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_F 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 0.000 175.327 175.328 -0.001 0.000 0.993 109 H CA 0.000 56.049 56.048 0.001 0.000 1.023 109 H CB 0.000 29.765 29.762 0.005 0.000 1.292 110 I N 1.151 121.814 120.570 0.154 0.000 2.339 110 I HA 0.002 4.173 4.170 0.001 0.000 0.245 110 I C 1.042 177.162 176.117 0.005 0.000 1.096 110 I CA 0.621 61.929 61.300 0.014 0.000 1.408 110 I CB 0.276 38.254 38.000 -0.036 0.000 1.092 110 I HN 0.286 nan 8.210 nan 0.000 0.423 111 L N 0.949 122.197 121.223 0.042 0.000 2.627 111 L HA 0.112 4.453 4.340 0.001 0.000 0.232 111 L C 0.596 177.544 176.870 0.131 0.000 1.150 111 L CA 0.225 55.122 54.840 0.094 0.000 0.917 111 L CB -0.608 41.476 42.059 0.042 0.000 1.104 111 L HN 0.259 nan 8.230 nan 0.000 0.445 112 N N -1.571 117.200 118.700 0.120 0.000 2.171 112 N HA 0.081 4.822 4.740 0.001 0.000 0.212 112 N C -0.317 175.258 175.510 0.108 0.000 1.184 112 N CA 0.006 53.123 53.050 0.111 0.000 0.888 112 N CB 0.925 39.468 38.487 0.093 0.000 1.038 112 N HN -0.023 nan 8.380 nan 0.000 0.517 113 S N -0.296 115.478 115.700 0.124 0.000 2.501 113 S HA 0.461 4.931 4.470 0.001 0.000 0.301 113 S C -0.128 174.587 174.600 0.191 0.000 1.096 113 S CA -0.927 57.336 58.200 0.106 0.000 1.063 113 S CB 1.586 64.808 63.200 0.037 0.000 1.042 113 S HN 0.251 nan 8.310 nan 0.000 0.494 114 S N 2.947 118.729 115.700 0.136 0.000 2.592 114 S HA 0.510 4.980 4.470 0.001 0.000 0.271 114 S C -2.281 172.434 174.600 0.193 0.000 1.326 114 S CA -1.013 57.282 58.200 0.159 0.000 1.024 114 S CB -0.081 63.143 63.200 0.040 0.000 0.921 114 S HN 0.533 nan 8.310 nan 0.000 0.527 115 P HA 0.249 nan 4.420 nan 0.000 0.275 115 P C -0.200 177.162 177.300 0.104 0.000 1.266 115 P CA -0.495 62.708 63.100 0.172 0.000 0.793 115 P CB 0.657 32.346 31.700 -0.018 0.000 1.074 116 S N -1.051 114.699 115.700 0.084 0.000 2.758 116 S HA 0.237 4.707 4.470 0.001 0.000 0.292 116 S C 0.825 175.445 174.600 0.033 0.000 1.131 116 S CA -0.628 57.605 58.200 0.054 0.000 0.997 116 S CB 0.372 63.598 63.200 0.045 0.000 1.111 116 S HN 0.375 nan 8.310 nan 0.000 0.552 117 D N -0.061 120.356 120.400 0.029 0.000 2.350 117 D HA -0.055 4.586 4.640 0.001 0.000 0.216 117 D C 1.706 178.006 176.300 0.001 0.000 0.968 117 D CA 0.628 54.639 54.000 0.020 0.000 0.894 117 D CB -0.067 40.747 40.800 0.024 0.000 0.909 117 D HN 0.539 nan 8.370 nan 0.000 0.520 118 R N 0.596 121.098 120.500 0.004 0.000 2.090 118 R HA -0.027 4.314 4.340 0.001 0.000 0.219 118 R C 2.066 178.356 176.300 -0.017 0.000 1.100 118 R CA 0.550 56.648 56.100 -0.004 0.000 0.991 118 R CB 0.232 30.535 30.300 0.006 0.000 0.893 118 R HN 0.112 nan 8.270 nan 0.000 0.443 119 Q N 0.378 120.173 119.800 -0.008 0.000 2.050 119 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 119 Q C 2.165 178.093 176.000 -0.119 0.000 0.980 119 Q CA 1.678 57.470 55.803 -0.019 0.000 0.840 119 Q CB -0.106 28.666 28.738 0.057 0.000 0.898 119 Q HN 0.381 nan 8.270 nan 0.000 0.424 120 I N 1.404 121.877 120.570 -0.161 0.000 2.423 120 I HA -0.244 3.926 4.170 0.001 0.000 0.254 120 I C 1.893 177.889 176.117 -0.201 0.000 1.151 120 I CA 0.830 61.956 61.300 -0.291 0.000 1.421 120 I CB -0.349 37.548 38.000 -0.172 0.000 1.079 120 I HN 0.246 nan 8.210 nan 0.000 0.431 121 N N 0.611 119.245 118.700 -0.111 0.000 2.571 121 N HA -0.141 4.600 4.740 0.001 0.000 0.189 121 N C 1.601 177.058 175.510 -0.089 0.000 1.154 121 N CA 0.981 53.981 53.050 -0.084 0.000 0.907 121 N CB 0.189 38.646 38.487 -0.050 0.000 0.977 121 N HN 0.437 nan 8.380 nan 0.000 0.449 122 Q N -1.140 118.596 119.800 -0.108 0.000 2.548 122 Q HA 0.137 4.478 4.340 0.001 0.000 0.230 122 Q C 1.107 177.034 176.000 -0.121 0.000 0.899 122 Q CA 0.032 55.782 55.803 -0.088 0.000 0.936 122 Q CB 0.023 28.729 28.738 -0.054 0.000 1.114 122 Q HN 0.247 nan 8.270 nan 0.000 0.606 123 L N 0.600 121.701 121.223 -0.202 0.000 2.642 123 L HA 0.042 4.383 4.340 0.001 0.000 0.236 123 L C 1.280 178.025 176.870 -0.208 0.000 1.169 123 L CA 1.282 55.968 54.840 -0.257 0.000 0.851 123 L CB -0.395 41.370 42.059 -0.491 0.000 0.968 123 L HN 0.142 nan 8.230 nan 0.000 0.453 124 A N -1.777 120.941 122.820 -0.170 0.000 2.192 124 A HA 0.044 4.365 4.320 0.001 0.000 0.208 124 A C 2.114 179.619 177.584 -0.132 0.000 1.220 124 A CA 0.505 52.458 52.037 -0.140 0.000 0.900 124 A CB -0.160 18.755 19.000 -0.142 0.000 0.937 124 A HN 0.490 nan 8.150 nan 0.000 0.487 125 Q N 0.249 119.989 119.800 -0.100 0.000 2.049 125 Q HA 0.007 4.348 4.340 0.001 0.000 0.198 125 Q C 0.481 176.450 176.000 -0.050 0.000 0.971 125 Q CA 0.864 56.624 55.803 -0.071 0.000 0.833 125 Q CB 0.033 28.739 28.738 -0.053 0.000 0.896 125 Q HN 0.478 nan 8.270 nan 0.000 0.434 126 R N 1.001 121.475 120.500 -0.043 0.000 2.755 126 R HA 0.416 4.757 4.340 0.001 0.000 0.268 126 R C -1.101 175.190 176.300 -0.015 0.000 1.295 126 R CA -0.031 56.056 56.100 -0.022 0.000 1.379 126 R CB 0.377 30.671 30.300 -0.011 0.000 1.170 126 R HN 0.189 nan 8.270 nan 0.000 0.584 127 L N -0.341 120.880 121.223 -0.003 0.000 2.710 127 L HA 0.503 4.843 4.340 0.001 0.000 0.260 127 L C 0.188 177.100 176.870 0.069 0.000 0.993 127 L CA -1.010 53.850 54.840 0.034 0.000 0.877 127 L CB 2.364 44.452 42.059 0.047 0.000 1.461 127 L HN 0.534 nan 8.230 nan 0.000 0.413 128 G N 0.072 108.937 108.800 0.108 0.000 2.702 128 G HA2 0.495 4.455 3.960 0.001 0.000 0.254 128 G HA3 0.495 4.455 3.960 0.001 0.000 0.254 128 G C -2.082 172.954 174.900 0.226 0.000 1.380 128 G CA -0.642 44.531 45.100 0.122 0.000 1.042 128 G HN 0.456 nan 8.290 nan 0.000 0.557 129 P HA 0.008 nan 4.420 nan 0.000 0.239 129 P C 0.316 177.589 177.300 -0.046 0.000 1.184 129 P CA 0.799 63.961 63.100 0.104 0.000 0.760 129 P CB 0.207 31.929 31.700 0.038 0.000 0.884 130 E N -0.834 119.373 120.200 0.012 0.000 2.437 130 E HA -0.040 4.310 4.350 0.001 0.000 0.189 130 E C 1.787 178.359 176.600 -0.047 0.000 1.054 130 E CA -0.282 56.081 56.400 -0.062 0.000 0.874 130 E CB -1.392 28.294 29.700 -0.023 0.000 1.011 130 E HN 0.447 nan 8.360 nan 0.000 0.474 131 W N 1.219 122.483 121.300 -0.060 0.000 2.418 131 W HA 0.058 4.719 4.660 0.001 0.000 0.292 131 W C 0.840 177.283 176.519 -0.127 0.000 1.213 131 W CA 0.817 58.117 57.345 -0.075 0.000 1.283 131 W CB -0.596 28.833 29.460 -0.052 0.000 1.119 131 W HN 0.089 nan 8.180 nan 0.000 0.542 132 E N 1.379 120.978 120.200 -1.001 0.000 2.058 132 E HA -0.190 4.161 4.350 0.001 0.000 0.194 132 E C -0.337 175.997 176.600 -0.444 0.000 0.997 132 E CA 1.814 57.630 56.400 -0.974 0.000 0.801 132 E CB -1.413 27.622 29.700 -1.108 0.000 0.746 132 E HN 0.210 nan 8.360 nan 0.000 0.450 133 P HA -0.147 nan 4.420 nan 0.000 0.220 133 P C 1.380 178.592 177.300 -0.146 0.000 1.148 133 P CA 1.122 64.102 63.100 -0.200 0.000 0.803 133 P CB 0.016 31.622 31.700 -0.155 0.000 0.782 134 M N -0.314 119.210 119.600 -0.126 0.000 2.349 134 M HA -0.065 4.416 4.480 0.001 0.000 0.266 134 M C 1.416 177.645 176.300 -0.119 0.000 1.076 134 M CA 1.500 56.751 55.300 -0.082 0.000 1.126 134 M CB -0.028 32.563 32.600 -0.015 0.000 1.392 134 M HN -0.137 nan 8.290 nan 0.000 0.440 135 V N -2.138 117.685 119.914 -0.152 0.000 3.406 135 V HA -0.047 4.073 4.120 0.001 0.000 0.263 135 V C 1.752 177.760 176.094 -0.143 0.000 1.172 135 V CA 0.703 62.875 62.300 -0.214 0.000 1.140 135 V CB -0.710 30.987 31.823 -0.209 0.000 0.784 135 V HN 0.508 nan 8.190 nan 0.000 0.467 136 L N 1.369 122.516 121.223 -0.126 0.000 2.375 136 L HA 0.095 4.436 4.340 0.001 0.000 0.215 136 L C 2.414 179.263 176.870 -0.034 0.000 1.108 136 L CA 1.095 55.888 54.840 -0.078 0.000 0.830 136 L CB 0.086 42.080 42.059 -0.109 0.000 0.959 136 L HN 0.551 nan 8.230 nan 0.000 0.457 137 S N -1.170 114.499 115.700 -0.052 0.000 2.720 137 S HA 0.037 4.508 4.470 0.001 0.000 0.222 137 S C 1.295 175.898 174.600 0.005 0.000 0.958 137 S CA 0.231 58.418 58.200 -0.022 0.000 0.943 137 S CB -0.086 63.090 63.200 -0.040 0.000 0.779 137 S HN 0.476 nan 8.310 nan 0.000 0.526 138 L N -0.658 120.573 121.223 0.014 0.000 2.803 138 L HA 0.452 4.793 4.340 0.001 0.000 0.246 138 L C 1.535 178.532 176.870 0.212 0.000 1.100 138 L CA 0.453 55.330 54.840 0.062 0.000 0.919 138 L CB 0.799 42.812 42.059 -0.077 0.000 1.285 138 L HN 0.531 nan 8.230 nan 0.000 0.522 139 G N 0.228 109.177 108.800 0.248 0.000 2.789 139 G HA2 -0.042 3.919 3.960 0.001 0.000 0.218 139 G HA3 -0.042 3.919 3.960 0.001 0.000 0.218 139 G C -0.303 174.759 174.900 0.271 0.000 0.980 139 G CA -0.658 44.681 45.100 0.399 0.000 0.848 139 G HN 0.010 nan 8.290 nan 0.000 0.591 140 L N 2.575 123.893 121.223 0.157 0.000 2.295 140 L HA 0.634 4.975 4.340 0.001 0.000 0.285 140 L C 1.318 178.204 176.870 0.028 0.000 1.035 140 L CA -0.433 54.462 54.840 0.092 0.000 0.806 140 L CB 1.729 43.818 42.059 0.050 0.000 1.214 140 L HN 0.322 nan 8.230 nan 0.000 0.426 141 S N 1.937 117.650 115.700 0.022 0.000 2.232 141 S HA 0.200 4.671 4.470 0.001 0.000 0.240 141 S C 0.590 175.160 174.600 -0.050 0.000 1.224 141 S CA -0.531 57.666 58.200 -0.005 0.000 1.019 141 S CB 0.403 63.613 63.200 0.016 0.000 1.039 141 S HN 0.593 nan 8.310 nan 0.000 0.439 142 Q N 0.027 119.803 119.800 -0.038 0.000 2.282 142 Q HA 0.249 4.589 4.340 0.001 0.000 0.206 142 Q C 1.493 177.507 176.000 0.023 0.000 0.878 142 Q CA 0.349 56.099 55.803 -0.089 0.000 0.944 142 Q CB 0.114 28.831 28.738 -0.035 0.000 1.100 142 Q HN 0.705 nan 8.270 nan 0.000 0.509 143 T N 0.986 115.572 114.554 0.052 0.000 3.035 143 T HA -0.019 4.332 4.350 0.001 0.000 0.259 143 T C 0.941 175.687 174.700 0.077 0.000 1.078 143 T CA 0.752 62.906 62.100 0.089 0.000 1.132 143 T CB 0.178 69.085 68.868 0.066 0.000 0.900 143 T HN 0.185 nan 8.240 nan 0.000 0.480 144 D N 0.603 121.030 120.400 0.045 0.000 2.346 144 D HA 0.215 4.855 4.640 0.001 0.000 0.206 144 D C 1.860 178.181 176.300 0.034 0.000 1.001 144 D CA 0.293 54.324 54.000 0.052 0.000 0.871 144 D CB 0.327 41.161 40.800 0.057 0.000 0.943 144 D HN 0.374 nan 8.370 nan 0.000 0.518 145 I N -0.076 120.472 120.570 -0.037 0.000 2.339 145 I HA -0.205 3.966 4.170 0.001 0.000 0.245 145 I C 1.326 177.408 176.117 -0.058 0.000 1.096 145 I CA 0.671 61.898 61.300 -0.122 0.000 1.408 145 I CB -0.044 37.754 38.000 -0.337 0.000 1.092 145 I HN -0.102 nan 8.210 nan 0.000 0.423 146 Y N 1.047 121.353 120.300 0.010 0.000 2.488 146 Y HA 0.046 4.597 4.550 0.001 0.000 0.319 146 Y C 2.177 178.096 175.900 0.031 0.000 1.212 146 Y CA 0.383 58.492 58.100 0.015 0.000 1.273 146 Y CB -0.568 37.893 38.460 0.002 0.000 1.074 146 Y HN 0.070 nan 8.280 nan 0.000 0.503 147 R N -2.514 118.088 120.500 0.169 0.000 2.197 147 R HA 0.063 4.404 4.340 0.001 0.000 0.188 147 R C 1.828 178.210 176.300 0.137 0.000 1.015 147 R CA 0.873 57.052 56.100 0.132 0.000 1.132 147 R CB -0.452 29.912 30.300 0.106 0.000 1.134 147 R HN 0.223 nan 8.270 nan 0.000 0.560 148 C N 1.340 120.723 119.300 0.138 0.000 2.432 148 C HA 0.034 4.495 4.460 0.001 0.000 0.282 148 C C 2.218 177.315 174.990 0.178 0.000 1.388 148 C CA 0.701 59.809 59.018 0.150 0.000 1.777 148 C CB -0.548 27.267 27.740 0.124 0.000 1.882 148 C HN 0.391 nan 8.230 nan 0.000 0.520 149 K N 0.594 121.103 120.400 0.181 0.000 2.243 149 K HA 0.087 4.408 4.320 0.001 0.000 0.201 149 K C 2.126 178.808 176.600 0.136 0.000 1.051 149 K CA 0.965 57.358 56.287 0.176 0.000 0.970 149 K CB -0.056 32.550 32.500 0.177 0.000 0.755 149 K HN 0.456 nan 8.250 nan 0.000 0.465 150 A N 1.085 123.983 122.820 0.130 0.000 1.943 150 A HA -0.016 4.305 4.320 0.001 0.000 0.213 150 A C 1.423 179.036 177.584 0.049 0.000 1.181 150 A CA 0.776 52.861 52.037 0.079 0.000 0.653 150 A CB -0.085 18.960 19.000 0.076 0.000 0.833 150 A HN 0.171 nan 8.150 nan 0.000 0.451 151 N N 0.125 118.876 118.700 0.085 0.000 2.521 151 N HA -0.002 4.738 4.740 0.001 0.000 0.188 151 N C -0.788 174.605 175.510 -0.194 0.000 1.146 151 N CA 0.616 53.665 53.050 -0.002 0.000 0.893 151 N CB -0.095 38.436 38.487 0.074 0.000 0.975 151 N HN 0.620 nan 8.380 nan 0.000 0.451 152 H N -1.671 117.403 119.070 0.007 0.000 2.733 152 H HA 0.123 4.680 4.556 0.001 0.000 0.230 152 H C -1.792 173.511 175.328 -0.042 0.000 1.402 152 H CA -0.862 55.184 56.048 -0.003 0.000 1.464 152 H CB 1.279 31.043 29.762 0.003 0.000 1.877 152 H HN -0.017 nan 8.280 nan 0.000 0.593 153 P HA -0.183 nan 4.420 nan 0.000 0.215 153 P C -0.126 176.936 177.300 -0.395 0.000 1.153 153 P CA 1.471 64.409 63.100 -0.269 0.000 0.853 153 P CB 0.698 32.140 31.700 -0.430 0.000 0.788 154 H N -0.586 118.528 119.070 0.075 0.000 2.589 154 H HA 0.362 4.919 4.556 0.001 0.000 0.335 154 H C -0.099 175.273 175.328 0.073 0.000 1.019 154 H CA -0.503 55.582 56.048 0.062 0.000 1.213 154 H CB 1.060 30.848 29.762 0.042 0.000 1.472 154 H HN 0.059 nan 8.280 nan 0.000 0.508 155 N N 2.201 120.992 118.700 0.151 0.000 4.201 155 N HA -0.175 4.566 4.740 0.001 0.000 0.271 155 N C 0.036 175.572 175.510 0.044 0.000 0.989 155 N CA 0.331 53.438 53.050 0.095 0.000 0.671 155 N CB -1.270 37.287 38.487 0.116 0.000 1.424 155 N HN 0.234 nan 8.380 nan 0.000 0.632 156 V N 0.191 120.121 119.914 0.026 0.000 2.794 156 V HA -0.300 3.821 4.120 0.001 0.000 0.260 156 V C 2.419 178.432 176.094 -0.135 0.000 1.103 156 V CA 2.314 64.601 62.300 -0.022 0.000 1.125 156 V CB -0.661 31.173 31.823 0.018 0.000 0.702 156 V HN 0.692 nan 8.190 nan 0.000 0.494 157 Q N 1.447 121.181 119.800 -0.109 0.000 2.014 157 Q HA -0.214 4.127 4.340 0.001 0.000 0.207 157 Q C 2.294 178.161 176.000 -0.223 0.000 0.993 157 Q CA 2.662 58.375 55.803 -0.150 0.000 0.850 157 Q CB -0.699 27.988 28.738 -0.085 0.000 0.916 157 Q HN 0.557 nan 8.270 nan 0.000 0.417 158 S N 0.087 115.641 115.700 -0.243 0.000 2.507 158 S HA -0.091 4.379 4.470 0.001 0.000 0.235 158 S C 1.654 175.914 174.600 -0.567 0.000 0.988 158 S CA 0.756 58.695 58.200 -0.435 0.000 0.944 158 S CB -0.153 62.681 63.200 -0.611 0.000 0.762 158 S HN 0.417 nan 8.310 nan 0.000 0.526 159 Q N 0.335 119.896 119.800 -0.398 0.000 2.046 159 Q HA -0.057 4.284 4.340 0.001 0.000 0.200 159 Q C 2.195 177.929 176.000 -0.444 0.000 0.975 159 Q CA 1.346 56.981 55.803 -0.280 0.000 0.836 159 Q CB -0.202 28.473 28.738 -0.105 0.000 0.896 159 Q HN 0.405 nan 8.270 nan 0.000 0.428 160 V N 0.143 119.632 119.914 -0.708 0.000 2.358 160 V HA -0.188 3.932 4.120 0.001 0.000 0.246 160 V C 2.218 178.108 176.094 -0.340 0.000 1.047 160 V CA 1.242 62.961 62.300 -0.967 0.000 1.035 160 V CB -0.422 30.831 31.823 -0.949 0.000 0.658 160 V HN 0.167 nan 8.190 nan 0.000 0.452 161 V N 0.079 119.874 119.914 -0.198 0.000 2.490 161 V HA -0.258 3.863 4.120 0.001 0.000 0.250 161 V C 2.408 178.513 176.094 0.019 0.000 1.061 161 V CA 2.182 64.475 62.300 -0.013 0.000 1.064 161 V CB -0.552 31.220 31.823 -0.086 0.000 0.670 161 V HN 0.651 nan 8.190 nan 0.000 0.461 162 E N 0.094 120.239 120.200 -0.092 0.000 2.216 162 E HA -0.099 4.252 4.350 0.001 0.000 0.192 162 E C 2.273 178.873 176.600 0.001 0.000 0.988 162 E CA 0.859 57.247 56.400 -0.021 0.000 0.834 162 E CB -0.077 29.607 29.700 -0.026 0.000 0.772 162 E HN 0.568 nan 8.360 nan 0.000 0.479 163 A N 0.422 123.179 122.820 -0.105 0.000 1.940 163 A HA -0.178 4.143 4.320 0.001 0.000 0.219 163 A C 1.715 179.173 177.584 -0.211 0.000 1.176 163 A CA 1.233 53.172 52.037 -0.163 0.000 0.631 163 A CB -0.674 18.175 19.000 -0.251 0.000 0.814 163 A HN 0.296 nan 8.150 nan 0.000 0.446 164 F N -0.374 119.602 119.950 0.045 0.000 2.270 164 F HA 0.035 4.563 4.527 0.001 0.000 0.295 164 F C 2.026 177.973 175.800 0.245 0.000 1.087 164 F CA 0.395 58.467 58.000 0.119 0.000 1.365 164 F CB -0.199 38.782 39.000 -0.031 0.000 1.056 164 F HN 0.083 nan 8.300 nan 0.000 0.506 165 I N -0.102 120.640 120.570 0.286 0.000 2.614 165 I HA -0.159 4.011 4.170 0.001 0.000 0.258 165 I C 2.128 178.355 176.117 0.183 0.000 1.189 165 I CA 1.111 62.534 61.300 0.206 0.000 1.462 165 I CB -0.923 37.154 38.000 0.129 0.000 1.092 165 I HN 0.141 nan 8.210 nan 0.000 0.442 166 R N -0.935 119.674 120.500 0.183 0.000 2.193 166 R HA -0.149 4.192 4.340 0.001 0.000 0.213 166 R C 1.977 178.426 176.300 0.248 0.000 1.055 166 R CA 0.545 56.746 56.100 0.168 0.000 0.995 166 R CB -0.401 29.977 30.300 0.131 0.000 0.893 166 R HN 0.488 nan 8.270 nan 0.000 0.459 167 W N 1.173 122.519 121.300 0.076 0.000 2.539 167 W HA 0.055 4.715 4.660 0.001 0.000 0.281 167 W C 1.944 178.542 176.519 0.132 0.000 1.220 167 W CA 0.607 57.987 57.345 0.058 0.000 1.332 167 W CB 0.025 29.447 29.460 -0.063 0.000 1.095 167 W HN -0.197 nan 8.180 nan 0.000 0.571 168 R N 0.411 120.920 120.500 0.015 0.000 2.299 168 R HA 0.005 4.346 4.340 0.001 0.000 0.197 168 R C 1.578 177.833 176.300 -0.075 0.000 0.971 168 R CA 0.833 56.795 56.100 -0.231 0.000 1.030 168 R CB -0.038 30.260 30.300 -0.004 0.000 0.932 168 R HN 0.367 nan 8.270 nan 0.000 0.477 169 Q N -0.917 118.899 119.800 0.026 0.000 2.376 169 Q HA 0.032 4.373 4.340 0.001 0.000 0.206 169 Q C 1.736 177.743 176.000 0.012 0.000 0.921 169 Q CA 0.342 56.160 55.803 0.024 0.000 0.911 169 Q CB 0.392 29.159 28.738 0.047 0.000 1.032 169 Q HN 0.126 nan 8.270 nan 0.000 0.510 170 R N -0.534 120.004 120.500 0.064 0.000 2.254 170 R HA 0.045 4.385 4.340 0.001 0.000 0.195 170 R C 0.696 176.841 176.300 -0.260 0.000 0.957 170 R CA 0.561 56.634 56.100 -0.045 0.000 1.024 170 R CB 0.410 30.720 30.300 0.016 0.000 0.952 170 R HN 0.137 nan 8.270 nan 0.000 0.484 171 F N -1.005 118.793 119.950 -0.253 0.000 2.592 171 F HA 0.347 4.875 4.527 0.001 0.000 0.280 171 F C 1.776 177.439 175.800 -0.227 0.000 1.083 171 F CA 0.596 58.431 58.000 -0.275 0.000 1.365 171 F CB -0.277 38.440 39.000 -0.470 0.000 1.100 171 F HN 0.186 nan 8.300 nan 0.000 0.633 172 G N 2.134 110.898 108.800 -0.059 0.000 2.634 172 G HA2 -0.478 3.483 3.960 0.001 0.000 0.318 172 G HA3 -0.478 3.483 3.960 0.001 0.000 0.318 172 G C 1.432 176.297 174.900 -0.059 0.000 1.207 172 G CA 0.983 46.044 45.100 -0.064 0.000 0.987 172 G HN 0.442 nan 8.290 nan 0.000 0.547 173 K N 0.502 120.885 120.400 -0.029 0.000 2.147 173 K HA -0.045 4.276 4.320 0.001 0.000 0.205 173 K C 2.176 178.779 176.600 0.005 0.000 1.049 173 K CA 2.034 58.316 56.287 -0.009 0.000 0.936 173 K CB -0.214 32.285 32.500 -0.001 0.000 0.722 173 K HN 0.627 nan 8.250 nan 0.000 0.446 174 Q N 0.369 120.178 119.800 0.015 0.000 2.403 174 Q HA 0.174 4.515 4.340 0.001 0.000 0.203 174 Q C 0.281 176.312 176.000 0.052 0.000 0.932 174 Q CA 0.133 55.971 55.803 0.058 0.000 0.945 174 Q CB 0.712 29.502 28.738 0.087 0.000 1.045 174 Q HN 0.405 nan 8.270 nan 0.000 0.511 175 A N 1.888 124.653 122.820 -0.091 0.000 3.260 175 A HA 0.192 4.513 4.320 0.001 0.000 0.268 175 A C 0.644 178.142 177.584 -0.144 0.000 1.491 175 A CA -0.473 51.305 52.037 -0.431 0.000 1.181 175 A CB -0.663 17.753 19.000 -0.975 0.000 1.137 175 A HN 0.257 nan 8.150 nan 0.000 0.642 176 T N -3.199 111.410 114.554 0.091 0.000 2.701 176 T HA 0.221 4.572 4.350 0.001 0.000 0.303 176 T C 0.585 175.478 174.700 0.322 0.000 1.030 176 T CA -0.026 62.190 62.100 0.192 0.000 1.010 176 T CB 0.209 69.177 68.868 0.166 0.000 1.007 176 T HN 0.260 nan 8.240 nan 0.000 0.532 177 F N 0.669 120.717 119.950 0.164 0.000 2.802 177 F HA 0.174 4.701 4.527 0.001 0.000 0.300 177 F C 2.382 178.249 175.800 0.111 0.000 1.168 177 F CA 0.104 58.186 58.000 0.136 0.000 1.433 177 F CB -0.231 38.812 39.000 0.071 0.000 1.115 177 F HN 0.626 nan 8.300 nan 0.000 0.582 178 Q N -0.705 119.271 119.800 0.293 0.000 2.250 178 Q HA -0.028 4.313 4.340 0.001 0.000 0.200 178 Q C 2.023 178.138 176.000 0.192 0.000 0.941 178 Q CA 1.568 57.488 55.803 0.194 0.000 0.872 178 Q CB -0.196 28.614 28.738 0.121 0.000 0.965 178 Q HN 0.157 nan 8.270 nan 0.000 0.480 179 S N 0.230 116.063 115.700 0.220 0.000 2.402 179 S HA -0.006 4.464 4.470 0.001 0.000 0.229 179 S C 1.483 176.113 174.600 0.051 0.000 1.021 179 S CA 0.875 59.209 58.200 0.223 0.000 0.974 179 S CB -0.156 63.325 63.200 0.468 0.000 0.800 179 S HN 0.408 nan 8.310 nan 0.000 0.484 180 L N 0.625 121.796 121.223 -0.087 0.000 2.610 180 L HA 0.041 4.382 4.340 0.001 0.000 0.232 180 L C 2.136 178.939 176.870 -0.112 0.000 1.149 180 L CA 0.688 55.332 54.840 -0.327 0.000 0.872 180 L CB -0.299 41.389 42.059 -0.619 0.000 0.992 180 L HN 0.408 nan 8.230 nan 0.000 0.447 181 H N -0.664 118.372 119.070 -0.057 0.000 2.750 181 H HA 0.095 4.652 4.556 0.001 0.000 0.263 181 H C 1.501 176.825 175.328 -0.007 0.000 0.964 181 H CA 0.305 56.349 56.048 -0.006 0.000 1.205 181 H CB 0.594 30.391 29.762 0.059 0.000 1.454 181 H HN 0.233 nan 8.280 nan 0.000 0.503 182 N N -0.013 118.777 118.700 0.149 0.000 2.309 182 N HA -0.074 4.667 4.740 0.001 0.000 0.182 182 N C 1.959 177.482 175.510 0.023 0.000 1.018 182 N CA 1.253 54.365 53.050 0.104 0.000 0.876 182 N CB -0.198 38.345 38.487 0.092 0.000 0.972 182 N HN 0.420 nan 8.380 nan 0.000 0.434 183 G N -0.344 108.437 108.800 -0.033 0.000 2.510 183 G HA2 0.016 3.976 3.960 0.001 0.000 0.212 183 G HA3 0.016 3.976 3.960 0.001 0.000 0.212 183 G C 1.417 176.269 174.900 -0.079 0.000 1.151 183 G CA -0.102 44.963 45.100 -0.058 0.000 0.817 183 G HN 0.151 nan 8.290 nan 0.000 0.534 184 L N 0.351 121.499 121.223 -0.124 0.000 2.021 184 L HA -0.179 4.161 4.340 0.001 0.000 0.215 184 L C 3.142 179.922 176.870 -0.150 0.000 1.074 184 L CA 1.473 56.217 54.840 -0.160 0.000 0.760 184 L CB -0.352 41.548 42.059 -0.266 0.000 0.889 184 L HN 0.179 nan 8.230 nan 0.000 0.433 185 R N 0.105 120.509 120.500 -0.159 0.000 2.115 185 R HA -0.023 4.318 4.340 0.001 0.000 0.230 185 R C 1.644 177.915 176.300 -0.049 0.000 1.111 185 R CA 1.079 57.123 56.100 -0.093 0.000 0.976 185 R CB -0.376 29.904 30.300 -0.034 0.000 0.870 185 R HN 0.277 nan 8.270 nan 0.000 0.445 186 A N 0.877 123.672 122.820 -0.042 0.000 2.734 186 A HA 0.232 4.552 4.320 0.001 0.000 0.279 186 A C 0.842 178.402 177.584 -0.039 0.000 1.386 186 A CA 0.049 52.068 52.037 -0.030 0.000 0.987 186 A CB 0.435 19.423 19.000 -0.019 0.000 1.041 186 A HN 0.170 nan 8.150 nan 0.000 0.569 187 V N -1.346 118.541 119.914 -0.045 0.000 4.095 187 V HA 0.151 4.272 4.120 0.001 0.000 0.341 187 V C 0.237 176.309 176.094 -0.038 0.000 1.692 187 V CA 0.632 62.906 62.300 -0.043 0.000 1.448 187 V CB -0.359 31.437 31.823 -0.045 0.000 1.023 187 V HN 0.527 nan 8.190 nan 0.000 0.431 188 E N -0.817 119.359 120.200 -0.040 0.000 4.129 188 E HA -0.147 4.204 4.350 0.001 0.000 0.354 188 E C 0.260 176.836 176.600 -0.040 0.000 0.673 188 E CA 1.062 57.442 56.400 -0.034 0.000 1.347 188 E CB -1.782 27.903 29.700 -0.025 0.000 1.722 188 E HN 0.491 nan 8.360 nan 0.000 0.410 189 V N 2.336 122.218 119.914 -0.053 0.000 2.405 189 V HA 0.090 4.211 4.120 0.001 0.000 0.264 189 V C 0.583 176.622 176.094 -0.093 0.000 1.048 189 V CA -0.002 62.261 62.300 -0.062 0.000 0.966 189 V CB 0.818 32.604 31.823 -0.062 0.000 1.015 189 V HN 0.095 nan 8.190 nan 0.000 0.477 190 D N 7.086 127.439 120.400 -0.078 0.000 2.520 190 D HA 0.034 4.675 4.640 0.001 0.000 0.243 190 D C -1.731 174.485 176.300 -0.140 0.000 1.160 190 D CA -0.714 53.232 54.000 -0.090 0.000 0.877 190 D CB 1.069 41.831 40.800 -0.065 0.000 1.150 190 D HN 0.356 nan 8.370 nan 0.000 0.494 191 P HA -0.059 nan 4.420 nan 0.000 0.261 191 P C -0.064 177.181 177.300 -0.092 0.000 1.297 191 P CA 0.536 63.451 63.100 -0.308 0.000 0.757 191 P CB -0.019 31.442 31.700 -0.398 0.000 1.149 192 S N -2.708 112.916 115.700 -0.127 0.000 2.554 192 S HA 0.175 4.646 4.470 0.001 0.000 0.226 192 S C 1.246 175.619 174.600 -0.378 0.000 0.980 192 S CA -0.240 57.840 58.200 -0.200 0.000 0.939 192 S CB -0.684 62.384 63.200 -0.221 0.000 0.832 192 S HN 0.113 nan 8.310 nan 0.000 0.486 193 L N 0.706 121.793 121.223 -0.227 0.000 2.599 193 L HA 0.315 4.656 4.340 0.001 0.000 0.230 193 L C 1.556 178.393 176.870 -0.054 0.000 1.141 193 L CA 0.434 55.173 54.840 -0.168 0.000 0.877 193 L CB -0.235 41.769 42.059 -0.092 0.000 1.009 193 L HN 0.360 nan 8.230 nan 0.000 0.447 194 L N -0.928 120.295 121.223 -0.000 0.000 2.567 194 L HA 0.000 4.341 4.340 0.001 0.000 0.225 194 L C 1.914 178.823 176.870 0.064 0.000 1.119 194 L CA 0.436 55.371 54.840 0.158 0.000 0.871 194 L CB 0.249 42.526 42.059 0.364 0.000 1.036 194 L HN 0.301 nan 8.230 nan 0.000 0.459 195 L N -1.597 119.623 121.223 -0.005 0.000 2.609 195 L HA 0.069 4.410 4.340 0.001 0.000 0.230 195 L C 1.892 178.850 176.870 0.146 0.000 1.087 195 L CA 0.282 55.132 54.840 0.018 0.000 0.874 195 L CB 0.178 42.245 42.059 0.014 0.000 1.114 195 L HN 0.326 nan 8.230 nan 0.000 0.488 196 H N -0.586 118.486 119.070 0.004 0.000 2.548 196 H HA 0.018 4.575 4.556 0.001 0.000 0.265 196 H C 1.648 176.975 175.328 -0.002 0.000 0.969 196 H CA 0.547 56.593 56.048 -0.002 0.000 1.155 196 H CB 0.387 30.149 29.762 -0.000 0.000 1.394 196 H HN 0.398 nan 8.280 nan 0.000 0.570 197 M N -0.788 118.885 119.600 0.121 0.000 2.404 197 M HA 0.253 4.734 4.480 0.001 0.000 0.271 197 M C -0.365 175.962 176.300 0.045 0.000 1.128 197 M CA 0.647 55.991 55.300 0.072 0.000 0.982 197 M CB 0.745 33.388 32.600 0.072 0.000 1.445 197 M HN -0.009 nan 8.290 nan 0.000 0.495 198 L N -0.026 121.214 121.223 0.028 0.000 3.483 198 L HA 0.529 4.870 4.340 0.001 0.000 0.327 198 L C -0.463 176.401 176.870 -0.010 0.000 1.318 198 L CA -0.043 54.787 54.840 -0.017 0.000 0.979 198 L CB 0.467 42.470 42.059 -0.093 0.000 1.404 198 L HN 0.334 nan 8.230 nan 0.000 0.615 199 E N 0.000 120.206 120.200 0.010 0.000 2.725 199 E HA 0.000 4.351 4.350 0.001 0.000 0.291 199 E CA 0.000 56.402 56.400 0.003 0.000 0.976 199 E CB 0.000 29.710 29.700 0.017 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440