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 1fgc_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.303 177.300 0.005 0.000 1.155 101 P CA 0.000 63.113 63.100 0.021 0.000 0.800 101 P CB 0.000 31.718 31.700 0.031 0.000 0.726 102 Q N 0.777 120.587 119.800 0.017 0.000 2.314 102 Q HA 0.655 4.995 4.340 0.001 0.000 0.259 102 Q C -1.000 175.016 176.000 0.026 0.000 0.951 102 Q CA -0.600 55.214 55.803 0.018 0.000 0.909 102 Q CB 0.840 29.594 28.738 0.027 0.000 1.236 102 Q HN 0.368 nan 8.270 nan 0.000 0.444 103 I N 4.160 124.740 120.570 0.017 0.000 2.389 103 I HA 0.269 4.439 4.170 0.001 0.000 0.288 103 I C 0.393 176.522 176.117 0.020 0.000 0.999 103 I CA -0.788 60.526 61.300 0.023 0.000 1.129 103 I CB 1.765 39.769 38.000 0.006 0.000 1.288 103 I HN 0.702 nan 8.210 nan 0.000 0.444 104 T N 3.580 118.167 114.554 0.054 0.000 2.816 104 T HA 0.460 4.810 4.350 0.001 0.000 0.282 104 T C 0.451 175.118 174.700 -0.056 0.000 0.993 104 T CA -0.568 61.550 62.100 0.030 0.000 0.994 104 T CB 1.300 70.302 68.868 0.223 0.000 1.025 104 T HN 0.477 nan 8.240 nan 0.000 0.529 105 L N -0.170 120.887 121.223 -0.277 0.000 2.965 105 L HA 0.334 4.675 4.340 0.001 0.000 0.254 105 L C 0.905 177.605 176.870 -0.283 0.000 1.220 105 L CA -0.569 54.114 54.840 -0.263 0.000 1.023 105 L CB -0.274 41.623 42.059 -0.270 0.000 1.355 105 L HN 0.758 nan 8.230 nan 0.000 0.545 106 W N 0.226 121.522 121.300 -0.007 0.000 2.467 106 W HA 0.009 4.670 4.660 0.002 0.000 0.275 106 W C 1.459 177.973 176.519 -0.008 0.000 1.239 106 W CA 0.347 57.687 57.345 -0.008 0.000 1.266 106 W CB 0.258 29.715 29.460 -0.006 0.000 1.112 106 W HN -0.085 nan 8.180 nan 0.000 0.576 107 K N 1.101 121.602 120.400 0.168 0.000 2.328 107 K HA 0.313 4.634 4.320 0.001 0.000 0.246 107 K C -0.104 176.519 176.600 0.039 0.000 0.955 107 K CA -0.798 55.546 56.287 0.096 0.000 0.817 107 K CB 1.255 33.812 32.500 0.096 0.000 1.208 107 K HN -0.166 nan 8.250 nan 0.000 0.432 108 R N 2.618 123.131 120.500 0.022 0.000 2.538 108 R HA 0.046 4.387 4.340 0.001 0.000 0.282 108 R C -1.842 174.460 176.300 0.003 0.000 1.009 108 R CA -1.132 54.968 56.100 0.002 0.000 1.063 108 R CB 0.043 30.343 30.300 -0.001 0.000 0.945 108 R HN 0.332 nan 8.270 nan 0.000 0.414 109 P HA 0.027 nan 4.420 nan 0.000 0.235 109 P C -0.604 176.694 177.300 -0.004 0.000 1.765 109 P CA 0.314 63.410 63.100 -0.006 0.000 1.034 109 P CB 0.040 31.729 31.700 -0.018 0.000 1.984 110 L N 2.544 123.769 121.223 0.002 0.000 2.326 110 L HA 0.468 4.809 4.340 0.001 0.000 0.278 110 L C 0.880 177.754 176.870 0.006 0.000 1.092 110 L CA -0.682 54.159 54.840 0.002 0.000 0.810 110 L CB 1.494 43.555 42.059 0.004 0.000 1.153 110 L HN 0.096 nan 8.230 nan 0.000 0.439 111 V N -0.819 119.097 119.914 0.004 0.000 3.159 111 V HA 0.584 4.704 4.120 0.001 0.000 0.308 111 V C -0.242 175.857 176.094 0.008 0.000 1.190 111 V CA -0.687 61.619 62.300 0.009 0.000 1.037 111 V CB 1.929 33.758 31.823 0.011 0.000 1.060 111 V HN 0.622 nan 8.190 nan 0.000 0.437 112 T N 4.047 118.609 114.554 0.013 0.000 2.817 112 T HA 0.692 5.043 4.350 0.001 0.000 0.293 112 T C 0.016 174.723 174.700 0.012 0.000 0.964 112 T CA 0.091 62.196 62.100 0.009 0.000 1.085 112 T CB 0.535 69.409 68.868 0.010 0.000 0.921 112 T HN 0.946 nan 8.240 nan 0.000 0.502 113 I N -0.259 120.314 120.570 0.004 0.000 2.910 113 I HA 0.757 4.928 4.170 0.001 0.000 0.310 113 I C -0.600 175.516 176.117 -0.002 0.000 1.043 113 I CA -1.238 60.065 61.300 0.004 0.000 1.053 113 I CB 2.151 40.150 38.000 -0.001 0.000 1.242 113 I HN 0.350 nan 8.210 nan 0.000 0.452 114 K N 4.823 125.221 120.400 -0.002 0.000 2.502 114 K HA 0.626 4.947 4.320 0.001 0.000 0.254 114 K C -1.947 174.644 176.600 -0.015 0.000 0.947 114 K CA -0.613 55.669 56.287 -0.009 0.000 0.834 114 K CB 2.068 34.566 32.500 -0.005 0.000 1.112 114 K HN 0.834 nan 8.250 nan 0.000 0.427 115 I N 2.437 122.991 120.570 -0.026 0.000 2.619 115 I HA 0.369 4.539 4.170 0.001 0.000 0.292 115 I C 0.522 176.609 176.117 -0.051 0.000 1.100 115 I CA 0.123 61.399 61.300 -0.040 0.000 1.043 115 I CB 1.803 39.771 38.000 -0.053 0.000 1.239 115 I HN 0.888 nan 8.210 nan 0.000 0.420 116 G N 4.440 113.208 108.800 -0.053 0.000 2.187 116 G HA2 -0.190 3.770 3.960 0.001 0.000 0.261 116 G HA3 -0.190 3.770 3.960 0.001 0.000 0.261 116 G C 1.079 175.959 174.900 -0.034 0.000 1.000 116 G CA 0.605 45.672 45.100 -0.054 0.000 0.718 116 G HN 2.079 nan 8.290 nan 0.000 0.519 117 G N -1.556 107.228 108.800 -0.026 0.000 2.225 117 G HA2 -0.264 3.697 3.960 0.001 0.000 0.254 117 G HA3 -0.264 3.697 3.960 0.001 0.000 0.254 117 G C 0.292 175.181 174.900 -0.018 0.000 0.988 117 G CA 1.350 46.439 45.100 -0.018 0.000 0.625 117 G HN 1.521 nan 8.290 nan 0.000 0.527 118 Q N 0.417 120.202 119.800 -0.024 0.000 2.241 118 Q HA 0.671 5.012 4.340 0.001 0.000 0.254 118 Q C 0.295 176.282 176.000 -0.020 0.000 0.917 118 Q CA -0.830 54.959 55.803 -0.022 0.000 0.919 118 Q CB 0.670 29.391 28.738 -0.028 0.000 1.237 118 Q HN 0.381 nan 8.270 nan 0.000 0.434 119 L N 3.874 125.088 121.223 -0.015 0.000 2.380 119 L HA 0.384 4.725 4.340 0.001 0.000 0.273 119 L C -0.014 176.848 176.870 -0.014 0.000 1.138 119 L CA 0.212 55.045 54.840 -0.012 0.000 0.832 119 L CB 0.650 42.704 42.059 -0.007 0.000 1.124 119 L HN 0.645 nan 8.230 nan 0.000 0.454 120 K N 2.002 122.394 120.400 -0.013 0.000 2.469 120 K HA 0.442 4.763 4.320 0.001 0.000 0.268 120 K C -1.313 175.281 176.600 -0.009 0.000 1.027 120 K CA -0.893 55.385 56.287 -0.014 0.000 0.893 120 K CB 2.562 35.050 32.500 -0.021 0.000 1.460 120 K HN 0.440 nan 8.250 nan 0.000 0.449 121 E N 0.587 120.781 120.200 -0.010 0.000 2.171 121 E HA 0.625 4.975 4.350 0.001 0.000 0.271 121 E C -1.747 174.848 176.600 -0.009 0.000 0.916 121 E CA -0.655 55.742 56.400 -0.006 0.000 0.774 121 E CB 1.719 31.416 29.700 -0.005 0.000 1.128 121 E HN 0.624 nan 8.360 nan 0.000 0.403 122 A N 3.641 126.457 122.820 -0.007 0.000 2.515 122 A HA 0.563 4.884 4.320 0.001 0.000 0.296 122 A C -1.803 175.775 177.584 -0.009 0.000 1.094 122 A CA -0.751 51.280 52.037 -0.010 0.000 0.718 122 A CB 1.374 20.367 19.000 -0.011 0.000 1.307 122 A HN 0.537 nan 8.150 nan 0.000 0.408 123 L N 1.500 122.715 121.223 -0.012 0.000 2.272 123 L HA 0.516 4.857 4.340 0.001 0.000 0.289 123 L C -0.699 176.161 176.870 -0.016 0.000 1.032 123 L CA -0.273 54.558 54.840 -0.014 0.000 0.810 123 L CB 0.691 42.740 42.059 -0.017 0.000 1.205 123 L HN 0.591 nan 8.230 nan 0.000 0.422 124 L N 5.074 126.287 121.223 -0.017 0.000 2.485 124 L HA 0.189 4.529 4.340 0.001 0.000 0.279 124 L C -0.300 176.556 176.870 -0.023 0.000 1.124 124 L CA 0.142 54.969 54.840 -0.021 0.000 0.888 124 L CB -0.008 42.037 42.059 -0.024 0.000 1.217 124 L HN 0.589 nan 8.230 nan 0.000 0.464 125 D N 2.011 122.398 120.400 -0.022 0.000 2.461 125 D HA 0.108 4.748 4.640 0.001 0.000 0.240 125 D C 1.232 177.519 176.300 -0.021 0.000 1.094 125 D CA -0.384 53.602 54.000 -0.023 0.000 0.868 125 D CB 1.420 42.206 40.800 -0.024 0.000 1.062 125 D HN 0.569 nan 8.370 nan 0.000 0.530 126 T N -0.218 114.323 114.554 -0.022 0.000 3.007 126 T HA 0.003 4.354 4.350 0.001 0.000 0.270 126 T C 1.632 176.322 174.700 -0.016 0.000 1.107 126 T CA 0.637 62.728 62.100 -0.016 0.000 1.118 126 T CB 0.064 68.925 68.868 -0.012 0.000 0.889 126 T HN 0.303 nan 8.240 nan 0.000 0.506 127 G N 0.502 109.289 108.800 -0.022 0.000 3.141 127 G HA2 0.541 4.501 3.960 0.001 0.000 0.218 127 G HA3 0.541 4.501 3.960 0.001 0.000 0.218 127 G C 0.299 175.185 174.900 -0.024 0.000 1.170 127 G CA -0.016 45.070 45.100 -0.024 0.000 0.769 127 G HN 0.812 nan 8.290 nan 0.000 0.546 128 A N 0.139 122.947 122.820 -0.020 0.000 2.303 128 A HA 0.568 4.889 4.320 0.001 0.000 0.320 128 A C 0.553 178.132 177.584 -0.009 0.000 1.192 128 A CA -0.522 51.504 52.037 -0.018 0.000 0.821 128 A CB 1.146 20.134 19.000 -0.019 0.000 1.188 128 A HN 0.023 nan 8.150 nan 0.000 0.492 129 D N 0.821 121.218 120.400 -0.005 0.000 2.117 129 D HA -0.038 4.602 4.640 0.001 0.000 0.198 129 D C 0.082 176.386 176.300 0.008 0.000 0.982 129 D CA 1.548 55.550 54.000 0.004 0.000 0.828 129 D CB 0.256 41.062 40.800 0.010 0.000 0.967 129 D HN 0.652 nan 8.370 nan 0.000 0.464 130 D N -0.580 119.825 120.400 0.007 0.000 2.525 130 D HA 0.268 4.909 4.640 0.001 0.000 0.249 130 D C -0.352 175.952 176.300 0.007 0.000 1.072 130 D CA -0.347 53.660 54.000 0.013 0.000 1.067 130 D CB 1.203 42.016 40.800 0.022 0.000 1.282 130 D HN -0.266 nan 8.370 nan 0.000 0.587 131 T N 0.572 115.134 114.554 0.013 0.000 2.743 131 T HA 0.438 4.789 4.350 0.001 0.000 0.292 131 T C -0.206 174.499 174.700 0.008 0.000 0.972 131 T CA -0.520 61.584 62.100 0.007 0.000 0.967 131 T CB 0.795 69.669 68.868 0.010 0.000 0.926 131 T HN 0.050 nan 8.240 nan 0.000 0.459 132 V N 5.501 125.414 119.914 -0.002 0.000 2.409 132 V HA 0.530 4.651 4.120 0.001 0.000 0.291 132 V C -0.422 175.663 176.094 -0.015 0.000 1.020 132 V CA -0.969 61.328 62.300 -0.005 0.000 0.848 132 V CB 1.462 33.279 31.823 -0.010 0.000 0.990 132 V HN 0.706 nan 8.190 nan 0.000 0.430 133 I N 3.486 124.044 120.570 -0.021 0.000 2.530 133 I HA 0.400 4.571 4.170 0.001 0.000 0.297 133 I C 0.658 176.751 176.117 -0.040 0.000 1.011 133 I CA -0.700 60.580 61.300 -0.034 0.000 1.107 133 I CB 2.053 40.024 38.000 -0.048 0.000 1.285 133 I HN 0.890 nan 8.210 nan 0.000 0.436 134 E N 4.576 124.752 120.200 -0.039 0.000 2.459 134 E HA -0.011 4.340 4.350 0.001 0.000 0.264 134 E C -0.532 176.037 176.600 -0.052 0.000 1.055 134 E CA -0.323 56.053 56.400 -0.040 0.000 0.957 134 E CB 0.444 30.124 29.700 -0.034 0.000 0.952 134 E HN 0.456 nan 8.360 nan 0.000 0.448 135 E N 1.780 121.949 120.200 -0.051 0.000 2.529 135 E HA 0.012 4.362 4.350 0.001 0.000 0.259 135 E C 0.098 176.661 176.600 -0.062 0.000 0.966 135 E CA 0.791 57.154 56.400 -0.062 0.000 0.937 135 E CB 0.207 29.875 29.700 -0.054 0.000 0.923 135 E HN 0.468 nan 8.360 nan 0.000 0.468 136 M N -0.908 118.645 119.600 -0.079 0.000 2.949 136 M HA 0.406 4.887 4.480 0.001 0.000 0.270 136 M C -1.299 174.947 176.300 -0.089 0.000 1.221 136 M CA -0.982 54.271 55.300 -0.077 0.000 0.818 136 M CB 1.697 34.245 32.600 -0.087 0.000 1.635 136 M HN 0.074 nan 8.290 nan 0.000 0.492 137 S N 1.625 117.283 115.700 -0.071 0.000 2.489 137 S HA 0.737 5.208 4.470 0.001 0.000 0.277 137 S C -0.978 173.554 174.600 -0.113 0.000 1.230 137 S CA -0.612 57.556 58.200 -0.054 0.000 1.053 137 S CB 0.887 64.075 63.200 -0.020 0.000 0.955 137 S HN 0.496 nan 8.310 nan 0.000 0.488 138 L N 5.671 126.796 121.223 -0.162 0.000 2.438 138 L HA 0.536 4.877 4.340 0.001 0.000 0.270 138 L C -2.451 174.353 176.870 -0.110 0.000 0.972 138 L CA -1.883 52.781 54.840 -0.294 0.000 0.831 138 L CB 1.595 43.180 42.059 -0.791 0.000 1.273 138 L HN 0.361 nan 8.230 nan 0.000 0.405 139 P HA 0.510 nan 4.420 nan 0.000 0.271 139 P C -0.156 177.243 177.300 0.165 0.000 1.220 139 P CA 0.269 63.413 63.100 0.074 0.000 0.768 139 P CB 0.906 32.628 31.700 0.037 0.000 0.848 140 G N 1.321 110.269 108.800 0.247 0.000 2.392 140 G HA2 0.107 4.068 3.960 0.001 0.000 0.677 140 G HA3 0.107 4.068 3.960 0.001 0.000 0.677 140 G C -1.085 174.021 174.900 0.344 0.000 1.334 140 G CA -1.036 44.232 45.100 0.281 0.000 0.961 140 G HN 0.783 nan 8.290 nan 0.000 0.616 141 R N 0.130 120.731 120.500 0.168 0.000 2.582 141 R HA 0.733 5.073 4.340 0.001 0.000 0.271 141 R C 0.378 176.644 176.300 -0.056 0.000 1.078 141 R CA -0.100 56.003 56.100 0.004 0.000 1.127 141 R CB 0.420 30.684 30.300 -0.060 0.000 1.038 141 R HN 1.150 nan 8.270 nan 0.000 0.500 142 W N 2.617 123.721 121.300 -0.327 0.000 3.062 142 W HA 0.476 5.136 4.660 0.001 0.000 0.336 142 W C -1.599 174.756 176.519 -0.274 0.000 1.224 142 W CA -1.123 55.908 57.345 -0.523 0.000 1.159 142 W CB 0.670 29.454 29.460 -1.126 0.000 1.454 142 W HN 0.637 nan 8.180 nan 0.000 0.569 143 K N 1.191 121.662 120.400 0.118 0.000 2.371 143 K HA 0.605 4.925 4.320 0.001 0.000 0.251 143 K C -2.956 173.811 176.600 0.277 0.000 0.934 143 K CA -1.890 54.436 56.287 0.066 0.000 0.798 143 K CB 2.531 35.029 32.500 -0.003 0.000 1.204 143 K HN -0.072 nan 8.250 nan 0.000 0.427 144 P HA 0.065 nan 4.420 nan 0.000 0.267 144 P C -1.277 176.104 177.300 0.134 0.000 1.205 144 P CA -0.033 63.220 63.100 0.256 0.000 0.765 144 P CB 0.647 32.462 31.700 0.193 0.000 0.828 145 K N 2.897 123.364 120.400 0.113 0.000 2.512 145 K HA 0.670 4.991 4.320 0.001 0.000 0.263 145 K C -1.518 175.130 176.600 0.081 0.000 0.966 145 K CA -0.946 55.391 56.287 0.083 0.000 0.851 145 K CB 1.848 34.394 32.500 0.077 0.000 1.395 145 K HN 0.364 nan 8.250 nan 0.000 0.440 146 M N 5.553 125.206 119.600 0.089 0.000 2.321 146 M HA 0.487 4.967 4.480 0.001 0.000 0.315 146 M C -1.223 175.184 176.300 0.178 0.000 1.052 146 M CA -0.723 54.653 55.300 0.127 0.000 0.936 146 M CB 1.191 33.861 32.600 0.116 0.000 1.639 146 M HN 0.641 nan 8.290 nan 0.000 0.433 147 I N 0.816 121.495 120.570 0.183 0.000 3.002 147 I HA 1.041 5.211 4.170 0.001 0.000 0.310 147 I C -0.308 175.837 176.117 0.046 0.000 1.087 147 I CA -0.973 60.409 61.300 0.137 0.000 1.017 147 I CB 2.147 40.174 38.000 0.044 0.000 1.226 147 I HN 0.673 nan 8.210 nan 0.000 0.443 148 G N 0.363 109.045 108.800 -0.198 0.000 2.537 148 G HA2 0.787 4.748 3.960 0.001 0.000 0.308 148 G HA3 0.787 4.748 3.960 0.001 0.000 0.308 148 G C -0.857 173.798 174.900 -0.407 0.000 1.237 148 G CA -0.570 44.085 45.100 -0.743 0.000 0.968 148 G HN 1.096 nan 8.290 nan 0.000 0.481 149 G N -0.957 107.589 108.800 -0.422 0.000 2.947 149 G HA2 0.429 4.390 3.960 0.001 0.000 0.293 149 G HA3 0.429 4.390 3.960 0.001 0.000 0.293 149 G C 0.404 175.181 174.900 -0.205 0.000 1.243 149 G CA -0.242 44.719 45.100 -0.231 0.000 0.802 149 G HN 0.617 nan 8.290 nan 0.000 0.560 150 I N 0.623 121.116 120.570 -0.129 0.000 2.394 150 I HA 0.109 4.280 4.170 0.001 0.000 0.251 150 I C 2.359 178.424 176.117 -0.087 0.000 1.136 150 I CA 2.299 63.542 61.300 -0.095 0.000 1.425 150 I CB -0.068 37.893 38.000 -0.065 0.000 1.079 150 I HN 0.481 nan 8.210 nan 0.000 0.425 151 G N -1.000 107.746 108.800 -0.090 0.000 2.986 151 G HA2 0.524 4.485 3.960 0.001 0.000 0.213 151 G HA3 0.524 4.485 3.960 0.001 0.000 0.213 151 G C 0.681 175.544 174.900 -0.060 0.000 1.156 151 G CA 0.470 45.534 45.100 -0.060 0.000 0.763 151 G HN 0.750 nan 8.290 nan 0.000 0.547 152 G N -0.882 107.832 108.800 -0.144 0.000 2.373 152 G HA2 0.307 4.268 3.960 0.001 0.000 0.250 152 G HA3 0.307 4.268 3.960 0.001 0.000 0.250 152 G C -1.628 173.047 174.900 -0.375 0.000 1.304 152 G CA -1.046 43.977 45.100 -0.128 0.000 0.948 152 G HN 0.106 nan 8.290 nan 0.000 0.474 153 F N 0.954 120.904 119.950 0.000 0.000 2.508 153 F HA 0.810 5.337 4.527 0.000 0.000 0.325 153 F C 0.768 176.569 175.800 0.001 0.000 1.090 153 F CA -0.707 57.294 58.000 0.001 0.000 0.945 153 F CB 2.004 41.006 39.000 0.004 0.000 1.156 153 F HN 0.615 nan 8.300 nan 0.000 0.463 154 I N -0.931 119.724 120.570 0.142 0.000 2.934 154 I HA 0.632 4.803 4.170 0.001 0.000 0.306 154 I C -1.372 174.798 176.117 0.089 0.000 1.110 154 I CA -1.191 60.160 61.300 0.084 0.000 1.019 154 I CB 2.403 40.419 38.000 0.026 0.000 1.227 154 I HN 0.411 nan 8.210 nan 0.000 0.434 155 K N 3.648 124.084 120.400 0.060 0.000 2.172 155 K HA 0.668 4.988 4.320 0.001 0.000 0.276 155 K C -0.615 175.995 176.600 0.017 0.000 1.013 155 K CA -0.691 55.626 56.287 0.050 0.000 0.913 155 K CB 2.023 34.550 32.500 0.046 0.000 1.055 155 K HN 0.590 nan 8.250 nan 0.000 0.461 156 V N -0.618 119.305 119.914 0.015 0.000 3.160 156 V HA 0.558 4.679 4.120 0.001 0.000 0.310 156 V C -0.811 175.248 176.094 -0.058 0.000 1.181 156 V CA -1.401 60.883 62.300 -0.027 0.000 1.047 156 V CB 1.891 33.715 31.823 0.002 0.000 1.068 156 V HN 0.666 nan 8.190 nan 0.000 0.441 157 R N 1.516 121.921 120.500 -0.159 0.000 2.229 157 R HA 0.435 4.776 4.340 0.001 0.000 0.328 157 R C -0.507 175.769 176.300 -0.040 0.000 1.009 157 R CA -0.360 55.566 56.100 -0.289 0.000 0.864 157 R CB 1.503 31.304 30.300 -0.831 0.000 1.085 157 R HN 0.871 nan 8.270 nan 0.000 0.453 158 Q N 3.619 123.447 119.800 0.046 0.000 2.322 158 Q HA 0.152 4.493 4.340 0.001 0.000 0.256 158 Q C -1.386 174.634 176.000 0.033 0.000 0.960 158 Q CA -0.340 55.511 55.803 0.081 0.000 0.934 158 Q CB 0.607 29.396 28.738 0.084 0.000 1.200 158 Q HN 0.501 nan 8.270 nan 0.000 0.435 159 Y N 2.737 123.101 120.300 0.107 0.000 2.331 159 Y HA 0.276 4.827 4.550 0.001 0.000 0.338 159 Y C -0.104 175.841 175.900 0.075 0.000 0.976 159 Y CA -0.747 57.421 58.100 0.113 0.000 1.137 159 Y CB 1.325 39.834 38.460 0.082 0.000 1.172 159 Y HN 0.582 nan 8.280 nan 0.000 0.478 160 D N 1.897 122.412 120.400 0.192 0.000 2.294 160 D HA 0.115 4.755 4.640 0.001 0.000 0.250 160 D C -0.033 176.337 176.300 0.116 0.000 1.058 160 D CA -0.364 53.711 54.000 0.124 0.000 0.950 160 D CB 1.271 42.119 40.800 0.080 0.000 1.158 160 D HN 0.598 nan 8.370 nan 0.000 0.453 161 Q N 0.044 119.893 119.800 0.082 0.000 2.434 161 Q HA -0.183 4.158 4.340 0.001 0.000 0.299 161 Q C -0.695 175.344 176.000 0.065 0.000 1.286 161 Q CA 0.221 56.062 55.803 0.064 0.000 0.872 161 Q CB -0.556 28.215 28.738 0.055 0.000 1.193 161 Q HN 0.339 nan 8.270 nan 0.000 0.466 162 I N 1.334 121.945 120.570 0.068 0.000 2.441 162 I HA 0.176 4.347 4.170 0.001 0.000 0.287 162 I C 0.962 177.095 176.117 0.027 0.000 1.049 162 I CA -0.183 61.145 61.300 0.047 0.000 1.381 162 I CB 0.812 38.832 38.000 0.033 0.000 1.409 162 I HN 0.208 nan 8.210 nan 0.000 0.523 163 I N 7.310 127.890 120.570 0.017 0.000 2.396 163 I HA 0.280 4.451 4.170 0.001 0.000 0.289 163 I C 0.111 176.230 176.117 0.004 0.000 1.056 163 I CA 0.126 61.434 61.300 0.013 0.000 1.365 163 I CB 0.757 38.764 38.000 0.011 0.000 1.407 163 I HN 0.436 nan 8.210 nan 0.000 0.509 164 I N 6.323 126.898 120.570 0.009 0.000 2.644 164 I HA 0.321 4.491 4.170 0.001 0.000 0.291 164 I C -0.862 175.264 176.117 0.016 0.000 1.180 164 I CA -0.405 60.898 61.300 0.005 0.000 1.040 164 I CB 1.809 39.810 38.000 0.002 0.000 1.255 164 I HN 0.565 nan 8.210 nan 0.000 0.422 165 E N 7.617 127.826 120.200 0.015 0.000 2.197 165 E HA 0.488 4.838 4.350 0.001 0.000 0.281 165 E C -1.110 175.512 176.600 0.036 0.000 0.995 165 E CA -0.601 55.816 56.400 0.028 0.000 0.808 165 E CB 2.266 31.976 29.700 0.016 0.000 1.093 165 E HN 0.468 nan 8.360 nan 0.000 0.394 166 I N 2.186 122.794 120.570 0.065 0.000 2.420 166 I HA 0.239 4.409 4.170 0.001 0.000 0.282 166 I C 0.283 176.464 176.117 0.107 0.000 1.019 166 I CA -0.330 61.006 61.300 0.060 0.000 1.130 166 I CB 1.580 39.604 38.000 0.040 0.000 1.262 166 I HN 0.691 nan 8.210 nan 0.000 0.454 167 A N 4.751 127.621 122.820 0.084 0.000 2.783 167 A HA -0.092 4.228 4.320 0.001 0.000 0.292 167 A C 1.466 179.163 177.584 0.188 0.000 1.495 167 A CA 1.034 53.138 52.037 0.112 0.000 0.787 167 A CB -1.845 17.210 19.000 0.092 0.000 1.017 167 A HN 1.848 nan 8.150 nan 0.000 0.516 168 G N -2.700 106.163 108.800 0.104 0.000 2.176 168 G HA2 -0.206 3.754 3.960 0.001 0.000 0.253 168 G HA3 -0.206 3.754 3.960 0.001 0.000 0.253 168 G C -0.135 174.708 174.900 -0.093 0.000 0.979 168 G CA 0.943 46.049 45.100 0.010 0.000 0.641 168 G HN 1.747 nan 8.290 nan 0.000 0.530 169 H N -0.095 118.976 119.070 0.001 0.000 2.476 169 H HA 0.632 5.189 4.556 0.001 0.000 0.328 169 H C 0.241 175.570 175.328 0.001 0.000 1.073 169 H CA -0.447 55.602 56.048 0.002 0.000 1.229 169 H CB 1.630 31.393 29.762 0.002 0.000 1.432 169 H HN 0.226 nan 8.280 nan 0.000 0.477 170 K N 2.132 122.575 120.400 0.072 0.000 2.276 170 K HA 0.664 4.985 4.320 0.001 0.000 0.283 170 K C -1.052 175.581 176.600 0.055 0.000 1.044 170 K CA -0.390 55.925 56.287 0.047 0.000 0.944 170 K CB 0.567 33.077 32.500 0.017 0.000 1.012 170 K HN 0.711 nan 8.250 nan 0.000 0.472 171 A N 4.769 127.614 122.820 0.042 0.000 2.475 171 A HA 0.732 5.052 4.320 0.001 0.000 0.301 171 A C -1.234 176.366 177.584 0.028 0.000 1.059 171 A CA -0.855 51.204 52.037 0.036 0.000 0.710 171 A CB 0.919 19.939 19.000 0.034 0.000 1.288 171 A HN 0.675 nan 8.150 nan 0.000 0.408 172 I N 1.974 122.561 120.570 0.027 0.000 2.493 172 I HA 0.608 4.778 4.170 0.001 0.000 0.279 172 I C 0.431 176.567 176.117 0.031 0.000 1.045 172 I CA -0.130 61.186 61.300 0.028 0.000 1.106 172 I CB 1.671 39.686 38.000 0.026 0.000 1.216 172 I HN 0.906 nan 8.210 nan 0.000 0.459 173 G N 3.191 112.012 108.800 0.036 0.000 2.650 173 G HA2 0.379 4.340 3.960 0.001 0.000 0.310 173 G HA3 0.379 4.340 3.960 0.001 0.000 0.310 173 G C -1.105 173.828 174.900 0.054 0.000 1.270 173 G CA -0.409 44.716 45.100 0.041 0.000 0.810 173 G HN 0.227 nan 8.290 nan 0.000 0.493 174 T N 0.424 115.012 114.554 0.056 0.000 2.870 174 T HA 0.471 4.822 4.350 0.001 0.000 0.300 174 T C -0.267 174.476 174.700 0.072 0.000 0.989 174 T CA 0.187 62.332 62.100 0.075 0.000 1.139 174 T CB 1.117 70.025 68.868 0.066 0.000 0.920 174 T HN 0.497 nan 8.240 nan 0.000 0.537 175 V N 5.396 125.372 119.914 0.103 0.000 2.483 175 V HA 0.380 4.501 4.120 0.001 0.000 0.297 175 V C -0.224 175.950 176.094 0.133 0.000 1.027 175 V CA -0.864 61.485 62.300 0.081 0.000 0.855 175 V CB 1.548 33.391 31.823 0.034 0.000 0.995 175 V HN 0.720 nan 8.190 nan 0.000 0.424 176 L N 5.293 126.568 121.223 0.086 0.000 2.275 176 L HA 0.637 4.977 4.340 0.001 0.000 0.288 176 L C -0.515 176.387 176.870 0.054 0.000 1.046 176 L CA -0.695 54.197 54.840 0.087 0.000 0.805 176 L CB 1.646 43.736 42.059 0.052 0.000 1.193 176 L HN 0.332 nan 8.230 nan 0.000 0.426 177 V N 2.593 122.545 119.914 0.064 0.000 2.417 177 V HA 0.908 5.028 4.120 0.001 0.000 0.291 177 V C 0.431 176.496 176.094 -0.048 0.000 1.024 177 V CA -0.187 62.111 62.300 -0.004 0.000 0.861 177 V CB 1.286 33.103 31.823 -0.010 0.000 0.985 177 V HN 1.010 nan 8.190 nan 0.000 0.436 178 G N 5.230 114.001 108.800 -0.048 0.000 2.428 178 G HA2 0.459 4.420 3.960 0.001 0.000 0.304 178 G HA3 0.459 4.420 3.960 0.001 0.000 0.304 178 G C -3.147 171.729 174.900 -0.040 0.000 1.303 178 G CA -0.580 44.488 45.100 -0.053 0.000 0.825 178 G HN 0.383 nan 8.290 nan 0.000 0.484 179 P HA 0.184 nan 4.420 nan 0.000 0.230 179 P C 0.085 177.371 177.300 -0.023 0.000 1.791 179 P CA 0.378 63.463 63.100 -0.025 0.000 1.020 179 P CB -0.051 31.638 31.700 -0.019 0.000 1.977 180 T N 1.631 116.169 114.554 -0.025 0.000 2.882 180 T HA 0.335 4.686 4.350 0.001 0.000 0.287 180 T C -1.344 173.341 174.700 -0.025 0.000 0.992 180 T CA -1.929 60.156 62.100 -0.026 0.000 1.076 180 T CB 0.714 69.566 68.868 -0.026 0.000 0.961 180 T HN -0.025 nan 8.240 nan 0.000 0.490 181 P HA 0.065 nan 4.420 nan 0.000 0.218 181 P C -0.476 176.811 177.300 -0.021 0.000 1.148 181 P CA 0.560 63.647 63.100 -0.022 0.000 0.822 181 P CB 0.204 31.890 31.700 -0.024 0.000 0.784 182 V N -0.876 119.024 119.914 -0.023 0.000 3.007 182 V HA 0.270 4.390 4.120 0.001 0.000 0.311 182 V C -0.492 175.589 176.094 -0.022 0.000 1.120 182 V CA -1.150 61.137 62.300 -0.021 0.000 0.980 182 V CB 2.116 33.926 31.823 -0.020 0.000 1.033 182 V HN -0.169 nan 8.190 nan 0.000 0.429 183 N N 3.986 122.674 118.700 -0.020 0.000 2.470 183 N HA 0.510 5.251 4.740 0.001 0.000 0.268 183 N C -0.567 174.931 175.510 -0.019 0.000 1.136 183 N CA -0.025 53.012 53.050 -0.021 0.000 0.961 183 N CB 1.107 39.582 38.487 -0.021 0.000 1.067 183 N HN 0.773 nan 8.380 nan 0.000 0.468 184 I N -1.191 119.368 120.570 -0.018 0.000 2.545 184 I HA 0.497 4.668 4.170 0.001 0.000 0.292 184 I C -0.790 175.319 176.117 -0.013 0.000 1.040 184 I CA -1.017 60.273 61.300 -0.017 0.000 1.068 184 I CB 1.812 39.800 38.000 -0.020 0.000 1.251 184 I HN 0.042 nan 8.210 nan 0.000 0.424 185 I N 5.049 125.611 120.570 -0.013 0.000 2.297 185 I HA 0.435 4.606 4.170 0.001 0.000 0.291 185 I C 0.986 177.097 176.117 -0.010 0.000 1.033 185 I CA 0.143 61.437 61.300 -0.009 0.000 1.253 185 I CB 0.556 38.550 38.000 -0.010 0.000 1.396 185 I HN 0.889 nan 8.210 nan 0.000 0.476 186 G N 5.833 114.630 108.800 -0.006 0.000 2.537 186 G HA2 0.343 4.304 3.960 0.001 0.000 0.297 186 G HA3 0.343 4.304 3.960 0.001 0.000 0.297 186 G C 0.921 175.819 174.900 -0.003 0.000 1.310 186 G CA -0.525 44.572 45.100 -0.005 0.000 1.027 186 G HN 0.577 nan 8.290 nan 0.000 0.505 187 R N 0.142 120.641 120.500 -0.002 0.000 2.159 187 R HA -0.142 4.198 4.340 0.001 0.000 0.237 187 R C 2.385 178.687 176.300 0.004 0.000 1.131 187 R CA 1.449 57.549 56.100 -0.001 0.000 0.982 187 R CB -0.180 30.120 30.300 0.001 0.000 0.868 187 R HN 0.709 nan 8.270 nan 0.000 0.453 188 N N 1.257 119.961 118.700 0.008 0.000 2.205 188 N HA -0.191 4.550 4.740 0.001 0.000 0.186 188 N C 1.535 177.053 175.510 0.013 0.000 1.015 188 N CA 1.485 54.543 53.050 0.013 0.000 0.862 188 N CB -0.261 38.238 38.487 0.019 0.000 0.986 188 N HN 0.303 nan 8.380 nan 0.000 0.429 189 L N -0.319 120.909 121.223 0.009 0.000 2.470 189 L HA 0.228 4.569 4.340 0.001 0.000 0.219 189 L C 2.449 179.319 176.870 0.001 0.000 1.071 189 L CA -0.019 54.827 54.840 0.009 0.000 0.850 189 L CB -0.135 41.931 42.059 0.010 0.000 1.040 189 L HN -0.009 nan 8.230 nan 0.000 0.475 190 L N 0.312 121.531 121.223 -0.006 0.000 2.046 190 L HA -0.183 4.158 4.340 0.001 0.000 0.208 190 L C 2.839 179.698 176.870 -0.017 0.000 1.077 190 L CA 2.029 56.858 54.840 -0.018 0.000 0.747 190 L CB -0.856 41.191 42.059 -0.019 0.000 0.896 190 L HN 0.442 nan 8.230 nan 0.000 0.432 191 T N -3.475 111.075 114.554 -0.007 0.000 2.833 191 T HA -0.230 4.121 4.350 0.001 0.000 0.269 191 T C 1.745 176.446 174.700 0.001 0.000 1.054 191 T CA 0.970 63.068 62.100 -0.003 0.000 1.135 191 T CB -0.297 68.572 68.868 0.002 0.000 0.869 191 T HN 0.374 nan 8.240 nan 0.000 0.466 192 Q N 0.958 120.763 119.800 0.007 0.000 2.170 192 Q HA 0.048 4.389 4.340 0.001 0.000 0.203 192 Q C 2.334 178.348 176.000 0.024 0.000 0.976 192 Q CA 1.413 57.226 55.803 0.017 0.000 0.858 192 Q CB -0.434 28.317 28.738 0.022 0.000 0.907 192 Q HN 0.855 nan 8.270 nan 0.000 0.433 193 I N -3.998 116.577 120.570 0.007 0.000 3.812 193 I HA 0.355 4.525 4.170 0.001 0.000 0.320 193 I C 0.764 176.859 176.117 -0.038 0.000 1.276 193 I CA 0.424 61.723 61.300 -0.002 0.000 1.164 193 I CB -0.051 37.907 38.000 -0.070 0.000 1.009 193 I HN 0.114 nan 8.210 nan 0.000 0.431 194 G N 1.916 110.704 108.800 -0.020 0.000 2.225 194 G HA2 -0.203 3.758 3.960 0.001 0.000 0.264 194 G HA3 -0.203 3.758 3.960 0.001 0.000 0.264 194 G C 0.292 175.167 174.900 -0.042 0.000 1.060 194 G CA 0.089 45.176 45.100 -0.021 0.000 0.833 194 G HN 0.948 nan 8.290 nan 0.000 0.498 195 A N 0.113 122.902 122.820 -0.051 0.000 2.363 195 A HA 0.864 5.185 4.320 0.001 0.000 0.270 195 A C 0.761 178.326 177.584 -0.031 0.000 1.121 195 A CA 0.942 52.947 52.037 -0.053 0.000 0.800 195 A CB 0.645 19.610 19.000 -0.059 0.000 1.052 195 A HN 1.869 nan 8.150 nan 0.000 0.493 196 T N 0.095 114.632 114.554 -0.027 0.000 2.903 196 T HA 0.647 4.997 4.350 0.001 0.000 0.299 196 T C -0.597 174.099 174.700 -0.007 0.000 1.093 196 T CA -0.701 61.389 62.100 -0.018 0.000 1.002 196 T CB 0.938 69.791 68.868 -0.024 0.000 1.127 196 T HN 0.444 nan 8.240 nan 0.000 0.488 197 L N 2.390 123.619 121.223 0.009 0.000 2.289 197 L HA 0.542 4.883 4.340 0.001 0.000 0.285 197 L C -0.102 176.789 176.870 0.036 0.000 1.049 197 L CA -0.765 54.104 54.840 0.049 0.000 0.804 197 L CB 0.912 43.027 42.059 0.093 0.000 1.195 197 L HN 0.710 nan 8.230 nan 0.000 0.428 198 N N 4.285 123.023 118.700 0.063 0.000 2.225 198 N HA 0.672 5.413 4.740 0.001 0.000 0.298 198 N C -1.221 174.361 175.510 0.121 0.000 1.076 198 N CA -0.324 52.717 53.050 -0.016 0.000 0.792 198 N CB 2.920 41.389 38.487 -0.029 0.000 1.498 198 N HN 0.394 nan 8.380 nan 0.000 0.474 199 F N 0.000 119.937 119.950 -0.022 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 199 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574