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 2cen_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.306 177.300 0.010 0.000 1.155 101 P CA 0.000 63.114 63.100 0.023 0.000 0.800 101 P CB 0.000 31.715 31.700 0.025 0.000 0.726 102 Q N 0.795 120.607 119.800 0.020 0.000 2.333 102 Q HA 0.662 5.010 4.340 0.014 0.000 0.268 102 Q C -1.182 174.836 176.000 0.030 0.000 1.007 102 Q CA -0.621 55.196 55.803 0.023 0.000 0.810 102 Q CB 0.991 29.748 28.738 0.032 0.000 1.264 102 Q HN 0.382 nan 8.270 nan 0.000 0.452 103 I N 3.990 124.573 120.570 0.022 0.000 2.362 103 I HA 0.282 4.461 4.170 0.014 0.000 0.289 103 I C 0.519 176.654 176.117 0.029 0.000 0.994 103 I CA -0.700 60.616 61.300 0.027 0.000 1.158 103 I CB 1.794 39.799 38.000 0.009 0.000 1.315 103 I HN 0.690 nan 8.210 nan 0.000 0.451 104 T N 3.588 118.182 114.554 0.066 0.000 2.816 104 T HA 0.467 4.825 4.350 0.014 0.000 0.282 104 T C 0.430 175.115 174.700 -0.025 0.000 0.993 104 T CA -0.583 61.552 62.100 0.059 0.000 0.994 104 T CB 1.220 70.246 68.868 0.264 0.000 1.025 104 T HN 0.478 nan 8.240 nan 0.000 0.529 105 L N -0.286 120.802 121.223 -0.224 0.000 3.066 105 L HA 0.334 4.683 4.340 0.014 0.000 0.265 105 L C 0.901 177.602 176.870 -0.283 0.000 1.232 105 L CA -0.567 54.129 54.840 -0.240 0.000 1.031 105 L CB -0.224 41.673 42.059 -0.270 0.000 1.379 105 L HN 0.754 nan 8.230 nan 0.000 0.563 106 W N 0.734 122.028 121.300 -0.011 0.000 2.465 106 W HA -0.018 4.651 4.660 0.014 0.000 0.268 106 W C 0.997 177.510 176.519 -0.011 0.000 1.242 106 W CA 0.238 57.576 57.345 -0.011 0.000 1.248 106 W CB -0.009 29.446 29.460 -0.008 0.000 1.118 106 W HN 0.231 nan 8.180 nan 0.000 0.587 107 Q N -0.611 119.282 119.800 0.156 0.000 2.528 107 Q HA 0.451 4.800 4.340 0.014 0.000 0.289 107 Q C -0.400 175.620 176.000 0.034 0.000 1.091 107 Q CA -1.322 54.534 55.803 0.089 0.000 0.797 107 Q CB 1.434 30.226 28.738 0.090 0.000 1.466 107 Q HN -0.159 nan 8.270 nan 0.000 0.436 108 R N 2.096 122.607 120.500 0.019 0.000 2.522 108 R HA 0.080 4.428 4.340 0.014 0.000 0.284 108 R C -1.913 174.388 176.300 0.002 0.000 1.032 108 R CA -0.960 55.140 56.100 -0.000 0.000 1.049 108 R CB -0.031 30.268 30.300 -0.002 0.000 0.956 108 R HN 0.337 nan 8.270 nan 0.000 0.422 109 P HA 0.041 nan 4.420 nan 0.000 0.237 109 P C -0.739 176.557 177.300 -0.006 0.000 1.788 109 P CA 0.243 63.339 63.100 -0.007 0.000 1.061 109 P CB 0.077 31.766 31.700 -0.019 0.000 1.967 110 L N 2.801 124.025 121.223 0.001 0.000 2.305 110 L HA 0.458 4.806 4.340 0.014 0.000 0.281 110 L C 0.909 177.780 176.870 0.003 0.000 1.085 110 L CA -0.726 54.114 54.840 -0.000 0.000 0.813 110 L CB 1.479 43.539 42.059 0.002 0.000 1.157 110 L HN 0.106 nan 8.230 nan 0.000 0.436 111 V N -0.616 119.299 119.914 0.000 0.000 3.160 111 V HA 0.615 4.743 4.120 0.014 0.000 0.310 111 V C -0.163 175.934 176.094 0.005 0.000 1.181 111 V CA -0.683 61.620 62.300 0.004 0.000 1.047 111 V CB 1.953 33.777 31.823 0.001 0.000 1.068 111 V HN 0.620 nan 8.190 nan 0.000 0.441 112 T N 3.694 118.253 114.554 0.010 0.000 2.845 112 T HA 0.712 5.070 4.350 0.014 0.000 0.288 112 T C -0.027 174.680 174.700 0.012 0.000 0.980 112 T CA 0.053 62.159 62.100 0.009 0.000 1.071 112 T CB 0.621 69.495 68.868 0.011 0.000 0.941 112 T HN 0.941 nan 8.240 nan 0.000 0.487 113 I N -0.349 120.225 120.570 0.007 0.000 2.957 113 I HA 0.776 4.954 4.170 0.014 0.000 0.310 113 I C -0.702 175.417 176.117 0.004 0.000 1.063 113 I CA -1.263 60.041 61.300 0.008 0.000 1.033 113 I CB 2.256 40.258 38.000 0.003 0.000 1.230 113 I HN 0.366 nan 8.210 nan 0.000 0.447 114 K N 4.571 124.973 120.400 0.005 0.000 2.463 114 K HA 0.675 5.004 4.320 0.014 0.000 0.255 114 K C -1.998 174.599 176.600 -0.006 0.000 0.942 114 K CA -0.644 55.642 56.287 -0.001 0.000 0.814 114 K CB 2.277 34.778 32.500 0.002 0.000 1.122 114 K HN 0.841 nan 8.250 nan 0.000 0.425 115 I N 2.528 123.089 120.570 -0.015 0.000 2.607 115 I HA 0.347 4.526 4.170 0.014 0.000 0.290 115 I C 0.277 176.375 176.117 -0.033 0.000 1.129 115 I CA 0.067 61.352 61.300 -0.024 0.000 1.042 115 I CB 1.845 39.825 38.000 -0.032 0.000 1.242 115 I HN 0.884 nan 8.210 nan 0.000 0.421 116 G N 4.696 113.475 108.800 -0.034 0.000 2.305 116 G HA2 -0.138 3.830 3.960 0.014 0.000 0.287 116 G HA3 -0.138 3.830 3.960 0.014 0.000 0.287 116 G C 1.031 175.915 174.900 -0.026 0.000 1.036 116 G CA 0.510 45.588 45.100 -0.036 0.000 0.887 116 G HN 2.086 nan 8.290 nan 0.000 0.505 117 G N -2.302 106.487 108.800 -0.018 0.000 2.168 117 G HA2 -0.239 3.729 3.960 0.014 0.000 0.263 117 G HA3 -0.239 3.729 3.960 0.014 0.000 0.263 117 G C 0.252 175.144 174.900 -0.013 0.000 0.977 117 G CA 1.279 46.371 45.100 -0.013 0.000 0.659 117 G HN 1.145 nan 8.290 nan 0.000 0.533 118 Q N -0.526 119.264 119.800 -0.017 0.000 2.345 118 Q HA 0.673 5.021 4.340 0.014 0.000 0.268 118 Q C 0.369 176.361 176.000 -0.013 0.000 1.054 118 Q CA -0.638 55.156 55.803 -0.016 0.000 0.835 118 Q CB 1.878 30.604 28.738 -0.021 0.000 1.339 118 Q HN 0.377 nan 8.270 nan 0.000 0.447 119 L N 1.716 122.933 121.223 -0.010 0.000 2.334 119 L HA 0.507 4.855 4.340 0.014 0.000 0.277 119 L C 0.194 177.058 176.870 -0.009 0.000 1.075 119 L CA -0.223 54.613 54.840 -0.007 0.000 0.804 119 L CB 0.728 42.785 42.059 -0.003 0.000 1.174 119 L HN 0.346 nan 8.230 nan 0.000 0.438 120 K N 1.905 122.300 120.400 -0.008 0.000 2.509 120 K HA 0.446 4.775 4.320 0.014 0.000 0.266 120 K C -1.261 175.335 176.600 -0.006 0.000 0.987 120 K CA -0.965 55.316 56.287 -0.010 0.000 0.868 120 K CB 2.469 34.960 32.500 -0.014 0.000 1.421 120 K HN 0.392 nan 8.250 nan 0.000 0.444 121 E N 0.909 121.105 120.200 -0.006 0.000 2.197 121 E HA 0.544 4.902 4.350 0.014 0.000 0.281 121 E C -1.142 175.454 176.600 -0.007 0.000 0.995 121 E CA -0.479 55.919 56.400 -0.004 0.000 0.808 121 E CB 1.950 31.648 29.700 -0.004 0.000 1.093 121 E HN 0.628 nan 8.360 nan 0.000 0.394 122 A N 2.876 125.692 122.820 -0.006 0.000 2.556 122 A HA 0.527 4.856 4.320 0.014 0.000 0.294 122 A C -1.479 176.099 177.584 -0.009 0.000 1.091 122 A CA -0.729 51.303 52.037 -0.008 0.000 0.704 122 A CB 1.270 20.265 19.000 -0.008 0.000 1.300 122 A HN 0.451 nan 8.150 nan 0.000 0.406 123 L N 1.654 122.870 121.223 -0.012 0.000 2.264 123 L HA 0.500 4.849 4.340 0.014 0.000 0.289 123 L C -0.691 176.168 176.870 -0.017 0.000 1.044 123 L CA -0.224 54.608 54.840 -0.015 0.000 0.807 123 L CB 0.582 42.630 42.059 -0.017 0.000 1.192 123 L HN 0.586 nan 8.230 nan 0.000 0.425 124 L N 5.153 126.365 121.223 -0.019 0.000 2.385 124 L HA 0.230 4.579 4.340 0.014 0.000 0.281 124 L C -0.313 176.542 176.870 -0.025 0.000 1.106 124 L CA 0.056 54.883 54.840 -0.023 0.000 0.856 124 L CB 0.193 42.236 42.059 -0.026 0.000 1.186 124 L HN 0.592 nan 8.230 nan 0.000 0.453 125 D N 2.194 122.579 120.400 -0.024 0.000 2.446 125 D HA 0.097 4.746 4.640 0.014 0.000 0.251 125 D C 1.246 177.531 176.300 -0.025 0.000 1.137 125 D CA -0.318 53.666 54.000 -0.027 0.000 0.890 125 D CB 1.451 42.236 40.800 -0.026 0.000 1.071 125 D HN 0.588 nan 8.370 nan 0.000 0.528 126 T N -0.336 114.203 114.554 -0.026 0.000 3.007 126 T HA -0.019 4.339 4.350 0.014 0.000 0.270 126 T C 1.674 176.362 174.700 -0.021 0.000 1.107 126 T CA 0.761 62.849 62.100 -0.020 0.000 1.118 126 T CB 0.078 68.936 68.868 -0.018 0.000 0.889 126 T HN 0.293 nan 8.240 nan 0.000 0.506 127 G N 0.593 109.376 108.800 -0.028 0.000 2.985 127 G HA2 0.500 4.469 3.960 0.014 0.000 0.209 127 G HA3 0.500 4.469 3.960 0.014 0.000 0.209 127 G C 0.439 175.321 174.900 -0.030 0.000 1.165 127 G CA 0.022 45.104 45.100 -0.030 0.000 0.776 127 G HN 0.815 nan 8.290 nan 0.000 0.541 128 A N 0.472 123.276 122.820 -0.027 0.000 2.276 128 A HA 0.524 4.853 4.320 0.014 0.000 0.316 128 A C 0.704 178.278 177.584 -0.016 0.000 1.229 128 A CA -0.502 51.520 52.037 -0.025 0.000 0.851 128 A CB 0.823 19.809 19.000 -0.024 0.000 1.165 128 A HN 0.073 nan 8.150 nan 0.000 0.513 129 D N 1.024 121.416 120.400 -0.013 0.000 2.149 129 D HA -0.040 4.608 4.640 0.014 0.000 0.201 129 D C -0.022 176.280 176.300 0.004 0.000 0.972 129 D CA 1.378 55.377 54.000 -0.002 0.000 0.835 129 D CB 0.289 41.090 40.800 0.002 0.000 0.966 129 D HN 0.624 nan 8.370 nan 0.000 0.476 130 D N -0.322 120.080 120.400 0.003 0.000 2.467 130 D HA 0.285 4.933 4.640 0.014 0.000 0.245 130 D C -0.325 175.980 176.300 0.008 0.000 1.038 130 D CA -0.329 53.678 54.000 0.012 0.000 1.038 130 D CB 1.442 42.254 40.800 0.020 0.000 1.278 130 D HN -0.280 nan 8.370 nan 0.000 0.564 131 T N 0.513 115.077 114.554 0.016 0.000 2.758 131 T HA 0.485 4.844 4.350 0.014 0.000 0.285 131 T C -0.319 174.391 174.700 0.017 0.000 0.981 131 T CA -0.505 61.602 62.100 0.012 0.000 0.965 131 T CB 0.999 69.876 68.868 0.016 0.000 0.927 131 T HN 0.038 nan 8.240 nan 0.000 0.448 132 V N 5.281 125.199 119.914 0.007 0.000 2.531 132 V HA 0.544 4.673 4.120 0.014 0.000 0.301 132 V C -0.463 175.629 176.094 -0.004 0.000 1.034 132 V CA -0.862 61.441 62.300 0.006 0.000 0.865 132 V CB 1.757 33.580 31.823 0.001 0.000 0.995 132 V HN 0.729 nan 8.190 nan 0.000 0.424 133 L N 2.759 123.979 121.223 -0.006 0.000 2.333 133 L HA 0.606 4.954 4.340 0.014 0.000 0.269 133 L C 0.310 177.166 176.870 -0.024 0.000 1.010 133 L CA -0.849 53.980 54.840 -0.018 0.000 0.818 133 L CB 2.167 44.210 42.059 -0.025 0.000 1.306 133 L HN 0.595 nan 8.230 nan 0.000 0.430 134 E N 0.580 120.764 120.200 -0.027 0.000 2.422 134 E HA -0.021 4.337 4.350 0.014 0.000 0.260 134 E C -0.379 176.198 176.600 -0.040 0.000 1.108 134 E CA -0.225 56.157 56.400 -0.030 0.000 0.943 134 E CB 0.453 30.138 29.700 -0.026 0.000 0.961 134 E HN 0.340 nan 8.360 nan 0.000 0.443 135 E N 2.533 122.708 120.200 -0.042 0.000 2.900 135 E HA -0.104 4.255 4.350 0.014 0.000 0.259 135 E C -0.697 175.869 176.600 -0.057 0.000 0.918 135 E CA 1.052 57.420 56.400 -0.052 0.000 0.960 135 E CB 0.006 29.678 29.700 -0.046 0.000 0.908 135 E HN 0.452 nan 8.360 nan 0.000 0.511 136 M N 0.958 120.512 119.600 -0.076 0.000 2.949 136 M HA 0.465 4.953 4.480 0.014 0.000 0.270 136 M C -1.164 175.065 176.300 -0.118 0.000 1.221 136 M CA -0.927 54.322 55.300 -0.086 0.000 0.818 136 M CB 1.457 34.002 32.600 -0.092 0.000 1.635 136 M HN 0.111 nan 8.290 nan 0.000 0.492 137 S N 1.339 116.969 115.700 -0.117 0.000 2.462 137 S HA 0.839 5.318 4.470 0.014 0.000 0.294 137 S C -0.825 173.645 174.600 -0.217 0.000 1.144 137 S CA -0.733 57.388 58.200 -0.132 0.000 1.088 137 S CB 0.919 64.078 63.200 -0.068 0.000 1.009 137 S HN 0.498 nan 8.310 nan 0.000 0.484 138 L N 3.081 124.093 121.223 -0.352 0.000 2.371 138 L HA 0.560 4.908 4.340 0.014 0.000 0.262 138 L C -2.439 174.294 176.870 -0.228 0.000 1.006 138 L CA -2.286 52.274 54.840 -0.466 0.000 0.818 138 L CB 2.022 43.436 42.059 -1.074 0.000 1.354 138 L HN 0.404 nan 8.230 nan 0.000 0.415 139 P HA 0.462 nan 4.420 nan 0.000 0.274 139 P C -0.008 177.408 177.300 0.195 0.000 1.237 139 P CA 0.193 63.328 63.100 0.058 0.000 0.793 139 P CB 0.867 32.586 31.700 0.032 0.000 0.977 140 G N 0.589 109.501 108.800 0.187 0.000 2.741 140 G HA2 -0.181 3.788 3.960 0.014 0.000 0.222 140 G HA3 -0.181 3.788 3.960 0.014 0.000 0.222 140 G C -0.764 174.292 174.900 0.259 0.000 1.364 140 G CA -0.771 44.448 45.100 0.199 0.000 0.866 140 G HN 0.655 nan 8.290 nan 0.000 0.555 141 R N -0.236 120.355 120.500 0.152 0.000 2.532 141 R HA 0.602 4.951 4.340 0.014 0.000 0.272 141 R C 0.398 176.705 176.300 0.012 0.000 1.032 141 R CA -0.078 56.056 56.100 0.056 0.000 1.089 141 R CB 0.966 31.231 30.300 -0.058 0.000 1.098 141 R HN 0.727 nan 8.270 nan 0.000 0.526 142 W N 0.564 121.699 121.300 -0.275 0.000 2.820 142 W HA 0.587 5.251 4.660 0.006 0.000 0.350 142 W C -1.057 175.303 176.519 -0.265 0.000 1.116 142 W CA -0.976 56.065 57.345 -0.508 0.000 1.146 142 W CB 0.701 29.575 29.460 -0.977 0.000 1.433 142 W HN 0.131 nan 8.180 nan 0.000 0.561 143 K N 1.905 122.317 120.400 0.020 0.000 2.340 143 K HA 0.504 4.833 4.320 0.014 0.000 0.244 143 K C -2.471 174.243 176.600 0.191 0.000 0.973 143 K CA -2.099 54.163 56.287 -0.043 0.000 0.828 143 K CB 2.363 34.842 32.500 -0.035 0.000 1.226 143 K HN 0.188 nan 8.250 nan 0.000 0.437 144 P HA 0.293 nan 4.420 nan 0.000 0.278 144 P C -1.017 176.361 177.300 0.130 0.000 1.238 144 P CA -0.324 62.902 63.100 0.210 0.000 0.794 144 P CB 1.247 33.018 31.700 0.118 0.000 0.955 145 K N 2.162 122.642 120.400 0.133 0.000 2.557 145 K HA 0.486 4.814 4.320 0.014 0.000 0.261 145 K C -1.195 175.469 176.600 0.107 0.000 0.932 145 K CA -0.683 55.664 56.287 0.100 0.000 0.829 145 K CB 1.476 34.029 32.500 0.089 0.000 1.358 145 K HN 0.311 nan 8.250 nan 0.000 0.430 146 M N 5.472 125.145 119.600 0.120 0.000 2.227 146 M HA 0.434 4.922 4.480 0.014 0.000 0.335 146 M C -0.381 176.076 176.300 0.261 0.000 1.053 146 M CA -0.727 54.683 55.300 0.183 0.000 0.973 146 M CB 0.797 33.483 32.600 0.144 0.000 1.623 146 M HN 0.577 nan 8.290 nan 0.000 0.434 147 I N -0.145 120.564 120.570 0.231 0.000 2.509 147 I HA 0.939 5.118 4.170 0.014 0.000 0.293 147 I C 0.079 176.122 176.117 -0.123 0.000 1.020 147 I CA -0.825 60.537 61.300 0.103 0.000 1.088 147 I CB 2.153 40.167 38.000 0.023 0.000 1.267 147 I HN 0.643 nan 8.210 nan 0.000 0.430 148 G N 3.017 111.493 108.800 -0.541 0.000 2.379 148 G HA2 0.718 4.687 3.960 0.014 0.000 0.327 148 G HA3 0.718 4.687 3.960 0.014 0.000 0.327 148 G C -0.479 174.070 174.900 -0.584 0.000 1.145 148 G CA -0.589 43.755 45.100 -1.261 0.000 0.905 148 G HN 1.053 nan 8.290 nan 0.000 0.466 149 G N 0.222 108.753 108.800 -0.447 0.000 3.222 149 G HA2 0.435 4.404 3.960 0.014 0.000 0.263 149 G HA3 0.435 4.404 3.960 0.014 0.000 0.263 149 G C 0.858 175.647 174.900 -0.185 0.000 1.312 149 G CA -0.609 44.348 45.100 -0.238 0.000 0.934 149 G HN 0.381 nan 8.290 nan 0.000 0.577 150 I N 0.927 121.430 120.570 -0.113 0.000 2.194 150 I HA -0.125 4.053 4.170 0.014 0.000 0.246 150 I C 2.541 178.624 176.117 -0.057 0.000 1.093 150 I CA 2.195 63.450 61.300 -0.075 0.000 1.355 150 I CB -0.887 37.081 38.000 -0.054 0.000 1.046 150 I HN 0.542 nan 8.210 nan 0.000 0.413 151 G N -0.746 108.022 108.800 -0.053 0.000 3.189 151 G HA2 0.459 4.428 3.960 0.014 0.000 0.225 151 G HA3 0.459 4.428 3.960 0.014 0.000 0.225 151 G C 0.695 175.592 174.900 -0.006 0.000 1.159 151 G CA 0.585 45.671 45.100 -0.024 0.000 0.763 151 G HN 0.685 nan 8.290 nan 0.000 0.549 152 G N -0.707 108.070 108.800 -0.039 0.000 2.298 152 G HA2 0.161 4.130 3.960 0.014 0.000 0.309 152 G HA3 0.161 4.130 3.960 0.014 0.000 0.309 152 G C -1.106 173.756 174.900 -0.064 0.000 1.279 152 G CA -1.097 44.028 45.100 0.043 0.000 1.042 152 G HN 0.154 nan 8.290 nan 0.000 0.480 153 F N 0.630 120.581 119.950 0.002 0.000 2.483 153 F HA 0.850 5.384 4.527 0.011 0.000 0.329 153 F C 1.009 176.811 175.800 0.004 0.000 1.064 153 F CA -0.445 57.558 58.000 0.004 0.000 0.986 153 F CB 1.809 40.813 39.000 0.006 0.000 1.218 153 F HN 0.649 nan 8.300 nan 0.000 0.484 154 I N -0.702 119.980 120.570 0.187 0.000 2.865 154 I HA 0.541 4.720 4.170 0.014 0.000 0.302 154 I C -1.137 175.046 176.117 0.109 0.000 1.140 154 I CA -1.170 60.194 61.300 0.108 0.000 1.021 154 I CB 2.125 40.152 38.000 0.046 0.000 1.233 154 I HN 0.279 nan 8.210 nan 0.000 0.427 155 K N 4.326 124.772 120.400 0.076 0.000 2.172 155 K HA 0.655 4.983 4.320 0.014 0.000 0.276 155 K C -0.910 175.709 176.600 0.032 0.000 1.013 155 K CA -0.251 56.077 56.287 0.069 0.000 0.913 155 K CB 1.614 34.153 32.500 0.064 0.000 1.055 155 K HN 0.732 nan 8.250 nan 0.000 0.461 156 V N 0.978 120.911 119.914 0.033 0.000 3.160 156 V HA 0.652 4.781 4.120 0.014 0.000 0.310 156 V C -0.656 175.410 176.094 -0.046 0.000 1.181 156 V CA -1.254 61.035 62.300 -0.018 0.000 1.047 156 V CB 1.784 33.613 31.823 0.010 0.000 1.068 156 V HN 0.706 nan 8.190 nan 0.000 0.441 157 R N 1.459 121.860 120.500 -0.165 0.000 2.294 157 R HA 0.491 4.840 4.340 0.014 0.000 0.319 157 R C -0.721 175.544 176.300 -0.059 0.000 0.984 157 R CA -0.429 55.497 56.100 -0.290 0.000 0.861 157 R CB 1.797 31.569 30.300 -0.881 0.000 1.104 157 R HN 0.887 nan 8.270 nan 0.000 0.451 158 Q N 3.393 123.212 119.800 0.032 0.000 2.340 158 Q HA 0.224 4.573 4.340 0.014 0.000 0.259 158 Q C -1.474 174.489 176.000 -0.062 0.000 0.964 158 Q CA -0.476 55.353 55.803 0.043 0.000 0.900 158 Q CB 0.761 29.544 28.738 0.074 0.000 1.228 158 Q HN 0.499 nan 8.270 nan 0.000 0.449 159 Y N 2.229 122.597 120.300 0.113 0.000 2.352 159 Y HA 0.340 4.897 4.550 0.011 0.000 0.339 159 Y C -0.169 175.774 175.900 0.072 0.000 0.992 159 Y CA -0.779 57.385 58.100 0.107 0.000 1.100 159 Y CB 1.528 40.035 38.460 0.079 0.000 1.192 159 Y HN 0.567 nan 8.280 nan 0.000 0.458 160 D N 1.734 122.248 120.400 0.190 0.000 2.268 160 D HA 0.166 4.814 4.640 0.014 0.000 0.249 160 D C -0.330 176.035 176.300 0.109 0.000 1.008 160 D CA -0.538 53.535 54.000 0.121 0.000 0.939 160 D CB 1.554 42.401 40.800 0.078 0.000 1.170 160 D HN 0.611 nan 8.370 nan 0.000 0.468 161 Q N 0.155 120.002 119.800 0.078 0.000 2.451 161 Q HA -0.170 4.178 4.340 0.014 0.000 0.305 161 Q C -0.927 175.109 176.000 0.060 0.000 1.345 161 Q CA 0.279 56.118 55.803 0.060 0.000 0.854 161 Q CB -0.607 28.163 28.738 0.052 0.000 1.162 161 Q HN 0.338 nan 8.270 nan 0.000 0.440 162 I N 1.518 122.124 120.570 0.061 0.000 2.353 162 I HA 0.197 4.375 4.170 0.014 0.000 0.293 162 I C 0.399 176.531 176.117 0.025 0.000 0.992 162 I CA -0.721 60.604 61.300 0.042 0.000 1.268 162 I CB 1.073 39.097 38.000 0.039 0.000 1.387 162 I HN 0.262 nan 8.210 nan 0.000 0.478 163 L N 8.363 129.595 121.223 0.014 0.000 2.367 163 L HA 0.484 4.832 4.340 0.014 0.000 0.275 163 L C -0.493 176.381 176.870 0.006 0.000 1.129 163 L CA 0.466 55.313 54.840 0.011 0.000 0.839 163 L CB 0.438 42.502 42.059 0.008 0.000 1.133 163 L HN 0.552 nan 8.230 nan 0.000 0.453 164 I N 4.018 124.595 120.570 0.012 0.000 2.680 164 I HA 0.359 4.538 4.170 0.014 0.000 0.291 164 I C -1.318 174.811 176.117 0.020 0.000 1.244 164 I CA -0.460 60.846 61.300 0.010 0.000 1.042 164 I CB 1.753 39.759 38.000 0.009 0.000 1.277 164 I HN 0.735 nan 8.210 nan 0.000 0.423 165 E N 7.359 127.571 120.200 0.020 0.000 2.175 165 E HA 0.581 4.939 4.350 0.014 0.000 0.278 165 E C -1.400 175.224 176.600 0.040 0.000 0.969 165 E CA -0.724 55.696 56.400 0.034 0.000 0.796 165 E CB 1.630 31.345 29.700 0.025 0.000 1.104 165 E HN 0.525 nan 8.360 nan 0.000 0.395 166 I N 4.030 124.638 120.570 0.064 0.000 2.439 166 I HA 0.177 4.355 4.170 0.014 0.000 0.283 166 I C -0.252 175.915 176.117 0.085 0.000 1.023 166 I CA -0.771 60.559 61.300 0.050 0.000 1.100 166 I CB 1.356 39.371 38.000 0.025 0.000 1.238 166 I HN 0.729 nan 8.210 nan 0.000 0.445 167 C N 5.147 124.489 119.300 0.069 0.000 4.365 167 C HA -0.168 4.301 4.460 0.014 0.000 0.299 167 C C 1.671 176.772 174.990 0.185 0.000 1.409 167 C CA 0.790 59.867 59.018 0.098 0.000 2.007 167 C CB -2.397 25.382 27.740 0.065 0.000 1.264 167 C HN 1.314 nan 8.230 nan 0.000 0.777 168 G N -1.469 107.405 108.800 0.122 0.000 2.225 168 G HA2 -0.259 3.710 3.960 0.014 0.000 0.254 168 G HA3 -0.259 3.710 3.960 0.014 0.000 0.254 168 G C -0.255 174.666 174.900 0.036 0.000 0.988 168 G CA 0.664 45.806 45.100 0.070 0.000 0.625 168 G HN 0.843 nan 8.290 nan 0.000 0.527 169 H N 1.487 120.559 119.070 0.003 0.000 2.668 169 H HA 0.541 5.105 4.556 0.014 0.000 0.303 169 H C 0.613 175.943 175.328 0.003 0.000 1.074 169 H CA 0.049 56.099 56.048 0.003 0.000 1.406 169 H CB 0.783 30.547 29.762 0.004 0.000 1.442 169 H HN 0.270 nan 8.280 nan 0.000 0.482 170 K N 2.220 122.658 120.400 0.064 0.000 2.249 170 K HA 0.634 4.962 4.320 0.014 0.000 0.280 170 K C -0.392 176.241 176.600 0.054 0.000 1.033 170 K CA -0.453 55.861 56.287 0.044 0.000 0.946 170 K CB 1.161 33.669 32.500 0.013 0.000 1.005 170 K HN 0.656 nan 8.250 nan 0.000 0.469 171 A N 3.264 126.110 122.820 0.043 0.000 2.556 171 A HA 0.743 5.071 4.320 0.014 0.000 0.294 171 A C -1.120 176.482 177.584 0.029 0.000 1.091 171 A CA -0.828 51.232 52.037 0.038 0.000 0.704 171 A CB 1.118 20.142 19.000 0.039 0.000 1.300 171 A HN 0.676 nan 8.150 nan 0.000 0.406 172 I N 1.246 121.833 120.570 0.029 0.000 2.531 172 I HA 0.597 4.776 4.170 0.014 0.000 0.283 172 I C 0.346 176.482 176.117 0.032 0.000 1.083 172 I CA -0.119 61.198 61.300 0.028 0.000 1.071 172 I CB 1.824 39.839 38.000 0.026 0.000 1.210 172 I HN 0.961 nan 8.210 nan 0.000 0.450 173 G N 3.226 112.048 108.800 0.037 0.000 2.650 173 G HA2 0.403 4.371 3.960 0.014 0.000 0.310 173 G HA3 0.403 4.371 3.960 0.014 0.000 0.310 173 G C -1.172 173.761 174.900 0.055 0.000 1.270 173 G CA -0.386 44.739 45.100 0.042 0.000 0.810 173 G HN 0.240 nan 8.290 nan 0.000 0.493 174 T N 0.511 115.100 114.554 0.057 0.000 2.814 174 T HA 0.494 4.853 4.350 0.014 0.000 0.297 174 T C -0.301 174.445 174.700 0.077 0.000 0.956 174 T CA 0.106 62.252 62.100 0.076 0.000 1.123 174 T CB 1.168 70.075 68.868 0.066 0.000 0.902 174 T HN 0.461 nan 8.240 nan 0.000 0.528 175 V N 5.395 125.375 119.914 0.110 0.000 2.531 175 V HA 0.434 4.563 4.120 0.014 0.000 0.301 175 V C -0.169 176.015 176.094 0.150 0.000 1.034 175 V CA -0.887 61.471 62.300 0.096 0.000 0.865 175 V CB 1.615 33.475 31.823 0.063 0.000 0.995 175 V HN 0.722 nan 8.190 nan 0.000 0.424 176 L N 4.914 126.198 121.223 0.101 0.000 2.343 176 L HA 0.748 5.096 4.340 0.014 0.000 0.275 176 L C -0.653 176.264 176.870 0.077 0.000 1.056 176 L CA -0.844 54.057 54.840 0.103 0.000 0.804 176 L CB 1.848 43.943 42.059 0.060 0.000 1.203 176 L HN 0.324 nan 8.230 nan 0.000 0.440 177 V N 1.227 121.185 119.914 0.074 0.000 2.588 177 V HA 0.938 5.067 4.120 0.014 0.000 0.304 177 V C 0.234 176.305 176.094 -0.037 0.000 1.042 177 V CA -0.263 62.046 62.300 0.016 0.000 0.877 177 V CB 1.468 33.309 31.823 0.030 0.000 0.996 177 V HN 1.016 nan 8.190 nan 0.000 0.425 178 G N 4.516 113.293 108.800 -0.039 0.000 2.428 178 G HA2 0.467 4.435 3.960 0.014 0.000 0.304 178 G HA3 0.467 4.435 3.960 0.014 0.000 0.304 178 G C -3.101 171.780 174.900 -0.032 0.000 1.303 178 G CA -0.519 44.554 45.100 -0.046 0.000 0.825 178 G HN 0.417 nan 8.290 nan 0.000 0.484 179 P HA 0.173 nan 4.420 nan 0.000 0.232 179 P C 0.195 177.486 177.300 -0.015 0.000 1.738 179 P CA 0.412 63.501 63.100 -0.018 0.000 0.948 179 P CB -0.199 31.493 31.700 -0.012 0.000 1.943 180 T N 1.302 115.846 114.554 -0.018 0.000 2.909 180 T HA 0.307 4.666 4.350 0.014 0.000 0.289 180 T C -1.360 173.329 174.700 -0.018 0.000 1.005 180 T CA -1.847 60.243 62.100 -0.018 0.000 1.084 180 T CB 0.712 69.569 68.868 -0.018 0.000 0.975 180 T HN -0.035 nan 8.240 nan 0.000 0.509 181 P HA 0.060 nan 4.420 nan 0.000 0.218 181 P C -0.197 177.094 177.300 -0.016 0.000 1.149 181 P CA 0.646 63.736 63.100 -0.017 0.000 0.817 181 P CB 0.043 31.732 31.700 -0.018 0.000 0.785 182 V N -5.894 114.010 119.914 -0.017 0.000 3.178 182 V HA 0.469 4.597 4.120 0.014 0.000 0.302 182 V C -1.140 174.944 176.094 -0.017 0.000 1.262 182 V CA -1.431 60.860 62.300 -0.016 0.000 1.030 182 V CB 1.729 33.542 31.823 -0.015 0.000 1.074 182 V HN -0.286 nan 8.190 nan 0.000 0.438 183 N N 1.810 120.501 118.700 -0.015 0.000 2.468 183 N HA 0.524 5.272 4.740 0.014 0.000 0.265 183 N C -0.755 174.746 175.510 -0.014 0.000 1.199 183 N CA 0.291 53.332 53.050 -0.015 0.000 0.928 183 N CB 0.880 39.359 38.487 -0.014 0.000 1.059 183 N HN 0.728 nan 8.380 nan 0.000 0.467 184 I N 3.120 123.682 120.570 -0.014 0.000 2.436 184 I HA 0.297 4.476 4.170 0.014 0.000 0.289 184 I C -0.304 175.807 176.117 -0.010 0.000 1.010 184 I CA -0.756 60.535 61.300 -0.014 0.000 1.098 184 I CB 1.759 39.748 38.000 -0.018 0.000 1.266 184 I HN 0.149 nan 8.210 nan 0.000 0.434 185 I N 5.453 126.016 120.570 -0.011 0.000 2.307 185 I HA 0.366 4.544 4.170 0.014 0.000 0.289 185 I C 0.825 176.936 176.117 -0.010 0.000 1.021 185 I CA 0.006 61.301 61.300 -0.008 0.000 1.224 185 I CB 0.625 38.619 38.000 -0.010 0.000 1.376 185 I HN 0.612 nan 8.210 nan 0.000 0.470 186 G N 5.621 114.417 108.800 -0.005 0.000 2.537 186 G HA2 0.371 4.339 3.960 0.014 0.000 0.297 186 G HA3 0.371 4.339 3.960 0.014 0.000 0.297 186 G C 0.890 175.788 174.900 -0.004 0.000 1.310 186 G CA -0.537 44.559 45.100 -0.006 0.000 1.027 186 G HN 0.573 nan 8.290 nan 0.000 0.505 187 R N 0.144 120.641 120.500 -0.004 0.000 2.159 187 R HA -0.148 4.200 4.340 0.014 0.000 0.237 187 R C 2.389 178.691 176.300 0.004 0.000 1.131 187 R CA 1.467 57.566 56.100 -0.001 0.000 0.982 187 R CB -0.175 30.125 30.300 -0.001 0.000 0.868 187 R HN 0.716 nan 8.270 nan 0.000 0.453 188 N N 1.219 119.924 118.700 0.008 0.000 2.205 188 N HA -0.196 4.552 4.740 0.014 0.000 0.186 188 N C 1.537 177.055 175.510 0.014 0.000 1.015 188 N CA 1.480 54.538 53.050 0.014 0.000 0.862 188 N CB -0.251 38.248 38.487 0.020 0.000 0.986 188 N HN 0.307 nan 8.380 nan 0.000 0.429 189 L N -0.208 121.022 121.223 0.010 0.000 2.408 189 L HA 0.219 4.567 4.340 0.014 0.000 0.215 189 L C 2.416 179.287 176.870 0.002 0.000 1.081 189 L CA 0.003 54.849 54.840 0.011 0.000 0.840 189 L CB -0.124 41.942 42.059 0.012 0.000 1.002 189 L HN -0.006 nan 8.230 nan 0.000 0.468 190 L N 0.188 121.408 121.223 -0.006 0.000 2.131 190 L HA -0.175 4.174 4.340 0.014 0.000 0.210 190 L C 2.799 179.661 176.870 -0.013 0.000 1.092 190 L CA 1.899 56.729 54.840 -0.017 0.000 0.759 190 L CB -0.935 41.113 42.059 -0.018 0.000 0.903 190 L HN 0.442 nan 8.230 nan 0.000 0.435 191 T N -3.637 110.916 114.554 -0.003 0.000 2.821 191 T HA -0.204 4.154 4.350 0.014 0.000 0.267 191 T C 1.783 176.488 174.700 0.008 0.000 1.046 191 T CA 0.823 62.924 62.100 0.002 0.000 1.139 191 T CB -0.249 68.622 68.868 0.006 0.000 0.871 191 T HN 0.345 nan 8.240 nan 0.000 0.454 192 Q N 0.940 120.747 119.800 0.013 0.000 2.170 192 Q HA 0.034 4.382 4.340 0.014 0.000 0.203 192 Q C 2.319 178.340 176.000 0.035 0.000 0.976 192 Q CA 1.449 57.266 55.803 0.024 0.000 0.858 192 Q CB -0.421 28.333 28.738 0.027 0.000 0.907 192 Q HN 0.850 nan 8.270 nan 0.000 0.433 193 I N -4.090 116.492 120.570 0.020 0.000 3.812 193 I HA 0.335 4.513 4.170 0.014 0.000 0.320 193 I C 0.802 176.913 176.117 -0.010 0.000 1.276 193 I CA 0.503 61.815 61.300 0.021 0.000 1.164 193 I CB -0.071 37.893 38.000 -0.061 0.000 1.009 193 I HN 0.127 nan 8.210 nan 0.000 0.431 194 G N 1.515 110.314 108.800 -0.002 0.000 2.198 194 G HA2 -0.298 3.671 3.960 0.014 0.000 0.257 194 G HA3 -0.298 3.671 3.960 0.014 0.000 0.257 194 G C 0.175 175.059 174.900 -0.027 0.000 1.042 194 G CA 0.096 45.194 45.100 -0.004 0.000 0.791 194 G HN 0.600 nan 8.290 nan 0.000 0.502 195 C N 1.561 120.837 119.300 -0.040 0.000 2.536 195 C HA 0.870 5.338 4.460 0.014 0.000 0.396 195 C C 1.115 176.093 174.990 -0.021 0.000 1.279 195 C CA 0.867 59.859 59.018 -0.043 0.000 2.148 195 C CB 0.067 27.776 27.740 -0.052 0.000 2.584 195 C HN 1.205 nan 8.230 nan 0.000 0.579 196 T N 4.187 118.732 114.554 -0.016 0.000 2.864 196 T HA 0.588 4.947 4.350 0.014 0.000 0.299 196 T C -1.003 173.702 174.700 0.009 0.000 1.166 196 T CA -0.802 61.296 62.100 -0.003 0.000 1.007 196 T CB 0.879 69.743 68.868 -0.006 0.000 1.219 196 T HN 0.618 nan 8.240 nan 0.000 0.506 197 L N 1.847 123.087 121.223 0.028 0.000 2.309 197 L HA 0.604 4.953 4.340 0.014 0.000 0.282 197 L C -0.059 176.860 176.870 0.082 0.000 1.036 197 L CA -0.893 53.988 54.840 0.068 0.000 0.806 197 L CB 1.187 43.307 42.059 0.102 0.000 1.220 197 L HN 0.693 nan 8.230 nan 0.000 0.429 198 N N 3.405 122.176 118.700 0.119 0.000 2.264 198 N HA 0.671 5.420 4.740 0.014 0.000 0.288 198 N C -1.281 174.353 175.510 0.207 0.000 1.094 198 N CA -0.328 52.760 53.050 0.065 0.000 0.817 198 N CB 2.994 41.489 38.487 0.014 0.000 1.604 198 N HN 0.433 nan 8.380 nan 0.000 0.473 199 F N 0.000 119.941 119.950 -0.015 0.000 2.286 199 F HA 0.000 4.536 4.527 0.014 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 199 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574