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 1onc_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVTcE NQAPVHFVGV DATA SEQUENCE GSc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.420 176.300 0.200 0.000 2.045 2 D CA 0.000 54.046 54.000 0.077 0.000 0.868 2 D CB 0.000 40.846 40.800 0.077 0.000 0.688 3 W N 0.445 121.753 121.300 0.012 0.000 2.335 3 W HA -0.187 4.472 4.660 -0.001 0.000 0.311 3 W C 1.316 177.909 176.519 0.123 0.000 1.213 3 W CA 0.734 58.112 57.345 0.055 0.000 1.274 3 W CB -0.108 29.361 29.460 0.015 0.000 1.148 3 W HN 0.440 nan 8.180 nan 0.000 0.498 4 L N 1.164 122.394 121.223 0.012 0.000 2.042 4 L HA -0.222 4.119 4.340 0.001 0.000 0.210 4 L C 2.538 179.343 176.870 -0.108 0.000 1.076 4 L CA 2.478 57.228 54.840 -0.149 0.000 0.749 4 L CB -0.880 41.151 42.059 -0.047 0.000 0.893 4 L HN -0.158 nan 8.230 nan 0.000 0.432 5 T N -1.168 113.380 114.554 -0.010 0.000 2.857 5 T HA -0.178 4.173 4.350 0.001 0.000 0.266 5 T C 1.573 176.286 174.700 0.022 0.000 1.048 5 T CA 1.408 63.502 62.100 -0.011 0.000 1.139 5 T CB -0.428 68.446 68.868 0.011 0.000 0.874 5 T HN 0.343 nan 8.240 nan 0.000 0.455 6 F N 1.933 121.865 119.950 -0.030 0.000 2.134 6 F HA -0.122 4.403 4.527 -0.003 0.000 0.299 6 F C 2.491 178.270 175.800 -0.035 0.000 1.097 6 F CA 1.297 59.343 58.000 0.077 0.000 1.264 6 F CB -0.275 38.833 39.000 0.180 0.000 1.001 6 F HN 0.111 nan 8.300 nan 0.000 0.479 7 Q N 0.261 119.991 119.800 -0.116 0.000 2.061 7 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 7 Q C 2.243 178.122 176.000 -0.202 0.000 0.984 7 Q CA 1.934 57.560 55.803 -0.295 0.000 0.846 7 Q CB -0.259 28.166 28.738 -0.522 0.000 0.902 7 Q HN 0.418 nan 8.270 nan 0.000 0.421 8 K N 0.592 120.887 120.400 -0.175 0.000 2.097 8 K HA -0.139 4.181 4.320 0.001 0.000 0.206 8 K C 1.855 178.376 176.600 -0.131 0.000 1.049 8 K CA 1.113 57.322 56.287 -0.130 0.000 0.933 8 K CB 0.056 32.476 32.500 -0.133 0.000 0.717 8 K HN 0.101 nan 8.250 nan 0.000 0.442 9 K N -0.831 119.410 120.400 -0.265 0.000 2.323 9 K HA 0.021 4.341 4.320 0.001 0.000 0.197 9 K C 1.142 177.201 176.600 -0.901 0.000 1.043 9 K CA 0.641 56.656 56.287 -0.454 0.000 0.997 9 K CB 0.355 32.480 32.500 -0.625 0.000 0.807 9 K HN 0.241 nan 8.250 nan 0.000 0.497 10 H N -1.053 117.716 119.070 -0.501 0.000 3.398 10 H HA 0.283 4.840 4.556 0.002 0.000 0.260 10 H C -0.161 174.972 175.328 -0.324 0.000 1.189 10 H CA -0.110 55.541 56.048 -0.662 0.000 1.145 10 H CB 1.082 30.182 29.762 -1.102 0.000 1.599 10 H HN -0.026 nan 8.280 nan 0.000 0.615 11 I N 1.318 121.854 120.570 -0.057 0.000 2.404 11 I HA 0.214 4.385 4.170 0.001 0.000 0.293 11 I C 0.133 176.329 176.117 0.132 0.000 0.992 11 I CA -0.355 60.983 61.300 0.063 0.000 1.149 11 I CB 2.427 40.459 38.000 0.053 0.000 1.315 11 I HN -0.112 nan 8.210 nan 0.000 0.446 12 T N 3.552 118.206 114.554 0.168 0.000 2.893 12 T HA 0.321 4.672 4.350 0.001 0.000 0.291 12 T C 0.578 175.392 174.700 0.191 0.000 1.028 12 T CA -0.577 61.594 62.100 0.117 0.000 0.995 12 T CB 1.182 70.058 68.868 0.013 0.000 1.051 12 T HN 0.522 nan 8.240 nan 0.000 0.470 13 N N 1.568 120.349 118.700 0.134 0.000 2.416 13 N HA 0.066 4.807 4.740 0.001 0.000 0.177 13 N C 0.417 176.087 175.510 0.266 0.000 1.036 13 N CA 0.494 53.647 53.050 0.171 0.000 0.901 13 N CB 0.496 39.024 38.487 0.068 0.000 0.976 13 N HN 0.620 nan 8.380 nan 0.000 0.444 14 T N -0.584 114.023 114.554 0.090 0.000 2.876 14 T HA 0.332 4.683 4.350 0.001 0.000 0.289 14 T C 0.854 175.321 174.700 -0.387 0.000 1.014 14 T CA -0.636 61.367 62.100 -0.163 0.000 0.986 14 T CB 1.885 70.659 68.868 -0.155 0.000 1.021 14 T HN -0.115 nan 8.240 nan 0.000 0.458 15 R N 1.494 121.528 120.500 -0.776 0.000 2.115 15 R HA 0.025 4.366 4.340 0.001 0.000 0.226 15 R C -0.108 175.985 176.300 -0.345 0.000 1.100 15 R CA 0.866 56.576 56.100 -0.651 0.000 0.980 15 R CB 0.153 29.999 30.300 -0.755 0.000 0.875 15 R HN 0.637 nan 8.270 nan 0.000 0.445 16 D N 1.773 121.986 120.400 -0.311 0.000 2.631 16 D HA 0.068 4.709 4.640 0.001 0.000 0.227 16 D C -0.449 175.707 176.300 -0.240 0.000 1.146 16 D CA 0.055 53.917 54.000 -0.229 0.000 1.009 16 D CB 0.650 41.339 40.800 -0.186 0.000 1.057 16 D HN -0.133 nan 8.370 nan 0.000 0.509 17 V N 1.396 121.132 119.914 -0.298 0.000 2.599 17 V HA -0.102 4.019 4.120 0.001 0.000 0.300 17 V C 0.987 176.895 176.094 -0.310 0.000 1.034 17 V CA 0.026 62.082 62.300 -0.407 0.000 1.115 17 V CB 0.914 32.326 31.823 -0.686 0.000 0.934 17 V HN 0.264 nan 8.190 nan 0.000 0.485 18 D N 3.475 123.702 120.400 -0.287 0.000 2.558 18 D HA 0.168 4.809 4.640 0.001 0.000 0.221 18 D C 1.037 177.202 176.300 -0.224 0.000 1.143 18 D CA -0.143 53.738 54.000 -0.198 0.000 1.010 18 D CB 0.129 40.839 40.800 -0.151 0.000 1.068 18 D HN 0.636 nan 8.370 nan 0.000 0.511 19 c N 1.531 119.991 118.600 -0.234 0.000 2.376 19 c HA -0.183 4.388 4.570 0.001 0.000 0.275 19 c C 2.033 176.008 174.090 -0.191 0.000 1.200 19 c CA 0.516 56.673 56.329 -0.288 0.000 1.756 19 c CB -0.408 41.968 42.510 -0.224 0.000 2.050 19 c HN 0.581 nan 8.230 nan 0.000 0.460 20 D N 0.316 120.707 120.400 -0.015 0.000 2.263 20 D HA -0.092 4.549 4.640 0.001 0.000 0.208 20 D C 1.911 178.223 176.300 0.020 0.000 0.971 20 D CA 0.973 55.021 54.000 0.080 0.000 0.867 20 D CB -0.511 40.335 40.800 0.078 0.000 0.929 20 D HN 0.523 nan 8.370 nan 0.000 0.492 21 N N 0.419 119.093 118.700 -0.042 0.000 2.240 21 N HA 0.001 4.742 4.740 0.001 0.000 0.187 21 N C 1.795 177.281 175.510 -0.039 0.000 1.042 21 N CA 0.166 53.194 53.050 -0.038 0.000 0.861 21 N CB -0.195 38.259 38.487 -0.055 0.000 1.026 21 N HN 0.136 nan 8.380 nan 0.000 0.441 22 I N 0.839 121.352 120.570 -0.095 0.000 2.226 22 I HA -0.186 3.985 4.170 0.001 0.000 0.245 22 I C 1.830 177.948 176.117 0.001 0.000 1.100 22 I CA 0.980 62.246 61.300 -0.057 0.000 1.374 22 I CB 0.022 37.909 38.000 -0.188 0.000 1.057 22 I HN 0.119 nan 8.210 nan 0.000 0.413 23 M N 0.063 119.552 119.600 -0.184 0.000 2.279 23 M HA -0.106 4.375 4.480 0.001 0.000 0.264 23 M C 2.335 178.671 176.300 0.060 0.000 1.062 23 M CA 1.555 56.726 55.300 -0.215 0.000 1.099 23 M CB -1.418 30.739 32.600 -0.737 0.000 1.394 23 M HN 0.447 nan 8.290 nan 0.000 0.426 24 S N -0.715 115.034 115.700 0.082 0.000 2.593 24 S HA 0.013 4.484 4.470 0.001 0.000 0.217 24 S C 1.015 175.679 174.600 0.106 0.000 0.966 24 S CA 0.055 58.324 58.200 0.115 0.000 0.914 24 S CB -1.000 62.260 63.200 0.099 0.000 0.776 24 S HN 0.549 nan 8.310 nan 0.000 0.523 25 T N -0.039 114.586 114.554 0.118 0.000 2.849 25 T HA 0.329 4.680 4.350 0.001 0.000 0.284 25 T C 0.873 175.622 174.700 0.082 0.000 1.004 25 T CA -0.414 61.739 62.100 0.088 0.000 1.021 25 T CB 0.246 69.163 68.868 0.083 0.000 1.013 25 T HN 0.274 nan 8.240 nan 0.000 0.527 26 N N -0.246 118.480 118.700 0.042 0.000 2.137 26 N HA -0.131 4.610 4.740 0.001 0.000 0.190 26 N C 1.693 177.202 175.510 -0.002 0.000 1.017 26 N CA 0.802 53.876 53.050 0.041 0.000 0.859 26 N CB -0.347 38.148 38.487 0.013 0.000 1.002 26 N HN 0.453 nan 8.380 nan 0.000 0.428 27 L N -0.152 120.973 121.223 -0.162 0.000 2.083 27 L HA -0.095 4.246 4.340 0.001 0.000 0.209 27 L C 1.095 177.577 176.870 -0.647 0.000 1.083 27 L CA 1.748 56.317 54.840 -0.452 0.000 0.752 27 L CB -0.218 41.406 42.059 -0.725 0.000 0.899 27 L HN 0.096 nan 8.230 nan 0.000 0.433 28 F N -1.165 118.691 119.950 -0.158 0.000 2.678 28 F HA 0.151 4.677 4.527 -0.001 0.000 0.291 28 F C 0.680 176.072 175.800 -0.679 0.000 1.123 28 F CA 0.158 57.934 58.000 -0.372 0.000 1.395 28 F CB -0.819 38.030 39.000 -0.250 0.000 1.121 28 F HN 0.384 nan 8.300 nan 0.000 0.592 29 H N -1.962 117.190 119.070 0.137 0.000 2.315 29 H HA -0.277 4.279 4.556 -0.000 0.000 0.324 29 H C 0.548 175.955 175.328 0.131 0.000 0.996 29 H CA -0.527 55.581 56.048 0.101 0.000 1.090 29 H CB -2.855 26.935 29.762 0.047 0.000 1.580 29 H HN 0.305 nan 8.280 nan 0.000 0.374 30 c N -0.947 117.750 118.600 0.162 0.000 4.274 30 c HA -0.268 4.303 4.570 0.001 0.000 0.297 30 c C 1.417 175.643 174.090 0.227 0.000 1.446 30 c CA 1.003 57.476 56.329 0.239 0.000 2.016 30 c CB -2.375 40.253 42.510 0.197 0.000 1.273 30 c HN 1.055 nan 8.230 nan 0.000 0.782 31 K N 0.324 120.789 120.400 0.108 0.000 2.276 31 K HA 0.211 4.532 4.320 0.001 0.000 0.259 31 K C 0.762 177.482 176.600 0.200 0.000 1.001 31 K CA 0.206 56.553 56.287 0.101 0.000 0.927 31 K CB 0.779 33.276 32.500 -0.004 0.000 0.969 31 K HN 0.137 nan 8.250 nan 0.000 0.490 32 D N 0.304 120.792 120.400 0.147 0.000 2.149 32 D HA -0.126 4.515 4.640 0.001 0.000 0.198 32 D C 0.119 176.535 176.300 0.192 0.000 0.990 32 D CA 1.650 55.735 54.000 0.142 0.000 0.839 32 D CB 0.151 40.998 40.800 0.079 0.000 0.948 32 D HN 0.514 nan 8.370 nan 0.000 0.460 33 K N -0.905 119.563 120.400 0.113 0.000 2.575 33 K HA 0.379 4.700 4.320 0.001 0.000 0.279 33 K C -1.987 174.562 176.600 -0.085 0.000 0.969 33 K CA -0.629 55.683 56.287 0.042 0.000 0.868 33 K CB 1.895 34.419 32.500 0.041 0.000 1.457 33 K HN -0.119 nan 8.250 nan 0.000 0.426 34 N N 0.225 118.807 118.700 -0.197 0.000 2.452 34 N HA 0.284 5.025 4.740 0.001 0.000 0.277 34 N C -2.136 173.104 175.510 -0.449 0.000 1.078 34 N CA -0.295 52.503 53.050 -0.420 0.000 0.947 34 N CB 2.277 40.300 38.487 -0.773 0.000 1.655 34 N HN 0.395 nan 8.380 nan 0.000 0.490 35 T N 3.013 117.221 114.554 -0.577 0.000 2.767 35 T HA 0.504 4.855 4.350 0.001 0.000 0.284 35 T C -0.853 173.420 174.700 -0.712 0.000 0.973 35 T CA -0.024 61.744 62.100 -0.554 0.000 0.996 35 T CB -0.032 68.405 68.868 -0.717 0.000 0.927 35 T HN 0.233 nan 8.240 nan 0.000 0.456 36 F N 2.224 121.979 119.950 -0.325 0.000 2.480 36 F HA 0.598 5.128 4.527 0.005 0.000 0.329 36 F C 0.220 175.929 175.800 -0.151 0.000 1.091 36 F CA -1.354 56.492 58.000 -0.256 0.000 0.972 36 F CB 1.094 39.966 39.000 -0.213 0.000 1.150 36 F HN 0.356 nan 8.300 nan 0.000 0.467 37 I N 3.241 123.846 120.570 0.059 0.000 2.330 37 I HA 0.132 4.303 4.170 0.001 0.000 0.289 37 I C -1.040 175.243 176.117 0.277 0.000 1.001 37 I CA -0.844 60.527 61.300 0.118 0.000 1.193 37 I CB 0.822 38.799 38.000 -0.039 0.000 1.345 37 I HN 0.471 nan 8.210 nan 0.000 0.461 38 Y N 7.651 128.091 120.300 0.234 0.000 2.600 38 Y HA 0.545 5.095 4.550 0.000 0.000 0.351 38 Y C 0.083 176.174 175.900 0.317 0.000 1.042 38 Y CA -0.068 58.158 58.100 0.209 0.000 1.333 38 Y CB 0.255 38.801 38.460 0.143 0.000 1.172 38 Y HN 0.620 nan 8.280 nan 0.000 0.517 39 S N 5.537 121.225 115.700 -0.020 0.000 2.595 39 S HA 0.534 5.005 4.470 0.001 0.000 0.270 39 S C -1.257 173.375 174.600 0.052 0.000 1.145 39 S CA -1.085 57.125 58.200 0.017 0.000 0.825 39 S CB 0.923 64.353 63.200 0.384 0.000 1.107 39 S HN 0.710 nan 8.310 nan 0.000 0.461 40 R N 1.571 122.110 120.500 0.065 0.000 2.641 40 R HA 0.265 4.606 4.340 0.001 0.000 0.269 40 R C -1.611 174.812 176.300 0.206 0.000 1.074 40 R CA -1.494 54.666 56.100 0.101 0.000 1.133 40 R CB 0.182 30.535 30.300 0.087 0.000 1.029 40 R HN 0.485 nan 8.270 nan 0.000 0.488 41 P HA -0.182 nan 4.420 nan 0.000 0.219 41 P C 0.639 178.190 177.300 0.417 0.000 1.150 41 P CA 1.212 64.538 63.100 0.378 0.000 0.814 41 P CB 0.134 32.047 31.700 0.355 0.000 0.787 42 E N 0.484 120.848 120.200 0.273 0.000 2.038 42 E HA -0.151 4.200 4.350 0.001 0.000 0.195 42 E C -0.712 175.988 176.600 0.167 0.000 1.000 42 E CA 1.634 58.143 56.400 0.181 0.000 0.803 42 E CB -2.791 26.984 29.700 0.124 0.000 0.750 42 E HN 0.322 nan 8.360 nan 0.000 0.448 43 P HA -0.073 nan 4.420 nan 0.000 0.219 43 P C 1.859 179.381 177.300 0.371 0.000 1.146 43 P CA 0.861 64.123 63.100 0.271 0.000 0.808 43 P CB 0.004 31.886 31.700 0.303 0.000 0.779 44 V N 0.054 120.185 119.914 0.360 0.000 2.302 44 V HA -0.166 3.955 4.120 0.001 0.000 0.243 44 V C 2.489 178.635 176.094 0.087 0.000 1.036 44 V CA 1.549 64.023 62.300 0.291 0.000 1.020 44 V CB -0.909 31.190 31.823 0.459 0.000 0.657 44 V HN 0.084 nan 8.190 nan 0.000 0.453 45 K N 0.367 120.748 120.400 -0.031 0.000 2.103 45 K HA -0.187 4.134 4.320 0.001 0.000 0.207 45 K C 2.147 178.592 176.600 -0.259 0.000 1.048 45 K CA 1.525 57.545 56.287 -0.445 0.000 0.930 45 K CB -0.332 31.806 32.500 -0.603 0.000 0.716 45 K HN 0.433 nan 8.250 nan 0.000 0.444 46 A N 1.177 123.939 122.820 -0.096 0.000 2.076 46 A HA -0.154 4.167 4.320 0.001 0.000 0.220 46 A C 1.928 179.472 177.584 -0.066 0.000 1.160 46 A CA 1.295 53.294 52.037 -0.063 0.000 0.653 46 A CB -0.592 18.408 19.000 0.000 0.000 0.801 46 A HN 0.347 nan 8.150 nan 0.000 0.455 47 I N -0.917 119.617 120.570 -0.061 0.000 2.264 47 I HA -0.319 3.852 4.170 0.001 0.000 0.248 47 I C 1.741 177.789 176.117 -0.115 0.000 1.111 47 I CA 1.128 62.380 61.300 -0.080 0.000 1.382 47 I CB -0.299 37.631 38.000 -0.117 0.000 1.060 47 I HN 0.364 nan 8.210 nan 0.000 0.418 48 c N 0.168 118.675 118.600 -0.154 0.000 2.791 48 c HA 0.118 4.688 4.570 0.001 0.000 0.270 48 c C 1.299 175.304 174.090 -0.140 0.000 1.257 48 c CA -0.815 55.418 56.329 -0.159 0.000 1.699 48 c CB -1.476 40.904 42.510 -0.217 0.000 1.904 48 c HN 0.245 nan 8.230 nan 0.000 0.603 49 K N 1.062 121.386 120.400 -0.126 0.000 2.511 49 K HA 0.306 4.627 4.320 0.001 0.000 0.280 49 K C 1.329 177.880 176.600 -0.082 0.000 1.008 49 K CA 1.373 57.597 56.287 -0.104 0.000 1.050 49 K CB -0.083 32.368 32.500 -0.082 0.000 0.889 49 K HN 0.484 nan 8.250 nan 0.000 0.484 50 G N 3.656 112.411 108.800 -0.076 0.000 2.179 50 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 50 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 50 G C 0.158 175.022 174.900 -0.059 0.000 0.977 50 G CA 0.252 45.316 45.100 -0.060 0.000 0.641 50 G HN 0.595 nan 8.290 nan 0.000 0.533 51 I N 2.071 122.599 120.570 -0.071 0.000 2.312 51 I HA 0.252 4.423 4.170 0.001 0.000 0.291 51 I C 1.409 177.489 176.117 -0.062 0.000 1.031 51 I CA -0.979 60.282 61.300 -0.064 0.000 1.293 51 I CB 0.688 38.644 38.000 -0.073 0.000 1.403 51 I HN -0.086 nan 8.210 nan 0.000 0.484 52 I N 4.573 125.115 120.570 -0.047 0.000 3.025 52 I HA 0.153 4.324 4.170 0.001 0.000 0.236 52 I C 1.517 177.615 176.117 -0.033 0.000 1.063 52 I CA 0.562 61.838 61.300 -0.040 0.000 1.476 52 I CB -1.015 36.966 38.000 -0.032 0.000 1.331 52 I HN 0.487 nan 8.210 nan 0.000 0.457 53 A N 1.086 123.891 122.820 -0.026 0.000 2.445 53 A HA 0.229 4.550 4.320 0.001 0.000 0.242 53 A C 0.595 178.167 177.584 -0.019 0.000 1.075 53 A CA -0.038 51.989 52.037 -0.018 0.000 0.777 53 A CB -0.157 18.835 19.000 -0.014 0.000 1.013 53 A HN 0.376 nan 8.150 nan 0.000 0.493 54 S N 1.168 116.863 115.700 -0.010 0.000 2.702 54 S HA 0.175 4.646 4.470 0.001 0.000 0.314 54 S C 0.137 174.731 174.600 -0.010 0.000 1.244 54 S CA 0.700 58.898 58.200 -0.004 0.000 1.058 54 S CB -0.177 63.033 63.200 0.018 0.000 0.783 54 S HN 0.639 nan 8.310 nan 0.000 0.503 55 K N 2.946 123.335 120.400 -0.019 0.000 2.557 55 K HA 0.180 4.501 4.320 0.001 0.000 0.257 55 K C -1.345 175.234 176.600 -0.034 0.000 0.933 55 K CA -0.505 55.767 56.287 -0.025 0.000 0.820 55 K CB 1.202 33.681 32.500 -0.034 0.000 1.330 55 K HN 0.646 nan 8.250 nan 0.000 0.432 56 N N 1.908 120.589 118.700 -0.032 0.000 2.488 56 N HA 0.301 5.042 4.740 0.001 0.000 0.274 56 N C -1.183 174.292 175.510 -0.058 0.000 1.111 56 N CA -0.511 52.513 53.050 -0.043 0.000 0.974 56 N CB 1.512 39.977 38.487 -0.037 0.000 1.089 56 N HN 0.075 nan 8.380 nan 0.000 0.465 57 V N 2.765 122.632 119.914 -0.078 0.000 2.709 57 V HA 0.311 4.432 4.120 0.001 0.000 0.308 57 V C -0.541 175.480 176.094 -0.122 0.000 1.062 57 V CA -0.837 61.408 62.300 -0.091 0.000 0.901 57 V CB 1.995 33.758 31.823 -0.099 0.000 1.003 57 V HN 0.445 nan 8.190 nan 0.000 0.425 58 L N 4.650 125.805 121.223 -0.113 0.000 2.276 58 L HA 0.612 4.952 4.340 0.001 0.000 0.286 58 L C 0.865 177.633 176.870 -0.171 0.000 1.061 58 L CA 0.453 55.210 54.840 -0.138 0.000 0.807 58 L CB 1.631 43.638 42.059 -0.087 0.000 1.177 58 L HN 0.949 nan 8.230 nan 0.000 0.429 59 T N 0.334 114.720 114.554 -0.280 0.000 2.937 59 T HA 0.075 4.426 4.350 0.001 0.000 0.316 59 T C 1.313 175.955 174.700 -0.096 0.000 1.079 59 T CA 0.143 62.105 62.100 -0.230 0.000 1.131 59 T CB 0.364 69.018 68.868 -0.355 0.000 1.000 59 T HN 0.844 nan 8.240 nan 0.000 0.549 60 T N 0.109 114.633 114.554 -0.049 0.000 2.937 60 T HA 0.123 4.474 4.350 0.001 0.000 0.260 60 T C 1.023 175.702 174.700 -0.035 0.000 1.051 60 T CA 0.199 62.276 62.100 -0.039 0.000 1.141 60 T CB -0.104 68.742 68.868 -0.037 0.000 0.879 60 T HN 0.536 nan 8.240 nan 0.000 0.459 61 S N 0.949 116.634 115.700 -0.025 0.000 2.713 61 S HA 0.441 4.912 4.470 0.001 0.000 0.283 61 S C -0.231 174.342 174.600 -0.046 0.000 1.161 61 S CA -0.884 57.259 58.200 -0.095 0.000 0.999 61 S CB 1.341 64.403 63.200 -0.232 0.000 1.039 61 S HN 0.427 nan 8.310 nan 0.000 0.548 62 E N 0.123 120.245 120.200 -0.131 0.000 2.242 62 E HA 0.494 4.844 4.350 0.001 0.000 0.275 62 E C -1.372 175.136 176.600 -0.154 0.000 1.002 62 E CA -0.217 56.174 56.400 -0.015 0.000 0.841 62 E CB 1.029 30.707 29.700 -0.038 0.000 1.109 62 E HN 0.338 nan 8.360 nan 0.000 0.394 63 F N 0.269 120.267 119.950 0.079 0.000 2.603 63 F HA 0.303 4.832 4.527 0.003 0.000 0.317 63 F C -0.518 175.356 175.800 0.122 0.000 1.066 63 F CA -0.927 57.158 58.000 0.142 0.000 0.941 63 F CB 0.945 40.202 39.000 0.429 0.000 1.291 63 F HN 0.343 nan 8.300 nan 0.000 0.472 64 Y N 2.833 123.384 120.300 0.418 0.000 2.393 64 Y HA 0.474 5.025 4.550 0.001 0.000 0.338 64 Y C -0.155 175.943 175.900 0.330 0.000 1.029 64 Y CA -0.201 58.100 58.100 0.335 0.000 1.239 64 Y CB 0.345 39.055 38.460 0.415 0.000 1.170 64 Y HN 0.181 nan 8.280 nan 0.000 0.515 65 L N 2.661 124.121 121.223 0.395 0.000 2.346 65 L HA 0.612 4.953 4.340 0.001 0.000 0.274 65 L C -0.307 176.675 176.870 0.187 0.000 1.007 65 L CA -0.682 54.311 54.840 0.256 0.000 0.818 65 L CB 1.905 44.094 42.059 0.217 0.000 1.284 65 L HN 0.424 nan 8.230 nan 0.000 0.424 66 S N 1.079 116.861 115.700 0.137 0.000 2.756 66 S HA 0.352 4.823 4.470 0.001 0.000 0.303 66 S C -1.193 173.464 174.600 0.095 0.000 1.135 66 S CA -0.779 57.466 58.200 0.075 0.000 1.066 66 S CB 1.145 64.351 63.200 0.010 0.000 1.008 66 S HN 0.458 nan 8.310 nan 0.000 0.482 67 D N 1.518 121.951 120.400 0.055 0.000 2.163 67 D HA 0.330 4.971 4.640 0.001 0.000 0.248 67 D C -0.723 175.592 176.300 0.025 0.000 1.035 67 D CA -0.213 53.809 54.000 0.036 0.000 0.872 67 D CB 1.740 42.558 40.800 0.030 0.000 1.183 67 D HN 0.407 nan 8.370 nan 0.000 0.445 68 c N 3.048 121.650 118.600 0.003 0.000 2.251 68 c HA 0.351 4.921 4.570 0.001 0.000 0.323 68 c C 0.004 174.157 174.090 0.105 0.000 1.241 68 c CA -0.931 55.380 56.329 -0.031 0.000 1.601 68 c CB -0.760 41.587 42.510 -0.271 0.000 2.251 68 c HN 0.377 nan 8.230 nan 0.000 0.488 69 N N 1.933 120.758 118.700 0.208 0.000 2.372 69 N HA 0.341 5.081 4.740 0.001 0.000 0.291 69 N C -0.369 175.273 175.510 0.221 0.000 1.024 69 N CA -0.362 52.809 53.050 0.202 0.000 0.873 69 N CB 2.088 40.632 38.487 0.094 0.000 1.206 69 N HN 0.437 nan 8.380 nan 0.000 0.486 70 V N 1.903 121.875 119.914 0.095 0.000 2.843 70 V HA 0.133 4.254 4.120 0.001 0.000 0.305 70 V C 1.082 177.084 176.094 -0.154 0.000 1.065 70 V CA 0.244 62.373 62.300 -0.285 0.000 1.116 70 V CB 0.753 32.386 31.823 -0.317 0.000 0.968 70 V HN 0.931 nan 8.190 nan 0.000 0.487 71 T N 2.152 116.580 114.554 -0.211 0.000 2.920 71 T HA 0.232 4.582 4.350 0.001 0.000 0.292 71 T C 1.340 175.975 174.700 -0.107 0.000 1.093 71 T CA 0.220 62.252 62.100 -0.114 0.000 0.944 71 T CB 0.666 69.475 68.868 -0.098 0.000 1.605 71 T HN 0.932 nan 8.240 nan 0.000 0.590 72 S N -0.876 114.779 115.700 -0.075 0.000 2.522 72 S HA 0.100 4.571 4.470 0.001 0.000 0.227 72 S C 0.707 175.266 174.600 -0.069 0.000 0.986 72 S CA -0.406 57.758 58.200 -0.059 0.000 0.929 72 S CB -0.528 62.649 63.200 -0.038 0.000 0.769 72 S HN 0.622 nan 8.310 nan 0.000 0.529 73 R N 2.306 122.752 120.500 -0.090 0.000 2.207 73 R HA 0.442 4.782 4.340 0.001 0.000 0.334 73 R C -3.027 173.195 176.300 -0.131 0.000 1.013 73 R CA -2.324 53.723 56.100 -0.087 0.000 0.858 73 R CB 0.418 30.674 30.300 -0.074 0.000 1.094 73 R HN 0.180 nan 8.270 nan 0.000 0.457 74 P HA -0.141 nan 4.420 nan 0.000 0.264 74 P C 0.093 177.316 177.300 -0.129 0.000 1.183 74 P CA 0.031 63.066 63.100 -0.108 0.000 0.763 74 P CB 0.424 32.096 31.700 -0.048 0.000 0.807 75 c N 1.675 120.158 118.600 -0.196 0.000 4.358 75 c HA -0.134 4.437 4.570 0.001 0.000 0.287 75 c C 0.081 174.065 174.090 -0.177 0.000 1.414 75 c CA 0.981 57.234 56.329 -0.126 0.000 1.949 75 c CB -2.094 40.457 42.510 0.067 0.000 1.274 75 c HN 0.516 nan 8.230 nan 0.000 0.793 76 K N 0.157 120.301 120.400 -0.426 0.000 2.426 76 K HA 0.666 4.987 4.320 0.001 0.000 0.254 76 K C -0.819 175.499 176.600 -0.471 0.000 0.936 76 K CA -0.200 55.945 56.287 -0.236 0.000 0.801 76 K CB 1.600 34.028 32.500 -0.121 0.000 1.139 76 K HN 0.405 nan 8.250 nan 0.000 0.424 77 Y N 0.247 120.528 120.300 -0.031 0.000 2.630 77 Y HA 0.446 4.996 4.550 -0.000 0.000 0.337 77 Y C 0.243 176.121 175.900 -0.037 0.000 1.051 77 Y CA -0.949 57.130 58.100 -0.035 0.000 1.121 77 Y CB 1.869 40.298 38.460 -0.051 0.000 1.299 77 Y HN 0.188 nan 8.280 nan 0.000 0.498 78 K N 1.560 122.048 120.400 0.147 0.000 2.244 78 K HA 0.454 4.775 4.320 0.001 0.000 0.260 78 K C -1.602 175.037 176.600 0.064 0.000 0.951 78 K CA -0.938 55.391 56.287 0.070 0.000 0.826 78 K CB 1.877 34.400 32.500 0.038 0.000 1.108 78 K HN 0.476 nan 8.250 nan 0.000 0.433 79 L N 3.775 125.009 121.223 0.020 0.000 2.281 79 L HA 0.294 4.635 4.340 0.001 0.000 0.285 79 L C -0.675 176.195 176.870 0.000 0.000 1.074 79 L CA 0.317 55.150 54.840 -0.012 0.000 0.817 79 L CB 0.475 42.500 42.059 -0.057 0.000 1.168 79 L HN 0.474 nan 8.230 nan 0.000 0.434 80 K N 5.106 125.514 120.400 0.013 0.000 2.413 80 K HA 0.478 4.799 4.320 0.001 0.000 0.257 80 K C -1.105 175.516 176.600 0.035 0.000 0.946 80 K CA -0.627 55.676 56.287 0.026 0.000 0.823 80 K CB 0.982 33.506 32.500 0.039 0.000 1.109 80 K HN 0.597 nan 8.250 nan 0.000 0.427 81 K N 1.993 122.415 120.400 0.038 0.000 2.138 81 K HA 0.379 4.700 4.320 0.001 0.000 0.263 81 K C -0.828 175.831 176.600 0.098 0.000 0.965 81 K CA -0.654 55.672 56.287 0.064 0.000 0.868 81 K CB 1.786 34.306 32.500 0.034 0.000 1.083 81 K HN 0.835 nan 8.250 nan 0.000 0.443 82 S N -0.339 115.449 115.700 0.147 0.000 2.643 82 S HA 0.472 4.943 4.470 0.001 0.000 0.270 82 S C -0.976 173.747 174.600 0.205 0.000 1.166 82 S CA -0.971 57.321 58.200 0.153 0.000 0.815 82 S CB 1.599 64.875 63.200 0.127 0.000 1.139 82 S HN 0.561 nan 8.310 nan 0.000 0.472 83 T N -0.002 114.646 114.554 0.156 0.000 2.840 83 T HA 0.808 5.158 4.350 0.001 0.000 0.287 83 T C -0.855 173.920 174.700 0.125 0.000 0.991 83 T CA -0.498 61.672 62.100 0.117 0.000 0.964 83 T CB 0.972 69.843 68.868 0.004 0.000 0.954 83 T HN 0.738 nan 8.240 nan 0.000 0.438 84 N N 1.460 120.272 118.700 0.186 0.000 3.227 84 N HA 0.352 5.092 4.740 0.001 0.000 0.241 84 N C -1.524 174.150 175.510 0.274 0.000 1.480 84 N CA -0.720 52.443 53.050 0.189 0.000 0.886 84 N CB 2.158 40.760 38.487 0.191 0.000 1.406 84 N HN 0.642 nan 8.380 nan 0.000 0.514 85 K N 0.170 120.686 120.400 0.194 0.000 2.098 85 K HA 0.562 4.883 4.320 0.001 0.000 0.257 85 K C -0.636 176.085 176.600 0.200 0.000 0.999 85 K CA -0.389 55.980 56.287 0.138 0.000 0.924 85 K CB 0.823 33.343 32.500 0.035 0.000 1.028 85 K HN 0.441 nan 8.250 nan 0.000 0.466 86 F N -1.968 118.019 119.950 0.062 0.000 2.643 86 F HA 0.535 5.060 4.527 -0.003 0.000 0.314 86 F C -1.084 174.616 175.800 -0.166 0.000 1.096 86 F CA -1.469 56.498 58.000 -0.055 0.000 0.953 86 F CB 0.586 39.592 39.000 0.010 0.000 1.345 86 F HN 0.435 nan 8.300 nan 0.000 0.468 87 c N 3.495 122.059 118.600 -0.061 0.000 2.329 87 c HA 0.936 5.507 4.570 0.001 0.000 0.329 87 c C -0.344 173.635 174.090 -0.186 0.000 1.275 87 c CA -0.161 56.081 56.329 -0.145 0.000 1.726 87 c CB 0.084 42.516 42.510 -0.130 0.000 2.291 87 c HN 1.008 nan 8.230 nan 0.000 0.514 88 V N 3.592 123.446 119.914 -0.101 0.000 3.040 88 V HA 0.707 4.828 4.120 0.001 0.000 0.312 88 V C -0.144 175.916 176.094 -0.057 0.000 1.115 88 V CA -0.301 61.966 62.300 -0.056 0.000 0.998 88 V CB 1.580 33.401 31.823 -0.003 0.000 1.042 88 V HN 0.765 nan 8.190 nan 0.000 0.433 89 T N 2.220 116.768 114.554 -0.010 0.000 2.743 89 T HA 0.456 4.806 4.350 0.001 0.000 0.293 89 T C -0.259 174.405 174.700 -0.061 0.000 0.945 89 T CA -0.006 62.097 62.100 0.006 0.000 1.030 89 T CB 0.455 69.393 68.868 0.118 0.000 0.912 89 T HN 0.937 nan 8.240 nan 0.000 0.483 90 c N 3.520 122.076 118.600 -0.074 0.000 2.358 90 c HA 0.695 5.266 4.570 0.001 0.000 0.342 90 c C 0.436 174.481 174.090 -0.075 0.000 1.234 90 c CA -0.643 55.620 56.329 -0.110 0.000 1.969 90 c CB 0.263 42.706 42.510 -0.112 0.000 2.346 90 c HN 0.934 nan 8.230 nan 0.000 0.525 91 E N 2.282 122.430 120.200 -0.087 0.000 2.311 91 E HA 0.208 4.559 4.350 0.001 0.000 0.281 91 E C -0.507 176.051 176.600 -0.071 0.000 0.905 91 E CA -0.339 56.027 56.400 -0.058 0.000 0.778 91 E CB 0.656 30.339 29.700 -0.029 0.000 1.240 91 E HN 0.681 nan 8.360 nan 0.000 0.410 92 N N 3.995 122.658 118.700 -0.061 0.000 2.725 92 N HA -0.258 4.482 4.740 0.001 0.000 0.251 92 N C -0.671 174.779 175.510 -0.100 0.000 1.031 92 N CA 1.896 54.908 53.050 -0.064 0.000 0.720 92 N CB -0.913 37.549 38.487 -0.043 0.000 0.930 92 N HN 0.807 nan 8.380 nan 0.000 0.543 93 Q N -4.699 115.029 119.800 -0.120 0.000 2.460 93 Q HA -0.229 4.112 4.340 0.001 0.000 0.248 93 Q C -0.367 175.476 176.000 -0.261 0.000 0.847 93 Q CA 1.363 57.066 55.803 -0.165 0.000 1.214 93 Q CB -1.910 26.742 28.738 -0.143 0.000 1.523 93 Q HN 0.756 nan 8.270 nan 0.000 0.602 94 A N -0.172 122.483 122.820 -0.275 0.000 2.572 94 A HA 0.749 5.070 4.320 0.001 0.000 0.295 94 A C -2.878 174.510 177.584 -0.328 0.000 1.072 94 A CA -1.501 50.270 52.037 -0.444 0.000 0.691 94 A CB 1.577 20.281 19.000 -0.494 0.000 1.291 94 A HN -0.118 nan 8.150 nan 0.000 0.404 95 P HA 0.291 nan 4.420 nan 0.000 0.276 95 P C 0.709 177.770 177.300 -0.399 0.000 1.235 95 P CA 0.063 62.847 63.100 -0.527 0.000 0.772 95 P CB 0.941 32.049 31.700 -0.986 0.000 0.871 96 V N -0.314 119.449 119.914 -0.251 0.000 3.562 96 V HA 0.374 4.495 4.120 0.001 0.000 0.270 96 V C 0.148 176.135 176.094 -0.178 0.000 1.418 96 V CA 0.671 62.889 62.300 -0.137 0.000 1.033 96 V CB -0.480 31.252 31.823 -0.152 0.000 0.820 96 V HN 0.450 nan 8.190 nan 0.000 0.441 97 H N -0.412 118.779 119.070 0.202 0.000 3.046 97 H HA 0.466 5.028 4.556 0.010 0.000 0.363 97 H C -1.908 173.629 175.328 0.347 0.000 1.203 97 H CA -0.823 55.416 56.048 0.319 0.000 1.169 97 H CB 2.285 32.145 29.762 0.163 0.000 1.851 97 H HN 0.253 nan 8.280 nan 0.000 0.546 98 F N 2.709 122.842 119.950 0.305 0.000 2.411 98 F HA 0.222 4.751 4.527 0.003 0.000 0.355 98 F C 0.434 176.266 175.800 0.053 0.000 1.117 98 F CA -0.175 57.846 58.000 0.034 0.000 1.139 98 F CB 0.605 39.173 39.000 -0.720 0.000 1.120 98 F HN 0.249 nan 8.300 nan 0.000 0.493 99 V N 4.503 124.209 119.914 -0.347 0.000 2.391 99 V HA 0.425 4.546 4.120 0.001 0.000 0.237 99 V C 1.116 177.120 176.094 -0.148 0.000 1.046 99 V CA 0.959 63.158 62.300 -0.169 0.000 1.053 99 V CB -0.558 31.187 31.823 -0.130 0.000 0.704 99 V HN 0.945 nan 8.190 nan 0.000 0.475 100 G N -1.201 107.377 108.800 -0.370 0.000 2.451 100 G HA2 0.486 4.446 3.960 0.001 0.000 0.292 100 G HA3 0.486 4.446 3.960 0.001 0.000 0.292 100 G C -1.986 172.896 174.900 -0.030 0.000 1.427 100 G CA -0.389 44.681 45.100 -0.050 0.000 0.792 100 G HN -0.010 nan 8.290 nan 0.000 0.498 101 V N 0.648 120.668 119.914 0.176 0.000 2.539 101 V HA 0.648 4.769 4.120 0.001 0.000 0.292 101 V C 1.567 177.743 176.094 0.136 0.000 1.045 101 V CA 1.376 63.811 62.300 0.224 0.000 0.945 101 V CB 0.788 32.767 31.823 0.260 0.000 0.993 101 V HN 2.442 nan 8.190 nan 0.000 0.464 102 G N 3.688 112.568 108.800 0.133 0.000 2.328 102 G HA2 -0.257 3.704 3.960 0.001 0.000 0.256 102 G HA3 -0.257 3.704 3.960 0.001 0.000 0.256 102 G C 0.355 175.280 174.900 0.043 0.000 1.014 102 G CA 0.680 45.831 45.100 0.084 0.000 0.620 102 G HN 1.292 nan 8.290 nan 0.000 0.530 103 S N -2.052 113.664 115.700 0.027 0.000 2.587 103 S HA 0.605 5.076 4.470 0.001 0.000 0.269 103 S C -0.117 174.472 174.600 -0.018 0.000 1.154 103 S CA 0.166 58.366 58.200 0.001 0.000 0.824 103 S CB 0.940 64.146 63.200 0.009 0.000 1.118 103 S HN 0.937 nan 8.310 nan 0.000 0.462 104 c N 0.000 118.583 118.600 -0.028 0.000 2.653 104 c HA 0.000 4.571 4.570 0.001 0.000 0.325 104 c CA 0.000 56.307 56.329 -0.037 0.000 1.963 104 c CB 0.000 42.484 42.510 -0.044 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568