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 2ahi_1_D DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKMFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRVEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCNSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRNSFEVRVC ACPGRDRRTE EENLRK 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.614 174.600 0.023 0.000 1.055 96 S CA 0.000 58.217 58.200 0.028 0.000 1.107 96 S CB 0.000 63.211 63.200 0.019 0.000 0.593 97 V N 3.203 123.128 119.914 0.019 0.000 2.461 97 V HA 0.642 4.761 4.120 -0.001 0.000 0.275 97 V C -2.262 173.835 176.094 0.006 0.000 1.047 97 V CA -1.789 60.520 62.300 0.016 0.000 0.955 97 V CB -0.028 31.806 31.823 0.020 0.000 0.988 97 V HN 0.696 nan 8.190 nan 0.000 0.471 98 P HA 0.052 nan 4.420 nan 0.000 0.264 98 P C 0.348 177.650 177.300 0.004 0.000 1.179 98 P CA 0.528 63.627 63.100 -0.001 0.000 0.763 98 P CB 0.350 32.049 31.700 -0.003 0.000 0.806 99 S N 1.763 117.465 115.700 0.003 0.000 2.563 99 S HA -0.037 4.433 4.470 -0.001 0.000 0.284 99 S C 0.786 175.398 174.600 0.020 0.000 1.331 99 S CA 0.010 58.214 58.200 0.007 0.000 1.047 99 S CB 0.098 63.296 63.200 -0.003 0.000 0.859 99 S HN 0.583 nan 8.310 nan 0.000 0.514 100 Q N 2.083 121.896 119.800 0.023 0.000 2.155 100 Q HA 0.327 4.667 4.340 -0.001 0.000 0.220 100 Q C -0.175 175.855 176.000 0.049 0.000 0.819 100 Q CA -0.501 55.322 55.803 0.033 0.000 1.032 100 Q CB 0.016 28.765 28.738 0.019 0.000 1.151 100 Q HN 0.573 nan 8.270 nan 0.000 0.487 101 K N 1.863 122.292 120.400 0.049 0.000 2.349 101 K HA 0.138 4.457 4.320 -0.001 0.000 0.288 101 K C -0.666 175.998 176.600 0.107 0.000 1.058 101 K CA -0.045 56.278 56.287 0.059 0.000 0.953 101 K CB 0.792 33.312 32.500 0.033 0.000 0.997 101 K HN -0.004 nan 8.250 nan 0.000 0.477 102 T N 4.646 119.261 114.554 0.101 0.000 2.831 102 T HA -0.091 4.259 4.350 -0.001 0.000 0.291 102 T C -0.873 173.942 174.700 0.190 0.000 0.981 102 T CA 0.582 62.752 62.100 0.116 0.000 1.174 102 T CB -0.159 68.749 68.868 0.068 0.000 0.929 102 T HN 0.447 nan 8.240 nan 0.000 0.532 103 Y N 3.359 123.690 120.300 0.052 0.000 2.541 103 Y HA 0.268 4.817 4.550 -0.001 0.000 0.350 103 Y C 0.935 176.898 175.900 0.104 0.000 1.075 103 Y CA -1.010 57.130 58.100 0.067 0.000 1.302 103 Y CB 0.328 38.832 38.460 0.075 0.000 1.094 103 Y HN 0.640 nan 8.280 nan 0.000 0.579 104 Q N 3.579 123.327 119.800 -0.086 0.000 2.226 104 Q HA 0.103 4.442 4.340 -0.001 0.000 0.204 104 Q C 1.242 177.091 176.000 -0.252 0.000 0.975 104 Q CA 1.153 56.887 55.803 -0.114 0.000 0.866 104 Q CB 0.057 28.762 28.738 -0.056 0.000 0.915 104 Q HN 1.017 nan 8.270 nan 0.000 0.440 105 G N 0.571 109.033 108.800 -0.565 0.000 2.698 105 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.233 105 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.233 105 G C 0.498 175.187 174.900 -0.352 0.000 1.352 105 G CA 0.233 44.890 45.100 -0.739 0.000 0.879 105 G HN 0.426 nan 8.290 nan 0.000 0.567 106 S N -1.454 113.988 115.700 -0.429 0.000 2.561 106 S HA 0.132 4.602 4.470 -0.001 0.000 0.225 106 S C 1.430 175.696 174.600 -0.558 0.000 0.977 106 S CA 1.783 59.703 58.200 -0.468 0.000 0.926 106 S CB -0.082 62.809 63.200 -0.517 0.000 0.769 106 S HN 0.749 nan 8.310 nan 0.000 0.533 107 Y N 1.516 121.768 120.300 -0.079 0.000 2.507 107 Y HA 0.479 5.029 4.550 -0.001 0.000 0.254 107 Y C 1.645 177.546 175.900 0.002 0.000 1.171 107 Y CA -1.096 56.973 58.100 -0.051 0.000 1.238 107 Y CB -0.347 38.052 38.460 -0.102 0.000 1.148 107 Y HN 0.315 nan 8.280 nan 0.000 0.525 108 G N 1.275 110.118 108.800 0.072 0.000 2.338 108 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.296 108 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.296 108 G C -0.154 174.841 174.900 0.158 0.000 1.040 108 G CA -0.084 45.064 45.100 0.080 0.000 1.004 108 G HN 0.314 nan 8.290 nan 0.000 0.509 109 F N 1.709 121.657 119.950 -0.004 0.000 2.502 109 F HA 0.622 5.148 4.527 -0.001 0.000 0.371 109 F C 0.744 176.571 175.800 0.045 0.000 1.083 109 F CA -0.964 57.051 58.000 0.025 0.000 1.174 109 F CB 0.360 39.352 39.000 -0.013 0.000 1.096 109 F HN 0.353 nan 8.300 nan 0.000 0.545 110 R N 5.511 125.904 120.500 -0.177 0.000 2.912 110 R HA 0.709 5.049 4.340 -0.001 0.000 0.262 110 R C -1.359 174.759 176.300 -0.302 0.000 1.057 110 R CA -1.230 54.673 56.100 -0.329 0.000 0.981 110 R CB 1.969 32.194 30.300 -0.126 0.000 1.201 110 R HN 0.593 nan 8.270 nan 0.000 0.484 111 L N 0.072 121.107 121.223 -0.314 0.000 2.330 111 L HA 0.739 5.079 4.340 -0.001 0.000 0.271 111 L C 0.199 176.779 176.870 -0.483 0.000 1.013 111 L CA -0.804 53.859 54.840 -0.296 0.000 0.816 111 L CB 2.204 44.057 42.059 -0.343 0.000 1.287 111 L HN 0.791 nan 8.230 nan 0.000 0.435 112 G N 0.955 109.413 108.800 -0.570 0.000 2.563 112 G HA2 0.773 4.733 3.960 -0.001 0.000 0.302 112 G HA3 0.773 4.733 3.960 -0.001 0.000 0.302 112 G C -1.711 172.652 174.900 -0.894 0.000 1.301 112 G CA -0.296 44.452 45.100 -0.586 0.000 0.965 112 G HN 0.277 nan 8.290 nan 0.000 0.480 113 F N -0.059 119.751 119.950 -0.233 0.000 2.591 113 F HA 0.439 4.966 4.527 -0.001 0.000 0.309 113 F C 0.419 176.183 175.800 -0.060 0.000 1.098 113 F CA -0.923 56.922 58.000 -0.258 0.000 0.937 113 F CB 1.870 40.422 39.000 -0.747 0.000 1.250 113 F HN 0.251 nan 8.300 nan 0.000 0.447 114 L N 1.872 123.206 121.223 0.185 0.000 2.554 114 L HA 0.102 4.442 4.340 -0.001 0.000 0.293 114 L C 1.167 178.151 176.870 0.190 0.000 1.252 114 L CA 0.235 55.173 54.840 0.163 0.000 0.862 114 L CB -0.200 41.941 42.059 0.136 0.000 1.113 114 L HN 0.924 nan 8.230 nan 0.000 0.510 115 H N 2.110 121.267 119.070 0.144 0.000 3.015 115 H HA 0.453 5.008 4.556 -0.001 0.000 0.268 115 H C 0.128 175.516 175.328 0.101 0.000 1.113 115 H CA -0.410 55.715 56.048 0.127 0.000 1.479 115 H CB 0.271 nan 29.762 nan 0.000 1.493 115 H HN 0.615 nan 8.280 nan 0.000 0.486 116 S N 1.547 117.309 115.700 0.104 0.000 2.664 116 S HA 0.725 5.194 4.470 -0.001 0.000 0.304 116 S C 1.077 175.695 174.600 0.031 0.000 1.099 116 S CA -0.165 58.080 58.200 0.075 0.000 1.003 116 S CB 1.796 65.057 63.200 0.102 0.000 1.092 116 S HN 1.178 nan 8.310 nan 0.000 0.525 117 G N 0.150 108.960 108.800 0.018 0.000 2.522 117 G HA2 0.475 4.435 3.960 -0.001 0.000 0.304 117 G HA3 0.475 4.435 3.960 -0.001 0.000 0.304 117 G C 0.121 175.000 174.900 -0.035 0.000 1.210 117 G CA -0.435 44.660 45.100 -0.008 0.000 0.960 117 G HN 0.712 nan 8.290 nan 0.000 0.497 118 T N -2.625 111.896 114.554 -0.054 0.000 3.374 118 T HA 0.603 4.953 4.350 -0.001 0.000 0.267 118 T C 0.627 175.290 174.700 -0.063 0.000 0.996 118 T CA 0.238 62.286 62.100 -0.087 0.000 0.977 118 T CB 0.175 68.966 68.868 -0.128 0.000 1.149 118 T HN 0.887 nan 8.240 nan 0.000 0.517 119 A N 1.651 124.449 122.820 -0.036 0.000 2.483 119 A HA 0.351 4.670 4.320 -0.001 0.000 0.238 119 A C 1.684 179.254 177.584 -0.024 0.000 1.070 119 A CA -0.114 51.909 52.037 -0.024 0.000 0.770 119 A CB 0.265 19.259 19.000 -0.009 0.000 1.008 119 A HN 0.647 nan 8.150 nan 0.000 0.497 120 K N 0.980 121.369 120.400 -0.018 0.000 2.032 120 K HA -0.176 4.143 4.320 -0.001 0.000 0.218 120 K C 0.811 177.410 176.600 -0.002 0.000 1.054 120 K CA 2.292 58.571 56.287 -0.014 0.000 0.941 120 K CB -0.170 32.326 32.500 -0.006 0.000 0.720 120 K HN 0.588 nan 8.250 nan 0.000 0.449 121 S N 0.448 116.152 115.700 0.007 0.000 2.581 121 S HA 0.141 4.610 4.470 -0.001 0.000 0.245 121 S C -0.628 173.986 174.600 0.024 0.000 1.115 121 S CA -0.520 57.692 58.200 0.020 0.000 1.093 121 S CB 0.965 64.179 63.200 0.023 0.000 0.853 121 S HN 0.271 nan 8.310 nan 0.000 0.479 122 V N 3.559 123.484 119.914 0.019 0.000 2.694 122 V HA -0.003 4.116 4.120 -0.001 0.000 0.306 122 V C 1.738 177.858 176.094 0.043 0.000 1.054 122 V CA 1.306 63.621 62.300 0.026 0.000 1.161 122 V CB 0.913 32.747 31.823 0.020 0.000 0.916 122 V HN 0.739 nan 8.190 nan 0.000 0.490 123 T N 2.847 117.429 114.554 0.046 0.000 2.867 123 T HA -0.063 4.287 4.350 -0.001 0.000 0.268 123 T C 0.666 175.413 174.700 0.079 0.000 1.057 123 T CA 0.963 63.097 62.100 0.058 0.000 1.136 123 T CB -0.276 68.621 68.868 0.049 0.000 0.874 123 T HN 0.921 nan 8.240 nan 0.000 0.466 124 C N 0.901 120.250 119.300 0.083 0.000 2.931 124 C HA 0.691 5.150 4.460 -0.001 0.000 0.370 124 C C -1.036 174.024 174.990 0.116 0.000 1.071 124 C CA -0.212 58.873 59.018 0.111 0.000 1.266 124 C CB 1.016 28.827 27.740 0.118 0.000 1.691 124 C HN 0.563 nan 8.230 nan 0.000 0.511 125 T N 4.531 119.174 114.554 0.148 0.000 3.237 125 T HA 0.455 4.804 4.350 -0.001 0.000 0.319 125 T C -1.682 173.139 174.700 0.202 0.000 1.037 125 T CA -0.175 62.008 62.100 0.139 0.000 1.048 125 T CB 0.724 69.626 68.868 0.055 0.000 1.081 125 T HN 0.761 nan 8.240 nan 0.000 0.455 126 Y N 3.978 124.293 120.300 0.025 0.000 2.316 126 Y HA 0.607 5.157 4.550 -0.001 0.000 0.331 126 Y C 0.317 176.204 175.900 -0.022 0.000 1.083 126 Y CA -0.393 57.669 58.100 -0.063 0.000 1.206 126 Y CB 1.343 39.682 38.460 -0.202 0.000 1.195 126 Y HN 0.554 nan 8.280 nan 0.000 0.497 127 S N 8.431 123.728 115.700 -0.671 0.000 2.423 127 S HA 0.332 4.802 4.470 -0.001 0.000 0.317 127 S C -1.903 172.084 174.600 -1.023 0.000 1.065 127 S CA -1.738 56.107 58.200 -0.590 0.000 1.111 127 S CB 0.697 63.784 63.200 -0.188 0.000 0.968 127 S HN 0.637 nan 8.310 nan 0.000 0.474 128 P HA -0.080 nan 4.420 nan 0.000 0.215 128 P C 1.369 178.556 177.300 -0.188 0.000 1.153 128 P CA 1.285 64.199 63.100 -0.310 0.000 0.853 128 P CB 0.091 31.774 31.700 -0.028 0.000 0.788 129 A N -0.882 121.841 122.820 -0.162 0.000 1.933 129 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 129 A C 2.035 179.571 177.584 -0.080 0.000 1.175 129 A CA 1.489 53.472 52.037 -0.091 0.000 0.628 129 A CB -1.488 17.466 19.000 -0.076 0.000 0.814 129 A HN 0.174 nan 8.150 nan 0.000 0.444 130 L N -1.465 119.688 121.223 -0.118 0.000 2.640 130 L HA 0.116 4.456 4.340 -0.001 0.000 0.230 130 L C 0.681 177.509 176.870 -0.071 0.000 1.123 130 L CA 0.082 54.885 54.840 -0.063 0.000 0.900 130 L CB -0.221 41.841 42.059 0.005 0.000 1.146 130 L HN 0.443 nan 8.230 nan 0.000 0.484 131 N N 2.176 120.797 118.700 -0.132 0.000 2.698 131 N HA -0.265 4.474 4.740 -0.001 0.000 0.258 131 N C -0.202 175.321 175.510 0.022 0.000 0.978 131 N CA 0.870 53.911 53.050 -0.016 0.000 0.777 131 N CB -0.638 37.929 38.487 0.134 0.000 0.907 131 N HN 0.431 nan 8.380 nan 0.000 0.543 132 K N 0.651 120.950 120.400 -0.170 0.000 2.482 132 K HA 0.363 4.682 4.320 -0.001 0.000 0.251 132 K C -0.556 175.992 176.600 -0.086 0.000 0.936 132 K CA -0.777 55.452 56.287 -0.097 0.000 0.791 132 K CB 0.923 33.325 32.500 -0.163 0.000 1.213 132 K HN 0.284 nan 8.250 nan 0.000 0.428 133 M N 4.818 124.418 119.600 0.000 0.000 2.264 133 M HA 0.423 4.903 4.480 -0.001 0.000 0.352 133 M C -1.660 174.543 176.300 -0.161 0.000 1.173 133 M CA -0.392 54.939 55.300 0.051 0.000 1.075 133 M CB 0.527 33.184 32.600 0.096 0.000 1.621 133 M HN 0.548 nan 8.290 nan 0.000 0.457 134 F N 4.809 124.743 119.950 -0.027 0.000 2.467 134 F HA 0.607 5.133 4.527 -0.002 0.000 0.336 134 F C -0.112 175.679 175.800 -0.015 0.000 1.123 134 F CA -0.552 57.427 58.000 -0.036 0.000 0.964 134 F CB 1.530 40.508 39.000 -0.036 0.000 1.136 134 F HN 0.824 nan 8.300 nan 0.000 0.447 135 C N 0.952 120.311 119.300 0.099 0.000 3.170 135 C HA 0.648 5.107 4.460 -0.001 0.000 0.319 135 C C -0.958 174.076 174.990 0.072 0.000 1.260 135 C CA -1.153 57.917 59.018 0.087 0.000 1.374 135 C CB 1.218 29.005 27.740 0.078 0.000 1.739 135 C HN 0.839 nan 8.230 nan 0.000 0.479 136 Q N 1.025 120.876 119.800 0.086 0.000 2.306 136 Q HA 0.431 4.771 4.340 -0.001 0.000 0.241 136 Q C -0.158 175.894 176.000 0.088 0.000 0.948 136 Q CA -0.469 55.380 55.803 0.077 0.000 0.886 136 Q CB 1.354 30.133 28.738 0.069 0.000 1.227 136 Q HN 0.774 nan 8.270 nan 0.000 0.457 137 L N 1.731 122.996 121.223 0.070 0.000 2.601 137 L HA -0.094 4.245 4.340 -0.001 0.000 0.277 137 L C 0.529 177.434 176.870 0.058 0.000 1.219 137 L CA 0.971 55.845 54.840 0.056 0.000 0.915 137 L CB 0.039 42.100 42.059 0.003 0.000 1.160 137 L HN 1.047 nan 8.230 nan 0.000 0.494 138 A N 2.588 125.452 122.820 0.074 0.000 3.413 138 A HA -0.193 4.126 4.320 -0.001 0.000 0.268 138 A C 0.459 178.088 177.584 0.076 0.000 1.128 138 A CA 1.231 53.306 52.037 0.064 0.000 1.062 138 A CB -1.609 17.408 19.000 0.029 0.000 1.121 138 A HN 0.622 nan 8.150 nan 0.000 0.895 139 K N 1.041 121.498 120.400 0.095 0.000 2.118 139 K HA 0.496 4.816 4.320 -0.001 0.000 0.264 139 K C 0.338 176.996 176.600 0.095 0.000 1.000 139 K CA -0.069 56.267 56.287 0.081 0.000 0.929 139 K CB 0.257 32.803 32.500 0.077 0.000 1.021 139 K HN 0.340 nan 8.250 nan 0.000 0.463 140 T N 1.443 116.021 114.554 0.039 0.000 2.867 140 T HA 0.040 4.389 4.350 -0.001 0.000 0.297 140 T C 0.022 174.743 174.700 0.036 0.000 0.989 140 T CA 0.083 62.173 62.100 -0.017 0.000 1.159 140 T CB -0.289 68.478 68.868 -0.168 0.000 0.928 140 T HN 0.407 nan 8.240 nan 0.000 0.538 141 C N 7.803 127.178 119.300 0.126 0.000 2.301 141 C HA 0.378 4.837 4.460 -0.001 0.000 0.313 141 C C -2.042 173.084 174.990 0.227 0.000 1.121 141 C CA -1.850 57.305 59.018 0.228 0.000 1.507 141 C CB 0.064 28.074 27.740 0.451 0.000 1.975 141 C HN 0.647 nan 8.230 nan 0.000 0.425 142 P HA 0.299 nan 4.420 nan 0.000 0.276 142 P C -0.731 176.700 177.300 0.217 0.000 1.230 142 P CA 0.310 63.524 63.100 0.190 0.000 0.776 142 P CB 1.206 32.981 31.700 0.124 0.000 0.888 143 V N 4.555 124.591 119.914 0.203 0.000 2.577 143 V HA 0.251 4.370 4.120 -0.001 0.000 0.303 143 V C 0.117 176.217 176.094 0.009 0.000 1.042 143 V CA -0.562 61.789 62.300 0.084 0.000 0.872 143 V CB 1.807 33.834 31.823 0.339 0.000 0.998 143 V HN 0.472 nan 8.190 nan 0.000 0.423 144 Q N 4.320 124.050 119.800 -0.117 0.000 2.241 144 Q HA 0.652 4.991 4.340 -0.001 0.000 0.254 144 Q C -1.145 174.932 176.000 0.129 0.000 0.917 144 Q CA -0.472 55.342 55.803 0.018 0.000 0.919 144 Q CB 2.210 31.062 28.738 0.191 0.000 1.237 144 Q HN 0.593 nan 8.270 nan 0.000 0.434 145 L N 2.353 123.654 121.223 0.131 0.000 2.272 145 L HA 0.464 4.803 4.340 -0.001 0.000 0.289 145 L C -1.070 175.931 176.870 0.218 0.000 1.032 145 L CA -0.614 54.414 54.840 0.314 0.000 0.810 145 L CB 0.542 42.796 42.059 0.325 0.000 1.205 145 L HN 0.512 nan 8.230 nan 0.000 0.422 146 W N 3.846 125.243 121.300 0.162 0.000 2.532 146 W HA 0.634 5.294 4.660 -0.001 0.000 0.321 146 W C -0.573 176.051 176.519 0.176 0.000 1.037 146 W CA -0.771 56.640 57.345 0.110 0.000 1.220 146 W CB 1.944 31.413 29.460 0.016 0.000 1.361 146 W HN 0.190 nan 8.180 nan 0.000 0.468 147 V N -0.377 119.722 119.914 0.308 0.000 2.876 147 V HA 0.507 4.627 4.120 -0.001 0.000 0.312 147 V C 0.081 176.282 176.094 0.178 0.000 1.085 147 V CA -0.812 61.631 62.300 0.239 0.000 0.945 147 V CB 2.492 34.402 31.823 0.145 0.000 1.017 147 V HN 0.505 nan 8.190 nan 0.000 0.428 148 D N 1.752 122.251 120.400 0.165 0.000 2.162 148 D HA 0.081 4.721 4.640 -0.001 0.000 0.203 148 D C 0.676 177.045 176.300 0.116 0.000 0.967 148 D CA 1.462 55.538 54.000 0.127 0.000 0.840 148 D CB 0.387 41.248 40.800 0.102 0.000 0.972 148 D HN 0.753 nan 8.370 nan 0.000 0.482 149 S N -0.625 115.168 115.700 0.154 0.000 2.538 149 S HA 0.402 4.871 4.470 -0.001 0.000 0.288 149 S C -0.363 174.290 174.600 0.088 0.000 1.108 149 S CA -0.888 57.409 58.200 0.162 0.000 0.971 149 S CB 2.362 65.716 63.200 0.255 0.000 1.041 149 S HN -0.165 nan 8.310 nan 0.000 0.483 150 T N 4.732 119.274 114.554 -0.019 0.000 2.870 150 T HA 0.355 4.704 4.350 -0.001 0.000 0.300 150 T C -2.278 172.119 174.700 -0.506 0.000 0.989 150 T CA -0.651 61.350 62.100 -0.165 0.000 1.139 150 T CB -0.000 68.843 68.868 -0.041 0.000 0.920 150 T HN 0.349 nan 8.240 nan 0.000 0.537 151 P HA 0.245 nan 4.420 nan 0.000 0.272 151 P C -2.280 174.720 177.300 -0.501 0.000 1.230 151 P CA -1.435 60.939 63.100 -1.209 0.000 0.788 151 P CB -0.356 30.662 31.700 -1.137 0.000 0.949 152 P HA 0.206 nan 4.420 nan 0.000 0.272 152 P C -2.526 174.723 177.300 -0.084 0.000 1.240 152 P CA -1.513 61.509 63.100 -0.130 0.000 0.791 152 P CB -1.059 30.608 31.700 -0.055 0.000 0.978 153 P HA 0.013 nan 4.420 nan 0.000 0.261 153 P C 1.045 178.331 177.300 -0.022 0.000 1.173 153 P CA 1.675 64.762 63.100 -0.022 0.000 0.760 153 P CB -0.360 31.328 31.700 -0.020 0.000 0.783 154 G N 1.419 110.210 108.800 -0.014 0.000 2.176 154 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.232 154 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.232 154 G C 0.373 175.263 174.900 -0.018 0.000 0.986 154 G CA 0.008 45.100 45.100 -0.015 0.000 0.643 154 G HN 0.607 nan 8.290 nan 0.000 0.522 155 T N 2.418 116.956 114.554 -0.028 0.000 2.934 155 T HA 0.459 4.808 4.350 -0.001 0.000 0.306 155 T C 0.740 175.438 174.700 -0.004 0.000 1.042 155 T CA 0.394 62.461 62.100 -0.055 0.000 1.145 155 T CB 0.691 69.461 68.868 -0.162 0.000 0.982 155 T HN 0.470 nan 8.240 nan 0.000 0.544 156 R N 1.299 121.783 120.500 -0.027 0.000 2.892 156 R HA 0.714 5.054 4.340 -0.001 0.000 0.265 156 R C -1.370 174.916 176.300 -0.023 0.000 1.025 156 R CA -0.964 55.132 56.100 -0.007 0.000 0.982 156 R CB 1.882 32.174 30.300 -0.013 0.000 1.185 156 R HN 0.339 nan 8.270 nan 0.000 0.484 157 V N 1.838 121.756 119.914 0.007 0.000 2.443 157 V HA 0.443 4.562 4.120 -0.001 0.000 0.293 157 V C -0.229 175.904 176.094 0.066 0.000 1.021 157 V CA -0.789 61.526 62.300 0.024 0.000 0.848 157 V CB 1.580 33.447 31.823 0.073 0.000 0.998 157 V HN 0.614 nan 8.190 nan 0.000 0.424 158 R N 3.270 123.816 120.500 0.076 0.000 2.637 158 R HA 0.857 5.197 4.340 -0.001 0.000 0.291 158 R C -0.688 175.676 176.300 0.108 0.000 0.963 158 R CA -0.370 55.778 56.100 0.079 0.000 0.901 158 R CB 1.918 32.246 30.300 0.047 0.000 1.160 158 R HN 0.815 nan 8.270 nan 0.000 0.457 159 A N 4.918 127.786 122.820 0.080 0.000 2.355 159 A HA 0.648 4.968 4.320 -0.001 0.000 0.317 159 A C -1.060 176.504 177.584 -0.034 0.000 1.094 159 A CA -0.773 51.252 52.037 -0.019 0.000 0.764 159 A CB 1.548 20.414 19.000 -0.223 0.000 1.230 159 A HN 0.800 nan 8.150 nan 0.000 0.448 160 M N 2.405 121.968 119.600 -0.062 0.000 2.433 160 M HA 0.671 5.150 4.480 -0.001 0.000 0.290 160 M C -1.076 175.163 176.300 -0.102 0.000 1.173 160 M CA -0.499 54.769 55.300 -0.053 0.000 0.905 160 M CB 2.005 34.590 32.600 -0.026 0.000 1.692 160 M HN 0.934 nan 8.290 nan 0.000 0.462 161 A N 4.937 127.693 122.820 -0.107 0.000 2.306 161 A HA 0.840 5.159 4.320 -0.001 0.000 0.314 161 A C -0.836 176.629 177.584 -0.198 0.000 1.164 161 A CA -0.730 51.215 52.037 -0.153 0.000 0.822 161 A CB 0.449 19.370 19.000 -0.131 0.000 1.130 161 A HN 0.913 nan 8.150 nan 0.000 0.496 162 I N -1.712 118.730 120.570 -0.213 0.000 2.828 162 I HA 0.641 4.810 4.170 -0.001 0.000 0.302 162 I C -1.294 174.677 176.117 -0.244 0.000 1.101 162 I CA -1.131 60.044 61.300 -0.208 0.000 1.031 162 I CB 1.538 39.490 38.000 -0.081 0.000 1.231 162 I HN 0.547 nan 8.210 nan 0.000 0.427 163 Y N 3.045 123.341 120.300 -0.007 0.000 2.511 163 Y HA 0.156 4.705 4.550 -0.001 0.000 0.332 163 Y C 1.495 177.403 175.900 0.014 0.000 1.177 163 Y CA 0.052 58.157 58.100 0.008 0.000 1.422 163 Y CB 0.799 39.290 38.460 0.052 0.000 1.271 163 Y HN 0.669 nan 8.280 nan 0.000 0.550 164 K N 1.751 122.250 120.400 0.165 0.000 2.007 164 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 164 K C -0.117 176.542 176.600 0.099 0.000 1.047 164 K CA 0.806 57.145 56.287 0.087 0.000 0.937 164 K CB 0.016 32.545 32.500 0.049 0.000 0.718 164 K HN 0.753 nan 8.250 nan 0.000 0.438 165 Q N 1.263 121.143 119.800 0.133 0.000 2.263 165 Q HA -0.055 4.285 4.340 -0.001 0.000 0.289 165 Q C 0.803 176.836 176.000 0.054 0.000 1.061 165 Q CA -0.030 55.828 55.803 0.092 0.000 0.927 165 Q CB 1.337 30.155 28.738 0.134 0.000 1.154 165 Q HN 0.218 nan 8.270 nan 0.000 0.378 166 S N 2.564 118.266 115.700 0.004 0.000 2.387 166 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 166 S C 1.678 176.241 174.600 -0.062 0.000 1.035 166 S CA 1.909 60.100 58.200 -0.015 0.000 1.014 166 S CB 0.079 63.266 63.200 -0.020 0.000 0.836 166 S HN 0.779 nan 8.310 nan 0.000 0.466 167 Q N -0.749 118.947 119.800 -0.173 0.000 2.435 167 Q HA -0.051 4.288 4.340 -0.001 0.000 0.207 167 Q C 0.768 176.572 176.000 -0.327 0.000 0.956 167 Q CA 1.093 56.737 55.803 -0.266 0.000 0.917 167 Q CB -0.595 27.935 28.738 -0.347 0.000 0.997 167 Q HN 0.691 nan 8.270 nan 0.000 0.497 168 H N -0.163 118.887 119.070 -0.034 0.000 2.575 168 H HA 0.295 4.851 4.556 -0.001 0.000 0.267 168 H C 1.718 177.091 175.328 0.074 0.000 0.966 168 H CA 0.072 56.079 56.048 -0.068 0.000 1.165 168 H CB 0.258 29.878 29.762 -0.235 0.000 1.433 168 H HN 0.215 nan 8.280 nan 0.000 0.544 169 M N 0.126 119.829 119.600 0.172 0.000 2.202 169 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 169 M C 1.805 178.187 176.300 0.138 0.000 1.063 169 M CA 1.391 56.789 55.300 0.163 0.000 1.097 169 M CB -0.289 32.363 32.600 0.086 0.000 1.382 169 M HN 0.059 nan 8.290 nan 0.000 0.413 170 T N -0.028 114.589 114.554 0.105 0.000 2.929 170 T HA -0.106 4.243 4.350 -0.001 0.000 0.271 170 T C 0.659 175.427 174.700 0.114 0.000 1.085 170 T CA 0.690 62.842 62.100 0.087 0.000 1.125 170 T CB -0.261 68.642 68.868 0.057 0.000 0.874 170 T HN 0.422 nan 8.240 nan 0.000 0.494 171 E N 1.582 121.885 120.200 0.173 0.000 2.259 171 E HA 0.239 4.588 4.350 -0.001 0.000 0.281 171 E C -0.713 176.020 176.600 0.222 0.000 1.027 171 E CA -0.445 56.069 56.400 0.191 0.000 0.838 171 E CB 0.838 30.642 29.700 0.173 0.000 1.066 171 E HN -0.045 nan 8.360 nan 0.000 0.401 172 V N 5.219 125.195 119.914 0.103 0.000 2.493 172 V HA -0.049 4.070 4.120 -0.001 0.000 0.292 172 V C 0.167 176.250 176.094 -0.018 0.000 1.016 172 V CA -0.161 62.126 62.300 -0.021 0.000 1.097 172 V CB 0.796 32.564 31.823 -0.092 0.000 0.947 172 V HN 0.465 nan 8.190 nan 0.000 0.479 173 V N 7.939 127.737 119.914 -0.192 0.000 2.450 173 V HA 0.249 4.368 4.120 -0.001 0.000 0.281 173 V C 0.616 176.629 176.094 -0.135 0.000 1.019 173 V CA 0.074 62.214 62.300 -0.268 0.000 1.062 173 V CB -0.429 31.097 31.823 -0.495 0.000 0.979 173 V HN 1.053 nan 8.190 nan 0.000 0.477 174 R N 4.090 124.591 120.500 0.002 0.000 2.855 174 R HA 0.715 5.055 4.340 -0.001 0.000 0.266 174 R C -0.588 175.789 176.300 0.128 0.000 1.034 174 R CA -1.226 54.934 56.100 0.101 0.000 0.944 174 R CB 1.775 32.156 30.300 0.135 0.000 1.219 174 R HN 0.416 nan 8.270 nan 0.000 0.474 175 R N 0.236 120.825 120.500 0.149 0.000 2.641 175 R HA 0.159 4.498 4.340 -0.001 0.000 0.269 175 R C 0.352 176.737 176.300 0.142 0.000 1.074 175 R CA -0.208 55.978 56.100 0.143 0.000 1.133 175 R CB 0.408 30.787 30.300 0.131 0.000 1.029 175 R HN 0.802 nan 8.270 nan 0.000 0.488 176 C N 1.089 120.490 119.300 0.168 0.000 2.649 176 C HA 0.233 4.692 4.460 -0.001 0.000 0.377 176 C C -1.160 173.896 174.990 0.108 0.000 1.321 176 C CA -1.621 57.478 59.018 0.136 0.000 2.368 176 C CB 0.483 28.312 27.740 0.149 0.000 2.597 176 C HN 0.607 nan 8.230 nan 0.000 0.678 177 P HA -0.171 nan 4.420 nan 0.000 0.216 177 P C 1.422 178.760 177.300 0.063 0.000 1.150 177 P CA 2.216 65.354 63.100 0.063 0.000 0.843 177 P CB -0.297 31.433 31.700 0.051 0.000 0.787 178 H N -0.987 118.057 119.070 -0.044 0.000 2.299 178 H HA -0.116 4.440 4.556 0.001 0.000 0.302 178 H C 1.910 177.193 175.328 -0.075 0.000 1.078 178 H CA 1.924 57.910 56.048 -0.103 0.000 1.323 178 H CB -0.942 28.686 29.762 -0.223 0.000 1.381 178 H HN 0.234 nan 8.280 nan 0.000 0.498 179 H N -0.644 118.304 119.070 -0.203 0.000 2.423 179 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 179 H C 2.185 177.432 175.328 -0.135 0.000 1.075 179 H CA 0.964 56.869 56.048 -0.239 0.000 1.342 179 H CB 0.185 29.914 29.762 -0.056 0.000 1.395 179 H HN 0.585 nan 8.280 nan 0.000 0.530 180 E N 1.348 121.579 120.200 0.050 0.000 2.204 180 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 180 E C 1.441 178.034 176.600 -0.011 0.000 0.990 180 E CA 0.833 57.250 56.400 0.028 0.000 0.821 180 E CB 0.176 29.903 29.700 0.045 0.000 0.750 180 E HN 0.416 nan 8.360 nan 0.000 0.477 181 R N -0.420 120.054 120.500 -0.043 0.000 2.393 181 R HA 0.113 4.452 4.340 -0.001 0.000 0.244 181 R C 1.840 178.098 176.300 -0.070 0.000 0.920 181 R CA 0.412 56.487 56.100 -0.041 0.000 1.076 181 R CB 0.211 30.502 30.300 -0.016 0.000 1.119 181 R HN 0.340 nan 8.270 nan 0.000 0.524 182 C N -1.454 117.775 119.300 -0.119 0.000 2.626 182 C HA 0.297 4.756 4.460 -0.001 0.000 0.266 182 C C 0.987 175.951 174.990 -0.043 0.000 1.317 182 C CA -0.389 58.562 59.018 -0.113 0.000 1.716 182 C CB -0.372 27.248 27.740 -0.201 0.000 1.819 182 C HN 0.412 nan 8.230 nan 0.000 0.578 183 S N 1.159 116.838 115.700 -0.036 0.000 3.228 183 S HA -0.176 4.294 4.470 -0.001 0.000 0.282 183 S C 0.222 174.808 174.600 -0.024 0.000 1.286 183 S CA 1.322 59.507 58.200 -0.026 0.000 1.066 183 S CB -1.692 61.499 63.200 -0.016 0.000 1.277 183 S HN 1.001 nan 8.310 nan 0.000 0.661 184 D N 1.029 121.415 120.400 -0.023 0.000 2.352 184 D HA 0.299 4.939 4.640 -0.001 0.000 0.236 184 D C 0.394 176.675 176.300 -0.033 0.000 1.148 184 D CA 0.305 54.295 54.000 -0.018 0.000 0.844 184 D CB -0.113 40.682 40.800 -0.008 0.000 0.933 184 D HN 0.346 nan 8.370 nan 0.000 0.507 185 S N 0.717 116.388 115.700 -0.048 0.000 2.563 185 S HA -0.015 4.454 4.470 -0.001 0.000 0.284 185 S C 0.839 175.405 174.600 -0.056 0.000 1.331 185 S CA -0.193 57.963 58.200 -0.073 0.000 1.047 185 S CB 0.599 63.745 63.200 -0.091 0.000 0.859 185 S HN 0.359 nan 8.310 nan 0.000 0.514 186 D N 1.684 122.046 120.400 -0.064 0.000 2.328 186 D HA 0.208 4.847 4.640 -0.001 0.000 0.226 186 D C 1.243 177.519 176.300 -0.040 0.000 1.066 186 D CA 0.667 54.645 54.000 -0.037 0.000 0.861 186 D CB -0.568 40.221 40.800 -0.017 0.000 0.912 186 D HN 0.843 nan 8.370 nan 0.000 0.521 187 G N -0.040 108.723 108.800 -0.061 0.000 2.234 187 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.235 187 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.235 187 G C 0.823 175.683 174.900 -0.066 0.000 0.997 187 G CA 0.388 45.457 45.100 -0.053 0.000 0.623 187 G HN 0.414 nan 8.290 nan 0.000 0.514 188 L N -0.188 120.981 121.223 -0.091 0.000 2.663 188 L HA 0.609 4.949 4.340 -0.001 0.000 0.218 188 L C 1.669 178.334 176.870 -0.341 0.000 1.043 188 L CA 0.542 55.331 54.840 -0.084 0.000 0.876 188 L CB -0.022 42.075 42.059 0.062 0.000 1.263 188 L HN 0.376 nan 8.230 nan 0.000 0.486 189 A N 1.626 124.101 122.820 -0.576 0.000 2.409 189 A HA 0.503 4.822 4.320 -0.001 0.000 0.262 189 A C -2.355 174.789 177.584 -0.732 0.000 1.113 189 A CA -1.056 50.212 52.037 -1.282 0.000 0.790 189 A CB -0.384 18.049 19.000 -0.944 0.000 1.046 189 A HN -0.072 nan 8.150 nan 0.000 0.496 190 P HA 0.159 nan 4.420 nan 0.000 0.272 190 P C -1.914 175.245 177.300 -0.236 0.000 1.223 190 P CA -1.259 61.623 63.100 -0.363 0.000 0.784 190 P CB 0.261 31.797 31.700 -0.274 0.000 0.923 191 P HA -0.150 nan 4.420 nan 0.000 0.226 191 P C 1.070 178.362 177.300 -0.013 0.000 1.153 191 P CA 1.252 64.310 63.100 -0.070 0.000 0.777 191 P CB -0.035 31.637 31.700 -0.046 0.000 0.794 192 Q N -0.680 119.126 119.800 0.009 0.000 2.432 192 Q HA -0.075 4.265 4.340 -0.001 0.000 0.205 192 Q C 0.423 176.450 176.000 0.045 0.000 0.945 192 Q CA 0.624 56.452 55.803 0.041 0.000 0.924 192 Q CB -0.935 27.824 28.738 0.035 0.000 1.016 192 Q HN 0.431 nan 8.270 nan 0.000 0.503 193 H N 1.146 120.114 119.070 -0.170 0.000 2.767 193 H HA 0.039 4.594 4.556 -0.001 0.000 0.316 193 H C 0.890 176.239 175.328 0.034 0.000 1.059 193 H CA -0.265 55.737 56.048 -0.076 0.000 1.461 193 H CB 1.762 31.468 29.762 -0.092 0.000 1.475 193 H HN 0.118 nan 8.280 nan 0.000 0.531 194 L N 5.001 126.333 121.223 0.182 0.000 2.072 194 L HA 0.047 4.387 4.340 -0.001 0.000 0.205 194 L C 0.532 177.449 176.870 0.077 0.000 1.079 194 L CA 1.601 56.516 54.840 0.125 0.000 0.752 194 L CB 0.143 42.270 42.059 0.113 0.000 0.906 194 L HN 0.478 nan 8.230 nan 0.000 0.436 195 I N 0.696 121.308 120.570 0.069 0.000 2.359 195 I HA 0.301 4.471 4.170 -0.001 0.000 0.294 195 I C -0.029 176.185 176.117 0.162 0.000 0.987 195 I CA -0.439 60.816 61.300 -0.076 0.000 1.225 195 I CB 1.135 39.011 38.000 -0.206 0.000 1.366 195 I HN 0.107 nan 8.210 nan 0.000 0.466 196 R N 4.209 124.790 120.500 0.135 0.000 2.892 196 R HA 0.778 5.118 4.340 -0.001 0.000 0.265 196 R C -1.331 175.113 176.300 0.241 0.000 1.025 196 R CA -0.995 55.281 56.100 0.293 0.000 0.982 196 R CB 2.658 33.073 30.300 0.192 0.000 1.185 196 R HN 0.287 nan 8.270 nan 0.000 0.484 197 V N 1.874 121.904 119.914 0.193 0.000 2.495 197 V HA 0.193 4.312 4.120 -0.001 0.000 0.298 197 V C -0.218 175.909 176.094 0.055 0.000 1.031 197 V CA -0.672 61.651 62.300 0.038 0.000 0.871 197 V CB 1.587 33.355 31.823 -0.091 0.000 0.988 197 V HN 0.799 nan 8.190 nan 0.000 0.432 198 E N 3.202 123.425 120.200 0.039 0.000 2.242 198 E HA 0.648 4.997 4.350 -0.001 0.000 0.275 198 E C 0.672 177.282 176.600 0.017 0.000 1.002 198 E CA -0.168 56.263 56.400 0.052 0.000 0.841 198 E CB 1.571 31.320 29.700 0.081 0.000 1.109 198 E HN 0.995 nan 8.360 nan 0.000 0.394 199 G N 2.199 111.005 108.800 0.010 0.000 2.160 199 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 199 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 199 G C -0.441 174.426 174.900 -0.055 0.000 1.022 199 G CA 0.217 45.306 45.100 -0.018 0.000 0.741 199 G HN 0.644 nan 8.290 nan 0.000 0.508 200 N N -0.436 118.236 118.700 -0.045 0.000 2.571 200 N HA 0.345 5.084 4.740 -0.001 0.000 0.286 200 N C 0.928 176.414 175.510 -0.039 0.000 1.138 200 N CA -0.671 52.340 53.050 -0.064 0.000 0.859 200 N CB 1.143 39.570 38.487 -0.101 0.000 1.414 200 N HN 0.009 nan 8.380 nan 0.000 0.529 201 L N 2.387 123.589 121.223 -0.036 0.000 2.552 201 L HA 0.171 4.510 4.340 -0.001 0.000 0.227 201 L C 1.602 178.457 176.870 -0.024 0.000 1.146 201 L CA 0.572 55.399 54.840 -0.020 0.000 0.858 201 L CB 0.149 42.195 42.059 -0.021 0.000 0.969 201 L HN 0.314 nan 8.230 nan 0.000 0.451 202 R N -0.840 119.635 120.500 -0.042 0.000 2.359 202 R HA 0.132 4.472 4.340 -0.001 0.000 0.231 202 R C 0.393 176.658 176.300 -0.058 0.000 0.913 202 R CA -0.246 55.827 56.100 -0.045 0.000 1.075 202 R CB 0.315 30.582 30.300 -0.055 0.000 1.087 202 R HN 0.039 nan 8.270 nan 0.000 0.515 203 V N 2.017 121.893 119.914 -0.063 0.000 2.788 203 V HA -0.064 4.056 4.120 -0.001 0.000 0.307 203 V C -0.100 175.925 176.094 -0.115 0.000 1.069 203 V CA 0.635 62.863 62.300 -0.119 0.000 1.173 203 V CB 0.821 32.569 31.823 -0.126 0.000 0.925 203 V HN 0.278 nan 8.190 nan 0.000 0.492 204 E N 4.655 124.733 120.200 -0.205 0.000 2.272 204 E HA 0.423 4.773 4.350 -0.001 0.000 0.269 204 E C -1.890 174.535 176.600 -0.291 0.000 0.877 204 E CA -0.549 55.772 56.400 -0.132 0.000 0.755 204 E CB 2.260 31.927 29.700 -0.055 0.000 1.192 204 E HN 0.705 nan 8.360 nan 0.000 0.422 205 Y N 1.561 121.829 120.300 -0.052 0.000 2.341 205 Y HA 0.400 4.950 4.550 -0.001 0.000 0.337 205 Y C -0.422 175.496 175.900 0.029 0.000 1.014 205 Y CA -0.908 57.147 58.100 -0.075 0.000 1.111 205 Y CB 1.178 39.412 38.460 -0.377 0.000 1.194 205 Y HN 0.329 nan 8.280 nan 0.000 0.462 206 L N 4.264 125.650 121.223 0.273 0.000 2.333 206 L HA 0.495 4.834 4.340 -0.001 0.000 0.280 206 L C -1.113 175.951 176.870 0.324 0.000 1.004 206 L CA -0.405 54.571 54.840 0.227 0.000 0.820 206 L CB 1.399 43.536 42.059 0.131 0.000 1.247 206 L HN 0.560 nan 8.230 nan 0.000 0.416 207 D N 3.826 124.389 120.400 0.271 0.000 2.479 207 D HA 0.114 4.753 4.640 -0.001 0.000 0.247 207 D C -0.765 175.639 176.300 0.175 0.000 1.119 207 D CA -0.286 53.883 54.000 0.282 0.000 0.922 207 D CB 0.550 41.523 40.800 0.288 0.000 1.014 207 D HN 0.581 nan 8.370 nan 0.000 0.510 208 D N 2.365 122.830 120.400 0.108 0.000 2.520 208 D HA -0.081 4.559 4.640 -0.001 0.000 0.243 208 D C 1.131 177.359 176.300 -0.120 0.000 1.160 208 D CA -0.019 53.975 54.000 -0.009 0.000 0.877 208 D CB 0.856 41.629 40.800 -0.045 0.000 1.150 208 D HN 0.254 nan 8.370 nan 0.000 0.494 209 R N 3.415 123.843 120.500 -0.121 0.000 2.236 209 R HA -0.002 4.337 4.340 -0.001 0.000 0.208 209 R C 1.048 177.092 176.300 -0.425 0.000 1.036 209 R CA 0.489 56.492 56.100 -0.162 0.000 1.001 209 R CB -0.177 30.095 30.300 -0.046 0.000 0.896 209 R HN 0.546 nan 8.270 nan 0.000 0.464 210 N N -0.538 117.903 118.700 -0.433 0.000 2.436 210 N HA -0.056 4.684 4.740 -0.001 0.000 0.178 210 N C 1.569 176.656 175.510 -0.704 0.000 1.026 210 N CA 1.606 54.372 53.050 -0.472 0.000 0.880 210 N CB -0.069 38.285 38.487 -0.221 0.000 1.061 210 N HN 0.274 nan 8.380 nan 0.000 0.434 211 T N -2.348 111.869 114.554 -0.562 0.000 3.014 211 T HA 0.138 4.488 4.350 -0.001 0.000 0.250 211 T C 0.511 175.043 174.700 -0.279 0.000 1.060 211 T CA -0.101 61.785 62.100 -0.356 0.000 1.040 211 T CB -0.278 68.508 68.868 -0.138 0.000 0.971 211 T HN 0.090 nan 8.240 nan 0.000 0.497 212 F N 0.411 120.360 119.950 -0.001 0.000 2.935 212 F HA -0.193 4.334 4.527 -0.001 0.000 0.317 212 F C 0.626 176.370 175.800 -0.092 0.000 0.699 212 F CA 0.022 58.014 58.000 -0.013 0.000 1.127 212 F CB -2.103 36.886 39.000 -0.019 0.000 1.491 212 F HN 0.226 nan 8.300 nan 0.000 0.337 213 R N 0.926 121.428 120.500 0.003 0.000 2.594 213 R HA 0.353 4.692 4.340 -0.001 0.000 0.272 213 R C 0.170 176.451 176.300 -0.033 0.000 1.074 213 R CA -0.206 55.840 56.100 -0.091 0.000 1.105 213 R CB 0.339 30.608 30.300 -0.052 0.000 1.008 213 R HN 0.447 nan 8.270 nan 0.000 0.472 214 H N -0.338 118.673 119.070 -0.098 0.000 2.472 214 H HA 0.340 4.895 4.556 -0.001 0.000 0.335 214 H C 0.082 175.378 175.328 -0.053 0.000 1.136 214 H CA -0.606 55.324 56.048 -0.196 0.000 1.264 214 H CB 1.663 31.076 29.762 -0.583 0.000 1.486 214 H HN 0.691 nan 8.280 nan 0.000 0.517 215 S N 1.142 116.973 115.700 0.218 0.000 2.596 215 S HA 0.487 4.957 4.470 -0.001 0.000 0.270 215 S C -1.452 173.259 174.600 0.184 0.000 1.155 215 S CA -0.929 57.365 58.200 0.157 0.000 0.827 215 S CB 1.788 65.037 63.200 0.082 0.000 1.130 215 S HN 0.447 nan 8.310 nan 0.000 0.467 216 V N 0.998 120.945 119.914 0.055 0.000 2.656 216 V HA 0.911 5.031 4.120 -0.001 0.000 0.307 216 V C -1.153 174.885 176.094 -0.093 0.000 1.051 216 V CA -0.499 61.698 62.300 -0.173 0.000 0.893 216 V CB 1.547 33.200 31.823 -0.283 0.000 0.999 216 V HN 1.233 nan 8.190 nan 0.000 0.426 217 V N 7.285 127.101 119.914 -0.164 0.000 2.760 217 V HA 0.862 4.982 4.120 -0.001 0.000 0.309 217 V C -0.900 175.135 176.094 -0.099 0.000 1.077 217 V CA 0.149 62.407 62.300 -0.071 0.000 0.910 217 V CB 2.235 34.034 31.823 -0.040 0.000 1.008 217 V HN 1.307 nan 8.190 nan 0.000 0.424 218 V N 3.875 123.754 119.914 -0.058 0.000 3.001 218 V HA 0.815 4.934 4.120 -0.001 0.000 0.314 218 V C -2.854 173.214 176.094 -0.045 0.000 1.099 218 V CA -2.827 59.429 62.300 -0.073 0.000 0.989 218 V CB 1.790 33.553 31.823 -0.100 0.000 1.040 218 V HN 0.734 nan 8.190 nan 0.000 0.434 219 P HA 0.127 nan 4.420 nan 0.000 0.265 219 P C -1.072 176.209 177.300 -0.032 0.000 1.193 219 P CA 0.290 63.370 63.100 -0.033 0.000 0.765 219 P CB -0.040 31.628 31.700 -0.054 0.000 0.823 220 Y N 3.220 123.452 120.300 -0.114 0.000 2.442 220 Y HA 0.134 4.683 4.550 -0.001 0.000 0.330 220 Y C 0.246 176.069 175.900 -0.128 0.000 1.129 220 Y CA 0.571 58.591 58.100 -0.134 0.000 1.365 220 Y CB 0.447 38.807 38.460 -0.166 0.000 1.233 220 Y HN 0.313 nan 8.280 nan 0.000 0.529 221 E N 8.142 127.780 120.200 -0.937 0.000 2.224 221 E HA 0.305 4.655 4.350 -0.001 0.000 0.265 221 E C -2.613 173.347 176.600 -1.066 0.000 0.878 221 E CA -2.286 53.657 56.400 -0.761 0.000 0.759 221 E CB 1.597 31.047 29.700 -0.416 0.000 1.164 221 E HN 0.527 nan 8.360 nan 0.000 0.414 222 P HA 0.042 nan 4.420 nan 0.000 0.267 222 P C -2.397 174.722 177.300 -0.303 0.000 1.201 222 P CA -0.723 62.163 63.100 -0.356 0.000 0.775 222 P CB -0.266 31.360 31.700 -0.125 0.000 0.854 223 P HA 0.007 nan 4.420 nan 0.000 0.268 223 P C 0.018 177.214 177.300 -0.173 0.000 1.208 223 P CA 0.274 63.244 63.100 -0.217 0.000 0.777 223 P CB 0.300 31.869 31.700 -0.218 0.000 0.875 224 E N 0.457 120.559 120.200 -0.163 0.000 2.428 224 E HA 0.065 4.415 4.350 -0.001 0.000 0.257 224 E C 0.073 176.610 176.600 -0.104 0.000 1.197 224 E CA -0.335 55.989 56.400 -0.126 0.000 0.974 224 E CB 0.022 29.652 29.700 -0.116 0.000 0.976 224 E HN 0.298 nan 8.360 nan 0.000 0.463 225 V N -1.630 118.235 119.914 -0.082 0.000 2.694 225 V HA 0.237 4.357 4.120 -0.001 0.000 0.306 225 V C 1.250 177.306 176.094 -0.063 0.000 1.054 225 V CA 0.290 62.551 62.300 -0.065 0.000 1.161 225 V CB -0.393 31.399 31.823 -0.051 0.000 0.916 225 V HN 0.887 nan 8.190 nan 0.000 0.490 226 G N 2.491 111.258 108.800 -0.056 0.000 2.258 226 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.274 226 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.274 226 G C 0.285 175.146 174.900 -0.066 0.000 1.021 226 G CA 0.655 45.725 45.100 -0.050 0.000 0.798 226 G HN 1.638 nan 8.290 nan 0.000 0.507 227 S N -0.819 114.823 115.700 -0.096 0.000 2.503 227 S HA 0.556 5.026 4.470 -0.001 0.000 0.301 227 S C 1.054 175.541 174.600 -0.188 0.000 1.087 227 S CA 0.268 58.386 58.200 -0.137 0.000 1.042 227 S CB 1.211 64.319 63.200 -0.152 0.000 1.043 227 S HN 0.299 nan 8.310 nan 0.000 0.489 228 D N 1.195 121.429 120.400 -0.277 0.000 2.327 228 D HA 0.131 4.771 4.640 -0.001 0.000 0.205 228 D C 0.940 176.829 176.300 -0.685 0.000 0.989 228 D CA 0.290 54.042 54.000 -0.413 0.000 0.873 228 D CB -0.311 40.217 40.800 -0.453 0.000 0.955 228 D HN 0.557 nan 8.370 nan 0.000 0.515 229 C N -2.010 116.866 119.300 -0.707 0.000 3.291 229 C HA 0.814 5.273 4.460 -0.001 0.000 0.316 229 C C -0.561 174.176 174.990 -0.422 0.000 1.391 229 C CA -0.854 57.695 59.018 -0.782 0.000 1.394 229 C CB 1.504 28.342 27.740 -1.502 0.000 1.744 229 C HN 0.058 nan 8.230 nan 0.000 0.461 230 T N 2.086 116.456 114.554 -0.307 0.000 2.771 230 T HA 0.601 4.950 4.350 -0.001 0.000 0.281 230 T C -0.153 174.449 174.700 -0.164 0.000 0.982 230 T CA 0.060 62.020 62.100 -0.234 0.000 0.978 230 T CB 1.226 69.949 68.868 -0.243 0.000 0.930 230 T HN 0.856 nan 8.240 nan 0.000 0.447 231 T N 4.649 119.101 114.554 -0.171 0.000 2.771 231 T HA 0.494 4.843 4.350 -0.001 0.000 0.281 231 T C -0.068 174.519 174.700 -0.189 0.000 0.982 231 T CA -0.691 61.336 62.100 -0.122 0.000 0.978 231 T CB 0.422 69.245 68.868 -0.075 0.000 0.930 231 T HN 0.307 nan 8.240 nan 0.000 0.447 232 I N 2.793 123.280 120.570 -0.139 0.000 2.392 232 I HA 0.288 4.457 4.170 -0.001 0.000 0.295 232 I C 0.451 176.476 176.117 -0.154 0.000 0.985 232 I CA -0.836 60.295 61.300 -0.281 0.000 1.221 232 I CB 1.028 38.749 38.000 -0.465 0.000 1.366 232 I HN 0.689 nan 8.210 nan 0.000 0.467 233 H N 5.782 124.671 119.070 -0.302 0.000 2.641 233 H HA 0.337 4.893 4.556 -0.001 0.000 0.295 233 H C -1.024 174.187 175.328 -0.195 0.000 1.070 233 H CA -0.464 55.488 56.048 -0.159 0.000 1.257 233 H CB 0.781 30.496 29.762 -0.078 0.000 1.393 233 H HN 0.372 nan 8.280 nan 0.000 0.464 234 Y N 1.796 122.202 120.300 0.176 0.000 2.403 234 Y HA 0.200 4.750 4.550 -0.001 0.000 0.323 234 Y C 0.412 176.349 175.900 0.062 0.000 1.226 234 Y CA -0.524 57.622 58.100 0.075 0.000 1.235 234 Y CB 1.100 39.594 38.460 0.057 0.000 1.248 234 Y HN 0.586 nan 8.280 nan 0.000 0.489 235 N N 0.010 118.800 118.700 0.150 0.000 2.229 235 N HA 0.422 5.162 4.740 -0.001 0.000 0.298 235 N C -2.086 173.405 175.510 -0.031 0.000 1.114 235 N CA -0.859 52.268 53.050 0.128 0.000 0.776 235 N CB 1.758 40.306 38.487 0.101 0.000 1.501 235 N HN 0.378 nan 8.380 nan 0.000 0.474 236 Y N 1.108 121.478 120.300 0.116 0.000 2.341 236 Y HA 0.350 4.899 4.550 -0.001 0.000 0.338 236 Y C 0.515 176.430 175.900 0.025 0.000 0.965 236 Y CA -0.792 57.353 58.100 0.075 0.000 1.108 236 Y CB 1.457 39.956 38.460 0.065 0.000 1.180 236 Y HN 0.423 nan 8.280 nan 0.000 0.458 237 M N 1.574 121.245 119.600 0.118 0.000 2.356 237 M HA 0.243 4.723 4.480 -0.001 0.000 0.262 237 M C -0.685 175.533 176.300 -0.136 0.000 1.097 237 M CA 0.175 55.466 55.300 -0.014 0.000 0.991 237 M CB -0.426 32.164 32.600 -0.017 0.000 1.450 237 M HN 0.502 nan 8.290 nan 0.000 0.495 238 C N 0.706 119.990 119.300 -0.026 0.000 2.898 238 C HA 0.535 4.994 4.460 -0.001 0.000 0.304 238 C C 0.404 175.426 174.990 0.053 0.000 1.237 238 C CA -1.180 57.828 59.018 -0.016 0.000 1.529 238 C CB 2.047 29.865 27.740 0.129 0.000 2.021 238 C HN 0.375 nan 8.230 nan 0.000 0.474 239 N N 0.817 119.569 118.700 0.087 0.000 2.444 239 N HA 0.133 4.872 4.740 -0.001 0.000 0.255 239 N C 1.028 176.583 175.510 0.075 0.000 1.255 239 N CA 0.068 53.165 53.050 0.079 0.000 0.933 239 N CB 0.957 39.504 38.487 0.099 0.000 1.143 239 N HN 0.656 nan 8.380 nan 0.000 0.453 240 S N 0.175 115.899 115.700 0.040 0.000 2.400 240 S HA -0.156 4.313 4.470 -0.001 0.000 0.232 240 S C 1.887 176.518 174.600 0.052 0.000 1.025 240 S CA 1.436 59.658 58.200 0.036 0.000 0.993 240 S CB -0.206 62.993 63.200 -0.002 0.000 0.808 240 S HN 0.756 nan 8.310 nan 0.000 0.478 241 S N 0.053 115.785 115.700 0.054 0.000 2.481 241 S HA -0.000 4.469 4.470 -0.001 0.000 0.231 241 S C 0.819 175.455 174.600 0.060 0.000 0.996 241 S CA -0.045 58.185 58.200 0.050 0.000 0.942 241 S CB -0.956 62.273 63.200 0.048 0.000 0.768 241 S HN 0.425 nan 8.310 nan 0.000 0.520 242 C N 4.990 124.347 119.300 0.095 0.000 2.601 242 C HA 0.232 4.692 4.460 -0.001 0.000 0.405 242 C C 1.145 176.178 174.990 0.072 0.000 1.441 242 C CA -0.737 58.349 59.018 0.114 0.000 1.555 242 C CB -1.626 26.230 27.740 0.192 0.000 2.450 242 C HN 0.728 nan 8.230 nan 0.000 0.614 243 M N 3.808 123.434 119.600 0.043 0.000 2.228 243 M HA 0.466 4.945 4.480 -0.001 0.000 0.351 243 M C 1.056 177.373 176.300 0.028 0.000 1.233 243 M CA 1.155 56.466 55.300 0.019 0.000 1.129 243 M CB 0.163 32.764 32.600 0.001 0.000 1.604 243 M HN 0.911 nan 8.290 nan 0.000 0.457 244 G N 1.730 110.541 108.800 0.018 0.000 2.199 244 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.254 244 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.254 244 G C 0.175 175.106 174.900 0.051 0.000 0.982 244 G CA 0.161 45.277 45.100 0.027 0.000 0.632 244 G HN 1.270 nan 8.290 nan 0.000 0.529 245 G N -0.945 107.898 108.800 0.070 0.000 3.387 245 G HA2 0.544 4.503 3.960 -0.001 0.000 0.194 245 G HA3 0.544 4.503 3.960 -0.001 0.000 0.194 245 G C 1.315 176.290 174.900 0.124 0.000 1.417 245 G CA 0.414 45.580 45.100 0.111 0.000 0.777 245 G HN 0.231 nan 8.290 nan 0.000 0.721 246 M N 0.122 119.821 119.600 0.166 0.000 2.279 246 M HA 0.003 4.482 4.480 -0.001 0.000 0.264 246 M C 1.071 177.401 176.300 0.049 0.000 1.062 246 M CA 1.053 56.487 55.300 0.223 0.000 1.099 246 M CB -0.293 32.435 32.600 0.214 0.000 1.394 246 M HN 0.474 nan 8.290 nan 0.000 0.426 247 N N 1.686 120.400 118.700 0.022 0.000 2.714 247 N HA -0.225 4.514 4.740 -0.001 0.000 0.252 247 N C -0.587 174.893 175.510 -0.051 0.000 1.014 247 N CA 1.015 54.047 53.050 -0.030 0.000 0.735 247 N CB -0.644 37.794 38.487 -0.080 0.000 0.924 247 N HN 0.503 nan 8.380 nan 0.000 0.540 248 R N -3.036 117.457 120.500 -0.011 0.000 3.989 248 R HA -0.251 4.089 4.340 -0.001 0.000 0.377 248 R C -0.587 175.699 176.300 -0.024 0.000 1.158 248 R CA 1.372 57.466 56.100 -0.010 0.000 1.035 248 R CB -1.533 28.761 30.300 -0.010 0.000 1.557 248 R HN 0.481 nan 8.270 nan 0.000 0.551 249 R N 1.180 121.656 120.500 -0.040 0.000 2.229 249 R HA 0.272 4.612 4.340 -0.001 0.000 0.328 249 R C -2.312 174.050 176.300 0.103 0.000 1.009 249 R CA -1.904 54.174 56.100 -0.036 0.000 0.864 249 R CB 0.836 30.953 30.300 -0.305 0.000 1.085 249 R HN -0.143 nan 8.270 nan 0.000 0.453 250 P HA -0.029 nan 4.420 nan 0.000 0.267 250 P C -0.487 176.866 177.300 0.088 0.000 1.200 250 P CA 0.212 63.337 63.100 0.042 0.000 0.772 250 P CB 0.489 32.194 31.700 0.009 0.000 0.855 251 I N -0.912 119.644 120.570 -0.022 0.000 2.957 251 I HA 0.588 4.757 4.170 -0.001 0.000 0.310 251 I C -1.070 174.967 176.117 -0.133 0.000 1.063 251 I CA -1.351 59.896 61.300 -0.089 0.000 1.033 251 I CB 1.780 39.671 38.000 -0.182 0.000 1.230 251 I HN 0.025 nan 8.210 nan 0.000 0.447 252 L N 2.299 123.432 121.223 -0.151 0.000 2.334 252 L HA 0.535 4.875 4.340 -0.001 0.000 0.276 252 L C -0.248 176.452 176.870 -0.284 0.000 1.014 252 L CA -0.595 54.123 54.840 -0.202 0.000 0.815 252 L CB 2.022 44.005 42.059 -0.126 0.000 1.268 252 L HN 0.658 nan 8.230 nan 0.000 0.428 253 T N 3.562 117.805 114.554 -0.517 0.000 2.799 253 T HA 0.547 4.897 4.350 -0.001 0.000 0.286 253 T C -0.054 174.396 174.700 -0.418 0.000 0.973 253 T CA -0.186 61.591 62.100 -0.538 0.000 1.035 253 T CB 0.773 69.169 68.868 -0.786 0.000 0.932 253 T HN 0.259 nan 8.240 nan 0.000 0.469 254 I N 4.503 124.958 120.570 -0.191 0.000 2.330 254 I HA 0.365 4.534 4.170 -0.001 0.000 0.289 254 I C -0.260 175.880 176.117 0.038 0.000 1.001 254 I CA -0.834 60.439 61.300 -0.045 0.000 1.193 254 I CB 1.100 39.093 38.000 -0.010 0.000 1.345 254 I HN 0.352 nan 8.210 nan 0.000 0.461 255 I N 5.804 126.473 120.570 0.165 0.000 2.321 255 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 255 I C 0.405 176.744 176.117 0.368 0.000 0.998 255 I CA -0.210 61.262 61.300 0.287 0.000 1.227 255 I CB 1.298 39.569 38.000 0.451 0.000 1.368 255 I HN 0.554 nan 8.210 nan 0.000 0.466 256 T N 4.699 119.400 114.554 0.245 0.000 2.887 256 T HA 0.730 5.079 4.350 -0.001 0.000 0.288 256 T C -0.379 174.316 174.700 -0.007 0.000 1.021 256 T CA -0.841 61.377 62.100 0.198 0.000 1.000 256 T CB 2.101 71.054 68.868 0.142 0.000 1.034 256 T HN 0.319 nan 8.240 nan 0.000 0.467 257 L N 2.505 123.626 121.223 -0.169 0.000 2.307 257 L HA 0.607 4.946 4.340 -0.001 0.000 0.282 257 L C 0.381 177.199 176.870 -0.088 0.000 1.051 257 L CA -0.633 54.040 54.840 -0.278 0.000 0.804 257 L CB 1.091 42.834 42.059 -0.528 0.000 1.197 257 L HN 0.875 nan 8.230 nan 0.000 0.431 258 E N 0.684 120.839 120.200 -0.074 0.000 2.367 258 E HA 0.406 4.756 4.350 -0.001 0.000 0.273 258 E C -1.677 174.904 176.600 -0.031 0.000 0.903 258 E CA -1.073 55.316 56.400 -0.018 0.000 0.764 258 E CB 1.968 31.670 29.700 0.004 0.000 1.252 258 E HN 0.538 nan 8.360 nan 0.000 0.446 259 D N 0.678 121.076 120.400 -0.003 0.000 2.414 259 D HA -0.006 4.633 4.640 -0.001 0.000 0.251 259 D C 1.020 177.315 176.300 -0.007 0.000 1.252 259 D CA -0.026 53.970 54.000 -0.007 0.000 0.999 259 D CB 0.738 41.546 40.800 0.014 0.000 1.093 259 D HN 0.429 nan 8.370 nan 0.000 0.515 260 S N -1.117 114.579 115.700 -0.007 0.000 2.442 260 S HA -0.201 4.268 4.470 -0.001 0.000 0.236 260 S C 1.618 176.216 174.600 -0.003 0.000 1.007 260 S CA 0.937 59.133 58.200 -0.007 0.000 0.965 260 S CB -0.811 62.384 63.200 -0.008 0.000 0.773 260 S HN 0.609 nan 8.310 nan 0.000 0.504 261 S N 0.062 115.762 115.700 0.001 0.000 2.597 261 S HA 0.502 4.971 4.470 -0.001 0.000 0.224 261 S C 1.361 175.964 174.600 0.005 0.000 0.955 261 S CA 0.360 58.562 58.200 0.003 0.000 0.933 261 S CB -0.398 62.805 63.200 0.004 0.000 0.788 261 S HN 1.405 nan 8.310 nan 0.000 0.488 262 G N 1.646 110.450 108.800 0.006 0.000 2.159 262 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.256 262 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.256 262 G C -0.245 174.664 174.900 0.016 0.000 0.977 262 G CA -0.111 44.994 45.100 0.009 0.000 0.652 262 G HN 0.578 nan 8.290 nan 0.000 0.531 263 N N 0.231 118.943 118.700 0.020 0.000 2.513 263 N HA 0.347 5.087 4.740 -0.001 0.000 0.268 263 N C 0.333 175.876 175.510 0.054 0.000 1.180 263 N CA -0.300 52.769 53.050 0.032 0.000 0.948 263 N CB 1.709 40.215 38.487 0.032 0.000 1.083 263 N HN 0.363 nan 8.380 nan 0.000 0.455 264 L N 2.502 123.770 121.223 0.075 0.000 2.410 264 L HA 0.076 4.415 4.340 -0.001 0.000 0.273 264 L C 0.717 177.718 176.870 0.218 0.000 1.144 264 L CA 0.401 55.321 54.840 0.134 0.000 0.863 264 L CB 0.238 42.378 42.059 0.135 0.000 1.140 264 L HN 0.542 nan 8.230 nan 0.000 0.463 265 L N 4.763 126.098 121.223 0.187 0.000 2.609 265 L HA 0.538 4.878 4.340 -0.001 0.000 0.230 265 L C 0.856 177.740 176.870 0.023 0.000 1.087 265 L CA 0.237 55.169 54.840 0.153 0.000 0.874 265 L CB -0.031 42.099 42.059 0.117 0.000 1.114 265 L HN 0.811 nan 8.230 nan 0.000 0.488 266 G N 0.264 109.141 108.800 0.128 0.000 2.519 266 G HA2 0.495 4.455 3.960 -0.001 0.000 0.292 266 G HA3 0.495 4.455 3.960 -0.001 0.000 0.292 266 G C -1.965 173.212 174.900 0.462 0.000 1.507 266 G CA -0.584 44.599 45.100 0.138 0.000 0.806 266 G HN -0.071 nan 8.290 nan 0.000 0.523 267 R N 0.612 121.425 120.500 0.522 0.000 2.561 267 R HA 0.560 4.900 4.340 -0.001 0.000 0.266 267 R C -1.641 174.797 176.300 0.230 0.000 1.091 267 R CA -0.731 55.625 56.100 0.427 0.000 0.927 267 R CB 1.640 32.136 30.300 0.326 0.000 1.240 267 R HN 0.606 nan 8.270 nan 0.000 0.449 268 N N 0.106 118.911 118.700 0.175 0.000 2.972 268 N HA 0.494 5.233 4.740 -0.001 0.000 0.262 268 N C -1.683 173.915 175.510 0.146 0.000 1.478 268 N CA -0.441 52.640 53.050 0.052 0.000 0.841 268 N CB 2.255 40.638 38.487 -0.173 0.000 1.512 268 N HN 0.728 nan 8.380 nan 0.000 0.548 269 S N -0.844 114.963 115.700 0.178 0.000 2.611 269 S HA 0.834 5.304 4.470 -0.001 0.000 0.268 269 S C -1.656 173.130 174.600 0.309 0.000 1.156 269 S CA -0.945 57.351 58.200 0.159 0.000 0.817 269 S CB 1.483 64.708 63.200 0.041 0.000 1.122 269 S HN 0.540 nan 8.310 nan 0.000 0.466 270 F N -1.392 118.621 119.950 0.104 0.000 2.678 270 F HA 0.757 5.283 4.527 -0.001 0.000 0.308 270 F C -0.826 174.978 175.800 0.008 0.000 1.118 270 F CA -0.947 57.102 58.000 0.080 0.000 0.959 270 F CB 1.051 40.117 39.000 0.109 0.000 1.305 270 F HN 0.812 nan 8.300 nan 0.000 0.443 271 E N 1.414 121.674 120.200 0.101 0.000 2.343 271 E HA 0.630 4.979 4.350 -0.001 0.000 0.269 271 E C -1.498 175.057 176.600 -0.074 0.000 1.047 271 E CA -0.747 55.616 56.400 -0.061 0.000 0.874 271 E CB 1.701 31.356 29.700 -0.075 0.000 1.033 271 E HN 0.607 nan 8.360 nan 0.000 0.409 272 V N 4.345 124.134 119.914 -0.209 0.000 2.638 272 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 272 V C -0.346 175.539 176.094 -0.348 0.000 1.052 272 V CA -0.798 61.325 62.300 -0.296 0.000 0.885 272 V CB 1.685 33.256 31.823 -0.420 0.000 0.999 272 V HN 0.633 nan 8.190 nan 0.000 0.424 273 R N 3.543 123.765 120.500 -0.463 0.000 2.288 273 R HA 0.681 5.020 4.340 -0.001 0.000 0.326 273 R C -1.499 174.663 176.300 -0.231 0.000 0.959 273 R CA -0.372 55.518 56.100 -0.349 0.000 0.834 273 R CB 1.613 31.653 30.300 -0.434 0.000 1.157 273 R HN 0.571 nan 8.270 nan 0.000 0.470 274 V N 5.432 125.254 119.914 -0.154 0.000 2.432 274 V HA 0.391 4.510 4.120 -0.001 0.000 0.275 274 V C 0.232 176.326 176.094 0.000 0.000 1.043 274 V CA -0.436 61.820 62.300 -0.074 0.000 0.925 274 V CB 0.513 32.311 31.823 -0.042 0.000 0.985 274 V HN 1.024 nan 8.190 nan 0.000 0.466 275 C N 2.499 121.821 119.300 0.037 0.000 3.312 275 C HA 0.824 5.283 4.460 -0.001 0.000 0.332 275 C C 1.121 176.153 174.990 0.069 0.000 1.340 275 C CA -0.214 58.840 59.018 0.061 0.000 1.265 275 C CB 1.269 29.059 27.740 0.083 0.000 1.563 275 C HN 0.927 nan 8.230 nan 0.000 0.471 276 A N -0.687 122.172 122.820 0.065 0.000 2.016 276 A HA 0.238 4.557 4.320 -0.001 0.000 0.217 276 A C 0.921 178.537 177.584 0.054 0.000 1.162 276 A CA 1.420 53.492 52.037 0.058 0.000 0.662 276 A CB -0.482 18.549 19.000 0.053 0.000 0.812 276 A HN 1.199 nan 8.150 nan 0.000 0.450 277 C N -0.353 118.982 119.300 0.057 0.000 3.169 277 C HA 0.391 4.850 4.460 -0.001 0.000 0.232 277 C C -1.767 173.255 174.990 0.053 0.000 1.316 277 C CA -0.914 58.131 59.018 0.044 0.000 1.545 277 C CB 0.302 28.059 27.740 0.028 0.000 1.785 277 C HN 0.340 nan 8.230 nan 0.000 0.454 278 P HA -0.119 nan 4.420 nan 0.000 0.216 278 P C 1.716 178.986 177.300 -0.050 0.000 1.150 278 P CA 1.875 65.043 63.100 0.113 0.000 0.843 278 P CB 0.243 32.025 31.700 0.136 0.000 0.787 279 G N -0.346 108.416 108.800 -0.063 0.000 2.404 279 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.214 279 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.214 279 G C 1.678 176.487 174.900 -0.150 0.000 1.189 279 G CA 0.684 45.709 45.100 -0.126 0.000 0.789 279 G HN 0.158 nan 8.290 nan 0.000 0.533 280 R N 0.371 120.820 120.500 -0.085 0.000 2.136 280 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 280 R C 2.065 178.303 176.300 -0.103 0.000 1.131 280 R CA 2.385 58.442 56.100 -0.071 0.000 0.937 280 R CB -0.401 29.883 30.300 -0.027 0.000 0.863 280 R HN 0.240 nan 8.270 nan 0.000 0.435 281 D N -0.785 119.562 120.400 -0.088 0.000 2.183 281 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 281 D C 1.909 178.041 176.300 -0.279 0.000 0.969 281 D CA 0.819 54.797 54.000 -0.037 0.000 0.842 281 D CB -0.260 40.642 40.800 0.171 0.000 0.957 281 D HN 0.289 nan 8.370 nan 0.000 0.484 282 R N 0.799 120.807 120.500 -0.820 0.000 2.080 282 R HA -0.100 4.240 4.340 -0.001 0.000 0.236 282 R C 2.236 178.218 176.300 -0.530 0.000 1.137 282 R CA 1.212 56.521 56.100 -1.317 0.000 0.943 282 R CB 0.105 29.724 30.300 -1.135 0.000 0.846 282 R HN 0.063 nan 8.270 nan 0.000 0.431 283 R N -0.573 119.731 120.500 -0.328 0.000 2.082 283 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 283 R C 2.338 178.564 176.300 -0.123 0.000 1.136 283 R CA 2.232 58.222 56.100 -0.183 0.000 0.935 283 R CB -0.699 29.522 30.300 -0.132 0.000 0.842 283 R HN 0.332 nan 8.270 nan 0.000 0.430 284 T N 0.701 115.196 114.554 -0.097 0.000 2.624 284 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 284 T C 1.708 176.392 174.700 -0.027 0.000 1.041 284 T CA 1.885 63.958 62.100 -0.045 0.000 1.159 284 T CB -0.245 68.612 68.868 -0.018 0.000 0.863 284 T HN 0.402 nan 8.240 nan 0.000 0.434 285 E N 0.358 120.547 120.200 -0.019 0.000 2.152 285 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 285 E C 2.240 178.842 176.600 0.003 0.000 0.983 285 E CA 0.787 57.211 56.400 0.040 0.000 0.818 285 E CB 0.058 29.866 29.700 0.180 0.000 0.758 285 E HN 0.562 nan 8.360 nan 0.000 0.467 286 E N 0.073 120.241 120.200 -0.053 0.000 2.152 286 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 286 E C 1.823 178.397 176.600 -0.044 0.000 0.983 286 E CA 0.751 57.116 56.400 -0.058 0.000 0.818 286 E CB 0.116 29.756 29.700 -0.101 0.000 0.758 286 E HN 0.312 nan 8.360 nan 0.000 0.467 287 E N 0.754 120.928 120.200 -0.043 0.000 2.047 287 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 287 E C 1.594 178.183 176.600 -0.018 0.000 0.987 287 E CA 1.004 57.386 56.400 -0.031 0.000 0.799 287 E CB -0.141 29.541 29.700 -0.030 0.000 0.752 287 E HN 0.286 nan 8.360 nan 0.000 0.449 288 N N 0.674 119.367 118.700 -0.011 0.000 2.453 288 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 288 N C 1.676 177.184 175.510 -0.002 0.000 1.041 288 N CA -0.007 53.042 53.050 -0.003 0.000 0.900 288 N CB 0.025 38.515 38.487 0.006 0.000 0.961 288 N HN 0.016 nan 8.380 nan 0.000 0.443 289 L N 1.493 122.713 121.223 -0.006 0.000 2.131 289 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 289 L C 1.638 178.503 176.870 -0.009 0.000 1.092 289 L CA 1.499 56.334 54.840 -0.007 0.000 0.759 289 L CB -0.567 41.484 42.059 -0.013 0.000 0.903 289 L HN 0.097 nan 8.230 nan 0.000 0.435 290 R N 0.028 120.520 120.500 -0.012 0.000 3.956 290 R HA 0.680 5.019 4.340 -0.001 0.000 0.237 290 R C 0.148 176.443 176.300 -0.008 0.000 1.552 290 R CA 0.561 56.655 56.100 -0.011 0.000 1.529 290 R CB -1.292 29.000 30.300 -0.014 0.000 1.376 290 R HN 0.464 nan 8.270 nan 0.000 0.733 291 K N 0.000 120.397 120.400 -0.006 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 291 K CB 0.000 nan 32.500 nan 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543