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 3d6w_1_A DATA FIRST_RESID 106 DATA SEQUENCE GKSVVTLKTT DGWIPVPFSK VXYLEAKDKK TYVNAEELTG THKYSLQEFE DATA SEQUENCE YLLPKDSFIR CHRSFIVNVN HIKAIYPDTH STFLLSXDNG ERVPVSQSYA DATA SEQUENCE SYFRKLLGF 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 106 G C 0.000 174.929 174.900 0.049 0.000 0.946 106 G CA 0.000 45.130 45.100 0.049 0.000 0.502 107 K N -0.308 120.137 120.400 0.074 0.000 2.532 107 K HA 0.591 4.913 4.320 0.002 0.000 0.265 107 K C -0.145 176.330 176.600 -0.209 0.000 0.948 107 K CA 0.027 56.321 56.287 0.012 0.000 0.842 107 K CB 2.350 34.933 32.500 0.138 0.000 1.392 107 K HN 0.534 nan 8.250 nan 0.000 0.436 108 S N -0.770 114.603 115.700 -0.544 0.000 2.820 108 S HA 0.179 4.650 4.470 0.002 0.000 0.265 108 S C -0.354 173.644 174.600 -1.002 0.000 1.043 108 S CA -0.107 57.584 58.200 -0.849 0.000 1.245 108 S CB 0.178 63.191 63.200 -0.312 0.000 1.187 108 S HN 0.327 nan 8.310 nan 0.000 0.673 109 V N -0.725 118.714 119.914 -0.791 0.000 2.876 109 V HA 0.939 5.060 4.120 0.002 0.000 0.312 109 V C -0.867 175.178 176.094 -0.082 0.000 1.085 109 V CA -0.900 61.181 62.300 -0.366 0.000 0.945 109 V CB 1.783 33.524 31.823 -0.137 0.000 1.017 109 V HN 0.134 nan 8.190 nan 0.000 0.428 110 V N 1.931 121.946 119.914 0.168 0.000 2.459 110 V HA 0.540 4.661 4.120 0.002 0.000 0.295 110 V C 0.398 176.623 176.094 0.218 0.000 1.029 110 V CA -0.251 62.229 62.300 0.300 0.000 0.874 110 V CB 1.561 33.588 31.823 0.340 0.000 0.985 110 V HN 1.014 nan 8.190 nan 0.000 0.438 111 T N 6.576 121.274 114.554 0.239 0.000 2.762 111 T HA 0.501 4.852 4.350 0.002 0.000 0.303 111 T C -0.063 174.783 174.700 0.243 0.000 0.977 111 T CA -0.234 61.967 62.100 0.168 0.000 0.961 111 T CB 0.088 68.967 68.868 0.019 0.000 0.944 111 T HN 0.376 nan 8.240 nan 0.000 0.481 112 L N 3.100 124.459 121.223 0.227 0.000 2.350 112 L HA 0.458 4.799 4.340 0.002 0.000 0.275 112 L C 0.651 177.665 176.870 0.239 0.000 1.099 112 L CA -0.881 54.079 54.840 0.200 0.000 0.808 112 L CB 0.764 42.898 42.059 0.124 0.000 1.149 112 L HN 0.506 nan 8.230 nan 0.000 0.442 113 K N 2.400 122.904 120.400 0.173 0.000 2.276 113 K HA 0.278 4.600 4.320 0.002 0.000 0.285 113 K C -0.167 176.361 176.600 -0.120 0.000 1.062 113 K CA -0.392 55.877 56.287 -0.031 0.000 0.918 113 K CB 0.817 33.298 32.500 -0.031 0.000 1.055 113 K HN 0.733 nan 8.250 nan 0.000 0.477 114 T N 0.637 115.062 114.554 -0.214 0.000 2.910 114 T HA 0.119 4.470 4.350 0.002 0.000 0.279 114 T C 1.579 176.145 174.700 -0.223 0.000 0.989 114 T CA -0.325 61.680 62.100 -0.157 0.000 0.968 114 T CB 1.167 69.973 68.868 -0.103 0.000 1.135 114 T HN 0.669 nan 8.240 nan 0.000 0.562 115 T N -0.324 114.143 114.554 -0.145 0.000 2.665 115 T HA -0.205 4.147 4.350 0.002 0.000 0.268 115 T C 1.280 175.869 174.700 -0.186 0.000 1.035 115 T CA 1.838 63.856 62.100 -0.136 0.000 1.151 115 T CB -0.678 68.142 68.868 -0.081 0.000 0.862 115 T HN 0.800 nan 8.240 nan 0.000 0.438 116 D N 1.035 121.322 120.400 -0.188 0.000 2.463 116 D HA 0.316 4.958 4.640 0.002 0.000 0.237 116 D C 1.239 177.368 176.300 -0.284 0.000 1.013 116 D CA 0.494 54.380 54.000 -0.191 0.000 0.910 116 D CB -0.475 40.257 40.800 -0.113 0.000 1.080 116 D HN 0.624 nan 8.370 nan 0.000 0.498 117 G N -1.598 107.018 108.800 -0.307 0.000 3.086 117 G HA2 0.504 4.466 3.960 0.002 0.000 0.282 117 G HA3 0.504 4.466 3.960 0.002 0.000 0.282 117 G C -1.518 173.142 174.900 -0.400 0.000 1.343 117 G CA -0.915 43.995 45.100 -0.317 0.000 0.895 117 G HN -0.005 nan 8.290 nan 0.000 0.557 118 W N -0.137 121.151 121.300 -0.020 0.000 2.761 118 W HA 0.624 5.285 4.660 0.002 0.000 0.340 118 W C -0.930 175.583 176.519 -0.010 0.000 1.072 118 W CA -0.590 56.742 57.345 -0.022 0.000 1.215 118 W CB 2.107 31.545 29.460 -0.035 0.000 1.420 118 W HN 0.144 nan 8.180 nan 0.000 0.519 119 I N 4.098 124.805 120.570 0.230 0.000 2.411 119 I HA 0.190 4.362 4.170 0.002 0.000 0.284 119 I C -2.238 173.954 176.117 0.124 0.000 1.012 119 I CA -2.154 59.226 61.300 0.134 0.000 1.119 119 I CB 1.871 39.921 38.000 0.083 0.000 1.261 119 I HN -0.165 nan 8.210 nan 0.000 0.448 120 P HA 0.146 nan 4.420 nan 0.000 0.271 120 P C -0.678 176.657 177.300 0.058 0.000 1.226 120 P CA -0.053 63.087 63.100 0.066 0.000 0.765 120 P CB 0.891 32.610 31.700 0.032 0.000 0.835 121 V N 6.489 126.445 119.914 0.069 0.000 2.540 121 V HA 0.392 4.514 4.120 0.002 0.000 0.302 121 V C -2.221 173.914 176.094 0.067 0.000 1.035 121 V CA -2.380 59.964 62.300 0.073 0.000 0.873 121 V CB 1.940 33.817 31.823 0.089 0.000 0.992 121 V HN 0.422 nan 8.190 nan 0.000 0.428 122 P HA 0.194 nan 4.420 nan 0.000 0.271 122 P C 0.590 178.011 177.300 0.202 0.000 1.218 122 P CA -0.184 62.936 63.100 0.034 0.000 0.780 122 P CB 0.438 32.168 31.700 0.051 0.000 0.901 123 F N 0.903 120.936 119.950 0.138 0.000 2.154 123 F HA -0.201 4.328 4.527 0.003 0.000 0.301 123 F C 2.488 178.486 175.800 0.330 0.000 1.087 123 F CA 1.957 60.098 58.000 0.236 0.000 1.274 123 F CB -2.032 37.126 39.000 0.262 0.000 1.009 123 F HN 0.309 nan 8.300 nan 0.000 0.485 124 S N -0.369 115.575 115.700 0.406 0.000 2.442 124 S HA -0.159 4.312 4.470 0.002 0.000 0.236 124 S C 1.647 176.461 174.600 0.357 0.000 1.007 124 S CA 0.917 59.298 58.200 0.301 0.000 0.965 124 S CB -0.377 62.931 63.200 0.179 0.000 0.773 124 S HN 0.363 nan 8.310 nan 0.000 0.504 125 K N 0.860 121.428 120.400 0.280 0.000 2.374 125 K HA 0.317 4.639 4.320 0.002 0.000 0.196 125 K C 0.404 177.038 176.600 0.057 0.000 1.023 125 K CA -0.001 56.400 56.287 0.190 0.000 1.103 125 K CB 0.366 32.939 32.500 0.121 0.000 0.848 125 K HN 0.314 nan 8.250 nan 0.000 0.528 129 L N 2.114 123.465 121.223 0.213 0.000 2.362 129 L HA 0.667 5.009 4.340 0.002 0.000 0.271 129 L C -0.764 176.192 176.870 0.144 0.000 1.002 129 L CA -0.659 54.187 54.840 0.010 0.000 0.818 129 L CB 2.169 44.085 42.059 -0.238 0.000 1.298 129 L HN 0.763 nan 8.230 nan 0.000 0.420 130 E N 1.582 121.811 120.200 0.048 0.000 2.246 130 E HA 0.728 5.079 4.350 0.002 0.000 0.266 130 E C -1.294 175.253 176.600 -0.088 0.000 0.880 130 E CA -0.904 55.384 56.400 -0.187 0.000 0.762 130 E CB 1.791 31.405 29.700 -0.143 0.000 1.180 130 E HN 0.712 nan 8.360 nan 0.000 0.416 131 A N 5.249 127.954 122.820 -0.192 0.000 2.347 131 A HA 0.393 4.715 4.320 0.002 0.000 0.287 131 A C -0.409 177.145 177.584 -0.050 0.000 1.199 131 A CA -0.057 51.949 52.037 -0.051 0.000 0.851 131 A CB 0.320 19.302 19.000 -0.031 0.000 1.118 131 A HN 0.527 nan 8.150 nan 0.000 0.525 132 K N 2.834 123.289 120.400 0.090 0.000 2.557 132 K HA 0.270 4.591 4.320 0.002 0.000 0.257 132 K C -1.243 175.463 176.600 0.176 0.000 0.933 132 K CA -0.542 55.802 56.287 0.095 0.000 0.820 132 K CB 1.097 33.626 32.500 0.048 0.000 1.330 132 K HN 0.658 nan 8.250 nan 0.000 0.432 133 D N 4.134 124.597 120.400 0.104 0.000 2.737 133 D HA -0.191 4.451 4.640 0.002 0.000 0.233 133 D C -0.498 175.860 176.300 0.097 0.000 1.155 133 D CA 1.394 55.455 54.000 0.102 0.000 0.667 133 D CB -0.329 40.545 40.800 0.124 0.000 1.060 133 D HN 0.842 nan 8.370 nan 0.000 0.427 134 K N -2.685 117.760 120.400 0.075 0.000 3.446 134 K HA -0.233 4.088 4.320 0.002 0.000 0.312 134 K C 0.280 176.903 176.600 0.039 0.000 1.329 134 K CA 1.274 57.593 56.287 0.053 0.000 0.935 134 K CB -1.098 31.427 32.500 0.042 0.000 1.281 134 K HN 0.414 nan 8.250 nan 0.000 0.457 135 K N 0.193 120.616 120.400 0.037 0.000 2.400 135 K HA 0.409 4.730 4.320 0.002 0.000 0.246 135 K C -0.368 176.197 176.600 -0.058 0.000 0.995 135 K CA -0.662 55.589 56.287 -0.061 0.000 0.840 135 K CB 1.734 34.092 32.500 -0.236 0.000 1.293 135 K HN -0.142 nan 8.250 nan 0.000 0.445 136 T N 1.617 116.118 114.554 -0.087 0.000 2.767 136 T HA 0.323 4.675 4.350 0.002 0.000 0.288 136 T C -1.096 173.490 174.700 -0.191 0.000 0.963 136 T CA -0.343 61.743 62.100 -0.023 0.000 1.019 136 T CB 0.033 68.994 68.868 0.154 0.000 0.923 136 T HN 0.245 nan 8.240 nan 0.000 0.468 137 Y N 1.828 122.123 120.300 -0.010 0.000 2.331 137 Y HA 0.438 4.990 4.550 0.002 0.000 0.338 137 Y C 0.133 175.971 175.900 -0.103 0.000 0.976 137 Y CA -0.978 57.102 58.100 -0.032 0.000 1.137 137 Y CB 1.098 39.539 38.460 -0.032 0.000 1.172 137 Y HN 0.316 nan 8.280 nan 0.000 0.478 138 V N 4.065 123.981 119.914 0.005 0.000 2.348 138 V HA 0.204 4.326 4.120 0.002 0.000 0.270 138 V C -0.573 175.448 176.094 -0.122 0.000 1.037 138 V CA -0.934 61.298 62.300 -0.113 0.000 0.872 138 V CB 0.385 32.150 31.823 -0.096 0.000 1.002 138 V HN 0.702 nan 8.190 nan 0.000 0.464 139 N N 3.951 122.468 118.700 -0.304 0.000 2.500 139 N HA 0.607 5.349 4.740 0.002 0.000 0.236 139 N C 0.024 175.342 175.510 -0.320 0.000 1.022 139 N CA 0.001 52.799 53.050 -0.420 0.000 0.935 139 N CB 1.382 39.244 38.487 -1.042 0.000 1.147 139 N HN 0.873 nan 8.380 nan 0.000 0.512 140 A N 1.436 124.156 122.820 -0.168 0.000 2.269 140 A HA 0.354 4.676 4.320 0.002 0.000 0.327 140 A C 0.992 178.516 177.584 -0.100 0.000 1.112 140 A CA -0.549 51.420 52.037 -0.113 0.000 0.865 140 A CB 0.669 19.651 19.000 -0.031 0.000 1.227 140 A HN 0.672 nan 8.150 nan 0.000 0.498 141 E N -0.142 120.012 120.200 -0.077 0.000 2.118 141 E HA -0.187 4.164 4.350 0.002 0.000 0.195 141 E C 0.944 177.537 176.600 -0.010 0.000 0.992 141 E CA 1.865 58.240 56.400 -0.041 0.000 0.804 141 E CB 0.066 29.775 29.700 0.015 0.000 0.741 141 E HN 0.773 nan 8.360 nan 0.000 0.458 142 E N -0.286 119.912 120.200 -0.002 0.000 2.490 142 E HA 0.071 4.422 4.350 0.002 0.000 0.209 142 E C -0.029 176.572 176.600 0.002 0.000 0.971 142 E CA -0.106 56.298 56.400 0.006 0.000 0.988 142 E CB 0.724 30.433 29.700 0.016 0.000 1.029 142 E HN 0.020 nan 8.360 nan 0.000 0.496 143 L N -2.524 118.696 121.223 -0.005 0.000 2.720 143 L HA 0.623 4.964 4.340 0.002 0.000 0.261 143 L C -0.959 175.904 176.870 -0.012 0.000 1.046 143 L CA -0.747 54.091 54.840 -0.002 0.000 0.886 143 L CB 1.129 43.194 42.059 0.010 0.000 1.493 143 L HN -0.294 nan 8.230 nan 0.000 0.407 144 T N -0.016 114.541 114.554 0.006 0.000 2.893 144 T HA 0.964 5.315 4.350 0.002 0.000 0.291 144 T C -0.185 174.556 174.700 0.069 0.000 1.028 144 T CA -0.037 62.078 62.100 0.024 0.000 0.995 144 T CB 1.902 70.782 68.868 0.021 0.000 1.051 144 T HN 1.282 nan 8.240 nan 0.000 0.470 145 G N 0.427 109.286 108.800 0.098 0.000 2.600 145 G HA2 0.583 4.545 3.960 0.002 0.000 0.293 145 G HA3 0.583 4.545 3.960 0.002 0.000 0.293 145 G C -1.308 173.616 174.900 0.040 0.000 1.408 145 G CA -0.504 44.644 45.100 0.080 0.000 0.782 145 G HN 0.672 nan 8.290 nan 0.000 0.482 146 T N 0.173 114.708 114.554 -0.032 0.000 2.895 146 T HA 0.634 4.985 4.350 0.002 0.000 0.283 146 T C -1.022 173.683 174.700 0.007 0.000 1.014 146 T CA -0.317 61.691 62.100 -0.154 0.000 1.037 146 T CB 0.981 69.719 68.868 -0.217 0.000 1.006 146 T HN 0.501 nan 8.240 nan 0.000 0.468 147 H N 1.735 120.774 119.070 -0.051 0.000 2.851 147 H HA 0.315 4.872 4.556 0.002 0.000 0.372 147 H C 0.500 175.830 175.328 0.004 0.000 1.158 147 H CA -0.651 55.413 56.048 0.027 0.000 1.159 147 H CB 1.981 31.865 29.762 0.203 0.000 1.757 147 H HN 0.676 nan 8.280 nan 0.000 0.546 148 K N 2.010 122.325 120.400 -0.141 0.000 2.366 148 K HA 0.019 4.340 4.320 0.002 0.000 0.198 148 K C -0.227 176.529 176.600 0.259 0.000 1.044 148 K CA 0.541 56.838 56.287 0.015 0.000 0.973 148 K CB 0.174 32.609 32.500 -0.107 0.000 0.767 148 K HN 0.096 nan 8.250 nan 0.000 0.475 149 Y N 2.712 123.231 120.300 0.364 0.000 2.301 149 Y HA 0.135 4.686 4.550 0.002 0.000 0.328 149 Y C 1.125 177.097 175.900 0.120 0.000 1.242 149 Y CA -1.967 56.155 58.100 0.036 0.000 1.323 149 Y CB 0.921 39.082 38.460 -0.498 0.000 1.266 149 Y HN 0.128 nan 8.280 nan 0.000 0.527 150 S N 1.328 117.165 115.700 0.228 0.000 2.681 150 S HA 0.327 4.798 4.470 0.002 0.000 0.270 150 S C 1.017 175.779 174.600 0.271 0.000 1.209 150 S CA -0.748 57.571 58.200 0.198 0.000 0.988 150 S CB 0.571 63.833 63.200 0.103 0.000 1.006 150 S HN 0.654 nan 8.310 nan 0.000 0.558 151 L N 0.389 121.746 121.223 0.222 0.000 2.201 151 L HA -0.104 4.237 4.340 0.002 0.000 0.212 151 L C 3.018 180.001 176.870 0.188 0.000 1.105 151 L CA 1.329 56.304 54.840 0.224 0.000 0.775 151 L CB -0.600 41.540 42.059 0.134 0.000 0.913 151 L HN 0.861 nan 8.230 nan 0.000 0.440 152 Q N 0.517 120.394 119.800 0.129 0.000 2.046 152 Q HA -0.236 4.106 4.340 0.002 0.000 0.200 152 Q C 1.959 177.999 176.000 0.067 0.000 0.975 152 Q CA 1.710 57.567 55.803 0.091 0.000 0.836 152 Q CB 0.122 28.892 28.738 0.054 0.000 0.896 152 Q HN 0.524 nan 8.270 nan 0.000 0.428 153 E N -0.363 119.839 120.200 0.003 0.000 2.051 153 E HA -0.175 4.176 4.350 0.002 0.000 0.192 153 E C 1.774 178.323 176.600 -0.085 0.000 0.991 153 E CA 1.210 57.531 56.400 -0.132 0.000 0.799 153 E CB -0.142 29.340 29.700 -0.363 0.000 0.748 153 E HN 0.302 nan 8.360 nan 0.000 0.449 154 F N 1.682 121.633 119.950 0.003 0.000 2.161 154 F HA -0.177 4.351 4.527 0.002 0.000 0.300 154 F C 2.182 177.944 175.800 -0.062 0.000 1.089 154 F CA 1.259 59.227 58.000 -0.052 0.000 1.282 154 F CB -0.194 38.750 39.000 -0.094 0.000 1.010 154 F HN 0.029 nan 8.300 nan 0.000 0.485 155 E N -1.324 118.988 120.200 0.186 0.000 2.153 155 E HA -0.280 4.071 4.350 0.002 0.000 0.194 155 E C 1.956 178.623 176.600 0.113 0.000 0.988 155 E CA 1.346 57.834 56.400 0.146 0.000 0.811 155 E CB -0.398 29.400 29.700 0.164 0.000 0.746 155 E HN 0.562 nan 8.360 nan 0.000 0.466 156 Y N 1.387 121.688 120.300 0.001 0.000 2.220 156 Y HA -0.160 4.391 4.550 0.002 0.000 0.291 156 Y C 2.032 177.916 175.900 -0.027 0.000 1.129 156 Y CA 1.466 59.554 58.100 -0.021 0.000 1.161 156 Y CB -0.001 38.420 38.460 -0.064 0.000 0.997 156 Y HN 0.053 nan 8.280 nan 0.000 0.522 157 L N -1.063 120.094 121.223 -0.110 0.000 2.416 157 L HA 0.287 4.629 4.340 0.002 0.000 0.216 157 L C -0.074 176.681 176.870 -0.192 0.000 1.098 157 L CA 0.541 55.280 54.840 -0.168 0.000 0.840 157 L CB -0.511 41.549 42.059 0.001 0.000 0.981 157 L HN -0.031 nan 8.230 nan 0.000 0.462 158 L N 2.283 123.356 121.223 -0.250 0.000 2.371 158 L HA 0.405 4.746 4.340 0.002 0.000 0.272 158 L C -1.933 174.840 176.870 -0.161 0.000 1.124 158 L CA -1.998 52.553 54.840 -0.481 0.000 0.816 158 L CB 0.326 41.945 42.059 -0.734 0.000 1.129 158 L HN -0.030 nan 8.230 nan 0.000 0.448 159 P HA 0.004 nan 4.420 nan 0.000 0.267 159 P C -0.137 177.267 177.300 0.173 0.000 1.209 159 P CA -0.197 62.978 63.100 0.126 0.000 0.763 159 P CB 0.385 32.215 31.700 0.217 0.000 0.816 160 K N 3.087 123.542 120.400 0.092 0.000 2.439 160 K HA -0.109 4.212 4.320 0.002 0.000 0.197 160 K C 0.669 177.305 176.600 0.059 0.000 1.041 160 K CA 0.995 57.335 56.287 0.089 0.000 0.970 160 K CB -0.204 32.331 32.500 0.059 0.000 0.773 160 K HN 0.292 nan 8.250 nan 0.000 0.479 161 D N 0.355 120.785 120.400 0.049 0.000 2.317 161 D HA -0.051 4.590 4.640 0.002 0.000 0.211 161 D C 1.181 177.462 176.300 -0.032 0.000 0.966 161 D CA 0.594 54.597 54.000 0.005 0.000 0.876 161 D CB 0.370 41.175 40.800 0.008 0.000 0.927 161 D HN 0.176 nan 8.370 nan 0.000 0.519 162 S N -1.624 114.060 115.700 -0.026 0.000 2.741 162 S HA 0.254 4.726 4.470 0.002 0.000 0.245 162 S C -0.103 174.274 174.600 -0.371 0.000 1.083 162 S CA -0.529 57.538 58.200 -0.221 0.000 0.873 162 S CB 0.431 63.450 63.200 -0.302 0.000 0.814 162 S HN 0.087 nan 8.310 nan 0.000 0.476 163 F N 1.362 121.322 119.950 0.017 0.000 2.443 163 F HA 0.640 5.169 4.527 0.002 0.000 0.335 163 F C -0.277 175.569 175.800 0.077 0.000 1.104 163 F CA -0.777 57.247 58.000 0.040 0.000 1.013 163 F CB 1.280 40.274 39.000 -0.010 0.000 1.136 163 F HN -0.012 nan 8.300 nan 0.000 0.470 164 I N 3.096 123.836 120.570 0.283 0.000 2.571 164 I HA 0.413 4.585 4.170 0.002 0.000 0.289 164 I C -0.646 175.687 176.117 0.361 0.000 1.115 164 I CA -1.060 60.422 61.300 0.303 0.000 1.045 164 I CB 1.158 39.291 38.000 0.221 0.000 1.238 164 I HN 0.493 nan 8.210 nan 0.000 0.424 165 R N 5.876 126.605 120.500 0.381 0.000 2.473 165 R HA 0.055 4.397 4.340 0.002 0.000 0.315 165 R C 0.591 177.070 176.300 0.298 0.000 0.972 165 R CA 0.559 56.831 56.100 0.286 0.000 1.047 165 R CB 0.052 30.516 30.300 0.273 0.000 0.932 165 R HN 0.761 nan 8.270 nan 0.000 0.411 166 C N 3.153 122.501 119.300 0.081 0.000 3.491 166 C HA 0.495 4.957 4.460 0.002 0.000 0.298 166 C C -0.004 174.882 174.990 -0.173 0.000 1.424 166 C CA -0.682 58.376 59.018 0.066 0.000 1.772 166 C CB -0.831 26.922 27.740 0.020 0.000 2.447 166 C HN 0.796 nan 8.230 nan 0.000 0.670 167 H N 1.017 119.684 119.070 -0.672 0.000 3.043 167 H HA 0.228 4.786 4.556 0.003 0.000 0.317 167 H C 0.664 175.724 175.328 -0.448 0.000 1.321 167 H CA 0.179 55.978 56.048 -0.415 0.000 1.243 167 H CB 1.181 30.984 29.762 0.069 0.000 1.924 167 H HN 0.252 nan 8.280 nan 0.000 0.527 168 R N 0.977 121.417 120.500 -0.101 0.000 2.249 168 R HA -0.006 4.335 4.340 0.002 0.000 0.230 168 R C 0.363 176.763 176.300 0.165 0.000 1.121 168 R CA 2.046 58.211 56.100 0.109 0.000 0.997 168 R CB 0.040 30.418 30.300 0.129 0.000 0.867 168 R HN 0.141 nan 8.270 nan 0.000 0.465 169 S N -0.969 114.937 115.700 0.344 0.000 2.559 169 S HA 0.328 4.799 4.470 0.002 0.000 0.226 169 S C -0.940 173.387 174.600 -0.455 0.000 1.000 169 S CA -0.495 57.672 58.200 -0.055 0.000 0.948 169 S CB 0.323 63.434 63.200 -0.147 0.000 0.870 169 S HN 0.171 nan 8.310 nan 0.000 0.497 170 F N 0.829 120.797 119.950 0.029 0.000 2.569 170 F HA 0.557 5.085 4.527 0.001 0.000 0.312 170 F C -0.496 175.327 175.800 0.038 0.000 1.109 170 F CA -0.896 57.109 58.000 0.007 0.000 0.919 170 F CB 1.345 40.287 39.000 -0.095 0.000 1.211 170 F HN -0.137 nan 8.300 nan 0.000 0.446 171 I N 3.629 124.358 120.570 0.264 0.000 2.378 171 I HA 0.473 4.644 4.170 0.002 0.000 0.291 171 I C -0.863 175.456 176.117 0.338 0.000 0.992 171 I CA -1.025 60.430 61.300 0.258 0.000 1.154 171 I CB 1.854 39.960 38.000 0.177 0.000 1.315 171 I HN 0.301 nan 8.210 nan 0.000 0.448 172 V N 6.545 126.651 119.914 0.320 0.000 2.630 172 V HA 0.401 4.522 4.120 0.002 0.000 0.305 172 V C -0.296 175.927 176.094 0.215 0.000 1.046 172 V CA -0.550 61.922 62.300 0.287 0.000 0.934 172 V CB 2.043 33.983 31.823 0.195 0.000 1.003 172 V HN 0.728 nan 8.190 nan 0.000 0.451 173 N N 3.889 122.652 118.700 0.105 0.000 2.420 173 N HA 0.117 4.859 4.740 0.002 0.000 0.249 173 N C 0.838 176.296 175.510 -0.086 0.000 1.033 173 N CA 0.257 53.150 53.050 -0.261 0.000 0.944 173 N CB 1.682 40.041 38.487 -0.213 0.000 1.113 173 N HN 0.641 nan 8.380 nan 0.000 0.502 174 V N 1.702 121.531 119.914 -0.142 0.000 2.867 174 V HA -0.087 4.035 4.120 0.002 0.000 0.260 174 V C 1.250 177.279 176.094 -0.109 0.000 1.099 174 V CA 1.306 63.558 62.300 -0.079 0.000 1.122 174 V CB -0.400 31.357 31.823 -0.109 0.000 0.708 174 V HN 0.522 nan 8.190 nan 0.000 0.490 175 N N 0.174 118.772 118.700 -0.169 0.000 2.494 175 N HA -0.041 4.700 4.740 0.002 0.000 0.182 175 N C 1.350 176.651 175.510 -0.347 0.000 1.076 175 N CA 1.150 54.055 53.050 -0.241 0.000 0.908 175 N CB -0.306 38.011 38.487 -0.284 0.000 0.967 175 N HN 0.709 nan 8.380 nan 0.000 0.449 176 H N -0.187 118.850 119.070 -0.055 0.000 2.586 176 H HA 0.265 4.823 4.556 0.002 0.000 0.273 176 H C 0.423 175.748 175.328 -0.005 0.000 0.997 176 H CA -0.204 55.837 56.048 -0.011 0.000 1.177 176 H CB 1.219 30.996 29.762 0.026 0.000 1.471 176 H HN 0.083 nan 8.280 nan 0.000 0.538 177 I N 2.025 122.625 120.570 0.050 0.000 2.471 177 I HA -0.064 4.107 4.170 0.002 0.000 0.286 177 I C 1.640 177.741 176.117 -0.026 0.000 1.079 177 I CA 0.353 61.663 61.300 0.015 0.000 1.398 177 I CB 1.411 39.410 38.000 -0.000 0.000 1.403 177 I HN 0.070 nan 8.210 nan 0.000 0.530 178 K N 5.609 125.996 120.400 -0.021 0.000 2.099 178 K HA 0.273 4.594 4.320 0.002 0.000 0.203 178 K C 0.367 176.906 176.600 -0.102 0.000 1.047 178 K CA 0.679 56.941 56.287 -0.041 0.000 0.963 178 K CB 0.366 32.865 32.500 -0.003 0.000 0.759 178 K HN 0.752 nan 8.250 nan 0.000 0.451 179 A N 0.556 123.289 122.820 -0.145 0.000 2.594 179 A HA 0.565 4.886 4.320 0.002 0.000 0.295 179 A C -1.443 175.895 177.584 -0.410 0.000 1.071 179 A CA -0.835 51.002 52.037 -0.333 0.000 0.685 179 A CB 1.071 19.796 19.000 -0.459 0.000 1.285 179 A HN 0.201 nan 8.150 nan 0.000 0.405 180 I N 1.548 121.803 120.570 -0.525 0.000 2.362 180 I HA 0.436 4.607 4.170 0.002 0.000 0.289 180 I C -1.376 174.444 176.117 -0.496 0.000 0.994 180 I CA -0.430 60.624 61.300 -0.409 0.000 1.158 180 I CB 1.281 39.018 38.000 -0.438 0.000 1.315 180 I HN 0.596 nan 8.210 nan 0.000 0.451 181 Y N 6.736 127.066 120.300 0.050 0.000 2.393 181 Y HA 0.407 4.958 4.550 0.002 0.000 0.341 181 Y C -2.195 173.864 175.900 0.264 0.000 0.988 181 Y CA -2.885 55.280 58.100 0.108 0.000 1.078 181 Y CB 1.542 40.032 38.460 0.050 0.000 1.203 181 Y HN 0.348 nan 8.280 nan 0.000 0.453 182 P HA 0.093 nan 4.420 nan 0.000 0.266 182 P C -0.143 177.245 177.300 0.147 0.000 1.586 182 P CA -0.192 63.085 63.100 0.295 0.000 1.088 182 P CB 0.563 32.419 31.700 0.261 0.000 1.584 183 D N 1.863 122.320 120.400 0.096 0.000 2.234 183 D HA -0.056 4.585 4.640 0.002 0.000 0.205 183 D C 0.603 176.905 176.300 0.002 0.000 0.962 183 D CA 0.983 55.009 54.000 0.043 0.000 0.855 183 D CB -0.117 40.697 40.800 0.023 0.000 0.951 183 D HN 0.365 nan 8.370 nan 0.000 0.500 184 T N -2.805 111.724 114.554 -0.041 0.000 2.696 184 T HA 0.344 4.695 4.350 0.002 0.000 0.291 184 T C 0.789 175.445 174.700 -0.074 0.000 1.095 184 T CA -0.185 61.892 62.100 -0.039 0.000 1.026 184 T CB 1.085 69.897 68.868 -0.094 0.000 1.390 184 T HN 0.180 nan 8.240 nan 0.000 0.513 185 H N -0.395 118.637 119.070 -0.063 0.000 2.502 185 H HA 0.257 4.814 4.556 0.001 0.000 0.283 185 H C 1.697 176.958 175.328 -0.113 0.000 1.015 185 H CA 1.280 57.288 56.048 -0.066 0.000 1.298 185 H CB -0.107 29.633 29.762 -0.036 0.000 1.411 185 H HN 0.516 nan 8.280 nan 0.000 0.556 186 S N -0.725 114.588 115.700 -0.646 0.000 2.512 186 S HA 0.132 4.603 4.470 0.002 0.000 0.216 186 S C 0.823 175.189 174.600 -0.390 0.000 1.006 186 S CA 0.053 57.975 58.200 -0.465 0.000 0.915 186 S CB 0.135 63.029 63.200 -0.509 0.000 0.824 186 S HN 0.590 nan 8.310 nan 0.000 0.497 187 T N -0.637 113.663 114.554 -0.424 0.000 2.907 187 T HA 0.792 5.144 4.350 0.002 0.000 0.290 187 T C -0.956 173.408 174.700 -0.559 0.000 1.066 187 T CA -0.800 61.076 62.100 -0.375 0.000 1.012 187 T CB 1.127 69.888 68.868 -0.180 0.000 1.184 187 T HN 0.059 nan 8.240 nan 0.000 0.522 188 F N -0.133 119.806 119.950 -0.019 0.000 2.575 188 F HA 0.818 5.347 4.527 0.004 0.000 0.330 188 F C -0.579 175.180 175.800 -0.068 0.000 1.056 188 F CA -1.462 56.529 58.000 -0.015 0.000 0.964 188 F CB 1.698 40.690 39.000 -0.014 0.000 1.258 188 F HN 0.462 nan 8.300 nan 0.000 0.484 189 L N 2.446 123.785 121.223 0.194 0.000 2.385 189 L HA 0.591 4.933 4.340 0.002 0.000 0.273 189 L C -1.325 175.597 176.870 0.087 0.000 0.990 189 L CA -0.765 54.117 54.840 0.070 0.000 0.821 189 L CB 1.696 43.796 42.059 0.069 0.000 1.279 189 L HN 0.440 nan 8.230 nan 0.000 0.412 190 L N 3.537 124.736 121.223 -0.040 0.000 2.272 190 L HA 0.521 4.863 4.340 0.002 0.000 0.289 190 L C 0.598 177.461 176.870 -0.012 0.000 1.032 190 L CA -0.237 54.575 54.840 -0.047 0.000 0.810 190 L CB 1.467 43.457 42.059 -0.114 0.000 1.205 190 L HN 0.662 nan 8.230 nan 0.000 0.422 194 N N 1.330 120.082 118.700 0.087 0.000 2.449 194 N HA 0.168 4.910 4.740 0.002 0.000 0.191 194 N C 1.407 176.949 175.510 0.053 0.000 1.161 194 N CA 1.542 54.633 53.050 0.068 0.000 0.863 194 N CB 0.367 38.897 38.487 0.071 0.000 0.980 194 N HN 0.310 nan 8.380 nan 0.000 0.458 195 G N -0.686 108.142 108.800 0.047 0.000 2.195 195 G HA2 -0.268 3.693 3.960 0.002 0.000 0.246 195 G HA3 -0.268 3.693 3.960 0.002 0.000 0.246 195 G C -0.211 174.702 174.900 0.023 0.000 0.984 195 G CA 0.139 45.259 45.100 0.032 0.000 0.633 195 G HN 0.509 nan 8.290 nan 0.000 0.525 196 E N 0.332 120.551 120.200 0.032 0.000 2.369 196 E HA 0.567 4.918 4.350 0.002 0.000 0.255 196 E C 0.741 177.309 176.600 -0.053 0.000 1.172 196 E CA -0.324 56.078 56.400 0.002 0.000 0.932 196 E CB 0.519 30.248 29.700 0.048 0.000 1.040 196 E HN 0.651 nan 8.360 nan 0.000 0.454 197 R N -1.087 119.338 120.500 -0.124 0.000 2.807 197 R HA 0.699 5.041 4.340 0.002 0.000 0.276 197 R C -1.458 174.629 176.300 -0.355 0.000 0.979 197 R CA -0.846 55.149 56.100 -0.175 0.000 0.928 197 R CB 1.323 31.552 30.300 -0.119 0.000 1.191 197 R HN 0.224 nan 8.270 nan 0.000 0.471 198 V N 1.996 121.664 119.914 -0.409 0.000 2.686 198 V HA 0.477 4.598 4.120 0.002 0.000 0.306 198 V C -2.391 173.373 176.094 -0.550 0.000 1.065 198 V CA -1.936 59.940 62.300 -0.706 0.000 0.894 198 V CB 2.300 33.684 31.823 -0.733 0.000 1.004 198 V HN 0.817 nan 8.190 nan 0.000 0.424 199 P HA 0.344 nan 4.420 nan 0.000 0.284 199 P C -0.914 176.254 177.300 -0.220 0.000 1.253 199 P CA -0.300 62.602 63.100 -0.330 0.000 0.800 199 P CB 1.647 33.214 31.700 -0.221 0.000 0.961 200 V N 2.696 122.542 119.914 -0.113 0.000 2.350 200 V HA 0.211 4.333 4.120 0.002 0.000 0.276 200 V C 1.054 177.189 176.094 0.068 0.000 1.028 200 V CA -0.403 61.864 62.300 -0.056 0.000 0.860 200 V CB 0.563 32.272 31.823 -0.190 0.000 0.990 200 V HN 0.705 nan 8.190 nan 0.000 0.453 201 S N 3.240 119.016 115.700 0.127 0.000 2.593 201 S HA 0.122 4.593 4.470 0.002 0.000 0.269 201 S C 1.124 175.758 174.600 0.057 0.000 1.334 201 S CA -0.030 58.203 58.200 0.054 0.000 1.015 201 S CB 1.071 64.197 63.200 -0.123 0.000 0.912 201 S HN 0.786 nan 8.310 nan 0.000 0.541 202 Q N 0.994 120.784 119.800 -0.016 0.000 2.217 202 Q HA -0.210 4.132 4.340 0.002 0.000 0.209 202 Q C 1.986 177.990 176.000 0.007 0.000 0.988 202 Q CA 2.063 57.841 55.803 -0.041 0.000 0.878 202 Q CB -0.434 28.260 28.738 -0.074 0.000 0.909 202 Q HN 0.934 nan 8.270 nan 0.000 0.424 203 S N -1.439 114.281 115.700 0.033 0.000 2.470 203 S HA -0.052 4.419 4.470 0.002 0.000 0.225 203 S C 1.150 175.707 174.600 -0.071 0.000 1.006 203 S CA 0.179 58.365 58.200 -0.023 0.000 0.934 203 S CB -0.121 63.049 63.200 -0.051 0.000 0.778 203 S HN 0.573 nan 8.310 nan 0.000 0.517 204 Y N 1.023 121.359 120.300 0.061 0.000 2.449 204 Y HA 0.555 5.106 4.550 0.002 0.000 0.254 204 Y C 2.472 178.540 175.900 0.281 0.000 1.140 204 Y CA -0.114 58.092 58.100 0.178 0.000 1.272 204 Y CB -0.227 38.353 38.460 0.201 0.000 1.114 204 Y HN 0.393 nan 8.280 nan 0.000 0.525 205 A N -0.488 122.526 122.820 0.323 0.000 1.933 205 A HA -0.181 4.140 4.320 0.002 0.000 0.218 205 A C 2.323 180.150 177.584 0.405 0.000 1.175 205 A CA 2.224 54.489 52.037 0.382 0.000 0.628 205 A CB -0.739 18.328 19.000 0.111 0.000 0.814 205 A HN 0.342 nan 8.150 nan 0.000 0.444 206 S N -1.791 114.055 115.700 0.244 0.000 2.371 206 S HA -0.118 4.354 4.470 0.002 0.000 0.224 206 S C 1.835 176.539 174.600 0.175 0.000 1.029 206 S CA 1.267 59.567 58.200 0.167 0.000 0.978 206 S CB -0.571 62.689 63.200 0.100 0.000 0.833 206 S HN 0.717 nan 8.310 nan 0.000 0.466 207 Y N 1.604 121.970 120.300 0.111 0.000 2.145 207 Y HA -0.197 4.355 4.550 0.003 0.000 0.286 207 Y C 2.015 178.003 175.900 0.147 0.000 1.145 207 Y CA 1.478 59.643 58.100 0.108 0.000 1.148 207 Y CB -0.639 37.895 38.460 0.124 0.000 0.981 207 Y HN 0.233 nan 8.280 nan 0.000 0.507 208 F N 1.911 121.944 119.950 0.138 0.000 2.069 208 F HA -0.254 4.275 4.527 0.003 0.000 0.298 208 F C 2.756 178.458 175.800 -0.164 0.000 1.113 208 F CA 2.574 60.584 58.000 0.018 0.000 1.214 208 F CB -0.582 38.543 39.000 0.208 0.000 0.978 208 F HN 0.135 nan 8.300 nan 0.000 0.474 209 R N 0.349 120.753 120.500 -0.160 0.000 2.115 209 R HA -0.110 4.231 4.340 0.002 0.000 0.230 209 R C 2.074 177.997 176.300 -0.630 0.000 1.111 209 R CA 1.525 57.107 56.100 -0.863 0.000 0.976 209 R CB -0.652 29.039 30.300 -1.015 0.000 0.870 209 R HN 0.247 nan 8.270 nan 0.000 0.445 210 K N 0.456 120.656 120.400 -0.334 0.000 2.026 210 K HA -0.087 4.234 4.320 0.002 0.000 0.208 210 K C 1.965 178.407 176.600 -0.265 0.000 1.048 210 K CA 1.336 57.479 56.287 -0.240 0.000 0.929 210 K CB -0.118 32.305 32.500 -0.130 0.000 0.713 210 K HN 0.046 nan 8.250 nan 0.000 0.439 211 L N 0.353 121.364 121.223 -0.354 0.000 2.131 211 L HA -0.143 4.198 4.340 0.002 0.000 0.210 211 L C 1.805 178.492 176.870 -0.304 0.000 1.092 211 L CA 1.457 56.086 54.840 -0.352 0.000 0.759 211 L CB -0.270 41.486 42.059 -0.505 0.000 0.903 211 L HN 0.113 nan 8.230 nan 0.000 0.435 212 L N -1.086 119.921 121.223 -0.361 0.000 2.529 212 L HA 0.293 4.634 4.340 0.002 0.000 0.223 212 L C 1.334 178.163 176.870 -0.069 0.000 1.113 212 L CA 0.783 55.481 54.840 -0.236 0.000 0.861 212 L CB -0.319 41.568 42.059 -0.286 0.000 1.012 212 L HN 0.334 nan 8.230 nan 0.000 0.461 213 G N -0.162 108.557 108.800 -0.135 0.000 2.212 213 G HA2 -0.300 3.661 3.960 0.002 0.000 0.255 213 G HA3 -0.300 3.661 3.960 0.002 0.000 0.255 213 G C 0.092 175.010 174.900 0.030 0.000 1.062 213 G CA 0.436 45.494 45.100 -0.070 0.000 0.815 213 G HN 0.318 nan 8.290 nan 0.000 0.497 214 F N 0.000 119.883 119.950 -0.111 0.000 2.286 214 F HA 0.000 4.528 4.527 0.002 0.000 0.279 214 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 214 F CB 0.000 38.935 39.000 -0.109 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574