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 1yke_1_C DATA FIRST_RESID 108 DATA SEQUENCE ESTNYQYKIQ ELRKLLKSLL LNYLELIGVL SINPDMYERK VENIRTILVN DATA SEQUENCE IHHLLNEYRP HQSRESLIML LEEQLEYKRG EIREIEQVCK QVHDKLTS 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 108 E HA 0.000 nan 4.350 nan 0.000 0.291 108 E C 0.000 176.562 176.600 -0.064 0.000 1.382 108 E CA 0.000 56.358 56.400 -0.071 0.000 0.976 108 E CB 0.000 29.667 29.700 -0.054 0.000 0.812 109 S N 1.258 116.922 115.700 -0.061 0.000 2.889 109 S HA -0.021 4.451 4.470 0.003 0.000 0.235 109 S C 0.399 174.965 174.600 -0.058 0.000 0.978 109 S CA 0.967 59.143 58.200 -0.041 0.000 1.010 109 S CB -0.704 62.482 63.200 -0.023 0.000 0.799 109 S HN 0.259 nan 8.310 nan 0.000 0.534 110 T N 1.048 115.533 114.554 -0.114 0.000 4.290 110 T HA -0.215 4.137 4.350 0.003 0.000 0.334 110 T C -0.086 174.357 174.700 -0.427 0.000 0.761 110 T CA 0.772 62.728 62.100 -0.240 0.000 1.950 110 T CB -2.550 66.252 68.868 -0.111 0.000 1.898 110 T HN 0.874 nan 8.240 nan 0.000 0.906 111 N N -0.502 118.043 118.700 -0.258 0.000 2.492 111 N HA 0.156 4.898 4.740 0.003 0.000 0.262 111 N C 0.736 176.086 175.510 -0.266 0.000 1.202 111 N CA 0.017 52.971 53.050 -0.160 0.000 0.926 111 N CB 0.350 38.811 38.487 -0.042 0.000 1.078 111 N HN 0.325 nan 8.380 nan 0.000 0.454 112 Y N 1.442 121.730 120.300 -0.020 0.000 2.558 112 Y HA 0.082 4.633 4.550 0.002 0.000 0.273 112 Y C 1.932 177.845 175.900 0.023 0.000 1.100 112 Y CA -0.172 57.901 58.100 -0.044 0.000 1.276 112 Y CB 0.166 38.411 38.460 -0.358 0.000 1.196 112 Y HN 0.524 nan 8.280 nan 0.000 0.527 113 Q N -0.415 119.495 119.800 0.183 0.000 2.297 113 Q HA -0.212 4.130 4.340 0.003 0.000 0.208 113 Q C 1.703 177.778 176.000 0.124 0.000 0.981 113 Q CA 1.569 57.454 55.803 0.137 0.000 0.876 113 Q CB -0.503 28.309 28.738 0.124 0.000 0.921 113 Q HN 0.679 nan 8.270 nan 0.000 0.446 114 Y N 0.349 120.659 120.300 0.017 0.000 2.231 114 Y HA -0.036 4.516 4.550 0.002 0.000 0.294 114 Y C 2.031 177.927 175.900 -0.006 0.000 1.120 114 Y CA 1.363 59.460 58.100 -0.005 0.000 1.141 114 Y CB -0.064 38.380 38.460 -0.027 0.000 1.022 114 Y HN -0.071 nan 8.280 nan 0.000 0.523 115 K N 0.118 120.472 120.400 -0.076 0.000 2.113 115 K HA -0.172 4.150 4.320 0.003 0.000 0.208 115 K C 1.771 178.270 176.600 -0.168 0.000 1.047 115 K CA 1.847 58.046 56.287 -0.148 0.000 0.928 115 K CB -0.274 32.254 32.500 0.047 0.000 0.716 115 K HN 0.345 nan 8.250 nan 0.000 0.446 116 I N 0.841 121.351 120.570 -0.101 0.000 2.546 116 I HA -0.164 4.008 4.170 0.003 0.000 0.255 116 I C 2.262 178.296 176.117 -0.138 0.000 1.163 116 I CA 1.171 62.393 61.300 -0.129 0.000 1.457 116 I CB -0.843 37.101 38.000 -0.094 0.000 1.092 116 I HN 0.318 nan 8.210 nan 0.000 0.434 117 Q N 1.153 120.859 119.800 -0.157 0.000 2.079 117 Q HA -0.176 4.166 4.340 0.003 0.000 0.200 117 Q C 1.962 177.838 176.000 -0.207 0.000 0.974 117 Q CA 1.505 57.218 55.803 -0.150 0.000 0.840 117 Q CB 0.044 28.710 28.738 -0.120 0.000 0.898 117 Q HN 0.288 nan 8.270 nan 0.000 0.430 118 E N -0.203 119.786 120.200 -0.351 0.000 2.347 118 E HA -0.093 4.259 4.350 0.003 0.000 0.196 118 E C 1.756 178.249 176.600 -0.178 0.000 1.008 118 E CA 0.340 56.557 56.400 -0.305 0.000 0.852 118 E CB -0.021 29.406 29.700 -0.455 0.000 0.783 118 E HN 0.377 nan 8.360 nan 0.000 0.505 119 L N 0.108 121.234 121.223 -0.160 0.000 2.240 119 L HA -0.041 4.301 4.340 0.003 0.000 0.211 119 L C 2.296 179.112 176.870 -0.091 0.000 1.106 119 L CA 0.748 55.519 54.840 -0.114 0.000 0.793 119 L CB 0.131 42.113 42.059 -0.129 0.000 0.927 119 L HN -0.055 nan 8.230 nan 0.000 0.446 120 R N -0.756 119.689 120.500 -0.092 0.000 2.119 120 R HA -0.073 4.269 4.340 0.003 0.000 0.222 120 R C 2.138 178.406 176.300 -0.054 0.000 1.088 120 R CA 0.894 56.954 56.100 -0.067 0.000 0.984 120 R CB 0.028 30.291 30.300 -0.061 0.000 0.884 120 R HN 0.238 nan 8.270 nan 0.000 0.447 121 K N 0.448 120.810 120.400 -0.063 0.000 2.062 121 K HA -0.043 4.279 4.320 0.003 0.000 0.205 121 K C 1.989 178.567 176.600 -0.037 0.000 1.051 121 K CA 1.016 57.275 56.287 -0.047 0.000 0.941 121 K CB -0.028 32.440 32.500 -0.053 0.000 0.719 121 K HN 0.103 nan 8.250 nan 0.000 0.440 122 L N 0.945 122.142 121.223 -0.043 0.000 2.017 122 L HA -0.205 4.137 4.340 0.003 0.000 0.208 122 L C 2.440 179.298 176.870 -0.020 0.000 1.073 122 L CA 1.138 55.961 54.840 -0.028 0.000 0.745 122 L CB -0.492 41.551 42.059 -0.027 0.000 0.894 122 L HN 0.199 nan 8.230 nan 0.000 0.432 123 L N -0.003 121.204 121.223 -0.027 0.000 2.042 123 L HA -0.283 4.059 4.340 0.003 0.000 0.210 123 L C 2.799 179.660 176.870 -0.015 0.000 1.076 123 L CA 1.520 56.346 54.840 -0.024 0.000 0.749 123 L CB -0.325 41.713 42.059 -0.035 0.000 0.893 123 L HN 0.287 nan 8.230 nan 0.000 0.432 124 K N -0.735 119.655 120.400 -0.016 0.000 2.002 124 K HA -0.222 4.100 4.320 0.003 0.000 0.209 124 K C 2.361 178.962 176.600 0.002 0.000 1.048 124 K CA 1.755 58.038 56.287 -0.008 0.000 0.930 124 K CB -0.185 32.309 32.500 -0.011 0.000 0.714 124 K HN 0.110 nan 8.250 nan 0.000 0.438 125 S N 0.756 116.455 115.700 -0.002 0.000 2.365 125 S HA -0.198 4.274 4.470 0.003 0.000 0.225 125 S C 1.951 176.559 174.600 0.014 0.000 1.039 125 S CA 1.567 59.769 58.200 0.003 0.000 1.033 125 S CB -0.447 62.751 63.200 -0.004 0.000 0.887 125 S HN 0.393 nan 8.310 nan 0.000 0.447 126 L N 1.271 122.502 121.223 0.013 0.000 1.989 126 L HA -0.024 4.318 4.340 0.003 0.000 0.211 126 L C 2.210 179.115 176.870 0.059 0.000 1.071 126 L CA 2.071 56.927 54.840 0.027 0.000 0.749 126 L CB -0.927 41.138 42.059 0.011 0.000 0.890 126 L HN 0.453 nan 8.230 nan 0.000 0.431 127 L N -1.051 120.199 121.223 0.045 0.000 2.131 127 L HA -0.154 4.188 4.340 0.003 0.000 0.210 127 L C 2.261 179.192 176.870 0.101 0.000 1.092 127 L CA 1.837 56.723 54.840 0.076 0.000 0.759 127 L CB -0.677 41.403 42.059 0.036 0.000 0.903 127 L HN 0.495 nan 8.230 nan 0.000 0.435 128 L N -0.320 120.937 121.223 0.058 0.000 1.961 128 L HA -0.211 4.131 4.340 0.003 0.000 0.210 128 L C 2.270 179.166 176.870 0.042 0.000 1.072 128 L CA 1.934 56.799 54.840 0.041 0.000 0.749 128 L CB -1.054 41.018 42.059 0.020 0.000 0.889 128 L HN 0.317 nan 8.230 nan 0.000 0.432 129 N N -1.255 117.468 118.700 0.038 0.000 2.192 129 N HA -0.288 4.454 4.740 0.003 0.000 0.188 129 N C 1.902 177.430 175.510 0.030 0.000 1.013 129 N CA 1.963 55.026 53.050 0.020 0.000 0.863 129 N CB -0.373 38.124 38.487 0.016 0.000 0.990 129 N HN 0.572 nan 8.380 nan 0.000 0.430 130 Y N 1.139 121.422 120.300 -0.027 0.000 2.220 130 Y HA -0.056 4.495 4.550 0.002 0.000 0.291 130 Y C 2.050 177.942 175.900 -0.014 0.000 1.129 130 Y CA 0.751 58.835 58.100 -0.025 0.000 1.161 130 Y CB -0.333 38.117 38.460 -0.018 0.000 0.997 130 Y HN -0.112 nan 8.280 nan 0.000 0.522 131 L N 0.914 122.152 121.223 0.026 0.000 2.265 131 L HA -0.169 4.173 4.340 0.003 0.000 0.215 131 L C 2.048 178.850 176.870 -0.112 0.000 1.117 131 L CA 1.600 56.413 54.840 -0.045 0.000 0.782 131 L CB -0.802 41.285 42.059 0.047 0.000 0.914 131 L HN 0.373 nan 8.230 nan 0.000 0.441 132 E N -1.172 118.969 120.200 -0.099 0.000 2.060 132 E HA -0.116 4.236 4.350 0.003 0.000 0.189 132 E C 1.637 178.170 176.600 -0.112 0.000 0.974 132 E CA 0.353 56.706 56.400 -0.078 0.000 0.808 132 E CB -0.187 29.485 29.700 -0.046 0.000 0.768 132 E HN 0.230 nan 8.360 nan 0.000 0.453 133 L N 1.209 122.323 121.223 -0.181 0.000 2.786 133 L HA -0.027 4.315 4.340 0.003 0.000 0.250 133 L C 0.881 177.615 176.870 -0.226 0.000 1.151 133 L CA 0.898 55.620 54.840 -0.198 0.000 0.910 133 L CB 0.063 41.965 42.059 -0.262 0.000 1.082 133 L HN 0.078 nan 8.230 nan 0.000 0.433 134 I N -1.070 119.355 120.570 -0.242 0.000 4.779 134 I HA 0.345 4.517 4.170 0.003 0.000 0.339 134 I C 1.579 177.634 176.117 -0.104 0.000 1.293 134 I CA 0.905 62.069 61.300 -0.226 0.000 1.324 134 I CB -0.248 37.492 38.000 -0.433 0.000 1.424 134 I HN 0.285 nan 8.210 nan 0.000 0.489 135 G N 1.129 109.883 108.800 -0.077 0.000 2.175 135 G HA2 -0.255 3.707 3.960 0.003 0.000 0.244 135 G HA3 -0.255 3.707 3.960 0.003 0.000 0.244 135 G C 1.086 175.966 174.900 -0.033 0.000 0.982 135 G CA 0.561 45.638 45.100 -0.039 0.000 0.641 135 G HN 0.167 nan 8.290 nan 0.000 0.527 136 V N 0.309 120.198 119.914 -0.042 0.000 2.307 136 V HA 0.208 4.330 4.120 0.003 0.000 0.245 136 V C 1.715 177.801 176.094 -0.013 0.000 1.045 136 V CA 2.136 64.425 62.300 -0.018 0.000 1.024 136 V CB -0.152 31.667 31.823 -0.006 0.000 0.651 136 V HN 0.425 nan 8.190 nan 0.000 0.449 137 L N -1.063 120.149 121.223 -0.019 0.000 2.352 137 L HA 0.450 4.792 4.340 0.003 0.000 0.269 137 L C -0.020 176.842 176.870 -0.015 0.000 1.034 137 L CA -0.040 54.793 54.840 -0.011 0.000 0.806 137 L CB 1.634 43.688 42.059 -0.009 0.000 1.244 137 L HN -0.011 nan 8.230 nan 0.000 0.447 138 S N 1.516 117.211 115.700 -0.008 0.000 2.509 138 S HA 0.807 5.279 4.470 0.003 0.000 0.297 138 S C -0.687 173.912 174.600 -0.002 0.000 1.118 138 S CA -0.577 57.620 58.200 -0.005 0.000 1.074 138 S CB 0.900 64.098 63.200 -0.003 0.000 1.038 138 S HN 0.463 nan 8.310 nan 0.000 0.498 139 I N 1.773 122.345 120.570 0.004 0.000 2.827 139 I HA 0.566 4.738 4.170 0.003 0.000 0.298 139 I C -0.822 175.307 176.117 0.020 0.000 1.235 139 I CA -1.193 60.114 61.300 0.011 0.000 1.021 139 I CB 2.140 40.147 38.000 0.012 0.000 1.259 139 I HN 0.556 nan 8.210 nan 0.000 0.427 140 N N 5.933 124.644 118.700 0.019 0.000 2.442 140 N HA 0.214 4.956 4.740 0.003 0.000 0.265 140 N C -1.666 173.866 175.510 0.036 0.000 1.138 140 N CA -1.742 51.320 53.050 0.020 0.000 0.956 140 N CB 0.684 39.179 38.487 0.012 0.000 1.067 140 N HN 0.525 nan 8.380 nan 0.000 0.474 141 P HA -0.313 nan 4.420 nan 0.000 0.227 141 P C 0.650 177.989 177.300 0.065 0.000 1.154 141 P CA 1.730 64.853 63.100 0.037 0.000 0.879 141 P CB 0.200 31.891 31.700 -0.014 0.000 0.779 142 D N -0.824 119.604 120.400 0.047 0.000 2.144 142 D HA -0.146 4.496 4.640 0.003 0.000 0.200 142 D C 1.842 178.188 176.300 0.076 0.000 0.978 142 D CA 1.059 55.089 54.000 0.051 0.000 0.833 142 D CB -0.966 39.850 40.800 0.028 0.000 0.961 142 D HN 0.198 nan 8.370 nan 0.000 0.470 143 M N -0.226 119.415 119.600 0.069 0.000 2.476 143 M HA -0.074 4.408 4.480 0.003 0.000 0.262 143 M C 1.858 178.199 176.300 0.068 0.000 1.079 143 M CA 0.285 55.616 55.300 0.052 0.000 1.104 143 M CB -0.695 31.921 32.600 0.028 0.000 1.409 143 M HN 0.057 nan 8.290 nan 0.000 0.467 144 Y N 2.129 122.419 120.300 -0.017 0.000 2.264 144 Y HA -0.318 4.234 4.550 0.003 0.000 0.282 144 Y C 1.810 177.701 175.900 -0.015 0.000 1.204 144 Y CA 2.096 60.184 58.100 -0.020 0.000 1.228 144 Y CB -0.181 38.266 38.460 -0.022 0.000 0.971 144 Y HN 0.349 nan 8.280 nan 0.000 0.538 145 E N -0.772 119.463 120.200 0.057 0.000 2.122 145 E HA -0.116 4.236 4.350 0.003 0.000 0.190 145 E C 2.190 178.745 176.600 -0.074 0.000 0.977 145 E CA 0.501 56.894 56.400 -0.013 0.000 0.820 145 E CB -0.002 29.745 29.700 0.077 0.000 0.770 145 E HN 0.353 nan 8.360 nan 0.000 0.462 146 R N 1.092 121.564 120.500 -0.046 0.000 2.115 146 R HA -0.014 4.328 4.340 0.003 0.000 0.230 146 R C 1.968 178.224 176.300 -0.075 0.000 1.111 146 R CA 0.676 56.748 56.100 -0.046 0.000 0.976 146 R CB -0.267 30.018 30.300 -0.024 0.000 0.870 146 R HN 0.048 nan 8.270 nan 0.000 0.445 147 K N 0.600 120.933 120.400 -0.112 0.000 2.097 147 K HA -0.042 4.280 4.320 0.003 0.000 0.206 147 K C 2.105 178.619 176.600 -0.143 0.000 1.049 147 K CA 0.929 57.141 56.287 -0.126 0.000 0.933 147 K CB -0.313 32.088 32.500 -0.164 0.000 0.717 147 K HN 0.035 nan 8.250 nan 0.000 0.442 148 V N 1.675 121.463 119.914 -0.210 0.000 2.548 148 V HA -0.142 3.980 4.120 0.003 0.000 0.249 148 V C 2.285 178.325 176.094 -0.090 0.000 1.055 148 V CA 1.393 63.590 62.300 -0.171 0.000 1.065 148 V CB -0.272 31.413 31.823 -0.230 0.000 0.681 148 V HN 0.246 nan 8.190 nan 0.000 0.462 149 E N 0.393 120.547 120.200 -0.076 0.000 2.046 149 E HA -0.139 4.213 4.350 0.003 0.000 0.190 149 E C 2.154 178.730 176.600 -0.040 0.000 0.982 149 E CA 0.831 57.203 56.400 -0.048 0.000 0.800 149 E CB -0.394 29.283 29.700 -0.038 0.000 0.756 149 E HN 0.546 nan 8.360 nan 0.000 0.449 150 N N 1.264 119.939 118.700 -0.041 0.000 2.060 150 N HA -0.169 4.573 4.740 0.003 0.000 0.195 150 N C 2.093 177.590 175.510 -0.022 0.000 1.028 150 N CA 0.980 54.012 53.050 -0.030 0.000 0.861 150 N CB -0.415 38.055 38.487 -0.028 0.000 1.029 150 N HN 0.213 nan 8.380 nan 0.000 0.428 151 I N 0.929 121.487 120.570 -0.021 0.000 2.264 151 I HA -0.247 3.925 4.170 0.003 0.000 0.248 151 I C 2.403 178.514 176.117 -0.010 0.000 1.111 151 I CA 1.040 62.338 61.300 -0.002 0.000 1.382 151 I CB -0.119 37.889 38.000 0.013 0.000 1.060 151 I HN 0.129 nan 8.210 nan 0.000 0.418 152 R N -0.154 120.333 120.500 -0.022 0.000 2.075 152 R HA -0.057 4.285 4.340 0.003 0.000 0.226 152 R C 2.332 178.614 176.300 -0.031 0.000 1.114 152 R CA 1.588 57.671 56.100 -0.029 0.000 0.972 152 R CB -0.446 29.834 30.300 -0.032 0.000 0.869 152 R HN 0.280 nan 8.270 nan 0.000 0.437 153 T N 1.660 116.195 114.554 -0.030 0.000 2.759 153 T HA -0.102 4.250 4.350 0.003 0.000 0.269 153 T C 1.884 176.568 174.700 -0.026 0.000 1.042 153 T CA 1.116 63.195 62.100 -0.035 0.000 1.140 153 T CB -0.088 68.759 68.868 -0.034 0.000 0.864 153 T HN 0.128 nan 8.240 nan 0.000 0.455 154 I N 0.595 121.156 120.570 -0.014 0.000 2.110 154 I HA -0.113 4.059 4.170 0.003 0.000 0.236 154 I C 2.287 178.419 176.117 0.024 0.000 1.068 154 I CA 1.190 62.490 61.300 0.000 0.000 1.333 154 I CB -0.480 37.522 38.000 0.003 0.000 1.054 154 I HN 0.167 nan 8.210 nan 0.000 0.402 155 L N 0.302 121.541 121.223 0.027 0.000 2.151 155 L HA -0.285 4.057 4.340 0.003 0.000 0.215 155 L C 2.469 179.398 176.870 0.098 0.000 1.084 155 L CA 1.147 56.027 54.840 0.066 0.000 0.764 155 L CB -0.745 41.322 42.059 0.013 0.000 0.891 155 L HN 0.168 nan 8.230 nan 0.000 0.435 156 V N -0.336 119.594 119.914 0.026 0.000 2.255 156 V HA -0.231 3.891 4.120 0.003 0.000 0.243 156 V C 2.202 178.371 176.094 0.126 0.000 1.038 156 V CA 1.860 64.186 62.300 0.043 0.000 1.008 156 V CB -0.577 31.225 31.823 -0.035 0.000 0.645 156 V HN 0.488 nan 8.190 nan 0.000 0.449 157 N N 0.354 119.070 118.700 0.026 0.000 2.091 157 N HA -0.182 4.560 4.740 0.003 0.000 0.193 157 N C 1.781 177.358 175.510 0.111 0.000 1.021 157 N CA 1.866 54.930 53.050 0.023 0.000 0.862 157 N CB -0.360 38.121 38.487 -0.011 0.000 1.018 157 N HN 0.450 nan 8.380 nan 0.000 0.429 158 I N 0.298 120.937 120.570 0.115 0.000 2.286 158 I HA -0.243 3.928 4.170 0.003 0.000 0.248 158 I C 1.936 178.130 176.117 0.128 0.000 1.115 158 I CA 1.140 62.498 61.300 0.097 0.000 1.392 158 I CB -0.319 37.730 38.000 0.082 0.000 1.065 158 I HN 0.121 nan 8.210 nan 0.000 0.418 159 H N -0.535 118.589 119.070 0.091 0.000 2.389 159 H HA -0.131 4.427 4.556 0.003 0.000 0.299 159 H C 2.212 177.587 175.328 0.078 0.000 1.081 159 H CA 1.575 57.672 56.048 0.081 0.000 1.345 159 H CB -0.173 29.644 29.762 0.091 0.000 1.393 159 H HN 0.327 nan 8.280 nan 0.000 0.520 160 H N -0.940 118.206 119.070 0.126 0.000 2.357 160 H HA -0.061 4.497 4.556 0.003 0.000 0.301 160 H C 2.021 177.384 175.328 0.058 0.000 1.082 160 H CA 0.955 57.051 56.048 0.080 0.000 1.342 160 H CB -0.275 29.523 29.762 0.061 0.000 1.389 160 H HN 0.143 nan 8.280 nan 0.000 0.511 161 L N -0.153 121.165 121.223 0.158 0.000 2.046 161 L HA -0.107 4.235 4.340 0.003 0.000 0.208 161 L C 1.850 178.757 176.870 0.062 0.000 1.077 161 L CA 1.167 56.056 54.840 0.081 0.000 0.747 161 L CB -0.570 41.502 42.059 0.022 0.000 0.896 161 L HN 0.246 nan 8.230 nan 0.000 0.432 162 L N -0.916 120.317 121.223 0.016 0.000 2.622 162 L HA -0.047 4.295 4.340 0.003 0.000 0.233 162 L C 1.630 178.518 176.870 0.030 0.000 1.156 162 L CA 0.946 55.771 54.840 -0.025 0.000 0.866 162 L CB -0.669 41.317 42.059 -0.122 0.000 0.980 162 L HN 0.280 nan 8.230 nan 0.000 0.448 163 N N -0.714 118.018 118.700 0.053 0.000 2.482 163 N HA 0.004 4.746 4.740 0.003 0.000 0.179 163 N C 1.218 176.791 175.510 0.105 0.000 1.039 163 N CA 0.554 53.631 53.050 0.044 0.000 0.884 163 N CB 0.245 38.711 38.487 -0.035 0.000 1.113 163 N HN 0.373 nan 8.380 nan 0.000 0.440 164 E N -0.895 119.389 120.200 0.140 0.000 2.515 164 E HA -0.150 4.202 4.350 0.003 0.000 0.201 164 E C 0.501 177.297 176.600 0.327 0.000 1.071 164 E CA 0.337 56.846 56.400 0.181 0.000 0.880 164 E CB -0.022 29.766 29.700 0.146 0.000 0.828 164 E HN 0.439 nan 8.360 nan 0.000 0.540 165 Y N 1.266 121.659 120.300 0.155 0.000 2.490 165 Y HA 0.018 4.570 4.550 0.004 0.000 0.285 165 Y C 2.034 177.981 175.900 0.078 0.000 1.117 165 Y CA 0.297 58.492 58.100 0.159 0.000 1.262 165 Y CB 0.222 38.730 38.460 0.079 0.000 1.043 165 Y HN -0.160 nan 8.280 nan 0.000 0.553 166 R N 0.716 121.271 120.500 0.091 0.000 2.143 166 R HA -0.217 4.125 4.340 0.003 0.000 0.239 166 R C -0.521 175.719 176.300 -0.099 0.000 1.126 166 R CA 2.248 58.347 56.100 -0.001 0.000 0.927 166 R CB -2.272 28.041 30.300 0.022 0.000 0.860 166 R HN 0.254 nan 8.270 nan 0.000 0.433 167 P HA -0.212 nan 4.420 nan 0.000 0.219 167 P C 1.432 178.598 177.300 -0.223 0.000 1.161 167 P CA 1.538 64.600 63.100 -0.064 0.000 0.909 167 P CB -0.299 31.451 31.700 0.083 0.000 0.793 168 H N -1.321 117.358 119.070 -0.652 0.000 2.357 168 H HA -0.127 4.431 4.556 0.003 0.000 0.301 168 H C 2.148 177.094 175.328 -0.637 0.000 1.082 168 H CA 1.600 57.100 56.048 -0.912 0.000 1.342 168 H CB -0.005 28.704 29.762 -1.754 0.000 1.389 168 H HN 0.055 nan 8.280 nan 0.000 0.511 169 Q N 0.649 120.154 119.800 -0.491 0.000 2.170 169 Q HA -0.089 4.253 4.340 0.003 0.000 0.203 169 Q C 2.243 178.145 176.000 -0.163 0.000 0.976 169 Q CA 1.719 57.394 55.803 -0.214 0.000 0.858 169 Q CB -0.105 28.611 28.738 -0.037 0.000 0.907 169 Q HN 0.162 nan 8.270 nan 0.000 0.433 170 S N 0.283 115.882 115.700 -0.169 0.000 2.345 170 S HA -0.087 4.384 4.470 0.003 0.000 0.220 170 S C 1.760 176.274 174.600 -0.143 0.000 1.031 170 S CA 1.146 59.273 58.200 -0.121 0.000 0.996 170 S CB -0.212 62.933 63.200 -0.092 0.000 0.882 170 S HN 0.460 nan 8.310 nan 0.000 0.445 171 R N 1.399 121.777 120.500 -0.204 0.000 2.094 171 R HA -0.103 4.239 4.340 0.003 0.000 0.239 171 R C 2.078 178.263 176.300 -0.191 0.000 1.137 171 R CA 1.306 57.282 56.100 -0.206 0.000 0.943 171 R CB -0.695 29.427 30.300 -0.296 0.000 0.850 171 R HN 0.409 nan 8.270 nan 0.000 0.433 172 E N 0.679 120.736 120.200 -0.238 0.000 2.160 172 E HA -0.118 4.234 4.350 0.003 0.000 0.195 172 E C 2.002 178.540 176.600 -0.103 0.000 0.991 172 E CA 0.953 57.254 56.400 -0.165 0.000 0.810 172 E CB -0.188 29.421 29.700 -0.152 0.000 0.742 172 E HN 0.184 nan 8.360 nan 0.000 0.466 173 S N 0.412 116.054 115.700 -0.097 0.000 2.428 173 S HA -0.074 4.398 4.470 0.003 0.000 0.230 173 S C 1.699 176.264 174.600 -0.057 0.000 1.014 173 S CA 0.263 58.424 58.200 -0.064 0.000 0.957 173 S CB 0.019 63.186 63.200 -0.055 0.000 0.784 173 S HN 0.126 nan 8.310 nan 0.000 0.499 174 L N 1.824 123.006 121.223 -0.068 0.000 2.049 174 L HA 0.243 4.585 4.340 0.003 0.000 0.203 174 L C 1.729 178.569 176.870 -0.049 0.000 1.074 174 L CA 1.623 56.430 54.840 -0.055 0.000 0.749 174 L CB -0.943 41.080 42.059 -0.059 0.000 0.907 174 L HN 0.283 nan 8.230 nan 0.000 0.439 175 I N -0.500 120.034 120.570 -0.061 0.000 2.502 175 I HA -0.342 3.830 4.170 0.003 0.000 0.258 175 I C 2.355 178.449 176.117 -0.039 0.000 1.172 175 I CA 1.341 62.610 61.300 -0.051 0.000 1.430 175 I CB -0.344 37.617 38.000 -0.064 0.000 1.086 175 I HN 0.371 nan 8.210 nan 0.000 0.440 176 M N -0.516 119.060 119.600 -0.040 0.000 2.288 176 M HA -0.122 4.360 4.480 0.003 0.000 0.266 176 M C 2.339 178.624 176.300 -0.026 0.000 1.072 176 M CA 1.427 56.708 55.300 -0.031 0.000 1.132 176 M CB -0.137 32.444 32.600 -0.032 0.000 1.386 176 M HN 0.310 nan 8.290 nan 0.000 0.432 177 L N 0.616 121.823 121.223 -0.027 0.000 2.007 177 L HA -0.188 4.154 4.340 0.003 0.000 0.205 177 L C 2.356 179.219 176.870 -0.011 0.000 1.073 177 L CA 1.321 56.148 54.840 -0.021 0.000 0.744 177 L CB -0.416 41.631 42.059 -0.021 0.000 0.898 177 L HN 0.306 nan 8.230 nan 0.000 0.435 178 L N -0.310 120.906 121.223 -0.012 0.000 2.051 178 L HA -0.312 4.030 4.340 0.003 0.000 0.214 178 L C 2.423 179.294 176.870 0.002 0.000 1.076 178 L CA 1.721 56.558 54.840 -0.005 0.000 0.758 178 L CB -0.707 41.345 42.059 -0.012 0.000 0.890 178 L HN 0.382 nan 8.230 nan 0.000 0.433 179 E N -0.295 119.903 120.200 -0.004 0.000 2.106 179 E HA -0.250 4.102 4.350 0.003 0.000 0.192 179 E C 2.107 178.714 176.600 0.013 0.000 0.984 179 E CA 1.147 57.548 56.400 0.002 0.000 0.806 179 E CB -0.019 29.678 29.700 -0.005 0.000 0.750 179 E HN 0.495 nan 8.360 nan 0.000 0.458 180 E N 1.117 121.321 120.200 0.006 0.000 2.047 180 E HA -0.252 4.100 4.350 0.003 0.000 0.191 180 E C 2.050 178.676 176.600 0.043 0.000 0.987 180 E CA 1.139 57.543 56.400 0.007 0.000 0.799 180 E CB 0.100 29.787 29.700 -0.022 0.000 0.752 180 E HN 0.252 nan 8.360 nan 0.000 0.449 181 Q N 0.633 120.460 119.800 0.046 0.000 2.020 181 Q HA -0.162 4.180 4.340 0.003 0.000 0.202 181 Q C 2.529 178.594 176.000 0.108 0.000 0.982 181 Q CA 1.589 57.448 55.803 0.094 0.000 0.838 181 Q CB -0.260 28.514 28.738 0.060 0.000 0.899 181 Q HN 0.376 nan 8.270 nan 0.000 0.423 182 L N 0.934 122.193 121.223 0.060 0.000 1.990 182 L HA -0.285 4.057 4.340 0.003 0.000 0.213 182 L C 2.443 179.348 176.870 0.059 0.000 1.072 182 L CA 1.763 56.630 54.840 0.044 0.000 0.755 182 L CB -0.211 41.862 42.059 0.023 0.000 0.889 182 L HN 0.212 nan 8.230 nan 0.000 0.432 183 E N -0.641 119.598 120.200 0.066 0.000 2.097 183 E HA -0.317 4.035 4.350 0.003 0.000 0.196 183 E C 1.893 178.572 176.600 0.131 0.000 1.000 183 E CA 1.990 58.434 56.400 0.074 0.000 0.804 183 E CB -0.623 29.112 29.700 0.059 0.000 0.740 183 E HN 0.676 nan 8.360 nan 0.000 0.454 184 Y N 0.824 121.120 120.300 -0.006 0.000 2.060 184 Y HA -0.273 4.279 4.550 0.003 0.000 0.276 184 Y C 2.189 178.086 175.900 -0.005 0.000 1.127 184 Y CA 1.944 60.041 58.100 -0.006 0.000 1.104 184 Y CB -0.082 38.374 38.460 -0.006 0.000 0.983 184 Y HN -0.039 nan 8.280 nan 0.000 0.483 185 K N 0.155 120.542 120.400 -0.022 0.000 2.052 185 K HA -0.293 4.029 4.320 0.003 0.000 0.215 185 K C 2.053 178.594 176.600 -0.098 0.000 1.053 185 K CA 2.119 58.324 56.287 -0.137 0.000 0.934 185 K CB -0.390 32.080 32.500 -0.050 0.000 0.717 185 K HN 0.369 nan 8.250 nan 0.000 0.450 186 R N -0.044 120.437 120.500 -0.032 0.000 2.185 186 R HA -0.154 4.188 4.340 0.003 0.000 0.247 186 R C 2.412 178.692 176.300 -0.033 0.000 1.159 186 R CA 1.295 57.381 56.100 -0.024 0.000 0.988 186 R CB -0.435 29.865 30.300 -0.000 0.000 0.871 186 R HN 0.417 nan 8.270 nan 0.000 0.458 187 G N 0.545 109.323 108.800 -0.036 0.000 2.425 187 G HA2 -0.225 3.737 3.960 0.003 0.000 0.213 187 G HA3 -0.225 3.737 3.960 0.003 0.000 0.213 187 G C 1.034 175.880 174.900 -0.090 0.000 1.201 187 G CA 0.259 45.339 45.100 -0.033 0.000 0.799 187 G HN 0.279 nan 8.290 nan 0.000 0.534 188 E N 0.058 120.137 120.200 -0.201 0.000 2.136 188 E HA -0.189 4.163 4.350 0.003 0.000 0.202 188 E C 2.406 178.934 176.600 -0.120 0.000 1.019 188 E CA 0.965 57.234 56.400 -0.217 0.000 0.819 188 E CB -0.195 29.306 29.700 -0.331 0.000 0.739 188 E HN 0.506 nan 8.360 nan 0.000 0.458 189 I N 1.014 121.526 120.570 -0.098 0.000 2.072 189 I HA -0.311 3.861 4.170 0.003 0.000 0.235 189 I C 2.607 178.698 176.117 -0.045 0.000 1.058 189 I CA 1.524 62.787 61.300 -0.063 0.000 1.320 189 I CB -0.464 37.506 38.000 -0.050 0.000 1.047 189 I HN 0.112 nan 8.210 nan 0.000 0.397 190 R N 1.274 121.753 120.500 -0.035 0.000 2.332 190 R HA -0.250 4.092 4.340 0.003 0.000 0.239 190 R C 1.745 178.034 176.300 -0.019 0.000 1.160 190 R CA 1.823 57.910 56.100 -0.021 0.000 1.020 190 R CB -0.757 29.535 30.300 -0.013 0.000 0.859 190 R HN 0.565 nan 8.270 nan 0.000 0.478 191 E N 1.578 121.761 120.200 -0.029 0.000 2.021 191 E HA -0.108 4.244 4.350 0.003 0.000 0.189 191 E C 2.044 178.632 176.600 -0.021 0.000 0.980 191 E CA 0.911 57.297 56.400 -0.023 0.000 0.803 191 E CB -0.046 29.634 29.700 -0.034 0.000 0.766 191 E HN 0.407 nan 8.360 nan 0.000 0.449 192 I N 1.636 122.189 120.570 -0.029 0.000 2.151 192 I HA -0.312 3.860 4.170 0.003 0.000 0.243 192 I C 2.367 178.474 176.117 -0.016 0.000 1.080 192 I CA 1.520 62.806 61.300 -0.024 0.000 1.339 192 I CB -0.475 37.506 38.000 -0.030 0.000 1.039 192 I HN 0.230 nan 8.210 nan 0.000 0.409 193 E N 0.554 120.744 120.200 -0.017 0.000 2.097 193 E HA -0.292 4.060 4.350 0.003 0.000 0.196 193 E C 2.145 178.744 176.600 -0.003 0.000 1.000 193 E CA 1.326 57.719 56.400 -0.011 0.000 0.804 193 E CB -0.237 29.456 29.700 -0.012 0.000 0.740 193 E HN 0.632 nan 8.360 nan 0.000 0.454 194 Q N 0.529 120.329 119.800 -0.001 0.000 1.921 194 Q HA -0.167 4.175 4.340 0.003 0.000 0.208 194 Q C 2.499 178.505 176.000 0.010 0.000 0.994 194 Q CA 1.673 57.480 55.803 0.006 0.000 0.857 194 Q CB -0.458 28.282 28.738 0.004 0.000 0.925 194 Q HN 0.129 nan 8.270 nan 0.000 0.421 195 V N 0.851 120.768 119.914 0.006 0.000 2.313 195 V HA -0.433 3.689 4.120 0.003 0.000 0.261 195 V C 2.404 178.507 176.094 0.014 0.000 1.096 195 V CA 2.029 64.334 62.300 0.008 0.000 1.090 195 V CB -0.777 31.046 31.823 0.001 0.000 0.683 195 V HN 0.569 nan 8.190 nan 0.000 0.452 196 C N -1.124 118.183 119.300 0.011 0.000 2.453 196 C HA -0.095 4.367 4.460 0.003 0.000 0.277 196 C C 2.774 177.789 174.990 0.041 0.000 1.262 196 C CA 0.670 59.697 59.018 0.014 0.000 1.718 196 C CB -0.901 26.836 27.740 -0.004 0.000 2.031 196 C HN 0.496 nan 8.230 nan 0.000 0.480 197 K N 0.653 121.079 120.400 0.043 0.000 2.103 197 K HA -0.170 4.152 4.320 0.003 0.000 0.207 197 K C 2.007 178.657 176.600 0.085 0.000 1.048 197 K CA 1.501 57.836 56.287 0.080 0.000 0.930 197 K CB -0.480 32.053 32.500 0.055 0.000 0.716 197 K HN 0.644 nan 8.250 nan 0.000 0.444 198 Q N 0.099 119.928 119.800 0.048 0.000 2.167 198 Q HA -0.070 4.272 4.340 0.003 0.000 0.202 198 Q C 2.090 178.114 176.000 0.040 0.000 0.970 198 Q CA 0.774 56.596 55.803 0.033 0.000 0.855 198 Q CB 0.128 28.877 28.738 0.019 0.000 0.911 198 Q HN 0.039 nan 8.270 nan 0.000 0.438 199 V N 0.057 120.003 119.914 0.053 0.000 2.379 199 V HA -0.265 3.857 4.120 0.003 0.000 0.245 199 V C 2.139 178.292 176.094 0.098 0.000 1.044 199 V CA 1.877 64.210 62.300 0.055 0.000 1.036 199 V CB -0.677 31.172 31.823 0.043 0.000 0.664 199 V HN 0.514 nan 8.190 nan 0.000 0.453 200 H N -0.046 119.022 119.070 -0.004 0.000 2.353 200 H HA -0.217 4.341 4.556 0.003 0.000 0.298 200 H C 2.078 177.405 175.328 -0.003 0.000 1.103 200 H CA 1.851 57.897 56.048 -0.003 0.000 1.293 200 H CB 0.250 30.009 29.762 -0.004 0.000 1.372 200 H HN 0.434 nan 8.280 nan 0.000 0.501 201 D N 0.721 121.098 120.400 -0.038 0.000 2.081 201 D HA -0.119 4.523 4.640 0.003 0.000 0.194 201 D C 2.110 178.370 176.300 -0.067 0.000 0.986 201 D CA 1.033 54.960 54.000 -0.122 0.000 0.837 201 D CB -0.314 40.447 40.800 -0.064 0.000 0.985 201 D HN 0.153 nan 8.370 nan 0.000 0.448 202 K N 0.165 120.552 120.400 -0.021 0.000 2.374 202 K HA -0.087 4.235 4.320 0.003 0.000 0.202 202 K C 1.735 178.331 176.600 -0.007 0.000 1.044 202 K CA 0.505 56.785 56.287 -0.011 0.000 0.933 202 K CB -0.282 32.219 32.500 0.003 0.000 0.745 202 K HN 0.245 nan 8.250 nan 0.000 0.474 203 L N -0.894 120.330 121.223 0.001 0.000 2.585 203 L HA 0.051 4.393 4.340 0.003 0.000 0.226 203 L C 1.098 177.965 176.870 -0.005 0.000 1.113 203 L CA 0.487 55.336 54.840 0.016 0.000 0.876 203 L CB 0.186 42.280 42.059 0.058 0.000 1.072 203 L HN 0.135 nan 8.230 nan 0.000 0.468 204 T N -1.927 112.597 114.554 -0.051 0.000 3.272 204 T HA 0.127 4.479 4.350 0.003 0.000 0.247 204 T C 0.772 175.436 174.700 -0.060 0.000 0.990 204 T CA 0.413 62.471 62.100 -0.070 0.000 1.213 204 T CB 0.506 69.281 68.868 -0.156 0.000 1.124 204 T HN 0.323 nan 8.240 nan 0.000 0.401 205 S N 0.000 115.655 115.700 -0.074 0.000 2.498 205 S HA 0.000 4.472 4.470 0.003 0.000 0.327 205 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 205 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517