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 1t6q_1_A DATA FIRST_RESID 7 DATA SEQUENCE GVYDPAQARI EAESVKAVQE KMAGNDDPHF QTRATVIKEQ RAELAKHHVS DATA SEQUENCE VLWSDYFKPP HFEKYPELHQ LVNDTLKAMS AAKGSKDPAT GQKALDYIAQ DATA SEQUENCE IDKIFWETKK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.777 174.900 -0.205 0.000 0.946 7 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 8 V N 1.270 120.927 119.914 -0.428 0.000 2.347 8 V HA 0.602 4.722 4.120 -0.000 0.000 0.280 8 V C -0.903 174.838 176.094 -0.588 0.000 1.021 8 V CA -0.432 61.675 62.300 -0.321 0.000 0.847 8 V CB 0.217 31.936 31.823 -0.173 0.000 0.990 8 V HN 0.603 nan 8.190 nan 0.000 0.444 9 Y N 2.246 122.527 120.300 -0.031 0.000 2.536 9 Y HA 0.758 5.308 4.550 -0.000 0.000 0.347 9 Y C -0.099 175.612 175.900 -0.315 0.000 1.000 9 Y CA -0.935 57.071 58.100 -0.156 0.000 1.051 9 Y CB 2.259 40.624 38.460 -0.158 0.000 1.259 9 Y HN 0.523 nan 8.280 nan 0.000 0.468 10 D N 1.405 121.570 120.400 -0.393 0.000 2.795 10 D HA 0.220 4.860 4.640 -0.000 0.000 0.206 10 D C -2.604 173.353 176.300 -0.572 0.000 1.278 10 D CA -1.622 52.024 54.000 -0.591 0.000 0.839 10 D CB 2.731 43.420 40.800 -0.184 0.000 1.700 10 D HN 0.153 nan 8.370 nan 0.000 0.549 11 P HA 0.096 nan 4.420 nan 0.000 0.239 11 P C 0.909 178.096 177.300 -0.189 0.000 1.184 11 P CA 0.467 63.330 63.100 -0.396 0.000 0.760 11 P CB 0.334 31.814 31.700 -0.366 0.000 0.884 12 A N -0.112 122.616 122.820 -0.154 0.000 1.972 12 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 12 A C 2.178 179.691 177.584 -0.120 0.000 1.169 12 A CA 1.352 53.341 52.037 -0.080 0.000 0.635 12 A CB -0.900 18.077 19.000 -0.039 0.000 0.810 12 A HN 0.207 nan 8.150 nan 0.000 0.446 13 Q N -0.722 118.944 119.800 -0.224 0.000 2.084 13 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 13 Q C 2.437 178.296 176.000 -0.235 0.000 0.978 13 Q CA 1.399 56.982 55.803 -0.368 0.000 0.844 13 Q CB -0.339 27.931 28.738 -0.779 0.000 0.898 13 Q HN 0.697 nan 8.270 nan 0.000 0.426 14 A N 1.131 123.876 122.820 -0.124 0.000 1.897 14 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 14 A C 2.043 179.652 177.584 0.041 0.000 1.181 14 A CA 1.126 53.196 52.037 0.055 0.000 0.620 14 A CB -0.415 18.619 19.000 0.056 0.000 0.821 14 A HN 0.180 nan 8.150 nan 0.000 0.443 15 R N -0.282 120.219 120.500 0.001 0.000 2.073 15 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 15 R C 1.933 178.243 176.300 0.017 0.000 1.134 15 R CA 1.746 57.854 56.100 0.014 0.000 0.952 15 R CB -0.390 29.914 30.300 0.006 0.000 0.850 15 R HN 0.548 nan 8.270 nan 0.000 0.433 16 I N 0.980 121.552 120.570 0.004 0.000 2.226 16 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 16 I C 2.162 178.298 176.117 0.032 0.000 1.100 16 I CA 1.181 62.488 61.300 0.011 0.000 1.374 16 I CB -0.208 37.790 38.000 -0.005 0.000 1.057 16 I HN 0.179 nan 8.210 nan 0.000 0.413 17 E N 0.835 121.069 120.200 0.056 0.000 2.107 17 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 17 E C 2.326 178.960 176.600 0.056 0.000 0.982 17 E CA 1.315 57.759 56.400 0.074 0.000 0.809 17 E CB -0.237 29.543 29.700 0.134 0.000 0.756 17 E HN 0.499 nan 8.360 nan 0.000 0.459 18 A N 1.244 124.097 122.820 0.055 0.000 1.968 18 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 18 A C 2.005 179.610 177.584 0.036 0.000 1.169 18 A CA 1.167 53.232 52.037 0.047 0.000 0.638 18 A CB -0.316 18.715 19.000 0.052 0.000 0.812 18 A HN 0.159 nan 8.150 nan 0.000 0.446 19 E N -0.142 120.077 120.200 0.031 0.000 2.150 19 E HA -0.086 4.263 4.350 -0.000 0.000 0.193 19 E C 2.160 178.775 176.600 0.025 0.000 0.985 19 E CA 1.117 57.532 56.400 0.025 0.000 0.814 19 E CB -0.051 29.661 29.700 0.020 0.000 0.752 19 E HN 0.571 nan 8.360 nan 0.000 0.466 20 S N 0.156 115.871 115.700 0.027 0.000 2.383 20 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 20 S C 2.126 176.738 174.600 0.020 0.000 1.026 20 S CA 0.632 58.847 58.200 0.024 0.000 0.981 20 S CB 0.009 63.224 63.200 0.024 0.000 0.818 20 S HN 0.063 nan 8.310 nan 0.000 0.472 21 V N 2.006 121.933 119.914 0.021 0.000 2.307 21 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 21 V C 2.425 178.530 176.094 0.017 0.000 1.045 21 V CA 1.651 63.960 62.300 0.015 0.000 1.024 21 V CB -0.478 31.357 31.823 0.019 0.000 0.651 21 V HN 0.417 nan 8.190 nan 0.000 0.449 22 K N 0.124 120.538 120.400 0.023 0.000 2.097 22 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 22 K C 2.172 178.788 176.600 0.027 0.000 1.050 22 K CA 1.448 57.749 56.287 0.023 0.000 0.938 22 K CB -0.250 32.264 32.500 0.023 0.000 0.718 22 K HN 0.436 nan 8.250 nan 0.000 0.442 23 A N 0.551 123.388 122.820 0.029 0.000 1.930 23 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 23 A C 2.164 179.779 177.584 0.052 0.000 1.175 23 A CA 1.272 53.331 52.037 0.037 0.000 0.627 23 A CB -0.388 18.634 19.000 0.035 0.000 0.815 23 A HN 0.160 nan 8.150 nan 0.000 0.443 24 V N -0.192 119.746 119.914 0.039 0.000 2.379 24 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 24 V C 2.594 178.713 176.094 0.043 0.000 1.044 24 V CA 2.123 64.444 62.300 0.035 0.000 1.036 24 V CB -0.834 30.980 31.823 -0.015 0.000 0.664 24 V HN 0.626 nan 8.190 nan 0.000 0.453 25 Q N -0.314 119.505 119.800 0.031 0.000 2.084 25 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 25 Q C 2.303 178.333 176.000 0.050 0.000 0.978 25 Q CA 1.818 57.640 55.803 0.032 0.000 0.844 25 Q CB -0.149 28.603 28.738 0.023 0.000 0.898 25 Q HN 0.689 nan 8.270 nan 0.000 0.426 26 E N 0.627 120.858 120.200 0.051 0.000 2.077 26 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 26 E C 1.864 178.508 176.600 0.073 0.000 0.989 26 E CA 0.934 57.364 56.400 0.051 0.000 0.800 26 E CB 0.081 29.805 29.700 0.040 0.000 0.746 26 E HN 0.213 nan 8.360 nan 0.000 0.452 27 K N 0.062 120.530 120.400 0.113 0.000 2.148 27 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 27 K C 2.064 178.824 176.600 0.266 0.000 1.050 27 K CA 0.906 57.300 56.287 0.178 0.000 0.942 27 K CB -0.010 32.670 32.500 0.300 0.000 0.724 27 K HN 0.144 nan 8.250 nan 0.000 0.446 28 M N 0.078 119.822 119.600 0.240 0.000 2.296 28 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 28 M C 2.233 178.615 176.300 0.137 0.000 1.064 28 M CA 1.158 56.590 55.300 0.220 0.000 1.109 28 M CB -0.146 32.513 32.600 0.098 0.000 1.396 28 M HN 0.158 nan 8.290 nan 0.000 0.430 29 A N -0.058 122.817 122.820 0.092 0.000 2.014 29 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 29 A C 2.081 179.690 177.584 0.042 0.000 1.163 29 A CA 1.574 53.645 52.037 0.056 0.000 0.652 29 A CB -0.774 18.250 19.000 0.040 0.000 0.808 29 A HN 0.536 nan 8.150 nan 0.000 0.449 30 G N -1.406 107.417 108.800 0.038 0.000 3.453 30 G HA2 0.240 4.200 3.960 -0.000 0.000 0.263 30 G HA3 0.240 4.200 3.960 -0.000 0.000 0.263 30 G C -0.014 174.868 174.900 -0.031 0.000 1.060 30 G CA -0.098 45.003 45.100 0.002 0.000 0.793 30 G HN 0.306 nan 8.290 nan 0.000 0.532 31 N N 1.106 119.801 118.700 -0.009 0.000 2.558 31 N HA 0.054 4.794 4.740 -0.000 0.000 0.285 31 N C 0.239 175.783 175.510 0.057 0.000 1.112 31 N CA -0.295 52.717 53.050 -0.065 0.000 0.857 31 N CB 1.710 39.990 38.487 -0.346 0.000 1.376 31 N HN 0.190 nan 8.380 nan 0.000 0.526 32 D N 1.023 121.444 120.400 0.036 0.000 2.269 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 32 D C -0.091 176.261 176.300 0.088 0.000 0.963 32 D CA 0.089 54.125 54.000 0.060 0.000 0.864 32 D CB 0.101 40.921 40.800 0.033 0.000 0.936 32 D HN 0.451 nan 8.370 nan 0.000 0.505 33 D N 1.847 122.305 120.400 0.098 0.000 2.502 33 D HA -0.028 4.612 4.640 -0.000 0.000 0.249 33 D C -1.573 174.832 176.300 0.175 0.000 1.188 33 D CA -1.145 52.933 54.000 0.131 0.000 0.890 33 D CB 1.415 42.297 40.800 0.136 0.000 1.140 33 D HN -0.074 nan 8.370 nan 0.000 0.505 34 P HA -0.180 nan 4.420 nan 0.000 0.217 34 P C 0.720 178.102 177.300 0.136 0.000 1.148 34 P CA 1.106 64.274 63.100 0.113 0.000 0.828 34 P CB 0.100 31.853 31.700 0.088 0.000 0.783 35 H N -1.700 117.415 119.070 0.075 0.000 2.333 35 H HA -0.082 4.474 4.556 -0.000 0.000 0.302 35 H C 1.767 177.140 175.328 0.076 0.000 1.075 35 H CA 1.356 57.443 56.048 0.064 0.000 1.348 35 H CB -1.000 28.804 29.762 0.070 0.000 1.393 35 H HN 0.026 nan 8.280 nan 0.000 0.509 36 F N 0.813 120.751 119.950 -0.021 0.000 2.134 36 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 36 F C 2.255 178.013 175.800 -0.070 0.000 1.097 36 F CA 1.289 59.247 58.000 -0.071 0.000 1.264 36 F CB -0.044 38.952 39.000 -0.006 0.000 1.001 36 F HN 0.166 nan 8.300 nan 0.000 0.479 37 Q N -0.092 119.693 119.800 -0.026 0.000 2.135 37 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 37 Q C 2.203 178.099 176.000 -0.174 0.000 0.981 37 Q CA 2.188 57.938 55.803 -0.088 0.000 0.856 37 Q CB -0.929 27.827 28.738 0.031 0.000 0.902 37 Q HN 0.412 nan 8.270 nan 0.000 0.425 38 T N 0.678 115.141 114.554 -0.153 0.000 2.770 38 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 38 T C 1.903 176.469 174.700 -0.223 0.000 1.039 38 T CA 0.792 62.804 62.100 -0.147 0.000 1.142 38 T CB -0.054 68.759 68.868 -0.092 0.000 0.868 38 T HN 0.249 nan 8.240 nan 0.000 0.435 39 R N 0.932 121.230 120.500 -0.336 0.000 2.096 39 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 39 R C 2.752 178.840 176.300 -0.354 0.000 1.127 39 R CA 1.278 57.170 56.100 -0.347 0.000 0.968 39 R CB -0.417 29.637 30.300 -0.410 0.000 0.861 39 R HN 0.350 nan 8.270 nan 0.000 0.440 40 A N 0.182 122.693 122.820 -0.516 0.000 1.969 40 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 40 A C 2.092 179.528 177.584 -0.246 0.000 1.169 40 A CA 1.656 53.412 52.037 -0.469 0.000 0.635 40 A CB -0.519 18.079 19.000 -0.671 0.000 0.810 40 A HN 0.245 nan 8.150 nan 0.000 0.445 41 T N -0.368 114.064 114.554 -0.203 0.000 2.777 41 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 41 T C 1.885 176.523 174.700 -0.102 0.000 1.040 41 T CA 1.497 63.524 62.100 -0.122 0.000 1.141 41 T CB -0.333 68.477 68.868 -0.097 0.000 0.868 41 T HN 0.168 nan 8.240 nan 0.000 0.444 42 V N 1.419 121.264 119.914 -0.116 0.000 2.295 42 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 42 V C 2.373 178.418 176.094 -0.081 0.000 1.049 42 V CA 1.445 63.691 62.300 -0.089 0.000 1.024 42 V CB -0.608 31.159 31.823 -0.093 0.000 0.648 42 V HN 0.468 nan 8.190 nan 0.000 0.447 43 I N -0.070 120.439 120.570 -0.101 0.000 2.179 43 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 43 I C 2.581 178.662 176.117 -0.059 0.000 1.088 43 I CA 1.897 63.149 61.300 -0.079 0.000 1.357 43 I CB -0.414 37.529 38.000 -0.095 0.000 1.051 43 I HN 0.262 nan 8.210 nan 0.000 0.409 44 K N 0.984 121.343 120.400 -0.068 0.000 2.097 44 K HA -0.266 4.054 4.320 -0.000 0.000 0.206 44 K C 2.055 178.636 176.600 -0.032 0.000 1.049 44 K CA 1.702 57.962 56.287 -0.044 0.000 0.933 44 K CB 0.016 32.487 32.500 -0.049 0.000 0.717 44 K HN 0.093 nan 8.250 nan 0.000 0.442 45 E N 0.945 121.122 120.200 -0.039 0.000 2.051 45 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 45 E C 2.045 178.630 176.600 -0.026 0.000 0.991 45 E CA 2.004 58.385 56.400 -0.031 0.000 0.799 45 E CB -0.000 29.678 29.700 -0.036 0.000 0.748 45 E HN 0.526 nan 8.360 nan 0.000 0.449 46 Q N -0.687 119.096 119.800 -0.030 0.000 2.187 46 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 46 Q C 1.964 177.954 176.000 -0.017 0.000 0.957 46 Q CA 0.549 56.336 55.803 -0.027 0.000 0.857 46 Q CB -0.136 28.584 28.738 -0.031 0.000 0.929 46 Q HN 0.055 nan 8.270 nan 0.000 0.453 47 R N 0.982 121.477 120.500 -0.009 0.000 2.092 47 R HA 0.037 4.376 4.340 -0.000 0.000 0.231 47 R C 2.227 178.538 176.300 0.019 0.000 1.119 47 R CA 1.357 57.462 56.100 0.009 0.000 0.970 47 R CB -0.721 29.585 30.300 0.009 0.000 0.864 47 R HN 0.445 nan 8.270 nan 0.000 0.440 48 A N 0.793 123.619 122.820 0.009 0.000 1.929 48 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 48 A C 2.068 179.660 177.584 0.013 0.000 1.176 48 A CA 1.203 53.249 52.037 0.014 0.000 0.628 48 A CB -0.197 18.807 19.000 0.006 0.000 0.816 48 A HN 0.153 nan 8.150 nan 0.000 0.444 49 E N 0.074 120.274 120.200 -0.000 0.000 2.106 49 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 49 E C 1.826 178.423 176.600 -0.006 0.000 0.984 49 E CA 0.818 57.215 56.400 -0.006 0.000 0.806 49 E CB -0.317 29.370 29.700 -0.020 0.000 0.750 49 E HN 0.596 nan 8.360 nan 0.000 0.458 50 L N -0.548 120.664 121.223 -0.017 0.000 2.093 50 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 50 L C 2.288 179.147 176.870 -0.019 0.000 1.085 50 L CA 1.001 55.809 54.840 -0.053 0.000 0.755 50 L CB -0.365 41.684 42.059 -0.017 0.000 0.904 50 L HN 0.176 nan 8.230 nan 0.000 0.435 51 A N -0.101 122.761 122.820 0.070 0.000 1.930 51 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 51 A C 2.285 179.924 177.584 0.091 0.000 1.175 51 A CA 1.476 53.587 52.037 0.124 0.000 0.627 51 A CB -0.255 18.799 19.000 0.090 0.000 0.815 51 A HN 0.286 nan 8.150 nan 0.000 0.443 52 K N -1.441 118.990 120.400 0.052 0.000 2.057 52 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 52 K C 2.065 178.695 176.600 0.050 0.000 1.050 52 K CA 1.524 57.834 56.287 0.039 0.000 0.935 52 K CB -0.306 32.207 32.500 0.022 0.000 0.715 52 K HN 0.725 nan 8.250 nan 0.000 0.439 53 H N 0.612 119.642 119.070 -0.066 0.000 2.319 53 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 53 H C 1.956 177.261 175.328 -0.039 0.000 1.092 53 H CA 1.890 57.881 56.048 -0.095 0.000 1.302 53 H CB 0.010 29.638 29.762 -0.224 0.000 1.373 53 H HN 0.249 nan 8.280 nan 0.000 0.497 54 H N -0.785 118.281 119.070 -0.008 0.000 2.353 54 H HA -0.076 4.480 4.556 0.000 0.000 0.300 54 H C 2.617 177.927 175.328 -0.030 0.000 1.090 54 H CA 1.447 57.466 56.048 -0.048 0.000 1.327 54 H CB -0.446 29.328 29.762 0.020 0.000 1.383 54 H HN 0.281 nan 8.280 nan 0.000 0.508 55 V N 0.228 120.216 119.914 0.123 0.000 2.358 55 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 55 V C 2.706 178.884 176.094 0.141 0.000 1.047 55 V CA 1.850 64.214 62.300 0.106 0.000 1.035 55 V CB -0.574 31.288 31.823 0.064 0.000 0.658 55 V HN 0.384 nan 8.190 nan 0.000 0.452 56 S N -0.474 115.284 115.700 0.097 0.000 2.368 56 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 56 S C 1.997 176.721 174.600 0.207 0.000 1.029 56 S CA 1.736 60.038 58.200 0.170 0.000 0.988 56 S CB -0.144 63.116 63.200 0.100 0.000 0.838 56 S HN 0.317 nan 8.310 nan 0.000 0.462 57 V N 1.946 121.886 119.914 0.044 0.000 2.343 57 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 57 V C 2.370 178.516 176.094 0.086 0.000 1.051 57 V CA 1.777 64.100 62.300 0.040 0.000 1.036 57 V CB -0.623 31.173 31.823 -0.044 0.000 0.654 57 V HN 0.475 nan 8.190 nan 0.000 0.451 58 L N -1.704 119.585 121.223 0.111 0.000 2.083 58 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 58 L C 2.272 179.326 176.870 0.308 0.000 1.083 58 L CA 2.011 56.883 54.840 0.054 0.000 0.752 58 L CB -0.500 41.593 42.059 0.056 0.000 0.899 58 L HN 0.540 nan 8.230 nan 0.000 0.433 59 W N 0.702 122.181 121.300 0.299 0.000 2.418 59 W HA -0.176 4.484 4.660 0.000 0.000 0.292 59 W C 2.846 179.599 176.519 0.389 0.000 1.213 59 W CA 1.548 59.175 57.345 0.469 0.000 1.283 59 W CB -0.148 29.499 29.460 0.312 0.000 1.119 59 W HN 0.214 nan 8.180 nan 0.000 0.542 60 S N -0.932 114.865 115.700 0.161 0.000 2.404 60 S HA -0.085 4.385 4.470 -0.000 0.000 0.223 60 S C 1.305 175.874 174.600 -0.052 0.000 1.040 60 S CA 1.347 59.505 58.200 -0.071 0.000 0.957 60 S CB -0.536 62.679 63.200 0.024 0.000 0.826 60 S HN 0.135 nan 8.310 nan 0.000 0.491 61 D N -0.345 120.028 120.400 -0.044 0.000 2.277 61 D HA 0.166 4.806 4.640 -0.000 0.000 0.209 61 D C 1.485 177.591 176.300 -0.322 0.000 0.970 61 D CA 0.645 54.575 54.000 -0.117 0.000 0.874 61 D CB -0.292 40.507 40.800 -0.001 0.000 0.982 61 D HN 0.503 nan 8.370 nan 0.000 0.504 62 Y N 0.594 120.525 120.300 -0.615 0.000 2.222 62 Y HA 0.188 4.738 4.550 -0.000 0.000 0.290 62 Y C 0.207 175.877 175.900 -0.383 0.000 1.123 62 Y CA 0.138 57.798 58.100 -0.734 0.000 1.120 62 Y CB -0.273 37.594 38.460 -0.989 0.000 1.060 62 Y HN -0.279 nan 8.280 nan 0.000 0.508 63 F N 3.484 123.300 119.950 -0.225 0.000 2.571 63 F HA 0.121 4.648 4.527 -0.000 0.000 0.384 63 F C 0.473 175.991 175.800 -0.470 0.000 1.058 63 F CA 0.255 58.060 58.000 -0.325 0.000 1.200 63 F CB 0.245 39.102 39.000 -0.237 0.000 1.077 63 F HN -0.002 nan 8.300 nan 0.000 0.558 64 K N 4.920 125.131 120.400 -0.316 0.000 2.245 64 K HA 0.300 4.620 4.320 -0.000 0.000 0.234 64 K C -1.732 174.575 176.600 -0.489 0.000 1.021 64 K CA -1.714 54.348 56.287 -0.375 0.000 0.898 64 K CB 0.991 33.263 32.500 -0.381 0.000 1.163 64 K HN 0.113 nan 8.250 nan 0.000 0.459 65 P HA -0.140 nan 4.420 nan 0.000 0.217 65 P C -1.798 175.428 177.300 -0.123 0.000 1.151 65 P CA 1.515 64.621 63.100 0.009 0.000 0.849 65 P CB -0.482 31.238 31.700 0.033 0.000 0.787 66 P HA -0.134 nan 4.420 nan 0.000 0.221 66 P C 1.301 178.479 177.300 -0.203 0.000 1.150 66 P CA 1.282 64.230 63.100 -0.253 0.000 0.800 66 P CB -0.409 31.092 31.700 -0.333 0.000 0.787 67 H N -1.957 116.991 119.070 -0.204 0.000 2.428 67 H HA 0.063 4.619 4.556 -0.000 0.000 0.296 67 H C 1.774 177.027 175.328 -0.126 0.000 1.062 67 H CA 0.897 56.856 56.048 -0.149 0.000 1.350 67 H CB -1.003 28.611 29.762 -0.245 0.000 1.403 67 H HN 0.299 nan 8.280 nan 0.000 0.533 68 F N 0.680 120.659 119.950 0.047 0.000 2.456 68 F HA -0.013 4.514 4.527 0.000 0.000 0.298 68 F C 2.512 178.291 175.800 -0.035 0.000 1.104 68 F CA 0.258 58.204 58.000 -0.090 0.000 1.435 68 F CB 0.361 39.242 39.000 -0.197 0.000 1.078 68 F HN 0.099 nan 8.300 nan 0.000 0.546 69 E N 0.896 121.174 120.200 0.130 0.000 2.076 69 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 69 E C 2.058 178.656 176.600 -0.004 0.000 0.979 69 E CA 0.687 57.121 56.400 0.057 0.000 0.807 69 E CB 0.021 29.732 29.700 0.017 0.000 0.761 69 E HN 0.328 nan 8.360 nan 0.000 0.454 70 K N -0.512 119.860 120.400 -0.046 0.000 2.167 70 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 70 K C -0.120 176.238 176.600 -0.404 0.000 1.052 70 K CA 0.693 56.837 56.287 -0.239 0.000 0.956 70 K CB 0.233 32.549 32.500 -0.307 0.000 0.735 70 K HN -0.013 nan 8.250 nan 0.000 0.451 71 Y N 0.144 120.451 120.300 0.012 0.000 2.805 71 Y HA 0.274 4.824 4.550 -0.000 0.000 0.339 71 Y C -2.139 173.771 175.900 0.016 0.000 1.012 71 Y CA -2.432 55.670 58.100 0.003 0.000 1.262 71 Y CB 1.658 40.096 38.460 -0.037 0.000 1.100 71 Y HN 0.085 nan 8.280 nan 0.000 0.559 72 P HA -0.119 nan 4.420 nan 0.000 0.220 72 P C 0.721 178.083 177.300 0.102 0.000 1.148 72 P CA 1.392 64.551 63.100 0.098 0.000 0.803 72 P CB 0.444 32.184 31.700 0.066 0.000 0.782 73 E N -1.233 119.032 120.200 0.108 0.000 2.489 73 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 73 E C 1.540 178.185 176.600 0.075 0.000 1.057 73 E CA -0.129 56.325 56.400 0.090 0.000 0.866 73 E CB -0.401 29.351 29.700 0.087 0.000 0.916 73 E HN 0.112 nan 8.360 nan 0.000 0.500 74 L N 1.106 122.374 121.223 0.074 0.000 2.042 74 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 74 L C 2.007 178.912 176.870 0.059 0.000 1.076 74 L CA 1.897 56.747 54.840 0.017 0.000 0.749 74 L CB -0.456 41.583 42.059 -0.033 0.000 0.893 74 L HN 0.192 nan 8.230 nan 0.000 0.432 75 H N -1.060 118.073 119.070 0.105 0.000 2.319 75 H HA -0.172 4.384 4.556 0.000 0.000 0.299 75 H C 2.208 177.433 175.328 -0.170 0.000 1.092 75 H CA 1.863 57.923 56.048 0.020 0.000 1.302 75 H CB -0.163 29.614 29.762 0.026 0.000 1.373 75 H HN 0.392 nan 8.280 nan 0.000 0.497 76 Q N 0.536 120.357 119.800 0.035 0.000 2.172 76 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 76 Q C 2.339 178.266 176.000 -0.122 0.000 0.964 76 Q CA 0.611 56.378 55.803 -0.060 0.000 0.855 76 Q CB -0.410 28.321 28.738 -0.012 0.000 0.918 76 Q HN 0.317 nan 8.270 nan 0.000 0.444 77 L N -0.743 120.432 121.223 -0.080 0.000 2.046 77 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 77 L C 1.954 178.697 176.870 -0.213 0.000 1.077 77 L CA 1.557 56.337 54.840 -0.100 0.000 0.747 77 L CB -0.638 41.416 42.059 -0.009 0.000 0.896 77 L HN 0.126 nan 8.230 nan 0.000 0.432 78 V N 0.165 119.944 119.914 -0.225 0.000 2.427 78 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 78 V C 2.502 178.363 176.094 -0.389 0.000 1.051 78 V CA 1.949 64.065 62.300 -0.307 0.000 1.048 78 V CB -1.003 30.547 31.823 -0.455 0.000 0.666 78 V HN 0.612 nan 8.190 nan 0.000 0.456 79 N N 0.213 118.662 118.700 -0.418 0.000 2.188 79 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 79 N C 1.497 176.816 175.510 -0.318 0.000 1.018 79 N CA 1.632 54.465 53.050 -0.362 0.000 0.858 79 N CB -0.048 38.253 38.487 -0.311 0.000 0.989 79 N HN 0.450 nan 8.380 nan 0.000 0.426 80 D N -0.249 119.924 120.400 -0.379 0.000 2.144 80 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 80 D C 1.660 177.530 176.300 -0.716 0.000 0.978 80 D CA 1.042 54.724 54.000 -0.529 0.000 0.833 80 D CB -0.487 39.908 40.800 -0.675 0.000 0.961 80 D HN 0.283 nan 8.370 nan 0.000 0.470 81 T N 1.163 115.323 114.554 -0.657 0.000 2.737 81 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 81 T C 2.247 176.829 174.700 -0.197 0.000 1.038 81 T CA 0.541 62.399 62.100 -0.402 0.000 1.144 81 T CB -0.237 68.518 68.868 -0.188 0.000 0.866 81 T HN 0.118 nan 8.240 nan 0.000 0.434 82 L N 0.310 121.416 121.223 -0.196 0.000 2.083 82 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 82 L C 2.662 179.468 176.870 -0.107 0.000 1.083 82 L CA 1.335 56.099 54.840 -0.127 0.000 0.752 82 L CB -0.402 41.569 42.059 -0.147 0.000 0.899 82 L HN 0.196 nan 8.230 nan 0.000 0.433 83 K N -0.151 120.164 120.400 -0.141 0.000 2.155 83 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 83 K C 2.207 178.773 176.600 -0.057 0.000 1.052 83 K CA 1.081 57.309 56.287 -0.098 0.000 0.948 83 K CB -0.116 32.316 32.500 -0.112 0.000 0.728 83 K HN 0.258 nan 8.250 nan 0.000 0.448 84 A N 0.963 123.747 122.820 -0.060 0.000 1.969 84 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 84 A C 2.045 179.651 177.584 0.037 0.000 1.169 84 A CA 1.102 53.162 52.037 0.039 0.000 0.635 84 A CB -0.242 18.857 19.000 0.166 0.000 0.810 84 A HN 0.135 nan 8.150 nan 0.000 0.445 85 M N -0.089 119.518 119.600 0.011 0.000 2.254 85 M HA -0.022 4.458 4.480 -0.000 0.000 0.265 85 M C 2.103 178.406 176.300 0.005 0.000 1.066 85 M CA 1.356 56.666 55.300 0.016 0.000 1.123 85 M CB -1.051 31.556 32.600 0.011 0.000 1.388 85 M HN 0.400 nan 8.290 nan 0.000 0.425 86 S N 0.394 116.089 115.700 -0.009 0.000 2.406 86 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 86 S C 1.948 176.546 174.600 -0.004 0.000 1.020 86 S CA 1.019 59.213 58.200 -0.011 0.000 0.965 86 S CB -0.154 63.033 63.200 -0.022 0.000 0.798 86 S HN 0.567 nan 8.310 nan 0.000 0.488 87 A N 1.401 124.223 122.820 0.002 0.000 1.929 87 A HA 0.247 4.567 4.320 -0.000 0.000 0.216 87 A C 2.288 179.880 177.584 0.013 0.000 1.176 87 A CA 1.429 53.471 52.037 0.009 0.000 0.628 87 A CB -0.852 18.160 19.000 0.020 0.000 0.816 87 A HN 0.486 nan 8.150 nan 0.000 0.444 88 A N -0.204 122.627 122.820 0.018 0.000 1.930 88 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 88 A C 2.095 179.684 177.584 0.008 0.000 1.175 88 A CA 1.806 53.853 52.037 0.018 0.000 0.627 88 A CB -0.395 18.621 19.000 0.026 0.000 0.815 88 A HN 0.516 nan 8.150 nan 0.000 0.443 89 K N -0.642 119.760 120.400 0.003 0.000 2.147 89 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 89 K C 1.583 178.178 176.600 -0.009 0.000 1.049 89 K CA 1.262 57.546 56.287 -0.005 0.000 0.936 89 K CB -0.335 32.161 32.500 -0.006 0.000 0.722 89 K HN 0.413 nan 8.250 nan 0.000 0.446 90 G N -0.218 108.579 108.800 -0.005 0.000 3.141 90 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 90 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 90 G C -0.128 174.770 174.900 -0.003 0.000 1.170 90 G CA -0.176 44.920 45.100 -0.006 0.000 0.769 90 G HN 0.207 nan 8.290 nan 0.000 0.546 91 S N -1.084 114.615 115.700 -0.001 0.000 2.568 91 S HA 0.502 4.972 4.470 -0.000 0.000 0.293 91 S C 0.620 175.221 174.600 0.002 0.000 1.089 91 S CA -0.717 57.484 58.200 0.002 0.000 0.945 91 S CB 1.830 65.035 63.200 0.008 0.000 1.077 91 S HN 0.100 nan 8.310 nan 0.000 0.485 92 K N 0.778 121.182 120.400 0.005 0.000 2.361 92 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 92 K C -0.397 176.212 176.600 0.015 0.000 1.032 92 K CA 0.036 56.329 56.287 0.009 0.000 1.048 92 K CB 0.101 32.609 32.500 0.012 0.000 0.842 92 K HN 0.556 nan 8.250 nan 0.000 0.526 93 D N 1.460 121.868 120.400 0.014 0.000 2.343 93 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 93 D C -1.966 174.344 176.300 0.016 0.000 1.187 93 D CA -2.225 51.785 54.000 0.015 0.000 0.875 93 D CB 1.481 42.289 40.800 0.013 0.000 1.136 93 D HN -0.174 nan 8.370 nan 0.000 0.469 94 P HA -0.102 nan 4.420 nan 0.000 0.219 94 P C 0.826 178.135 177.300 0.014 0.000 1.146 94 P CA 1.171 64.281 63.100 0.017 0.000 0.808 94 P CB 0.183 31.894 31.700 0.018 0.000 0.779 95 A N -0.400 122.426 122.820 0.012 0.000 2.019 95 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 95 A C 2.209 179.800 177.584 0.011 0.000 1.164 95 A CA 2.281 54.323 52.037 0.008 0.000 0.644 95 A CB -1.836 17.167 19.000 0.005 0.000 0.805 95 A HN 0.340 nan 8.150 nan 0.000 0.449 96 T N -3.309 111.255 114.554 0.018 0.000 2.942 96 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 96 T C 1.860 176.581 174.700 0.034 0.000 1.062 96 T CA 1.411 63.527 62.100 0.027 0.000 1.139 96 T CB -0.609 68.274 68.868 0.025 0.000 0.883 96 T HN 0.338 nan 8.240 nan 0.000 0.468 97 G N 0.729 109.546 108.800 0.027 0.000 2.421 97 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 97 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 97 G C 1.647 176.565 174.900 0.030 0.000 1.143 97 G CA 0.747 45.865 45.100 0.030 0.000 0.784 97 G HN 0.518 nan 8.290 nan 0.000 0.541 98 Q N 0.601 120.413 119.800 0.020 0.000 2.172 98 Q HA 0.079 4.419 4.340 -0.000 0.000 0.200 98 Q C 2.316 178.316 176.000 -0.001 0.000 0.964 98 Q CA 1.386 57.194 55.803 0.009 0.000 0.855 98 Q CB -0.278 28.460 28.738 -0.001 0.000 0.918 98 Q HN 0.500 nan 8.270 nan 0.000 0.444 99 K N -0.841 119.562 120.400 0.005 0.000 2.097 99 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 99 K C 1.787 178.427 176.600 0.067 0.000 1.050 99 K CA 1.114 57.391 56.287 -0.015 0.000 0.938 99 K CB -0.182 32.331 32.500 0.022 0.000 0.718 99 K HN 0.247 nan 8.250 nan 0.000 0.442 100 A N 1.043 123.936 122.820 0.122 0.000 1.969 100 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 100 A C 2.033 179.698 177.584 0.135 0.000 1.169 100 A CA 0.989 53.129 52.037 0.171 0.000 0.635 100 A CB -0.399 18.664 19.000 0.105 0.000 0.810 100 A HN 0.294 nan 8.150 nan 0.000 0.445 101 L N -0.601 120.666 121.223 0.074 0.000 2.156 101 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 101 L C 1.835 178.731 176.870 0.043 0.000 1.095 101 L CA 1.053 55.925 54.840 0.054 0.000 0.770 101 L CB -0.391 41.688 42.059 0.032 0.000 0.914 101 L HN 0.319 nan 8.230 nan 0.000 0.439 102 D N -0.763 119.638 120.400 0.001 0.000 2.144 102 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 102 D C 2.041 178.322 176.300 -0.032 0.000 0.978 102 D CA 1.419 55.383 54.000 -0.060 0.000 0.833 102 D CB -0.074 40.625 40.800 -0.169 0.000 0.961 102 D HN 0.365 nan 8.370 nan 0.000 0.470 103 Y N 0.725 121.033 120.300 0.014 0.000 2.263 103 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 103 Y C 2.478 178.389 175.900 0.019 0.000 1.130 103 Y CA 0.272 58.379 58.100 0.012 0.000 1.179 103 Y CB 0.074 38.535 38.460 0.002 0.000 0.998 103 Y HN -0.100 nan 8.280 nan 0.000 0.532 104 I N -0.691 119.990 120.570 0.185 0.000 2.394 104 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 104 I C 2.511 178.689 176.117 0.100 0.000 1.136 104 I CA 0.917 62.287 61.300 0.117 0.000 1.425 104 I CB -0.385 37.665 38.000 0.084 0.000 1.079 104 I HN 0.170 nan 8.210 nan 0.000 0.425 105 A N 0.143 123.017 122.820 0.089 0.000 1.969 105 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 105 A C 2.227 179.868 177.584 0.094 0.000 1.169 105 A CA 1.377 53.462 52.037 0.080 0.000 0.635 105 A CB -0.430 18.600 19.000 0.050 0.000 0.810 105 A HN 0.455 nan 8.150 nan 0.000 0.445 106 Q N -0.646 119.213 119.800 0.099 0.000 2.123 106 Q HA 0.007 4.346 4.340 -0.000 0.000 0.199 106 Q C 1.910 177.967 176.000 0.096 0.000 0.966 106 Q CA 1.247 57.110 55.803 0.099 0.000 0.845 106 Q CB -0.199 28.611 28.738 0.120 0.000 0.907 106 Q HN 0.750 nan 8.270 nan 0.000 0.439 107 I N 0.417 121.055 120.570 0.114 0.000 2.353 107 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 107 I C 1.861 178.084 176.117 0.176 0.000 1.119 107 I CA 1.113 62.493 61.300 0.134 0.000 1.417 107 I CB -0.182 37.911 38.000 0.155 0.000 1.078 107 I HN 0.190 nan 8.210 nan 0.000 0.421 108 D N 1.229 121.718 120.400 0.148 0.000 2.117 108 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 108 D C 2.212 178.706 176.300 0.323 0.000 0.987 108 D CA 1.385 55.505 54.000 0.200 0.000 0.829 108 D CB 0.070 40.985 40.800 0.192 0.000 0.961 108 D HN 0.099 nan 8.370 nan 0.000 0.460 109 K N -0.060 120.476 120.400 0.227 0.000 2.026 109 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 109 K C 2.181 178.880 176.600 0.165 0.000 1.048 109 K CA 1.224 57.635 56.287 0.207 0.000 0.929 109 K CB -0.160 32.419 32.500 0.132 0.000 0.713 109 K HN 0.227 nan 8.250 nan 0.000 0.439 110 I N 0.428 121.031 120.570 0.056 0.000 2.252 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.213 178.325 176.117 -0.008 0.000 1.102 110 I CA 0.964 62.165 61.300 -0.165 0.000 1.385 110 I CB -0.289 37.432 38.000 -0.464 0.000 1.064 110 I HN 0.182 nan 8.210 nan 0.000 0.414 111 F N 0.977 120.920 119.950 -0.012 0.000 2.069 111 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 111 F C 2.043 177.627 175.800 -0.360 0.000 1.113 111 F CA 1.772 59.629 58.000 -0.238 0.000 1.214 111 F CB -0.488 38.202 39.000 -0.516 0.000 0.978 111 F HN -0.010 nan 8.300 nan 0.000 0.474 112 W N 0.870 122.238 121.300 0.113 0.000 2.465 112 W HA -0.050 4.610 4.660 -0.000 0.000 0.268 112 W C 2.282 178.786 176.519 -0.025 0.000 1.242 112 W CA 1.039 58.398 57.345 0.023 0.000 1.248 112 W CB -0.386 29.144 29.460 0.116 0.000 1.118 112 W HN 0.084 nan 8.180 nan 0.000 0.587 113 E N -0.649 119.646 120.200 0.158 0.000 2.208 113 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 113 E C 2.146 178.800 176.600 0.090 0.000 0.988 113 E CA 1.644 58.133 56.400 0.149 0.000 0.828 113 E CB -0.220 29.602 29.700 0.203 0.000 0.763 113 E HN 0.265 nan 8.360 nan 0.000 0.478 114 T N -1.345 113.189 114.554 -0.034 0.000 3.081 114 T HA 0.089 4.439 4.350 -0.000 0.000 0.255 114 T C 1.645 176.274 174.700 -0.119 0.000 1.113 114 T CA 0.176 62.220 62.100 -0.093 0.000 1.082 114 T CB 0.212 68.872 68.868 -0.347 0.000 0.939 114 T HN -0.150 nan 8.240 nan 0.000 0.506 115 K N 0.886 121.186 120.400 -0.167 0.000 2.400 115 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 115 K C 0.809 177.433 176.600 0.039 0.000 1.033 115 K CA 0.293 56.511 56.287 -0.114 0.000 1.021 115 K CB 0.270 32.660 32.500 -0.183 0.000 0.808 115 K HN 0.491 nan 8.250 nan 0.000 0.505 116 K N 0.000 120.441 120.400 0.068 0.000 2.780 116 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 116 K CA 0.000 56.336 56.287 0.082 0.000 0.838 116 K CB 0.000 32.559 32.500 0.099 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543