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 2j1x_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPCEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENLR 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 0.000 174.608 174.600 0.013 0.000 1.055 96 S CA 0.000 58.206 58.200 0.010 0.000 1.107 96 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 97 V N 1.670 121.588 119.914 0.006 0.000 2.623 97 V HA 0.601 4.721 4.120 0.000 0.000 0.304 97 V C -2.588 173.505 176.094 -0.002 0.000 1.054 97 V CA -1.370 60.934 62.300 0.007 0.000 0.882 97 V CB 1.395 33.226 31.823 0.014 0.000 1.002 97 V HN 0.932 nan 8.190 nan 0.000 0.424 98 P HA 0.219 nan 4.420 nan 0.000 0.271 98 P C -0.118 177.180 177.300 -0.004 0.000 1.216 98 P CA 0.172 63.266 63.100 -0.011 0.000 0.776 98 P CB 0.597 32.285 31.700 -0.020 0.000 0.881 99 S N 1.311 117.010 115.700 -0.001 0.000 2.572 99 S HA 0.055 4.526 4.470 0.000 0.000 0.279 99 S C 0.655 175.265 174.600 0.017 0.000 1.341 99 S CA -0.261 57.942 58.200 0.005 0.000 1.043 99 S CB 0.174 63.374 63.200 0.000 0.000 0.887 99 S HN 0.581 nan 8.310 nan 0.000 0.516 100 Q N 1.521 121.336 119.800 0.024 0.000 2.135 100 Q HA 0.351 4.691 4.340 0.000 0.000 0.222 100 Q C -0.369 175.667 176.000 0.060 0.000 0.808 100 Q CA -0.652 55.173 55.803 0.036 0.000 1.049 100 Q CB 0.055 28.806 28.738 0.022 0.000 1.168 100 Q HN 0.393 nan 8.270 nan 0.000 0.483 101 K N 1.973 122.409 120.400 0.060 0.000 2.383 101 K HA 0.126 4.446 4.320 0.000 0.000 0.286 101 K C -0.668 176.010 176.600 0.131 0.000 1.051 101 K CA 0.217 56.550 56.287 0.076 0.000 0.974 101 K CB 0.765 33.292 32.500 0.045 0.000 0.968 101 K HN 0.041 nan 8.250 nan 0.000 0.475 102 T N 5.090 119.728 114.554 0.141 0.000 2.902 102 T HA 0.042 4.392 4.350 0.000 0.000 0.301 102 T C -1.051 173.802 174.700 0.256 0.000 1.012 102 T CA 0.452 62.662 62.100 0.182 0.000 1.151 102 T CB -0.113 68.840 68.868 0.142 0.000 0.946 102 T HN 0.471 nan 8.240 nan 0.000 0.542 103 Y N 2.483 122.856 120.300 0.122 0.000 2.301 103 Y HA 0.259 4.809 4.550 0.000 0.000 0.325 103 Y C 0.733 176.734 175.900 0.168 0.000 1.103 103 Y CA -0.986 57.184 58.100 0.116 0.000 1.182 103 Y CB 0.926 39.444 38.460 0.096 0.000 1.139 103 Y HN 0.649 nan 8.280 nan 0.000 0.443 104 Q N 4.117 123.852 119.800 -0.108 0.000 2.172 104 Q HA 0.181 4.521 4.340 0.000 0.000 0.200 104 Q C 1.103 176.880 176.000 -0.372 0.000 0.964 104 Q CA 1.044 56.773 55.803 -0.123 0.000 0.855 104 Q CB 0.110 28.822 28.738 -0.044 0.000 0.918 104 Q HN 1.062 nan 8.270 nan 0.000 0.444 105 G N 0.323 108.562 108.800 -0.936 0.000 2.752 105 G HA2 -0.300 3.661 3.960 0.000 0.000 0.234 105 G HA3 -0.300 3.661 3.960 0.000 0.000 0.234 105 G C 0.428 175.133 174.900 -0.325 0.000 1.367 105 G CA -0.051 44.520 45.100 -0.882 0.000 0.879 105 G HN 0.252 nan 8.290 nan 0.000 0.563 106 S N -0.702 114.829 115.700 -0.282 0.000 2.442 106 S HA -0.045 4.425 4.470 0.000 0.000 0.236 106 S C 1.551 175.833 174.600 -0.530 0.000 1.007 106 S CA 2.243 60.202 58.200 -0.401 0.000 0.965 106 S CB -0.203 62.673 63.200 -0.540 0.000 0.773 106 S HN 0.510 nan 8.310 nan 0.000 0.504 107 Y N 0.574 120.855 120.300 -0.032 0.000 2.458 107 Y HA 0.372 4.922 4.550 0.000 0.000 0.256 107 Y C 1.584 177.511 175.900 0.045 0.000 1.159 107 Y CA -0.385 57.722 58.100 0.012 0.000 1.261 107 Y CB -0.224 38.247 38.460 0.018 0.000 1.119 107 Y HN 0.234 nan 8.280 nan 0.000 0.524 108 G N 1.183 110.037 108.800 0.089 0.000 2.314 108 G HA2 -0.346 3.614 3.960 0.000 0.000 0.292 108 G HA3 -0.346 3.614 3.960 0.000 0.000 0.292 108 G C -0.198 174.797 174.900 0.158 0.000 1.059 108 G CA -0.172 44.977 45.100 0.081 0.000 0.982 108 G HN 0.322 nan 8.290 nan 0.000 0.505 109 F N 2.355 122.319 119.950 0.024 0.000 2.456 109 F HA 0.690 5.217 4.527 0.000 0.000 0.358 109 F C 0.756 176.588 175.800 0.053 0.000 1.095 109 F CA -0.626 57.404 58.000 0.049 0.000 1.216 109 F CB 0.617 39.636 39.000 0.031 0.000 1.125 109 F HN 0.585 nan 8.300 nan 0.000 0.549 110 R N 6.287 126.397 120.500 -0.651 0.000 2.692 110 R HA 0.458 4.798 4.340 0.000 0.000 0.269 110 R C -2.203 173.786 176.300 -0.518 0.000 1.030 110 R CA -0.875 54.909 56.100 -0.527 0.000 0.882 110 R CB 0.651 30.841 30.300 -0.183 0.000 1.250 110 R HN 0.745 nan 8.270 nan 0.000 0.465 111 L N 0.201 121.211 121.223 -0.355 0.000 2.431 111 L HA 0.802 5.142 4.340 0.000 0.000 0.260 111 L C 0.769 177.510 176.870 -0.216 0.000 1.098 111 L CA -0.667 53.983 54.840 -0.317 0.000 0.800 111 L CB 1.466 43.329 42.059 -0.327 0.000 1.210 111 L HN 0.934 nan 8.230 nan 0.000 0.465 112 G N 0.176 108.749 108.800 -0.379 0.000 2.667 112 G HA2 0.699 4.659 3.960 0.000 0.000 0.298 112 G HA3 0.699 4.659 3.960 0.000 0.000 0.298 112 G C -1.729 172.716 174.900 -0.758 0.000 1.377 112 G CA -0.300 44.652 45.100 -0.247 0.000 0.964 112 G HN 0.245 nan 8.290 nan 0.000 0.493 113 F N 0.042 119.813 119.950 -0.299 0.000 2.576 113 F HA 0.556 5.083 4.527 0.000 0.000 0.313 113 F C 0.547 176.167 175.800 -0.299 0.000 1.078 113 F CA -0.875 56.901 58.000 -0.373 0.000 0.921 113 F CB 2.021 40.595 39.000 -0.710 0.000 1.232 113 F HN 0.202 nan 8.300 nan 0.000 0.459 114 L N 2.159 123.365 121.223 -0.029 0.000 2.476 114 L HA 0.215 4.555 4.340 0.000 0.000 0.255 114 L C 0.010 176.775 176.870 -0.175 0.000 1.218 114 L CA -0.491 54.312 54.840 -0.062 0.000 0.819 114 L CB 0.251 42.337 42.059 0.045 0.000 1.119 114 L HN 0.521 nan 8.230 nan 0.000 0.485 115 H N 0.555 119.704 119.070 0.132 0.000 2.680 115 H HA 0.186 4.742 4.556 0.000 0.000 0.260 115 H C 0.110 175.493 175.328 0.092 0.000 1.328 115 H CA -0.228 55.890 56.048 0.117 0.000 1.269 115 H CB 1.073 30.888 29.762 0.089 0.000 1.446 115 H HN 0.556 nan 8.280 nan 0.000 0.527 116 S N 1.476 117.269 115.700 0.154 0.000 2.528 116 S HA 0.179 4.649 4.470 0.000 0.000 0.219 116 S C 1.346 176.000 174.600 0.090 0.000 0.985 116 S CA 0.318 58.588 58.200 0.116 0.000 0.914 116 S CB 0.523 63.787 63.200 0.107 0.000 0.776 116 S HN 1.003 nan 8.310 nan 0.000 0.526 117 G N 1.497 110.350 108.800 0.087 0.000 2.760 117 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 117 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 117 G C 0.142 175.050 174.900 0.013 0.000 1.359 117 G CA -0.121 45.008 45.100 0.048 0.000 0.861 117 G HN 0.637 nan 8.290 nan 0.000 0.541 118 T N -2.326 112.220 114.554 -0.012 0.000 3.296 118 T HA 0.736 5.086 4.350 0.000 0.000 0.285 118 T C 0.920 175.600 174.700 -0.033 0.000 1.014 118 T CA 1.295 63.367 62.100 -0.046 0.000 0.920 118 T CB 0.385 69.202 68.868 -0.085 0.000 1.143 118 T HN 2.241 nan 8.240 nan 0.000 0.522 119 A N 2.439 125.253 122.820 -0.009 0.000 2.520 119 A HA 0.330 4.650 4.320 0.000 0.000 0.235 119 A C 1.672 179.254 177.584 -0.003 0.000 1.065 119 A CA -0.057 51.979 52.037 -0.003 0.000 0.764 119 A CB 0.298 19.304 19.000 0.010 0.000 1.002 119 A HN 0.702 nan 8.150 nan 0.000 0.502 120 K N 0.748 121.146 120.400 -0.003 0.000 2.281 120 K HA -0.148 4.172 4.320 0.000 0.000 0.203 120 K C 1.256 177.866 176.600 0.016 0.000 1.046 120 K CA 1.933 58.221 56.287 0.002 0.000 0.938 120 K CB -0.259 32.243 32.500 0.002 0.000 0.737 120 K HN 0.655 nan 8.250 nan 0.000 0.458 121 S N 0.394 116.107 115.700 0.021 0.000 2.575 121 S HA 0.083 4.553 4.470 0.000 0.000 0.215 121 S C 0.735 175.360 174.600 0.041 0.000 0.966 121 S CA -0.559 57.660 58.200 0.032 0.000 0.911 121 S CB 0.036 63.254 63.200 0.030 0.000 0.780 121 S HN 0.155 nan 8.310 nan 0.000 0.514 122 V N 3.694 123.631 119.914 0.039 0.000 2.763 122 V HA 0.169 4.290 4.120 0.000 0.000 0.306 122 V C 1.715 177.852 176.094 0.070 0.000 1.059 122 V CA 1.188 63.520 62.300 0.052 0.000 1.138 122 V CB 1.155 33.005 31.823 0.044 0.000 0.940 122 V HN 0.722 nan 8.190 nan 0.000 0.489 123 T N 1.818 116.422 114.554 0.084 0.000 3.037 123 T HA 0.158 4.508 4.350 0.000 0.000 0.251 123 T C 0.376 175.152 174.700 0.127 0.000 1.079 123 T CA 0.424 62.586 62.100 0.102 0.000 1.067 123 T CB -0.039 68.886 68.868 0.095 0.000 0.948 123 T HN 0.696 nan 8.240 nan 0.000 0.496 124 C N 1.316 120.695 119.300 0.131 0.000 2.871 124 C HA 0.736 5.196 4.460 0.000 0.000 0.378 124 C C -1.014 174.070 174.990 0.156 0.000 1.052 124 C CA -0.141 58.974 59.018 0.162 0.000 1.250 124 C CB 0.792 28.638 27.740 0.176 0.000 1.689 124 C HN 0.519 nan 8.230 nan 0.000 0.506 125 T N 4.157 118.821 114.554 0.183 0.000 3.041 125 T HA 0.569 4.919 4.350 0.000 0.000 0.321 125 T C -1.966 172.864 174.700 0.218 0.000 1.184 125 T CA -0.192 62.005 62.100 0.162 0.000 1.050 125 T CB 1.255 70.168 68.868 0.076 0.000 1.159 125 T HN 0.763 nan 8.240 nan 0.000 0.469 126 Y N 3.196 123.507 120.300 0.018 0.000 2.352 126 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 126 Y C -0.111 175.763 175.900 -0.042 0.000 0.992 126 Y CA -0.720 57.318 58.100 -0.104 0.000 1.100 126 Y CB 1.807 40.062 38.460 -0.341 0.000 1.192 126 Y HN 0.542 nan 8.280 nan 0.000 0.458 127 S N 8.080 123.281 115.700 -0.831 0.000 2.461 127 S HA 0.382 4.852 4.470 0.000 0.000 0.322 127 S C -2.162 171.888 174.600 -0.917 0.000 1.063 127 S CA -1.704 56.146 58.200 -0.583 0.000 1.120 127 S CB 0.952 64.055 63.200 -0.161 0.000 0.968 127 S HN 0.640 nan 8.310 nan 0.000 0.467 128 P HA 0.010 nan 4.420 nan 0.000 0.217 128 P C 1.367 178.595 177.300 -0.121 0.000 1.150 128 P CA 1.015 63.994 63.100 -0.202 0.000 0.832 128 P CB 0.099 31.842 31.700 0.071 0.000 0.787 129 A N -0.770 121.986 122.820 -0.107 0.000 1.972 129 A HA -0.122 4.198 4.320 0.000 0.000 0.219 129 A C 1.949 179.502 177.584 -0.051 0.000 1.169 129 A CA 1.462 53.468 52.037 -0.053 0.000 0.635 129 A CB -1.440 17.537 19.000 -0.039 0.000 0.810 129 A HN 0.173 nan 8.150 nan 0.000 0.446 130 L N -1.232 119.936 121.223 -0.091 0.000 2.640 130 L HA 0.175 4.515 4.340 0.000 0.000 0.230 130 L C 0.787 177.610 176.870 -0.078 0.000 1.123 130 L CA 0.159 54.966 54.840 -0.055 0.000 0.900 130 L CB -0.328 41.728 42.059 -0.006 0.000 1.146 130 L HN 0.621 nan 8.230 nan 0.000 0.484 131 N N 2.000 120.617 118.700 -0.138 0.000 2.705 131 N HA -0.245 4.495 4.740 0.000 0.000 0.255 131 N C -0.126 175.367 175.510 -0.028 0.000 1.008 131 N CA 0.455 53.490 53.050 -0.025 0.000 0.742 131 N CB -0.285 38.270 38.487 0.114 0.000 0.906 131 N HN 0.361 nan 8.380 nan 0.000 0.541 132 K N 1.384 121.622 120.400 -0.270 0.000 2.482 132 K HA 0.407 4.727 4.320 0.000 0.000 0.251 132 K C -1.276 175.171 176.600 -0.255 0.000 0.936 132 K CA -0.793 55.365 56.287 -0.215 0.000 0.791 132 K CB 1.185 33.507 32.500 -0.297 0.000 1.213 132 K HN 0.161 nan 8.250 nan 0.000 0.428 133 L N 4.747 125.904 121.223 -0.109 0.000 2.289 133 L HA 0.546 4.886 4.340 0.000 0.000 0.285 133 L C -1.643 175.118 176.870 -0.182 0.000 1.049 133 L CA 0.031 54.867 54.840 -0.007 0.000 0.804 133 L CB 0.525 42.635 42.059 0.084 0.000 1.195 133 L HN 0.509 nan 8.230 nan 0.000 0.428 134 F N 4.569 124.514 119.950 -0.009 0.000 2.467 134 F HA 0.634 5.161 4.527 0.000 0.000 0.336 134 F C 0.209 176.026 175.800 0.027 0.000 1.123 134 F CA -0.555 57.442 58.000 -0.005 0.000 0.964 134 F CB 1.432 40.428 39.000 -0.007 0.000 1.136 134 F HN 0.710 nan 8.300 nan 0.000 0.447 135 C N 0.889 120.292 119.300 0.171 0.000 3.241 135 C HA 0.686 5.146 4.460 0.000 0.000 0.312 135 C C -0.833 174.247 174.990 0.150 0.000 1.350 135 C CA -1.082 58.031 59.018 0.158 0.000 1.415 135 C CB 1.329 29.160 27.740 0.151 0.000 1.770 135 C HN 0.848 nan 8.230 nan 0.000 0.466 136 Q N 0.575 120.463 119.800 0.147 0.000 2.256 136 Q HA 0.484 4.824 4.340 0.000 0.000 0.232 136 Q C -0.377 175.654 176.000 0.052 0.000 0.965 136 Q CA -0.684 55.204 55.803 0.142 0.000 0.908 136 Q CB 1.141 29.962 28.738 0.139 0.000 1.209 136 Q HN 0.717 nan 8.270 nan 0.000 0.489 137 L N 1.585 122.753 121.223 -0.093 0.000 2.584 137 L HA 0.090 4.430 4.340 0.000 0.000 0.272 137 L C 0.197 177.001 176.870 -0.111 0.000 1.195 137 L CA 1.429 56.090 54.840 -0.297 0.000 0.920 137 L CB -0.232 41.370 42.059 -0.763 0.000 1.173 137 L HN 0.845 nan 8.230 nan 0.000 0.489 138 A N 2.827 125.613 122.820 -0.058 0.000 2.832 138 A HA -0.194 4.126 4.320 0.000 0.000 0.280 138 A C 0.557 178.166 177.584 0.042 0.000 1.464 138 A CA 1.223 53.256 52.037 -0.006 0.000 0.804 138 A CB -2.119 16.856 19.000 -0.041 0.000 1.020 138 A HN 0.631 nan 8.150 nan 0.000 0.563 139 K N 0.099 120.549 120.400 0.083 0.000 2.123 139 K HA 0.541 4.861 4.320 0.000 0.000 0.248 139 K C 0.297 176.981 176.600 0.140 0.000 0.969 139 K CA -0.329 56.017 56.287 0.098 0.000 0.882 139 K CB 0.779 33.342 32.500 0.104 0.000 1.080 139 K HN 0.303 nan 8.250 nan 0.000 0.441 140 T N 1.237 115.867 114.554 0.127 0.000 2.902 140 T HA 0.048 4.398 4.350 0.000 0.000 0.301 140 T C -0.037 174.791 174.700 0.215 0.000 1.012 140 T CA 0.133 62.331 62.100 0.163 0.000 1.151 140 T CB -0.254 68.691 68.868 0.129 0.000 0.946 140 T HN 0.419 nan 8.240 nan 0.000 0.542 141 C N 7.520 126.980 119.300 0.266 0.000 2.362 141 C HA 0.385 4.845 4.460 0.000 0.000 0.309 141 C C -2.335 172.786 174.990 0.218 0.000 1.110 141 C CA -1.811 57.385 59.018 0.296 0.000 1.485 141 C CB 0.083 28.097 27.740 0.457 0.000 1.949 141 C HN 0.625 nan 8.230 nan 0.000 0.419 142 P HA 0.291 nan 4.420 nan 0.000 0.282 142 P C -0.652 176.566 177.300 -0.137 0.000 1.274 142 P CA 0.142 63.192 63.100 -0.084 0.000 0.770 142 P CB 0.756 32.446 31.700 -0.017 0.000 0.867 143 V N 4.969 124.732 119.914 -0.251 0.000 2.407 143 V HA 0.235 4.355 4.120 0.000 0.000 0.291 143 V C 0.207 176.057 176.094 -0.407 0.000 1.018 143 V CA -0.593 61.481 62.300 -0.377 0.000 0.842 143 V CB 1.395 33.159 31.823 -0.098 0.000 0.996 143 V HN 0.460 nan 8.190 nan 0.000 0.426 144 Q N 4.300 123.810 119.800 -0.482 0.000 2.299 144 Q HA 0.629 4.969 4.340 0.000 0.000 0.246 144 Q C -1.041 174.730 176.000 -0.382 0.000 0.935 144 Q CA -0.328 55.227 55.803 -0.413 0.000 0.887 144 Q CB 1.715 30.267 28.738 -0.310 0.000 1.223 144 Q HN 0.581 nan 8.270 nan 0.000 0.439 145 L N 2.024 123.000 121.223 -0.412 0.000 2.325 145 L HA 0.478 4.818 4.340 0.000 0.000 0.281 145 L C -1.178 175.461 176.870 -0.386 0.000 1.004 145 L CA -0.630 54.054 54.840 -0.260 0.000 0.823 145 L CB 0.786 42.818 42.059 -0.046 0.000 1.236 145 L HN 0.555 nan 8.230 nan 0.000 0.415 146 W N 3.657 124.841 121.300 -0.193 0.000 2.632 146 W HA 0.680 5.340 4.660 0.000 0.000 0.328 146 W C -0.511 175.983 176.519 -0.042 0.000 1.044 146 W CA -0.695 56.581 57.345 -0.115 0.000 1.225 146 W CB 2.118 31.493 29.460 -0.142 0.000 1.396 146 W HN 0.192 nan 8.180 nan 0.000 0.499 147 V N -0.856 119.206 119.914 0.246 0.000 3.007 147 V HA 0.481 4.601 4.120 0.000 0.000 0.311 147 V C -0.152 176.059 176.094 0.196 0.000 1.120 147 V CA -0.847 61.588 62.300 0.226 0.000 0.980 147 V CB 2.394 34.342 31.823 0.208 0.000 1.033 147 V HN 0.552 nan 8.190 nan 0.000 0.429 148 D N 1.597 122.097 120.400 0.168 0.000 2.249 148 D HA 0.106 4.746 4.640 0.000 0.000 0.205 148 D C 0.919 177.293 176.300 0.123 0.000 0.962 148 D CA 1.673 55.747 54.000 0.123 0.000 0.860 148 D CB 0.569 41.417 40.800 0.080 0.000 0.955 148 D HN 0.888 nan 8.370 nan 0.000 0.505 149 S N -1.229 114.573 115.700 0.170 0.000 2.564 149 S HA 0.405 4.875 4.470 0.000 0.000 0.274 149 S C -0.443 174.281 174.600 0.207 0.000 1.124 149 S CA -0.886 57.421 58.200 0.178 0.000 0.869 149 S CB 2.010 65.318 63.200 0.179 0.000 1.105 149 S HN -0.170 nan 8.310 nan 0.000 0.472 150 T N 4.551 119.175 114.554 0.117 0.000 2.817 150 T HA 0.346 4.696 4.350 0.000 0.000 0.295 150 T C -2.000 172.644 174.700 -0.093 0.000 0.958 150 T CA -0.341 61.769 62.100 0.016 0.000 1.157 150 T CB -0.124 68.744 68.868 -0.001 0.000 0.898 150 T HN 0.556 nan 8.240 nan 0.000 0.536 151 P HA 0.319 nan 4.420 nan 0.000 0.274 151 P C -2.690 174.378 177.300 -0.386 0.000 1.246 151 P CA -1.772 60.821 63.100 -0.844 0.000 0.795 151 P CB -0.293 30.862 31.700 -0.907 0.000 1.006 152 P HA 0.184 nan 4.420 nan 0.000 0.269 152 P C -2.325 174.900 177.300 -0.125 0.000 1.217 152 P CA -0.773 62.244 63.100 -0.138 0.000 0.783 152 P CB -1.314 30.339 31.700 -0.078 0.000 0.898 153 P HA 0.119 nan 4.420 nan 0.000 0.268 153 P C 0.893 178.151 177.300 -0.070 0.000 1.204 153 P CA 1.149 64.207 63.100 -0.069 0.000 0.768 153 P CB 0.151 31.823 31.700 -0.047 0.000 0.842 154 G N 1.334 110.090 108.800 -0.073 0.000 2.213 154 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 154 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 154 G C 0.366 175.215 174.900 -0.085 0.000 0.992 154 G CA -0.109 44.950 45.100 -0.068 0.000 0.632 154 G HN 0.586 nan 8.290 nan 0.000 0.511 155 T N 2.247 116.732 114.554 -0.115 0.000 2.926 155 T HA 0.554 4.904 4.350 0.000 0.000 0.307 155 T C 0.642 175.266 174.700 -0.127 0.000 1.059 155 T CA 0.309 62.323 62.100 -0.144 0.000 1.122 155 T CB 0.966 69.704 68.868 -0.217 0.000 0.972 155 T HN 0.483 nan 8.240 nan 0.000 0.545 156 R N 0.813 121.237 120.500 -0.126 0.000 2.888 156 R HA 0.732 5.072 4.340 0.000 0.000 0.264 156 R C -1.522 174.704 176.300 -0.124 0.000 1.045 156 R CA -0.970 55.065 56.100 -0.108 0.000 0.962 156 R CB 1.927 32.177 30.300 -0.083 0.000 1.210 156 R HN 0.340 nan 8.270 nan 0.000 0.479 157 V N 1.643 121.505 119.914 -0.086 0.000 2.483 157 V HA 0.448 4.568 4.120 0.000 0.000 0.297 157 V C -0.328 175.765 176.094 -0.001 0.000 1.027 157 V CA -0.781 61.486 62.300 -0.055 0.000 0.855 157 V CB 1.651 33.477 31.823 0.005 0.000 0.995 157 V HN 0.600 nan 8.190 nan 0.000 0.424 158 R N 3.230 123.733 120.500 0.004 0.000 2.589 158 R HA 0.858 5.198 4.340 0.000 0.000 0.293 158 R C -0.645 175.682 176.300 0.045 0.000 0.963 158 R CA -0.372 55.737 56.100 0.016 0.000 0.905 158 R CB 1.872 32.164 30.300 -0.013 0.000 1.144 158 R HN 0.817 nan 8.270 nan 0.000 0.459 159 A N 4.923 127.758 122.820 0.025 0.000 2.355 159 A HA 0.636 4.956 4.320 0.000 0.000 0.317 159 A C -1.032 176.504 177.584 -0.079 0.000 1.094 159 A CA -0.764 51.233 52.037 -0.067 0.000 0.764 159 A CB 1.483 20.329 19.000 -0.257 0.000 1.230 159 A HN 0.801 nan 8.150 nan 0.000 0.448 160 M N 2.404 121.942 119.600 -0.103 0.000 2.421 160 M HA 0.677 5.158 4.480 0.000 0.000 0.287 160 M C -1.144 175.077 176.300 -0.132 0.000 1.183 160 M CA -0.497 54.748 55.300 -0.092 0.000 0.916 160 M CB 2.047 34.609 32.600 -0.064 0.000 1.701 160 M HN 0.938 nan 8.290 nan 0.000 0.470 161 A N 4.646 127.384 122.820 -0.136 0.000 2.312 161 A HA 0.901 5.221 4.320 0.000 0.000 0.328 161 A C -0.907 176.548 177.584 -0.214 0.000 1.158 161 A CA -0.751 51.181 52.037 -0.174 0.000 0.821 161 A CB 0.698 19.605 19.000 -0.154 0.000 1.170 161 A HN 0.929 nan 8.150 nan 0.000 0.490 162 I N -2.209 118.222 120.570 -0.233 0.000 2.969 162 I HA 0.619 4.789 4.170 0.000 0.000 0.307 162 I C -1.373 174.582 176.117 -0.269 0.000 1.149 162 I CA -1.110 60.055 61.300 -0.225 0.000 1.008 162 I CB 1.544 39.486 38.000 -0.097 0.000 1.232 162 I HN 0.532 nan 8.210 nan 0.000 0.435 163 Y N 2.372 122.665 120.300 -0.012 0.000 2.411 163 Y HA 0.181 4.731 4.550 0.000 0.000 0.333 163 Y C 1.499 177.404 175.900 0.010 0.000 1.186 163 Y CA 0.021 58.124 58.100 0.005 0.000 1.381 163 Y CB 0.970 39.460 38.460 0.051 0.000 1.273 163 Y HN 0.650 nan 8.280 nan 0.000 0.546 164 K N 1.445 121.944 120.400 0.165 0.000 2.103 164 K HA -0.075 4.246 4.320 0.000 0.000 0.204 164 K C -0.150 176.511 176.600 0.103 0.000 1.052 164 K CA 0.740 57.080 56.287 0.088 0.000 0.945 164 K CB 0.134 32.664 32.500 0.050 0.000 0.722 164 K HN 0.732 nan 8.250 nan 0.000 0.443 165 Q N 0.894 120.784 119.800 0.151 0.000 2.297 165 Q HA -0.003 4.337 4.340 0.000 0.000 0.267 165 Q C 1.050 177.098 176.000 0.080 0.000 1.006 165 Q CA -0.067 55.804 55.803 0.112 0.000 0.896 165 Q CB 1.521 30.360 28.738 0.169 0.000 1.186 165 Q HN 0.319 nan 8.270 nan 0.000 0.392 166 S N 2.181 117.895 115.700 0.023 0.000 2.383 166 S HA -0.269 4.201 4.470 0.000 0.000 0.229 166 S C 1.597 176.170 174.600 -0.046 0.000 1.030 166 S CA 1.439 59.640 58.200 0.001 0.000 1.002 166 S CB -0.160 63.034 63.200 -0.010 0.000 0.829 166 S HN 0.791 nan 8.310 nan 0.000 0.467 167 Q N 0.715 120.431 119.800 -0.139 0.000 2.437 167 Q HA -0.121 4.219 4.340 0.000 0.000 0.210 167 Q C 0.731 176.493 176.000 -0.396 0.000 0.972 167 Q CA 1.310 56.946 55.803 -0.278 0.000 0.903 167 Q CB -0.623 27.884 28.738 -0.385 0.000 0.967 167 Q HN 0.766 nan 8.270 nan 0.000 0.486 168 H N -0.734 118.326 119.070 -0.017 0.000 2.893 168 H HA 0.324 4.880 4.556 0.000 0.000 0.270 168 H C 1.605 176.993 175.328 0.100 0.000 1.095 168 H CA -0.153 55.871 56.048 -0.039 0.000 1.186 168 H CB 0.395 30.029 29.762 -0.214 0.000 1.562 168 H HN 0.181 nan 8.280 nan 0.000 0.536 169 M N 0.773 120.479 119.600 0.177 0.000 2.202 169 M HA -0.124 4.356 4.480 0.000 0.000 0.262 169 M C 2.071 178.450 176.300 0.131 0.000 1.063 169 M CA 1.996 57.392 55.300 0.160 0.000 1.097 169 M CB -0.389 32.261 32.600 0.084 0.000 1.382 169 M HN 0.198 nan 8.290 nan 0.000 0.413 170 T N -2.812 111.805 114.554 0.104 0.000 3.113 170 T HA 0.010 4.360 4.350 0.000 0.000 0.256 170 T C 0.555 175.320 174.700 0.108 0.000 1.131 170 T CA 0.039 62.190 62.100 0.084 0.000 1.074 170 T CB -0.180 68.722 68.868 0.057 0.000 0.944 170 T HN 0.395 nan 8.240 nan 0.000 0.516 171 E N 1.516 121.816 120.200 0.167 0.000 2.289 171 E HA 0.340 4.690 4.350 0.000 0.000 0.278 171 E C -0.696 176.019 176.600 0.192 0.000 1.032 171 E CA -0.599 55.910 56.400 0.181 0.000 0.854 171 E CB 1.036 30.854 29.700 0.197 0.000 1.046 171 E HN 0.092 nan 8.360 nan 0.000 0.409 172 V N 4.976 124.942 119.914 0.085 0.000 2.585 172 V HA -0.024 4.096 4.120 0.000 0.000 0.296 172 V C 0.183 176.252 176.094 -0.041 0.000 1.035 172 V CA -0.211 62.069 62.300 -0.033 0.000 1.084 172 V CB 1.126 32.881 31.823 -0.112 0.000 0.953 172 V HN 0.479 nan 8.190 nan 0.000 0.483 173 V N 7.728 127.521 119.914 -0.201 0.000 2.455 173 V HA 0.450 4.570 4.120 0.000 0.000 0.273 173 V C 0.423 176.415 176.094 -0.169 0.000 1.045 173 V CA -0.101 62.035 62.300 -0.272 0.000 0.976 173 V CB 0.535 32.077 31.823 -0.468 0.000 0.993 173 V HN 1.071 nan 8.190 nan 0.000 0.475 174 R N 3.904 124.387 120.500 -0.028 0.000 2.781 174 R HA 0.680 5.020 4.340 0.000 0.000 0.269 174 R C -0.768 175.601 176.300 0.114 0.000 1.025 174 R CA -1.209 54.931 56.100 0.065 0.000 0.914 174 R CB 1.708 32.062 30.300 0.090 0.000 1.236 174 R HN 0.423 nan 8.270 nan 0.000 0.465 175 R N 0.295 120.882 120.500 0.144 0.000 2.738 175 R HA 0.164 4.504 4.340 0.000 0.000 0.268 175 R C 0.500 176.888 176.300 0.146 0.000 1.062 175 R CA -0.084 56.099 56.100 0.138 0.000 1.158 175 R CB 0.301 30.677 30.300 0.127 0.000 1.046 175 R HN 0.807 nan 8.270 nan 0.000 0.493 176 C N 0.851 120.259 119.300 0.179 0.000 2.705 176 C HA 0.214 4.674 4.460 0.000 0.000 0.348 176 C C -1.180 173.884 174.990 0.122 0.000 1.386 176 C CA -1.483 57.631 59.018 0.160 0.000 2.361 176 C CB 0.215 28.076 27.740 0.202 0.000 2.486 176 C HN 0.599 nan 8.230 nan 0.000 0.728 177 P HA -0.111 nan 4.420 nan 0.000 0.220 177 P C 1.271 178.616 177.300 0.075 0.000 1.148 177 P CA 1.949 65.094 63.100 0.075 0.000 0.803 177 P CB -0.255 31.484 31.700 0.065 0.000 0.782 178 H N -1.187 117.873 119.070 -0.017 0.000 2.306 178 H HA -0.029 4.527 4.556 0.000 0.000 0.307 178 H C 1.825 177.097 175.328 -0.094 0.000 1.061 178 H CA 1.773 57.764 56.048 -0.094 0.000 1.359 178 H CB -0.866 28.774 29.762 -0.204 0.000 1.407 178 H HN 0.150 nan 8.280 nan 0.000 0.517 179 H N -0.134 118.787 119.070 -0.248 0.000 2.457 179 H HA -0.060 4.496 4.556 0.000 0.000 0.294 179 H C 1.929 177.159 175.328 -0.163 0.000 1.064 179 H CA 1.233 57.108 56.048 -0.288 0.000 1.330 179 H CB 0.142 29.855 29.762 -0.080 0.000 1.395 179 H HN 0.741 nan 8.280 nan 0.000 0.541 180 E N 1.198 121.412 120.200 0.023 0.000 2.418 180 E HA -0.113 4.237 4.350 0.000 0.000 0.197 180 E C 1.233 177.819 176.600 -0.023 0.000 1.026 180 E CA 0.631 57.042 56.400 0.018 0.000 0.862 180 E CB 0.155 29.883 29.700 0.048 0.000 0.799 180 E HN 0.412 nan 8.360 nan 0.000 0.518 181 R N -0.441 120.019 120.500 -0.067 0.000 2.509 181 R HA 0.262 4.602 4.340 0.000 0.000 0.300 181 R C 0.689 176.936 176.300 -0.089 0.000 0.985 181 R CA -0.202 55.862 56.100 -0.060 0.000 1.092 181 R CB 0.308 30.589 30.300 -0.031 0.000 1.237 181 R HN 0.177 nan 8.270 nan 0.000 0.546 182 C N 0.706 119.925 119.300 -0.135 0.000 2.576 182 C HA 0.067 4.527 4.460 0.000 0.000 0.267 182 C C 0.857 175.823 174.990 -0.040 0.000 1.364 182 C CA 0.362 59.312 59.018 -0.113 0.000 1.723 182 C CB -0.833 26.828 27.740 -0.132 0.000 1.778 182 C HN 0.539 nan 8.230 nan 0.000 0.572 183 S N 1.613 117.290 115.700 -0.038 0.000 3.631 183 S HA -0.181 4.289 4.470 0.000 0.000 0.366 183 S C 0.187 174.772 174.600 -0.024 0.000 0.993 183 S CA 1.098 59.281 58.200 -0.029 0.000 1.167 183 S CB -1.063 62.126 63.200 -0.018 0.000 0.909 183 S HN 0.940 nan 8.310 nan 0.000 0.478 184 D N -0.650 119.733 120.400 -0.028 0.000 2.501 184 D HA 0.293 4.933 4.640 0.000 0.000 0.226 184 D C 0.348 176.622 176.300 -0.044 0.000 1.198 184 D CA -0.061 53.925 54.000 -0.024 0.000 0.830 184 D CB 0.155 40.950 40.800 -0.008 0.000 1.014 184 D HN 0.305 nan 8.370 nan 0.000 0.496 185 S N 0.691 116.354 115.700 -0.062 0.000 2.572 185 S HA 0.077 4.547 4.470 0.000 0.000 0.279 185 S C 0.754 175.306 174.600 -0.080 0.000 1.341 185 S CA -0.229 57.914 58.200 -0.094 0.000 1.043 185 S CB 0.722 63.851 63.200 -0.118 0.000 0.887 185 S HN 0.285 nan 8.310 nan 0.000 0.516 186 D N 1.657 122.000 120.400 -0.094 0.000 2.325 186 D HA 0.211 4.851 4.640 0.000 0.000 0.225 186 D C 1.219 177.478 176.300 -0.068 0.000 1.096 186 D CA 0.572 54.533 54.000 -0.065 0.000 0.844 186 D CB -0.604 40.166 40.800 -0.050 0.000 0.925 186 D HN 0.867 nan 8.370 nan 0.000 0.513 187 G N -0.142 108.604 108.800 -0.089 0.000 2.176 187 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 187 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 187 G C 0.493 175.337 174.900 -0.094 0.000 0.979 187 G CA 0.499 45.551 45.100 -0.079 0.000 0.641 187 G HN 0.435 nan 8.290 nan 0.000 0.530 188 L N -0.084 121.057 121.223 -0.137 0.000 2.713 188 L HA 0.850 5.190 4.340 0.000 0.000 0.223 188 L C 1.609 178.222 176.870 -0.428 0.000 1.040 188 L CA 1.507 56.261 54.840 -0.143 0.000 0.894 188 L CB -0.206 41.853 42.059 0.001 0.000 1.361 188 L HN 0.825 nan 8.230 nan 0.000 0.490 189 A N 1.813 124.223 122.820 -0.683 0.000 2.409 189 A HA 0.582 4.902 4.320 0.000 0.000 0.262 189 A C -2.364 174.785 177.584 -0.725 0.000 1.113 189 A CA -0.988 50.277 52.037 -1.287 0.000 0.790 189 A CB -0.702 17.683 19.000 -1.025 0.000 1.046 189 A HN 0.200 nan 8.150 nan 0.000 0.496 190 P HA 0.107 nan 4.420 nan 0.000 0.268 190 P C -1.790 175.336 177.300 -0.289 0.000 1.205 190 P CA -1.098 61.738 63.100 -0.441 0.000 0.771 190 P CB 0.353 31.759 31.700 -0.490 0.000 0.858 191 P HA -0.156 nan 4.420 nan 0.000 0.225 191 P C 0.740 178.030 177.300 -0.016 0.000 1.148 191 P CA 1.479 64.528 63.100 -0.084 0.000 0.779 191 P CB 0.176 31.840 31.700 -0.061 0.000 0.780 192 Q N -1.456 118.353 119.800 0.014 0.000 2.389 192 Q HA -0.002 4.338 4.340 0.000 0.000 0.204 192 Q C 0.904 176.997 176.000 0.155 0.000 0.944 192 Q CA 0.431 56.292 55.803 0.096 0.000 0.908 192 Q CB -0.577 28.228 28.738 0.112 0.000 1.002 192 Q HN 0.557 nan 8.270 nan 0.000 0.493 193 H N 0.315 119.315 119.070 -0.117 0.000 2.767 193 H HA -0.006 4.550 4.556 0.000 0.000 0.316 193 H C 0.754 176.110 175.328 0.046 0.000 1.059 193 H CA -0.490 55.551 56.048 -0.011 0.000 1.461 193 H CB 1.319 31.054 29.762 -0.045 0.000 1.475 193 H HN 0.113 nan 8.280 nan 0.000 0.531 194 L N 4.962 126.282 121.223 0.161 0.000 2.027 194 L HA 0.028 4.368 4.340 0.000 0.000 0.206 194 L C 0.534 177.423 176.870 0.032 0.000 1.074 194 L CA 1.585 56.478 54.840 0.089 0.000 0.745 194 L CB 0.149 42.255 42.059 0.077 0.000 0.898 194 L HN 0.487 nan 8.230 nan 0.000 0.433 195 I N 0.850 121.432 120.570 0.021 0.000 2.331 195 I HA 0.280 4.450 4.170 0.000 0.000 0.292 195 I C -0.023 176.178 176.117 0.140 0.000 0.998 195 I CA -0.324 60.914 61.300 -0.104 0.000 1.267 195 I CB 0.932 38.801 38.000 -0.219 0.000 1.386 195 I HN 0.118 nan 8.210 nan 0.000 0.476 196 R N 4.360 124.929 120.500 0.116 0.000 2.854 196 R HA 0.758 5.098 4.340 0.000 0.000 0.271 196 R C -1.297 175.144 176.300 0.235 0.000 0.996 196 R CA -0.998 55.270 56.100 0.280 0.000 0.961 196 R CB 2.718 33.115 30.300 0.161 0.000 1.182 196 R HN 0.295 nan 8.270 nan 0.000 0.479 197 V N 1.780 121.819 119.914 0.209 0.000 2.435 197 V HA 0.230 4.350 4.120 0.000 0.000 0.290 197 V C -0.062 176.060 176.094 0.046 0.000 1.030 197 V CA -0.622 61.698 62.300 0.033 0.000 0.881 197 V CB 1.658 33.433 31.823 -0.080 0.000 0.983 197 V HN 0.674 nan 8.190 nan 0.000 0.445 198 E N 2.455 122.661 120.200 0.011 0.000 2.283 198 E HA 0.466 4.816 4.350 0.000 0.000 0.271 198 E C 0.930 177.524 176.600 -0.010 0.000 1.031 198 E CA 0.120 56.528 56.400 0.014 0.000 0.868 198 E CB 1.296 31.004 29.700 0.014 0.000 1.094 198 E HN 1.030 nan 8.360 nan 0.000 0.401 199 G N 2.939 111.727 108.800 -0.020 0.000 2.395 199 G HA2 -0.280 3.680 3.960 0.000 0.000 0.300 199 G HA3 -0.280 3.680 3.960 0.000 0.000 0.300 199 G C -0.152 174.732 174.900 -0.027 0.000 0.998 199 G CA 0.616 45.696 45.100 -0.033 0.000 1.046 199 G HN 0.412 nan 8.290 nan 0.000 0.513 200 N N -0.501 118.188 118.700 -0.019 0.000 2.594 200 N HA 0.251 4.991 4.740 0.000 0.000 0.280 200 N C 1.212 176.714 175.510 -0.014 0.000 1.156 200 N CA -0.711 52.322 53.050 -0.027 0.000 0.831 200 N CB 0.818 39.275 38.487 -0.049 0.000 1.379 200 N HN 0.035 nan 8.380 nan 0.000 0.536 201 L N 1.885 123.100 121.223 -0.014 0.000 2.456 201 L HA 0.048 4.388 4.340 0.000 0.000 0.224 201 L C 1.665 178.530 176.870 -0.008 0.000 1.148 201 L CA 0.764 55.600 54.840 -0.005 0.000 0.825 201 L CB 0.035 42.088 42.059 -0.010 0.000 0.937 201 L HN 0.290 nan 8.230 nan 0.000 0.450 202 R N 0.119 120.606 120.500 -0.023 0.000 2.359 202 R HA 0.257 4.597 4.340 0.000 0.000 0.231 202 R C 0.705 176.977 176.300 -0.047 0.000 0.913 202 R CA -0.159 55.922 56.100 -0.032 0.000 1.075 202 R CB 0.243 30.519 30.300 -0.040 0.000 1.087 202 R HN 0.145 nan 8.270 nan 0.000 0.515 203 A N 1.974 124.765 122.820 -0.049 0.000 2.462 203 A HA 0.062 4.382 4.320 0.000 0.000 0.243 203 A C -0.155 177.360 177.584 -0.114 0.000 1.076 203 A CA 0.033 52.001 52.037 -0.116 0.000 0.773 203 A CB 0.330 19.256 19.000 -0.124 0.000 1.010 203 A HN 0.243 nan 8.150 nan 0.000 0.493 204 E N 1.463 121.536 120.200 -0.212 0.000 2.210 204 E HA 0.508 4.858 4.350 0.000 0.000 0.266 204 E C -1.907 174.525 176.600 -0.280 0.000 0.883 204 E CA -0.442 55.881 56.400 -0.130 0.000 0.761 204 E CB 1.014 30.671 29.700 -0.071 0.000 1.156 204 E HN 0.623 nan 8.360 nan 0.000 0.412 205 Y N 3.226 123.504 120.300 -0.037 0.000 2.331 205 Y HA 0.364 4.915 4.550 0.000 0.000 0.338 205 Y C -0.234 175.680 175.900 0.024 0.000 0.992 205 Y CA -0.824 57.254 58.100 -0.037 0.000 1.121 205 Y CB 1.447 39.748 38.460 -0.265 0.000 1.184 205 Y HN 0.435 nan 8.280 nan 0.000 0.469 206 L N 3.528 124.899 121.223 0.246 0.000 2.329 206 L HA 0.572 4.912 4.340 0.000 0.000 0.279 206 L C -1.339 175.702 176.870 0.284 0.000 1.014 206 L CA -0.413 54.544 54.840 0.196 0.000 0.814 206 L CB 1.586 43.707 42.059 0.103 0.000 1.257 206 L HN 0.542 nan 8.230 nan 0.000 0.424 207 D N 3.216 123.748 120.400 0.220 0.000 2.453 207 D HA 0.203 4.843 4.640 0.000 0.000 0.238 207 D C -1.022 175.361 176.300 0.138 0.000 1.088 207 D CA -0.196 53.955 54.000 0.252 0.000 0.854 207 D CB 0.920 41.873 40.800 0.253 0.000 1.076 207 D HN 0.468 nan 8.370 nan 0.000 0.533 208 D N 1.846 122.298 120.400 0.086 0.000 2.434 208 D HA -0.047 4.593 4.640 0.000 0.000 0.252 208 D C 1.423 177.637 176.300 -0.144 0.000 1.185 208 D CA 0.049 54.031 54.000 -0.031 0.000 0.886 208 D CB 0.859 41.620 40.800 -0.065 0.000 1.148 208 D HN 0.518 nan 8.370 nan 0.000 0.483 209 R N 3.234 123.651 120.500 -0.139 0.000 2.189 209 R HA -0.110 4.231 4.340 0.000 0.000 0.223 209 R C 0.758 176.785 176.300 -0.455 0.000 1.092 209 R CA 1.148 57.131 56.100 -0.195 0.000 0.989 209 R CB -0.135 30.115 30.300 -0.083 0.000 0.876 209 R HN 0.420 nan 8.270 nan 0.000 0.457 210 N N 0.155 118.595 118.700 -0.434 0.000 2.428 210 N HA -0.063 4.677 4.740 0.000 0.000 0.181 210 N C 1.346 176.470 175.510 -0.643 0.000 1.028 210 N CA 1.208 53.980 53.050 -0.463 0.000 0.877 210 N CB 0.280 38.635 38.487 -0.220 0.000 1.064 210 N HN 0.332 nan 8.380 nan 0.000 0.434 211 T N -2.279 112.003 114.554 -0.452 0.000 3.057 211 T HA 0.115 4.465 4.350 0.000 0.000 0.254 211 T C 0.420 175.039 174.700 -0.136 0.000 1.094 211 T CA 0.040 61.992 62.100 -0.246 0.000 1.088 211 T CB -0.241 68.568 68.868 -0.098 0.000 0.934 211 T HN 0.209 nan 8.240 nan 0.000 0.497 212 F N 0.261 120.218 119.950 0.011 0.000 2.794 212 F HA -0.174 4.353 4.527 0.000 0.000 0.335 212 F C 0.677 176.457 175.800 -0.034 0.000 0.653 212 F CA -0.030 57.981 58.000 0.017 0.000 1.266 212 F CB -2.186 36.818 39.000 0.006 0.000 1.666 212 F HN 0.233 nan 8.300 nan 0.000 0.314 213 R N 0.085 120.607 120.500 0.036 0.000 2.582 213 R HA 0.460 4.800 4.340 0.000 0.000 0.271 213 R C 0.148 176.458 176.300 0.017 0.000 1.078 213 R CA -0.324 55.735 56.100 -0.068 0.000 1.127 213 R CB 0.494 30.757 30.300 -0.062 0.000 1.038 213 R HN 0.369 nan 8.270 nan 0.000 0.500 214 H N -0.389 118.598 119.070 -0.138 0.000 2.472 214 H HA 0.383 4.939 4.556 0.000 0.000 0.335 214 H C -0.175 175.064 175.328 -0.149 0.000 1.136 214 H CA -0.720 55.153 56.048 -0.293 0.000 1.264 214 H CB 1.723 31.000 29.762 -0.808 0.000 1.486 214 H HN 0.661 nan 8.280 nan 0.000 0.517 215 S N 1.119 116.899 115.700 0.133 0.000 2.587 215 S HA 0.442 4.912 4.470 0.000 0.000 0.269 215 S C -1.553 173.120 174.600 0.121 0.000 1.154 215 S CA -0.940 57.316 58.200 0.095 0.000 0.824 215 S CB 1.759 64.980 63.200 0.035 0.000 1.118 215 S HN 0.449 nan 8.310 nan 0.000 0.462 216 V N 1.149 121.059 119.914 -0.007 0.000 2.638 216 V HA 0.884 5.004 4.120 0.000 0.000 0.306 216 V C -1.105 174.906 176.094 -0.138 0.000 1.052 216 V CA -0.434 61.723 62.300 -0.239 0.000 0.885 216 V CB 1.396 32.981 31.823 -0.396 0.000 0.999 216 V HN 1.227 nan 8.190 nan 0.000 0.424 217 V N 7.501 127.304 119.914 -0.184 0.000 2.735 217 V HA 0.901 5.021 4.120 0.000 0.000 0.310 217 V C -0.806 175.216 176.094 -0.119 0.000 1.061 217 V CA 0.211 62.450 62.300 -0.101 0.000 0.913 217 V CB 2.253 34.033 31.823 -0.072 0.000 1.005 217 V HN 1.314 nan 8.190 nan 0.000 0.428 218 V N 3.564 123.427 119.914 -0.086 0.000 3.102 218 V HA 0.808 4.928 4.120 0.000 0.000 0.312 218 V C -2.941 173.106 176.094 -0.079 0.000 1.135 218 V CA -2.738 59.508 62.300 -0.090 0.000 1.022 218 V CB 1.844 33.607 31.823 -0.100 0.000 1.056 218 V HN 0.730 nan 8.190 nan 0.000 0.436 219 P HA 0.215 nan 4.420 nan 0.000 0.271 219 P C -0.531 176.720 177.300 -0.083 0.000 1.218 219 P CA -0.114 62.940 63.100 -0.077 0.000 0.780 219 P CB 0.495 32.154 31.700 -0.068 0.000 0.901 220 C N 4.427 123.671 119.300 -0.093 0.000 2.442 220 C HA 0.163 4.623 4.460 0.000 0.000 0.362 220 C C 0.327 175.263 174.990 -0.090 0.000 1.242 220 C CA -0.089 58.873 59.018 -0.095 0.000 1.741 220 C CB -1.966 25.701 27.740 -0.121 0.000 2.378 220 C HN 0.513 nan 8.230 nan 0.000 0.549 221 E N 7.609 127.757 120.200 -0.087 0.000 2.266 221 E HA 0.386 4.736 4.350 0.000 0.000 0.277 221 E C -2.118 174.428 176.600 -0.090 0.000 1.018 221 E CA -1.332 55.017 56.400 -0.085 0.000 0.840 221 E CB 1.186 30.836 29.700 -0.084 0.000 1.082 221 E HN 0.614 nan 8.360 nan 0.000 0.395 222 P HA 0.236 nan 4.420 nan 0.000 0.279 222 P C -2.638 174.608 177.300 -0.090 0.000 1.252 222 P CA -1.775 61.278 63.100 -0.079 0.000 0.811 222 P CB 0.300 31.964 31.700 -0.060 0.000 1.035 223 P HA 0.132 nan 4.420 nan 0.000 0.269 223 P C 0.121 177.373 177.300 -0.079 0.000 1.215 223 P CA 0.248 63.278 63.100 -0.116 0.000 0.780 223 P CB 0.376 31.995 31.700 -0.135 0.000 0.898 224 E N 0.159 120.315 120.200 -0.074 0.000 2.392 224 E HA 0.121 4.471 4.350 0.000 0.000 0.256 224 E C -0.264 176.312 176.600 -0.041 0.000 1.145 224 E CA -0.716 55.653 56.400 -0.051 0.000 0.929 224 E CB 0.442 30.115 29.700 -0.045 0.000 0.998 224 E HN 0.142 nan 8.360 nan 0.000 0.442 225 V N 1.816 121.713 119.914 -0.029 0.000 2.557 225 V HA 0.105 4.225 4.120 0.000 0.000 0.301 225 V C 1.319 177.403 176.094 -0.017 0.000 1.026 225 V CA 1.801 64.089 62.300 -0.020 0.000 1.137 225 V CB 0.167 31.981 31.823 -0.015 0.000 0.917 225 V HN 1.071 nan 8.190 nan 0.000 0.484 226 G N 3.980 112.773 108.800 -0.012 0.000 2.234 226 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 226 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 226 G C 0.318 175.213 174.900 -0.007 0.000 0.997 226 G CA 0.126 45.223 45.100 -0.005 0.000 0.623 226 G HN 0.749 nan 8.290 nan 0.000 0.514 227 S N 0.455 116.139 115.700 -0.027 0.000 2.608 227 S HA 0.590 5.060 4.470 0.000 0.000 0.291 227 S C 0.213 174.777 174.600 -0.061 0.000 1.146 227 S CA -0.449 57.720 58.200 -0.050 0.000 1.043 227 S CB 1.715 64.863 63.200 -0.087 0.000 1.037 227 S HN 0.205 nan 8.310 nan 0.000 0.520 228 D N 0.422 120.776 120.400 -0.078 0.000 2.379 228 D HA 0.181 4.821 4.640 0.000 0.000 0.208 228 D C 0.563 176.647 176.300 -0.361 0.000 1.065 228 D CA 0.382 54.350 54.000 -0.052 0.000 0.848 228 D CB 0.276 41.199 40.800 0.205 0.000 0.949 228 D HN 0.619 nan 8.370 nan 0.000 0.509 229 C N -1.873 117.074 119.300 -0.588 0.000 3.332 229 C HA 0.778 5.238 4.460 0.000 0.000 0.329 229 C C -0.205 174.473 174.990 -0.521 0.000 1.434 229 C CA -0.632 57.863 59.018 -0.871 0.000 1.314 229 C CB 1.574 28.140 27.740 -1.957 0.000 1.664 229 C HN -0.039 nan 8.230 nan 0.000 0.457 230 T N 1.059 115.328 114.554 -0.474 0.000 2.932 230 T HA 0.806 5.156 4.350 0.000 0.000 0.289 230 T C -0.501 173.994 174.700 -0.341 0.000 1.039 230 T CA -0.101 61.813 62.100 -0.310 0.000 1.024 230 T CB 1.795 70.533 68.868 -0.217 0.000 1.090 230 T HN 0.933 nan 8.240 nan 0.000 0.496 231 T N 1.798 116.181 114.554 -0.284 0.000 2.886 231 T HA 0.625 4.975 4.350 0.000 0.000 0.292 231 T C -0.609 173.845 174.700 -0.410 0.000 1.012 231 T CA -0.503 61.377 62.100 -0.366 0.000 0.982 231 T CB 0.886 69.521 68.868 -0.387 0.000 1.018 231 T HN 0.386 nan 8.240 nan 0.000 0.451 232 I N 2.336 122.618 120.570 -0.480 0.000 2.441 232 I HA 0.367 4.537 4.170 0.000 0.000 0.295 232 I C -0.575 175.113 176.117 -0.716 0.000 0.994 232 I CA -0.910 60.067 61.300 -0.538 0.000 1.144 232 I CB 1.497 39.145 38.000 -0.587 0.000 1.314 232 I HN 0.663 nan 8.210 nan 0.000 0.445 233 H N 5.286 124.135 119.070 -0.368 0.000 2.623 233 H HA 0.401 4.957 4.556 0.000 0.000 0.299 233 H C -1.206 173.978 175.328 -0.241 0.000 1.052 233 H CA -0.246 55.673 56.048 -0.215 0.000 1.231 233 H CB 0.485 30.182 29.762 -0.109 0.000 1.389 233 H HN 0.310 nan 8.280 nan 0.000 0.469 234 Y N 1.337 121.686 120.300 0.081 0.000 2.403 234 Y HA 0.317 4.867 4.550 0.000 0.000 0.323 234 Y C 0.434 176.347 175.900 0.021 0.000 1.226 234 Y CA -0.644 57.464 58.100 0.014 0.000 1.235 234 Y CB 1.180 39.625 38.460 -0.025 0.000 1.248 234 Y HN 0.595 nan 8.280 nan 0.000 0.489 235 N N 0.327 119.088 118.700 0.101 0.000 2.249 235 N HA 0.359 5.099 4.740 0.000 0.000 0.296 235 N C -2.045 173.385 175.510 -0.133 0.000 1.051 235 N CA -0.809 52.277 53.050 0.060 0.000 0.815 235 N CB 1.615 40.134 38.487 0.052 0.000 1.487 235 N HN 0.415 nan 8.380 nan 0.000 0.475 236 Y N 1.635 121.976 120.300 0.067 0.000 2.331 236 Y HA 0.291 4.841 4.550 0.000 0.000 0.338 236 Y C 0.678 176.537 175.900 -0.068 0.000 0.976 236 Y CA -0.755 57.353 58.100 0.014 0.000 1.137 236 Y CB 1.276 39.742 38.460 0.010 0.000 1.172 236 Y HN 0.435 nan 8.280 nan 0.000 0.478 237 M N 2.029 121.635 119.600 0.010 0.000 2.453 237 M HA 0.205 4.685 4.480 0.000 0.000 0.239 237 M C -0.615 175.516 176.300 -0.283 0.000 1.151 237 M CA 0.203 55.430 55.300 -0.122 0.000 0.989 237 M CB -0.721 31.830 32.600 -0.080 0.000 1.548 237 M HN 0.521 nan 8.290 nan 0.000 0.479 238 C N -0.715 118.463 119.300 -0.203 0.000 3.086 238 C HA 0.556 5.016 4.460 0.000 0.000 0.311 238 C C -0.556 174.369 174.990 -0.109 0.000 1.260 238 C CA -0.969 57.926 59.018 -0.206 0.000 1.426 238 C CB 1.704 29.465 27.740 0.034 0.000 1.826 238 C HN 0.394 nan 8.230 nan 0.000 0.474 239 Y N 1.154 121.488 120.300 0.057 0.000 2.301 239 Y HA 0.172 4.722 4.550 0.000 0.000 0.328 239 Y C 1.748 177.693 175.900 0.074 0.000 1.242 239 Y CA 0.448 58.592 58.100 0.075 0.000 1.323 239 Y CB 0.912 39.434 38.460 0.104 0.000 1.266 239 Y HN 0.742 nan 8.280 nan 0.000 0.527 240 S N 0.235 116.075 115.700 0.234 0.000 2.419 240 S HA -0.184 4.286 4.470 0.000 0.000 0.235 240 S C 1.851 176.533 174.600 0.137 0.000 1.019 240 S CA 1.569 59.853 58.200 0.139 0.000 0.982 240 S CB -0.374 62.875 63.200 0.082 0.000 0.789 240 S HN 0.775 nan 8.310 nan 0.000 0.490 241 S N -0.301 115.490 115.700 0.153 0.000 2.603 241 S HA 0.095 4.565 4.470 0.000 0.000 0.220 241 S C 0.664 175.335 174.600 0.118 0.000 0.967 241 S CA -0.348 57.909 58.200 0.095 0.000 0.920 241 S CB -0.830 62.390 63.200 0.033 0.000 0.773 241 S HN 0.387 nan 8.310 nan 0.000 0.529 242 C N 4.746 124.164 119.300 0.198 0.000 2.517 242 C HA 0.175 4.635 4.460 0.000 0.000 0.403 242 C C 0.919 175.988 174.990 0.131 0.000 1.467 242 C CA -0.337 58.806 59.018 0.209 0.000 1.542 242 C CB -1.461 26.459 27.740 0.301 0.000 2.482 242 C HN 0.544 nan 8.230 nan 0.000 0.610 243 M N 3.380 123.037 119.600 0.094 0.000 2.239 243 M HA 0.220 4.700 4.480 0.000 0.000 0.348 243 M C 1.434 177.773 176.300 0.064 0.000 1.239 243 M CA 0.970 56.304 55.300 0.057 0.000 1.114 243 M CB -0.549 32.070 32.600 0.033 0.000 1.641 243 M HN 1.074 nan 8.290 nan 0.000 0.453 244 G N 2.255 111.080 108.800 0.043 0.000 2.205 244 G HA2 -0.214 3.746 3.960 0.000 0.000 0.261 244 G HA3 -0.214 3.746 3.960 0.000 0.000 0.261 244 G C 0.474 175.413 174.900 0.064 0.000 0.980 244 G CA 0.470 45.596 45.100 0.044 0.000 0.632 244 G HN 1.037 nan 8.290 nan 0.000 0.533 245 G N -1.038 107.815 108.800 0.088 0.000 3.414 245 G HA2 0.551 4.511 3.960 0.000 0.000 0.196 245 G HA3 0.551 4.511 3.960 0.000 0.000 0.196 245 G C 1.318 176.299 174.900 0.135 0.000 1.486 245 G CA 0.376 45.551 45.100 0.124 0.000 0.811 245 G HN 0.225 nan 8.290 nan 0.000 0.704 246 M N 0.157 119.867 119.600 0.183 0.000 2.267 246 M HA -0.033 4.447 4.480 0.000 0.000 0.263 246 M C 1.156 177.500 176.300 0.074 0.000 1.063 246 M CA 1.170 56.612 55.300 0.236 0.000 1.090 246 M CB -0.310 32.426 32.600 0.227 0.000 1.392 246 M HN 0.512 nan 8.290 nan 0.000 0.422 247 N N 1.603 120.337 118.700 0.055 0.000 2.714 247 N HA -0.238 4.503 4.740 0.000 0.000 0.252 247 N C -0.411 175.087 175.510 -0.020 0.000 1.014 247 N CA 1.190 54.241 53.050 0.003 0.000 0.735 247 N CB -0.652 37.806 38.487 -0.047 0.000 0.924 247 N HN 0.539 nan 8.380 nan 0.000 0.540 248 R N -3.190 117.321 120.500 0.020 0.000 3.922 248 R HA -0.243 4.097 4.340 0.000 0.000 0.447 248 R C -0.437 175.866 176.300 0.004 0.000 1.035 248 R CA 1.464 57.574 56.100 0.015 0.000 1.289 248 R CB -1.316 28.985 30.300 0.003 0.000 1.906 248 R HN 0.499 nan 8.270 nan 0.000 0.540 249 R N 1.405 121.897 120.500 -0.012 0.000 2.308 249 R HA 0.253 4.593 4.340 0.000 0.000 0.305 249 R C -2.286 174.082 176.300 0.114 0.000 1.053 249 R CA -1.691 54.402 56.100 -0.012 0.000 0.957 249 R CB 0.595 30.752 30.300 -0.239 0.000 1.022 249 R HN -0.126 nan 8.270 nan 0.000 0.461 250 P HA 0.102 nan 4.420 nan 0.000 0.275 250 P C -0.539 176.818 177.300 0.095 0.000 1.228 250 P CA -0.153 62.981 63.100 0.056 0.000 0.786 250 P CB 0.602 32.313 31.700 0.018 0.000 0.927 251 I N -1.234 119.324 120.570 -0.019 0.000 2.957 251 I HA 0.617 4.787 4.170 0.000 0.000 0.310 251 I C -1.137 174.896 176.117 -0.140 0.000 1.063 251 I CA -1.328 59.912 61.300 -0.099 0.000 1.033 251 I CB 1.805 39.683 38.000 -0.202 0.000 1.230 251 I HN 0.037 nan 8.210 nan 0.000 0.447 252 L N 1.782 122.905 121.223 -0.167 0.000 2.342 252 L HA 0.572 4.912 4.340 0.000 0.000 0.271 252 L C -0.450 176.241 176.870 -0.298 0.000 1.008 252 L CA -0.587 54.126 54.840 -0.211 0.000 0.818 252 L CB 2.264 44.241 42.059 -0.137 0.000 1.296 252 L HN 0.664 nan 8.230 nan 0.000 0.427 253 T N 3.247 117.484 114.554 -0.528 0.000 2.771 253 T HA 0.579 4.929 4.350 0.000 0.000 0.281 253 T C -0.196 174.214 174.700 -0.483 0.000 0.982 253 T CA -0.233 61.530 62.100 -0.562 0.000 0.978 253 T CB 0.968 69.307 68.868 -0.882 0.000 0.930 253 T HN 0.249 nan 8.240 nan 0.000 0.447 254 I N 4.491 124.919 120.570 -0.237 0.000 2.339 254 I HA 0.389 4.559 4.170 0.000 0.000 0.290 254 I C -0.444 175.663 176.117 -0.018 0.000 0.994 254 I CA -0.838 60.410 61.300 -0.088 0.000 1.191 254 I CB 1.186 39.159 38.000 -0.046 0.000 1.343 254 I HN 0.338 nan 8.210 nan 0.000 0.458 255 I N 5.844 126.478 120.570 0.106 0.000 2.339 255 I HA 0.305 4.475 4.170 0.000 0.000 0.290 255 I C 0.274 176.531 176.117 0.234 0.000 0.994 255 I CA -0.317 61.100 61.300 0.196 0.000 1.191 255 I CB 1.404 39.614 38.000 0.351 0.000 1.343 255 I HN 0.533 nan 8.210 nan 0.000 0.458 256 T N 4.170 118.788 114.554 0.106 0.000 2.829 256 T HA 0.634 4.985 4.350 0.000 0.000 0.280 256 T C -0.539 174.048 174.700 -0.189 0.000 0.999 256 T CA -0.782 61.325 62.100 0.011 0.000 0.983 256 T CB 2.324 71.198 68.868 0.010 0.000 0.968 256 T HN 0.291 nan 8.240 nan 0.000 0.446 257 L N 3.019 123.964 121.223 -0.464 0.000 2.275 257 L HA 0.551 4.892 4.340 0.000 0.000 0.288 257 L C 0.042 176.753 176.870 -0.264 0.000 1.046 257 L CA -0.064 54.417 54.840 -0.599 0.000 0.805 257 L CB 0.453 41.856 42.059 -1.093 0.000 1.193 257 L HN 0.930 nan 8.230 nan 0.000 0.426 258 E N 2.055 122.144 120.200 -0.185 0.000 2.369 258 E HA 0.498 4.848 4.350 0.000 0.000 0.270 258 E C -1.447 175.099 176.600 -0.091 0.000 0.909 258 E CA -1.010 55.332 56.400 -0.098 0.000 0.775 258 E CB 1.527 31.187 29.700 -0.067 0.000 1.270 258 E HN 0.572 nan 8.360 nan 0.000 0.445 259 D N 0.563 120.932 120.400 -0.051 0.000 2.447 259 D HA 0.000 4.640 4.640 0.000 0.000 0.265 259 D C 1.097 177.369 176.300 -0.047 0.000 1.250 259 D CA -0.053 53.918 54.000 -0.048 0.000 1.046 259 D CB 0.544 41.335 40.800 -0.014 0.000 1.095 259 D HN 0.443 nan 8.370 nan 0.000 0.555 260 S N -1.183 114.492 115.700 -0.042 0.000 2.442 260 S HA -0.147 4.323 4.470 0.000 0.000 0.236 260 S C 1.561 176.144 174.600 -0.028 0.000 1.007 260 S CA 0.893 59.071 58.200 -0.037 0.000 0.965 260 S CB -0.586 62.594 63.200 -0.033 0.000 0.773 260 S HN 0.377 nan 8.310 nan 0.000 0.504 261 S N 0.274 115.961 115.700 -0.022 0.000 2.548 261 S HA 0.468 4.938 4.470 0.000 0.000 0.215 261 S C 1.438 176.028 174.600 -0.018 0.000 0.976 261 S CA 0.342 58.532 58.200 -0.017 0.000 0.908 261 S CB 0.206 63.399 63.200 -0.011 0.000 0.781 261 S HN 1.043 nan 8.310 nan 0.000 0.519 262 G N 2.092 110.878 108.800 -0.023 0.000 2.159 262 G HA2 -0.202 3.758 3.960 0.000 0.000 0.227 262 G HA3 -0.202 3.758 3.960 0.000 0.000 0.227 262 G C -0.221 174.669 174.900 -0.016 0.000 0.986 262 G CA -0.545 44.541 45.100 -0.023 0.000 0.651 262 G HN 0.427 nan 8.290 nan 0.000 0.523 263 N N 0.233 118.928 118.700 -0.008 0.000 2.508 263 N HA 0.350 5.090 4.740 0.000 0.000 0.264 263 N C 0.344 175.863 175.510 0.015 0.000 1.216 263 N CA -0.310 52.742 53.050 0.004 0.000 0.943 263 N CB 1.467 39.962 38.487 0.013 0.000 1.113 263 N HN 0.340 nan 8.380 nan 0.000 0.447 264 L N 2.207 123.450 121.223 0.032 0.000 2.462 264 L HA 0.053 4.393 4.340 0.000 0.000 0.272 264 L C 0.689 177.646 176.870 0.145 0.000 1.166 264 L CA 0.583 55.465 54.840 0.071 0.000 0.880 264 L CB 0.124 42.226 42.059 0.072 0.000 1.142 264 L HN 0.552 nan 8.230 nan 0.000 0.473 265 L N 4.440 125.736 121.223 0.121 0.000 2.685 265 L HA 0.520 4.860 4.340 0.000 0.000 0.235 265 L C 0.798 177.716 176.870 0.080 0.000 1.070 265 L CA 0.260 55.188 54.840 0.146 0.000 0.888 265 L CB 0.324 42.422 42.059 0.066 0.000 1.203 265 L HN 0.789 nan 8.230 nan 0.000 0.499 266 G N 0.137 108.965 108.800 0.046 0.000 2.579 266 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 266 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 266 G C -1.949 173.070 174.900 0.199 0.000 1.484 266 G CA -0.482 44.648 45.100 0.050 0.000 0.813 266 G HN -0.100 nan 8.290 nan 0.000 0.515 267 R N 0.429 121.173 120.500 0.406 0.000 2.604 267 R HA 0.591 4.931 4.340 0.000 0.000 0.270 267 R C -2.318 174.211 176.300 0.382 0.000 1.052 267 R CA -0.624 55.704 56.100 0.380 0.000 0.902 267 R CB 2.551 33.017 30.300 0.276 0.000 1.233 267 R HN 0.592 nan 8.270 nan 0.000 0.455 268 D N 0.333 120.942 120.400 0.349 0.000 2.596 268 D HA 0.544 5.184 4.640 0.000 0.000 0.262 268 D C -1.678 174.768 176.300 0.242 0.000 1.210 268 D CA 0.043 54.193 54.000 0.250 0.000 0.873 268 D CB 2.457 43.350 40.800 0.155 0.000 1.408 268 D HN 0.604 nan 8.370 nan 0.000 0.441 269 S N -0.389 115.466 115.700 0.258 0.000 2.611 269 S HA 0.852 5.322 4.470 0.000 0.000 0.268 269 S C -1.442 173.371 174.600 0.355 0.000 1.156 269 S CA -0.930 57.387 58.200 0.195 0.000 0.817 269 S CB 1.406 64.644 63.200 0.063 0.000 1.122 269 S HN 0.582 nan 8.310 nan 0.000 0.466 270 F N -1.411 118.601 119.950 0.104 0.000 2.703 270 F HA 0.758 5.285 4.527 0.000 0.000 0.308 270 F C -0.768 175.035 175.800 0.004 0.000 1.126 270 F CA -0.976 57.072 58.000 0.081 0.000 0.959 270 F CB 0.951 40.025 39.000 0.123 0.000 1.297 270 F HN 0.857 nan 8.300 nan 0.000 0.441 271 E N 1.286 121.545 120.200 0.098 0.000 2.349 271 E HA 0.661 5.011 4.350 0.000 0.000 0.265 271 E C -1.581 174.973 176.600 -0.076 0.000 1.064 271 E CA -0.683 55.678 56.400 -0.064 0.000 0.886 271 E CB 1.608 31.257 29.700 -0.085 0.000 1.036 271 E HN 0.616 nan 8.360 nan 0.000 0.413 272 V N 3.760 123.550 119.914 -0.206 0.000 2.760 272 V HA 0.423 4.543 4.120 0.000 0.000 0.309 272 V C -0.586 175.309 176.094 -0.332 0.000 1.077 272 V CA -0.779 61.344 62.300 -0.294 0.000 0.910 272 V CB 1.861 33.408 31.823 -0.459 0.000 1.008 272 V HN 0.683 nan 8.190 nan 0.000 0.424 273 R N 3.191 123.454 120.500 -0.395 0.000 2.451 273 R HA 0.725 5.065 4.340 0.000 0.000 0.307 273 R C -1.819 174.407 176.300 -0.125 0.000 0.965 273 R CA -0.395 55.552 56.100 -0.255 0.000 0.865 273 R CB 1.907 32.019 30.300 -0.314 0.000 1.174 273 R HN 0.541 nan 8.270 nan 0.000 0.455 274 V N 5.484 125.376 119.914 -0.036 0.000 2.364 274 V HA 0.398 4.519 4.120 0.000 0.000 0.272 274 V C 0.191 176.437 176.094 0.253 0.000 1.036 274 V CA -0.457 61.880 62.300 0.062 0.000 0.880 274 V CB 0.461 32.299 31.823 0.026 0.000 0.991 274 V HN 0.986 nan 8.190 nan 0.000 0.460 275 C N 2.528 122.007 119.300 0.299 0.000 3.323 275 C HA 0.879 5.339 4.460 0.000 0.000 0.324 275 C C 1.433 176.614 174.990 0.318 0.000 1.428 275 C CA -0.189 59.017 59.018 0.313 0.000 1.368 275 C CB 1.337 29.195 27.740 0.198 0.000 1.731 275 C HN 0.846 nan 8.230 nan 0.000 0.455 276 A N -0.704 122.215 122.820 0.166 0.000 1.930 276 A HA 0.149 4.469 4.320 0.000 0.000 0.217 276 A C 0.947 178.603 177.584 0.119 0.000 1.175 276 A CA 1.651 53.773 52.037 0.142 0.000 0.627 276 A CB -0.662 18.342 19.000 0.007 0.000 0.815 276 A HN 1.118 nan 8.150 nan 0.000 0.443 277 C N -0.634 118.721 119.300 0.093 0.000 3.002 277 C HA 0.413 4.873 4.460 0.000 0.000 0.248 277 C C -1.779 173.247 174.990 0.061 0.000 1.153 277 C CA -0.894 58.163 59.018 0.065 0.000 1.502 277 C CB 0.486 28.244 27.740 0.031 0.000 1.805 277 C HN 0.344 nan 8.230 nan 0.000 0.450 278 P HA -0.108 nan 4.420 nan 0.000 0.216 278 P C 1.750 178.995 177.300 -0.092 0.000 1.150 278 P CA 1.810 64.966 63.100 0.093 0.000 0.837 278 P CB 0.227 32.022 31.700 0.158 0.000 0.786 279 G N -0.086 108.678 108.800 -0.060 0.000 2.421 279 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 279 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 279 G C 1.752 176.562 174.900 -0.151 0.000 1.171 279 G CA 0.677 45.713 45.100 -0.106 0.000 0.775 279 G HN 0.218 nan 8.290 nan 0.000 0.543 280 R N 0.272 120.713 120.500 -0.097 0.000 2.075 280 R HA -0.071 4.269 4.340 0.000 0.000 0.232 280 R C 2.009 178.229 176.300 -0.134 0.000 1.126 280 R CA 1.684 57.730 56.100 -0.091 0.000 0.963 280 R CB -0.309 29.965 30.300 -0.043 0.000 0.858 280 R HN 0.176 nan 8.270 nan 0.000 0.435 281 D N 0.055 120.373 120.400 -0.137 0.000 2.144 281 D HA -0.171 4.469 4.640 0.000 0.000 0.199 281 D C 1.914 177.954 176.300 -0.434 0.000 0.984 281 D CA 1.043 54.964 54.000 -0.130 0.000 0.834 281 D CB -0.207 40.643 40.800 0.083 0.000 0.955 281 D HN 0.268 nan 8.370 nan 0.000 0.465 282 R N 0.695 120.629 120.500 -0.942 0.000 2.073 282 R HA -0.059 4.281 4.340 0.000 0.000 0.234 282 R C 2.203 178.216 176.300 -0.478 0.000 1.134 282 R CA 1.080 56.431 56.100 -1.248 0.000 0.952 282 R CB 0.060 29.677 30.300 -1.140 0.000 0.850 282 R HN 0.032 nan 8.270 nan 0.000 0.433 283 R N -0.553 119.760 120.500 -0.312 0.000 2.091 283 R HA -0.087 4.253 4.340 0.000 0.000 0.238 283 R C 2.301 178.529 176.300 -0.120 0.000 1.136 283 R CA 2.239 58.237 56.100 -0.170 0.000 0.959 283 R CB -0.370 29.857 30.300 -0.122 0.000 0.856 283 R HN 0.282 nan 8.270 nan 0.000 0.437 284 T N 0.595 115.082 114.554 -0.112 0.000 2.708 284 T HA -0.136 4.214 4.350 0.000 0.000 0.266 284 T C 1.484 176.164 174.700 -0.034 0.000 1.037 284 T CA 1.388 63.454 62.100 -0.057 0.000 1.146 284 T CB -0.116 68.731 68.868 -0.034 0.000 0.865 284 T HN 0.374 nan 8.240 nan 0.000 0.435 285 E N 0.817 121.001 120.200 -0.028 0.000 2.106 285 E HA -0.117 4.233 4.350 0.000 0.000 0.192 285 E C 2.319 178.924 176.600 0.009 0.000 0.984 285 E CA 0.853 57.273 56.400 0.034 0.000 0.806 285 E CB -0.073 29.723 29.700 0.160 0.000 0.750 285 E HN 0.602 nan 8.360 nan 0.000 0.458 286 E N 0.571 120.750 120.200 -0.035 0.000 2.152 286 E HA -0.182 4.168 4.350 0.000 0.000 0.192 286 E C 1.958 178.541 176.600 -0.027 0.000 0.983 286 E CA 0.702 57.081 56.400 -0.034 0.000 0.818 286 E CB 0.087 29.748 29.700 -0.064 0.000 0.758 286 E HN 0.072 nan 8.360 nan 0.000 0.467 287 E N 1.429 121.610 120.200 -0.031 0.000 2.072 287 E HA -0.151 4.199 4.350 0.000 0.000 0.191 287 E C 1.659 178.252 176.600 -0.012 0.000 0.985 287 E CA 1.124 57.510 56.400 -0.023 0.000 0.801 287 E CB -0.119 29.566 29.700 -0.026 0.000 0.750 287 E HN 0.088 nan 8.360 nan 0.000 0.452 288 N N 0.260 118.956 118.700 -0.006 0.000 2.149 288 N HA -0.160 4.580 4.740 0.000 0.000 0.188 288 N C 1.722 177.234 175.510 0.003 0.000 1.019 288 N CA 1.113 54.163 53.050 0.001 0.000 0.857 288 N CB -0.444 38.049 38.487 0.010 0.000 0.997 288 N HN 0.228 nan 8.380 nan 0.000 0.426 289 L N 1.215 122.440 121.223 0.003 0.000 2.093 289 L HA -0.018 4.322 4.340 0.000 0.000 0.208 289 L C 1.328 178.198 176.870 -0.001 0.000 1.085 289 L CA 1.170 56.012 54.840 0.003 0.000 0.755 289 L CB -0.315 41.746 42.059 0.003 0.000 0.904 289 L HN 0.053 nan 8.230 nan 0.000 0.435 290 R N 0.000 120.497 120.500 -0.005 0.000 2.786 290 R HA 0.000 4.340 4.340 0.000 0.000 0.208 290 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 290 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 290 R HN 0.000 nan 8.270 nan 0.000 0.535