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 2f78_1_B DATA FIRST_RESID 90 DATA SEQUENCE KTIRIGFVGS LLFGLLPRII HLYRQAHPNL RIELYEMGTK AQTEALKEGR DATA SEQUENCE IDAGFGRLKI SDPAIKRTLL RNERLMVAVH ASHPLNQMKD KGVHLNDLID DATA SEQUENCE EKILLYPSSP KPNFSTHVMN IFSDHGLEPT KINEVREVQL ALGLVAAGEG DATA SEQUENCE ISLVPASTQS IQLFNLSYVP LLDPDAITPI YIAVRNMEES TYIYSLYETI DATA SEQUENCE RQIYAYEGFT EPPN 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 90 K HA 0.000 nan 4.320 nan 0.000 0.191 90 K C 0.000 176.533 176.600 -0.112 0.000 0.988 90 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 90 K CB 0.000 32.515 32.500 0.026 0.000 1.064 91 T N -0.625 113.867 114.554 -0.105 0.000 2.843 91 T HA 0.577 4.927 4.350 0.000 0.000 0.302 91 T C -1.514 173.130 174.700 -0.094 0.000 1.232 91 T CA -0.866 61.156 62.100 -0.131 0.000 1.009 91 T CB 1.417 70.252 68.868 -0.056 0.000 1.254 91 T HN 0.555 nan 8.240 nan 0.000 0.504 92 I N 2.655 123.177 120.570 -0.079 0.000 2.378 92 I HA 0.583 4.753 4.170 0.000 0.000 0.291 92 I C -0.318 175.843 176.117 0.072 0.000 0.992 92 I CA -0.975 60.325 61.300 -0.000 0.000 1.154 92 I CB 0.922 38.936 38.000 0.023 0.000 1.315 92 I HN 0.644 nan 8.210 nan 0.000 0.448 93 R N 7.829 128.392 120.500 0.104 0.000 2.229 93 R HA 0.564 4.904 4.340 0.000 0.000 0.328 93 R C -1.067 175.339 176.300 0.177 0.000 1.009 93 R CA -0.427 55.799 56.100 0.211 0.000 0.864 93 R CB 1.240 31.658 30.300 0.196 0.000 1.085 93 R HN 0.574 nan 8.270 nan 0.000 0.453 94 I N 2.118 122.832 120.570 0.240 0.000 2.382 94 I HA 0.276 4.446 4.170 0.000 0.000 0.286 94 I C 0.645 176.962 176.117 0.334 0.000 1.002 94 I CA -0.558 60.870 61.300 0.213 0.000 1.135 94 I CB 2.043 40.178 38.000 0.226 0.000 1.288 94 I HN 0.654 nan 8.210 nan 0.000 0.448 95 G N 6.066 115.001 108.800 0.224 0.000 2.444 95 G HA2 0.596 4.556 3.960 0.000 0.000 0.268 95 G HA3 0.596 4.556 3.960 0.000 0.000 0.268 95 G C -0.964 174.127 174.900 0.319 0.000 1.203 95 G CA -0.133 45.084 45.100 0.195 0.000 0.835 95 G HN 0.567 nan 8.290 nan 0.000 0.543 96 F N -0.039 120.008 119.950 0.161 0.000 2.641 96 F HA 0.616 5.143 4.527 0.000 0.000 0.308 96 F C -0.843 175.025 175.800 0.114 0.000 1.105 96 F CA -1.595 56.513 58.000 0.181 0.000 0.964 96 F CB 1.081 40.188 39.000 0.179 0.000 1.294 96 F HN 0.401 nan 8.300 nan 0.000 0.442 97 V N 3.004 123.064 119.914 0.245 0.000 2.583 97 V HA 0.330 4.450 4.120 0.000 0.000 0.287 97 V C 1.391 177.650 176.094 0.275 0.000 1.051 97 V CA 0.656 63.044 62.300 0.146 0.000 1.010 97 V CB 1.073 32.975 31.823 0.131 0.000 0.988 97 V HN 1.146 nan 8.190 nan 0.000 0.478 98 G N 3.025 111.929 108.800 0.175 0.000 2.469 98 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 98 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 98 G C 1.697 176.667 174.900 0.115 0.000 1.136 98 G CA 1.225 46.448 45.100 0.204 0.000 0.759 98 G HN 0.868 nan 8.290 nan 0.000 0.562 99 S N 0.569 116.346 115.700 0.129 0.000 2.442 99 S HA 0.011 4.481 4.470 0.000 0.000 0.236 99 S C 2.194 176.858 174.600 0.106 0.000 1.007 99 S CA 0.937 59.233 58.200 0.160 0.000 0.965 99 S CB -0.344 62.899 63.200 0.073 0.000 0.773 99 S HN 0.330 nan 8.310 nan 0.000 0.504 100 L N 0.482 121.743 121.223 0.064 0.000 2.456 100 L HA 0.106 4.446 4.340 0.000 0.000 0.224 100 L C 2.186 178.988 176.870 -0.114 0.000 1.148 100 L CA 0.520 55.361 54.840 0.001 0.000 0.825 100 L CB -0.622 41.454 42.059 0.028 0.000 0.937 100 L HN 0.335 nan 8.230 nan 0.000 0.450 101 L N -1.295 119.797 121.223 -0.218 0.000 2.291 101 L HA -0.137 4.203 4.340 0.000 0.000 0.214 101 L C 2.006 178.644 176.870 -0.386 0.000 1.120 101 L CA 0.916 55.528 54.840 -0.381 0.000 0.799 101 L CB -0.316 41.452 42.059 -0.485 0.000 0.925 101 L HN 0.196 nan 8.230 nan 0.000 0.446 102 F N -0.315 119.606 119.950 -0.048 0.000 2.710 102 F HA 0.106 4.633 4.527 0.000 0.000 0.298 102 F C 1.830 177.595 175.800 -0.058 0.000 1.137 102 F CA 0.284 58.252 58.000 -0.052 0.000 1.444 102 F CB -0.720 38.249 39.000 -0.051 0.000 1.111 102 F HN -0.059 nan 8.300 nan 0.000 0.580 103 G N -0.297 108.542 108.800 0.066 0.000 3.227 103 G HA2 0.322 4.282 3.960 0.000 0.000 0.171 103 G HA3 0.322 4.282 3.960 0.000 0.000 0.171 103 G C 0.709 175.604 174.900 -0.008 0.000 1.463 103 G CA -0.427 44.692 45.100 0.032 0.000 1.016 103 G HN 0.084 nan 8.290 nan 0.000 0.594 104 L N 0.456 121.676 121.223 -0.005 0.000 2.592 104 L HA 0.216 4.556 4.340 0.000 0.000 0.227 104 L C 2.386 179.208 176.870 -0.081 0.000 1.127 104 L CA -0.154 54.684 54.840 -0.002 0.000 0.884 104 L CB 0.010 42.129 42.059 0.100 0.000 1.065 104 L HN 0.284 nan 8.230 nan 0.000 0.457 105 L N 1.548 122.674 121.223 -0.161 0.000 1.989 105 L HA -0.075 4.265 4.340 0.000 0.000 0.211 105 L C -0.447 176.294 176.870 -0.214 0.000 1.071 105 L CA 2.247 56.924 54.840 -0.271 0.000 0.749 105 L CB -1.246 40.603 42.059 -0.351 0.000 0.890 105 L HN 0.083 nan 8.230 nan 0.000 0.431 106 P HA -0.194 nan 4.420 nan 0.000 0.215 106 P C 1.559 178.827 177.300 -0.053 0.000 1.157 106 P CA 1.511 64.531 63.100 -0.133 0.000 0.868 106 P CB -0.200 31.421 31.700 -0.132 0.000 0.788 107 R N -0.075 120.393 120.500 -0.053 0.000 2.103 107 R HA -0.158 4.182 4.340 0.000 0.000 0.242 107 R C 2.170 178.481 176.300 0.019 0.000 1.142 107 R CA 1.601 57.688 56.100 -0.021 0.000 0.960 107 R CB -0.897 29.381 30.300 -0.036 0.000 0.858 107 R HN 0.148 nan 8.270 nan 0.000 0.439 108 I N 0.625 121.186 120.570 -0.015 0.000 2.142 108 I HA -0.308 3.862 4.170 0.000 0.000 0.240 108 I C 2.186 178.327 176.117 0.041 0.000 1.078 108 I CA 0.965 62.259 61.300 -0.009 0.000 1.343 108 I CB -0.236 37.704 38.000 -0.100 0.000 1.046 108 I HN 0.195 nan 8.210 nan 0.000 0.405 109 I N 0.102 120.680 120.570 0.014 0.000 2.286 109 I HA -0.319 3.851 4.170 0.000 0.000 0.248 109 I C 2.593 178.790 176.117 0.132 0.000 1.115 109 I CA 1.756 63.105 61.300 0.081 0.000 1.392 109 I CB -1.614 36.389 38.000 0.003 0.000 1.065 109 I HN 0.425 nan 8.210 nan 0.000 0.418 110 H N 0.812 119.893 119.070 0.018 0.000 2.357 110 H HA -0.144 4.412 4.556 0.000 0.000 0.301 110 H C 2.229 177.573 175.328 0.026 0.000 1.082 110 H CA 1.412 57.465 56.048 0.007 0.000 1.342 110 H CB 0.011 29.757 29.762 -0.027 0.000 1.389 110 H HN 0.168 nan 8.280 nan 0.000 0.511 111 L N 0.473 121.793 121.223 0.163 0.000 2.046 111 L HA -0.191 4.149 4.340 0.000 0.000 0.208 111 L C 2.417 179.345 176.870 0.098 0.000 1.077 111 L CA 1.497 56.401 54.840 0.106 0.000 0.747 111 L CB -1.032 41.084 42.059 0.095 0.000 0.896 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 Y N 0.437 120.746 120.300 0.015 0.000 2.097 112 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 112 Y C 2.761 178.701 175.900 0.067 0.000 1.152 112 Y CA 1.961 60.109 58.100 0.080 0.000 1.136 112 Y CB -0.297 38.208 38.460 0.075 0.000 0.975 112 Y HN 0.122 nan 8.280 nan 0.000 0.498 113 R N -0.263 120.224 120.500 -0.021 0.000 2.080 113 R HA -0.255 4.085 4.340 0.000 0.000 0.236 113 R C 2.452 178.629 176.300 -0.206 0.000 1.137 113 R CA 1.926 57.931 56.100 -0.159 0.000 0.943 113 R CB -0.551 29.644 30.300 -0.175 0.000 0.846 113 R HN 0.484 nan 8.270 nan 0.000 0.431 114 Q N 0.067 119.711 119.800 -0.261 0.000 2.135 114 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 114 Q C 1.903 177.784 176.000 -0.198 0.000 0.981 114 Q CA 1.735 57.400 55.803 -0.230 0.000 0.856 114 Q CB -0.042 28.569 28.738 -0.211 0.000 0.902 114 Q HN 0.408 nan 8.270 nan 0.000 0.425 115 A N -0.192 122.485 122.820 -0.238 0.000 2.014 115 A HA -0.094 4.226 4.320 0.000 0.000 0.218 115 A C 0.413 177.590 177.584 -0.679 0.000 1.163 115 A CA 0.823 52.607 52.037 -0.421 0.000 0.652 115 A CB -0.056 18.675 19.000 -0.448 0.000 0.808 115 A HN 0.454 nan 8.150 nan 0.000 0.449 116 H N -1.544 117.411 119.070 -0.191 0.000 2.379 116 H HA 0.216 4.772 4.556 0.000 0.000 0.229 116 H C -2.242 172.972 175.328 -0.189 0.000 1.423 116 H CA -1.529 54.401 56.048 -0.196 0.000 1.375 116 H CB 0.441 30.024 29.762 -0.298 0.000 1.592 116 H HN 0.262 nan 8.280 nan 0.000 0.507 117 P HA -0.177 nan 4.420 nan 0.000 0.218 117 P C 1.555 178.818 177.300 -0.062 0.000 1.148 117 P CA 1.135 64.187 63.100 -0.081 0.000 0.822 117 P CB 0.373 32.029 31.700 -0.074 0.000 0.784 118 N N -0.281 118.395 118.700 -0.039 0.000 2.223 118 N HA -0.116 4.624 4.740 0.000 0.000 0.185 118 N C 0.569 176.039 175.510 -0.068 0.000 1.016 118 N CA 0.716 53.745 53.050 -0.035 0.000 0.863 118 N CB -1.330 37.154 38.487 -0.005 0.000 0.983 118 N HN 0.159 nan 8.380 nan 0.000 0.429 119 L N 1.321 122.479 121.223 -0.108 0.000 2.371 119 L HA 0.261 4.601 4.340 0.000 0.000 0.272 119 L C 0.046 176.820 176.870 -0.161 0.000 1.124 119 L CA -0.369 54.352 54.840 -0.199 0.000 0.816 119 L CB 0.765 42.602 42.059 -0.370 0.000 1.129 119 L HN 0.056 nan 8.230 nan 0.000 0.448 120 R N 5.619 126.033 120.500 -0.143 0.000 2.312 120 R HA 0.524 4.864 4.340 0.000 0.000 0.311 120 R C -1.011 175.239 176.300 -0.085 0.000 1.004 120 R CA -0.836 55.207 56.100 -0.095 0.000 0.902 120 R CB 1.176 31.437 30.300 -0.065 0.000 1.073 120 R HN 0.466 nan 8.270 nan 0.000 0.457 121 I N 2.307 122.847 120.570 -0.051 0.000 2.441 121 I HA 0.271 4.441 4.170 0.000 0.000 0.295 121 I C 0.037 176.139 176.117 -0.024 0.000 0.994 121 I CA -0.593 60.703 61.300 -0.007 0.000 1.144 121 I CB 1.713 39.737 38.000 0.040 0.000 1.314 121 I HN 0.550 nan 8.210 nan 0.000 0.445 122 E N 6.646 126.840 120.200 -0.010 0.000 2.186 122 E HA 0.470 4.820 4.350 0.000 0.000 0.255 122 E C -1.090 175.366 176.600 -0.239 0.000 0.881 122 E CA -0.519 55.802 56.400 -0.133 0.000 0.752 122 E CB 2.060 31.773 29.700 0.022 0.000 1.176 122 E HN 0.416 nan 8.360 nan 0.000 0.421 123 L N 3.657 124.702 121.223 -0.296 0.000 2.276 123 L HA 0.406 4.746 4.340 0.000 0.000 0.286 123 L C -0.874 175.873 176.870 -0.204 0.000 1.061 123 L CA -0.702 54.114 54.840 -0.040 0.000 0.807 123 L CB 0.156 42.259 42.059 0.073 0.000 1.177 123 L HN 0.468 nan 8.230 nan 0.000 0.429 124 Y N 1.373 121.826 120.300 0.255 0.000 2.331 124 Y HA 0.258 4.808 4.550 0.000 0.000 0.334 124 Y C 0.228 175.821 175.900 -0.512 0.000 0.960 124 Y CA -0.770 57.312 58.100 -0.031 0.000 1.130 124 Y CB 1.604 40.044 38.460 -0.035 0.000 1.164 124 Y HN 0.510 nan 8.280 nan 0.000 0.458 125 E N 6.049 125.904 120.200 -0.574 0.000 2.290 125 E HA 0.474 4.824 4.350 0.000 0.000 0.277 125 E C -0.842 175.519 176.600 -0.397 0.000 1.035 125 E CA -0.126 55.709 56.400 -0.942 0.000 0.873 125 E CB 0.429 29.819 29.700 -0.517 0.000 1.029 125 E HN 0.758 nan 8.360 nan 0.000 0.419 126 M N 1.589 120.979 119.600 -0.349 0.000 2.605 126 M HA 0.446 4.926 4.480 0.000 0.000 0.281 126 M C -0.243 176.009 176.300 -0.081 0.000 1.166 126 M CA -1.047 54.165 55.300 -0.147 0.000 0.875 126 M CB 0.911 33.452 32.600 -0.099 0.000 1.732 126 M HN 0.362 nan 8.290 nan 0.000 0.504 127 G N 0.567 109.346 108.800 -0.035 0.000 2.667 127 G HA2 0.429 4.389 3.960 0.000 0.000 0.250 127 G HA3 0.429 4.389 3.960 0.000 0.000 0.250 127 G C 0.347 175.251 174.900 0.008 0.000 1.212 127 G CA 0.000 45.101 45.100 0.002 0.000 0.874 127 G HN 0.860 nan 8.290 nan 0.000 0.561 128 T N -0.195 114.375 114.554 0.027 0.000 2.857 128 T HA -0.076 4.274 4.350 0.000 0.000 0.266 128 T C 2.208 176.909 174.700 0.002 0.000 1.048 128 T CA 1.175 63.291 62.100 0.027 0.000 1.139 128 T CB -0.094 68.801 68.868 0.046 0.000 0.874 128 T HN 0.505 nan 8.240 nan 0.000 0.455 129 K N 1.220 121.622 120.400 0.002 0.000 2.057 129 K HA -0.013 4.307 4.320 0.000 0.000 0.207 129 K C 2.544 179.134 176.600 -0.016 0.000 1.049 129 K CA 1.227 57.509 56.287 -0.008 0.000 0.931 129 K CB -0.321 32.178 32.500 -0.002 0.000 0.714 129 K HN 0.299 nan 8.250 nan 0.000 0.440 130 A N 1.068 123.878 122.820 -0.016 0.000 1.933 130 A HA -0.199 4.121 4.320 0.000 0.000 0.218 130 A C 2.008 179.571 177.584 -0.035 0.000 1.175 130 A CA 1.344 53.364 52.037 -0.027 0.000 0.628 130 A CB -0.419 18.563 19.000 -0.030 0.000 0.814 130 A HN 0.442 nan 8.150 nan 0.000 0.444 131 Q N -0.860 118.922 119.800 -0.029 0.000 2.050 131 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 131 Q C 2.247 178.224 176.000 -0.039 0.000 0.980 131 Q CA 2.075 57.859 55.803 -0.033 0.000 0.840 131 Q CB -0.428 28.300 28.738 -0.018 0.000 0.898 131 Q HN 0.682 nan 8.270 nan 0.000 0.424 132 T N 1.213 115.745 114.554 -0.035 0.000 2.607 132 T HA -0.182 4.168 4.350 0.000 0.000 0.267 132 T C 1.570 176.247 174.700 -0.039 0.000 1.049 132 T CA 1.407 63.483 62.100 -0.039 0.000 1.162 132 T CB -0.262 68.583 68.868 -0.038 0.000 0.863 132 T HN 0.254 nan 8.240 nan 0.000 0.424 133 E N 1.173 121.352 120.200 -0.036 0.000 2.118 133 E HA -0.084 4.266 4.350 0.000 0.000 0.195 133 E C 2.490 179.065 176.600 -0.042 0.000 0.992 133 E CA 1.173 57.551 56.400 -0.035 0.000 0.804 133 E CB -0.482 29.198 29.700 -0.032 0.000 0.741 133 E HN 0.545 nan 8.360 nan 0.000 0.458 134 A N 0.938 123.728 122.820 -0.049 0.000 1.929 134 A HA -0.084 4.236 4.320 0.000 0.000 0.216 134 A C 2.378 179.927 177.584 -0.058 0.000 1.176 134 A CA 0.762 52.762 52.037 -0.062 0.000 0.628 134 A CB -0.565 18.390 19.000 -0.076 0.000 0.816 134 A HN 0.149 nan 8.150 nan 0.000 0.444 135 L N -0.409 120.783 121.223 -0.052 0.000 1.994 135 L HA -0.217 4.123 4.340 0.000 0.000 0.208 135 L C 2.573 179.418 176.870 -0.042 0.000 1.071 135 L CA 1.801 56.612 54.840 -0.049 0.000 0.745 135 L CB -0.438 41.591 42.059 -0.050 0.000 0.892 135 L HN 0.325 nan 8.230 nan 0.000 0.431 136 K N 0.041 120.417 120.400 -0.039 0.000 2.152 136 K HA -0.209 4.111 4.320 0.000 0.000 0.206 136 K C 1.680 178.261 176.600 -0.031 0.000 1.048 136 K CA 1.516 57.783 56.287 -0.032 0.000 0.933 136 K CB -0.150 32.331 32.500 -0.030 0.000 0.721 136 K HN 0.434 nan 8.250 nan 0.000 0.447 137 E N -0.494 119.685 120.200 -0.036 0.000 2.489 137 E HA 0.035 4.385 4.350 0.000 0.000 0.193 137 E C 0.558 177.135 176.600 -0.038 0.000 1.057 137 E CA 0.165 56.544 56.400 -0.036 0.000 0.866 137 E CB 0.458 30.133 29.700 -0.041 0.000 0.916 137 E HN 0.445 nan 8.360 nan 0.000 0.500 138 G N 1.971 110.747 108.800 -0.039 0.000 2.198 138 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 138 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 138 G C 0.750 175.621 174.900 -0.048 0.000 1.042 138 G CA 0.525 45.603 45.100 -0.037 0.000 0.791 138 G HN 0.257 nan 8.290 nan 0.000 0.502 139 R N -0.654 119.806 120.500 -0.066 0.000 2.223 139 R HA 0.405 4.745 4.340 0.000 0.000 0.198 139 R C 1.561 177.792 176.300 -0.114 0.000 0.984 139 R CA 1.217 57.257 56.100 -0.100 0.000 1.018 139 R CB 0.208 30.434 30.300 -0.123 0.000 0.945 139 R HN 0.760 nan 8.270 nan 0.000 0.479 140 I N -3.617 116.907 120.570 -0.077 0.000 3.042 140 I HA 0.398 4.568 4.170 0.000 0.000 0.310 140 I C -0.398 175.698 176.117 -0.034 0.000 1.117 140 I CA -0.952 60.322 61.300 -0.043 0.000 1.003 140 I CB 2.355 40.336 38.000 -0.031 0.000 1.228 140 I HN -0.244 nan 8.210 nan 0.000 0.443 141 D N 1.992 122.378 120.400 -0.022 0.000 2.338 141 D HA 0.284 4.924 4.640 0.000 0.000 0.224 141 D C 0.519 176.764 176.300 -0.090 0.000 0.967 141 D CA 0.812 54.787 54.000 -0.043 0.000 0.896 141 D CB 0.943 41.730 40.800 -0.022 0.000 1.028 141 D HN 0.668 nan 8.370 nan 0.000 0.493 142 A N 0.168 122.916 122.820 -0.120 0.000 2.475 142 A HA 0.660 4.980 4.320 0.000 0.000 0.301 142 A C -0.387 177.038 177.584 -0.265 0.000 1.059 142 A CA -0.411 51.486 52.037 -0.234 0.000 0.710 142 A CB 2.225 21.012 19.000 -0.354 0.000 1.288 142 A HN 0.060 nan 8.150 nan 0.000 0.408 143 G N 0.314 108.926 108.800 -0.314 0.000 2.609 143 G HA2 0.598 4.558 3.960 0.000 0.000 0.308 143 G HA3 0.598 4.558 3.960 0.000 0.000 0.308 143 G C -1.319 173.414 174.900 -0.279 0.000 1.369 143 G CA -0.340 44.637 45.100 -0.205 0.000 0.958 143 G HN 0.364 nan 8.290 nan 0.000 0.499 144 F N 2.141 122.166 119.950 0.125 0.000 2.361 144 F HA 0.658 5.185 4.527 0.000 0.000 0.364 144 F C 0.902 176.788 175.800 0.143 0.000 1.120 144 F CA -0.454 57.627 58.000 0.136 0.000 1.102 144 F CB 2.028 41.110 39.000 0.137 0.000 1.183 144 F HN 0.616 nan 8.300 nan 0.000 0.476 145 G N 2.312 111.298 108.800 0.309 0.000 3.015 145 G HA2 0.643 4.603 3.960 0.000 0.000 0.281 145 G HA3 0.643 4.603 3.960 0.000 0.000 0.281 145 G C -0.100 174.961 174.900 0.269 0.000 1.386 145 G CA -0.886 44.355 45.100 0.235 0.000 0.959 145 G HN 0.498 nan 8.290 nan 0.000 0.522 146 R N -0.963 119.673 120.500 0.227 0.000 2.569 146 R HA 0.288 4.628 4.340 0.000 0.000 0.422 146 R C -0.488 175.962 176.300 0.250 0.000 0.980 146 R CA -0.160 56.061 56.100 0.203 0.000 1.164 146 R CB 0.602 30.937 30.300 0.057 0.000 1.520 146 R HN 0.195 nan 8.270 nan 0.000 0.567 147 L N 1.315 122.688 121.223 0.250 0.000 2.346 147 L HA 0.393 4.733 4.340 0.000 0.000 0.276 147 L C 0.125 176.986 176.870 -0.015 0.000 1.006 147 L CA -0.794 54.133 54.840 0.145 0.000 0.817 147 L CB 2.433 44.534 42.059 0.070 0.000 1.272 147 L HN -0.115 nan 8.230 nan 0.000 0.421 148 K N 5.034 125.438 120.400 0.008 0.000 2.081 148 K HA 0.209 4.529 4.320 0.000 0.000 0.230 148 K C -0.265 176.242 176.600 -0.155 0.000 1.199 148 K CA -0.266 55.923 56.287 -0.165 0.000 1.130 148 K CB -0.410 32.106 32.500 0.028 0.000 1.386 148 K HN 0.455 nan 8.250 nan 0.000 0.280 149 I N -1.178 119.256 120.570 -0.227 0.000 2.713 149 I HA 0.326 4.496 4.170 0.000 0.000 0.300 149 I C -0.456 175.581 176.117 -0.134 0.000 1.009 149 I CA -0.470 60.747 61.300 -0.139 0.000 1.305 149 I CB 1.899 39.827 38.000 -0.119 0.000 1.430 149 I HN 0.063 nan 8.210 nan 0.000 0.546 150 S N 2.943 118.592 115.700 -0.084 0.000 2.733 150 S HA 0.419 4.889 4.470 0.000 0.000 0.294 150 S C -1.288 173.282 174.600 -0.051 0.000 1.149 150 S CA -0.583 57.576 58.200 -0.068 0.000 1.034 150 S CB 0.881 64.050 63.200 -0.051 0.000 1.015 150 S HN 0.783 nan 8.310 nan 0.000 0.486 151 D N 2.579 122.950 120.400 -0.049 0.000 2.970 151 D HA 0.321 4.961 4.640 0.000 0.000 0.230 151 D C -2.162 174.118 176.300 -0.033 0.000 1.276 151 D CA -1.799 52.178 54.000 -0.038 0.000 0.910 151 D CB 2.439 43.215 40.800 -0.040 0.000 1.590 151 D HN 0.071 nan 8.370 nan 0.000 0.551 152 P HA -0.145 nan 4.420 nan 0.000 0.217 152 P C 1.032 178.320 177.300 -0.021 0.000 1.151 152 P CA 1.392 64.479 63.100 -0.021 0.000 0.849 152 P CB 0.269 31.959 31.700 -0.017 0.000 0.787 153 A N -1.219 121.587 122.820 -0.023 0.000 1.968 153 A HA -0.045 4.275 4.320 0.000 0.000 0.217 153 A C 1.130 178.698 177.584 -0.026 0.000 1.169 153 A CA 0.913 52.936 52.037 -0.023 0.000 0.638 153 A CB -0.701 18.284 19.000 -0.024 0.000 0.812 153 A HN 0.057 nan 8.150 nan 0.000 0.446 154 I N 0.061 120.611 120.570 -0.033 0.000 2.353 154 I HA 0.264 4.434 4.170 0.000 0.000 0.293 154 I C 0.161 176.255 176.117 -0.038 0.000 0.992 154 I CA -0.488 60.789 61.300 -0.039 0.000 1.268 154 I CB 1.176 39.147 38.000 -0.050 0.000 1.387 154 I HN 0.171 nan 8.210 nan 0.000 0.478 155 K N 7.108 127.489 120.400 -0.032 0.000 2.264 155 K HA 0.336 4.656 4.320 0.000 0.000 0.277 155 K C -0.291 176.292 176.600 -0.029 0.000 1.067 155 K CA -0.538 55.733 56.287 -0.028 0.000 0.900 155 K CB 0.959 33.448 32.500 -0.019 0.000 1.124 155 K HN 0.606 nan 8.250 nan 0.000 0.469 156 R N 2.802 123.282 120.500 -0.034 0.000 2.589 156 R HA 0.389 4.729 4.340 0.000 0.000 0.293 156 R C -1.297 175.024 176.300 0.035 0.000 0.963 156 R CA -0.398 55.687 56.100 -0.024 0.000 0.905 156 R CB 1.873 32.101 30.300 -0.120 0.000 1.144 156 R HN 0.597 nan 8.270 nan 0.000 0.459 157 T N 4.502 119.127 114.554 0.119 0.000 2.928 157 T HA 0.197 4.547 4.350 0.000 0.000 0.296 157 T C -0.984 173.876 174.700 0.266 0.000 1.000 157 T CA -0.627 61.554 62.100 0.135 0.000 0.989 157 T CB 1.349 70.229 68.868 0.020 0.000 1.005 157 T HN 0.461 nan 8.240 nan 0.000 0.442 158 L N 4.872 126.242 121.223 0.245 0.000 2.433 158 L HA 0.338 4.678 4.340 0.000 0.000 0.275 158 L C 0.752 177.633 176.870 0.019 0.000 1.128 158 L CA 0.201 55.080 54.840 0.066 0.000 0.875 158 L CB -0.294 41.781 42.059 0.027 0.000 1.171 158 L HN 0.741 nan 8.230 nan 0.000 0.463 159 L N 4.879 126.106 121.223 0.007 0.000 2.034 159 L HA 0.141 4.481 4.340 0.000 0.000 0.203 159 L C 0.958 177.912 176.870 0.139 0.000 1.074 159 L CA 0.770 55.670 54.840 0.100 0.000 0.748 159 L CB -0.289 41.860 42.059 0.149 0.000 0.905 159 L HN 0.778 nan 8.230 nan 0.000 0.439 160 R N -1.007 119.487 120.500 -0.009 0.000 2.712 160 R HA 0.280 4.620 4.340 0.000 0.000 0.272 160 R C -1.570 174.614 176.300 -0.192 0.000 1.032 160 R CA -0.744 55.275 56.100 -0.136 0.000 0.874 160 R CB 0.846 30.952 30.300 -0.324 0.000 1.256 160 R HN -0.091 nan 8.270 nan 0.000 0.468 161 N N 0.507 119.091 118.700 -0.193 0.000 2.422 161 N HA 0.108 4.848 4.740 0.000 0.000 0.266 161 N C -1.299 174.109 175.510 -0.170 0.000 1.007 161 N CA -0.658 52.300 53.050 -0.153 0.000 0.941 161 N CB 1.761 40.189 38.487 -0.099 0.000 1.115 161 N HN 0.488 nan 8.380 nan 0.000 0.492 162 E N 2.435 122.558 120.200 -0.129 0.000 2.249 162 E HA 0.160 4.510 4.350 0.000 0.000 0.280 162 E C -0.281 176.289 176.600 -0.049 0.000 1.016 162 E CA -0.869 55.464 56.400 -0.111 0.000 0.830 162 E CB 0.695 30.343 29.700 -0.086 0.000 1.081 162 E HN 0.288 nan 8.360 nan 0.000 0.395 163 R N 2.965 123.435 120.500 -0.049 0.000 2.694 163 R HA 0.243 4.583 4.340 0.000 0.000 0.268 163 R C -0.053 176.260 176.300 0.021 0.000 1.061 163 R CA -0.110 55.981 56.100 -0.016 0.000 1.133 163 R CB 0.054 30.338 30.300 -0.027 0.000 1.020 163 R HN 0.577 nan 8.270 nan 0.000 0.475 164 L N 2.440 123.689 121.223 0.043 0.000 2.360 164 L HA 0.507 4.847 4.340 0.000 0.000 0.271 164 L C 0.489 177.394 176.870 0.059 0.000 1.057 164 L CA -0.379 54.511 54.840 0.084 0.000 0.803 164 L CB 0.943 43.063 42.059 0.102 0.000 1.207 164 L HN 0.324 nan 8.230 nan 0.000 0.445 165 M N 1.227 120.887 119.600 0.101 0.000 2.631 165 M HA 0.490 4.970 4.480 0.000 0.000 0.288 165 M C -1.309 175.079 176.300 0.146 0.000 1.260 165 M CA -0.895 54.471 55.300 0.109 0.000 0.842 165 M CB 2.730 35.409 32.600 0.132 0.000 1.743 165 M HN 0.108 nan 8.290 nan 0.000 0.461 166 V N 1.372 121.357 119.914 0.118 0.000 2.370 166 V HA 0.617 4.737 4.120 0.000 0.000 0.283 166 V C -0.046 176.076 176.094 0.046 0.000 1.023 166 V CA -0.910 61.441 62.300 0.086 0.000 0.857 166 V CB 1.094 32.940 31.823 0.038 0.000 0.985 166 V HN 0.893 nan 8.190 nan 0.000 0.443 167 A N 5.453 128.278 122.820 0.009 0.000 2.354 167 A HA 0.753 5.073 4.320 0.000 0.000 0.281 167 A C -0.096 177.377 177.584 -0.185 0.000 1.174 167 A CA -0.253 51.663 52.037 -0.202 0.000 0.828 167 A CB 0.556 19.445 19.000 -0.185 0.000 1.099 167 A HN 1.451 nan 8.150 nan 0.000 0.516 168 V N 0.693 120.470 119.914 -0.228 0.000 3.130 168 V HA 0.518 4.638 4.120 0.000 0.000 0.310 168 V C 0.031 176.060 176.094 -0.108 0.000 1.158 168 V CA -1.019 61.175 62.300 -0.177 0.000 1.029 168 V CB 1.462 33.183 31.823 -0.170 0.000 1.057 168 V HN 0.932 nan 8.190 nan 0.000 0.436 169 H N 1.365 120.382 119.070 -0.089 0.000 2.707 169 H HA 0.398 4.954 4.556 -0.000 0.000 0.359 169 H C 1.400 176.711 175.328 -0.028 0.000 1.113 169 H CA 0.490 56.510 56.048 -0.048 0.000 1.422 169 H CB 2.171 31.938 29.762 0.008 0.000 1.443 169 H HN 1.077 nan 8.280 nan 0.000 0.591 170 A N 3.315 125.799 122.820 -0.560 0.000 1.971 170 A HA -0.267 4.053 4.320 0.000 0.000 0.222 170 A C 2.374 179.908 177.584 -0.085 0.000 1.182 170 A CA 2.425 54.265 52.037 -0.328 0.000 0.649 170 A CB -0.828 17.903 19.000 -0.448 0.000 0.818 170 A HN 0.773 nan 8.150 nan 0.000 0.458 171 S N -1.614 114.143 115.700 0.095 0.000 2.562 171 S HA 0.019 4.489 4.470 0.000 0.000 0.221 171 S C 0.675 175.350 174.600 0.124 0.000 0.975 171 S CA 0.239 58.529 58.200 0.151 0.000 0.918 171 S CB -0.579 62.765 63.200 0.240 0.000 0.772 171 S HN 0.675 nan 8.310 nan 0.000 0.531 172 H N 3.118 122.233 119.070 0.075 0.000 2.848 172 H HA 0.245 4.801 4.556 0.000 0.000 0.341 172 H C -1.648 173.694 175.328 0.022 0.000 1.060 172 H CA -1.030 55.047 56.048 0.048 0.000 1.444 172 H CB 0.776 30.566 29.762 0.046 0.000 1.446 172 H HN -0.037 nan 8.280 nan 0.000 0.583 173 P HA -0.238 nan 4.420 nan 0.000 0.216 173 P C 1.461 178.799 177.300 0.063 0.000 1.157 173 P CA 1.443 64.486 63.100 -0.097 0.000 0.880 173 P CB 0.134 31.726 31.700 -0.180 0.000 0.791 174 L N -1.315 120.059 121.223 0.251 0.000 2.187 174 L HA -0.190 4.150 4.340 0.000 0.000 0.213 174 L C 2.095 179.035 176.870 0.117 0.000 1.100 174 L CA 1.259 56.223 54.840 0.206 0.000 0.765 174 L CB -0.947 41.257 42.059 0.241 0.000 0.904 174 L HN 0.019 nan 8.230 nan 0.000 0.437 175 N N -0.543 118.229 118.700 0.119 0.000 2.512 175 N HA -0.137 4.603 4.740 0.000 0.000 0.183 175 N C 1.742 177.268 175.510 0.028 0.000 1.073 175 N CA 0.545 53.626 53.050 0.051 0.000 0.911 175 N CB 0.130 38.637 38.487 0.033 0.000 0.964 175 N HN 0.241 nan 8.380 nan 0.000 0.447 176 Q N -0.689 119.130 119.800 0.031 0.000 2.369 176 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 176 Q C 0.422 176.432 176.000 0.016 0.000 0.963 176 Q CA 0.700 56.513 55.803 0.016 0.000 0.894 176 Q CB 0.027 28.772 28.738 0.012 0.000 0.965 176 Q HN 0.436 nan 8.270 nan 0.000 0.475 177 M N -0.428 119.186 119.600 0.023 0.000 2.637 177 M HA 0.126 4.606 4.480 0.000 0.000 0.286 177 M C 1.407 177.712 176.300 0.008 0.000 1.246 177 M CA 0.158 55.467 55.300 0.016 0.000 0.978 177 M CB 0.523 33.135 32.600 0.021 0.000 1.417 177 M HN -0.092 nan 8.290 nan 0.000 0.487 178 K N 0.713 121.118 120.400 0.009 0.000 2.063 178 K HA -0.199 4.121 4.320 0.000 0.000 0.208 178 K C 0.831 177.431 176.600 0.001 0.000 1.048 178 K CA 1.814 58.106 56.287 0.007 0.000 0.928 178 K CB 0.201 32.704 32.500 0.005 0.000 0.713 178 K HN 0.270 nan 8.250 nan 0.000 0.442 179 D N 0.074 120.473 120.400 -0.001 0.000 2.149 179 D HA -0.115 4.525 4.640 0.000 0.000 0.201 179 D C 1.732 178.027 176.300 -0.008 0.000 0.972 179 D CA 0.978 54.976 54.000 -0.004 0.000 0.835 179 D CB 0.049 40.847 40.800 -0.003 0.000 0.966 179 D HN 0.225 nan 8.370 nan 0.000 0.476 180 K N -0.020 120.375 120.400 -0.008 0.000 2.076 180 K HA 0.097 4.417 4.320 0.000 0.000 0.204 180 K C 0.724 177.302 176.600 -0.036 0.000 1.051 180 K CA 1.011 57.289 56.287 -0.014 0.000 0.949 180 K CB 0.269 32.767 32.500 -0.004 0.000 0.726 180 K HN 0.190 nan 8.250 nan 0.000 0.443 181 G N 0.365 109.142 108.800 -0.038 0.000 2.707 181 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 181 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 181 G C -0.568 174.272 174.900 -0.101 0.000 1.315 181 G CA -0.395 44.661 45.100 -0.072 0.000 0.832 181 G HN 0.493 nan 8.290 nan 0.000 0.573 182 V N -2.623 117.211 119.914 -0.132 0.000 3.164 182 V HA 0.994 5.114 4.120 0.000 0.000 0.313 182 V C 0.079 176.015 176.094 -0.263 0.000 1.188 182 V CA -1.027 61.206 62.300 -0.113 0.000 1.058 182 V CB 1.776 33.600 31.823 0.002 0.000 1.110 182 V HN 1.223 nan 8.190 nan 0.000 0.453 183 H N -0.493 118.579 119.070 0.003 0.000 2.670 183 H HA 0.639 5.195 4.556 0.000 0.000 0.361 183 H C 0.801 176.126 175.328 -0.004 0.000 1.169 183 H CA -0.440 55.595 56.048 -0.022 0.000 1.198 183 H CB 1.831 31.574 29.762 -0.032 0.000 1.700 183 H HN 0.596 nan 8.280 nan 0.000 0.542 184 L N 0.596 121.868 121.223 0.082 0.000 2.051 184 L HA -0.278 4.062 4.340 0.000 0.000 0.214 184 L C 2.136 179.153 176.870 0.245 0.000 1.076 184 L CA 1.679 56.545 54.840 0.044 0.000 0.758 184 L CB -0.412 41.538 42.059 -0.181 0.000 0.890 184 L HN 0.744 nan 8.230 nan 0.000 0.433 185 N N -0.978 117.825 118.700 0.173 0.000 2.443 185 N HA -0.212 4.528 4.740 0.000 0.000 0.184 185 N C 1.083 176.675 175.510 0.137 0.000 1.037 185 N CA 1.418 54.560 53.050 0.154 0.000 0.896 185 N CB -0.599 37.931 38.487 0.071 0.000 0.959 185 N HN 0.346 nan 8.380 nan 0.000 0.442 186 D N 0.420 120.909 120.400 0.148 0.000 2.312 186 D HA 0.024 4.664 4.640 0.000 0.000 0.211 186 D C 1.611 177.989 176.300 0.131 0.000 0.964 186 D CA 0.424 54.500 54.000 0.125 0.000 0.877 186 D CB 0.236 41.111 40.800 0.125 0.000 0.924 186 D HN 0.416 nan 8.370 nan 0.000 0.515 187 L N 0.970 122.297 121.223 0.174 0.000 2.585 187 L HA 0.111 4.451 4.340 0.000 0.000 0.226 187 L C 2.180 179.095 176.870 0.075 0.000 1.113 187 L CA -0.002 54.936 54.840 0.165 0.000 0.876 187 L CB -0.065 42.162 42.059 0.280 0.000 1.072 187 L HN 0.011 nan 8.230 nan 0.000 0.468 188 I N -1.762 118.835 120.570 0.046 0.000 2.756 188 I HA -0.137 4.033 4.170 0.000 0.000 0.262 188 I C 0.898 176.976 176.117 -0.065 0.000 1.225 188 I CA 1.530 62.781 61.300 -0.081 0.000 1.472 188 I CB -0.607 37.355 38.000 -0.063 0.000 1.094 188 I HN 0.217 nan 8.210 nan 0.000 0.454 189 D N 1.288 121.682 120.400 -0.010 0.000 2.363 189 D HA 0.113 4.753 4.640 0.000 0.000 0.214 189 D C 0.407 176.716 176.300 0.014 0.000 1.093 189 D CA 0.153 54.151 54.000 -0.003 0.000 0.837 189 D CB 0.707 41.514 40.800 0.011 0.000 0.948 189 D HN 0.453 nan 8.370 nan 0.000 0.507 190 E N 0.966 121.179 120.200 0.023 0.000 2.283 190 E HA 0.223 4.573 4.350 0.000 0.000 0.267 190 E C 0.149 176.756 176.600 0.010 0.000 1.045 190 E CA -0.360 56.068 56.400 0.046 0.000 0.884 190 E CB 1.577 31.319 29.700 0.070 0.000 1.106 190 E HN -0.085 nan 8.360 nan 0.000 0.408 191 K N 1.774 122.187 120.400 0.022 0.000 2.315 191 K HA 0.251 4.571 4.320 0.000 0.000 0.291 191 K C -0.125 176.479 176.600 0.007 0.000 1.074 191 K CA 0.053 56.345 56.287 0.008 0.000 0.936 191 K CB 0.083 32.594 32.500 0.018 0.000 1.049 191 K HN 0.264 nan 8.250 nan 0.000 0.471 192 I N 4.633 125.202 120.570 -0.002 0.000 2.336 192 I HA 0.173 4.343 4.170 0.000 0.000 0.292 192 I C -0.188 175.955 176.117 0.043 0.000 0.991 192 I CA -0.718 60.594 61.300 0.019 0.000 1.227 192 I CB 1.035 39.033 38.000 -0.003 0.000 1.366 192 I HN 0.314 nan 8.210 nan 0.000 0.466 193 L N 7.437 128.709 121.223 0.082 0.000 2.255 193 L HA 0.437 4.777 4.340 0.000 0.000 0.289 193 L C -0.318 176.666 176.870 0.190 0.000 1.046 193 L CA -0.237 54.676 54.840 0.121 0.000 0.816 193 L CB 0.490 42.623 42.059 0.123 0.000 1.197 193 L HN 0.413 nan 8.230 nan 0.000 0.427 194 L N 4.336 125.650 121.223 0.152 0.000 2.375 194 L HA 0.602 4.942 4.340 0.000 0.000 0.268 194 L C -0.650 176.376 176.870 0.261 0.000 1.058 194 L CA -0.803 54.114 54.840 0.127 0.000 0.803 194 L CB 1.342 43.419 42.059 0.029 0.000 1.212 194 L HN 0.495 nan 8.230 nan 0.000 0.451 195 Y N 0.580 120.976 120.300 0.159 0.000 2.677 195 Y HA 0.645 5.195 4.550 0.000 0.000 0.334 195 Y C -3.175 172.889 175.900 0.273 0.000 1.196 195 Y CA -2.285 55.928 58.100 0.189 0.000 1.059 195 Y CB 0.694 39.268 38.460 0.189 0.000 1.315 195 Y HN 0.250 nan 8.280 nan 0.000 0.455 196 P HA 0.227 nan 4.420 nan 0.000 0.293 196 P C 0.173 177.589 177.300 0.192 0.000 1.304 196 P CA -0.148 63.150 63.100 0.331 0.000 0.767 196 P CB 1.389 33.258 31.700 0.282 0.000 1.247 197 S N -2.818 112.974 115.700 0.153 0.000 2.556 197 S HA 0.078 4.548 4.470 0.000 0.000 0.216 197 S C 0.895 175.545 174.600 0.083 0.000 0.970 197 S CA -0.194 58.069 58.200 0.104 0.000 0.912 197 S CB -1.154 62.100 63.200 0.089 0.000 0.790 197 S HN 0.565 nan 8.310 nan 0.000 0.504 198 S N 2.022 117.777 115.700 0.091 0.000 2.606 198 S HA 0.386 4.856 4.470 0.000 0.000 0.257 198 S C -2.729 171.907 174.600 0.060 0.000 1.327 198 S CA -0.975 57.268 58.200 0.071 0.000 0.984 198 S CB -0.950 62.295 63.200 0.076 0.000 0.941 198 S HN 0.165 nan 8.310 nan 0.000 0.576 199 P HA 0.202 nan 4.420 nan 0.000 0.266 199 P C -0.651 176.674 177.300 0.043 0.000 1.195 199 P CA -0.041 63.082 63.100 0.038 0.000 0.768 199 P CB 0.237 31.954 31.700 0.029 0.000 0.838 200 K N 3.402 123.824 120.400 0.037 0.000 2.118 200 K HA 0.408 4.728 4.320 0.000 0.000 0.264 200 K C -1.775 174.845 176.600 0.033 0.000 1.000 200 K CA -1.484 54.826 56.287 0.038 0.000 0.929 200 K CB -0.262 32.257 32.500 0.031 0.000 1.021 200 K HN 0.450 nan 8.250 nan 0.000 0.463 201 P HA 0.163 nan 4.420 nan 0.000 0.278 201 P C -1.284 176.056 177.300 0.067 0.000 1.238 201 P CA -0.418 62.712 63.100 0.050 0.000 0.794 201 P CB 0.777 32.508 31.700 0.052 0.000 0.955 202 N N 0.270 119.020 118.700 0.082 0.000 3.522 202 N HA 0.101 4.841 4.740 0.000 0.000 0.328 202 N C 0.222 175.824 175.510 0.152 0.000 1.623 202 N CA -0.837 52.281 53.050 0.112 0.000 0.812 202 N CB -0.396 38.155 38.487 0.107 0.000 2.008 202 N HN 0.164 nan 8.380 nan 0.000 0.601 203 F N 0.591 120.529 119.950 -0.020 0.000 2.171 203 F HA -0.029 4.498 4.527 0.000 0.000 0.300 203 F C 2.451 178.222 175.800 -0.048 0.000 1.090 203 F CA 2.027 59.985 58.000 -0.069 0.000 1.293 203 F CB -0.503 38.369 39.000 -0.213 0.000 1.013 203 F HN 0.553 nan 8.300 nan 0.000 0.486 204 S N -0.650 114.963 115.700 -0.145 0.000 2.359 204 S HA -0.213 4.257 4.470 0.000 0.000 0.224 204 S C 2.072 176.595 174.600 -0.128 0.000 1.035 204 S CA 2.257 60.342 58.200 -0.192 0.000 1.018 204 S CB -0.778 62.390 63.200 -0.053 0.000 0.876 204 S HN 0.534 nan 8.310 nan 0.000 0.448 205 T N 1.237 115.769 114.554 -0.037 0.000 2.759 205 T HA -0.150 4.200 4.350 0.000 0.000 0.269 205 T C 1.739 176.432 174.700 -0.012 0.000 1.042 205 T CA 1.539 63.635 62.100 -0.008 0.000 1.140 205 T CB -0.741 68.145 68.868 0.030 0.000 0.864 205 T HN 0.602 nan 8.240 nan 0.000 0.455 206 H N 0.795 119.800 119.070 -0.108 0.000 2.293 206 H HA -0.055 4.501 4.556 0.000 0.000 0.300 206 H C 2.248 177.470 175.328 -0.176 0.000 1.082 206 H CA 1.629 57.616 56.048 -0.102 0.000 1.308 206 H CB -0.316 29.423 29.762 -0.037 0.000 1.375 206 H HN 0.178 nan 8.280 nan 0.000 0.495 207 V N 1.414 121.139 119.914 -0.314 0.000 2.295 207 V HA -0.284 3.836 4.120 0.000 0.000 0.246 207 V C 2.892 178.939 176.094 -0.077 0.000 1.049 207 V CA 1.697 63.812 62.300 -0.308 0.000 1.024 207 V CB -0.492 31.082 31.823 -0.414 0.000 0.648 207 V HN 0.399 nan 8.190 nan 0.000 0.447 208 M N 0.008 119.598 119.600 -0.017 0.000 2.159 208 M HA -0.125 4.355 4.480 0.000 0.000 0.263 208 M C 2.024 178.358 176.300 0.055 0.000 1.063 208 M CA 1.465 56.819 55.300 0.090 0.000 1.110 208 M CB -1.656 30.954 32.600 0.017 0.000 1.374 208 M HN 0.384 nan 8.290 nan 0.000 0.411 209 N N 0.758 119.433 118.700 -0.042 0.000 2.166 209 N HA -0.055 4.685 4.740 0.000 0.000 0.186 209 N C 1.757 177.210 175.510 -0.095 0.000 1.019 209 N CA 1.141 54.151 53.050 -0.067 0.000 0.856 209 N CB -0.341 38.090 38.487 -0.093 0.000 0.993 209 N HN 0.400 nan 8.380 nan 0.000 0.426 210 I N -0.448 120.024 120.570 -0.163 0.000 2.252 210 I HA -0.214 3.956 4.170 0.000 0.000 0.245 210 I C 1.557 177.637 176.117 -0.061 0.000 1.102 210 I CA 0.733 61.930 61.300 -0.171 0.000 1.385 210 I CB -0.225 37.605 38.000 -0.283 0.000 1.064 210 I HN -0.048 nan 8.210 nan 0.000 0.414 211 F N 1.340 121.276 119.950 -0.024 0.000 2.095 211 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 211 F C 3.018 178.823 175.800 0.008 0.000 1.104 211 F CA 1.968 59.978 58.000 0.017 0.000 1.232 211 F CB -0.892 38.100 39.000 -0.013 0.000 0.987 211 F HN 0.131 nan 8.300 nan 0.000 0.475 212 S N -0.836 114.958 115.700 0.158 0.000 2.423 212 S HA -0.156 4.314 4.470 0.000 0.000 0.231 212 S C 1.615 176.196 174.600 -0.031 0.000 1.014 212 S CA 1.238 59.471 58.200 0.056 0.000 0.965 212 S CB -0.554 62.660 63.200 0.023 0.000 0.785 212 S HN 0.274 nan 8.310 nan 0.000 0.495 213 D N 1.332 121.661 120.400 -0.118 0.000 2.311 213 D HA -0.074 4.566 4.640 0.000 0.000 0.212 213 D C 0.872 176.845 176.300 -0.546 0.000 0.972 213 D CA 1.019 54.825 54.000 -0.323 0.000 0.887 213 D CB -0.231 40.313 40.800 -0.426 0.000 0.915 213 D HN 0.629 nan 8.370 nan 0.000 0.497 214 H N -1.623 117.456 119.070 0.016 0.000 2.567 214 H HA 0.343 4.899 4.556 0.000 0.000 0.267 214 H C 1.170 176.520 175.328 0.037 0.000 1.148 214 H CA 0.372 56.432 56.048 0.021 0.000 1.031 214 H CB 0.747 30.518 29.762 0.015 0.000 1.691 214 H HN 0.052 nan 8.280 nan 0.000 0.588 215 G N 1.648 110.501 108.800 0.088 0.000 2.198 215 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 215 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 215 G C -0.037 174.915 174.900 0.088 0.000 1.025 215 G CA 0.091 45.232 45.100 0.068 0.000 0.769 215 G HN 0.298 nan 8.290 nan 0.000 0.507 216 L N 0.259 121.565 121.223 0.139 0.000 2.307 216 L HA 0.626 4.966 4.340 0.000 0.000 0.284 216 L C 0.296 177.200 176.870 0.057 0.000 1.023 216 L CA -0.786 54.140 54.840 0.143 0.000 0.810 216 L CB 1.550 43.809 42.059 0.333 0.000 1.231 216 L HN 0.431 nan 8.230 nan 0.000 0.423 217 E N 2.833 123.006 120.200 -0.044 0.000 2.518 217 E HA 0.390 4.740 4.350 0.000 0.000 0.240 217 E C -2.754 173.736 176.600 -0.185 0.000 0.996 217 E CA -2.047 54.288 56.400 -0.108 0.000 0.768 217 E CB 1.001 30.669 29.700 -0.054 0.000 1.329 217 E HN 0.248 nan 8.360 nan 0.000 0.408 218 P HA -0.022 nan 4.420 nan 0.000 0.263 218 P C 0.805 177.996 177.300 -0.182 0.000 1.195 218 P CA 0.102 63.005 63.100 -0.328 0.000 0.762 218 P CB 1.012 32.393 31.700 -0.532 0.000 0.799 219 T N -0.073 114.408 114.554 -0.121 0.000 3.035 219 T HA 0.051 4.401 4.350 0.000 0.000 0.259 219 T C 0.527 175.190 174.700 -0.062 0.000 1.078 219 T CA 0.481 62.535 62.100 -0.076 0.000 1.132 219 T CB -0.072 68.765 68.868 -0.052 0.000 0.900 219 T HN 0.242 nan 8.240 nan 0.000 0.480 220 K N 2.615 122.976 120.400 -0.065 0.000 2.290 220 K HA 0.526 4.846 4.320 0.000 0.000 0.250 220 K C -0.513 176.060 176.600 -0.045 0.000 1.092 220 K CA -0.386 55.876 56.287 -0.042 0.000 1.006 220 K CB 0.427 32.912 32.500 -0.026 0.000 1.549 220 K HN 0.580 nan 8.250 nan 0.000 0.436 221 I N -1.056 119.491 120.570 -0.039 0.000 2.608 221 I HA 0.557 4.727 4.170 0.000 0.000 0.295 221 I C -1.063 175.052 176.117 -0.003 0.000 1.049 221 I CA -0.987 60.295 61.300 -0.029 0.000 1.063 221 I CB 2.100 40.072 38.000 -0.047 0.000 1.248 221 I HN 0.157 nan 8.210 nan 0.000 0.424 222 N N 3.120 121.830 118.700 0.017 0.000 2.371 222 N HA 0.267 5.007 4.740 0.000 0.000 0.291 222 N C -1.628 173.916 175.510 0.056 0.000 1.053 222 N CA -0.443 52.626 53.050 0.032 0.000 0.870 222 N CB 2.514 41.021 38.487 0.033 0.000 1.503 222 N HN 0.824 nan 8.380 nan 0.000 0.485 223 E N 2.579 122.813 120.200 0.057 0.000 2.167 223 E HA 0.414 4.764 4.350 0.000 0.000 0.284 223 E C -0.321 176.338 176.600 0.098 0.000 1.016 223 E CA -0.707 55.744 56.400 0.084 0.000 0.817 223 E CB 0.762 30.501 29.700 0.065 0.000 1.080 223 E HN 0.448 nan 8.360 nan 0.000 0.397 224 V N 1.764 121.763 119.914 0.141 0.000 3.177 224 V HA 0.458 4.578 4.120 0.000 0.000 0.319 224 V C 1.217 177.402 176.094 0.152 0.000 1.125 224 V CA -0.718 61.656 62.300 0.123 0.000 1.029 224 V CB 1.808 33.691 31.823 0.101 0.000 1.119 224 V HN 0.808 nan 8.190 nan 0.000 0.452 225 R N 0.531 121.096 120.500 0.109 0.000 2.075 225 R HA 0.041 4.381 4.340 0.000 0.000 0.232 225 R C 0.681 177.065 176.300 0.140 0.000 1.126 225 R CA 1.888 58.053 56.100 0.108 0.000 0.963 225 R CB 0.148 30.492 30.300 0.072 0.000 0.858 225 R HN 0.982 nan 8.270 nan 0.000 0.435 226 E N -2.793 117.467 120.200 0.100 0.000 2.439 226 E HA 0.028 4.378 4.350 0.000 0.000 0.279 226 E C 0.124 176.586 176.600 -0.229 0.000 1.077 226 E CA -0.511 55.923 56.400 0.057 0.000 0.849 226 E CB 0.985 30.722 29.700 0.061 0.000 1.408 226 E HN -0.153 nan 8.360 nan 0.000 0.457 227 V N 1.088 120.725 119.914 -0.463 0.000 2.287 227 V HA -0.295 3.825 4.120 0.000 0.000 0.248 227 V C 2.323 178.186 176.094 -0.385 0.000 1.053 227 V CA 2.824 64.618 62.300 -0.843 0.000 1.027 227 V CB -0.669 30.822 31.823 -0.553 0.000 0.646 227 V HN 0.739 nan 8.190 nan 0.000 0.447 228 Q N -0.611 119.084 119.800 -0.175 0.000 2.226 228 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 228 Q C 2.155 178.113 176.000 -0.071 0.000 0.975 228 Q CA 2.081 57.828 55.803 -0.092 0.000 0.866 228 Q CB -0.650 28.078 28.738 -0.016 0.000 0.915 228 Q HN 0.605 nan 8.270 nan 0.000 0.440 229 L N 0.995 122.175 121.223 -0.070 0.000 2.027 229 L HA -0.101 4.239 4.340 0.000 0.000 0.206 229 L C 2.752 179.599 176.870 -0.038 0.000 1.074 229 L CA 1.211 56.031 54.840 -0.033 0.000 0.745 229 L CB -0.627 41.428 42.059 -0.007 0.000 0.898 229 L HN 0.269 nan 8.230 nan 0.000 0.433 230 A N 0.089 122.860 122.820 -0.082 0.000 1.883 230 A HA -0.201 4.119 4.320 0.000 0.000 0.217 230 A C 2.226 179.787 177.584 -0.039 0.000 1.186 230 A CA 1.680 53.691 52.037 -0.043 0.000 0.624 230 A CB -0.842 18.119 19.000 -0.065 0.000 0.822 230 A HN 0.370 nan 8.150 nan 0.000 0.444 231 L N -0.842 120.335 121.223 -0.077 0.000 2.046 231 L HA -0.112 4.228 4.340 0.000 0.000 0.208 231 L C 2.850 179.701 176.870 -0.031 0.000 1.077 231 L CA 1.115 55.920 54.840 -0.059 0.000 0.747 231 L CB -0.941 41.079 42.059 -0.064 0.000 0.896 231 L HN 0.496 nan 8.230 nan 0.000 0.432 232 G N 0.164 108.952 108.800 -0.019 0.000 2.418 232 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 232 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 232 G C 1.656 176.565 174.900 0.016 0.000 1.158 232 G CA 0.463 45.567 45.100 0.006 0.000 0.771 232 G HN 0.207 nan 8.290 nan 0.000 0.545 233 L N 0.220 121.448 121.223 0.009 0.000 2.083 233 L HA -0.080 4.260 4.340 0.000 0.000 0.209 233 L C 2.999 179.879 176.870 0.016 0.000 1.083 233 L CA 0.394 55.243 54.840 0.014 0.000 0.752 233 L CB -0.439 41.630 42.059 0.017 0.000 0.899 233 L HN 0.090 nan 8.230 nan 0.000 0.433 234 V N 0.158 120.078 119.914 0.010 0.000 2.295 234 V HA -0.310 3.810 4.120 0.000 0.000 0.246 234 V C 2.748 178.877 176.094 0.057 0.000 1.049 234 V CA 1.927 64.233 62.300 0.010 0.000 1.024 234 V CB -0.939 30.867 31.823 -0.029 0.000 0.648 234 V HN 0.494 nan 8.190 nan 0.000 0.447 235 A N -0.160 122.699 122.820 0.065 0.000 1.972 235 A HA -0.052 4.268 4.320 0.000 0.000 0.219 235 A C 2.289 179.975 177.584 0.170 0.000 1.169 235 A CA 1.848 53.977 52.037 0.153 0.000 0.635 235 A CB -0.607 18.450 19.000 0.095 0.000 0.810 235 A HN 0.598 nan 8.150 nan 0.000 0.446 236 A N -1.920 120.946 122.820 0.075 0.000 2.167 236 A HA 0.390 4.710 4.320 0.000 0.000 0.214 236 A C 1.721 179.288 177.584 -0.028 0.000 1.151 236 A CA 1.368 53.426 52.037 0.035 0.000 0.735 236 A CB -0.686 18.329 19.000 0.024 0.000 0.802 236 A HN 1.869 nan 8.150 nan 0.000 0.467 237 G N -1.273 107.499 108.800 -0.048 0.000 2.141 237 G HA2 -0.141 3.819 3.960 0.000 0.000 0.164 237 G HA3 -0.141 3.819 3.960 0.000 0.000 0.164 237 G C -0.223 174.646 174.900 -0.051 0.000 1.009 237 G CA 0.197 45.220 45.100 -0.128 0.000 0.677 237 G HN 0.628 nan 8.290 nan 0.000 0.508 238 E N -0.011 120.181 120.200 -0.014 0.000 2.279 238 E HA 0.552 4.902 4.350 0.000 0.000 0.252 238 E C 0.344 176.950 176.600 0.011 0.000 0.894 238 E CA 0.159 56.561 56.400 0.003 0.000 0.785 238 E CB 0.883 30.585 29.700 0.003 0.000 1.237 238 E HN 1.689 nan 8.360 nan 0.000 0.418 239 G N 2.970 111.779 108.800 0.014 0.000 2.479 239 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 239 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 239 G C -0.830 174.049 174.900 -0.036 0.000 1.295 239 G CA -0.420 44.683 45.100 0.004 0.000 0.922 239 G HN 0.725 nan 8.290 nan 0.000 0.582 240 I N -3.108 117.437 120.570 -0.043 0.000 3.145 240 I HA 0.955 5.125 4.170 0.000 0.000 0.313 240 I C -0.270 175.860 176.117 0.023 0.000 1.122 240 I CA -1.095 60.165 61.300 -0.067 0.000 0.987 240 I CB 2.303 40.217 38.000 -0.144 0.000 1.236 240 I HN 0.995 nan 8.210 nan 0.000 0.453 241 S N 2.493 118.226 115.700 0.055 0.000 2.546 241 S HA 0.661 5.131 4.470 0.000 0.000 0.272 241 S C -1.137 173.582 174.600 0.198 0.000 1.140 241 S CA -0.509 57.786 58.200 0.158 0.000 0.920 241 S CB 1.416 64.737 63.200 0.201 0.000 1.083 241 S HN 0.516 nan 8.310 nan 0.000 0.476 242 L N 4.503 125.868 121.223 0.237 0.000 2.331 242 L HA 0.648 4.988 4.340 0.000 0.000 0.278 242 L C -0.079 177.060 176.870 0.449 0.000 1.106 242 L CA -0.023 54.968 54.840 0.251 0.000 0.824 242 L CB 1.259 43.408 42.059 0.150 0.000 1.142 242 L HN 0.496 nan 8.230 nan 0.000 0.443 243 V N 1.425 121.588 119.914 0.415 0.000 3.049 243 V HA 0.732 4.852 4.120 0.000 0.000 0.309 243 V C -2.771 173.467 176.094 0.240 0.000 1.148 243 V CA -2.573 59.979 62.300 0.420 0.000 0.990 243 V CB 1.934 33.956 31.823 0.332 0.000 1.039 243 V HN 0.454 nan 8.190 nan 0.000 0.430 244 P HA 0.263 nan 4.420 nan 0.000 0.267 244 P C 0.804 178.086 177.300 -0.029 0.000 1.200 244 P CA 0.638 63.743 63.100 0.009 0.000 0.772 244 P CB 0.954 32.605 31.700 -0.082 0.000 0.855 245 A N 2.687 125.483 122.820 -0.041 0.000 1.978 245 A HA -0.194 4.126 4.320 0.000 0.000 0.220 245 A C 2.045 179.534 177.584 -0.158 0.000 1.170 245 A CA 2.234 54.212 52.037 -0.098 0.000 0.636 245 A CB -1.715 17.247 19.000 -0.063 0.000 0.810 245 A HN 0.617 nan 8.150 nan 0.000 0.448 246 S N -0.887 114.755 115.700 -0.097 0.000 2.507 246 S HA -0.108 4.362 4.470 0.000 0.000 0.235 246 S C 1.506 176.013 174.600 -0.154 0.000 0.988 246 S CA 1.533 59.688 58.200 -0.075 0.000 0.944 246 S CB -1.097 62.114 63.200 0.019 0.000 0.762 246 S HN 0.506 nan 8.310 nan 0.000 0.526 247 T N 2.564 116.971 114.554 -0.246 0.000 2.977 247 T HA -0.103 4.247 4.350 0.000 0.000 0.271 247 T C 1.593 175.975 174.700 -0.530 0.000 1.105 247 T CA 1.313 63.173 62.100 -0.400 0.000 1.116 247 T CB -0.406 68.328 68.868 -0.223 0.000 0.878 247 T HN 0.611 nan 8.240 nan 0.000 0.509 248 Q N 0.807 120.205 119.800 -0.669 0.000 2.439 248 Q HA -0.030 4.310 4.340 0.000 0.000 0.211 248 Q C 2.388 178.207 176.000 -0.301 0.000 0.978 248 Q CA 0.695 56.050 55.803 -0.747 0.000 0.897 248 Q CB -0.238 28.138 28.738 -0.603 0.000 0.956 248 Q HN 0.434 nan 8.270 nan 0.000 0.483 249 S N 0.704 116.275 115.700 -0.215 0.000 2.419 249 S HA -0.091 4.379 4.470 0.000 0.000 0.235 249 S C 0.865 175.424 174.600 -0.068 0.000 1.019 249 S CA 0.724 58.875 58.200 -0.081 0.000 0.982 249 S CB -0.047 63.178 63.200 0.042 0.000 0.789 249 S HN 0.317 nan 8.310 nan 0.000 0.490 250 I N 2.477 122.961 120.570 -0.142 0.000 2.301 250 I HA 0.194 4.364 4.170 0.000 0.000 0.292 250 I C -0.305 175.855 176.117 0.071 0.000 1.046 250 I CA -0.300 60.969 61.300 -0.052 0.000 1.282 250 I CB 0.707 38.631 38.000 -0.126 0.000 1.409 250 I HN 0.019 nan 8.210 nan 0.000 0.484 251 Q N 7.673 127.515 119.800 0.069 0.000 2.381 251 Q HA 0.547 4.887 4.340 0.000 0.000 0.263 251 Q C -0.808 175.234 176.000 0.071 0.000 1.030 251 Q CA -0.442 55.419 55.803 0.097 0.000 0.772 251 Q CB 2.649 31.430 28.738 0.072 0.000 1.232 251 Q HN 0.621 nan 8.270 nan 0.000 0.476 252 L N 1.685 122.941 121.223 0.055 0.000 2.334 252 L HA 0.473 4.813 4.340 0.000 0.000 0.272 252 L C 0.316 177.229 176.870 0.073 0.000 1.020 252 L CA -1.166 53.715 54.840 0.067 0.000 0.812 252 L CB 0.820 42.907 42.059 0.047 0.000 1.264 252 L HN 0.459 nan 8.230 nan 0.000 0.439 253 F N 3.732 123.672 119.950 -0.016 0.000 2.580 253 F HA -0.104 4.423 4.527 -0.000 0.000 0.398 253 F C 1.145 176.913 175.800 -0.055 0.000 1.023 253 F CA 0.577 58.563 58.000 -0.023 0.000 1.188 253 F CB -0.159 38.840 39.000 -0.002 0.000 1.005 253 F HN 0.623 nan 8.300 nan 0.000 0.546 254 N N 3.132 121.443 118.700 -0.648 0.000 2.782 254 N HA -0.266 4.474 4.740 0.000 0.000 0.251 254 N C -0.841 174.379 175.510 -0.483 0.000 1.101 254 N CA 1.022 53.678 53.050 -0.656 0.000 0.764 254 N CB -1.376 36.667 38.487 -0.741 0.000 1.122 254 N HN 0.560 nan 8.380 nan 0.000 0.561 255 L N 0.168 121.214 121.223 -0.296 0.000 2.295 255 L HA 0.641 4.981 4.340 0.000 0.000 0.285 255 L C 0.117 176.797 176.870 -0.317 0.000 1.035 255 L CA -0.163 54.504 54.840 -0.288 0.000 0.806 255 L CB 1.802 43.721 42.059 -0.233 0.000 1.214 255 L HN 0.063 nan 8.230 nan 0.000 0.426 256 S N 3.535 119.015 115.700 -0.367 0.000 2.536 256 S HA 0.660 5.130 4.470 0.000 0.000 0.287 256 S C -1.472 172.916 174.600 -0.354 0.000 1.101 256 S CA -0.404 57.640 58.200 -0.259 0.000 0.950 256 S CB 0.712 63.817 63.200 -0.159 0.000 1.056 256 S HN 0.437 nan 8.310 nan 0.000 0.481 257 Y N 2.091 122.363 120.300 -0.045 0.000 2.352 257 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 257 Y C -0.041 175.843 175.900 -0.026 0.000 0.992 257 Y CA -0.801 57.280 58.100 -0.031 0.000 1.100 257 Y CB 1.661 40.103 38.460 -0.031 0.000 1.192 257 Y HN 0.351 nan 8.280 nan 0.000 0.458 258 V N 5.537 125.519 119.914 0.112 0.000 2.459 258 V HA 0.418 4.538 4.120 0.000 0.000 0.295 258 V C -2.297 173.826 176.094 0.048 0.000 1.029 258 V CA -2.580 59.754 62.300 0.056 0.000 0.874 258 V CB 1.713 33.552 31.823 0.027 0.000 0.985 258 V HN 0.563 nan 8.190 nan 0.000 0.438 259 P HA 0.197 nan 4.420 nan 0.000 0.269 259 P C -0.710 176.565 177.300 -0.041 0.000 1.209 259 P CA -0.003 63.092 63.100 -0.009 0.000 0.776 259 P CB 0.585 32.269 31.700 -0.026 0.000 0.876 260 L N 3.205 124.399 121.223 -0.049 0.000 2.309 260 L HA 0.284 4.624 4.340 0.000 0.000 0.282 260 L C 1.494 178.282 176.870 -0.138 0.000 1.036 260 L CA -0.440 54.344 54.840 -0.094 0.000 0.806 260 L CB 0.956 42.978 42.059 -0.063 0.000 1.220 260 L HN 0.338 nan 8.230 nan 0.000 0.429 261 L N 0.796 121.862 121.223 -0.262 0.000 2.354 261 L HA 0.092 4.432 4.340 0.000 0.000 0.212 261 L C 0.033 176.837 176.870 -0.110 0.000 1.091 261 L CA -0.031 54.648 54.840 -0.269 0.000 0.828 261 L CB -0.043 41.667 42.059 -0.582 0.000 0.973 261 L HN 0.628 nan 8.230 nan 0.000 0.461 262 D N 1.475 121.844 120.400 -0.052 0.000 2.531 262 D HA -0.023 4.617 4.640 0.000 0.000 0.239 262 D C -1.552 174.733 176.300 -0.025 0.000 1.144 262 D CA -0.634 53.366 54.000 -0.001 0.000 0.869 262 D CB 0.528 41.285 40.800 -0.071 0.000 1.160 262 D HN -0.033 nan 8.370 nan 0.000 0.484 263 P HA -0.127 nan 4.420 nan 0.000 0.220 263 P C 0.564 177.866 177.300 0.003 0.000 1.148 263 P CA 0.913 64.011 63.100 -0.003 0.000 0.803 263 P CB 0.140 31.845 31.700 0.008 0.000 0.782 264 D N -0.897 119.513 120.400 0.017 0.000 2.325 264 D HA 0.068 4.708 4.640 0.000 0.000 0.225 264 D C 0.438 176.740 176.300 0.005 0.000 1.096 264 D CA -0.237 53.781 54.000 0.031 0.000 0.844 264 D CB -0.728 40.120 40.800 0.080 0.000 0.925 264 D HN -0.006 nan 8.370 nan 0.000 0.513 265 A N 1.550 124.358 122.820 -0.020 0.000 2.990 265 A HA 0.482 4.802 4.320 0.000 0.000 0.282 265 A C 0.545 178.139 177.584 0.017 0.000 1.688 265 A CA -0.543 51.473 52.037 -0.036 0.000 1.391 265 A CB -1.231 17.728 19.000 -0.068 0.000 1.112 265 A HN 0.534 nan 8.150 nan 0.000 0.588 266 I N -2.519 118.091 120.570 0.066 0.000 3.191 266 I HA 0.829 4.999 4.170 0.000 0.000 0.313 266 I C -0.624 175.637 176.117 0.239 0.000 1.193 266 I CA -0.810 60.550 61.300 0.099 0.000 0.968 266 I CB 2.447 40.474 38.000 0.045 0.000 1.262 266 I HN 0.090 nan 8.210 nan 0.000 0.456 267 T N 3.389 118.032 114.554 0.148 0.000 2.949 267 T HA 0.568 4.918 4.350 0.000 0.000 0.300 267 T C -2.869 171.811 174.700 -0.033 0.000 0.988 267 T CA -1.555 60.595 62.100 0.084 0.000 0.993 267 T CB 1.731 70.619 68.868 0.033 0.000 0.984 267 T HN 0.619 nan 8.240 nan 0.000 0.442 268 P HA 0.455 nan 4.420 nan 0.000 0.274 268 P C -0.739 176.411 177.300 -0.250 0.000 1.237 268 P CA -0.488 62.479 63.100 -0.222 0.000 0.793 268 P CB 0.987 32.482 31.700 -0.342 0.000 0.977 269 I N 1.535 121.913 120.570 -0.321 0.000 2.418 269 I HA 0.330 4.500 4.170 0.000 0.000 0.287 269 I C -0.505 175.471 176.117 -0.235 0.000 1.008 269 I CA -0.810 60.397 61.300 -0.155 0.000 1.104 269 I CB 1.206 39.191 38.000 -0.026 0.000 1.264 269 I HN 0.260 nan 8.210 nan 0.000 0.438 270 Y N 5.752 126.133 120.300 0.134 0.000 2.468 270 Y HA 0.558 5.108 4.550 0.000 0.000 0.342 270 Y C -0.052 175.955 175.900 0.177 0.000 1.021 270 Y CA -0.807 57.367 58.100 0.123 0.000 1.079 270 Y CB 2.157 40.659 38.460 0.071 0.000 1.226 270 Y HN 0.422 nan 8.280 nan 0.000 0.460 271 I N 2.453 123.200 120.570 0.296 0.000 2.392 271 I HA 0.789 4.959 4.170 0.000 0.000 0.295 271 I C -0.891 175.251 176.117 0.041 0.000 0.985 271 I CA -0.480 60.885 61.300 0.108 0.000 1.221 271 I CB 0.687 38.765 38.000 0.130 0.000 1.366 271 I HN 0.748 nan 8.210 nan 0.000 0.467 272 A N 7.553 130.332 122.820 -0.069 0.000 2.356 272 A HA 0.768 5.088 4.320 0.000 0.000 0.310 272 A C -1.169 176.364 177.584 -0.084 0.000 1.075 272 A CA -0.446 51.558 52.037 -0.054 0.000 0.746 272 A CB 1.593 20.562 19.000 -0.052 0.000 1.221 272 A HN 0.789 nan 8.150 nan 0.000 0.443 273 V N 0.203 120.087 119.914 -0.050 0.000 3.049 273 V HA 0.777 4.897 4.120 0.000 0.000 0.309 273 V C -0.202 175.870 176.094 -0.038 0.000 1.148 273 V CA -1.295 60.975 62.300 -0.050 0.000 0.990 273 V CB 1.619 33.425 31.823 -0.028 0.000 1.039 273 V HN 1.209 nan 8.190 nan 0.000 0.430 274 R N 2.068 122.544 120.500 -0.039 0.000 2.694 274 R HA 0.253 4.593 4.340 0.000 0.000 0.268 274 R C 0.291 176.579 176.300 -0.021 0.000 1.061 274 R CA 0.118 56.200 56.100 -0.030 0.000 1.133 274 R CB 0.013 30.296 30.300 -0.028 0.000 1.020 274 R HN 0.894 nan 8.270 nan 0.000 0.475 275 N N 3.724 122.414 118.700 -0.016 0.000 2.377 275 N HA -0.115 4.625 4.740 0.000 0.000 0.299 275 N C -0.317 175.192 175.510 -0.001 0.000 1.251 275 N CA 0.461 53.507 53.050 -0.008 0.000 1.130 275 N CB 0.025 38.508 38.487 -0.006 0.000 1.487 275 N HN 0.554 nan 8.380 nan 0.000 0.490 276 M N 0.372 119.971 119.600 -0.001 0.000 2.777 276 M HA 0.260 4.740 4.480 0.000 0.000 0.307 276 M C -0.295 176.017 176.300 0.019 0.000 1.228 276 M CA -0.478 54.822 55.300 0.001 0.000 0.871 276 M CB 2.635 35.223 32.600 -0.019 0.000 1.721 276 M HN 0.229 nan 8.290 nan 0.000 0.487 277 E N 0.898 121.120 120.200 0.037 0.000 4.156 277 E HA 0.246 4.596 4.350 0.000 0.000 0.223 277 E C -1.050 175.627 176.600 0.129 0.000 1.107 277 E CA 0.027 56.485 56.400 0.096 0.000 0.903 277 E CB 0.407 30.163 29.700 0.095 0.000 2.687 277 E HN 0.675 nan 8.360 nan 0.000 0.517 278 E N 0.515 120.789 120.200 0.123 0.000 2.351 278 E HA 0.225 4.575 4.350 0.000 0.000 0.241 278 E C -1.157 175.494 176.600 0.085 0.000 1.243 278 E CA 0.386 56.862 56.400 0.127 0.000 0.963 278 E CB -0.038 29.698 29.700 0.060 0.000 1.042 278 E HN 0.118 nan 8.360 nan 0.000 0.468 279 S N 2.031 117.808 115.700 0.129 0.000 2.673 279 S HA 0.161 4.631 4.470 0.000 0.000 0.256 279 S C 0.779 175.417 174.600 0.064 0.000 1.141 279 S CA -0.681 57.539 58.200 0.035 0.000 1.109 279 S CB 0.763 63.959 63.200 -0.005 0.000 1.101 279 S HN 0.370 nan 8.310 nan 0.000 0.471 280 T N 3.933 118.440 114.554 -0.078 0.000 2.833 280 T HA -0.070 4.280 4.350 0.000 0.000 0.269 280 T C 1.107 175.763 174.700 -0.074 0.000 1.054 280 T CA 1.499 63.545 62.100 -0.090 0.000 1.135 280 T CB -0.378 68.325 68.868 -0.275 0.000 0.869 280 T HN 0.776 nan 8.240 nan 0.000 0.466 281 Y N 0.727 121.028 120.300 0.003 0.000 2.200 281 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 281 Y C 2.272 178.166 175.900 -0.011 0.000 1.137 281 Y CA 0.477 58.570 58.100 -0.013 0.000 1.163 281 Y CB -0.365 38.083 38.460 -0.020 0.000 0.988 281 Y HN 0.161 nan 8.280 nan 0.000 0.518 282 I N -1.573 118.992 120.570 -0.008 0.000 2.353 282 I HA -0.278 3.892 4.170 0.000 0.000 0.248 282 I C 1.678 177.400 176.117 -0.658 0.000 1.119 282 I CA 1.080 62.166 61.300 -0.357 0.000 1.417 282 I CB -0.374 37.364 38.000 -0.437 0.000 1.078 282 I HN 0.173 nan 8.210 nan 0.000 0.421 283 Y N 0.117 120.236 120.300 -0.302 0.000 2.274 283 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 283 Y C 2.952 178.850 175.900 -0.004 0.000 1.145 283 Y CA 1.552 59.584 58.100 -0.113 0.000 1.203 283 Y CB -0.448 38.034 38.460 0.036 0.000 0.984 283 Y HN 0.071 nan 8.280 nan 0.000 0.533 284 S N -0.629 115.181 115.700 0.184 0.000 2.436 284 S HA -0.101 4.369 4.470 0.000 0.000 0.228 284 S C 2.001 176.742 174.600 0.234 0.000 1.014 284 S CA 0.555 58.919 58.200 0.273 0.000 0.950 284 S CB -0.449 62.958 63.200 0.344 0.000 0.784 284 S HN 0.354 nan 8.310 nan 0.000 0.504 285 L N 0.935 122.139 121.223 -0.032 0.000 2.027 285 L HA 0.016 4.356 4.340 0.000 0.000 0.206 285 L C 1.825 178.658 176.870 -0.061 0.000 1.074 285 L CA 1.919 56.561 54.840 -0.331 0.000 0.745 285 L CB -1.053 40.700 42.059 -0.510 0.000 0.898 285 L HN 0.304 nan 8.230 nan 0.000 0.433 286 Y N 0.097 120.393 120.300 -0.005 0.000 2.114 286 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 286 Y C 2.762 178.679 175.900 0.027 0.000 1.165 286 Y CA 1.626 59.731 58.100 0.009 0.000 1.148 286 Y CB -1.067 37.416 38.460 0.038 0.000 0.972 286 Y HN 0.342 nan 8.280 nan 0.000 0.504 287 E N -0.243 120.104 120.200 0.245 0.000 2.150 287 E HA -0.112 4.238 4.350 0.000 0.000 0.193 287 E C 2.042 178.723 176.600 0.135 0.000 0.985 287 E CA 1.734 58.243 56.400 0.182 0.000 0.814 287 E CB -0.340 29.476 29.700 0.193 0.000 0.752 287 E HN 0.399 nan 8.360 nan 0.000 0.466 288 T N 0.566 115.199 114.554 0.133 0.000 2.821 288 T HA -0.078 4.272 4.350 0.000 0.000 0.267 288 T C 1.893 176.623 174.700 0.051 0.000 1.046 288 T CA 1.346 63.512 62.100 0.110 0.000 1.139 288 T CB -0.222 68.725 68.868 0.131 0.000 0.871 288 T HN 0.153 nan 8.240 nan 0.000 0.454 289 I N 0.752 121.323 120.570 0.001 0.000 2.179 289 I HA -0.166 4.004 4.170 0.000 0.000 0.242 289 I C 2.831 178.870 176.117 -0.131 0.000 1.088 289 I CA 1.278 62.506 61.300 -0.120 0.000 1.357 289 I CB -0.368 37.507 38.000 -0.208 0.000 1.051 289 I HN 0.102 nan 8.210 nan 0.000 0.409 290 R N 0.813 121.284 120.500 -0.048 0.000 2.105 290 R HA -0.229 4.111 4.340 0.000 0.000 0.239 290 R C 2.266 178.632 176.300 0.111 0.000 1.135 290 R CA 1.668 57.786 56.100 0.031 0.000 0.967 290 R CB -0.094 30.243 30.300 0.063 0.000 0.861 290 R HN 0.465 nan 8.270 nan 0.000 0.442 291 Q N -0.161 119.701 119.800 0.103 0.000 2.046 291 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 291 Q C 2.135 178.223 176.000 0.147 0.000 0.975 291 Q CA 1.180 57.052 55.803 0.116 0.000 0.836 291 Q CB 0.041 28.833 28.738 0.089 0.000 0.896 291 Q HN 0.330 nan 8.270 nan 0.000 0.428 292 I N -0.209 120.449 120.570 0.147 0.000 2.226 292 I HA -0.256 3.914 4.170 0.000 0.000 0.245 292 I C 2.063 178.345 176.117 0.275 0.000 1.100 292 I CA 1.543 62.949 61.300 0.176 0.000 1.374 292 I CB -1.028 37.069 38.000 0.162 0.000 1.057 292 I HN 0.234 nan 8.210 nan 0.000 0.413 293 Y N 1.320 121.672 120.300 0.088 0.000 2.181 293 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 293 Y C 2.727 178.648 175.900 0.036 0.000 1.146 293 Y CA 1.001 59.168 58.100 0.111 0.000 1.164 293 Y CB -1.170 37.420 38.460 0.216 0.000 0.982 293 Y HN 0.136 nan 8.280 nan 0.000 0.515 294 A N -0.913 122.048 122.820 0.235 0.000 1.883 294 A HA -0.282 4.038 4.320 0.000 0.000 0.217 294 A C 2.160 179.787 177.584 0.071 0.000 1.186 294 A CA 1.751 53.868 52.037 0.134 0.000 0.624 294 A CB -1.486 17.593 19.000 0.131 0.000 0.822 294 A HN 0.549 nan 8.150 nan 0.000 0.444 295 Y N 0.262 120.550 120.300 -0.019 0.000 2.224 295 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 295 Y C 2.305 178.118 175.900 -0.146 0.000 1.146 295 Y CA 2.246 60.310 58.100 -0.060 0.000 1.182 295 Y CB -0.084 38.352 38.460 -0.040 0.000 0.983 295 Y HN 0.392 nan 8.280 nan 0.000 0.524 296 E N -0.604 119.521 120.200 -0.125 0.000 2.216 296 E HA 0.071 4.421 4.350 0.000 0.000 0.192 296 E C 1.647 177.931 176.600 -0.527 0.000 0.988 296 E CA 1.174 57.299 56.400 -0.458 0.000 0.834 296 E CB -0.194 28.954 29.700 -0.920 0.000 0.772 296 E HN 0.557 nan 8.360 nan 0.000 0.479 297 G N -1.069 107.534 108.800 -0.329 0.000 2.179 297 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 297 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 297 G C 0.154 175.055 174.900 0.001 0.000 0.990 297 G CA -0.113 44.890 45.100 -0.161 0.000 0.646 297 G HN 0.234 nan 8.290 nan 0.000 0.517 298 F N 1.632 121.543 119.950 -0.065 0.000 2.471 298 F HA 0.443 4.970 4.527 0.000 0.000 0.353 298 F C 1.491 177.315 175.800 0.039 0.000 1.113 298 F CA 0.085 58.028 58.000 -0.095 0.000 1.262 298 F CB 0.983 39.757 39.000 -0.378 0.000 1.146 298 F HN 0.043 nan 8.300 nan 0.000 0.578 299 T N 2.422 117.120 114.554 0.239 0.000 2.802 299 T HA 0.082 4.432 4.350 0.000 0.000 0.305 299 T C -0.251 174.599 174.700 0.250 0.000 1.053 299 T CA -0.692 61.517 62.100 0.183 0.000 1.058 299 T CB 0.376 69.308 68.868 0.107 0.000 0.988 299 T HN 0.721 nan 8.240 nan 0.000 0.539 300 E N 3.460 123.769 120.200 0.181 0.000 2.222 300 E HA 0.631 4.981 4.350 0.000 0.000 0.272 300 E C -2.479 174.178 176.600 0.096 0.000 0.982 300 E CA -1.958 54.539 56.400 0.162 0.000 0.842 300 E CB 0.898 30.667 29.700 0.115 0.000 1.144 300 E HN 0.403 nan 8.360 nan 0.000 0.397 301 P HA 0.316 nan 4.420 nan 0.000 0.278 301 P C -2.363 174.929 177.300 -0.014 0.000 1.258 301 P CA -1.323 61.784 63.100 0.012 0.000 0.811 301 P CB 0.006 31.693 31.700 -0.022 0.000 1.063 302 P HA 0.220 nan 4.420 nan 0.000 0.275 302 P C -1.638 175.626 177.300 -0.060 0.000 1.266 302 P CA -0.035 63.050 63.100 -0.025 0.000 0.793 302 P CB 0.918 32.608 31.700 -0.016 0.000 1.074 303 N N 0.000 118.685 118.700 -0.025 0.000 1.763 303 N HA 0.000 4.740 4.740 0.000 0.000 0.220 303 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 303 N CB 0.000 38.506 38.487 0.032 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667