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 2of5_1_D DATA FIRST_RESID 109 DATA SEQUENCE HILNSSPSDR QINQLAQRLG PEWEPMVLSL GLSQTDIYRC KANHPHNVQS DATA SEQUENCE QVVEAFIRWR QRFGKQATFQ SLHNGLRAVE VDPSLLLHML E 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 109 H HA 0.000 nan 4.556 nan 0.000 0.296 109 H C 0.000 175.333 175.328 0.008 0.000 0.993 109 H CA 0.000 56.048 56.048 0.000 0.000 1.023 109 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 110 I N 1.568 121.831 120.570 -0.511 0.000 4.655 110 I HA 0.229 4.399 4.170 -0.000 0.000 0.333 110 I C 0.821 176.815 176.117 -0.205 0.000 1.312 110 I CA 0.048 61.130 61.300 -0.363 0.000 1.270 110 I CB 0.372 38.058 38.000 -0.524 0.000 1.318 110 I HN 0.032 nan 8.210 nan 0.000 0.456 111 L N 1.098 122.194 121.223 -0.211 0.000 2.633 111 L HA -0.040 4.300 4.340 -0.000 0.000 0.235 111 L C 0.760 177.704 176.870 0.122 0.000 1.163 111 L CA 0.896 55.752 54.840 0.026 0.000 0.859 111 L CB -0.875 41.202 42.059 0.030 0.000 0.973 111 L HN 0.354 nan 8.230 nan 0.000 0.451 112 N N -1.257 117.494 118.700 0.084 0.000 2.220 112 N HA -0.017 4.723 4.740 -0.000 0.000 0.195 112 N C 0.426 175.995 175.510 0.098 0.000 1.123 112 N CA -0.019 53.082 53.050 0.085 0.000 0.874 112 N CB 0.521 39.039 38.487 0.052 0.000 0.995 112 N HN 0.177 nan 8.380 nan 0.000 0.498 113 S N -0.684 115.107 115.700 0.152 0.000 2.578 113 S HA 0.522 4.992 4.470 -0.000 0.000 0.283 113 S C 0.158 174.857 174.600 0.164 0.000 1.195 113 S CA -0.838 57.450 58.200 0.147 0.000 1.050 113 S CB 1.631 64.922 63.200 0.151 0.000 1.012 113 S HN -0.064 nan 8.310 nan 0.000 0.511 114 S N 3.579 119.301 115.700 0.038 0.000 2.576 114 S HA 0.393 4.863 4.470 -0.000 0.000 0.276 114 S C -2.087 172.430 174.600 -0.139 0.000 1.339 114 S CA -0.798 57.350 58.200 -0.086 0.000 1.039 114 S CB 0.071 63.217 63.200 -0.090 0.000 0.902 114 S HN 0.728 nan 8.310 nan 0.000 0.516 115 P HA 0.149 nan 4.420 nan 0.000 0.275 115 P C -0.280 177.001 177.300 -0.031 0.000 1.228 115 P CA -0.412 62.498 63.100 -0.318 0.000 0.786 115 P CB 0.663 32.059 31.700 -0.506 0.000 0.927 116 S N 1.229 116.961 115.700 0.055 0.000 2.655 116 S HA 0.122 4.591 4.470 -0.000 0.000 0.265 116 S C 0.964 175.587 174.600 0.038 0.000 1.240 116 S CA -0.319 57.912 58.200 0.052 0.000 0.986 116 S CB 0.293 63.534 63.200 0.068 0.000 0.985 116 S HN 0.370 nan 8.310 nan 0.000 0.562 117 D N 0.908 121.329 120.400 0.034 0.000 2.088 117 D HA -0.161 4.479 4.640 -0.000 0.000 0.191 117 D C 2.057 178.367 176.300 0.018 0.000 0.992 117 D CA 1.375 55.392 54.000 0.028 0.000 0.831 117 D CB -0.435 40.379 40.800 0.024 0.000 0.973 117 D HN 0.643 nan 8.370 nan 0.000 0.447 118 R N 0.865 121.377 120.500 0.020 0.000 2.133 118 R HA -0.201 4.139 4.340 -0.000 0.000 0.247 118 R C 2.134 178.441 176.300 0.012 0.000 1.151 118 R CA 1.524 57.632 56.100 0.013 0.000 0.971 118 R CB -0.163 30.149 30.300 0.020 0.000 0.866 118 R HN 0.328 nan 8.270 nan 0.000 0.447 119 Q N -0.043 119.777 119.800 0.033 0.000 2.079 119 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 119 Q C 2.264 178.252 176.000 -0.020 0.000 0.974 119 Q CA 1.551 57.383 55.803 0.048 0.000 0.840 119 Q CB -0.031 28.790 28.738 0.138 0.000 0.898 119 Q HN 0.434 nan 8.270 nan 0.000 0.430 120 I N 0.912 121.456 120.570 -0.043 0.000 2.286 120 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 120 I C 2.127 178.159 176.117 -0.142 0.000 1.115 120 I CA 0.975 62.202 61.300 -0.122 0.000 1.392 120 I CB -0.260 37.727 38.000 -0.022 0.000 1.065 120 I HN 0.279 nan 8.210 nan 0.000 0.418 121 N N 0.927 119.582 118.700 -0.075 0.000 2.069 121 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 121 N C 1.870 177.326 175.510 -0.090 0.000 1.031 121 N CA 1.676 54.680 53.050 -0.078 0.000 0.852 121 N CB -0.032 38.428 38.487 -0.045 0.000 1.018 121 N HN 0.342 nan 8.380 nan 0.000 0.423 122 Q N -0.614 119.145 119.800 -0.069 0.000 2.079 122 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 122 Q C 1.986 177.931 176.000 -0.092 0.000 0.974 122 Q CA 1.152 56.920 55.803 -0.058 0.000 0.840 122 Q CB -0.233 28.491 28.738 -0.023 0.000 0.898 122 Q HN 0.380 nan 8.270 nan 0.000 0.430 123 L N 1.084 122.223 121.223 -0.140 0.000 1.970 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 123 L C 2.254 178.981 176.870 -0.239 0.000 1.071 123 L CA 2.321 57.035 54.840 -0.210 0.000 0.751 123 L CB -1.087 40.758 42.059 -0.356 0.000 0.889 123 L HN 0.139 nan 8.230 nan 0.000 0.432 124 A N -0.844 121.800 122.820 -0.294 0.000 1.903 124 A HA -0.351 3.969 4.320 -0.000 0.000 0.219 124 A C 2.161 179.655 177.584 -0.151 0.000 1.191 124 A CA 2.311 54.207 52.037 -0.235 0.000 0.638 124 A CB -0.884 17.989 19.000 -0.210 0.000 0.823 124 A HN 0.748 nan 8.150 nan 0.000 0.451 125 Q N -1.190 118.539 119.800 -0.119 0.000 2.197 125 Q HA -0.178 4.162 4.340 -0.000 0.000 0.207 125 Q C 1.893 177.859 176.000 -0.057 0.000 0.984 125 Q CA 1.563 57.319 55.803 -0.079 0.000 0.869 125 Q CB -0.165 28.538 28.738 -0.058 0.000 0.906 125 Q HN 0.626 nan 8.270 nan 0.000 0.426 126 R N -0.079 120.385 120.500 -0.061 0.000 2.334 126 R HA 0.204 4.544 4.340 -0.000 0.000 0.220 126 R C -0.176 176.112 176.300 -0.021 0.000 0.917 126 R CA -0.122 55.956 56.100 -0.037 0.000 1.073 126 R CB 0.373 30.650 30.300 -0.037 0.000 1.056 126 R HN 0.101 nan 8.270 nan 0.000 0.506 127 L N -0.533 120.680 121.223 -0.016 0.000 2.309 127 L HA 0.436 4.776 4.340 -0.000 0.000 0.282 127 L C 0.962 177.889 176.870 0.094 0.000 1.036 127 L CA -0.717 54.153 54.840 0.050 0.000 0.806 127 L CB 1.762 43.879 42.059 0.097 0.000 1.220 127 L HN 0.053 nan 8.230 nan 0.000 0.429 128 G N 1.754 110.632 108.800 0.130 0.000 3.329 128 G HA2 0.276 4.236 3.960 -0.000 0.000 0.180 128 G HA3 0.276 4.236 3.960 -0.000 0.000 0.180 128 G C -1.640 173.426 174.900 0.278 0.000 1.640 128 G CA -0.105 45.086 45.100 0.151 0.000 1.018 128 G HN 0.494 nan 8.290 nan 0.000 0.581 129 P HA -0.029 nan 4.420 nan 0.000 0.219 129 P C 0.867 178.155 177.300 -0.019 0.000 1.150 129 P CA 1.334 64.495 63.100 0.101 0.000 0.814 129 P CB 0.032 31.751 31.700 0.031 0.000 0.787 130 E N 0.444 120.664 120.200 0.032 0.000 2.455 130 E HA -0.171 4.179 4.350 -0.000 0.000 0.202 130 E C 2.058 178.668 176.600 0.017 0.000 1.045 130 E CA 0.731 57.124 56.400 -0.012 0.000 0.872 130 E CB -1.633 28.076 29.700 0.014 0.000 0.792 130 E HN 0.581 nan 8.360 nan 0.000 0.542 131 W N 1.783 123.084 121.300 0.003 0.000 2.354 131 W HA -0.135 4.525 4.660 0.000 0.000 0.315 131 W C 1.157 177.652 176.519 -0.041 0.000 1.206 131 W CA 1.281 58.640 57.345 0.024 0.000 1.290 131 W CB -0.908 28.597 29.460 0.074 0.000 1.152 131 W HN 0.076 nan 8.180 nan 0.000 0.489 132 E N 1.310 120.859 120.200 -1.085 0.000 2.048 132 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 132 E C 0.062 176.386 176.600 -0.460 0.000 1.021 132 E CA 2.500 58.265 56.400 -1.059 0.000 0.825 132 E CB -1.648 27.371 29.700 -1.134 0.000 0.756 132 E HN 0.214 nan 8.360 nan 0.000 0.454 133 P HA -0.204 nan 4.420 nan 0.000 0.215 133 P C 1.568 178.778 177.300 -0.149 0.000 1.153 133 P CA 1.268 64.249 63.100 -0.198 0.000 0.853 133 P CB -0.073 31.539 31.700 -0.147 0.000 0.788 134 M N 0.227 119.759 119.600 -0.113 0.000 2.180 134 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 134 M C 1.887 178.104 176.300 -0.138 0.000 1.071 134 M CA 2.354 57.609 55.300 -0.075 0.000 1.096 134 M CB -0.852 31.762 32.600 0.024 0.000 1.276 134 M HN -0.148 nan 8.290 nan 0.000 0.426 135 V N -0.577 119.227 119.914 -0.183 0.000 2.660 135 V HA -0.255 3.865 4.120 -0.000 0.000 0.257 135 V C 2.060 178.053 176.094 -0.167 0.000 1.088 135 V CA 1.791 63.924 62.300 -0.278 0.000 1.106 135 V CB -1.378 30.274 31.823 -0.284 0.000 0.686 135 V HN 0.601 nan 8.190 nan 0.000 0.481 136 L N 1.651 122.785 121.223 -0.149 0.000 2.005 136 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 136 L C 2.877 179.702 176.870 -0.074 0.000 1.072 136 L CA 1.963 56.738 54.840 -0.108 0.000 0.744 136 L CB -0.663 41.321 42.059 -0.126 0.000 0.895 136 L HN 0.620 nan 8.230 nan 0.000 0.433 137 S N -0.838 114.812 115.700 -0.083 0.000 2.595 137 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 137 S C 1.578 176.140 174.600 -0.063 0.000 0.974 137 S CA 0.601 58.763 58.200 -0.062 0.000 0.942 137 S CB -0.305 62.860 63.200 -0.058 0.000 0.766 137 S HN 0.370 nan 8.310 nan 0.000 0.536 138 L N -0.296 120.879 121.223 -0.080 0.000 2.470 138 L HA 0.422 4.762 4.340 -0.000 0.000 0.219 138 L C 1.898 178.789 176.870 0.034 0.000 1.071 138 L CA 0.660 55.460 54.840 -0.067 0.000 0.850 138 L CB 0.307 42.192 42.059 -0.289 0.000 1.040 138 L HN 0.568 nan 8.230 nan 0.000 0.475 139 G N -0.850 108.003 108.800 0.088 0.000 2.870 139 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.216 139 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.216 139 G C 0.001 175.084 174.900 0.305 0.000 0.973 139 G CA -0.606 44.631 45.100 0.229 0.000 0.807 139 G HN 0.022 nan 8.290 nan 0.000 0.573 140 L N 1.556 122.882 121.223 0.172 0.000 2.416 140 L HA 0.800 5.140 4.340 -0.000 0.000 0.263 140 L C 1.027 177.908 176.870 0.019 0.000 1.065 140 L CA -0.422 54.480 54.840 0.102 0.000 0.798 140 L CB 1.550 43.641 42.059 0.053 0.000 1.267 140 L HN 0.320 nan 8.230 nan 0.000 0.467 141 S N -1.325 114.367 115.700 -0.013 0.000 2.689 141 S HA 0.271 4.741 4.470 -0.000 0.000 0.306 141 S C 0.398 174.915 174.600 -0.138 0.000 1.104 141 S CA -0.795 57.373 58.200 -0.054 0.000 0.973 141 S CB 1.844 65.032 63.200 -0.020 0.000 1.121 141 S HN 0.533 nan 8.310 nan 0.000 0.523 142 Q N 0.928 120.610 119.800 -0.196 0.000 2.152 142 Q HA -0.103 4.237 4.340 -0.000 0.000 0.206 142 Q C 2.005 177.734 176.000 -0.451 0.000 0.985 142 Q CA 2.264 57.798 55.803 -0.448 0.000 0.863 142 Q CB -1.300 27.229 28.738 -0.347 0.000 0.904 142 Q HN 0.888 nan 8.270 nan 0.000 0.422 143 T N 1.686 116.180 114.554 -0.100 0.000 2.652 143 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 143 T C 1.277 175.996 174.700 0.033 0.000 1.039 143 T CA 1.507 63.642 62.100 0.058 0.000 1.153 143 T CB -0.237 68.670 68.868 0.065 0.000 0.863 143 T HN 0.295 nan 8.240 nan 0.000 0.428 144 D N 0.998 121.392 120.400 -0.010 0.000 2.104 144 D HA -0.059 4.581 4.640 -0.000 0.000 0.194 144 D C 2.155 178.473 176.300 0.031 0.000 0.994 144 D CA 0.984 54.996 54.000 0.019 0.000 0.830 144 D CB -0.377 40.433 40.800 0.016 0.000 0.959 144 D HN 0.372 nan 8.370 nan 0.000 0.452 145 I N 0.369 120.907 120.570 -0.054 0.000 2.179 145 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 145 I C 2.376 178.538 176.117 0.074 0.000 1.088 145 I CA 1.021 62.312 61.300 -0.015 0.000 1.357 145 I CB -0.376 37.481 38.000 -0.238 0.000 1.051 145 I HN -0.028 nan 8.210 nan 0.000 0.409 146 Y N 1.073 121.406 120.300 0.055 0.000 2.207 146 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 146 Y C 2.660 178.597 175.900 0.062 0.000 1.156 146 Y CA 1.131 59.261 58.100 0.050 0.000 1.182 146 Y CB -0.840 37.633 38.460 0.022 0.000 0.979 146 Y HN 0.083 nan 8.280 nan 0.000 0.521 147 R N -1.594 119.032 120.500 0.209 0.000 2.189 147 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 147 R C 2.194 178.583 176.300 0.147 0.000 1.074 147 R CA 1.038 57.224 56.100 0.142 0.000 0.991 147 R CB -0.502 29.859 30.300 0.102 0.000 0.883 147 R HN 0.315 nan 8.270 nan 0.000 0.457 148 C N 0.280 119.688 119.300 0.180 0.000 2.518 148 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 148 C C 2.197 177.331 174.990 0.241 0.000 1.279 148 C CA 0.522 59.667 59.018 0.213 0.000 1.703 148 C CB -0.441 27.427 27.740 0.212 0.000 2.072 148 C HN 0.438 nan 8.230 nan 0.000 0.487 149 K N 1.197 121.745 120.400 0.246 0.000 2.152 149 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 149 K C 2.130 178.810 176.600 0.133 0.000 1.048 149 K CA 1.474 57.888 56.287 0.212 0.000 0.933 149 K CB -0.272 32.373 32.500 0.241 0.000 0.721 149 K HN 0.511 nan 8.250 nan 0.000 0.447 150 A N 2.210 125.104 122.820 0.123 0.000 1.845 150 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 150 A C 1.729 179.313 177.584 0.000 0.000 1.195 150 A CA 1.702 53.771 52.037 0.053 0.000 0.616 150 A CB -0.505 18.531 19.000 0.059 0.000 0.832 150 A HN 0.252 nan 8.150 nan 0.000 0.443 151 N N -0.146 118.554 118.700 -0.001 0.000 2.453 151 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 151 N C -0.463 174.747 175.510 -0.499 0.000 1.041 151 N CA 0.946 53.871 53.050 -0.208 0.000 0.900 151 N CB -0.240 38.126 38.487 -0.202 0.000 0.961 151 N HN 0.711 nan 8.380 nan 0.000 0.443 152 H N -1.354 117.719 119.070 0.006 0.000 2.490 152 H HA 0.184 4.740 4.556 -0.000 0.000 0.230 152 H C -1.723 173.583 175.328 -0.036 0.000 1.417 152 H CA -1.241 54.806 56.048 -0.002 0.000 1.449 152 H CB 1.354 31.116 29.762 0.001 0.000 1.649 152 H HN -0.009 nan 8.280 nan 0.000 0.519 153 P HA -0.222 nan 4.420 nan 0.000 0.212 153 P C 0.069 177.222 177.300 -0.245 0.000 1.178 153 P CA 1.536 64.494 63.100 -0.236 0.000 0.915 153 P CB 0.387 31.787 31.700 -0.499 0.000 0.788 154 H N 0.151 119.261 119.070 0.066 0.000 2.511 154 H HA 0.233 4.789 4.556 -0.000 0.000 0.346 154 H C 0.809 176.177 175.328 0.066 0.000 1.128 154 H CA -0.395 55.687 56.048 0.056 0.000 1.342 154 H CB 0.310 30.096 29.762 0.040 0.000 1.470 154 H HN 0.222 nan 8.280 nan 0.000 0.546 155 N N 1.616 120.405 118.700 0.147 0.000 3.925 155 N HA -0.172 4.568 4.740 -0.000 0.000 0.278 155 N C -0.063 175.467 175.510 0.034 0.000 2.104 155 N CA 0.232 53.331 53.050 0.082 0.000 2.544 155 N CB -0.304 38.239 38.487 0.093 0.000 0.490 155 N HN 0.345 nan 8.380 nan 0.000 0.551 156 V N 3.584 123.495 119.914 -0.006 0.000 2.379 156 V HA -0.173 3.947 4.120 -0.000 0.000 0.243 156 V C 2.441 178.412 176.094 -0.206 0.000 1.035 156 V CA 2.258 64.516 62.300 -0.072 0.000 1.035 156 V CB -0.471 31.328 31.823 -0.040 0.000 0.673 156 V HN 0.820 nan 8.190 nan 0.000 0.457 157 Q N 1.328 121.027 119.800 -0.167 0.000 2.084 157 Q HA -0.296 4.044 4.340 -0.000 0.000 0.215 157 Q C 2.208 178.053 176.000 -0.258 0.000 1.020 157 Q CA 2.949 58.633 55.803 -0.198 0.000 0.887 157 Q CB -0.939 27.728 28.738 -0.118 0.000 0.975 157 Q HN 0.574 nan 8.270 nan 0.000 0.413 158 S N 0.098 115.647 115.700 -0.251 0.000 2.400 158 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 158 S C 1.813 176.032 174.600 -0.635 0.000 1.025 158 S CA 1.385 59.322 58.200 -0.438 0.000 0.993 158 S CB -0.289 62.652 63.200 -0.432 0.000 0.808 158 S HN 0.513 nan 8.310 nan 0.000 0.478 159 Q N 0.524 120.062 119.800 -0.436 0.000 1.993 159 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 159 Q C 2.372 178.107 176.000 -0.441 0.000 0.984 159 Q CA 1.582 57.193 55.803 -0.321 0.000 0.837 159 Q CB -0.591 28.031 28.738 -0.193 0.000 0.902 159 Q HN 0.383 nan 8.270 nan 0.000 0.423 160 V N 0.754 120.234 119.914 -0.724 0.000 2.252 160 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 160 V C 2.353 178.344 176.094 -0.171 0.000 1.056 160 V CA 1.700 63.548 62.300 -0.754 0.000 1.022 160 V CB -0.703 30.639 31.823 -0.803 0.000 0.641 160 V HN 0.198 nan 8.190 nan 0.000 0.445 161 V N -0.123 119.692 119.914 -0.165 0.000 2.332 161 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 161 V C 2.480 178.591 176.094 0.028 0.000 1.055 161 V CA 2.476 64.759 62.300 -0.029 0.000 1.038 161 V CB -0.591 31.174 31.823 -0.097 0.000 0.651 161 V HN 0.702 nan 8.190 nan 0.000 0.450 162 E N 0.151 120.307 120.200 -0.074 0.000 2.031 162 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 162 E C 2.294 178.927 176.600 0.055 0.000 0.994 162 E CA 1.389 57.792 56.400 0.005 0.000 0.800 162 E CB -0.320 29.390 29.700 0.017 0.000 0.752 162 E HN 0.531 nan 8.360 nan 0.000 0.447 163 A N 0.375 123.204 122.820 0.015 0.000 1.940 163 A HA -0.236 4.083 4.320 -0.000 0.000 0.221 163 A C 1.972 179.520 177.584 -0.061 0.000 1.190 163 A CA 1.867 53.904 52.037 0.001 0.000 0.647 163 A CB -1.065 17.950 19.000 0.025 0.000 0.821 163 A HN 0.412 nan 8.150 nan 0.000 0.457 164 F N -0.370 119.628 119.950 0.081 0.000 2.163 164 F HA -0.054 4.473 4.527 -0.000 0.000 0.297 164 F C 2.219 178.176 175.800 0.262 0.000 1.094 164 F CA 0.896 58.989 58.000 0.155 0.000 1.290 164 F CB -0.151 38.868 39.000 0.031 0.000 1.017 164 F HN 0.111 nan 8.300 nan 0.000 0.483 165 I N -0.376 120.367 120.570 0.288 0.000 2.286 165 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 165 I C 2.452 178.665 176.117 0.159 0.000 1.115 165 I CA 1.167 62.584 61.300 0.195 0.000 1.392 165 I CB -0.949 37.118 38.000 0.113 0.000 1.065 165 I HN 0.118 nan 8.210 nan 0.000 0.418 166 R N 0.002 120.588 120.500 0.143 0.000 2.097 166 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 166 R C 2.059 178.442 176.300 0.138 0.000 1.135 166 R CA 1.957 58.117 56.100 0.100 0.000 0.934 166 R CB -1.276 29.077 30.300 0.087 0.000 0.846 166 R HN 0.501 nan 8.270 nan 0.000 0.431 167 W N 2.226 123.526 121.300 -0.000 0.000 2.304 167 W HA -0.255 4.405 4.660 -0.000 0.000 0.328 167 W C 2.342 178.948 176.519 0.145 0.000 1.242 167 W CA 2.068 59.468 57.345 0.092 0.000 1.243 167 W CB -0.613 28.869 29.460 0.036 0.000 1.170 167 W HN 0.030 nan 8.180 nan 0.000 0.460 168 R N 0.606 121.128 120.500 0.037 0.000 2.154 168 R HA -0.269 4.071 4.340 -0.000 0.000 0.248 168 R C 2.014 178.158 176.300 -0.261 0.000 1.155 168 R CA 2.399 58.270 56.100 -0.381 0.000 0.979 168 R CB -0.693 29.588 30.300 -0.033 0.000 0.869 168 R HN 0.518 nan 8.270 nan 0.000 0.452 169 Q N -0.494 119.221 119.800 -0.141 0.000 2.062 169 Q HA -0.089 4.251 4.340 -0.000 0.000 0.196 169 Q C 2.210 178.061 176.000 -0.249 0.000 0.967 169 Q CA 1.079 56.794 55.803 -0.148 0.000 0.832 169 Q CB -0.097 28.590 28.738 -0.084 0.000 0.899 169 Q HN 0.290 nan 8.270 nan 0.000 0.442 170 R N -0.235 120.041 120.500 -0.374 0.000 2.237 170 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 170 R C 0.390 176.128 176.300 -0.938 0.000 1.080 170 R CA 0.908 56.606 56.100 -0.670 0.000 0.995 170 R CB 0.221 29.983 30.300 -0.896 0.000 0.875 170 R HN 0.182 nan 8.270 nan 0.000 0.462 171 F N -0.711 119.070 119.950 -0.283 0.000 2.735 171 F HA 0.323 4.850 4.527 -0.000 0.000 0.308 171 F C 1.594 177.230 175.800 -0.273 0.000 1.112 171 F CA -0.101 57.725 58.000 -0.289 0.000 1.235 171 F CB 0.686 39.449 39.000 -0.396 0.000 1.027 171 F HN 0.111 nan 8.300 nan 0.000 0.528 172 G N 2.618 111.330 108.800 -0.147 0.000 2.738 172 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.391 172 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.391 172 G C 1.678 176.514 174.900 -0.107 0.000 1.049 172 G CA 1.558 46.587 45.100 -0.119 0.000 0.855 172 G HN 0.499 nan 8.290 nan 0.000 0.757 173 K N 0.303 120.667 120.400 -0.061 0.000 2.211 173 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 173 K C 2.375 178.947 176.600 -0.046 0.000 1.047 173 K CA 1.943 58.204 56.287 -0.044 0.000 0.935 173 K CB -0.237 32.251 32.500 -0.020 0.000 0.728 173 K HN 0.675 nan 8.250 nan 0.000 0.452 174 Q N 0.684 120.456 119.800 -0.047 0.000 2.269 174 Q HA 0.111 4.451 4.340 -0.000 0.000 0.201 174 Q C 0.619 176.550 176.000 -0.116 0.000 0.946 174 Q CA 0.441 56.216 55.803 -0.046 0.000 0.877 174 Q CB 0.212 28.943 28.738 -0.012 0.000 0.963 174 Q HN 0.394 nan 8.270 nan 0.000 0.472 175 A N 2.406 125.052 122.820 -0.290 0.000 2.785 175 A HA 0.176 4.496 4.320 -0.000 0.000 0.294 175 A C 0.285 177.694 177.584 -0.293 0.000 1.597 175 A CA 0.119 51.727 52.037 -0.714 0.000 1.283 175 A CB -0.771 17.366 19.000 -1.437 0.000 1.088 175 A HN 0.253 nan 8.150 nan 0.000 0.568 176 T N -2.526 112.060 114.554 0.053 0.000 2.926 176 T HA 0.593 4.943 4.350 -0.000 0.000 0.289 176 T C 0.681 175.504 174.700 0.204 0.000 1.054 176 T CA -0.544 61.618 62.100 0.102 0.000 1.015 176 T CB 0.501 69.434 68.868 0.108 0.000 1.167 176 T HN 0.138 nan 8.240 nan 0.000 0.526 177 F N 0.722 120.783 119.950 0.184 0.000 2.120 177 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 177 F C 2.903 178.796 175.800 0.154 0.000 1.095 177 F CA 1.969 60.060 58.000 0.151 0.000 1.249 177 F CB -0.678 38.365 39.000 0.071 0.000 0.995 177 F HN 0.624 nan 8.300 nan 0.000 0.480 178 Q N 0.812 120.792 119.800 0.299 0.000 2.029 178 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 178 Q C 2.178 178.301 176.000 0.205 0.000 0.999 178 Q CA 2.814 58.732 55.803 0.191 0.000 0.857 178 Q CB -0.754 28.054 28.738 0.116 0.000 0.926 178 Q HN 0.342 nan 8.270 nan 0.000 0.415 179 S N 0.141 115.966 115.700 0.209 0.000 2.365 179 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 179 S C 1.796 176.508 174.600 0.186 0.000 1.039 179 S CA 1.262 59.589 58.200 0.211 0.000 1.033 179 S CB -0.552 62.842 63.200 0.324 0.000 0.887 179 S HN 0.317 nan 8.310 nan 0.000 0.447 180 L N 1.793 123.134 121.223 0.196 0.000 2.012 180 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 180 L C 2.410 179.334 176.870 0.089 0.000 1.073 180 L CA 1.826 56.696 54.840 0.051 0.000 0.748 180 L CB -0.969 41.115 42.059 0.042 0.000 0.891 180 L HN 0.436 nan 8.230 nan 0.000 0.431 181 H N -0.023 119.097 119.070 0.083 0.000 2.253 181 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 181 H C 2.016 177.363 175.328 0.031 0.000 1.067 181 H CA 2.400 58.485 56.048 0.061 0.000 1.245 181 H CB -0.190 29.620 29.762 0.079 0.000 1.364 181 H HN 0.360 nan 8.280 nan 0.000 0.494 182 N N -0.386 118.479 118.700 0.274 0.000 2.096 182 N HA -0.167 4.573 4.740 -0.000 0.000 0.195 182 N C 2.080 177.626 175.510 0.060 0.000 1.017 182 N CA 1.491 54.638 53.050 0.161 0.000 0.870 182 N CB -0.652 37.901 38.487 0.108 0.000 1.024 182 N HN 0.469 nan 8.380 nan 0.000 0.434 183 G N 0.533 109.349 108.800 0.027 0.000 2.404 183 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 183 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 183 G C 1.444 176.323 174.900 -0.035 0.000 1.174 183 G CA 0.399 45.484 45.100 -0.024 0.000 0.780 183 G HN 0.205 nan 8.290 nan 0.000 0.537 184 L N -0.023 121.169 121.223 -0.052 0.000 2.081 184 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 184 L C 3.257 180.079 176.870 -0.079 0.000 1.080 184 L CA 1.333 56.126 54.840 -0.079 0.000 0.754 184 L CB -0.233 41.739 42.059 -0.145 0.000 0.893 184 L HN 0.214 nan 8.230 nan 0.000 0.433 185 R N -0.539 119.917 120.500 -0.073 0.000 2.062 185 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 185 R C 2.351 178.638 176.300 -0.023 0.000 1.128 185 R CA 1.144 57.218 56.100 -0.043 0.000 0.960 185 R CB -0.566 29.736 30.300 0.002 0.000 0.855 185 R HN 0.309 nan 8.270 nan 0.000 0.432 186 A N 0.795 123.606 122.820 -0.015 0.000 2.139 186 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 186 A C 1.947 179.514 177.584 -0.028 0.000 1.159 186 A CA 1.360 53.386 52.037 -0.018 0.000 0.662 186 A CB -0.206 18.782 19.000 -0.019 0.000 0.796 186 A HN 0.213 nan 8.150 nan 0.000 0.463 187 V N -0.396 119.498 119.914 -0.033 0.000 3.214 187 V HA 0.186 4.306 4.120 -0.000 0.000 0.330 187 V C -0.108 175.968 176.094 -0.031 0.000 1.403 187 V CA 0.195 62.474 62.300 -0.035 0.000 1.143 187 V CB -1.296 30.506 31.823 -0.035 0.000 1.098 187 V HN 0.640 nan 8.190 nan 0.000 0.463 188 E N -0.093 120.090 120.200 -0.030 0.000 2.414 188 E HA -0.154 4.196 4.350 -0.000 0.000 0.173 188 E C -0.750 175.831 176.600 -0.031 0.000 1.551 188 E CA 0.434 56.818 56.400 -0.027 0.000 0.661 188 E CB -0.703 28.984 29.700 -0.021 0.000 1.108 188 E HN 0.366 nan 8.360 nan 0.000 0.365 189 V N 1.486 121.373 119.914 -0.046 0.000 2.969 189 V HA 0.140 4.260 4.120 -0.000 0.000 0.304 189 V C -0.296 175.749 176.094 -0.083 0.000 1.192 189 V CA -0.906 61.362 62.300 -0.053 0.000 0.962 189 V CB 2.142 33.937 31.823 -0.047 0.000 1.045 189 V HN 0.361 nan 8.190 nan 0.000 0.428 190 D N 5.347 125.698 120.400 -0.081 0.000 2.434 190 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 190 D C -1.862 174.340 176.300 -0.163 0.000 1.185 190 D CA -1.476 52.461 54.000 -0.105 0.000 0.886 190 D CB 1.891 42.640 40.800 -0.085 0.000 1.148 190 D HN 0.220 nan 8.370 nan 0.000 0.483 191 P HA -0.049 nan 4.420 nan 0.000 0.259 191 P C 0.958 178.137 177.300 -0.201 0.000 1.307 191 P CA 0.390 63.287 63.100 -0.339 0.000 0.768 191 P CB -0.023 31.246 31.700 -0.719 0.000 1.199 192 S N -0.993 114.571 115.700 -0.226 0.000 2.371 192 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 192 S C 1.822 176.156 174.600 -0.444 0.000 1.029 192 S CA 0.697 58.660 58.200 -0.396 0.000 0.978 192 S CB -1.403 61.498 63.200 -0.498 0.000 0.833 192 S HN 0.091 nan 8.310 nan 0.000 0.466 193 L N 1.293 122.353 121.223 -0.271 0.000 1.997 193 L HA -0.236 4.104 4.340 -0.000 0.000 0.227 193 L C 2.744 179.562 176.870 -0.087 0.000 1.087 193 L CA 2.027 56.778 54.840 -0.148 0.000 0.797 193 L CB -1.266 40.734 42.059 -0.099 0.000 0.902 193 L HN 0.317 nan 8.230 nan 0.000 0.441 194 L N -0.575 120.609 121.223 -0.066 0.000 1.965 194 L HA -0.326 4.014 4.340 -0.000 0.000 0.226 194 L C 2.663 179.523 176.870 -0.017 0.000 1.083 194 L CA 1.752 56.595 54.840 0.004 0.000 0.790 194 L CB -0.698 41.396 42.059 0.059 0.000 0.898 194 L HN 0.306 nan 8.230 nan 0.000 0.439 195 L N -1.012 120.198 121.223 -0.022 0.000 1.990 195 L HA -0.320 4.020 4.340 -0.000 0.000 0.213 195 L C 2.627 179.570 176.870 0.122 0.000 1.072 195 L CA 1.774 56.633 54.840 0.033 0.000 0.755 195 L CB -0.423 41.674 42.059 0.063 0.000 0.889 195 L HN 0.323 nan 8.230 nan 0.000 0.432 196 H N -0.541 118.523 119.070 -0.011 0.000 2.321 196 H HA -0.226 4.330 4.556 0.000 0.000 0.300 196 H C 2.189 177.508 175.328 -0.016 0.000 1.087 196 H CA 1.525 57.566 56.048 -0.012 0.000 1.319 196 H CB -0.266 29.490 29.762 -0.010 0.000 1.379 196 H HN 0.516 nan 8.280 nan 0.000 0.501 197 M N 0.516 120.184 119.600 0.113 0.000 2.706 197 M HA 0.003 4.483 4.480 -0.000 0.000 0.251 197 M C 0.295 176.614 176.300 0.031 0.000 1.070 197 M CA 1.462 56.795 55.300 0.056 0.000 1.073 197 M CB -0.025 32.596 32.600 0.036 0.000 1.449 197 M HN 0.048 nan 8.290 nan 0.000 0.531 198 L N 1.112 122.346 121.223 0.019 0.000 2.935 198 L HA 0.523 4.863 4.340 -0.000 0.000 0.243 198 L C -0.478 176.389 176.870 -0.005 0.000 1.313 198 L CA -0.140 54.686 54.840 -0.023 0.000 0.969 198 L CB -0.026 41.974 42.059 -0.098 0.000 1.320 198 L HN 0.401 nan 8.230 nan 0.000 0.511 199 E N 0.000 120.203 120.200 0.006 0.000 2.725 199 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 199 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 199 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440