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 3l4n_1_A DATA FIRST_RESID 113 DATA SEQUENCE FNVQKEYSLI LDLSPIIIFS KSTCSYSKGX KELLENEYQF IPNYYIIELD DATA SEQUENCE KHGHGEELQE YIKLVTGRGT VPNLLVNGVS RGGNEEIKKL HTQGKLLESL DATA SEQUENCE QVWSDGKFSV EQR 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 113 F HA 0.000 nan 4.527 nan 0.000 0.279 113 F C 0.000 175.693 175.800 -0.178 0.000 0.967 113 F CA 0.000 57.859 58.000 -0.235 0.000 1.383 113 F CB 0.000 38.691 39.000 -0.514 0.000 1.145 114 N N 5.405 123.556 118.700 -0.915 0.000 2.546 114 N HA 0.255 4.995 4.740 0.001 0.000 0.238 114 N C 0.238 175.075 175.510 -1.121 0.000 0.984 114 N CA -0.044 52.555 53.050 -0.751 0.000 0.935 114 N CB 1.703 39.934 38.487 -0.428 0.000 1.122 114 N HN 0.654 nan 8.380 nan 0.000 0.510 115 V N 3.934 123.271 119.914 -0.962 0.000 2.453 115 V HA -0.149 3.972 4.120 0.001 0.000 0.247 115 V C 2.243 177.904 176.094 -0.722 0.000 1.048 115 V CA 1.969 63.809 62.300 -0.768 0.000 1.049 115 V CB -0.296 31.367 31.823 -0.266 0.000 0.672 115 V HN 0.775 nan 8.190 nan 0.000 0.457 116 Q N -0.042 119.248 119.800 -0.849 0.000 2.096 116 Q HA -0.304 4.036 4.340 0.001 0.000 0.204 116 Q C 2.371 178.174 176.000 -0.328 0.000 0.982 116 Q CA 2.446 57.763 55.803 -0.811 0.000 0.850 116 Q CB -0.259 28.162 28.738 -0.529 0.000 0.901 116 Q HN 0.676 nan 8.270 nan 0.000 0.422 117 K N 0.028 120.244 120.400 -0.307 0.000 2.026 117 K HA -0.247 4.074 4.320 0.001 0.000 0.208 117 K C 2.000 178.523 176.600 -0.128 0.000 1.048 117 K CA 1.678 57.854 56.287 -0.186 0.000 0.929 117 K CB -0.075 32.303 32.500 -0.205 0.000 0.713 117 K HN 0.104 nan 8.250 nan 0.000 0.439 118 E N 0.003 120.090 120.200 -0.189 0.000 2.051 118 E HA -0.239 4.111 4.350 0.001 0.000 0.192 118 E C 1.850 178.500 176.600 0.082 0.000 0.991 118 E CA 1.539 57.932 56.400 -0.012 0.000 0.799 118 E CB -0.508 29.246 29.700 0.091 0.000 0.748 118 E HN 0.437 nan 8.360 nan 0.000 0.449 119 Y N 0.988 121.253 120.300 -0.059 0.000 2.128 119 Y HA -0.273 4.277 4.550 0.001 0.000 0.284 119 Y C 2.530 178.474 175.900 0.075 0.000 1.154 119 Y CA 2.553 60.691 58.100 0.063 0.000 1.149 119 Y CB -0.700 37.824 38.460 0.107 0.000 0.976 119 Y HN 0.237 nan 8.280 nan 0.000 0.505 120 S N -0.046 115.720 115.700 0.110 0.000 2.368 120 S HA -0.229 4.242 4.470 0.001 0.000 0.225 120 S C 2.018 176.585 174.600 -0.055 0.000 1.030 120 S CA 1.609 59.821 58.200 0.021 0.000 0.999 120 S CB -1.125 62.106 63.200 0.050 0.000 0.844 120 S HN 0.540 nan 8.310 nan 0.000 0.459 121 L N 0.691 121.891 121.223 -0.037 0.000 2.046 121 L HA -0.016 4.325 4.340 0.001 0.000 0.208 121 L C 2.660 179.477 176.870 -0.087 0.000 1.077 121 L CA 1.323 56.135 54.840 -0.047 0.000 0.747 121 L CB -0.597 41.454 42.059 -0.014 0.000 0.896 121 L HN 0.313 nan 8.230 nan 0.000 0.432 122 I N -0.614 119.910 120.570 -0.077 0.000 2.179 122 I HA -0.301 3.869 4.170 0.001 0.000 0.242 122 I C 2.231 178.211 176.117 -0.229 0.000 1.088 122 I CA 1.142 62.367 61.300 -0.125 0.000 1.357 122 I CB -0.163 37.833 38.000 -0.008 0.000 1.051 122 I HN 0.181 nan 8.210 nan 0.000 0.409 123 L N 0.248 121.316 121.223 -0.258 0.000 2.362 123 L HA -0.193 4.147 4.340 0.001 0.000 0.219 123 L C 1.649 178.418 176.870 -0.168 0.000 1.134 123 L CA 1.554 56.244 54.840 -0.249 0.000 0.807 123 L CB -0.745 41.137 42.059 -0.295 0.000 0.927 123 L HN 0.184 nan 8.230 nan 0.000 0.447 124 D N -1.066 119.244 120.400 -0.150 0.000 2.347 124 D HA -0.044 4.597 4.640 0.001 0.000 0.215 124 D C 2.263 178.466 176.300 -0.161 0.000 0.976 124 D CA 0.613 54.543 54.000 -0.117 0.000 0.884 124 D CB 0.133 40.880 40.800 -0.088 0.000 0.915 124 D HN 0.285 nan 8.370 nan 0.000 0.526 125 L N -0.850 120.204 121.223 -0.283 0.000 2.109 125 L HA -0.017 4.323 4.340 0.001 0.000 0.207 125 L C 1.127 177.812 176.870 -0.308 0.000 1.086 125 L CA 0.581 55.126 54.840 -0.492 0.000 0.760 125 L CB 0.022 41.435 42.059 -1.076 0.000 0.910 125 L HN -0.104 nan 8.230 nan 0.000 0.437 126 S N -2.494 113.101 115.700 -0.175 0.000 2.567 126 S HA 0.328 4.798 4.470 0.001 0.000 0.270 126 S C -2.264 172.329 174.600 -0.013 0.000 1.152 126 S CA -0.956 57.243 58.200 -0.002 0.000 0.835 126 S CB 1.579 64.866 63.200 0.146 0.000 1.115 126 S HN -0.213 nan 8.310 nan 0.000 0.459 127 P HA 0.173 nan 4.420 nan 0.000 0.225 127 P C -0.105 177.190 177.300 -0.008 0.000 1.148 127 P CA 0.847 63.996 63.100 0.082 0.000 0.779 127 P CB -0.126 31.733 31.700 0.266 0.000 0.780 128 I N 0.656 121.167 120.570 -0.098 0.000 2.418 128 I HA 0.318 4.489 4.170 0.001 0.000 0.287 128 I C -0.258 175.762 176.117 -0.162 0.000 1.008 128 I CA -0.938 60.239 61.300 -0.205 0.000 1.104 128 I CB 2.126 39.870 38.000 -0.425 0.000 1.264 128 I HN -0.291 nan 8.210 nan 0.000 0.438 129 I N 7.001 127.429 120.570 -0.237 0.000 2.498 129 I HA 0.465 4.636 4.170 0.001 0.000 0.290 129 I C -0.244 175.624 176.117 -0.414 0.000 1.032 129 I CA -0.576 60.521 61.300 -0.338 0.000 1.073 129 I CB 2.159 39.847 38.000 -0.520 0.000 1.251 129 I HN 0.444 nan 8.210 nan 0.000 0.426 130 I N 5.763 126.095 120.570 -0.396 0.000 2.354 130 I HA 0.298 4.469 4.170 0.001 0.000 0.286 130 I C -0.681 175.245 176.117 -0.318 0.000 1.007 130 I CA -0.514 60.590 61.300 -0.327 0.000 1.167 130 I CB 0.916 38.732 38.000 -0.306 0.000 1.320 130 I HN 0.231 nan 8.210 nan 0.000 0.458 131 F N 4.745 124.678 119.950 -0.028 0.000 2.420 131 F HA 0.425 4.953 4.527 0.000 0.000 0.352 131 F C 0.795 176.594 175.800 -0.001 0.000 1.108 131 F CA 0.133 58.134 58.000 0.002 0.000 1.162 131 F CB 1.342 40.352 39.000 0.017 0.000 1.118 131 F HN 0.372 nan 8.300 nan 0.000 0.510 132 S N 3.086 118.904 115.700 0.196 0.000 2.697 132 S HA 0.724 5.195 4.470 0.001 0.000 0.289 132 S C -1.275 173.394 174.600 0.115 0.000 1.149 132 S CA -0.879 57.390 58.200 0.115 0.000 0.850 132 S CB 1.492 64.732 63.200 0.067 0.000 1.151 132 S HN 0.584 nan 8.310 nan 0.000 0.491 133 K N 1.046 121.499 120.400 0.088 0.000 2.427 133 K HA 0.351 4.671 4.320 0.001 0.000 0.252 133 K C 0.684 177.320 176.600 0.061 0.000 0.931 133 K CA -0.419 55.913 56.287 0.075 0.000 0.793 133 K CB 1.752 34.292 32.500 0.067 0.000 1.211 133 K HN 0.668 nan 8.250 nan 0.000 0.426 134 S N -0.275 115.457 115.700 0.053 0.000 2.474 134 S HA -0.135 4.336 4.470 0.001 0.000 0.235 134 S C 1.428 176.048 174.600 0.033 0.000 0.997 134 S CA 1.571 59.795 58.200 0.041 0.000 0.949 134 S CB -0.453 62.769 63.200 0.037 0.000 0.766 134 S HN 0.749 nan 8.310 nan 0.000 0.517 135 T N -1.944 112.631 114.554 0.035 0.000 3.081 135 T HA 0.229 4.579 4.350 0.001 0.000 0.250 135 T C 0.726 175.445 174.700 0.032 0.000 1.100 135 T CA 0.053 62.170 62.100 0.028 0.000 1.038 135 T CB -0.823 68.062 68.868 0.028 0.000 0.962 135 T HN 0.468 nan 8.240 nan 0.000 0.516 136 C N 3.754 123.082 119.300 0.047 0.000 2.325 136 C HA 0.629 5.089 4.460 0.001 0.000 0.347 136 C C 2.278 177.294 174.990 0.043 0.000 1.263 136 C CA -0.101 58.959 59.018 0.071 0.000 1.806 136 C CB -0.269 27.537 27.740 0.109 0.000 2.405 136 C HN 0.637 nan 8.230 nan 0.000 0.537 137 S N 4.259 119.947 115.700 -0.019 0.000 2.382 137 S HA -0.169 4.301 4.470 0.001 0.000 0.228 137 S C 1.317 175.843 174.600 -0.123 0.000 1.027 137 S CA 1.258 59.388 58.200 -0.117 0.000 0.991 137 S CB -0.603 62.456 63.200 -0.235 0.000 0.823 137 S HN 0.896 nan 8.310 nan 0.000 0.469 138 Y N 2.478 122.784 120.300 0.010 0.000 2.242 138 Y HA 0.005 4.556 4.550 0.001 0.000 0.291 138 Y C 3.114 179.016 175.900 0.004 0.000 1.137 138 Y CA 1.121 59.226 58.100 0.008 0.000 1.181 138 Y CB -0.762 37.703 38.460 0.010 0.000 0.989 138 Y HN 0.258 nan 8.280 nan 0.000 0.527 139 S N -0.146 115.649 115.700 0.159 0.000 2.368 139 S HA -0.196 4.274 4.470 0.001 0.000 0.224 139 S C 2.013 176.640 174.600 0.044 0.000 1.029 139 S CA 1.314 59.565 58.200 0.084 0.000 0.988 139 S CB -0.248 62.997 63.200 0.076 0.000 0.838 139 S HN 0.381 nan 8.310 nan 0.000 0.462 140 K N 1.397 121.817 120.400 0.033 0.000 2.032 140 K HA -0.073 4.247 4.320 0.001 0.000 0.209 140 K C 1.265 177.871 176.600 0.010 0.000 1.048 140 K CA 1.166 57.462 56.287 0.014 0.000 0.927 140 K CB -0.679 31.820 32.500 -0.001 0.000 0.712 140 K HN 0.358 nan 8.250 nan 0.000 0.441 144 E N 1.544 121.759 120.200 0.025 0.000 2.072 144 E HA -0.160 4.191 4.350 0.001 0.000 0.191 144 E C 1.837 178.460 176.600 0.040 0.000 0.985 144 E CA 1.259 57.680 56.400 0.034 0.000 0.801 144 E CB 0.047 29.759 29.700 0.019 0.000 0.750 144 E HN 0.076 nan 8.360 nan 0.000 0.452 145 L N 1.196 122.431 121.223 0.019 0.000 1.989 145 L HA -0.202 4.138 4.340 0.001 0.000 0.211 145 L C 2.091 179.031 176.870 0.117 0.000 1.071 145 L CA 1.680 56.521 54.840 0.001 0.000 0.749 145 L CB -0.396 41.630 42.059 -0.056 0.000 0.890 145 L HN 0.100 nan 8.230 nan 0.000 0.431 146 L N -0.781 120.526 121.223 0.141 0.000 2.056 146 L HA -0.164 4.176 4.340 0.001 0.000 0.207 146 L C 2.587 179.688 176.870 0.385 0.000 1.078 146 L CA 1.344 56.367 54.840 0.306 0.000 0.749 146 L CB -0.619 41.498 42.059 0.097 0.000 0.901 146 L HN 0.348 nan 8.230 nan 0.000 0.433 147 E N 0.697 121.054 120.200 0.262 0.000 2.072 147 E HA -0.193 4.158 4.350 0.001 0.000 0.191 147 E C 1.899 178.587 176.600 0.146 0.000 0.985 147 E CA 1.436 57.971 56.400 0.225 0.000 0.801 147 E CB -0.035 29.758 29.700 0.154 0.000 0.750 147 E HN 0.320 nan 8.360 nan 0.000 0.452 148 N N 0.173 118.934 118.700 0.102 0.000 2.270 148 N HA -0.073 4.667 4.740 0.001 0.000 0.181 148 N C 0.990 176.502 175.510 0.005 0.000 1.016 148 N CA 1.138 54.214 53.050 0.044 0.000 0.870 148 N CB 0.092 38.593 38.487 0.023 0.000 0.979 148 N HN 0.259 nan 8.380 nan 0.000 0.431 149 E N -1.125 119.074 120.200 -0.001 0.000 2.514 149 E HA 0.136 4.486 4.350 0.001 0.000 0.215 149 E C -0.385 175.899 176.600 -0.526 0.000 0.946 149 E CA 0.078 56.334 56.400 -0.240 0.000 1.038 149 E CB 0.602 30.115 29.700 -0.311 0.000 1.069 149 E HN 0.311 nan 8.360 nan 0.000 0.503 150 Y N 0.345 120.676 120.300 0.052 0.000 2.512 150 Y HA 0.416 4.967 4.550 0.001 0.000 0.348 150 Y C -0.082 175.815 175.900 -0.005 0.000 0.990 150 Y CA -0.882 57.204 58.100 -0.024 0.000 1.033 150 Y CB 2.045 40.486 38.460 -0.032 0.000 1.259 150 Y HN -0.273 nan 8.280 nan 0.000 0.461 151 Q N 2.686 122.477 119.800 -0.015 0.000 2.310 151 Q HA 0.523 4.863 4.340 0.001 0.000 0.270 151 Q C -2.131 173.808 176.000 -0.102 0.000 1.025 151 Q CA -0.554 55.260 55.803 0.019 0.000 0.772 151 Q CB 1.313 30.054 28.738 0.005 0.000 1.253 151 Q HN 0.695 nan 8.270 nan 0.000 0.450 152 F N 3.698 123.687 119.950 0.064 0.000 2.469 152 F HA 0.580 5.107 4.527 0.001 0.000 0.332 152 F C -0.038 175.779 175.800 0.028 0.000 1.103 152 F CA -0.726 57.317 58.000 0.070 0.000 0.979 152 F CB 1.509 40.516 39.000 0.012 0.000 1.137 152 F HN 0.372 nan 8.300 nan 0.000 0.463 153 I N 4.933 125.662 120.570 0.265 0.000 2.468 153 I HA 0.304 4.475 4.170 0.001 0.000 0.285 153 I C -2.371 173.889 176.117 0.239 0.000 1.039 153 I CA -2.098 59.310 61.300 0.180 0.000 1.074 153 I CB 2.066 40.135 38.000 0.115 0.000 1.228 153 I HN 0.300 nan 8.210 nan 0.000 0.436 154 P HA 0.110 nan 4.420 nan 0.000 0.275 154 P C -0.748 176.596 177.300 0.074 0.000 1.266 154 P CA -0.493 62.677 63.100 0.117 0.000 0.793 154 P CB 0.548 32.317 31.700 0.114 0.000 1.074 155 N N 0.079 118.756 118.700 -0.039 0.000 2.395 155 N HA -0.032 4.708 4.740 0.001 0.000 0.246 155 N C 0.146 175.530 175.510 -0.210 0.000 1.246 155 N CA 0.380 53.287 53.050 -0.238 0.000 0.879 155 N CB -0.253 38.033 38.487 -0.335 0.000 1.098 155 N HN 0.395 nan 8.380 nan 0.000 0.444 156 Y N 0.223 120.394 120.300 -0.214 0.000 2.330 156 Y HA 0.335 4.885 4.550 0.001 0.000 0.341 156 Y C -0.327 175.498 175.900 -0.126 0.000 1.278 156 Y CA -0.733 57.224 58.100 -0.238 0.000 1.453 156 Y CB 0.068 38.249 38.460 -0.465 0.000 1.342 156 Y HN 0.335 nan 8.280 nan 0.000 0.590 157 Y N 1.374 121.686 120.300 0.020 0.000 2.387 157 Y HA 0.523 5.074 4.550 0.001 0.000 0.336 157 Y C -0.279 175.609 175.900 -0.019 0.000 1.067 157 Y CA -1.231 56.864 58.100 -0.008 0.000 1.114 157 Y CB 1.401 39.817 38.460 -0.075 0.000 1.208 157 Y HN 0.517 nan 8.280 nan 0.000 0.458 158 I N 5.102 125.750 120.570 0.132 0.000 2.336 158 I HA 0.279 4.449 4.170 0.001 0.000 0.292 158 I C -0.847 175.308 176.117 0.063 0.000 0.991 158 I CA -0.471 60.857 61.300 0.047 0.000 1.227 158 I CB 0.827 38.862 38.000 0.059 0.000 1.366 158 I HN 0.328 nan 8.210 nan 0.000 0.466 159 I N 6.147 126.728 120.570 0.020 0.000 2.354 159 I HA 0.239 4.409 4.170 0.001 0.000 0.286 159 I C -0.023 176.195 176.117 0.169 0.000 1.007 159 I CA -0.664 60.707 61.300 0.119 0.000 1.167 159 I CB 1.237 39.322 38.000 0.142 0.000 1.320 159 I HN 0.490 nan 8.210 nan 0.000 0.458 160 E N 6.814 127.107 120.200 0.154 0.000 2.070 160 E HA 0.187 4.537 4.350 0.001 0.000 0.282 160 E C 1.105 177.806 176.600 0.168 0.000 1.104 160 E CA -0.247 56.236 56.400 0.138 0.000 0.876 160 E CB 1.654 31.413 29.700 0.099 0.000 1.055 160 E HN 0.536 nan 8.360 nan 0.000 0.401 161 L N 2.117 123.439 121.223 0.165 0.000 2.131 161 L HA -0.212 4.128 4.340 0.001 0.000 0.210 161 L C 1.904 178.843 176.870 0.116 0.000 1.092 161 L CA 1.219 56.143 54.840 0.140 0.000 0.759 161 L CB -0.250 41.859 42.059 0.085 0.000 0.903 161 L HN 0.441 nan 8.230 nan 0.000 0.435 162 D N -0.422 120.031 120.400 0.088 0.000 2.350 162 D HA -0.177 4.463 4.640 0.001 0.000 0.216 162 D C 1.507 177.843 176.300 0.059 0.000 0.968 162 D CA 0.865 54.901 54.000 0.060 0.000 0.894 162 D CB -0.088 40.739 40.800 0.046 0.000 0.909 162 D HN 0.251 nan 8.370 nan 0.000 0.520 163 K N -0.261 120.189 120.400 0.084 0.000 2.353 163 K HA 0.015 4.335 4.320 0.001 0.000 0.195 163 K C 0.643 177.287 176.600 0.074 0.000 1.031 163 K CA -0.284 56.041 56.287 0.064 0.000 1.079 163 K CB 0.282 32.819 32.500 0.061 0.000 0.857 163 K HN 0.357 nan 8.250 nan 0.000 0.535 164 H N 0.186 119.271 119.070 0.024 0.000 2.610 164 H HA 0.107 4.663 4.556 0.001 0.000 0.336 164 H C 1.069 176.368 175.328 -0.049 0.000 1.087 164 H CA 0.465 56.528 56.048 0.024 0.000 1.405 164 H CB 1.386 31.192 29.762 0.073 0.000 1.460 164 H HN 0.195 nan 8.280 nan 0.000 0.538 165 G N 3.486 112.150 108.800 -0.228 0.000 2.462 165 G HA2 -0.199 3.761 3.960 0.001 0.000 0.220 165 G HA3 -0.199 3.761 3.960 0.001 0.000 0.220 165 G C 0.706 175.353 174.900 -0.422 0.000 1.121 165 G CA 0.565 45.496 45.100 -0.282 0.000 0.758 165 G HN 0.764 nan 8.290 nan 0.000 0.559 166 H N -0.467 118.658 119.070 0.091 0.000 2.562 166 H HA 0.242 4.799 4.556 0.001 0.000 0.249 166 H C 1.991 177.288 175.328 -0.053 0.000 1.195 166 H CA 0.118 56.050 56.048 -0.193 0.000 0.938 166 H CB 0.504 29.645 29.762 -1.036 0.000 1.891 166 H HN 0.277 nan 8.280 nan 0.000 0.595 167 G N 0.892 109.759 108.800 0.111 0.000 2.440 167 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 167 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 167 G C 1.470 176.366 174.900 -0.007 0.000 1.154 167 G CA 0.721 45.836 45.100 0.025 0.000 0.767 167 G HN 0.422 nan 8.290 nan 0.000 0.552 168 E N 0.323 120.524 120.200 0.002 0.000 2.047 168 E HA -0.125 4.226 4.350 0.001 0.000 0.191 168 E C 2.347 178.961 176.600 0.023 0.000 0.987 168 E CA 1.132 57.535 56.400 0.004 0.000 0.799 168 E CB -0.083 29.618 29.700 0.002 0.000 0.752 168 E HN 0.597 nan 8.360 nan 0.000 0.449 169 E N 0.250 120.484 120.200 0.057 0.000 2.077 169 E HA -0.208 4.143 4.350 0.001 0.000 0.193 169 E C 2.095 178.773 176.600 0.131 0.000 0.989 169 E CA 0.972 57.447 56.400 0.126 0.000 0.800 169 E CB -0.090 29.747 29.700 0.228 0.000 0.746 169 E HN 0.184 nan 8.360 nan 0.000 0.452 170 L N 1.302 122.580 121.223 0.090 0.000 2.046 170 L HA -0.220 4.120 4.340 0.001 0.000 0.208 170 L C 2.391 179.222 176.870 -0.065 0.000 1.077 170 L CA 1.843 56.700 54.840 0.028 0.000 0.747 170 L CB -0.522 41.467 42.059 -0.117 0.000 0.896 170 L HN 0.102 nan 8.230 nan 0.000 0.432 171 Q N -0.855 118.893 119.800 -0.087 0.000 2.096 171 Q HA -0.296 4.044 4.340 0.001 0.000 0.204 171 Q C 2.115 178.058 176.000 -0.096 0.000 0.982 171 Q CA 2.015 57.746 55.803 -0.120 0.000 0.850 171 Q CB -0.062 28.632 28.738 -0.073 0.000 0.901 171 Q HN 0.591 nan 8.270 nan 0.000 0.422 172 E N -0.507 119.670 120.200 -0.038 0.000 2.051 172 E HA -0.230 4.120 4.350 0.001 0.000 0.192 172 E C 1.654 178.221 176.600 -0.055 0.000 0.991 172 E CA 1.507 57.887 56.400 -0.033 0.000 0.799 172 E CB -0.524 29.182 29.700 0.010 0.000 0.748 172 E HN 0.548 nan 8.360 nan 0.000 0.449 173 Y N 0.354 120.566 120.300 -0.146 0.000 2.242 173 Y HA -0.095 4.455 4.550 0.001 0.000 0.291 173 Y C 1.909 177.608 175.900 -0.335 0.000 1.137 173 Y CA 1.762 59.731 58.100 -0.220 0.000 1.181 173 Y CB -0.134 38.200 38.460 -0.211 0.000 0.989 173 Y HN 0.078 nan 8.280 nan 0.000 0.527 174 I N 0.258 120.648 120.570 -0.301 0.000 2.226 174 I HA -0.334 3.836 4.170 0.001 0.000 0.245 174 I C 2.563 178.491 176.117 -0.315 0.000 1.100 174 I CA 1.771 62.845 61.300 -0.376 0.000 1.374 174 I CB -0.423 37.343 38.000 -0.390 0.000 1.057 174 I HN 0.137 nan 8.210 nan 0.000 0.413 175 K N 1.063 121.319 120.400 -0.241 0.000 2.057 175 K HA -0.239 4.082 4.320 0.001 0.000 0.207 175 K C 2.236 178.698 176.600 -0.229 0.000 1.049 175 K CA 1.497 57.671 56.287 -0.187 0.000 0.931 175 K CB -0.156 32.264 32.500 -0.132 0.000 0.714 175 K HN 0.135 nan 8.250 nan 0.000 0.440 176 L N 1.006 122.046 121.223 -0.305 0.000 2.012 176 L HA -0.166 4.174 4.340 0.001 0.000 0.210 176 L C 2.119 178.762 176.870 -0.378 0.000 1.073 176 L CA 1.878 56.517 54.840 -0.335 0.000 0.748 176 L CB -0.349 41.465 42.059 -0.410 0.000 0.891 176 L HN 0.214 nan 8.230 nan 0.000 0.431 177 V N -4.395 115.195 119.914 -0.540 0.000 3.052 177 V HA 0.024 4.145 4.120 0.001 0.000 0.254 177 V C 2.020 177.962 176.094 -0.253 0.000 1.100 177 V CA 1.277 63.303 62.300 -0.456 0.000 1.112 177 V CB -1.134 30.284 31.823 -0.674 0.000 0.738 177 V HN 0.657 nan 8.190 nan 0.000 0.469 178 T N -3.916 110.509 114.554 -0.216 0.000 2.990 178 T HA 0.438 4.788 4.350 0.001 0.000 0.250 178 T C 1.811 176.448 174.700 -0.105 0.000 1.041 178 T CA 1.123 63.154 62.100 -0.115 0.000 1.010 178 T CB 0.526 69.360 68.868 -0.057 0.000 1.003 178 T HN 1.489 nan 8.240 nan 0.000 0.499 179 G N 1.799 110.524 108.800 -0.124 0.000 2.205 179 G HA2 -0.298 3.663 3.960 0.001 0.000 0.261 179 G HA3 -0.298 3.663 3.960 0.001 0.000 0.261 179 G C 0.162 175.011 174.900 -0.085 0.000 0.980 179 G CA 0.223 45.264 45.100 -0.099 0.000 0.632 179 G HN 0.870 nan 8.290 nan 0.000 0.533 180 R N 0.541 120.991 120.500 -0.084 0.000 2.255 180 R HA 0.550 4.891 4.340 0.001 0.000 0.326 180 R C 1.330 177.584 176.300 -0.077 0.000 0.986 180 R CA 0.240 56.298 56.100 -0.069 0.000 0.847 180 R CB 0.737 31.007 30.300 -0.050 0.000 1.111 180 R HN 0.225 nan 8.270 nan 0.000 0.452 181 G N 2.380 111.138 108.800 -0.071 0.000 3.126 181 G HA2 0.006 3.966 3.960 0.001 0.000 0.224 181 G HA3 0.006 3.966 3.960 0.001 0.000 0.224 181 G C 0.044 174.910 174.900 -0.057 0.000 1.142 181 G CA 0.302 45.360 45.100 -0.069 0.000 0.759 181 G HN 0.665 nan 8.290 nan 0.000 0.550 182 T N -1.775 112.747 114.554 -0.053 0.000 2.940 182 T HA 0.663 5.014 4.350 0.001 0.000 0.288 182 T C -0.292 174.396 174.700 -0.021 0.000 1.045 182 T CA -0.621 61.452 62.100 -0.045 0.000 1.018 182 T CB 2.043 70.865 68.868 -0.077 0.000 1.151 182 T HN 0.475 nan 8.240 nan 0.000 0.529 183 V N -1.305 118.610 119.914 0.002 0.000 2.630 183 V HA 0.820 4.940 4.120 0.001 0.000 0.305 183 V C -2.633 173.484 176.094 0.038 0.000 1.046 183 V CA -2.621 59.704 62.300 0.041 0.000 0.934 183 V CB 1.023 32.889 31.823 0.073 0.000 1.003 183 V HN 0.919 nan 8.190 nan 0.000 0.451 184 P HA 0.341 nan 4.420 nan 0.000 0.276 184 P C -1.179 176.148 177.300 0.044 0.000 1.261 184 P CA -0.294 62.839 63.100 0.055 0.000 0.800 184 P CB 0.856 32.577 31.700 0.035 0.000 1.066 185 N N 0.963 119.709 118.700 0.076 0.000 2.533 185 N HA 0.231 4.972 4.740 0.001 0.000 0.289 185 N C -1.748 173.794 175.510 0.055 0.000 1.103 185 N CA -0.514 52.587 53.050 0.086 0.000 0.877 185 N CB 0.424 39.012 38.487 0.168 0.000 1.419 185 N HN 0.214 nan 8.380 nan 0.000 0.517 186 L N 4.518 125.727 121.223 -0.022 0.000 2.260 186 L HA 0.510 4.851 4.340 0.001 0.000 0.289 186 L C -1.129 175.690 176.870 -0.084 0.000 1.057 186 L CA -0.256 54.527 54.840 -0.095 0.000 0.811 186 L CB 0.364 42.358 42.059 -0.109 0.000 1.184 186 L HN 0.402 nan 8.230 nan 0.000 0.429 187 L N 6.890 128.053 121.223 -0.100 0.000 2.272 187 L HA 0.469 4.810 4.340 0.001 0.000 0.289 187 L C -0.671 176.136 176.870 -0.104 0.000 1.032 187 L CA -0.462 54.337 54.840 -0.067 0.000 0.810 187 L CB 1.663 43.719 42.059 -0.006 0.000 1.205 187 L HN 0.336 nan 8.230 nan 0.000 0.422 188 V N 4.689 124.551 119.914 -0.087 0.000 2.378 188 V HA 0.351 4.471 4.120 0.001 0.000 0.288 188 V C 0.275 176.392 176.094 0.039 0.000 1.016 188 V CA -0.822 61.473 62.300 -0.008 0.000 0.840 188 V CB 1.296 33.166 31.823 0.078 0.000 0.994 188 V HN 0.828 nan 8.190 nan 0.000 0.431 189 N N 4.211 122.965 118.700 0.089 0.000 2.727 189 N HA -0.225 4.515 4.740 0.001 0.000 0.249 189 N C 1.211 176.744 175.510 0.038 0.000 1.048 189 N CA 1.474 54.577 53.050 0.087 0.000 0.714 189 N CB -1.006 37.561 38.487 0.133 0.000 0.959 189 N HN 1.515 nan 8.380 nan 0.000 0.544 190 G N -2.918 105.893 108.800 0.019 0.000 2.179 190 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 190 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 190 G C -0.033 174.890 174.900 0.039 0.000 0.977 190 G CA 0.371 45.497 45.100 0.043 0.000 0.641 190 G HN 0.497 nan 8.290 nan 0.000 0.533 191 V N 1.094 120.994 119.914 -0.023 0.000 2.417 191 V HA 0.694 4.814 4.120 0.001 0.000 0.291 191 V C 0.801 176.824 176.094 -0.118 0.000 1.024 191 V CA -0.046 62.208 62.300 -0.077 0.000 0.861 191 V CB 1.696 33.434 31.823 -0.141 0.000 0.985 191 V HN 0.508 nan 8.190 nan 0.000 0.436 192 S N 4.661 120.309 115.700 -0.086 0.000 2.510 192 S HA 0.240 4.710 4.470 0.001 0.000 0.279 192 S C 0.889 175.379 174.600 -0.184 0.000 1.284 192 S CA -0.402 57.744 58.200 -0.090 0.000 1.059 192 S CB 0.151 63.326 63.200 -0.041 0.000 0.901 192 S HN 0.640 nan 8.310 nan 0.000 0.491 193 R N 3.041 123.414 120.500 -0.212 0.000 2.472 193 R HA 0.322 4.663 4.340 0.001 0.000 0.279 193 R C 1.062 177.299 176.300 -0.105 0.000 0.953 193 R CA 0.550 56.472 56.100 -0.298 0.000 1.088 193 R CB -0.153 29.831 30.300 -0.527 0.000 1.197 193 R HN 0.932 nan 8.270 nan 0.000 0.536 194 G N -0.967 107.793 108.800 -0.067 0.000 2.373 194 G HA2 -0.001 3.959 3.960 0.001 0.000 0.634 194 G HA3 -0.001 3.959 3.960 0.001 0.000 0.634 194 G C -0.238 174.652 174.900 -0.017 0.000 1.267 194 G CA -0.666 44.418 45.100 -0.027 0.000 1.008 194 G HN 0.319 nan 8.290 nan 0.000 0.497 195 G N -1.193 107.598 108.800 -0.015 0.000 2.857 195 G HA2 0.502 4.462 3.960 0.001 0.000 0.217 195 G HA3 0.502 4.462 3.960 0.001 0.000 0.217 195 G C 0.937 175.841 174.900 0.007 0.000 1.357 195 G CA 0.834 45.925 45.100 -0.015 0.000 1.033 195 G HN 1.077 nan 8.290 nan 0.000 0.571 196 N N -0.538 118.175 118.700 0.022 0.000 2.069 196 N HA -0.155 4.585 4.740 0.001 0.000 0.191 196 N C 1.932 177.487 175.510 0.075 0.000 1.031 196 N CA 2.191 55.286 53.050 0.074 0.000 0.852 196 N CB -0.045 38.548 38.487 0.176 0.000 1.018 196 N HN 0.630 nan 8.380 nan 0.000 0.423 197 E N -0.292 119.938 120.200 0.051 0.000 2.058 197 E HA -0.234 4.116 4.350 0.001 0.000 0.194 197 E C 1.446 178.083 176.600 0.061 0.000 0.997 197 E CA 1.392 57.827 56.400 0.058 0.000 0.801 197 E CB -0.017 29.696 29.700 0.022 0.000 0.746 197 E HN 0.422 nan 8.360 nan 0.000 0.450 198 E N 0.184 120.414 120.200 0.049 0.000 2.072 198 E HA -0.142 4.209 4.350 0.001 0.000 0.191 198 E C 1.961 178.618 176.600 0.096 0.000 0.985 198 E CA 0.868 57.309 56.400 0.067 0.000 0.801 198 E CB -0.017 29.718 29.700 0.057 0.000 0.750 198 E HN 0.302 nan 8.360 nan 0.000 0.452 199 I N 0.766 121.389 120.570 0.088 0.000 2.286 199 I HA -0.146 4.024 4.170 0.001 0.000 0.245 199 I C 2.131 178.316 176.117 0.114 0.000 1.104 199 I CA 1.022 62.381 61.300 0.099 0.000 1.397 199 I CB -0.860 37.175 38.000 0.057 0.000 1.072 199 I HN 0.040 nan 8.210 nan 0.000 0.417 200 K N 1.802 122.266 120.400 0.107 0.000 2.063 200 K HA -0.221 4.099 4.320 0.001 0.000 0.208 200 K C 2.127 178.824 176.600 0.163 0.000 1.048 200 K CA 1.664 58.035 56.287 0.140 0.000 0.928 200 K CB -0.296 32.273 32.500 0.115 0.000 0.713 200 K HN 0.158 nan 8.250 nan 0.000 0.442 201 K N 0.127 120.599 120.400 0.120 0.000 2.026 201 K HA -0.114 4.206 4.320 0.001 0.000 0.208 201 K C 2.053 178.715 176.600 0.102 0.000 1.048 201 K CA 1.558 57.905 56.287 0.100 0.000 0.929 201 K CB -0.192 32.356 32.500 0.079 0.000 0.713 201 K HN 0.165 nan 8.250 nan 0.000 0.439 202 L N 0.017 121.308 121.223 0.114 0.000 2.079 202 L HA -0.225 4.115 4.340 0.001 0.000 0.210 202 L C 2.636 179.575 176.870 0.115 0.000 1.081 202 L CA 1.679 56.577 54.840 0.097 0.000 0.752 202 L CB -0.581 41.535 42.059 0.097 0.000 0.896 202 L HN 0.408 nan 8.230 nan 0.000 0.433 203 H N 0.132 119.249 119.070 0.079 0.000 2.321 203 H HA -0.176 4.380 4.556 0.001 0.000 0.300 203 H C 2.358 177.741 175.328 0.093 0.000 1.087 203 H CA 2.281 58.403 56.048 0.122 0.000 1.319 203 H CB -0.112 29.748 29.762 0.163 0.000 1.379 203 H HN 0.360 nan 8.280 nan 0.000 0.501 204 T N -1.765 112.818 114.554 0.049 0.000 2.915 204 T HA -0.146 4.204 4.350 0.001 0.000 0.269 204 T C 1.821 176.492 174.700 -0.049 0.000 1.071 204 T CA 1.383 63.467 62.100 -0.026 0.000 1.132 204 T CB -0.237 68.665 68.868 0.058 0.000 0.878 204 T HN 0.485 nan 8.240 nan 0.000 0.479 205 Q N 0.798 120.588 119.800 -0.016 0.000 2.436 205 Q HA 0.245 4.586 4.340 0.001 0.000 0.209 205 Q C 1.669 177.647 176.000 -0.038 0.000 0.965 205 Q CA 0.370 56.164 55.803 -0.015 0.000 0.910 205 Q CB -0.226 28.517 28.738 0.009 0.000 0.980 205 Q HN 0.803 nan 8.270 nan 0.000 0.491 206 G N 1.290 110.047 108.800 -0.072 0.000 2.147 206 G HA2 -0.306 3.654 3.960 0.001 0.000 0.244 206 G HA3 -0.306 3.654 3.960 0.001 0.000 0.244 206 G C 0.555 175.438 174.900 -0.028 0.000 1.005 206 G CA 0.644 45.702 45.100 -0.070 0.000 0.713 206 G HN 0.326 nan 8.290 nan 0.000 0.515 207 K N -1.116 119.276 120.400 -0.013 0.000 2.373 207 K HA 0.363 4.684 4.320 0.001 0.000 0.200 207 K C 2.122 178.697 176.600 -0.040 0.000 1.054 207 K CA 0.081 56.352 56.287 -0.026 0.000 1.065 207 K CB 0.256 32.741 32.500 -0.025 0.000 0.886 207 K HN 0.246 nan 8.250 nan 0.000 0.546 208 L N 1.439 122.677 121.223 0.025 0.000 2.056 208 L HA -0.080 4.261 4.340 0.001 0.000 0.207 208 L C 1.878 178.712 176.870 -0.060 0.000 1.078 208 L CA 1.420 56.253 54.840 -0.011 0.000 0.749 208 L CB -0.421 41.682 42.059 0.074 0.000 0.901 208 L HN 0.104 nan 8.230 nan 0.000 0.433 209 L N -0.175 121.105 121.223 0.095 0.000 2.012 209 L HA -0.217 4.123 4.340 0.001 0.000 0.210 209 L C 2.520 179.371 176.870 -0.032 0.000 1.073 209 L CA 2.181 57.086 54.840 0.108 0.000 0.748 209 L CB -0.793 41.381 42.059 0.190 0.000 0.891 209 L HN 0.459 nan 8.230 nan 0.000 0.431 210 E N -0.778 119.381 120.200 -0.069 0.000 2.077 210 E HA -0.180 4.170 4.350 0.001 0.000 0.193 210 E C 2.149 178.589 176.600 -0.268 0.000 0.989 210 E CA 1.693 58.017 56.400 -0.126 0.000 0.800 210 E CB -0.266 29.374 29.700 -0.101 0.000 0.746 210 E HN 0.548 nan 8.360 nan 0.000 0.452 211 S N -0.042 115.412 115.700 -0.409 0.000 2.356 211 S HA -0.129 4.342 4.470 0.001 0.000 0.223 211 S C 1.906 175.817 174.600 -1.149 0.000 1.032 211 S CA 1.274 58.919 58.200 -0.925 0.000 1.005 211 S CB -0.361 62.227 63.200 -1.021 0.000 0.867 211 S HN 0.259 nan 8.310 nan 0.000 0.449 212 L N 1.251 122.161 121.223 -0.521 0.000 2.046 212 L HA -0.183 4.157 4.340 0.001 0.000 0.208 212 L C 2.742 179.709 176.870 0.161 0.000 1.077 212 L CA 1.288 56.157 54.840 0.049 0.000 0.747 212 L CB -0.526 41.687 42.059 0.257 0.000 0.896 212 L HN 0.353 nan 8.230 nan 0.000 0.432 213 Q N -0.838 118.951 119.800 -0.018 0.000 2.119 213 Q HA -0.151 4.189 4.340 0.001 0.000 0.201 213 Q C 2.362 178.302 176.000 -0.099 0.000 0.972 213 Q CA 1.240 57.012 55.803 -0.053 0.000 0.847 213 Q CB -0.109 28.596 28.738 -0.055 0.000 0.903 213 Q HN 0.341 nan 8.270 nan 0.000 0.433 214 V N -0.241 119.577 119.914 -0.161 0.000 2.490 214 V HA -0.202 3.918 4.120 0.001 0.000 0.250 214 V C 1.441 177.567 176.094 0.052 0.000 1.061 214 V CA 1.245 63.479 62.300 -0.110 0.000 1.064 214 V CB -0.427 31.286 31.823 -0.182 0.000 0.670 214 V HN 0.524 nan 8.190 nan 0.000 0.461 215 W N 0.216 121.550 121.300 0.057 0.000 3.077 215 W HA 0.065 4.725 4.660 0.000 0.000 0.245 215 W C 2.660 179.206 176.519 0.044 0.000 1.316 215 W CA 0.745 58.142 57.345 0.087 0.000 1.537 215 W CB -1.291 28.270 29.460 0.168 0.000 1.131 215 W HN 0.513 nan 8.180 nan 0.000 0.695 216 S N 0.235 115.951 115.700 0.028 0.000 2.399 216 S HA -0.218 4.252 4.470 0.001 0.000 0.231 216 S C 1.106 175.578 174.600 -0.214 0.000 1.022 216 S CA 1.275 59.183 58.200 -0.487 0.000 0.983 216 S CB -0.457 62.205 63.200 -0.896 0.000 0.803 216 S HN 0.194 nan 8.310 nan 0.000 0.480 217 D N 0.903 121.264 120.400 -0.064 0.000 2.882 217 D HA -0.152 4.488 4.640 0.001 0.000 0.229 217 D C 0.840 177.106 176.300 -0.056 0.000 1.167 217 D CA 1.563 55.550 54.000 -0.021 0.000 0.759 217 D CB -1.760 39.061 40.800 0.035 0.000 1.088 217 D HN 1.167 nan 8.370 nan 0.000 0.425 218 G N -0.550 108.174 108.800 -0.127 0.000 2.168 218 G HA2 -0.379 3.581 3.960 0.001 0.000 0.257 218 G HA3 -0.379 3.581 3.960 0.001 0.000 0.257 218 G C 1.092 175.946 174.900 -0.077 0.000 0.997 218 G CA 0.766 45.804 45.100 -0.103 0.000 0.708 218 G HN 0.467 nan 8.290 nan 0.000 0.520 219 K N -0.958 119.380 120.400 -0.103 0.000 2.361 219 K HA 0.338 4.659 4.320 0.001 0.000 0.194 219 K C 0.631 177.350 176.600 0.198 0.000 1.032 219 K CA 0.947 57.271 56.287 0.061 0.000 1.048 219 K CB 0.293 32.890 32.500 0.162 0.000 0.842 219 K HN 0.850 nan 8.250 nan 0.000 0.526 220 F N -2.218 117.800 119.950 0.114 0.000 2.713 220 F HA 0.532 5.059 4.527 0.000 0.000 0.311 220 F C -0.765 175.109 175.800 0.123 0.000 1.141 220 F CA -1.275 56.809 58.000 0.140 0.000 0.939 220 F CB 0.831 39.963 39.000 0.220 0.000 1.325 220 F HN -0.385 nan 8.300 nan 0.000 0.453 221 S N 0.972 116.870 115.700 0.331 0.000 2.593 221 S HA 0.819 5.289 4.470 0.001 0.000 0.297 221 S C -1.202 173.577 174.600 0.297 0.000 1.112 221 S CA -0.777 57.547 58.200 0.207 0.000 1.043 221 S CB 1.896 65.161 63.200 0.109 0.000 1.054 221 S HN 0.905 nan 8.310 nan 0.000 0.516 222 V N 2.061 122.059 119.914 0.139 0.000 2.932 222 V HA 0.609 4.729 4.120 0.001 0.000 0.307 222 V C -1.763 174.295 176.094 -0.060 0.000 1.147 222 V CA -0.488 61.767 62.300 -0.076 0.000 0.951 222 V CB 2.027 33.699 31.823 -0.252 0.000 1.031 222 V HN 0.872 nan 8.190 nan 0.000 0.426 223 E N 3.691 123.834 120.200 -0.095 0.000 2.312 223 E HA 0.386 4.736 4.350 0.001 0.000 0.267 223 E C -1.366 175.195 176.600 -0.065 0.000 0.894 223 E CA -0.662 55.709 56.400 -0.049 0.000 0.773 223 E CB 2.432 32.106 29.700 -0.043 0.000 1.241 223 E HN 0.760 nan 8.360 nan 0.000 0.432 224 Q N 2.395 122.140 119.800 -0.091 0.000 2.360 224 Q HA 0.232 4.572 4.340 0.001 0.000 0.254 224 Q C -0.190 175.685 176.000 -0.209 0.000 0.975 224 Q CA -0.359 55.285 55.803 -0.266 0.000 0.912 224 Q CB 0.677 29.266 28.738 -0.248 0.000 1.212 224 Q HN 0.291 nan 8.270 nan 0.000 0.452 225 R N 0.000 120.367 120.500 -0.221 0.000 2.786 225 R HA 0.000 4.340 4.340 0.001 0.000 0.208 225 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 225 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535