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 3b7y_1_B DATA FIRST_RESID 102 DATA SEQUENCE ATCAVEVFGL LEDEENSRIV RVRVIAGIGL AKKDILGASD PYVRVTLYDP DATA SEQUENCE MNGVLTSVQT KTIKKSLNPK WNEEILFRVH PQQHRLLFEV FDENRLTRDD DATA SEQUENCE FLGQVDVPLY PLPTENXXXX XPYTFKDFVL HPRSHKSRVK GYLRLKMTYL DATA SEQUENCE P 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 102 A HA 0.000 nan 4.320 nan 0.000 0.244 102 A C 0.000 177.580 177.584 -0.007 0.000 1.274 102 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 102 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 103 T N -1.169 113.378 114.554 -0.012 0.000 3.023 103 T HA 0.254 4.668 4.350 0.107 0.000 0.253 103 T C 0.085 174.773 174.700 -0.020 0.000 1.038 103 T CA 0.989 63.081 62.100 -0.014 0.000 0.962 103 T CB -0.309 68.550 68.868 -0.015 0.000 1.018 103 T HN 0.740 nan 8.240 nan 0.000 0.521 104 C N 1.846 121.131 119.300 -0.025 0.000 2.293 104 C HA 0.843 5.367 4.460 0.107 0.000 0.323 104 C C 1.721 176.694 174.990 -0.028 0.000 1.240 104 C CA -0.494 58.502 59.018 -0.036 0.000 1.497 104 C CB -0.061 27.645 27.740 -0.056 0.000 2.171 104 C HN 0.504 nan 8.230 nan 0.000 0.465 105 A N 4.433 127.239 122.820 -0.024 0.000 1.935 105 A HA 0.298 4.682 4.320 0.107 0.000 0.214 105 A C 0.567 178.141 177.584 -0.016 0.000 1.178 105 A CA 1.015 53.045 52.037 -0.012 0.000 0.640 105 A CB 0.033 19.030 19.000 -0.006 0.000 0.825 105 A HN 0.793 nan 8.150 nan 0.000 0.447 106 V N 1.395 121.287 119.914 -0.036 0.000 2.488 106 V HA 0.242 4.426 4.120 0.107 0.000 0.293 106 V C -0.972 175.053 176.094 -0.114 0.000 1.027 106 V CA -0.787 61.484 62.300 -0.048 0.000 0.862 106 V CB 1.470 33.275 31.823 -0.030 0.000 1.008 106 V HN 0.510 nan 8.190 nan 0.000 0.428 107 E N 2.825 122.913 120.200 -0.187 0.000 2.319 107 E HA 0.591 5.005 4.350 0.107 0.000 0.268 107 E C -1.002 175.280 176.600 -0.531 0.000 1.050 107 E CA -0.631 55.519 56.400 -0.417 0.000 0.878 107 E CB 2.263 31.553 29.700 -0.684 0.000 1.066 107 E HN 0.426 nan 8.360 nan 0.000 0.406 108 V N 3.329 122.911 119.914 -0.553 0.000 2.417 108 V HA 0.333 4.517 4.120 0.107 0.000 0.291 108 V C -0.686 175.073 176.094 -0.558 0.000 1.024 108 V CA -0.558 61.493 62.300 -0.415 0.000 0.861 108 V CB 0.206 31.918 31.823 -0.185 0.000 0.985 108 V HN 0.488 nan 8.190 nan 0.000 0.436 109 F N 2.096 121.926 119.950 -0.200 0.000 2.518 109 F HA 0.913 5.499 4.527 0.098 0.000 0.338 109 F C 1.205 177.031 175.800 0.043 0.000 1.065 109 F CA 0.707 58.630 58.000 -0.129 0.000 1.012 109 F CB 1.464 40.297 39.000 -0.279 0.000 1.297 109 F HN 0.810 nan 8.300 nan 0.000 0.489 110 G N 0.098 109.080 108.800 0.303 0.000 2.754 110 G HA2 -0.222 3.802 3.960 0.107 0.000 0.241 110 G HA3 -0.222 3.802 3.960 0.107 0.000 0.241 110 G C -0.829 174.118 174.900 0.078 0.000 1.281 110 G CA -0.654 44.562 45.100 0.194 0.000 0.971 110 G HN 0.632 nan 8.290 nan 0.000 0.569 111 L N 1.906 123.152 121.223 0.039 0.000 2.462 111 L HA 0.287 4.692 4.340 0.107 0.000 0.272 111 L C 1.825 178.702 176.870 0.011 0.000 1.166 111 L CA -0.260 54.588 54.840 0.014 0.000 0.880 111 L CB 0.577 42.619 42.059 -0.027 0.000 1.142 111 L HN 0.476 nan 8.230 nan 0.000 0.473 112 L N 2.330 123.560 121.223 0.011 0.000 2.446 112 L HA 0.131 4.536 4.340 0.107 0.000 0.219 112 L C 0.578 177.442 176.870 -0.009 0.000 1.116 112 L CA 0.560 55.398 54.840 -0.004 0.000 0.844 112 L CB -0.040 42.020 42.059 0.003 0.000 0.970 112 L HN 0.677 nan 8.230 nan 0.000 0.457 113 E N -0.295 119.905 120.200 0.001 0.000 2.227 113 E HA 0.110 4.525 4.350 0.107 0.000 0.268 113 E C -0.851 175.751 176.600 0.003 0.000 0.907 113 E CA -0.734 55.667 56.400 0.002 0.000 0.786 113 E CB 1.764 31.471 29.700 0.011 0.000 1.191 113 E HN -0.140 nan 8.360 nan 0.000 0.411 114 D N 2.970 123.372 120.400 0.003 0.000 2.542 114 D HA -0.040 4.664 4.640 0.107 0.000 0.242 114 D C -0.514 175.797 176.300 0.018 0.000 1.207 114 D CA 0.502 54.506 54.000 0.007 0.000 1.172 114 D CB -0.165 40.639 40.800 0.007 0.000 1.126 114 D HN 0.317 nan 8.370 nan 0.000 0.500 115 E N 1.000 121.214 120.200 0.022 0.000 2.390 115 E HA 0.023 4.437 4.350 0.107 0.000 0.261 115 E C 0.349 176.993 176.600 0.073 0.000 1.076 115 E CA -0.322 56.113 56.400 0.059 0.000 0.905 115 E CB 0.963 30.720 29.700 0.094 0.000 0.984 115 E HN 0.372 nan 8.360 nan 0.000 0.427 116 E N 1.772 122.020 120.200 0.081 0.000 2.465 116 E HA -0.143 4.272 4.350 0.107 0.000 0.260 116 E C -0.410 176.251 176.600 0.103 0.000 0.980 116 E CA 0.112 56.551 56.400 0.066 0.000 0.927 116 E CB 0.139 29.863 29.700 0.039 0.000 0.934 116 E HN 0.441 nan 8.360 nan 0.000 0.459 117 N N 1.107 119.846 118.700 0.065 0.000 2.909 117 N HA -0.200 4.604 4.740 0.107 0.000 0.242 117 N C -0.606 174.977 175.510 0.122 0.000 0.975 117 N CA 1.281 54.371 53.050 0.067 0.000 0.921 117 N CB -1.914 36.597 38.487 0.039 0.000 1.112 117 N HN 0.524 nan 8.380 nan 0.000 0.581 118 S N -0.040 115.715 115.700 0.091 0.000 2.603 118 S HA 0.671 5.206 4.470 0.107 0.000 0.268 118 S C 0.401 175.007 174.600 0.010 0.000 1.317 118 S CA -0.407 57.792 58.200 -0.000 0.000 1.012 118 S CB 2.179 65.327 63.200 -0.088 0.000 0.926 118 S HN 0.259 nan 8.310 nan 0.000 0.539 119 R N 0.207 120.726 120.500 0.030 0.000 2.836 119 R HA 0.558 4.963 4.340 0.107 0.000 0.269 119 R C -1.122 175.305 176.300 0.213 0.000 1.010 119 R CA -0.803 55.335 56.100 0.062 0.000 0.930 119 R CB 1.553 31.764 30.300 -0.148 0.000 1.218 119 R HN 0.622 nan 8.270 nan 0.000 0.473 120 I N 1.683 122.407 120.570 0.257 0.000 2.339 120 I HA 0.262 4.496 4.170 0.107 0.000 0.290 120 I C -0.218 176.085 176.117 0.311 0.000 0.994 120 I CA -0.888 60.558 61.300 0.242 0.000 1.191 120 I CB 1.899 39.980 38.000 0.135 0.000 1.343 120 I HN 0.172 nan 8.210 nan 0.000 0.458 121 V N 7.719 127.754 119.914 0.203 0.000 2.472 121 V HA 0.421 4.605 4.120 0.107 0.000 0.290 121 V C -0.032 176.084 176.094 0.036 0.000 1.037 121 V CA -0.533 61.712 62.300 -0.090 0.000 0.908 121 V CB 1.736 33.388 31.823 -0.286 0.000 0.985 121 V HN 0.773 nan 8.190 nan 0.000 0.454 122 R N 5.195 125.688 120.500 -0.012 0.000 2.198 122 R HA 0.549 4.953 4.340 0.107 0.000 0.339 122 R C -1.498 174.839 176.300 0.061 0.000 1.020 122 R CA -0.437 55.691 56.100 0.047 0.000 0.864 122 R CB 1.267 31.592 30.300 0.042 0.000 1.105 122 R HN 0.628 nan 8.270 nan 0.000 0.463 123 V N 6.084 126.081 119.914 0.137 0.000 2.333 123 V HA 0.300 4.485 4.120 0.107 0.000 0.274 123 V C 0.298 176.485 176.094 0.156 0.000 1.028 123 V CA -0.597 61.811 62.300 0.180 0.000 0.851 123 V CB 1.065 33.085 31.823 0.329 0.000 1.000 123 V HN 0.657 nan 8.190 nan 0.000 0.456 124 R N 4.154 124.729 120.500 0.126 0.000 2.196 124 R HA 0.498 4.903 4.340 0.107 0.000 0.340 124 R C -1.009 175.359 176.300 0.114 0.000 1.043 124 R CA -0.399 55.773 56.100 0.119 0.000 0.883 124 R CB 1.185 31.554 30.300 0.115 0.000 1.078 124 R HN 0.552 nan 8.270 nan 0.000 0.462 125 V N 7.829 127.814 119.914 0.118 0.000 2.339 125 V HA 0.110 4.294 4.120 0.107 0.000 0.261 125 V C 1.199 177.412 176.094 0.197 0.000 1.058 125 V CA -0.030 62.327 62.300 0.095 0.000 0.897 125 V CB 0.807 32.636 31.823 0.011 0.000 1.052 125 V HN 0.861 nan 8.190 nan 0.000 0.480 126 I N 3.131 123.805 120.570 0.173 0.000 2.364 126 I HA 0.372 4.607 4.170 0.107 0.000 0.241 126 I C 1.092 177.327 176.117 0.196 0.000 1.082 126 I CA 1.024 62.407 61.300 0.139 0.000 1.401 126 I CB 0.203 38.205 38.000 0.004 0.000 1.126 126 I HN 0.673 nan 8.210 nan 0.000 0.429 127 A N -0.179 122.766 122.820 0.209 0.000 2.608 127 A HA 0.677 5.061 4.320 0.107 0.000 0.292 127 A C -0.697 176.997 177.584 0.182 0.000 1.066 127 A CA -0.169 51.915 52.037 0.078 0.000 0.676 127 A CB 0.690 19.622 19.000 -0.115 0.000 1.277 127 A HN 0.191 nan 8.150 nan 0.000 0.413 128 G N -0.201 108.590 108.800 -0.015 0.000 2.379 128 G HA2 0.612 4.636 3.960 0.107 0.000 0.327 128 G HA3 0.612 4.636 3.960 0.107 0.000 0.327 128 G C -1.152 173.722 174.900 -0.044 0.000 1.145 128 G CA -0.398 44.737 45.100 0.057 0.000 0.905 128 G HN 0.567 nan 8.290 nan 0.000 0.466 129 I N 1.201 121.784 120.570 0.022 0.000 2.411 129 I HA 0.516 4.750 4.170 0.107 0.000 0.284 129 I C 0.783 176.927 176.117 0.045 0.000 1.012 129 I CA -0.083 61.224 61.300 0.011 0.000 1.119 129 I CB 1.930 39.943 38.000 0.021 0.000 1.261 129 I HN 0.905 nan 8.210 nan 0.000 0.448 130 G N 5.699 114.500 108.800 0.001 0.000 2.256 130 G HA2 -0.209 3.816 3.960 0.107 0.000 0.272 130 G HA3 -0.209 3.816 3.960 0.107 0.000 0.272 130 G C 0.093 174.984 174.900 -0.015 0.000 1.076 130 G CA -0.440 44.663 45.100 0.005 0.000 0.882 130 G HN 0.510 nan 8.290 nan 0.000 0.497 131 L N -0.188 121.013 121.223 -0.036 0.000 2.482 131 L HA 0.452 4.857 4.340 0.107 0.000 0.273 131 L C 1.480 178.318 176.870 -0.053 0.000 1.228 131 L CA -0.021 54.785 54.840 -0.056 0.000 0.827 131 L CB 0.380 42.405 42.059 -0.056 0.000 1.099 131 L HN 0.482 nan 8.230 nan 0.000 0.494 132 A N 2.528 125.307 122.820 -0.067 0.000 2.488 132 A HA 0.088 4.472 4.320 0.107 0.000 0.249 132 A C 0.226 177.790 177.584 -0.034 0.000 1.083 132 A CA -0.150 51.857 52.037 -0.050 0.000 0.768 132 A CB -0.047 18.919 19.000 -0.057 0.000 1.017 132 A HN 0.711 nan 8.150 nan 0.000 0.496 133 K N 1.827 122.214 120.400 -0.022 0.000 2.416 133 K HA 0.071 4.455 4.320 0.107 0.000 0.283 133 K C 0.351 176.949 176.600 -0.004 0.000 1.037 133 K CA -0.051 56.229 56.287 -0.012 0.000 0.995 133 K CB 0.368 32.863 32.500 -0.009 0.000 0.938 133 K HN 0.617 nan 8.250 nan 0.000 0.475 134 K N 2.477 122.879 120.400 0.004 0.000 2.360 134 K HA 0.050 4.434 4.320 0.107 0.000 0.196 134 K C -0.089 176.522 176.600 0.018 0.000 1.049 134 K CA 0.507 56.803 56.287 0.015 0.000 1.049 134 K CB 0.421 32.937 32.500 0.025 0.000 0.881 134 K HN 0.804 nan 8.250 nan 0.000 0.542 135 D N -0.676 119.732 120.400 0.013 0.000 2.596 135 D HA 0.070 4.774 4.640 0.107 0.000 0.262 135 D C 1.039 177.343 176.300 0.008 0.000 1.210 135 D CA -0.588 53.419 54.000 0.013 0.000 0.873 135 D CB 1.037 41.847 40.800 0.017 0.000 1.408 135 D HN -0.105 nan 8.370 nan 0.000 0.441 136 I N -1.999 118.575 120.570 0.007 0.000 2.567 136 I HA -0.104 4.130 4.170 0.107 0.000 0.257 136 I C 1.572 177.690 176.117 0.002 0.000 1.184 136 I CA 0.953 62.255 61.300 0.004 0.000 1.451 136 I CB -0.321 37.681 38.000 0.004 0.000 1.089 136 I HN 0.267 nan 8.210 nan 0.000 0.441 137 L N 1.486 122.711 121.223 0.003 0.000 2.592 137 L HA 0.347 4.751 4.340 0.107 0.000 0.227 137 L C 1.590 178.458 176.870 -0.003 0.000 1.127 137 L CA 0.479 55.319 54.840 0.000 0.000 0.884 137 L CB -0.536 41.525 42.059 0.002 0.000 1.065 137 L HN 0.581 nan 8.230 nan 0.000 0.457 138 G N 1.133 109.932 108.800 -0.002 0.000 2.283 138 G HA2 -0.331 3.694 3.960 0.107 0.000 0.280 138 G HA3 -0.331 3.694 3.960 0.107 0.000 0.280 138 G C 0.605 175.503 174.900 -0.004 0.000 1.029 138 G CA 0.339 45.435 45.100 -0.006 0.000 0.840 138 G HN 0.493 nan 8.290 nan 0.000 0.505 139 A N 0.081 122.903 122.820 0.005 0.000 2.916 139 A HA 0.649 5.033 4.320 0.107 0.000 0.254 139 A C 1.239 178.836 177.584 0.022 0.000 1.544 139 A CA 0.823 52.867 52.037 0.010 0.000 1.224 139 A CB -0.099 18.909 19.000 0.014 0.000 1.012 139 A HN 0.732 nan 8.150 nan 0.000 0.636 140 S N 0.737 116.448 115.700 0.019 0.000 2.576 140 S HA 0.248 4.782 4.470 0.107 0.000 0.276 140 S C -0.294 174.337 174.600 0.052 0.000 1.339 140 S CA -0.116 58.106 58.200 0.038 0.000 1.039 140 S CB 0.522 63.736 63.200 0.024 0.000 0.902 140 S HN 0.504 nan 8.310 nan 0.000 0.516 141 D N 3.206 123.666 120.400 0.099 0.000 2.460 141 D HA 0.312 5.016 4.640 0.107 0.000 0.268 141 D C -2.608 173.837 176.300 0.242 0.000 1.153 141 D CA -1.544 52.540 54.000 0.140 0.000 0.929 141 D CB 1.014 41.900 40.800 0.144 0.000 1.015 141 D HN 0.185 nan 8.370 nan 0.000 0.502 142 P HA 0.198 nan 4.420 nan 0.000 0.279 142 P C -0.798 176.898 177.300 0.660 0.000 1.239 142 P CA -0.279 63.025 63.100 0.339 0.000 0.789 142 P CB 0.378 32.254 31.700 0.293 0.000 0.933 143 Y N -0.069 120.485 120.300 0.422 0.000 2.638 143 Y HA 0.799 5.409 4.550 0.101 0.000 0.339 143 Y C -1.407 174.479 175.900 -0.024 0.000 1.084 143 Y CA -1.670 56.576 58.100 0.242 0.000 1.068 143 Y CB 0.644 39.198 38.460 0.157 0.000 1.294 143 Y HN 0.052 nan 8.280 nan 0.000 0.480 144 V N 2.123 121.905 119.914 -0.219 0.000 2.540 144 V HA 0.534 4.718 4.120 0.107 0.000 0.302 144 V C -0.504 175.628 176.094 0.063 0.000 1.035 144 V CA -0.974 61.193 62.300 -0.221 0.000 0.873 144 V CB 1.522 33.069 31.823 -0.459 0.000 0.992 144 V HN 0.834 nan 8.190 nan 0.000 0.428 145 R N 3.237 123.846 120.500 0.181 0.000 2.265 145 R HA 0.683 5.088 4.340 0.107 0.000 0.319 145 R C -1.501 174.819 176.300 0.033 0.000 1.006 145 R CA -0.320 55.889 56.100 0.182 0.000 0.880 145 R CB 1.471 31.975 30.300 0.341 0.000 1.077 145 R HN 0.565 nan 8.270 nan 0.000 0.454 146 V N 4.226 124.107 119.914 -0.055 0.000 2.357 146 V HA 0.308 4.492 4.120 0.107 0.000 0.284 146 V C -0.286 175.686 176.094 -0.203 0.000 1.018 146 V CA -0.585 61.559 62.300 -0.259 0.000 0.841 146 V CB 1.761 33.461 31.823 -0.205 0.000 0.991 146 V HN 0.811 nan 8.190 nan 0.000 0.437 147 T N 6.228 120.613 114.554 -0.282 0.000 2.770 147 T HA 0.512 4.927 4.350 0.107 0.000 0.283 147 T C -0.535 174.007 174.700 -0.262 0.000 0.988 147 T CA -0.283 61.716 62.100 -0.167 0.000 0.957 147 T CB 1.308 70.143 68.868 -0.056 0.000 0.930 147 T HN 0.427 nan 8.240 nan 0.000 0.443 148 L N 6.206 127.245 121.223 -0.306 0.000 2.276 148 L HA 0.618 5.023 4.340 0.107 0.000 0.286 148 L C -0.900 175.887 176.870 -0.139 0.000 1.061 148 L CA -0.319 54.284 54.840 -0.395 0.000 0.807 148 L CB -0.258 41.516 42.059 -0.475 0.000 1.177 148 L HN 0.695 nan 8.230 nan 0.000 0.429 149 Y N 1.639 121.812 120.300 -0.212 0.000 2.615 149 Y HA 0.717 5.331 4.550 0.106 0.000 0.341 149 Y C -1.472 174.442 175.900 0.024 0.000 1.089 149 Y CA -1.481 56.559 58.100 -0.100 0.000 1.049 149 Y CB 1.205 39.623 38.460 -0.070 0.000 1.296 149 Y HN 0.590 nan 8.280 nan 0.000 0.470 150 D N 2.238 122.788 120.400 0.250 0.000 2.408 150 D HA 0.438 5.142 4.640 0.107 0.000 0.243 150 D C -2.226 174.251 176.300 0.295 0.000 1.075 150 D CA -2.807 51.344 54.000 0.252 0.000 0.832 150 D CB 2.263 43.238 40.800 0.292 0.000 1.162 150 D HN 0.323 nan 8.370 nan 0.000 0.515 151 P HA -0.148 nan 4.420 nan 0.000 0.217 151 P C 1.310 178.693 177.300 0.138 0.000 1.151 151 P CA 1.333 64.580 63.100 0.245 0.000 0.849 151 P CB 0.139 31.934 31.700 0.157 0.000 0.787 152 M N -3.056 116.604 119.600 0.100 0.000 2.561 152 M HA 0.081 4.626 4.480 0.107 0.000 0.238 152 M C 1.477 177.816 176.300 0.064 0.000 1.131 152 M CA 1.061 56.398 55.300 0.062 0.000 1.046 152 M CB -1.535 31.086 32.600 0.035 0.000 1.532 152 M HN 0.073 nan 8.290 nan 0.000 0.497 153 N N -0.323 118.432 118.700 0.091 0.000 2.149 153 N HA 0.435 5.239 4.740 0.107 0.000 0.229 153 N C 1.004 176.561 175.510 0.078 0.000 1.284 153 N CA 0.609 53.706 53.050 0.079 0.000 0.864 153 N CB 0.589 39.129 38.487 0.089 0.000 1.169 153 N HN 0.417 nan 8.380 nan 0.000 0.478 154 G N -0.675 108.192 108.800 0.112 0.000 2.512 154 G HA2 0.059 4.084 3.960 0.107 0.000 0.210 154 G HA3 0.059 4.084 3.960 0.107 0.000 0.210 154 G C -0.367 174.603 174.900 0.117 0.000 1.295 154 G CA -0.194 44.956 45.100 0.083 0.000 0.934 154 G HN 1.093 nan 8.290 nan 0.000 0.554 155 V N 1.182 121.133 119.914 0.061 0.000 2.585 155 V HA 0.314 4.499 4.120 0.107 0.000 0.296 155 V C 1.690 177.808 176.094 0.041 0.000 1.035 155 V CA 0.764 63.100 62.300 0.060 0.000 1.084 155 V CB 1.104 32.936 31.823 0.015 0.000 0.953 155 V HN 0.703 nan 8.190 nan 0.000 0.483 156 L N 3.441 124.672 121.223 0.014 0.000 2.189 156 L HA 0.254 4.659 4.340 0.107 0.000 0.199 156 L C 1.085 177.967 176.870 0.020 0.000 1.074 156 L CA 1.487 56.325 54.840 -0.004 0.000 0.783 156 L CB 0.029 42.035 42.059 -0.088 0.000 0.955 156 L HN 0.834 nan 8.230 nan 0.000 0.460 157 T N -2.036 112.532 114.554 0.023 0.000 2.802 157 T HA 0.591 5.005 4.350 0.107 0.000 0.311 157 T C -1.550 173.175 174.700 0.041 0.000 1.405 157 T CA -0.241 61.894 62.100 0.059 0.000 1.016 157 T CB 1.293 70.245 68.868 0.140 0.000 1.352 157 T HN 0.141 nan 8.240 nan 0.000 0.498 158 S N 0.905 116.614 115.700 0.015 0.000 2.569 158 S HA 0.881 5.416 4.470 0.107 0.000 0.280 158 S C -1.527 173.009 174.600 -0.107 0.000 1.111 158 S CA -0.638 57.552 58.200 -0.017 0.000 0.887 158 S CB 1.694 64.884 63.200 -0.016 0.000 1.095 158 S HN 0.691 nan 8.310 nan 0.000 0.476 159 V N 1.710 121.541 119.914 -0.138 0.000 2.760 159 V HA 0.575 4.759 4.120 0.107 0.000 0.309 159 V C -0.799 175.203 176.094 -0.153 0.000 1.077 159 V CA -0.599 61.513 62.300 -0.313 0.000 0.910 159 V CB 1.820 33.260 31.823 -0.637 0.000 1.008 159 V HN 1.010 nan 8.190 nan 0.000 0.424 160 Q N 1.936 121.652 119.800 -0.141 0.000 2.316 160 Q HA 0.584 4.988 4.340 0.107 0.000 0.264 160 Q C 0.104 176.065 176.000 -0.066 0.000 0.987 160 Q CA -0.508 55.271 55.803 -0.041 0.000 0.852 160 Q CB 2.035 30.745 28.738 -0.046 0.000 1.287 160 Q HN 0.992 nan 8.270 nan 0.000 0.448 161 T N 0.736 115.258 114.554 -0.054 0.000 2.748 161 T HA 0.237 4.652 4.350 0.107 0.000 0.304 161 T C 0.210 174.916 174.700 0.010 0.000 1.041 161 T CA -0.554 61.496 62.100 -0.083 0.000 1.033 161 T CB 0.595 69.270 68.868 -0.322 0.000 0.995 161 T HN 0.537 nan 8.240 nan 0.000 0.536 162 K N 0.690 121.139 120.400 0.080 0.000 2.336 162 K HA 0.202 4.587 4.320 0.107 0.000 0.262 162 K C 0.206 176.983 176.600 0.295 0.000 0.992 162 K CA -0.103 56.272 56.287 0.147 0.000 0.927 162 K CB 0.182 32.782 32.500 0.166 0.000 0.956 162 K HN 0.602 nan 8.250 nan 0.000 0.495 163 T N 2.634 117.330 114.554 0.237 0.000 2.806 163 T HA 0.290 4.704 4.350 0.107 0.000 0.290 163 T C 0.167 175.027 174.700 0.267 0.000 0.966 163 T CA -0.561 61.736 62.100 0.329 0.000 1.060 163 T CB 0.488 69.471 68.868 0.190 0.000 0.927 163 T HN 0.236 nan 8.240 nan 0.000 0.485 164 I N 3.320 124.052 120.570 0.269 0.000 2.385 164 I HA 0.310 4.545 4.170 0.107 0.000 0.294 164 I C 0.633 176.780 176.117 0.050 0.000 0.988 164 I CA -0.659 60.674 61.300 0.056 0.000 1.265 164 I CB 1.358 39.241 38.000 -0.194 0.000 1.388 164 I HN 0.448 nan 8.210 nan 0.000 0.480 165 K N 5.849 126.261 120.400 0.021 0.000 2.258 165 K HA 0.235 4.620 4.320 0.107 0.000 0.284 165 K C -0.217 176.381 176.600 -0.003 0.000 1.051 165 K CA -0.560 55.742 56.287 0.024 0.000 0.923 165 K CB 0.728 33.241 32.500 0.021 0.000 1.046 165 K HN 0.383 nan 8.250 nan 0.000 0.474 166 K N 0.764 121.168 120.400 0.006 0.000 3.619 166 K HA -0.172 4.212 4.320 0.107 0.000 0.275 166 K C -0.828 175.754 176.600 -0.032 0.000 0.993 166 K CA 0.411 56.694 56.287 -0.007 0.000 0.787 166 K CB -1.067 31.430 32.500 -0.005 0.000 1.431 166 K HN 0.560 nan 8.250 nan 0.000 0.451 167 S N 0.587 116.260 115.700 -0.044 0.000 2.543 167 S HA 0.463 4.997 4.470 0.107 0.000 0.273 167 S C 0.094 174.645 174.600 -0.083 0.000 1.152 167 S CA -0.959 57.194 58.200 -0.079 0.000 0.910 167 S CB 1.116 64.239 63.200 -0.128 0.000 1.105 167 S HN 0.318 nan 8.310 nan 0.000 0.465 168 L N 3.523 124.700 121.223 -0.077 0.000 2.607 168 L HA 0.422 4.826 4.340 0.107 0.000 0.228 168 L C 0.459 177.269 176.870 -0.100 0.000 1.123 168 L CA 0.036 54.832 54.840 -0.074 0.000 0.890 168 L CB -0.048 41.981 42.059 -0.049 0.000 1.103 168 L HN 0.533 nan 8.230 nan 0.000 0.468 169 N N 0.873 119.490 118.700 -0.137 0.000 2.679 169 N HA 0.221 5.026 4.740 0.107 0.000 0.302 169 N C -2.583 172.763 175.510 -0.273 0.000 1.941 169 N CA -0.823 52.127 53.050 -0.166 0.000 0.875 169 N CB 1.167 39.584 38.487 -0.118 0.000 1.278 169 N HN 0.008 nan 8.380 nan 0.000 0.490 170 P HA 0.096 nan 4.420 nan 0.000 0.271 170 P C -0.527 176.303 177.300 -0.783 0.000 1.216 170 P CA 0.057 62.727 63.100 -0.716 0.000 0.771 170 P CB 1.187 32.184 31.700 -1.172 0.000 0.864 171 K N 3.029 123.086 120.400 -0.573 0.000 2.484 171 K HA 0.170 4.555 4.320 0.107 0.000 0.226 171 K C 0.677 177.142 176.600 -0.224 0.000 1.031 171 K CA -0.423 55.667 56.287 -0.329 0.000 1.026 171 K CB 0.738 33.130 32.500 -0.181 0.000 1.412 171 K HN 0.526 nan 8.250 nan 0.000 0.492 172 W N 0.877 122.178 121.300 0.002 0.000 2.409 172 W HA -0.059 4.636 4.660 0.058 0.000 0.299 172 W C 0.388 176.919 176.519 0.021 0.000 1.203 172 W CA 0.302 57.661 57.345 0.023 0.000 1.298 172 W CB -0.378 29.107 29.460 0.041 0.000 1.127 172 W HN 0.658 nan 8.180 nan 0.000 0.528 173 N N 1.166 120.019 118.700 0.255 0.000 2.707 173 N HA -0.249 4.555 4.740 0.107 0.000 0.253 173 N C -0.487 175.118 175.510 0.158 0.000 0.998 173 N CA 0.908 54.054 53.050 0.160 0.000 0.751 173 N CB -0.723 37.820 38.487 0.094 0.000 0.920 173 N HN 0.271 nan 8.380 nan 0.000 0.539 174 E N 0.378 120.687 120.200 0.182 0.000 2.187 174 E HA 0.298 4.712 4.350 0.107 0.000 0.268 174 E C -0.911 175.751 176.600 0.104 0.000 0.896 174 E CA -0.631 55.850 56.400 0.134 0.000 0.766 174 E CB 0.931 30.711 29.700 0.132 0.000 1.142 174 E HN 0.211 nan 8.360 nan 0.000 0.408 175 E N 3.679 123.930 120.200 0.085 0.000 2.216 175 E HA 0.413 4.828 4.350 0.107 0.000 0.279 175 E C -0.722 175.913 176.600 0.058 0.000 0.997 175 E CA -0.472 55.975 56.400 0.078 0.000 0.817 175 E CB 1.326 31.068 29.700 0.070 0.000 1.096 175 E HN 0.432 nan 8.360 nan 0.000 0.393 176 I N 3.549 124.151 120.570 0.054 0.000 2.545 176 I HA 0.251 4.485 4.170 0.107 0.000 0.292 176 I C -1.212 174.875 176.117 -0.050 0.000 1.040 176 I CA -1.012 60.271 61.300 -0.029 0.000 1.068 176 I CB 1.319 39.240 38.000 -0.132 0.000 1.251 176 I HN 0.222 nan 8.210 nan 0.000 0.424 177 L N 6.182 127.348 121.223 -0.095 0.000 2.295 177 L HA 0.534 4.938 4.340 0.107 0.000 0.285 177 L C -0.875 175.894 176.870 -0.169 0.000 1.035 177 L CA -0.026 54.782 54.840 -0.053 0.000 0.806 177 L CB 0.756 42.799 42.059 -0.027 0.000 1.214 177 L HN 0.287 nan 8.230 nan 0.000 0.426 178 F N 2.146 122.156 119.950 0.099 0.000 2.540 178 F HA 0.555 5.140 4.527 0.096 0.000 0.317 178 F C 0.375 176.214 175.800 0.065 0.000 1.104 178 F CA -0.790 57.265 58.000 0.091 0.000 0.913 178 F CB 1.705 40.729 39.000 0.039 0.000 1.170 178 F HN 0.303 nan 8.300 nan 0.000 0.450 179 R N 3.162 123.794 120.500 0.220 0.000 2.254 179 R HA 0.718 5.123 4.340 0.107 0.000 0.318 179 R C -1.330 175.042 176.300 0.121 0.000 1.031 179 R CA -0.402 55.779 56.100 0.136 0.000 0.905 179 R CB 0.935 31.268 30.300 0.056 0.000 1.050 179 R HN 0.660 nan 8.270 nan 0.000 0.456 180 V N 0.839 120.833 119.914 0.134 0.000 3.159 180 V HA 0.440 4.624 4.120 0.107 0.000 0.308 180 V C -1.067 175.083 176.094 0.094 0.000 1.190 180 V CA -1.036 61.391 62.300 0.212 0.000 1.037 180 V CB 2.120 34.112 31.823 0.282 0.000 1.060 180 V HN 0.758 nan 8.190 nan 0.000 0.437 181 H N 2.463 121.686 119.070 0.254 0.000 2.820 181 H HA 0.391 5.012 4.556 0.109 0.000 0.278 181 H C -2.091 173.199 175.328 -0.063 0.000 1.142 181 H CA -1.924 54.065 56.048 -0.097 0.000 1.346 181 H CB 1.503 31.016 29.762 -0.416 0.000 1.438 181 H HN 0.540 nan 8.280 nan 0.000 0.473 182 P HA -0.153 nan 4.420 nan 0.000 0.216 182 P C 0.986 178.355 177.300 0.115 0.000 1.150 182 P CA 1.375 64.588 63.100 0.190 0.000 0.843 182 P CB 0.501 32.269 31.700 0.113 0.000 0.787 183 Q N -1.749 118.014 119.800 -0.062 0.000 2.425 183 Q HA 0.016 4.420 4.340 0.107 0.000 0.204 183 Q C 1.899 177.833 176.000 -0.110 0.000 0.933 183 Q CA 0.703 56.420 55.803 -0.144 0.000 0.939 183 Q CB -0.031 28.508 28.738 -0.332 0.000 1.044 183 Q HN 0.297 nan 8.270 nan 0.000 0.513 184 Q N -1.163 118.558 119.800 -0.132 0.000 2.462 184 Q HA 0.134 4.538 4.340 0.107 0.000 0.224 184 Q C 0.133 176.057 176.000 -0.126 0.000 0.911 184 Q CA 0.603 56.306 55.803 -0.167 0.000 0.925 184 Q CB 0.302 28.876 28.738 -0.274 0.000 1.063 184 Q HN 0.500 nan 8.270 nan 0.000 0.572 185 H N 0.526 119.570 119.070 -0.043 0.000 2.547 185 H HA 0.396 5.016 4.556 0.107 0.000 0.362 185 H C 0.066 175.233 175.328 -0.268 0.000 1.181 185 H CA -0.151 55.801 56.048 -0.159 0.000 1.376 185 H CB 0.944 30.641 29.762 -0.108 0.000 1.488 185 H HN -0.112 nan 8.280 nan 0.000 0.583 186 R N 0.913 121.170 120.500 -0.406 0.000 2.855 186 R HA 0.493 4.898 4.340 0.107 0.000 0.266 186 R C -1.341 174.616 176.300 -0.572 0.000 1.034 186 R CA -0.986 54.802 56.100 -0.520 0.000 0.944 186 R CB 1.860 31.701 30.300 -0.765 0.000 1.219 186 R HN 0.360 nan 8.270 nan 0.000 0.474 187 L N 2.021 123.035 121.223 -0.348 0.000 2.346 187 L HA 0.511 4.915 4.340 0.107 0.000 0.276 187 L C -1.175 175.592 176.870 -0.171 0.000 1.006 187 L CA -1.065 53.543 54.840 -0.387 0.000 0.817 187 L CB 1.907 43.638 42.059 -0.546 0.000 1.272 187 L HN 0.301 nan 8.230 nan 0.000 0.421 188 L N 3.186 124.320 121.223 -0.148 0.000 2.305 188 L HA 0.570 4.975 4.340 0.107 0.000 0.284 188 L C -1.243 175.475 176.870 -0.253 0.000 1.013 188 L CA 0.189 55.013 54.840 -0.025 0.000 0.819 188 L CB 0.998 43.089 42.059 0.053 0.000 1.227 188 L HN 0.198 nan 8.230 nan 0.000 0.417 189 F N 3.264 123.189 119.950 -0.041 0.000 2.415 189 F HA 0.527 5.112 4.527 0.097 0.000 0.348 189 F C 0.255 176.011 175.800 -0.073 0.000 1.119 189 F CA -0.388 57.566 58.000 -0.076 0.000 1.069 189 F CB 1.394 40.319 39.000 -0.124 0.000 1.124 189 F HN 0.446 nan 8.300 nan 0.000 0.472 190 E N 2.417 122.647 120.200 0.051 0.000 2.218 190 E HA 0.477 4.891 4.350 0.107 0.000 0.263 190 E C -1.292 175.056 176.600 -0.420 0.000 0.879 190 E CA -0.786 55.533 56.400 -0.135 0.000 0.762 190 E CB 2.552 32.229 29.700 -0.039 0.000 1.166 190 E HN 0.266 nan 8.360 nan 0.000 0.415 191 V N 4.280 123.826 119.914 -0.612 0.000 2.465 191 V HA 0.424 4.608 4.120 0.107 0.000 0.279 191 V C -0.520 175.083 176.094 -0.818 0.000 1.045 191 V CA -0.234 61.740 62.300 -0.544 0.000 0.938 191 V CB 0.139 31.766 31.823 -0.327 0.000 0.986 191 V HN 0.539 nan 8.190 nan 0.000 0.467 192 F N 1.627 121.268 119.950 -0.514 0.000 2.603 192 F HA 0.470 5.060 4.527 0.104 0.000 0.317 192 F C -0.061 175.491 175.800 -0.412 0.000 1.066 192 F CA -0.876 56.828 58.000 -0.495 0.000 0.941 192 F CB 1.887 40.472 39.000 -0.691 0.000 1.291 192 F HN 0.369 nan 8.300 nan 0.000 0.472 193 D N 1.582 122.034 120.400 0.086 0.000 2.373 193 D HA 0.088 4.792 4.640 0.107 0.000 0.227 193 D C 0.636 177.089 176.300 0.256 0.000 1.091 193 D CA 0.045 54.126 54.000 0.136 0.000 0.840 193 D CB 1.251 42.112 40.800 0.102 0.000 1.060 193 D HN 0.738 nan 8.370 nan 0.000 0.502 194 E N 3.257 123.687 120.200 0.384 0.000 2.204 194 E HA -0.193 4.221 4.350 0.107 0.000 0.194 194 E C 1.325 178.041 176.600 0.193 0.000 0.989 194 E CA 0.392 57.019 56.400 0.379 0.000 0.824 194 E CB 0.128 30.024 29.700 0.326 0.000 0.756 194 E HN 0.539 nan 8.360 nan 0.000 0.477 195 N N 0.443 119.235 118.700 0.153 0.000 2.443 195 N HA -0.139 4.665 4.740 0.107 0.000 0.184 195 N C 0.741 176.305 175.510 0.090 0.000 1.037 195 N CA 0.579 53.689 53.050 0.099 0.000 0.896 195 N CB 0.144 38.678 38.487 0.079 0.000 0.959 195 N HN 0.146 nan 8.380 nan 0.000 0.442 196 R N 0.272 120.840 120.500 0.112 0.000 2.613 196 R HA 0.186 4.590 4.340 0.107 0.000 0.361 196 R C -0.525 175.835 176.300 0.101 0.000 1.072 196 R CA -0.678 55.481 56.100 0.098 0.000 1.089 196 R CB 0.390 30.752 30.300 0.103 0.000 1.343 196 R HN 0.016 nan 8.270 nan 0.000 0.571 197 L N 2.483 123.766 121.223 0.100 0.000 2.578 197 L HA -0.129 4.276 4.340 0.107 0.000 0.279 197 L C 1.197 178.094 176.870 0.046 0.000 1.227 197 L CA 2.153 57.036 54.840 0.072 0.000 0.900 197 L CB 0.295 42.386 42.059 0.055 0.000 1.144 197 L HN 0.683 nan 8.230 nan 0.000 0.496 198 T N 0.490 115.064 114.554 0.034 0.000 5.979 198 T HA -0.198 4.216 4.350 0.107 0.000 0.273 198 T C 0.776 175.497 174.700 0.035 0.000 2.195 198 T CA 1.326 63.441 62.100 0.024 0.000 3.693 198 T CB -0.915 67.963 68.868 0.015 0.000 0.944 198 T HN 0.679 nan 8.240 nan 0.000 1.117 199 R N 1.698 122.230 120.500 0.053 0.000 3.310 199 R HA 0.510 4.914 4.340 0.107 0.000 0.214 199 R C -0.416 175.932 176.300 0.080 0.000 1.680 199 R CA -0.036 56.098 56.100 0.057 0.000 0.927 199 R CB -0.318 30.015 30.300 0.055 0.000 2.186 199 R HN 0.594 nan 8.270 nan 0.000 0.538 200 D N 1.819 122.270 120.400 0.084 0.000 2.483 200 D HA 0.013 4.717 4.640 0.107 0.000 0.220 200 D C -0.162 176.226 176.300 0.148 0.000 1.173 200 D CA -0.202 53.864 54.000 0.110 0.000 0.964 200 D CB 0.287 41.139 40.800 0.087 0.000 1.046 200 D HN 0.367 nan 8.370 nan 0.000 0.517 201 D N 0.566 121.095 120.400 0.214 0.000 2.369 201 D HA 0.014 4.718 4.640 0.107 0.000 0.211 201 D C 0.046 176.548 176.300 0.338 0.000 1.077 201 D CA -0.712 53.442 54.000 0.257 0.000 0.842 201 D CB -0.421 40.541 40.800 0.269 0.000 0.947 201 D HN 0.269 nan 8.370 nan 0.000 0.509 202 F N 1.261 121.289 119.950 0.131 0.000 2.410 202 F HA 0.346 4.939 4.527 0.109 0.000 0.348 202 F C 0.612 176.349 175.800 -0.106 0.000 1.106 202 F CA -0.617 57.363 58.000 -0.033 0.000 1.163 202 F CB 0.993 39.977 39.000 -0.026 0.000 1.129 202 F HN -0.204 nan 8.300 nan 0.000 0.516 203 L N 5.237 125.956 121.223 -0.841 0.000 2.766 203 L HA 0.466 4.870 4.340 0.107 0.000 0.242 203 L C 0.532 176.867 176.870 -0.890 0.000 1.136 203 L CA 0.268 54.716 54.840 -0.654 0.000 0.933 203 L CB -0.238 41.604 42.059 -0.362 0.000 1.241 203 L HN 0.923 nan 8.230 nan 0.000 0.522 204 G N 0.730 108.460 108.800 -1.785 0.000 2.334 204 G HA2 0.075 4.100 3.960 0.107 0.000 0.566 204 G HA3 0.075 4.100 3.960 0.107 0.000 0.566 204 G C -1.543 172.985 174.900 -0.620 0.000 1.413 204 G CA -0.701 43.764 45.100 -1.059 0.000 0.993 204 G HN 0.113 nan 8.290 nan 0.000 0.642 205 Q N -1.493 118.281 119.800 -0.043 0.000 2.484 205 Q HA 0.861 5.265 4.340 0.107 0.000 0.285 205 Q C -1.417 174.689 176.000 0.176 0.000 1.097 205 Q CA -1.232 54.642 55.803 0.118 0.000 0.802 205 Q CB 2.924 31.832 28.738 0.284 0.000 1.444 205 Q HN 1.019 nan 8.270 nan 0.000 0.429 206 V N 1.057 121.085 119.914 0.190 0.000 2.760 206 V HA 0.435 4.619 4.120 0.107 0.000 0.309 206 V C -1.503 174.723 176.094 0.221 0.000 1.077 206 V CA -0.618 61.805 62.300 0.204 0.000 0.910 206 V CB 2.020 33.863 31.823 0.034 0.000 1.008 206 V HN 0.911 nan 8.190 nan 0.000 0.424 207 D N 3.168 123.665 120.400 0.163 0.000 2.620 207 D HA 0.595 5.300 4.640 0.107 0.000 0.252 207 D C -1.034 175.333 176.300 0.112 0.000 1.207 207 D CA -0.052 54.041 54.000 0.155 0.000 0.884 207 D CB 2.158 43.038 40.800 0.134 0.000 1.262 207 D HN 0.520 nan 8.370 nan 0.000 0.552 208 V N 1.535 121.500 119.914 0.085 0.000 2.876 208 V HA 0.771 4.956 4.120 0.107 0.000 0.312 208 V C -2.793 173.313 176.094 0.021 0.000 1.085 208 V CA -2.006 60.322 62.300 0.046 0.000 0.945 208 V CB 1.992 33.786 31.823 -0.047 0.000 1.017 208 V HN 0.328 nan 8.190 nan 0.000 0.428 209 P HA 0.396 nan 4.420 nan 0.000 0.276 209 P C 0.002 177.340 177.300 0.063 0.000 1.261 209 P CA -0.339 62.787 63.100 0.043 0.000 0.800 209 P CB 1.550 33.303 31.700 0.088 0.000 1.066 210 L N -0.434 120.850 121.223 0.102 0.000 2.769 210 L HA 0.313 4.717 4.340 0.107 0.000 0.240 210 L C -0.046 177.026 176.870 0.337 0.000 1.163 210 L CA 0.034 54.975 54.840 0.168 0.000 0.962 210 L CB -0.214 41.948 42.059 0.172 0.000 1.258 210 L HN 0.386 nan 8.230 nan 0.000 0.513 211 Y N 1.108 121.483 120.300 0.125 0.000 2.482 211 Y HA 0.469 5.084 4.550 0.108 0.000 0.334 211 Y C -2.508 173.441 175.900 0.082 0.000 1.091 211 Y CA -1.991 56.182 58.100 0.123 0.000 1.027 211 Y CB 1.782 40.285 38.460 0.073 0.000 1.306 211 Y HN -0.148 nan 8.280 nan 0.000 0.446 212 P HA 0.471 nan 4.420 nan 0.000 0.284 212 P C -1.508 175.653 177.300 -0.232 0.000 1.253 212 P CA -0.142 62.510 63.100 -0.748 0.000 0.800 212 P CB 1.825 33.138 31.700 -0.644 0.000 0.961 213 L N 3.561 124.719 121.223 -0.108 0.000 2.388 213 L HA 0.518 4.922 4.340 0.107 0.000 0.264 213 L C -2.231 174.613 176.870 -0.042 0.000 0.998 213 L CA -2.253 52.566 54.840 -0.035 0.000 0.817 213 L CB 2.405 44.449 42.059 -0.024 0.000 1.338 213 L HN 0.303 nan 8.230 nan 0.000 0.414 214 P HA 0.179 nan 4.420 nan 0.000 0.274 214 P C -0.736 176.465 177.300 -0.164 0.000 1.231 214 P CA -0.303 62.611 63.100 -0.310 0.000 0.790 214 P CB 0.777 31.918 31.700 -0.933 0.000 0.951 215 T N 1.726 116.257 114.554 -0.038 0.000 2.856 215 T HA 0.158 4.572 4.350 0.107 0.000 0.292 215 T C 0.200 174.954 174.700 0.091 0.000 0.980 215 T CA -0.373 61.772 62.100 0.074 0.000 1.091 215 T CB 0.313 69.237 68.868 0.094 0.000 0.936 215 T HN 0.336 nan 8.240 nan 0.000 0.503 216 E N 3.027 123.299 120.200 0.120 0.000 2.437 216 E HA 0.029 4.443 4.350 0.107 0.000 0.263 216 E C 0.904 177.603 176.600 0.165 0.000 1.030 216 E CA -0.524 55.984 56.400 0.180 0.000 0.934 216 E CB 0.406 30.187 29.700 0.136 0.000 0.943 216 E HN 0.608 nan 8.360 nan 0.000 0.444 224 Y N 0.264 120.569 120.300 0.008 0.000 2.379 224 Y HA 0.493 5.101 4.550 0.097 0.000 0.337 224 Y C 1.803 177.700 175.900 -0.005 0.000 1.238 224 Y CA 0.849 58.947 58.100 -0.002 0.000 1.405 224 Y CB 0.909 39.376 38.460 0.013 0.000 1.310 224 Y HN 0.425 nan 8.280 nan 0.000 0.569 225 T N 1.953 116.572 114.554 0.108 0.000 2.807 225 T HA 0.572 4.987 4.350 0.107 0.000 0.277 225 T C -0.792 173.911 174.700 0.006 0.000 1.006 225 T CA -0.820 61.278 62.100 -0.005 0.000 1.006 225 T CB 0.260 69.006 68.868 -0.203 0.000 1.274 225 T HN 0.366 nan 8.240 nan 0.000 0.569 226 F N 0.574 120.560 119.950 0.059 0.000 2.375 226 F HA 0.786 5.372 4.527 0.097 0.000 0.313 226 F C 0.069 175.886 175.800 0.028 0.000 1.176 226 F CA -0.900 57.136 58.000 0.060 0.000 1.142 226 F CB 0.320 39.352 39.000 0.054 0.000 1.275 226 F HN 0.247 nan 8.300 nan 0.000 0.544 227 K N 0.561 121.164 120.400 0.339 0.000 2.422 227 K HA 0.308 4.692 4.320 0.107 0.000 0.251 227 K C -1.730 174.945 176.600 0.125 0.000 0.933 227 K CA -0.985 55.361 56.287 0.100 0.000 0.798 227 K CB 1.971 34.390 32.500 -0.134 0.000 1.238 227 K HN 0.563 nan 8.250 nan 0.000 0.428 228 D N 1.359 121.735 120.400 -0.040 0.000 2.175 228 D HA 0.368 5.073 4.640 0.107 0.000 0.248 228 D C -0.919 175.275 176.300 -0.177 0.000 1.047 228 D CA 0.024 54.032 54.000 0.015 0.000 0.883 228 D CB 0.740 41.514 40.800 -0.042 0.000 1.180 228 D HN 0.183 nan 8.370 nan 0.000 0.438 229 F N 0.655 120.717 119.950 0.188 0.000 2.518 229 F HA 0.227 4.812 4.527 0.096 0.000 0.323 229 F C 0.363 176.229 175.800 0.109 0.000 1.129 229 F CA -1.134 56.953 58.000 0.145 0.000 0.920 229 F CB 1.646 40.665 39.000 0.033 0.000 1.160 229 F HN -0.037 nan 8.300 nan 0.000 0.440 230 V N 5.501 125.484 119.914 0.116 0.000 2.673 230 V HA 0.122 4.306 4.120 0.107 0.000 0.303 230 V C -0.020 175.820 176.094 -0.424 0.000 1.046 230 V CA -0.153 61.871 62.300 -0.459 0.000 1.126 230 V CB 0.610 32.124 31.823 -0.514 0.000 0.934 230 V HN 0.588 nan 8.190 nan 0.000 0.487 231 L N 7.862 128.806 121.223 -0.466 0.000 2.349 231 L HA 0.424 4.828 4.340 0.107 0.000 0.275 231 L C 0.174 176.812 176.870 -0.387 0.000 1.115 231 L CA -0.175 54.478 54.840 -0.312 0.000 0.820 231 L CB 0.389 42.286 42.059 -0.270 0.000 1.135 231 L HN 0.665 nan 8.230 nan 0.000 0.445 232 H N 3.214 122.257 119.070 -0.046 0.000 2.529 232 H HA 0.422 5.042 4.556 0.106 0.000 0.348 232 H C -2.223 173.167 175.328 0.103 0.000 1.152 232 H CA -1.780 54.279 56.048 0.017 0.000 1.202 232 H CB 1.932 31.723 29.762 0.049 0.000 1.562 232 H HN 0.358 nan 8.280 nan 0.000 0.515 233 P HA 0.108 nan 4.420 nan 0.000 0.274 233 P C 0.392 177.831 177.300 0.232 0.000 1.256 233 P CA -0.378 62.893 63.100 0.284 0.000 0.795 233 P CB 1.610 33.401 31.700 0.152 0.000 1.038 234 R N -0.414 120.140 120.500 0.089 0.000 2.404 234 R HA 0.267 4.671 4.340 0.107 0.000 0.237 234 R C 0.149 176.373 176.300 -0.127 0.000 0.907 234 R CA -0.053 55.954 56.100 -0.155 0.000 1.063 234 R CB 0.172 30.072 30.300 -0.666 0.000 1.134 234 R HN 0.566 nan 8.270 nan 0.000 0.529 235 S N -2.631 113.032 115.700 -0.062 0.000 2.636 235 S HA 0.249 4.784 4.470 0.107 0.000 0.268 235 S C 0.545 175.144 174.600 -0.002 0.000 1.159 235 S CA -0.156 58.018 58.200 -0.044 0.000 0.815 235 S CB 0.560 63.718 63.200 -0.070 0.000 1.130 235 S HN 0.257 nan 8.310 nan 0.000 0.471 236 H N -0.735 118.334 119.070 -0.002 0.000 2.546 236 H HA 0.403 5.023 4.556 0.107 0.000 0.277 236 H C 2.011 177.348 175.328 0.016 0.000 1.004 236 H CA 1.914 57.968 56.048 0.010 0.000 1.231 236 H CB -0.778 28.988 29.762 0.006 0.000 1.382 236 H HN 1.063 nan 8.280 nan 0.000 0.580 237 K N 0.517 120.925 120.400 0.013 0.000 2.314 237 K HA 0.223 4.607 4.320 0.107 0.000 0.198 237 K C 1.325 177.953 176.600 0.047 0.000 1.045 237 K CA 0.527 56.827 56.287 0.022 0.000 0.988 237 K CB -0.404 32.104 32.500 0.013 0.000 0.783 237 K HN 0.564 nan 8.250 nan 0.000 0.484 238 S N 1.234 116.974 115.700 0.066 0.000 2.537 238 S HA 0.218 4.753 4.470 0.107 0.000 0.286 238 S C 0.057 174.714 174.600 0.095 0.000 1.299 238 S CA -0.385 57.898 58.200 0.138 0.000 1.067 238 S CB 0.917 64.262 63.200 0.242 0.000 0.864 238 S HN 0.470 nan 8.310 nan 0.000 0.494 239 R N 2.609 123.156 120.500 0.079 0.000 2.288 239 R HA 0.617 5.021 4.340 0.107 0.000 0.326 239 R C -0.657 175.647 176.300 0.008 0.000 0.959 239 R CA -0.527 55.594 56.100 0.035 0.000 0.834 239 R CB 0.136 30.450 30.300 0.022 0.000 1.157 239 R HN 0.746 nan 8.270 nan 0.000 0.470 240 V N 0.658 120.559 119.914 -0.022 0.000 2.962 240 V HA 0.776 4.961 4.120 0.107 0.000 0.313 240 V C -0.950 175.078 176.094 -0.110 0.000 1.099 240 V CA -1.003 61.243 62.300 -0.091 0.000 0.971 240 V CB 2.510 34.243 31.823 -0.150 0.000 1.028 240 V HN 0.884 nan 8.190 nan 0.000 0.430 241 K N 1.872 122.191 120.400 -0.136 0.000 2.509 241 K HA 0.846 5.231 4.320 0.107 0.000 0.266 241 K C 0.046 176.541 176.600 -0.175 0.000 0.987 241 K CA -0.260 55.945 56.287 -0.137 0.000 0.868 241 K CB 2.128 34.581 32.500 -0.077 0.000 1.421 241 K HN 1.838 nan 8.250 nan 0.000 0.444 242 G N 0.212 108.887 108.800 -0.208 0.000 2.660 242 G HA2 -0.230 3.794 3.960 0.107 0.000 0.215 242 G HA3 -0.230 3.794 3.960 0.107 0.000 0.215 242 G C -1.609 173.051 174.900 -0.400 0.000 1.345 242 G CA -0.590 44.425 45.100 -0.142 0.000 0.877 242 G HN 0.419 nan 8.290 nan 0.000 0.549 243 Y N -1.613 118.658 120.300 -0.048 0.000 2.581 243 Y HA 0.709 5.320 4.550 0.103 0.000 0.345 243 Y C 0.075 175.976 175.900 0.002 0.000 1.036 243 Y CA -0.849 57.237 58.100 -0.023 0.000 1.042 243 Y CB 2.105 40.555 38.460 -0.017 0.000 1.289 243 Y HN 0.747 nan 8.280 nan 0.000 0.471 244 L N 2.694 124.031 121.223 0.192 0.000 2.333 244 L HA 0.608 5.012 4.340 0.107 0.000 0.280 244 L C -0.691 176.284 176.870 0.175 0.000 1.004 244 L CA -0.700 54.218 54.840 0.130 0.000 0.820 244 L CB 1.294 43.350 42.059 -0.004 0.000 1.247 244 L HN 0.688 nan 8.230 nan 0.000 0.416 245 R N 5.389 125.958 120.500 0.115 0.000 2.294 245 R HA 0.787 5.192 4.340 0.107 0.000 0.319 245 R C -1.705 174.643 176.300 0.081 0.000 0.984 245 R CA -0.419 55.732 56.100 0.085 0.000 0.861 245 R CB 0.635 30.861 30.300 -0.123 0.000 1.104 245 R HN 0.782 nan 8.270 nan 0.000 0.451 246 L N 3.165 124.495 121.223 0.178 0.000 2.393 246 L HA 0.562 4.966 4.340 0.107 0.000 0.260 246 L C -0.976 176.025 176.870 0.218 0.000 1.002 246 L CA -1.049 53.853 54.840 0.104 0.000 0.818 246 L CB 2.428 44.415 42.059 -0.120 0.000 1.369 246 L HN 0.554 nan 8.230 nan 0.000 0.412 247 K N 2.466 122.962 120.400 0.159 0.000 2.507 247 K HA 0.720 5.104 4.320 0.107 0.000 0.252 247 K C -1.686 174.971 176.600 0.095 0.000 0.943 247 K CA -0.460 55.925 56.287 0.163 0.000 0.808 247 K CB 1.665 34.276 32.500 0.185 0.000 1.142 247 K HN 0.610 nan 8.250 nan 0.000 0.426 248 M N 3.466 123.098 119.600 0.054 0.000 2.197 248 M HA 0.301 4.845 4.480 0.107 0.000 0.301 248 M C -0.979 175.251 176.300 -0.116 0.000 0.987 248 M CA -0.685 54.601 55.300 -0.024 0.000 0.921 248 M CB 2.294 34.878 32.600 -0.027 0.000 1.569 248 M HN 0.782 nan 8.290 nan 0.000 0.431 249 T N -1.058 113.400 114.554 -0.161 0.000 2.900 249 T HA 0.632 5.046 4.350 0.107 0.000 0.303 249 T C -1.213 173.343 174.700 -0.241 0.000 1.142 249 T CA -0.761 61.225 62.100 -0.191 0.000 1.007 249 T CB 1.280 70.096 68.868 -0.087 0.000 1.156 249 T HN 0.372 nan 8.240 nan 0.000 0.490 250 Y N 0.794 121.087 120.300 -0.013 0.000 2.310 250 Y HA 0.560 5.184 4.550 0.122 0.000 0.326 250 Y C 0.447 176.366 175.900 0.032 0.000 1.151 250 Y CA -1.217 56.897 58.100 0.024 0.000 1.195 250 Y CB 0.762 39.236 38.460 0.023 0.000 1.210 250 Y HN 0.528 nan 8.280 nan 0.000 0.483 251 L N 6.266 127.624 121.223 0.225 0.000 2.483 251 L HA 0.147 4.551 4.340 0.107 0.000 0.276 251 L C -1.715 175.237 176.870 0.137 0.000 1.213 251 L CA -1.187 53.741 54.840 0.147 0.000 0.843 251 L CB -0.420 41.710 42.059 0.118 0.000 1.107 251 L HN 0.521 nan 8.230 nan 0.000 0.487 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 63.147 63.100 0.079 0.000 0.800 252 P CB 0.000 31.743 31.700 0.072 0.000 0.726