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 2d1n_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.914 175.900 0.024 0.000 1.272 104 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 104 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 105 N N 0.602 119.405 118.700 0.171 0.000 2.260 105 N HA 0.635 5.375 4.740 0.001 0.000 0.293 105 N C -1.726 173.793 175.510 0.015 0.000 1.058 105 N CA -0.567 52.493 53.050 0.017 0.000 0.824 105 N CB 3.151 41.602 38.487 -0.059 0.000 1.551 105 N HN 0.564 nan 8.380 nan 0.000 0.475 106 V N 1.982 121.893 119.914 -0.005 0.000 2.850 106 V HA 0.507 4.627 4.120 0.001 0.000 0.315 106 V C 0.009 176.017 176.094 -0.143 0.000 1.064 106 V CA -0.615 61.667 62.300 -0.030 0.000 0.979 106 V CB 1.076 32.948 31.823 0.083 0.000 1.039 106 V HN 0.451 nan 8.190 nan 0.000 0.452 107 F N 2.421 122.376 119.950 0.009 0.000 2.444 107 F HA 0.333 4.860 4.527 0.001 0.000 0.331 107 F C -1.731 174.054 175.800 -0.025 0.000 1.167 107 F CA -1.530 56.457 58.000 -0.022 0.000 1.262 107 F CB 0.083 39.057 39.000 -0.044 0.000 1.196 107 F HN 0.287 nan 8.300 nan 0.000 0.583 108 P HA 0.120 nan 4.420 nan 0.000 0.266 108 P C -0.530 176.810 177.300 0.067 0.000 1.195 108 P CA 0.524 63.673 63.100 0.082 0.000 0.768 108 P CB 0.424 32.161 31.700 0.063 0.000 0.838 109 R N 0.543 121.063 120.500 0.034 0.000 3.963 109 R HA -0.169 4.172 4.340 0.001 0.000 0.394 109 R C 0.275 176.585 176.300 0.016 0.000 1.131 109 R CA 0.865 56.974 56.100 0.015 0.000 1.059 109 R CB -3.150 27.150 30.300 0.000 0.000 1.614 109 R HN 0.757 nan 8.270 nan 0.000 0.546 110 T N -2.008 112.571 114.554 0.040 0.000 3.639 110 T HA -0.216 4.135 4.350 0.001 0.000 0.386 110 T C 0.166 174.874 174.700 0.014 0.000 0.764 110 T CA 0.731 62.854 62.100 0.038 0.000 1.954 110 T CB -1.133 67.740 68.868 0.009 0.000 1.755 110 T HN 0.219 nan 8.240 nan 0.000 0.715 111 L N 1.651 122.892 121.223 0.030 0.000 2.578 111 L HA 0.376 4.717 4.340 0.001 0.000 0.279 111 L C 0.926 177.756 176.870 -0.066 0.000 1.227 111 L CA 1.169 55.975 54.840 -0.057 0.000 0.900 111 L CB -0.052 41.932 42.059 -0.125 0.000 1.144 111 L HN 0.838 nan 8.230 nan 0.000 0.496 112 K N 1.788 122.113 120.400 -0.125 0.000 2.578 112 K HA 0.405 4.726 4.320 0.001 0.000 0.287 112 K C -1.615 174.946 176.600 -0.064 0.000 1.010 112 K CA -1.059 55.204 56.287 -0.040 0.000 0.889 112 K CB 0.726 33.183 32.500 -0.072 0.000 1.514 112 K HN 0.201 nan 8.250 nan 0.000 0.424 113 W N 1.176 122.676 121.300 0.333 0.000 2.303 113 W HA 0.245 4.906 4.660 0.002 0.000 0.334 113 W C 0.865 177.498 176.519 0.190 0.000 1.197 113 W CA -0.281 57.179 57.345 0.191 0.000 1.262 113 W CB 1.541 31.051 29.460 0.084 0.000 1.153 113 W HN 0.702 nan 8.180 nan 0.000 0.596 114 S N 1.067 116.965 115.700 0.331 0.000 2.526 114 S HA 0.313 4.784 4.470 0.001 0.000 0.247 114 S C -0.511 174.191 174.600 0.168 0.000 1.076 114 S CA -0.737 57.586 58.200 0.205 0.000 1.105 114 S CB -0.802 62.471 63.200 0.122 0.000 0.793 114 S HN 0.484 nan 8.310 nan 0.000 0.458 115 K N -0.671 119.836 120.400 0.178 0.000 2.589 115 K HA 0.381 4.701 4.320 0.001 0.000 0.265 115 K C -0.239 176.333 176.600 -0.047 0.000 0.935 115 K CA -0.937 55.383 56.287 0.054 0.000 0.850 115 K CB 0.562 33.077 32.500 0.025 0.000 1.372 115 K HN -0.119 nan 8.250 nan 0.000 0.420 116 M N 0.754 120.296 119.600 -0.096 0.000 2.447 116 M HA 0.066 4.546 4.480 0.001 0.000 0.264 116 M C -0.427 175.678 176.300 -0.325 0.000 1.095 116 M CA 0.692 55.867 55.300 -0.207 0.000 1.125 116 M CB -1.224 31.297 32.600 -0.132 0.000 1.389 116 M HN 0.611 nan 8.290 nan 0.000 0.459 117 N N 1.263 119.807 118.700 -0.260 0.000 2.500 117 N HA 0.352 5.092 4.740 0.001 0.000 0.236 117 N C -1.025 174.282 175.510 -0.338 0.000 1.022 117 N CA -0.090 52.781 53.050 -0.298 0.000 0.935 117 N CB 1.063 39.436 38.487 -0.190 0.000 1.147 117 N HN -0.039 nan 8.380 nan 0.000 0.512 118 L N 1.268 122.203 121.223 -0.480 0.000 2.334 118 L HA 0.615 4.955 4.340 0.001 0.000 0.270 118 L C 0.874 177.580 176.870 -0.274 0.000 1.018 118 L CA -0.527 54.039 54.840 -0.456 0.000 0.811 118 L CB 1.377 43.068 42.059 -0.613 0.000 1.271 118 L HN 0.519 nan 8.230 nan 0.000 0.443 119 T N -0.996 113.414 114.554 -0.240 0.000 2.924 119 T HA 0.759 5.110 4.350 0.001 0.000 0.291 119 T C -0.794 173.831 174.700 -0.124 0.000 1.045 119 T CA -0.594 61.400 62.100 -0.177 0.000 1.015 119 T CB 2.112 70.874 68.868 -0.177 0.000 1.103 119 T HN 0.501 nan 8.240 nan 0.000 0.496 120 Y N -0.875 119.268 120.300 -0.261 0.000 2.588 120 Y HA 0.842 5.392 4.550 0.001 0.000 0.343 120 Y C -0.879 174.940 175.900 -0.136 0.000 1.065 120 Y CA -1.472 56.483 58.100 -0.241 0.000 1.038 120 Y CB 1.776 39.993 38.460 -0.406 0.000 1.297 120 Y HN 1.002 nan 8.280 nan 0.000 0.467 121 R N 2.814 123.354 120.500 0.067 0.000 2.604 121 R HA 0.612 4.952 4.340 0.001 0.000 0.281 121 R C -1.994 174.355 176.300 0.082 0.000 1.020 121 R CA -0.804 55.297 56.100 0.001 0.000 0.899 121 R CB 1.682 31.960 30.300 -0.036 0.000 1.205 121 R HN 0.936 nan 8.270 nan 0.000 0.450 122 I N 5.299 125.915 120.570 0.077 0.000 2.291 122 I HA 0.102 4.272 4.170 0.001 0.000 0.292 122 I C 1.213 177.347 176.117 0.028 0.000 1.064 122 I CA -0.407 60.896 61.300 0.004 0.000 1.269 122 I CB 1.630 39.592 38.000 -0.063 0.000 1.418 122 I HN 0.499 nan 8.210 nan 0.000 0.485 123 V N 5.500 125.441 119.914 0.046 0.000 2.453 123 V HA -0.110 4.011 4.120 0.001 0.000 0.247 123 V C 0.557 176.751 176.094 0.167 0.000 1.048 123 V CA 1.386 63.743 62.300 0.095 0.000 1.049 123 V CB -0.956 30.922 31.823 0.092 0.000 0.672 123 V HN 0.993 nan 8.190 nan 0.000 0.457 124 N N -2.067 116.747 118.700 0.190 0.000 2.934 124 N HA 0.375 5.116 4.740 0.001 0.000 0.253 124 N C -1.593 174.090 175.510 0.287 0.000 1.466 124 N CA -0.854 52.388 53.050 0.321 0.000 0.858 124 N CB 1.276 39.922 38.487 0.266 0.000 1.459 124 N HN 0.005 nan 8.380 nan 0.000 0.532 125 Y N -1.466 118.866 120.300 0.054 0.000 2.570 125 Y HA 0.634 5.185 4.550 0.001 0.000 0.345 125 Y C 0.586 176.083 175.900 -0.671 0.000 1.014 125 Y CA -0.916 57.017 58.100 -0.277 0.000 1.063 125 Y CB 1.944 40.104 38.460 -0.500 0.000 1.272 125 Y HN 0.629 nan 8.280 nan 0.000 0.477 126 T N 3.512 117.417 114.554 -1.082 0.000 2.909 126 T HA 0.259 4.610 4.350 0.001 0.000 0.289 126 T C -1.692 172.801 174.700 -0.346 0.000 1.005 126 T CA -2.068 59.529 62.100 -0.838 0.000 1.084 126 T CB 0.801 69.081 68.868 -0.981 0.000 0.975 126 T HN 0.494 nan 8.240 nan 0.000 0.509 127 P HA 0.085 nan 4.420 nan 0.000 0.236 127 P C 0.459 177.729 177.300 -0.050 0.000 1.177 127 P CA 0.398 63.453 63.100 -0.075 0.000 0.773 127 P CB 0.299 31.982 31.700 -0.028 0.000 0.878 128 D N 0.369 120.741 120.400 -0.046 0.000 2.218 128 D HA -0.038 4.603 4.640 0.001 0.000 0.204 128 D C 1.444 177.743 176.300 -0.002 0.000 0.976 128 D CA 1.193 55.194 54.000 0.002 0.000 0.853 128 D CB -0.090 40.755 40.800 0.074 0.000 0.939 128 D HN 0.375 nan 8.370 nan 0.000 0.481 129 M N -2.619 116.961 119.600 -0.034 0.000 2.716 129 M HA 0.371 4.851 4.480 0.001 0.000 0.278 129 M C -0.004 176.281 176.300 -0.026 0.000 1.281 129 M CA -0.835 54.453 55.300 -0.020 0.000 0.814 129 M CB 1.716 34.312 32.600 -0.007 0.000 1.719 129 M HN -0.409 nan 8.290 nan 0.000 0.457 130 T N -0.220 114.340 114.554 0.011 0.000 2.900 130 T HA 0.135 4.485 4.350 0.001 0.000 0.307 130 T C 1.078 175.819 174.700 0.069 0.000 1.065 130 T CA 0.170 62.305 62.100 0.057 0.000 1.105 130 T CB 0.176 69.077 68.868 0.056 0.000 0.979 130 T HN 0.679 nan 8.240 nan 0.000 0.544 131 H N 2.013 121.086 119.070 0.005 0.000 2.387 131 H HA -0.049 4.507 4.556 0.001 0.000 0.299 131 H C 2.489 177.907 175.328 0.151 0.000 1.090 131 H CA 1.583 57.657 56.048 0.042 0.000 1.332 131 H CB 0.091 29.704 29.762 -0.249 0.000 1.386 131 H HN 0.501 nan 8.280 nan 0.000 0.516 132 S N 0.597 116.411 115.700 0.190 0.000 2.356 132 S HA -0.139 4.332 4.470 0.001 0.000 0.223 132 S C 1.990 176.654 174.600 0.108 0.000 1.032 132 S CA 1.048 59.335 58.200 0.144 0.000 1.005 132 S CB -0.105 63.150 63.200 0.091 0.000 0.867 132 S HN 0.480 nan 8.310 nan 0.000 0.449 133 E N 0.571 120.811 120.200 0.066 0.000 2.049 133 E HA -0.149 4.202 4.350 0.001 0.000 0.198 133 E C 2.142 178.724 176.600 -0.031 0.000 1.007 133 E CA 1.475 57.883 56.400 0.014 0.000 0.809 133 E CB -0.309 29.391 29.700 0.000 0.000 0.749 133 E HN 0.238 nan 8.360 nan 0.000 0.450 134 V N 1.326 121.224 119.914 -0.026 0.000 2.252 134 V HA -0.320 3.801 4.120 0.001 0.000 0.249 134 V C 2.072 178.093 176.094 -0.122 0.000 1.056 134 V CA 2.230 64.431 62.300 -0.166 0.000 1.022 134 V CB -0.591 31.235 31.823 0.004 0.000 0.641 134 V HN 0.278 nan 8.190 nan 0.000 0.445 135 E N -0.301 120.005 120.200 0.176 0.000 2.085 135 E HA -0.270 4.080 4.350 0.001 0.000 0.194 135 E C 2.357 179.088 176.600 0.218 0.000 0.994 135 E CA 1.446 58.022 56.400 0.293 0.000 0.801 135 E CB -0.196 29.705 29.700 0.335 0.000 0.743 135 E HN 0.491 nan 8.360 nan 0.000 0.453 136 K N 0.216 120.687 120.400 0.118 0.000 2.057 136 K HA -0.112 4.209 4.320 0.001 0.000 0.206 136 K C 2.192 178.825 176.600 0.055 0.000 1.050 136 K CA 0.938 57.276 56.287 0.085 0.000 0.935 136 K CB -0.095 32.425 32.500 0.035 0.000 0.715 136 K HN 0.069 nan 8.250 nan 0.000 0.439 137 A N 0.832 123.622 122.820 -0.050 0.000 1.883 137 A HA -0.177 4.144 4.320 0.001 0.000 0.217 137 A C 1.891 179.511 177.584 0.059 0.000 1.186 137 A CA 1.490 53.488 52.037 -0.066 0.000 0.624 137 A CB -0.747 18.075 19.000 -0.298 0.000 0.822 137 A HN 0.242 nan 8.150 nan 0.000 0.444 138 F N -0.027 119.982 119.950 0.098 0.000 2.186 138 F HA -0.044 4.483 4.527 0.001 0.000 0.299 138 F C 2.204 178.126 175.800 0.203 0.000 1.090 138 F CA 1.322 59.393 58.000 0.118 0.000 1.307 138 F CB -0.582 38.486 39.000 0.113 0.000 1.019 138 F HN 0.195 nan 8.300 nan 0.000 0.489 139 K N 0.568 121.218 120.400 0.417 0.000 2.026 139 K HA -0.187 4.134 4.320 0.001 0.000 0.208 139 K C 2.125 178.929 176.600 0.340 0.000 1.048 139 K CA 1.425 57.946 56.287 0.390 0.000 0.929 139 K CB -0.060 32.626 32.500 0.310 0.000 0.713 139 K HN 0.135 nan 8.250 nan 0.000 0.439 140 K N -0.146 120.419 120.400 0.275 0.000 2.057 140 K HA -0.107 4.213 4.320 0.001 0.000 0.207 140 K C 2.118 178.996 176.600 0.463 0.000 1.049 140 K CA 1.092 57.545 56.287 0.277 0.000 0.931 140 K CB -0.123 32.408 32.500 0.051 0.000 0.714 140 K HN 0.176 nan 8.250 nan 0.000 0.440 141 A N 0.958 124.053 122.820 0.458 0.000 1.917 141 A HA -0.188 4.132 4.320 0.001 0.000 0.219 141 A C 1.929 179.686 177.584 0.287 0.000 1.182 141 A CA 1.502 53.679 52.037 0.234 0.000 0.633 141 A CB -0.734 18.264 19.000 -0.003 0.000 0.819 141 A HN 0.194 nan 8.150 nan 0.000 0.448 142 F N -0.106 120.041 119.950 0.328 0.000 2.146 142 F HA -0.066 4.461 4.527 0.001 0.000 0.298 142 F C 2.246 178.220 175.800 0.290 0.000 1.096 142 F CA 1.674 59.715 58.000 0.069 0.000 1.275 142 F CB -0.304 38.414 39.000 -0.470 0.000 1.008 142 F HN 0.179 nan 8.300 nan 0.000 0.480 143 K N 0.754 121.421 120.400 0.446 0.000 2.103 143 K HA -0.161 4.160 4.320 0.001 0.000 0.207 143 K C 2.070 178.840 176.600 0.283 0.000 1.048 143 K CA 1.623 58.123 56.287 0.356 0.000 0.930 143 K CB -0.230 32.428 32.500 0.262 0.000 0.716 143 K HN 0.277 nan 8.250 nan 0.000 0.444 144 V N -2.247 117.792 119.914 0.208 0.000 2.720 144 V HA -0.171 3.949 4.120 0.001 0.000 0.256 144 V C 1.443 177.488 176.094 -0.081 0.000 1.082 144 V CA 1.291 63.605 62.300 0.025 0.000 1.101 144 V CB -0.902 30.869 31.823 -0.086 0.000 0.693 144 V HN 0.367 nan 8.190 nan 0.000 0.479 145 W N 1.362 122.832 121.300 0.284 0.000 2.574 145 W HA 0.111 4.772 4.660 0.001 0.000 0.282 145 W C 3.025 179.718 176.519 0.291 0.000 1.197 145 W CA 1.067 58.586 57.345 0.291 0.000 1.376 145 W CB -0.480 29.193 29.460 0.356 0.000 1.091 145 W HN 0.304 nan 8.180 nan 0.000 0.569 146 S N -0.417 115.627 115.700 0.573 0.000 2.447 146 S HA -0.159 4.312 4.470 0.001 0.000 0.233 146 S C 1.215 175.953 174.600 0.229 0.000 1.006 146 S CA 1.385 59.802 58.200 0.361 0.000 0.957 146 S CB -0.460 62.958 63.200 0.363 0.000 0.773 146 S HN 0.078 nan 8.310 nan 0.000 0.507 147 D N 1.673 122.205 120.400 0.220 0.000 2.264 147 D HA -0.028 4.613 4.640 0.001 0.000 0.208 147 D C 1.575 177.947 176.300 0.120 0.000 0.966 147 D CA 1.268 55.358 54.000 0.150 0.000 0.864 147 D CB 0.067 40.949 40.800 0.137 0.000 0.933 147 D HN 0.585 nan 8.370 nan 0.000 0.499 148 V N -2.396 117.603 119.914 0.142 0.000 3.085 148 V HA 0.396 4.517 4.120 0.001 0.000 0.345 148 V C 0.203 176.382 176.094 0.141 0.000 1.397 148 V CA 0.116 62.486 62.300 0.117 0.000 1.165 148 V CB 0.006 31.887 31.823 0.096 0.000 1.153 148 V HN 0.054 nan 8.190 nan 0.000 0.495 149 T N -3.617 111.027 114.554 0.150 0.000 2.762 149 T HA 0.558 4.908 4.350 0.001 0.000 0.301 149 T C -2.760 171.990 174.700 0.082 0.000 1.299 149 T CA -0.661 61.524 62.100 0.142 0.000 1.005 149 T CB 1.688 70.681 68.868 0.208 0.000 1.377 149 T HN -0.036 nan 8.240 nan 0.000 0.504 150 P HA 0.227 nan 4.420 nan 0.000 0.249 150 P C 0.183 177.431 177.300 -0.087 0.000 1.229 150 P CA -0.210 62.890 63.100 0.001 0.000 0.788 150 P CB -0.034 31.678 31.700 0.020 0.000 1.072 151 L N 1.645 122.786 121.223 -0.137 0.000 2.490 151 L HA 0.088 4.428 4.340 0.001 0.000 0.274 151 L C 0.722 177.327 176.870 -0.440 0.000 1.201 151 L CA 1.041 55.654 54.840 -0.377 0.000 0.869 151 L CB -0.672 41.129 42.059 -0.430 0.000 1.123 151 L HN -0.015 nan 8.230 nan 0.000 0.484 152 N N 3.467 121.795 118.700 -0.619 0.000 2.258 152 N HA 0.485 5.226 4.740 0.001 0.000 0.299 152 N C -1.240 173.822 175.510 -0.747 0.000 1.047 152 N CA -0.333 52.429 53.050 -0.481 0.000 0.814 152 N CB 1.843 40.177 38.487 -0.256 0.000 1.413 152 N HN 0.175 nan 8.380 nan 0.000 0.478 153 F N 0.227 120.093 119.950 -0.141 0.000 2.520 153 F HA 0.479 5.006 4.527 0.001 0.000 0.322 153 F C 0.585 176.308 175.800 -0.129 0.000 1.103 153 F CA -0.635 57.225 58.000 -0.234 0.000 0.926 153 F CB 2.066 40.805 39.000 -0.435 0.000 1.154 153 F HN 0.266 nan 8.300 nan 0.000 0.453 154 T N -0.128 114.425 114.554 -0.001 0.000 2.921 154 T HA 0.511 4.861 4.350 0.001 0.000 0.297 154 T C -0.800 173.652 174.700 -0.414 0.000 1.013 154 T CA -1.042 60.987 62.100 -0.119 0.000 0.990 154 T CB 1.799 70.595 68.868 -0.121 0.000 1.023 154 T HN 0.733 nan 8.240 nan 0.000 0.447 155 R N 3.110 123.247 120.500 -0.606 0.000 2.340 155 R HA 0.598 4.939 4.340 0.001 0.000 0.300 155 R C -0.709 175.333 176.300 -0.429 0.000 1.069 155 R CA -0.642 54.877 56.100 -0.967 0.000 0.984 155 R CB 0.351 30.202 30.300 -0.749 0.000 1.003 155 R HN 0.703 nan 8.270 nan 0.000 0.459 156 L N 3.610 124.615 121.223 -0.364 0.000 2.331 156 L HA 0.255 4.596 4.340 0.001 0.000 0.275 156 L C 1.299 178.137 176.870 -0.053 0.000 1.022 156 L CA -0.809 53.942 54.840 -0.149 0.000 0.812 156 L CB 1.732 43.717 42.059 -0.123 0.000 1.257 156 L HN 0.783 nan 8.230 nan 0.000 0.435 157 H N 0.614 119.647 119.070 -0.062 0.000 2.497 157 H HA 0.161 4.718 4.556 0.001 0.000 0.282 157 H C -0.499 174.831 175.328 0.003 0.000 1.003 157 H CA 0.640 56.681 56.048 -0.012 0.000 1.307 157 H CB 0.909 30.668 29.762 -0.006 0.000 1.437 157 H HN 0.610 nan 8.280 nan 0.000 0.544 158 D N -1.677 118.751 120.400 0.046 0.000 2.615 158 D HA 0.385 5.026 4.640 0.001 0.000 0.267 158 D C 0.090 176.391 176.300 0.001 0.000 1.236 158 D CA 0.478 54.488 54.000 0.017 0.000 0.839 158 D CB 2.589 43.436 40.800 0.079 0.000 1.380 158 D HN 0.465 nan 8.370 nan 0.000 0.433 159 G N 0.037 108.835 108.800 -0.003 0.000 2.725 159 G HA2 -0.153 3.808 3.960 0.001 0.000 0.220 159 G HA3 -0.153 3.808 3.960 0.001 0.000 0.220 159 G C -0.890 173.996 174.900 -0.022 0.000 1.357 159 G CA -0.795 44.298 45.100 -0.011 0.000 0.866 159 G HN 0.391 nan 8.290 nan 0.000 0.548 160 I N 1.771 122.325 120.570 -0.026 0.000 2.304 160 I HA 0.593 4.764 4.170 0.001 0.000 0.291 160 I C 1.180 177.275 176.117 -0.037 0.000 1.018 160 I CA -0.052 61.229 61.300 -0.031 0.000 1.260 160 I CB 0.187 38.166 38.000 -0.035 0.000 1.390 160 I HN 1.049 nan 8.210 nan 0.000 0.475 161 A N 5.605 128.401 122.820 -0.040 0.000 2.256 161 A HA 0.394 4.715 4.320 0.001 0.000 0.318 161 A C 0.995 178.552 177.584 -0.045 0.000 1.103 161 A CA -0.462 51.539 52.037 -0.059 0.000 0.860 161 A CB 0.623 19.580 19.000 -0.071 0.000 1.182 161 A HN 0.701 nan 8.150 nan 0.000 0.501 162 D N -0.269 120.075 120.400 -0.093 0.000 2.117 162 D HA -0.057 4.584 4.640 0.001 0.000 0.197 162 D C 0.184 176.478 176.300 -0.010 0.000 0.987 162 D CA 1.712 55.650 54.000 -0.104 0.000 0.829 162 D CB -0.013 40.519 40.800 -0.447 0.000 0.961 162 D HN 0.461 nan 8.370 nan 0.000 0.460 163 I N 1.827 122.369 120.570 -0.046 0.000 2.390 163 I HA 0.113 4.284 4.170 0.001 0.000 0.283 163 I C -0.260 175.887 176.117 0.049 0.000 1.016 163 I CA -0.388 60.930 61.300 0.029 0.000 1.151 163 I CB 1.352 39.337 38.000 -0.025 0.000 1.293 163 I HN -0.286 nan 8.210 nan 0.000 0.458 164 M N 7.185 126.824 119.600 0.064 0.000 2.108 164 M HA 0.469 4.950 4.480 0.001 0.000 0.354 164 M C -0.322 176.030 176.300 0.086 0.000 1.229 164 M CA -0.220 55.120 55.300 0.067 0.000 1.081 164 M CB 1.019 33.658 32.600 0.065 0.000 1.606 164 M HN 0.385 nan 8.290 nan 0.000 0.467 165 I N 2.821 123.414 120.570 0.038 0.000 2.392 165 I HA 0.510 4.681 4.170 0.001 0.000 0.295 165 I C 0.263 176.382 176.117 0.004 0.000 0.985 165 I CA -0.232 61.052 61.300 -0.028 0.000 1.221 165 I CB 1.685 39.503 38.000 -0.304 0.000 1.366 165 I HN 0.800 nan 8.210 nan 0.000 0.467 166 S N 4.444 120.160 115.700 0.027 0.000 2.587 166 S HA 0.658 5.129 4.470 0.001 0.000 0.269 166 S C -1.186 173.393 174.600 -0.034 0.000 1.154 166 S CA -0.913 57.320 58.200 0.055 0.000 0.824 166 S CB 1.364 64.615 63.200 0.084 0.000 1.118 166 S HN 0.282 nan 8.310 nan 0.000 0.462 167 F N 0.389 120.385 119.950 0.077 0.000 2.492 167 F HA 0.904 5.431 4.527 0.001 0.000 0.327 167 F C 1.048 176.875 175.800 0.044 0.000 1.079 167 F CA 0.218 58.258 58.000 0.067 0.000 0.967 167 F CB 2.369 41.392 39.000 0.039 0.000 1.169 167 F HN 1.146 nan 8.300 nan 0.000 0.472 168 G N 1.750 110.689 108.800 0.231 0.000 2.608 168 G HA2 0.634 4.594 3.960 0.001 0.000 0.291 168 G HA3 0.634 4.594 3.960 0.001 0.000 0.291 168 G C -2.146 172.910 174.900 0.260 0.000 1.425 168 G CA -0.798 44.425 45.100 0.205 0.000 0.787 168 G HN 0.613 nan 8.290 nan 0.000 0.484 169 I N -2.160 118.594 120.570 0.306 0.000 2.647 169 I HA 0.684 4.855 4.170 0.001 0.000 0.295 169 I C 0.366 176.710 176.117 0.379 0.000 1.078 169 I CA -0.977 60.508 61.300 0.309 0.000 1.048 169 I CB 1.525 39.633 38.000 0.180 0.000 1.239 169 I HN 0.701 nan 8.210 nan 0.000 0.421 170 K N 2.071 122.711 120.400 0.401 0.000 1.721 170 K HA -0.269 4.052 4.320 0.001 0.000 0.121 170 K C 0.310 177.087 176.600 0.295 0.000 1.152 170 K CA 1.480 57.941 56.287 0.291 0.000 0.360 170 K CB -1.207 31.395 32.500 0.169 0.000 0.626 170 K HN 0.886 nan 8.250 nan 0.000 0.878 171 E N 3.198 123.491 120.200 0.154 0.000 2.217 171 E HA 0.011 4.362 4.350 0.001 0.000 0.279 171 E C 0.753 177.417 176.600 0.107 0.000 1.068 171 E CA 0.208 56.632 56.400 0.041 0.000 0.882 171 E CB 0.165 29.871 29.700 0.010 0.000 1.039 171 E HN 0.548 nan 8.360 nan 0.000 0.418 172 H N 2.732 121.820 119.070 0.030 0.000 2.893 172 H HA 0.313 4.870 4.556 0.001 0.000 0.270 172 H C 0.962 176.310 175.328 0.033 0.000 1.095 172 H CA 0.471 56.543 56.048 0.040 0.000 1.186 172 H CB 1.112 30.895 29.762 0.035 0.000 1.562 172 H HN 0.646 nan 8.280 nan 0.000 0.536 173 G N 1.373 110.087 108.800 -0.143 0.000 2.551 173 G HA2 -0.216 3.745 3.960 0.001 0.000 0.186 173 G HA3 -0.216 3.745 3.960 0.001 0.000 0.186 173 G C -0.327 174.560 174.900 -0.022 0.000 1.002 173 G CA 0.093 45.185 45.100 -0.014 0.000 0.723 173 G HN 0.605 nan 8.290 nan 0.000 0.481 174 D N -0.063 120.210 120.400 -0.213 0.000 2.616 174 D HA 0.601 5.242 4.640 0.001 0.000 0.260 174 D C 0.999 177.166 176.300 -0.222 0.000 1.158 174 D CA -0.809 53.045 54.000 -0.243 0.000 1.085 174 D CB -0.259 40.329 40.800 -0.354 0.000 1.222 174 D HN 0.369 nan 8.370 nan 0.000 0.626 175 F N -2.915 116.982 119.950 -0.088 0.000 2.692 175 F HA 0.366 4.894 4.527 0.001 0.000 0.303 175 F C -0.134 175.618 175.800 -0.079 0.000 1.114 175 F CA -0.841 57.113 58.000 -0.076 0.000 1.361 175 F CB -0.233 38.744 39.000 -0.038 0.000 1.063 175 F HN 0.150 nan 8.300 nan 0.000 0.550 176 Y N 4.355 124.319 120.300 -0.561 0.000 2.562 176 Y HA 0.446 4.996 4.550 0.001 0.000 0.363 176 Y C -2.477 173.126 175.900 -0.495 0.000 0.991 176 Y CA -3.698 54.060 58.100 -0.569 0.000 1.121 176 Y CB 0.298 38.117 38.460 -1.069 0.000 1.159 176 Y HN -0.048 nan 8.280 nan 0.000 0.651 177 P HA 0.006 nan 4.420 nan 0.000 0.269 177 P C -0.351 176.824 177.300 -0.208 0.000 1.215 177 P CA 0.319 63.264 63.100 -0.257 0.000 0.780 177 P CB 1.057 32.669 31.700 -0.146 0.000 0.898 178 F N 1.088 121.144 119.950 0.176 0.000 2.375 178 F HA 0.156 4.684 4.527 0.001 0.000 0.313 178 F C 1.327 177.148 175.800 0.034 0.000 1.176 178 F CA 0.122 58.184 58.000 0.105 0.000 1.142 178 F CB 0.045 39.125 39.000 0.134 0.000 1.275 178 F HN 0.288 nan 8.300 nan 0.000 0.544 179 D N -0.865 119.692 120.400 0.262 0.000 2.892 179 D HA 0.426 5.067 4.640 0.001 0.000 0.291 179 D C 0.621 176.975 176.300 0.090 0.000 1.341 179 D CA -0.128 53.944 54.000 0.120 0.000 0.844 179 D CB 0.008 40.848 40.800 0.066 0.000 1.093 179 D HN 0.777 nan 8.370 nan 0.000 0.480 180 G N 0.939 109.802 108.800 0.105 0.000 2.641 180 G HA2 -0.245 3.716 3.960 0.001 0.000 0.254 180 G HA3 -0.245 3.716 3.960 0.001 0.000 0.254 180 G C -2.346 172.558 174.900 0.007 0.000 1.315 180 G CA -0.861 44.270 45.100 0.052 0.000 0.907 180 G HN 0.348 nan 8.290 nan 0.000 0.572 181 P HA 0.352 nan 4.420 nan 0.000 0.265 181 P C 0.632 177.917 177.300 -0.024 0.000 1.187 181 P CA 1.644 64.727 63.100 -0.029 0.000 0.766 181 P CB 0.989 32.679 31.700 -0.017 0.000 0.820 182 S N 1.913 117.589 115.700 -0.041 0.000 3.513 182 S HA -0.058 4.413 4.470 0.001 0.000 0.636 182 S C 1.000 175.571 174.600 -0.048 0.000 2.452 182 S CA 1.724 59.908 58.200 -0.026 0.000 2.644 182 S CB -1.659 61.553 63.200 0.020 0.000 0.331 182 S HN 1.200 nan 8.310 nan 0.000 1.787 183 G N 0.630 109.420 108.800 -0.018 0.000 2.591 183 G HA2 -0.288 3.672 3.960 0.001 0.000 0.298 183 G HA3 -0.288 3.672 3.960 0.001 0.000 0.298 183 G C 0.201 175.097 174.900 -0.007 0.000 1.195 183 G CA 0.198 45.299 45.100 0.003 0.000 0.989 183 G HN 1.587 nan 8.290 nan 0.000 0.551 184 L N 1.537 122.793 121.223 0.055 0.000 2.499 184 L HA 0.228 4.569 4.340 0.001 0.000 0.273 184 L C 1.731 178.627 176.870 0.043 0.000 1.195 184 L CA -0.049 54.870 54.840 0.130 0.000 0.882 184 L CB 0.554 42.783 42.059 0.284 0.000 1.133 184 L HN 0.497 nan 8.230 nan 0.000 0.483 185 L N 3.415 124.644 121.223 0.010 0.000 2.388 185 L HA 0.412 4.753 4.340 0.001 0.000 0.209 185 L C 0.640 177.580 176.870 0.116 0.000 1.061 185 L CA 0.240 55.023 54.840 -0.096 0.000 0.834 185 L CB 0.179 42.081 42.059 -0.261 0.000 1.029 185 L HN 0.772 nan 8.230 nan 0.000 0.473 186 A N -0.663 122.279 122.820 0.204 0.000 2.566 186 A HA 0.618 4.938 4.320 0.001 0.000 0.290 186 A C -1.798 175.924 177.584 0.229 0.000 1.071 186 A CA -0.447 51.671 52.037 0.136 0.000 0.658 186 A CB 1.026 19.880 19.000 -0.244 0.000 1.285 186 A HN 0.407 nan 8.150 nan 0.000 0.427 187 H N -1.566 117.478 119.070 -0.044 0.000 3.085 187 H HA 0.860 5.416 4.556 0.001 0.000 0.356 187 H C -0.921 174.182 175.328 -0.375 0.000 1.178 187 H CA -0.059 55.873 56.048 -0.194 0.000 1.214 187 H CB 1.105 30.701 29.762 -0.276 0.000 1.881 187 H HN 1.615 nan 8.280 nan 0.000 0.538 188 A N 2.439 125.051 122.820 -0.348 0.000 2.423 188 A HA 0.703 5.024 4.320 0.001 0.000 0.304 188 A C -1.585 175.756 177.584 -0.404 0.000 1.104 188 A CA -0.838 50.995 52.037 -0.340 0.000 0.757 188 A CB 1.052 20.021 19.000 -0.052 0.000 1.313 188 A HN 0.448 nan 8.150 nan 0.000 0.423 189 F N 1.551 121.378 119.950 -0.204 0.000 2.399 189 F HA 0.505 5.033 4.527 0.001 0.000 0.334 189 F C -1.640 174.016 175.800 -0.240 0.000 1.097 189 F CA -2.026 55.838 58.000 -0.227 0.000 1.076 189 F CB 1.355 40.256 39.000 -0.164 0.000 1.162 189 F HN 0.343 nan 8.300 nan 0.000 0.495 190 P HA 0.114 nan 4.420 nan 0.000 0.273 190 P C -2.719 174.396 177.300 -0.308 0.000 1.250 190 P CA -1.357 61.439 63.100 -0.507 0.000 0.793 190 P CB -0.117 30.889 31.700 -1.158 0.000 1.011 191 P HA 0.230 nan 4.420 nan 0.000 0.265 191 P C 0.343 177.165 177.300 -0.798 0.000 1.187 191 P CA 1.124 63.664 63.100 -0.933 0.000 0.766 191 P CB -0.134 30.825 31.700 -1.234 0.000 0.820 192 G N 2.112 110.330 108.800 -0.970 0.000 2.359 192 G HA2 0.244 4.205 3.960 0.001 0.000 0.293 192 G HA3 0.244 4.205 3.960 0.001 0.000 0.293 192 G C -3.315 171.445 174.900 -0.233 0.000 1.300 192 G CA -0.835 43.981 45.100 -0.473 0.000 0.888 192 G HN 0.367 nan 8.290 nan 0.000 0.541 193 P HA 0.372 nan 4.420 nan 0.000 0.277 193 P C 0.623 177.892 177.300 -0.053 0.000 1.271 193 P CA 0.209 63.295 63.100 -0.023 0.000 0.795 193 P CB 0.832 32.514 31.700 -0.029 0.000 1.101 194 N N -1.291 117.365 118.700 -0.073 0.000 1.424 194 N HA -0.309 4.432 4.740 0.001 0.000 0.147 194 N C 1.085 176.455 175.510 -0.233 0.000 0.709 194 N CA 1.967 54.907 53.050 -0.183 0.000 1.052 194 N CB -2.170 36.211 38.487 -0.176 0.000 1.281 194 N HN 0.486 nan 8.380 nan 0.000 0.478 195 Y N 1.218 121.333 120.300 -0.308 0.000 2.574 195 Y HA 0.157 4.707 4.550 0.001 0.000 0.294 195 Y C 1.791 177.436 175.900 -0.426 0.000 1.142 195 Y CA 0.914 58.657 58.100 -0.596 0.000 1.314 195 Y CB -0.627 37.038 38.460 -1.325 0.000 0.991 195 Y HN 0.430 nan 8.280 nan 0.000 0.555 196 G N -0.175 108.575 108.800 -0.083 0.000 2.224 196 G HA2 0.276 4.237 3.960 0.001 0.000 0.239 196 G HA3 0.276 4.237 3.960 0.001 0.000 0.239 196 G C 1.225 176.244 174.900 0.197 0.000 1.240 196 G CA 0.446 45.541 45.100 -0.008 0.000 0.896 196 G HN 0.678 nan 8.290 nan 0.000 0.496 197 G N 2.300 111.258 108.800 0.263 0.000 2.284 197 G HA2 -0.292 3.669 3.960 0.001 0.000 0.261 197 G HA3 -0.292 3.669 3.960 0.001 0.000 0.261 197 G C 0.350 175.404 174.900 0.256 0.000 0.997 197 G CA 0.489 45.831 45.100 0.404 0.000 0.621 197 G HN 0.831 nan 8.290 nan 0.000 0.534 198 D N 1.327 121.859 120.400 0.220 0.000 2.455 198 D HA 0.532 5.172 4.640 0.001 0.000 0.241 198 D C 0.542 176.867 176.300 0.043 0.000 1.138 198 D CA 1.232 55.324 54.000 0.152 0.000 0.877 198 D CB 1.205 42.097 40.800 0.154 0.000 1.187 198 D HN 0.881 nan 8.370 nan 0.000 0.451 199 A N 3.118 125.932 122.820 -0.009 0.000 2.330 199 A HA 0.449 4.769 4.320 0.001 0.000 0.313 199 A C -0.872 176.578 177.584 -0.224 0.000 1.124 199 A CA -0.639 51.286 52.037 -0.186 0.000 0.774 199 A CB 0.669 19.680 19.000 0.019 0.000 1.198 199 A HN 0.672 nan 8.150 nan 0.000 0.465 200 H N 1.146 119.843 119.070 -0.622 0.000 2.481 200 H HA 0.511 5.068 4.556 0.001 0.000 0.333 200 H C -1.511 173.412 175.328 -0.676 0.000 1.066 200 H CA -0.402 55.334 56.048 -0.520 0.000 1.209 200 H CB 1.605 31.060 29.762 -0.511 0.000 1.445 200 H HN 0.591 nan 8.280 nan 0.000 0.488 201 F N 1.204 121.045 119.950 -0.182 0.000 2.458 201 F HA 0.081 4.609 4.527 0.002 0.000 0.336 201 F C 0.473 176.055 175.800 -0.363 0.000 1.114 201 F CA -0.969 56.809 58.000 -0.370 0.000 0.987 201 F CB 1.242 39.627 39.000 -1.025 0.000 1.130 201 F HN 0.511 nan 8.300 nan 0.000 0.458 202 D N 2.637 122.747 120.400 -0.484 0.000 2.348 202 D HA -0.036 4.604 4.640 0.001 0.000 0.259 202 D C 0.586 176.976 176.300 0.150 0.000 1.296 202 D CA 0.363 53.848 54.000 -0.858 0.000 0.931 202 D CB 0.379 40.584 40.800 -0.992 0.000 1.067 202 D HN 0.454 nan 8.370 nan 0.000 0.503 203 D N 2.349 122.880 120.400 0.218 0.000 2.371 203 D HA -0.079 4.562 4.640 0.001 0.000 0.234 203 D C 0.552 176.951 176.300 0.166 0.000 1.049 203 D CA 0.182 54.410 54.000 0.380 0.000 0.907 203 D CB 0.310 41.276 40.800 0.276 0.000 0.891 203 D HN 0.360 nan 8.370 nan 0.000 0.531 204 D N -0.101 120.326 120.400 0.045 0.000 2.349 204 D HA -0.009 4.631 4.640 0.001 0.000 0.215 204 D C 0.360 176.616 176.300 -0.073 0.000 1.016 204 D CA 0.383 54.381 54.000 -0.004 0.000 0.870 204 D CB 0.480 41.276 40.800 -0.006 0.000 0.917 204 D HN 0.254 nan 8.370 nan 0.000 0.524 205 E N -0.139 119.965 120.200 -0.161 0.000 2.250 205 E HA 0.267 4.618 4.350 0.001 0.000 0.265 205 E C -0.143 176.215 176.600 -0.403 0.000 1.033 205 E CA -0.241 55.946 56.400 -0.355 0.000 0.888 205 E CB 0.883 30.117 29.700 -0.777 0.000 1.151 205 E HN -0.209 nan 8.360 nan 0.000 0.412 206 T N 1.739 116.077 114.554 -0.360 0.000 2.738 206 T HA 0.254 4.605 4.350 0.001 0.000 0.298 206 T C -0.561 173.932 174.700 -0.346 0.000 0.962 206 T CA -0.469 61.480 62.100 -0.253 0.000 0.972 206 T CB -0.117 68.658 68.868 -0.155 0.000 0.928 206 T HN 0.184 nan 8.240 nan 0.000 0.474 207 W N 2.795 124.110 121.300 0.025 0.000 2.316 207 W HA 0.532 5.193 4.660 0.001 0.000 0.321 207 W C 1.009 177.518 176.519 -0.016 0.000 1.203 207 W CA -0.460 56.900 57.345 0.025 0.000 1.214 207 W CB 0.919 30.399 29.460 0.035 0.000 1.169 207 W HN 0.659 nan 8.180 nan 0.000 0.561 208 T N -2.292 112.388 114.554 0.210 0.000 2.754 208 T HA 0.461 4.812 4.350 0.001 0.000 0.296 208 T C -0.043 174.725 174.700 0.114 0.000 1.205 208 T CA -0.671 61.489 62.100 0.101 0.000 1.009 208 T CB 1.207 70.087 68.868 0.019 0.000 1.368 208 T HN 0.337 nan 8.240 nan 0.000 0.509 209 S N -0.224 115.517 115.700 0.068 0.000 2.651 209 S HA 0.552 5.022 4.470 0.001 0.000 0.246 209 S C 0.486 175.134 174.600 0.080 0.000 1.039 209 S CA -0.006 58.239 58.200 0.075 0.000 1.013 209 S CB -0.772 62.445 63.200 0.029 0.000 0.861 209 S HN 1.241 nan 8.310 nan 0.000 0.485 210 S N 0.829 116.565 115.700 0.060 0.000 2.998 210 S HA 0.560 5.031 4.470 0.001 0.000 0.323 210 S C 0.698 175.189 174.600 -0.182 0.000 1.141 210 S CA 0.042 58.244 58.200 0.004 0.000 0.873 210 S CB 0.558 63.727 63.200 -0.051 0.000 1.315 210 S HN 0.407 nan 8.310 nan 0.000 0.637 211 S N -0.124 115.268 115.700 -0.514 0.000 2.660 211 S HA 0.236 4.707 4.470 0.001 0.000 0.223 211 S C 0.370 174.634 174.600 -0.559 0.000 0.963 211 S CA -0.170 57.334 58.200 -1.159 0.000 0.932 211 S CB -0.512 62.075 63.200 -1.021 0.000 0.775 211 S HN 0.470 nan 8.310 nan 0.000 0.531 212 K N 1.430 121.641 120.400 -0.315 0.000 2.090 212 K HA 0.556 4.876 4.320 0.001 0.000 0.249 212 K C 1.502 177.958 176.600 -0.239 0.000 0.995 212 K CA 0.317 56.464 56.287 -0.234 0.000 0.914 212 K CB 0.421 32.825 32.500 -0.161 0.000 1.057 212 K HN 0.231 nan 8.250 nan 0.000 0.462 213 G N 1.062 109.684 108.800 -0.298 0.000 2.698 213 G HA2 -0.323 3.638 3.960 0.001 0.000 0.337 213 G HA3 -0.323 3.638 3.960 0.001 0.000 0.337 213 G C -0.750 173.764 174.900 -0.644 0.000 1.286 213 G CA 0.603 45.446 45.100 -0.428 0.000 1.000 213 G HN 0.492 nan 8.290 nan 0.000 0.547 214 Y N 0.968 121.055 120.300 -0.355 0.000 2.338 214 Y HA 0.459 5.009 4.550 0.001 0.000 0.333 214 Y C 0.478 176.371 175.900 -0.010 0.000 0.968 214 Y CA -0.861 56.986 58.100 -0.422 0.000 1.123 214 Y CB 1.537 39.459 38.460 -0.897 0.000 1.165 214 Y HN 0.550 nan 8.280 nan 0.000 0.452 215 N N 4.055 122.995 118.700 0.401 0.000 2.427 215 N HA -0.050 4.691 4.740 0.001 0.000 0.269 215 N C 0.946 176.719 175.510 0.439 0.000 1.235 215 N CA 0.091 53.400 53.050 0.431 0.000 0.934 215 N CB 0.750 39.547 38.487 0.516 0.000 1.121 215 N HN 0.832 nan 8.380 nan 0.000 0.480 216 L N 6.799 128.246 121.223 0.372 0.000 2.013 216 L HA -0.164 4.177 4.340 0.001 0.000 0.212 216 L C 1.921 178.743 176.870 -0.081 0.000 1.073 216 L CA 1.801 56.694 54.840 0.090 0.000 0.753 216 L CB -1.046 40.902 42.059 -0.186 0.000 0.890 216 L HN 0.653 nan 8.230 nan 0.000 0.432 217 F N -0.221 119.649 119.950 -0.133 0.000 2.043 217 F HA -0.282 4.246 4.527 0.002 0.000 0.297 217 F C 2.073 177.788 175.800 -0.141 0.000 1.121 217 F CA 2.213 60.117 58.000 -0.160 0.000 1.199 217 F CB -0.721 38.207 39.000 -0.120 0.000 0.968 217 F HN 0.086 nan 8.300 nan 0.000 0.478 218 L N -0.342 120.575 121.223 -0.510 0.000 2.017 218 L HA -0.230 4.111 4.340 0.001 0.000 0.208 218 L C 2.432 179.138 176.870 -0.273 0.000 1.073 218 L CA 1.331 55.799 54.840 -0.621 0.000 0.745 218 L CB -1.026 40.873 42.059 -0.266 0.000 0.894 218 L HN 0.080 nan 8.230 nan 0.000 0.432 219 V N 0.120 120.059 119.914 0.042 0.000 2.343 219 V HA -0.285 3.835 4.120 0.001 0.000 0.247 219 V C 2.726 178.862 176.094 0.070 0.000 1.051 219 V CA 1.842 64.245 62.300 0.171 0.000 1.036 219 V CB -0.959 31.120 31.823 0.426 0.000 0.654 219 V HN 0.489 nan 8.190 nan 0.000 0.451 220 A N -0.126 122.624 122.820 -0.115 0.000 1.969 220 A HA 0.000 4.321 4.320 0.001 0.000 0.218 220 A C 2.408 179.533 177.584 -0.766 0.000 1.169 220 A CA 1.736 53.523 52.037 -0.417 0.000 0.635 220 A CB -0.629 18.077 19.000 -0.491 0.000 0.810 220 A HN 0.551 nan 8.150 nan 0.000 0.445 221 A N -0.718 121.805 122.820 -0.495 0.000 1.933 221 A HA -0.173 4.148 4.320 0.001 0.000 0.218 221 A C 1.984 179.656 177.584 0.146 0.000 1.175 221 A CA 2.008 53.909 52.037 -0.226 0.000 0.628 221 A CB -0.860 17.843 19.000 -0.496 0.000 0.814 221 A HN 0.814 nan 8.150 nan 0.000 0.444 222 H N -0.557 118.477 119.070 -0.060 0.000 2.326 222 H HA -0.087 4.469 4.556 0.001 0.000 0.301 222 H C 2.017 177.310 175.328 -0.058 0.000 1.081 222 H CA 1.724 57.795 56.048 0.039 0.000 1.334 222 H CB 0.068 29.845 29.762 0.025 0.000 1.385 222 H HN 0.357 nan 8.280 nan 0.000 0.504 223 E N 0.533 120.768 120.200 0.058 0.000 2.058 223 E HA -0.192 4.158 4.350 0.001 0.000 0.194 223 E C 2.288 178.902 176.600 0.024 0.000 0.997 223 E CA 1.255 57.654 56.400 -0.001 0.000 0.801 223 E CB -0.593 29.019 29.700 -0.147 0.000 0.746 223 E HN 0.625 nan 8.360 nan 0.000 0.450 224 F N 0.493 120.389 119.950 -0.091 0.000 2.333 224 F HA -0.105 4.422 4.527 0.001 0.000 0.300 224 F C 2.387 177.935 175.800 -0.420 0.000 1.083 224 F CA 0.253 58.108 58.000 -0.242 0.000 1.395 224 F CB -0.254 38.491 39.000 -0.424 0.000 1.056 224 F HN 0.140 nan 8.300 nan 0.000 0.529 225 G N -0.523 108.101 108.800 -0.294 0.000 2.432 225 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 225 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 225 G C 1.308 176.032 174.900 -0.293 0.000 1.135 225 G CA 0.632 45.287 45.100 -0.742 0.000 0.767 225 G HN 0.326 nan 8.290 nan 0.000 0.550 226 H N 0.897 119.938 119.070 -0.049 0.000 2.363 226 H HA 0.045 4.602 4.556 0.001 0.000 0.301 226 H C 2.934 178.336 175.328 0.124 0.000 1.074 226 H CA 1.274 57.393 56.048 0.118 0.000 1.354 226 H CB -0.395 29.414 29.762 0.079 0.000 1.397 226 H HN 0.274 nan 8.280 nan 0.000 0.516 227 S N 0.639 116.477 115.700 0.230 0.000 2.442 227 S HA -0.079 4.392 4.470 0.001 0.000 0.236 227 S C 1.895 176.738 174.600 0.404 0.000 1.007 227 S CA 0.545 58.910 58.200 0.276 0.000 0.965 227 S CB -0.023 63.341 63.200 0.273 0.000 0.773 227 S HN 0.099 nan 8.310 nan 0.000 0.504 228 L N 0.060 121.434 121.223 0.251 0.000 2.529 228 L HA 0.322 4.663 4.340 0.001 0.000 0.223 228 L C 1.698 178.803 176.870 0.391 0.000 1.113 228 L CA 0.923 55.976 54.840 0.354 0.000 0.861 228 L CB -0.638 41.441 42.059 0.034 0.000 1.012 228 L HN 0.445 nan 8.230 nan 0.000 0.461 229 G N -1.075 107.909 108.800 0.306 0.000 2.164 229 G HA2 -0.157 3.803 3.960 0.001 0.000 0.154 229 G HA3 -0.157 3.803 3.960 0.001 0.000 0.154 229 G C 0.058 175.193 174.900 0.392 0.000 1.014 229 G CA -0.399 44.918 45.100 0.362 0.000 0.683 229 G HN 0.131 nan 8.290 nan 0.000 0.500 230 L N 1.142 122.530 121.223 0.275 0.000 2.295 230 L HA 0.562 4.902 4.340 0.001 0.000 0.285 230 L C 0.187 176.980 176.870 -0.128 0.000 1.035 230 L CA -0.897 53.967 54.840 0.040 0.000 0.806 230 L CB 1.476 43.531 42.059 -0.007 0.000 1.214 230 L HN 0.119 nan 8.230 nan 0.000 0.426 231 D N 0.452 120.528 120.400 -0.541 0.000 2.507 231 D HA 0.195 4.836 4.640 0.001 0.000 0.280 231 D C -0.272 175.971 176.300 -0.095 0.000 1.219 231 D CA -0.358 53.219 54.000 -0.705 0.000 1.085 231 D CB 0.638 40.887 40.800 -0.919 0.000 1.134 231 D HN 0.395 nan 8.370 nan 0.000 0.583 232 H N -0.600 118.447 119.070 -0.038 0.000 2.732 232 H HA 0.231 4.787 4.556 0.001 0.000 0.351 232 H C -0.001 175.340 175.328 0.021 0.000 1.090 232 H CA -0.212 55.859 56.048 0.037 0.000 1.431 232 H CB 0.933 30.712 29.762 0.028 0.000 1.447 232 H HN 0.007 nan 8.280 nan 0.000 0.582 233 S N 1.046 116.878 115.700 0.221 0.000 2.617 233 S HA 0.083 4.554 4.470 0.001 0.000 0.283 233 S C 0.923 175.664 174.600 0.235 0.000 1.189 233 S CA -1.048 57.280 58.200 0.212 0.000 1.036 233 S CB 0.675 64.036 63.200 0.269 0.000 1.014 233 S HN 0.739 nan 8.310 nan 0.000 0.522 234 K N 1.806 122.339 120.400 0.222 0.000 2.374 234 K HA 0.146 4.466 4.320 0.001 0.000 0.196 234 K C -0.299 176.532 176.600 0.385 0.000 1.023 234 K CA -0.103 56.353 56.287 0.281 0.000 1.103 234 K CB -0.367 32.218 32.500 0.142 0.000 0.848 234 K HN 0.460 nan 8.250 nan 0.000 0.528 235 D N 2.975 123.559 120.400 0.307 0.000 2.339 235 D HA 0.166 4.807 4.640 0.001 0.000 0.241 235 D C -1.907 174.309 176.300 -0.141 0.000 1.183 235 D CA -2.500 51.562 54.000 0.103 0.000 0.859 235 D CB 1.757 42.613 40.800 0.093 0.000 1.067 235 D HN -0.139 nan 8.370 nan 0.000 0.484 236 P HA 0.033 nan 4.420 nan 0.000 0.229 236 P C 0.887 177.840 177.300 -0.578 0.000 1.150 236 P CA 0.624 62.960 63.100 -1.273 0.000 0.765 236 P CB 0.369 31.581 31.700 -0.814 0.000 0.783 237 G N -1.636 107.004 108.800 -0.266 0.000 3.233 237 G HA2 0.402 4.363 3.960 0.001 0.000 0.234 237 G HA3 0.402 4.363 3.960 0.001 0.000 0.234 237 G C 0.272 175.154 174.900 -0.029 0.000 1.137 237 G CA 0.126 45.152 45.100 -0.125 0.000 0.763 237 G HN 0.345 nan 8.290 nan 0.000 0.549 238 A N -0.122 122.717 122.820 0.032 0.000 2.312 238 A HA 0.631 4.952 4.320 0.001 0.000 0.328 238 A C 1.010 178.716 177.584 0.202 0.000 1.158 238 A CA -0.661 51.453 52.037 0.128 0.000 0.821 238 A CB 1.271 20.381 19.000 0.183 0.000 1.170 238 A HN 0.269 nan 8.150 nan 0.000 0.490 239 L N 1.450 122.797 121.223 0.207 0.000 2.191 239 L HA -0.050 4.291 4.340 0.001 0.000 0.212 239 L C 1.463 178.548 176.870 0.360 0.000 1.103 239 L CA 1.826 56.825 54.840 0.266 0.000 0.769 239 L CB -0.322 41.877 42.059 0.233 0.000 0.908 239 L HN 0.644 nan 8.230 nan 0.000 0.438 240 M N -0.899 118.881 119.600 0.300 0.000 2.581 240 M HA 0.086 4.566 4.480 0.001 0.000 0.224 240 M C -0.064 176.429 176.300 0.323 0.000 1.171 240 M CA -0.289 55.151 55.300 0.233 0.000 0.993 240 M CB -1.404 31.293 32.600 0.162 0.000 1.685 240 M HN 0.081 nan 8.290 nan 0.000 0.479 241 F N 4.208 124.263 119.950 0.175 0.000 2.467 241 F HA 0.257 4.785 4.527 0.001 0.000 0.362 241 F C -1.246 174.548 175.800 -0.011 0.000 1.090 241 F CA -2.253 55.785 58.000 0.063 0.000 1.202 241 F CB 0.797 39.824 39.000 0.045 0.000 1.113 241 F HN 0.043 nan 8.300 nan 0.000 0.541 242 P HA -0.047 nan 4.420 nan 0.000 0.296 242 P C -0.692 176.420 177.300 -0.312 0.000 1.447 242 P CA 0.770 63.461 63.100 -0.682 0.000 0.750 242 P CB -0.765 30.405 31.700 -0.883 0.000 1.451 243 I N -4.304 116.216 120.570 -0.083 0.000 2.686 243 I HA 0.503 4.673 4.170 0.001 0.000 0.295 243 I C -0.940 175.261 176.117 0.140 0.000 1.114 243 I CA -1.940 59.410 61.300 0.083 0.000 1.038 243 I CB 1.802 39.919 38.000 0.195 0.000 1.238 243 I HN -0.310 nan 8.210 nan 0.000 0.420 244 Y N 4.808 125.139 120.300 0.051 0.000 2.309 244 Y HA 0.719 5.270 4.550 0.001 0.000 0.327 244 Y C -0.021 175.945 175.900 0.110 0.000 1.172 244 Y CA 0.677 58.824 58.100 0.078 0.000 1.280 244 Y CB 1.035 39.584 38.460 0.149 0.000 1.234 244 Y HN 0.895 nan 8.280 nan 0.000 0.512 245 T N 3.162 117.229 114.554 -0.812 0.000 3.097 245 T HA 0.244 4.595 4.350 0.001 0.000 0.332 245 T C -1.493 172.808 174.700 -0.666 0.000 1.269 245 T CA -0.834 60.961 62.100 -0.508 0.000 1.076 245 T CB 0.409 69.164 68.868 -0.187 0.000 1.209 245 T HN 0.678 nan 8.240 nan 0.000 0.474 246 Y N 1.743 121.794 120.300 -0.415 0.000 2.307 246 Y HA 0.612 5.162 4.550 0.001 0.000 0.324 246 Y C -0.349 175.489 175.900 -0.103 0.000 1.238 246 Y CA 0.088 58.057 58.100 -0.218 0.000 1.280 246 Y CB 1.530 39.970 38.460 -0.033 0.000 1.248 246 Y HN 0.896 nan 8.280 nan 0.000 0.508 247 T N 4.076 117.854 114.554 -1.294 0.000 3.170 247 T HA 0.258 4.608 4.350 0.001 0.000 0.315 247 T C 0.277 174.374 174.700 -1.005 0.000 0.967 247 T CA -0.215 61.395 62.100 -0.817 0.000 1.024 247 T CB 1.096 69.794 68.868 -0.283 0.000 1.018 247 T HN 0.895 nan 8.240 nan 0.000 0.449 248 G N 1.832 110.264 108.800 -0.613 0.000 3.181 248 G HA2 0.084 4.045 3.960 0.001 0.000 0.219 248 G HA3 0.084 4.045 3.960 0.001 0.000 0.219 248 G C 0.477 175.359 174.900 -0.031 0.000 1.182 248 G CA -0.255 44.764 45.100 -0.135 0.000 0.791 248 G HN 0.581 nan 8.290 nan 0.000 0.537 249 K N 1.375 121.750 120.400 -0.042 0.000 2.472 249 K HA 0.125 4.446 4.320 0.001 0.000 0.280 249 K C 0.459 177.106 176.600 0.078 0.000 1.028 249 K CA -0.178 56.133 56.287 0.040 0.000 1.045 249 K CB 0.282 32.830 32.500 0.080 0.000 0.902 249 K HN 0.081 nan 8.250 nan 0.000 0.478 250 S N 3.676 119.416 115.700 0.066 0.000 2.549 250 S HA -0.045 4.426 4.470 0.001 0.000 0.283 250 S C -0.369 174.324 174.600 0.156 0.000 1.320 250 S CA 0.017 58.264 58.200 0.078 0.000 1.058 250 S CB 0.147 63.383 63.200 0.061 0.000 0.882 250 S HN 0.892 nan 8.310 nan 0.000 0.498 251 H N 2.494 121.574 119.070 0.016 0.000 2.702 251 H HA -0.219 4.337 4.556 0.001 0.000 0.328 251 H C -0.615 174.755 175.328 0.070 0.000 1.111 251 H CA 0.753 56.818 56.048 0.028 0.000 1.109 251 H CB -1.777 27.987 29.762 0.004 0.000 1.606 251 H HN 0.636 nan 8.280 nan 0.000 0.399 252 F N 2.746 122.800 119.950 0.173 0.000 2.590 252 F HA 0.225 4.753 4.527 0.001 0.000 0.389 252 F C 0.386 176.285 175.800 0.165 0.000 1.049 252 F CA -0.006 58.086 58.000 0.153 0.000 1.199 252 F CB 0.244 39.388 39.000 0.240 0.000 1.058 252 F HN 0.365 nan 8.300 nan 0.000 0.556 253 M N 6.044 125.298 119.600 -0.577 0.000 2.528 253 M HA 0.390 4.871 4.480 0.001 0.000 0.318 253 M C -1.054 174.761 176.300 -0.808 0.000 1.195 253 M CA -0.516 54.501 55.300 -0.472 0.000 1.000 253 M CB 1.498 33.899 32.600 -0.332 0.000 1.615 253 M HN 0.528 nan 8.290 nan 0.000 0.469 254 L N 4.293 125.248 121.223 -0.448 0.000 2.360 254 L HA 0.304 4.645 4.340 0.001 0.000 0.276 254 L C -2.005 174.693 176.870 -0.287 0.000 1.121 254 L CA -1.682 52.923 54.840 -0.392 0.000 0.845 254 L CB 0.764 42.631 42.059 -0.320 0.000 1.143 254 L HN 0.479 nan 8.230 nan 0.000 0.452 255 P HA -0.024 nan 4.420 nan 0.000 0.269 255 P C 0.164 177.426 177.300 -0.064 0.000 1.211 255 P CA -0.284 62.739 63.100 -0.128 0.000 0.781 255 P CB 0.563 32.230 31.700 -0.053 0.000 0.877 256 D N 0.861 121.238 120.400 -0.039 0.000 2.106 256 D HA -0.209 4.431 4.640 0.001 0.000 0.191 256 D C 1.388 177.711 176.300 0.039 0.000 0.997 256 D CA 1.677 55.674 54.000 -0.005 0.000 0.834 256 D CB -0.500 40.300 40.800 0.001 0.000 0.956 256 D HN 0.536 nan 8.370 nan 0.000 0.448 257 D N 0.775 121.218 120.400 0.071 0.000 2.104 257 D HA -0.152 4.488 4.640 0.001 0.000 0.194 257 D C 1.504 177.895 176.300 0.150 0.000 0.994 257 D CA 1.265 55.354 54.000 0.148 0.000 0.830 257 D CB 0.061 40.958 40.800 0.163 0.000 0.959 257 D HN 0.087 nan 8.370 nan 0.000 0.452 258 D N -0.376 120.100 120.400 0.126 0.000 2.144 258 D HA -0.111 4.530 4.640 0.001 0.000 0.200 258 D C 2.306 178.689 176.300 0.139 0.000 0.978 258 D CA 0.588 54.692 54.000 0.174 0.000 0.833 258 D CB -0.026 40.866 40.800 0.153 0.000 0.961 258 D HN 0.200 nan 8.370 nan 0.000 0.470 259 V N 1.562 121.509 119.914 0.056 0.000 2.261 259 V HA -0.274 3.847 4.120 0.001 0.000 0.246 259 V C 2.581 178.675 176.094 0.001 0.000 1.047 259 V CA 1.667 63.996 62.300 0.047 0.000 1.015 259 V CB -0.586 31.243 31.823 0.011 0.000 0.642 259 V HN 0.175 nan 8.190 nan 0.000 0.446 260 Q N -0.059 119.712 119.800 -0.048 0.000 2.135 260 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 260 Q C 2.358 178.046 176.000 -0.520 0.000 0.981 260 Q CA 1.720 57.434 55.803 -0.147 0.000 0.856 260 Q CB -0.545 28.187 28.738 -0.010 0.000 0.902 260 Q HN 0.739 nan 8.270 nan 0.000 0.425 261 G N 0.746 109.093 108.800 -0.754 0.000 2.408 261 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 261 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 261 G C 1.357 176.030 174.900 -0.379 0.000 1.150 261 G CA 0.414 44.820 45.100 -1.157 0.000 0.776 261 G HN 0.254 nan 8.290 nan 0.000 0.542 262 I N 0.363 120.901 120.570 -0.054 0.000 2.406 262 I HA 0.014 4.184 4.170 0.001 0.000 0.249 262 I C 2.677 178.858 176.117 0.107 0.000 1.122 262 I CA 1.006 62.390 61.300 0.139 0.000 1.431 262 I CB -0.146 38.108 38.000 0.424 0.000 1.087 262 I HN 0.201 nan 8.210 nan 0.000 0.424 263 Q N -0.446 119.381 119.800 0.045 0.000 2.297 263 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 263 Q C 2.120 178.109 176.000 -0.017 0.000 0.962 263 Q CA 1.416 57.248 55.803 0.048 0.000 0.879 263 Q CB -0.229 28.533 28.738 0.039 0.000 0.947 263 Q HN 0.640 nan 8.270 nan 0.000 0.462 264 S N -0.478 115.161 115.700 -0.101 0.000 2.555 264 S HA -0.027 4.443 4.470 0.001 0.000 0.230 264 S C 1.459 175.995 174.600 -0.106 0.000 0.978 264 S CA 0.517 58.667 58.200 -0.083 0.000 0.934 264 S CB 0.145 63.290 63.200 -0.092 0.000 0.766 264 S HN 0.144 nan 8.310 nan 0.000 0.533 265 L N -1.108 120.005 121.223 -0.184 0.000 2.467 265 L HA 0.445 4.786 4.340 0.001 0.000 0.213 265 L C 0.928 177.454 176.870 -0.572 0.000 1.053 265 L CA 0.970 55.556 54.840 -0.424 0.000 0.847 265 L CB -0.340 41.347 42.059 -0.620 0.000 1.075 265 L HN 0.295 nan 8.230 nan 0.000 0.479 266 Y N -0.685 119.651 120.300 0.059 0.000 2.527 266 Y HA 0.621 5.172 4.550 0.001 0.000 0.247 266 Y C 1.268 177.197 175.900 0.047 0.000 1.138 266 Y CA -0.317 57.819 58.100 0.060 0.000 1.228 266 Y CB 0.009 38.514 38.460 0.075 0.000 1.252 266 Y HN 0.076 nan 8.280 nan 0.000 0.531 267 G N 1.636 110.511 108.800 0.125 0.000 2.828 267 G HA2 -0.199 3.762 3.960 0.001 0.000 0.463 267 G HA3 -0.199 3.762 3.960 0.001 0.000 0.463 267 G C -2.754 172.209 174.900 0.106 0.000 1.394 267 G CA -0.888 44.267 45.100 0.093 0.000 0.862 267 G HN 0.027 nan 8.290 nan 0.000 0.540 268 P HA 0.572 nan 4.420 nan 0.000 0.274 268 P C 0.579 177.924 177.300 0.074 0.000 1.256 268 P CA 0.884 64.028 63.100 0.072 0.000 0.795 268 P CB 1.444 33.174 31.700 0.051 0.000 1.038 269 G N 0.000 108.842 108.800 0.069 0.000 5.446 269 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 269 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 269 G CA 0.000 45.137 45.100 0.061 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925