.395 178.147 175.800 -0.081 0.000 1.097 54 F CA 0.970 58.921 58.000 -0.082 0.000 1.264 54 F CB -0.806 38.149 39.000 -0.076 0.000 1.001 54 F HN 0.174 nan 8.300 nan 0.000 0.479 55 E N 0.234 120.484 120.200 0.084 0.000 2.051 55 E HA -0.263 4.072 4.350 -0.025 0.000 0.192 55 E C 2.228 178.826 176.600 -0.004 0.000 0.991 55 E CA 1.358 57.762 56.400 0.006 0.000 0.799 55 E CB -0.177 29.486 29.700 -0.062 0.000 0.748 55 E HN 0.500 nan 8.360 nan 0.000 0.449 56 E N -0.201 119.987 120.200 -0.019 0.000 2.085 56 E HA -0.190 4.144 4.350 -0.025 0.000 0.194 56 E C 1.525 178.129 176.600 0.008 0.000 0.994 56 E CA 1.089 57.480 56.400 -0.016 0.000 0.801 56 E CB -0.138 29.543 29.700 -0.032 0.000 0.743 56 E HN 0.293 nan 8.360 nan 0.000 0.453 57 A N 0.528 123.370 122.820 0.037 0.000 2.252 57 A HA -0.002 4.303 4.320 -0.025 0.000 0.207 57 A C 0.423 178.020 177.584 0.022 0.000 1.194 57 A CA 0.545 52.608 52.037 0.043 0.000 0.809 57 A CB -0.335 18.719 19.000 0.090 0.000 0.814 57 A HN 0.315 nan 8.150 nan 0.000 0.482 58 K N -2.138 118.270 120.400 0.014 0.000 3.016 58 K HA -0.249 4.055 4.320 -0.025 0.000 0.262 58 K C 0.599 177.188 176.600 -0.018 0.000 1.043 58 K CA 1.370 57.655 56.287 -0.002 0.000 0.761 58 K CB -1.765 30.731 32.500 -0.007 0.000 1.230 58 K HN 0.638 nan 8.250 nan 0.000 0.485 59 M N -0.260 119.327 119.600 -0.021 0.000 2.516 59 M HA 0.021 4.486 4.480 -0.025 0.000 0.259 59 M C 0.756 177.004 176.300 -0.087 0.000 1.146 59 M CA 0.309 55.557 55.300 -0.087 0.000 1.122 59 M CB 0.912 33.397 32.600 -0.192 0.000 1.341 59 M HN 0.202 nan 8.290 nan 0.000 0.478 60 V N -2.748 117.152 119.914 -0.024 0.000 3.130 60 V HA 0.609 4.713 4.120 -0.025 0.000 0.310 60 V C -1.332 174.760 176.094 -0.004 0.000 1.158 60 V CA -0.935 61.358 62.300 -0.011 0.000 1.029 60 V CB 2.292 34.137 31.823 0.037 0.000 1.057 60 V HN 0.095 nan 8.190 nan 0.000 0.436 61 E N 0.749 120.943 120.200 -0.010 0.000 2.256 61 E HA 0.673 5.008 4.350 -0.025 0.000 0.267 61 E C -1.505 175.090 176.600 -0.008 0.000 0.892 61 E CA -0.606 55.788 56.400 -0.011 0.000 0.775 61 E CB 2.194 31.886 29.700 -0.012 0.000 1.207 61 E HN 0.912 nan 8.360 nan 0.000 0.420 62 C N 1.758 121.053 119.300 -0.010 0.000 2.435 62 C HA 0.571 5.016 4.460 -0.025 0.000 0.333 62 C C -0.399 174.599 174.990 0.013 0.000 1.202 62 C CA -0.531 58.487 59.018 0.001 0.000 1.830 62 C CB 0.480 28.211 27.740 -0.014 0.000 2.326 62 C HN 0.858 nan 8.230 nan 0.000 0.507 63 E N 1.574 121.792 120.200 0.029 0.000 2.413 63 E HA 0.636 4.971 4.350 -0.025 0.000 0.277 63 E C -1.953 174.682 176.600 0.057 0.000 0.958 63 E CA -0.764 55.658 56.400 0.037 0.000 0.779 63 E CB 1.065 30.781 29.700 0.027 0.000 1.278 63 E HN 0.545 nan 8.360 nan 0.000 0.456 64 L N 1.634 122.890 121.223 0.057 0.000 2.275 64 L HA 0.375 4.700 4.340 -0.025 0.000 0.288 64 L C -0.092 176.812 176.870 0.056 0.000 1.046 64 L CA -0.511 54.368 54.840 0.064 0.000 0.805 64 L CB 1.356 43.452 42.059 0.061 0.000 1.193 64 L HN 0.703 nan 8.230 nan 0.000 0.426 65 E N 3.329 123.568 120.200 0.065 0.000 2.121 65 E HA 0.407 4.742 4.350 -0.025 0.000 0.255 65 E C 0.555 177.177 176.600 0.037 0.000 0.906 65 E CA 0.237 56.670 56.400 0.055 0.000 0.745 65 E CB 0.810 30.557 29.700 0.078 0.000 1.155 65 E HN 0.796 nan 8.360 nan 0.000 0.424 66 G N 5.049 113.865 108.800 0.027 0.000 2.574 66 G HA2 -0.384 3.561 3.960 -0.025 0.000 0.301 66 G HA3 -0.384 3.561 3.960 -0.025 0.000 0.301 66 G C 0.670 175.581 174.900 0.019 0.000 1.166 66 G CA 0.316 45.425 45.100 0.017 0.000 0.971 66 G HN 0.612 nan 8.290 nan 0.000 0.542 67 R N 0.948 121.454 120.500 0.009 0.000 2.427 67 R HA 0.292 4.617 4.340 -0.025 0.000 0.262 67 R C -0.067 176.243 176.300 0.016 0.000 0.943 67 R CA 0.571 56.678 56.100 0.012 0.000 1.081 67 R CB 0.462 30.762 30.300 0.000 0.000 1.166 67 R HN 0.343 nan 8.270 nan 0.000 0.534 68 T N 1.194 115.761 114.554 0.021 0.000 2.756 68 T HA 0.182 4.517 4.350 -0.025 0.000 0.290 68 T C -0.369 174.393 174.700 0.104 0.000 0.985 68 T CA -0.464 61.654 62.100 0.031 0.000 0.955 68 T CB 1.875 70.726 68.868 -0.028 0.000 0.930 68 T HN -0.036 nan 8.240 nan 0.000 0.451 69 K N 4.248 124.725 120.400 0.128 0.000 2.312 69 K HA 0.421 4.725 4.320 -0.025 0.000 0.287 69 K C -0.662 176.050 176.600 0.186 0.000 1.062 69 K CA -0.347 56.027 56.287 0.146 0.000 0.934 69 K CB 0.315 32.906 32.500 0.152 0.000 1.027 69 K HN 0.563 nan 8.250 nan 0.000 0.478 70 I N 5.968 126.622 120.570 0.141 0.000 2.404 70 I HA 0.328 4.482 4.170 -0.025 0.000 0.293 70 I C -0.430 175.708 176.117 0.035 0.000 0.992 70 I CA -0.964 60.391 61.300 0.092 0.000 1.149 70 I CB 1.583 39.625 38.000 0.069 0.000 1.315 70 I HN 0.486 nan 8.210 nan 0.000 0.446 71 I N 6.335 126.907 120.570 0.004 0.000 2.433 71 I HA 0.455 4.609 4.170 -0.025 0.000 0.292 71 I C -0.255 175.847 176.117 -0.024 0.000 1.001 71 I CA -0.469 60.835 61.300 0.005 0.000 1.119 71 I CB 1.605 39.627 38.000 0.036 0.000 1.289 71 I HN 0.582 nan 8.210 nan 0.000 0.438 72 R N 6.241 126.727 120.500 -0.022 0.000 2.686 72 R HA 0.703 5.028 4.340 -0.025 0.000 0.286 72 R C -1.628 174.652 176.300 -0.032 0.000 0.969 72 R CA -0.887 55.191 56.100 -0.037 0.000 0.898 72 R CB 1.416 31.691 30.300 -0.042 0.000 1.183 72 R HN 0.481 nan 8.270 nan 0.000 0.456 73 L N 3.058 124.257 121.223 -0.041 0.000 2.416 73 L HA 0.173 4.498 4.340 -0.025 0.000 0.272 73 L C 0.908 177.752 176.870 -0.043 0.000 1.161 73 L CA -0.177 54.634 54.840 -0.049 0.000 0.845 73 L CB 1.154 43.187 42.059 -0.043 0.000 1.119 73 L HN 0.894 nan 8.230 nan 0.000 0.464 74 T N -2.042 112.484 114.554 -0.047 0.000 2.754 74 T HA 0.057 4.392 4.350 -0.025 0.000 0.286 74 T C 0.836 175.512 174.700 -0.039 0.000 0.997 74 T CA -0.824 61.253 62.100 -0.038 0.000 0.982 74 T CB 0.895 69.741 68.868 -0.036 0.000 1.027 74 T HN 0.505 nan 8.240 nan 0.000 0.529 75 D N -0.083 120.298 120.400 -0.032 0.000 2.133 75 D HA -0.126 4.499 4.640 -0.025 0.000 0.195 75 D C 1.899 178.178 176.300 -0.036 0.000 0.997 75 D CA 1.373 55.356 54.000 -0.029 0.000 0.840 75 D CB -0.183 40.603 40.800 -0.023 0.000 0.947 75 D HN 0.713 nan 8.370 nan 0.000 0.452 76 K N 0.497 120.872 120.400 -0.041 0.000 2.002 76 K HA -0.122 4.183 4.320 -0.025 0.000 0.209 76 K C 2.188 178.743 176.600 -0.075 0.000 1.048 76 K CA 1.653 57.910 56.287 -0.050 0.000 0.930 76 K CB -0.437 32.037 32.500 -0.043 0.000 0.714 76 K HN 0.116 nan 8.250 nan 0.000 0.438 77 G N 0.891 109.635 108.800 -0.092 0.000 2.440 77 G HA2 -0.355 3.590 3.960 -0.025 0.000 0.218 77 G HA3 -0.355 3.590 3.960 -0.025 0.000 0.218 77 G C 1.426 176.252 174.900 -0.124 0.000 1.154 77 G CA 1.127 46.141 45.100 -0.144 0.000 0.767 77 G HN 0.520 nan 8.290 nan 0.000 0.552 78 Q N 0.175 119.936 119.800 -0.065 0.000 2.050 78 Q HA -0.093 4.232 4.340 -0.025 0.000 0.202 78 Q C 2.513 178.478 176.000 -0.058 0.000 0.980 78 Q CA 1.719 57.513 55.803 -0.015 0.000 0.840 78 Q CB -0.148 28.601 28.738 0.019 0.000 0.898 78 Q HN 0.463 nan 8.270 nan 0.000 0.424 79 K N 0.106 120.470 120.400 -0.061 0.000 2.009 79 K HA -0.163 4.142 4.320 -0.025 0.000 0.210 79 K C 2.103 178.638 176.600 -0.108 0.000 1.049 79 K CA 1.770 58.016 56.287 -0.068 0.000 0.929 79 K CB -0.245 32.225 32.500 -0.050 0.000 0.714 79 K HN 0.279 nan 8.250 nan 0.000 0.440 80 I N 0.968 121.467 120.570 -0.118 0.000 2.127 80 I HA -0.336 3.819 4.170 -0.025 0.000 0.241 80 I C 2.523 178.514 176.117 -0.209 0.000 1.075 80 I CA 1.377 62.597 61.300 -0.132 0.000 1.334 80 I CB -0.448 37.475 38.000 -0.128 0.000 1.040 80 I HN 0.203 nan 8.210 nan 0.000 0.405 81 A N 0.011 122.651 122.820 -0.301 0.000 1.908 81 A HA -0.288 4.017 4.320 -0.025 0.000 0.218 81 A C 2.248 179.411 177.584 -0.702 0.000 1.181 81 A CA 1.786 53.509 52.037 -0.522 0.000 0.627 81 A CB -0.696 17.932 19.000 -0.620 0.000 0.818 81 A HN 0.499 nan 8.150 nan 0.000 0.445 82 Q N -0.975 118.485 119.800 -0.566 0.000 2.124 82 Q HA -0.196 4.129 4.340 -0.025 0.000 0.202 82 Q C 2.348 178.206 176.000 -0.237 0.000 0.977 82 Q CA 1.525 57.082 55.803 -0.409 0.000 0.850 82 Q CB -0.143 28.502 28.738 -0.155 0.000 0.901 82 Q HN 0.653 nan 8.270 nan 0.000 0.429 83 Q N 0.131 119.827 119.800 -0.173 0.000 2.123 83 Q HA -0.088 4.237 4.340 -0.025 0.000 0.199 83 Q C 2.136 178.089 176.000 -0.079 0.000 0.966 83 Q CA 0.979 56.727 55.803 -0.091 0.000 0.845 83 Q CB -0.036 28.669 28.738 -0.054 0.000 0.907 83 Q HN 0.484 nan 8.270 nan 0.000 0.439 84 I N 1.007 121.498 120.570 -0.131 0.000 2.226 84 I HA -0.279 3.876 4.170 -0.025 0.000 0.245 84 I C 2.614 178.636 176.117 -0.159 0.000 1.100 84 I CA 1.055 62.274 61.300 -0.135 0.000 1.374 84 I CB -0.299 37.553 38.000 -0.246 0.000 1.057 84 I HN 0.184 nan 8.210 nan 0.000 0.413 85 K N 1.220 121.492 120.400 -0.213 0.000 2.044 85 K HA -0.263 4.041 4.320 -0.025 0.000 0.210 85 K C 2.326 178.903 176.600 -0.037 0.000 1.049 85 K CA 2.351 58.566 56.287 -0.120 0.000 0.927 85 K CB -0.131 32.270 32.500 -0.165 0.000 0.713 85 K HN 0.416 nan 8.250 nan 0.000 0.443 86 S N 0.654 116.330 115.700 -0.040 0.000 2.382 86 S HA -0.154 4.301 4.470 -0.025 0.000 0.228 86 S C 2.080 176.690 174.600 0.017 0.000 1.027 86 S CA 1.300 59.499 58.200 -0.002 0.000 0.991 86 S CB -0.617 62.581 63.200 -0.004 0.000 0.823 86 S HN 0.361 nan 8.310 nan 0.000 0.469 87 I N 1.592 122.178 120.570 0.028 0.000 2.179 87 I HA -0.155 4.000 4.170 -0.025 0.000 0.242 87 I C 2.467 178.626 176.117 0.071 0.000 1.088 87 I CA 1.451 62.799 61.300 0.079 0.000 1.357 87 I CB -0.467 37.641 38.000 0.180 0.000 1.051 87 I HN 0.271 nan 8.210 nan 0.000 0.409 88 I N 0.629 121.214 120.570 0.024 0.000 2.208 88 I HA -0.335 3.820 4.170 -0.025 0.000 0.245 88 I C 2.118 178.253 176.117 0.030 0.000 1.097 88 I CA 1.420 62.729 61.300 0.014 0.000 1.363 88 I CB -0.528 37.453 38.000 -0.031 0.000 1.051 88 I HN 0.263 nan 8.210 nan 0.000 0.413 89 D N 0.967 121.384 120.400 0.029 0.000 2.104 89 D HA -0.156 4.469 4.640 -0.025 0.000 0.194 89 D C 2.235 178.554 176.300 0.031 0.000 0.994 89 D CA 1.463 55.482 54.000 0.032 0.000 0.830 89 D CB -0.265 40.555 40.800 0.033 0.000 0.959 89 D HN 0.334 nan 8.370 nan 0.000 0.452 90 I N 0.127 120.718 120.570 0.034 0.000 2.226 90 I HA -0.212 3.943 4.170 -0.025 0.000 0.245 90 I C 1.491 177.630 176.117 0.037 0.000 1.100 90 I CA 0.154 61.474 61.300 0.033 0.000 1.374 90 I CB -0.189 37.831 38.000 0.035 0.000 1.057 90 I HN 0.047 nan 8.210 nan 0.000 0.413 91 M N 0.000 119.629 119.600 0.049 0.000 2.572 91 M HA 0.000 4.465 4.480 -0.025 0.000 0.227 91 M CA 0.000 55.332 55.300 0.053 0.000 0.988 91 M CB 0.000 32.646 32.600 0.077 0.000 1.302 91 M HN 0.000 nan 8.290 nan 0.000 0.411