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 3fg8_1_B DATA FIRST_RESID 120 DATA SEQUENCE RENLYFQGGL GFXALDEDLR IIYVNSGCLR HVRRSRDELL GRVVTEVLPE DATA SEQUENCE TQGSYFDALC RKVLATGREQ QTRVDSLYSP GXTIEVTAAA DSGALVVHFR DATA SEQUENCE DVTAE 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 120 R HA 0.000 nan 4.340 nan 0.000 0.208 120 R C 0.000 176.416 176.300 0.193 0.000 0.893 120 R CA 0.000 56.202 56.100 0.170 0.000 0.921 120 R CB 0.000 30.389 30.300 0.148 0.000 0.687 121 E N 1.687 121.944 120.200 0.095 0.000 2.442 121 E HA 0.359 4.709 4.350 0.000 0.000 0.262 121 E C 0.477 177.105 176.600 0.048 0.000 1.004 121 E CA 0.912 57.289 56.400 -0.039 0.000 0.928 121 E CB 0.630 30.196 29.700 -0.223 0.000 0.937 121 E HN 0.837 nan 8.360 nan 0.000 0.446 122 N N 0.774 119.477 118.700 0.006 0.000 3.157 122 N HA 0.205 4.945 4.740 0.000 0.000 0.291 122 N C -0.023 175.174 175.510 -0.522 0.000 1.515 122 N CA -0.810 52.239 53.050 -0.003 0.000 0.807 122 N CB 0.216 38.751 38.487 0.080 0.000 1.672 122 N HN 0.327 nan 8.380 nan 0.000 0.592 123 L N -1.360 119.622 121.223 -0.402 0.000 2.187 123 L HA -0.142 4.198 4.340 0.000 0.000 0.213 123 L C 1.512 178.113 176.870 -0.447 0.000 1.100 123 L CA 1.536 56.007 54.840 -0.616 0.000 0.765 123 L CB -0.391 41.452 42.059 -0.361 0.000 0.904 123 L HN 0.573 nan 8.230 nan 0.000 0.437 124 Y N -0.639 119.470 120.300 -0.318 0.000 2.266 124 Y HA -0.036 4.514 4.550 -0.000 0.000 0.294 124 Y C 0.853 176.687 175.900 -0.110 0.000 1.127 124 Y CA 0.170 58.158 58.100 -0.187 0.000 1.140 124 Y CB 0.169 38.574 38.460 -0.092 0.000 1.071 124 Y HN -0.000 nan 8.280 nan 0.000 0.525 125 F N 2.660 122.493 119.950 -0.195 0.000 2.351 125 F HA 0.282 4.809 4.527 -0.000 0.000 0.362 125 F C 0.849 176.507 175.800 -0.236 0.000 1.131 125 F CA -0.520 57.348 58.000 -0.220 0.000 1.187 125 F CB 0.252 39.207 39.000 -0.075 0.000 1.434 125 F HN 0.136 nan 8.300 nan 0.000 0.553 126 Q N 3.721 123.097 119.800 -0.706 0.000 2.389 126 Q HA 0.135 4.475 4.340 0.000 0.000 0.204 126 Q C 1.684 177.335 176.000 -0.581 0.000 0.944 126 Q CA 0.530 55.953 55.803 -0.633 0.000 0.908 126 Q CB 0.143 28.591 28.738 -0.483 0.000 1.002 126 Q HN 1.007 nan 8.270 nan 0.000 0.493 127 G N 0.767 108.977 108.800 -0.983 0.000 2.283 127 G HA2 -0.288 3.672 3.960 0.000 0.000 0.280 127 G HA3 -0.288 3.672 3.960 0.000 0.000 0.280 127 G C 0.761 175.490 174.900 -0.285 0.000 1.029 127 G CA 0.453 45.138 45.100 -0.691 0.000 0.840 127 G HN 0.661 nan 8.290 nan 0.000 0.505 128 G N -1.926 106.743 108.800 -0.218 0.000 2.166 128 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 128 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 128 G C 0.505 175.335 174.900 -0.116 0.000 0.986 128 G CA 0.775 45.801 45.100 -0.123 0.000 0.683 128 G HN 1.333 nan 8.290 nan 0.000 0.527 129 L N 0.282 121.438 121.223 -0.112 0.000 2.421 129 L HA 0.618 4.958 4.340 0.000 0.000 0.263 129 L C 1.408 178.189 176.870 -0.149 0.000 1.122 129 L CA -0.406 54.322 54.840 -0.187 0.000 0.804 129 L CB 0.849 42.791 42.059 -0.196 0.000 1.150 129 L HN 0.162 nan 8.230 nan 0.000 0.457 130 G N 0.765 109.227 108.800 -0.564 0.000 2.380 130 G HA2 0.436 4.396 3.960 0.000 0.000 0.262 130 G HA3 0.436 4.396 3.960 0.000 0.000 0.262 130 G C -1.027 173.742 174.900 -0.217 0.000 1.243 130 G CA -0.041 44.796 45.100 -0.438 0.000 0.865 130 G HN 0.303 nan 8.290 nan 0.000 0.513 134 L N 2.481 123.801 121.223 0.162 0.000 2.334 134 L HA 0.526 4.866 4.340 0.000 0.000 0.276 134 L C 0.133 177.059 176.870 0.093 0.000 1.014 134 L CA -1.038 53.875 54.840 0.122 0.000 0.815 134 L CB 1.845 43.972 42.059 0.113 0.000 1.268 134 L HN 0.994 nan 8.230 nan 0.000 0.428 135 D N 0.821 121.267 120.400 0.077 0.000 2.440 135 D HA 0.016 4.656 4.640 0.000 0.000 0.269 135 D C 0.577 176.904 176.300 0.045 0.000 1.249 135 D CA -0.291 53.744 54.000 0.058 0.000 1.055 135 D CB 0.653 41.484 40.800 0.053 0.000 1.104 135 D HN 0.466 nan 8.370 nan 0.000 0.561 136 E N -1.219 119.002 120.200 0.035 0.000 2.347 136 E HA -0.027 4.323 4.350 0.000 0.000 0.196 136 E C 0.269 176.883 176.600 0.024 0.000 1.008 136 E CA 0.801 57.217 56.400 0.026 0.000 0.852 136 E CB -0.010 29.703 29.700 0.021 0.000 0.783 136 E HN 0.350 nan 8.360 nan 0.000 0.505 137 D N -0.160 120.256 120.400 0.028 0.000 2.388 137 D HA 0.137 4.777 4.640 0.000 0.000 0.221 137 D C 0.221 176.539 176.300 0.031 0.000 1.133 137 D CA 0.016 54.031 54.000 0.025 0.000 0.831 137 D CB 0.393 41.207 40.800 0.024 0.000 0.962 137 D HN 0.075 nan 8.370 nan 0.000 0.502 138 L N -0.083 121.162 121.223 0.038 0.000 4.040 138 L HA -0.301 4.039 4.340 0.000 0.000 0.410 138 L C 0.173 177.077 176.870 0.057 0.000 1.187 138 L CA 0.686 55.556 54.840 0.050 0.000 0.956 138 L CB -1.553 40.533 42.059 0.045 0.000 2.022 138 L HN 0.051 nan 8.230 nan 0.000 0.897 139 R N 0.467 120.998 120.500 0.052 0.000 2.390 139 R HA 0.511 4.851 4.340 0.000 0.000 0.291 139 R C 0.406 176.745 176.300 0.065 0.000 1.070 139 R CA -0.682 55.448 56.100 0.050 0.000 1.014 139 R CB 0.987 31.312 30.300 0.042 0.000 1.007 139 R HN 0.137 nan 8.270 nan 0.000 0.466 140 I N 5.169 125.775 120.570 0.060 0.000 2.581 140 I HA -0.053 4.117 4.170 0.000 0.000 0.285 140 I C 1.525 177.687 176.117 0.074 0.000 1.129 140 I CA 0.559 61.902 61.300 0.071 0.000 1.397 140 I CB 0.307 38.333 38.000 0.043 0.000 1.399 140 I HN 0.702 nan 8.210 nan 0.000 0.537 141 I N 4.332 124.969 120.570 0.111 0.000 4.139 141 I HA 0.286 4.456 4.170 0.000 0.000 0.335 141 I C -0.235 175.997 176.117 0.193 0.000 1.327 141 I CA -0.151 61.222 61.300 0.123 0.000 1.112 141 I CB 0.511 38.579 38.000 0.113 0.000 1.058 141 I HN 0.450 nan 8.210 nan 0.000 0.396 142 Y N 2.337 122.676 120.300 0.065 0.000 2.442 142 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 142 Y C -1.521 174.432 175.900 0.087 0.000 1.100 142 Y CA -1.299 56.842 58.100 0.068 0.000 1.034 142 Y CB 1.808 40.312 38.460 0.075 0.000 1.285 142 Y HN 0.002 nan 8.280 nan 0.000 0.440 143 V N 2.750 122.152 119.914 -0.854 0.000 3.012 143 V HA 0.698 4.818 4.120 0.000 0.000 0.307 143 V C -1.273 174.331 176.094 -0.817 0.000 1.166 143 V CA -0.847 61.094 62.300 -0.599 0.000 0.974 143 V CB 1.660 33.350 31.823 -0.221 0.000 1.040 143 V HN 0.937 nan 8.190 nan 0.000 0.428 144 N N 1.245 119.717 118.700 -0.380 0.000 2.563 144 N HA 0.447 5.187 4.740 0.000 0.000 0.288 144 N C 0.841 176.314 175.510 -0.062 0.000 1.246 144 N CA -0.106 52.841 53.050 -0.172 0.000 0.946 144 N CB 1.201 39.721 38.487 0.054 0.000 1.213 144 N HN 0.505 nan 8.380 nan 0.000 0.578 145 S N -0.978 114.705 115.700 -0.028 0.000 2.374 145 S HA -0.075 4.396 4.470 0.000 0.000 0.227 145 S C 1.745 176.362 174.600 0.028 0.000 1.037 145 S CA 1.671 59.867 58.200 -0.006 0.000 1.024 145 S CB -1.103 62.095 63.200 -0.004 0.000 0.861 145 S HN 0.786 nan 8.310 nan 0.000 0.456 146 G N -0.105 108.714 108.800 0.032 0.000 2.446 146 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 146 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 146 G C 1.697 176.704 174.900 0.178 0.000 1.168 146 G CA 1.154 46.283 45.100 0.049 0.000 0.771 146 G HN 0.571 nan 8.290 nan 0.000 0.551 147 C N -0.056 119.350 119.300 0.176 0.000 2.446 147 C HA 0.157 4.617 4.460 0.000 0.000 0.277 147 C C 2.970 178.051 174.990 0.152 0.000 1.275 147 C CA 0.588 59.772 59.018 0.276 0.000 1.727 147 C CB -0.978 26.878 27.740 0.193 0.000 2.010 147 C HN 0.451 nan 8.230 nan 0.000 0.486 148 L N 0.205 121.464 121.223 0.060 0.000 2.056 148 L HA -0.127 4.213 4.340 0.000 0.000 0.207 148 L C 2.759 179.641 176.870 0.020 0.000 1.078 148 L CA 1.563 56.405 54.840 0.003 0.000 0.749 148 L CB -0.694 41.351 42.059 -0.024 0.000 0.901 148 L HN 0.299 nan 8.230 nan 0.000 0.433 149 R N -0.461 120.077 120.500 0.063 0.000 2.081 149 R HA -0.231 4.109 4.340 0.000 0.000 0.235 149 R C 2.357 178.713 176.300 0.093 0.000 1.131 149 R CA 1.667 57.807 56.100 0.067 0.000 0.960 149 R CB -0.464 29.884 30.300 0.080 0.000 0.856 149 R HN 0.337 nan 8.270 nan 0.000 0.436 150 H N -0.431 118.676 119.070 0.061 0.000 2.321 150 H HA -0.084 4.472 4.556 0.000 0.000 0.300 150 H C 1.602 176.884 175.328 -0.078 0.000 1.087 150 H CA 2.376 58.448 56.048 0.039 0.000 1.319 150 H CB -0.028 29.796 29.762 0.103 0.000 1.379 150 H HN 0.143 nan 8.280 nan 0.000 0.501 151 V N -1.684 118.133 119.914 -0.161 0.000 3.623 151 V HA 0.178 4.298 4.120 0.000 0.000 0.271 151 V C 0.627 176.581 176.094 -0.233 0.000 1.248 151 V CA 0.629 62.692 62.300 -0.395 0.000 1.156 151 V CB -0.656 30.823 31.823 -0.572 0.000 0.870 151 V HN 0.471 nan 8.190 nan 0.000 0.453 152 R N 0.330 120.755 120.500 -0.124 0.000 3.267 152 R HA -0.115 4.225 4.340 0.000 0.000 0.254 152 R C -0.369 175.884 176.300 -0.079 0.000 0.993 152 R CA 0.490 56.543 56.100 -0.078 0.000 0.670 152 R CB -1.216 29.044 30.300 -0.066 0.000 1.125 152 R HN 0.562 nan 8.270 nan 0.000 0.434 153 R N -0.086 120.366 120.500 -0.081 0.000 2.808 153 R HA 0.401 4.741 4.340 0.000 0.000 0.272 153 R C 0.235 176.502 176.300 -0.055 0.000 0.995 153 R CA -0.537 55.520 56.100 -0.073 0.000 0.917 153 R CB 1.816 32.057 30.300 -0.098 0.000 1.217 153 R HN 0.269 nan 8.270 nan 0.000 0.471 154 S N -0.142 115.530 115.700 -0.046 0.000 2.652 154 S HA 0.289 4.759 4.470 0.000 0.000 0.270 154 S C 1.170 175.742 174.600 -0.046 0.000 1.243 154 S CA -0.625 57.551 58.200 -0.040 0.000 0.999 154 S CB 2.003 65.185 63.200 -0.030 0.000 0.973 154 S HN 0.679 nan 8.310 nan 0.000 0.544 155 R N 0.384 120.855 120.500 -0.047 0.000 2.096 155 R HA -0.146 4.194 4.340 0.000 0.000 0.240 155 R C 0.976 177.252 176.300 -0.041 0.000 1.139 155 R CA 2.236 58.303 56.100 -0.055 0.000 0.952 155 R CB -0.591 29.676 30.300 -0.056 0.000 0.854 155 R HN 0.757 nan 8.270 nan 0.000 0.436 156 D N 0.074 120.456 120.400 -0.030 0.000 2.264 156 D HA -0.126 4.514 4.640 0.000 0.000 0.208 156 D C 1.409 177.696 176.300 -0.022 0.000 0.966 156 D CA 0.966 54.953 54.000 -0.021 0.000 0.864 156 D CB -0.048 40.743 40.800 -0.015 0.000 0.933 156 D HN 0.464 nan 8.370 nan 0.000 0.499 157 E N -0.268 119.915 120.200 -0.029 0.000 2.208 157 E HA -0.011 4.339 4.350 0.000 0.000 0.193 157 E C 1.877 178.458 176.600 -0.033 0.000 0.988 157 E CA 0.448 56.829 56.400 -0.030 0.000 0.828 157 E CB 0.281 29.958 29.700 -0.038 0.000 0.763 157 E HN 0.300 nan 8.360 nan 0.000 0.478 158 L N -0.157 121.044 121.223 -0.037 0.000 2.547 158 L HA 0.134 4.474 4.340 0.000 0.000 0.218 158 L C 0.536 177.395 176.870 -0.019 0.000 1.048 158 L CA -0.439 54.379 54.840 -0.036 0.000 0.859 158 L CB 0.206 42.233 42.059 -0.053 0.000 1.128 158 L HN 0.103 nan 8.230 nan 0.000 0.483 159 L N 1.640 122.851 121.223 -0.019 0.000 2.559 159 L HA 0.189 4.529 4.340 0.000 0.000 0.274 159 L C 1.201 178.075 176.870 0.007 0.000 1.205 159 L CA 1.461 56.299 54.840 -0.004 0.000 0.907 159 L CB 0.135 42.190 42.059 -0.007 0.000 1.153 159 L HN 0.409 nan 8.230 nan 0.000 0.490 160 G N 3.338 112.149 108.800 0.020 0.000 2.199 160 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 160 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 160 G C 0.570 175.482 174.900 0.020 0.000 0.982 160 G CA 0.105 45.218 45.100 0.022 0.000 0.632 160 G HN 0.574 nan 8.290 nan 0.000 0.529 161 R N 0.374 120.884 120.500 0.016 0.000 2.459 161 R HA 0.514 4.854 4.340 0.000 0.000 0.281 161 R C 0.511 176.824 176.300 0.023 0.000 1.050 161 R CA -0.590 55.519 56.100 0.014 0.000 1.055 161 R CB 1.279 31.582 30.300 0.005 0.000 1.045 161 R HN 0.134 nan 8.270 nan 0.000 0.495 162 V N 2.822 122.750 119.914 0.023 0.000 2.599 162 V HA -0.089 4.031 4.120 0.000 0.000 0.300 162 V C 1.933 178.048 176.094 0.035 0.000 1.034 162 V CA 0.302 62.621 62.300 0.031 0.000 1.115 162 V CB 1.306 33.144 31.823 0.026 0.000 0.934 162 V HN 0.670 nan 8.190 nan 0.000 0.485 163 V N 4.814 124.759 119.914 0.051 0.000 2.407 163 V HA -0.201 3.919 4.120 0.000 0.000 0.248 163 V C 2.383 178.509 176.094 0.053 0.000 1.055 163 V CA 2.822 65.159 62.300 0.060 0.000 1.049 163 V CB -0.257 31.634 31.823 0.112 0.000 0.662 163 V HN 1.195 nan 8.190 nan 0.000 0.455 164 T N -3.143 111.443 114.554 0.054 0.000 3.035 164 T HA -0.082 4.268 4.350 0.000 0.000 0.268 164 T C 1.559 176.278 174.700 0.032 0.000 1.109 164 T CA 1.386 63.514 62.100 0.046 0.000 1.119 164 T CB -0.279 68.613 68.868 0.041 0.000 0.900 164 T HN 0.676 nan 8.240 nan 0.000 0.503 165 E N 0.994 121.209 120.200 0.025 0.000 2.086 165 E HA -0.016 4.334 4.350 0.000 0.000 0.190 165 E C 2.479 179.086 176.600 0.012 0.000 0.975 165 E CA 1.263 57.673 56.400 0.017 0.000 0.813 165 E CB -0.028 29.680 29.700 0.014 0.000 0.768 165 E HN 0.595 nan 8.360 nan 0.000 0.457 166 V N -1.229 118.689 119.914 0.008 0.000 2.878 166 V HA 0.090 4.210 4.120 0.000 0.000 0.250 166 V C 1.272 177.360 176.094 -0.011 0.000 1.075 166 V CA 0.616 62.912 62.300 -0.007 0.000 1.096 166 V CB -0.175 31.635 31.823 -0.022 0.000 0.724 166 V HN 0.050 nan 8.190 nan 0.000 0.467 167 L N 1.998 123.225 121.223 0.007 0.000 2.784 167 L HA 0.400 4.740 4.340 0.000 0.000 0.241 167 L C -1.565 175.362 176.870 0.095 0.000 1.352 167 L CA -1.154 53.716 54.840 0.050 0.000 0.911 167 L CB 1.271 43.318 42.059 -0.021 0.000 1.227 167 L HN 0.103 nan 8.230 nan 0.000 0.501 168 P HA -0.127 nan 4.420 nan 0.000 0.223 168 P C 0.836 178.155 177.300 0.033 0.000 1.151 168 P CA 1.027 64.154 63.100 0.045 0.000 0.787 168 P CB 0.495 32.213 31.700 0.030 0.000 0.788 169 E N -0.033 120.191 120.200 0.040 0.000 2.267 169 E HA -0.132 4.218 4.350 0.000 0.000 0.197 169 E C 2.020 178.576 176.600 -0.073 0.000 0.998 169 E CA 1.910 58.276 56.400 -0.056 0.000 0.830 169 E CB -1.226 28.357 29.700 -0.196 0.000 0.751 169 E HN 0.444 nan 8.360 nan 0.000 0.491 170 T N -1.719 112.832 114.554 -0.006 0.000 2.951 170 T HA -0.122 4.228 4.350 0.000 0.000 0.268 170 T C 1.199 175.914 174.700 0.026 0.000 1.073 170 T CA 0.116 62.213 62.100 -0.006 0.000 1.134 170 T CB -0.024 68.872 68.868 0.047 0.000 0.884 170 T HN -0.036 nan 8.240 nan 0.000 0.479 171 Q N 1.786 121.602 119.800 0.026 0.000 2.247 171 Q HA 0.256 4.596 4.340 0.000 0.000 0.288 171 Q C 1.323 177.322 176.000 -0.002 0.000 1.079 171 Q CA 1.233 57.047 55.803 0.017 0.000 0.932 171 Q CB 0.083 28.832 28.738 0.017 0.000 1.133 171 Q HN 0.777 nan 8.270 nan 0.000 0.377 172 G N 3.119 111.915 108.800 -0.005 0.000 2.162 172 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 172 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 172 G C 0.170 175.065 174.900 -0.008 0.000 0.976 172 G CA 0.634 45.730 45.100 -0.008 0.000 0.655 172 G HN 0.889 nan 8.290 nan 0.000 0.533 173 S N -0.748 114.936 115.700 -0.025 0.000 2.738 173 S HA 0.615 5.085 4.470 0.000 0.000 0.284 173 S C 1.348 175.916 174.600 -0.053 0.000 1.146 173 S CA 0.204 58.388 58.200 -0.026 0.000 0.997 173 S CB 0.795 63.946 63.200 -0.082 0.000 1.081 173 S HN 1.378 nan 8.310 nan 0.000 0.553 174 Y N -0.254 120.077 120.300 0.052 0.000 2.298 174 Y HA -0.097 4.453 4.550 -0.000 0.000 0.287 174 Y C 1.738 177.683 175.900 0.075 0.000 1.164 174 Y CA 1.319 59.448 58.100 0.048 0.000 1.229 174 Y CB -0.683 37.803 38.460 0.043 0.000 0.977 174 Y HN 0.614 nan 8.280 nan 0.000 0.538 175 F N 1.623 120.831 119.950 -1.237 0.000 2.234 175 F HA -0.031 4.496 4.527 -0.000 0.000 0.296 175 F C 2.267 177.866 175.800 -0.335 0.000 1.089 175 F CA 1.586 59.062 58.000 -0.875 0.000 1.343 175 F CB -0.465 38.016 39.000 -0.865 0.000 1.040 175 F HN 0.199 nan 8.300 nan 0.000 0.498 176 D N 0.663 120.951 120.400 -0.187 0.000 2.084 176 D HA -0.195 4.445 4.640 0.000 0.000 0.194 176 D C 2.216 178.419 176.300 -0.162 0.000 0.990 176 D CA 1.600 55.523 54.000 -0.128 0.000 0.826 176 D CB -0.424 40.350 40.800 -0.044 0.000 0.971 176 D HN 0.312 nan 8.370 nan 0.000 0.453 177 A N 0.476 123.223 122.820 -0.122 0.000 1.902 177 A HA -0.131 4.189 4.320 0.000 0.000 0.217 177 A C 2.369 179.886 177.584 -0.112 0.000 1.181 177 A CA 1.458 53.446 52.037 -0.082 0.000 0.623 177 A CB -0.946 18.039 19.000 -0.024 0.000 0.818 177 A HN 0.372 nan 8.150 nan 0.000 0.443 178 L N -0.367 120.759 121.223 -0.161 0.000 2.012 178 L HA -0.202 4.138 4.340 0.000 0.000 0.210 178 L C 2.598 179.332 176.870 -0.228 0.000 1.073 178 L CA 2.224 56.962 54.840 -0.169 0.000 0.748 178 L CB -0.714 41.236 42.059 -0.181 0.000 0.891 178 L HN 0.492 nan 8.230 nan 0.000 0.431 179 C N -0.695 118.384 119.300 -0.367 0.000 2.429 179 C HA -0.133 4.327 4.460 0.000 0.000 0.277 179 C C 2.800 177.694 174.990 -0.160 0.000 1.262 179 C CA 0.769 59.602 59.018 -0.308 0.000 1.733 179 C CB -0.998 26.499 27.740 -0.406 0.000 2.010 179 C HN 0.488 nan 8.230 nan 0.000 0.483 180 R N 0.771 121.191 120.500 -0.133 0.000 2.091 180 R HA -0.143 4.197 4.340 0.000 0.000 0.238 180 R C 2.272 178.536 176.300 -0.061 0.000 1.136 180 R CA 1.306 57.359 56.100 -0.077 0.000 0.959 180 R CB -0.277 29.986 30.300 -0.061 0.000 0.856 180 R HN 0.586 nan 8.270 nan 0.000 0.437 181 K N 0.191 120.552 120.400 -0.066 0.000 2.097 181 K HA -0.104 4.216 4.320 0.000 0.000 0.206 181 K C 2.055 178.631 176.600 -0.040 0.000 1.049 181 K CA 1.246 57.506 56.287 -0.045 0.000 0.933 181 K CB -0.012 32.463 32.500 -0.040 0.000 0.717 181 K HN 0.018 nan 8.250 nan 0.000 0.442 182 V N 1.818 121.700 119.914 -0.054 0.000 2.307 182 V HA -0.239 3.881 4.120 0.000 0.000 0.245 182 V C 2.204 178.282 176.094 -0.027 0.000 1.045 182 V CA 1.550 63.827 62.300 -0.039 0.000 1.024 182 V CB -0.378 31.416 31.823 -0.048 0.000 0.651 182 V HN 0.283 nan 8.190 nan 0.000 0.449 183 L N 0.129 121.332 121.223 -0.034 0.000 2.083 183 L HA -0.138 4.202 4.340 0.000 0.000 0.209 183 L C 2.625 179.486 176.870 -0.015 0.000 1.083 183 L CA 1.614 56.442 54.840 -0.021 0.000 0.752 183 L CB -0.730 41.315 42.059 -0.024 0.000 0.899 183 L HN 0.368 nan 8.230 nan 0.000 0.433 184 A N -0.527 122.282 122.820 -0.019 0.000 2.016 184 A HA -0.110 4.210 4.320 0.000 0.000 0.217 184 A C 2.261 179.839 177.584 -0.009 0.000 1.162 184 A CA 1.772 53.801 52.037 -0.014 0.000 0.662 184 A CB -0.449 18.542 19.000 -0.015 0.000 0.812 184 A HN 0.506 nan 8.150 nan 0.000 0.450 185 T N -6.356 108.192 114.554 -0.010 0.000 2.955 185 T HA 0.408 4.758 4.350 0.000 0.000 0.251 185 T C 1.522 176.220 174.700 -0.002 0.000 1.002 185 T CA 1.143 63.240 62.100 -0.006 0.000 0.970 185 T CB 0.143 69.007 68.868 -0.006 0.000 1.091 185 T HN 1.605 nan 8.240 nan 0.000 0.495 186 G N 2.326 111.124 108.800 -0.002 0.000 2.189 186 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 186 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 186 G C 0.098 175.002 174.900 0.007 0.000 0.975 186 G CA 0.101 45.203 45.100 0.003 0.000 0.644 186 G HN 0.664 nan 8.290 nan 0.000 0.537 187 R N 0.638 121.140 120.500 0.003 0.000 2.486 187 R HA 0.512 4.852 4.340 0.000 0.000 0.286 187 R C 0.419 176.723 176.300 0.006 0.000 0.999 187 R CA -1.079 55.025 56.100 0.008 0.000 0.993 187 R CB 0.710 31.013 30.300 0.006 0.000 1.084 187 R HN 0.557 nan 8.270 nan 0.000 0.487 188 E N 2.002 122.211 120.200 0.016 0.000 2.452 188 E HA -0.065 4.285 4.350 0.000 0.000 0.261 188 E C -0.623 175.978 176.600 0.003 0.000 0.987 188 E CA 0.268 56.678 56.400 0.017 0.000 0.926 188 E CB 0.593 30.314 29.700 0.035 0.000 0.934 188 E HN 0.178 nan 8.360 nan 0.000 0.452 189 Q N 2.829 122.622 119.800 -0.012 0.000 2.394 189 Q HA 0.354 4.694 4.340 0.000 0.000 0.273 189 Q C -1.129 174.857 176.000 -0.023 0.000 1.089 189 Q CA -0.683 55.110 55.803 -0.017 0.000 0.812 189 Q CB 2.223 30.944 28.738 -0.029 0.000 1.353 189 Q HN 0.610 nan 8.270 nan 0.000 0.438 190 Q N 0.231 120.024 119.800 -0.012 0.000 2.377 190 Q HA 0.669 5.009 4.340 0.000 0.000 0.279 190 Q C -1.647 174.353 176.000 0.001 0.000 1.049 190 Q CA -0.255 55.539 55.803 -0.015 0.000 0.825 190 Q CB 2.716 31.445 28.738 -0.016 0.000 1.401 190 Q HN 0.662 nan 8.270 nan 0.000 0.404 191 T N 1.652 116.207 114.554 0.003 0.000 2.932 191 T HA 0.545 4.895 4.350 0.000 0.000 0.318 191 T C -1.803 172.866 174.700 -0.052 0.000 1.265 191 T CA -0.521 61.574 62.100 -0.009 0.000 1.036 191 T CB 1.206 70.092 68.868 0.030 0.000 1.209 191 T HN 0.578 nan 8.240 nan 0.000 0.484 192 R N 2.117 122.572 120.500 -0.076 0.000 2.387 192 R HA 0.765 5.105 4.340 0.000 0.000 0.314 192 R C -0.643 175.560 176.300 -0.162 0.000 0.958 192 R CA -0.723 55.319 56.100 -0.097 0.000 0.846 192 R CB 1.667 31.934 30.300 -0.054 0.000 1.147 192 R HN 0.555 nan 8.270 nan 0.000 0.447 193 V N -1.757 118.020 119.914 -0.229 0.000 3.232 193 V HA 0.429 4.549 4.120 0.000 0.000 0.303 193 V C -1.009 174.956 176.094 -0.215 0.000 1.311 193 V CA -1.249 60.870 62.300 -0.301 0.000 1.061 193 V CB 2.157 33.560 31.823 -0.700 0.000 1.085 193 V HN 0.542 nan 8.190 nan 0.000 0.447 194 D N 1.575 121.875 120.400 -0.168 0.000 2.389 194 D HA 0.372 5.012 4.640 0.000 0.000 0.247 194 D C 0.291 176.531 176.300 -0.100 0.000 1.128 194 D CA 0.798 54.740 54.000 -0.097 0.000 0.884 194 D CB 1.592 42.353 40.800 -0.064 0.000 1.194 194 D HN 1.022 nan 8.370 nan 0.000 0.441 195 S N 3.064 118.741 115.700 -0.039 0.000 2.564 195 S HA 0.102 4.572 4.470 0.000 0.000 0.278 195 S C 1.573 176.162 174.600 -0.019 0.000 1.333 195 S CA -0.562 57.647 58.200 0.014 0.000 1.048 195 S CB 0.421 63.684 63.200 0.104 0.000 0.900 195 S HN 0.507 nan 8.310 nan 0.000 0.505 196 L N 3.775 124.976 121.223 -0.037 0.000 2.072 196 L HA -0.017 4.323 4.340 0.000 0.000 0.205 196 L C 1.479 178.084 176.870 -0.442 0.000 1.079 196 L CA 1.216 55.899 54.840 -0.261 0.000 0.752 196 L CB -0.423 41.380 42.059 -0.427 0.000 0.906 196 L HN 0.763 nan 8.230 nan 0.000 0.436 197 Y N -1.891 118.333 120.300 -0.127 0.000 2.517 197 Y HA 0.084 4.635 4.550 0.000 0.000 0.281 197 Y C 1.468 177.193 175.900 -0.291 0.000 1.125 197 Y CA 0.189 58.131 58.100 -0.263 0.000 1.283 197 Y CB 0.430 38.632 38.460 -0.430 0.000 1.042 197 Y HN -0.060 nan 8.280 nan 0.000 0.547 198 S N 0.705 116.336 115.700 -0.113 0.000 2.204 198 S HA 0.361 4.831 4.470 0.000 0.000 0.147 198 S C -2.864 171.723 174.600 -0.022 0.000 1.711 198 S CA -1.460 56.700 58.200 -0.067 0.000 1.274 198 S CB -0.134 63.038 63.200 -0.046 0.000 1.257 198 S HN -0.168 nan 8.310 nan 0.000 0.404 199 P HA 0.381 nan 4.420 nan 0.000 0.261 199 P C 0.532 177.823 177.300 -0.016 0.000 1.183 199 P CA 1.286 64.366 63.100 -0.034 0.000 0.761 199 P CB 0.276 31.949 31.700 -0.044 0.000 0.785 203 I N 0.628 121.191 120.570 -0.012 0.000 2.828 203 I HA 0.814 4.984 4.170 0.000 0.000 0.302 203 I C -0.620 175.489 176.117 -0.013 0.000 1.101 203 I CA -1.057 60.256 61.300 0.021 0.000 1.031 203 I CB 2.394 40.424 38.000 0.050 0.000 1.231 203 I HN 0.773 nan 8.210 nan 0.000 0.427 204 E N 3.755 123.969 120.200 0.024 0.000 2.133 204 E HA 0.576 4.926 4.350 0.000 0.000 0.274 204 E C -1.702 174.915 176.600 0.029 0.000 0.930 204 E CA -0.708 55.694 56.400 0.005 0.000 0.770 204 E CB 2.107 31.809 29.700 0.004 0.000 1.104 204 E HN 0.590 nan 8.360 nan 0.000 0.403 205 V N 3.820 123.749 119.914 0.025 0.000 2.495 205 V HA 0.413 4.533 4.120 0.000 0.000 0.298 205 V C -0.247 175.818 176.094 -0.049 0.000 1.031 205 V CA -0.603 61.736 62.300 0.066 0.000 0.871 205 V CB 1.952 33.935 31.823 0.265 0.000 0.988 205 V HN 0.722 nan 8.190 nan 0.000 0.432 206 T N 3.736 118.142 114.554 -0.247 0.000 2.848 206 T HA 0.790 5.140 4.350 0.000 0.000 0.285 206 T C -0.357 174.194 174.700 -0.249 0.000 0.995 206 T CA -0.388 61.523 62.100 -0.314 0.000 0.970 206 T CB 1.763 70.278 68.868 -0.589 0.000 0.976 206 T HN 0.965 nan 8.240 nan 0.000 0.441 207 A N 1.965 124.718 122.820 -0.111 0.000 2.371 207 A HA 1.001 5.321 4.320 0.000 0.000 0.311 207 A C -0.699 176.877 177.584 -0.013 0.000 1.068 207 A CA -0.750 51.252 52.037 -0.058 0.000 0.744 207 A CB 1.354 20.288 19.000 -0.110 0.000 1.239 207 A HN 1.232 nan 8.150 nan 0.000 0.435 208 A N 0.558 123.399 122.820 0.035 0.000 2.610 208 A HA 0.869 5.189 4.320 0.000 0.000 0.291 208 A C -0.301 177.319 177.584 0.060 0.000 1.086 208 A CA -0.010 52.057 52.037 0.051 0.000 0.677 208 A CB 0.799 19.853 19.000 0.090 0.000 1.278 208 A HN 2.441 nan 8.150 nan 0.000 0.414 209 A N 0.582 123.430 122.820 0.047 0.000 2.331 209 A HA 0.629 4.949 4.320 0.000 0.000 0.283 209 A C -0.709 176.909 177.584 0.055 0.000 1.142 209 A CA -0.001 52.063 52.037 0.045 0.000 0.812 209 A CB 0.311 19.328 19.000 0.029 0.000 1.074 209 A HN 0.767 nan 8.150 nan 0.000 0.497 210 D N 1.246 121.680 120.400 0.056 0.000 2.386 210 D HA 0.329 4.969 4.640 0.000 0.000 0.247 210 D C 0.205 176.525 176.300 0.032 0.000 1.336 210 D CA 0.790 54.819 54.000 0.047 0.000 0.976 210 D CB 0.615 41.452 40.800 0.061 0.000 1.257 210 D HN 1.251 nan 8.370 nan 0.000 0.570 211 S N 2.420 118.134 115.700 0.022 0.000 3.682 211 S HA -0.130 4.340 4.470 0.000 0.000 0.354 211 S C 1.281 175.892 174.600 0.019 0.000 1.034 211 S CA 1.776 59.985 58.200 0.015 0.000 1.084 211 S CB -2.128 61.076 63.200 0.007 0.000 0.903 211 S HN 1.849 nan 8.310 nan 0.000 0.470 212 G N -1.127 107.686 108.800 0.022 0.000 2.217 212 G HA2 0.166 4.126 3.960 0.000 0.000 0.246 212 G HA3 0.166 4.126 3.960 0.000 0.000 0.246 212 G C 0.475 175.394 174.900 0.030 0.000 0.990 212 G CA 0.745 45.858 45.100 0.022 0.000 0.627 212 G HN 2.255 nan 8.290 nan 0.000 0.522 213 A N -0.367 122.476 122.820 0.038 0.000 2.269 213 A HA 0.869 5.189 4.320 0.000 0.000 0.319 213 A C -0.380 177.239 177.584 0.059 0.000 1.110 213 A CA -0.310 51.760 52.037 0.053 0.000 0.847 213 A CB 1.418 20.456 19.000 0.063 0.000 1.161 213 A HN 1.392 nan 8.150 nan 0.000 0.497 214 L N 1.883 123.150 121.223 0.072 0.000 2.316 214 L HA 0.592 4.932 4.340 0.000 0.000 0.280 214 L C -1.014 175.926 176.870 0.117 0.000 1.006 214 L CA -0.416 54.465 54.840 0.069 0.000 0.836 214 L CB 0.978 43.062 42.059 0.042 0.000 1.221 214 L HN 0.322 nan 8.230 nan 0.000 0.418 215 V N 6.181 126.178 119.914 0.139 0.000 2.370 215 V HA 0.566 4.686 4.120 0.000 0.000 0.283 215 V C -0.088 176.132 176.094 0.210 0.000 1.023 215 V CA -0.605 61.830 62.300 0.225 0.000 0.857 215 V CB 1.672 33.657 31.823 0.268 0.000 0.985 215 V HN 0.525 nan 8.190 nan 0.000 0.443 216 V N 5.552 125.601 119.914 0.225 0.000 2.628 216 V HA 0.643 4.763 4.120 0.000 0.000 0.306 216 V C -0.327 175.773 176.094 0.010 0.000 1.045 216 V CA -0.548 61.836 62.300 0.140 0.000 0.905 216 V CB 1.809 33.805 31.823 0.289 0.000 0.997 216 V HN 1.049 nan 8.190 nan 0.000 0.436 217 H N 2.606 121.525 119.070 -0.252 0.000 2.946 217 H HA 0.742 5.298 4.556 0.000 0.000 0.365 217 H C -1.625 173.615 175.328 -0.147 0.000 1.197 217 H CA -0.967 54.736 56.048 -0.575 0.000 1.131 217 H CB 2.248 31.028 29.762 -1.636 0.000 1.849 217 H HN 0.553 nan 8.280 nan 0.000 0.555 218 F N -0.306 119.537 119.950 -0.179 0.000 2.613 218 F HA 0.754 5.281 4.527 0.000 0.000 0.314 218 F C -1.008 174.740 175.800 -0.086 0.000 1.075 218 F CA -1.212 56.705 58.000 -0.138 0.000 0.945 218 F CB 2.236 41.146 39.000 -0.151 0.000 1.310 218 F HN 0.656 nan 8.300 nan 0.000 0.467 219 R N 1.514 122.040 120.500 0.044 0.000 2.574 219 R HA 0.267 4.607 4.340 0.000 0.000 0.288 219 R C -1.811 174.536 176.300 0.078 0.000 1.004 219 R CA -0.677 55.413 56.100 -0.017 0.000 0.895 219 R CB 1.542 31.840 30.300 -0.003 0.000 1.191 219 R HN 0.858 nan 8.270 nan 0.000 0.444 220 D N 3.989 124.430 120.400 0.068 0.000 2.338 220 D HA 0.065 4.705 4.640 0.000 0.000 0.255 220 D C 0.498 176.827 176.300 0.048 0.000 1.237 220 D CA -0.049 54.002 54.000 0.086 0.000 0.883 220 D CB 1.471 42.325 40.800 0.091 0.000 1.087 220 D HN 0.366 nan 8.370 nan 0.000 0.485 221 V N 1.398 121.337 119.914 0.041 0.000 3.121 221 V HA 0.152 4.272 4.120 0.000 0.000 0.344 221 V C 1.523 177.629 176.094 0.020 0.000 1.390 221 V CA -0.227 62.088 62.300 0.024 0.000 1.177 221 V CB -0.116 31.717 31.823 0.016 0.000 1.163 221 V HN 0.375 nan 8.190 nan 0.000 0.484 222 T N 1.836 116.406 114.554 0.026 0.000 2.684 222 T HA -0.112 4.238 4.350 0.000 0.000 0.267 222 T C 1.988 176.698 174.700 0.016 0.000 1.036 222 T CA 2.245 64.358 62.100 0.021 0.000 1.148 222 T CB -0.280 68.606 68.868 0.029 0.000 0.863 222 T HN 0.809 nan 8.240 nan 0.000 0.436 223 A N 1.146 123.977 122.820 0.018 0.000 2.248 223 A HA 0.048 4.368 4.320 0.000 0.000 0.210 223 A C 1.077 178.668 177.584 0.012 0.000 1.174 223 A CA 0.586 52.632 52.037 0.015 0.000 0.750 223 A CB -0.262 18.748 19.000 0.016 0.000 0.780 223 A HN 0.537 nan 8.150 nan 0.000 0.478 224 E N 0.000 120.207 120.200 0.011 0.000 2.725 224 E HA 0.000 4.350 4.350 0.000 0.000 0.291 224 E CA 0.000 56.405 56.400 0.009 0.000 0.976 224 E CB 0.000 29.706 29.700 0.009 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440