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_B DATA FIRST_RESID 6 DATA SEQUENCE CGVYDPAQAR IEAESVKAVQ EKMAGNDDPH FQTRATVIKE QRAELAKHHV DATA SEQUENCE SVLWSDYFKP PHFEKYPELH QLVNDTLKAM SAAKGSKDPA TGQKALDYIA DATA SEQUENCE QIDKIFWETK KA 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 174.971 174.990 -0.032 0.000 1.270 6 C CA 0.000 58.996 59.018 -0.037 0.000 1.963 6 C CB 0.000 27.678 27.740 -0.103 0.000 2.134 7 G N 0.827 109.589 108.800 -0.063 0.000 2.184 7 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.206 7 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.206 7 G C -0.282 174.591 174.900 -0.046 0.000 0.995 7 G CA 0.265 45.394 45.100 0.049 0.000 0.651 7 G HN 1.461 nan 8.290 nan 0.000 0.511 8 V N 1.767 121.492 119.914 -0.314 0.000 2.304 8 V HA 0.647 4.767 4.120 -0.000 0.000 0.269 8 V C -0.312 175.481 176.094 -0.502 0.000 1.036 8 V CA -0.533 61.612 62.300 -0.258 0.000 0.840 8 V CB 0.034 31.760 31.823 -0.162 0.000 1.036 8 V HN 0.281 nan 8.190 nan 0.000 0.466 9 Y N 2.026 122.323 120.300 -0.006 0.000 2.536 9 Y HA 0.736 5.286 4.550 -0.001 0.000 0.347 9 Y C -0.050 175.687 175.900 -0.272 0.000 1.000 9 Y CA -0.931 57.099 58.100 -0.117 0.000 1.051 9 Y CB 2.343 40.741 38.460 -0.104 0.000 1.259 9 Y HN 0.466 nan 8.280 nan 0.000 0.468 10 D N 1.737 121.943 120.400 -0.323 0.000 2.871 10 D HA 0.221 4.861 4.640 -0.000 0.000 0.209 10 D C -2.535 173.418 176.300 -0.577 0.000 1.292 10 D CA -1.674 51.973 54.000 -0.588 0.000 0.869 10 D CB 2.784 43.460 40.800 -0.206 0.000 1.663 10 D HN 0.155 nan 8.370 nan 0.000 0.557 11 P HA 0.018 nan 4.420 nan 0.000 0.228 11 P C 0.998 178.169 177.300 -0.214 0.000 1.151 11 P CA 0.646 63.483 63.100 -0.437 0.000 0.770 11 P CB 0.316 31.756 31.700 -0.433 0.000 0.786 12 A N -0.142 122.574 122.820 -0.174 0.000 2.019 12 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 12 A C 2.180 179.690 177.584 -0.124 0.000 1.164 12 A CA 1.396 53.380 52.037 -0.089 0.000 0.644 12 A CB -0.939 18.037 19.000 -0.040 0.000 0.805 12 A HN 0.227 nan 8.150 nan 0.000 0.449 13 Q N -0.756 118.909 119.800 -0.225 0.000 2.079 13 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 13 Q C 2.458 178.310 176.000 -0.246 0.000 0.974 13 Q CA 1.340 56.920 55.803 -0.373 0.000 0.840 13 Q CB -0.339 27.947 28.738 -0.753 0.000 0.898 13 Q HN 0.695 nan 8.270 nan 0.000 0.430 14 A N 1.348 124.093 122.820 -0.125 0.000 1.897 14 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 14 A C 2.066 179.672 177.584 0.035 0.000 1.181 14 A CA 1.341 53.408 52.037 0.050 0.000 0.620 14 A CB -0.454 18.574 19.000 0.047 0.000 0.821 14 A HN 0.211 nan 8.150 nan 0.000 0.443 15 R N -0.264 120.232 120.500 -0.006 0.000 2.073 15 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 15 R C 1.901 178.209 176.300 0.012 0.000 1.134 15 R CA 1.745 57.850 56.100 0.008 0.000 0.952 15 R CB -0.413 29.887 30.300 0.001 0.000 0.850 15 R HN 0.518 nan 8.270 nan 0.000 0.433 16 I N 1.078 121.647 120.570 -0.002 0.000 2.226 16 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 16 I C 2.102 178.234 176.117 0.026 0.000 1.100 16 I CA 1.210 62.513 61.300 0.006 0.000 1.374 16 I CB -0.207 37.787 38.000 -0.010 0.000 1.057 16 I HN 0.206 nan 8.210 nan 0.000 0.413 17 E N 0.796 121.025 120.200 0.050 0.000 2.152 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 17 E C 2.305 178.935 176.600 0.051 0.000 0.983 17 E CA 1.321 57.762 56.400 0.069 0.000 0.818 17 E CB -0.268 29.510 29.700 0.131 0.000 0.758 17 E HN 0.506 nan 8.360 nan 0.000 0.467 18 A N 1.152 124.001 122.820 0.049 0.000 1.968 18 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 18 A C 2.003 179.606 177.584 0.031 0.000 1.169 18 A CA 1.006 53.068 52.037 0.041 0.000 0.638 18 A CB -0.264 18.764 19.000 0.046 0.000 0.812 18 A HN 0.150 nan 8.150 nan 0.000 0.446 19 E N -0.138 120.078 120.200 0.027 0.000 2.106 19 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 19 E C 2.138 178.750 176.600 0.020 0.000 0.984 19 E CA 1.133 57.546 56.400 0.022 0.000 0.806 19 E CB -0.043 29.668 29.700 0.017 0.000 0.750 19 E HN 0.569 nan 8.360 nan 0.000 0.458 20 S N 0.175 115.888 115.700 0.021 0.000 2.402 20 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 20 S C 2.108 176.715 174.600 0.012 0.000 1.021 20 S CA 0.590 58.800 58.200 0.017 0.000 0.974 20 S CB 0.017 63.227 63.200 0.017 0.000 0.800 20 S HN 0.060 nan 8.310 nan 0.000 0.484 21 V N 1.903 121.825 119.914 0.014 0.000 2.307 21 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 21 V C 2.441 178.542 176.094 0.011 0.000 1.045 21 V CA 1.594 63.899 62.300 0.009 0.000 1.024 21 V CB -0.442 31.389 31.823 0.014 0.000 0.651 21 V HN 0.407 nan 8.190 nan 0.000 0.449 22 K N 0.048 120.458 120.400 0.018 0.000 2.097 22 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 22 K C 2.189 178.802 176.600 0.022 0.000 1.050 22 K CA 1.426 57.725 56.287 0.020 0.000 0.938 22 K CB -0.257 32.255 32.500 0.021 0.000 0.718 22 K HN 0.432 nan 8.250 nan 0.000 0.442 23 A N 0.599 123.432 122.820 0.022 0.000 1.933 23 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 23 A C 2.179 179.786 177.584 0.038 0.000 1.175 23 A CA 1.333 53.388 52.037 0.029 0.000 0.628 23 A CB -0.425 18.592 19.000 0.028 0.000 0.814 23 A HN 0.161 nan 8.150 nan 0.000 0.444 24 V N -0.236 119.691 119.914 0.022 0.000 2.379 24 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 24 V C 2.589 178.697 176.094 0.024 0.000 1.044 24 V CA 2.138 64.444 62.300 0.010 0.000 1.036 24 V CB -0.820 30.983 31.823 -0.034 0.000 0.664 24 V HN 0.636 nan 8.190 nan 0.000 0.453 25 Q N -0.356 119.455 119.800 0.019 0.000 2.135 25 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 25 Q C 2.233 178.258 176.000 0.042 0.000 0.981 25 Q CA 1.834 57.652 55.803 0.024 0.000 0.856 25 Q CB -0.125 28.624 28.738 0.018 0.000 0.902 25 Q HN 0.704 nan 8.270 nan 0.000 0.425 26 E N 0.144 120.371 120.200 0.045 0.000 2.107 26 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 26 E C 1.854 178.497 176.600 0.073 0.000 0.982 26 E CA 0.543 56.972 56.400 0.049 0.000 0.809 26 E CB 0.193 29.916 29.700 0.039 0.000 0.756 26 E HN 0.087 nan 8.360 nan 0.000 0.459 27 K N 0.309 120.776 120.400 0.111 0.000 2.217 27 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 27 K C 1.926 178.693 176.600 0.278 0.000 1.051 27 K CA 0.792 57.193 56.287 0.191 0.000 0.952 27 K CB -0.047 32.633 32.500 0.300 0.000 0.736 27 K HN 0.245 nan 8.250 nan 0.000 0.453 28 M N -0.105 119.624 119.600 0.216 0.000 2.296 28 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 28 M C 2.081 178.459 176.300 0.131 0.000 1.064 28 M CA 1.158 56.578 55.300 0.201 0.000 1.109 28 M CB -0.208 32.449 32.600 0.095 0.000 1.396 28 M HN 0.033 nan 8.290 nan 0.000 0.430 29 A N -0.016 122.856 122.820 0.087 0.000 2.067 29 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 29 A C 2.216 179.821 177.584 0.035 0.000 1.156 29 A CA 1.454 53.522 52.037 0.052 0.000 0.683 29 A CB -0.840 18.182 19.000 0.037 0.000 0.808 29 A HN 0.518 nan 8.150 nan 0.000 0.455 30 G N -0.654 108.165 108.800 0.031 0.000 2.486 30 G HA2 0.014 3.973 3.960 -0.000 0.000 0.210 30 G HA3 0.014 3.973 3.960 -0.000 0.000 0.210 30 G C 0.581 175.451 174.900 -0.050 0.000 1.168 30 G CA 0.171 45.263 45.100 -0.014 0.000 0.820 30 G HN 0.429 nan 8.290 nan 0.000 0.544 31 N N 1.204 119.854 118.700 -0.083 0.000 2.425 31 N HA 0.139 4.879 4.740 -0.000 0.000 0.268 31 N C 0.159 175.675 175.510 0.009 0.000 0.991 31 N CA -0.505 52.455 53.050 -0.150 0.000 0.931 31 N CB 1.570 39.727 38.487 -0.550 0.000 1.130 31 N HN 0.287 nan 8.380 nan 0.000 0.493 32 D N 1.093 121.500 120.400 0.011 0.000 2.339 32 D HA -0.071 4.569 4.640 -0.000 0.000 0.217 32 D C -0.377 175.967 176.300 0.074 0.000 1.050 32 D CA -0.269 53.761 54.000 0.051 0.000 0.856 32 D CB -0.036 40.781 40.800 0.028 0.000 0.922 32 D HN 0.447 nan 8.370 nan 0.000 0.518 33 D N 1.692 122.140 120.400 0.080 0.000 2.472 33 D HA -0.005 4.635 4.640 -0.000 0.000 0.248 33 D C -1.497 174.902 176.300 0.164 0.000 1.174 33 D CA -1.229 52.839 54.000 0.114 0.000 0.883 33 D CB 1.541 42.411 40.800 0.116 0.000 1.149 33 D HN -0.110 nan 8.370 nan 0.000 0.488 34 P HA -0.184 nan 4.420 nan 0.000 0.217 34 P C 0.734 178.126 177.300 0.154 0.000 1.148 34 P CA 1.112 64.283 63.100 0.119 0.000 0.828 34 P CB 0.095 31.850 31.700 0.092 0.000 0.783 35 H N -1.795 117.324 119.070 0.081 0.000 2.363 35 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 35 H C 1.741 177.124 175.328 0.091 0.000 1.074 35 H CA 1.266 57.358 56.048 0.073 0.000 1.354 35 H CB -0.966 28.840 29.762 0.075 0.000 1.397 35 H HN 0.037 nan 8.280 nan 0.000 0.516 36 F N 0.650 120.576 119.950 -0.040 0.000 2.146 36 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 36 F C 2.280 178.036 175.800 -0.074 0.000 1.096 36 F CA 1.087 59.034 58.000 -0.089 0.000 1.275 36 F CB 0.012 38.999 39.000 -0.022 0.000 1.008 36 F HN 0.134 nan 8.300 nan 0.000 0.480 37 Q N -0.102 119.738 119.800 0.067 0.000 2.135 37 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 37 Q C 2.180 178.116 176.000 -0.107 0.000 0.981 37 Q CA 2.200 57.999 55.803 -0.007 0.000 0.856 37 Q CB -0.924 27.851 28.738 0.061 0.000 0.902 37 Q HN 0.401 nan 8.270 nan 0.000 0.425 38 T N 0.618 115.112 114.554 -0.100 0.000 2.770 38 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 38 T C 1.895 176.483 174.700 -0.186 0.000 1.039 38 T CA 0.718 62.754 62.100 -0.106 0.000 1.142 38 T CB -0.055 68.786 68.868 -0.045 0.000 0.868 38 T HN 0.241 nan 8.240 nan 0.000 0.435 39 R N 0.919 121.237 120.500 -0.303 0.000 2.096 39 R HA 0.011 4.350 4.340 -0.000 0.000 0.235 39 R C 2.771 178.867 176.300 -0.340 0.000 1.127 39 R CA 1.290 57.188 56.100 -0.337 0.000 0.968 39 R CB -0.450 29.586 30.300 -0.440 0.000 0.861 39 R HN 0.366 nan 8.270 nan 0.000 0.440 40 A N 0.219 122.761 122.820 -0.463 0.000 1.930 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 40 A C 2.147 179.601 177.584 -0.218 0.000 1.175 40 A CA 1.780 53.568 52.037 -0.414 0.000 0.627 40 A CB -0.636 18.050 19.000 -0.523 0.000 0.815 40 A HN 0.253 nan 8.150 nan 0.000 0.443 41 T N -0.305 114.146 114.554 -0.171 0.000 2.746 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 41 T C 1.890 176.536 174.700 -0.090 0.000 1.039 41 T CA 1.543 63.581 62.100 -0.103 0.000 1.142 41 T CB -0.387 68.435 68.868 -0.076 0.000 0.866 41 T HN 0.161 nan 8.240 nan 0.000 0.444 42 V N 1.350 121.201 119.914 -0.104 0.000 2.295 42 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 42 V C 2.373 178.420 176.094 -0.078 0.000 1.049 42 V CA 1.522 63.772 62.300 -0.083 0.000 1.024 42 V CB -0.582 31.188 31.823 -0.088 0.000 0.648 42 V HN 0.470 nan 8.190 nan 0.000 0.447 43 I N -0.171 120.339 120.570 -0.101 0.000 2.226 43 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 43 I C 2.556 178.636 176.117 -0.062 0.000 1.100 43 I CA 1.790 63.040 61.300 -0.083 0.000 1.374 43 I CB -0.382 37.555 38.000 -0.104 0.000 1.057 43 I HN 0.266 nan 8.210 nan 0.000 0.413 44 K N 1.023 121.381 120.400 -0.069 0.000 2.057 44 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 44 K C 2.067 178.647 176.600 -0.033 0.000 1.049 44 K CA 1.690 57.949 56.287 -0.046 0.000 0.931 44 K CB 0.013 32.484 32.500 -0.048 0.000 0.714 44 K HN 0.073 nan 8.250 nan 0.000 0.440 45 E N 0.696 120.873 120.200 -0.038 0.000 2.077 45 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 45 E C 1.965 178.548 176.600 -0.027 0.000 0.989 45 E CA 1.671 58.053 56.400 -0.031 0.000 0.800 45 E CB 0.092 29.772 29.700 -0.034 0.000 0.746 45 E HN 0.383 nan 8.360 nan 0.000 0.452 46 Q N -0.731 119.050 119.800 -0.031 0.000 2.083 46 Q HA -0.073 4.266 4.340 -0.000 0.000 0.198 46 Q C 2.241 178.229 176.000 -0.020 0.000 0.969 46 Q CA 1.076 56.861 55.803 -0.030 0.000 0.838 46 Q CB -0.010 28.709 28.738 -0.033 0.000 0.900 46 Q HN -0.010 nan 8.270 nan 0.000 0.436 47 R N 0.567 121.059 120.500 -0.014 0.000 2.092 47 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 47 R C 1.979 178.287 176.300 0.013 0.000 1.119 47 R CA 1.358 57.461 56.100 0.004 0.000 0.970 47 R CB -0.789 29.513 30.300 0.003 0.000 0.864 47 R HN 0.296 nan 8.270 nan 0.000 0.440 48 A N 0.004 122.826 122.820 0.003 0.000 1.930 48 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 48 A C 1.991 179.578 177.584 0.006 0.000 1.175 48 A CA 1.492 53.533 52.037 0.007 0.000 0.627 48 A CB -0.302 18.697 19.000 -0.002 0.000 0.815 48 A HN 0.237 nan 8.150 nan 0.000 0.443 49 E N -0.746 119.451 120.200 -0.005 0.000 2.152 49 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 49 E C 1.710 178.305 176.600 -0.008 0.000 0.983 49 E CA 0.510 56.905 56.400 -0.008 0.000 0.818 49 E CB -0.190 29.498 29.700 -0.021 0.000 0.758 49 E HN 0.404 nan 8.360 nan 0.000 0.467 50 L N -0.197 121.015 121.223 -0.019 0.000 2.109 50 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 50 L C 2.015 178.878 176.870 -0.013 0.000 1.086 50 L CA 1.700 56.506 54.840 -0.057 0.000 0.760 50 L CB -0.751 41.292 42.059 -0.026 0.000 0.910 50 L HN 0.161 nan 8.230 nan 0.000 0.437 51 A N -0.967 121.893 122.820 0.067 0.000 1.930 51 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 51 A C 2.329 179.962 177.584 0.082 0.000 1.175 51 A CA 1.674 53.780 52.037 0.116 0.000 0.627 51 A CB -0.380 18.667 19.000 0.079 0.000 0.815 51 A HN 0.414 nan 8.150 nan 0.000 0.443 52 K N -1.491 118.935 120.400 0.043 0.000 2.097 52 K HA -0.151 4.168 4.320 -0.000 0.000 0.205 52 K C 2.057 178.681 176.600 0.039 0.000 1.050 52 K CA 1.501 57.805 56.287 0.028 0.000 0.938 52 K CB -0.293 32.213 32.500 0.011 0.000 0.718 52 K HN 0.742 nan 8.250 nan 0.000 0.442 53 H N 0.584 119.611 119.070 -0.071 0.000 2.293 53 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 53 H C 1.968 177.270 175.328 -0.043 0.000 1.082 53 H CA 1.853 57.843 56.048 -0.097 0.000 1.308 53 H CB 0.026 29.658 29.762 -0.215 0.000 1.375 53 H HN 0.238 nan 8.280 nan 0.000 0.495 54 H N -0.689 118.389 119.070 0.014 0.000 2.387 54 H HA -0.092 4.463 4.556 -0.000 0.000 0.299 54 H C 2.601 177.911 175.328 -0.031 0.000 1.090 54 H CA 1.464 57.494 56.048 -0.030 0.000 1.332 54 H CB -0.444 29.339 29.762 0.034 0.000 1.386 54 H HN 0.284 nan 8.280 nan 0.000 0.516 55 V N 0.129 120.111 119.914 0.113 0.000 2.358 55 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 55 V C 2.685 178.855 176.094 0.126 0.000 1.047 55 V CA 1.857 64.213 62.300 0.094 0.000 1.035 55 V CB -0.558 31.295 31.823 0.050 0.000 0.658 55 V HN 0.366 nan 8.190 nan 0.000 0.452 56 S N -0.594 115.154 115.700 0.079 0.000 2.383 56 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 56 S C 1.955 176.667 174.600 0.186 0.000 1.026 56 S CA 1.524 59.817 58.200 0.154 0.000 0.981 56 S CB -0.100 63.150 63.200 0.084 0.000 0.818 56 S HN 0.332 nan 8.310 nan 0.000 0.472 57 V N 1.919 121.845 119.914 0.020 0.000 2.358 57 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 57 V C 2.318 178.430 176.094 0.030 0.000 1.047 57 V CA 1.591 63.891 62.300 0.000 0.000 1.035 57 V CB -0.590 31.192 31.823 -0.067 0.000 0.658 57 V HN 0.460 nan 8.190 nan 0.000 0.452 58 L N -1.592 119.677 121.223 0.078 0.000 2.046 58 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 58 L C 2.316 179.382 176.870 0.327 0.000 1.077 58 L CA 2.180 57.051 54.840 0.051 0.000 0.747 58 L CB -0.537 41.578 42.059 0.094 0.000 0.896 58 L HN 0.532 nan 8.230 nan 0.000 0.432 59 W N 0.821 122.304 121.300 0.306 0.000 2.358 59 W HA -0.224 4.436 4.660 -0.000 0.000 0.303 59 W C 2.859 179.615 176.519 0.394 0.000 1.208 59 W CA 1.842 59.465 57.345 0.464 0.000 1.274 59 W CB -0.168 29.466 29.460 0.290 0.000 1.138 59 W HN 0.245 nan 8.180 nan 0.000 0.515 60 S N -1.415 114.389 115.700 0.173 0.000 2.441 60 S HA -0.042 4.428 4.470 -0.000 0.000 0.224 60 S C 1.311 175.881 174.600 -0.050 0.000 1.043 60 S CA 1.136 59.299 58.200 -0.061 0.000 0.948 60 S CB -0.408 62.793 63.200 0.002 0.000 0.810 60 S HN 0.123 nan 8.310 nan 0.000 0.504 61 D N -0.063 120.294 120.400 -0.073 0.000 2.262 61 D HA 0.153 4.792 4.640 -0.000 0.000 0.212 61 D C 1.535 177.619 176.300 -0.361 0.000 0.964 61 D CA 0.729 54.632 54.000 -0.161 0.000 0.875 61 D CB -0.377 40.373 40.800 -0.083 0.000 0.996 61 D HN 0.471 nan 8.370 nan 0.000 0.497 62 Y N 0.848 120.745 120.300 -0.672 0.000 2.163 62 Y HA 0.132 4.682 4.550 -0.000 0.000 0.288 62 Y C 0.263 175.945 175.900 -0.363 0.000 1.112 62 Y CA 0.311 57.984 58.100 -0.711 0.000 1.104 62 Y CB -0.412 37.501 38.460 -0.912 0.000 1.016 62 Y HN -0.271 nan 8.280 nan 0.000 0.497 63 F N 3.419 123.245 119.950 -0.207 0.000 2.590 63 F HA 0.094 4.621 4.527 -0.001 0.000 0.389 63 F C 0.509 176.145 175.800 -0.274 0.000 1.049 63 F CA 0.239 58.089 58.000 -0.250 0.000 1.199 63 F CB 0.217 39.075 39.000 -0.236 0.000 1.058 63 F HN -0.002 nan 8.300 nan 0.000 0.556 64 K N 5.101 125.447 120.400 -0.089 0.000 2.132 64 K HA 0.264 4.584 4.320 -0.000 0.000 0.241 64 K C -1.743 174.678 176.600 -0.298 0.000 1.000 64 K CA -1.675 54.457 56.287 -0.259 0.000 0.911 64 K CB 0.858 33.111 32.500 -0.412 0.000 1.093 64 K HN 0.154 nan 8.250 nan 0.000 0.460 65 P HA -0.133 nan 4.420 nan 0.000 0.216 65 P C -1.781 175.501 177.300 -0.030 0.000 1.150 65 P CA 1.426 64.573 63.100 0.078 0.000 0.843 65 P CB -0.487 31.246 31.700 0.055 0.000 0.787 66 P HA -0.076 nan 4.420 nan 0.000 0.229 66 P C 0.990 178.207 177.300 -0.137 0.000 1.160 66 P CA 1.168 64.171 63.100 -0.163 0.000 0.777 66 P CB -0.390 31.183 31.700 -0.212 0.000 0.814 67 H N -2.213 116.730 119.070 -0.211 0.000 2.423 67 H HA -0.002 4.554 4.556 -0.000 0.000 0.297 67 H C 1.284 176.478 175.328 -0.223 0.000 1.075 67 H CA 0.741 56.661 56.048 -0.214 0.000 1.342 67 H CB -0.453 29.099 29.762 -0.350 0.000 1.395 67 H HN 0.188 nan 8.280 nan 0.000 0.530 68 F N 0.577 120.570 119.950 0.072 0.000 2.558 68 F HA -0.017 4.510 4.527 -0.001 0.000 0.298 68 F C 2.079 177.870 175.800 -0.015 0.000 1.119 68 F CA 0.416 58.379 58.000 -0.061 0.000 1.451 68 F CB 0.213 39.108 39.000 -0.175 0.000 1.091 68 F HN 0.172 nan 8.300 nan 0.000 0.563 69 E N 0.516 120.790 120.200 0.123 0.000 2.060 69 E HA -0.150 4.200 4.350 -0.000 0.000 0.189 69 E C 2.022 178.609 176.600 -0.021 0.000 0.974 69 E CA 0.554 56.986 56.400 0.053 0.000 0.808 69 E CB -0.062 29.648 29.700 0.017 0.000 0.768 69 E HN 0.244 nan 8.360 nan 0.000 0.453 70 K N 0.151 120.496 120.400 -0.091 0.000 2.148 70 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 70 K C -0.194 176.108 176.600 -0.497 0.000 1.050 70 K CA 0.964 57.063 56.287 -0.313 0.000 0.942 70 K CB 0.230 32.490 32.500 -0.401 0.000 0.724 70 K HN 0.076 nan 8.250 nan 0.000 0.446 71 Y N 0.317 120.616 120.300 -0.001 0.000 2.787 71 Y HA 0.243 4.793 4.550 -0.001 0.000 0.352 71 Y C -1.970 173.944 175.900 0.024 0.000 1.027 71 Y CA -2.135 55.960 58.100 -0.009 0.000 1.219 71 Y CB 1.599 40.019 38.460 -0.067 0.000 1.110 71 Y HN 0.069 nan 8.280 nan 0.000 0.614 72 P HA -0.172 nan 4.420 nan 0.000 0.230 72 P C 0.813 178.193 177.300 0.134 0.000 1.158 72 P CA 1.286 64.463 63.100 0.128 0.000 0.769 72 P CB 0.518 32.272 31.700 0.089 0.000 0.807 73 E N -0.129 120.152 120.200 0.134 0.000 2.400 73 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 73 E C 1.864 178.523 176.600 0.100 0.000 1.012 73 E CA 0.014 56.481 56.400 0.112 0.000 0.875 73 E CB -0.988 28.774 29.700 0.103 0.000 0.859 73 E HN 0.103 nan 8.360 nan 0.000 0.498 74 L N 2.000 123.282 121.223 0.098 0.000 2.043 74 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 74 L C 2.327 179.269 176.870 0.120 0.000 1.075 74 L CA 1.843 56.712 54.840 0.049 0.000 0.752 74 L CB -0.807 41.240 42.059 -0.020 0.000 0.891 74 L HN 0.153 nan 8.230 nan 0.000 0.432 75 H N -1.167 118.023 119.070 0.200 0.000 2.290 75 H HA -0.181 4.374 4.556 -0.000 0.000 0.298 75 H C 2.217 177.485 175.328 -0.100 0.000 1.087 75 H CA 1.887 58.006 56.048 0.118 0.000 1.291 75 H CB -0.202 29.617 29.762 0.095 0.000 1.369 75 H HN 0.380 nan 8.280 nan 0.000 0.492 76 Q N 0.611 120.464 119.800 0.089 0.000 2.119 76 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 76 Q C 2.367 178.323 176.000 -0.074 0.000 0.972 76 Q CA 0.704 56.497 55.803 -0.016 0.000 0.847 76 Q CB -0.461 28.290 28.738 0.022 0.000 0.903 76 Q HN 0.324 nan 8.270 nan 0.000 0.433 77 L N -0.730 120.475 121.223 -0.030 0.000 2.017 77 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 77 L C 1.988 178.773 176.870 -0.142 0.000 1.073 77 L CA 1.563 56.384 54.840 -0.033 0.000 0.745 77 L CB -0.691 41.387 42.059 0.032 0.000 0.894 77 L HN 0.123 nan 8.230 nan 0.000 0.432 78 V N 0.266 120.074 119.914 -0.176 0.000 2.427 78 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 78 V C 2.518 178.391 176.094 -0.368 0.000 1.051 78 V CA 1.961 64.097 62.300 -0.274 0.000 1.048 78 V CB -0.969 30.603 31.823 -0.418 0.000 0.666 78 V HN 0.621 nan 8.190 nan 0.000 0.456 79 N N 0.168 118.632 118.700 -0.393 0.000 2.142 79 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 79 N C 1.475 176.795 175.510 -0.316 0.000 1.023 79 N CA 1.604 54.441 53.050 -0.355 0.000 0.852 79 N CB -0.033 38.273 38.487 -0.301 0.000 0.998 79 N HN 0.437 nan 8.380 nan 0.000 0.424 80 D N -0.286 119.895 120.400 -0.364 0.000 2.178 80 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 80 D C 1.653 177.502 176.300 -0.751 0.000 0.974 80 D CA 0.998 54.675 54.000 -0.538 0.000 0.841 80 D CB -0.446 39.971 40.800 -0.638 0.000 0.953 80 D HN 0.288 nan 8.370 nan 0.000 0.478 81 T N 0.956 115.140 114.554 -0.615 0.000 2.737 81 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 81 T C 2.229 176.796 174.700 -0.221 0.000 1.038 81 T CA 0.516 62.384 62.100 -0.386 0.000 1.144 81 T CB -0.230 68.543 68.868 -0.159 0.000 0.866 81 T HN 0.123 nan 8.240 nan 0.000 0.434 82 L N 0.361 121.457 121.223 -0.212 0.000 2.083 82 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 82 L C 2.656 179.447 176.870 -0.131 0.000 1.083 82 L CA 1.373 56.124 54.840 -0.147 0.000 0.752 82 L CB -0.427 41.533 42.059 -0.165 0.000 0.899 82 L HN 0.211 nan 8.230 nan 0.000 0.433 83 K N -0.150 120.148 120.400 -0.170 0.000 2.155 83 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 83 K C 2.225 178.766 176.600 -0.098 0.000 1.052 83 K CA 1.071 57.280 56.287 -0.129 0.000 0.948 83 K CB -0.122 32.293 32.500 -0.142 0.000 0.728 83 K HN 0.255 nan 8.250 nan 0.000 0.448 84 A N 1.036 123.779 122.820 -0.128 0.000 1.930 84 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 84 A C 2.058 179.641 177.584 -0.003 0.000 1.175 84 A CA 1.183 53.200 52.037 -0.033 0.000 0.627 84 A CB -0.252 18.760 19.000 0.021 0.000 0.815 84 A HN 0.114 nan 8.150 nan 0.000 0.443 85 M N -0.005 119.581 119.600 -0.024 0.000 2.175 85 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 85 M C 2.219 178.512 176.300 -0.012 0.000 1.063 85 M CA 1.419 56.715 55.300 -0.006 0.000 1.119 85 M CB -1.347 31.248 32.600 -0.009 0.000 1.377 85 M HN 0.400 nan 8.290 nan 0.000 0.415 86 S N 0.604 116.288 115.700 -0.027 0.000 2.402 86 S HA -0.010 4.460 4.470 -0.000 0.000 0.229 86 S C 2.008 176.598 174.600 -0.016 0.000 1.021 86 S CA 1.090 59.275 58.200 -0.025 0.000 0.974 86 S CB -0.204 62.975 63.200 -0.036 0.000 0.800 86 S HN 0.557 nan 8.310 nan 0.000 0.484 87 A N 1.426 124.239 122.820 -0.012 0.000 1.930 87 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 87 A C 2.308 179.894 177.584 0.004 0.000 1.175 87 A CA 1.469 53.504 52.037 -0.002 0.000 0.627 87 A CB -0.896 18.107 19.000 0.006 0.000 0.815 87 A HN 0.493 nan 8.150 nan 0.000 0.443 88 A N -0.224 122.601 122.820 0.008 0.000 1.930 88 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 88 A C 2.092 179.678 177.584 0.002 0.000 1.175 88 A CA 1.838 53.882 52.037 0.011 0.000 0.627 88 A CB -0.401 18.610 19.000 0.019 0.000 0.815 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.641 119.758 120.400 -0.003 0.000 2.097 89 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 89 K C 1.610 178.204 176.600 -0.011 0.000 1.049 89 K CA 1.302 57.583 56.287 -0.009 0.000 0.933 89 K CB -0.348 32.145 32.500 -0.011 0.000 0.717 89 K HN 0.409 nan 8.250 nan 0.000 0.442 90 G N -0.280 108.515 108.800 -0.008 0.000 3.042 90 G HA2 0.017 3.976 3.960 -0.000 0.000 0.212 90 G HA3 0.017 3.976 3.960 -0.000 0.000 0.212 90 G C -0.091 174.806 174.900 -0.004 0.000 1.166 90 G CA -0.164 44.932 45.100 -0.008 0.000 0.767 90 G HN 0.214 nan 8.290 nan 0.000 0.546 91 S N -1.054 114.645 115.700 -0.002 0.000 2.568 91 S HA 0.504 4.974 4.470 -0.000 0.000 0.293 91 S C 0.619 175.220 174.600 0.003 0.000 1.089 91 S CA -0.731 57.470 58.200 0.002 0.000 0.945 91 S CB 1.761 64.965 63.200 0.007 0.000 1.077 91 S HN 0.099 nan 8.310 nan 0.000 0.485 92 K N 0.769 121.172 120.400 0.006 0.000 2.361 92 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 92 K C -0.400 176.209 176.600 0.015 0.000 1.032 92 K CA -0.069 56.224 56.287 0.010 0.000 1.048 92 K CB 0.116 32.624 32.500 0.014 0.000 0.842 92 K HN 0.525 nan 8.250 nan 0.000 0.526 93 D N 1.776 122.184 120.400 0.014 0.000 2.371 93 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 93 D C -1.956 174.354 176.300 0.016 0.000 1.193 93 D CA -2.261 51.748 54.000 0.015 0.000 0.881 93 D CB 1.546 42.355 40.800 0.014 0.000 1.143 93 D HN -0.155 nan 8.370 nan 0.000 0.473 94 P HA -0.094 nan 4.420 nan 0.000 0.219 94 P C 0.849 178.159 177.300 0.017 0.000 1.146 94 P CA 1.161 64.271 63.100 0.018 0.000 0.808 94 P CB 0.205 31.916 31.700 0.018 0.000 0.779 95 A N -0.350 122.479 122.820 0.015 0.000 1.972 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 95 A C 2.224 179.820 177.584 0.020 0.000 1.169 95 A CA 2.351 54.396 52.037 0.014 0.000 0.635 95 A CB -1.855 17.152 19.000 0.011 0.000 0.810 95 A HN 0.343 nan 8.150 nan 0.000 0.446 96 T N -3.171 111.397 114.554 0.023 0.000 2.857 96 T HA 0.080 4.429 4.350 -0.000 0.000 0.266 96 T C 1.900 176.623 174.700 0.038 0.000 1.048 96 T CA 1.435 63.554 62.100 0.032 0.000 1.139 96 T CB -0.741 68.142 68.868 0.026 0.000 0.874 96 T HN 0.354 nan 8.240 nan 0.000 0.455 97 G N 0.833 109.651 108.800 0.029 0.000 2.408 97 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 97 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 97 G C 1.651 176.572 174.900 0.035 0.000 1.150 97 G CA 0.872 45.990 45.100 0.031 0.000 0.776 97 G HN 0.529 nan 8.290 nan 0.000 0.542 98 Q N 0.642 120.458 119.800 0.027 0.000 2.119 98 Q HA 0.025 4.364 4.340 -0.000 0.000 0.201 98 Q C 2.347 178.359 176.000 0.020 0.000 0.972 98 Q CA 1.658 57.473 55.803 0.018 0.000 0.847 98 Q CB -0.320 28.423 28.738 0.007 0.000 0.903 98 Q HN 0.518 nan 8.270 nan 0.000 0.433 99 K N -0.844 119.576 120.400 0.033 0.000 2.097 99 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 99 K C 1.816 178.505 176.600 0.148 0.000 1.049 99 K CA 1.200 57.516 56.287 0.048 0.000 0.933 99 K CB -0.246 32.305 32.500 0.086 0.000 0.717 99 K HN 0.257 nan 8.250 nan 0.000 0.442 100 A N 1.036 123.945 122.820 0.147 0.000 1.898 100 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 100 A C 2.060 179.727 177.584 0.139 0.000 1.181 100 A CA 1.106 53.243 52.037 0.167 0.000 0.620 100 A CB -0.497 18.556 19.000 0.090 0.000 0.819 100 A HN 0.305 nan 8.150 nan 0.000 0.442 101 L N -0.486 120.786 121.223 0.081 0.000 2.141 101 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 101 L C 1.944 178.840 176.870 0.044 0.000 1.094 101 L CA 1.171 56.044 54.840 0.056 0.000 0.763 101 L CB -0.478 41.601 42.059 0.033 0.000 0.908 101 L HN 0.313 nan 8.230 nan 0.000 0.437 102 D N -0.729 119.677 120.400 0.010 0.000 2.117 102 D HA -0.197 4.442 4.640 -0.000 0.000 0.198 102 D C 2.076 178.342 176.300 -0.057 0.000 0.982 102 D CA 1.486 55.447 54.000 -0.065 0.000 0.828 102 D CB -0.151 40.549 40.800 -0.167 0.000 0.967 102 D HN 0.345 nan 8.370 nan 0.000 0.464 103 Y N 0.713 121.016 120.300 0.005 0.000 2.242 103 Y HA -0.035 4.515 4.550 0.000 0.000 0.291 103 Y C 2.470 178.373 175.900 0.006 0.000 1.137 103 Y CA 0.371 58.472 58.100 0.002 0.000 1.181 103 Y CB -0.027 38.428 38.460 -0.007 0.000 0.989 103 Y HN -0.081 nan 8.280 nan 0.000 0.527 104 I N -0.659 120.012 120.570 0.169 0.000 2.394 104 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 104 I C 2.517 178.683 176.117 0.081 0.000 1.136 104 I CA 0.973 62.334 61.300 0.101 0.000 1.425 104 I CB -0.426 37.618 38.000 0.072 0.000 1.079 104 I HN 0.184 nan 8.210 nan 0.000 0.425 105 A N 0.122 122.984 122.820 0.070 0.000 1.972 105 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 105 A C 2.241 179.867 177.584 0.070 0.000 1.169 105 A CA 1.394 53.468 52.037 0.061 0.000 0.635 105 A CB -0.437 18.583 19.000 0.034 0.000 0.810 105 A HN 0.466 nan 8.150 nan 0.000 0.446 106 Q N -0.698 119.143 119.800 0.068 0.000 2.123 106 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 106 Q C 1.957 177.995 176.000 0.063 0.000 0.966 106 Q CA 1.237 57.078 55.803 0.064 0.000 0.845 106 Q CB -0.211 28.571 28.738 0.073 0.000 0.907 106 Q HN 0.746 nan 8.270 nan 0.000 0.439 107 I N 0.637 121.257 120.570 0.082 0.000 2.252 107 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 107 I C 1.934 178.129 176.117 0.131 0.000 1.102 107 I CA 1.233 62.589 61.300 0.093 0.000 1.385 107 I CB -0.195 37.876 38.000 0.118 0.000 1.064 107 I HN 0.197 nan 8.210 nan 0.000 0.414 108 D N 1.098 121.565 120.400 0.111 0.000 2.123 108 D HA -0.265 4.374 4.640 -0.000 0.000 0.196 108 D C 2.218 178.690 176.300 0.286 0.000 0.992 108 D CA 1.451 55.544 54.000 0.156 0.000 0.833 108 D CB 0.064 40.965 40.800 0.168 0.000 0.954 108 D HN 0.100 nan 8.370 nan 0.000 0.455 109 K N -0.127 120.395 120.400 0.204 0.000 2.026 109 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 109 K C 2.173 178.856 176.600 0.139 0.000 1.048 109 K CA 1.113 57.515 56.287 0.192 0.000 0.929 109 K CB -0.121 32.447 32.500 0.113 0.000 0.713 109 K HN 0.236 nan 8.250 nan 0.000 0.439 110 I N 0.428 121.008 120.570 0.018 0.000 2.315 110 I HA -0.242 3.927 4.170 -0.000 0.000 0.248 110 I C 2.151 178.248 176.117 -0.033 0.000 1.117 110 I CA 0.879 62.050 61.300 -0.214 0.000 1.404 110 I CB -0.253 37.433 38.000 -0.523 0.000 1.071 110 I HN 0.180 nan 8.210 nan 0.000 0.419 111 F N 1.037 120.966 119.950 -0.034 0.000 2.069 111 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 111 F C 1.999 177.612 175.800 -0.312 0.000 1.113 111 F CA 1.769 59.644 58.000 -0.208 0.000 1.214 111 F CB -0.499 38.193 39.000 -0.513 0.000 0.978 111 F HN -0.013 nan 8.300 nan 0.000 0.474 112 W N 0.836 122.222 121.300 0.144 0.000 2.525 112 W HA -0.034 4.625 4.660 -0.000 0.000 0.259 112 W C 2.227 178.742 176.519 -0.008 0.000 1.253 112 W CA 0.853 58.222 57.345 0.039 0.000 1.262 112 W CB -0.360 29.173 29.460 0.121 0.000 1.122 112 W HN 0.109 nan 8.180 nan 0.000 0.607 113 E N -0.515 119.787 120.200 0.170 0.000 2.158 113 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 113 E C 2.259 178.928 176.600 0.115 0.000 0.982 113 E CA 1.674 58.170 56.400 0.161 0.000 0.823 113 E CB -0.250 29.575 29.700 0.207 0.000 0.766 113 E HN 0.256 nan 8.360 nan 0.000 0.468 114 T N -0.682 113.881 114.554 0.015 0.000 3.035 114 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 114 T C 1.694 176.365 174.700 -0.048 0.000 1.109 114 T CA 0.456 62.542 62.100 -0.023 0.000 1.119 114 T CB 0.109 68.835 68.868 -0.237 0.000 0.900 114 T HN -0.121 nan 8.240 nan 0.000 0.503 115 K N 1.005 121.335 120.400 -0.117 0.000 2.305 115 K HA 0.175 4.494 4.320 -0.000 0.000 0.199 115 K C 2.103 178.738 176.600 0.059 0.000 1.047 115 K CA 0.546 56.794 56.287 -0.065 0.000 0.976 115 K CB 0.082 32.532 32.500 -0.082 0.000 0.765 115 K HN 0.449 nan 8.250 nan 0.000 0.474 116 K N -0.102 120.350 120.400 0.086 0.000 2.168 116 K HA 0.112 4.432 4.320 -0.000 0.000 0.201 116 K C 0.874 177.516 176.600 0.070 0.000 1.049 116 K CA 0.452 56.793 56.287 0.089 0.000 0.974 116 K CB 0.531 33.093 32.500 0.103 0.000 0.792 116 K HN -0.015 nan 8.250 nan 0.000 0.463 117 A N 0.000 122.865 122.820 0.075 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.077 52.037 0.066 0.000 0.836 117 A CB 0.000 19.036 19.000 0.060 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486