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 3kry_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 SLYG 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 0.000 175.863 175.900 -0.061 0.000 1.272 104 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 104 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 105 N N 0.031 118.674 118.700 -0.094 0.000 2.329 105 N HA 0.522 5.255 4.740 -0.011 0.000 0.282 105 N C -1.032 174.378 175.510 -0.167 0.000 1.198 105 N CA -0.215 52.771 53.050 -0.107 0.000 0.790 105 N CB 3.059 41.486 38.487 -0.100 0.000 1.579 105 N HN 1.344 nan 8.380 nan 0.000 0.475 106 V N -1.164 118.674 119.914 -0.127 0.000 2.863 106 V HA 0.583 4.697 4.120 -0.011 0.000 0.307 106 V C -0.214 175.787 176.094 -0.154 0.000 1.061 106 V CA -0.794 61.439 62.300 -0.112 0.000 1.024 106 V CB 0.248 32.059 31.823 -0.021 0.000 1.049 106 V HN 0.626 nan 8.190 nan 0.000 0.471 107 F N 2.915 122.855 119.950 -0.017 0.000 2.410 107 F HA 0.499 5.019 4.527 -0.011 0.000 0.334 107 F C -1.228 174.555 175.800 -0.028 0.000 1.134 107 F CA -1.383 56.603 58.000 -0.023 0.000 1.227 107 F CB 0.420 39.401 39.000 -0.031 0.000 1.194 107 F HN 0.486 nan 8.300 nan 0.000 0.571 108 P HA 0.048 nan 4.420 nan 0.000 0.270 108 P C 0.149 177.479 177.300 0.049 0.000 1.223 108 P CA -0.406 62.739 63.100 0.076 0.000 0.785 108 P CB 0.657 32.379 31.700 0.037 0.000 0.923 109 R N 0.620 121.125 120.500 0.009 0.000 2.280 109 R HA 0.002 4.336 4.340 -0.011 0.000 0.207 109 R C 0.430 176.706 176.300 -0.040 0.000 1.043 109 R CA 1.087 57.181 56.100 -0.010 0.000 1.006 109 R CB -0.874 29.418 30.300 -0.013 0.000 0.885 109 R HN 0.677 nan 8.270 nan 0.000 0.467 110 T N -3.125 111.394 114.554 -0.059 0.000 2.901 110 T HA 0.436 4.779 4.350 -0.011 0.000 0.293 110 T C -0.194 174.439 174.700 -0.111 0.000 1.084 110 T CA -1.025 61.021 62.100 -0.089 0.000 1.008 110 T CB 1.175 69.977 68.868 -0.109 0.000 1.170 110 T HN 0.006 nan 8.240 nan 0.000 0.509 111 L N 2.521 123.663 121.223 -0.134 0.000 2.433 111 L HA 0.433 4.767 4.340 -0.011 0.000 0.284 111 L C 0.457 177.212 176.870 -0.192 0.000 1.120 111 L CA -0.142 54.594 54.840 -0.174 0.000 0.879 111 L CB -0.412 41.539 42.059 -0.179 0.000 1.232 111 L HN 0.760 nan 8.230 nan 0.000 0.454 112 K N 1.907 122.188 120.400 -0.198 0.000 2.555 112 K HA 0.440 4.754 4.320 -0.011 0.000 0.279 112 K C -1.654 174.889 176.600 -0.096 0.000 0.986 112 K CA -1.058 55.144 56.287 -0.142 0.000 0.880 112 K CB 1.084 33.456 32.500 -0.214 0.000 1.474 112 K HN 0.084 nan 8.250 nan 0.000 0.433 113 W N 0.876 122.342 121.300 0.276 0.000 2.218 113 W HA 0.238 4.869 4.660 -0.048 0.000 0.326 113 W C 0.793 177.430 176.519 0.198 0.000 1.276 113 W CA -0.326 57.141 57.345 0.204 0.000 1.210 113 W CB 1.422 30.973 29.460 0.152 0.000 1.143 113 W HN 0.634 nan 8.180 nan 0.000 0.563 114 S N 0.791 116.703 115.700 0.354 0.000 2.540 114 S HA 0.025 4.488 4.470 -0.011 0.000 0.218 114 S C 0.192 174.903 174.600 0.186 0.000 0.977 114 S CA -0.233 58.100 58.200 0.222 0.000 0.918 114 S CB -0.257 63.031 63.200 0.147 0.000 0.806 114 S HN 0.396 nan 8.310 nan 0.000 0.496 115 K N 0.068 120.592 120.400 0.205 0.000 2.203 115 K HA 0.469 4.783 4.320 -0.011 0.000 0.251 115 K C 0.180 176.791 176.600 0.019 0.000 0.944 115 K CA -0.821 55.516 56.287 0.083 0.000 0.829 115 K CB 0.959 33.480 32.500 0.035 0.000 1.125 115 K HN -0.151 nan 8.250 nan 0.000 0.430 116 M N 0.744 120.315 119.600 -0.049 0.000 2.501 116 M HA 0.103 4.576 4.480 -0.011 0.000 0.261 116 M C -0.306 175.826 176.300 -0.280 0.000 1.129 116 M CA 0.421 55.640 55.300 -0.135 0.000 1.126 116 M CB -0.674 31.881 32.600 -0.075 0.000 1.359 116 M HN 0.571 nan 8.290 nan 0.000 0.471 117 N N 1.499 120.051 118.700 -0.247 0.000 2.437 117 N HA 0.481 5.215 4.740 -0.011 0.000 0.259 117 N C -0.887 174.400 175.510 -0.371 0.000 0.983 117 N CA -0.009 52.858 53.050 -0.304 0.000 0.937 117 N CB 2.033 40.404 38.487 -0.192 0.000 1.122 117 N HN 0.178 nan 8.380 nan 0.000 0.499 118 L N 0.837 121.750 121.223 -0.516 0.000 2.323 118 L HA 0.562 4.896 4.340 -0.011 0.000 0.265 118 L C 0.476 177.139 176.870 -0.345 0.000 1.012 118 L CA -0.846 53.676 54.840 -0.530 0.000 0.820 118 L CB 2.230 43.843 42.059 -0.743 0.000 1.334 118 L HN 0.467 nan 8.230 nan 0.000 0.427 119 T N -1.640 112.745 114.554 -0.281 0.000 2.887 119 T HA 0.668 5.012 4.350 -0.011 0.000 0.288 119 T C -0.886 173.726 174.700 -0.147 0.000 1.021 119 T CA -0.623 61.351 62.100 -0.209 0.000 1.000 119 T CB 1.605 70.358 68.868 -0.192 0.000 1.034 119 T HN 0.481 nan 8.240 nan 0.000 0.467 120 Y N 0.102 120.231 120.300 -0.286 0.000 2.570 120 Y HA 0.842 5.415 4.550 0.039 0.000 0.345 120 Y C -0.457 175.341 175.900 -0.171 0.000 1.014 120 Y CA -1.554 56.391 58.100 -0.258 0.000 1.063 120 Y CB 1.776 39.997 38.460 -0.398 0.000 1.272 120 Y HN 0.966 nan 8.280 nan 0.000 0.477 121 R N 3.259 123.748 120.500 -0.018 0.000 2.574 121 R HA 0.563 4.896 4.340 -0.011 0.000 0.288 121 R C -1.963 174.343 176.300 0.010 0.000 1.004 121 R CA -0.719 55.337 56.100 -0.072 0.000 0.895 121 R CB 1.406 31.671 30.300 -0.059 0.000 1.191 121 R HN 0.978 nan 8.270 nan 0.000 0.444 122 I N 5.890 126.460 120.570 -0.001 0.000 2.294 122 I HA 0.074 4.237 4.170 -0.011 0.000 0.295 122 I C 1.216 177.315 176.117 -0.030 0.000 1.098 122 I CA -0.378 60.897 61.300 -0.043 0.000 1.277 122 I CB 1.521 39.476 38.000 -0.075 0.000 1.434 122 I HN 0.548 nan 8.210 nan 0.000 0.498 123 V N 6.142 126.054 119.914 -0.004 0.000 2.427 123 V HA -0.137 3.976 4.120 -0.011 0.000 0.248 123 V C 0.852 177.006 176.094 0.101 0.000 1.051 123 V CA 1.523 63.853 62.300 0.051 0.000 1.048 123 V CB -0.944 30.905 31.823 0.044 0.000 0.666 123 V HN 0.995 nan 8.190 nan 0.000 0.456 124 N N -2.443 116.308 118.700 0.085 0.000 3.106 124 N HA 0.370 5.104 4.740 -0.011 0.000 0.253 124 N C -1.989 173.587 175.510 0.109 0.000 1.506 124 N CA -0.785 52.376 53.050 0.185 0.000 0.876 124 N CB 1.567 40.166 38.487 0.188 0.000 1.452 124 N HN -0.010 nan 8.380 nan 0.000 0.542 125 Y N -0.255 120.046 120.300 0.002 0.000 2.477 125 Y HA 0.369 4.923 4.550 0.006 0.000 0.347 125 Y C 0.512 176.059 175.900 -0.588 0.000 0.981 125 Y CA -0.619 57.304 58.100 -0.295 0.000 1.033 125 Y CB 2.226 40.414 38.460 -0.454 0.000 1.245 125 Y HN 0.574 nan 8.280 nan 0.000 0.455 126 T N 3.422 117.302 114.554 -1.122 0.000 2.926 126 T HA 0.112 4.455 4.350 -0.011 0.000 0.307 126 T C -1.698 172.821 174.700 -0.301 0.000 1.059 126 T CA -1.256 60.347 62.100 -0.828 0.000 1.122 126 T CB 0.650 68.928 68.868 -0.982 0.000 0.972 126 T HN 0.454 nan 8.240 nan 0.000 0.545 127 P HA 0.024 nan 4.420 nan 0.000 0.222 127 P C 0.780 178.054 177.300 -0.044 0.000 1.147 127 P CA 0.636 63.699 63.100 -0.061 0.000 0.790 127 P CB 0.174 31.859 31.700 -0.026 0.000 0.780 128 D N -1.384 118.991 120.400 -0.041 0.000 2.277 128 D HA 0.045 4.678 4.640 -0.011 0.000 0.208 128 D C 0.932 177.230 176.300 -0.005 0.000 0.962 128 D CA 1.051 55.049 54.000 -0.003 0.000 0.865 128 D CB 0.046 40.876 40.800 0.050 0.000 0.939 128 D HN 0.258 nan 8.370 nan 0.000 0.510 129 M N -0.627 118.957 119.600 -0.027 0.000 2.619 129 M HA 0.205 4.679 4.480 -0.011 0.000 0.297 129 M C 0.051 176.350 176.300 -0.002 0.000 1.229 129 M CA -0.752 54.540 55.300 -0.014 0.000 0.860 129 M CB 2.621 35.206 32.600 -0.026 0.000 1.741 129 M HN -0.257 nan 8.290 nan 0.000 0.462 130 T N -2.995 111.574 114.554 0.025 0.000 2.813 130 T HA 0.148 4.492 4.350 -0.011 0.000 0.297 130 T C 0.769 175.533 174.700 0.106 0.000 1.036 130 T CA -0.000 62.142 62.100 0.071 0.000 1.044 130 T CB 0.444 69.340 68.868 0.047 0.000 0.993 130 T HN 0.647 nan 8.240 nan 0.000 0.535 131 H N 0.396 119.403 119.070 -0.104 0.000 2.387 131 H HA -0.018 4.534 4.556 -0.006 0.000 0.299 131 H C 2.619 177.977 175.328 0.050 0.000 1.099 131 H CA 1.961 57.917 56.048 -0.155 0.000 1.315 131 H CB -0.590 28.939 29.762 -0.387 0.000 1.380 131 H HN 0.695 nan 8.280 nan 0.000 0.513 132 S N -0.031 115.757 115.700 0.147 0.000 2.356 132 S HA -0.173 4.291 4.470 -0.011 0.000 0.223 132 S C 1.970 176.620 174.600 0.084 0.000 1.032 132 S CA 1.355 59.620 58.200 0.109 0.000 1.005 132 S CB -0.060 63.178 63.200 0.062 0.000 0.867 132 S HN 0.514 nan 8.310 nan 0.000 0.449 133 E N -0.022 120.209 120.200 0.052 0.000 2.085 133 E HA -0.113 4.231 4.350 -0.011 0.000 0.194 133 E C 2.140 178.716 176.600 -0.040 0.000 0.994 133 E CA 1.508 57.913 56.400 0.009 0.000 0.801 133 E CB -0.199 29.501 29.700 0.001 0.000 0.743 133 E HN 0.375 nan 8.360 nan 0.000 0.453 134 V N 1.293 121.186 119.914 -0.036 0.000 2.307 134 V HA -0.250 3.863 4.120 -0.011 0.000 0.245 134 V C 1.979 177.966 176.094 -0.179 0.000 1.045 134 V CA 1.935 64.106 62.300 -0.215 0.000 1.024 134 V CB -0.445 31.337 31.823 -0.068 0.000 0.651 134 V HN 0.225 nan 8.190 nan 0.000 0.449 135 E N -0.224 120.056 120.200 0.134 0.000 2.085 135 E HA -0.243 4.101 4.350 -0.011 0.000 0.194 135 E C 2.263 178.977 176.600 0.190 0.000 0.994 135 E CA 1.191 57.743 56.400 0.255 0.000 0.801 135 E CB -0.120 29.754 29.700 0.290 0.000 0.743 135 E HN 0.344 nan 8.360 nan 0.000 0.453 136 K N 0.405 120.864 120.400 0.097 0.000 2.103 136 K HA 0.009 4.323 4.320 -0.011 0.000 0.204 136 K C 1.835 178.462 176.600 0.046 0.000 1.052 136 K CA 1.119 57.451 56.287 0.074 0.000 0.945 136 K CB -0.571 31.950 32.500 0.035 0.000 0.722 136 K HN 0.126 nan 8.250 nan 0.000 0.443 137 A N 0.193 122.991 122.820 -0.037 0.000 1.877 137 A HA -0.133 4.181 4.320 -0.011 0.000 0.216 137 A C 1.962 179.605 177.584 0.099 0.000 1.186 137 A CA 1.374 53.390 52.037 -0.035 0.000 0.620 137 A CB -0.698 18.175 19.000 -0.212 0.000 0.822 137 A HN 0.193 nan 8.150 nan 0.000 0.443 138 F N 0.018 120.024 119.950 0.093 0.000 2.146 138 F HA -0.034 4.501 4.527 0.015 0.000 0.298 138 F C 2.191 178.088 175.800 0.162 0.000 1.096 138 F CA 1.285 59.349 58.000 0.107 0.000 1.275 138 F CB -0.706 38.360 39.000 0.110 0.000 1.008 138 F HN 0.210 nan 8.300 nan 0.000 0.480 139 K N 0.570 121.199 120.400 0.382 0.000 2.063 139 K HA -0.221 4.093 4.320 -0.011 0.000 0.208 139 K C 2.244 179.004 176.600 0.266 0.000 1.048 139 K CA 1.525 58.011 56.287 0.331 0.000 0.928 139 K CB -0.112 32.550 32.500 0.270 0.000 0.713 139 K HN 0.091 nan 8.250 nan 0.000 0.442 140 K N -0.299 120.229 120.400 0.213 0.000 2.097 140 K HA -0.077 4.236 4.320 -0.011 0.000 0.205 140 K C 1.913 178.724 176.600 0.352 0.000 1.050 140 K CA 1.031 57.424 56.287 0.176 0.000 0.938 140 K CB -0.063 32.386 32.500 -0.084 0.000 0.718 140 K HN 0.219 nan 8.250 nan 0.000 0.442 141 A N 0.448 123.493 122.820 0.375 0.000 1.898 141 A HA -0.118 4.195 4.320 -0.011 0.000 0.216 141 A C 1.831 179.487 177.584 0.120 0.000 1.181 141 A CA 1.171 53.295 52.037 0.146 0.000 0.620 141 A CB -0.686 18.290 19.000 -0.040 0.000 0.819 141 A HN 0.294 nan 8.150 nan 0.000 0.442 142 F N 0.078 120.119 119.950 0.152 0.000 2.234 142 F HA -0.065 4.553 4.527 0.151 0.000 0.299 142 F C 2.200 178.024 175.800 0.039 0.000 1.087 142 F CA 1.638 59.526 58.000 -0.187 0.000 1.340 142 F CB -0.253 38.304 39.000 -0.738 0.000 1.031 142 F HN 0.175 nan 8.300 nan 0.000 0.500 143 K N 0.385 120.948 120.400 0.271 0.000 2.147 143 K HA -0.134 4.180 4.320 -0.011 0.000 0.205 143 K C 2.012 178.708 176.600 0.160 0.000 1.049 143 K CA 1.005 57.430 56.287 0.231 0.000 0.936 143 K CB -0.209 32.401 32.500 0.183 0.000 0.722 143 K HN 0.077 nan 8.250 nan 0.000 0.446 144 V N 0.033 119.975 119.914 0.047 0.000 2.380 144 V HA -0.274 3.840 4.120 -0.011 0.000 0.251 144 V C 1.564 177.527 176.094 -0.219 0.000 1.063 144 V CA 2.104 64.298 62.300 -0.177 0.000 1.055 144 V CB -0.493 31.004 31.823 -0.544 0.000 0.657 144 V HN 0.481 nan 8.190 nan 0.000 0.455 145 W N -0.345 121.079 121.300 0.207 0.000 2.683 145 W HA 0.016 4.638 4.660 -0.064 0.000 0.267 145 W C 2.782 179.451 176.519 0.250 0.000 1.243 145 W CA 0.691 58.169 57.345 0.222 0.000 1.380 145 W CB -0.483 29.119 29.460 0.238 0.000 1.063 145 W HN 0.238 nan 8.180 nan 0.000 0.599 146 S N -0.312 115.699 115.700 0.519 0.000 2.428 146 S HA -0.158 4.306 4.470 -0.011 0.000 0.230 146 S C 1.212 175.951 174.600 0.231 0.000 1.014 146 S CA 1.408 59.834 58.200 0.377 0.000 0.957 146 S CB -0.450 63.003 63.200 0.422 0.000 0.784 146 S HN 0.057 nan 8.310 nan 0.000 0.499 147 D N 1.478 121.998 120.400 0.200 0.000 2.312 147 D HA 0.007 4.641 4.640 -0.011 0.000 0.211 147 D C 1.571 177.946 176.300 0.126 0.000 0.964 147 D CA 1.154 55.235 54.000 0.135 0.000 0.877 147 D CB 0.271 41.134 40.800 0.105 0.000 0.924 147 D HN 0.596 nan 8.370 nan 0.000 0.515 148 V N -2.917 117.095 119.914 0.164 0.000 3.252 148 V HA 0.356 4.470 4.120 -0.011 0.000 0.320 148 V C 0.332 176.540 176.094 0.190 0.000 1.459 148 V CA 0.111 62.506 62.300 0.158 0.000 1.095 148 V CB 0.148 32.065 31.823 0.158 0.000 0.997 148 V HN 0.044 nan 8.190 nan 0.000 0.469 149 T N -3.570 111.100 114.554 0.193 0.000 2.812 149 T HA 0.645 4.988 4.350 -0.011 0.000 0.294 149 T C -2.742 172.025 174.700 0.112 0.000 1.159 149 T CA -1.127 61.080 62.100 0.177 0.000 1.008 149 T CB 1.542 70.534 68.868 0.207 0.000 1.289 149 T HN -0.019 nan 8.240 nan 0.000 0.514 150 P HA 0.296 nan 4.420 nan 0.000 0.245 150 P C 0.031 177.299 177.300 -0.052 0.000 1.212 150 P CA -0.039 63.080 63.100 0.031 0.000 0.774 150 P CB -0.191 31.538 31.700 0.049 0.000 0.999 151 L N 0.253 121.412 121.223 -0.106 0.000 2.426 151 L HA 0.162 4.496 4.340 -0.011 0.000 0.271 151 L C 0.752 177.405 176.870 -0.362 0.000 1.169 151 L CA 0.310 54.956 54.840 -0.323 0.000 0.836 151 L CB 0.103 41.919 42.059 -0.405 0.000 1.112 151 L HN -0.023 nan 8.230 nan 0.000 0.465 152 N N 1.792 120.126 118.700 -0.611 0.000 2.242 152 N HA 0.556 5.290 4.740 -0.011 0.000 0.292 152 N C -1.438 173.585 175.510 -0.812 0.000 1.125 152 N CA -0.441 52.320 53.050 -0.481 0.000 0.783 152 N CB 2.261 40.616 38.487 -0.220 0.000 1.558 152 N HN 0.202 nan 8.380 nan 0.000 0.472 153 F N 0.109 119.980 119.950 -0.132 0.000 2.518 153 F HA 0.409 4.963 4.527 0.045 0.000 0.323 153 F C 0.300 176.025 175.800 -0.126 0.000 1.129 153 F CA -0.469 57.400 58.000 -0.218 0.000 0.920 153 F CB 2.078 40.828 39.000 -0.418 0.000 1.160 153 F HN 0.062 nan 8.300 nan 0.000 0.440 154 T N 2.733 117.260 114.554 -0.045 0.000 2.829 154 T HA 0.419 4.763 4.350 -0.011 0.000 0.280 154 T C -0.415 174.042 174.700 -0.405 0.000 0.999 154 T CA -0.804 61.214 62.100 -0.136 0.000 0.983 154 T CB 1.731 70.519 68.868 -0.134 0.000 0.968 154 T HN 0.522 nan 8.240 nan 0.000 0.446 155 R N 2.670 122.840 120.500 -0.550 0.000 2.441 155 R HA 0.559 4.893 4.340 -0.011 0.000 0.284 155 R C -1.067 174.968 176.300 -0.441 0.000 1.070 155 R CA -0.468 55.078 56.100 -0.923 0.000 1.047 155 R CB 0.377 30.216 30.300 -0.768 0.000 1.016 155 R HN 0.557 nan 8.270 nan 0.000 0.477 156 L N 3.507 124.480 121.223 -0.417 0.000 2.346 156 L HA 0.318 4.652 4.340 -0.011 0.000 0.276 156 L C 1.003 177.771 176.870 -0.170 0.000 1.006 156 L CA -0.705 54.031 54.840 -0.173 0.000 0.817 156 L CB 2.025 44.007 42.059 -0.129 0.000 1.272 156 L HN 0.774 nan 8.230 nan 0.000 0.421 157 H N 0.580 119.616 119.070 -0.056 0.000 2.544 157 H HA 0.084 4.638 4.556 -0.003 0.000 0.269 157 H C -0.736 174.603 175.328 0.019 0.000 0.970 157 H CA 0.478 56.528 56.048 0.003 0.000 1.219 157 H CB 0.703 30.477 29.762 0.019 0.000 1.421 157 H HN 0.722 nan 8.280 nan 0.000 0.555 158 D N -1.920 118.539 120.400 0.098 0.000 2.643 158 D HA 0.437 5.071 4.640 -0.011 0.000 0.283 158 D C 0.574 176.890 176.300 0.026 0.000 1.242 158 D CA -0.207 53.830 54.000 0.062 0.000 0.863 158 D CB 1.136 41.978 40.800 0.069 0.000 1.382 158 D HN 0.159 nan 8.370 nan 0.000 0.444 159 G N -0.829 107.985 108.800 0.022 0.000 2.593 159 G HA2 -0.069 3.884 3.960 -0.011 0.000 0.237 159 G HA3 -0.069 3.884 3.960 -0.011 0.000 0.237 159 G C -0.859 174.042 174.900 0.001 0.000 1.312 159 G CA -0.165 44.941 45.100 0.011 0.000 0.896 159 G HN 0.738 nan 8.290 nan 0.000 0.574 160 I N 1.914 122.483 120.570 -0.003 0.000 2.304 160 I HA 0.634 4.798 4.170 -0.011 0.000 0.291 160 I C 1.058 177.163 176.117 -0.020 0.000 1.018 160 I CA -0.225 61.072 61.300 -0.005 0.000 1.260 160 I CB 0.068 38.071 38.000 0.006 0.000 1.390 160 I HN 1.068 nan 8.210 nan 0.000 0.475 161 A N 5.293 128.097 122.820 -0.027 0.000 2.281 161 A HA 0.449 4.762 4.320 -0.011 0.000 0.329 161 A C 0.932 178.498 177.584 -0.030 0.000 1.122 161 A CA -0.507 51.498 52.037 -0.053 0.000 0.850 161 A CB 0.765 19.722 19.000 -0.071 0.000 1.207 161 A HN 0.703 nan 8.150 nan 0.000 0.495 162 D N 0.075 120.427 120.400 -0.080 0.000 2.092 162 D HA -0.093 4.541 4.640 -0.011 0.000 0.193 162 D C 0.286 176.614 176.300 0.047 0.000 0.994 162 D CA 1.771 55.724 54.000 -0.079 0.000 0.828 162 D CB -0.047 40.490 40.800 -0.437 0.000 0.963 162 D HN 0.493 nan 8.370 nan 0.000 0.450 163 I N 1.980 122.553 120.570 0.005 0.000 2.388 163 I HA 0.105 4.268 4.170 -0.011 0.000 0.281 163 I C -0.124 176.036 176.117 0.072 0.000 1.046 163 I CA -0.348 61.004 61.300 0.086 0.000 1.187 163 I CB 0.970 39.007 38.000 0.062 0.000 1.351 163 I HN -0.256 nan 8.210 nan 0.000 0.472 164 M N 7.100 126.745 119.600 0.076 0.000 2.146 164 M HA 0.458 4.932 4.480 -0.011 0.000 0.357 164 M C -0.374 175.977 176.300 0.085 0.000 1.261 164 M CA -0.120 55.214 55.300 0.056 0.000 1.106 164 M CB 1.143 33.761 32.600 0.030 0.000 1.612 164 M HN 0.385 nan 8.290 nan 0.000 0.470 165 I N 2.938 123.532 120.570 0.039 0.000 2.378 165 I HA 0.427 4.590 4.170 -0.011 0.000 0.291 165 I C 0.002 176.107 176.117 -0.021 0.000 0.992 165 I CA -0.289 61.009 61.300 -0.004 0.000 1.154 165 I CB 1.817 39.681 38.000 -0.226 0.000 1.315 165 I HN 0.750 nan 8.210 nan 0.000 0.448 166 S N 4.773 120.477 115.700 0.007 0.000 2.579 166 S HA 0.700 5.163 4.470 -0.011 0.000 0.272 166 S C -1.085 173.442 174.600 -0.122 0.000 1.141 166 S CA -0.826 57.365 58.200 -0.016 0.000 0.843 166 S CB 1.673 64.876 63.200 0.004 0.000 1.122 166 S HN 0.276 nan 8.310 nan 0.000 0.468 167 F N 0.593 120.572 119.950 0.048 0.000 2.458 167 F HA 0.832 5.376 4.527 0.028 0.000 0.336 167 F C 0.971 176.791 175.800 0.033 0.000 1.114 167 F CA 0.102 58.130 58.000 0.047 0.000 0.987 167 F CB 2.282 41.283 39.000 0.002 0.000 1.130 167 F HN 1.108 nan 8.300 nan 0.000 0.458 168 G N 2.312 111.220 108.800 0.181 0.000 2.682 168 G HA2 0.733 4.687 3.960 -0.011 0.000 0.290 168 G HA3 0.733 4.687 3.960 -0.011 0.000 0.290 168 G C -1.754 173.251 174.900 0.174 0.000 1.425 168 G CA -0.859 44.330 45.100 0.148 0.000 0.807 168 G HN 0.757 nan 8.290 nan 0.000 0.482 169 I N -3.315 117.400 120.570 0.242 0.000 2.934 169 I HA 0.714 4.878 4.170 -0.011 0.000 0.306 169 I C 0.346 176.686 176.117 0.372 0.000 1.110 169 I CA -1.132 60.337 61.300 0.282 0.000 1.019 169 I CB 2.338 40.440 38.000 0.170 0.000 1.227 169 I HN 0.570 nan 8.210 nan 0.000 0.434 170 K N 1.252 121.884 120.400 0.387 0.000 2.004 170 K HA -0.212 4.102 4.320 -0.011 0.000 0.116 170 K C -0.177 176.646 176.600 0.371 0.000 1.340 170 K CA 1.403 57.883 56.287 0.321 0.000 0.509 170 K CB -1.326 31.295 32.500 0.202 0.000 0.538 170 K HN 0.826 nan 8.250 nan 0.000 0.955 171 E N 2.979 123.314 120.200 0.225 0.000 2.299 171 E HA 0.017 4.360 4.350 -0.011 0.000 0.272 171 E C 0.931 177.643 176.600 0.186 0.000 1.043 171 E CA 0.360 56.840 56.400 0.134 0.000 0.895 171 E CB 0.019 29.753 29.700 0.057 0.000 1.011 171 E HN 0.634 nan 8.360 nan 0.000 0.432 172 H N 1.215 120.334 119.070 0.081 0.000 3.007 172 H HA 0.300 4.849 4.556 -0.012 0.000 0.251 172 H C 0.643 175.995 175.328 0.041 0.000 1.188 172 H CA 0.041 56.130 56.048 0.067 0.000 1.017 172 H CB 0.465 30.285 29.762 0.095 0.000 1.805 172 H HN 0.637 nan 8.280 nan 0.000 0.659 173 G N 1.590 110.289 108.800 -0.168 0.000 2.173 173 G HA2 -0.177 3.777 3.960 -0.011 0.000 0.174 173 G HA3 -0.177 3.777 3.960 -0.011 0.000 0.174 173 G C -0.805 174.080 174.900 -0.025 0.000 1.025 173 G CA 0.050 45.109 45.100 -0.068 0.000 0.706 173 G HN 0.806 nan 8.290 nan 0.000 0.499 174 D N -2.030 118.249 120.400 -0.202 0.000 2.838 174 D HA 0.559 5.193 4.640 -0.011 0.000 0.334 174 D C 0.012 176.085 176.300 -0.378 0.000 1.315 174 D CA -1.159 52.740 54.000 -0.168 0.000 0.917 174 D CB -0.162 40.861 40.800 0.371 0.000 1.435 174 D HN -0.084 nan 8.370 nan 0.000 0.517 175 F N -0.932 118.934 119.950 -0.140 0.000 2.664 175 F HA 0.294 4.813 4.527 -0.013 0.000 0.301 175 F C -0.152 175.190 175.800 -0.764 0.000 1.126 175 F CA -0.207 57.531 58.000 -0.436 0.000 1.373 175 F CB -0.214 38.471 39.000 -0.526 0.000 1.042 175 F HN 0.182 nan 8.300 nan 0.000 0.535 176 Y N 0.955 121.196 120.300 -0.098 0.000 2.495 176 Y HA 0.318 4.873 4.550 0.008 0.000 0.362 176 Y C -2.301 173.492 175.900 -0.179 0.000 0.956 176 Y CA -3.348 54.599 58.100 -0.254 0.000 1.127 176 Y CB -0.364 37.661 38.460 -0.725 0.000 1.173 176 Y HN -0.115 nan 8.280 nan 0.000 0.639 177 P HA -0.048 nan 4.420 nan 0.000 0.267 177 P C -0.206 177.191 177.300 0.163 0.000 1.200 177 P CA 0.253 63.405 63.100 0.086 0.000 0.772 177 P CB 0.973 32.718 31.700 0.075 0.000 0.855 178 F N 1.554 121.739 119.950 0.392 0.000 2.375 178 F HA 0.140 4.650 4.527 -0.030 0.000 0.313 178 F C 1.633 177.531 175.800 0.164 0.000 1.176 178 F CA 0.267 58.419 58.000 0.254 0.000 1.142 178 F CB 0.161 39.270 39.000 0.181 0.000 1.275 178 F HN 0.331 nan 8.300 nan 0.000 0.544 179 D N -0.990 119.627 120.400 0.362 0.000 2.571 179 D HA 0.338 4.972 4.640 -0.011 0.000 0.239 179 D C 0.737 177.118 176.300 0.136 0.000 1.267 179 D CA 0.303 54.423 54.000 0.201 0.000 0.823 179 D CB -0.048 40.851 40.800 0.164 0.000 1.056 179 D HN 0.757 nan 8.370 nan 0.000 0.494 180 G N 1.529 110.410 108.800 0.135 0.000 2.645 180 G HA2 -0.206 3.748 3.960 -0.011 0.000 0.239 180 G HA3 -0.206 3.748 3.960 -0.011 0.000 0.239 180 G C -2.630 172.284 174.900 0.023 0.000 1.331 180 G CA -0.515 44.627 45.100 0.070 0.000 0.890 180 G HN 0.290 nan 8.290 nan 0.000 0.572 181 P HA 0.431 nan 4.420 nan 0.000 0.271 181 P C 0.577 177.871 177.300 -0.011 0.000 1.216 181 P CA 1.290 64.375 63.100 -0.025 0.000 0.776 181 P CB 1.095 32.779 31.700 -0.026 0.000 0.881 182 S N 0.570 116.261 115.700 -0.015 0.000 3.740 182 S HA 0.016 4.479 4.470 -0.011 0.000 0.637 182 S C 0.885 175.470 174.600 -0.024 0.000 2.126 182 S CA 1.208 59.411 58.200 0.006 0.000 2.309 182 S CB -1.742 61.473 63.200 0.025 0.000 0.330 182 S HN 1.191 nan 8.310 nan 0.000 1.786 183 G N 0.639 109.433 108.800 -0.009 0.000 2.591 183 G HA2 -0.294 3.660 3.960 -0.011 0.000 0.298 183 G HA3 -0.294 3.660 3.960 -0.011 0.000 0.298 183 G C -0.055 174.834 174.900 -0.019 0.000 1.195 183 G CA 0.282 45.384 45.100 0.003 0.000 0.989 183 G HN 1.435 nan 8.290 nan 0.000 0.551 184 L N 1.553 122.810 121.223 0.057 0.000 2.499 184 L HA 0.210 4.543 4.340 -0.011 0.000 0.273 184 L C 1.814 178.697 176.870 0.022 0.000 1.195 184 L CA -0.115 54.794 54.840 0.116 0.000 0.882 184 L CB 0.400 42.651 42.059 0.320 0.000 1.133 184 L HN 0.487 nan 8.230 nan 0.000 0.483 185 L N 3.267 124.463 121.223 -0.046 0.000 2.316 185 L HA 0.415 4.749 4.340 -0.011 0.000 0.207 185 L C 0.720 177.610 176.870 0.033 0.000 1.070 185 L CA 0.329 55.085 54.840 -0.140 0.000 0.820 185 L CB 0.006 41.887 42.059 -0.297 0.000 0.992 185 L HN 0.799 nan 8.230 nan 0.000 0.466 186 A N -0.772 122.111 122.820 0.106 0.000 2.567 186 A HA 0.586 4.900 4.320 -0.011 0.000 0.291 186 A C -1.562 176.033 177.584 0.018 0.000 1.048 186 A CA -0.643 51.371 52.037 -0.038 0.000 0.661 186 A CB 0.909 19.647 19.000 -0.437 0.000 1.288 186 A HN 0.304 nan 8.150 nan 0.000 0.424 187 H N -0.888 118.117 119.070 -0.108 0.000 3.037 187 H HA 0.887 5.438 4.556 -0.007 0.000 0.355 187 H C -0.788 174.273 175.328 -0.445 0.000 1.263 187 H CA -0.564 55.311 56.048 -0.290 0.000 1.129 187 H CB 1.554 31.063 29.762 -0.421 0.000 1.861 187 H HN 1.825 nan 8.280 nan 0.000 0.546 188 A N 1.500 124.109 122.820 -0.350 0.000 2.549 188 A HA 0.593 4.907 4.320 -0.011 0.000 0.297 188 A C -1.921 175.395 177.584 -0.446 0.000 1.061 188 A CA -0.746 51.108 52.037 -0.306 0.000 0.690 188 A CB 1.534 20.510 19.000 -0.041 0.000 1.287 188 A HN 0.410 nan 8.150 nan 0.000 0.402 189 F N 1.442 121.322 119.950 -0.118 0.000 2.425 189 F HA 0.567 5.083 4.527 -0.018 0.000 0.331 189 F C -1.923 173.825 175.800 -0.087 0.000 1.085 189 F CA -2.046 55.880 58.000 -0.124 0.000 1.028 189 F CB 1.371 40.342 39.000 -0.048 0.000 1.177 189 F HN 0.290 nan 8.300 nan 0.000 0.487 190 P HA 0.112 nan 4.420 nan 0.000 0.271 190 P C -2.626 174.595 177.300 -0.131 0.000 1.233 190 P CA -1.177 61.889 63.100 -0.057 0.000 0.789 190 P CB -0.207 31.430 31.700 -0.105 0.000 0.951 191 P HA 0.255 nan 4.420 nan 0.000 0.265 191 P C 0.247 177.141 177.300 -0.677 0.000 1.187 191 P CA 1.068 63.620 63.100 -0.912 0.000 0.766 191 P CB 0.054 30.970 31.700 -1.305 0.000 0.820 192 G N 2.499 110.871 108.800 -0.713 0.000 2.320 192 G HA2 0.323 4.276 3.960 -0.011 0.000 0.297 192 G HA3 0.323 4.276 3.960 -0.011 0.000 0.297 192 G C -3.340 171.512 174.900 -0.081 0.000 1.344 192 G CA -0.825 44.097 45.100 -0.298 0.000 0.851 192 G HN 0.322 nan 8.290 nan 0.000 0.567 193 P HA 0.354 nan 4.420 nan 0.000 0.276 193 P C 0.640 177.985 177.300 0.075 0.000 1.261 193 P CA 0.235 63.383 63.100 0.080 0.000 0.800 193 P CB 1.096 32.836 31.700 0.066 0.000 1.066 194 N N -0.897 117.862 118.700 0.098 0.000 1.404 194 N HA -0.310 4.423 4.740 -0.011 0.000 0.158 194 N C 1.034 176.615 175.510 0.118 0.000 0.802 194 N CA 1.634 54.756 53.050 0.119 0.000 1.056 194 N CB -2.013 36.550 38.487 0.125 0.000 1.314 194 N HN 0.403 nan 8.380 nan 0.000 0.482 195 Y N 0.937 121.125 120.300 -0.187 0.000 2.483 195 Y HA 0.128 4.671 4.550 -0.012 0.000 0.291 195 Y C 1.702 177.427 175.900 -0.291 0.000 1.143 195 Y CA 1.129 58.997 58.100 -0.386 0.000 1.289 195 Y CB -0.887 37.057 38.460 -0.859 0.000 0.983 195 Y HN 0.430 nan 8.280 nan 0.000 0.556 196 G N -0.265 108.546 108.800 0.019 0.000 2.225 196 G HA2 0.295 4.249 3.960 -0.011 0.000 0.245 196 G HA3 0.295 4.249 3.960 -0.011 0.000 0.245 196 G C 1.221 176.259 174.900 0.230 0.000 1.249 196 G CA 0.489 45.633 45.100 0.073 0.000 0.919 196 G HN 0.705 nan 8.290 nan 0.000 0.486 197 G N 2.463 111.437 108.800 0.290 0.000 2.253 197 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.251 197 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.251 197 G C 0.328 175.423 174.900 0.325 0.000 0.998 197 G CA 0.417 45.784 45.100 0.445 0.000 0.621 197 G HN 0.823 nan 8.290 nan 0.000 0.524 198 D N 1.187 121.753 120.400 0.277 0.000 2.423 198 D HA 0.557 5.191 4.640 -0.011 0.000 0.238 198 D C 0.528 176.931 176.300 0.171 0.000 1.142 198 D CA 1.229 55.352 54.000 0.204 0.000 0.884 198 D CB 1.203 42.073 40.800 0.116 0.000 1.199 198 D HN 0.970 nan 8.370 nan 0.000 0.438 199 A N 2.298 125.178 122.820 0.100 0.000 2.335 199 A HA 0.492 4.806 4.320 -0.011 0.000 0.304 199 A C -1.045 176.527 177.584 -0.019 0.000 1.118 199 A CA -0.661 51.347 52.037 -0.049 0.000 0.757 199 A CB 0.698 19.758 19.000 0.100 0.000 1.188 199 A HN 0.674 nan 8.150 nan 0.000 0.460 200 H N 0.709 119.564 119.070 -0.359 0.000 2.492 200 H HA 0.610 5.163 4.556 -0.005 0.000 0.345 200 H C -1.554 173.431 175.328 -0.570 0.000 1.136 200 H CA -0.522 55.335 56.048 -0.318 0.000 1.202 200 H CB 1.929 31.540 29.762 -0.251 0.000 1.524 200 H HN 0.583 nan 8.280 nan 0.000 0.506 201 F N 0.849 120.678 119.950 -0.202 0.000 2.507 201 F HA 0.100 4.567 4.527 -0.101 0.000 0.325 201 F C 0.131 175.680 175.800 -0.418 0.000 1.116 201 F CA -0.981 56.796 58.000 -0.371 0.000 0.930 201 F CB 1.564 40.041 39.000 -0.871 0.000 1.146 201 F HN 0.509 nan 8.300 nan 0.000 0.447 202 D N 2.352 122.399 120.400 -0.588 0.000 2.338 202 D HA -0.005 4.629 4.640 -0.011 0.000 0.255 202 D C 0.345 176.688 176.300 0.072 0.000 1.237 202 D CA 0.396 53.828 54.000 -0.947 0.000 0.883 202 D CB 0.686 40.820 40.800 -1.110 0.000 1.087 202 D HN 0.455 nan 8.370 nan 0.000 0.485 203 D N 2.369 122.845 120.400 0.127 0.000 2.319 203 D HA -0.031 4.603 4.640 -0.011 0.000 0.230 203 D C 0.299 176.671 176.300 0.120 0.000 1.094 203 D CA 0.061 54.242 54.000 0.301 0.000 0.856 203 D CB 0.361 41.319 40.800 0.263 0.000 0.915 203 D HN 0.390 nan 8.370 nan 0.000 0.517 204 D N 0.157 120.569 120.400 0.021 0.000 2.340 204 D HA -0.015 4.619 4.640 -0.011 0.000 0.220 204 D C 0.315 176.556 176.300 -0.098 0.000 1.039 204 D CA 0.323 54.311 54.000 -0.020 0.000 0.866 204 D CB 0.537 41.335 40.800 -0.003 0.000 0.913 204 D HN 0.223 nan 8.370 nan 0.000 0.523 205 E N 0.248 120.331 120.200 -0.194 0.000 2.318 205 E HA 0.200 4.543 4.350 -0.011 0.000 0.265 205 E C 0.008 176.295 176.600 -0.523 0.000 1.069 205 E CA -0.098 56.042 56.400 -0.434 0.000 0.893 205 E CB 0.791 29.962 29.700 -0.881 0.000 1.076 205 E HN -0.195 nan 8.360 nan 0.000 0.414 206 T N 2.206 116.487 114.554 -0.455 0.000 2.747 206 T HA 0.219 4.562 4.350 -0.011 0.000 0.301 206 T C -0.440 174.010 174.700 -0.416 0.000 0.952 206 T CA -0.370 61.525 62.100 -0.342 0.000 0.983 206 T CB -0.166 68.565 68.868 -0.229 0.000 0.930 206 T HN 0.189 nan 8.240 nan 0.000 0.494 207 W N 2.837 124.138 121.300 0.002 0.000 2.365 207 W HA 0.504 5.177 4.660 0.021 0.000 0.316 207 W C 0.931 177.431 176.519 -0.031 0.000 1.164 207 W CA -0.688 56.661 57.345 0.006 0.000 1.204 207 W CB 0.974 30.434 29.460 -0.001 0.000 1.213 207 W HN 0.593 nan 8.180 nan 0.000 0.539 208 T N -1.865 112.824 114.554 0.225 0.000 2.841 208 T HA 0.382 4.726 4.350 -0.011 0.000 0.296 208 T C 0.078 174.851 174.700 0.122 0.000 1.166 208 T CA -0.964 61.201 62.100 0.108 0.000 1.007 208 T CB 1.561 70.445 68.868 0.027 0.000 1.253 208 T HN 0.170 nan 8.240 nan 0.000 0.511 209 S N 0.721 116.465 115.700 0.074 0.000 2.597 209 S HA 0.330 4.794 4.470 -0.011 0.000 0.224 209 S C 0.932 175.589 174.600 0.095 0.000 0.955 209 S CA -0.135 58.112 58.200 0.079 0.000 0.933 209 S CB -0.477 62.745 63.200 0.036 0.000 0.788 209 S HN 0.958 nan 8.310 nan 0.000 0.488 210 S N 1.023 116.764 115.700 0.068 0.000 2.894 210 S HA 0.435 4.898 4.470 -0.011 0.000 0.298 210 S C 1.070 175.576 174.600 -0.156 0.000 1.054 210 S CA 0.085 58.290 58.200 0.008 0.000 0.903 210 S CB 0.659 63.833 63.200 -0.044 0.000 1.356 210 S HN 0.188 nan 8.310 nan 0.000 0.626 211 S N -0.219 115.216 115.700 -0.441 0.000 2.575 211 S HA 0.275 4.738 4.470 -0.011 0.000 0.215 211 S C 0.280 174.584 174.600 -0.493 0.000 0.966 211 S CA -0.382 57.213 58.200 -1.008 0.000 0.911 211 S CB -0.381 62.266 63.200 -0.921 0.000 0.780 211 S HN 0.475 nan 8.310 nan 0.000 0.514 212 K N 1.810 122.041 120.400 -0.282 0.000 2.098 212 K HA 0.540 4.853 4.320 -0.011 0.000 0.257 212 K C 1.383 177.840 176.600 -0.240 0.000 0.999 212 K CA 0.432 56.586 56.287 -0.222 0.000 0.924 212 K CB 0.226 32.632 32.500 -0.157 0.000 1.028 212 K HN 0.290 nan 8.250 nan 0.000 0.466 213 G N 1.153 109.761 108.800 -0.319 0.000 2.614 213 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.303 213 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.303 213 G C -0.894 173.592 174.900 -0.690 0.000 1.270 213 G CA 0.261 45.071 45.100 -0.483 0.000 0.988 213 G HN 0.481 nan 8.290 nan 0.000 0.551 214 Y N 1.189 121.258 120.300 -0.385 0.000 2.335 214 Y HA 0.469 5.017 4.550 -0.004 0.000 0.338 214 Y C 0.773 176.695 175.900 0.038 0.000 0.977 214 Y CA -0.807 57.027 58.100 -0.444 0.000 1.114 214 Y CB 1.396 39.389 38.460 -0.778 0.000 1.182 214 Y HN 0.560 nan 8.280 nan 0.000 0.463 215 N N 3.915 122.876 118.700 0.436 0.000 2.416 215 N HA -0.054 4.680 4.740 -0.011 0.000 0.265 215 N C 0.894 176.704 175.510 0.499 0.000 1.195 215 N CA 0.063 53.406 53.050 0.488 0.000 0.943 215 N CB 0.750 39.613 38.487 0.628 0.000 1.115 215 N HN 0.829 nan 8.380 nan 0.000 0.481 216 L N 6.686 128.150 121.223 0.403 0.000 2.042 216 L HA -0.139 4.194 4.340 -0.011 0.000 0.210 216 L C 1.897 178.782 176.870 0.025 0.000 1.076 216 L CA 1.715 56.648 54.840 0.155 0.000 0.749 216 L CB -1.030 40.949 42.059 -0.134 0.000 0.893 216 L HN 0.659 nan 8.230 nan 0.000 0.432 217 F N -0.192 119.723 119.950 -0.058 0.000 2.065 217 F HA -0.286 4.253 4.527 0.020 0.000 0.298 217 F C 2.051 177.776 175.800 -0.124 0.000 1.112 217 F CA 2.194 60.124 58.000 -0.117 0.000 1.212 217 F CB -0.610 38.324 39.000 -0.109 0.000 0.975 217 F HN 0.079 nan 8.300 nan 0.000 0.476 218 L N -0.527 120.487 121.223 -0.349 0.000 2.056 218 L HA -0.199 4.135 4.340 -0.011 0.000 0.207 218 L C 2.385 179.126 176.870 -0.216 0.000 1.078 218 L CA 1.070 55.621 54.840 -0.482 0.000 0.749 218 L CB -0.849 41.158 42.059 -0.087 0.000 0.901 218 L HN 0.083 nan 8.230 nan 0.000 0.433 219 V N -0.035 119.917 119.914 0.062 0.000 2.358 219 V HA -0.224 3.890 4.120 -0.011 0.000 0.246 219 V C 2.743 178.837 176.094 0.001 0.000 1.047 219 V CA 1.683 64.070 62.300 0.145 0.000 1.035 219 V CB -0.819 31.236 31.823 0.387 0.000 0.658 219 V HN 0.452 nan 8.190 nan 0.000 0.452 220 A N 0.150 122.901 122.820 -0.115 0.000 1.902 220 A HA -0.118 4.196 4.320 -0.011 0.000 0.217 220 A C 2.441 179.480 177.584 -0.909 0.000 1.181 220 A CA 2.082 53.816 52.037 -0.505 0.000 0.623 220 A CB -0.799 17.949 19.000 -0.419 0.000 0.818 220 A HN 0.557 nan 8.150 nan 0.000 0.443 221 A N -0.718 121.739 122.820 -0.605 0.000 1.883 221 A HA -0.219 4.095 4.320 -0.011 0.000 0.217 221 A C 2.001 179.601 177.584 0.027 0.000 1.186 221 A CA 2.215 54.033 52.037 -0.366 0.000 0.624 221 A CB -1.033 17.512 19.000 -0.759 0.000 0.822 221 A HN 0.807 nan 8.150 nan 0.000 0.444 222 H N -0.261 118.721 119.070 -0.147 0.000 2.265 222 H HA -0.154 4.385 4.556 -0.029 0.000 0.295 222 H C 2.031 177.240 175.328 -0.200 0.000 1.084 222 H CA 2.172 58.178 56.048 -0.069 0.000 1.261 222 H CB 0.022 29.747 29.762 -0.061 0.000 1.360 222 H HN 0.389 nan 8.280 nan 0.000 0.487 223 E N 0.249 120.390 120.200 -0.098 0.000 2.118 223 E HA -0.181 4.163 4.350 -0.011 0.000 0.195 223 E C 2.363 178.915 176.600 -0.080 0.000 0.992 223 E CA 1.198 57.521 56.400 -0.128 0.000 0.804 223 E CB -0.521 29.012 29.700 -0.278 0.000 0.741 223 E HN 0.641 nan 8.360 nan 0.000 0.458 224 F N 0.453 120.304 119.950 -0.166 0.000 2.293 224 F HA -0.037 4.373 4.527 -0.195 0.000 0.300 224 F C 2.449 177.977 175.800 -0.454 0.000 1.086 224 F CA 0.157 58.002 58.000 -0.258 0.000 1.375 224 F CB -0.359 38.394 39.000 -0.412 0.000 1.045 224 F HN 0.118 nan 8.300 nan 0.000 0.516 225 G N 0.361 108.917 108.800 -0.407 0.000 2.476 225 G HA2 -0.285 3.669 3.960 -0.011 0.000 0.218 225 G HA3 -0.285 3.669 3.960 -0.011 0.000 0.218 225 G C 1.336 175.964 174.900 -0.454 0.000 1.164 225 G CA 1.102 45.708 45.100 -0.823 0.000 0.768 225 G HN 0.313 nan 8.290 nan 0.000 0.560 226 H N 0.773 119.682 119.070 -0.267 0.000 2.319 226 H HA -0.024 4.515 4.556 -0.030 0.000 0.299 226 H C 3.061 178.337 175.328 -0.086 0.000 1.092 226 H CA 1.424 57.352 56.048 -0.201 0.000 1.302 226 H CB -0.722 28.912 29.762 -0.214 0.000 1.373 226 H HN 0.283 nan 8.280 nan 0.000 0.497 227 S N 0.355 116.139 115.700 0.141 0.000 2.420 227 S HA -0.081 4.383 4.470 -0.011 0.000 0.237 227 S C 2.164 176.974 174.600 0.351 0.000 1.023 227 S CA 0.788 59.138 58.200 0.250 0.000 0.991 227 S CB -0.118 63.258 63.200 0.293 0.000 0.792 227 S HN 0.287 nan 8.310 nan 0.000 0.488 228 L N -0.590 120.746 121.223 0.189 0.000 2.616 228 L HA 0.313 4.647 4.340 -0.011 0.000 0.229 228 L C 1.583 178.584 176.870 0.218 0.000 1.110 228 L CA 0.445 55.466 54.840 0.302 0.000 0.884 228 L CB 0.193 42.296 42.059 0.074 0.000 1.115 228 L HN 0.473 nan 8.230 nan 0.000 0.481 229 G N 0.113 108.937 108.800 0.040 0.000 2.198 229 G HA2 -0.150 3.804 3.960 -0.011 0.000 0.156 229 G HA3 -0.150 3.804 3.960 -0.011 0.000 0.156 229 G C -0.030 174.844 174.900 -0.045 0.000 1.012 229 G CA -0.673 44.414 45.100 -0.022 0.000 0.692 229 G HN 0.069 nan 8.290 nan 0.000 0.492 230 L N 1.327 122.506 121.223 -0.074 0.000 2.292 230 L HA 0.539 4.872 4.340 -0.011 0.000 0.284 230 L C 0.375 177.237 176.870 -0.014 0.000 1.065 230 L CA -0.721 54.074 54.840 -0.074 0.000 0.806 230 L CB 1.198 43.169 42.059 -0.147 0.000 1.175 230 L HN 0.106 nan 8.230 nan 0.000 0.431 231 D N 0.347 120.742 120.400 -0.008 0.000 2.539 231 D HA 0.188 4.822 4.640 -0.011 0.000 0.276 231 D C -0.234 176.091 176.300 0.041 0.000 1.206 231 D CA -0.428 53.560 54.000 -0.020 0.000 1.081 231 D CB 0.593 41.361 40.800 -0.054 0.000 1.142 231 D HN 0.363 nan 8.370 nan 0.000 0.595 232 H N -0.448 118.716 119.070 0.156 0.000 2.848 232 H HA 0.203 4.749 4.556 -0.016 0.000 0.341 232 H C 0.198 175.610 175.328 0.140 0.000 1.060 232 H CA -0.019 56.125 56.048 0.160 0.000 1.444 232 H CB 0.702 30.554 29.762 0.151 0.000 1.446 232 H HN 0.004 nan 8.280 nan 0.000 0.583 233 S N 1.457 117.350 115.700 0.322 0.000 2.601 233 S HA 0.085 4.549 4.470 -0.011 0.000 0.271 233 S C 0.989 175.781 174.600 0.321 0.000 1.305 233 S CA -0.817 57.538 58.200 0.257 0.000 1.022 233 S CB 0.721 64.058 63.200 0.227 0.000 0.940 233 S HN 0.700 nan 8.310 nan 0.000 0.525 234 K N 1.012 121.550 120.400 0.229 0.000 2.379 234 K HA 0.097 4.410 4.320 -0.011 0.000 0.194 234 K C -0.154 176.518 176.600 0.121 0.000 1.031 234 K CA -0.057 56.370 56.287 0.233 0.000 1.037 234 K CB 0.059 32.643 32.500 0.140 0.000 0.824 234 K HN 0.522 nan 8.250 nan 0.000 0.516 235 D N 2.557 122.975 120.400 0.030 0.000 2.339 235 D HA 0.024 4.658 4.640 -0.011 0.000 0.256 235 D C -1.586 174.422 176.300 -0.487 0.000 1.214 235 D CA -2.197 51.716 54.000 -0.146 0.000 0.877 235 D CB 1.420 42.185 40.800 -0.060 0.000 1.111 235 D HN -0.058 nan 8.370 nan 0.000 0.478 236 P HA -0.030 nan 4.420 nan 0.000 0.225 236 P C 1.113 178.015 177.300 -0.663 0.000 1.148 236 P CA 0.496 62.680 63.100 -1.527 0.000 0.779 236 P CB 0.243 31.393 31.700 -0.916 0.000 0.780 237 G N -0.348 108.249 108.800 -0.337 0.000 2.813 237 G HA2 0.211 4.165 3.960 -0.011 0.000 0.209 237 G HA3 0.211 4.165 3.960 -0.011 0.000 0.209 237 G C 0.687 175.547 174.900 -0.067 0.000 1.150 237 G CA 0.257 45.263 45.100 -0.156 0.000 0.785 237 G HN 0.456 nan 8.290 nan 0.000 0.535 238 A N 0.052 122.851 122.820 -0.034 0.000 2.340 238 A HA 0.539 4.853 4.320 -0.011 0.000 0.268 238 A C 1.301 179.000 177.584 0.191 0.000 1.100 238 A CA -0.569 51.520 52.037 0.087 0.000 0.803 238 A CB 0.811 19.887 19.000 0.126 0.000 1.043 238 A HN 0.300 nan 8.150 nan 0.000 0.488 239 L N 2.024 123.370 121.223 0.206 0.000 2.127 239 L HA -0.108 4.226 4.340 -0.011 0.000 0.211 239 L C 1.653 178.756 176.870 0.388 0.000 1.089 239 L CA 1.957 56.962 54.840 0.275 0.000 0.757 239 L CB -0.380 41.839 42.059 0.266 0.000 0.899 239 L HN 0.665 nan 8.230 nan 0.000 0.434 240 M N -0.942 118.854 119.600 0.326 0.000 2.563 240 M HA 0.076 4.550 4.480 -0.011 0.000 0.231 240 M C 0.093 176.676 176.300 0.472 0.000 1.136 240 M CA -0.321 55.148 55.300 0.281 0.000 1.026 240 M CB -1.337 31.338 32.600 0.125 0.000 1.597 240 M HN 0.115 nan 8.290 nan 0.000 0.495 241 F N 4.814 124.905 119.950 0.234 0.000 2.538 241 F HA 0.205 4.724 4.527 -0.013 0.000 0.371 241 F C -1.510 174.338 175.800 0.080 0.000 1.087 241 F CA -2.340 55.738 58.000 0.129 0.000 1.250 241 F CB 0.641 39.684 39.000 0.070 0.000 1.110 241 F HN 0.017 nan 8.300 nan 0.000 0.570 242 P HA 0.166 nan 4.420 nan 0.000 0.235 242 P C -0.728 176.241 177.300 -0.552 0.000 1.725 242 P CA 0.662 63.403 63.100 -0.598 0.000 0.894 242 P CB -0.451 30.641 31.700 -1.014 0.000 1.704 243 I N 0.109 120.396 120.570 -0.472 0.000 2.569 243 I HA 0.251 4.415 4.170 -0.011 0.000 0.290 243 I C -0.442 175.673 176.117 -0.003 0.000 1.088 243 I CA -1.441 59.721 61.300 -0.230 0.000 1.047 243 I CB 2.337 40.196 38.000 -0.235 0.000 1.237 243 I HN -0.106 nan 8.210 nan 0.000 0.421 244 Y N 6.142 126.420 120.300 -0.036 0.000 2.402 244 Y HA 0.380 4.916 4.550 -0.023 0.000 0.333 244 Y C 0.308 176.286 175.900 0.130 0.000 1.076 244 Y CA 0.101 58.237 58.100 0.060 0.000 1.299 244 Y CB 0.792 39.331 38.460 0.131 0.000 1.197 244 Y HN 0.625 nan 8.280 nan 0.000 0.517 245 T N 3.476 117.746 114.554 -0.474 0.000 2.900 245 T HA 0.304 4.648 4.350 -0.011 0.000 0.295 245 T C -1.411 172.918 174.700 -0.618 0.000 1.044 245 T CA -0.806 61.079 62.100 -0.358 0.000 0.995 245 T CB 1.022 69.844 68.868 -0.077 0.000 1.072 245 T HN 0.634 nan 8.240 nan 0.000 0.473 246 Y N 2.771 122.848 120.300 -0.371 0.000 2.304 246 Y HA 0.455 4.997 4.550 -0.014 0.000 0.328 246 Y C 1.175 177.047 175.900 -0.047 0.000 1.123 246 Y CA -0.275 57.727 58.100 -0.163 0.000 1.218 246 Y CB 0.981 39.473 38.460 0.054 0.000 1.207 246 Y HN 1.083 nan 8.280 nan 0.000 0.495 247 T N 1.139 115.268 114.554 -0.708 0.000 2.715 247 T HA 0.414 4.757 4.350 -0.011 0.000 0.320 247 T C 0.874 175.374 174.700 -0.332 0.000 1.046 247 T CA -0.021 61.836 62.100 -0.406 0.000 0.983 247 T CB 0.790 69.512 68.868 -0.244 0.000 1.183 247 T HN 0.847 nan 8.240 nan 0.000 0.522 248 G N -0.766 107.936 108.800 -0.163 0.000 2.714 248 G HA2 0.486 4.440 3.960 -0.011 0.000 0.204 248 G HA3 0.486 4.440 3.960 -0.011 0.000 0.204 248 G C 0.528 175.388 174.900 -0.067 0.000 1.197 248 G CA 0.190 45.247 45.100 -0.071 0.000 0.642 248 G HN 0.992 nan 8.290 nan 0.000 0.849 249 K N 1.338 121.685 120.400 -0.087 0.000 2.355 249 K HA 0.482 4.796 4.320 -0.011 0.000 0.270 249 K C 1.576 178.119 176.600 -0.095 0.000 1.003 249 K CA 0.478 56.698 56.287 -0.113 0.000 0.957 249 K CB 0.507 32.925 32.500 -0.137 0.000 0.939 249 K HN 0.567 nan 8.250 nan 0.000 0.482 250 S N 0.278 115.892 115.700 -0.143 0.000 2.414 250 S HA -0.076 4.388 4.470 -0.011 0.000 0.227 250 S C 0.548 175.204 174.600 0.094 0.000 1.022 250 S CA 0.913 59.089 58.200 -0.039 0.000 0.958 250 S CB -0.438 62.745 63.200 -0.029 0.000 0.797 250 S HN 0.807 nan 8.310 nan 0.000 0.493 251 H N 1.008 120.082 119.070 0.005 0.000 2.908 251 H HA 0.347 4.896 4.556 -0.012 0.000 0.269 251 H C -0.670 174.680 175.328 0.037 0.000 1.303 251 H CA -1.146 54.912 56.048 0.016 0.000 1.341 251 H CB -0.183 29.576 29.762 -0.005 0.000 1.519 251 H HN 0.265 nan 8.280 nan 0.000 0.505 252 F N 4.314 124.304 119.950 0.067 0.000 2.580 252 F HA -0.072 4.459 4.527 0.007 0.000 0.398 252 F C -0.337 175.492 175.800 0.049 0.000 1.023 252 F CA -0.063 57.975 58.000 0.064 0.000 1.188 252 F CB 0.336 39.445 39.000 0.182 0.000 1.005 252 F HN 0.433 nan 8.300 nan 0.000 0.546 253 M N 8.707 127.872 119.600 -0.725 0.000 2.072 253 M HA 0.211 4.684 4.480 -0.011 0.000 0.331 253 M C -0.940 174.851 176.300 -0.849 0.000 1.004 253 M CA -1.080 53.894 55.300 -0.543 0.000 0.952 253 M CB 0.983 33.406 32.600 -0.294 0.000 1.511 253 M HN 0.574 nan 8.290 nan 0.000 0.422 254 L N 7.565 128.456 121.223 -0.554 0.000 2.584 254 L HA 0.189 4.523 4.340 -0.011 0.000 0.272 254 L C -2.101 174.629 176.870 -0.234 0.000 1.195 254 L CA -0.380 54.253 54.840 -0.346 0.000 0.920 254 L CB -0.192 41.776 42.059 -0.152 0.000 1.173 254 L HN 0.410 nan 8.230 nan 0.000 0.489 255 P HA 0.061 nan 4.420 nan 0.000 0.269 255 P C -0.019 177.260 177.300 -0.035 0.000 1.217 255 P CA -0.116 62.922 63.100 -0.104 0.000 0.783 255 P CB 0.580 32.245 31.700 -0.059 0.000 0.898 256 D N 0.067 120.452 120.400 -0.026 0.000 2.104 256 D HA -0.187 4.446 4.640 -0.011 0.000 0.194 256 D C 1.452 177.775 176.300 0.037 0.000 0.994 256 D CA 1.488 55.490 54.000 0.004 0.000 0.830 256 D CB -0.495 40.303 40.800 -0.004 0.000 0.959 256 D HN 0.533 nan 8.370 nan 0.000 0.452 257 D N -0.006 120.416 120.400 0.037 0.000 2.158 257 D HA -0.160 4.474 4.640 -0.011 0.000 0.197 257 D C 1.302 177.667 176.300 0.109 0.000 0.995 257 D CA 1.222 55.260 54.000 0.063 0.000 0.846 257 D CB 0.062 40.895 40.800 0.054 0.000 0.941 257 D HN 0.171 nan 8.370 nan 0.000 0.456 258 D N -0.470 120.011 120.400 0.135 0.000 2.149 258 D HA -0.091 4.543 4.640 -0.011 0.000 0.201 258 D C 2.317 178.780 176.300 0.272 0.000 0.972 258 D CA 0.488 54.632 54.000 0.240 0.000 0.835 258 D CB -0.027 40.927 40.800 0.256 0.000 0.966 258 D HN 0.202 nan 8.370 nan 0.000 0.476 259 V N 2.244 122.259 119.914 0.168 0.000 2.261 259 V HA -0.262 3.852 4.120 -0.011 0.000 0.246 259 V C 2.633 178.824 176.094 0.162 0.000 1.047 259 V CA 1.533 63.930 62.300 0.162 0.000 1.015 259 V CB -0.528 31.348 31.823 0.087 0.000 0.642 259 V HN 0.148 nan 8.190 nan 0.000 0.446 260 Q N 0.566 120.436 119.800 0.117 0.000 2.061 260 Q HA -0.169 4.165 4.340 -0.011 0.000 0.204 260 Q C 2.405 178.471 176.000 0.109 0.000 0.984 260 Q CA 2.071 57.932 55.803 0.097 0.000 0.846 260 Q CB -1.240 27.539 28.738 0.069 0.000 0.902 260 Q HN 0.657 nan 8.270 nan 0.000 0.421 261 G N 1.398 110.274 108.800 0.127 0.000 2.459 261 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.217 261 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.217 261 G C 1.511 176.490 174.900 0.133 0.000 1.183 261 G CA 0.881 46.051 45.100 0.116 0.000 0.776 261 G HN 0.327 nan 8.290 nan 0.000 0.552 262 I N 0.708 121.412 120.570 0.222 0.000 2.315 262 I HA -0.092 4.071 4.170 -0.011 0.000 0.248 262 I C 2.847 179.129 176.117 0.274 0.000 1.117 262 I CA 1.317 62.786 61.300 0.281 0.000 1.404 262 I CB -0.242 38.031 38.000 0.455 0.000 1.071 262 I HN 0.259 nan 8.210 nan 0.000 0.419 263 Q N -0.503 119.428 119.800 0.218 0.000 2.224 263 Q HA -0.152 4.181 4.340 -0.011 0.000 0.203 263 Q C 2.246 178.305 176.000 0.100 0.000 0.970 263 Q CA 1.591 57.497 55.803 0.172 0.000 0.865 263 Q CB -0.285 28.536 28.738 0.139 0.000 0.922 263 Q HN 0.667 nan 8.270 nan 0.000 0.445 264 S N -0.147 115.594 115.700 0.068 0.000 2.474 264 S HA -0.053 4.411 4.470 -0.011 0.000 0.235 264 S C 1.684 176.253 174.600 -0.051 0.000 0.997 264 S CA 0.659 58.868 58.200 0.015 0.000 0.949 264 S CB -0.065 63.145 63.200 0.016 0.000 0.766 264 S HN 0.302 nan 8.310 nan 0.000 0.517 265 L N -1.793 119.368 121.223 -0.104 0.000 2.286 265 L HA 0.299 4.632 4.340 -0.011 0.000 0.203 265 L C 1.417 177.990 176.870 -0.496 0.000 1.068 265 L CA 0.672 55.282 54.840 -0.383 0.000 0.811 265 L CB -0.061 41.629 42.059 -0.616 0.000 0.989 265 L HN 0.286 nan 8.230 nan 0.000 0.467 266 Y N -0.402 119.943 120.300 0.076 0.000 2.527 266 Y HA 0.472 5.016 4.550 -0.011 0.000 0.247 266 Y C 1.203 177.147 175.900 0.074 0.000 1.138 266 Y CA -0.001 58.148 58.100 0.081 0.000 1.228 266 Y CB 0.446 38.968 38.460 0.103 0.000 1.252 266 Y HN 0.135 nan 8.280 nan 0.000 0.531 267 G N 0.000 108.904 108.800 0.173 0.000 5.446 267 G HA2 0.000 3.954 3.960 -0.011 0.000 0.244 267 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 267 G CA 0.000 45.182 45.100 0.136 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925