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 3glb_1_A DATA FIRST_RESID 89 DATA SEQUENCE SQTLRIGYVS SLLYGLLPEI IYLFRQQNPE IHIELIECGT KDQINALKQG DATA SEQUENCE KIDLGFGRLK ITDPAIRHIV LHKEQLKLAI HKHHHLNQFA ATGVHLSQII DATA SEQUENCE DEPMLLYPVS QKPNFATFIQ SLFTELGLVP SKLTEIREIQ LALGLVAAGE DATA SEQUENCE GVCIVPASAM DIGVKNLLYI PILDDDAYSP ISLAVRNMDH SNYIPKILAC DATA SEQUENCE VQEVFATHHI RPLIE 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 89 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.630 174.600 0.051 0.000 1.055 89 S CA 0.000 58.224 58.200 0.040 0.000 1.107 89 S CB 0.000 63.214 63.200 0.023 0.000 0.593 90 Q N 1.534 121.378 119.800 0.073 0.000 2.340 90 Q HA 0.483 4.826 4.340 0.005 0.000 0.268 90 Q C -0.898 175.149 176.000 0.079 0.000 1.031 90 Q CA -0.713 55.138 55.803 0.079 0.000 0.804 90 Q CB 2.078 30.887 28.738 0.117 0.000 1.286 90 Q HN 0.538 nan 8.270 nan 0.000 0.448 91 T N 2.939 117.524 114.554 0.051 0.000 2.747 91 T HA 0.234 4.587 4.350 0.005 0.000 0.301 91 T C -0.350 174.342 174.700 -0.013 0.000 0.952 91 T CA -0.446 61.688 62.100 0.056 0.000 0.983 91 T CB 0.047 68.936 68.868 0.036 0.000 0.930 91 T HN 0.244 nan 8.240 nan 0.000 0.494 92 L N 5.074 126.272 121.223 -0.042 0.000 2.290 92 L HA 0.418 4.761 4.340 0.005 0.000 0.284 92 L C 0.076 176.875 176.870 -0.118 0.000 1.078 92 L CA -0.122 54.604 54.840 -0.191 0.000 0.815 92 L CB 0.246 42.152 42.059 -0.255 0.000 1.162 92 L HN 0.478 nan 8.230 nan 0.000 0.435 93 R N 6.541 126.966 120.500 -0.126 0.000 2.295 93 R HA 0.587 4.930 4.340 0.005 0.000 0.324 93 R C -1.059 175.212 176.300 -0.047 0.000 0.968 93 R CA -0.559 55.510 56.100 -0.053 0.000 0.837 93 R CB 1.311 31.594 30.300 -0.027 0.000 1.133 93 R HN 0.615 nan 8.270 nan 0.000 0.450 94 I N 1.618 122.194 120.570 0.010 0.000 2.406 94 I HA 0.333 4.506 4.170 0.005 0.000 0.290 94 I C 0.605 176.811 176.117 0.149 0.000 0.999 94 I CA -0.728 60.614 61.300 0.070 0.000 1.124 94 I CB 2.167 40.229 38.000 0.104 0.000 1.289 94 I HN 0.641 nan 8.210 nan 0.000 0.441 95 G N 5.372 114.251 108.800 0.131 0.000 2.377 95 G HA2 0.569 4.532 3.960 0.005 0.000 0.299 95 G HA3 0.569 4.532 3.960 0.005 0.000 0.299 95 G C -1.393 173.658 174.900 0.251 0.000 1.150 95 G CA -0.188 44.982 45.100 0.117 0.000 0.847 95 G HN 0.642 nan 8.290 nan 0.000 0.501 96 Y N -0.244 120.109 120.300 0.087 0.000 2.544 96 Y HA 0.626 5.179 4.550 0.004 0.000 0.342 96 Y C -0.513 175.423 175.900 0.059 0.000 1.062 96 Y CA -1.844 56.315 58.100 0.099 0.000 1.023 96 Y CB 1.132 39.620 38.460 0.047 0.000 1.308 96 Y HN 0.689 nan 8.280 nan 0.000 0.457 97 V N 0.633 120.616 119.914 0.115 0.000 2.546 97 V HA 0.384 4.507 4.120 0.005 0.000 0.284 97 V C 1.256 177.480 176.094 0.217 0.000 1.050 97 V CA 0.281 62.611 62.300 0.050 0.000 0.981 97 V CB 1.100 32.961 31.823 0.062 0.000 0.990 97 V HN 1.147 nan 8.190 nan 0.000 0.474 98 S N 3.378 119.173 115.700 0.158 0.000 2.374 98 S HA -0.218 4.255 4.470 0.005 0.000 0.227 98 S C 2.066 176.802 174.600 0.226 0.000 1.037 98 S CA 2.550 60.909 58.200 0.265 0.000 1.024 98 S CB -0.622 62.684 63.200 0.177 0.000 0.861 98 S HN 1.554 nan 8.310 nan 0.000 0.456 99 S N 1.232 117.057 115.700 0.207 0.000 2.465 99 S HA 0.011 4.484 4.470 0.005 0.000 0.241 99 S C 1.770 176.495 174.600 0.209 0.000 1.000 99 S CA 1.088 59.443 58.200 0.258 0.000 0.964 99 S CB -0.797 62.465 63.200 0.103 0.000 0.763 99 S HN 0.608 nan 8.310 nan 0.000 0.512 100 L N 0.464 121.760 121.223 0.121 0.000 2.291 100 L HA 0.094 4.437 4.340 0.005 0.000 0.214 100 L C 2.205 179.022 176.870 -0.089 0.000 1.120 100 L CA 0.644 55.505 54.840 0.036 0.000 0.799 100 L CB -0.585 41.498 42.059 0.040 0.000 0.925 100 L HN 0.355 nan 8.230 nan 0.000 0.446 101 L N -1.264 119.847 121.223 -0.186 0.000 2.353 101 L HA -0.195 4.148 4.340 0.005 0.000 0.220 101 L C 1.534 178.130 176.870 -0.457 0.000 1.133 101 L CA 1.067 55.659 54.840 -0.413 0.000 0.798 101 L CB -0.395 41.330 42.059 -0.556 0.000 0.922 101 L HN 0.297 nan 8.230 nan 0.000 0.445 102 Y N -0.885 119.370 120.300 -0.076 0.000 2.457 102 Y HA 0.259 4.812 4.550 0.004 0.000 0.263 102 Y C 1.567 177.419 175.900 -0.080 0.000 1.164 102 Y CA -0.090 57.966 58.100 -0.074 0.000 1.274 102 Y CB 0.009 38.430 38.460 -0.065 0.000 1.097 102 Y HN -0.000 nan 8.280 nan 0.000 0.523 103 G N -0.493 108.315 108.800 0.014 0.000 3.310 103 G HA2 0.279 4.242 3.960 0.005 0.000 0.176 103 G HA3 0.279 4.242 3.960 0.005 0.000 0.176 103 G C 0.495 175.340 174.900 -0.093 0.000 1.307 103 G CA -0.471 44.612 45.100 -0.029 0.000 0.935 103 G HN 0.118 nan 8.290 nan 0.000 0.628 104 L N 0.344 121.501 121.223 -0.110 0.000 2.585 104 L HA 0.231 4.574 4.340 0.005 0.000 0.226 104 L C 2.391 179.171 176.870 -0.149 0.000 1.113 104 L CA -0.115 54.637 54.840 -0.147 0.000 0.876 104 L CB 0.136 42.116 42.059 -0.131 0.000 1.072 104 L HN 0.298 nan 8.230 nan 0.000 0.468 105 L N 1.627 122.734 121.223 -0.194 0.000 1.989 105 L HA -0.076 4.266 4.340 0.005 0.000 0.211 105 L C -0.487 176.222 176.870 -0.268 0.000 1.071 105 L CA 2.264 56.910 54.840 -0.323 0.000 0.749 105 L CB -1.361 40.440 42.059 -0.431 0.000 0.890 105 L HN 0.062 nan 8.230 nan 0.000 0.431 106 P HA -0.196 nan 4.420 nan 0.000 0.215 106 P C 1.382 178.635 177.300 -0.078 0.000 1.157 106 P CA 1.716 64.715 63.100 -0.169 0.000 0.874 106 P CB -0.062 31.533 31.700 -0.175 0.000 0.790 107 E N -1.534 118.617 120.200 -0.081 0.000 2.097 107 E HA -0.158 4.195 4.350 0.005 0.000 0.196 107 E C 1.659 178.284 176.600 0.042 0.000 1.000 107 E CA 1.170 57.559 56.400 -0.018 0.000 0.804 107 E CB -0.064 29.611 29.700 -0.042 0.000 0.740 107 E HN 0.171 nan 8.360 nan 0.000 0.454 108 I N 0.311 120.858 120.570 -0.038 0.000 2.286 108 I HA -0.199 3.974 4.170 0.005 0.000 0.248 108 I C 1.814 177.944 176.117 0.022 0.000 1.115 108 I CA 0.155 61.434 61.300 -0.035 0.000 1.392 108 I CB 0.038 37.950 38.000 -0.147 0.000 1.065 108 I HN -0.024 nan 8.210 nan 0.000 0.418 109 I N 0.300 120.855 120.570 -0.024 0.000 2.202 109 I HA -0.279 3.894 4.170 0.005 0.000 0.242 109 I C 2.462 178.648 176.117 0.116 0.000 1.091 109 I CA 1.191 62.504 61.300 0.022 0.000 1.368 109 I CB -1.638 36.324 38.000 -0.064 0.000 1.058 109 I HN -0.133 nan 8.210 nan 0.000 0.410 110 Y N 1.091 121.382 120.300 -0.016 0.000 2.114 110 Y HA -0.281 4.272 4.550 0.004 0.000 0.282 110 Y C 2.654 178.562 175.900 0.013 0.000 1.165 110 Y CA 0.640 58.733 58.100 -0.011 0.000 1.148 110 Y CB -0.155 38.285 38.460 -0.033 0.000 0.972 110 Y HN -0.315 nan 8.280 nan 0.000 0.504 111 L N 0.141 121.484 121.223 0.200 0.000 2.017 111 L HA -0.228 4.115 4.340 0.005 0.000 0.208 111 L C 2.059 178.951 176.870 0.036 0.000 1.073 111 L CA 1.424 56.331 54.840 0.112 0.000 0.745 111 L CB -1.118 41.018 42.059 0.127 0.000 0.894 111 L HN -0.047 nan 8.230 nan 0.000 0.432 112 F N 0.244 120.166 119.950 -0.046 0.000 2.126 112 F HA -0.211 4.318 4.527 0.004 0.000 0.299 112 F C 2.521 178.269 175.800 -0.086 0.000 1.096 112 F CA 1.597 59.569 58.000 -0.048 0.000 1.255 112 F CB -0.222 38.763 39.000 -0.026 0.000 0.997 112 F HN 0.030 nan 8.300 nan 0.000 0.479 113 R N 0.037 120.516 120.500 -0.035 0.000 2.073 113 R HA -0.270 4.073 4.340 0.005 0.000 0.234 113 R C 1.621 177.757 176.300 -0.274 0.000 1.134 113 R CA 0.653 56.649 56.100 -0.173 0.000 0.952 113 R CB -0.384 29.807 30.300 -0.181 0.000 0.850 113 R HN 0.190 nan 8.270 nan 0.000 0.433 114 Q N 0.048 119.660 119.800 -0.313 0.000 2.061 114 Q HA -0.253 nan 4.340 nan 0.000 0.204 114 Q C 2.292 178.169 176.000 -0.205 0.000 0.984 114 Q CA 1.948 57.588 55.803 -0.271 0.000 0.846 114 Q CB 0.266 28.849 28.738 -0.259 0.000 0.902 114 Q HN 0.012 8.075 8.270 -0.344 0.000 0.421 115 Q N -0.840 118.830 119.800 -0.216 0.000 2.245 115 Q HA 0.014 4.357 4.340 0.005 0.000 0.201 115 Q C -0.067 175.767 176.000 -0.277 0.000 0.955 115 Q CA 0.603 56.282 55.803 -0.207 0.000 0.870 115 Q CB 0.334 28.965 28.738 -0.179 0.000 0.945 115 Q HN 0.318 nan 8.270 nan 0.000 0.461 116 N N 0.528 118.982 118.700 -0.409 0.000 2.765 116 N HA 0.131 4.874 4.740 0.005 0.000 0.277 116 N C -2.308 173.034 175.510 -0.279 0.000 1.750 116 N CA -0.903 51.901 53.050 -0.409 0.000 0.827 116 N CB 1.256 39.294 38.487 -0.749 0.000 1.200 116 N HN 0.083 nan 8.380 nan 0.000 0.494 117 P HA -0.166 nan 4.420 nan 0.000 0.220 117 P C 1.258 178.515 177.300 -0.072 0.000 1.148 117 P CA 1.312 64.335 63.100 -0.129 0.000 0.803 117 P CB 0.418 32.056 31.700 -0.103 0.000 0.782 118 E N 0.775 120.940 120.200 -0.057 0.000 2.274 118 E HA -0.098 4.255 4.350 0.005 0.000 0.194 118 E C 0.799 177.417 176.600 0.030 0.000 0.996 118 E CA 0.392 56.788 56.400 -0.007 0.000 0.840 118 E CB -0.842 28.852 29.700 -0.009 0.000 0.772 118 E HN 0.331 nan 8.360 nan 0.000 0.491 119 I N 2.815 123.393 120.570 0.013 0.000 2.294 119 I HA 0.108 4.281 4.170 0.005 0.000 0.295 119 I C 0.304 176.486 176.117 0.108 0.000 1.098 119 I CA -0.582 60.769 61.300 0.086 0.000 1.277 119 I CB 0.002 38.082 38.000 0.133 0.000 1.434 119 I HN -0.006 nan 8.210 nan 0.000 0.498 120 H N 6.435 125.527 119.070 0.036 0.000 2.679 120 H HA 0.502 5.061 4.556 0.005 0.000 0.369 120 H C -0.450 174.899 175.328 0.035 0.000 1.178 120 H CA 0.552 56.616 56.048 0.027 0.000 1.419 120 H CB 0.878 30.646 29.762 0.010 0.000 1.458 120 H HN 0.421 nan 8.280 nan 0.000 0.605 121 I N 2.086 122.649 120.570 -0.012 0.000 2.769 121 I HA 0.258 4.431 4.170 0.005 0.000 0.298 121 I C -0.905 175.242 176.117 0.050 0.000 1.128 121 I CA -0.613 60.698 61.300 0.019 0.000 1.031 121 I CB 2.298 40.288 38.000 -0.018 0.000 1.235 121 I HN 0.601 nan 8.210 nan 0.000 0.423 122 E N 5.753 125.980 120.200 0.045 0.000 2.272 122 E HA 0.595 4.948 4.350 0.005 0.000 0.269 122 E C -1.519 175.114 176.600 0.055 0.000 0.877 122 E CA -0.738 55.696 56.400 0.056 0.000 0.755 122 E CB 3.270 33.008 29.700 0.064 0.000 1.192 122 E HN 0.353 nan 8.360 nan 0.000 0.422 123 L N 3.651 124.922 121.223 0.080 0.000 2.322 123 L HA 0.576 4.918 4.340 0.005 0.000 0.281 123 L C -0.908 176.119 176.870 0.261 0.000 1.014 123 L CA -0.837 54.105 54.840 0.170 0.000 0.815 123 L CB 1.043 43.142 42.059 0.066 0.000 1.247 123 L HN 0.416 nan 8.230 nan 0.000 0.421 124 I N 2.031 122.760 120.570 0.265 0.000 2.533 124 I HA 0.252 4.425 4.170 0.005 0.000 0.290 124 I C -0.080 175.880 176.117 -0.261 0.000 1.056 124 I CA -0.355 60.986 61.300 0.068 0.000 1.057 124 I CB 2.040 40.049 38.000 0.015 0.000 1.240 124 I HN 0.511 nan 8.210 nan 0.000 0.423 125 E N 5.652 125.590 120.200 -0.438 0.000 2.316 125 E HA 0.531 4.884 4.350 0.005 0.000 0.275 125 E C -1.294 175.103 176.600 -0.338 0.000 1.029 125 E CA -0.289 55.671 56.400 -0.732 0.000 0.871 125 E CB 0.742 30.168 29.700 -0.458 0.000 1.022 125 E HN 0.846 nan 8.360 nan 0.000 0.418 126 C N 1.710 120.831 119.300 -0.298 0.000 3.283 126 C HA 0.665 5.127 4.460 0.005 0.000 0.359 126 C C 0.504 175.441 174.990 -0.088 0.000 1.160 126 C CA -0.882 58.054 59.018 -0.136 0.000 1.232 126 C CB 0.127 27.811 27.740 -0.092 0.000 1.571 126 C HN 0.828 nan 8.230 nan 0.000 0.522 127 G N 1.430 110.207 108.800 -0.038 0.000 2.636 127 G HA2 0.451 4.414 3.960 0.005 0.000 0.246 127 G HA3 0.451 4.414 3.960 0.005 0.000 0.246 127 G C 0.736 175.638 174.900 0.005 0.000 1.216 127 G CA 0.508 45.606 45.100 -0.003 0.000 0.854 127 G HN 1.075 nan 8.290 nan 0.000 0.572 128 T N 0.449 115.016 114.554 0.023 0.000 2.746 128 T HA -0.164 4.189 4.350 0.005 0.000 0.267 128 T C 2.343 177.053 174.700 0.018 0.000 1.039 128 T CA 1.573 63.690 62.100 0.027 0.000 1.142 128 T CB -0.156 68.734 68.868 0.037 0.000 0.866 128 T HN 0.462 nan 8.240 nan 0.000 0.444 129 K N 1.822 122.231 120.400 0.016 0.000 2.032 129 K HA -0.132 4.191 4.320 0.005 0.000 0.209 129 K C 1.894 178.497 176.600 0.005 0.000 1.048 129 K CA 1.602 57.895 56.287 0.010 0.000 0.927 129 K CB -0.727 31.781 32.500 0.013 0.000 0.712 129 K HN 0.284 nan 8.250 nan 0.000 0.441 130 D N 0.194 120.596 120.400 0.002 0.000 2.263 130 D HA -0.141 4.501 4.640 0.005 0.000 0.208 130 D C 1.811 178.107 176.300 -0.006 0.000 0.971 130 D CA 0.896 54.894 54.000 -0.004 0.000 0.867 130 D CB 0.114 40.908 40.800 -0.010 0.000 0.929 130 D HN 0.462 nan 8.370 nan 0.000 0.492 131 Q N 0.018 119.815 119.800 -0.004 0.000 2.119 131 Q HA -0.091 4.252 4.340 0.005 0.000 0.201 131 Q C 2.269 178.268 176.000 -0.002 0.000 0.972 131 Q CA 0.508 56.308 55.803 -0.005 0.000 0.847 131 Q CB 0.209 28.947 28.738 -0.000 0.000 0.903 131 Q HN 0.253 nan 8.270 nan 0.000 0.433 132 I N 1.411 121.982 120.570 0.002 0.000 2.163 132 I HA -0.286 3.886 4.170 0.005 0.000 0.243 132 I C 1.810 177.927 176.117 -0.000 0.000 1.085 132 I CA 1.391 62.692 61.300 0.002 0.000 1.347 132 I CB -1.284 36.717 38.000 0.001 0.000 1.044 132 I HN 0.290 nan 8.210 nan 0.000 0.408 133 N N 1.038 119.737 118.700 -0.001 0.000 2.142 133 N HA -0.080 4.663 4.740 0.005 0.000 0.186 133 N C 1.953 177.462 175.510 -0.002 0.000 1.023 133 N CA 1.544 54.593 53.050 -0.001 0.000 0.852 133 N CB -0.147 38.339 38.487 -0.002 0.000 0.998 133 N HN 0.346 nan 8.380 nan 0.000 0.424 134 A N 1.690 124.507 122.820 -0.004 0.000 1.883 134 A HA -0.113 4.210 4.320 0.005 0.000 0.217 134 A C 2.443 180.025 177.584 -0.003 0.000 1.186 134 A CA 1.095 53.129 52.037 -0.005 0.000 0.624 134 A CB -0.863 18.132 19.000 -0.009 0.000 0.822 134 A HN 0.192 nan 8.150 nan 0.000 0.444 135 L N -0.890 120.331 121.223 -0.003 0.000 1.994 135 L HA -0.218 4.125 4.340 0.005 0.000 0.208 135 L C 2.666 179.538 176.870 0.003 0.000 1.071 135 L CA 1.943 56.783 54.840 -0.000 0.000 0.745 135 L CB -0.451 41.606 42.059 -0.002 0.000 0.892 135 L HN 0.346 nan 8.230 nan 0.000 0.431 136 K N -0.311 120.090 120.400 0.001 0.000 2.044 136 K HA -0.256 4.067 4.320 0.005 0.000 0.210 136 K C 2.049 178.649 176.600 0.000 0.000 1.049 136 K CA 1.688 57.975 56.287 0.000 0.000 0.927 136 K CB -0.155 32.345 32.500 -0.000 0.000 0.713 136 K HN 0.410 nan 8.250 nan 0.000 0.443 137 Q N -0.945 118.855 119.800 0.000 0.000 2.472 137 Q HA 0.011 4.353 4.340 0.005 0.000 0.208 137 Q C 0.877 176.879 176.000 0.002 0.000 0.958 137 Q CA 0.608 56.411 55.803 0.001 0.000 0.932 137 Q CB 0.550 29.288 28.738 -0.000 0.000 1.007 137 Q HN 0.576 nan 8.270 nan 0.000 0.508 138 G N 1.357 110.160 108.800 0.004 0.000 2.143 138 G HA2 -0.329 3.634 3.960 0.005 0.000 0.248 138 G HA3 -0.329 3.634 3.960 0.005 0.000 0.248 138 G C 0.695 175.598 174.900 0.004 0.000 0.991 138 G CA 0.677 45.783 45.100 0.009 0.000 0.689 138 G HN 0.300 nan 8.290 nan 0.000 0.522 139 K N -0.406 119.994 120.400 0.000 0.000 2.097 139 K HA 0.186 4.509 4.320 0.005 0.000 0.205 139 K C 1.521 178.118 176.600 -0.006 0.000 1.050 139 K CA 1.506 57.792 56.287 -0.002 0.000 0.938 139 K CB 0.008 32.506 32.500 -0.003 0.000 0.718 139 K HN 0.837 nan 8.250 nan 0.000 0.442 140 I N -3.187 117.378 120.570 -0.008 0.000 2.828 140 I HA 0.279 4.451 4.170 0.005 0.000 0.302 140 I C -0.602 175.502 176.117 -0.022 0.000 1.101 140 I CA -0.858 60.431 61.300 -0.018 0.000 1.031 140 I CB 2.348 40.341 38.000 -0.012 0.000 1.231 140 I HN -0.208 nan 8.210 nan 0.000 0.427 141 D N 3.462 123.831 120.400 -0.052 0.000 2.379 141 D HA 0.299 4.941 4.640 0.005 0.000 0.218 141 D C 0.252 176.535 176.300 -0.029 0.000 1.006 141 D CA 0.915 54.896 54.000 -0.032 0.000 0.893 141 D CB 1.038 41.743 40.800 -0.159 0.000 1.019 141 D HN 0.376 nan 8.370 nan 0.000 0.503 142 L N 0.173 121.340 121.223 -0.093 0.000 2.381 142 L HA 0.642 4.985 4.340 0.005 0.000 0.268 142 L C 0.064 176.837 176.870 -0.162 0.000 0.997 142 L CA -0.947 53.795 54.840 -0.163 0.000 0.818 142 L CB 2.687 44.609 42.059 -0.228 0.000 1.310 142 L HN -0.178 nan 8.230 nan 0.000 0.416 143 G N 1.647 110.299 108.800 -0.248 0.000 2.644 143 G HA2 0.640 4.603 3.960 0.005 0.000 0.300 143 G HA3 0.640 4.603 3.960 0.005 0.000 0.300 143 G C -1.371 173.371 174.900 -0.264 0.000 1.395 143 G CA -0.227 44.784 45.100 -0.147 0.000 0.964 143 G HN 0.221 nan 8.290 nan 0.000 0.511 144 F N 2.016 121.986 119.950 0.033 0.000 2.410 144 F HA 0.715 5.244 4.527 0.004 0.000 0.349 144 F C 0.958 176.790 175.800 0.053 0.000 1.117 144 F CA 0.141 58.165 58.000 0.039 0.000 1.104 144 F CB 2.300 41.327 39.000 0.046 0.000 1.122 144 F HN 0.663 nan 8.300 nan 0.000 0.483 145 G N 2.364 111.284 108.800 0.199 0.000 2.782 145 G HA2 0.473 4.436 3.960 0.005 0.000 0.304 145 G HA3 0.473 4.436 3.960 0.005 0.000 0.304 145 G C -0.579 174.385 174.900 0.107 0.000 1.315 145 G CA -0.747 44.432 45.100 0.131 0.000 0.791 145 G HN 0.431 nan 8.290 nan 0.000 0.519 146 R N -1.634 118.900 120.500 0.056 0.000 2.509 146 R HA 0.486 4.829 4.340 0.005 0.000 0.297 146 R C -0.122 176.126 176.300 -0.086 0.000 0.951 146 R CA 0.191 56.284 56.100 -0.011 0.000 1.103 146 R CB 0.165 30.442 30.300 -0.038 0.000 1.283 146 R HN 0.362 nan 8.270 nan 0.000 0.534 147 L N 0.148 121.374 121.223 0.006 0.000 2.409 147 L HA 0.482 4.825 4.340 0.005 0.000 0.262 147 L C -0.744 176.147 176.870 0.035 0.000 0.992 147 L CA -1.074 53.766 54.840 -0.000 0.000 0.817 147 L CB 2.327 44.389 42.059 0.005 0.000 1.350 147 L HN -0.167 nan 8.230 nan 0.000 0.411 148 K N 2.820 123.183 120.400 -0.060 0.000 2.231 148 K HA 0.468 4.790 4.320 0.005 0.000 0.275 148 K C -0.999 175.431 176.600 -0.284 0.000 1.105 148 K CA -0.427 55.575 56.287 -0.475 0.000 0.931 148 K CB 0.249 32.469 32.500 -0.467 0.000 1.296 148 K HN 0.471 nan 8.250 nan 0.000 0.446 149 I N 4.694 125.132 120.570 -0.220 0.000 2.281 149 I HA 0.019 4.191 4.170 0.005 0.000 0.293 149 I C 0.385 176.434 176.117 -0.114 0.000 1.085 149 I CA -0.328 60.905 61.300 -0.110 0.000 1.257 149 I CB 1.111 39.083 38.000 -0.047 0.000 1.430 149 I HN 0.538 nan 8.210 nan 0.000 0.489 150 T N 1.803 116.298 114.554 -0.099 0.000 2.928 150 T HA 0.233 4.586 4.350 0.005 0.000 0.305 150 T C -0.290 174.390 174.700 -0.033 0.000 1.035 150 T CA -0.520 61.540 62.100 -0.066 0.000 1.145 150 T CB 1.042 69.882 68.868 -0.046 0.000 0.963 150 T HN 0.600 nan 8.240 nan 0.000 0.545 151 D N 2.668 123.058 120.400 -0.018 0.000 2.787 151 D HA 0.219 4.861 4.640 0.005 0.000 0.215 151 D C -2.282 174.020 176.300 0.003 0.000 1.246 151 D CA -1.521 52.475 54.000 -0.007 0.000 0.798 151 D CB 2.230 43.026 40.800 -0.006 0.000 1.649 151 D HN 0.200 nan 8.370 nan 0.000 0.507 152 P HA -0.061 nan 4.420 nan 0.000 0.216 152 P C 0.954 178.259 177.300 0.009 0.000 1.153 152 P CA 1.450 64.554 63.100 0.007 0.000 0.858 152 P CB 0.232 31.934 31.700 0.004 0.000 0.789 153 A N -1.695 121.129 122.820 0.006 0.000 2.208 153 A HA 0.068 4.391 4.320 0.005 0.000 0.209 153 A C 0.819 178.410 177.584 0.011 0.000 1.161 153 A CA 0.564 52.604 52.037 0.005 0.000 0.782 153 A CB -0.441 18.559 19.000 0.001 0.000 0.816 153 A HN 0.047 nan 8.150 nan 0.000 0.477 154 I N 0.139 120.720 120.570 0.018 0.000 2.406 154 I HA 0.357 4.530 4.170 0.005 0.000 0.290 154 I C 0.147 176.292 176.117 0.047 0.000 0.999 154 I CA -0.488 60.829 61.300 0.028 0.000 1.124 154 I CB 1.248 39.264 38.000 0.026 0.000 1.289 154 I HN 0.160 nan 8.210 nan 0.000 0.441 155 R N 4.658 125.187 120.500 0.049 0.000 2.265 155 R HA 0.360 4.703 4.340 0.005 0.000 0.319 155 R C -1.035 175.317 176.300 0.085 0.000 1.006 155 R CA -0.584 55.554 56.100 0.063 0.000 0.880 155 R CB 0.840 31.164 30.300 0.039 0.000 1.077 155 R HN 0.696 nan 8.270 nan 0.000 0.454 156 H N 4.587 123.654 119.070 -0.006 0.000 2.646 156 H HA 0.362 4.921 4.556 0.004 0.000 0.328 156 H C -1.049 174.280 175.328 0.002 0.000 0.998 156 H CA -0.530 55.513 56.048 -0.008 0.000 1.225 156 H CB 0.674 30.438 29.762 0.004 0.000 1.457 156 H HN 0.467 nan 8.280 nan 0.000 0.505 157 I N 6.233 126.570 120.570 -0.389 0.000 2.330 157 I HA 0.197 4.369 4.170 0.005 0.000 0.289 157 I C -0.310 175.584 176.117 -0.371 0.000 1.001 157 I CA -1.224 59.905 61.300 -0.286 0.000 1.193 157 I CB 1.768 39.681 38.000 -0.145 0.000 1.345 157 I HN 0.387 nan 8.210 nan 0.000 0.461 158 V N 7.381 127.140 119.914 -0.259 0.000 2.439 158 V HA 0.079 4.202 4.120 0.005 0.000 0.271 158 V C 1.131 177.237 176.094 0.019 0.000 1.040 158 V CA 0.175 62.415 62.300 -0.100 0.000 1.002 158 V CB 1.009 32.847 31.823 0.026 0.000 1.000 158 V HN 0.693 nan 8.190 nan 0.000 0.477 159 L N 3.634 124.913 121.223 0.093 0.000 2.145 159 L HA 0.253 4.595 4.340 0.005 0.000 0.201 159 L C 0.693 177.807 176.870 0.406 0.000 1.075 159 L CA 0.718 55.690 54.840 0.220 0.000 0.773 159 L CB -0.009 42.194 42.059 0.241 0.000 0.936 159 L HN 0.773 nan 8.230 nan 0.000 0.451 160 H N -0.416 118.775 119.070 0.202 0.000 3.112 160 H HA 0.331 4.889 4.556 0.004 0.000 0.347 160 H C -1.407 173.977 175.328 0.093 0.000 1.188 160 H CA -1.053 55.074 56.048 0.133 0.000 1.240 160 H CB 1.200 31.014 29.762 0.088 0.000 1.920 160 H HN -0.161 nan 8.280 nan 0.000 0.535 161 K N 3.321 123.404 120.400 -0.529 0.000 2.263 161 K HA 0.235 4.558 4.320 0.005 0.000 0.272 161 K C -0.635 175.632 176.600 -0.555 0.000 1.033 161 K CA -0.609 55.463 56.287 -0.358 0.000 0.884 161 K CB 1.659 33.983 32.500 -0.293 0.000 1.107 161 K HN 0.518 nan 8.250 nan 0.000 0.460 162 E N 3.380 123.446 120.200 -0.223 0.000 2.151 162 E HA 0.074 4.426 4.350 0.005 0.000 0.275 162 E C -0.713 175.922 176.600 0.058 0.000 0.936 162 E CA -0.572 55.770 56.400 -0.097 0.000 0.777 162 E CB 1.029 30.746 29.700 0.029 0.000 1.108 162 E HN 0.381 nan 8.360 nan 0.000 0.401 163 Q N 2.569 122.403 119.800 0.057 0.000 2.386 163 Q HA 0.081 4.424 4.340 0.005 0.000 0.282 163 Q C -0.308 175.757 176.000 0.109 0.000 1.050 163 Q CA 0.462 56.320 55.803 0.092 0.000 0.918 163 Q CB 0.721 29.495 28.738 0.061 0.000 1.266 163 Q HN 0.498 nan 8.270 nan 0.000 0.423 164 L N 2.238 123.533 121.223 0.119 0.000 2.343 164 L HA 0.481 4.824 4.340 0.005 0.000 0.275 164 L C -0.097 176.837 176.870 0.107 0.000 1.056 164 L CA -0.742 54.178 54.840 0.134 0.000 0.804 164 L CB 0.907 43.047 42.059 0.136 0.000 1.203 164 L HN 0.410 nan 8.230 nan 0.000 0.440 165 K N 2.484 122.967 120.400 0.138 0.000 2.426 165 K HA 0.493 4.816 4.320 0.005 0.000 0.251 165 K C -1.293 175.400 176.600 0.156 0.000 0.941 165 K CA -0.929 55.445 56.287 0.145 0.000 0.808 165 K CB 2.826 35.444 32.500 0.197 0.000 1.265 165 K HN 0.253 nan 8.250 nan 0.000 0.432 166 L N 1.976 123.264 121.223 0.109 0.000 2.261 166 L HA 0.376 4.718 4.340 0.005 0.000 0.289 166 L C -0.445 176.431 176.870 0.010 0.000 1.059 166 L CA -0.150 54.731 54.840 0.069 0.000 0.816 166 L CB 0.625 42.706 42.059 0.036 0.000 1.191 166 L HN 0.752 nan 8.230 nan 0.000 0.431 167 A N 7.329 130.135 122.820 -0.024 0.000 2.362 167 A HA 0.613 4.936 4.320 0.005 0.000 0.276 167 A C -0.194 177.246 177.584 -0.240 0.000 1.153 167 A CA -0.312 51.573 52.037 -0.254 0.000 0.813 167 A CB -0.256 18.631 19.000 -0.187 0.000 1.081 167 A HN 0.850 nan 8.150 nan 0.000 0.507 168 I N -0.377 120.009 120.570 -0.307 0.000 2.969 168 I HA 0.450 4.622 4.170 0.005 0.000 0.307 168 I C -0.021 176.001 176.117 -0.159 0.000 1.149 168 I CA -0.948 60.219 61.300 -0.222 0.000 1.008 168 I CB 1.756 39.647 38.000 -0.181 0.000 1.232 168 I HN 0.741 nan 8.210 nan 0.000 0.435 169 H N 3.946 122.934 119.070 -0.136 0.000 2.815 169 H HA 0.121 4.680 4.556 0.005 0.000 0.350 169 H C 0.487 175.811 175.328 -0.007 0.000 1.080 169 H CA 0.533 56.538 56.048 -0.071 0.000 1.433 169 H CB 1.681 31.430 29.762 -0.022 0.000 1.432 169 H HN 0.849 nan 8.280 nan 0.000 0.592 170 K N 3.215 123.284 120.400 -0.551 0.000 2.442 170 K HA -0.145 4.178 4.320 0.005 0.000 0.198 170 K C 0.267 176.962 176.600 0.158 0.000 1.044 170 K CA 1.368 57.526 56.287 -0.215 0.000 0.948 170 K CB 0.101 32.437 32.500 -0.273 0.000 0.762 170 K HN 0.522 nan 8.250 nan 0.000 0.472 171 H N -0.368 118.763 119.070 0.102 0.000 2.586 171 H HA 0.148 4.706 4.556 0.004 0.000 0.273 171 H C -0.196 175.251 175.328 0.199 0.000 0.997 171 H CA -0.492 55.674 56.048 0.197 0.000 1.177 171 H CB -0.203 29.726 29.762 0.278 0.000 1.471 171 H HN 0.259 nan 8.280 nan 0.000 0.538 172 H N 2.070 121.287 119.070 0.246 0.000 2.815 172 H HA -0.059 4.500 4.556 0.004 0.000 0.350 172 H C 1.364 176.716 175.328 0.041 0.000 1.080 172 H CA 0.322 56.439 56.048 0.115 0.000 1.433 172 H CB 0.697 30.479 29.762 0.034 0.000 1.432 172 H HN 0.505 nan 8.280 nan 0.000 0.592 173 H N 4.317 123.241 119.070 -0.244 0.000 2.541 173 H HA -0.090 4.468 4.556 0.005 0.000 0.289 173 H C 1.096 176.465 175.328 0.069 0.000 1.054 173 H CA 0.247 56.243 56.048 -0.086 0.000 1.250 173 H CB 0.266 29.947 29.762 -0.136 0.000 1.369 173 H HN 0.387 nan 8.280 nan 0.000 0.578 174 L N 1.560 122.759 121.223 -0.039 0.000 2.610 174 L HA -0.015 4.327 4.340 0.005 0.000 0.232 174 L C 1.365 178.326 176.870 0.151 0.000 1.149 174 L CA 0.467 55.427 54.840 0.200 0.000 0.872 174 L CB -1.446 40.749 42.059 0.226 0.000 0.992 174 L HN 0.339 nan 8.230 nan 0.000 0.447 175 N N 0.787 119.532 118.700 0.074 0.000 2.049 175 N HA -0.314 4.428 4.740 0.005 0.000 0.198 175 N C 1.797 177.290 175.510 -0.030 0.000 1.030 175 N CA 1.892 54.963 53.050 0.034 0.000 0.870 175 N CB -0.158 38.341 38.487 0.019 0.000 1.045 175 N HN 0.569 nan 8.380 nan 0.000 0.434 176 Q N 0.074 119.779 119.800 -0.159 0.000 2.248 176 Q HA -0.175 4.168 4.340 0.005 0.000 0.208 176 Q C 0.586 176.373 176.000 -0.355 0.000 0.984 176 Q CA 1.390 57.000 55.803 -0.322 0.000 0.875 176 Q CB -0.445 27.979 28.738 -0.524 0.000 0.910 176 Q HN 0.459 nan 8.270 nan 0.000 0.433 177 F N 0.449 120.428 119.950 0.049 0.000 2.664 177 F HA 0.440 4.969 4.527 0.004 0.000 0.301 177 F C 1.918 177.741 175.800 0.039 0.000 1.126 177 F CA -0.122 57.906 58.000 0.047 0.000 1.373 177 F CB -0.097 38.935 39.000 0.053 0.000 1.042 177 F HN 0.136 nan 8.300 nan 0.000 0.535 178 A N 0.398 123.301 122.820 0.139 0.000 1.902 178 A HA -0.029 4.293 4.320 0.005 0.000 0.217 178 A C 2.445 180.087 177.584 0.098 0.000 1.181 178 A CA 1.843 53.944 52.037 0.106 0.000 0.623 178 A CB -0.851 18.188 19.000 0.065 0.000 0.818 178 A HN 0.345 nan 8.150 nan 0.000 0.443 179 A N -0.390 122.481 122.820 0.085 0.000 1.826 179 A HA -0.015 4.308 4.320 0.005 0.000 0.214 179 A C 2.504 180.145 177.584 0.094 0.000 1.212 179 A CA 2.536 54.617 52.037 0.073 0.000 0.605 179 A CB -1.437 17.595 19.000 0.053 0.000 0.861 179 A HN 0.709 nan 8.150 nan 0.000 0.447 180 T N -3.366 111.266 114.554 0.130 0.000 2.737 180 T HA 0.394 4.747 4.350 0.005 0.000 0.265 180 T C 1.259 176.035 174.700 0.125 0.000 1.038 180 T CA 1.415 63.599 62.100 0.140 0.000 1.144 180 T CB -0.874 68.114 68.868 0.200 0.000 0.866 180 T HN 2.123 nan 8.240 nan 0.000 0.434 181 G N -0.215 108.684 108.800 0.166 0.000 2.541 181 G HA2 0.220 4.183 3.960 0.005 0.000 0.686 181 G HA3 0.220 4.183 3.960 0.005 0.000 0.686 181 G C -1.144 173.752 174.900 -0.007 0.000 1.286 181 G CA -0.647 44.502 45.100 0.081 0.000 0.894 181 G HN 0.902 nan 8.290 nan 0.000 0.575 182 V N 1.072 120.926 119.914 -0.101 0.000 2.789 182 V HA 0.593 4.715 4.120 0.005 0.000 0.311 182 V C 0.085 176.072 176.094 -0.178 0.000 1.073 182 V CA -1.120 61.052 62.300 -0.214 0.000 0.921 182 V CB 1.964 33.654 31.823 -0.222 0.000 1.009 182 V HN 0.861 nan 8.190 nan 0.000 0.426 183 H N 2.842 121.829 119.070 -0.139 0.000 2.511 183 H HA 0.364 4.923 4.556 0.004 0.000 0.346 183 H C 0.792 176.084 175.328 -0.059 0.000 1.128 183 H CA -0.224 55.776 56.048 -0.080 0.000 1.342 183 H CB 2.077 31.800 29.762 -0.065 0.000 1.470 183 H HN 0.528 nan 8.280 nan 0.000 0.546 184 L N 1.605 122.867 121.223 0.066 0.000 2.265 184 L HA -0.176 4.166 4.340 0.005 0.000 0.215 184 L C 2.415 179.377 176.870 0.153 0.000 1.117 184 L CA 1.163 56.051 54.840 0.081 0.000 0.782 184 L CB -0.269 41.775 42.059 -0.024 0.000 0.914 184 L HN 0.584 nan 8.230 nan 0.000 0.441 185 S N -1.184 114.589 115.700 0.122 0.000 2.555 185 S HA -0.155 4.317 4.470 0.005 0.000 0.230 185 S C 1.657 176.291 174.600 0.057 0.000 0.978 185 S CA 0.538 58.790 58.200 0.087 0.000 0.934 185 S CB -0.130 63.096 63.200 0.044 0.000 0.766 185 S HN 0.537 nan 8.310 nan 0.000 0.533 186 Q N 0.548 120.376 119.800 0.047 0.000 2.398 186 Q HA 0.315 4.658 4.340 0.005 0.000 0.204 186 Q C 1.584 177.614 176.000 0.050 0.000 0.932 186 Q CA 0.824 56.636 55.803 0.014 0.000 0.916 186 Q CB -0.082 28.607 28.738 -0.082 0.000 1.024 186 Q HN 0.939 nan 8.270 nan 0.000 0.504 187 I N -2.376 118.239 120.570 0.075 0.000 3.936 187 I HA 0.182 4.354 4.170 0.005 0.000 0.330 187 I C 1.500 177.668 176.117 0.085 0.000 1.509 187 I CA -0.245 61.113 61.300 0.096 0.000 1.126 187 I CB -0.085 37.973 38.000 0.097 0.000 1.115 187 I HN 0.014 nan 8.210 nan 0.000 0.424 188 I N -1.032 119.575 120.570 0.061 0.000 2.335 188 I HA -0.165 4.008 4.170 0.005 0.000 0.251 188 I C 0.918 177.013 176.117 -0.036 0.000 1.129 188 I CA 1.568 62.858 61.300 -0.017 0.000 1.402 188 I CB -0.503 37.482 38.000 -0.024 0.000 1.069 188 I HN 0.115 nan 8.210 nan 0.000 0.424 189 D N 1.018 121.426 120.400 0.015 0.000 2.340 189 D HA 0.110 4.752 4.640 0.005 0.000 0.217 189 D C 0.323 176.654 176.300 0.052 0.000 1.081 189 D CA 0.315 54.328 54.000 0.021 0.000 0.842 189 D CB 0.032 40.851 40.800 0.032 0.000 0.934 189 D HN 0.448 nan 8.370 nan 0.000 0.511 190 E N 1.573 121.814 120.200 0.068 0.000 2.259 190 E HA 0.218 4.571 4.350 0.005 0.000 0.281 190 E C -2.330 174.304 176.600 0.056 0.000 1.027 190 E CA -2.202 54.257 56.400 0.100 0.000 0.838 190 E CB 0.963 30.731 29.700 0.114 0.000 1.066 190 E HN -0.037 nan 8.360 nan 0.000 0.401 191 P HA -0.000 nan 4.420 nan 0.000 0.260 191 P C -0.438 176.880 177.300 0.029 0.000 1.185 191 P CA 0.643 63.768 63.100 0.041 0.000 0.763 191 P CB 0.281 32.013 31.700 0.053 0.000 0.776 192 M N 3.777 123.392 119.600 0.026 0.000 2.530 192 M HA 0.447 4.930 4.480 0.005 0.000 0.307 192 M C -1.528 174.809 176.300 0.061 0.000 1.161 192 M CA -0.820 54.506 55.300 0.043 0.000 0.903 192 M CB 1.616 34.246 32.600 0.051 0.000 1.711 192 M HN 0.083 nan 8.290 nan 0.000 0.451 193 L N 5.021 126.300 121.223 0.093 0.000 2.322 193 L HA 0.595 4.938 4.340 0.005 0.000 0.281 193 L C -1.167 175.825 176.870 0.203 0.000 1.014 193 L CA -0.744 54.171 54.840 0.126 0.000 0.815 193 L CB 1.519 43.647 42.059 0.115 0.000 1.247 193 L HN 0.676 nan 8.230 nan 0.000 0.421 194 L N 3.241 124.582 121.223 0.196 0.000 2.322 194 L HA 0.650 4.992 4.340 0.005 0.000 0.269 194 L C -0.967 176.093 176.870 0.316 0.000 1.012 194 L CA -0.926 54.046 54.840 0.220 0.000 0.815 194 L CB 1.861 43.988 42.059 0.113 0.000 1.295 194 L HN 0.510 nan 8.230 nan 0.000 0.438 195 Y N -0.008 120.417 120.300 0.207 0.000 2.624 195 Y HA 0.713 5.266 4.550 0.004 0.000 0.334 195 Y C -3.190 172.854 175.900 0.240 0.000 1.155 195 Y CA -2.278 55.927 58.100 0.175 0.000 1.046 195 Y CB 0.851 39.391 38.460 0.132 0.000 1.316 195 Y HN 0.245 nan 8.280 nan 0.000 0.457 196 P HA 0.403 nan 4.420 nan 0.000 0.301 196 P C -0.769 176.618 177.300 0.147 0.000 1.309 196 P CA -0.608 62.642 63.100 0.249 0.000 0.782 196 P CB 2.017 33.836 31.700 0.199 0.000 1.282 197 V N -2.155 117.828 119.914 0.114 0.000 2.385 197 V HA 0.708 4.831 4.120 0.005 0.000 0.269 197 V C 0.030 176.159 176.094 0.059 0.000 1.043 197 V CA -0.214 62.131 62.300 0.076 0.000 0.906 197 V CB -0.281 31.580 31.823 0.063 0.000 0.995 197 V HN 0.819 nan 8.190 nan 0.000 0.467 198 S N 3.076 118.806 115.700 0.049 0.000 2.615 198 S HA 0.332 4.805 4.470 0.005 0.000 0.268 198 S C -0.925 173.693 174.600 0.030 0.000 1.146 198 S CA -0.728 57.495 58.200 0.037 0.000 0.818 198 S CB 1.763 64.988 63.200 0.042 0.000 1.111 198 S HN 1.087 nan 8.310 nan 0.000 0.465 199 Q N 1.746 121.560 119.800 0.022 0.000 2.300 199 Q HA 0.189 4.531 4.340 0.005 0.000 0.280 199 Q C -0.467 175.544 176.000 0.020 0.000 1.033 199 Q CA 0.346 56.159 55.803 0.017 0.000 0.903 199 Q CB 0.369 29.113 28.738 0.012 0.000 1.195 199 Q HN 0.491 nan 8.270 nan 0.000 0.386 200 K N 4.952 125.363 120.400 0.018 0.000 2.295 200 K HA 0.247 4.570 4.320 0.005 0.000 0.270 200 K C -2.194 174.415 176.600 0.015 0.000 1.011 200 K CA -1.410 54.888 56.287 0.018 0.000 0.953 200 K CB 0.273 32.781 32.500 0.013 0.000 0.956 200 K HN 0.505 nan 8.250 nan 0.000 0.477 201 P HA 0.122 nan 4.420 nan 0.000 0.279 201 P C -1.029 176.296 177.300 0.041 0.000 1.239 201 P CA -0.316 62.801 63.100 0.028 0.000 0.789 201 P CB 0.836 32.554 31.700 0.030 0.000 0.933 202 N N 0.929 119.658 118.700 0.049 0.000 2.741 202 N HA 0.252 4.994 4.740 0.005 0.000 0.310 202 N C 0.559 176.127 175.510 0.097 0.000 1.295 202 N CA -0.746 52.345 53.050 0.069 0.000 0.893 202 N CB -0.048 38.476 38.487 0.062 0.000 1.247 202 N HN 0.280 nan 8.380 nan 0.000 0.596 203 F N 1.390 121.300 119.950 -0.067 0.000 2.234 203 F HA 0.024 4.554 4.527 0.004 0.000 0.299 203 F C 1.924 177.684 175.800 -0.067 0.000 1.087 203 F CA 1.311 59.241 58.000 -0.117 0.000 1.340 203 F CB -0.250 38.565 39.000 -0.309 0.000 1.031 203 F HN 0.557 nan 8.300 nan 0.000 0.500 204 A N -0.103 122.687 122.820 -0.050 0.000 1.858 204 A HA -0.245 4.078 4.320 0.005 0.000 0.216 204 A C 2.274 179.816 177.584 -0.070 0.000 1.190 204 A CA 2.607 54.602 52.037 -0.070 0.000 0.617 204 A CB -1.631 17.376 19.000 0.011 0.000 0.827 204 A HN 0.481 nan 8.150 nan 0.000 0.443 205 T N -3.616 110.923 114.554 -0.025 0.000 2.995 205 T HA -0.086 4.267 4.350 0.005 0.000 0.269 205 T C 1.628 176.298 174.700 -0.050 0.000 1.091 205 T CA 1.285 63.371 62.100 -0.023 0.000 1.128 205 T CB -0.466 68.403 68.868 0.000 0.000 0.891 205 T HN 0.333 nan 8.240 nan 0.000 0.492 206 F N 1.973 121.788 119.950 -0.225 0.000 2.134 206 F HA 0.070 4.599 4.527 0.003 0.000 0.299 206 F C 1.886 177.465 175.800 -0.368 0.000 1.097 206 F CA 0.902 58.726 58.000 -0.294 0.000 1.264 206 F CB -0.229 38.555 39.000 -0.359 0.000 1.001 206 F HN 0.033 nan 8.300 nan 0.000 0.479 207 I N 0.459 120.799 120.570 -0.384 0.000 2.252 207 I HA -0.249 3.923 4.170 0.005 0.000 0.245 207 I C 2.271 178.248 176.117 -0.232 0.000 1.102 207 I CA 1.326 62.371 61.300 -0.425 0.000 1.385 207 I CB -1.596 36.218 38.000 -0.310 0.000 1.064 207 I HN 0.310 nan 8.210 nan 0.000 0.414 208 Q N -0.163 119.617 119.800 -0.033 0.000 2.226 208 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 208 Q C 2.384 178.379 176.000 -0.007 0.000 0.975 208 Q CA 1.675 57.545 55.803 0.112 0.000 0.866 208 Q CB -0.168 28.596 28.738 0.042 0.000 0.915 208 Q HN 0.357 nan 8.270 nan 0.000 0.440 209 S N 0.264 115.867 115.700 -0.161 0.000 2.406 209 S HA -0.039 4.433 4.470 0.005 0.000 0.228 209 S C 1.734 176.164 174.600 -0.283 0.000 1.020 209 S CA 0.408 58.483 58.200 -0.209 0.000 0.965 209 S CB 0.004 63.048 63.200 -0.260 0.000 0.798 209 S HN 0.359 nan 8.310 nan 0.000 0.488 210 L N -0.241 120.720 121.223 -0.437 0.000 2.072 210 L HA -0.002 4.340 4.340 0.005 0.000 0.205 210 L C 1.973 178.649 176.870 -0.325 0.000 1.079 210 L CA 1.290 55.841 54.840 -0.482 0.000 0.752 210 L CB -0.371 41.282 42.059 -0.678 0.000 0.906 210 L HN 0.334 nan 8.230 nan 0.000 0.436 211 F N -0.033 119.808 119.950 -0.182 0.000 2.126 211 F HA -0.251 4.279 4.527 0.006 0.000 0.299 211 F C 2.616 178.356 175.800 -0.100 0.000 1.096 211 F CA 1.846 59.775 58.000 -0.119 0.000 1.255 211 F CB -1.172 37.767 39.000 -0.101 0.000 0.997 211 F HN 0.036 nan 8.300 nan 0.000 0.479 212 T N -0.821 113.780 114.554 0.077 0.000 2.674 212 T HA -0.255 4.098 4.350 0.005 0.000 0.265 212 T C 1.812 176.501 174.700 -0.018 0.000 1.039 212 T CA 1.656 63.765 62.100 0.014 0.000 1.150 212 T CB -0.386 68.471 68.868 -0.019 0.000 0.864 212 T HN 0.226 nan 8.240 nan 0.000 0.427 213 E N 1.093 121.255 120.200 -0.063 0.000 2.097 213 E HA -0.121 4.232 4.350 0.005 0.000 0.196 213 E C 1.565 178.137 176.600 -0.047 0.000 1.000 213 E CA 1.208 57.565 56.400 -0.072 0.000 0.804 213 E CB -0.482 29.142 29.700 -0.126 0.000 0.740 213 E HN 0.476 nan 8.360 nan 0.000 0.454 214 L N -0.690 120.509 121.223 -0.040 0.000 2.627 214 L HA 0.288 4.630 4.340 0.005 0.000 0.232 214 L C 1.238 178.120 176.870 0.019 0.000 1.150 214 L CA 0.204 55.036 54.840 -0.012 0.000 0.917 214 L CB -0.052 41.994 42.059 -0.021 0.000 1.104 214 L HN 0.441 nan 8.230 nan 0.000 0.445 215 G N 0.755 109.567 108.800 0.020 0.000 2.160 215 G HA2 -0.272 3.690 3.960 0.005 0.000 0.251 215 G HA3 -0.272 3.690 3.960 0.005 0.000 0.251 215 G C -0.022 174.900 174.900 0.036 0.000 1.008 215 G CA 0.015 45.127 45.100 0.020 0.000 0.724 215 G HN 0.280 nan 8.290 nan 0.000 0.514 216 L N -0.434 120.837 121.223 0.079 0.000 2.329 216 L HA 0.723 5.066 4.340 0.005 0.000 0.279 216 L C 0.025 176.907 176.870 0.020 0.000 1.014 216 L CA -1.341 53.555 54.840 0.093 0.000 0.814 216 L CB 2.329 44.542 42.059 0.257 0.000 1.257 216 L HN -0.101 nan 8.230 nan 0.000 0.424 217 V N 2.848 122.720 119.914 -0.070 0.000 2.327 217 V HA 0.270 4.393 4.120 0.005 0.000 0.272 217 V C -2.167 173.791 176.094 -0.228 0.000 1.019 217 V CA -1.448 60.767 62.300 -0.141 0.000 0.814 217 V CB 1.058 32.833 31.823 -0.081 0.000 1.040 217 V HN 0.624 nan 8.190 nan 0.000 0.440 218 P HA 0.098 nan 4.420 nan 0.000 0.264 218 P C 0.988 178.148 177.300 -0.232 0.000 1.193 218 P CA 0.269 63.110 63.100 -0.433 0.000 0.763 218 P CB 0.832 32.080 31.700 -0.752 0.000 0.810 219 S N 2.213 117.823 115.700 -0.150 0.000 2.458 219 S HA 0.068 4.540 4.470 0.005 0.000 0.223 219 S C 0.734 175.293 174.600 -0.069 0.000 1.019 219 S CA 0.522 58.668 58.200 -0.089 0.000 0.937 219 S CB -0.008 63.158 63.200 -0.057 0.000 0.788 219 S HN 0.229 nan 8.310 nan 0.000 0.511 220 K N 1.593 121.951 120.400 -0.070 0.000 2.575 220 K HA 0.527 4.850 4.320 0.005 0.000 0.236 220 K C -1.486 175.090 176.600 -0.040 0.000 0.976 220 K CA -0.053 56.211 56.287 -0.038 0.000 0.985 220 K CB 1.339 33.833 32.500 -0.011 0.000 1.198 220 K HN 0.339 nan 8.250 nan 0.000 0.464 221 L N 1.286 122.486 121.223 -0.037 0.000 2.354 221 L HA 0.622 4.965 4.340 0.005 0.000 0.269 221 L C -0.121 176.752 176.870 0.005 0.000 1.005 221 L CA -0.778 54.050 54.840 -0.020 0.000 0.819 221 L CB 2.343 44.378 42.059 -0.040 0.000 1.311 221 L HN 0.345 nan 8.230 nan 0.000 0.423 222 T N 0.267 114.838 114.554 0.028 0.000 2.952 222 T HA 0.298 4.651 4.350 0.005 0.000 0.305 222 T C -0.956 173.781 174.700 0.062 0.000 1.064 222 T CA -0.791 61.331 62.100 0.038 0.000 1.008 222 T CB 2.038 70.928 68.868 0.036 0.000 1.078 222 T HN 0.435 nan 8.240 nan 0.000 0.459 223 E N 2.484 122.721 120.200 0.060 0.000 2.227 223 E HA 0.486 4.838 4.350 0.005 0.000 0.282 223 E C -0.419 176.234 176.600 0.089 0.000 1.015 223 E CA -0.771 55.679 56.400 0.083 0.000 0.823 223 E CB 1.132 30.872 29.700 0.067 0.000 1.081 223 E HN 0.322 nan 8.360 nan 0.000 0.396 224 I N 2.157 122.803 120.570 0.126 0.000 2.646 224 I HA 0.237 4.410 4.170 0.005 0.000 0.299 224 I C 1.477 177.671 176.117 0.128 0.000 1.036 224 I CA -0.663 60.703 61.300 0.109 0.000 1.074 224 I CB 1.549 39.607 38.000 0.098 0.000 1.258 224 I HN 0.583 nan 8.210 nan 0.000 0.430 225 R N 2.402 122.954 120.500 0.087 0.000 2.097 225 R HA -0.144 4.199 4.340 0.005 0.000 0.236 225 R C 0.169 176.532 176.300 0.105 0.000 1.135 225 R CA 1.810 57.958 56.100 0.081 0.000 0.934 225 R CB 0.409 30.739 30.300 0.051 0.000 0.846 225 R HN 0.839 nan 8.270 nan 0.000 0.431 226 E N -2.107 118.139 120.200 0.077 0.000 2.456 226 E HA 0.111 4.464 4.350 0.005 0.000 0.276 226 E C 0.493 177.036 176.600 -0.095 0.000 0.981 226 E CA -0.651 55.787 56.400 0.063 0.000 0.814 226 E CB 0.575 30.303 29.700 0.047 0.000 1.382 226 E HN 0.037 nan 8.360 nan 0.000 0.459 227 I N 0.766 121.186 120.570 -0.251 0.000 2.208 227 I HA -0.294 3.879 4.170 0.005 0.000 0.245 227 I C 2.529 178.444 176.117 -0.337 0.000 1.097 227 I CA 1.964 62.878 61.300 -0.643 0.000 1.363 227 I CB -0.056 37.587 38.000 -0.596 0.000 1.051 227 I HN 0.639 nan 8.210 nan 0.000 0.413 228 Q N 0.902 120.611 119.800 -0.152 0.000 2.167 228 Q HA -0.199 4.143 4.340 0.005 0.000 0.202 228 Q C 2.101 178.057 176.000 -0.073 0.000 0.970 228 Q CA 1.580 57.327 55.803 -0.092 0.000 0.855 228 Q CB -0.660 28.073 28.738 -0.008 0.000 0.911 228 Q HN 0.549 nan 8.270 nan 0.000 0.438 229 L N 0.860 122.047 121.223 -0.061 0.000 2.005 229 L HA -0.117 4.226 4.340 0.005 0.000 0.207 229 L C 2.840 179.682 176.870 -0.045 0.000 1.072 229 L CA 1.223 56.042 54.840 -0.034 0.000 0.744 229 L CB -1.135 40.918 42.059 -0.010 0.000 0.895 229 L HN 0.283 nan 8.230 nan 0.000 0.433 230 A N 0.640 123.413 122.820 -0.078 0.000 1.884 230 A HA -0.241 4.081 4.320 0.005 0.000 0.219 230 A C 2.281 179.828 177.584 -0.060 0.000 1.197 230 A CA 1.971 53.971 52.037 -0.063 0.000 0.637 230 A CB -0.910 18.010 19.000 -0.133 0.000 0.827 230 A HN 0.387 nan 8.150 nan 0.000 0.450 231 L N -1.106 120.059 121.223 -0.097 0.000 2.056 231 L HA -0.071 4.272 4.340 0.005 0.000 0.207 231 L C 2.910 179.753 176.870 -0.044 0.000 1.078 231 L CA 0.946 55.744 54.840 -0.069 0.000 0.749 231 L CB -1.000 41.013 42.059 -0.076 0.000 0.901 231 L HN 0.511 nan 8.230 nan 0.000 0.433 232 G N 0.570 109.346 108.800 -0.039 0.000 2.529 232 G HA2 -0.270 3.693 3.960 0.005 0.000 0.219 232 G HA3 -0.270 3.693 3.960 0.005 0.000 0.219 232 G C 1.603 176.496 174.900 -0.012 0.000 1.177 232 G CA 0.895 45.983 45.100 -0.019 0.000 0.773 232 G HN 0.246 nan 8.290 nan 0.000 0.573 233 L N 0.143 121.358 121.223 -0.013 0.000 2.093 233 L HA -0.072 4.271 4.340 0.005 0.000 0.208 233 L C 3.006 179.870 176.870 -0.009 0.000 1.085 233 L CA 0.335 55.171 54.840 -0.007 0.000 0.755 233 L CB -0.478 41.581 42.059 0.000 0.000 0.904 233 L HN 0.106 nan 8.230 nan 0.000 0.435 234 V N 0.253 120.157 119.914 -0.016 0.000 2.343 234 V HA -0.289 3.834 4.120 0.005 0.000 0.247 234 V C 2.761 178.864 176.094 0.015 0.000 1.051 234 V CA 1.838 64.125 62.300 -0.022 0.000 1.036 234 V CB -0.853 30.936 31.823 -0.056 0.000 0.654 234 V HN 0.487 nan 8.190 nan 0.000 0.451 235 A N -0.096 122.739 122.820 0.024 0.000 1.969 235 A HA -0.019 4.304 4.320 0.005 0.000 0.218 235 A C 2.283 179.907 177.584 0.067 0.000 1.169 235 A CA 1.720 53.814 52.037 0.094 0.000 0.635 235 A CB -0.565 18.461 19.000 0.042 0.000 0.810 235 A HN 0.581 nan 8.150 nan 0.000 0.445 236 A N -1.672 121.151 122.820 0.006 0.000 2.206 236 A HA 0.395 4.718 4.320 0.005 0.000 0.211 236 A C 1.669 179.214 177.584 -0.064 0.000 1.158 236 A CA 1.235 53.257 52.037 -0.024 0.000 0.761 236 A CB -0.864 18.128 19.000 -0.014 0.000 0.801 236 A HN 1.917 nan 8.150 nan 0.000 0.473 237 G N -0.767 107.989 108.800 -0.074 0.000 2.164 237 G HA2 -0.173 3.790 3.960 0.005 0.000 0.212 237 G HA3 -0.173 3.790 3.960 0.005 0.000 0.212 237 G C -0.181 174.703 174.900 -0.027 0.000 1.031 237 G CA 0.211 45.256 45.100 -0.092 0.000 0.730 237 G HN 0.534 nan 8.290 nan 0.000 0.501 238 E N 0.221 120.413 120.200 -0.013 0.000 3.351 238 E HA 0.491 4.844 4.350 0.005 0.000 0.220 238 E C 1.012 177.615 176.600 0.005 0.000 1.150 238 E CA 0.299 56.701 56.400 0.003 0.000 1.359 238 E CB 0.314 30.017 29.700 0.004 0.000 1.365 238 E HN 1.555 nan 8.360 nan 0.000 0.434 239 G N -0.109 108.693 108.800 0.002 0.000 2.685 239 G HA2 -0.211 3.752 3.960 0.005 0.000 0.387 239 G HA3 -0.211 3.752 3.960 0.005 0.000 0.387 239 G C -0.190 174.654 174.900 -0.092 0.000 1.324 239 G CA -0.554 44.534 45.100 -0.021 0.000 0.878 239 G HN 0.455 nan 8.290 nan 0.000 0.527 240 V N -3.246 116.601 119.914 -0.111 0.000 3.193 240 V HA 0.894 5.017 4.120 0.005 0.000 0.320 240 V C 0.647 176.735 176.094 -0.010 0.000 1.112 240 V CA -0.237 61.987 62.300 -0.126 0.000 1.026 240 V CB 1.531 33.242 31.823 -0.186 0.000 1.128 240 V HN 2.467 nan 8.190 nan 0.000 0.452 241 C N 2.157 121.469 119.300 0.021 0.000 2.832 241 C HA 0.559 5.022 4.460 0.005 0.000 0.383 241 C C -0.510 174.581 174.990 0.169 0.000 1.046 241 C CA -0.542 58.549 59.018 0.122 0.000 1.242 241 C CB -0.353 27.465 27.740 0.129 0.000 1.693 241 C HN 0.951 nan 8.230 nan 0.000 0.497 242 I N 6.236 126.941 120.570 0.224 0.000 2.556 242 I HA 0.432 4.604 4.170 0.005 0.000 0.284 242 I C 0.479 176.845 176.117 0.415 0.000 1.114 242 I CA 0.585 62.033 61.300 0.247 0.000 1.418 242 I CB 0.793 38.897 38.000 0.173 0.000 1.394 242 I HN 0.653 nan 8.210 nan 0.000 0.552 243 V N 4.366 124.494 119.914 0.357 0.000 3.181 243 V HA 0.677 4.800 4.120 0.005 0.000 0.308 243 V C -2.872 173.378 176.094 0.260 0.000 1.214 243 V CA -2.363 60.153 62.300 0.360 0.000 1.053 243 V CB 1.668 33.643 31.823 0.253 0.000 1.069 243 V HN 0.411 nan 8.190 nan 0.000 0.441 244 P HA 0.422 nan 4.420 nan 0.000 0.274 244 P C 0.738 178.074 177.300 0.060 0.000 1.246 244 P CA 0.370 63.539 63.100 0.115 0.000 0.795 244 P CB 0.981 32.712 31.700 0.052 0.000 1.006 245 A N 1.501 124.350 122.820 0.047 0.000 1.873 245 A HA -0.219 4.103 4.320 0.005 0.000 0.218 245 A C 2.049 179.587 177.584 -0.077 0.000 1.193 245 A CA 2.723 54.758 52.037 -0.003 0.000 0.629 245 A CB -2.082 16.930 19.000 0.019 0.000 0.826 245 A HN 0.642 nan 8.150 nan 0.000 0.447 246 S N -0.133 115.541 115.700 -0.043 0.000 2.537 246 S HA 0.194 4.666 4.470 0.005 0.000 0.240 246 S C 1.710 176.235 174.600 -0.125 0.000 0.981 246 S CA 0.987 59.149 58.200 -0.064 0.000 0.948 246 S CB -0.480 62.719 63.200 -0.002 0.000 0.759 246 S HN 0.890 nan 8.310 nan 0.000 0.531 247 A N 1.842 124.569 122.820 -0.154 0.000 2.066 247 A HA 0.171 4.494 4.320 0.005 0.000 0.218 247 A C 2.146 179.481 177.584 -0.415 0.000 1.157 247 A CA 1.054 52.953 52.037 -0.232 0.000 0.670 247 A CB -0.743 18.199 19.000 -0.097 0.000 0.804 247 A HN 0.553 nan 8.150 nan 0.000 0.453 248 M N -0.086 119.127 119.600 -0.646 0.000 2.143 248 M HA -0.198 4.285 4.480 0.005 0.000 0.258 248 M C 0.523 176.497 176.300 -0.542 0.000 1.071 248 M CA 1.554 56.198 55.300 -1.093 0.000 1.088 248 M CB -0.355 31.788 32.600 -0.762 0.000 1.360 248 M HN 0.274 nan 8.290 nan 0.000 0.404 249 D N -0.139 120.065 120.400 -0.327 0.000 2.325 249 D HA 0.133 4.775 4.640 0.005 0.000 0.225 249 D C 1.669 177.856 176.300 -0.189 0.000 1.096 249 D CA 0.329 54.218 54.000 -0.185 0.000 0.844 249 D CB 0.074 40.816 40.800 -0.097 0.000 0.925 249 D HN 0.427 nan 8.370 nan 0.000 0.513 250 I N 0.326 120.698 120.570 -0.331 0.000 2.226 250 I HA -0.174 3.998 4.170 0.005 0.000 0.245 250 I C 1.818 177.812 176.117 -0.205 0.000 1.100 250 I CA 1.595 62.583 61.300 -0.522 0.000 1.374 250 I CB 0.094 37.712 38.000 -0.638 0.000 1.057 250 I HN 0.222 nan 8.210 nan 0.000 0.413 251 G N -0.142 108.596 108.800 -0.103 0.000 2.227 251 G HA2 -0.170 3.792 3.960 0.005 0.000 0.168 251 G HA3 -0.170 3.792 3.960 0.005 0.000 0.168 251 G C 0.167 175.058 174.900 -0.015 0.000 1.006 251 G CA -0.184 44.897 45.100 -0.031 0.000 0.684 251 G HN 0.091 nan 8.290 nan 0.000 0.489 252 V N 3.029 122.931 119.914 -0.019 0.000 2.572 252 V HA 0.347 4.469 4.120 0.005 0.000 0.291 252 V C 0.748 176.846 176.094 0.006 0.000 1.039 252 V CA -0.400 61.896 62.300 -0.006 0.000 1.055 252 V CB 1.274 33.089 31.823 -0.013 0.000 0.969 252 V HN 0.216 nan 8.190 nan 0.000 0.482 253 K N 3.800 124.198 120.400 -0.004 0.000 2.168 253 K HA 0.253 4.576 4.320 0.005 0.000 0.258 253 K C 0.741 177.314 176.600 -0.044 0.000 1.010 253 K CA -0.220 56.059 56.287 -0.014 0.000 0.929 253 K CB 0.212 32.704 32.500 -0.013 0.000 0.998 253 K HN 0.789 nan 8.250 nan 0.000 0.479 254 N N -0.174 118.479 118.700 -0.079 0.000 2.776 254 N HA -0.210 4.533 4.740 0.005 0.000 0.250 254 N C -0.620 174.729 175.510 -0.269 0.000 1.112 254 N CA 0.643 53.579 53.050 -0.191 0.000 0.733 254 N CB -1.357 36.994 38.487 -0.227 0.000 1.097 254 N HN 0.419 nan 8.380 nan 0.000 0.558 255 L N 0.591 121.714 121.223 -0.167 0.000 2.352 255 L HA 0.621 4.963 4.340 0.005 0.000 0.269 255 L C 0.591 177.316 176.870 -0.242 0.000 1.034 255 L CA -0.647 54.036 54.840 -0.261 0.000 0.806 255 L CB 1.341 43.197 42.059 -0.338 0.000 1.244 255 L HN -0.048 nan 8.230 nan 0.000 0.447 256 L N 0.850 121.863 121.223 -0.351 0.000 2.354 256 L HA 0.446 4.789 4.340 0.005 0.000 0.264 256 L C -1.535 175.077 176.870 -0.430 0.000 1.008 256 L CA -0.641 54.078 54.840 -0.202 0.000 0.819 256 L CB 2.289 44.304 42.059 -0.074 0.000 1.339 256 L HN 0.389 nan 8.230 nan 0.000 0.420 257 Y N 2.161 122.463 120.300 0.003 0.000 2.646 257 Y HA 0.427 4.980 4.550 0.004 0.000 0.334 257 Y C -0.064 175.852 175.900 0.026 0.000 1.004 257 Y CA -0.527 57.580 58.100 0.011 0.000 1.301 257 Y CB 0.805 39.267 38.460 0.002 0.000 1.093 257 Y HN 0.306 nan 8.280 nan 0.000 0.530 258 I N 5.732 126.367 120.570 0.109 0.000 2.618 258 I HA 0.102 4.274 4.170 0.005 0.000 0.284 258 I C -2.127 174.046 176.117 0.093 0.000 1.146 258 I CA -1.709 59.653 61.300 0.102 0.000 1.425 258 I CB 0.474 38.530 38.000 0.093 0.000 1.383 258 I HN 0.277 nan 8.210 nan 0.000 0.562 259 P HA 0.172 nan 4.420 nan 0.000 0.271 259 P C -0.611 176.692 177.300 0.005 0.000 1.216 259 P CA 0.053 63.182 63.100 0.048 0.000 0.776 259 P CB 0.429 32.153 31.700 0.040 0.000 0.881 260 I N 3.663 124.224 120.570 -0.014 0.000 2.315 260 I HA 0.157 4.330 4.170 0.005 0.000 0.291 260 I C 1.352 177.389 176.117 -0.133 0.000 1.006 260 I CA -0.386 60.869 61.300 -0.075 0.000 1.265 260 I CB 0.907 38.875 38.000 -0.052 0.000 1.387 260 I HN 0.241 nan 8.210 nan 0.000 0.475 261 L N 4.232 125.286 121.223 -0.282 0.000 2.591 261 L HA 0.103 4.446 4.340 0.005 0.000 0.228 261 L C 0.476 177.116 176.870 -0.384 0.000 1.133 261 L CA 0.231 54.847 54.840 -0.373 0.000 0.880 261 L CB -0.429 41.286 42.059 -0.573 0.000 1.033 261 L HN 0.601 nan 8.230 nan 0.000 0.450 262 D N 0.288 120.510 120.400 -0.297 0.000 2.372 262 D HA -0.057 4.586 4.640 0.005 0.000 0.243 262 D C 0.473 176.756 176.300 -0.028 0.000 1.121 262 D CA 0.102 54.032 54.000 -0.117 0.000 0.898 262 D CB 1.753 42.508 40.800 -0.076 0.000 1.202 262 D HN -0.055 nan 8.370 nan 0.000 0.428 263 D N 0.185 120.600 120.400 0.025 0.000 2.144 263 D HA -0.115 4.528 4.640 0.005 0.000 0.200 263 D C 0.611 176.985 176.300 0.123 0.000 0.978 263 D CA 1.017 55.054 54.000 0.062 0.000 0.833 263 D CB 0.246 41.083 40.800 0.061 0.000 0.961 263 D HN 0.333 nan 8.370 nan 0.000 0.470 264 D N -0.288 120.149 120.400 0.061 0.000 2.325 264 D HA 0.123 4.766 4.640 0.005 0.000 0.225 264 D C 0.040 176.261 176.300 -0.132 0.000 1.096 264 D CA 0.030 54.038 54.000 0.013 0.000 0.844 264 D CB 0.389 41.120 40.800 -0.116 0.000 0.925 264 D HN 0.073 nan 8.370 nan 0.000 0.513 265 A N 1.402 124.217 122.820 -0.008 0.000 3.118 265 A HA 0.271 4.594 4.320 0.005 0.000 0.256 265 A C -0.512 177.136 177.584 0.106 0.000 1.667 265 A CA -0.408 51.607 52.037 -0.037 0.000 1.338 265 A CB -1.248 17.726 19.000 -0.044 0.000 1.127 265 A HN 0.250 nan 8.150 nan 0.000 0.634 266 Y N -1.727 118.617 120.300 0.073 0.000 2.524 266 Y HA 0.741 5.295 4.550 0.007 0.000 0.347 266 Y C -0.318 175.720 175.900 0.230 0.000 1.005 266 Y CA -1.388 56.775 58.100 0.104 0.000 1.025 266 Y CB 1.080 39.566 38.460 0.042 0.000 1.275 266 Y HN 0.055 nan 8.280 nan 0.000 0.460 267 S N 4.906 120.780 115.700 0.290 0.000 2.474 267 S HA 0.583 5.056 4.470 0.005 0.000 0.321 267 S C -2.951 171.728 174.600 0.132 0.000 1.080 267 S CA -1.775 56.506 58.200 0.135 0.000 1.106 267 S CB 0.810 64.103 63.200 0.155 0.000 0.984 267 S HN 0.560 nan 8.310 nan 0.000 0.464 268 P HA 0.347 nan 4.420 nan 0.000 0.287 268 P C -0.721 176.636 177.300 0.095 0.000 1.281 268 P CA -0.401 62.787 63.100 0.147 0.000 0.781 268 P CB 0.523 32.355 31.700 0.221 0.000 0.903 269 I N 3.047 123.691 120.570 0.123 0.000 2.371 269 I HA 0.219 4.392 4.170 0.005 0.000 0.290 269 I C 0.833 177.040 176.117 0.150 0.000 1.028 269 I CA 0.237 61.632 61.300 0.158 0.000 1.345 269 I CB 0.881 39.018 38.000 0.228 0.000 1.407 269 I HN 0.431 nan 8.210 nan 0.000 0.501 270 S N 6.677 122.452 115.700 0.124 0.000 2.564 270 S HA 0.682 5.154 4.470 0.005 0.000 0.274 270 S C -1.042 173.539 174.600 -0.032 0.000 1.124 270 S CA -0.921 57.275 58.200 -0.007 0.000 0.869 270 S CB 2.255 65.395 63.200 -0.098 0.000 1.105 270 S HN 0.433 nan 8.310 nan 0.000 0.472 271 L N 2.106 123.221 121.223 -0.180 0.000 2.287 271 L HA 0.852 5.194 4.340 0.005 0.000 0.287 271 L C -0.194 176.530 176.870 -0.244 0.000 1.022 271 L CA -0.430 54.206 54.840 -0.339 0.000 0.814 271 L CB 0.872 42.693 42.059 -0.398 0.000 1.217 271 L HN 1.051 nan 8.230 nan 0.000 0.420 272 A N 5.479 128.186 122.820 -0.190 0.000 2.305 272 A HA 0.798 5.121 4.320 0.005 0.000 0.322 272 A C -0.665 176.859 177.584 -0.099 0.000 1.187 272 A CA -0.060 51.937 52.037 -0.067 0.000 0.825 272 A CB 1.028 20.035 19.000 0.012 0.000 1.164 272 A HN 1.138 nan 8.150 nan 0.000 0.498 273 V N 0.034 119.921 119.914 -0.045 0.000 3.160 273 V HA 0.656 4.778 4.120 0.005 0.000 0.310 273 V C -0.285 175.814 176.094 0.008 0.000 1.181 273 V CA -1.401 60.886 62.300 -0.021 0.000 1.047 273 V CB 1.541 33.355 31.823 -0.015 0.000 1.068 273 V HN 0.878 nan 8.190 nan 0.000 0.441 274 R N 1.390 121.902 120.500 0.020 0.000 2.347 274 R HA 0.235 4.578 4.340 0.005 0.000 0.304 274 R C 0.934 177.245 176.300 0.018 0.000 1.072 274 R CA -0.060 56.049 56.100 0.015 0.000 0.980 274 R CB 0.308 30.615 30.300 0.011 0.000 0.986 274 R HN 0.886 nan 8.270 nan 0.000 0.448 275 N N 2.959 121.670 118.700 0.019 0.000 2.094 275 N HA -0.194 4.549 4.740 0.005 0.000 0.191 275 N C 1.690 177.221 175.510 0.036 0.000 1.023 275 N CA 1.777 54.848 53.050 0.035 0.000 0.857 275 N CB 0.145 38.650 38.487 0.029 0.000 1.013 275 N HN 0.568 nan 8.380 nan 0.000 0.426 276 M N -1.181 118.395 119.600 -0.039 0.000 2.506 276 M HA 0.103 4.586 4.480 0.005 0.000 0.260 276 M C -0.228 175.869 176.300 -0.339 0.000 1.104 276 M CA 0.879 56.066 55.300 -0.189 0.000 1.112 276 M CB -0.933 31.569 32.600 -0.164 0.000 1.401 276 M HN -0.117 nan 8.290 nan 0.000 0.473 277 D N 2.637 122.967 120.400 -0.116 0.000 2.349 277 D HA 0.016 4.659 4.640 0.005 0.000 0.266 277 D C -0.124 176.191 176.300 0.025 0.000 1.293 277 D CA 0.419 54.372 54.000 -0.079 0.000 0.926 277 D CB -0.030 40.769 40.800 -0.001 0.000 1.090 277 D HN 0.469 nan 8.370 nan 0.000 0.502 278 H N 1.457 120.465 119.070 -0.104 0.000 2.505 278 H HA 0.178 4.736 4.556 0.005 0.000 0.286 278 H C 0.466 175.679 175.328 -0.192 0.000 1.072 278 H CA -0.649 55.327 56.048 -0.119 0.000 1.141 278 H CB 0.623 30.340 29.762 -0.075 0.000 1.550 278 H HN 0.178 nan 8.280 nan 0.000 0.547 279 S N 2.062 117.623 115.700 -0.231 0.000 2.573 279 S HA -0.102 4.371 4.470 0.005 0.000 0.277 279 S C 1.526 175.865 174.600 -0.435 0.000 1.346 279 S CA -0.353 57.567 58.200 -0.468 0.000 1.034 279 S CB 0.522 63.038 63.200 -1.140 0.000 0.879 279 S HN 0.677 nan 8.310 nan 0.000 0.528 280 N N 2.172 120.713 118.700 -0.265 0.000 2.396 280 N HA -0.189 4.553 4.740 0.005 0.000 0.180 280 N C 1.291 176.789 175.510 -0.021 0.000 1.028 280 N CA 1.354 54.340 53.050 -0.106 0.000 0.893 280 N CB -0.780 37.694 38.487 -0.023 0.000 0.967 280 N HN 0.843 nan 8.380 nan 0.000 0.440 281 Y N -0.229 120.137 120.300 0.110 0.000 2.483 281 Y HA 0.195 4.747 4.550 0.004 0.000 0.291 281 Y C 2.002 177.960 175.900 0.098 0.000 1.143 281 Y CA -0.130 58.077 58.100 0.177 0.000 1.289 281 Y CB -0.713 37.858 38.460 0.186 0.000 0.983 281 Y HN -0.008 nan 8.280 nan 0.000 0.556 282 I N 1.711 122.331 120.570 0.083 0.000 2.162 282 I HA -0.105 4.067 4.170 0.005 0.000 0.238 282 I C -0.232 175.917 176.117 0.054 0.000 1.076 282 I CA 0.797 62.147 61.300 0.083 0.000 1.353 282 I CB -1.601 36.388 38.000 -0.019 0.000 1.063 282 I HN 0.090 nan 8.210 nan 0.000 0.408 283 P HA -0.162 nan 4.420 nan 0.000 0.218 283 P C 1.300 178.644 177.300 0.074 0.000 1.148 283 P CA 1.558 64.674 63.100 0.027 0.000 0.822 283 P CB -0.088 31.614 31.700 0.003 0.000 0.784 284 K N -0.613 119.872 120.400 0.142 0.000 2.002 284 K HA -0.127 4.195 4.320 0.005 0.000 0.209 284 K C 2.152 178.924 176.600 0.286 0.000 1.048 284 K CA 1.070 57.493 56.287 0.226 0.000 0.930 284 K CB -0.758 31.948 32.500 0.343 0.000 0.714 284 K HN 0.027 nan 8.250 nan 0.000 0.438 285 I N 1.484 122.212 120.570 0.263 0.000 2.361 285 I HA -0.219 3.954 4.170 0.005 0.000 0.251 285 I C 1.764 177.924 176.117 0.071 0.000 1.133 285 I CA 1.225 62.587 61.300 0.103 0.000 1.413 285 I CB -0.026 37.907 38.000 -0.112 0.000 1.073 285 I HN 0.137 nan 8.210 nan 0.000 0.424 286 L N -0.398 120.853 121.223 0.046 0.000 2.141 286 L HA -0.136 4.207 4.340 0.005 0.000 0.209 286 L C 2.575 179.435 176.870 -0.016 0.000 1.094 286 L CA 1.114 55.950 54.840 -0.006 0.000 0.763 286 L CB -0.698 41.352 42.059 -0.015 0.000 0.908 286 L HN 0.277 nan 8.230 nan 0.000 0.437 287 A N -0.915 121.922 122.820 0.028 0.000 1.933 287 A HA -0.219 4.104 4.320 0.005 0.000 0.218 287 A C 2.374 179.968 177.584 0.017 0.000 1.175 287 A CA 1.750 53.801 52.037 0.023 0.000 0.628 287 A CB -1.047 17.979 19.000 0.044 0.000 0.814 287 A HN 0.526 nan 8.150 nan 0.000 0.444 288 C N -1.358 117.974 119.300 0.053 0.000 2.446 288 C HA -0.037 4.426 4.460 0.005 0.000 0.277 288 C C 2.717 177.676 174.990 -0.052 0.000 1.275 288 C CA 0.892 59.937 59.018 0.046 0.000 1.727 288 C CB -1.224 26.598 27.740 0.136 0.000 2.010 288 C HN 0.456 nan 8.230 nan 0.000 0.486 289 V N 0.547 120.381 119.914 -0.135 0.000 2.287 289 V HA -0.272 3.851 4.120 0.005 0.000 0.248 289 V C 2.703 178.503 176.094 -0.490 0.000 1.053 289 V CA 1.861 63.923 62.300 -0.396 0.000 1.027 289 V CB -0.729 30.826 31.823 -0.448 0.000 0.646 289 V HN 0.553 nan 8.190 nan 0.000 0.447 290 Q N -0.503 119.144 119.800 -0.255 0.000 2.119 290 Q HA -0.226 4.117 4.340 0.005 0.000 0.201 290 Q C 2.306 178.310 176.000 0.008 0.000 0.972 290 Q CA 1.812 57.554 55.803 -0.101 0.000 0.847 290 Q CB -0.120 28.596 28.738 -0.037 0.000 0.903 290 Q HN 0.774 nan 8.270 nan 0.000 0.433 291 E N -0.484 119.716 120.200 -0.000 0.000 2.031 291 E HA -0.139 4.214 4.350 0.005 0.000 0.193 291 E C 2.081 178.721 176.600 0.068 0.000 0.994 291 E CA 1.164 57.584 56.400 0.034 0.000 0.800 291 E CB 0.207 29.925 29.700 0.030 0.000 0.752 291 E HN 0.073 nan 8.360 nan 0.000 0.447 292 V N 0.711 120.666 119.914 0.068 0.000 2.255 292 V HA -0.266 3.856 4.120 0.005 0.000 0.247 292 V C 2.099 178.336 176.094 0.238 0.000 1.051 292 V CA 1.936 64.313 62.300 0.129 0.000 1.018 292 V CB -0.642 31.218 31.823 0.062 0.000 0.641 292 V HN 0.376 nan 8.190 nan 0.000 0.445 293 F N 0.231 120.151 119.950 -0.050 0.000 2.120 293 F HA -0.309 4.221 4.527 0.004 0.000 0.300 293 F C 2.487 178.267 175.800 -0.034 0.000 1.095 293 F CA 1.075 59.035 58.000 -0.066 0.000 1.249 293 F CB -0.358 38.604 39.000 -0.063 0.000 0.995 293 F HN 0.197 nan 8.300 nan 0.000 0.480 294 A N -0.418 122.503 122.820 0.169 0.000 1.930 294 A HA -0.162 4.160 4.320 0.005 0.000 0.217 294 A C 2.051 179.581 177.584 -0.089 0.000 1.175 294 A CA 2.049 54.118 52.037 0.053 0.000 0.627 294 A CB -1.170 17.863 19.000 0.055 0.000 0.815 294 A HN 0.317 nan 8.150 nan 0.000 0.443 295 T N -0.510 114.012 114.554 -0.053 0.000 2.788 295 T HA -0.132 4.221 4.350 0.005 0.000 0.268 295 T C 1.343 175.776 174.700 -0.446 0.000 1.044 295 T CA 1.421 63.406 62.100 -0.192 0.000 1.139 295 T CB -0.451 68.398 68.868 -0.030 0.000 0.867 295 T HN 0.667 nan 8.240 nan 0.000 0.454 296 H N 0.407 119.297 119.070 -0.301 0.000 2.524 296 H HA 0.092 4.651 4.556 0.004 0.000 0.280 296 H C 0.007 175.217 175.328 -0.196 0.000 1.018 296 H CA -0.015 55.883 56.048 -0.250 0.000 1.165 296 H CB 0.086 29.761 29.762 -0.145 0.000 1.411 296 H HN 0.472 nan 8.280 nan 0.000 0.569 297 H N -0.149 118.945 119.070 0.040 0.000 2.713 297 H HA -0.134 4.424 4.556 0.004 0.000 0.311 297 H C 0.437 175.745 175.328 -0.033 0.000 1.175 297 H CA 1.129 57.178 56.048 0.002 0.000 1.143 297 H CB -2.421 27.333 29.762 -0.014 0.000 1.434 297 H HN 0.588 nan 8.280 nan 0.000 0.418 298 I N -1.703 118.855 120.570 -0.020 0.000 2.976 298 I HA 0.334 4.506 4.170 0.005 0.000 0.328 298 I C 0.193 176.260 176.117 -0.083 0.000 1.396 298 I CA -1.014 60.202 61.300 -0.139 0.000 0.869 298 I CB 0.628 38.373 38.000 -0.423 0.000 2.156 298 I HN -0.046 nan 8.210 nan 0.000 0.595 299 R N 1.048 121.570 120.500 0.036 0.000 3.057 299 R HA 0.612 4.955 4.340 0.005 0.000 0.291 299 R C -2.840 173.514 176.300 0.090 0.000 1.394 299 R CA -1.443 54.715 56.100 0.098 0.000 1.630 299 R CB -0.771 29.589 30.300 0.100 0.000 1.268 299 R HN 0.196 nan 8.270 nan 0.000 0.621 300 P HA 0.180 nan 4.420 nan 0.000 0.284 300 P C -0.302 177.063 177.300 0.108 0.000 1.253 300 P CA -0.666 62.487 63.100 0.089 0.000 0.800 300 P CB 0.797 32.548 31.700 0.084 0.000 0.961 301 L N 2.797 124.067 121.223 0.078 0.000 2.485 301 L HA 0.107 4.449 4.340 0.005 0.000 0.275 301 L C 0.701 177.614 176.870 0.071 0.000 1.207 301 L CA 0.074 54.955 54.840 0.069 0.000 0.855 301 L CB 0.015 42.101 42.059 0.045 0.000 1.114 301 L HN 0.305 nan 8.230 nan 0.000 0.485 302 I N 2.414 123.020 120.570 0.060 0.000 2.662 302 I HA 0.224 4.397 4.170 0.005 0.000 0.291 302 I C 0.775 176.908 176.117 0.026 0.000 1.046 302 I CA -0.113 61.216 61.300 0.048 0.000 1.361 302 I CB 0.519 38.532 38.000 0.022 0.000 1.429 302 I HN 0.620 nan 8.210 nan 0.000 0.558 303 E N 0.000 120.212 120.200 0.020 0.000 2.725 303 E HA 0.000 4.353 4.350 0.005 0.000 0.291 303 E CA 0.000 56.408 56.400 0.014 0.000 0.976 303 E CB 0.000 29.702 29.700 0.003 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440