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 1t92_1_A DATA FIRST_RESID 26 DATA SEQUENCE GNKEKADRQK VVSDLVALEG ALDMYKLDNS RYPTTEQGLQ ALVSAPSAEP DATA SEQUENCE HARNYPEGGY IRRLPQDPWG SDYQLLSPGQ HGQVDIFSLG PDGVPESNDD DATA SEQUENCE IGNWTIGF 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 26 G C 0.000 174.923 174.900 0.039 0.000 0.946 26 G CA 0.000 45.124 45.100 0.039 0.000 0.502 27 N N -0.156 118.563 118.700 0.031 0.000 2.106 27 N HA -0.091 4.645 4.740 -0.007 0.000 0.188 27 N C 2.049 177.576 175.510 0.027 0.000 1.029 27 N CA 0.980 54.045 53.050 0.026 0.000 0.848 27 N CB 0.045 38.544 38.487 0.019 0.000 1.007 27 N HN 0.540 nan 8.380 nan 0.000 0.423 28 K N 1.431 121.851 120.400 0.032 0.000 2.057 28 K HA -0.139 4.176 4.320 -0.007 0.000 0.207 28 K C 1.787 178.418 176.600 0.053 0.000 1.049 28 K CA 0.987 57.293 56.287 0.032 0.000 0.931 28 K CB -0.087 32.436 32.500 0.039 0.000 0.714 28 K HN 0.252 nan 8.250 nan 0.000 0.440 29 E N 0.855 121.104 120.200 0.082 0.000 2.077 29 E HA -0.242 4.104 4.350 -0.007 0.000 0.193 29 E C 2.023 178.682 176.600 0.099 0.000 0.989 29 E CA 1.425 57.898 56.400 0.122 0.000 0.800 29 E CB 0.057 29.824 29.700 0.112 0.000 0.746 29 E HN 0.185 nan 8.360 nan 0.000 0.452 30 K N 0.275 120.713 120.400 0.064 0.000 2.026 30 K HA -0.145 4.171 4.320 -0.007 0.000 0.208 30 K C 2.027 178.651 176.600 0.039 0.000 1.048 30 K CA 1.365 57.682 56.287 0.050 0.000 0.929 30 K CB -0.242 32.279 32.500 0.035 0.000 0.713 30 K HN 0.125 nan 8.250 nan 0.000 0.439 31 A N 1.472 124.305 122.820 0.023 0.000 1.883 31 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 31 A C 1.736 179.309 177.584 -0.019 0.000 1.186 31 A CA 2.148 54.184 52.037 -0.001 0.000 0.624 31 A CB -0.776 18.216 19.000 -0.014 0.000 0.822 31 A HN 0.464 nan 8.150 nan 0.000 0.444 32 D N -0.992 119.393 120.400 -0.024 0.000 2.144 32 D HA -0.129 4.507 4.640 -0.007 0.000 0.199 32 D C 2.092 178.395 176.300 0.006 0.000 0.984 32 D CA 1.305 55.245 54.000 -0.100 0.000 0.834 32 D CB -0.289 40.452 40.800 -0.098 0.000 0.955 32 D HN 0.490 nan 8.370 nan 0.000 0.465 33 R N 0.426 120.983 120.500 0.094 0.000 2.066 33 R HA -0.086 4.250 4.340 -0.007 0.000 0.232 33 R C 2.284 178.632 176.300 0.078 0.000 1.131 33 R CA 1.205 57.380 56.100 0.126 0.000 0.955 33 R CB 0.036 30.405 30.300 0.115 0.000 0.851 33 R HN 0.188 nan 8.270 nan 0.000 0.432 34 Q N -0.009 119.818 119.800 0.046 0.000 2.084 34 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 34 Q C 2.016 178.028 176.000 0.021 0.000 0.978 34 Q CA 1.922 57.742 55.803 0.029 0.000 0.844 34 Q CB -0.086 28.662 28.738 0.017 0.000 0.898 34 Q HN 0.243 nan 8.270 nan 0.000 0.426 35 K N 0.431 120.836 120.400 0.009 0.000 2.026 35 K HA -0.151 4.164 4.320 -0.007 0.000 0.208 35 K C 1.961 178.591 176.600 0.049 0.000 1.048 35 K CA 1.273 57.563 56.287 0.006 0.000 0.929 35 K CB -0.037 32.440 32.500 -0.038 0.000 0.713 35 K HN 0.008 nan 8.250 nan 0.000 0.439 36 V N 0.821 120.791 119.914 0.094 0.000 2.287 36 V HA -0.248 3.868 4.120 -0.007 0.000 0.248 36 V C 2.354 178.488 176.094 0.067 0.000 1.053 36 V CA 1.731 64.145 62.300 0.190 0.000 1.027 36 V CB -0.205 31.786 31.823 0.280 0.000 0.646 36 V HN 0.211 nan 8.190 nan 0.000 0.447 37 V N -0.592 119.355 119.914 0.055 0.000 2.307 37 V HA -0.244 3.872 4.120 -0.007 0.000 0.245 37 V C 2.660 178.742 176.094 -0.020 0.000 1.045 37 V CA 2.305 64.618 62.300 0.021 0.000 1.024 37 V CB -0.684 31.160 31.823 0.034 0.000 0.651 37 V HN 0.617 nan 8.190 nan 0.000 0.449 38 S N -0.191 115.499 115.700 -0.015 0.000 2.359 38 S HA -0.263 4.202 4.470 -0.007 0.000 0.224 38 S C 1.790 176.347 174.600 -0.071 0.000 1.035 38 S CA 2.088 60.272 58.200 -0.028 0.000 1.018 38 S CB -0.475 62.718 63.200 -0.013 0.000 0.876 38 S HN 0.646 nan 8.310 nan 0.000 0.448 39 D N 1.044 121.374 120.400 -0.116 0.000 2.117 39 D HA -0.023 4.613 4.640 -0.007 0.000 0.197 39 D C 1.976 178.062 176.300 -0.357 0.000 0.987 39 D CA 0.921 54.780 54.000 -0.236 0.000 0.829 39 D CB -0.422 40.174 40.800 -0.340 0.000 0.961 39 D HN 0.388 nan 8.370 nan 0.000 0.460 40 L N 0.229 121.232 121.223 -0.367 0.000 2.093 40 L HA -0.118 4.218 4.340 -0.007 0.000 0.208 40 L C 2.418 179.201 176.870 -0.145 0.000 1.085 40 L CA 0.487 55.146 54.840 -0.303 0.000 0.755 40 L CB -0.148 41.801 42.059 -0.182 0.000 0.904 40 L HN -0.047 nan 8.230 nan 0.000 0.435 41 V N -0.180 119.682 119.914 -0.088 0.000 2.427 41 V HA -0.215 3.901 4.120 -0.007 0.000 0.248 41 V C 2.692 178.773 176.094 -0.023 0.000 1.051 41 V CA 1.601 63.883 62.300 -0.030 0.000 1.048 41 V CB -0.777 31.043 31.823 -0.005 0.000 0.666 41 V HN 0.454 nan 8.190 nan 0.000 0.456 42 A N -0.141 122.651 122.820 -0.048 0.000 1.898 42 A HA -0.114 4.202 4.320 -0.007 0.000 0.216 42 A C 2.220 179.788 177.584 -0.026 0.000 1.181 42 A CA 1.567 53.589 52.037 -0.025 0.000 0.620 42 A CB -0.476 18.505 19.000 -0.032 0.000 0.819 42 A HN 0.488 nan 8.150 nan 0.000 0.442 43 L N -0.794 120.382 121.223 -0.078 0.000 2.046 43 L HA -0.204 4.132 4.340 -0.007 0.000 0.208 43 L C 2.646 179.492 176.870 -0.041 0.000 1.077 43 L CA 1.784 56.581 54.840 -0.071 0.000 0.747 43 L CB -0.464 41.509 42.059 -0.143 0.000 0.896 43 L HN 0.613 nan 8.230 nan 0.000 0.432 44 E N 0.251 120.429 120.200 -0.036 0.000 2.070 44 E HA -0.230 4.116 4.350 -0.007 0.000 0.197 44 E C 2.145 178.783 176.600 0.063 0.000 1.004 44 E CA 1.422 57.826 56.400 0.007 0.000 0.805 44 E CB -0.220 29.502 29.700 0.037 0.000 0.744 44 E HN 0.467 nan 8.360 nan 0.000 0.451 45 G N 0.612 109.451 108.800 0.065 0.000 2.446 45 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.217 45 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.217 45 G C 1.680 176.622 174.900 0.071 0.000 1.168 45 G CA 1.140 46.289 45.100 0.082 0.000 0.771 45 G HN 0.445 nan 8.290 nan 0.000 0.551 46 A N 0.513 123.372 122.820 0.066 0.000 1.902 46 A HA 0.069 4.385 4.320 -0.007 0.000 0.217 46 A C 2.459 180.060 177.584 0.028 0.000 1.181 46 A CA 1.392 53.482 52.037 0.089 0.000 0.623 46 A CB -0.440 18.625 19.000 0.110 0.000 0.818 46 A HN 0.358 nan 8.150 nan 0.000 0.443 47 L N -0.519 120.724 121.223 0.033 0.000 2.046 47 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 47 L C 2.055 179.051 176.870 0.210 0.000 1.077 47 L CA 1.459 56.347 54.840 0.080 0.000 0.747 47 L CB -0.564 41.494 42.059 -0.001 0.000 0.896 47 L HN 0.298 nan 8.230 nan 0.000 0.432 48 D N -0.579 119.919 120.400 0.162 0.000 2.144 48 D HA -0.153 4.483 4.640 -0.007 0.000 0.200 48 D C 2.301 178.545 176.300 -0.093 0.000 0.978 48 D CA 1.079 55.103 54.000 0.040 0.000 0.833 48 D CB -0.044 40.736 40.800 -0.034 0.000 0.961 48 D HN 0.176 nan 8.370 nan 0.000 0.470 49 M N -0.484 119.076 119.600 -0.065 0.000 2.159 49 M HA -0.147 4.329 4.480 -0.007 0.000 0.263 49 M C 2.157 178.272 176.300 -0.308 0.000 1.063 49 M CA 0.944 56.193 55.300 -0.084 0.000 1.110 49 M CB -1.165 31.503 32.600 0.112 0.000 1.374 49 M HN 0.138 nan 8.290 nan 0.000 0.411 50 Y N 1.247 121.097 120.300 -0.751 0.000 2.165 50 Y HA -0.284 4.261 4.550 -0.007 0.000 0.286 50 Y C 2.630 178.300 175.900 -0.383 0.000 1.155 50 Y CA 2.144 59.696 58.100 -0.913 0.000 1.164 50 Y CB -0.111 37.919 38.460 -0.718 0.000 0.978 50 Y HN 0.188 nan 8.280 nan 0.000 0.513 51 K N 0.200 120.549 120.400 -0.085 0.000 2.148 51 K HA -0.147 4.169 4.320 -0.007 0.000 0.204 51 K C 1.926 178.379 176.600 -0.245 0.000 1.050 51 K CA 1.401 57.558 56.287 -0.217 0.000 0.942 51 K CB -0.262 31.900 32.500 -0.563 0.000 0.724 51 K HN 0.425 nan 8.250 nan 0.000 0.446 52 L N 0.894 121.980 121.223 -0.228 0.000 2.083 52 L HA -0.203 4.132 4.340 -0.007 0.000 0.209 52 L C 1.646 178.426 176.870 -0.150 0.000 1.083 52 L CA 1.134 55.864 54.840 -0.183 0.000 0.752 52 L CB -0.323 41.648 42.059 -0.146 0.000 0.899 52 L HN 0.229 nan 8.230 nan 0.000 0.433 53 D N -0.698 119.602 120.400 -0.168 0.000 2.289 53 D HA -0.062 4.574 4.640 -0.007 0.000 0.207 53 D C 1.484 177.682 176.300 -0.171 0.000 0.966 53 D CA 0.782 54.696 54.000 -0.143 0.000 0.868 53 D CB 0.113 40.849 40.800 -0.107 0.000 0.943 53 D HN 0.339 nan 8.370 nan 0.000 0.514 54 N N -0.594 117.975 118.700 -0.218 0.000 2.166 54 N HA -0.047 4.689 4.740 -0.007 0.000 0.213 54 N C 0.563 176.016 175.510 -0.095 0.000 1.222 54 N CA 0.753 53.702 53.050 -0.168 0.000 0.900 54 N CB 1.282 39.611 38.487 -0.263 0.000 1.055 54 N HN 0.004 nan 8.380 nan 0.000 0.515 55 S N 0.425 116.052 115.700 -0.122 0.000 2.929 55 S HA -0.272 4.194 4.470 -0.007 0.000 0.271 55 S C 0.177 174.704 174.600 -0.122 0.000 1.295 55 S CA 1.316 59.446 58.200 -0.117 0.000 1.277 55 S CB -1.680 61.474 63.200 -0.076 0.000 1.557 55 S HN 0.730 nan 8.310 nan 0.000 0.666 56 R N -1.011 119.433 120.500 -0.093 0.000 2.710 56 R HA 0.700 5.036 4.340 -0.007 0.000 0.270 56 R C -0.843 175.453 176.300 -0.008 0.000 1.021 56 R CA -1.193 54.856 56.100 -0.085 0.000 0.889 56 R CB 0.418 30.729 30.300 0.019 0.000 1.243 56 R HN 0.221 nan 8.270 nan 0.000 0.464 57 Y N 0.773 121.108 120.300 0.059 0.000 2.330 57 Y HA 0.220 4.765 4.550 -0.009 0.000 0.341 57 Y C -1.650 174.212 175.900 -0.064 0.000 1.278 57 Y CA -1.661 56.441 58.100 0.003 0.000 1.453 57 Y CB 0.453 38.888 38.460 -0.041 0.000 1.342 57 Y HN 0.374 nan 8.280 nan 0.000 0.590 58 P HA -0.022 nan 4.420 nan 0.000 0.267 58 P C -0.424 176.847 177.300 -0.048 0.000 1.200 58 P CA -0.147 62.817 63.100 -0.227 0.000 0.772 58 P CB 0.366 31.799 31.700 -0.445 0.000 0.855 59 T N -1.320 113.225 114.554 -0.015 0.000 2.816 59 T HA 0.118 4.464 4.350 -0.007 0.000 0.282 59 T C 1.324 176.013 174.700 -0.019 0.000 0.993 59 T CA -0.230 61.871 62.100 0.003 0.000 0.994 59 T CB -0.099 68.779 68.868 0.016 0.000 1.025 59 T HN 0.245 nan 8.240 nan 0.000 0.529 60 T N 0.245 114.795 114.554 -0.008 0.000 2.699 60 T HA -0.150 4.195 4.350 -0.007 0.000 0.268 60 T C 1.736 176.431 174.700 -0.008 0.000 1.036 60 T CA 1.883 63.977 62.100 -0.010 0.000 1.147 60 T CB -0.487 68.386 68.868 0.009 0.000 0.862 60 T HN 0.863 nan 8.240 nan 0.000 0.446 61 E N 0.777 120.976 120.200 -0.000 0.000 2.085 61 E HA -0.239 4.106 4.350 -0.007 0.000 0.194 61 E C 2.222 178.823 176.600 0.001 0.000 0.994 61 E CA 1.349 57.751 56.400 0.003 0.000 0.801 61 E CB -0.061 29.644 29.700 0.008 0.000 0.743 61 E HN 0.590 nan 8.360 nan 0.000 0.453 62 Q N -0.260 119.539 119.800 -0.003 0.000 2.119 62 Q HA 0.058 4.393 4.340 -0.007 0.000 0.201 62 Q C 1.021 177.005 176.000 -0.026 0.000 0.972 62 Q CA 0.600 56.400 55.803 -0.006 0.000 0.847 62 Q CB 0.016 28.749 28.738 -0.008 0.000 0.903 62 Q HN 0.405 nan 8.270 nan 0.000 0.433 63 G N -0.086 108.688 108.800 -0.043 0.000 2.828 63 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.463 63 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.463 63 G C 0.184 175.046 174.900 -0.063 0.000 1.394 63 G CA -0.265 44.806 45.100 -0.047 0.000 0.862 63 G HN 0.236 nan 8.290 nan 0.000 0.540 64 L N 0.076 121.268 121.223 -0.051 0.000 2.265 64 L HA -0.111 4.225 4.340 -0.007 0.000 0.215 64 L C 3.048 179.919 176.870 0.002 0.000 1.117 64 L CA 1.509 56.327 54.840 -0.036 0.000 0.782 64 L CB -0.343 41.705 42.059 -0.017 0.000 0.914 64 L HN 0.571 nan 8.230 nan 0.000 0.441 65 Q N 0.112 119.915 119.800 0.005 0.000 2.234 65 Q HA -0.185 4.151 4.340 -0.007 0.000 0.206 65 Q C 2.356 178.391 176.000 0.057 0.000 0.980 65 Q CA 1.579 57.399 55.803 0.029 0.000 0.869 65 Q CB -0.197 28.549 28.738 0.013 0.000 0.912 65 Q HN 0.570 nan 8.270 nan 0.000 0.436 66 A N 0.155 122.994 122.820 0.033 0.000 2.121 66 A HA -0.088 4.228 4.320 -0.007 0.000 0.218 66 A C 1.991 179.757 177.584 0.303 0.000 1.154 66 A CA 0.649 52.740 52.037 0.091 0.000 0.679 66 A CB -0.415 18.543 19.000 -0.070 0.000 0.795 66 A HN 0.341 nan 8.150 nan 0.000 0.458 67 L N -0.476 120.879 121.223 0.220 0.000 2.478 67 L HA -0.047 4.289 4.340 -0.007 0.000 0.223 67 L C 2.094 179.201 176.870 0.395 0.000 1.140 67 L CA 0.855 55.909 54.840 0.357 0.000 0.842 67 L CB -0.087 42.084 42.059 0.188 0.000 0.953 67 L HN 0.432 nan 8.230 nan 0.000 0.452 68 V N -6.695 113.398 119.914 0.299 0.000 3.455 68 V HA 0.262 4.378 4.120 -0.007 0.000 0.250 68 V C 0.741 176.989 176.094 0.257 0.000 1.230 68 V CA -0.054 62.389 62.300 0.238 0.000 1.105 68 V CB 0.764 32.664 31.823 0.129 0.000 0.850 68 V HN 0.151 nan 8.190 nan 0.000 0.461 69 S N 0.167 115.970 115.700 0.172 0.000 2.540 69 S HA 0.785 5.250 4.470 -0.007 0.000 0.275 69 S C -0.140 174.218 174.600 -0.404 0.000 1.123 69 S CA -0.010 58.158 58.200 -0.055 0.000 0.907 69 S CB 1.587 64.765 63.200 -0.036 0.000 1.081 69 S HN 1.263 nan 8.310 nan 0.000 0.476 70 A N 5.206 127.475 122.820 -0.917 0.000 2.566 70 A HA 0.409 4.725 4.320 -0.007 0.000 0.245 70 A C -2.222 175.171 177.584 -0.318 0.000 1.056 70 A CA -0.455 51.022 52.037 -0.933 0.000 0.757 70 A CB -0.621 17.957 19.000 -0.704 0.000 0.979 70 A HN 0.629 nan 8.150 nan 0.000 0.508 71 P HA 0.071 nan 4.420 nan 0.000 0.271 71 P C 0.783 178.091 177.300 0.012 0.000 1.220 71 P CA 0.050 63.154 63.100 0.006 0.000 0.768 71 P CB 1.452 33.222 31.700 0.117 0.000 0.848 72 S N 2.778 118.484 115.700 0.008 0.000 2.368 72 S HA -0.032 4.434 4.470 -0.007 0.000 0.224 72 S C 0.985 175.703 174.600 0.197 0.000 1.029 72 S CA 0.694 58.913 58.200 0.032 0.000 0.988 72 S CB -0.520 62.689 63.200 0.015 0.000 0.838 72 S HN 0.676 nan 8.310 nan 0.000 0.462 73 A N 1.590 124.503 122.820 0.155 0.000 2.388 73 A HA 0.418 4.734 4.320 -0.007 0.000 0.257 73 A C 0.093 177.747 177.584 0.117 0.000 1.095 73 A CA -0.467 51.647 52.037 0.128 0.000 0.791 73 A CB 0.155 19.190 19.000 0.059 0.000 1.029 73 A HN 0.662 nan 8.150 nan 0.000 0.489 74 E N 1.961 122.109 120.200 -0.086 0.000 2.408 74 E HA 0.226 4.572 4.350 -0.007 0.000 0.259 74 E C -2.147 174.414 176.600 -0.065 0.000 1.110 74 E CA -1.315 54.929 56.400 -0.259 0.000 0.929 74 E CB 0.159 29.650 29.700 -0.348 0.000 0.971 74 E HN 0.502 nan 8.360 nan 0.000 0.438 75 P HA 0.085 nan 4.420 nan 0.000 0.281 75 P C -1.004 176.324 177.300 0.047 0.000 1.252 75 P CA 0.129 63.193 63.100 -0.060 0.000 0.778 75 P CB 0.456 32.160 31.700 0.006 0.000 0.895 76 H N 0.600 119.706 119.070 0.060 0.000 2.707 76 H HA 0.336 4.888 4.556 -0.007 0.000 0.359 76 H C 0.782 176.161 175.328 0.085 0.000 1.113 76 H CA -0.750 55.337 56.048 0.066 0.000 1.422 76 H CB 0.763 30.547 29.762 0.036 0.000 1.443 76 H HN 0.529 nan 8.280 nan 0.000 0.591 77 A N 2.727 125.701 122.820 0.256 0.000 2.407 77 A HA 0.239 4.555 4.320 -0.007 0.000 0.248 77 A C 0.077 177.735 177.584 0.124 0.000 1.082 77 A CA -0.632 51.512 52.037 0.178 0.000 0.785 77 A CB 0.160 19.349 19.000 0.316 0.000 1.020 77 A HN 0.869 nan 8.150 nan 0.000 0.489 78 R N 1.863 122.392 120.500 0.048 0.000 2.346 78 R HA 0.475 4.811 4.340 -0.007 0.000 0.311 78 R C -0.745 175.580 176.300 0.042 0.000 0.983 78 R CA -0.780 55.345 56.100 0.041 0.000 0.880 78 R CB 0.390 30.697 30.300 0.011 0.000 1.100 78 R HN 0.570 nan 8.270 nan 0.000 0.453 79 N N 1.611 120.343 118.700 0.053 0.000 2.650 79 N HA -0.270 4.466 4.740 -0.007 0.000 0.272 79 N C -1.316 174.227 175.510 0.056 0.000 1.058 79 N CA 0.748 53.823 53.050 0.041 0.000 0.765 79 N CB -1.040 37.447 38.487 0.001 0.000 0.902 79 N HN 0.671 nan 8.380 nan 0.000 0.551 80 Y N 1.918 122.201 120.300 -0.028 0.000 2.526 80 Y HA 0.210 4.756 4.550 -0.007 0.000 0.330 80 Y C -1.420 174.424 175.900 -0.093 0.000 1.156 80 Y CA -1.221 56.861 58.100 -0.030 0.000 1.419 80 Y CB 0.591 39.060 38.460 0.014 0.000 1.250 80 Y HN 0.258 nan 8.280 nan 0.000 0.540 81 P HA 0.051 nan 4.420 nan 0.000 0.274 81 P C -1.134 175.996 177.300 -0.283 0.000 1.231 81 P CA -0.404 62.437 63.100 -0.431 0.000 0.790 81 P CB 0.841 32.155 31.700 -0.643 0.000 0.951 82 E N 0.832 120.944 120.200 -0.147 0.000 2.585 82 E HA 0.252 4.598 4.350 -0.007 0.000 0.252 82 E C 1.368 177.904 176.600 -0.107 0.000 0.981 82 E CA 1.632 57.987 56.400 -0.076 0.000 0.943 82 E CB -0.801 28.865 29.700 -0.057 0.000 0.923 82 E HN 0.761 nan 8.360 nan 0.000 0.486 83 G N 2.799 111.575 108.800 -0.040 0.000 2.179 83 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.260 83 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.260 83 G C 0.882 175.746 174.900 -0.061 0.000 0.977 83 G CA 0.284 45.364 45.100 -0.034 0.000 0.641 83 G HN 1.491 nan 8.290 nan 0.000 0.533 84 G N -0.852 107.842 108.800 -0.177 0.000 2.552 84 G HA2 -0.166 3.790 3.960 -0.007 0.000 0.265 84 G HA3 -0.166 3.790 3.960 -0.007 0.000 0.265 84 G C 0.361 174.928 174.900 -0.554 0.000 1.234 84 G CA 0.751 45.642 45.100 -0.349 0.000 0.944 84 G HN 1.102 nan 8.290 nan 0.000 0.568 85 Y N -0.341 119.943 120.300 -0.027 0.000 2.445 85 Y HA 0.670 5.216 4.550 -0.006 0.000 0.247 85 Y C 1.133 177.044 175.900 0.017 0.000 1.129 85 Y CA 0.446 58.539 58.100 -0.011 0.000 1.251 85 Y CB 0.818 39.307 38.460 0.049 0.000 1.176 85 Y HN 0.582 nan 8.280 nan 0.000 0.522 86 I N -1.030 119.621 120.570 0.135 0.000 2.775 86 I HA 0.217 4.383 4.170 -0.007 0.000 0.295 86 I C 0.688 176.841 176.117 0.061 0.000 1.287 86 I CA -0.767 60.587 61.300 0.090 0.000 1.029 86 I CB 1.627 39.685 38.000 0.097 0.000 1.282 86 I HN -0.159 nan 8.210 nan 0.000 0.426 87 R N 4.141 124.664 120.500 0.039 0.000 2.094 87 R HA -0.069 4.267 4.340 -0.007 0.000 0.239 87 R C 0.119 176.442 176.300 0.038 0.000 1.137 87 R CA 1.817 57.934 56.100 0.029 0.000 0.943 87 R CB 0.189 30.501 30.300 0.020 0.000 0.850 87 R HN 0.669 nan 8.270 nan 0.000 0.433 88 R N -1.068 119.457 120.500 0.042 0.000 2.710 88 R HA 0.285 4.621 4.340 -0.007 0.000 0.270 88 R C -1.240 175.092 176.300 0.053 0.000 1.021 88 R CA -0.873 55.255 56.100 0.046 0.000 0.889 88 R CB 0.806 31.127 30.300 0.034 0.000 1.243 88 R HN -0.068 nan 8.270 nan 0.000 0.464 89 L N 2.616 123.874 121.223 0.057 0.000 2.367 89 L HA 0.348 4.684 4.340 -0.007 0.000 0.275 89 L C -1.621 175.299 176.870 0.083 0.000 1.129 89 L CA -1.783 53.099 54.840 0.070 0.000 0.839 89 L CB 0.436 42.537 42.059 0.069 0.000 1.133 89 L HN 0.503 nan 8.230 nan 0.000 0.453 90 P HA 0.207 nan 4.420 nan 0.000 0.276 90 P C -1.185 176.241 177.300 0.211 0.000 1.252 90 P CA -0.576 62.619 63.100 0.159 0.000 0.802 90 P CB 1.043 32.855 31.700 0.187 0.000 1.035 91 Q N 0.127 119.983 119.800 0.095 0.000 2.297 91 Q HA 0.276 4.612 4.340 -0.007 0.000 0.268 91 Q C -0.279 175.581 176.000 -0.233 0.000 1.045 91 Q CA -0.805 54.936 55.803 -0.103 0.000 0.861 91 Q CB 1.549 30.227 28.738 -0.100 0.000 1.344 91 Q HN 0.539 nan 8.270 nan 0.000 0.452 92 D N 0.268 120.288 120.400 -0.632 0.000 2.371 92 D HA 0.053 4.689 4.640 -0.007 0.000 0.242 92 D C -2.003 174.080 176.300 -0.362 0.000 1.218 92 D CA -1.579 52.122 54.000 -0.497 0.000 0.945 92 D CB 0.233 40.725 40.800 -0.513 0.000 1.137 92 D HN 0.132 nan 8.370 nan 0.000 0.464 93 P HA -0.032 nan 4.420 nan 0.000 0.228 93 P C 0.211 176.973 177.300 -0.896 0.000 1.151 93 P CA 0.932 63.491 63.100 -0.902 0.000 0.770 93 P CB 0.041 30.879 31.700 -1.437 0.000 0.786 94 W N -1.668 119.597 121.300 -0.058 0.000 2.966 94 W HA 0.461 5.117 4.660 -0.007 0.000 0.406 94 W C 0.853 177.334 176.519 -0.064 0.000 1.027 94 W CA 0.248 57.564 57.345 -0.048 0.000 1.930 94 W CB -0.426 29.012 29.460 -0.037 0.000 1.144 94 W HN 0.098 nan 8.180 nan 0.000 0.626 95 G N 1.251 110.055 108.800 0.006 0.000 2.143 95 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.249 95 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.249 95 G C 0.177 175.061 174.900 -0.027 0.000 0.981 95 G CA 0.335 45.423 45.100 -0.019 0.000 0.665 95 G HN 0.102 nan 8.290 nan 0.000 0.528 96 S N 0.777 116.456 115.700 -0.036 0.000 2.541 96 S HA 0.531 4.996 4.470 -0.007 0.000 0.283 96 S C -0.028 174.447 174.600 -0.209 0.000 1.196 96 S CA -0.725 57.427 58.200 -0.079 0.000 1.062 96 S CB 1.410 64.590 63.200 -0.034 0.000 1.009 96 S HN 0.299 nan 8.310 nan 0.000 0.502 97 D N 1.140 121.443 120.400 -0.161 0.000 2.423 97 D HA 0.135 4.771 4.640 -0.007 0.000 0.238 97 D C -0.156 175.984 176.300 -0.267 0.000 1.142 97 D CA 0.430 54.321 54.000 -0.182 0.000 0.884 97 D CB 0.262 41.010 40.800 -0.087 0.000 1.199 97 D HN 0.417 nan 8.370 nan 0.000 0.438 98 Y N 0.623 120.866 120.300 -0.096 0.000 2.357 98 Y HA 0.129 4.675 4.550 -0.007 0.000 0.340 98 Y C 1.166 176.891 175.900 -0.291 0.000 1.260 98 Y CA 0.021 58.017 58.100 -0.174 0.000 1.425 98 Y CB 0.605 38.996 38.460 -0.115 0.000 1.326 98 Y HN 0.039 nan 8.280 nan 0.000 0.580 99 Q N 1.912 121.487 119.800 -0.375 0.000 2.394 99 Q HA 0.473 4.809 4.340 -0.007 0.000 0.273 99 Q C -1.661 174.075 176.000 -0.440 0.000 1.089 99 Q CA -1.115 54.351 55.803 -0.563 0.000 0.812 99 Q CB 2.948 31.057 28.738 -1.049 0.000 1.353 99 Q HN 0.583 nan 8.270 nan 0.000 0.438 100 L N 2.028 123.130 121.223 -0.202 0.000 2.333 100 L HA 0.507 4.843 4.340 -0.007 0.000 0.280 100 L C -1.567 175.311 176.870 0.013 0.000 1.004 100 L CA -0.317 54.474 54.840 -0.081 0.000 0.820 100 L CB 1.143 43.148 42.059 -0.091 0.000 1.247 100 L HN 0.536 nan 8.230 nan 0.000 0.416 101 L N 4.922 126.190 121.223 0.074 0.000 2.295 101 L HA 0.666 5.002 4.340 -0.007 0.000 0.281 101 L C -0.223 176.659 176.870 0.020 0.000 1.018 101 L CA -0.253 54.637 54.840 0.084 0.000 0.841 101 L CB 1.280 43.423 42.059 0.140 0.000 1.218 101 L HN 0.723 nan 8.230 nan 0.000 0.424 102 S N 3.737 119.443 115.700 0.011 0.000 2.562 102 S HA 0.491 4.956 4.470 -0.007 0.000 0.274 102 S C -2.269 172.348 174.600 0.028 0.000 1.160 102 S CA -0.846 57.360 58.200 0.011 0.000 0.933 102 S CB 2.004 65.192 63.200 -0.019 0.000 1.100 102 S HN 0.351 nan 8.310 nan 0.000 0.468 103 P HA 0.237 nan 4.420 nan 0.000 0.237 103 P C 0.845 178.173 177.300 0.047 0.000 1.178 103 P CA 1.158 64.297 63.100 0.065 0.000 0.766 103 P CB -0.526 31.215 31.700 0.069 0.000 0.876 104 G N -0.059 108.755 108.800 0.023 0.000 2.746 104 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.685 104 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.685 104 G C -1.035 173.848 174.900 -0.028 0.000 1.350 104 G CA -0.826 44.280 45.100 0.009 0.000 0.837 104 G HN 0.349 nan 8.290 nan 0.000 0.564 105 Q N 0.552 120.305 119.800 -0.078 0.000 2.311 105 Q HA 0.330 4.666 4.340 -0.007 0.000 0.272 105 Q C 0.850 176.732 176.000 -0.197 0.000 1.012 105 Q CA 0.188 55.843 55.803 -0.246 0.000 0.891 105 Q CB 0.087 28.642 28.738 -0.306 0.000 1.201 105 Q HN 0.847 nan 8.270 nan 0.000 0.391 106 H N 1.714 120.799 119.070 0.024 0.000 2.899 106 H HA -0.208 4.350 4.556 0.003 0.000 0.282 106 H C 0.836 176.187 175.328 0.039 0.000 1.198 106 H CA 0.946 57.010 56.048 0.028 0.000 1.140 106 H CB -1.944 27.832 29.762 0.023 0.000 1.317 106 H HN 1.077 nan 8.280 nan 0.000 0.375 107 G N 0.249 109.109 108.800 0.099 0.000 2.168 107 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.257 107 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.257 107 G C 0.131 175.099 174.900 0.113 0.000 0.997 107 G CA 0.707 45.866 45.100 0.099 0.000 0.708 107 G HN 0.612 nan 8.290 nan 0.000 0.520 108 Q N -0.156 119.708 119.800 0.106 0.000 2.331 108 Q HA 0.497 4.832 4.340 -0.007 0.000 0.257 108 Q C -0.022 176.016 176.000 0.063 0.000 0.957 108 Q CA -0.570 55.292 55.803 0.098 0.000 0.923 108 Q CB 2.202 31.003 28.738 0.104 0.000 1.212 108 Q HN 0.166 nan 8.270 nan 0.000 0.443 109 V N 4.103 124.044 119.914 0.046 0.000 2.406 109 V HA 0.188 4.303 4.120 -0.007 0.000 0.272 109 V C -0.222 175.850 176.094 -0.036 0.000 1.043 109 V CA -0.287 61.991 62.300 -0.036 0.000 0.915 109 V CB 1.153 32.861 31.823 -0.191 0.000 0.988 109 V HN 0.690 nan 8.190 nan 0.000 0.466 110 D N 4.552 124.956 120.400 0.007 0.000 2.340 110 D HA 0.686 5.322 4.640 -0.007 0.000 0.240 110 D C -0.511 175.843 176.300 0.090 0.000 1.001 110 D CA -0.243 53.796 54.000 0.065 0.000 0.888 110 D CB 2.655 43.528 40.800 0.120 0.000 1.310 110 D HN 0.330 nan 8.370 nan 0.000 0.474 111 I N 0.929 121.562 120.570 0.105 0.000 2.498 111 I HA 0.541 4.707 4.170 -0.007 0.000 0.290 111 I C -0.765 175.477 176.117 0.207 0.000 1.032 111 I CA -1.070 60.272 61.300 0.070 0.000 1.073 111 I CB 1.241 39.215 38.000 -0.043 0.000 1.251 111 I HN 0.260 nan 8.210 nan 0.000 0.426 112 F N 2.477 122.479 119.950 0.087 0.000 2.643 112 F HA 0.780 5.303 4.527 -0.006 0.000 0.314 112 F C -0.587 175.368 175.800 0.258 0.000 1.096 112 F CA -1.047 57.033 58.000 0.133 0.000 0.953 112 F CB 1.633 40.681 39.000 0.080 0.000 1.345 112 F HN 0.352 nan 8.300 nan 0.000 0.468 113 S N 1.362 117.354 115.700 0.487 0.000 2.525 113 S HA 0.498 4.964 4.470 -0.007 0.000 0.290 113 S C 0.490 175.339 174.600 0.416 0.000 1.152 113 S CA -0.761 57.667 58.200 0.380 0.000 1.072 113 S CB 1.107 64.573 63.200 0.444 0.000 1.027 113 S HN 0.812 nan 8.310 nan 0.000 0.500 114 L N 4.133 125.523 121.223 0.278 0.000 2.376 114 L HA 0.247 4.583 4.340 -0.007 0.000 0.219 114 L C 1.524 178.424 176.870 0.051 0.000 1.133 114 L CA 0.758 55.729 54.840 0.218 0.000 0.816 114 L CB -1.221 40.922 42.059 0.141 0.000 0.933 114 L HN 1.047 nan 8.230 nan 0.000 0.449 115 G N -0.250 108.553 108.800 0.005 0.000 2.829 115 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.628 115 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.628 115 G C -2.082 172.430 174.900 -0.648 0.000 1.412 115 G CA -0.309 44.562 45.100 -0.381 0.000 0.864 115 G HN 0.030 nan 8.290 nan 0.000 0.544 116 P HA 0.058 nan 4.420 nan 0.000 0.225 116 P C 0.723 177.760 177.300 -0.440 0.000 1.156 116 P CA 2.017 64.507 63.100 -1.017 0.000 0.787 116 P CB 0.090 31.012 31.700 -1.296 0.000 0.802 117 D N -2.529 117.653 120.400 -0.362 0.000 2.513 117 D HA 0.195 4.831 4.640 -0.007 0.000 0.222 117 D C 1.192 177.409 176.300 -0.139 0.000 1.210 117 D CA -0.100 53.777 54.000 -0.205 0.000 0.825 117 D CB -0.633 40.056 40.800 -0.184 0.000 1.037 117 D HN 0.149 nan 8.370 nan 0.000 0.506 118 G N 0.088 108.809 108.800 -0.132 0.000 2.176 118 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.252 118 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.252 118 G C -0.058 174.802 174.900 -0.067 0.000 1.024 118 G CA 0.276 45.334 45.100 -0.070 0.000 0.755 118 G HN 0.398 nan 8.290 nan 0.000 0.507 119 V N 1.429 121.291 119.914 -0.086 0.000 2.275 119 V HA 0.364 4.480 4.120 -0.007 0.000 0.272 119 V C -1.586 174.479 176.094 -0.047 0.000 1.028 119 V CA -1.631 60.627 62.300 -0.070 0.000 0.810 119 V CB 1.377 33.157 31.823 -0.073 0.000 1.043 119 V HN 0.148 nan 8.190 nan 0.000 0.453 120 P HA 0.186 nan 4.420 nan 0.000 0.268 120 P C -0.456 176.870 177.300 0.044 0.000 1.205 120 P CA -0.073 63.041 63.100 0.023 0.000 0.771 120 P CB 0.689 32.305 31.700 -0.139 0.000 0.858 121 E N 1.661 121.947 120.200 0.143 0.000 2.092 121 E HA 0.436 4.782 4.350 -0.007 0.000 0.271 121 E C -1.117 175.602 176.600 0.199 0.000 0.919 121 E CA -0.439 56.048 56.400 0.144 0.000 0.760 121 E CB 0.507 30.315 29.700 0.179 0.000 1.106 121 E HN 0.136 nan 8.360 nan 0.000 0.408 122 S N 4.303 120.082 115.700 0.131 0.000 2.519 122 S HA 0.385 4.851 4.470 -0.007 0.000 0.309 122 S C -1.105 173.558 174.600 0.105 0.000 1.100 122 S CA -0.960 57.333 58.200 0.155 0.000 1.059 122 S CB 0.541 63.775 63.200 0.057 0.000 1.008 122 S HN 0.581 nan 8.310 nan 0.000 0.478 123 N N 4.160 122.925 118.700 0.110 0.000 2.437 123 N HA 0.247 4.983 4.740 -0.007 0.000 0.243 123 N C -1.271 174.274 175.510 0.058 0.000 1.041 123 N CA -0.147 52.941 53.050 0.063 0.000 0.940 123 N CB 0.501 39.012 38.487 0.039 0.000 1.133 123 N HN 0.518 nan 8.380 nan 0.000 0.506 124 D N 1.530 121.958 120.400 0.047 0.000 2.181 124 D HA 0.149 4.785 4.640 -0.007 0.000 0.248 124 D C -0.180 176.148 176.300 0.047 0.000 1.020 124 D CA 0.051 54.077 54.000 0.045 0.000 0.891 124 D CB 0.952 41.773 40.800 0.035 0.000 1.187 124 D HN 0.558 nan 8.370 nan 0.000 0.443 125 D N 0.977 121.408 120.400 0.053 0.000 2.705 125 D HA -0.198 4.438 4.640 -0.007 0.000 0.240 125 D C 1.253 177.618 176.300 0.109 0.000 1.137 125 D CA 0.344 54.389 54.000 0.077 0.000 0.677 125 D CB -1.126 39.718 40.800 0.073 0.000 1.049 125 D HN 0.577 nan 8.370 nan 0.000 0.427 126 I N -3.212 117.410 120.570 0.086 0.000 2.700 126 I HA 0.055 4.221 4.170 -0.007 0.000 0.261 126 I C 2.021 178.356 176.117 0.362 0.000 1.219 126 I CA 1.300 62.693 61.300 0.155 0.000 1.463 126 I CB -0.234 37.786 38.000 0.032 0.000 1.092 126 I HN 0.194 nan 8.210 nan 0.000 0.452 127 G N 1.250 110.262 108.800 0.355 0.000 2.920 127 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.208 127 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.208 127 G C 0.553 175.720 174.900 0.444 0.000 1.159 127 G CA -0.179 45.213 45.100 0.487 0.000 0.784 127 G HN 0.368 nan 8.290 nan 0.000 0.535 128 N N 0.863 119.778 118.700 0.359 0.000 2.605 128 N HA 0.089 4.824 4.740 -0.007 0.000 0.282 128 N C -1.333 174.333 175.510 0.260 0.000 1.206 128 N CA -0.317 52.880 53.050 0.246 0.000 1.074 128 N CB -0.161 38.395 38.487 0.114 0.000 1.434 128 N HN 0.171 nan 8.380 nan 0.000 0.506 129 W N 0.553 121.896 121.300 0.070 0.000 2.864 129 W HA 0.449 5.103 4.660 -0.009 0.000 0.343 129 W C 0.021 176.572 176.519 0.053 0.000 1.109 129 W CA -0.556 56.825 57.345 0.060 0.000 1.192 129 W CB 1.117 30.607 29.460 0.049 0.000 1.426 129 W HN 0.175 nan 8.180 nan 0.000 0.529 130 T N -0.142 114.572 114.554 0.267 0.000 2.907 130 T HA 0.739 5.085 4.350 -0.007 0.000 0.292 130 T C -1.098 173.693 174.700 0.152 0.000 1.043 130 T CA -0.846 61.364 62.100 0.184 0.000 1.003 130 T CB 1.632 70.593 68.868 0.156 0.000 1.084 130 T HN 0.184 nan 8.240 nan 0.000 0.483 131 I N 1.830 122.458 120.570 0.098 0.000 2.355 131 I HA 0.656 4.822 4.170 -0.007 0.000 0.288 131 I C 1.014 177.140 176.117 0.015 0.000 0.999 131 I CA 0.291 61.615 61.300 0.040 0.000 1.163 131 I CB 0.248 38.267 38.000 0.032 0.000 1.316 131 I HN 1.335 nan 8.210 nan 0.000 0.454 132 G N 5.377 114.141 108.800 -0.060 0.000 2.690 132 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.686 132 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.686 132 G C -1.119 173.829 174.900 0.081 0.000 1.277 132 G CA -0.864 44.204 45.100 -0.052 0.000 0.799 132 G HN 0.258 nan 8.290 nan 0.000 0.613 133 F N 0.000 119.959 119.950 0.015 0.000 2.286 133 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 133 F CA 0.000 58.006 58.000 0.009 0.000 1.383 133 F CB 0.000 39.003 39.000 0.005 0.000 1.145 133 F HN 0.000 nan 8.300 nan 0.000 0.574