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 1ykh_1_A DATA FIRST_RESID 111 DATA SEQUENCE NYQYKIQELR KLLKSLLLNY LELIGVLSIN PDMYERKVEN IRTILVNIHH DATA SEQUENCE LLNEYRPHQS RESLIMLLEE QLEYKRGEIR EIEQVCKQVH DKLTS 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 111 N HA 0.000 nan 4.740 nan 0.000 0.220 111 N C 0.000 175.543 175.510 0.056 0.000 1.280 111 N CA 0.000 53.080 53.050 0.050 0.000 0.885 111 N CB 0.000 38.529 38.487 0.070 0.000 1.341 112 Y N 0.920 121.334 120.300 0.189 0.000 2.639 112 Y HA -0.070 4.481 4.550 0.002 0.000 0.297 112 Y C 2.265 178.292 175.900 0.212 0.000 1.151 112 Y CA 0.883 59.138 58.100 0.258 0.000 1.335 112 Y CB 0.142 38.742 38.460 0.233 0.000 0.994 112 Y HN 0.570 nan 8.280 nan 0.000 0.548 113 Q N -1.779 118.181 119.800 0.267 0.000 2.165 113 Q HA -0.154 4.186 4.340 0.002 0.000 0.197 113 Q C 1.732 177.789 176.000 0.095 0.000 0.952 113 Q CA 0.966 56.862 55.803 0.156 0.000 0.848 113 Q CB -0.306 28.522 28.738 0.150 0.000 0.931 113 Q HN 0.609 nan 8.270 nan 0.000 0.470 114 Y N 1.795 122.105 120.300 0.017 0.000 2.224 114 Y HA -0.197 4.354 4.550 0.001 0.000 0.289 114 Y C 2.021 177.896 175.900 -0.042 0.000 1.146 114 Y CA 1.475 59.566 58.100 -0.015 0.000 1.182 114 Y CB 0.082 38.532 38.460 -0.016 0.000 0.983 114 Y HN -0.146 nan 8.280 nan 0.000 0.524 115 K N -0.251 120.069 120.400 -0.134 0.000 2.211 115 K HA -0.110 4.210 4.320 0.002 0.000 0.203 115 K C 1.686 178.093 176.600 -0.322 0.000 1.050 115 K CA 1.167 57.312 56.287 -0.237 0.000 0.945 115 K CB -0.119 32.347 32.500 -0.057 0.000 0.732 115 K HN 0.325 nan 8.250 nan 0.000 0.451 116 I N 1.004 121.393 120.570 -0.302 0.000 2.876 116 I HA -0.152 4.019 4.170 0.002 0.000 0.264 116 I C 2.299 178.263 176.117 -0.256 0.000 1.204 116 I CA 1.059 62.146 61.300 -0.356 0.000 1.485 116 I CB -0.648 37.153 38.000 -0.332 0.000 1.103 116 I HN 0.372 nan 8.210 nan 0.000 0.446 117 Q N 0.854 120.508 119.800 -0.242 0.000 1.994 117 Q HA -0.189 4.152 4.340 0.002 0.000 0.198 117 Q C 1.904 177.753 176.000 -0.252 0.000 0.976 117 Q CA 1.303 56.983 55.803 -0.206 0.000 0.828 117 Q CB 0.191 28.829 28.738 -0.166 0.000 0.894 117 Q HN 0.268 nan 8.270 nan 0.000 0.432 118 E N 0.744 120.703 120.200 -0.401 0.000 2.160 118 E HA -0.190 4.161 4.350 0.002 0.000 0.195 118 E C 1.996 178.458 176.600 -0.230 0.000 0.991 118 E CA 0.591 56.789 56.400 -0.337 0.000 0.810 118 E CB -0.277 29.143 29.700 -0.466 0.000 0.742 118 E HN 0.284 nan 8.360 nan 0.000 0.466 119 L N 0.843 121.920 121.223 -0.244 0.000 2.131 119 L HA -0.126 4.215 4.340 0.002 0.000 0.210 119 L C 2.171 178.945 176.870 -0.159 0.000 1.092 119 L CA 1.615 56.336 54.840 -0.197 0.000 0.759 119 L CB -0.072 41.844 42.059 -0.238 0.000 0.903 119 L HN -0.084 nan 8.230 nan 0.000 0.435 120 R N -1.119 119.288 120.500 -0.155 0.000 2.193 120 R HA -0.033 4.308 4.340 0.002 0.000 0.213 120 R C 2.132 178.377 176.300 -0.091 0.000 1.055 120 R CA 0.785 56.816 56.100 -0.114 0.000 0.995 120 R CB 0.007 30.244 30.300 -0.104 0.000 0.893 120 R HN 0.343 nan 8.270 nan 0.000 0.459 121 K N 0.409 120.750 120.400 -0.099 0.000 2.044 121 K HA -0.012 4.309 4.320 0.002 0.000 0.204 121 K C 1.975 178.536 176.600 -0.065 0.000 1.049 121 K CA 0.919 57.162 56.287 -0.073 0.000 0.945 121 K CB -0.010 32.445 32.500 -0.075 0.000 0.724 121 K HN 0.083 nan 8.250 nan 0.000 0.440 122 L N 1.140 122.316 121.223 -0.079 0.000 2.012 122 L HA -0.226 4.115 4.340 0.002 0.000 0.210 122 L C 2.406 179.241 176.870 -0.058 0.000 1.073 122 L CA 1.240 56.040 54.840 -0.067 0.000 0.748 122 L CB -0.595 41.417 42.059 -0.078 0.000 0.891 122 L HN 0.197 nan 8.230 nan 0.000 0.431 123 L N -0.212 120.969 121.223 -0.068 0.000 2.079 123 L HA -0.270 4.071 4.340 0.002 0.000 0.210 123 L C 2.710 179.555 176.870 -0.041 0.000 1.081 123 L CA 1.379 56.183 54.840 -0.060 0.000 0.752 123 L CB -0.395 41.623 42.059 -0.069 0.000 0.896 123 L HN 0.270 nan 8.230 nan 0.000 0.433 124 K N 0.102 120.479 120.400 -0.039 0.000 1.965 124 K HA -0.210 4.110 4.320 0.002 0.000 0.214 124 K C 2.303 178.895 176.600 -0.014 0.000 1.046 124 K CA 1.888 58.160 56.287 -0.024 0.000 0.944 124 K CB -0.226 32.258 32.500 -0.027 0.000 0.726 124 K HN 0.276 nan 8.250 nan 0.000 0.441 125 S N 0.767 116.456 115.700 -0.018 0.000 2.440 125 S HA -0.177 4.294 4.470 0.002 0.000 0.240 125 S C 1.916 176.514 174.600 -0.002 0.000 1.014 125 S CA 1.279 59.473 58.200 -0.011 0.000 0.980 125 S CB -0.378 62.812 63.200 -0.017 0.000 0.775 125 S HN 0.371 nan 8.310 nan 0.000 0.499 126 L N 0.536 121.754 121.223 -0.008 0.000 2.044 126 L HA 0.243 4.584 4.340 0.002 0.000 0.205 126 L C 2.240 179.132 176.870 0.037 0.000 1.075 126 L CA 1.491 56.331 54.840 -0.000 0.000 0.747 126 L CB -0.854 41.190 42.059 -0.026 0.000 0.903 126 L HN 0.383 nan 8.230 nan 0.000 0.435 127 L N -0.895 120.347 121.223 0.032 0.000 2.131 127 L HA -0.165 4.176 4.340 0.002 0.000 0.210 127 L C 2.276 179.203 176.870 0.095 0.000 1.092 127 L CA 1.473 56.359 54.840 0.077 0.000 0.759 127 L CB -0.697 41.388 42.059 0.042 0.000 0.903 127 L HN 0.299 nan 8.230 nan 0.000 0.435 128 L N -0.209 121.044 121.223 0.049 0.000 1.943 128 L HA -0.270 4.071 4.340 0.002 0.000 0.215 128 L C 2.338 179.229 176.870 0.036 0.000 1.074 128 L CA 2.049 56.908 54.840 0.031 0.000 0.759 128 L CB -1.263 40.803 42.059 0.012 0.000 0.888 128 L HN 0.437 nan 8.230 nan 0.000 0.433 129 N N -0.931 117.790 118.700 0.035 0.000 2.096 129 N HA -0.298 4.443 4.740 0.002 0.000 0.195 129 N C 1.796 177.339 175.510 0.054 0.000 1.017 129 N CA 1.909 54.975 53.050 0.028 0.000 0.870 129 N CB -0.404 38.095 38.487 0.021 0.000 1.024 129 N HN 0.383 nan 8.380 nan 0.000 0.434 130 Y N 1.577 121.857 120.300 -0.033 0.000 2.109 130 Y HA -0.130 4.420 4.550 0.001 0.000 0.285 130 Y C 2.271 178.161 175.900 -0.017 0.000 1.131 130 Y CA 0.950 59.033 58.100 -0.029 0.000 1.121 130 Y CB -0.710 37.736 38.460 -0.023 0.000 0.987 130 Y HN -0.101 nan 8.280 nan 0.000 0.495 131 L N 1.024 122.202 121.223 -0.074 0.000 2.089 131 L HA -0.258 4.083 4.340 0.002 0.000 0.213 131 L C 2.245 179.024 176.870 -0.153 0.000 1.079 131 L CA 1.916 56.668 54.840 -0.147 0.000 0.758 131 L CB -1.143 40.904 42.059 -0.020 0.000 0.891 131 L HN 0.385 nan 8.230 nan 0.000 0.433 132 E N -1.132 119.012 120.200 -0.094 0.000 2.006 132 E HA -0.246 4.105 4.350 0.002 0.000 0.192 132 E C 2.129 178.675 176.600 -0.091 0.000 0.993 132 E CA 1.116 57.476 56.400 -0.068 0.000 0.808 132 E CB -0.417 29.262 29.700 -0.035 0.000 0.764 132 E HN 0.300 nan 8.360 nan 0.000 0.449 133 L N 1.185 122.342 121.223 -0.109 0.000 2.034 133 L HA -0.230 4.111 4.340 0.002 0.000 0.217 133 L C 2.160 178.958 176.870 -0.120 0.000 1.077 133 L CA 1.502 56.279 54.840 -0.106 0.000 0.769 133 L CB -0.285 41.688 42.059 -0.143 0.000 0.890 133 L HN 0.151 nan 8.230 nan 0.000 0.435 134 I N -0.055 120.322 120.570 -0.321 0.000 3.334 134 I HA 0.103 4.274 4.170 0.002 0.000 0.282 134 I C 1.639 177.657 176.117 -0.165 0.000 1.313 134 I CA 0.952 62.059 61.300 -0.321 0.000 1.396 134 I CB -0.845 36.748 38.000 -0.679 0.000 1.054 134 I HN 0.575 nan 8.210 nan 0.000 0.495 135 G N -0.873 107.861 108.800 -0.110 0.000 2.358 135 G HA2 -0.329 3.632 3.960 0.002 0.000 0.224 135 G HA3 -0.329 3.632 3.960 0.002 0.000 0.224 135 G C 1.233 176.097 174.900 -0.060 0.000 1.073 135 G CA 0.256 45.319 45.100 -0.062 0.000 0.635 135 G HN 0.171 nan 8.290 nan 0.000 0.509 136 V N 1.330 121.195 119.914 -0.081 0.000 2.277 136 V HA -0.110 4.011 4.120 0.002 0.000 0.255 136 V C 1.818 177.889 176.094 -0.038 0.000 1.074 136 V CA 2.390 64.657 62.300 -0.055 0.000 1.058 136 V CB -0.418 31.370 31.823 -0.059 0.000 0.656 136 V HN 0.504 nan 8.190 nan 0.000 0.449 137 L N -1.205 119.993 121.223 -0.042 0.000 2.313 137 L HA 0.442 4.783 4.340 0.002 0.000 0.268 137 L C 0.283 177.140 176.870 -0.022 0.000 1.010 137 L CA -0.251 54.574 54.840 -0.026 0.000 0.814 137 L CB 1.687 43.733 42.059 -0.023 0.000 1.304 137 L HN 0.086 nan 8.230 nan 0.000 0.441 138 S N 1.161 116.853 115.700 -0.013 0.000 2.580 138 S HA 0.585 5.056 4.470 0.002 0.000 0.274 138 S C -0.678 173.920 174.600 -0.003 0.000 1.329 138 S CA -0.236 57.960 58.200 -0.007 0.000 1.036 138 S CB 0.541 63.738 63.200 -0.005 0.000 0.919 138 S HN 0.410 nan 8.310 nan 0.000 0.515 139 I N 4.573 125.145 120.570 0.004 0.000 2.724 139 I HA 0.247 4.418 4.170 0.002 0.000 0.284 139 I C -1.129 175.002 176.117 0.023 0.000 1.388 139 I CA -0.455 60.853 61.300 0.013 0.000 1.081 139 I CB 1.699 39.708 38.000 0.015 0.000 1.368 139 I HN 0.852 nan 8.210 nan 0.000 0.429 140 N N 9.567 128.279 118.700 0.020 0.000 2.492 140 N HA 0.217 4.958 4.740 0.002 0.000 0.262 140 N C -1.816 173.716 175.510 0.037 0.000 1.202 140 N CA -1.020 52.042 53.050 0.020 0.000 0.926 140 N CB 0.534 39.029 38.487 0.013 0.000 1.078 140 N HN 0.401 nan 8.380 nan 0.000 0.454 141 P HA -0.309 nan 4.420 nan 0.000 0.225 141 P C 0.638 177.977 177.300 0.065 0.000 1.154 141 P CA 1.988 65.109 63.100 0.036 0.000 0.933 141 P CB -0.007 31.689 31.700 -0.005 0.000 0.790 142 D N -1.739 118.688 120.400 0.045 0.000 2.351 142 D HA -0.139 4.502 4.640 0.002 0.000 0.216 142 D C 1.634 177.974 176.300 0.067 0.000 0.968 142 D CA 0.918 54.947 54.000 0.050 0.000 0.899 142 D CB -0.544 40.273 40.800 0.029 0.000 0.907 142 D HN 0.176 nan 8.370 nan 0.000 0.514 143 M N -0.388 119.256 119.600 0.074 0.000 2.476 143 M HA -0.020 4.461 4.480 0.002 0.000 0.262 143 M C 1.616 177.965 176.300 0.081 0.000 1.111 143 M CA 0.109 55.444 55.300 0.059 0.000 1.127 143 M CB -0.939 31.684 32.600 0.037 0.000 1.376 143 M HN 0.012 nan 8.290 nan 0.000 0.465 144 Y N 2.347 122.642 120.300 -0.007 0.000 2.264 144 Y HA -0.319 4.232 4.550 0.000 0.000 0.282 144 Y C 1.956 177.855 175.900 -0.000 0.000 1.204 144 Y CA 1.891 59.987 58.100 -0.006 0.000 1.228 144 Y CB 0.106 38.562 38.460 -0.008 0.000 0.971 144 Y HN 0.213 nan 8.280 nan 0.000 0.538 145 E N -0.160 120.079 120.200 0.065 0.000 2.030 145 E HA -0.093 4.258 4.350 0.002 0.000 0.189 145 E C 2.303 178.871 176.600 -0.054 0.000 0.974 145 E CA 0.852 57.249 56.400 -0.004 0.000 0.807 145 E CB -0.486 29.249 29.700 0.060 0.000 0.771 145 E HN 0.304 nan 8.360 nan 0.000 0.451 146 R N 1.305 121.791 120.500 -0.023 0.000 2.119 146 R HA -0.138 4.203 4.340 0.002 0.000 0.246 146 R C 2.173 178.441 176.300 -0.054 0.000 1.146 146 R CA 1.399 57.482 56.100 -0.028 0.000 0.962 146 R CB -0.117 30.176 30.300 -0.013 0.000 0.863 146 R HN 0.005 nan 8.270 nan 0.000 0.442 147 K N -0.186 120.165 120.400 -0.081 0.000 1.977 147 K HA -0.135 4.186 4.320 0.002 0.000 0.218 147 K C 2.058 178.586 176.600 -0.119 0.000 1.051 147 K CA 1.798 58.024 56.287 -0.102 0.000 0.953 147 K CB -0.986 31.427 32.500 -0.144 0.000 0.727 147 K HN 0.074 nan 8.250 nan 0.000 0.445 148 V N 1.720 121.511 119.914 -0.205 0.000 2.317 148 V HA -0.277 3.844 4.120 0.002 0.000 0.251 148 V C 2.328 178.369 176.094 -0.090 0.000 1.065 148 V CA 2.083 64.281 62.300 -0.170 0.000 1.049 148 V CB -0.570 31.113 31.823 -0.233 0.000 0.651 148 V HN 0.376 nan 8.190 nan 0.000 0.450 149 E N 0.097 120.252 120.200 -0.075 0.000 2.077 149 E HA -0.161 4.190 4.350 0.002 0.000 0.193 149 E C 2.185 178.760 176.600 -0.041 0.000 0.989 149 E CA 1.252 57.624 56.400 -0.047 0.000 0.800 149 E CB -0.241 29.438 29.700 -0.034 0.000 0.746 149 E HN 0.586 nan 8.360 nan 0.000 0.452 150 N N 0.489 119.164 118.700 -0.041 0.000 2.084 150 N HA -0.133 4.608 4.740 0.002 0.000 0.190 150 N C 1.605 177.097 175.510 -0.030 0.000 1.030 150 N CA 0.968 53.998 53.050 -0.033 0.000 0.849 150 N CB -0.209 38.261 38.487 -0.028 0.000 1.012 150 N HN 0.220 nan 8.380 nan 0.000 0.423 151 I N 0.759 121.312 120.570 -0.028 0.000 3.164 151 I HA -0.146 4.025 4.170 0.002 0.000 0.278 151 I C 1.792 177.894 176.117 -0.024 0.000 1.320 151 I CA 0.673 61.963 61.300 -0.016 0.000 1.422 151 I CB -0.044 37.957 38.000 0.003 0.000 1.066 151 I HN 0.096 nan 8.210 nan 0.000 0.503 152 R N -0.919 119.562 120.500 -0.031 0.000 2.276 152 R HA 0.097 4.438 4.340 0.002 0.000 0.195 152 R C 2.121 178.396 176.300 -0.041 0.000 0.908 152 R CA 0.538 56.619 56.100 -0.032 0.000 1.083 152 R CB -0.012 30.267 30.300 -0.034 0.000 1.182 152 R HN 0.171 nan 8.270 nan 0.000 0.608 153 T N 1.953 116.480 114.554 -0.044 0.000 2.777 153 T HA -0.014 4.337 4.350 0.002 0.000 0.266 153 T C 1.909 176.571 174.700 -0.062 0.000 1.040 153 T CA 1.053 63.118 62.100 -0.058 0.000 1.141 153 T CB -0.060 68.780 68.868 -0.048 0.000 0.868 153 T HN 0.077 nan 8.240 nan 0.000 0.444 154 I N 0.824 121.367 120.570 -0.045 0.000 2.179 154 I HA -0.158 4.013 4.170 0.002 0.000 0.242 154 I C 2.346 178.443 176.117 -0.033 0.000 1.088 154 I CA 1.301 62.576 61.300 -0.042 0.000 1.357 154 I CB -0.503 37.477 38.000 -0.034 0.000 1.051 154 I HN 0.189 nan 8.210 nan 0.000 0.409 155 L N 0.100 121.316 121.223 -0.011 0.000 2.042 155 L HA -0.225 4.116 4.340 0.002 0.000 0.210 155 L C 2.619 179.552 176.870 0.106 0.000 1.076 155 L CA 1.180 56.050 54.840 0.049 0.000 0.749 155 L CB -0.535 41.557 42.059 0.055 0.000 0.893 155 L HN 0.097 nan 8.230 nan 0.000 0.432 156 V N -0.121 119.789 119.914 -0.007 0.000 2.343 156 V HA -0.276 3.845 4.120 0.002 0.000 0.247 156 V C 2.250 178.229 176.094 -0.192 0.000 1.051 156 V CA 1.751 63.991 62.300 -0.100 0.000 1.036 156 V CB -0.643 31.053 31.823 -0.212 0.000 0.654 156 V HN 0.498 nan 8.190 nan 0.000 0.451 157 N N 0.070 118.670 118.700 -0.168 0.000 2.149 157 N HA -0.120 4.621 4.740 0.002 0.000 0.188 157 N C 1.791 177.281 175.510 -0.033 0.000 1.019 157 N CA 1.677 54.648 53.050 -0.132 0.000 0.857 157 N CB -0.209 38.224 38.487 -0.090 0.000 0.997 157 N HN 0.443 nan 8.380 nan 0.000 0.426 158 I N 0.716 121.271 120.570 -0.025 0.000 2.142 158 I HA -0.276 3.895 4.170 0.002 0.000 0.240 158 I C 2.311 178.412 176.117 -0.026 0.000 1.078 158 I CA 1.058 62.325 61.300 -0.055 0.000 1.343 158 I CB -0.450 37.489 38.000 -0.101 0.000 1.046 158 I HN 0.239 nan 8.210 nan 0.000 0.405 159 H N -0.015 119.074 119.070 0.031 0.000 2.289 159 H HA -0.222 4.335 4.556 0.002 0.000 0.296 159 H C 2.468 177.898 175.328 0.169 0.000 1.091 159 H CA 2.229 58.333 56.048 0.092 0.000 1.274 159 H CB -0.425 29.406 29.762 0.114 0.000 1.364 159 H HN 0.412 nan 8.280 nan 0.000 0.490 160 H N 0.077 119.221 119.070 0.124 0.000 2.289 160 H HA -0.126 4.431 4.556 0.001 0.000 0.296 160 H C 2.366 177.721 175.328 0.045 0.000 1.091 160 H CA 1.022 57.112 56.048 0.070 0.000 1.274 160 H CB -0.525 29.264 29.762 0.046 0.000 1.364 160 H HN 0.122 nan 8.280 nan 0.000 0.490 161 L N -0.155 121.161 121.223 0.155 0.000 2.012 161 L HA -0.134 4.207 4.340 0.002 0.000 0.210 161 L C 2.338 179.239 176.870 0.051 0.000 1.073 161 L CA 1.174 56.046 54.840 0.054 0.000 0.748 161 L CB -0.977 41.065 42.059 -0.029 0.000 0.891 161 L HN 0.223 nan 8.230 nan 0.000 0.431 162 L N -0.340 120.903 121.223 0.033 0.000 2.012 162 L HA -0.232 4.109 4.340 0.002 0.000 0.210 162 L C 2.360 179.312 176.870 0.135 0.000 1.073 162 L CA 1.676 56.542 54.840 0.044 0.000 0.748 162 L CB -0.886 41.159 42.059 -0.025 0.000 0.891 162 L HN 0.387 nan 8.230 nan 0.000 0.431 163 N N -0.087 118.685 118.700 0.119 0.000 2.043 163 N HA -0.229 4.512 4.740 0.002 0.000 0.193 163 N C 1.541 177.136 175.510 0.142 0.000 1.037 163 N CA 1.864 54.982 53.050 0.113 0.000 0.851 163 N CB -0.239 38.289 38.487 0.068 0.000 1.027 163 N HN 0.547 nan 8.380 nan 0.000 0.422 164 E N -0.372 119.908 120.200 0.134 0.000 2.333 164 E HA -0.213 4.138 4.350 0.002 0.000 0.200 164 E C 1.141 177.924 176.600 0.305 0.000 1.010 164 E CA 0.671 57.158 56.400 0.146 0.000 0.841 164 E CB -0.190 29.556 29.700 0.076 0.000 0.757 164 E HN 0.460 nan 8.360 nan 0.000 0.508 165 Y N 1.189 121.595 120.300 0.176 0.000 2.523 165 Y HA 0.064 4.615 4.550 0.001 0.000 0.279 165 Y C 1.838 177.882 175.900 0.239 0.000 1.139 165 Y CA 0.210 58.483 58.100 0.287 0.000 1.296 165 Y CB 0.137 38.675 38.460 0.130 0.000 1.045 165 Y HN -0.146 nan 8.280 nan 0.000 0.538 166 R N 0.183 120.793 120.500 0.184 0.000 2.096 166 R HA -0.201 4.140 4.340 0.002 0.000 0.240 166 R C -0.529 175.754 176.300 -0.028 0.000 1.139 166 R CA 2.224 58.364 56.100 0.065 0.000 0.952 166 R CB -1.741 28.603 30.300 0.073 0.000 0.854 166 R HN 0.287 nan 8.270 nan 0.000 0.436 167 P HA -0.244 nan 4.420 nan 0.000 0.216 167 P C 1.093 178.214 177.300 -0.297 0.000 1.157 167 P CA 1.348 64.402 63.100 -0.077 0.000 0.880 167 P CB -0.208 31.532 31.700 0.066 0.000 0.791 168 H N -0.049 118.588 119.070 -0.721 0.000 2.319 168 H HA -0.139 4.418 4.556 0.002 0.000 0.299 168 H C 1.702 176.696 175.328 -0.556 0.000 1.092 168 H CA 1.676 57.156 56.048 -0.947 0.000 1.302 168 H CB -0.407 28.441 29.762 -1.525 0.000 1.373 168 H HN 0.054 nan 8.280 nan 0.000 0.497 169 Q N 0.212 119.861 119.800 -0.252 0.000 2.364 169 Q HA -0.025 4.315 4.340 0.002 0.000 0.207 169 Q C 2.417 178.337 176.000 -0.134 0.000 0.970 169 Q CA 0.575 56.311 55.803 -0.111 0.000 0.888 169 Q CB 0.074 28.809 28.738 -0.004 0.000 0.951 169 Q HN 0.394 nan 8.270 nan 0.000 0.469 170 S N 0.110 115.715 115.700 -0.158 0.000 2.362 170 S HA -0.004 4.467 4.470 0.002 0.000 0.221 170 S C 1.814 176.325 174.600 -0.149 0.000 1.032 170 S CA 0.383 58.512 58.200 -0.118 0.000 0.973 170 S CB 0.117 63.263 63.200 -0.091 0.000 0.849 170 S HN 0.355 nan 8.310 nan 0.000 0.465 171 R N 1.284 121.654 120.500 -0.217 0.000 2.103 171 R HA -0.089 4.252 4.340 0.002 0.000 0.242 171 R C 2.120 178.298 176.300 -0.203 0.000 1.142 171 R CA 1.244 57.214 56.100 -0.217 0.000 0.960 171 R CB -0.354 29.768 30.300 -0.297 0.000 0.858 171 R HN 0.324 nan 8.270 nan 0.000 0.439 172 E N 0.398 120.447 120.200 -0.252 0.000 2.118 172 E HA -0.161 4.190 4.350 0.002 0.000 0.195 172 E C 1.980 178.516 176.600 -0.106 0.000 0.992 172 E CA 1.080 57.371 56.400 -0.180 0.000 0.804 172 E CB -0.293 29.307 29.700 -0.166 0.000 0.741 172 E HN 0.160 nan 8.360 nan 0.000 0.458 173 S N 0.308 115.951 115.700 -0.096 0.000 2.382 173 S HA -0.132 4.339 4.470 0.002 0.000 0.228 173 S C 1.875 176.439 174.600 -0.060 0.000 1.027 173 S CA 0.730 58.892 58.200 -0.063 0.000 0.991 173 S CB -0.084 63.083 63.200 -0.055 0.000 0.823 173 S HN 0.137 nan 8.310 nan 0.000 0.469 174 L N 1.834 123.013 121.223 -0.074 0.000 2.023 174 L HA 0.157 4.497 4.340 0.002 0.000 0.205 174 L C 2.029 178.865 176.870 -0.057 0.000 1.073 174 L CA 1.692 56.495 54.840 -0.062 0.000 0.745 174 L CB -0.757 41.260 42.059 -0.070 0.000 0.900 174 L HN 0.369 nan 8.230 nan 0.000 0.435 175 I N -0.850 119.678 120.570 -0.070 0.000 2.315 175 I HA -0.369 3.802 4.170 0.002 0.000 0.251 175 I C 2.543 178.635 176.117 -0.042 0.000 1.125 175 I CA 1.871 63.136 61.300 -0.058 0.000 1.392 175 I CB -0.333 37.624 38.000 -0.073 0.000 1.065 175 I HN 0.443 nan 8.210 nan 0.000 0.424 176 M N 0.246 119.821 119.600 -0.042 0.000 2.200 176 M HA -0.158 4.323 4.480 0.002 0.000 0.265 176 M C 2.236 178.521 176.300 -0.025 0.000 1.066 176 M CA 1.484 56.766 55.300 -0.029 0.000 1.127 176 M CB 0.179 32.762 32.600 -0.028 0.000 1.379 176 M HN 0.233 nan 8.290 nan 0.000 0.420 177 L N 0.469 121.674 121.223 -0.030 0.000 1.961 177 L HA -0.254 4.087 4.340 0.002 0.000 0.210 177 L C 2.280 179.138 176.870 -0.020 0.000 1.072 177 L CA 1.630 56.453 54.840 -0.028 0.000 0.749 177 L CB -0.658 41.381 42.059 -0.032 0.000 0.889 177 L HN 0.395 nan 8.230 nan 0.000 0.432 178 L N -0.288 120.922 121.223 -0.021 0.000 1.991 178 L HA -0.345 3.996 4.340 0.002 0.000 0.221 178 L C 2.498 179.367 176.870 -0.002 0.000 1.079 178 L CA 1.992 56.825 54.840 -0.012 0.000 0.778 178 L CB -0.879 41.169 42.059 -0.019 0.000 0.893 178 L HN 0.386 nan 8.230 nan 0.000 0.437 179 E N -0.219 119.977 120.200 -0.006 0.000 2.085 179 E HA -0.237 4.114 4.350 0.002 0.000 0.194 179 E C 2.136 178.745 176.600 0.016 0.000 0.994 179 E CA 1.284 57.686 56.400 0.003 0.000 0.801 179 E CB -0.096 29.602 29.700 -0.003 0.000 0.743 179 E HN 0.533 nan 8.360 nan 0.000 0.453 180 E N 0.467 120.674 120.200 0.011 0.000 2.051 180 E HA -0.212 4.139 4.350 0.002 0.000 0.192 180 E C 2.262 178.894 176.600 0.054 0.000 0.991 180 E CA 0.808 57.221 56.400 0.023 0.000 0.799 180 E CB 0.039 29.736 29.700 -0.004 0.000 0.748 180 E HN 0.196 nan 8.360 nan 0.000 0.449 181 Q N 0.783 120.605 119.800 0.037 0.000 1.975 181 Q HA -0.185 4.156 4.340 0.002 0.000 0.205 181 Q C 2.451 178.512 176.000 0.101 0.000 0.990 181 Q CA 1.084 56.928 55.803 0.069 0.000 0.845 181 Q CB -0.846 27.913 28.738 0.034 0.000 0.913 181 Q HN 0.341 nan 8.270 nan 0.000 0.420 182 L N 0.809 122.066 121.223 0.056 0.000 2.034 182 L HA -0.308 4.033 4.340 0.002 0.000 0.217 182 L C 2.465 179.364 176.870 0.049 0.000 1.077 182 L CA 1.930 56.795 54.840 0.042 0.000 0.769 182 L CB -0.215 41.857 42.059 0.022 0.000 0.890 182 L HN 0.265 nan 8.230 nan 0.000 0.435 183 E N -0.905 119.330 120.200 0.059 0.000 2.072 183 E HA -0.280 4.071 4.350 0.002 0.000 0.191 183 E C 1.931 178.575 176.600 0.073 0.000 0.985 183 E CA 1.532 57.964 56.400 0.053 0.000 0.801 183 E CB -0.521 29.211 29.700 0.054 0.000 0.750 183 E HN 0.569 nan 8.360 nan 0.000 0.452 184 Y N 0.628 120.924 120.300 -0.007 0.000 2.128 184 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 184 Y C 1.891 177.788 175.900 -0.006 0.000 1.154 184 Y CA 2.015 60.111 58.100 -0.006 0.000 1.149 184 Y CB 0.029 38.485 38.460 -0.006 0.000 0.976 184 Y HN -0.044 nan 8.280 nan 0.000 0.505 185 K N 0.379 120.793 120.400 0.023 0.000 1.991 185 K HA -0.155 4.166 4.320 0.002 0.000 0.212 185 K C 2.049 178.593 176.600 -0.092 0.000 1.049 185 K CA 1.935 58.195 56.287 -0.046 0.000 0.932 185 K CB -0.404 32.109 32.500 0.022 0.000 0.717 185 K HN 0.236 nan 8.250 nan 0.000 0.441 186 R N -0.411 120.059 120.500 -0.051 0.000 2.170 186 R HA -0.117 4.224 4.340 0.002 0.000 0.242 186 R C 2.249 178.498 176.300 -0.084 0.000 1.145 186 R CA 1.240 57.309 56.100 -0.052 0.000 0.984 186 R CB -0.550 29.733 30.300 -0.027 0.000 0.869 186 R HN 0.395 nan 8.270 nan 0.000 0.455 187 G N 1.053 109.773 108.800 -0.133 0.000 2.414 187 G HA2 -0.247 3.714 3.960 0.002 0.000 0.215 187 G HA3 -0.247 3.714 3.960 0.002 0.000 0.215 187 G C 1.053 175.838 174.900 -0.192 0.000 1.188 187 G CA 0.438 45.438 45.100 -0.167 0.000 0.783 187 G HN 0.327 nan 8.290 nan 0.000 0.537 188 E N 0.233 120.272 120.200 -0.269 0.000 2.085 188 E HA -0.114 4.237 4.350 0.002 0.000 0.194 188 E C 2.508 179.038 176.600 -0.117 0.000 0.994 188 E CA 0.772 57.046 56.400 -0.210 0.000 0.801 188 E CB -0.196 29.371 29.700 -0.222 0.000 0.743 188 E HN 0.487 nan 8.360 nan 0.000 0.453 189 I N 0.835 121.348 120.570 -0.095 0.000 2.142 189 I HA -0.293 3.878 4.170 0.002 0.000 0.240 189 I C 2.622 178.706 176.117 -0.056 0.000 1.078 189 I CA 1.232 62.496 61.300 -0.061 0.000 1.343 189 I CB -0.370 37.602 38.000 -0.047 0.000 1.046 189 I HN 0.055 nan 8.210 nan 0.000 0.405 190 R N 0.604 121.068 120.500 -0.061 0.000 2.094 190 R HA -0.251 4.090 4.340 0.002 0.000 0.239 190 R C 2.278 178.548 176.300 -0.049 0.000 1.137 190 R CA 1.948 58.017 56.100 -0.050 0.000 0.943 190 R CB -0.470 29.800 30.300 -0.050 0.000 0.850 190 R HN 0.415 nan 8.270 nan 0.000 0.433 191 E N 0.673 120.834 120.200 -0.064 0.000 2.130 191 E HA -0.226 4.125 4.350 0.002 0.000 0.196 191 E C 1.867 178.443 176.600 -0.041 0.000 0.998 191 E CA 1.307 57.673 56.400 -0.055 0.000 0.806 191 E CB -0.035 29.619 29.700 -0.076 0.000 0.738 191 E HN 0.348 nan 8.360 nan 0.000 0.459 192 I N 0.646 121.191 120.570 -0.042 0.000 2.333 192 I HA -0.204 3.967 4.170 0.002 0.000 0.246 192 I C 2.180 178.283 176.117 -0.022 0.000 1.106 192 I CA 0.982 62.265 61.300 -0.029 0.000 1.411 192 I CB -0.220 37.763 38.000 -0.029 0.000 1.082 192 I HN 0.118 nan 8.210 nan 0.000 0.420 193 E N 0.627 120.811 120.200 -0.026 0.000 2.118 193 E HA -0.287 4.064 4.350 0.002 0.000 0.195 193 E C 2.117 178.704 176.600 -0.021 0.000 0.992 193 E CA 1.145 57.531 56.400 -0.024 0.000 0.804 193 E CB -0.187 29.496 29.700 -0.028 0.000 0.741 193 E HN 0.574 nan 8.360 nan 0.000 0.458 194 Q N 0.545 120.332 119.800 -0.022 0.000 1.985 194 Q HA -0.186 4.155 4.340 0.002 0.000 0.207 194 Q C 2.514 178.509 176.000 -0.007 0.000 0.996 194 Q CA 1.975 57.768 55.803 -0.017 0.000 0.851 194 Q CB -0.349 28.379 28.738 -0.018 0.000 0.921 194 Q HN 0.161 nan 8.270 nan 0.000 0.418 195 V N 0.674 120.584 119.914 -0.007 0.000 2.277 195 V HA -0.410 3.711 4.120 0.002 0.000 0.253 195 V C 2.458 178.559 176.094 0.011 0.000 1.067 195 V CA 1.936 64.236 62.300 0.001 0.000 1.047 195 V CB -0.962 30.859 31.823 -0.003 0.000 0.649 195 V HN 0.553 nan 8.190 nan 0.000 0.447 196 C N -0.273 119.032 119.300 0.009 0.000 2.413 196 C HA -0.192 4.269 4.460 0.002 0.000 0.276 196 C C 2.823 177.839 174.990 0.044 0.000 1.236 196 C CA 1.417 60.448 59.018 0.022 0.000 1.735 196 C CB -1.040 26.706 27.740 0.010 0.000 2.031 196 C HN 0.571 nan 8.230 nan 0.000 0.474 197 K N 0.167 120.578 120.400 0.018 0.000 2.063 197 K HA -0.217 4.104 4.320 0.002 0.000 0.208 197 K C 2.135 178.777 176.600 0.070 0.000 1.048 197 K CA 1.576 57.873 56.287 0.017 0.000 0.928 197 K CB -0.312 32.170 32.500 -0.031 0.000 0.713 197 K HN 0.586 nan 8.250 nan 0.000 0.442 198 Q N 0.404 120.230 119.800 0.043 0.000 2.096 198 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 198 Q C 2.182 178.214 176.000 0.054 0.000 0.982 198 Q CA 1.436 57.264 55.803 0.043 0.000 0.850 198 Q CB -0.095 28.656 28.738 0.022 0.000 0.901 198 Q HN 0.093 nan 8.270 nan 0.000 0.422 199 V N 0.542 120.488 119.914 0.053 0.000 2.261 199 V HA -0.312 3.809 4.120 0.002 0.000 0.246 199 V C 2.328 178.457 176.094 0.058 0.000 1.047 199 V CA 2.125 64.450 62.300 0.042 0.000 1.015 199 V CB -0.820 31.024 31.823 0.035 0.000 0.642 199 V HN 0.573 nan 8.190 nan 0.000 0.446 200 H N 0.302 119.368 119.070 -0.005 0.000 2.394 200 H HA -0.217 4.340 4.556 0.002 0.000 0.297 200 H C 2.022 177.347 175.328 -0.004 0.000 1.113 200 H CA 2.356 58.401 56.048 -0.005 0.000 1.277 200 H CB -0.176 29.582 29.762 -0.005 0.000 1.370 200 H HN 0.461 nan 8.280 nan 0.000 0.506 201 D N 0.652 121.154 120.400 0.169 0.000 2.075 201 D HA -0.106 4.535 4.640 0.002 0.000 0.196 201 D C 2.247 178.544 176.300 -0.005 0.000 0.985 201 D CA 1.060 55.120 54.000 0.099 0.000 0.834 201 D CB -0.242 40.613 40.800 0.093 0.000 0.987 201 D HN 0.193 nan 8.370 nan 0.000 0.452 202 K N 0.055 120.456 120.400 0.002 0.000 2.228 202 K HA -0.127 4.194 4.320 0.002 0.000 0.205 202 K C 1.750 178.325 176.600 -0.042 0.000 1.045 202 K CA 0.438 56.716 56.287 -0.015 0.000 0.931 202 K CB -0.298 32.198 32.500 -0.006 0.000 0.727 202 K HN 0.068 nan 8.250 nan 0.000 0.458 203 L N -0.711 120.466 121.223 -0.077 0.000 2.253 203 L HA 0.018 4.359 4.340 0.002 0.000 0.205 203 L C 1.741 178.522 176.870 -0.147 0.000 1.078 203 L CA 1.594 56.369 54.840 -0.107 0.000 0.805 203 L CB -0.520 41.466 42.059 -0.121 0.000 0.963 203 L HN 0.113 nan 8.230 nan 0.000 0.459 204 T N -0.982 113.435 114.554 -0.229 0.000 2.837 204 T HA 0.049 4.400 4.350 0.002 0.000 0.242 204 T C 1.044 175.691 174.700 -0.089 0.000 1.044 204 T CA 0.777 62.753 62.100 -0.207 0.000 1.202 204 T CB -0.183 68.473 68.868 -0.354 0.000 0.905 204 T HN 0.431 nan 8.240 nan 0.000 0.413 205 S N 0.000 115.670 115.700 -0.050 0.000 2.498 205 S HA 0.000 4.471 4.470 0.002 0.000 0.327 205 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 205 S CB 0.000 63.209 63.200 0.015 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517