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 2j21_1_A DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SXXXXXVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERCSDS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGG DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDWRTE EEN 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 0.000 174.612 174.600 0.020 0.000 1.055 96 S CA 0.000 58.211 58.200 0.019 0.000 1.107 96 S CB 0.000 63.202 63.200 0.003 0.000 0.593 97 V N 1.884 121.805 119.914 0.013 0.000 2.482 97 V HA 0.550 4.670 4.120 0.000 0.000 0.295 97 V C -2.482 173.614 176.094 0.003 0.000 1.026 97 V CA -1.384 60.923 62.300 0.013 0.000 0.856 97 V CB 1.030 32.864 31.823 0.020 0.000 1.001 97 V HN 0.904 nan 8.190 nan 0.000 0.424 98 P HA 0.102 nan 4.420 nan 0.000 0.265 98 P C 0.103 177.403 177.300 -0.001 0.000 1.187 98 P CA 0.344 63.440 63.100 -0.007 0.000 0.766 98 P CB 0.454 32.145 31.700 -0.015 0.000 0.820 99 S N 1.258 116.958 115.700 0.001 0.000 2.572 99 S HA 0.032 4.502 4.470 0.000 0.000 0.279 99 S C 0.722 175.333 174.600 0.019 0.000 1.341 99 S CA -0.194 58.010 58.200 0.007 0.000 1.043 99 S CB 0.139 63.339 63.200 -0.000 0.000 0.887 99 S HN 0.588 nan 8.310 nan 0.000 0.516 100 Q N 2.265 122.081 119.800 0.026 0.000 2.139 100 Q HA 0.321 4.661 4.340 0.000 0.000 0.219 100 Q C -0.094 175.943 176.000 0.062 0.000 0.805 100 Q CA -0.511 55.316 55.803 0.039 0.000 1.024 100 Q CB 0.036 28.790 28.738 0.026 0.000 1.163 100 Q HN 0.563 nan 8.270 nan 0.000 0.485 101 K N 1.975 122.410 120.400 0.059 0.000 2.416 101 K HA 0.109 4.429 4.320 0.000 0.000 0.283 101 K C -0.698 175.979 176.600 0.129 0.000 1.037 101 K CA 0.099 56.431 56.287 0.075 0.000 0.995 101 K CB 0.722 33.248 32.500 0.044 0.000 0.938 101 K HN 0.022 nan 8.250 nan 0.000 0.475 102 T N 4.234 118.872 114.554 0.139 0.000 2.888 102 T HA 0.003 4.353 4.350 0.000 0.000 0.301 102 T C -0.968 173.884 174.700 0.253 0.000 1.001 102 T CA 0.357 62.564 62.100 0.179 0.000 1.147 102 T CB 0.028 68.980 68.868 0.139 0.000 0.931 102 T HN 0.466 nan 8.240 nan 0.000 0.541 103 Y N 2.328 122.697 120.300 0.116 0.000 2.301 103 Y HA 0.262 4.812 4.550 0.000 0.000 0.325 103 Y C 0.679 176.672 175.900 0.156 0.000 1.103 103 Y CA -1.009 57.155 58.100 0.108 0.000 1.182 103 Y CB 0.958 39.471 38.460 0.089 0.000 1.139 103 Y HN 0.653 nan 8.280 nan 0.000 0.443 104 Q N 4.106 123.834 119.800 -0.120 0.000 2.172 104 Q HA 0.201 4.541 4.340 0.000 0.000 0.200 104 Q C 1.109 176.869 176.000 -0.401 0.000 0.964 104 Q CA 1.003 56.719 55.803 -0.144 0.000 0.855 104 Q CB 0.148 28.854 28.738 -0.054 0.000 0.918 104 Q HN 1.066 nan 8.270 nan 0.000 0.444 105 G N 0.380 108.634 108.800 -0.909 0.000 2.752 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.234 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.234 105 G C 0.450 175.144 174.900 -0.343 0.000 1.367 105 G CA -0.028 44.558 45.100 -0.858 0.000 0.879 105 G HN 0.254 nan 8.290 nan 0.000 0.563 106 S N -0.764 114.739 115.700 -0.329 0.000 2.447 106 S HA -0.035 4.435 4.470 0.000 0.000 0.233 106 S C 1.632 175.884 174.600 -0.579 0.000 1.006 106 S CA 2.251 60.177 58.200 -0.456 0.000 0.957 106 S CB -0.208 62.618 63.200 -0.623 0.000 0.773 106 S HN 0.503 nan 8.310 nan 0.000 0.507 107 Y N 0.675 120.924 120.300 -0.085 0.000 2.457 107 Y HA 0.361 4.911 4.550 0.000 0.000 0.263 107 Y C 1.604 177.498 175.900 -0.011 0.000 1.164 107 Y CA -0.389 57.678 58.100 -0.054 0.000 1.274 107 Y CB -0.303 38.101 38.460 -0.093 0.000 1.097 107 Y HN 0.241 nan 8.280 nan 0.000 0.523 108 G N 1.161 109.990 108.800 0.048 0.000 2.314 108 G HA2 -0.344 3.616 3.960 0.000 0.000 0.292 108 G HA3 -0.344 3.616 3.960 0.000 0.000 0.292 108 G C -0.200 174.776 174.900 0.126 0.000 1.059 108 G CA -0.173 44.959 45.100 0.053 0.000 0.982 108 G HN 0.318 nan 8.290 nan 0.000 0.505 109 F N 2.405 122.343 119.950 -0.021 0.000 2.456 109 F HA 0.689 5.216 4.527 0.000 0.000 0.358 109 F C 0.748 176.569 175.800 0.034 0.000 1.095 109 F CA -0.680 57.324 58.000 0.006 0.000 1.216 109 F CB 0.616 39.596 39.000 -0.033 0.000 1.125 109 F HN 0.587 nan 8.300 nan 0.000 0.549 110 R N 6.255 126.364 120.500 -0.652 0.000 2.692 110 R HA 0.475 4.815 4.340 0.000 0.000 0.269 110 R C -2.220 173.771 176.300 -0.514 0.000 1.030 110 R CA -0.882 54.887 56.100 -0.552 0.000 0.882 110 R CB 0.676 30.861 30.300 -0.192 0.000 1.250 110 R HN 0.745 nan 8.270 nan 0.000 0.465 111 L N 0.208 121.222 121.223 -0.348 0.000 2.416 111 L HA 0.808 5.148 4.340 0.000 0.000 0.262 111 L C 0.778 177.540 176.870 -0.181 0.000 1.093 111 L CA -0.699 53.970 54.840 -0.284 0.000 0.801 111 L CB 1.562 43.438 42.059 -0.305 0.000 1.191 111 L HN 0.931 nan 8.230 nan 0.000 0.459 112 G N 0.182 108.797 108.800 -0.309 0.000 2.612 112 G HA2 0.718 4.678 3.960 0.000 0.000 0.298 112 G HA3 0.718 4.678 3.960 0.000 0.000 0.298 112 G C -1.708 172.755 174.900 -0.728 0.000 1.336 112 G CA -0.314 44.660 45.100 -0.209 0.000 0.953 112 G HN 0.258 nan 8.290 nan 0.000 0.482 113 F N -0.090 119.678 119.950 -0.304 0.000 2.576 113 F HA 0.538 5.065 4.527 0.000 0.000 0.313 113 F C 0.480 176.085 175.800 -0.326 0.000 1.078 113 F CA -0.903 56.861 58.000 -0.394 0.000 0.921 113 F CB 2.063 40.611 39.000 -0.754 0.000 1.232 113 F HN 0.166 nan 8.300 nan 0.000 0.459 114 L N 2.352 123.531 121.223 -0.074 0.000 2.472 114 L HA 0.216 4.556 4.340 0.000 0.000 0.260 114 L C -0.068 176.670 176.870 -0.221 0.000 1.209 114 L CA -0.539 54.221 54.840 -0.132 0.000 0.817 114 L CB 0.307 42.355 42.059 -0.018 0.000 1.106 114 L HN 0.508 nan 8.230 nan 0.000 0.479 115 H N 0.941 120.055 119.070 0.073 0.000 2.690 115 H HA 0.161 4.718 4.556 0.000 0.000 0.289 115 H C 0.215 175.545 175.328 0.004 0.000 1.089 115 H CA -0.377 55.696 56.048 0.041 0.000 1.299 115 H CB 1.146 30.933 29.762 0.041 0.000 1.405 115 H HN 0.623 nan 8.280 nan 0.000 0.463 123 T N 0.114 114.706 114.554 0.064 0.000 3.037 123 T HA 0.280 4.630 4.350 0.000 0.000 0.251 123 T C 0.387 175.148 174.700 0.102 0.000 1.079 123 T CA 0.627 62.779 62.100 0.086 0.000 1.067 123 T CB 0.053 68.969 68.868 0.081 0.000 0.948 123 T HN 1.267 nan 8.240 nan 0.000 0.496 124 C N 1.475 120.826 119.300 0.085 0.000 2.832 124 C HA 0.712 5.172 4.460 0.000 0.000 0.383 124 C C -0.892 174.129 174.990 0.051 0.000 1.046 124 C CA -0.218 58.861 59.018 0.102 0.000 1.242 124 C CB 0.621 28.436 27.740 0.125 0.000 1.693 124 C HN 0.505 nan 8.230 nan 0.000 0.497 125 T N 4.382 118.960 114.554 0.041 0.000 2.952 125 T HA 0.603 4.953 4.350 0.000 0.000 0.305 125 T C -1.821 172.863 174.700 -0.027 0.000 1.064 125 T CA -0.189 61.851 62.100 -0.100 0.000 1.008 125 T CB 1.287 69.923 68.868 -0.386 0.000 1.078 125 T HN 0.739 nan 8.240 nan 0.000 0.459 126 Y N 3.209 123.378 120.300 -0.218 0.000 2.377 126 Y HA 0.659 5.209 4.550 0.000 0.000 0.339 126 Y C -0.141 175.638 175.900 -0.202 0.000 1.011 126 Y CA -0.722 57.233 58.100 -0.241 0.000 1.093 126 Y CB 1.757 39.980 38.460 -0.394 0.000 1.201 126 Y HN 0.546 nan 8.280 nan 0.000 0.455 127 S N 7.903 123.105 115.700 -0.829 0.000 2.448 127 S HA 0.402 4.872 4.470 0.000 0.000 0.320 127 S C -2.222 171.882 174.600 -0.826 0.000 1.071 127 S CA -1.716 56.201 58.200 -0.471 0.000 1.113 127 S CB 1.086 64.363 63.200 0.128 0.000 0.972 127 S HN 0.632 nan 8.310 nan 0.000 0.465 128 P HA 0.033 nan 4.420 nan 0.000 0.219 128 P C 1.348 178.606 177.300 -0.071 0.000 1.150 128 P CA 0.986 63.985 63.100 -0.168 0.000 0.814 128 P CB 0.088 31.847 31.700 0.098 0.000 0.787 129 A N -0.673 122.130 122.820 -0.029 0.000 1.972 129 A HA -0.107 4.213 4.320 0.000 0.000 0.219 129 A C 1.995 179.582 177.584 0.005 0.000 1.169 129 A CA 1.379 53.423 52.037 0.012 0.000 0.635 129 A CB -1.437 17.583 19.000 0.034 0.000 0.810 129 A HN 0.164 nan 8.150 nan 0.000 0.446 130 L N -1.169 120.044 121.223 -0.016 0.000 2.585 130 L HA 0.147 4.487 4.340 0.000 0.000 0.226 130 L C 0.804 177.653 176.870 -0.034 0.000 1.113 130 L CA 0.201 55.045 54.840 0.008 0.000 0.876 130 L CB -0.349 41.763 42.059 0.088 0.000 1.072 130 L HN 0.633 nan 8.230 nan 0.000 0.468 131 N N 1.903 120.537 118.700 -0.110 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.132 175.368 175.510 -0.015 0.000 1.008 131 N CA 0.454 53.491 53.050 -0.022 0.000 0.742 131 N CB -0.301 38.258 38.487 0.120 0.000 0.906 131 N HN 0.348 nan 8.380 nan 0.000 0.541 132 K N 1.269 121.515 120.400 -0.256 0.000 2.513 132 K HA 0.419 4.739 4.320 0.000 0.000 0.251 132 K C -1.288 175.164 176.600 -0.247 0.000 0.939 132 K CA -0.793 55.382 56.287 -0.186 0.000 0.793 132 K CB 1.217 33.573 32.500 -0.240 0.000 1.241 132 K HN 0.161 nan 8.250 nan 0.000 0.431 133 L N 4.588 125.743 121.223 -0.114 0.000 2.289 133 L HA 0.558 4.898 4.340 0.000 0.000 0.285 133 L C -1.678 175.043 176.870 -0.248 0.000 1.049 133 L CA 0.055 54.875 54.840 -0.034 0.000 0.804 133 L CB 0.547 42.655 42.059 0.081 0.000 1.195 133 L HN 0.508 nan 8.230 nan 0.000 0.428 134 F N 4.751 124.701 119.950 -0.000 0.000 2.467 134 F HA 0.619 5.146 4.527 0.000 0.000 0.336 134 F C 0.199 176.016 175.800 0.029 0.000 1.123 134 F CA -0.511 57.503 58.000 0.023 0.000 0.964 134 F CB 1.390 40.427 39.000 0.062 0.000 1.136 134 F HN 0.722 nan 8.300 nan 0.000 0.447 135 C N 0.973 120.371 119.300 0.164 0.000 3.241 135 C HA 0.693 5.153 4.460 0.000 0.000 0.312 135 C C -0.753 174.329 174.990 0.154 0.000 1.350 135 C CA -1.080 58.027 59.018 0.149 0.000 1.415 135 C CB 1.314 29.132 27.740 0.131 0.000 1.770 135 C HN 0.844 nan 8.230 nan 0.000 0.466 136 Q N 0.523 120.415 119.800 0.153 0.000 2.256 136 Q HA 0.491 4.831 4.340 0.000 0.000 0.232 136 Q C -0.410 175.637 176.000 0.078 0.000 0.965 136 Q CA -0.667 55.231 55.803 0.158 0.000 0.908 136 Q CB 1.103 29.931 28.738 0.151 0.000 1.209 136 Q HN 0.711 nan 8.270 nan 0.000 0.489 137 L N 1.407 122.609 121.223 -0.036 0.000 2.513 137 L HA 0.139 4.479 4.340 0.000 0.000 0.272 137 L C 0.181 177.000 176.870 -0.085 0.000 1.187 137 L CA 1.367 56.060 54.840 -0.245 0.000 0.895 137 L CB -0.041 41.596 42.059 -0.703 0.000 1.147 137 L HN 0.845 nan 8.230 nan 0.000 0.483 138 A N 2.745 125.537 122.820 -0.045 0.000 2.826 138 A HA -0.193 4.127 4.320 0.000 0.000 0.274 138 A C 0.463 178.072 177.584 0.041 0.000 1.443 138 A CA 1.205 53.242 52.037 -0.000 0.000 0.833 138 A CB -2.123 16.859 19.000 -0.031 0.000 1.023 138 A HN 0.600 nan 8.150 nan 0.000 0.600 139 K N 0.279 120.726 120.400 0.079 0.000 2.156 139 K HA 0.544 4.864 4.320 0.000 0.000 0.250 139 K C 0.231 176.906 176.600 0.125 0.000 0.955 139 K CA -0.344 55.997 56.287 0.089 0.000 0.855 139 K CB 0.924 33.481 32.500 0.094 0.000 1.101 139 K HN 0.301 nan 8.250 nan 0.000 0.434 140 T N 1.328 115.944 114.554 0.103 0.000 2.867 140 T HA 0.042 4.392 4.350 0.000 0.000 0.297 140 T C -0.000 174.812 174.700 0.187 0.000 0.989 140 T CA 0.148 62.327 62.100 0.131 0.000 1.159 140 T CB -0.285 68.624 68.868 0.069 0.000 0.928 140 T HN 0.419 nan 8.240 nan 0.000 0.538 141 C N 7.524 126.975 119.300 0.251 0.000 2.362 141 C HA 0.390 4.850 4.460 0.000 0.000 0.309 141 C C -2.305 172.827 174.990 0.237 0.000 1.110 141 C CA -1.827 57.360 59.018 0.281 0.000 1.485 141 C CB 0.119 28.114 27.740 0.426 0.000 1.949 141 C HN 0.631 nan 8.230 nan 0.000 0.419 142 P HA 0.316 nan 4.420 nan 0.000 0.276 142 P C -0.668 176.569 177.300 -0.105 0.000 1.243 142 P CA 0.127 63.221 63.100 -0.010 0.000 0.768 142 P CB 0.792 32.510 31.700 0.029 0.000 0.856 143 V N 4.782 124.573 119.914 -0.205 0.000 2.483 143 V HA 0.255 4.375 4.120 0.000 0.000 0.297 143 V C 0.153 176.026 176.094 -0.368 0.000 1.027 143 V CA -0.592 61.499 62.300 -0.348 0.000 0.855 143 V CB 1.539 33.314 31.823 -0.080 0.000 0.995 143 V HN 0.459 nan 8.190 nan 0.000 0.424 144 Q N 4.387 123.916 119.800 -0.451 0.000 2.259 144 Q HA 0.676 5.016 4.340 0.000 0.000 0.246 144 Q C -1.124 174.691 176.000 -0.310 0.000 0.920 144 Q CA -0.455 55.126 55.803 -0.371 0.000 0.895 144 Q CB 1.983 30.552 28.738 -0.283 0.000 1.220 144 Q HN 0.581 nan 8.270 nan 0.000 0.439 145 L N 1.922 122.959 121.223 -0.310 0.000 2.305 145 L HA 0.498 4.838 4.340 0.000 0.000 0.284 145 L C -1.154 175.574 176.870 -0.237 0.000 1.013 145 L CA -0.646 54.123 54.840 -0.120 0.000 0.819 145 L CB 0.766 42.926 42.059 0.168 0.000 1.227 145 L HN 0.548 nan 8.230 nan 0.000 0.417 146 W N 3.578 124.812 121.300 -0.109 0.000 2.632 146 W HA 0.686 5.346 4.660 0.000 0.000 0.328 146 W C -0.487 176.031 176.519 -0.001 0.000 1.044 146 W CA -0.690 56.624 57.345 -0.052 0.000 1.225 146 W CB 2.121 31.518 29.460 -0.105 0.000 1.396 146 W HN 0.214 nan 8.180 nan 0.000 0.499 147 V N -0.897 119.185 119.914 0.279 0.000 3.007 147 V HA 0.492 4.612 4.120 0.000 0.000 0.311 147 V C -0.158 176.053 176.094 0.195 0.000 1.120 147 V CA -0.826 61.603 62.300 0.217 0.000 0.980 147 V CB 2.420 34.331 31.823 0.147 0.000 1.033 147 V HN 0.559 nan 8.190 nan 0.000 0.429 148 D N 1.594 122.087 120.400 0.155 0.000 2.213 148 D HA 0.108 4.748 4.640 0.000 0.000 0.205 148 D C 0.922 177.293 176.300 0.119 0.000 0.961 148 D CA 1.696 55.768 54.000 0.119 0.000 0.853 148 D CB 0.550 41.394 40.800 0.073 0.000 0.967 148 D HN 0.897 nan 8.370 nan 0.000 0.496 149 S N -1.110 114.682 115.700 0.155 0.000 2.546 149 S HA 0.430 4.900 4.470 0.000 0.000 0.274 149 S C -0.424 174.283 174.600 0.177 0.000 1.121 149 S CA -0.872 57.428 58.200 0.167 0.000 0.887 149 S CB 2.119 65.423 63.200 0.175 0.000 1.094 149 S HN -0.180 nan 8.310 nan 0.000 0.474 150 T N 4.770 119.387 114.554 0.104 0.000 2.799 150 T HA 0.380 4.730 4.350 0.000 0.000 0.296 150 T C -2.008 172.589 174.700 -0.171 0.000 0.947 150 T CA -0.462 61.642 62.100 0.006 0.000 1.141 150 T CB 0.096 68.999 68.868 0.059 0.000 0.891 150 T HN 0.571 nan 8.240 nan 0.000 0.533 151 P HA 0.303 nan 4.420 nan 0.000 0.274 151 P C -2.710 174.323 177.300 -0.444 0.000 1.256 151 P CA -1.705 60.769 63.100 -1.045 0.000 0.795 151 P CB -0.387 30.573 31.700 -1.235 0.000 1.038 152 P HA 0.196 nan 4.420 nan 0.000 0.268 152 P C -2.320 174.925 177.300 -0.092 0.000 1.208 152 P CA -0.785 62.232 63.100 -0.137 0.000 0.777 152 P CB -1.293 30.355 31.700 -0.086 0.000 0.875 153 P HA 0.129 nan 4.420 nan 0.000 0.268 153 P C 0.901 178.184 177.300 -0.029 0.000 1.205 153 P CA 1.060 64.147 63.100 -0.021 0.000 0.771 153 P CB 0.201 31.892 31.700 -0.016 0.000 0.858 154 G N 1.140 109.926 108.800 -0.022 0.000 2.213 154 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 154 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 154 G C 0.366 175.243 174.900 -0.038 0.000 0.992 154 G CA -0.094 44.989 45.100 -0.028 0.000 0.632 154 G HN 0.595 nan 8.290 nan 0.000 0.511 155 T N 2.402 116.925 114.554 -0.052 0.000 2.930 155 T HA 0.541 4.891 4.350 0.000 0.000 0.306 155 T C 0.659 175.343 174.700 -0.028 0.000 1.045 155 T CA 0.299 62.345 62.100 -0.090 0.000 1.134 155 T CB 0.908 69.655 68.868 -0.202 0.000 0.961 155 T HN 0.460 nan 8.240 nan 0.000 0.545 156 R N 0.950 121.416 120.500 -0.056 0.000 2.912 156 R HA 0.739 5.079 4.340 0.000 0.000 0.262 156 R C -1.477 174.794 176.300 -0.047 0.000 1.057 156 R CA -0.958 55.125 56.100 -0.028 0.000 0.981 156 R CB 1.931 32.209 30.300 -0.037 0.000 1.201 156 R HN 0.340 nan 8.270 nan 0.000 0.484 157 V N 1.668 121.577 119.914 -0.009 0.000 2.443 157 V HA 0.438 4.558 4.120 0.000 0.000 0.293 157 V C -0.330 175.785 176.094 0.036 0.000 1.021 157 V CA -0.788 61.519 62.300 0.011 0.000 0.848 157 V CB 1.682 33.562 31.823 0.095 0.000 0.998 157 V HN 0.602 nan 8.190 nan 0.000 0.424 158 R N 3.160 123.677 120.500 0.029 0.000 2.589 158 R HA 0.859 5.199 4.340 0.000 0.000 0.293 158 R C -0.624 175.709 176.300 0.055 0.000 0.963 158 R CA -0.358 55.760 56.100 0.031 0.000 0.905 158 R CB 1.869 32.168 30.300 -0.001 0.000 1.144 158 R HN 0.824 nan 8.270 nan 0.000 0.459 159 A N 4.901 127.742 122.820 0.034 0.000 2.355 159 A HA 0.640 4.960 4.320 0.000 0.000 0.317 159 A C -1.050 176.492 177.584 -0.070 0.000 1.094 159 A CA -0.752 51.252 52.037 -0.055 0.000 0.764 159 A CB 1.521 20.387 19.000 -0.225 0.000 1.230 159 A HN 0.789 nan 8.150 nan 0.000 0.448 160 M N 2.263 121.805 119.600 -0.096 0.000 2.421 160 M HA 0.674 5.154 4.480 0.000 0.000 0.287 160 M C -1.167 175.057 176.300 -0.127 0.000 1.183 160 M CA -0.504 54.744 55.300 -0.087 0.000 0.916 160 M CB 2.083 34.648 32.600 -0.059 0.000 1.701 160 M HN 0.943 nan 8.290 nan 0.000 0.470 161 A N 4.560 127.302 122.820 -0.131 0.000 2.324 161 A HA 0.895 5.215 4.320 0.000 0.000 0.330 161 A C -0.955 176.505 177.584 -0.207 0.000 1.165 161 A CA -0.747 51.190 52.037 -0.167 0.000 0.813 161 A CB 0.729 19.643 19.000 -0.144 0.000 1.197 161 A HN 0.921 nan 8.150 nan 0.000 0.484 162 I N -2.080 118.356 120.570 -0.222 0.000 2.969 162 I HA 0.640 4.810 4.170 0.000 0.000 0.307 162 I C -1.393 174.575 176.117 -0.248 0.000 1.149 162 I CA -1.105 60.065 61.300 -0.216 0.000 1.008 162 I CB 1.568 39.516 38.000 -0.088 0.000 1.232 162 I HN 0.537 nan 8.210 nan 0.000 0.435 163 Y N 2.586 122.884 120.300 -0.004 0.000 2.411 163 Y HA 0.184 4.734 4.550 0.000 0.000 0.333 163 Y C 1.498 177.410 175.900 0.020 0.000 1.186 163 Y CA 0.018 58.126 58.100 0.013 0.000 1.381 163 Y CB 0.970 39.465 38.460 0.058 0.000 1.273 163 Y HN 0.656 nan 8.280 nan 0.000 0.546 164 K N 1.564 122.070 120.400 0.177 0.000 2.062 164 K HA -0.080 4.240 4.320 0.000 0.000 0.205 164 K C -0.138 176.529 176.600 0.112 0.000 1.051 164 K CA 0.769 57.117 56.287 0.101 0.000 0.941 164 K CB 0.112 32.651 32.500 0.065 0.000 0.719 164 K HN 0.739 nan 8.250 nan 0.000 0.440 165 Q N 1.000 120.892 119.800 0.154 0.000 2.311 165 Q HA -0.016 4.324 4.340 0.000 0.000 0.272 165 Q C 1.142 177.186 176.000 0.074 0.000 1.012 165 Q CA 0.036 55.909 55.803 0.116 0.000 0.891 165 Q CB 1.478 30.319 28.738 0.171 0.000 1.201 165 Q HN 0.349 nan 8.270 nan 0.000 0.391 166 S N 2.181 117.894 115.700 0.021 0.000 2.374 166 S HA -0.294 4.176 4.470 0.000 0.000 0.227 166 S C 1.612 176.176 174.600 -0.060 0.000 1.037 166 S CA 1.651 59.847 58.200 -0.006 0.000 1.024 166 S CB -0.238 62.953 63.200 -0.015 0.000 0.861 166 S HN 0.805 nan 8.310 nan 0.000 0.456 167 Q N 0.671 120.373 119.800 -0.163 0.000 2.437 167 Q HA -0.120 4.220 4.340 0.000 0.000 0.210 167 Q C 0.809 176.535 176.000 -0.456 0.000 0.972 167 Q CA 1.339 56.949 55.803 -0.321 0.000 0.903 167 Q CB -0.605 27.871 28.738 -0.436 0.000 0.967 167 Q HN 0.800 nan 8.270 nan 0.000 0.486 168 H N -0.649 118.410 119.070 -0.019 0.000 3.170 168 H HA 0.314 4.870 4.556 0.000 0.000 0.264 168 H C 1.696 177.080 175.328 0.094 0.000 1.113 168 H CA -0.000 56.020 56.048 -0.045 0.000 1.194 168 H CB 0.318 29.950 29.762 -0.218 0.000 1.553 168 H HN 0.186 nan 8.280 nan 0.000 0.538 169 M N 0.810 120.518 119.600 0.179 0.000 2.195 169 M HA -0.133 4.347 4.480 0.000 0.000 0.260 169 M C 2.113 178.499 176.300 0.143 0.000 1.066 169 M CA 2.142 57.544 55.300 0.169 0.000 1.089 169 M CB -0.537 32.117 32.600 0.090 0.000 1.377 169 M HN 0.171 nan 8.290 nan 0.000 0.411 170 T N -2.575 112.046 114.554 0.111 0.000 3.085 170 T HA 0.001 4.351 4.350 0.000 0.000 0.263 170 T C 0.562 175.333 174.700 0.118 0.000 1.127 170 T CA 0.112 62.267 62.100 0.092 0.000 1.103 170 T CB -0.219 68.685 68.868 0.059 0.000 0.921 170 T HN 0.430 nan 8.240 nan 0.000 0.510 171 E N 1.466 121.774 120.200 0.181 0.000 2.289 171 E HA 0.358 4.708 4.350 0.000 0.000 0.278 171 E C -0.690 176.046 176.600 0.226 0.000 1.032 171 E CA -0.628 55.888 56.400 0.194 0.000 0.854 171 E CB 1.080 30.893 29.700 0.189 0.000 1.046 171 E HN 0.074 nan 8.360 nan 0.000 0.409 172 V N 4.801 124.782 119.914 0.111 0.000 2.585 172 V HA -0.021 4.099 4.120 0.000 0.000 0.296 172 V C 0.142 176.228 176.094 -0.014 0.000 1.035 172 V CA -0.191 62.106 62.300 -0.004 0.000 1.084 172 V CB 1.164 32.941 31.823 -0.078 0.000 0.953 172 V HN 0.481 nan 8.190 nan 0.000 0.483 173 V N 7.608 127.409 119.914 -0.189 0.000 2.432 173 V HA 0.496 4.616 4.120 0.000 0.000 0.271 173 V C 0.381 176.374 176.094 -0.167 0.000 1.046 173 V CA -0.183 61.960 62.300 -0.261 0.000 0.945 173 V CB 0.663 32.206 31.823 -0.467 0.000 0.992 173 V HN 1.070 nan 8.190 nan 0.000 0.471 174 R N 3.830 124.313 120.500 -0.029 0.000 2.781 174 R HA 0.683 5.023 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 -1.214 54.922 56.100 0.060 0.000 0.914 174 R CB 1.704 32.054 30.300 0.083 0.000 1.236 174 R HN 0.409 nan 8.270 nan 0.000 0.465 175 R N 0.309 120.896 120.500 0.146 0.000 2.694 175 R HA 0.163 4.503 4.340 0.000 0.000 0.268 175 R C 0.470 176.860 176.300 0.150 0.000 1.061 175 R CA -0.095 56.090 56.100 0.142 0.000 1.133 175 R CB 0.360 30.740 30.300 0.133 0.000 1.020 175 R HN 0.797 nan 8.270 nan 0.000 0.475 176 C N 1.204 120.614 119.300 0.184 0.000 2.705 176 C HA 0.223 4.683 4.460 0.000 0.000 0.365 176 C C -1.166 173.902 174.990 0.130 0.000 1.353 176 C CA -1.521 57.597 59.018 0.167 0.000 2.339 176 C CB 0.304 28.174 27.740 0.216 0.000 2.576 176 C HN 0.609 nan 8.230 nan 0.000 0.716 177 P HA -0.125 nan 4.420 nan 0.000 0.219 177 P C 1.297 178.641 177.300 0.073 0.000 1.146 177 P CA 2.026 65.173 63.100 0.079 0.000 0.808 177 P CB -0.257 31.484 31.700 0.069 0.000 0.779 178 H N -1.220 117.842 119.070 -0.014 0.000 2.329 178 H HA -0.042 4.514 4.556 0.000 0.000 0.306 178 H C 1.828 177.093 175.328 -0.105 0.000 1.062 178 H CA 1.788 57.779 56.048 -0.094 0.000 1.364 178 H CB -0.846 28.799 29.762 -0.195 0.000 1.409 178 H HN 0.158 nan 8.280 nan 0.000 0.519 179 H N -0.139 118.798 119.070 -0.222 0.000 2.457 179 H HA -0.054 4.502 4.556 0.000 0.000 0.294 179 H C 1.983 177.217 175.328 -0.157 0.000 1.064 179 H CA 1.227 57.112 56.048 -0.271 0.000 1.330 179 H CB 0.119 29.840 29.762 -0.069 0.000 1.395 179 H HN 0.744 nan 8.280 nan 0.000 0.541 180 E N 1.302 121.516 120.200 0.024 0.000 2.338 180 E HA -0.134 4.216 4.350 0.000 0.000 0.197 180 E C 1.201 177.786 176.600 -0.025 0.000 1.007 180 E CA 0.730 57.142 56.400 0.019 0.000 0.849 180 E CB 0.103 29.832 29.700 0.048 0.000 0.774 180 E HN 0.420 nan 8.360 nan 0.000 0.506 181 R N -0.373 120.084 120.500 -0.071 0.000 2.546 181 R HA 0.262 4.602 4.340 0.000 0.000 0.320 181 R C 0.697 176.939 176.300 -0.097 0.000 1.021 181 R CA -0.206 55.855 56.100 -0.066 0.000 1.088 181 R CB 0.287 30.565 30.300 -0.037 0.000 1.278 181 R HN 0.183 nan 8.270 nan 0.000 0.557 182 C N 1.202 120.419 119.300 -0.138 0.000 2.562 182 C HA -0.008 4.452 4.460 0.000 0.000 0.266 182 C C 1.348 176.313 174.990 -0.042 0.000 1.382 182 C CA 0.749 59.699 59.018 -0.113 0.000 1.742 182 C CB -0.905 26.764 27.740 -0.118 0.000 1.812 182 C HN 0.742 nan 8.230 nan 0.000 0.559 183 S N 0.939 116.615 115.700 -0.040 0.000 3.581 183 S HA -0.244 4.226 4.470 0.000 0.000 0.354 183 S C -0.031 174.553 174.600 -0.025 0.000 1.059 183 S CA 1.234 59.415 58.200 -0.031 0.000 1.060 183 S CB -2.064 61.123 63.200 -0.021 0.000 0.908 183 S HN 0.828 nan 8.310 nan 0.000 0.475 184 D N 0.115 120.499 120.400 -0.026 0.000 2.460 184 D HA 0.373 5.013 4.640 0.000 0.000 0.229 184 D C 0.403 176.679 176.300 -0.039 0.000 1.170 184 D CA 0.222 54.211 54.000 -0.019 0.000 0.827 184 D CB 0.252 41.050 40.800 -0.004 0.000 0.973 184 D HN 0.510 nan 8.370 nan 0.000 0.496 185 S N 0.733 116.401 115.700 -0.053 0.000 2.559 185 S HA 0.005 4.475 4.470 0.000 0.000 0.282 185 S C 0.784 175.342 174.600 -0.070 0.000 1.336 185 S CA 0.047 58.199 58.200 -0.079 0.000 1.037 185 S CB 0.614 63.764 63.200 -0.083 0.000 0.853 185 S HN 0.401 nan 8.310 nan 0.000 0.523 186 D N 1.138 121.484 120.400 -0.090 0.000 2.433 186 D HA 0.240 4.880 4.640 0.000 0.000 0.211 186 D C 1.197 177.457 176.300 -0.067 0.000 1.114 186 D CA 0.601 54.562 54.000 -0.066 0.000 0.837 186 D CB -0.381 40.385 40.800 -0.057 0.000 0.984 186 D HN 0.884 nan 8.370 nan 0.000 0.505 187 G N 0.381 109.128 108.800 -0.087 0.000 2.234 187 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 187 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 187 G C 0.741 175.586 174.900 -0.093 0.000 0.997 187 G CA 0.408 45.462 45.100 -0.076 0.000 0.623 187 G HN 0.396 nan 8.290 nan 0.000 0.514 188 L N -0.017 121.127 121.223 -0.131 0.000 2.663 188 L HA 0.613 4.953 4.340 0.000 0.000 0.218 188 L C 1.766 178.369 176.870 -0.445 0.000 1.043 188 L CA 0.678 55.432 54.840 -0.144 0.000 0.876 188 L CB 0.189 42.261 42.059 0.021 0.000 1.263 188 L HN 0.391 nan 8.230 nan 0.000 0.486 189 A N 1.356 123.751 122.820 -0.709 0.000 2.409 189 A HA 0.449 4.769 4.320 0.000 0.000 0.262 189 A C -2.356 174.779 177.584 -0.748 0.000 1.113 189 A CA -0.987 50.254 52.037 -1.327 0.000 0.790 189 A CB -0.348 18.046 19.000 -1.009 0.000 1.046 189 A HN -0.050 nan 8.150 nan 0.000 0.496 190 P HA 0.125 nan 4.420 nan 0.000 0.269 190 P C -1.768 175.352 177.300 -0.300 0.000 1.209 190 P CA -1.108 61.719 63.100 -0.454 0.000 0.776 190 P CB 0.372 31.769 31.700 -0.506 0.000 0.876 191 P HA -0.152 nan 4.420 nan 0.000 0.225 191 P C 0.672 177.966 177.300 -0.009 0.000 1.148 191 P CA 1.459 64.509 63.100 -0.083 0.000 0.779 191 P CB 0.218 31.882 31.700 -0.060 0.000 0.780 192 Q N -1.516 118.299 119.800 0.025 0.000 2.389 192 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 192 Q C 0.878 176.989 176.000 0.185 0.000 0.944 192 Q CA 0.356 56.228 55.803 0.115 0.000 0.908 192 Q CB -0.579 28.245 28.738 0.142 0.000 1.002 192 Q HN 0.553 nan 8.270 nan 0.000 0.493 193 H N 0.376 119.393 119.070 -0.089 0.000 2.848 193 H HA -0.010 4.546 4.556 0.000 0.000 0.317 193 H C 0.757 176.124 175.328 0.065 0.000 1.046 193 H CA -0.467 55.593 56.048 0.020 0.000 1.470 193 H CB 1.297 31.048 29.762 -0.017 0.000 1.483 193 H HN 0.113 nan 8.280 nan 0.000 0.548 194 L N 5.074 126.402 121.223 0.175 0.000 2.044 194 L HA 0.035 4.375 4.340 0.000 0.000 0.205 194 L C 0.530 177.427 176.870 0.045 0.000 1.075 194 L CA 1.584 56.483 54.840 0.098 0.000 0.747 194 L CB 0.141 42.249 42.059 0.082 0.000 0.903 194 L HN 0.484 nan 8.230 nan 0.000 0.435 195 I N 0.897 121.489 120.570 0.035 0.000 2.331 195 I HA 0.281 4.451 4.170 0.000 0.000 0.292 195 I C -0.010 176.193 176.117 0.143 0.000 0.998 195 I CA -0.332 60.914 61.300 -0.090 0.000 1.267 195 I CB 0.940 38.818 38.000 -0.204 0.000 1.386 195 I HN 0.116 nan 8.210 nan 0.000 0.476 196 R N 4.333 124.903 120.500 0.117 0.000 2.854 196 R HA 0.740 5.080 4.340 0.000 0.000 0.271 196 R C -1.277 175.161 176.300 0.231 0.000 0.996 196 R CA -0.999 55.267 56.100 0.277 0.000 0.961 196 R CB 2.693 33.095 30.300 0.170 0.000 1.182 196 R HN 0.293 nan 8.270 nan 0.000 0.479 197 V N 1.466 121.499 119.914 0.199 0.000 2.398 197 V HA 0.189 4.309 4.120 0.000 0.000 0.286 197 V C -0.045 176.069 176.094 0.033 0.000 1.026 197 V CA -0.535 61.775 62.300 0.017 0.000 0.868 197 V CB 1.483 33.244 31.823 -0.102 0.000 0.982 197 V HN 0.691 nan 8.190 nan 0.000 0.443 198 E N 3.285 123.484 120.200 -0.001 0.000 2.266 198 E HA 0.496 4.846 4.350 0.000 0.000 0.277 198 E C 0.927 177.521 176.600 -0.010 0.000 1.018 198 E CA 0.374 56.779 56.400 0.009 0.000 0.840 198 E CB 1.148 30.859 29.700 0.017 0.000 1.082 198 E HN 1.011 nan 8.360 nan 0.000 0.395 199 G N 3.962 112.752 108.800 -0.017 0.000 2.323 199 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 199 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 199 G C -0.321 174.562 174.900 -0.029 0.000 1.040 199 G CA 0.602 45.685 45.100 -0.028 0.000 0.942 199 G HN 0.510 nan 8.290 nan 0.000 0.506 200 N N -0.471 118.213 118.700 -0.027 0.000 2.558 200 N HA 0.297 5.037 4.740 0.000 0.000 0.285 200 N C 1.225 176.721 175.510 -0.023 0.000 1.112 200 N CA -0.717 52.309 53.050 -0.040 0.000 0.857 200 N CB 0.991 39.437 38.487 -0.069 0.000 1.376 200 N HN 0.029 nan 8.380 nan 0.000 0.526 201 L N 2.110 123.320 121.223 -0.023 0.000 2.456 201 L HA 0.059 4.399 4.340 0.000 0.000 0.224 201 L C 1.752 178.614 176.870 -0.013 0.000 1.148 201 L CA 0.763 55.596 54.840 -0.012 0.000 0.825 201 L CB 0.046 42.094 42.059 -0.017 0.000 0.937 201 L HN 0.309 nan 8.230 nan 0.000 0.450 202 R N 0.154 120.637 120.500 -0.029 0.000 2.334 202 R HA 0.245 4.585 4.340 0.000 0.000 0.220 202 R C 0.729 177.002 176.300 -0.046 0.000 0.917 202 R CA -0.129 55.950 56.100 -0.035 0.000 1.073 202 R CB 0.185 30.457 30.300 -0.046 0.000 1.056 202 R HN 0.153 nan 8.270 nan 0.000 0.506 203 A N 1.887 124.680 122.820 -0.046 0.000 2.477 203 A HA 0.085 4.405 4.320 0.000 0.000 0.246 203 A C -0.225 177.303 177.584 -0.093 0.000 1.078 203 A CA 0.254 52.229 52.037 -0.104 0.000 0.770 203 A CB 0.287 19.226 19.000 -0.101 0.000 1.011 203 A HN 0.215 nan 8.150 nan 0.000 0.494 204 E N 0.271 120.357 120.200 -0.190 0.000 2.222 204 E HA 0.463 4.813 4.350 0.000 0.000 0.267 204 E C -1.838 174.602 176.600 -0.266 0.000 0.884 204 E CA -0.288 56.047 56.400 -0.108 0.000 0.764 204 E CB 1.829 31.497 29.700 -0.053 0.000 1.169 204 E HN 0.654 nan 8.360 nan 0.000 0.413 205 Y N 1.645 121.926 120.300 -0.032 0.000 2.335 205 Y HA 0.390 4.940 4.550 0.000 0.000 0.338 205 Y C -0.422 175.502 175.900 0.041 0.000 0.977 205 Y CA -0.920 57.166 58.100 -0.023 0.000 1.114 205 Y CB 1.239 39.543 38.460 -0.259 0.000 1.182 205 Y HN 0.346 nan 8.280 nan 0.000 0.463 206 L N 3.358 124.737 121.223 0.260 0.000 2.329 206 L HA 0.573 4.913 4.340 0.000 0.000 0.279 206 L C -1.372 175.667 176.870 0.282 0.000 1.014 206 L CA -0.452 54.511 54.840 0.204 0.000 0.814 206 L CB 1.643 43.767 42.059 0.109 0.000 1.257 206 L HN 0.550 nan 8.230 nan 0.000 0.424 207 D N 3.270 123.801 120.400 0.220 0.000 2.461 207 D HA 0.207 4.847 4.640 0.000 0.000 0.240 207 D C -0.981 175.406 176.300 0.144 0.000 1.094 207 D CA -0.192 53.959 54.000 0.252 0.000 0.868 207 D CB 0.842 41.790 40.800 0.247 0.000 1.062 207 D HN 0.471 nan 8.370 nan 0.000 0.530 208 D N 1.845 122.301 120.400 0.094 0.000 2.450 208 D HA -0.036 4.604 4.640 0.000 0.000 0.247 208 D C 1.061 177.283 176.300 -0.129 0.000 1.162 208 D CA 0.061 54.049 54.000 -0.020 0.000 0.879 208 D CB 0.912 41.681 40.800 -0.052 0.000 1.163 208 D HN 0.263 nan 8.370 nan 0.000 0.472 209 R N 3.411 123.824 120.500 -0.145 0.000 2.148 209 R HA -0.090 4.250 4.340 0.000 0.000 0.223 209 R C 0.942 176.945 176.300 -0.495 0.000 1.088 209 R CA 0.931 56.900 56.100 -0.219 0.000 0.985 209 R CB -0.183 30.058 30.300 -0.099 0.000 0.880 209 R HN 0.520 nan 8.270 nan 0.000 0.451 210 N N -1.010 117.424 118.700 -0.445 0.000 2.454 210 N HA -0.062 4.678 4.740 0.000 0.000 0.177 210 N C 1.375 176.537 175.510 -0.579 0.000 1.049 210 N CA 1.178 53.949 53.050 -0.465 0.000 0.887 210 N CB 0.198 38.556 38.487 -0.216 0.000 1.095 210 N HN 0.207 nan 8.380 nan 0.000 0.446 211 T N -3.339 110.941 114.554 -0.456 0.000 3.014 211 T HA 0.199 4.549 4.350 0.000 0.000 0.250 211 T C 0.311 174.954 174.700 -0.096 0.000 1.060 211 T CA -0.135 61.831 62.100 -0.224 0.000 1.040 211 T CB -0.193 68.624 68.868 -0.086 0.000 0.971 211 T HN 0.084 nan 8.240 nan 0.000 0.497 212 F N 0.451 120.409 119.950 0.012 0.000 2.794 212 F HA -0.178 4.349 4.527 0.000 0.000 0.335 212 F C 0.644 176.426 175.800 -0.030 0.000 0.653 212 F CA -0.067 57.943 58.000 0.018 0.000 1.266 212 F CB -2.115 36.889 39.000 0.007 0.000 1.666 212 F HN 0.212 nan 8.300 nan 0.000 0.314 213 R N 0.166 120.698 120.500 0.053 0.000 2.582 213 R HA 0.443 4.783 4.340 0.000 0.000 0.271 213 R C 0.133 176.445 176.300 0.021 0.000 1.078 213 R CA -0.278 55.789 56.100 -0.053 0.000 1.127 213 R CB 0.460 30.730 30.300 -0.050 0.000 1.038 213 R HN 0.365 nan 8.270 nan 0.000 0.500 214 H N -0.340 118.652 119.070 -0.129 0.000 2.472 214 H HA 0.366 4.922 4.556 0.000 0.000 0.335 214 H C -0.151 175.084 175.328 -0.155 0.000 1.136 214 H CA -0.693 55.185 56.048 -0.284 0.000 1.264 214 H CB 1.700 30.990 29.762 -0.788 0.000 1.486 214 H HN 0.656 nan 8.280 nan 0.000 0.517 215 S N 1.248 117.017 115.700 0.117 0.000 2.588 215 S HA 0.463 4.933 4.470 0.000 0.000 0.269 215 S C -1.489 173.179 174.600 0.114 0.000 1.157 215 S CA -0.933 57.319 58.200 0.087 0.000 0.824 215 S CB 1.812 65.032 63.200 0.034 0.000 1.126 215 S HN 0.440 nan 8.310 nan 0.000 0.464 216 V N 1.143 121.050 119.914 -0.012 0.000 2.588 216 V HA 0.892 5.012 4.120 0.000 0.000 0.304 216 V C -1.099 174.907 176.094 -0.147 0.000 1.042 216 V CA -0.457 61.689 62.300 -0.257 0.000 0.877 216 V CB 1.427 33.001 31.823 -0.415 0.000 0.996 216 V HN 1.209 nan 8.190 nan 0.000 0.425 217 V N 7.415 127.214 119.914 -0.192 0.000 2.789 217 V HA 0.893 5.013 4.120 0.000 0.000 0.311 217 V C -0.797 175.231 176.094 -0.111 0.000 1.073 217 V CA 0.207 62.450 62.300 -0.095 0.000 0.921 217 V CB 2.265 34.050 31.823 -0.063 0.000 1.009 217 V HN 1.305 nan 8.190 nan 0.000 0.426 218 V N 3.593 123.466 119.914 -0.069 0.000 3.102 218 V HA 0.816 4.936 4.120 0.000 0.000 0.312 218 V C -2.943 173.121 176.094 -0.050 0.000 1.135 218 V CA -2.752 59.502 62.300 -0.077 0.000 1.022 218 V CB 1.871 33.634 31.823 -0.100 0.000 1.056 218 V HN 0.734 nan 8.190 nan 0.000 0.436 219 P HA 0.241 nan 4.420 nan 0.000 0.275 219 P C -1.336 175.944 177.300 -0.033 0.000 1.227 219 P CA 0.083 63.161 63.100 -0.036 0.000 0.781 219 P CB 0.113 31.782 31.700 -0.052 0.000 0.906 220 Y N 2.478 122.718 120.300 -0.100 0.000 2.377 220 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 220 Y C 0.121 175.961 175.900 -0.100 0.000 1.108 220 Y CA 0.268 58.305 58.100 -0.104 0.000 1.308 220 Y CB 0.515 38.898 38.460 -0.127 0.000 1.216 220 Y HN 0.366 nan 8.280 nan 0.000 0.518 221 E N 8.462 128.091 120.200 -0.951 0.000 2.176 221 E HA 0.313 4.663 4.350 0.000 0.000 0.267 221 E C -2.586 173.414 176.600 -1.000 0.000 0.893 221 E CA -2.308 53.668 56.400 -0.707 0.000 0.761 221 E CB 1.459 30.910 29.700 -0.414 0.000 1.133 221 E HN 0.513 nan 8.360 nan 0.000 0.409 222 P HA 0.080 nan 4.420 nan 0.000 0.272 222 P C -2.495 174.659 177.300 -0.244 0.000 1.230 222 P CA -1.082 61.858 63.100 -0.267 0.000 0.788 222 P CB -0.089 31.587 31.700 -0.040 0.000 0.949 223 P HA 0.034 nan 4.420 nan 0.000 0.267 223 P C -0.184 177.041 177.300 -0.125 0.000 1.200 223 P CA 0.397 63.396 63.100 -0.168 0.000 0.772 223 P CB 0.385 31.998 31.700 -0.145 0.000 0.855 224 E N 0.209 120.335 120.200 -0.124 0.000 2.376 224 E HA 0.190 4.540 4.350 0.000 0.000 0.254 224 E C -0.299 176.261 176.600 -0.067 0.000 1.213 224 E CA -0.948 55.398 56.400 -0.091 0.000 0.945 224 E CB 0.352 30.000 29.700 -0.088 0.000 1.057 224 E HN 0.116 nan 8.360 nan 0.000 0.479 225 V N 1.436 121.320 119.914 -0.050 0.000 2.599 225 V HA 0.139 4.259 4.120 0.000 0.000 0.300 225 V C 1.294 177.370 176.094 -0.031 0.000 1.034 225 V CA 1.573 63.852 62.300 -0.034 0.000 1.115 225 V CB 0.061 31.868 31.823 -0.027 0.000 0.934 225 V HN 1.032 nan 8.190 nan 0.000 0.485 226 G N 3.583 112.370 108.800 -0.021 0.000 2.179 226 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 226 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 226 G C 0.275 175.163 174.900 -0.020 0.000 0.977 226 G CA 0.319 45.411 45.100 -0.014 0.000 0.641 226 G HN 1.027 nan 8.290 nan 0.000 0.533 227 S N -0.824 114.853 115.700 -0.040 0.000 2.566 227 S HA 0.645 5.115 4.470 0.000 0.000 0.298 227 S C 0.230 174.784 174.600 -0.076 0.000 1.083 227 S CA -0.110 58.050 58.200 -0.067 0.000 0.978 227 S CB 1.489 64.624 63.200 -0.108 0.000 1.073 227 S HN 0.092 nan 8.310 nan 0.000 0.491 228 D N 0.927 121.261 120.400 -0.109 0.000 2.441 228 D HA 0.223 4.863 4.640 0.000 0.000 0.210 228 D C 0.427 176.471 176.300 -0.428 0.000 1.102 228 D CA 0.346 54.286 54.000 -0.099 0.000 0.840 228 D CB 0.275 41.163 40.800 0.147 0.000 0.990 228 D HN 0.604 nan 8.370 nan 0.000 0.505 229 C N -1.490 117.433 119.300 -0.628 0.000 3.323 229 C HA 0.790 5.251 4.460 0.000 0.000 0.324 229 C C -0.292 174.382 174.990 -0.527 0.000 1.428 229 C CA -0.631 57.853 59.018 -0.890 0.000 1.368 229 C CB 1.555 28.160 27.740 -1.891 0.000 1.731 229 C HN -0.040 nan 8.230 nan 0.000 0.455 230 T N 1.722 115.997 114.554 -0.466 0.000 2.855 230 T HA 0.693 5.043 4.350 0.000 0.000 0.281 230 T C -0.319 174.168 174.700 -0.356 0.000 1.007 230 T CA 0.011 61.897 62.100 -0.356 0.000 1.009 230 T CB 1.570 70.228 68.868 -0.349 0.000 0.983 230 T HN 0.884 nan 8.240 nan 0.000 0.455 231 T N 3.276 117.628 114.554 -0.337 0.000 2.807 231 T HA 0.611 4.961 4.350 0.000 0.000 0.279 231 T C -0.213 174.199 174.700 -0.480 0.000 0.993 231 T CA -0.494 61.366 62.100 -0.400 0.000 0.970 231 T CB 0.662 69.288 68.868 -0.403 0.000 0.950 231 T HN 0.396 nan 8.240 nan 0.000 0.441 232 I N 2.561 122.828 120.570 -0.505 0.000 2.441 232 I HA 0.361 4.531 4.170 0.000 0.000 0.295 232 I C -0.437 175.245 176.117 -0.725 0.000 0.994 232 I CA -0.925 60.027 61.300 -0.580 0.000 1.144 232 I CB 1.503 39.153 38.000 -0.583 0.000 1.314 232 I HN 0.663 nan 8.210 nan 0.000 0.445 233 H N 5.093 123.941 119.070 -0.370 0.000 2.581 233 H HA 0.418 4.974 4.556 0.000 0.000 0.308 233 H C -1.251 173.923 175.328 -0.257 0.000 1.040 233 H CA -0.263 55.654 56.048 -0.219 0.000 1.231 233 H CB 0.710 30.399 29.762 -0.121 0.000 1.396 233 H HN 0.323 nan 8.280 nan 0.000 0.467 234 Y N 1.328 121.682 120.300 0.089 0.000 2.453 234 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 234 Y C 0.354 176.269 175.900 0.024 0.000 1.186 234 Y CA -0.699 57.412 58.100 0.019 0.000 1.200 234 Y CB 1.310 39.760 38.460 -0.016 0.000 1.247 234 Y HN 0.608 nan 8.280 nan 0.000 0.482 235 N N 0.209 118.974 118.700 0.108 0.000 2.225 235 N HA 0.361 5.101 4.740 0.000 0.000 0.298 235 N C -2.063 173.371 175.510 -0.127 0.000 1.076 235 N CA -0.820 52.269 53.050 0.064 0.000 0.792 235 N CB 1.718 40.238 38.487 0.054 0.000 1.498 235 N HN 0.412 nan 8.380 nan 0.000 0.474 236 Y N 1.508 121.847 120.300 0.066 0.000 2.331 236 Y HA 0.308 4.858 4.550 0.000 0.000 0.338 236 Y C 0.655 176.513 175.900 -0.070 0.000 0.992 236 Y CA -0.731 57.377 58.100 0.013 0.000 1.121 236 Y CB 1.313 39.779 38.460 0.010 0.000 1.184 236 Y HN 0.427 nan 8.280 nan 0.000 0.469 237 M N 2.157 121.764 119.600 0.012 0.000 2.475 237 M HA 0.221 4.701 4.480 0.000 0.000 0.261 237 M C -0.715 175.410 176.300 -0.293 0.000 1.177 237 M CA 0.193 55.420 55.300 -0.121 0.000 0.979 237 M CB -0.518 32.042 32.600 -0.067 0.000 1.482 237 M HN 0.537 nan 8.290 nan 0.000 0.484 238 C N -0.502 118.651 119.300 -0.244 0.000 3.082 238 C HA 0.542 5.002 4.460 0.000 0.000 0.324 238 C C -0.631 174.265 174.990 -0.156 0.000 1.210 238 C CA -0.941 57.911 59.018 -0.277 0.000 1.366 238 C CB 1.542 29.281 27.740 -0.003 0.000 1.756 238 C HN 0.420 nan 8.230 nan 0.000 0.485 239 Y N 1.415 121.734 120.300 0.031 0.000 2.301 239 Y HA 0.170 4.720 4.550 0.000 0.000 0.328 239 Y C 1.752 177.699 175.900 0.078 0.000 1.242 239 Y CA 0.442 58.585 58.100 0.071 0.000 1.323 239 Y CB 0.851 39.375 38.460 0.107 0.000 1.266 239 Y HN 0.737 nan 8.280 nan 0.000 0.527 240 S N 0.263 116.109 115.700 0.244 0.000 2.419 240 S HA -0.180 4.290 4.470 0.000 0.000 0.235 240 S C 1.856 176.546 174.600 0.149 0.000 1.019 240 S CA 1.547 59.838 58.200 0.152 0.000 0.982 240 S CB -0.382 62.878 63.200 0.100 0.000 0.789 240 S HN 0.780 nan 8.310 nan 0.000 0.490 241 S N -0.307 115.492 115.700 0.165 0.000 2.603 241 S HA 0.100 4.570 4.470 0.000 0.000 0.220 241 S C 0.652 175.328 174.600 0.128 0.000 0.967 241 S CA -0.355 57.910 58.200 0.107 0.000 0.920 241 S CB -0.822 62.407 63.200 0.048 0.000 0.773 241 S HN 0.383 nan 8.310 nan 0.000 0.529 242 C N 4.684 124.108 119.300 0.207 0.000 2.590 242 C HA 0.226 4.686 4.460 0.000 0.000 0.411 242 C C 0.901 175.975 174.990 0.138 0.000 1.420 242 C CA -0.431 58.717 59.018 0.217 0.000 1.643 242 C CB -1.263 26.667 27.740 0.315 0.000 2.528 242 C HN 0.540 nan 8.230 nan 0.000 0.606 243 M N 3.283 122.944 119.600 0.103 0.000 2.239 243 M HA 0.235 4.715 4.480 0.000 0.000 0.348 243 M C 1.400 177.744 176.300 0.073 0.000 1.239 243 M CA 0.780 56.118 55.300 0.065 0.000 1.114 243 M CB -0.601 32.023 32.600 0.040 0.000 1.641 243 M HN 1.076 nan 8.290 nan 0.000 0.453 244 G N 2.114 110.945 108.800 0.051 0.000 2.184 244 G HA2 -0.202 3.758 3.960 0.000 0.000 0.264 244 G HA3 -0.202 3.758 3.960 0.000 0.000 0.264 244 G C 0.440 175.386 174.900 0.076 0.000 0.975 244 G CA 0.469 45.601 45.100 0.053 0.000 0.642 244 G HN 1.067 nan 8.290 nan 0.000 0.536 245 G N -1.233 107.625 108.800 0.097 0.000 3.392 245 G HA2 0.560 4.520 3.960 0.000 0.000 0.185 245 G HA3 0.560 4.520 3.960 0.000 0.000 0.185 245 G C 1.251 176.239 174.900 0.146 0.000 1.206 245 G CA 0.330 45.511 45.100 0.135 0.000 0.776 245 G HN 0.217 nan 8.290 nan 0.000 0.697 246 M N 0.088 119.803 119.600 0.192 0.000 2.279 246 M HA 0.005 4.486 4.480 0.000 0.000 0.264 246 M C 1.110 177.458 176.300 0.079 0.000 1.062 246 M CA 1.077 56.526 55.300 0.247 0.000 1.099 246 M CB -0.251 32.495 32.600 0.243 0.000 1.394 246 M HN 0.500 nan 8.290 nan 0.000 0.426 247 N N 1.608 120.345 118.700 0.062 0.000 2.714 247 N HA -0.232 4.508 4.740 0.000 0.000 0.252 247 N C -0.434 175.067 175.510 -0.016 0.000 1.014 247 N CA 1.115 54.169 53.050 0.007 0.000 0.735 247 N CB -0.635 37.825 38.487 -0.046 0.000 0.924 247 N HN 0.525 nan 8.380 nan 0.000 0.540 248 R N -3.208 117.309 120.500 0.027 0.000 3.922 248 R HA -0.253 4.087 4.340 0.000 0.000 0.447 248 R C -0.437 175.871 176.300 0.013 0.000 1.035 248 R CA 1.489 57.604 56.100 0.025 0.000 1.289 248 R CB -1.359 28.948 30.300 0.012 0.000 1.906 248 R HN 0.497 nan 8.270 nan 0.000 0.540 249 R N 2.176 122.671 120.500 -0.008 0.000 2.298 249 R HA 0.217 4.557 4.340 0.000 0.000 0.310 249 R C -1.993 174.385 176.300 0.130 0.000 1.068 249 R CA -1.502 54.593 56.100 -0.010 0.000 0.957 249 R CB 0.494 30.641 30.300 -0.255 0.000 1.003 249 R HN -0.027 nan 8.270 nan 0.000 0.454 250 P HA 0.076 nan 4.420 nan 0.000 0.271 250 P C -0.473 176.892 177.300 0.109 0.000 1.218 250 P CA 0.018 63.163 63.100 0.076 0.000 0.780 250 P CB 0.712 32.436 31.700 0.039 0.000 0.901 251 I N -0.949 119.618 120.570 -0.005 0.000 2.957 251 I HA 0.614 4.784 4.170 0.000 0.000 0.310 251 I C -0.950 175.091 176.117 -0.126 0.000 1.063 251 I CA -1.618 59.629 61.300 -0.089 0.000 1.033 251 I CB 1.968 39.851 38.000 -0.195 0.000 1.230 251 I HN 0.088 nan 8.210 nan 0.000 0.447 252 L N 2.072 123.203 121.223 -0.154 0.000 2.346 252 L HA 0.564 4.904 4.340 0.000 0.000 0.274 252 L C -0.422 176.276 176.870 -0.286 0.000 1.007 252 L CA -0.575 54.147 54.840 -0.196 0.000 0.818 252 L CB 2.218 44.204 42.059 -0.121 0.000 1.284 252 L HN 0.657 nan 8.230 nan 0.000 0.424 253 T N 3.455 117.697 114.554 -0.519 0.000 2.795 253 T HA 0.589 4.939 4.350 0.000 0.000 0.282 253 T C -0.157 174.261 174.700 -0.471 0.000 0.980 253 T CA -0.221 61.544 62.100 -0.560 0.000 1.012 253 T CB 0.972 69.302 68.868 -0.897 0.000 0.936 253 T HN 0.257 nan 8.240 nan 0.000 0.457 254 I N 4.416 124.847 120.570 -0.232 0.000 2.339 254 I HA 0.399 4.569 4.170 0.000 0.000 0.290 254 I C -0.459 175.648 176.117 -0.017 0.000 0.994 254 I CA -0.866 60.383 61.300 -0.085 0.000 1.191 254 I CB 1.256 39.232 38.000 -0.040 0.000 1.343 254 I HN 0.328 nan 8.210 nan 0.000 0.458 255 I N 5.428 126.062 120.570 0.107 0.000 2.354 255 I HA 0.353 4.523 4.170 0.000 0.000 0.292 255 I C 0.041 176.301 176.117 0.239 0.000 0.989 255 I CA -0.215 61.203 61.300 0.196 0.000 1.188 255 I CB 1.516 39.724 38.000 0.346 0.000 1.342 255 I HN 0.493 nan 8.210 nan 0.000 0.457 256 T N 6.797 121.419 114.554 0.114 0.000 2.829 256 T HA 0.507 4.857 4.350 0.000 0.000 0.280 256 T C -0.413 174.176 174.700 -0.185 0.000 0.999 256 T CA -0.509 61.598 62.100 0.011 0.000 0.983 256 T CB 2.187 71.060 68.868 0.007 0.000 0.968 256 T HN 0.294 nan 8.240 nan 0.000 0.446 257 L N 3.399 124.345 121.223 -0.461 0.000 2.275 257 L HA 0.530 4.870 4.340 0.000 0.000 0.288 257 L C -0.300 176.400 176.870 -0.284 0.000 1.046 257 L CA 0.097 54.578 54.840 -0.599 0.000 0.805 257 L CB 0.534 41.905 42.059 -1.147 0.000 1.193 257 L HN 0.650 nan 8.230 nan 0.000 0.426 258 E N 2.033 122.117 120.200 -0.193 0.000 2.336 258 E HA 0.369 4.719 4.350 0.000 0.000 0.267 258 E C -1.301 175.240 176.600 -0.099 0.000 0.906 258 E CA -0.929 55.408 56.400 -0.105 0.000 0.781 258 E CB 1.600 31.261 29.700 -0.066 0.000 1.261 258 E HN 0.685 nan 8.360 nan 0.000 0.436 259 D N -0.246 120.119 120.400 -0.059 0.000 2.447 259 D HA -0.018 4.622 4.640 0.000 0.000 0.265 259 D C 1.002 177.277 176.300 -0.042 0.000 1.250 259 D CA -0.373 53.595 54.000 -0.053 0.000 1.046 259 D CB 0.302 41.089 40.800 -0.022 0.000 1.095 259 D HN 0.341 nan 8.370 nan 0.000 0.555 260 S N -1.295 114.384 115.700 -0.034 0.000 2.469 260 S HA -0.130 4.340 4.470 0.000 0.000 0.238 260 S C 1.556 176.144 174.600 -0.021 0.000 0.998 260 S CA 0.814 58.998 58.200 -0.027 0.000 0.957 260 S CB -0.553 62.633 63.200 -0.023 0.000 0.764 260 S HN 0.363 nan 8.310 nan 0.000 0.514 261 S N 0.216 115.905 115.700 -0.017 0.000 2.548 261 S HA 0.462 4.932 4.470 0.000 0.000 0.215 261 S C 1.423 176.015 174.600 -0.015 0.000 0.976 261 S CA 0.364 58.556 58.200 -0.013 0.000 0.908 261 S CB 0.169 63.364 63.200 -0.009 0.000 0.781 261 S HN 1.046 nan 8.310 nan 0.000 0.519 262 G N 2.061 110.850 108.800 -0.019 0.000 2.157 262 G HA2 -0.203 3.757 3.960 0.000 0.000 0.239 262 G HA3 -0.203 3.757 3.960 0.000 0.000 0.239 262 G C -0.195 174.696 174.900 -0.015 0.000 0.982 262 G CA -0.496 44.592 45.100 -0.020 0.000 0.650 262 G HN 0.430 nan 8.290 nan 0.000 0.527 263 N N 0.122 118.816 118.700 -0.010 0.000 2.482 263 N HA 0.368 5.108 4.740 0.000 0.000 0.260 263 N C 0.317 175.832 175.510 0.009 0.000 1.236 263 N CA -0.355 52.695 53.050 0.001 0.000 0.938 263 N CB 1.405 39.898 38.487 0.009 0.000 1.128 263 N HN 0.324 nan 8.380 nan 0.000 0.448 264 L N 1.989 123.228 121.223 0.027 0.000 2.462 264 L HA 0.064 4.404 4.340 0.000 0.000 0.272 264 L C 0.696 177.645 176.870 0.132 0.000 1.166 264 L CA 0.543 55.422 54.840 0.065 0.000 0.880 264 L CB 0.097 42.201 42.059 0.075 0.000 1.142 264 L HN 0.544 nan 8.230 nan 0.000 0.473 265 L N 4.480 125.756 121.223 0.089 0.000 2.685 265 L HA 0.521 4.861 4.340 0.000 0.000 0.235 265 L C 0.835 177.706 176.870 0.002 0.000 1.070 265 L CA 0.271 55.165 54.840 0.090 0.000 0.888 265 L CB 0.242 42.304 42.059 0.004 0.000 1.203 265 L HN 0.788 nan 8.230 nan 0.000 0.499 266 G N 0.075 108.863 108.800 -0.021 0.000 2.601 266 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 266 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 266 G C -1.930 173.073 174.900 0.172 0.000 1.456 266 G CA -0.487 44.606 45.100 -0.012 0.000 0.804 266 G HN -0.101 nan 8.290 nan 0.000 0.499 267 R N 0.461 121.204 120.500 0.404 0.000 2.604 267 R HA 0.563 4.903 4.340 0.000 0.000 0.270 267 R C -2.343 174.187 176.300 0.383 0.000 1.052 267 R CA -0.613 55.718 56.100 0.385 0.000 0.902 267 R CB 2.520 32.986 30.300 0.277 0.000 1.233 267 R HN 0.602 nan 8.270 nan 0.000 0.455 268 D N 0.444 121.056 120.400 0.352 0.000 2.596 268 D HA 0.563 5.203 4.640 0.000 0.000 0.262 268 D C -1.652 174.791 176.300 0.238 0.000 1.210 268 D CA 0.030 54.176 54.000 0.242 0.000 0.873 268 D CB 2.457 43.337 40.800 0.134 0.000 1.408 268 D HN 0.593 nan 8.370 nan 0.000 0.441 269 S N -0.396 115.456 115.700 0.253 0.000 2.587 269 S HA 0.839 5.309 4.470 0.000 0.000 0.269 269 S C -1.435 173.374 174.600 0.348 0.000 1.154 269 S CA -0.941 57.374 58.200 0.192 0.000 0.824 269 S CB 1.333 64.573 63.200 0.067 0.000 1.118 269 S HN 0.584 nan 8.310 nan 0.000 0.462 270 F N -1.323 118.695 119.950 0.112 0.000 2.678 270 F HA 0.766 5.293 4.527 0.000 0.000 0.308 270 F C -0.747 175.064 175.800 0.018 0.000 1.118 270 F CA -0.972 57.083 58.000 0.091 0.000 0.959 270 F CB 0.979 40.058 39.000 0.131 0.000 1.305 270 F HN 0.848 nan 8.300 nan 0.000 0.443 271 E N 1.366 121.635 120.200 0.115 0.000 2.373 271 E HA 0.657 5.007 4.350 0.000 0.000 0.263 271 E C -1.536 175.036 176.600 -0.047 0.000 1.073 271 E CA -0.660 55.717 56.400 -0.040 0.000 0.894 271 E CB 1.536 31.202 29.700 -0.056 0.000 1.008 271 E HN 0.618 nan 8.360 nan 0.000 0.420 272 V N 3.624 123.430 119.914 -0.179 0.000 2.760 272 V HA 0.429 4.549 4.120 0.000 0.000 0.309 272 V C -0.628 175.282 176.094 -0.307 0.000 1.077 272 V CA -0.817 61.321 62.300 -0.269 0.000 0.910 272 V CB 1.887 33.459 31.823 -0.418 0.000 1.008 272 V HN 0.684 nan 8.190 nan 0.000 0.424 273 R N 2.905 123.185 120.500 -0.367 0.000 2.451 273 R HA 0.730 5.070 4.340 0.000 0.000 0.307 273 R C -1.828 174.414 176.300 -0.098 0.000 0.965 273 R CA -0.391 55.583 56.100 -0.211 0.000 0.865 273 R CB 1.928 32.100 30.300 -0.213 0.000 1.174 273 R HN 0.554 nan 8.270 nan 0.000 0.455 274 V N 5.454 125.354 119.914 -0.023 0.000 2.350 274 V HA 0.391 4.511 4.120 0.000 0.000 0.276 274 V C 0.187 176.436 176.094 0.257 0.000 1.028 274 V CA -0.476 61.862 62.300 0.063 0.000 0.860 274 V CB 0.490 32.327 31.823 0.022 0.000 0.990 274 V HN 0.975 nan 8.190 nan 0.000 0.453 275 C N 2.523 122.008 119.300 0.309 0.000 3.291 275 C HA 0.883 5.343 4.460 0.000 0.000 0.316 275 C C 1.437 176.624 174.990 0.328 0.000 1.391 275 C CA -0.186 59.029 59.018 0.328 0.000 1.394 275 C CB 1.349 29.222 27.740 0.222 0.000 1.744 275 C HN 0.850 nan 8.230 nan 0.000 0.461 276 A N -0.648 122.269 122.820 0.161 0.000 1.930 276 A HA 0.132 4.452 4.320 0.000 0.000 0.217 276 A C 0.972 178.637 177.584 0.135 0.000 1.175 276 A CA 1.669 53.789 52.037 0.139 0.000 0.627 276 A CB -0.670 18.322 19.000 -0.013 0.000 0.815 276 A HN 1.108 nan 8.150 nan 0.000 0.443 277 C N -0.490 118.880 119.300 0.117 0.000 3.003 277 C HA 0.409 4.869 4.460 0.000 0.000 0.241 277 C C -1.685 173.381 174.990 0.126 0.000 1.224 277 C CA -0.936 58.145 59.018 0.105 0.000 1.560 277 C CB 0.380 28.162 27.740 0.069 0.000 1.768 277 C HN 0.357 nan 8.230 nan 0.000 0.440 278 P HA -0.135 nan 4.420 nan 0.000 0.216 278 P C 1.797 179.158 177.300 0.102 0.000 1.153 278 P CA 2.008 65.222 63.100 0.190 0.000 0.858 278 P CB 0.186 32.005 31.700 0.199 0.000 0.789 279 G N -0.012 108.852 108.800 0.108 0.000 2.446 279 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 279 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 279 G C 1.755 176.736 174.900 0.136 0.000 1.168 279 G CA 0.977 46.173 45.100 0.160 0.000 0.771 279 G HN 0.243 nan 8.290 nan 0.000 0.551 280 R N 0.320 120.856 120.500 0.060 0.000 2.066 280 R HA -0.079 4.261 4.340 0.000 0.000 0.232 280 R C 1.992 178.261 176.300 -0.051 0.000 1.131 280 R CA 1.784 57.885 56.100 0.003 0.000 0.955 280 R CB -0.336 29.972 30.300 0.013 0.000 0.851 280 R HN 0.197 nan 8.270 nan 0.000 0.432 281 D N -0.413 119.973 120.400 -0.024 0.000 2.178 281 D HA -0.175 4.465 4.640 0.000 0.000 0.202 281 D C 1.394 177.512 176.300 -0.304 0.000 0.974 281 D CA 0.928 54.904 54.000 -0.039 0.000 0.841 281 D CB -0.427 40.469 40.800 0.161 0.000 0.953 281 D HN 0.410 nan 8.370 nan 0.000 0.478 282 W N 2.349 123.145 121.300 -0.841 0.000 2.355 282 W HA -0.105 4.555 4.660 0.000 0.000 0.309 282 W C 2.121 178.328 176.519 -0.520 0.000 1.206 282 W CA 1.285 57.874 57.345 -1.261 0.000 1.284 282 W CB -0.290 28.551 29.460 -1.030 0.000 1.145 282 W HN -0.199 nan 8.180 nan 0.000 0.502 283 R N -0.335 119.732 120.500 -0.722 0.000 2.081 283 R HA -0.128 4.212 4.340 0.000 0.000 0.235 283 R C 2.183 178.196 176.300 -0.477 0.000 1.131 283 R CA 2.186 57.803 56.100 -0.806 0.000 0.960 283 R CB -1.056 28.948 30.300 -0.494 0.000 0.856 283 R HN 0.174 nan 8.270 nan 0.000 0.436 284 T N 1.005 115.381 114.554 -0.296 0.000 2.708 284 T HA -0.139 4.211 4.350 0.000 0.000 0.266 284 T C 1.579 176.189 174.700 -0.150 0.000 1.037 284 T CA 1.366 63.361 62.100 -0.174 0.000 1.146 284 T CB -0.105 68.709 68.868 -0.089 0.000 0.865 284 T HN 0.381 nan 8.240 nan 0.000 0.435 285 E N 0.602 120.724 120.200 -0.131 0.000 2.150 285 E HA -0.108 4.242 4.350 0.000 0.000 0.193 285 E C 2.431 178.978 176.600 -0.087 0.000 0.985 285 E CA 0.649 57.033 56.400 -0.027 0.000 0.814 285 E CB -0.017 29.789 29.700 0.176 0.000 0.752 285 E HN 0.469 nan 8.360 nan 0.000 0.466 286 E N 0.847 120.899 120.200 -0.247 0.000 2.072 286 E HA -0.204 4.146 4.350 0.000 0.000 0.191 286 E C 2.008 178.495 176.600 -0.188 0.000 0.985 286 E CA 0.922 57.171 56.400 -0.251 0.000 0.801 286 E CB -0.008 29.384 29.700 -0.514 0.000 0.750 286 E HN 0.158 nan 8.360 nan 0.000 0.452 287 E N 1.596 121.668 120.200 -0.213 0.000 2.023 287 E HA -0.129 4.221 4.350 0.000 0.000 0.196 287 E C 0.543 177.088 176.600 -0.092 0.000 1.003 287 E CA 0.884 57.195 56.400 -0.149 0.000 0.809 287 E CB -0.323 29.287 29.700 -0.149 0.000 0.755 287 E HN 0.061 nan 8.360 nan 0.000 0.449 288 N N 0.000 118.656 118.700 -0.074 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 288 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667