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 3q91_1_B DATA FIRST_RESID 40 DATA SEQUENCE HDSVTVLLFN SSRRSLVLVK QXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXAGV TVELCAGLVD QPGLSLEEVA CKEAWEECGY HLAPSDLRRV DATA SEQUENCE ATYWSGVXXX XSRQTMFYTE VTDAQRSGXX XXXXXXXXLI EVVHLPLEGA DATA SEQUENCE QAFADDPDIP KTLGVIFGVS WFLSQVAPNL D 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 40 H HA 0.000 nan 4.556 nan 0.000 0.296 40 H C 0.000 175.288 175.328 -0.067 0.000 0.993 40 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 40 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 41 D N 1.233 121.598 120.400 -0.058 0.000 2.352 41 D HA 0.294 4.932 4.640 -0.003 0.000 0.238 41 D C 0.207 176.454 176.300 -0.088 0.000 1.286 41 D CA 0.781 54.696 54.000 -0.140 0.000 0.923 41 D CB 0.736 41.443 40.800 -0.154 0.000 1.146 41 D HN 0.556 nan 8.370 nan 0.000 0.471 42 S N -1.931 113.685 115.700 -0.140 0.000 2.611 42 S HA 0.661 5.129 4.470 -0.003 0.000 0.268 42 S C -1.167 173.369 174.600 -0.107 0.000 1.156 42 S CA -0.974 57.174 58.200 -0.086 0.000 0.817 42 S CB 1.012 64.170 63.200 -0.069 0.000 1.122 42 S HN 0.629 nan 8.310 nan 0.000 0.466 43 V N -1.459 118.436 119.914 -0.031 0.000 2.971 43 V HA 0.988 5.106 4.120 -0.003 0.000 0.309 43 V C -0.497 175.625 176.094 0.048 0.000 1.130 43 V CA -0.135 62.178 62.300 0.021 0.000 0.964 43 V CB 1.212 33.142 31.823 0.179 0.000 1.029 43 V HN 1.554 nan 8.190 nan 0.000 0.427 44 T N 0.259 114.846 114.554 0.054 0.000 2.906 44 T HA 0.830 5.178 4.350 -0.003 0.000 0.295 44 T C -1.049 173.733 174.700 0.137 0.000 1.061 44 T CA -0.702 61.448 62.100 0.085 0.000 1.000 44 T CB 1.793 70.711 68.868 0.084 0.000 1.103 44 T HN 1.901 nan 8.240 nan 0.000 0.486 45 V N 2.694 122.683 119.914 0.124 0.000 2.655 45 V HA 0.676 4.794 4.120 -0.003 0.000 0.301 45 V C -1.625 174.523 176.094 0.090 0.000 1.082 45 V CA -0.951 61.435 62.300 0.143 0.000 0.899 45 V CB 1.552 33.451 31.823 0.127 0.000 1.014 45 V HN 1.076 nan 8.190 nan 0.000 0.429 46 L N 7.598 128.901 121.223 0.133 0.000 2.282 46 L HA 0.750 5.088 4.340 -0.003 0.000 0.288 46 L C -1.034 175.935 176.870 0.165 0.000 1.033 46 L CA 0.154 55.081 54.840 0.146 0.000 0.807 46 L CB 1.362 43.551 42.059 0.217 0.000 1.209 46 L HN 0.661 nan 8.230 nan 0.000 0.423 47 L N 5.465 126.703 121.223 0.025 0.000 2.334 47 L HA 0.503 4.841 4.340 -0.003 0.000 0.276 47 L C -0.865 176.045 176.870 0.067 0.000 1.014 47 L CA -0.255 54.547 54.840 -0.063 0.000 0.815 47 L CB 1.474 43.338 42.059 -0.325 0.000 1.268 47 L HN 0.514 nan 8.230 nan 0.000 0.428 48 F N 3.108 123.059 119.950 0.001 0.000 2.402 48 F HA 0.428 4.954 4.527 -0.002 0.000 0.355 48 F C 0.018 175.828 175.800 0.015 0.000 1.123 48 F CA -0.915 57.096 58.000 0.019 0.000 1.021 48 F CB 0.833 39.998 39.000 0.275 0.000 1.160 48 F HN 0.470 nan 8.300 nan 0.000 0.451 49 N N 4.126 122.512 118.700 -0.524 0.000 2.439 49 N HA 0.051 4.790 4.740 -0.003 0.000 0.243 49 N C 0.522 175.521 175.510 -0.851 0.000 1.088 49 N CA 0.280 53.056 53.050 -0.457 0.000 0.940 49 N CB 1.148 39.598 38.487 -0.062 0.000 1.180 49 N HN 0.696 nan 8.380 nan 0.000 0.505 50 S N 1.860 117.095 115.700 -0.775 0.000 2.400 50 S HA -0.116 4.352 4.470 -0.003 0.000 0.232 50 S C 1.715 176.183 174.600 -0.219 0.000 1.025 50 S CA 1.113 58.987 58.200 -0.543 0.000 0.993 50 S CB 0.051 63.154 63.200 -0.162 0.000 0.808 50 S HN 0.637 nan 8.310 nan 0.000 0.478 51 S N 1.393 117.002 115.700 -0.150 0.000 2.428 51 S HA 0.033 4.501 4.470 -0.003 0.000 0.230 51 S C 1.616 176.187 174.600 -0.047 0.000 1.014 51 S CA 0.661 58.824 58.200 -0.061 0.000 0.957 51 S CB -0.054 63.124 63.200 -0.036 0.000 0.784 51 S HN 0.521 nan 8.310 nan 0.000 0.499 52 R N 0.069 120.531 120.500 -0.065 0.000 2.437 52 R HA 0.334 4.672 4.340 -0.003 0.000 0.257 52 R C -0.158 176.152 176.300 0.016 0.000 0.927 52 R CA -0.291 55.794 56.100 -0.025 0.000 1.078 52 R CB 0.266 30.549 30.300 -0.028 0.000 1.161 52 R HN 0.060 nan 8.270 nan 0.000 0.529 53 R N 1.312 121.811 120.500 -0.002 0.000 3.416 53 R HA -0.128 4.211 4.340 -0.003 0.000 0.263 53 R C -0.830 175.628 176.300 0.263 0.000 1.053 53 R CA 0.730 56.955 56.100 0.208 0.000 0.705 53 R CB -1.843 28.600 30.300 0.238 0.000 1.124 53 R HN 0.163 nan 8.270 nan 0.000 0.444 54 S N -0.213 115.575 115.700 0.147 0.000 2.689 54 S HA 0.738 5.206 4.470 -0.003 0.000 0.306 54 S C 0.127 174.802 174.600 0.123 0.000 1.104 54 S CA -0.879 57.400 58.200 0.133 0.000 0.973 54 S CB 2.139 65.429 63.200 0.150 0.000 1.121 54 S HN 0.205 nan 8.310 nan 0.000 0.523 55 L N 1.397 122.607 121.223 -0.022 0.000 2.325 55 L HA 0.565 4.904 4.340 -0.003 0.000 0.278 55 L C -0.875 175.860 176.870 -0.225 0.000 1.023 55 L CA -0.849 53.922 54.840 -0.115 0.000 0.811 55 L CB 1.517 43.449 42.059 -0.212 0.000 1.249 55 L HN 0.330 nan 8.230 nan 0.000 0.431 56 V N 4.423 124.165 119.914 -0.287 0.000 2.432 56 V HA 0.434 4.552 4.120 -0.003 0.000 0.275 56 V C 0.247 176.190 176.094 -0.251 0.000 1.043 56 V CA -0.248 61.798 62.300 -0.424 0.000 0.925 56 V CB 1.011 32.526 31.823 -0.512 0.000 0.985 56 V HN 0.518 nan 8.190 nan 0.000 0.466 57 L N 4.681 125.769 121.223 -0.224 0.000 2.194 57 L HA 0.829 5.168 4.340 -0.003 0.000 0.248 57 L C -0.904 175.918 176.870 -0.081 0.000 1.071 57 L CA -1.020 53.751 54.840 -0.114 0.000 0.901 57 L CB 2.375 44.379 42.059 -0.093 0.000 1.497 57 L HN 0.314 nan 8.230 nan 0.000 0.442 58 V N -0.067 119.832 119.914 -0.026 0.000 3.007 58 V HA 0.481 4.599 4.120 -0.003 0.000 0.311 58 V C -0.908 175.197 176.094 0.020 0.000 1.120 58 V CA -0.872 61.425 62.300 -0.005 0.000 0.980 58 V CB 2.544 34.368 31.823 0.001 0.000 1.033 58 V HN 0.584 nan 8.190 nan 0.000 0.429 59 K N 2.061 122.475 120.400 0.023 0.000 2.316 59 K HA 0.724 5.042 4.320 -0.003 0.000 0.251 59 K C -1.038 175.578 176.600 0.027 0.000 0.934 59 K CA -0.691 55.617 56.287 0.034 0.000 0.802 59 K CB 2.688 35.210 32.500 0.038 0.000 1.171 59 K HN 0.670 nan 8.250 nan 0.000 0.426 98 G N 0.809 109.616 108.800 0.013 0.000 3.702 98 G HA2 0.457 4.415 3.960 -0.003 0.000 0.288 98 G HA3 0.457 4.415 3.960 -0.003 0.000 0.288 98 G C 0.388 175.298 174.900 0.017 0.000 1.193 98 G CA 0.573 45.681 45.100 0.013 0.000 0.952 98 G HN 1.248 nan 8.290 nan 0.000 0.544 99 V N 0.155 120.082 119.914 0.021 0.000 2.389 99 V HA 0.645 4.763 4.120 -0.003 0.000 0.264 99 V C 0.198 176.313 176.094 0.035 0.000 1.049 99 V CA -0.468 61.849 62.300 0.030 0.000 0.932 99 V CB 0.236 32.080 31.823 0.036 0.000 1.011 99 V HN 0.195 nan 8.190 nan 0.000 0.475 100 T N 2.604 117.179 114.554 0.036 0.000 2.758 100 T HA 0.608 4.956 4.350 -0.003 0.000 0.285 100 T C -0.392 174.344 174.700 0.060 0.000 0.981 100 T CA -0.599 61.526 62.100 0.042 0.000 0.965 100 T CB 1.230 70.117 68.868 0.032 0.000 0.927 100 T HN 0.618 nan 8.240 nan 0.000 0.448 101 V N 5.064 125.031 119.914 0.089 0.000 2.427 101 V HA 0.335 4.453 4.120 -0.003 0.000 0.268 101 V C 0.397 176.553 176.094 0.103 0.000 1.046 101 V CA -0.118 62.254 62.300 0.121 0.000 0.970 101 V CB 0.134 32.103 31.823 0.243 0.000 1.001 101 V HN 0.933 nan 8.190 nan 0.000 0.476 102 E N 4.012 124.255 120.200 0.072 0.000 2.355 102 E HA 0.609 4.957 4.350 -0.003 0.000 0.261 102 E C -1.008 175.622 176.600 0.050 0.000 0.943 102 E CA -1.056 55.382 56.400 0.062 0.000 0.806 102 E CB 2.300 32.029 29.700 0.049 0.000 1.286 102 E HN 0.417 nan 8.360 nan 0.000 0.424 103 L N 0.872 122.128 121.223 0.055 0.000 2.418 103 L HA 0.218 4.557 4.340 -0.003 0.000 0.265 103 L C 0.365 177.256 176.870 0.036 0.000 1.143 103 L CA -0.795 54.072 54.840 0.044 0.000 0.809 103 L CB 0.928 43.028 42.059 0.067 0.000 1.124 103 L HN 0.622 nan 8.230 nan 0.000 0.456 104 C N 3.033 122.346 119.300 0.021 0.000 2.596 104 C HA 0.494 4.952 4.460 -0.003 0.000 0.414 104 C C 0.514 175.531 174.990 0.045 0.000 1.396 104 C CA -0.191 58.841 59.018 0.024 0.000 1.698 104 C CB -1.449 26.297 27.740 0.010 0.000 2.572 104 C HN 0.852 nan 8.230 nan 0.000 0.604 105 A N 4.356 127.202 122.820 0.044 0.000 2.601 105 A HA 0.976 5.294 4.320 -0.003 0.000 0.291 105 A C -0.387 177.223 177.584 0.042 0.000 1.075 105 A CA 0.113 52.179 52.037 0.049 0.000 0.671 105 A CB 1.053 20.081 19.000 0.047 0.000 1.277 105 A HN 2.150 nan 8.150 nan 0.000 0.417 106 G N -0.818 108.006 108.800 0.040 0.000 2.466 106 G HA2 0.567 4.525 3.960 -0.003 0.000 0.291 106 G HA3 0.567 4.525 3.960 -0.003 0.000 0.291 106 G C -1.645 173.274 174.900 0.032 0.000 1.460 106 G CA -0.768 44.353 45.100 0.036 0.000 0.791 106 G HN 0.838 nan 8.290 nan 0.000 0.505 107 L N 0.514 121.758 121.223 0.035 0.000 2.371 107 L HA 0.363 4.701 4.340 -0.003 0.000 0.272 107 L C 0.684 177.583 176.870 0.049 0.000 1.124 107 L CA -0.918 53.948 54.840 0.044 0.000 0.816 107 L CB 1.683 43.781 42.059 0.065 0.000 1.129 107 L HN 0.259 nan 8.230 nan 0.000 0.448 108 V N 3.028 122.963 119.914 0.035 0.000 2.356 108 V HA -0.072 4.046 4.120 -0.003 0.000 0.244 108 V C 0.586 176.710 176.094 0.050 0.000 1.120 108 V CA 0.517 62.829 62.300 0.019 0.000 1.181 108 V CB 0.123 31.932 31.823 -0.023 0.000 1.244 108 V HN 0.769 nan 8.190 nan 0.000 0.487 109 D N 2.396 122.837 120.400 0.069 0.000 2.468 109 D HA 0.023 4.662 4.640 -0.003 0.000 0.243 109 D C 1.230 177.577 176.300 0.079 0.000 0.994 109 D CA 0.491 54.561 54.000 0.116 0.000 0.932 109 D CB 0.376 41.228 40.800 0.085 0.000 1.078 109 D HN 0.541 nan 8.370 nan 0.000 0.473 110 Q N 0.805 120.630 119.800 0.042 0.000 2.340 110 Q HA 0.300 4.638 4.340 -0.003 0.000 0.249 110 Q C -2.356 173.647 176.000 0.006 0.000 0.957 110 Q CA -1.385 54.434 55.803 0.027 0.000 0.882 110 Q CB 1.135 29.885 28.738 0.020 0.000 1.235 110 Q HN -0.045 nan 8.270 nan 0.000 0.439 111 P HA 0.138 nan 4.420 nan 0.000 0.266 111 P C -0.355 176.938 177.300 -0.011 0.000 1.195 111 P CA 0.823 63.916 63.100 -0.010 0.000 0.768 111 P CB 0.548 32.245 31.700 -0.005 0.000 0.838 112 G N 1.850 110.639 108.800 -0.017 0.000 2.295 112 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.287 112 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.287 112 G C -0.383 174.508 174.900 -0.015 0.000 1.055 112 G CA -0.317 44.774 45.100 -0.015 0.000 0.922 112 G HN 0.477 nan 8.290 nan 0.000 0.503 113 L N 0.583 121.797 121.223 -0.016 0.000 2.333 113 L HA 0.571 4.909 4.340 -0.003 0.000 0.280 113 L C 0.995 177.853 176.870 -0.020 0.000 1.004 113 L CA -0.726 54.103 54.840 -0.017 0.000 0.820 113 L CB 1.868 43.920 42.059 -0.012 0.000 1.247 113 L HN 0.287 nan 8.230 nan 0.000 0.416 114 S N 2.443 118.127 115.700 -0.027 0.000 2.560 114 S HA 0.120 4.589 4.470 -0.003 0.000 0.284 114 S C 1.365 175.947 174.600 -0.031 0.000 1.327 114 S CA -0.357 57.826 58.200 -0.028 0.000 1.055 114 S CB 0.582 63.756 63.200 -0.043 0.000 0.868 114 S HN 0.580 nan 8.310 nan 0.000 0.506 115 L N 3.414 124.640 121.223 0.004 0.000 2.013 115 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 115 L C 2.634 179.456 176.870 -0.080 0.000 1.073 115 L CA 1.712 56.587 54.840 0.059 0.000 0.753 115 L CB -0.611 41.586 42.059 0.230 0.000 0.890 115 L HN 0.764 nan 8.230 nan 0.000 0.432 116 E N 0.007 120.048 120.200 -0.265 0.000 2.268 116 E HA -0.199 4.150 4.350 -0.003 0.000 0.195 116 E C 1.656 178.060 176.600 -0.327 0.000 0.995 116 E CA 0.877 56.916 56.400 -0.601 0.000 0.836 116 E CB -0.328 29.016 29.700 -0.593 0.000 0.763 116 E HN 0.613 nan 8.360 nan 0.000 0.491 117 E N 1.103 121.196 120.200 -0.179 0.000 2.047 117 E HA -0.091 4.258 4.350 -0.003 0.000 0.191 117 E C 2.359 178.911 176.600 -0.080 0.000 0.987 117 E CA 1.194 57.525 56.400 -0.115 0.000 0.799 117 E CB -0.056 29.599 29.700 -0.075 0.000 0.752 117 E HN 0.080 nan 8.360 nan 0.000 0.449 118 V N 1.852 121.733 119.914 -0.055 0.000 2.380 118 V HA -0.327 3.792 4.120 -0.003 0.000 0.251 118 V C 2.420 178.507 176.094 -0.010 0.000 1.063 118 V CA 1.945 64.237 62.300 -0.013 0.000 1.055 118 V CB -0.894 30.936 31.823 0.011 0.000 0.657 118 V HN 0.297 nan 8.190 nan 0.000 0.455 119 A N -0.785 121.999 122.820 -0.061 0.000 1.858 119 A HA -0.271 4.048 4.320 -0.003 0.000 0.216 119 A C 2.388 179.944 177.584 -0.047 0.000 1.190 119 A CA 2.298 54.301 52.037 -0.057 0.000 0.617 119 A CB -1.204 17.661 19.000 -0.225 0.000 0.827 119 A HN 0.599 nan 8.150 nan 0.000 0.443 120 C N -0.751 118.495 119.300 -0.091 0.000 2.413 120 C HA -0.090 4.368 4.460 -0.003 0.000 0.276 120 C C 2.691 177.711 174.990 0.050 0.000 1.248 120 C CA 1.366 60.355 59.018 -0.048 0.000 1.742 120 C CB -1.124 26.554 27.740 -0.103 0.000 2.017 120 C HN 0.754 nan 8.230 nan 0.000 0.481 121 K N 0.873 121.299 120.400 0.044 0.000 2.009 121 K HA -0.186 4.132 4.320 -0.003 0.000 0.210 121 K C 2.039 178.734 176.600 0.158 0.000 1.049 121 K CA 1.639 57.990 56.287 0.106 0.000 0.929 121 K CB -0.126 32.414 32.500 0.066 0.000 0.714 121 K HN 0.426 nan 8.250 nan 0.000 0.440 122 E N 0.052 120.313 120.200 0.102 0.000 2.152 122 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 122 E C 1.996 178.657 176.600 0.101 0.000 0.983 122 E CA 0.902 57.356 56.400 0.091 0.000 0.818 122 E CB -0.165 29.573 29.700 0.063 0.000 0.758 122 E HN 0.444 nan 8.360 nan 0.000 0.467 123 A N 1.810 124.695 122.820 0.108 0.000 1.917 123 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 123 A C 2.006 179.728 177.584 0.230 0.000 1.182 123 A CA 1.497 53.611 52.037 0.129 0.000 0.633 123 A CB -1.038 18.022 19.000 0.101 0.000 0.819 123 A HN 0.535 nan 8.150 nan 0.000 0.448 124 W N 0.457 121.797 121.300 0.066 0.000 2.452 124 W HA -0.075 4.583 4.660 -0.004 0.000 0.313 124 W C 1.918 178.474 176.519 0.062 0.000 1.176 124 W CA 1.532 58.925 57.345 0.079 0.000 1.350 124 W CB -0.269 29.232 29.460 0.068 0.000 1.148 124 W HN 0.508 nan 8.180 nan 0.000 0.498 125 E N 0.441 120.702 120.200 0.102 0.000 2.051 125 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 125 E C 1.957 178.510 176.600 -0.079 0.000 0.991 125 E CA 1.752 58.135 56.400 -0.029 0.000 0.799 125 E CB -0.322 29.430 29.700 0.087 0.000 0.748 125 E HN 0.454 nan 8.360 nan 0.000 0.449 126 E N -0.302 119.889 120.200 -0.015 0.000 2.033 126 E HA -0.080 4.268 4.350 -0.003 0.000 0.189 126 E C 2.012 178.596 176.600 -0.027 0.000 0.979 126 E CA 1.026 57.416 56.400 -0.016 0.000 0.802 126 E CB 0.105 29.812 29.700 0.012 0.000 0.763 126 E HN 0.247 nan 8.360 nan 0.000 0.449 127 C N -0.503 118.803 119.300 0.010 0.000 2.912 127 C HA 0.334 4.792 4.460 -0.003 0.000 0.274 127 C C 1.419 176.476 174.990 0.112 0.000 1.248 127 C CA 0.132 59.201 59.018 0.086 0.000 1.694 127 C CB -0.099 27.713 27.740 0.121 0.000 2.024 127 C HN 0.681 nan 8.230 nan 0.000 0.605 128 G N 0.251 108.991 108.800 -0.100 0.000 2.225 128 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.264 128 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.264 128 G C -0.460 174.336 174.900 -0.173 0.000 1.060 128 G CA -0.118 44.757 45.100 -0.374 0.000 0.833 128 G HN 0.589 nan 8.290 nan 0.000 0.498 129 Y N -0.694 119.665 120.300 0.098 0.000 2.376 129 Y HA 0.549 5.098 4.550 -0.002 0.000 0.340 129 Y C 0.541 176.718 175.900 0.462 0.000 0.965 129 Y CA -1.091 57.154 58.100 0.241 0.000 1.078 129 Y CB 1.545 40.071 38.460 0.110 0.000 1.193 129 Y HN 0.360 nan 8.280 nan 0.000 0.452 130 H N 4.148 123.489 119.070 0.452 0.000 2.690 130 H HA 0.548 5.102 4.556 -0.002 0.000 0.314 130 H C -1.421 173.998 175.328 0.152 0.000 1.069 130 H CA 0.027 56.214 56.048 0.232 0.000 1.436 130 H CB 0.300 30.102 29.762 0.068 0.000 1.462 130 H HN 0.595 nan 8.280 nan 0.000 0.511 131 L N 4.073 125.038 121.223 -0.430 0.000 2.401 131 L HA 0.654 4.993 4.340 -0.003 0.000 0.266 131 L C -0.528 176.055 176.870 -0.479 0.000 0.991 131 L CA -1.282 53.339 54.840 -0.365 0.000 0.818 131 L CB 2.130 44.099 42.059 -0.150 0.000 1.321 131 L HN 0.724 nan 8.230 nan 0.000 0.413 132 A N 2.642 125.261 122.820 -0.335 0.000 2.312 132 A HA 0.665 4.983 4.320 -0.003 0.000 0.326 132 A C -2.035 175.445 177.584 -0.174 0.000 1.172 132 A CA -1.575 50.327 52.037 -0.224 0.000 0.821 132 A CB 0.947 19.860 19.000 -0.145 0.000 1.166 132 A HN 0.565 nan 8.150 nan 0.000 0.493 133 P HA -0.233 nan 4.420 nan 0.000 0.218 133 P C 1.532 178.754 177.300 -0.130 0.000 1.150 133 P CA 2.342 65.340 63.100 -0.169 0.000 0.841 133 P CB 0.122 31.742 31.700 -0.133 0.000 0.784 134 S N -2.086 113.560 115.700 -0.089 0.000 2.515 134 S HA -0.083 4.385 4.470 -0.003 0.000 0.231 134 S C 1.463 176.037 174.600 -0.044 0.000 0.987 134 S CA 0.825 58.994 58.200 -0.052 0.000 0.936 134 S CB -0.799 62.380 63.200 -0.034 0.000 0.766 134 S HN 0.143 nan 8.310 nan 0.000 0.528 135 D N 1.687 122.044 120.400 -0.071 0.000 2.194 135 D HA 0.127 4.765 4.640 -0.003 0.000 0.204 135 D C 0.592 176.856 176.300 -0.060 0.000 0.964 135 D CA 0.327 54.289 54.000 -0.064 0.000 0.846 135 D CB -0.174 40.571 40.800 -0.092 0.000 0.962 135 D HN 0.417 nan 8.370 nan 0.000 0.490 136 L N 1.509 122.680 121.223 -0.086 0.000 2.455 136 L HA 0.166 4.505 4.340 -0.003 0.000 0.272 136 L C 0.864 177.792 176.870 0.096 0.000 1.174 136 L CA -0.014 54.795 54.840 -0.051 0.000 0.869 136 L CB 0.586 42.484 42.059 -0.268 0.000 1.130 136 L HN -0.198 nan 8.230 nan 0.000 0.474 137 R N 3.684 124.311 120.500 0.212 0.000 2.393 137 R HA 0.329 4.667 4.340 -0.003 0.000 0.310 137 R C -0.364 176.144 176.300 0.347 0.000 0.968 137 R CA -0.827 55.444 56.100 0.286 0.000 0.867 137 R CB 1.160 31.678 30.300 0.364 0.000 1.124 137 R HN 0.560 nan 8.270 nan 0.000 0.450 138 R N 3.880 124.539 120.500 0.266 0.000 2.242 138 R HA 0.047 4.385 4.340 -0.003 0.000 0.334 138 R C 1.167 177.455 176.300 -0.021 0.000 1.071 138 R CA -0.154 55.986 56.100 0.065 0.000 0.922 138 R CB 0.929 31.252 30.300 0.037 0.000 1.023 138 R HN 0.661 nan 8.270 nan 0.000 0.458 139 V N 2.367 122.173 119.914 -0.181 0.000 2.426 139 V HA 0.408 4.526 4.120 -0.003 0.000 0.242 139 V C 0.458 176.451 176.094 -0.168 0.000 1.036 139 V CA 1.286 63.391 62.300 -0.326 0.000 1.044 139 V CB -0.056 31.167 31.823 -0.999 0.000 0.688 139 V HN 0.737 nan 8.190 nan 0.000 0.462 140 A N -1.166 121.565 122.820 -0.148 0.000 2.601 140 A HA 0.693 5.011 4.320 -0.003 0.000 0.291 140 A C -0.528 176.978 177.584 -0.130 0.000 1.075 140 A CA 0.219 52.230 52.037 -0.043 0.000 0.671 140 A CB 1.265 20.309 19.000 0.073 0.000 1.277 140 A HN 0.442 nan 8.150 nan 0.000 0.417 141 T N 0.114 114.603 114.554 -0.107 0.000 2.893 141 T HA 0.818 5.166 4.350 -0.003 0.000 0.293 141 T C -1.243 173.376 174.700 -0.135 0.000 1.027 141 T CA -0.162 61.753 62.100 -0.307 0.000 0.988 141 T CB 0.835 69.539 68.868 -0.274 0.000 1.043 141 T HN 1.547 nan 8.240 nan 0.000 0.461 142 Y N 0.313 120.500 120.300 -0.188 0.000 2.788 142 Y HA 0.773 5.320 4.550 -0.005 0.000 0.335 142 Y C -2.114 173.676 175.900 -0.184 0.000 1.287 142 Y CA -2.065 55.977 58.100 -0.098 0.000 1.068 142 Y CB 0.708 39.102 38.460 -0.111 0.000 1.340 142 Y HN 0.611 nan 8.280 nan 0.000 0.449 143 W N 1.098 122.500 121.300 0.170 0.000 2.529 143 W HA 0.769 5.426 4.660 -0.004 0.000 0.321 143 W C -0.009 176.600 176.519 0.150 0.000 1.047 143 W CA -0.372 57.028 57.345 0.091 0.000 1.216 143 W CB 2.293 31.776 29.460 0.038 0.000 1.357 143 W HN 0.624 nan 8.180 nan 0.000 0.489 144 S N 0.787 116.657 115.700 0.282 0.000 2.677 144 S HA 0.710 5.178 4.470 -0.003 0.000 0.304 144 S C 0.750 175.470 174.600 0.201 0.000 1.108 144 S CA 0.313 58.642 58.200 0.215 0.000 0.944 144 S CB 1.334 64.636 63.200 0.170 0.000 1.127 144 S HN 1.171 nan 8.310 nan 0.000 0.511 145 G N 0.671 109.554 108.800 0.139 0.000 2.640 145 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.226 145 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.226 145 G C 0.755 175.722 174.900 0.111 0.000 1.222 145 G CA 0.302 45.473 45.100 0.117 0.000 0.729 145 G HN 2.219 nan 8.290 nan 0.000 0.516 152 R N 2.545 122.385 120.500 -1.101 0.000 2.641 152 R HA 0.570 4.908 4.340 -0.003 0.000 0.269 152 R C -0.414 175.440 176.300 -0.743 0.000 1.074 152 R CA -0.005 55.242 56.100 -1.423 0.000 1.133 152 R CB 0.713 30.232 30.300 -1.302 0.000 1.029 152 R HN 0.740 nan 8.270 nan 0.000 0.488 153 Q N 1.058 120.385 119.800 -0.787 0.000 2.353 153 Q HA 0.297 4.635 4.340 -0.003 0.000 0.275 153 Q C -1.794 173.675 176.000 -0.885 0.000 1.029 153 Q CA -0.655 54.718 55.803 -0.716 0.000 0.848 153 Q CB 2.602 30.926 28.738 -0.689 0.000 1.390 153 Q HN 0.693 nan 8.270 nan 0.000 0.401 154 T N 3.546 117.726 114.554 -0.623 0.000 2.809 154 T HA 0.452 4.800 4.350 -0.003 0.000 0.284 154 T C -0.740 173.560 174.700 -0.668 0.000 0.992 154 T CA -0.472 61.229 62.100 -0.666 0.000 0.957 154 T CB 0.939 69.448 68.868 -0.598 0.000 0.942 154 T HN 0.623 nan 8.240 nan 0.000 0.439 155 M N 4.092 123.357 119.600 -0.558 0.000 2.264 155 M HA 0.628 5.106 4.480 -0.003 0.000 0.352 155 M C -1.656 174.318 176.300 -0.543 0.000 1.173 155 M CA -0.422 54.682 55.300 -0.327 0.000 1.075 155 M CB 0.434 33.022 32.600 -0.020 0.000 1.621 155 M HN 0.486 nan 8.290 nan 0.000 0.457 156 F N 3.456 123.392 119.950 -0.022 0.000 2.538 156 F HA 0.521 5.045 4.527 -0.005 0.000 0.325 156 F C -0.919 174.916 175.800 0.059 0.000 1.066 156 F CA -0.586 57.412 58.000 -0.003 0.000 0.946 156 F CB 1.370 40.363 39.000 -0.012 0.000 1.199 156 F HN 0.456 nan 8.300 nan 0.000 0.473 157 Y N 0.631 121.034 120.300 0.173 0.000 2.462 157 Y HA 0.687 5.234 4.550 -0.005 0.000 0.346 157 Y C -0.728 175.290 175.900 0.196 0.000 0.976 157 Y CA -0.816 57.387 58.100 0.172 0.000 1.044 157 Y CB 2.074 40.674 38.460 0.233 0.000 1.230 157 Y HN 0.658 nan 8.280 nan 0.000 0.455 158 T N 4.543 118.601 114.554 -0.827 0.000 2.885 158 T HA 0.227 4.576 4.350 -0.003 0.000 0.322 158 T C -1.743 172.528 174.700 -0.715 0.000 1.387 158 T CA -0.759 60.828 62.100 -0.855 0.000 1.041 158 T CB 1.242 69.925 68.868 -0.308 0.000 1.287 158 T HN 0.833 nan 8.240 nan 0.000 0.491 159 E N 1.819 121.790 120.200 -0.382 0.000 2.354 159 E HA 0.553 4.901 4.350 -0.003 0.000 0.269 159 E C -0.295 176.276 176.600 -0.049 0.000 1.036 159 E CA -0.567 55.829 56.400 -0.006 0.000 0.876 159 E CB 0.782 30.593 29.700 0.186 0.000 1.009 159 E HN 0.541 nan 8.360 nan 0.000 0.416 160 V N 0.338 120.222 119.914 -0.050 0.000 3.160 160 V HA 0.748 4.866 4.120 -0.003 0.000 0.310 160 V C -0.313 175.789 176.094 0.012 0.000 1.181 160 V CA -0.467 61.839 62.300 0.009 0.000 1.047 160 V CB 1.520 33.381 31.823 0.064 0.000 1.068 160 V HN 0.839 nan 8.190 nan 0.000 0.441 161 T N -2.775 111.827 114.554 0.081 0.000 2.888 161 T HA 0.475 4.823 4.350 -0.003 0.000 0.288 161 T C 0.214 174.973 174.700 0.098 0.000 1.063 161 T CA -0.168 61.965 62.100 0.055 0.000 1.010 161 T CB 1.768 70.652 68.868 0.027 0.000 1.214 161 T HN 0.641 nan 8.240 nan 0.000 0.533 162 D N 0.618 121.044 120.400 0.043 0.000 2.221 162 D HA -0.074 4.564 4.640 -0.003 0.000 0.204 162 D C 2.208 178.500 176.300 -0.013 0.000 0.982 162 D CA 1.538 55.538 54.000 0.000 0.000 0.857 162 D CB -0.605 40.181 40.800 -0.022 0.000 0.934 162 D HN 0.756 nan 8.370 nan 0.000 0.475 163 A N 0.575 123.404 122.820 0.015 0.000 2.070 163 A HA -0.188 4.130 4.320 -0.003 0.000 0.220 163 A C 1.732 179.342 177.584 0.043 0.000 1.159 163 A CA 1.035 53.084 52.037 0.020 0.000 0.656 163 A CB -0.353 18.663 19.000 0.028 0.000 0.800 163 A HN 0.269 nan 8.150 nan 0.000 0.453 164 Q N -1.086 118.757 119.800 0.073 0.000 2.212 164 Q HA 0.203 4.541 4.340 -0.003 0.000 0.213 164 Q C 0.194 176.229 176.000 0.059 0.000 0.874 164 Q CA -0.142 55.750 55.803 0.147 0.000 0.965 164 Q CB 0.282 29.157 28.738 0.228 0.000 1.074 164 Q HN 0.490 nan 8.270 nan 0.000 0.473 165 R N 0.646 121.083 120.500 -0.104 0.000 2.480 165 R HA 0.324 4.662 4.340 -0.003 0.000 0.306 165 R C -0.494 175.714 176.300 -0.152 0.000 0.958 165 R CA -0.148 55.735 56.100 -0.362 0.000 0.861 165 R CB 1.695 31.697 30.300 -0.496 0.000 1.171 165 R HN 0.012 nan 8.270 nan 0.000 0.445 166 S N 1.673 117.287 115.700 -0.144 0.000 2.587 166 S HA 0.443 4.911 4.470 -0.003 0.000 0.260 166 S C 0.163 174.682 174.600 -0.136 0.000 1.353 166 S CA 0.189 58.328 58.200 -0.102 0.000 0.995 166 S CB 0.799 63.778 63.200 -0.369 0.000 0.912 166 S HN 0.741 nan 8.310 nan 0.000 0.568 179 I N -1.077 119.492 120.570 -0.000 0.000 2.863 179 I HA 0.781 4.949 4.170 -0.003 0.000 0.311 179 I C -0.752 175.366 176.117 0.001 0.000 1.026 179 I CA -0.526 60.776 61.300 0.004 0.000 1.077 179 I CB 2.448 40.452 38.000 0.006 0.000 1.262 179 I HN 0.531 nan 8.210 nan 0.000 0.461 180 E N 2.808 123.013 120.200 0.008 0.000 2.241 180 E HA 0.414 4.763 4.350 -0.003 0.000 0.263 180 E C -1.140 175.470 176.600 0.017 0.000 0.882 180 E CA -0.809 55.597 56.400 0.011 0.000 0.769 180 E CB 2.746 32.454 29.700 0.014 0.000 1.185 180 E HN 0.466 nan 8.360 nan 0.000 0.415 181 V N 3.026 122.954 119.914 0.024 0.000 2.843 181 V HA 0.110 4.228 4.120 -0.003 0.000 0.305 181 V C 0.055 176.179 176.094 0.050 0.000 1.065 181 V CA 0.046 62.363 62.300 0.028 0.000 1.116 181 V CB 1.073 32.940 31.823 0.073 0.000 0.968 181 V HN 0.402 nan 8.190 nan 0.000 0.487 182 V N 3.735 123.640 119.914 -0.014 0.000 2.789 182 V HA 0.447 4.566 4.120 -0.003 0.000 0.311 182 V C -1.092 174.928 176.094 -0.122 0.000 1.073 182 V CA -0.780 61.519 62.300 -0.002 0.000 0.921 182 V CB 2.181 33.981 31.823 -0.037 0.000 1.009 182 V HN 0.951 nan 8.190 nan 0.000 0.426 183 H N 3.662 122.694 119.070 -0.062 0.000 2.587 183 H HA 0.583 5.137 4.556 -0.003 0.000 0.325 183 H C -0.705 174.551 175.328 -0.121 0.000 1.012 183 H CA -0.394 55.611 56.048 -0.072 0.000 1.213 183 H CB 1.564 31.307 29.762 -0.032 0.000 1.431 183 H HN 0.447 nan 8.280 nan 0.000 0.492 184 L N 6.395 127.551 121.223 -0.112 0.000 2.272 184 L HA 0.453 4.791 4.340 -0.003 0.000 0.284 184 L C -2.597 174.218 176.870 -0.093 0.000 1.045 184 L CA -2.240 52.476 54.840 -0.207 0.000 0.842 184 L CB 0.589 42.404 42.059 -0.408 0.000 1.224 184 L HN 0.389 nan 8.230 nan 0.000 0.430 185 P HA -0.002 nan 4.420 nan 0.000 0.264 185 P C 1.051 178.360 177.300 0.016 0.000 1.183 185 P CA 0.236 63.347 63.100 0.018 0.000 0.763 185 P CB 0.626 32.339 31.700 0.021 0.000 0.807 186 L N 2.318 123.578 121.223 0.062 0.000 2.079 186 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 186 L C 2.207 179.111 176.870 0.056 0.000 1.081 186 L CA 1.726 56.602 54.840 0.059 0.000 0.752 186 L CB -0.540 41.587 42.059 0.114 0.000 0.896 186 L HN 0.509 nan 8.230 nan 0.000 0.433 187 E N -0.012 120.222 120.200 0.057 0.000 2.153 187 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 187 E C 1.651 178.281 176.600 0.049 0.000 0.988 187 E CA 1.086 57.516 56.400 0.050 0.000 0.811 187 E CB 0.015 29.742 29.700 0.046 0.000 0.746 187 E HN 0.454 nan 8.360 nan 0.000 0.466 188 G N -1.100 107.732 108.800 0.052 0.000 3.651 188 G HA2 0.327 4.285 3.960 -0.003 0.000 0.279 188 G HA3 0.327 4.285 3.960 -0.003 0.000 0.279 188 G C 0.916 175.880 174.900 0.107 0.000 1.024 188 G CA 0.340 45.484 45.100 0.074 0.000 0.813 188 G HN 0.258 nan 8.290 nan 0.000 0.518 189 A N 0.400 123.268 122.820 0.080 0.000 1.897 189 A HA 0.001 4.319 4.320 -0.003 0.000 0.215 189 A C 2.195 179.881 177.584 0.170 0.000 1.181 189 A CA 1.908 54.001 52.037 0.094 0.000 0.620 189 A CB -0.174 18.843 19.000 0.028 0.000 0.821 189 A HN 0.354 nan 8.150 nan 0.000 0.443 190 Q N 0.145 120.014 119.800 0.115 0.000 2.050 190 Q HA -0.033 4.305 4.340 -0.003 0.000 0.202 190 Q C 2.106 178.166 176.000 0.100 0.000 0.980 190 Q CA 2.290 58.151 55.803 0.098 0.000 0.840 190 Q CB -0.741 28.032 28.738 0.059 0.000 0.898 190 Q HN 0.527 nan 8.270 nan 0.000 0.424 191 A N -0.197 122.682 122.820 0.099 0.000 1.877 191 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 191 A C 2.075 179.718 177.584 0.098 0.000 1.186 191 A CA 1.515 53.601 52.037 0.081 0.000 0.620 191 A CB -1.186 17.859 19.000 0.075 0.000 0.822 191 A HN 0.579 nan 8.150 nan 0.000 0.443 192 F N 1.147 121.106 119.950 0.015 0.000 2.120 192 F HA -0.185 4.340 4.527 -0.004 0.000 0.300 192 F C 2.404 178.213 175.800 0.015 0.000 1.095 192 F CA 1.478 59.487 58.000 0.015 0.000 1.249 192 F CB -0.385 38.624 39.000 0.015 0.000 0.995 192 F HN 0.266 nan 8.300 nan 0.000 0.480 193 A N 0.422 123.302 122.820 0.100 0.000 1.841 193 A HA -0.190 4.128 4.320 -0.003 0.000 0.214 193 A C 1.950 179.480 177.584 -0.091 0.000 1.195 193 A CA 1.843 53.878 52.037 -0.004 0.000 0.611 193 A CB -1.228 17.845 19.000 0.122 0.000 0.835 193 A HN 0.453 nan 8.150 nan 0.000 0.443 194 D N 0.688 121.069 120.400 -0.032 0.000 2.203 194 D HA -0.126 4.512 4.640 -0.003 0.000 0.199 194 D C 0.515 176.772 176.300 -0.073 0.000 0.997 194 D CA 1.179 55.157 54.000 -0.036 0.000 0.863 194 D CB -0.493 40.302 40.800 -0.009 0.000 0.928 194 D HN 0.420 nan 8.370 nan 0.000 0.458 195 D N 0.703 121.032 120.400 -0.119 0.000 2.349 195 D HA -0.024 4.614 4.640 -0.003 0.000 0.266 195 D C -1.452 174.764 176.300 -0.139 0.000 1.293 195 D CA -1.428 52.497 54.000 -0.124 0.000 0.926 195 D CB 1.277 41.986 40.800 -0.151 0.000 1.090 195 D HN 0.076 nan 8.370 nan 0.000 0.502 196 P HA -0.035 nan 4.420 nan 0.000 0.229 196 P C 0.025 177.281 177.300 -0.073 0.000 1.160 196 P CA 0.406 63.461 63.100 -0.075 0.000 0.777 196 P CB 0.454 32.126 31.700 -0.047 0.000 0.814 197 D N 0.129 120.485 120.400 -0.073 0.000 2.538 197 D HA 0.234 4.872 4.640 -0.003 0.000 0.234 197 D C 0.265 176.521 176.300 -0.073 0.000 1.191 197 D CA 0.254 54.219 54.000 -0.058 0.000 0.828 197 D CB -0.363 40.413 40.800 -0.039 0.000 0.981 197 D HN 0.284 nan 8.370 nan 0.000 0.490 198 I N 1.117 121.616 120.570 -0.118 0.000 2.497 198 I HA 0.197 4.365 4.170 -0.003 0.000 0.284 198 I C -2.476 173.566 176.117 -0.125 0.000 1.060 198 I CA -2.272 58.944 61.300 -0.139 0.000 1.071 198 I CB 2.722 40.548 38.000 -0.291 0.000 1.216 198 I HN -0.365 nan 8.210 nan 0.000 0.442 199 P HA 0.150 nan 4.420 nan 0.000 0.263 199 P C -0.849 176.443 177.300 -0.013 0.000 1.247 199 P CA 0.178 63.260 63.100 -0.030 0.000 0.876 199 P CB 0.186 31.884 31.700 -0.004 0.000 0.928 200 K N 1.059 121.441 120.400 -0.030 0.000 2.393 200 K HA 0.693 5.012 4.320 -0.003 0.000 0.241 200 K C 0.675 177.292 176.600 0.028 0.000 1.055 200 K CA -0.742 55.554 56.287 0.016 0.000 0.951 200 K CB 0.699 33.190 32.500 -0.016 0.000 1.285 200 K HN 0.289 nan 8.250 nan 0.000 0.500 201 T N -2.051 112.534 114.554 0.052 0.000 2.940 201 T HA 0.246 4.594 4.350 -0.003 0.000 0.288 201 T C 0.652 175.380 174.700 0.046 0.000 1.045 201 T CA -0.840 61.286 62.100 0.042 0.000 1.018 201 T CB 0.908 69.807 68.868 0.051 0.000 1.151 201 T HN 0.321 nan 8.240 nan 0.000 0.529 202 L N 1.699 122.938 121.223 0.026 0.000 2.093 202 L HA 0.204 4.543 4.340 -0.003 0.000 0.208 202 L C 2.562 179.474 176.870 0.071 0.000 1.085 202 L CA 2.453 57.306 54.840 0.022 0.000 0.755 202 L CB -1.509 40.524 42.059 -0.043 0.000 0.904 202 L HN 1.022 nan 8.230 nan 0.000 0.435 203 G N -0.878 107.959 108.800 0.061 0.000 2.529 203 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.219 203 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.219 203 G C 1.570 176.562 174.900 0.153 0.000 1.177 203 G CA 1.463 46.635 45.100 0.121 0.000 0.773 203 G HN 0.338 nan 8.290 nan 0.000 0.573 204 V N 1.053 121.042 119.914 0.124 0.000 2.307 204 V HA -0.132 3.987 4.120 -0.003 0.000 0.245 204 V C 2.811 178.991 176.094 0.144 0.000 1.045 204 V CA 1.669 64.049 62.300 0.134 0.000 1.024 204 V CB -0.407 31.515 31.823 0.164 0.000 0.651 204 V HN 0.408 nan 8.190 nan 0.000 0.449 205 I N -0.801 119.853 120.570 0.139 0.000 2.226 205 I HA -0.250 3.919 4.170 -0.003 0.000 0.245 205 I C 2.356 178.569 176.117 0.161 0.000 1.100 205 I CA 1.826 63.204 61.300 0.130 0.000 1.374 205 I CB -0.429 37.626 38.000 0.092 0.000 1.057 205 I HN 0.349 nan 8.210 nan 0.000 0.413 206 F N 1.981 121.952 119.950 0.035 0.000 2.102 206 F HA -0.120 4.405 4.527 -0.004 0.000 0.298 206 F C 2.317 178.188 175.800 0.118 0.000 1.105 206 F CA 1.592 59.617 58.000 0.040 0.000 1.239 206 F CB -1.077 37.896 39.000 -0.044 0.000 0.991 206 F HN -0.007 nan 8.300 nan 0.000 0.474 207 G N 0.243 109.006 108.800 -0.061 0.000 2.476 207 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.218 207 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.218 207 G C 1.753 176.676 174.900 0.039 0.000 1.164 207 G CA 1.578 46.632 45.100 -0.077 0.000 0.768 207 G HN 0.371 nan 8.290 nan 0.000 0.560 208 V N 0.568 120.517 119.914 0.058 0.000 2.358 208 V HA -0.156 3.962 4.120 -0.003 0.000 0.246 208 V C 2.974 179.119 176.094 0.085 0.000 1.047 208 V CA 2.168 64.520 62.300 0.086 0.000 1.035 208 V CB -0.443 31.442 31.823 0.103 0.000 0.658 208 V HN 0.473 nan 8.190 nan 0.000 0.452 209 S N -1.337 114.386 115.700 0.039 0.000 2.368 209 S HA -0.251 4.217 4.470 -0.003 0.000 0.224 209 S C 1.661 176.239 174.600 -0.037 0.000 1.029 209 S CA 1.879 60.089 58.200 0.017 0.000 0.988 209 S CB -0.413 62.822 63.200 0.059 0.000 0.838 209 S HN 0.739 nan 8.310 nan 0.000 0.462 210 W N 1.047 122.130 121.300 -0.363 0.000 2.379 210 W HA -0.071 4.588 4.660 -0.001 0.000 0.307 210 W C 1.875 178.223 176.519 -0.284 0.000 1.200 210 W CA 1.415 58.509 57.345 -0.418 0.000 1.297 210 W CB -0.819 28.155 29.460 -0.810 0.000 1.140 210 W HN 0.372 nan 8.180 nan 0.000 0.507 211 F N 0.946 120.780 119.950 -0.194 0.000 2.095 211 F HA -0.224 4.306 4.527 0.004 0.000 0.298 211 F C 2.024 177.534 175.800 -0.483 0.000 1.104 211 F CA 2.236 59.963 58.000 -0.455 0.000 1.232 211 F CB -0.688 38.188 39.000 -0.206 0.000 0.987 211 F HN -0.174 nan 8.300 nan 0.000 0.475 212 L N -0.029 121.107 121.223 -0.144 0.000 2.275 212 L HA -0.156 4.182 4.340 -0.003 0.000 0.215 212 L C 2.397 179.072 176.870 -0.325 0.000 1.119 212 L CA 1.333 56.057 54.840 -0.194 0.000 0.790 212 L CB -0.679 41.370 42.059 -0.016 0.000 0.919 212 L HN 0.400 nan 8.230 nan 0.000 0.443 213 S N -2.484 112.988 115.700 -0.380 0.000 2.497 213 S HA 0.029 4.497 4.470 -0.003 0.000 0.218 213 S C 1.725 176.049 174.600 -0.461 0.000 1.023 213 S CA -0.351 57.644 58.200 -0.342 0.000 0.913 213 S CB 0.309 63.369 63.200 -0.234 0.000 0.800 213 S HN 0.283 nan 8.310 nan 0.000 0.505 214 Q N 0.505 119.862 119.800 -0.738 0.000 2.442 214 Q HA 0.371 4.710 4.340 -0.003 0.000 0.228 214 Q C 2.058 177.594 176.000 -0.774 0.000 0.902 214 Q CA 0.779 56.104 55.803 -0.797 0.000 0.933 214 Q CB 0.160 28.148 28.738 -1.251 0.000 1.071 214 Q HN 0.499 nan 8.270 nan 0.000 0.562 215 V N 0.506 119.811 119.914 -1.013 0.000 2.721 215 V HA 0.130 4.248 4.120 -0.003 0.000 0.236 215 V C 2.231 177.832 176.094 -0.822 0.000 1.116 215 V CA 1.187 62.927 62.300 -0.934 0.000 1.148 215 V CB -0.891 30.166 31.823 -1.278 0.000 0.886 215 V HN 0.192 nan 8.190 nan 0.000 0.490 216 A N 1.748 123.910 122.820 -1.097 0.000 1.903 216 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 216 A C 0.706 178.061 177.584 -0.382 0.000 1.191 216 A CA 2.616 54.224 52.037 -0.715 0.000 0.638 216 A CB -2.088 16.564 19.000 -0.579 0.000 0.823 216 A HN 0.585 nan 8.150 nan 0.000 0.451 217 P HA -0.112 nan 4.420 nan 0.000 0.219 217 P C 0.445 177.638 177.300 -0.178 0.000 1.150 217 P CA 0.979 63.948 63.100 -0.217 0.000 0.814 217 P CB -0.338 31.238 31.700 -0.206 0.000 0.787 218 N N -0.439 118.136 118.700 -0.209 0.000 2.434 218 N HA 0.057 4.796 4.740 -0.003 0.000 0.196 218 N C 0.597 176.040 175.510 -0.111 0.000 1.183 218 N CA 0.212 53.175 53.050 -0.145 0.000 0.849 218 N CB 0.075 38.473 38.487 -0.149 0.000 0.992 218 N HN 0.202 nan 8.380 nan 0.000 0.460 219 L N -0.346 120.803 121.223 -0.123 0.000 2.341 219 L HA 0.383 4.721 4.340 -0.003 0.000 0.267 219 L C 0.020 176.876 176.870 -0.024 0.000 1.022 219 L CA -0.547 54.253 54.840 -0.066 0.000 0.844 219 L CB 1.374 43.362 42.059 -0.118 0.000 1.436 219 L HN -0.158 nan 8.230 nan 0.000 0.483 220 D N 0.000 120.417 120.400 0.029 0.000 6.856 220 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 220 D CA 0.000 54.024 54.000 0.039 0.000 0.868 220 D CB 0.000 40.834 40.800 0.056 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683