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 3lka_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 106 G C 0.000 174.826 174.900 -0.124 0.000 0.946 106 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 107 P HA 0.539 nan 4.420 nan 0.000 0.275 107 P C -0.334 176.828 177.300 -0.230 0.000 1.227 107 P CA -0.178 62.808 63.100 -0.190 0.000 0.781 107 P CB 1.451 33.019 31.700 -0.219 0.000 0.906 108 V N -1.041 118.732 119.914 -0.235 0.000 3.040 108 V HA 0.558 4.700 4.120 0.037 0.000 0.312 108 V C -0.869 175.149 176.094 -0.127 0.000 1.115 108 V CA -1.412 60.768 62.300 -0.200 0.000 0.998 108 V CB 1.520 33.139 31.823 -0.340 0.000 1.042 108 V HN 0.504 nan 8.190 nan 0.000 0.433 109 W N 1.656 123.098 121.300 0.236 0.000 2.253 109 W HA 0.545 5.227 4.660 0.036 0.000 0.322 109 W C 1.158 177.764 176.519 0.144 0.000 1.342 109 W CA -0.410 57.044 57.345 0.181 0.000 1.218 109 W CB 0.578 30.149 29.460 0.186 0.000 1.205 109 W HN 0.497 nan 8.180 nan 0.000 0.551 110 R N 3.167 123.830 120.500 0.271 0.000 2.791 110 R HA 0.144 4.506 4.340 0.037 0.000 0.357 110 R C -0.347 175.966 176.300 0.021 0.000 1.173 110 R CA -0.274 55.889 56.100 0.105 0.000 1.060 110 R CB -0.163 30.166 30.300 0.049 0.000 1.406 110 R HN 0.460 nan 8.270 nan 0.000 0.580 111 K N -1.680 118.727 120.400 0.011 0.000 2.575 111 K HA 0.315 4.658 4.320 0.037 0.000 0.279 111 K C -0.375 176.109 176.600 -0.193 0.000 0.969 111 K CA -0.989 55.222 56.287 -0.126 0.000 0.868 111 K CB 1.194 33.706 32.500 0.020 0.000 1.457 111 K HN -0.151 nan 8.250 nan 0.000 0.426 112 H N 0.007 119.044 119.070 -0.054 0.000 2.553 112 H HA 0.116 4.693 4.556 0.036 0.000 0.276 112 H C -0.244 174.821 175.328 -0.439 0.000 0.979 112 H CA 0.560 56.453 56.048 -0.259 0.000 1.268 112 H CB 0.125 29.684 29.762 -0.339 0.000 1.450 112 H HN 0.435 nan 8.280 nan 0.000 0.527 113 Y N 1.763 122.022 120.300 -0.068 0.000 2.425 113 Y HA 0.225 4.797 4.550 0.037 0.000 0.347 113 Y C 0.261 176.032 175.900 -0.214 0.000 0.976 113 Y CA -0.411 57.599 58.100 -0.149 0.000 1.190 113 Y CB 0.743 39.149 38.460 -0.090 0.000 1.136 113 Y HN -0.087 nan 8.280 nan 0.000 0.517 114 I N 3.383 123.833 120.570 -0.199 0.000 2.441 114 I HA 0.329 4.521 4.170 0.037 0.000 0.295 114 I C 0.209 176.263 176.117 -0.104 0.000 0.994 114 I CA -0.822 60.323 61.300 -0.258 0.000 1.144 114 I CB 1.721 39.490 38.000 -0.384 0.000 1.314 114 I HN 0.501 nan 8.210 nan 0.000 0.445 115 T N 3.305 117.789 114.554 -0.116 0.000 2.925 115 T HA 0.758 5.130 4.350 0.037 0.000 0.285 115 T C -0.705 173.986 174.700 -0.015 0.000 1.021 115 T CA -0.587 61.466 62.100 -0.078 0.000 1.042 115 T CB 1.765 70.577 68.868 -0.094 0.000 1.037 115 T HN 0.516 nan 8.240 nan 0.000 0.481 116 Y N -0.445 119.749 120.300 -0.176 0.000 2.576 116 Y HA 0.830 5.403 4.550 0.039 0.000 0.346 116 Y C -0.566 175.314 175.900 -0.035 0.000 1.018 116 Y CA -1.563 56.475 58.100 -0.104 0.000 1.050 116 Y CB 1.822 40.189 38.460 -0.156 0.000 1.280 116 Y HN 0.913 nan 8.280 nan 0.000 0.474 117 R N 2.983 123.547 120.500 0.107 0.000 2.621 117 R HA 0.603 4.965 4.340 0.037 0.000 0.284 117 R C -1.923 174.441 176.300 0.106 0.000 0.998 117 R CA -0.815 55.299 56.100 0.023 0.000 0.895 117 R CB 1.666 31.978 30.300 0.019 0.000 1.195 117 R HN 0.970 nan 8.270 nan 0.000 0.450 118 I N 4.497 125.098 120.570 0.052 0.000 2.291 118 I HA 0.046 4.238 4.170 0.037 0.000 0.290 118 I C 1.053 177.141 176.117 -0.048 0.000 1.050 118 I CA -0.306 60.973 61.300 -0.035 0.000 1.245 118 I CB 1.239 39.116 38.000 -0.205 0.000 1.405 118 I HN 0.753 nan 8.210 nan 0.000 0.478 119 N N 5.523 124.221 118.700 -0.002 0.000 2.104 119 N HA -0.167 4.595 4.740 0.037 0.000 0.190 119 N C 0.170 175.708 175.510 0.048 0.000 1.024 119 N CA 1.469 54.540 53.050 0.036 0.000 0.853 119 N CB 0.253 38.772 38.487 0.054 0.000 1.008 119 N HN 0.796 nan 8.380 nan 0.000 0.424 120 N N -2.489 116.222 118.700 0.018 0.000 3.046 120 N HA 0.063 4.825 4.740 0.037 0.000 0.243 120 N C -1.930 173.590 175.510 0.017 0.000 1.452 120 N CA -0.584 52.523 53.050 0.096 0.000 0.882 120 N CB 0.388 38.962 38.487 0.145 0.000 1.425 120 N HN -0.025 nan 8.380 nan 0.000 0.517 121 Y N -0.184 120.153 120.300 0.062 0.000 2.341 121 Y HA 0.338 4.912 4.550 0.040 0.000 0.338 121 Y C 0.967 176.639 175.900 -0.380 0.000 0.965 121 Y CA -0.616 57.403 58.100 -0.135 0.000 1.108 121 Y CB 1.990 40.397 38.460 -0.088 0.000 1.180 121 Y HN 0.579 nan 8.280 nan 0.000 0.458 122 T N 5.939 119.941 114.554 -0.920 0.000 2.905 122 T HA 0.005 4.377 4.350 0.037 0.000 0.299 122 T C -1.278 173.273 174.700 -0.248 0.000 1.024 122 T CA -0.999 60.672 62.100 -0.714 0.000 1.151 122 T CB 0.492 68.738 68.868 -1.037 0.000 0.987 122 T HN 0.518 nan 8.240 nan 0.000 0.535 123 P HA 0.030 nan 4.420 nan 0.000 0.234 123 P C 0.483 177.790 177.300 0.012 0.000 1.167 123 P CA 0.493 63.584 63.100 -0.015 0.000 0.763 123 P CB 0.263 31.983 31.700 0.033 0.000 0.835 124 D N -0.583 119.803 120.400 -0.024 0.000 2.312 124 D HA 0.039 4.701 4.640 0.037 0.000 0.211 124 D C 1.119 177.329 176.300 -0.150 0.000 0.964 124 D CA 1.051 55.016 54.000 -0.058 0.000 0.877 124 D CB -0.029 40.560 40.800 -0.351 0.000 0.924 124 D HN 0.303 nan 8.370 nan 0.000 0.515 125 M N 0.005 119.534 119.600 -0.117 0.000 2.619 125 M HA 0.249 4.751 4.480 0.037 0.000 0.297 125 M C -0.526 175.752 176.300 -0.037 0.000 1.229 125 M CA -0.933 54.317 55.300 -0.083 0.000 0.860 125 M CB 2.176 34.717 32.600 -0.099 0.000 1.741 125 M HN -0.345 nan 8.290 nan 0.000 0.462 126 N N 1.570 120.263 118.700 -0.012 0.000 2.454 126 N HA 0.088 4.850 4.740 0.037 0.000 0.254 126 N C 0.593 176.090 175.510 -0.022 0.000 1.228 126 N CA 0.029 53.069 53.050 -0.016 0.000 0.900 126 N CB 0.847 39.333 38.487 -0.001 0.000 1.089 126 N HN 0.518 nan 8.380 nan 0.000 0.449 127 R N 2.036 122.487 120.500 -0.081 0.000 2.103 127 R HA -0.197 4.165 4.340 0.037 0.000 0.242 127 R C 1.664 177.947 176.300 -0.028 0.000 1.142 127 R CA 1.490 57.491 56.100 -0.165 0.000 0.960 127 R CB -0.382 29.692 30.300 -0.377 0.000 0.858 127 R HN 0.773 nan 8.270 nan 0.000 0.439 128 E N 0.501 120.692 120.200 -0.015 0.000 2.204 128 E HA -0.157 4.215 4.350 0.037 0.000 0.194 128 E C 0.843 177.506 176.600 0.105 0.000 0.989 128 E CA 1.157 57.580 56.400 0.038 0.000 0.824 128 E CB -0.113 29.588 29.700 0.001 0.000 0.756 128 E HN 0.199 nan 8.360 nan 0.000 0.477 129 D N 1.165 121.618 120.400 0.089 0.000 2.149 129 D HA -0.073 4.589 4.640 0.037 0.000 0.201 129 D C 2.231 178.619 176.300 0.147 0.000 0.972 129 D CA 0.863 54.938 54.000 0.125 0.000 0.835 129 D CB -0.110 40.736 40.800 0.077 0.000 0.966 129 D HN 0.088 nan 8.370 nan 0.000 0.476 130 V N 1.790 121.785 119.914 0.135 0.000 2.255 130 V HA -0.257 3.885 4.120 0.037 0.000 0.247 130 V C 1.944 178.155 176.094 0.196 0.000 1.051 130 V CA 1.901 64.292 62.300 0.152 0.000 1.018 130 V CB -0.471 31.500 31.823 0.246 0.000 0.641 130 V HN 0.072 nan 8.190 nan 0.000 0.445 131 D N -1.266 119.305 120.400 0.285 0.000 2.116 131 D HA -0.229 4.433 4.640 0.037 0.000 0.193 131 D C 1.938 178.398 176.300 0.266 0.000 0.998 131 D CA 1.893 56.068 54.000 0.291 0.000 0.836 131 D CB -0.349 40.616 40.800 0.275 0.000 0.951 131 D HN 0.626 nan 8.370 nan 0.000 0.449 132 Y N 0.983 121.351 120.300 0.113 0.000 2.220 132 Y HA -0.113 4.460 4.550 0.039 0.000 0.291 132 Y C 2.320 178.268 175.900 0.081 0.000 1.129 132 Y CA 1.468 59.620 58.100 0.087 0.000 1.161 132 Y CB -0.018 38.471 38.460 0.048 0.000 0.997 132 Y HN -0.048 nan 8.280 nan 0.000 0.522 133 A N 0.511 123.361 122.820 0.050 0.000 1.908 133 A HA -0.190 4.152 4.320 0.037 0.000 0.218 133 A C 2.045 179.622 177.584 -0.013 0.000 1.181 133 A CA 1.887 53.928 52.037 0.006 0.000 0.627 133 A CB -0.846 18.187 19.000 0.054 0.000 0.818 133 A HN 0.502 nan 8.150 nan 0.000 0.445 134 I N -0.519 120.030 120.570 -0.034 0.000 2.202 134 I HA -0.172 4.020 4.170 0.037 0.000 0.242 134 I C 2.518 178.617 176.117 -0.031 0.000 1.091 134 I CA 1.691 62.929 61.300 -0.104 0.000 1.368 134 I CB -1.344 36.635 38.000 -0.035 0.000 1.058 134 I HN 0.449 nan 8.210 nan 0.000 0.410 135 R N 1.213 121.772 120.500 0.098 0.000 2.094 135 R HA -0.207 4.155 4.340 0.037 0.000 0.239 135 R C 2.339 178.667 176.300 0.046 0.000 1.137 135 R CA 1.608 57.803 56.100 0.159 0.000 0.943 135 R CB -0.007 30.404 30.300 0.186 0.000 0.850 135 R HN 0.091 nan 8.270 nan 0.000 0.433 136 K N 0.265 120.589 120.400 -0.128 0.000 2.063 136 K HA -0.122 4.220 4.320 0.037 0.000 0.208 136 K C 1.977 178.659 176.600 0.136 0.000 1.048 136 K CA 1.611 57.832 56.287 -0.109 0.000 0.928 136 K CB -0.596 31.666 32.500 -0.397 0.000 0.713 136 K HN 0.353 nan 8.250 nan 0.000 0.442 137 A N 0.238 123.103 122.820 0.074 0.000 1.902 137 A HA -0.117 4.225 4.320 0.037 0.000 0.217 137 A C 2.219 179.631 177.584 -0.286 0.000 1.181 137 A CA 1.254 53.143 52.037 -0.246 0.000 0.623 137 A CB -0.793 17.927 19.000 -0.467 0.000 0.818 137 A HN 0.236 nan 8.150 nan 0.000 0.443 138 F N 0.094 119.893 119.950 -0.250 0.000 2.134 138 F HA -0.237 4.314 4.527 0.040 0.000 0.299 138 F C 2.804 178.579 175.800 -0.042 0.000 1.097 138 F CA 1.839 59.616 58.000 -0.371 0.000 1.264 138 F CB -0.307 38.311 39.000 -0.636 0.000 1.001 138 F HN 0.282 nan 8.300 nan 0.000 0.479 139 Q N -0.228 119.691 119.800 0.198 0.000 2.181 139 Q HA -0.182 4.180 4.340 0.037 0.000 0.205 139 Q C 2.353 178.425 176.000 0.121 0.000 0.980 139 Q CA 1.570 57.488 55.803 0.191 0.000 0.862 139 Q CB -0.437 28.376 28.738 0.125 0.000 0.905 139 Q HN 0.290 nan 8.270 nan 0.000 0.429 140 V N -0.444 119.468 119.914 -0.004 0.000 2.332 140 V HA -0.269 3.874 4.120 0.037 0.000 0.248 140 V C 1.521 177.487 176.094 -0.213 0.000 1.055 140 V CA 1.972 64.168 62.300 -0.173 0.000 1.038 140 V CB -0.541 31.045 31.823 -0.396 0.000 0.651 140 V HN 0.490 nan 8.190 nan 0.000 0.450 141 W N 0.148 121.510 121.300 0.103 0.000 2.494 141 W HA -0.074 4.608 4.660 0.037 0.000 0.286 141 W C 2.840 179.492 176.519 0.223 0.000 1.218 141 W CA 0.887 58.318 57.345 0.144 0.000 1.313 141 W CB -0.518 29.005 29.460 0.106 0.000 1.105 141 W HN 0.289 nan 8.180 nan 0.000 0.561 142 S N 0.258 116.282 115.700 0.540 0.000 2.447 142 S HA -0.163 4.329 4.470 0.037 0.000 0.233 142 S C 1.487 176.188 174.600 0.168 0.000 1.006 142 S CA 1.151 59.546 58.200 0.325 0.000 0.957 142 S CB -0.634 62.760 63.200 0.322 0.000 0.773 142 S HN 0.196 nan 8.310 nan 0.000 0.507 143 N N 1.790 120.583 118.700 0.154 0.000 2.364 143 N HA -0.037 4.725 4.740 0.037 0.000 0.183 143 N C 1.380 176.938 175.510 0.081 0.000 1.022 143 N CA 1.507 54.608 53.050 0.087 0.000 0.883 143 N CB -0.084 38.435 38.487 0.053 0.000 0.965 143 N HN 0.701 nan 8.380 nan 0.000 0.438 144 V N -3.875 116.115 119.914 0.126 0.000 3.276 144 V HA 0.385 4.527 4.120 0.037 0.000 0.319 144 V C 0.267 176.456 176.094 0.158 0.000 1.476 144 V CA -0.062 62.315 62.300 0.130 0.000 1.097 144 V CB 0.032 31.939 31.823 0.141 0.000 0.988 144 V HN 0.150 nan 8.190 nan 0.000 0.473 145 T N -3.481 111.154 114.554 0.135 0.000 2.812 145 T HA 0.654 5.026 4.350 0.037 0.000 0.294 145 T C -2.765 171.937 174.700 0.003 0.000 1.159 145 T CA -1.075 61.086 62.100 0.102 0.000 1.008 145 T CB 1.553 70.471 68.868 0.084 0.000 1.289 145 T HN -0.015 nan 8.240 nan 0.000 0.514 146 P HA 0.307 nan 4.420 nan 0.000 0.249 146 P C 0.061 177.196 177.300 -0.275 0.000 1.229 146 P CA -0.098 62.885 63.100 -0.195 0.000 0.788 146 P CB -0.114 31.404 31.700 -0.303 0.000 1.072 147 L N 0.239 121.311 121.223 -0.252 0.000 2.439 147 L HA 0.178 4.540 4.340 0.037 0.000 0.269 147 L C 0.868 177.383 176.870 -0.591 0.000 1.179 147 L CA 0.159 54.709 54.840 -0.482 0.000 0.828 147 L CB 0.279 41.947 42.059 -0.652 0.000 1.106 147 L HN -0.166 nan 8.230 nan 0.000 0.467 148 K N 3.105 123.064 120.400 -0.735 0.000 2.397 148 K HA 0.541 4.883 4.320 0.037 0.000 0.253 148 K C -1.242 174.983 176.600 -0.624 0.000 0.932 148 K CA -0.457 55.514 56.287 -0.527 0.000 0.795 148 K CB 2.162 34.445 32.500 -0.362 0.000 1.159 148 K HN 0.187 nan 8.250 nan 0.000 0.424 149 F N 0.246 120.163 119.950 -0.055 0.000 2.495 149 F HA 0.415 4.965 4.527 0.039 0.000 0.327 149 F C 0.365 176.152 175.800 -0.022 0.000 1.103 149 F CA -0.601 57.323 58.000 -0.127 0.000 0.949 149 F CB 2.156 40.938 39.000 -0.363 0.000 1.142 149 F HN 0.196 nan 8.300 nan 0.000 0.457 150 S N 1.789 117.551 115.700 0.103 0.000 2.538 150 S HA 0.382 4.874 4.470 0.037 0.000 0.288 150 S C -0.852 173.498 174.600 -0.417 0.000 1.108 150 S CA -1.067 57.104 58.200 -0.049 0.000 0.971 150 S CB 1.900 65.073 63.200 -0.044 0.000 1.041 150 S HN 0.546 nan 8.310 nan 0.000 0.483 151 K N 3.466 123.486 120.400 -0.634 0.000 2.297 151 K HA 0.444 4.786 4.320 0.037 0.000 0.286 151 K C -0.356 175.999 176.600 -0.408 0.000 1.053 151 K CA -0.386 55.336 56.287 -0.941 0.000 0.940 151 K CB 0.136 32.238 32.500 -0.663 0.000 1.019 151 K HN 0.705 nan 8.250 nan 0.000 0.475 152 I N 1.100 121.470 120.570 -0.334 0.000 2.648 152 I HA 0.343 4.536 4.170 0.037 0.000 0.304 152 I C -0.366 175.686 176.117 -0.110 0.000 1.009 152 I CA -0.818 60.382 61.300 -0.166 0.000 1.114 152 I CB 2.140 40.066 38.000 -0.123 0.000 1.293 152 I HN 0.636 nan 8.210 nan 0.000 0.449 153 N N 1.305 119.971 118.700 -0.056 0.000 2.236 153 N HA 0.128 4.890 4.740 0.037 0.000 0.196 153 N C -0.245 175.266 175.510 0.002 0.000 1.114 153 N CA 0.047 53.088 53.050 -0.014 0.000 0.859 153 N CB 0.756 39.243 38.487 0.000 0.000 0.982 153 N HN 0.736 nan 8.380 nan 0.000 0.493 154 T N -0.771 113.777 114.554 -0.010 0.000 2.885 154 T HA 0.538 4.910 4.350 0.037 0.000 0.322 154 T C -0.410 174.287 174.700 -0.004 0.000 1.387 154 T CA 0.226 62.326 62.100 0.001 0.000 1.041 154 T CB 1.132 70.000 68.868 0.001 0.000 1.287 154 T HN 0.331 nan 8.240 nan 0.000 0.491 155 G N 2.529 111.332 108.800 0.005 0.000 2.632 155 G HA2 -0.126 3.856 3.960 0.037 0.000 0.224 155 G HA3 -0.126 3.856 3.960 0.037 0.000 0.224 155 G C -0.267 174.639 174.900 0.010 0.000 1.341 155 G CA -0.027 45.076 45.100 0.005 0.000 0.880 155 G HN 0.962 nan 8.290 nan 0.000 0.566 156 M N 1.340 120.946 119.600 0.010 0.000 2.084 156 M HA 0.617 5.119 4.480 0.037 0.000 0.351 156 M C 0.626 176.935 176.300 0.016 0.000 1.240 156 M CA 0.030 55.343 55.300 0.021 0.000 1.083 156 M CB 0.386 33.002 32.600 0.027 0.000 1.593 156 M HN 1.440 nan 8.290 nan 0.000 0.463 157 A N 3.844 126.680 122.820 0.026 0.000 2.264 157 A HA 0.338 4.680 4.320 0.037 0.000 0.304 157 A C 0.456 178.062 177.584 0.038 0.000 1.100 157 A CA -0.684 51.362 52.037 0.015 0.000 0.839 157 A CB 0.513 19.529 19.000 0.027 0.000 1.121 157 A HN 0.900 nan 8.150 nan 0.000 0.496 158 D N -0.022 120.367 120.400 -0.018 0.000 2.097 158 D HA -0.042 4.620 4.640 0.037 0.000 0.197 158 D C 0.153 176.515 176.300 0.103 0.000 0.984 158 D CA 1.743 55.715 54.000 -0.048 0.000 0.826 158 D CB 0.011 40.514 40.800 -0.494 0.000 0.973 158 D HN 0.478 nan 8.370 nan 0.000 0.460 159 I N 1.367 122.000 120.570 0.106 0.000 2.411 159 I HA 0.143 4.335 4.170 0.037 0.000 0.284 159 I C -0.823 175.428 176.117 0.223 0.000 1.012 159 I CA -0.809 60.623 61.300 0.219 0.000 1.119 159 I CB 2.234 40.404 38.000 0.284 0.000 1.261 159 I HN -0.182 nan 8.210 nan 0.000 0.448 160 L N 8.457 129.801 121.223 0.202 0.000 2.276 160 L HA 0.476 4.838 4.340 0.037 0.000 0.286 160 L C -0.470 176.522 176.870 0.203 0.000 1.061 160 L CA -0.186 54.765 54.840 0.186 0.000 0.807 160 L CB 1.391 43.550 42.059 0.167 0.000 1.177 160 L HN 0.270 nan 8.230 nan 0.000 0.429 161 V N 6.206 126.220 119.914 0.167 0.000 2.383 161 V HA 0.519 4.661 4.120 0.037 0.000 0.275 161 V C -0.272 175.836 176.094 0.023 0.000 1.036 161 V CA -0.524 61.840 62.300 0.108 0.000 0.889 161 V CB 1.502 33.350 31.823 0.041 0.000 0.985 161 V HN 0.533 nan 8.190 nan 0.000 0.459 162 V N 5.463 125.385 119.914 0.012 0.000 2.709 162 V HA 0.543 4.685 4.120 0.037 0.000 0.308 162 V C -0.800 175.187 176.094 -0.178 0.000 1.062 162 V CA -0.645 61.627 62.300 -0.046 0.000 0.901 162 V CB 1.959 33.705 31.823 -0.127 0.000 1.003 162 V HN 0.650 nan 8.190 nan 0.000 0.425 163 F N 2.805 122.763 119.950 0.015 0.000 2.420 163 F HA 0.867 5.420 4.527 0.043 0.000 0.342 163 F C 0.498 176.326 175.800 0.047 0.000 1.113 163 F CA -0.168 57.857 58.000 0.041 0.000 1.059 163 F CB 1.921 40.914 39.000 -0.011 0.000 1.128 163 F HN 0.681 nan 8.300 nan 0.000 0.475 164 A N 3.448 126.409 122.820 0.236 0.000 2.601 164 A HA 0.858 5.200 4.320 0.037 0.000 0.291 164 A C -1.336 176.390 177.584 0.237 0.000 1.075 164 A CA -1.146 50.985 52.037 0.157 0.000 0.671 164 A CB 1.827 20.808 19.000 -0.031 0.000 1.277 164 A HN 0.836 nan 8.150 nan 0.000 0.417 165 R N 0.430 121.082 120.500 0.252 0.000 2.854 165 R HA 0.824 5.186 4.340 0.037 0.000 0.271 165 R C 0.662 177.172 176.300 0.350 0.000 0.994 165 R CA -0.175 56.108 56.100 0.305 0.000 0.945 165 R CB 1.046 31.465 30.300 0.199 0.000 1.194 165 R HN 2.496 nan 8.270 nan 0.000 0.476 166 G N 1.103 110.128 108.800 0.375 0.000 2.614 166 G HA2 -0.294 3.688 3.960 0.037 0.000 0.303 166 G HA3 -0.294 3.688 3.960 0.037 0.000 0.303 166 G C -0.030 175.073 174.900 0.339 0.000 1.270 166 G CA 0.157 45.440 45.100 0.304 0.000 0.988 166 G HN 1.116 nan 8.290 nan 0.000 0.551 167 A N 1.318 124.255 122.820 0.194 0.000 2.451 167 A HA 0.550 4.892 4.320 0.037 0.000 0.266 167 A C 0.801 178.473 177.584 0.147 0.000 1.119 167 A CA 1.052 53.147 52.037 0.096 0.000 0.786 167 A CB -0.276 18.747 19.000 0.039 0.000 1.061 167 A HN 1.788 nan 8.150 nan 0.000 0.503 168 H N 1.917 121.012 119.070 0.041 0.000 2.750 168 H HA 0.387 4.959 4.556 0.026 0.000 0.239 168 H C 0.684 176.040 175.328 0.047 0.000 1.210 168 H CA 0.217 56.295 56.048 0.050 0.000 0.936 168 H CB -0.347 29.452 29.762 0.062 0.000 2.074 168 H HN 1.454 nan 8.280 nan 0.000 0.622 169 G N 1.529 110.246 108.800 -0.137 0.000 2.176 169 G HA2 -0.274 3.708 3.960 0.037 0.000 0.232 169 G HA3 -0.274 3.708 3.960 0.037 0.000 0.232 169 G C -0.261 174.608 174.900 -0.052 0.000 0.986 169 G CA 0.341 45.408 45.100 -0.054 0.000 0.643 169 G HN 0.729 nan 8.290 nan 0.000 0.522 170 D N -0.748 119.577 120.400 -0.125 0.000 2.723 170 D HA 0.580 5.242 4.640 0.037 0.000 0.247 170 D C 0.083 176.366 176.300 -0.029 0.000 1.134 170 D CA -0.423 53.595 54.000 0.029 0.000 1.099 170 D CB -0.009 40.981 40.800 0.317 0.000 1.287 170 D HN -0.139 nan 8.370 nan 0.000 0.634 171 D N -2.210 118.239 120.400 0.082 0.000 2.388 171 D HA 0.136 4.798 4.640 0.037 0.000 0.221 171 D C -0.538 175.521 176.300 -0.401 0.000 1.133 171 D CA -0.026 53.892 54.000 -0.138 0.000 0.831 171 D CB 0.044 40.752 40.800 -0.153 0.000 0.962 171 D HN 0.285 nan 8.370 nan 0.000 0.502 172 H N 0.186 119.081 119.070 -0.292 0.000 2.355 172 H HA 0.446 4.976 4.556 -0.045 0.000 0.232 172 H C -0.042 175.027 175.328 -0.433 0.000 1.422 172 H CA -0.687 55.087 56.048 -0.456 0.000 1.261 172 H CB 0.377 29.571 29.762 -0.947 0.000 1.595 172 H HN 0.022 nan 8.280 nan 0.000 0.529 173 A N 1.799 124.494 122.820 -0.208 0.000 2.587 173 A HA 0.083 4.425 4.320 0.037 0.000 0.235 173 A C 0.060 177.663 177.584 0.030 0.000 1.044 173 A CA 0.325 52.316 52.037 -0.078 0.000 0.754 173 A CB -0.240 18.746 19.000 -0.025 0.000 0.968 173 A HN 0.469 nan 8.150 nan 0.000 0.509 174 F N 0.516 120.623 119.950 0.262 0.000 2.375 174 F HA 0.296 4.833 4.527 0.017 0.000 0.313 174 F C 1.181 177.049 175.800 0.112 0.000 1.176 174 F CA 0.026 58.134 58.000 0.181 0.000 1.142 174 F CB 1.052 40.158 39.000 0.176 0.000 1.275 174 F HN 0.718 nan 8.300 nan 0.000 0.544 175 D N -0.345 120.248 120.400 0.321 0.000 2.650 175 D HA 0.332 4.994 4.640 0.037 0.000 0.265 175 D C 0.408 176.772 176.300 0.108 0.000 1.339 175 D CA 0.103 54.204 54.000 0.168 0.000 0.816 175 D CB 0.096 40.975 40.800 0.132 0.000 1.091 175 D HN 0.779 nan 8.370 nan 0.000 0.483 176 G N 1.205 110.072 108.800 0.111 0.000 2.750 176 G HA2 -0.288 3.694 3.960 0.037 0.000 0.228 176 G HA3 -0.288 3.694 3.960 0.037 0.000 0.228 176 G C -0.354 174.547 174.900 0.001 0.000 1.367 176 G CA -0.407 44.725 45.100 0.052 0.000 0.871 176 G HN 0.551 nan 8.290 nan 0.000 0.560 177 K N 0.805 121.191 120.400 -0.024 0.000 2.484 177 K HA 0.475 4.818 4.320 0.037 0.000 0.280 177 K C 1.198 177.758 176.600 -0.066 0.000 1.013 177 K CA 1.297 57.543 56.287 -0.068 0.000 1.029 177 K CB -0.231 32.230 32.500 -0.065 0.000 0.902 177 K HN 2.565 nan 8.250 nan 0.000 0.481 178 G N 2.499 111.236 108.800 -0.105 0.000 2.615 178 G HA2 0.055 4.037 3.960 0.037 0.000 0.218 178 G HA3 0.055 4.037 3.960 0.037 0.000 0.218 178 G C 0.511 175.381 174.900 -0.051 0.000 1.339 178 G CA -0.399 44.651 45.100 -0.083 0.000 0.884 178 G HN 1.425 nan 8.290 nan 0.000 0.559 179 G N -0.613 108.173 108.800 -0.023 0.000 2.622 179 G HA2 -0.072 3.910 3.960 0.037 0.000 0.307 179 G HA3 -0.072 3.910 3.960 0.037 0.000 0.307 179 G C 0.569 175.475 174.900 0.011 0.000 1.226 179 G CA 0.748 45.851 45.100 0.005 0.000 0.997 179 G HN 1.828 nan 8.290 nan 0.000 0.551 180 I N 2.479 123.085 120.570 0.059 0.000 2.587 180 I HA 0.146 4.338 4.170 0.037 0.000 0.284 180 I C 1.810 177.945 176.117 0.030 0.000 1.134 180 I CA 0.384 61.746 61.300 0.104 0.000 1.410 180 I CB 0.501 38.649 38.000 0.248 0.000 1.392 180 I HN 0.454 nan 8.210 nan 0.000 0.545 181 L N 5.351 126.577 121.223 0.004 0.000 2.354 181 L HA 0.314 4.676 4.340 0.037 0.000 0.212 181 L C 0.828 177.697 176.870 -0.001 0.000 1.091 181 L CA 0.361 55.176 54.840 -0.042 0.000 0.828 181 L CB -0.111 41.937 42.059 -0.019 0.000 0.973 181 L HN 0.785 nan 8.230 nan 0.000 0.461 182 A N -0.943 121.904 122.820 0.045 0.000 2.567 182 A HA 0.597 4.939 4.320 0.037 0.000 0.291 182 A C -1.536 176.166 177.584 0.196 0.000 1.048 182 A CA -0.601 51.428 52.037 -0.015 0.000 0.661 182 A CB 1.021 19.806 19.000 -0.358 0.000 1.288 182 A HN 0.264 nan 8.150 nan 0.000 0.424 183 H N -0.435 118.621 119.070 -0.023 0.000 3.017 183 H HA 0.885 5.469 4.556 0.045 0.000 0.346 183 H C -1.035 174.021 175.328 -0.454 0.000 1.286 183 H CA -0.363 55.556 56.048 -0.215 0.000 1.120 183 H CB 1.406 31.021 29.762 -0.246 0.000 1.860 183 H HN 1.897 nan 8.280 nan 0.000 0.542 184 A N 1.450 123.873 122.820 -0.662 0.000 2.594 184 A HA 0.618 4.960 4.320 0.037 0.000 0.291 184 A C -2.000 175.184 177.584 -0.667 0.000 1.105 184 A CA -0.770 50.860 52.037 -0.677 0.000 0.694 184 A CB 1.546 20.360 19.000 -0.310 0.000 1.291 184 A HN 0.377 nan 8.150 nan 0.000 0.410 185 F N 0.917 120.710 119.950 -0.261 0.000 2.421 185 F HA 0.559 5.138 4.527 0.087 0.000 0.337 185 F C 1.334 177.055 175.800 -0.131 0.000 1.105 185 F CA 0.095 57.978 58.000 -0.196 0.000 1.049 185 F CB 1.762 40.656 39.000 -0.177 0.000 1.139 185 F HN 0.796 nan 8.300 nan 0.000 0.479 186 G N 2.395 111.202 108.800 0.012 0.000 2.732 186 G HA2 0.294 4.276 3.960 0.037 0.000 0.244 186 G HA3 0.294 4.276 3.960 0.037 0.000 0.244 186 G C -2.679 172.129 174.900 -0.153 0.000 1.226 186 G CA -1.095 43.965 45.100 -0.068 0.000 0.860 186 G HN 0.327 nan 8.290 nan 0.000 0.583 187 P HA 0.352 nan 4.420 nan 0.000 0.266 187 P C 0.534 177.438 177.300 -0.659 0.000 1.193 187 P CA 0.885 63.417 63.100 -0.947 0.000 0.770 187 P CB 0.962 31.840 31.700 -1.370 0.000 0.836 188 G N 0.346 108.721 108.800 -0.707 0.000 2.337 188 G HA2 0.369 4.351 3.960 0.037 0.000 0.298 188 G HA3 0.369 4.351 3.960 0.037 0.000 0.298 188 G C -0.809 174.030 174.900 -0.102 0.000 1.335 188 G CA -0.296 44.617 45.100 -0.311 0.000 0.875 188 G HN 0.578 nan 8.290 nan 0.000 0.579 189 S N -0.575 115.106 115.700 -0.033 0.000 2.645 189 S HA 0.756 5.248 4.470 0.037 0.000 0.266 189 S C 1.563 176.170 174.600 0.011 0.000 1.258 189 S CA 0.914 59.137 58.200 0.039 0.000 0.990 189 S CB 1.040 64.253 63.200 0.021 0.000 0.967 189 S HN 2.843 nan 8.310 nan 0.000 0.556 190 G N 1.567 110.383 108.800 0.027 0.000 2.629 190 G HA2 -0.370 3.612 3.960 0.037 0.000 0.313 190 G HA3 -0.370 3.612 3.960 0.037 0.000 0.313 190 G C 0.705 175.590 174.900 -0.025 0.000 1.217 190 G CA 0.878 45.973 45.100 -0.008 0.000 0.994 190 G HN 1.720 nan 8.290 nan 0.000 0.549 191 I N 1.316 121.802 120.570 -0.140 0.000 2.756 191 I HA 0.401 4.593 4.170 0.037 0.000 0.262 191 I C 1.815 177.805 176.117 -0.212 0.000 1.225 191 I CA 0.915 62.056 61.300 -0.264 0.000 1.472 191 I CB -1.130 36.498 38.000 -0.621 0.000 1.094 191 I HN 0.910 nan 8.210 nan 0.000 0.454 192 G N 0.894 109.625 108.800 -0.114 0.000 2.287 192 G HA2 0.282 4.265 3.960 0.037 0.000 0.235 192 G HA3 0.282 4.265 3.960 0.037 0.000 0.235 192 G C 1.151 176.164 174.900 0.189 0.000 1.258 192 G CA 0.220 45.319 45.100 -0.001 0.000 0.884 192 G HN 1.018 nan 8.290 nan 0.000 0.518 193 G N 1.894 110.845 108.800 0.250 0.000 2.284 193 G HA2 -0.284 3.698 3.960 0.037 0.000 0.261 193 G HA3 -0.284 3.698 3.960 0.037 0.000 0.261 193 G C 0.328 175.399 174.900 0.286 0.000 0.997 193 G CA 0.599 45.963 45.100 0.439 0.000 0.621 193 G HN 0.837 nan 8.290 nan 0.000 0.534 194 D N 1.153 121.695 120.400 0.237 0.000 2.372 194 D HA 0.593 5.255 4.640 0.037 0.000 0.243 194 D C 0.490 176.770 176.300 -0.033 0.000 1.121 194 D CA 1.035 55.132 54.000 0.162 0.000 0.898 194 D CB 1.375 42.284 40.800 0.181 0.000 1.202 194 D HN 0.840 nan 8.370 nan 0.000 0.428 195 A N 2.563 125.361 122.820 -0.037 0.000 2.330 195 A HA 0.475 4.817 4.320 0.037 0.000 0.313 195 A C -0.980 176.525 177.584 -0.132 0.000 1.124 195 A CA -0.632 51.260 52.037 -0.243 0.000 0.774 195 A CB 0.661 19.573 19.000 -0.146 0.000 1.198 195 A HN 0.669 nan 8.150 nan 0.000 0.465 196 H N 1.188 119.914 119.070 -0.573 0.000 2.505 196 H HA 0.492 5.071 4.556 0.040 0.000 0.338 196 H C -1.557 173.499 175.328 -0.453 0.000 1.057 196 H CA -0.435 55.413 56.048 -0.332 0.000 1.202 196 H CB 1.705 31.333 29.762 -0.223 0.000 1.466 196 H HN 0.600 nan 8.280 nan 0.000 0.499 197 F N 1.371 121.206 119.950 -0.191 0.000 2.444 197 F HA 0.074 4.638 4.527 0.062 0.000 0.342 197 F C 0.545 176.261 175.800 -0.141 0.000 1.121 197 F CA -0.957 56.848 58.000 -0.326 0.000 0.997 197 F CB 1.152 39.526 39.000 -1.043 0.000 1.130 197 F HN 0.515 nan 8.300 nan 0.000 0.454 198 D N 2.908 123.135 120.400 -0.288 0.000 2.389 198 D HA -0.057 4.605 4.640 0.037 0.000 0.263 198 D C 1.146 177.584 176.300 0.230 0.000 1.255 198 D CA 0.433 54.068 54.000 -0.609 0.000 0.914 198 D CB 0.794 41.031 40.800 -0.937 0.000 1.116 198 D HN 0.576 nan 8.370 nan 0.000 0.502 199 E N 2.488 122.851 120.200 0.271 0.000 2.265 199 E HA -0.157 4.215 4.350 0.037 0.000 0.196 199 E C 0.710 177.412 176.600 0.170 0.000 0.996 199 E CA 0.966 57.576 56.400 0.350 0.000 0.832 199 E CB 0.161 30.026 29.700 0.274 0.000 0.756 199 E HN 0.438 nan 8.360 nan 0.000 0.491 200 D N 0.566 121.004 120.400 0.064 0.000 2.371 200 D HA -0.059 4.603 4.640 0.037 0.000 0.221 200 D C 0.028 176.265 176.300 -0.105 0.000 0.986 200 D CA 0.431 54.431 54.000 0.000 0.000 0.899 200 D CB 0.038 40.846 40.800 0.013 0.000 0.902 200 D HN 0.233 nan 8.370 nan 0.000 0.530 201 E N 0.025 120.075 120.200 -0.251 0.000 2.371 201 E HA 0.125 4.498 4.350 0.037 0.000 0.257 201 E C -0.302 175.990 176.600 -0.513 0.000 1.134 201 E CA -0.569 55.504 56.400 -0.545 0.000 0.919 201 E CB 0.669 29.694 29.700 -1.126 0.000 1.025 201 E HN -0.048 nan 8.360 nan 0.000 0.438 202 F N 1.478 121.060 119.950 -0.613 0.000 2.334 202 F HA 0.270 4.819 4.527 0.036 0.000 0.367 202 F C -0.918 174.612 175.800 -0.450 0.000 1.115 202 F CA -1.231 56.524 58.000 -0.409 0.000 1.116 202 F CB 0.291 39.161 39.000 -0.216 0.000 1.230 202 F HN 0.309 nan 8.300 nan 0.000 0.484 203 W N 5.225 126.195 121.300 -0.551 0.000 2.238 203 W HA 0.464 5.138 4.660 0.023 0.000 0.321 203 W C 0.384 176.509 176.519 -0.656 0.000 1.293 203 W CA -0.188 56.889 57.345 -0.446 0.000 1.204 203 W CB 1.240 30.543 29.460 -0.261 0.000 1.167 203 W HN 0.616 nan 8.180 nan 0.000 0.553 204 T N -2.158 112.274 114.554 -0.203 0.000 2.812 204 T HA 0.340 4.712 4.350 0.037 0.000 0.294 204 T C 0.663 175.259 174.700 -0.174 0.000 1.159 204 T CA -0.336 61.549 62.100 -0.359 0.000 1.008 204 T CB 1.367 69.767 68.868 -0.780 0.000 1.289 204 T HN 0.398 nan 8.240 nan 0.000 0.514 205 T N -1.418 113.030 114.554 -0.176 0.000 3.129 205 T HA 0.209 4.581 4.350 0.037 0.000 0.251 205 T C 0.861 175.622 174.700 0.101 0.000 1.117 205 T CA 0.502 62.619 62.100 0.029 0.000 1.034 205 T CB -0.817 68.124 68.868 0.122 0.000 0.968 205 T HN 0.932 nan 8.240 nan 0.000 0.526 206 H N -0.428 118.699 119.070 0.094 0.000 3.766 206 H HA 0.527 5.106 4.556 0.039 0.000 0.346 206 H C 0.999 176.238 175.328 -0.149 0.000 1.689 206 H CA -0.076 55.992 56.048 0.034 0.000 1.205 206 H CB 0.672 30.432 29.762 -0.003 0.000 1.575 206 H HN 0.115 nan 8.280 nan 0.000 0.704 207 S N -0.493 115.043 115.700 -0.272 0.000 2.562 207 S HA 0.164 4.657 4.470 0.037 0.000 0.221 207 S C 1.119 175.590 174.600 -0.213 0.000 0.975 207 S CA 0.073 57.752 58.200 -0.869 0.000 0.918 207 S CB -0.625 61.985 63.200 -0.984 0.000 0.772 207 S HN 0.796 nan 8.310 nan 0.000 0.531 208 G N 0.334 109.231 108.800 0.163 0.000 2.539 208 G HA2 0.494 4.476 3.960 0.037 0.000 0.258 208 G HA3 0.494 4.476 3.960 0.037 0.000 0.258 208 G C 0.843 175.764 174.900 0.035 0.000 1.202 208 G CA -0.120 45.093 45.100 0.188 0.000 0.851 208 G HN 1.021 nan 8.290 nan 0.000 0.556 209 G N 0.153 109.003 108.800 0.083 0.000 2.596 209 G HA2 -0.163 3.819 3.960 0.037 0.000 0.295 209 G HA3 -0.163 3.819 3.960 0.037 0.000 0.295 209 G C 0.241 175.063 174.900 -0.130 0.000 1.240 209 G CA 0.680 45.792 45.100 0.021 0.000 0.985 209 G HN 1.401 nan 8.290 nan 0.000 0.555 210 T N 1.737 116.116 114.554 -0.292 0.000 2.786 210 T HA 0.463 4.836 4.350 0.037 0.000 0.283 210 T C 0.226 174.912 174.700 -0.023 0.000 0.992 210 T CA -0.421 61.443 62.100 -0.393 0.000 0.954 210 T CB 1.316 69.691 68.868 -0.822 0.000 0.934 210 T HN 0.711 nan 8.240 nan 0.000 0.440 211 N N 3.251 122.100 118.700 0.248 0.000 2.452 211 N HA 0.005 4.767 4.740 0.037 0.000 0.266 211 N C 0.937 176.690 175.510 0.404 0.000 1.209 211 N CA -0.293 52.971 53.050 0.356 0.000 0.929 211 N CB 0.788 39.605 38.487 0.549 0.000 1.063 211 N HN 0.457 nan 8.380 nan 0.000 0.472 212 L N 6.850 128.268 121.223 0.325 0.000 2.027 212 L HA -0.064 4.298 4.340 0.037 0.000 0.206 212 L C 1.968 178.861 176.870 0.039 0.000 1.074 212 L CA 1.643 56.571 54.840 0.147 0.000 0.745 212 L CB -1.024 41.013 42.059 -0.037 0.000 0.898 212 L HN 0.687 nan 8.230 nan 0.000 0.433 213 F N -0.249 119.669 119.950 -0.054 0.000 2.063 213 F HA -0.308 4.245 4.527 0.044 0.000 0.298 213 F C 2.103 177.812 175.800 -0.152 0.000 1.109 213 F CA 2.179 60.095 58.000 -0.140 0.000 1.212 213 F CB -0.359 38.556 39.000 -0.142 0.000 0.973 213 F HN 0.069 nan 8.300 nan 0.000 0.480 214 L N -0.249 120.833 121.223 -0.235 0.000 2.046 214 L HA -0.234 4.128 4.340 0.037 0.000 0.208 214 L C 2.397 179.154 176.870 -0.189 0.000 1.077 214 L CA 1.922 56.513 54.840 -0.414 0.000 0.747 214 L CB -1.072 40.964 42.059 -0.039 0.000 0.896 214 L HN 0.253 nan 8.230 nan 0.000 0.432 215 T N -0.229 114.390 114.554 0.109 0.000 2.777 215 T HA -0.146 4.226 4.350 0.037 0.000 0.266 215 T C 1.987 176.792 174.700 0.175 0.000 1.040 215 T CA 1.216 63.460 62.100 0.240 0.000 1.141 215 T CB -0.257 68.889 68.868 0.463 0.000 0.868 215 T HN 0.439 nan 8.240 nan 0.000 0.444 216 A N 1.134 123.985 122.820 0.052 0.000 1.933 216 A HA -0.043 4.299 4.320 0.037 0.000 0.218 216 A C 2.585 180.047 177.584 -0.203 0.000 1.175 216 A CA 1.265 53.282 52.037 -0.033 0.000 0.628 216 A CB -1.058 17.776 19.000 -0.276 0.000 0.814 216 A HN 0.351 nan 8.150 nan 0.000 0.444 217 V N -0.497 119.186 119.914 -0.385 0.000 2.255 217 V HA -0.341 3.801 4.120 0.037 0.000 0.247 217 V C 2.433 178.600 176.094 0.123 0.000 1.051 217 V CA 2.609 64.732 62.300 -0.295 0.000 1.018 217 V CB -1.091 30.269 31.823 -0.772 0.000 0.641 217 V HN 0.854 nan 8.190 nan 0.000 0.445 218 H N 0.121 119.169 119.070 -0.037 0.000 2.289 218 H HA -0.182 4.382 4.556 0.013 0.000 0.296 218 H C 2.381 177.649 175.328 -0.100 0.000 1.091 218 H CA 2.161 58.210 56.048 0.001 0.000 1.274 218 H CB 0.115 29.900 29.762 0.039 0.000 1.364 218 H HN 0.324 nan 8.280 nan 0.000 0.490 219 E N 0.385 120.637 120.200 0.086 0.000 2.077 219 E HA -0.125 4.247 4.350 0.037 0.000 0.193 219 E C 2.557 179.072 176.600 -0.141 0.000 0.989 219 E CA 1.121 57.509 56.400 -0.021 0.000 0.800 219 E CB -0.290 29.292 29.700 -0.197 0.000 0.746 219 E HN 0.615 nan 8.360 nan 0.000 0.452 220 I N 0.765 121.222 120.570 -0.189 0.000 2.361 220 I HA -0.191 4.001 4.170 0.037 0.000 0.251 220 I C 2.402 178.240 176.117 -0.464 0.000 1.133 220 I CA 1.178 62.284 61.300 -0.323 0.000 1.413 220 I CB -0.546 37.136 38.000 -0.531 0.000 1.073 220 I HN 0.113 nan 8.210 nan 0.000 0.424 221 G N 0.396 108.889 108.800 -0.513 0.000 2.476 221 G HA2 -0.278 3.704 3.960 0.037 0.000 0.218 221 G HA3 -0.278 3.704 3.960 0.037 0.000 0.218 221 G C 1.518 176.097 174.900 -0.534 0.000 1.164 221 G CA 0.907 45.510 45.100 -0.828 0.000 0.768 221 G HN 0.365 nan 8.290 nan 0.000 0.560 222 H N 0.880 119.746 119.070 -0.341 0.000 2.321 222 H HA -0.027 4.585 4.556 0.093 0.000 0.300 222 H C 3.037 178.256 175.328 -0.181 0.000 1.087 222 H CA 1.467 57.351 56.048 -0.273 0.000 1.319 222 H CB -0.603 28.995 29.762 -0.273 0.000 1.379 222 H HN 0.301 nan 8.280 nan 0.000 0.501 223 S N 0.612 116.303 115.700 -0.014 0.000 2.440 223 S HA -0.069 4.423 4.470 0.037 0.000 0.238 223 S C 2.182 176.937 174.600 0.258 0.000 1.010 223 S CA 0.666 58.934 58.200 0.112 0.000 0.972 223 S CB -0.130 63.151 63.200 0.135 0.000 0.774 223 S HN 0.301 nan 8.310 nan 0.000 0.501 224 L N -0.115 121.168 121.223 0.099 0.000 2.567 224 L HA 0.280 4.642 4.340 0.037 0.000 0.225 224 L C 1.684 178.650 176.870 0.159 0.000 1.119 224 L CA 0.474 55.453 54.840 0.233 0.000 0.871 224 L CB -0.108 41.951 42.059 -0.000 0.000 1.036 224 L HN 0.502 nan 8.230 nan 0.000 0.459 225 G N 0.126 108.920 108.800 -0.009 0.000 2.192 225 G HA2 -0.181 3.801 3.960 0.037 0.000 0.193 225 G HA3 -0.181 3.801 3.960 0.037 0.000 0.193 225 G C 0.049 174.901 174.900 -0.079 0.000 0.999 225 G CA -0.612 44.452 45.100 -0.060 0.000 0.659 225 G HN 0.104 nan 8.290 nan 0.000 0.503 226 L N 1.321 122.469 121.223 -0.125 0.000 2.371 226 L HA 0.626 4.988 4.340 0.037 0.000 0.272 226 L C 1.377 178.198 176.870 -0.082 0.000 1.124 226 L CA -0.000 54.754 54.840 -0.142 0.000 0.816 226 L CB 1.194 43.098 42.059 -0.257 0.000 1.129 226 L HN 0.217 nan 8.230 nan 0.000 0.448 227 G N 0.479 109.244 108.800 -0.058 0.000 2.557 227 G HA2 0.325 4.307 3.960 0.037 0.000 0.302 227 G HA3 0.325 4.307 3.960 0.037 0.000 0.302 227 G C -0.681 174.196 174.900 -0.039 0.000 1.311 227 G CA -0.562 44.515 45.100 -0.039 0.000 1.030 227 G HN 0.638 nan 8.290 nan 0.000 0.509 228 H N -1.033 118.107 119.070 0.116 0.000 2.771 228 H HA 0.346 4.881 4.556 -0.035 0.000 0.364 228 H C 0.473 175.848 175.328 0.077 0.000 1.133 228 H CA 0.395 56.497 56.048 0.090 0.000 1.423 228 H CB 1.106 30.925 29.762 0.096 0.000 1.425 228 H HN 0.377 nan 8.280 nan 0.000 0.606 229 S N 0.396 116.262 115.700 0.276 0.000 2.578 229 S HA 0.093 4.585 4.470 0.037 0.000 0.283 229 S C 1.091 175.878 174.600 0.311 0.000 1.195 229 S CA -0.415 57.930 58.200 0.242 0.000 1.050 229 S CB 0.795 64.136 63.200 0.235 0.000 1.012 229 S HN 0.744 nan 8.310 nan 0.000 0.511 230 S N 2.142 117.997 115.700 0.259 0.000 2.562 230 S HA 0.057 4.549 4.470 0.037 0.000 0.221 230 S C 0.249 175.051 174.600 0.336 0.000 0.975 230 S CA -0.055 58.330 58.200 0.308 0.000 0.918 230 S CB -0.241 63.065 63.200 0.177 0.000 0.772 230 S HN 0.729 nan 8.310 nan 0.000 0.531 231 D N 2.890 123.430 120.400 0.233 0.000 2.339 231 D HA 0.322 4.984 4.640 0.037 0.000 0.241 231 D C -1.954 174.229 176.300 -0.195 0.000 1.183 231 D CA -2.463 51.555 54.000 0.030 0.000 0.859 231 D CB 1.602 42.424 40.800 0.037 0.000 1.067 231 D HN 0.004 nan 8.370 nan 0.000 0.484 232 P HA -0.089 nan 4.420 nan 0.000 0.223 232 P C 0.713 177.724 177.300 -0.482 0.000 1.144 232 P CA 1.022 63.420 63.100 -1.170 0.000 0.783 232 P CB 0.271 31.444 31.700 -0.878 0.000 0.771 233 K N -0.834 119.419 120.400 -0.244 0.000 2.366 233 K HA 0.155 4.497 4.320 0.037 0.000 0.198 233 K C 0.998 177.572 176.600 -0.044 0.000 1.044 233 K CA 0.056 56.268 56.287 -0.125 0.000 0.973 233 K CB -0.079 32.361 32.500 -0.099 0.000 0.767 233 K HN 0.089 nan 8.250 nan 0.000 0.475 234 A N 1.034 123.864 122.820 0.018 0.000 2.388 234 A HA 0.094 4.436 4.320 0.037 0.000 0.257 234 A C 1.240 178.945 177.584 0.201 0.000 1.095 234 A CA -0.304 51.800 52.037 0.112 0.000 0.791 234 A CB 1.012 20.106 19.000 0.156 0.000 1.029 234 A HN 0.012 nan 8.150 nan 0.000 0.489 235 V N 2.427 122.474 119.914 0.223 0.000 2.594 235 V HA -0.154 3.989 4.120 0.037 0.000 0.253 235 V C 1.675 178.002 176.094 0.387 0.000 1.069 235 V CA 1.899 64.377 62.300 0.297 0.000 1.082 235 V CB -0.420 31.593 31.823 0.317 0.000 0.680 235 V HN 0.794 nan 8.190 nan 0.000 0.469 236 M N -0.889 118.887 119.600 0.292 0.000 2.618 236 M HA 0.157 4.659 4.480 0.037 0.000 0.240 236 M C 0.559 177.109 176.300 0.417 0.000 1.123 236 M CA -0.454 54.962 55.300 0.195 0.000 1.060 236 M CB -1.303 31.318 32.600 0.035 0.000 1.535 236 M HN 0.327 nan 8.290 nan 0.000 0.507 237 F N 3.010 123.100 119.950 0.233 0.000 2.572 237 F HA 0.110 4.676 4.527 0.065 0.000 0.370 237 F C -1.426 174.432 175.800 0.096 0.000 1.103 237 F CA -1.574 56.508 58.000 0.137 0.000 1.286 237 F CB 0.584 39.627 39.000 0.073 0.000 1.105 237 F HN -0.005 nan 8.300 nan 0.000 0.583 238 P HA -0.066 nan 4.420 nan 0.000 0.222 238 P C -0.192 176.852 177.300 -0.427 0.000 1.147 238 P CA 1.182 63.832 63.100 -0.750 0.000 0.790 238 P CB -0.013 31.120 31.700 -0.944 0.000 0.780 239 T N 0.234 114.583 114.554 -0.340 0.000 2.771 239 T HA 0.142 4.515 4.350 0.037 0.000 0.291 239 T C -0.481 174.298 174.700 0.132 0.000 0.954 239 T CA -0.283 61.813 62.100 -0.007 0.000 1.045 239 T CB 0.008 68.977 68.868 0.168 0.000 0.917 239 T HN -0.043 nan 8.240 nan 0.000 0.484 240 Y N 3.601 123.902 120.300 0.001 0.000 2.544 240 Y HA 0.323 4.891 4.550 0.030 0.000 0.330 240 Y C 0.317 176.270 175.900 0.087 0.000 1.136 240 Y CA 0.018 58.138 58.100 0.033 0.000 1.417 240 Y CB 0.322 38.790 38.460 0.013 0.000 1.229 240 Y HN 0.515 nan 8.280 nan 0.000 0.532 241 K N 6.464 126.575 120.400 -0.481 0.000 2.541 241 K HA 0.215 4.557 4.320 0.037 0.000 0.250 241 K C -1.861 174.430 176.600 -0.514 0.000 0.950 241 K CA -0.824 55.259 56.287 -0.339 0.000 0.805 241 K CB 0.736 33.181 32.500 -0.092 0.000 1.166 241 K HN 0.656 nan 8.250 nan 0.000 0.430 242 Y N 4.543 124.591 120.300 -0.420 0.000 2.620 242 Y HA 0.230 4.801 4.550 0.035 0.000 0.330 242 Y C -0.430 175.428 175.900 -0.070 0.000 1.186 242 Y CA 0.455 58.433 58.100 -0.204 0.000 1.467 242 Y CB 0.544 39.028 38.460 0.040 0.000 1.262 242 Y HN 0.309 nan 8.280 nan 0.000 0.550 243 V N 3.153 122.577 119.914 -0.817 0.000 2.914 243 V HA 0.360 4.502 4.120 0.037 0.000 0.314 243 V C -0.439 175.125 176.094 -0.884 0.000 1.084 243 V CA -1.364 60.599 62.300 -0.560 0.000 0.963 243 V CB 1.824 33.542 31.823 -0.174 0.000 1.025 243 V HN 0.729 nan 8.190 nan 0.000 0.432 244 D N 2.092 122.295 120.400 -0.328 0.000 2.502 244 D HA 0.006 4.669 4.640 0.037 0.000 0.249 244 D C 1.325 177.614 176.300 -0.019 0.000 1.188 244 D CA 0.708 54.666 54.000 -0.069 0.000 0.890 244 D CB 0.844 41.685 40.800 0.067 0.000 1.140 244 D HN 0.746 nan 8.370 nan 0.000 0.505 245 I N 1.668 122.261 120.570 0.038 0.000 2.546 245 I HA -0.149 4.043 4.170 0.037 0.000 0.255 245 I C 1.376 177.483 176.117 -0.016 0.000 1.163 245 I CA 0.586 61.918 61.300 0.053 0.000 1.457 245 I CB -0.174 37.851 38.000 0.042 0.000 1.092 245 I HN 0.152 nan 8.210 nan 0.000 0.434 246 N N 1.249 119.963 118.700 0.023 0.000 2.396 246 N HA -0.070 4.692 4.740 0.037 0.000 0.180 246 N C 1.325 176.849 175.510 0.023 0.000 1.028 246 N CA 1.807 54.860 53.050 0.005 0.000 0.893 246 N CB -0.073 38.433 38.487 0.032 0.000 0.967 246 N HN 0.652 nan 8.380 nan 0.000 0.440 247 T N -2.761 111.822 114.554 0.049 0.000 3.145 247 T HA 0.173 4.545 4.350 0.037 0.000 0.281 247 T C 0.203 174.929 174.700 0.042 0.000 1.003 247 T CA -0.671 61.447 62.100 0.031 0.000 0.901 247 T CB -0.749 68.124 68.868 0.009 0.000 1.112 247 T HN 0.008 nan 8.240 nan 0.000 0.535 248 F N 3.518 123.451 119.950 -0.028 0.000 2.629 248 F HA 0.365 4.913 4.527 0.036 0.000 0.377 248 F C 0.405 176.194 175.800 -0.019 0.000 1.101 248 F CA -0.147 57.852 58.000 -0.003 0.000 1.301 248 F CB 0.397 39.475 39.000 0.130 0.000 1.062 248 F HN 0.067 nan 8.300 nan 0.000 0.583 249 R N 6.285 126.098 120.500 -1.146 0.000 2.725 249 R HA 0.447 4.809 4.340 0.037 0.000 0.277 249 R C -1.157 174.425 176.300 -1.197 0.000 0.987 249 R CA -1.269 54.269 56.100 -0.937 0.000 0.901 249 R CB 1.786 31.835 30.300 -0.418 0.000 1.207 249 R HN 0.639 nan 8.270 nan 0.000 0.463 250 L N 2.014 122.815 121.223 -0.704 0.000 2.485 250 L HA 0.048 4.410 4.340 0.037 0.000 0.275 250 L C 1.071 177.781 176.870 -0.266 0.000 1.207 250 L CA 0.176 54.777 54.840 -0.398 0.000 0.855 250 L CB 0.611 42.525 42.059 -0.241 0.000 1.114 250 L HN 0.765 nan 8.230 nan 0.000 0.485 251 S N 2.083 117.692 115.700 -0.152 0.000 2.589 251 S HA 0.205 4.697 4.470 0.037 0.000 0.265 251 S C 1.176 175.749 174.600 -0.044 0.000 1.342 251 S CA -0.164 57.981 58.200 -0.091 0.000 1.005 251 S CB 1.410 64.585 63.200 -0.041 0.000 0.909 251 S HN 0.703 nan 8.310 nan 0.000 0.555 252 A N 0.896 123.696 122.820 -0.034 0.000 1.940 252 A HA -0.134 4.208 4.320 0.037 0.000 0.219 252 A C 1.809 179.408 177.584 0.024 0.000 1.176 252 A CA 2.164 54.197 52.037 -0.007 0.000 0.631 252 A CB -1.465 17.529 19.000 -0.010 0.000 0.814 252 A HN 1.027 nan 8.150 nan 0.000 0.446 253 D N -0.295 120.122 120.400 0.029 0.000 2.117 253 D HA -0.150 4.512 4.640 0.037 0.000 0.197 253 D C 1.357 177.712 176.300 0.092 0.000 0.987 253 D CA 1.528 55.562 54.000 0.056 0.000 0.829 253 D CB -0.107 40.729 40.800 0.059 0.000 0.961 253 D HN 0.413 nan 8.370 nan 0.000 0.460 254 D N 0.032 120.498 120.400 0.110 0.000 2.117 254 D HA -0.134 4.528 4.640 0.037 0.000 0.197 254 D C 2.331 178.767 176.300 0.228 0.000 0.987 254 D CA 0.704 54.824 54.000 0.201 0.000 0.829 254 D CB -0.212 40.716 40.800 0.213 0.000 0.961 254 D HN 0.393 nan 8.370 nan 0.000 0.460 255 I N 1.401 122.056 120.570 0.142 0.000 2.179 255 I HA -0.287 3.906 4.170 0.037 0.000 0.242 255 I C 2.698 178.893 176.117 0.130 0.000 1.088 255 I CA 1.222 62.606 61.300 0.140 0.000 1.357 255 I CB -0.254 37.788 38.000 0.070 0.000 1.051 255 I HN 0.031 nan 8.210 nan 0.000 0.409 256 R N 1.336 121.892 120.500 0.093 0.000 2.096 256 R HA -0.059 4.303 4.340 0.037 0.000 0.235 256 R C 2.288 178.638 176.300 0.082 0.000 1.127 256 R CA 1.489 57.635 56.100 0.075 0.000 0.968 256 R CB -1.332 28.999 30.300 0.052 0.000 0.861 256 R HN 0.285 nan 8.270 nan 0.000 0.440 257 G N 1.717 110.574 108.800 0.095 0.000 2.459 257 G HA2 -0.288 3.694 3.960 0.037 0.000 0.217 257 G HA3 -0.288 3.694 3.960 0.037 0.000 0.217 257 G C 1.360 176.314 174.900 0.090 0.000 1.183 257 G CA 0.947 46.094 45.100 0.079 0.000 0.776 257 G HN 0.300 nan 8.290 nan 0.000 0.552 258 I N 0.559 121.226 120.570 0.163 0.000 2.394 258 I HA -0.055 4.137 4.170 0.037 0.000 0.251 258 I C 2.725 178.978 176.117 0.228 0.000 1.136 258 I CA 1.177 62.602 61.300 0.207 0.000 1.425 258 I CB -0.187 38.010 38.000 0.329 0.000 1.079 258 I HN 0.241 nan 8.210 nan 0.000 0.425 259 Q N -0.646 119.261 119.800 0.179 0.000 2.378 259 Q HA -0.104 4.258 4.340 0.037 0.000 0.205 259 Q C 2.233 178.282 176.000 0.082 0.000 0.954 259 Q CA 1.263 57.151 55.803 0.143 0.000 0.901 259 Q CB -0.138 28.671 28.738 0.119 0.000 0.981 259 Q HN 0.659 nan 8.270 nan 0.000 0.483 260 S N -0.070 115.661 115.700 0.053 0.000 2.453 260 S HA -0.042 4.450 4.470 0.037 0.000 0.231 260 S C 1.716 176.284 174.600 -0.054 0.000 1.005 260 S CA 0.634 58.837 58.200 0.005 0.000 0.949 260 S CB -0.058 63.143 63.200 0.001 0.000 0.774 260 S HN 0.312 nan 8.310 nan 0.000 0.510 261 L N -1.509 119.662 121.223 -0.087 0.000 2.357 261 L HA 0.399 4.761 4.340 0.037 0.000 0.211 261 L C -0.107 176.441 176.870 -0.535 0.000 1.075 261 L CA 0.153 54.790 54.840 -0.339 0.000 0.830 261 L CB 0.036 41.839 42.059 -0.427 0.000 0.996 261 L HN 0.266 nan 8.230 nan 0.000 0.467 262 Y N -0.507 119.828 120.300 0.059 0.000 2.512 262 Y HA 0.635 5.205 4.550 0.033 0.000 0.348 262 Y C 0.741 176.684 175.900 0.072 0.000 0.990 262 Y CA -0.728 57.420 58.100 0.081 0.000 1.033 262 Y CB 1.454 39.979 38.460 0.107 0.000 1.259 262 Y HN 0.097 nan 8.280 nan 0.000 0.461 263 G N 0.000 108.937 108.800 0.228 0.000 5.446 263 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 263 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 263 G CA 0.000 45.182 45.100 0.137 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925