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_C 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 0.000 174.691 174.900 -0.348 0.000 0.946 7 G CA 0.000 44.968 45.100 -0.221 0.000 0.502 8 V N 2.161 121.844 119.914 -0.385 0.000 2.539 8 V HA 0.675 4.795 4.120 -0.000 0.000 0.292 8 V C -0.493 175.280 176.094 -0.534 0.000 1.045 8 V CA -0.476 61.648 62.300 -0.294 0.000 0.945 8 V CB 1.184 32.931 31.823 -0.128 0.000 0.993 8 V HN 0.603 nan 8.190 nan 0.000 0.464 9 Y N 1.660 121.942 120.300 -0.031 0.000 2.499 9 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 9 Y C -0.217 175.477 175.900 -0.343 0.000 0.987 9 Y CA -0.818 57.185 58.100 -0.162 0.000 1.044 9 Y CB 2.240 40.607 38.460 -0.154 0.000 1.245 9 Y HN 0.543 nan 8.280 nan 0.000 0.461 10 D N 2.249 122.398 120.400 -0.418 0.000 2.795 10 D HA 0.212 4.851 4.640 -0.000 0.000 0.206 10 D C -2.588 173.355 176.300 -0.595 0.000 1.278 10 D CA -1.612 52.007 54.000 -0.634 0.000 0.839 10 D CB 2.757 43.438 40.800 -0.198 0.000 1.700 10 D HN 0.150 nan 8.370 nan 0.000 0.549 11 P HA 0.091 nan 4.420 nan 0.000 0.239 11 P C 0.938 178.114 177.300 -0.207 0.000 1.184 11 P CA 0.455 63.305 63.100 -0.415 0.000 0.760 11 P CB 0.325 31.789 31.700 -0.395 0.000 0.884 12 A N -0.069 122.648 122.820 -0.171 0.000 2.019 12 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 12 A C 2.175 179.681 177.584 -0.130 0.000 1.164 12 A CA 1.346 53.331 52.037 -0.087 0.000 0.644 12 A CB -0.917 18.060 19.000 -0.037 0.000 0.805 12 A HN 0.212 nan 8.150 nan 0.000 0.449 13 Q N -0.740 118.918 119.800 -0.236 0.000 2.124 13 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 13 Q C 2.423 178.254 176.000 -0.281 0.000 0.977 13 Q CA 1.356 56.920 55.803 -0.398 0.000 0.850 13 Q CB -0.328 27.935 28.738 -0.792 0.000 0.901 13 Q HN 0.701 nan 8.270 nan 0.000 0.429 14 A N 1.212 123.947 122.820 -0.143 0.000 1.897 14 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 14 A C 2.038 179.637 177.584 0.025 0.000 1.181 14 A CA 1.234 53.293 52.037 0.036 0.000 0.620 14 A CB -0.417 18.612 19.000 0.048 0.000 0.821 14 A HN 0.211 nan 8.150 nan 0.000 0.443 15 R N -0.149 120.344 120.500 -0.011 0.000 2.081 15 R HA -0.074 4.265 4.340 -0.000 0.000 0.235 15 R C 1.866 178.171 176.300 0.008 0.000 1.131 15 R CA 1.784 57.887 56.100 0.006 0.000 0.960 15 R CB -0.422 29.878 30.300 0.001 0.000 0.856 15 R HN 0.517 nan 8.270 nan 0.000 0.436 16 I N 1.044 121.609 120.570 -0.008 0.000 2.226 16 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 16 I C 2.101 178.230 176.117 0.020 0.000 1.100 16 I CA 1.193 62.493 61.300 -0.000 0.000 1.374 16 I CB -0.236 37.754 38.000 -0.017 0.000 1.057 16 I HN 0.208 nan 8.210 nan 0.000 0.413 17 E N 0.834 121.058 120.200 0.040 0.000 2.152 17 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 17 E C 2.289 178.918 176.600 0.050 0.000 0.983 17 E CA 1.281 57.719 56.400 0.064 0.000 0.818 17 E CB -0.190 29.586 29.700 0.126 0.000 0.758 17 E HN 0.506 nan 8.360 nan 0.000 0.467 18 A N 0.872 123.720 122.820 0.047 0.000 2.016 18 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 18 A C 2.054 179.656 177.584 0.031 0.000 1.162 18 A CA 1.197 53.258 52.037 0.041 0.000 0.662 18 A CB -0.207 18.821 19.000 0.046 0.000 0.812 18 A HN 0.117 nan 8.150 nan 0.000 0.450 19 E N 0.067 120.283 120.200 0.027 0.000 2.106 19 E HA -0.086 4.263 4.350 -0.000 0.000 0.192 19 E C 2.168 178.780 176.600 0.020 0.000 0.984 19 E CA 1.314 57.727 56.400 0.021 0.000 0.806 19 E CB -0.048 29.662 29.700 0.017 0.000 0.750 19 E HN 0.542 nan 8.360 nan 0.000 0.458 20 S N -0.581 115.131 115.700 0.020 0.000 2.382 20 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 20 S C 1.995 176.603 174.600 0.013 0.000 1.027 20 S CA 1.008 59.218 58.200 0.017 0.000 0.991 20 S CB -0.135 63.075 63.200 0.017 0.000 0.823 20 S HN 0.107 nan 8.310 nan 0.000 0.469 21 V N 1.949 121.872 119.914 0.015 0.000 2.343 21 V HA -0.163 3.956 4.120 -0.000 0.000 0.247 21 V C 2.436 178.537 176.094 0.012 0.000 1.051 21 V CA 1.641 63.947 62.300 0.010 0.000 1.036 21 V CB -0.467 31.364 31.823 0.015 0.000 0.654 21 V HN 0.419 nan 8.190 nan 0.000 0.451 22 K N 0.056 120.467 120.400 0.018 0.000 2.097 22 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 22 K C 2.199 178.813 176.600 0.023 0.000 1.050 22 K CA 1.347 57.647 56.287 0.021 0.000 0.938 22 K CB -0.239 32.274 32.500 0.022 0.000 0.718 22 K HN 0.430 nan 8.250 nan 0.000 0.442 23 A N 0.622 123.456 122.820 0.023 0.000 1.972 23 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 23 A C 2.151 179.758 177.584 0.038 0.000 1.169 23 A CA 1.260 53.316 52.037 0.030 0.000 0.635 23 A CB -0.376 18.641 19.000 0.029 0.000 0.810 23 A HN 0.162 nan 8.150 nan 0.000 0.446 24 V N -0.285 119.643 119.914 0.022 0.000 2.379 24 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 24 V C 2.581 178.686 176.094 0.019 0.000 1.044 24 V CA 2.080 64.385 62.300 0.008 0.000 1.036 24 V CB -0.760 31.043 31.823 -0.032 0.000 0.664 24 V HN 0.633 nan 8.190 nan 0.000 0.453 25 Q N -0.295 119.516 119.800 0.017 0.000 2.124 25 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 25 Q C 2.249 178.274 176.000 0.041 0.000 0.977 25 Q CA 1.782 57.599 55.803 0.022 0.000 0.850 25 Q CB -0.139 28.610 28.738 0.018 0.000 0.901 25 Q HN 0.699 nan 8.270 nan 0.000 0.429 26 E N 0.697 120.924 120.200 0.044 0.000 2.106 26 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 26 E C 1.767 178.410 176.600 0.071 0.000 0.984 26 E CA 0.796 57.225 56.400 0.048 0.000 0.806 26 E CB 0.058 29.781 29.700 0.040 0.000 0.750 26 E HN 0.213 nan 8.360 nan 0.000 0.458 27 K N 0.103 120.568 120.400 0.107 0.000 2.288 27 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 27 K C 1.937 178.696 176.600 0.265 0.000 1.048 27 K CA 0.660 57.057 56.287 0.182 0.000 0.956 27 K CB 0.043 32.711 32.500 0.279 0.000 0.746 27 K HN 0.161 nan 8.250 nan 0.000 0.461 28 M N -0.167 119.548 119.600 0.192 0.000 2.394 28 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 28 M C 2.085 178.458 176.300 0.122 0.000 1.073 28 M CA 0.862 56.268 55.300 0.176 0.000 1.111 28 M CB 0.034 32.680 32.600 0.078 0.000 1.401 28 M HN 0.126 nan 8.290 nan 0.000 0.448 29 A N -0.181 122.690 122.820 0.085 0.000 2.072 29 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 29 A C 2.111 179.720 177.584 0.042 0.000 1.156 29 A CA 1.277 53.347 52.037 0.054 0.000 0.701 29 A CB -0.722 18.301 19.000 0.039 0.000 0.816 29 A HN 0.509 nan 8.150 nan 0.000 0.458 30 G N -1.140 107.685 108.800 0.041 0.000 3.088 30 G HA2 0.167 4.127 3.960 -0.000 0.000 0.217 30 G HA3 0.167 4.127 3.960 -0.000 0.000 0.217 30 G C 0.216 175.101 174.900 -0.026 0.000 1.159 30 G CA -0.053 45.049 45.100 0.004 0.000 0.760 30 G HN 0.337 nan 8.290 nan 0.000 0.550 31 N N 0.318 119.021 118.700 0.006 0.000 2.249 31 N HA 0.132 4.872 4.740 -0.000 0.000 0.296 31 N C 0.151 175.698 175.510 0.060 0.000 1.051 31 N CA -0.461 52.574 53.050 -0.024 0.000 0.815 31 N CB 2.300 40.687 38.487 -0.167 0.000 1.487 31 N HN 0.136 nan 8.380 nan 0.000 0.475 32 D N 0.410 120.832 120.400 0.037 0.000 2.277 32 D HA -0.081 4.559 4.640 -0.000 0.000 0.209 32 D C -0.301 176.047 176.300 0.079 0.000 0.970 32 D CA -0.054 53.978 54.000 0.053 0.000 0.874 32 D CB 0.021 40.839 40.800 0.029 0.000 0.982 32 D HN 0.451 nan 8.370 nan 0.000 0.504 33 D N 2.419 122.871 120.400 0.087 0.000 2.662 33 D HA -0.054 4.586 4.640 -0.000 0.000 0.237 33 D C -1.548 174.848 176.300 0.161 0.000 1.154 33 D CA -0.897 53.176 54.000 0.122 0.000 0.861 33 D CB 1.407 42.287 40.800 0.132 0.000 1.146 33 D HN -0.054 nan 8.370 nan 0.000 0.518 34 P HA -0.177 nan 4.420 nan 0.000 0.217 34 P C 0.799 178.184 177.300 0.142 0.000 1.148 34 P CA 1.110 64.278 63.100 0.112 0.000 0.828 34 P CB 0.102 31.855 31.700 0.089 0.000 0.783 35 H N -1.717 117.398 119.070 0.077 0.000 2.333 35 H HA -0.079 4.477 4.556 0.000 0.000 0.302 35 H C 1.772 177.150 175.328 0.084 0.000 1.075 35 H CA 1.373 57.462 56.048 0.069 0.000 1.348 35 H CB -1.018 28.789 29.762 0.074 0.000 1.393 35 H HN 0.021 nan 8.280 nan 0.000 0.509 36 F N 0.746 120.677 119.950 -0.033 0.000 2.134 36 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 36 F C 2.300 178.054 175.800 -0.077 0.000 1.097 36 F CA 1.291 59.241 58.000 -0.083 0.000 1.264 36 F CB -0.005 38.986 39.000 -0.014 0.000 1.001 36 F HN 0.169 nan 8.300 nan 0.000 0.479 37 Q N -0.198 119.611 119.800 0.014 0.000 2.124 37 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 37 Q C 2.182 178.101 176.000 -0.134 0.000 0.977 37 Q CA 2.105 57.879 55.803 -0.049 0.000 0.850 37 Q CB -0.824 27.941 28.738 0.045 0.000 0.901 37 Q HN 0.407 nan 8.270 nan 0.000 0.429 38 T N 0.643 115.123 114.554 -0.122 0.000 2.812 38 T HA -0.042 4.307 4.350 -0.000 0.000 0.264 38 T C 1.894 176.474 174.700 -0.200 0.000 1.042 38 T CA 0.735 62.762 62.100 -0.122 0.000 1.140 38 T CB -0.039 68.791 68.868 -0.064 0.000 0.870 38 T HN 0.245 nan 8.240 nan 0.000 0.445 39 R N 0.999 121.307 120.500 -0.320 0.000 2.081 39 R HA 0.022 4.362 4.340 -0.000 0.000 0.235 39 R C 2.798 178.894 176.300 -0.339 0.000 1.131 39 R CA 1.338 57.230 56.100 -0.347 0.000 0.960 39 R CB -0.478 29.555 30.300 -0.445 0.000 0.856 39 R HN 0.359 nan 8.270 nan 0.000 0.436 40 A N 0.246 122.783 122.820 -0.472 0.000 1.969 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 40 A C 2.098 179.550 177.584 -0.220 0.000 1.169 40 A CA 1.724 53.515 52.037 -0.411 0.000 0.635 40 A CB -0.546 18.127 19.000 -0.546 0.000 0.810 40 A HN 0.265 nan 8.150 nan 0.000 0.445 41 T N -0.538 113.908 114.554 -0.180 0.000 2.857 41 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 41 T C 1.849 176.493 174.700 -0.093 0.000 1.048 41 T CA 1.407 63.441 62.100 -0.109 0.000 1.139 41 T CB -0.252 68.566 68.868 -0.084 0.000 0.874 41 T HN 0.165 nan 8.240 nan 0.000 0.455 42 V N 1.325 121.174 119.914 -0.108 0.000 2.307 42 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 42 V C 2.346 178.393 176.094 -0.078 0.000 1.045 42 V CA 1.352 63.602 62.300 -0.084 0.000 1.024 42 V CB -0.522 31.248 31.823 -0.088 0.000 0.651 42 V HN 0.468 nan 8.190 nan 0.000 0.449 43 I N -0.060 120.451 120.570 -0.098 0.000 2.315 43 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 43 I C 2.537 178.619 176.117 -0.059 0.000 1.117 43 I CA 1.684 62.937 61.300 -0.079 0.000 1.404 43 I CB -0.363 37.578 38.000 -0.098 0.000 1.071 43 I HN 0.260 nan 8.210 nan 0.000 0.419 44 K N 1.046 121.406 120.400 -0.066 0.000 2.057 44 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 44 K C 2.065 178.646 176.600 -0.032 0.000 1.049 44 K CA 1.608 57.868 56.287 -0.044 0.000 0.931 44 K CB 0.039 32.510 32.500 -0.049 0.000 0.714 44 K HN 0.065 nan 8.250 nan 0.000 0.440 45 E N 0.665 120.843 120.200 -0.038 0.000 2.051 45 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 45 E C 2.006 178.591 176.600 -0.025 0.000 0.991 45 E CA 1.705 58.087 56.400 -0.030 0.000 0.799 45 E CB -0.120 29.560 29.700 -0.034 0.000 0.748 45 E HN 0.337 nan 8.360 nan 0.000 0.449 46 Q N -0.010 119.772 119.800 -0.029 0.000 2.050 46 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 46 Q C 2.038 178.029 176.000 -0.015 0.000 0.980 46 Q CA 1.684 57.471 55.803 -0.026 0.000 0.840 46 Q CB -0.139 28.581 28.738 -0.030 0.000 0.898 46 Q HN 0.001 nan 8.270 nan 0.000 0.424 47 R N -0.041 120.454 120.500 -0.009 0.000 2.096 47 R HA 0.072 4.412 4.340 -0.000 0.000 0.235 47 R C 2.088 178.400 176.300 0.021 0.000 1.127 47 R CA 1.399 57.504 56.100 0.010 0.000 0.968 47 R CB -1.035 29.269 30.300 0.006 0.000 0.861 47 R HN 0.439 nan 8.270 nan 0.000 0.440 48 A N 0.002 122.828 122.820 0.009 0.000 1.929 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 48 A C 1.996 179.589 177.584 0.015 0.000 1.176 48 A CA 1.435 53.480 52.037 0.013 0.000 0.628 48 A CB -0.322 18.680 19.000 0.003 0.000 0.816 48 A HN 0.223 nan 8.150 nan 0.000 0.444 49 E N -0.128 120.074 120.200 0.003 0.000 2.150 49 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 49 E C 1.800 178.404 176.600 0.006 0.000 0.985 49 E CA 0.682 57.082 56.400 0.000 0.000 0.814 49 E CB -0.271 29.419 29.700 -0.017 0.000 0.752 49 E HN 0.610 nan 8.360 nan 0.000 0.466 50 L N -0.710 120.514 121.223 0.002 0.000 2.109 50 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 50 L C 2.266 179.160 176.870 0.041 0.000 1.086 50 L CA 0.937 55.768 54.840 -0.015 0.000 0.760 50 L CB -0.321 41.747 42.059 0.015 0.000 0.910 50 L HN 0.171 nan 8.230 nan 0.000 0.437 51 A N -0.008 122.872 122.820 0.100 0.000 1.930 51 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 51 A C 2.273 179.918 177.584 0.102 0.000 1.175 51 A CA 1.516 53.638 52.037 0.141 0.000 0.627 51 A CB -0.273 18.782 19.000 0.092 0.000 0.815 51 A HN 0.286 nan 8.150 nan 0.000 0.443 52 K N -1.461 118.975 120.400 0.060 0.000 2.097 52 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 52 K C 2.061 178.692 176.600 0.052 0.000 1.050 52 K CA 1.566 57.877 56.287 0.041 0.000 0.938 52 K CB -0.296 32.218 32.500 0.023 0.000 0.718 52 K HN 0.734 nan 8.250 nan 0.000 0.442 53 H N 0.457 119.492 119.070 -0.058 0.000 2.353 53 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 53 H C 1.922 177.212 175.328 -0.064 0.000 1.090 53 H CA 1.734 57.725 56.048 -0.096 0.000 1.327 53 H CB 0.083 29.720 29.762 -0.208 0.000 1.383 53 H HN 0.243 nan 8.280 nan 0.000 0.508 54 H N -0.831 118.240 119.070 0.002 0.000 2.389 54 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 54 H C 2.527 177.836 175.328 -0.032 0.000 1.081 54 H CA 1.382 57.405 56.048 -0.040 0.000 1.345 54 H CB -0.260 29.511 29.762 0.014 0.000 1.393 54 H HN 0.282 nan 8.280 nan 0.000 0.520 55 V N 0.179 120.161 119.914 0.113 0.000 2.358 55 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 55 V C 2.700 178.876 176.094 0.138 0.000 1.047 55 V CA 1.756 64.119 62.300 0.104 0.000 1.035 55 V CB -0.516 31.346 31.823 0.066 0.000 0.658 55 V HN 0.367 nan 8.190 nan 0.000 0.452 56 S N -0.264 115.486 115.700 0.084 0.000 2.368 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 56 S C 2.002 176.712 174.600 0.183 0.000 1.030 56 S CA 1.840 60.127 58.200 0.146 0.000 0.999 56 S CB -0.171 63.071 63.200 0.070 0.000 0.844 56 S HN 0.329 nan 8.310 nan 0.000 0.459 57 V N 2.121 122.046 119.914 0.018 0.000 2.407 57 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 57 V C 2.388 178.537 176.094 0.091 0.000 1.055 57 V CA 1.760 64.080 62.300 0.033 0.000 1.049 57 V CB -0.702 31.101 31.823 -0.033 0.000 0.662 57 V HN 0.465 nan 8.190 nan 0.000 0.455 58 L N -1.625 119.664 121.223 0.109 0.000 2.017 58 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 58 L C 2.322 179.360 176.870 0.280 0.000 1.073 58 L CA 2.239 57.108 54.840 0.049 0.000 0.745 58 L CB -0.536 41.560 42.059 0.061 0.000 0.894 58 L HN 0.526 nan 8.230 nan 0.000 0.432 59 W N 0.009 121.488 121.300 0.298 0.000 2.388 59 W HA -0.182 4.478 4.660 -0.000 0.000 0.294 59 W C 2.908 179.644 176.519 0.362 0.000 1.212 59 W CA 1.605 59.228 57.345 0.464 0.000 1.271 59 W CB -0.141 29.514 29.460 0.325 0.000 1.126 59 W HN 0.042 nan 8.180 nan 0.000 0.535 60 S N -0.266 115.561 115.700 0.211 0.000 2.348 60 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 60 S C 1.418 175.995 174.600 -0.037 0.000 1.033 60 S CA 1.855 60.055 58.200 0.001 0.000 0.974 60 S CB -0.415 62.852 63.200 0.111 0.000 0.868 60 S HN 0.207 nan 8.310 nan 0.000 0.459 61 D N -1.066 119.318 120.400 -0.028 0.000 2.324 61 D HA 0.126 4.766 4.640 -0.000 0.000 0.212 61 D C 1.415 177.541 176.300 -0.289 0.000 0.984 61 D CA 0.533 54.480 54.000 -0.089 0.000 0.885 61 D CB -0.353 40.476 40.800 0.048 0.000 0.996 61 D HN 0.502 nan 8.370 nan 0.000 0.505 62 Y N 0.789 120.732 120.300 -0.595 0.000 2.205 62 Y HA 0.161 4.711 4.550 -0.000 0.000 0.292 62 Y C 0.280 175.942 175.900 -0.396 0.000 1.119 62 Y CA 0.261 57.912 58.100 -0.749 0.000 1.117 62 Y CB -0.248 37.578 38.460 -1.057 0.000 1.037 62 Y HN -0.283 nan 8.280 nan 0.000 0.510 63 F N 3.558 123.368 119.950 -0.234 0.000 2.571 63 F HA 0.108 4.635 4.527 -0.000 0.000 0.384 63 F C 0.417 175.949 175.800 -0.446 0.000 1.058 63 F CA -0.136 57.675 58.000 -0.314 0.000 1.200 63 F CB 0.300 39.117 39.000 -0.307 0.000 1.077 63 F HN -0.045 nan 8.300 nan 0.000 0.558 64 K N 4.913 125.108 120.400 -0.342 0.000 2.211 64 K HA 0.329 4.649 4.320 -0.000 0.000 0.237 64 K C -1.790 174.562 176.600 -0.414 0.000 1.002 64 K CA -2.037 54.008 56.287 -0.403 0.000 0.885 64 K CB 0.697 32.873 32.500 -0.539 0.000 1.136 64 K HN 0.096 nan 8.250 nan 0.000 0.448 65 P HA -0.146 nan 4.420 nan 0.000 0.217 65 P C -1.401 175.864 177.300 -0.059 0.000 1.151 65 P CA 1.726 64.863 63.100 0.062 0.000 0.849 65 P CB -0.561 31.161 31.700 0.036 0.000 0.787 66 P HA -0.144 nan 4.420 nan 0.000 0.223 66 P C 1.007 178.249 177.300 -0.096 0.000 1.151 66 P CA 1.520 64.521 63.100 -0.165 0.000 0.787 66 P CB -0.452 31.120 31.700 -0.214 0.000 0.788 67 H N -1.458 117.506 119.070 -0.177 0.000 2.403 67 H HA 0.066 4.622 4.556 -0.000 0.000 0.298 67 H C 1.752 176.988 175.328 -0.153 0.000 1.059 67 H CA 0.617 56.572 56.048 -0.154 0.000 1.363 67 H CB -0.489 29.101 29.762 -0.288 0.000 1.410 67 H HN 0.134 nan 8.280 nan 0.000 0.528 68 F N 0.444 120.434 119.950 0.066 0.000 2.456 68 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 68 F C 2.327 178.129 175.800 0.003 0.000 1.104 68 F CA 0.412 58.375 58.000 -0.062 0.000 1.435 68 F CB 0.318 39.214 39.000 -0.173 0.000 1.078 68 F HN 0.125 nan 8.300 nan 0.000 0.546 69 E N 0.968 121.260 120.200 0.153 0.000 2.086 69 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 69 E C 2.091 178.696 176.600 0.008 0.000 0.975 69 E CA 0.880 57.327 56.400 0.077 0.000 0.813 69 E CB -0.010 29.713 29.700 0.039 0.000 0.768 69 E HN 0.142 nan 8.360 nan 0.000 0.457 70 K N -1.014 119.360 120.400 -0.042 0.000 2.155 70 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 70 K C -0.331 176.001 176.600 -0.447 0.000 1.052 70 K CA 0.800 56.936 56.287 -0.253 0.000 0.948 70 K CB 0.130 32.444 32.500 -0.312 0.000 0.728 70 K HN 0.121 nan 8.250 nan 0.000 0.448 71 Y N 0.582 120.889 120.300 0.010 0.000 2.805 71 Y HA 0.251 4.801 4.550 -0.000 0.000 0.339 71 Y C -1.954 173.966 175.900 0.034 0.000 1.012 71 Y CA -2.361 55.741 58.100 0.003 0.000 1.262 71 Y CB 1.570 40.000 38.460 -0.050 0.000 1.100 71 Y HN 0.083 nan 8.280 nan 0.000 0.559 72 P HA -0.169 nan 4.420 nan 0.000 0.230 72 P C 0.796 178.183 177.300 0.145 0.000 1.158 72 P CA 1.284 64.466 63.100 0.135 0.000 0.769 72 P CB 0.535 32.288 31.700 0.089 0.000 0.807 73 E N -0.163 120.123 120.200 0.143 0.000 2.474 73 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 73 E C 1.739 178.407 176.600 0.113 0.000 1.039 73 E CA -0.074 56.400 56.400 0.122 0.000 0.881 73 E CB -0.915 28.850 29.700 0.109 0.000 0.970 73 E HN 0.117 nan 8.360 nan 0.000 0.486 74 L N 1.709 123.002 121.223 0.116 0.000 2.046 74 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 74 L C 2.275 179.212 176.870 0.111 0.000 1.077 74 L CA 1.807 56.676 54.840 0.048 0.000 0.747 74 L CB -0.775 41.258 42.059 -0.043 0.000 0.896 74 L HN 0.141 nan 8.230 nan 0.000 0.432 75 H N -1.029 118.158 119.070 0.195 0.000 2.319 75 H HA -0.187 4.368 4.556 -0.000 0.000 0.299 75 H C 2.189 177.463 175.328 -0.089 0.000 1.092 75 H CA 1.929 58.046 56.048 0.114 0.000 1.302 75 H CB -0.097 29.709 29.762 0.074 0.000 1.373 75 H HN 0.387 nan 8.280 nan 0.000 0.497 76 Q N 0.563 120.418 119.800 0.092 0.000 2.172 76 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 76 Q C 2.329 178.297 176.000 -0.053 0.000 0.964 76 Q CA 0.527 56.324 55.803 -0.010 0.000 0.855 76 Q CB -0.366 28.384 28.738 0.020 0.000 0.918 76 Q HN 0.307 nan 8.270 nan 0.000 0.444 77 L N -0.788 120.430 121.223 -0.008 0.000 2.017 77 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 77 L C 1.953 178.772 176.870 -0.084 0.000 1.073 77 L CA 1.518 56.359 54.840 0.002 0.000 0.745 77 L CB -0.653 41.438 42.059 0.053 0.000 0.894 77 L HN 0.112 nan 8.230 nan 0.000 0.432 78 V N 0.185 120.028 119.914 -0.119 0.000 2.358 78 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 78 V C 2.502 178.416 176.094 -0.298 0.000 1.047 78 V CA 1.999 64.182 62.300 -0.196 0.000 1.035 78 V CB -0.963 30.685 31.823 -0.291 0.000 0.658 78 V HN 0.608 nan 8.190 nan 0.000 0.452 79 N N 0.150 118.646 118.700 -0.340 0.000 2.142 79 N HA -0.185 4.554 4.740 -0.000 0.000 0.186 79 N C 1.482 176.823 175.510 -0.281 0.000 1.023 79 N CA 1.625 54.482 53.050 -0.321 0.000 0.852 79 N CB -0.041 38.274 38.487 -0.286 0.000 0.998 79 N HN 0.446 nan 8.380 nan 0.000 0.424 80 D N -0.306 119.906 120.400 -0.312 0.000 2.178 80 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 80 D C 1.667 177.572 176.300 -0.659 0.000 0.974 80 D CA 1.008 54.725 54.000 -0.471 0.000 0.841 80 D CB -0.480 39.986 40.800 -0.557 0.000 0.953 80 D HN 0.269 nan 8.370 nan 0.000 0.478 81 T N 0.902 115.151 114.554 -0.509 0.000 2.777 81 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 81 T C 2.213 176.796 174.700 -0.195 0.000 1.040 81 T CA 0.522 62.429 62.100 -0.321 0.000 1.141 81 T CB -0.220 68.586 68.868 -0.104 0.000 0.868 81 T HN 0.123 nan 8.240 nan 0.000 0.444 82 L N 0.395 121.508 121.223 -0.184 0.000 2.046 82 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 82 L C 2.630 179.427 176.870 -0.122 0.000 1.077 82 L CA 1.376 56.138 54.840 -0.130 0.000 0.747 82 L CB -0.436 41.536 42.059 -0.144 0.000 0.896 82 L HN 0.203 nan 8.230 nan 0.000 0.432 83 K N -0.142 120.160 120.400 -0.162 0.000 2.155 83 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 83 K C 2.207 178.742 176.600 -0.108 0.000 1.052 83 K CA 1.047 57.255 56.287 -0.130 0.000 0.948 83 K CB -0.111 32.303 32.500 -0.143 0.000 0.728 83 K HN 0.264 nan 8.250 nan 0.000 0.448 84 A N 1.023 123.756 122.820 -0.146 0.000 1.929 84 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 84 A C 2.060 179.635 177.584 -0.015 0.000 1.176 84 A CA 1.091 53.090 52.037 -0.064 0.000 0.628 84 A CB -0.217 18.754 19.000 -0.047 0.000 0.816 84 A HN 0.100 nan 8.150 nan 0.000 0.444 85 M N -0.044 119.539 119.600 -0.028 0.000 2.175 85 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 85 M C 2.229 178.522 176.300 -0.012 0.000 1.063 85 M CA 1.358 56.655 55.300 -0.006 0.000 1.119 85 M CB -1.323 31.275 32.600 -0.003 0.000 1.377 85 M HN 0.397 nan 8.290 nan 0.000 0.415 86 S N 0.653 116.337 115.700 -0.028 0.000 2.383 86 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 86 S C 2.002 176.591 174.600 -0.019 0.000 1.026 86 S CA 1.147 59.331 58.200 -0.026 0.000 0.981 86 S CB -0.183 62.995 63.200 -0.038 0.000 0.818 86 S HN 0.558 nan 8.310 nan 0.000 0.472 87 A N 1.301 124.111 122.820 -0.017 0.000 1.929 87 A HA 0.240 4.559 4.320 -0.000 0.000 0.216 87 A C 2.286 179.871 177.584 0.001 0.000 1.176 87 A CA 1.448 53.480 52.037 -0.007 0.000 0.628 87 A CB -0.843 18.156 19.000 -0.002 0.000 0.816 87 A HN 0.492 nan 8.150 nan 0.000 0.444 88 A N -0.251 122.572 122.820 0.006 0.000 1.969 88 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 88 A C 2.088 179.674 177.584 0.002 0.000 1.169 88 A CA 1.780 53.824 52.037 0.010 0.000 0.635 88 A CB -0.379 18.632 19.000 0.019 0.000 0.810 88 A HN 0.518 nan 8.150 nan 0.000 0.445 89 K N -0.646 119.752 120.400 -0.003 0.000 2.148 89 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 89 K C 1.515 178.108 176.600 -0.012 0.000 1.050 89 K CA 1.237 57.519 56.287 -0.009 0.000 0.942 89 K CB -0.310 32.184 32.500 -0.011 0.000 0.724 89 K HN 0.408 nan 8.250 nan 0.000 0.446 90 G N -0.170 108.625 108.800 -0.009 0.000 3.284 90 G HA2 0.047 4.006 3.960 -0.000 0.000 0.236 90 G HA3 0.047 4.006 3.960 -0.000 0.000 0.236 90 G C -0.291 174.605 174.900 -0.006 0.000 1.158 90 G CA -0.218 44.877 45.100 -0.009 0.000 0.774 90 G HN 0.190 nan 8.290 nan 0.000 0.545 91 S N -0.994 114.705 115.700 -0.003 0.000 2.570 91 S HA 0.491 4.960 4.470 -0.000 0.000 0.286 91 S C 0.574 175.175 174.600 0.001 0.000 1.099 91 S CA -0.724 57.476 58.200 0.001 0.000 0.913 91 S CB 1.734 64.938 63.200 0.006 0.000 1.085 91 S HN 0.103 nan 8.310 nan 0.000 0.480 92 K N 0.798 121.201 120.400 0.005 0.000 2.361 92 K HA 0.126 4.445 4.320 -0.000 0.000 0.194 92 K C -0.375 176.233 176.600 0.014 0.000 1.032 92 K CA -0.067 56.224 56.287 0.008 0.000 1.048 92 K CB 0.093 32.600 32.500 0.011 0.000 0.842 92 K HN 0.520 nan 8.250 nan 0.000 0.526 93 D N 1.949 122.357 120.400 0.014 0.000 2.358 93 D HA 0.031 4.670 4.640 -0.000 0.000 0.258 93 D C -1.954 174.357 176.300 0.018 0.000 1.223 93 D CA -2.206 51.804 54.000 0.016 0.000 0.886 93 D CB 1.452 42.260 40.800 0.015 0.000 1.120 93 D HN -0.133 nan 8.370 nan 0.000 0.482 94 P HA -0.095 nan 4.420 nan 0.000 0.223 94 P C 0.767 178.079 177.300 0.020 0.000 1.144 94 P CA 1.011 64.123 63.100 0.020 0.000 0.783 94 P CB 0.249 31.961 31.700 0.020 0.000 0.771 95 A N -0.373 122.458 122.820 0.019 0.000 1.969 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 95 A C 2.220 179.820 177.584 0.026 0.000 1.169 95 A CA 2.189 54.237 52.037 0.019 0.000 0.635 95 A CB -1.830 17.180 19.000 0.016 0.000 0.810 95 A HN 0.327 nan 8.150 nan 0.000 0.445 96 T N -3.060 111.511 114.554 0.028 0.000 2.951 96 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 96 T C 1.817 176.542 174.700 0.042 0.000 1.073 96 T CA 1.467 63.589 62.100 0.036 0.000 1.134 96 T CB -0.573 68.311 68.868 0.027 0.000 0.884 96 T HN 0.343 nan 8.240 nan 0.000 0.479 97 G N 0.658 109.478 108.800 0.033 0.000 2.421 97 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 97 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 97 G C 1.628 176.551 174.900 0.038 0.000 1.143 97 G CA 0.702 45.822 45.100 0.033 0.000 0.784 97 G HN 0.523 nan 8.290 nan 0.000 0.541 98 Q N 0.588 120.407 119.800 0.032 0.000 2.123 98 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 98 Q C 2.327 178.345 176.000 0.030 0.000 0.966 98 Q CA 1.548 57.366 55.803 0.025 0.000 0.845 98 Q CB -0.256 28.491 28.738 0.014 0.000 0.907 98 Q HN 0.468 nan 8.270 nan 0.000 0.439 99 K N -0.671 119.757 120.400 0.047 0.000 2.097 99 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 99 K C 1.817 178.519 176.600 0.170 0.000 1.049 99 K CA 1.274 57.604 56.287 0.072 0.000 0.933 99 K CB -0.327 32.238 32.500 0.107 0.000 0.717 99 K HN 0.253 nan 8.250 nan 0.000 0.442 100 A N 0.687 123.601 122.820 0.157 0.000 1.930 100 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 100 A C 2.053 179.723 177.584 0.144 0.000 1.175 100 A CA 1.222 53.362 52.037 0.171 0.000 0.627 100 A CB -0.527 18.528 19.000 0.092 0.000 0.815 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 L N -0.542 120.733 121.223 0.086 0.000 2.141 101 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 101 L C 1.894 178.792 176.870 0.045 0.000 1.094 101 L CA 1.134 56.010 54.840 0.059 0.000 0.763 101 L CB -0.462 41.618 42.059 0.036 0.000 0.908 101 L HN 0.286 nan 8.230 nan 0.000 0.437 102 D N -0.782 119.626 120.400 0.013 0.000 2.144 102 D HA -0.191 4.448 4.640 -0.000 0.000 0.200 102 D C 2.060 178.312 176.300 -0.081 0.000 0.978 102 D CA 1.441 55.400 54.000 -0.069 0.000 0.833 102 D CB -0.150 40.552 40.800 -0.164 0.000 0.961 102 D HN 0.331 nan 8.370 nan 0.000 0.470 103 Y N 0.653 120.959 120.300 0.011 0.000 2.263 103 Y HA -0.023 4.526 4.550 -0.000 0.000 0.292 103 Y C 2.423 178.332 175.900 0.014 0.000 1.130 103 Y CA 0.425 58.530 58.100 0.009 0.000 1.179 103 Y CB -0.053 38.408 38.460 0.001 0.000 0.998 103 Y HN -0.082 nan 8.280 nan 0.000 0.532 104 I N -0.659 120.013 120.570 0.171 0.000 2.394 104 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 104 I C 2.517 178.684 176.117 0.083 0.000 1.136 104 I CA 0.988 62.352 61.300 0.106 0.000 1.425 104 I CB -0.436 37.609 38.000 0.075 0.000 1.079 104 I HN 0.182 nan 8.210 nan 0.000 0.425 105 A N 0.213 123.074 122.820 0.068 0.000 1.972 105 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 105 A C 2.245 179.870 177.584 0.068 0.000 1.169 105 A CA 1.435 53.507 52.037 0.059 0.000 0.635 105 A CB -0.466 18.553 19.000 0.031 0.000 0.810 105 A HN 0.475 nan 8.150 nan 0.000 0.446 106 Q N -0.640 119.197 119.800 0.063 0.000 2.123 106 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 106 Q C 1.942 177.983 176.000 0.068 0.000 0.966 106 Q CA 1.281 57.121 55.803 0.061 0.000 0.845 106 Q CB -0.236 28.540 28.738 0.063 0.000 0.907 106 Q HN 0.750 nan 8.270 nan 0.000 0.439 107 I N 0.569 121.194 120.570 0.091 0.000 2.353 107 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 107 I C 1.901 178.104 176.117 0.143 0.000 1.119 107 I CA 1.180 62.546 61.300 0.110 0.000 1.417 107 I CB -0.189 37.893 38.000 0.138 0.000 1.078 107 I HN 0.185 nan 8.210 nan 0.000 0.421 108 D N 1.159 121.628 120.400 0.116 0.000 2.117 108 D HA -0.251 4.389 4.640 -0.000 0.000 0.197 108 D C 2.234 178.701 176.300 0.278 0.000 0.987 108 D CA 1.361 55.454 54.000 0.156 0.000 0.829 108 D CB 0.075 40.970 40.800 0.159 0.000 0.961 108 D HN 0.098 nan 8.370 nan 0.000 0.460 109 K N 0.003 120.523 120.400 0.200 0.000 2.026 109 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 109 K C 2.191 178.878 176.600 0.144 0.000 1.048 109 K CA 1.149 57.549 56.287 0.189 0.000 0.929 109 K CB -0.157 32.413 32.500 0.116 0.000 0.713 109 K HN 0.234 nan 8.250 nan 0.000 0.439 110 I N 0.532 121.121 120.570 0.031 0.000 2.226 110 I HA -0.251 3.918 4.170 -0.000 0.000 0.245 110 I C 2.230 178.318 176.117 -0.047 0.000 1.100 110 I CA 0.971 62.156 61.300 -0.191 0.000 1.374 110 I CB -0.282 37.430 38.000 -0.479 0.000 1.057 110 I HN 0.185 nan 8.210 nan 0.000 0.413 111 F N 0.918 120.840 119.950 -0.048 0.000 2.095 111 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 111 F C 2.026 177.618 175.800 -0.346 0.000 1.104 111 F CA 1.739 59.592 58.000 -0.246 0.000 1.232 111 F CB -0.483 38.194 39.000 -0.537 0.000 0.987 111 F HN -0.005 nan 8.300 nan 0.000 0.475 112 W N 0.804 122.147 121.300 0.071 0.000 2.519 112 W HA -0.030 4.630 4.660 -0.000 0.000 0.266 112 W C 2.280 178.770 176.519 -0.048 0.000 1.253 112 W CA 0.868 58.205 57.345 -0.014 0.000 1.274 112 W CB -0.318 29.200 29.460 0.095 0.000 1.114 112 W HN 0.065 nan 8.180 nan 0.000 0.596 113 E N -0.519 119.774 120.200 0.155 0.000 2.208 113 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 113 E C 2.163 178.819 176.600 0.094 0.000 0.988 113 E CA 1.675 58.162 56.400 0.145 0.000 0.828 113 E CB -0.214 29.604 29.700 0.196 0.000 0.763 113 E HN 0.268 nan 8.360 nan 0.000 0.478 114 T N -1.173 113.365 114.554 -0.027 0.000 3.067 114 T HA 0.073 4.423 4.350 -0.000 0.000 0.261 114 T C 1.679 176.325 174.700 -0.090 0.000 1.110 114 T CA 0.280 62.330 62.100 -0.083 0.000 1.113 114 T CB 0.194 68.845 68.868 -0.362 0.000 0.917 114 T HN -0.138 nan 8.240 nan 0.000 0.499 115 K N 0.515 120.831 120.400 -0.140 0.000 2.356 115 K HA 0.223 4.543 4.320 -0.000 0.000 0.195 115 K C 0.841 177.475 176.600 0.057 0.000 1.037 115 K CA 0.205 56.442 56.287 -0.084 0.000 1.014 115 K CB 0.193 32.588 32.500 -0.176 0.000 0.815 115 K HN 0.307 nan 8.250 nan 0.000 0.507 116 K N 0.000 120.449 120.400 0.082 0.000 2.780 116 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 116 K CA 0.000 56.339 56.287 0.086 0.000 0.838 116 K CB 0.000 32.556 32.500 0.092 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543