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 3k48_1_B DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 nan 4.320 nan 0.000 0.191 105 K C 0.000 176.544 176.600 -0.093 0.000 0.988 105 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 105 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 106 H N 1.215 120.299 119.070 0.022 0.000 2.929 106 H HA 0.097 4.656 4.556 0.004 0.000 0.317 106 H C -0.164 175.197 175.328 0.054 0.000 1.031 106 H CA 0.269 56.336 56.048 0.030 0.000 1.466 106 H CB 0.971 30.756 29.762 0.037 0.000 1.482 106 H HN 0.421 nan 8.280 nan 0.000 0.561 107 S N 2.132 117.946 115.700 0.190 0.000 2.549 107 S HA 0.261 4.733 4.470 0.003 0.000 0.286 107 S C 0.336 175.064 174.600 0.213 0.000 1.314 107 S CA -0.444 57.861 58.200 0.174 0.000 1.062 107 S CB 0.209 63.518 63.200 0.181 0.000 0.865 107 S HN 0.540 nan 8.310 nan 0.000 0.498 108 V N 2.833 122.864 119.914 0.195 0.000 3.087 108 V HA 0.914 5.036 4.120 0.003 0.000 0.306 108 V C -1.666 174.546 176.094 0.198 0.000 1.187 108 V CA -0.968 61.466 62.300 0.222 0.000 0.999 108 V CB 2.013 33.959 31.823 0.204 0.000 1.049 108 V HN 0.644 nan 8.190 nan 0.000 0.431 109 L N 2.972 124.342 121.223 0.245 0.000 2.526 109 L HA 0.782 5.124 4.340 0.003 0.000 0.263 109 L C -1.425 175.610 176.870 0.274 0.000 0.943 109 L CA -0.111 54.857 54.840 0.214 0.000 0.859 109 L CB 2.060 44.194 42.059 0.125 0.000 1.313 109 L HN 1.153 nan 8.230 nan 0.000 0.406 110 H N 4.060 123.204 119.070 0.123 0.000 2.924 110 H HA 0.777 5.335 4.556 0.004 0.000 0.333 110 H C -1.792 173.595 175.328 0.098 0.000 0.979 110 H CA -0.331 55.780 56.048 0.106 0.000 1.326 110 H CB 1.258 31.105 29.762 0.143 0.000 1.600 110 H HN 0.610 nan 8.280 nan 0.000 0.520 111 L N 5.565 126.673 121.223 -0.192 0.000 2.342 111 L HA 0.675 5.017 4.340 0.003 0.000 0.271 111 L C -0.475 176.489 176.870 0.156 0.000 1.008 111 L CA -1.193 53.647 54.840 0.000 0.000 0.818 111 L CB 1.946 43.931 42.059 -0.124 0.000 1.296 111 L HN 0.508 nan 8.230 nan 0.000 0.427 112 V N -0.340 119.803 119.914 0.382 0.000 3.074 112 V HA 0.770 4.892 4.120 0.003 0.000 0.314 112 V C -2.792 173.506 176.094 0.339 0.000 1.117 112 V CA -2.637 59.905 62.300 0.403 0.000 1.014 112 V CB 1.909 33.873 31.823 0.235 0.000 1.057 112 V HN 0.506 nan 8.190 nan 0.000 0.438 113 P HA 0.356 nan 4.420 nan 0.000 0.286 113 P C 0.187 177.430 177.300 -0.095 0.000 1.269 113 P CA -0.050 62.933 63.100 -0.194 0.000 0.787 113 P CB 1.797 33.335 31.700 -0.271 0.000 0.920 114 V N 2.264 122.107 119.914 -0.119 0.000 3.263 114 V HA 0.256 4.378 4.120 0.003 0.000 0.248 114 V C 0.054 176.089 176.094 -0.098 0.000 1.145 114 V CA 1.136 63.395 62.300 -0.069 0.000 1.107 114 V CB -0.241 31.565 31.823 -0.029 0.000 0.797 114 V HN 0.542 nan 8.190 nan 0.000 0.467 115 N N -0.432 118.172 118.700 -0.160 0.000 2.598 115 N HA 0.369 5.111 4.740 0.003 0.000 0.263 115 N C -1.742 173.651 175.510 -0.195 0.000 1.254 115 N CA -0.388 52.577 53.050 -0.142 0.000 0.863 115 N CB 2.424 40.846 38.487 -0.109 0.000 1.586 115 N HN 0.221 nan 8.380 nan 0.000 0.491 116 I N 1.022 121.506 120.570 -0.144 0.000 2.474 116 I HA 0.503 4.675 4.170 0.003 0.000 0.294 116 I C -0.703 175.355 176.117 -0.098 0.000 1.005 116 I CA -0.285 60.931 61.300 -0.141 0.000 1.113 116 I CB 1.749 39.683 38.000 -0.110 0.000 1.289 116 I HN 0.488 nan 8.210 nan 0.000 0.436 117 T N 4.436 118.934 114.554 -0.093 0.000 2.921 117 T HA 0.479 4.831 4.350 0.003 0.000 0.297 117 T C -1.395 173.276 174.700 -0.048 0.000 1.013 117 T CA -0.413 61.648 62.100 -0.064 0.000 0.990 117 T CB 1.182 70.011 68.868 -0.065 0.000 1.023 117 T HN 0.568 nan 8.240 nan 0.000 0.447 118 S N 4.087 119.767 115.700 -0.034 0.000 2.673 118 S HA 0.399 4.872 4.470 0.003 0.000 0.256 118 S C -0.921 173.667 174.600 -0.020 0.000 1.141 118 S CA -0.768 57.418 58.200 -0.024 0.000 1.109 118 S CB 0.291 63.479 63.200 -0.019 0.000 1.101 118 S HN 0.776 nan 8.310 nan 0.000 0.471 119 K N 3.068 123.457 120.400 -0.018 0.000 2.416 119 K HA 0.437 4.759 4.320 0.003 0.000 0.283 119 K C 0.754 177.346 176.600 -0.014 0.000 1.037 119 K CA 0.067 56.344 56.287 -0.016 0.000 0.995 119 K CB 0.657 33.148 32.500 -0.015 0.000 0.938 119 K HN 0.696 nan 8.250 nan 0.000 0.475 120 A N 2.891 125.703 122.820 -0.013 0.000 2.492 120 A HA 0.008 4.330 4.320 0.003 0.000 0.236 120 A C 0.514 178.091 177.584 -0.011 0.000 1.078 120 A CA 0.309 52.339 52.037 -0.012 0.000 0.773 120 A CB -0.020 18.974 19.000 -0.011 0.000 1.023 120 A HN 0.967 nan 8.150 nan 0.000 0.504 121 D N -1.344 119.049 120.400 -0.011 0.000 2.746 121 D HA -0.142 4.500 4.640 0.003 0.000 0.236 121 D C -0.119 176.174 176.300 -0.012 0.000 1.129 121 D CA 1.611 55.604 54.000 -0.011 0.000 0.691 121 D CB -1.419 39.375 40.800 -0.010 0.000 1.077 121 D HN 1.487 nan 8.370 nan 0.000 0.432 122 S N -1.296 114.397 115.700 -0.012 0.000 2.547 122 S HA 0.503 4.976 4.470 0.003 0.000 0.270 122 S C -0.486 174.107 174.600 -0.013 0.000 1.150 122 S CA -0.987 57.205 58.200 -0.013 0.000 0.850 122 S CB 2.006 65.198 63.200 -0.014 0.000 1.118 122 S HN -0.104 nan 8.310 nan 0.000 0.461 123 D N 1.421 121.812 120.400 -0.014 0.000 2.706 123 D HA 0.351 4.993 4.640 0.003 0.000 0.236 123 D C -0.416 175.877 176.300 -0.011 0.000 1.231 123 D CA 0.272 54.264 54.000 -0.014 0.000 0.828 123 D CB 0.650 41.440 40.800 -0.016 0.000 1.015 123 D HN 0.333 nan 8.370 nan 0.000 0.484 124 V N -0.042 119.866 119.914 -0.010 0.000 2.789 124 V HA 0.426 4.548 4.120 0.003 0.000 0.311 124 V C 0.072 176.163 176.094 -0.005 0.000 1.073 124 V CA -0.500 61.796 62.300 -0.007 0.000 0.921 124 V CB 2.661 34.478 31.823 -0.011 0.000 1.009 124 V HN -0.060 nan 8.190 nan 0.000 0.426 125 T N 3.537 118.092 114.554 0.002 0.000 2.886 125 T HA 0.626 4.978 4.350 0.003 0.000 0.292 125 T C -0.790 173.903 174.700 -0.011 0.000 1.012 125 T CA -0.555 61.542 62.100 -0.005 0.000 0.982 125 T CB 1.992 70.865 68.868 0.008 0.000 1.018 125 T HN 0.740 nan 8.240 nan 0.000 0.451 126 E N 0.778 120.955 120.200 -0.039 0.000 2.393 126 E HA 0.742 5.094 4.350 0.003 0.000 0.265 126 E C -1.256 175.255 176.600 -0.148 0.000 0.941 126 E CA -0.965 55.403 56.400 -0.053 0.000 0.801 126 E CB 2.222 31.904 29.700 -0.030 0.000 1.313 126 E HN 0.233 nan 8.360 nan 0.000 0.435 127 V N 2.250 122.013 119.914 -0.251 0.000 2.487 127 V HA 0.293 4.415 4.120 0.003 0.000 0.298 127 V C -0.514 175.168 176.094 -0.687 0.000 1.028 127 V CA -0.831 61.117 62.300 -0.587 0.000 0.860 127 V CB 1.546 32.731 31.823 -1.062 0.000 0.991 127 V HN 0.608 nan 8.190 nan 0.000 0.427 128 M N 4.111 123.417 119.600 -0.490 0.000 2.162 128 M HA 0.331 4.813 4.480 0.003 0.000 0.356 128 M C -0.704 175.359 176.300 -0.395 0.000 1.303 128 M CA 0.108 55.221 55.300 -0.312 0.000 1.116 128 M CB 0.331 32.843 32.600 -0.148 0.000 1.632 128 M HN 0.605 nan 8.290 nan 0.000 0.469 129 W N 1.789 123.089 121.300 -0.000 0.000 2.578 129 W HA 0.599 5.260 4.660 0.001 0.000 0.353 129 W C 0.035 176.563 176.519 0.016 0.000 1.088 129 W CA -0.426 56.924 57.345 0.008 0.000 1.235 129 W CB 1.140 30.607 29.460 0.012 0.000 1.362 129 W HN 0.496 nan 8.180 nan 0.000 0.592 130 Q N 2.770 122.763 119.800 0.321 0.000 2.284 130 Q HA 0.297 4.639 4.340 0.003 0.000 0.269 130 Q C -2.631 173.484 176.000 0.191 0.000 1.026 130 Q CA -2.080 53.842 55.803 0.198 0.000 0.831 130 Q CB 2.659 31.474 28.738 0.127 0.000 1.322 130 Q HN 0.037 nan 8.270 nan 0.000 0.419 131 P HA -0.002 nan 4.420 nan 0.000 0.271 131 P C 0.226 177.610 177.300 0.139 0.000 1.216 131 P CA 0.013 63.195 63.100 0.137 0.000 0.776 131 P CB 1.110 32.874 31.700 0.106 0.000 0.881 132 V N -0.130 119.886 119.914 0.170 0.000 3.556 132 V HA 0.369 4.491 4.120 0.003 0.000 0.287 132 V C 0.236 176.409 176.094 0.133 0.000 1.422 132 V CA 0.109 62.500 62.300 0.151 0.000 1.038 132 V CB 0.034 31.961 31.823 0.173 0.000 0.850 132 V HN 0.318 nan 8.190 nan 0.000 0.437 133 L N 1.043 122.359 121.223 0.155 0.000 2.493 133 L HA 0.739 5.081 4.340 0.003 0.000 0.265 133 L C -0.926 176.019 176.870 0.126 0.000 0.954 133 L CA -0.622 54.290 54.840 0.121 0.000 0.844 133 L CB 2.093 44.214 42.059 0.104 0.000 1.302 133 L HN 0.279 nan 8.230 nan 0.000 0.405 134 R N 3.902 124.459 120.500 0.094 0.000 2.673 134 R HA 0.746 5.088 4.340 0.003 0.000 0.281 134 R C -1.506 174.840 176.300 0.077 0.000 0.991 134 R CA -0.804 55.349 56.100 0.088 0.000 0.896 134 R CB 2.037 32.379 30.300 0.070 0.000 1.201 134 R HN 0.850 nan 8.270 nan 0.000 0.457 135 R N 2.019 122.570 120.500 0.085 0.000 2.668 135 R HA 0.490 4.832 4.340 0.003 0.000 0.272 135 R C -0.800 175.547 176.300 0.079 0.000 1.019 135 R CA 0.374 56.519 56.100 0.074 0.000 0.894 135 R CB 1.856 32.204 30.300 0.080 0.000 1.228 135 R HN 0.872 nan 8.270 nan 0.000 0.460 136 G N 2.082 110.918 108.800 0.060 0.000 2.804 136 G HA2 -0.273 3.689 3.960 0.003 0.000 0.230 136 G HA3 -0.273 3.689 3.960 0.003 0.000 0.230 136 G C -0.429 174.501 174.900 0.050 0.000 1.386 136 G CA -0.066 45.069 45.100 0.058 0.000 0.875 136 G HN 0.665 nan 8.290 nan 0.000 0.557 137 R N 0.190 120.718 120.500 0.047 0.000 2.642 137 R HA 0.349 4.691 4.340 0.003 0.000 0.435 137 R C 1.889 178.232 176.300 0.070 0.000 1.046 137 R CA 0.360 56.476 56.100 0.025 0.000 1.103 137 R CB 0.703 30.985 30.300 -0.031 0.000 1.425 137 R HN 0.773 nan 8.270 nan 0.000 0.586 138 G N 0.708 109.582 108.800 0.123 0.000 2.511 138 G HA2 0.058 4.020 3.960 0.003 0.000 0.217 138 G HA3 0.058 4.020 3.960 0.003 0.000 0.217 138 G C 0.466 175.471 174.900 0.174 0.000 1.133 138 G CA 0.512 45.727 45.100 0.192 0.000 0.792 138 G HN 0.040 nan 8.290 nan 0.000 0.539 139 L N -0.502 120.771 121.223 0.083 0.000 2.431 139 L HA 0.618 4.960 4.340 0.003 0.000 0.266 139 L C -1.001 175.885 176.870 0.027 0.000 0.978 139 L CA -0.843 53.958 54.840 -0.065 0.000 0.822 139 L CB 2.846 44.682 42.059 -0.372 0.000 1.310 139 L HN 0.006 nan 8.230 nan 0.000 0.409 140 E N 1.619 121.850 120.200 0.051 0.000 2.256 140 E HA 0.719 5.071 4.350 0.003 0.000 0.268 140 E C -1.186 175.421 176.600 0.012 0.000 0.877 140 E CA -0.602 55.846 56.400 0.080 0.000 0.757 140 E CB 2.091 31.925 29.700 0.224 0.000 1.183 140 E HN 0.672 nan 8.360 nan 0.000 0.418 141 A N 3.639 126.472 122.820 0.022 0.000 2.354 141 A HA 0.409 4.731 4.320 0.003 0.000 0.269 141 A C -0.346 177.281 177.584 0.071 0.000 1.109 141 A CA -0.273 51.790 52.037 0.044 0.000 0.800 141 A CB 0.861 19.915 19.000 0.091 0.000 1.045 141 A HN 0.519 nan 8.150 nan 0.000 0.489 142 Q N 1.747 121.592 119.800 0.074 0.000 3.244 142 Q HA 0.471 4.813 4.340 0.003 0.000 0.249 142 Q C 0.564 176.609 176.000 0.075 0.000 0.951 142 Q CA 0.787 56.630 55.803 0.067 0.000 0.740 142 Q CB 0.254 29.021 28.738 0.048 0.000 1.334 142 Q HN 1.997 nan 8.270 nan 0.000 0.448 143 G N 2.660 111.513 108.800 0.088 0.000 2.620 143 G HA2 -0.429 3.533 3.960 0.003 0.000 0.315 143 G HA3 -0.429 3.533 3.960 0.003 0.000 0.315 143 G C 0.546 175.518 174.900 0.121 0.000 1.179 143 G CA 0.559 45.703 45.100 0.073 0.000 0.971 143 G HN 0.704 nan 8.290 nan 0.000 0.544 144 D N 1.219 121.668 120.400 0.081 0.000 2.355 144 D HA 0.232 4.874 4.640 0.003 0.000 0.218 144 D C 1.268 177.692 176.300 0.205 0.000 1.004 144 D CA 1.314 55.377 54.000 0.106 0.000 0.880 144 D CB -0.212 40.603 40.800 0.024 0.000 0.911 144 D HN 1.037 nan 8.370 nan 0.000 0.528 145 I N -3.068 117.592 120.570 0.149 0.000 3.206 145 I HA 0.628 4.800 4.170 0.003 0.000 0.313 145 I C -1.018 175.124 176.117 0.041 0.000 1.103 145 I CA -1.585 59.766 61.300 0.085 0.000 0.985 145 I CB 2.391 40.397 38.000 0.011 0.000 1.240 145 I HN -0.291 nan 8.210 nan 0.000 0.464 146 V N 2.297 122.178 119.914 -0.055 0.000 2.488 146 V HA 0.512 4.634 4.120 0.003 0.000 0.293 146 V C -0.217 175.733 176.094 -0.240 0.000 1.027 146 V CA -0.513 61.696 62.300 -0.151 0.000 0.862 146 V CB 1.281 32.961 31.823 -0.237 0.000 1.008 146 V HN 0.655 nan 8.190 nan 0.000 0.428 147 R N 2.884 123.239 120.500 -0.242 0.000 2.265 147 R HA 0.576 4.918 4.340 0.003 0.000 0.314 147 R C -0.557 175.414 176.300 -0.548 0.000 1.053 147 R CA -0.396 55.466 56.100 -0.396 0.000 0.931 147 R CB 1.660 31.701 30.300 -0.433 0.000 1.024 147 R HN 0.541 nan 8.270 nan 0.000 0.457 148 V N 3.507 123.087 119.914 -0.558 0.000 2.649 148 V HA 0.052 4.174 4.120 0.003 0.000 0.292 148 V C 0.151 175.897 176.094 -0.580 0.000 1.055 148 V CA 0.188 62.200 62.300 -0.480 0.000 1.023 148 V CB 1.183 32.791 31.823 -0.358 0.000 0.992 148 V HN 0.901 nan 8.190 nan 0.000 0.480 149 W N -0.098 121.153 121.300 -0.081 0.000 3.063 149 W HA 0.255 4.919 4.660 0.007 0.000 0.246 149 W C -0.038 176.485 176.519 0.007 0.000 1.145 149 W CA -0.313 57.014 57.345 -0.030 0.000 1.510 149 W CB 0.552 29.993 29.460 -0.030 0.000 0.904 149 W HN 0.424 nan 8.180 nan 0.000 0.679 150 D N 0.519 121.071 120.400 0.253 0.000 2.280 150 D HA 0.210 4.852 4.640 0.003 0.000 0.236 150 D C -0.067 176.331 176.300 0.163 0.000 1.082 150 D CA -0.009 54.108 54.000 0.194 0.000 0.834 150 D CB 1.390 42.303 40.800 0.189 0.000 1.100 150 D HN -0.323 nan 8.370 nan 0.000 0.486 151 T N 1.103 115.712 114.554 0.091 0.000 2.940 151 T HA 0.548 4.900 4.350 0.003 0.000 0.309 151 T C 0.678 175.370 174.700 -0.013 0.000 1.056 151 T CA 0.004 62.101 62.100 -0.005 0.000 1.137 151 T CB 0.846 69.699 68.868 -0.026 0.000 0.976 151 T HN 0.582 nan 8.240 nan 0.000 0.547 152 G N 1.413 110.147 108.800 -0.111 0.000 2.317 152 G HA2 0.372 4.334 3.960 0.003 0.000 0.293 152 G HA3 0.372 4.334 3.960 0.003 0.000 0.293 152 G C -1.856 172.989 174.900 -0.092 0.000 1.287 152 G CA -0.987 44.050 45.100 -0.106 0.000 0.850 152 G HN 0.606 nan 8.290 nan 0.000 0.515 153 I N 0.617 121.111 120.570 -0.126 0.000 2.353 153 I HA 0.484 4.656 4.170 0.003 0.000 0.293 153 I C -0.950 175.037 176.117 -0.216 0.000 0.992 153 I CA -0.455 60.831 61.300 -0.023 0.000 1.268 153 I CB 0.860 38.864 38.000 0.006 0.000 1.387 153 I HN 0.431 nan 8.210 nan 0.000 0.478 154 Y N 4.970 125.336 120.300 0.111 0.000 2.391 154 Y HA 0.358 4.910 4.550 0.003 0.000 0.341 154 Y C -0.093 175.892 175.900 0.141 0.000 0.965 154 Y CA -0.971 57.217 58.100 0.145 0.000 1.067 154 Y CB 2.171 40.770 38.460 0.232 0.000 1.199 154 Y HN 0.391 nan 8.280 nan 0.000 0.450 155 L N 4.484 125.852 121.223 0.241 0.000 2.360 155 L HA 0.422 4.764 4.340 0.003 0.000 0.276 155 L C -1.467 175.536 176.870 0.221 0.000 1.121 155 L CA -0.012 54.940 54.840 0.186 0.000 0.845 155 L CB 0.017 42.160 42.059 0.141 0.000 1.143 155 L HN 0.534 nan 8.230 nan 0.000 0.452 156 L N 7.036 128.360 121.223 0.168 0.000 2.341 156 L HA 0.571 4.913 4.340 0.003 0.000 0.278 156 L C -0.908 175.938 176.870 -0.039 0.000 1.005 156 L CA -0.213 54.585 54.840 -0.070 0.000 0.818 156 L CB 1.535 43.689 42.059 0.158 0.000 1.259 156 L HN 0.660 nan 8.230 nan 0.000 0.418 157 Y N 1.005 121.178 120.300 -0.211 0.000 2.576 157 Y HA 0.883 5.435 4.550 0.003 0.000 0.346 157 Y C -0.476 175.291 175.900 -0.222 0.000 1.018 157 Y CA -1.291 56.668 58.100 -0.235 0.000 1.050 157 Y CB 2.123 40.511 38.460 -0.121 0.000 1.280 157 Y HN 0.464 nan 8.280 nan 0.000 0.474 158 S N 1.859 117.475 115.700 -0.141 0.000 2.592 158 S HA 0.389 4.861 4.470 0.003 0.000 0.275 158 S C -1.967 172.484 174.600 -0.250 0.000 1.169 158 S CA -0.550 57.554 58.200 -0.161 0.000 0.958 158 S CB 1.575 64.753 63.200 -0.037 0.000 1.095 158 S HN 0.993 nan 8.310 nan 0.000 0.471 159 Q N 3.506 123.085 119.800 -0.368 0.000 2.356 159 Q HA 0.768 5.110 4.340 0.003 0.000 0.270 159 Q C -1.904 173.924 176.000 -0.286 0.000 1.058 159 Q CA -0.733 54.859 55.803 -0.352 0.000 0.802 159 Q CB 2.067 30.424 28.738 -0.635 0.000 1.303 159 Q HN 0.609 nan 8.270 nan 0.000 0.444 160 V N 3.978 123.779 119.914 -0.188 0.000 2.656 160 V HA 0.436 4.558 4.120 0.003 0.000 0.307 160 V C -1.079 174.689 176.094 -0.543 0.000 1.051 160 V CA -0.884 61.179 62.300 -0.395 0.000 0.893 160 V CB 1.719 33.247 31.823 -0.493 0.000 0.999 160 V HN 0.741 nan 8.190 nan 0.000 0.426 161 L N 5.727 126.654 121.223 -0.494 0.000 2.265 161 L HA 0.696 5.038 4.340 0.003 0.000 0.289 161 L C -1.042 175.603 176.870 -0.375 0.000 1.033 161 L CA 0.227 54.902 54.840 -0.276 0.000 0.814 161 L CB 0.433 42.446 42.059 -0.076 0.000 1.203 161 L HN 0.434 nan 8.230 nan 0.000 0.423 162 F N 3.774 123.797 119.950 0.123 0.000 2.523 162 F HA 0.423 4.952 4.527 0.004 0.000 0.329 162 F C 1.101 177.028 175.800 0.213 0.000 1.061 162 F CA -0.394 57.681 58.000 0.125 0.000 0.967 162 F CB 1.297 40.339 39.000 0.071 0.000 1.218 162 F HN 0.621 nan 8.300 nan 0.000 0.480 163 H N -0.476 118.733 119.070 0.232 0.000 3.230 163 H HA 0.172 4.730 4.556 0.004 0.000 0.259 163 H C -0.562 174.742 175.328 -0.040 0.000 1.195 163 H CA -0.261 55.806 56.048 0.032 0.000 1.112 163 H CB 0.433 30.210 29.762 0.026 0.000 1.638 163 H HN 0.613 nan 8.280 nan 0.000 0.624 164 D N 1.261 121.620 120.400 -0.069 0.000 2.390 164 D HA -0.082 4.560 4.640 0.003 0.000 0.236 164 D C 0.802 176.983 176.300 -0.200 0.000 1.189 164 D CA 0.368 54.272 54.000 -0.160 0.000 0.887 164 D CB 2.783 43.548 40.800 -0.057 0.000 1.198 164 D HN 0.105 nan 8.370 nan 0.000 0.444 165 V N 1.544 121.341 119.914 -0.195 0.000 3.621 165 V HA -0.048 4.074 4.120 0.003 0.000 0.285 165 V C 0.880 176.913 176.094 -0.101 0.000 1.346 165 V CA 0.519 62.728 62.300 -0.151 0.000 1.104 165 V CB 0.640 32.371 31.823 -0.154 0.000 0.913 165 V HN 0.487 nan 8.190 nan 0.000 0.432 166 T N 0.801 115.297 114.554 -0.096 0.000 2.855 166 T HA 0.400 4.752 4.350 0.003 0.000 0.290 166 T C 1.066 175.720 174.700 -0.078 0.000 0.941 166 T CA 0.811 62.865 62.100 -0.077 0.000 1.030 166 T CB -0.539 68.287 68.868 -0.070 0.000 0.935 166 T HN 0.847 nan 8.240 nan 0.000 0.564 167 F N 1.610 121.521 119.950 -0.065 0.000 2.286 167 F HA -0.313 4.216 4.527 0.003 0.000 0.536 167 F C 1.033 176.789 175.800 -0.073 0.000 0.748 167 F CA 1.914 59.878 58.000 -0.060 0.000 1.405 167 F CB -2.014 36.955 39.000 -0.052 0.000 1.276 167 F HN 0.925 nan 8.300 nan 0.000 0.243 168 T N 1.452 115.949 114.554 -0.095 0.000 3.395 168 T HA 0.562 4.914 4.350 0.003 0.000 0.330 168 T C -0.746 173.844 174.700 -0.184 0.000 1.076 168 T CA 0.121 62.148 62.100 -0.121 0.000 1.070 168 T CB 0.374 69.190 68.868 -0.086 0.000 1.119 168 T HN 1.058 nan 8.240 nan 0.000 0.462 169 M N 2.623 122.041 119.600 -0.303 0.000 2.799 169 M HA 0.927 5.409 4.480 0.003 0.000 0.274 169 M C 1.025 176.995 176.300 -0.551 0.000 1.137 169 M CA -0.264 54.716 55.300 -0.533 0.000 0.897 169 M CB 1.001 33.021 32.600 -0.968 0.000 1.567 169 M HN 1.059 nan 8.290 nan 0.000 0.536 170 G N 0.429 108.797 108.800 -0.720 0.000 2.362 170 G HA2 0.328 4.290 3.960 0.003 0.000 0.288 170 G HA3 0.328 4.290 3.960 0.003 0.000 0.288 170 G C -2.188 172.753 174.900 0.068 0.000 1.305 170 G CA -0.629 44.326 45.100 -0.242 0.000 0.910 170 G HN 0.841 nan 8.290 nan 0.000 0.518 171 Q N -1.073 118.799 119.800 0.121 0.000 2.456 171 Q HA 0.699 5.041 4.340 0.003 0.000 0.284 171 Q C -1.735 174.261 176.000 -0.006 0.000 1.061 171 Q CA -0.983 54.881 55.803 0.102 0.000 0.799 171 Q CB 2.267 31.098 28.738 0.156 0.000 1.445 171 Q HN 1.041 nan 8.270 nan 0.000 0.411 172 V N 1.375 121.253 119.914 -0.061 0.000 2.407 172 V HA 0.359 4.481 4.120 0.003 0.000 0.291 172 V C -0.353 175.592 176.094 -0.249 0.000 1.018 172 V CA -0.762 61.451 62.300 -0.146 0.000 0.842 172 V CB 1.587 33.351 31.823 -0.098 0.000 0.996 172 V HN 0.617 nan 8.190 nan 0.000 0.426 173 V N 4.390 124.007 119.914 -0.495 0.000 2.383 173 V HA 0.583 4.705 4.120 0.003 0.000 0.275 173 V C 0.255 176.041 176.094 -0.512 0.000 1.036 173 V CA 0.072 61.999 62.300 -0.622 0.000 0.889 173 V CB 1.500 32.587 31.823 -1.226 0.000 0.985 173 V HN 0.940 nan 8.190 nan 0.000 0.459 174 S N 4.639 120.144 115.700 -0.325 0.000 2.570 174 S HA 0.734 5.206 4.470 0.003 0.000 0.286 174 S C -0.532 173.951 174.600 -0.195 0.000 1.099 174 S CA -1.030 57.024 58.200 -0.243 0.000 0.913 174 S CB 2.102 65.204 63.200 -0.163 0.000 1.085 174 S HN 0.873 nan 8.310 nan 0.000 0.480 175 R N 0.735 121.136 120.500 -0.165 0.000 2.637 175 R HA 0.677 5.019 4.340 0.003 0.000 0.291 175 R C -1.374 174.872 176.300 -0.090 0.000 0.963 175 R CA -0.753 55.276 56.100 -0.117 0.000 0.901 175 R CB 1.373 31.617 30.300 -0.093 0.000 1.160 175 R HN 0.590 nan 8.270 nan 0.000 0.457 176 E N 1.335 121.484 120.200 -0.084 0.000 2.224 176 E HA 0.530 4.882 4.350 0.003 0.000 0.265 176 E C -0.944 175.611 176.600 -0.075 0.000 0.878 176 E CA -1.177 55.180 56.400 -0.072 0.000 0.759 176 E CB 2.445 32.102 29.700 -0.071 0.000 1.164 176 E HN 0.891 nan 8.360 nan 0.000 0.414 177 G N 1.750 110.511 108.800 -0.065 0.000 2.750 177 G HA2 0.275 4.237 3.960 0.003 0.000 0.298 177 G HA3 0.275 4.237 3.960 0.003 0.000 0.298 177 G C -0.703 174.154 174.900 -0.071 0.000 1.412 177 G CA -0.704 44.353 45.100 -0.073 0.000 1.078 177 G HN 0.546 nan 8.290 nan 0.000 0.573 178 Q N 0.174 119.932 119.800 -0.070 0.000 2.470 178 Q HA -0.192 4.150 4.340 0.003 0.000 0.294 178 Q C 1.397 177.367 176.000 -0.051 0.000 1.356 178 Q CA 1.347 57.112 55.803 -0.063 0.000 0.805 178 Q CB -1.552 27.139 28.738 -0.079 0.000 1.157 178 Q HN 2.607 nan 8.270 nan 0.000 0.431 179 G N -0.139 108.634 108.800 -0.045 0.000 2.175 179 G HA2 -0.371 3.591 3.960 0.003 0.000 0.265 179 G HA3 -0.371 3.591 3.960 0.003 0.000 0.265 179 G C -0.012 174.867 174.900 -0.036 0.000 0.979 179 G CA 0.718 45.795 45.100 -0.037 0.000 0.663 179 G HN 0.384 nan 8.290 nan 0.000 0.533 180 R N -0.268 120.208 120.500 -0.040 0.000 2.439 180 R HA 0.579 4.921 4.340 0.003 0.000 0.310 180 R C 0.275 176.552 176.300 -0.038 0.000 0.955 180 R CA -0.859 55.220 56.100 -0.035 0.000 0.853 180 R CB 1.614 31.895 30.300 -0.033 0.000 1.171 180 R HN 0.271 nan 8.270 nan 0.000 0.449 181 R N 1.992 122.470 120.500 -0.037 0.000 2.410 181 R HA 0.209 4.551 4.340 0.003 0.000 0.288 181 R C -0.742 175.534 176.300 -0.040 0.000 1.051 181 R CA -0.180 55.893 56.100 -0.044 0.000 1.021 181 R CB 1.138 31.411 30.300 -0.045 0.000 1.032 181 R HN 0.660 nan 8.270 nan 0.000 0.481 182 E N 2.170 122.338 120.200 -0.053 0.000 2.275 182 E HA 0.208 4.560 4.350 0.003 0.000 0.270 182 E C -1.459 175.083 176.600 -0.097 0.000 0.882 182 E CA -0.651 55.718 56.400 -0.052 0.000 0.758 182 E CB 2.161 31.845 29.700 -0.026 0.000 1.195 182 E HN 0.554 nan 8.360 nan 0.000 0.419 183 T N 4.943 119.440 114.554 -0.094 0.000 2.743 183 T HA 0.254 4.606 4.350 0.003 0.000 0.293 183 T C 1.274 175.872 174.700 -0.170 0.000 0.945 183 T CA -0.224 61.792 62.100 -0.140 0.000 1.030 183 T CB 0.659 69.469 68.868 -0.097 0.000 0.912 183 T HN 0.438 nan 8.240 nan 0.000 0.483 184 L N 2.796 123.826 121.223 -0.322 0.000 2.130 184 L HA 0.353 4.695 4.340 0.003 0.000 0.200 184 L C 0.239 177.052 176.870 -0.096 0.000 1.075 184 L CA 0.651 55.208 54.840 -0.472 0.000 0.768 184 L CB 0.027 41.518 42.059 -0.947 0.000 0.933 184 L HN 0.683 nan 8.230 nan 0.000 0.451 185 F N -2.404 117.453 119.950 -0.155 0.000 2.719 185 F HA 0.656 5.184 4.527 0.001 0.000 0.309 185 F C -0.804 174.979 175.800 -0.029 0.000 1.138 185 F CA -1.471 56.518 58.000 -0.018 0.000 0.943 185 F CB 1.094 40.141 39.000 0.078 0.000 1.304 185 F HN -0.300 nan 8.300 nan 0.000 0.445 186 R N 0.644 121.267 120.500 0.205 0.000 2.854 186 R HA 0.769 5.111 4.340 0.003 0.000 0.271 186 R C -1.823 174.595 176.300 0.195 0.000 0.996 186 R CA -1.002 55.167 56.100 0.114 0.000 0.961 186 R CB 2.127 32.455 30.300 0.048 0.000 1.182 186 R HN 0.939 nan 8.270 nan 0.000 0.479 187 c N 2.643 121.329 118.600 0.143 0.000 2.441 187 c HA 0.650 5.222 4.570 0.003 0.000 0.318 187 c C -1.152 172.978 174.090 0.066 0.000 1.222 187 c CA -0.516 55.893 56.329 0.134 0.000 1.474 187 c CB 0.204 42.819 42.510 0.175 0.000 2.125 187 c HN 0.652 nan 8.230 nan 0.000 0.479 188 I N 6.243 126.837 120.570 0.039 0.000 2.418 188 I HA 0.563 4.735 4.170 0.003 0.000 0.287 188 I C -0.125 175.975 176.117 -0.027 0.000 1.008 188 I CA -0.154 61.134 61.300 -0.019 0.000 1.104 188 I CB 1.102 39.093 38.000 -0.014 0.000 1.264 188 I HN 0.367 nan 8.210 nan 0.000 0.438 189 R N 3.660 124.102 120.500 -0.096 0.000 2.337 189 R HA 0.388 4.730 4.340 0.003 0.000 0.319 189 R C -0.402 175.838 176.300 -0.101 0.000 0.954 189 R CA -0.720 55.336 56.100 -0.073 0.000 0.840 189 R CB 1.782 32.045 30.300 -0.062 0.000 1.164 189 R HN 0.647 nan 8.270 nan 0.000 0.472 190 S N 3.963 119.631 115.700 -0.053 0.000 2.537 190 S HA 0.222 4.694 4.470 0.003 0.000 0.286 190 S C 0.273 174.848 174.600 -0.042 0.000 1.299 190 S CA -0.205 57.965 58.200 -0.050 0.000 1.067 190 S CB 0.192 63.376 63.200 -0.026 0.000 0.864 190 S HN 0.341 nan 8.310 nan 0.000 0.494 191 M N 5.869 125.435 119.600 -0.055 0.000 2.472 191 M HA 0.494 4.976 4.480 0.003 0.000 0.331 191 M C -2.063 174.218 176.300 -0.032 0.000 1.170 191 M CA -2.684 52.592 55.300 -0.039 0.000 1.009 191 M CB 0.758 33.320 32.600 -0.063 0.000 1.672 191 M HN 0.507 nan 8.290 nan 0.000 0.453 192 P HA 0.347 nan 4.420 nan 0.000 0.282 192 P C 0.064 177.343 177.300 -0.034 0.000 1.287 192 P CA -0.310 62.779 63.100 -0.017 0.000 0.792 192 P CB 0.404 32.105 31.700 0.001 0.000 1.163 193 S N -2.708 112.975 115.700 -0.028 0.000 2.503 193 S HA 0.049 4.521 4.470 0.003 0.000 0.215 193 S C 0.507 175.085 174.600 -0.035 0.000 1.003 193 S CA 0.090 58.268 58.200 -0.036 0.000 0.910 193 S CB -0.490 62.694 63.200 -0.027 0.000 0.790 193 S HN 0.470 nan 8.310 nan 0.000 0.514 194 D N 2.899 123.285 120.400 -0.022 0.000 2.316 194 D HA 0.351 4.993 4.640 0.003 0.000 0.245 194 D C -1.830 174.457 176.300 -0.022 0.000 1.171 194 D CA -2.427 51.566 54.000 -0.012 0.000 0.856 194 D CB 1.398 42.203 40.800 0.007 0.000 1.090 194 D HN -0.104 nan 8.370 nan 0.000 0.476 195 P HA -0.135 nan 4.420 nan 0.000 0.217 195 P C 0.465 177.792 177.300 0.046 0.000 1.148 195 P CA 0.949 64.035 63.100 -0.023 0.000 0.834 195 P CB 0.290 31.993 31.700 0.005 0.000 0.783 196 D N -1.452 118.983 120.400 0.059 0.000 2.312 196 D HA -0.041 4.601 4.640 0.003 0.000 0.211 196 D C 1.783 178.163 176.300 0.132 0.000 0.964 196 D CA 0.772 54.837 54.000 0.110 0.000 0.877 196 D CB -0.186 40.672 40.800 0.097 0.000 0.924 196 D HN 0.270 nan 8.370 nan 0.000 0.515 197 R N 0.094 120.637 120.500 0.071 0.000 2.308 197 R HA 0.296 4.638 4.340 0.003 0.000 0.202 197 R C 0.938 177.277 176.300 0.065 0.000 0.898 197 R CA 0.053 56.211 56.100 0.096 0.000 1.046 197 R CB 0.608 30.946 30.300 0.063 0.000 1.026 197 R HN -0.091 nan 8.270 nan 0.000 0.512 198 A N 1.306 124.095 122.820 -0.052 0.000 2.958 198 A HA 0.142 4.464 4.320 0.003 0.000 0.247 198 A C -0.848 176.693 177.584 -0.071 0.000 1.679 198 A CA 0.076 52.071 52.037 -0.070 0.000 1.345 198 A CB -0.681 18.228 19.000 -0.151 0.000 1.013 198 A HN 0.188 nan 8.150 nan 0.000 0.641 199 Y N 0.289 120.711 120.300 0.203 0.000 2.364 199 Y HA 0.539 5.091 4.550 0.003 0.000 0.340 199 Y C 0.099 176.089 175.900 0.150 0.000 0.975 199 Y CA -0.826 57.383 58.100 0.181 0.000 1.089 199 Y CB 1.878 40.393 38.460 0.093 0.000 1.192 199 Y HN 0.411 nan 8.280 nan 0.000 0.454 200 N N 0.922 119.825 118.700 0.340 0.000 2.431 200 N HA 0.218 4.960 4.740 0.003 0.000 0.275 200 N C -1.376 174.322 175.510 0.315 0.000 1.091 200 N CA -0.518 52.694 53.050 0.270 0.000 0.922 200 N CB 2.270 40.885 38.487 0.213 0.000 1.666 200 N HN 0.629 nan 8.380 nan 0.000 0.484 201 S N 0.018 115.858 115.700 0.233 0.000 2.687 201 S HA 0.708 5.180 4.470 0.003 0.000 0.283 201 S C -0.283 174.470 174.600 0.256 0.000 1.170 201 S CA -0.510 57.816 58.200 0.209 0.000 1.008 201 S CB 1.652 64.932 63.200 0.133 0.000 1.026 201 S HN 0.578 nan 8.310 nan 0.000 0.541 202 c N 2.369 121.131 118.600 0.271 0.000 2.505 202 c HA 0.656 5.228 4.570 0.003 0.000 0.342 202 c C -1.695 172.534 174.090 0.233 0.000 1.121 202 c CA -0.576 55.919 56.329 0.277 0.000 1.306 202 c CB 0.011 42.741 42.510 0.367 0.000 1.897 202 c HN 0.923 nan 8.230 nan 0.000 0.446 203 Y N 4.268 124.621 120.300 0.089 0.000 2.350 203 Y HA 0.708 5.261 4.550 0.005 0.000 0.338 203 Y C -0.149 175.792 175.900 0.069 0.000 0.961 203 Y CA 0.118 58.253 58.100 0.058 0.000 1.100 203 Y CB 1.560 40.043 38.460 0.037 0.000 1.179 203 Y HN 0.668 nan 8.280 nan 0.000 0.454 204 S N 3.944 119.471 115.700 -0.287 0.000 2.627 204 S HA 0.972 5.444 4.470 0.003 0.000 0.283 204 S C -1.567 172.574 174.600 -0.765 0.000 1.127 204 S CA -0.030 57.985 58.200 -0.309 0.000 0.863 204 S CB 1.367 64.554 63.200 -0.022 0.000 1.121 204 S HN 1.211 nan 8.310 nan 0.000 0.479 205 A N 0.825 123.159 122.820 -0.809 0.000 2.605 205 A HA 0.896 5.218 4.320 0.003 0.000 0.294 205 A C -0.322 176.889 177.584 -0.622 0.000 1.062 205 A CA -0.161 51.424 52.037 -0.754 0.000 0.682 205 A CB 1.088 19.948 19.000 -0.233 0.000 1.278 205 A HN 1.547 nan 8.150 nan 0.000 0.410 206 G N -0.830 107.745 108.800 -0.375 0.000 2.646 206 G HA2 0.605 4.567 3.960 0.003 0.000 0.291 206 G HA3 0.605 4.567 3.960 0.003 0.000 0.291 206 G C -1.769 172.909 174.900 -0.370 0.000 1.445 206 G CA -0.399 44.528 45.100 -0.289 0.000 0.814 206 G HN 1.226 nan 8.290 nan 0.000 0.495 207 V N 0.783 120.280 119.914 -0.696 0.000 2.383 207 V HA 0.712 4.835 4.120 0.003 0.000 0.275 207 V C -0.867 174.751 176.094 -0.792 0.000 1.036 207 V CA -0.148 61.864 62.300 -0.481 0.000 0.889 207 V CB 0.280 31.952 31.823 -0.252 0.000 0.985 207 V HN 0.503 nan 8.190 nan 0.000 0.459 208 F N 2.055 122.095 119.950 0.150 0.000 2.601 208 F HA 0.416 4.944 4.527 0.002 0.000 0.309 208 F C -0.119 175.807 175.800 0.211 0.000 1.089 208 F CA -0.998 57.105 58.000 0.173 0.000 0.940 208 F CB 1.456 40.562 39.000 0.178 0.000 1.273 208 F HN 0.475 nan 8.300 nan 0.000 0.450 209 H N 3.264 122.493 119.070 0.265 0.000 2.944 209 H HA 0.535 5.092 4.556 0.002 0.000 0.278 209 H C -1.128 174.264 175.328 0.106 0.000 1.083 209 H CA 0.103 56.223 56.048 0.121 0.000 1.479 209 H CB 0.291 30.067 29.762 0.025 0.000 1.486 209 H HN 0.473 nan 8.280 nan 0.000 0.493 210 L N 5.937 127.076 121.223 -0.140 0.000 2.313 210 L HA 0.327 4.669 4.340 0.003 0.000 0.283 210 L C -0.108 176.566 176.870 -0.327 0.000 1.013 210 L CA -0.837 53.925 54.840 -0.129 0.000 0.816 210 L CB 1.338 43.373 42.059 -0.039 0.000 1.236 210 L HN 0.737 nan 8.230 nan 0.000 0.419 211 H N 1.056 120.028 119.070 -0.163 0.000 2.482 211 H HA 0.170 4.727 4.556 0.002 0.000 0.344 211 H C -0.115 175.146 175.328 -0.111 0.000 1.151 211 H CA -0.305 55.666 56.048 -0.128 0.000 1.300 211 H CB 1.075 30.799 29.762 -0.064 0.000 1.494 211 H HN 0.494 nan 8.280 nan 0.000 0.542 212 Q N 1.413 121.248 119.800 0.059 0.000 2.286 212 Q HA 0.084 4.426 4.340 0.003 0.000 0.290 212 Q C 0.642 176.586 176.000 -0.094 0.000 1.049 212 Q CA 0.938 56.734 55.803 -0.013 0.000 0.923 212 Q CB 0.110 28.892 28.738 0.073 0.000 1.183 212 Q HN 1.038 nan 8.270 nan 0.000 0.383 213 G N 3.431 112.062 108.800 -0.282 0.000 2.195 213 G HA2 -0.206 3.756 3.960 0.003 0.000 0.246 213 G HA3 -0.206 3.756 3.960 0.003 0.000 0.246 213 G C -0.533 174.208 174.900 -0.266 0.000 0.984 213 G CA 0.087 44.996 45.100 -0.318 0.000 0.633 213 G HN 0.713 nan 8.290 nan 0.000 0.525 214 D N 0.169 120.435 120.400 -0.223 0.000 2.372 214 D HA 0.526 5.168 4.640 0.003 0.000 0.243 214 D C 0.629 176.794 176.300 -0.224 0.000 1.121 214 D CA 0.164 54.060 54.000 -0.174 0.000 0.898 214 D CB 1.088 41.818 40.800 -0.116 0.000 1.202 214 D HN 0.288 nan 8.370 nan 0.000 0.428 215 I N 2.853 123.321 120.570 -0.170 0.000 2.339 215 I HA 0.187 4.359 4.170 0.003 0.000 0.290 215 I C -0.394 175.645 176.117 -0.128 0.000 0.994 215 I CA -0.678 60.527 61.300 -0.158 0.000 1.191 215 I CB 1.076 39.002 38.000 -0.123 0.000 1.343 215 I HN 0.053 nan 8.210 nan 0.000 0.458 216 I N 5.962 126.454 120.570 -0.129 0.000 2.336 216 I HA 0.333 4.505 4.170 0.003 0.000 0.292 216 I C 0.427 176.511 176.117 -0.055 0.000 0.991 216 I CA -0.185 61.060 61.300 -0.091 0.000 1.227 216 I CB 1.405 39.377 38.000 -0.045 0.000 1.366 216 I HN 0.523 nan 8.210 nan 0.000 0.466 217 T N 3.379 117.895 114.554 -0.065 0.000 2.907 217 T HA 0.786 5.138 4.350 0.003 0.000 0.292 217 T C -0.720 173.953 174.700 -0.046 0.000 1.043 217 T CA -0.704 61.382 62.100 -0.022 0.000 1.003 217 T CB 2.246 71.095 68.868 -0.031 0.000 1.084 217 T HN 0.168 nan 8.240 nan 0.000 0.483 218 V N 2.481 122.418 119.914 0.039 0.000 2.482 218 V HA 0.555 4.677 4.120 0.003 0.000 0.295 218 V C -0.444 175.685 176.094 0.058 0.000 1.026 218 V CA -0.760 61.559 62.300 0.031 0.000 0.856 218 V CB 1.557 33.468 31.823 0.148 0.000 1.001 218 V HN 0.912 nan 8.190 nan 0.000 0.424 219 K N 4.511 124.916 120.400 0.009 0.000 2.371 219 K HA 0.719 5.041 4.320 0.003 0.000 0.251 219 K C -1.524 175.097 176.600 0.035 0.000 0.934 219 K CA -0.901 55.395 56.287 0.016 0.000 0.798 219 K CB 2.891 35.385 32.500 -0.011 0.000 1.204 219 K HN 0.406 nan 8.250 nan 0.000 0.427 220 I N 3.584 124.187 120.570 0.055 0.000 2.339 220 I HA 0.221 4.393 4.170 0.003 0.000 0.290 220 I C -2.066 174.075 176.117 0.039 0.000 0.994 220 I CA -2.384 58.970 61.300 0.090 0.000 1.191 220 I CB 1.479 39.584 38.000 0.176 0.000 1.343 220 I HN 0.355 nan 8.210 nan 0.000 0.458 221 P HA 0.177 nan 4.420 nan 0.000 0.237 221 P C -0.582 176.710 177.300 -0.014 0.000 1.723 221 P CA -0.024 63.070 63.100 -0.010 0.000 0.882 221 P CB -0.034 31.651 31.700 -0.023 0.000 1.810 222 R N 0.220 120.720 120.500 -0.001 0.000 2.854 222 R HA 0.720 5.062 4.340 0.003 0.000 0.271 222 R C -0.198 176.102 176.300 0.001 0.000 0.994 222 R CA -1.210 54.887 56.100 -0.006 0.000 0.945 222 R CB 1.565 31.862 30.300 -0.006 0.000 1.194 222 R HN 0.004 nan 8.270 nan 0.000 0.476 223 A N 1.773 124.589 122.820 -0.006 0.000 2.401 223 A HA 0.266 4.588 4.320 0.003 0.000 0.259 223 A C 0.035 177.617 177.584 -0.003 0.000 1.103 223 A CA -0.295 51.738 52.037 -0.006 0.000 0.789 223 A CB -0.046 18.948 19.000 -0.010 0.000 1.035 223 A HN 0.774 nan 8.150 nan 0.000 0.491 224 N N -0.801 117.898 118.700 -0.002 0.000 2.705 224 N HA -0.176 4.566 4.740 0.003 0.000 0.255 224 N C 0.117 175.634 175.510 0.012 0.000 1.008 224 N CA 1.077 54.126 53.050 -0.000 0.000 0.742 224 N CB -1.583 36.901 38.487 -0.005 0.000 0.906 224 N HN 1.141 nan 8.380 nan 0.000 0.541 225 A N 0.503 123.340 122.820 0.028 0.000 2.462 225 A HA 0.242 4.564 4.320 0.003 0.000 0.243 225 A C 0.687 178.312 177.584 0.067 0.000 1.076 225 A CA 0.020 52.097 52.037 0.066 0.000 0.773 225 A CB 0.501 19.574 19.000 0.122 0.000 1.010 225 A HN 0.262 nan 8.150 nan 0.000 0.493 226 K N 1.563 122.017 120.400 0.089 0.000 2.267 226 K HA 0.453 4.775 4.320 0.003 0.000 0.282 226 K C -1.191 175.481 176.600 0.120 0.000 1.078 226 K CA -0.157 56.185 56.287 0.091 0.000 0.903 226 K CB 0.477 33.033 32.500 0.093 0.000 1.111 226 K HN 0.544 nan 8.250 nan 0.000 0.475 227 L N -0.564 120.678 121.223 0.032 0.000 2.424 227 L HA 0.506 4.848 4.340 0.003 0.000 0.258 227 L C -0.085 176.740 176.870 -0.074 0.000 0.995 227 L CA -0.901 53.893 54.840 -0.076 0.000 0.821 227 L CB 1.432 43.349 42.059 -0.236 0.000 1.383 227 L HN 0.259 nan 8.230 nan 0.000 0.410 228 S N 0.528 116.175 115.700 -0.090 0.000 2.564 228 S HA 0.473 4.946 4.470 0.003 0.000 0.278 228 S C 0.808 175.351 174.600 -0.095 0.000 1.333 228 S CA -0.397 57.764 58.200 -0.065 0.000 1.048 228 S CB 0.259 63.428 63.200 -0.052 0.000 0.900 228 S HN 0.700 nan 8.310 nan 0.000 0.505 229 L N 3.317 124.491 121.223 -0.082 0.000 2.592 229 L HA 0.178 4.520 4.340 0.003 0.000 0.227 229 L C 1.264 178.085 176.870 -0.082 0.000 1.127 229 L CA -0.113 54.672 54.840 -0.091 0.000 0.884 229 L CB -0.151 41.861 42.059 -0.079 0.000 1.065 229 L HN 0.552 nan 8.230 nan 0.000 0.457 230 S N 1.244 116.880 115.700 -0.107 0.000 2.537 230 S HA 0.070 4.542 4.470 0.003 0.000 0.286 230 S C -1.014 173.496 174.600 -0.149 0.000 1.299 230 S CA -1.155 56.917 58.200 -0.213 0.000 1.067 230 S CB 0.791 63.795 63.200 -0.327 0.000 0.864 230 S HN 0.063 nan 8.310 nan 0.000 0.494 231 P HA -0.082 nan 4.420 nan 0.000 0.221 231 P C 0.125 177.535 177.300 0.183 0.000 1.150 231 P CA 1.244 64.379 63.100 0.059 0.000 0.800 231 P CB -0.321 31.429 31.700 0.083 0.000 0.787 232 H N -3.115 116.087 119.070 0.219 0.000 2.507 232 H HA 0.575 5.133 4.556 0.003 0.000 0.294 232 H C 1.457 176.985 175.328 0.334 0.000 1.064 232 H CA 0.059 56.255 56.048 0.247 0.000 1.138 232 H CB -0.447 29.382 29.762 0.112 0.000 1.515 232 H HN 0.037 nan 8.280 nan 0.000 0.547 233 G N -0.337 108.615 108.800 0.252 0.000 2.884 233 G HA2 0.103 4.065 3.960 0.003 0.000 0.198 233 G HA3 0.103 4.065 3.960 0.003 0.000 0.198 233 G C 0.113 175.069 174.900 0.093 0.000 1.083 233 G CA 0.014 45.214 45.100 0.167 0.000 0.740 233 G HN 0.334 nan 8.290 nan 0.000 0.690 234 T N 1.485 116.105 114.554 0.110 0.000 2.847 234 T HA 0.620 4.972 4.350 0.003 0.000 0.291 234 T C -1.294 173.564 174.700 0.263 0.000 0.998 234 T CA -0.363 61.742 62.100 0.007 0.000 0.967 234 T CB 1.191 70.025 68.868 -0.058 0.000 0.954 234 T HN 0.365 nan 8.240 nan 0.000 0.441 235 F N 1.872 121.964 119.950 0.238 0.000 2.779 235 F HA 0.900 5.430 4.527 0.005 0.000 0.316 235 F C -2.293 173.463 175.800 -0.073 0.000 1.164 235 F CA -1.671 56.441 58.000 0.186 0.000 0.924 235 F CB 1.160 40.201 39.000 0.068 0.000 1.348 235 F HN 0.432 nan 8.300 nan 0.000 0.467 236 L N 0.915 122.006 121.223 -0.220 0.000 2.482 236 L HA 0.975 5.317 4.340 0.003 0.000 0.263 236 L C -0.761 175.641 176.870 -0.779 0.000 0.957 236 L CA -0.089 54.359 54.840 -0.654 0.000 0.836 236 L CB 2.176 43.506 42.059 -1.215 0.000 1.324 236 L HN 1.235 nan 8.230 nan 0.000 0.406 237 G N 2.296 110.317 108.800 -1.299 0.000 2.692 237 G HA2 0.701 4.663 3.960 0.003 0.000 0.291 237 G HA3 0.701 4.663 3.960 0.003 0.000 0.291 237 G C -2.133 172.004 174.900 -1.272 0.000 1.423 237 G CA -0.463 43.888 45.100 -1.249 0.000 0.843 237 G HN 0.338 nan 8.290 nan 0.000 0.486 238 F N -0.520 119.280 119.950 -0.251 0.000 2.578 238 F HA 0.681 5.209 4.527 0.002 0.000 0.311 238 F C -0.215 175.696 175.800 0.185 0.000 1.094 238 F CA -0.934 57.065 58.000 -0.001 0.000 0.923 238 F CB 2.935 41.916 39.000 -0.032 0.000 1.230 238 F HN 0.328 nan 8.300 nan 0.000 0.450 239 V N 2.049 122.217 119.914 0.423 0.000 2.569 239 V HA 0.348 4.470 4.120 0.003 0.000 0.301 239 V C -0.544 175.668 176.094 0.196 0.000 1.044 239 V CA -1.262 61.208 62.300 0.282 0.000 0.874 239 V CB 1.856 33.774 31.823 0.158 0.000 1.002 239 V HN 0.679 nan 8.190 nan 0.000 0.424 240 K N 4.765 125.211 120.400 0.075 0.000 2.312 240 K HA 0.598 4.920 4.320 0.003 0.000 0.287 240 K C -0.646 175.815 176.600 -0.230 0.000 1.062 240 K CA -0.324 55.780 56.287 -0.305 0.000 0.934 240 K CB 0.551 32.856 32.500 -0.325 0.000 1.027 240 K HN 0.606 nan 8.250 nan 0.000 0.478 241 L N 0.000 121.069 121.223 -0.256 0.000 2.949 241 L HA 0.000 4.342 4.340 0.003 0.000 0.249 241 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 241 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502