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 2vrf_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPVRRVRV VKQEAGGLGI SIKGGRENRM PILISKIFPG DATA SEQUENCE LAADQSRALR LGDAILSVNG TDLRQATHDQ AVQALKRAGK EVLLEVKFIR DATA SEQUENCE EVNTVV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.619 174.600 0.031 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 nan 63.200 nan 0.000 0.593 113 V N 2.006 121.937 119.914 0.029 0.000 2.686 113 V HA 0.421 4.541 4.120 0.001 0.000 0.295 113 V C 0.692 176.801 176.094 0.024 0.000 1.055 113 V CA -0.204 62.113 62.300 0.028 0.000 1.050 113 V CB 0.391 32.226 31.823 0.020 0.000 0.984 113 V HN 0.441 nan 8.190 nan 0.000 0.482 114 R N 4.107 124.623 120.500 0.026 0.000 2.599 114 R HA 0.622 4.963 4.340 0.001 0.000 0.295 114 R C -0.848 175.462 176.300 0.017 0.000 0.963 114 R CA -0.866 55.245 56.100 0.020 0.000 0.883 114 R CB 2.178 32.490 30.300 0.021 0.000 1.171 114 R HN 0.577 nan 8.270 nan 0.000 0.450 115 R N 1.876 122.383 120.500 0.012 0.000 2.265 115 R HA 0.399 4.739 4.340 0.001 0.000 0.328 115 R C -0.841 175.465 176.300 0.009 0.000 0.969 115 R CA -0.637 55.470 56.100 0.011 0.000 0.832 115 R CB 1.833 32.138 30.300 0.008 0.000 1.139 115 R HN 0.259 nan 8.270 nan 0.000 0.457 116 V N 3.995 123.916 119.914 0.011 0.000 2.487 116 V HA 0.378 4.498 4.120 0.001 0.000 0.298 116 V C 0.072 176.171 176.094 0.010 0.000 1.028 116 V CA -0.892 61.414 62.300 0.010 0.000 0.860 116 V CB 1.947 33.778 31.823 0.013 0.000 0.991 116 V HN 0.640 nan 8.190 nan 0.000 0.427 117 R N 3.676 124.181 120.500 0.008 0.000 2.297 117 R HA 0.726 5.066 4.340 0.001 0.000 0.308 117 R C -1.606 174.700 176.300 0.010 0.000 1.029 117 R CA -0.245 55.860 56.100 0.008 0.000 0.929 117 R CB 1.531 31.835 30.300 0.006 0.000 1.046 117 R HN 0.525 nan 8.270 nan 0.000 0.461 118 V N 5.043 124.964 119.914 0.011 0.000 2.588 118 V HA 0.356 4.477 4.120 0.001 0.000 0.304 118 V C -0.549 175.552 176.094 0.012 0.000 1.042 118 V CA -0.859 61.450 62.300 0.014 0.000 0.877 118 V CB 2.036 33.870 31.823 0.018 0.000 0.996 118 V HN 0.530 nan 8.190 nan 0.000 0.425 119 V N 4.709 124.630 119.914 0.012 0.000 2.384 119 V HA 0.401 4.521 4.120 0.001 0.000 0.287 119 V C 0.242 176.343 176.094 0.012 0.000 1.020 119 V CA -0.986 61.320 62.300 0.010 0.000 0.850 119 V CB 1.415 33.243 31.823 0.008 0.000 0.987 119 V HN 0.824 nan 8.190 nan 0.000 0.436 120 K N 2.594 123.000 120.400 0.010 0.000 2.258 120 K HA 0.314 4.635 4.320 0.001 0.000 0.264 120 K C 0.031 176.635 176.600 0.007 0.000 1.007 120 K CA -0.610 55.683 56.287 0.010 0.000 0.941 120 K CB 0.546 33.051 32.500 0.007 0.000 0.966 120 K HN 0.507 nan 8.250 nan 0.000 0.480 121 Q N 1.529 121.332 119.800 0.005 0.000 2.432 121 Q HA -0.087 4.253 4.340 0.001 0.000 0.264 121 Q C 0.821 176.821 176.000 -0.000 0.000 1.035 121 Q CA 0.713 56.517 55.803 0.002 0.000 0.908 121 Q CB 0.909 29.647 28.738 -0.001 0.000 1.280 121 Q HN 0.626 nan 8.270 nan 0.000 0.455 122 E N 1.066 121.266 120.200 -0.001 0.000 2.153 122 E HA -0.074 4.277 4.350 0.001 0.000 0.194 122 E C -0.491 176.106 176.600 -0.004 0.000 0.988 122 E CA 0.960 57.359 56.400 -0.002 0.000 0.811 122 E CB 0.113 29.812 29.700 -0.002 0.000 0.746 122 E HN 0.539 nan 8.360 nan 0.000 0.466 123 A N 0.470 123.287 122.820 -0.006 0.000 3.047 123 A HA 0.633 4.954 4.320 0.001 0.000 0.337 123 A C -0.021 177.556 177.584 -0.012 0.000 1.143 123 A CA 0.119 52.151 52.037 -0.009 0.000 0.905 123 A CB 0.493 19.488 19.000 -0.009 0.000 1.088 123 A HN 0.273 nan 8.150 nan 0.000 0.488 124 G N -0.793 108.001 108.800 -0.011 0.000 2.342 124 G HA2 0.615 4.576 3.960 0.001 0.000 0.297 124 G HA3 0.615 4.576 3.960 0.001 0.000 0.297 124 G C -0.212 174.683 174.900 -0.007 0.000 1.313 124 G CA 0.275 45.367 45.100 -0.014 0.000 0.830 124 G HN 1.089 nan 8.290 nan 0.000 0.506 125 G N -1.758 107.039 108.800 -0.005 0.000 3.211 125 G HA2 0.532 4.492 3.960 0.001 0.000 0.167 125 G HA3 0.532 4.492 3.960 0.001 0.000 0.167 125 G C 0.641 175.553 174.900 0.021 0.000 1.212 125 G CA -0.438 44.666 45.100 0.006 0.000 0.928 125 G HN 0.671 nan 8.290 nan 0.000 0.607 126 L N 0.435 121.679 121.223 0.036 0.000 2.375 126 L HA 0.231 4.571 4.340 0.001 0.000 0.215 126 L C 1.881 178.801 176.870 0.083 0.000 1.108 126 L CA 0.866 55.736 54.840 0.050 0.000 0.830 126 L CB -0.097 41.989 42.059 0.045 0.000 0.959 126 L HN 0.909 nan 8.230 nan 0.000 0.457 127 G N 1.831 110.701 108.800 0.116 0.000 2.225 127 G HA2 -0.264 3.696 3.960 0.001 0.000 0.264 127 G HA3 -0.264 3.696 3.960 0.001 0.000 0.264 127 G C 0.013 175.120 174.900 0.345 0.000 1.060 127 G CA 0.586 45.817 45.100 0.220 0.000 0.833 127 G HN 0.473 nan 8.290 nan 0.000 0.498 128 I N -3.840 116.910 120.570 0.300 0.000 3.074 128 I HA 0.886 5.056 4.170 0.001 0.000 0.310 128 I C -0.136 176.142 176.117 0.269 0.000 1.153 128 I CA -1.302 60.120 61.300 0.203 0.000 0.993 128 I CB 2.097 40.144 38.000 0.078 0.000 1.237 128 I HN -0.005 nan 8.210 nan 0.000 0.443 129 S N 3.185 118.973 115.700 0.147 0.000 2.593 129 S HA 0.797 5.268 4.470 0.001 0.000 0.297 129 S C -0.342 174.303 174.600 0.075 0.000 1.112 129 S CA -0.678 57.610 58.200 0.146 0.000 1.043 129 S CB 1.748 65.032 63.200 0.141 0.000 1.054 129 S HN 0.647 nan 8.310 nan 0.000 0.516 130 I N -0.263 120.365 120.570 0.096 0.000 2.785 130 I HA 0.789 4.959 4.170 0.001 0.000 0.302 130 I C -0.841 175.389 176.117 0.188 0.000 1.069 130 I CA -1.070 60.283 61.300 0.088 0.000 1.045 130 I CB 2.046 40.063 38.000 0.028 0.000 1.236 130 I HN 0.630 nan 8.210 nan 0.000 0.429 131 K N 2.892 123.387 120.400 0.157 0.000 2.433 131 K HA 0.979 5.299 4.320 0.001 0.000 0.252 131 K C -0.117 176.585 176.600 0.170 0.000 1.015 131 K CA -0.594 55.797 56.287 0.173 0.000 0.860 131 K CB 1.986 34.520 32.500 0.056 0.000 1.359 131 K HN 1.326 nan 8.250 nan 0.000 0.452 132 G N -1.082 107.804 108.800 0.144 0.000 2.526 132 G HA2 0.320 4.280 3.960 0.001 0.000 0.250 132 G HA3 0.320 4.280 3.960 0.001 0.000 0.250 132 G C -0.125 174.869 174.900 0.156 0.000 1.289 132 G CA -0.159 45.001 45.100 0.099 0.000 0.947 132 G HN 1.708 nan 8.290 nan 0.000 0.517 133 G N -1.801 107.051 108.800 0.087 0.000 2.317 133 G HA2 0.520 4.480 3.960 0.001 0.000 0.445 133 G HA3 0.520 4.480 3.960 0.001 0.000 0.445 133 G C 0.350 175.277 174.900 0.046 0.000 1.486 133 G CA 0.366 45.517 45.100 0.084 0.000 0.991 133 G HN 1.223 nan 8.290 nan 0.000 0.660 134 R N 0.310 120.832 120.500 0.036 0.000 2.115 134 R HA -0.082 4.259 4.340 0.001 0.000 0.230 134 R C 2.546 178.857 176.300 0.019 0.000 1.111 134 R CA 1.898 58.010 56.100 0.021 0.000 0.976 134 R CB -0.138 30.172 30.300 0.016 0.000 0.870 134 R HN 0.721 nan 8.270 nan 0.000 0.445 135 E N -0.048 120.167 120.200 0.025 0.000 2.267 135 E HA -0.196 4.154 4.350 0.001 0.000 0.197 135 E C 0.239 176.844 176.600 0.008 0.000 0.998 135 E CA 1.102 57.512 56.400 0.017 0.000 0.830 135 E CB -0.178 29.534 29.700 0.020 0.000 0.751 135 E HN 0.302 nan 8.360 nan 0.000 0.491 136 N N 0.579 119.284 118.700 0.008 0.000 2.235 136 N HA 0.137 4.877 4.740 0.001 0.000 0.231 136 N C -0.430 175.081 175.510 0.001 0.000 1.177 136 N CA -0.121 52.930 53.050 0.001 0.000 0.874 136 N CB 0.537 39.021 38.487 -0.005 0.000 1.097 136 N HN 0.122 nan 8.380 nan 0.000 0.518 137 R N -0.182 120.321 120.500 0.004 0.000 3.758 137 R HA -0.146 4.194 4.340 0.001 0.000 0.299 137 R C -0.430 175.869 176.300 -0.001 0.000 1.182 137 R CA 0.759 56.860 56.100 0.001 0.000 0.809 137 R CB -1.591 28.707 30.300 -0.002 0.000 1.249 137 R HN 0.197 nan 8.270 nan 0.000 0.497 138 M N 0.560 120.163 119.600 0.004 0.000 2.404 138 M HA 0.401 4.881 4.480 0.001 0.000 0.338 138 M C -2.058 174.247 176.300 0.008 0.000 1.150 138 M CA -2.467 52.834 55.300 0.002 0.000 1.016 138 M CB 1.215 33.818 32.600 0.006 0.000 1.672 138 M HN -0.242 nan 8.290 nan 0.000 0.448 139 P HA 0.266 nan 4.420 nan 0.000 0.274 139 P C -0.441 176.867 177.300 0.012 0.000 1.246 139 P CA -0.550 62.550 63.100 -0.000 0.000 0.795 139 P CB 0.482 32.173 31.700 -0.015 0.000 1.006 140 I N 1.831 122.408 120.570 0.012 0.000 2.517 140 I HA 0.116 4.286 4.170 0.001 0.000 0.285 140 I C 0.441 176.563 176.117 0.008 0.000 1.106 140 I CA 0.454 61.765 61.300 0.018 0.000 1.402 140 I CB -1.291 36.708 38.000 -0.001 0.000 1.399 140 I HN 0.203 nan 8.210 nan 0.000 0.535 141 L N 6.915 128.147 121.223 0.016 0.000 2.370 141 L HA 0.551 4.892 4.340 0.001 0.000 0.266 141 L C -0.040 176.838 176.870 0.013 0.000 1.002 141 L CA -0.771 54.070 54.840 0.002 0.000 0.818 141 L CB 2.559 44.608 42.059 -0.017 0.000 1.325 141 L HN 0.311 nan 8.230 nan 0.000 0.418 142 I N 1.413 121.989 120.570 0.011 0.000 2.452 142 I HA 0.021 4.191 4.170 0.001 0.000 0.287 142 I C 0.954 177.069 176.117 -0.004 0.000 1.079 142 I CA 0.375 61.681 61.300 0.010 0.000 1.387 142 I CB 1.269 39.279 38.000 0.017 0.000 1.404 142 I HN 0.804 nan 8.210 nan 0.000 0.522 143 S N 4.544 120.236 115.700 -0.014 0.000 2.505 143 S HA 0.221 4.691 4.470 0.001 0.000 0.216 143 S C 0.357 174.905 174.600 -0.086 0.000 1.018 143 S CA -0.311 57.871 58.200 -0.030 0.000 0.911 143 S CB 0.384 63.580 63.200 -0.008 0.000 0.818 143 S HN 0.650 nan 8.310 nan 0.000 0.497 144 K N 0.437 120.749 120.400 -0.147 0.000 2.542 144 K HA 0.587 4.908 4.320 0.001 0.000 0.259 144 K C -2.177 174.207 176.600 -0.359 0.000 0.932 144 K CA -0.661 55.433 56.287 -0.322 0.000 0.820 144 K CB 1.731 33.900 32.500 -0.553 0.000 1.345 144 K HN 0.162 nan 8.250 nan 0.000 0.432 145 I N 4.479 124.846 120.570 -0.339 0.000 2.382 145 I HA 0.305 4.475 4.170 0.001 0.000 0.285 145 I C -0.834 175.134 176.117 -0.247 0.000 1.007 145 I CA -0.733 60.441 61.300 -0.210 0.000 1.142 145 I CB 0.936 38.891 38.000 -0.075 0.000 1.289 145 I HN 0.461 nan 8.210 nan 0.000 0.453 146 F N 7.363 127.322 119.950 0.014 0.000 2.467 146 F HA 0.282 4.807 4.527 -0.003 0.000 0.362 146 F C -1.793 174.012 175.800 0.009 0.000 1.090 146 F CA -1.992 56.014 58.000 0.011 0.000 1.202 146 F CB 0.195 39.201 39.000 0.010 0.000 1.113 146 F HN 0.234 nan 8.300 nan 0.000 0.541 147 P HA 0.072 nan 4.420 nan 0.000 0.261 147 P C 0.786 178.138 177.300 0.087 0.000 1.183 147 P CA 0.936 64.089 63.100 0.089 0.000 0.761 147 P CB 0.538 32.281 31.700 0.072 0.000 0.785 148 G N 1.909 110.745 108.800 0.060 0.000 2.245 148 G HA2 -0.264 3.696 3.960 0.001 0.000 0.264 148 G HA3 -0.264 3.696 3.960 0.001 0.000 0.264 148 G C 0.193 175.123 174.900 0.049 0.000 0.985 148 G CA 0.034 45.161 45.100 0.047 0.000 0.625 148 G HN 0.448 nan 8.290 nan 0.000 0.536 149 L N -0.574 120.693 121.223 0.073 0.000 2.543 149 L HA 0.618 4.959 4.340 0.001 0.000 0.231 149 L C 2.396 179.301 176.870 0.059 0.000 1.194 149 L CA -0.182 54.698 54.840 0.067 0.000 0.823 149 L CB 0.015 42.132 42.059 0.095 0.000 1.374 149 L HN 0.135 nan 8.230 nan 0.000 0.507 150 A N 0.308 123.159 122.820 0.052 0.000 1.883 150 A HA -0.191 4.129 4.320 0.001 0.000 0.217 150 A C 2.274 179.882 177.584 0.039 0.000 1.186 150 A CA 2.124 54.184 52.037 0.039 0.000 0.624 150 A CB -1.007 18.013 19.000 0.032 0.000 0.822 150 A HN 0.862 nan 8.150 nan 0.000 0.444 151 A N -0.502 122.349 122.820 0.051 0.000 1.930 151 A HA -0.155 4.165 4.320 0.001 0.000 0.217 151 A C 1.839 179.443 177.584 0.033 0.000 1.175 151 A CA 2.102 54.163 52.037 0.041 0.000 0.627 151 A CB -0.672 18.357 19.000 0.048 0.000 0.815 151 A HN 0.538 nan 8.150 nan 0.000 0.443 152 D N -0.766 119.659 120.400 0.041 0.000 2.144 152 D HA -0.151 4.490 4.640 0.001 0.000 0.199 152 D C 2.032 178.345 176.300 0.022 0.000 0.984 152 D CA 1.264 55.282 54.000 0.030 0.000 0.834 152 D CB -0.063 40.762 40.800 0.041 0.000 0.955 152 D HN 0.346 nan 8.370 nan 0.000 0.465 153 Q N -0.147 119.668 119.800 0.025 0.000 2.291 153 Q HA -0.086 4.255 4.340 0.001 0.000 0.205 153 Q C 2.259 178.266 176.000 0.013 0.000 0.970 153 Q CA 1.160 56.973 55.803 0.018 0.000 0.876 153 Q CB -0.374 28.375 28.738 0.018 0.000 0.935 153 Q HN 0.463 nan 8.270 nan 0.000 0.455 154 S N 0.261 115.969 115.700 0.014 0.000 2.423 154 S HA -0.100 4.370 4.470 0.001 0.000 0.231 154 S C 0.838 175.441 174.600 0.005 0.000 1.014 154 S CA 0.203 58.409 58.200 0.010 0.000 0.965 154 S CB 0.031 63.238 63.200 0.012 0.000 0.785 154 S HN 0.231 nan 8.310 nan 0.000 0.495 155 R N -0.086 120.417 120.500 0.004 0.000 3.863 155 R HA -0.191 4.149 4.340 0.001 0.000 0.313 155 R C 0.700 176.995 176.300 -0.008 0.000 1.202 155 R CA 0.932 57.031 56.100 -0.003 0.000 0.852 155 R CB -2.620 27.677 30.300 -0.004 0.000 1.292 155 R HN 0.765 nan 8.270 nan 0.000 0.519 156 A N -0.524 122.294 122.820 -0.004 0.000 2.551 156 A HA 0.420 4.740 4.320 0.001 0.000 0.252 156 A C 0.659 178.242 177.584 -0.002 0.000 1.199 156 A CA -0.202 51.831 52.037 -0.006 0.000 0.972 156 A CB 0.757 19.756 19.000 -0.001 0.000 1.153 156 A HN 0.079 nan 8.150 nan 0.000 0.559 157 L N 0.059 121.284 121.223 0.003 0.000 2.332 157 L HA 0.653 4.993 4.340 0.001 0.000 0.269 157 L C -0.023 176.854 176.870 0.013 0.000 1.016 157 L CA -0.866 53.984 54.840 0.016 0.000 0.809 157 L CB 1.681 43.753 42.059 0.022 0.000 1.280 157 L HN 0.186 nan 8.230 nan 0.000 0.447 158 R N 1.144 121.671 120.500 0.044 0.000 2.673 158 R HA 0.465 4.805 4.340 0.001 0.000 0.281 158 R C -1.269 175.097 176.300 0.110 0.000 0.991 158 R CA -0.988 55.146 56.100 0.056 0.000 0.896 158 R CB 2.101 32.427 30.300 0.043 0.000 1.201 158 R HN 0.445 nan 8.270 nan 0.000 0.457 159 L N 2.141 123.414 121.223 0.083 0.000 2.667 159 L HA -0.059 4.281 4.340 0.001 0.000 0.278 159 L C 1.179 178.154 176.870 0.175 0.000 1.217 159 L CA 1.652 56.541 54.840 0.082 0.000 0.935 159 L CB 0.338 42.426 42.059 0.049 0.000 1.193 159 L HN 1.116 nan 8.230 nan 0.000 0.493 160 G N 1.893 110.742 108.800 0.082 0.000 2.176 160 G HA2 -0.214 3.746 3.960 0.001 0.000 0.232 160 G HA3 -0.214 3.746 3.960 0.001 0.000 0.232 160 G C 0.043 174.904 174.900 -0.065 0.000 0.986 160 G CA -0.291 44.797 45.100 -0.020 0.000 0.643 160 G HN 0.597 nan 8.290 nan 0.000 0.522 161 D N 1.158 121.623 120.400 0.109 0.000 2.389 161 D HA 0.549 5.190 4.640 0.001 0.000 0.247 161 D C 0.781 177.093 176.300 0.021 0.000 1.128 161 D CA 0.917 54.986 54.000 0.115 0.000 0.884 161 D CB 1.347 42.232 40.800 0.141 0.000 1.194 161 D HN 0.662 nan 8.370 nan 0.000 0.441 162 A N 3.351 126.170 122.820 -0.001 0.000 2.320 162 A HA 0.377 4.697 4.320 0.001 0.000 0.287 162 A C 0.362 177.952 177.584 0.010 0.000 1.181 162 A CA -0.507 51.524 52.037 -0.009 0.000 0.831 162 A CB 0.096 19.082 19.000 -0.023 0.000 1.102 162 A HN 0.563 nan 8.150 nan 0.000 0.513 163 I N 4.147 124.721 120.570 0.007 0.000 2.322 163 I HA 0.082 4.253 4.170 0.001 0.000 0.292 163 I C 0.621 176.740 176.117 0.003 0.000 1.060 163 I CA 0.017 61.321 61.300 0.008 0.000 1.309 163 I CB 0.763 38.766 38.000 0.004 0.000 1.415 163 I HN 0.704 nan 8.210 nan 0.000 0.492 164 L N 4.724 125.950 121.223 0.006 0.000 2.298 164 L HA 0.127 4.467 4.340 0.001 0.000 0.209 164 L C 0.810 177.681 176.870 0.001 0.000 1.084 164 L CA 0.410 55.252 54.840 0.003 0.000 0.816 164 L CB -0.218 41.844 42.059 0.006 0.000 0.967 164 L HN 0.759 nan 8.230 nan 0.000 0.460 165 S N -1.637 114.065 115.700 0.002 0.000 2.587 165 S HA 0.565 5.035 4.470 0.001 0.000 0.269 165 S C -1.218 173.383 174.600 0.001 0.000 1.154 165 S CA -0.761 57.439 58.200 0.000 0.000 0.824 165 S CB 2.552 65.753 63.200 0.002 0.000 1.118 165 S HN -0.176 nan 8.310 nan 0.000 0.462 166 V N 1.939 121.852 119.914 -0.001 0.000 2.524 166 V HA 0.559 4.680 4.120 0.001 0.000 0.297 166 V C -0.796 175.297 176.094 -0.001 0.000 1.035 166 V CA -0.448 61.852 62.300 -0.001 0.000 0.867 166 V CB 0.917 32.738 31.823 -0.003 0.000 1.004 166 V HN 1.062 nan 8.190 nan 0.000 0.426 167 N N 4.968 123.669 118.700 0.001 0.000 2.707 167 N HA -0.200 4.541 4.740 0.001 0.000 0.253 167 N C 1.133 176.643 175.510 0.000 0.000 0.998 167 N CA 2.065 55.115 53.050 0.001 0.000 0.751 167 N CB -1.082 37.405 38.487 0.000 0.000 0.920 167 N HN 1.818 nan 8.380 nan 0.000 0.539 168 G N -2.793 106.008 108.800 0.001 0.000 2.199 168 G HA2 -0.312 3.649 3.960 0.001 0.000 0.254 168 G HA3 -0.312 3.649 3.960 0.001 0.000 0.254 168 G C 0.219 175.119 174.900 -0.001 0.000 0.982 168 G CA 0.576 45.676 45.100 0.000 0.000 0.632 168 G HN 0.527 nan 8.290 nan 0.000 0.529 169 T N 1.465 116.018 114.554 -0.002 0.000 2.743 169 T HA 0.477 4.827 4.350 0.001 0.000 0.293 169 T C -0.249 174.449 174.700 -0.003 0.000 0.945 169 T CA 0.158 62.256 62.100 -0.003 0.000 1.030 169 T CB 1.656 70.521 68.868 -0.005 0.000 0.912 169 T HN 0.353 nan 8.240 nan 0.000 0.483 170 D N 2.667 123.066 120.400 -0.003 0.000 2.304 170 D HA 0.189 4.830 4.640 0.001 0.000 0.250 170 D C 0.384 176.681 176.300 -0.004 0.000 1.107 170 D CA -0.341 53.657 54.000 -0.002 0.000 0.885 170 D CB 0.655 41.455 40.800 -0.001 0.000 1.192 170 D HN 0.406 nan 8.370 nan 0.000 0.436 171 L N 3.302 124.522 121.223 -0.004 0.000 3.135 171 L HA 0.281 4.622 4.340 0.001 0.000 0.279 171 L C 1.922 178.790 176.870 -0.004 0.000 1.200 171 L CA -0.278 54.558 54.840 -0.007 0.000 1.016 171 L CB 0.228 42.280 42.059 -0.012 0.000 1.391 171 L HN 0.302 nan 8.230 nan 0.000 0.588 172 R N 0.396 120.895 120.500 -0.002 0.000 2.152 172 R HA -0.082 4.258 4.340 0.001 0.000 0.232 172 R C 0.978 177.278 176.300 0.001 0.000 1.117 172 R CA 1.122 57.222 56.100 -0.001 0.000 0.981 172 R CB 0.032 30.332 30.300 -0.000 0.000 0.870 172 R HN 0.413 nan 8.270 nan 0.000 0.451 173 Q N -0.501 119.300 119.800 0.001 0.000 2.141 173 Q HA 0.319 4.660 4.340 0.001 0.000 0.248 173 Q C -0.964 175.038 176.000 0.005 0.000 0.834 173 Q CA -0.472 55.333 55.803 0.003 0.000 1.096 173 Q CB 1.877 30.616 28.738 0.002 0.000 1.189 173 Q HN 0.170 nan 8.270 nan 0.000 0.471 174 A N 1.182 124.004 122.820 0.003 0.000 2.340 174 A HA 0.433 4.754 4.320 0.001 0.000 0.268 174 A C 0.682 178.274 177.584 0.014 0.000 1.100 174 A CA -0.346 51.692 52.037 0.002 0.000 0.803 174 A CB 0.362 19.356 19.000 -0.010 0.000 1.043 174 A HN 0.291 nan 8.150 nan 0.000 0.488 175 T N -0.629 113.937 114.554 0.020 0.000 2.813 175 T HA 0.150 4.500 4.350 0.001 0.000 0.297 175 T C 1.077 175.812 174.700 0.057 0.000 1.036 175 T CA 0.793 62.920 62.100 0.046 0.000 1.044 175 T CB 0.244 69.139 68.868 0.045 0.000 0.993 175 T HN 0.750 nan 8.240 nan 0.000 0.535 176 H N 0.589 119.661 119.070 0.002 0.000 2.289 176 H HA -0.119 4.441 4.556 0.007 0.000 0.296 176 H C 1.688 177.020 175.328 0.006 0.000 1.091 176 H CA 2.633 58.684 56.048 0.005 0.000 1.274 176 H CB -0.317 29.448 29.762 0.005 0.000 1.364 176 H HN 0.716 nan 8.280 nan 0.000 0.490 177 D N -0.090 120.360 120.400 0.084 0.000 2.178 177 D HA -0.132 4.508 4.640 0.001 0.000 0.201 177 D C 2.191 178.474 176.300 -0.029 0.000 0.980 177 D CA 1.041 55.057 54.000 0.025 0.000 0.842 177 D CB -0.201 40.638 40.800 0.065 0.000 0.948 177 D HN 0.606 nan 8.370 nan 0.000 0.472 178 Q N 0.263 120.050 119.800 -0.020 0.000 2.079 178 Q HA -0.032 4.308 4.340 0.001 0.000 0.200 178 Q C 2.241 178.211 176.000 -0.049 0.000 0.974 178 Q CA 1.300 57.088 55.803 -0.024 0.000 0.840 178 Q CB -0.062 28.670 28.738 -0.009 0.000 0.898 178 Q HN 0.206 nan 8.270 nan 0.000 0.430 179 A N 0.359 123.131 122.820 -0.080 0.000 1.877 179 A HA -0.149 4.171 4.320 0.001 0.000 0.216 179 A C 2.337 179.850 177.584 -0.119 0.000 1.186 179 A CA 1.395 53.372 52.037 -0.100 0.000 0.620 179 A CB -0.795 18.128 19.000 -0.128 0.000 0.822 179 A HN 0.211 nan 8.150 nan 0.000 0.443 180 V N 0.092 119.899 119.914 -0.178 0.000 2.287 180 V HA -0.278 3.842 4.120 0.001 0.000 0.248 180 V C 2.758 178.813 176.094 -0.065 0.000 1.053 180 V CA 2.107 64.324 62.300 -0.138 0.000 1.027 180 V CB -0.769 30.963 31.823 -0.153 0.000 0.646 180 V HN 0.540 nan 8.190 nan 0.000 0.447 181 Q N -0.241 119.529 119.800 -0.050 0.000 2.124 181 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 181 Q C 2.414 178.400 176.000 -0.023 0.000 0.977 181 Q CA 1.897 57.684 55.803 -0.027 0.000 0.850 181 Q CB -0.707 28.021 28.738 -0.018 0.000 0.901 181 Q HN 0.663 nan 8.270 nan 0.000 0.429 182 A N 0.497 123.300 122.820 -0.028 0.000 1.898 182 A HA -0.097 4.224 4.320 0.001 0.000 0.216 182 A C 2.233 179.807 177.584 -0.018 0.000 1.181 182 A CA 0.962 52.986 52.037 -0.021 0.000 0.620 182 A CB -0.581 18.406 19.000 -0.022 0.000 0.819 182 A HN 0.303 nan 8.150 nan 0.000 0.442 183 L N -0.910 120.299 121.223 -0.024 0.000 2.109 183 L HA -0.103 4.237 4.340 0.001 0.000 0.207 183 L C 2.456 179.319 176.870 -0.010 0.000 1.086 183 L CA 1.274 56.105 54.840 -0.016 0.000 0.760 183 L CB -0.301 41.746 42.059 -0.021 0.000 0.910 183 L HN 0.299 nan 8.230 nan 0.000 0.437 184 K N -0.339 120.053 120.400 -0.013 0.000 2.211 184 K HA -0.043 4.277 4.320 0.001 0.000 0.203 184 K C 1.530 178.127 176.600 -0.006 0.000 1.050 184 K CA 0.705 56.987 56.287 -0.008 0.000 0.945 184 K CB 0.149 32.643 32.500 -0.009 0.000 0.732 184 K HN 0.140 nan 8.250 nan 0.000 0.451 185 R N -0.501 119.995 120.500 -0.007 0.000 2.468 185 R HA 0.207 4.547 4.340 0.001 0.000 0.280 185 R C 1.150 177.448 176.300 -0.004 0.000 0.963 185 R CA 0.121 56.218 56.100 -0.005 0.000 1.083 185 R CB 0.775 31.072 30.300 -0.006 0.000 1.200 185 R HN 0.061 nan 8.270 nan 0.000 0.541 186 A N 0.837 123.654 122.820 -0.004 0.000 2.206 186 A HA 0.323 4.643 4.320 0.001 0.000 0.211 186 A C 1.000 178.584 177.584 -0.001 0.000 1.158 186 A CA 0.951 52.986 52.037 -0.003 0.000 0.761 186 A CB 0.027 19.026 19.000 -0.002 0.000 0.801 186 A HN 0.417 nan 8.150 nan 0.000 0.473 187 G N -1.108 107.692 108.800 -0.001 0.000 2.466 187 G HA2 -0.090 3.871 3.960 0.001 0.000 0.316 187 G HA3 -0.090 3.871 3.960 0.001 0.000 0.316 187 G C 0.299 175.199 174.900 0.001 0.000 1.270 187 G CA -0.019 45.081 45.100 0.000 0.000 0.982 187 G HN -0.007 nan 8.290 nan 0.000 0.506 188 K N 0.445 120.846 120.400 0.002 0.000 2.243 188 K HA 0.116 4.436 4.320 0.001 0.000 0.201 188 K C 1.102 177.705 176.600 0.004 0.000 1.051 188 K CA 1.183 57.472 56.287 0.003 0.000 0.970 188 K CB 0.225 32.726 32.500 0.002 0.000 0.755 188 K HN 0.653 nan 8.250 nan 0.000 0.465 189 E N 1.072 121.275 120.200 0.004 0.000 2.187 189 E HA 0.266 4.617 4.350 0.001 0.000 0.268 189 E C -1.183 175.419 176.600 0.005 0.000 0.896 189 E CA -0.663 55.739 56.400 0.005 0.000 0.766 189 E CB 1.656 31.359 29.700 0.004 0.000 1.142 189 E HN -0.128 nan 8.360 nan 0.000 0.408 190 V N 2.485 122.403 119.914 0.006 0.000 2.604 190 V HA 0.584 4.705 4.120 0.001 0.000 0.305 190 V C -1.072 175.026 176.094 0.006 0.000 1.043 190 V CA -1.071 61.233 62.300 0.006 0.000 0.888 190 V CB 1.468 33.295 31.823 0.006 0.000 0.995 190 V HN 0.624 nan 8.190 nan 0.000 0.429 191 L N 5.676 126.903 121.223 0.005 0.000 2.265 191 L HA 0.614 4.955 4.340 0.001 0.000 0.289 191 L C -0.513 176.361 176.870 0.007 0.000 1.033 191 L CA -0.142 54.701 54.840 0.006 0.000 0.814 191 L CB 0.837 42.899 42.059 0.005 0.000 1.203 191 L HN 0.742 nan 8.230 nan 0.000 0.423 192 L N 4.563 125.792 121.223 0.009 0.000 2.295 192 L HA 0.477 4.818 4.340 0.001 0.000 0.285 192 L C 0.125 177.002 176.870 0.012 0.000 1.035 192 L CA -0.444 54.402 54.840 0.010 0.000 0.806 192 L CB 1.546 43.613 42.059 0.013 0.000 1.214 192 L HN 0.586 nan 8.230 nan 0.000 0.426 193 E N 3.452 123.658 120.200 0.011 0.000 2.167 193 E HA 0.476 4.826 4.350 0.001 0.000 0.284 193 E C -1.148 175.463 176.600 0.018 0.000 1.016 193 E CA -0.598 55.810 56.400 0.013 0.000 0.817 193 E CB 1.486 31.192 29.700 0.010 0.000 1.080 193 E HN 0.429 nan 8.360 nan 0.000 0.397 194 V N 1.308 121.237 119.914 0.026 0.000 2.962 194 V HA 0.694 4.815 4.120 0.001 0.000 0.313 194 V C -1.036 175.087 176.094 0.049 0.000 1.099 194 V CA -0.990 61.332 62.300 0.037 0.000 0.971 194 V CB 1.940 33.791 31.823 0.046 0.000 1.028 194 V HN 0.661 nan 8.190 nan 0.000 0.430 195 K N 2.609 123.045 120.400 0.059 0.000 2.535 195 K HA 0.519 4.839 4.320 0.001 0.000 0.250 195 K C -1.658 175.009 176.600 0.112 0.000 0.948 195 K CA -0.660 55.673 56.287 0.076 0.000 0.796 195 K CB 2.088 34.612 32.500 0.040 0.000 1.216 195 K HN 0.766 nan 8.250 nan 0.000 0.432 196 F N 5.320 125.268 119.950 -0.003 0.000 2.471 196 F HA 0.340 4.865 4.527 -0.002 0.000 0.353 196 F C -0.290 175.508 175.800 -0.003 0.000 1.113 196 F CA -0.284 57.713 58.000 -0.004 0.000 1.262 196 F CB 0.503 39.500 39.000 -0.005 0.000 1.146 196 F HN 0.353 nan 8.300 nan 0.000 0.578 197 I N 7.217 127.325 120.570 -0.770 0.000 2.307 197 I HA 0.280 4.450 4.170 0.001 0.000 0.289 197 I C -0.012 175.599 176.117 -0.843 0.000 1.021 197 I CA -0.656 60.301 61.300 -0.571 0.000 1.224 197 I CB 0.956 38.741 38.000 -0.358 0.000 1.376 197 I HN 0.475 nan 8.210 nan 0.000 0.470 198 R N 5.977 126.249 120.500 -0.380 0.000 2.291 198 R HA 0.091 4.432 4.340 0.001 0.000 0.333 198 R C 0.016 176.237 176.300 -0.132 0.000 1.082 198 R CA -0.264 55.748 56.100 -0.147 0.000 0.948 198 R CB 0.378 30.711 30.300 0.055 0.000 1.009 198 R HN 0.607 nan 8.270 nan 0.000 0.460 199 E N 1.965 122.085 120.200 -0.133 0.000 2.259 199 E HA 0.229 4.579 4.350 0.001 0.000 0.281 199 E C -0.829 175.754 176.600 -0.027 0.000 1.037 199 E CA -0.721 55.631 56.400 -0.080 0.000 0.854 199 E CB 1.305 30.956 29.700 -0.082 0.000 1.051 199 E HN 0.083 nan 8.360 nan 0.000 0.409 200 V N 3.874 123.774 119.914 -0.023 0.000 2.435 200 V HA 0.274 4.394 4.120 0.001 0.000 0.290 200 V C -0.246 175.841 176.094 -0.011 0.000 1.030 200 V CA -0.965 61.330 62.300 -0.009 0.000 0.881 200 V CB 1.430 33.250 31.823 -0.006 0.000 0.983 200 V HN 0.742 nan 8.190 nan 0.000 0.445 201 N N 2.441 121.138 118.700 -0.006 0.000 2.407 201 N HA 0.461 5.202 4.740 0.001 0.000 0.277 201 N C -0.761 174.747 175.510 -0.004 0.000 0.995 201 N CA -0.329 52.717 53.050 -0.007 0.000 0.903 201 N CB 2.252 40.736 38.487 -0.006 0.000 1.218 201 N HN 0.606 nan 8.380 nan 0.000 0.487 202 T N 0.985 115.536 114.554 -0.005 0.000 2.779 202 T HA 0.250 4.600 4.350 0.001 0.000 0.280 202 T C 0.511 175.209 174.700 -0.003 0.000 0.987 202 T CA -0.507 61.591 62.100 -0.003 0.000 0.966 202 T CB 1.704 70.570 68.868 -0.003 0.000 0.933 202 T HN 0.051 nan 8.240 nan 0.000 0.442 203 V N 4.933 124.846 119.914 -0.002 0.000 2.521 203 V HA 0.380 4.501 4.120 0.001 0.000 0.286 203 V C 0.656 176.748 176.094 -0.002 0.000 1.034 203 V CA -0.074 62.225 62.300 -0.002 0.000 1.045 203 V CB 0.206 32.028 31.823 -0.001 0.000 0.974 203 V HN 0.786 nan 8.190 nan 0.000 0.480 204 V N 0.000 119.912 119.914 -0.003 0.000 2.409 204 V HA 0.000 4.120 4.120 0.001 0.000 0.244 204 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 204 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556