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 3f18_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 4.002 3.960 0.070 0.000 0.244 106 G C 0.000 174.820 174.900 -0.133 0.000 0.946 106 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 107 P HA 0.537 nan 4.420 nan 0.000 0.275 107 P C -0.193 176.959 177.300 -0.246 0.000 1.227 107 P CA -0.222 62.760 63.100 -0.197 0.000 0.781 107 P CB 1.406 32.973 31.700 -0.222 0.000 0.906 108 V N -1.443 118.319 119.914 -0.253 0.000 3.040 108 V HA 0.555 4.717 4.120 0.070 0.000 0.312 108 V C -0.750 175.242 176.094 -0.171 0.000 1.115 108 V CA -1.473 60.685 62.300 -0.236 0.000 0.998 108 V CB 1.394 33.008 31.823 -0.350 0.000 1.042 108 V HN 0.499 nan 8.190 nan 0.000 0.433 109 W N 1.189 122.621 121.300 0.220 0.000 2.210 109 W HA 0.535 5.238 4.660 0.072 0.000 0.330 109 W C 1.195 177.794 176.519 0.135 0.000 1.334 109 W CA -0.353 57.098 57.345 0.176 0.000 1.227 109 W CB 0.498 30.073 29.460 0.192 0.000 1.178 109 W HN 0.505 nan 8.180 nan 0.000 0.560 110 R N 2.667 123.332 120.500 0.275 0.000 2.586 110 R HA 0.111 4.493 4.340 0.070 0.000 0.306 110 R C -0.181 176.133 176.300 0.023 0.000 1.079 110 R CA -0.138 56.026 56.100 0.106 0.000 1.083 110 R CB -0.149 30.183 30.300 0.055 0.000 1.306 110 R HN 0.434 nan 8.270 nan 0.000 0.567 111 K N -1.734 118.682 120.400 0.026 0.000 2.556 111 K HA 0.297 4.659 4.320 0.070 0.000 0.274 111 K C -0.373 176.125 176.600 -0.170 0.000 0.966 111 K CA -0.973 55.245 56.287 -0.114 0.000 0.865 111 K CB 1.208 33.719 32.500 0.020 0.000 1.444 111 K HN -0.151 nan 8.250 nan 0.000 0.433 112 H N -0.023 119.023 119.070 -0.041 0.000 2.553 112 H HA 0.111 4.710 4.556 0.071 0.000 0.276 112 H C -0.243 174.838 175.328 -0.413 0.000 0.979 112 H CA 0.517 56.421 56.048 -0.240 0.000 1.268 112 H CB 0.130 29.697 29.762 -0.326 0.000 1.450 112 H HN 0.431 nan 8.280 nan 0.000 0.527 113 Y N 1.714 121.977 120.300 -0.063 0.000 2.425 113 Y HA 0.233 4.826 4.550 0.072 0.000 0.347 113 Y C 0.261 176.033 175.900 -0.213 0.000 0.976 113 Y CA -0.406 57.608 58.100 -0.144 0.000 1.190 113 Y CB 0.810 39.218 38.460 -0.086 0.000 1.136 113 Y HN -0.088 nan 8.280 nan 0.000 0.517 114 I N 3.430 123.884 120.570 -0.193 0.000 2.474 114 I HA 0.318 4.529 4.170 0.070 0.000 0.294 114 I C 0.176 176.230 176.117 -0.105 0.000 1.005 114 I CA -0.798 60.345 61.300 -0.261 0.000 1.113 114 I CB 1.772 39.537 38.000 -0.391 0.000 1.289 114 I HN 0.509 nan 8.210 nan 0.000 0.436 115 T N 3.346 117.828 114.554 -0.119 0.000 2.895 115 T HA 0.751 5.143 4.350 0.070 0.000 0.283 115 T C -0.695 173.994 174.700 -0.018 0.000 1.014 115 T CA -0.570 61.479 62.100 -0.084 0.000 1.037 115 T CB 1.786 70.594 68.868 -0.100 0.000 1.006 115 T HN 0.505 nan 8.240 nan 0.000 0.468 116 Y N -0.291 119.907 120.300 -0.171 0.000 2.576 116 Y HA 0.837 5.426 4.550 0.066 0.000 0.346 116 Y C -0.577 175.294 175.900 -0.049 0.000 1.018 116 Y CA -1.578 56.453 58.100 -0.115 0.000 1.050 116 Y CB 1.800 40.133 38.460 -0.212 0.000 1.280 116 Y HN 0.949 nan 8.280 nan 0.000 0.474 117 R N 2.912 123.489 120.500 0.129 0.000 2.621 117 R HA 0.608 4.990 4.340 0.070 0.000 0.284 117 R C -1.942 174.436 176.300 0.130 0.000 0.998 117 R CA -0.807 55.320 56.100 0.045 0.000 0.895 117 R CB 1.642 31.956 30.300 0.022 0.000 1.195 117 R HN 0.960 nan 8.270 nan 0.000 0.450 118 I N 4.450 125.065 120.570 0.075 0.000 2.291 118 I HA 0.049 4.261 4.170 0.070 0.000 0.292 118 I C 1.083 177.169 176.117 -0.051 0.000 1.064 118 I CA -0.260 61.023 61.300 -0.029 0.000 1.269 118 I CB 1.210 39.088 38.000 -0.204 0.000 1.418 118 I HN 0.759 nan 8.210 nan 0.000 0.485 119 N N 5.636 124.333 118.700 -0.005 0.000 2.120 119 N HA -0.150 4.632 4.740 0.070 0.000 0.188 119 N C 0.153 175.690 175.510 0.046 0.000 1.024 119 N CA 1.317 54.388 53.050 0.036 0.000 0.852 119 N CB 0.280 38.800 38.487 0.055 0.000 1.003 119 N HN 0.798 nan 8.380 nan 0.000 0.424 120 N N -2.391 116.317 118.700 0.013 0.000 2.961 120 N HA 0.060 4.842 4.740 0.070 0.000 0.245 120 N C -1.920 173.590 175.510 0.000 0.000 1.404 120 N CA -0.583 52.519 53.050 0.088 0.000 0.880 120 N CB 0.458 39.028 38.487 0.139 0.000 1.461 120 N HN -0.031 nan 8.380 nan 0.000 0.510 121 Y N -0.193 120.139 120.300 0.052 0.000 2.364 121 Y HA 0.351 4.941 4.550 0.067 0.000 0.340 121 Y C 1.007 176.688 175.900 -0.365 0.000 0.975 121 Y CA -0.593 57.426 58.100 -0.136 0.000 1.089 121 Y CB 2.010 40.414 38.460 -0.093 0.000 1.192 121 Y HN 0.583 nan 8.280 nan 0.000 0.454 122 T N 5.360 119.410 114.554 -0.841 0.000 2.928 122 T HA 0.055 4.447 4.350 0.070 0.000 0.305 122 T C -1.416 173.136 174.700 -0.246 0.000 1.035 122 T CA -1.233 60.462 62.100 -0.674 0.000 1.145 122 T CB 0.569 68.826 68.868 -1.018 0.000 0.963 122 T HN 0.513 nan 8.240 nan 0.000 0.545 123 P HA 0.087 nan 4.420 nan 0.000 0.242 123 P C 0.407 177.710 177.300 0.005 0.000 1.197 123 P CA 0.336 63.424 63.100 -0.021 0.000 0.765 123 P CB 0.263 31.979 31.700 0.027 0.000 0.936 124 D N -0.491 119.884 120.400 -0.043 0.000 2.269 124 D HA 0.034 4.716 4.640 0.070 0.000 0.208 124 D C 1.096 177.299 176.300 -0.162 0.000 0.963 124 D CA 1.099 55.041 54.000 -0.096 0.000 0.864 124 D CB -0.006 40.557 40.800 -0.396 0.000 0.936 124 D HN 0.300 nan 8.370 nan 0.000 0.505 125 M N -0.024 119.503 119.600 -0.122 0.000 2.658 125 M HA 0.248 4.769 4.480 0.070 0.000 0.295 125 M C -0.582 175.695 176.300 -0.039 0.000 1.248 125 M CA -0.934 54.315 55.300 -0.084 0.000 0.843 125 M CB 2.194 34.733 32.600 -0.101 0.000 1.749 125 M HN -0.347 nan 8.290 nan 0.000 0.464 126 N N 1.608 120.300 118.700 -0.012 0.000 2.454 126 N HA 0.091 4.873 4.740 0.070 0.000 0.254 126 N C 0.596 176.091 175.510 -0.025 0.000 1.228 126 N CA 0.014 53.053 53.050 -0.018 0.000 0.900 126 N CB 0.853 39.340 38.487 -0.001 0.000 1.089 126 N HN 0.516 nan 8.380 nan 0.000 0.449 127 R N 2.153 122.602 120.500 -0.086 0.000 2.096 127 R HA -0.208 4.174 4.340 0.070 0.000 0.240 127 R C 1.711 177.993 176.300 -0.031 0.000 1.139 127 R CA 1.577 57.574 56.100 -0.171 0.000 0.952 127 R CB -0.486 29.586 30.300 -0.381 0.000 0.854 127 R HN 0.784 nan 8.270 nan 0.000 0.436 128 E N 0.624 120.813 120.200 -0.019 0.000 2.153 128 E HA -0.176 4.216 4.350 0.070 0.000 0.194 128 E C 0.861 177.523 176.600 0.104 0.000 0.988 128 E CA 1.354 57.776 56.400 0.037 0.000 0.811 128 E CB -0.145 29.556 29.700 0.001 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.466 129 D N 0.980 121.433 120.400 0.088 0.000 2.183 129 D HA -0.072 4.610 4.640 0.070 0.000 0.203 129 D C 2.190 178.574 176.300 0.140 0.000 0.969 129 D CA 0.841 54.915 54.000 0.123 0.000 0.842 129 D CB -0.010 40.837 40.800 0.079 0.000 0.957 129 D HN 0.119 nan 8.370 nan 0.000 0.484 130 V N 1.585 121.578 119.914 0.132 0.000 2.295 130 V HA -0.219 3.943 4.120 0.070 0.000 0.246 130 V C 1.922 178.130 176.094 0.190 0.000 1.049 130 V CA 1.700 64.085 62.300 0.141 0.000 1.024 130 V CB -0.412 31.544 31.823 0.223 0.000 0.648 130 V HN 0.051 nan 8.190 nan 0.000 0.447 131 D N -1.064 119.504 120.400 0.281 0.000 2.116 131 D HA -0.228 4.453 4.640 0.070 0.000 0.193 131 D C 1.940 178.401 176.300 0.268 0.000 0.998 131 D CA 1.819 55.994 54.000 0.291 0.000 0.836 131 D CB -0.312 40.655 40.800 0.277 0.000 0.951 131 D HN 0.610 nan 8.370 nan 0.000 0.449 132 Y N 0.946 121.312 120.300 0.110 0.000 2.263 132 Y HA -0.106 4.490 4.550 0.077 0.000 0.292 132 Y C 2.314 178.259 175.900 0.076 0.000 1.130 132 Y CA 1.376 59.526 58.100 0.083 0.000 1.179 132 Y CB 0.015 38.502 38.460 0.044 0.000 0.998 132 Y HN -0.051 nan 8.280 nan 0.000 0.532 133 A N 0.511 123.357 122.820 0.043 0.000 1.883 133 A HA -0.196 4.166 4.320 0.070 0.000 0.217 133 A C 2.043 179.625 177.584 -0.003 0.000 1.186 133 A CA 1.891 53.931 52.037 0.005 0.000 0.624 133 A CB -0.850 18.184 19.000 0.057 0.000 0.822 133 A HN 0.496 nan 8.150 nan 0.000 0.444 134 I N -0.452 120.103 120.570 -0.025 0.000 2.252 134 I HA -0.172 4.040 4.170 0.070 0.000 0.245 134 I C 2.532 178.644 176.117 -0.008 0.000 1.102 134 I CA 1.700 62.949 61.300 -0.086 0.000 1.385 134 I CB -1.274 36.701 38.000 -0.041 0.000 1.064 134 I HN 0.467 nan 8.210 nan 0.000 0.414 135 R N 1.239 121.795 120.500 0.093 0.000 2.083 135 R HA -0.184 4.198 4.340 0.070 0.000 0.237 135 R C 2.284 178.607 176.300 0.037 0.000 1.137 135 R CA 1.428 57.619 56.100 0.152 0.000 0.951 135 R CB 0.013 30.424 30.300 0.186 0.000 0.851 135 R HN 0.150 nan 8.270 nan 0.000 0.434 136 K N 0.176 120.487 120.400 -0.149 0.000 2.097 136 K HA -0.095 4.267 4.320 0.070 0.000 0.206 136 K C 2.001 178.683 176.600 0.136 0.000 1.049 136 K CA 1.350 57.561 56.287 -0.128 0.000 0.933 136 K CB -0.306 31.924 32.500 -0.449 0.000 0.717 136 K HN 0.311 nan 8.250 nan 0.000 0.442 137 A N 0.473 123.345 122.820 0.087 0.000 1.902 137 A HA -0.108 4.254 4.320 0.070 0.000 0.217 137 A C 2.115 179.554 177.584 -0.242 0.000 1.181 137 A CA 1.116 53.041 52.037 -0.187 0.000 0.623 137 A CB -0.723 18.037 19.000 -0.401 0.000 0.818 137 A HN 0.205 nan 8.150 nan 0.000 0.443 138 F N 0.061 119.881 119.950 -0.216 0.000 2.134 138 F HA -0.222 4.333 4.527 0.045 0.000 0.299 138 F C 2.786 178.564 175.800 -0.036 0.000 1.097 138 F CA 1.822 59.610 58.000 -0.353 0.000 1.264 138 F CB -0.287 38.340 39.000 -0.623 0.000 1.001 138 F HN 0.274 nan 8.300 nan 0.000 0.479 139 Q N -0.220 119.700 119.800 0.200 0.000 2.135 139 Q HA -0.179 4.202 4.340 0.070 0.000 0.204 139 Q C 2.356 178.426 176.000 0.117 0.000 0.981 139 Q CA 1.574 57.490 55.803 0.189 0.000 0.856 139 Q CB -0.439 28.374 28.738 0.125 0.000 0.902 139 Q HN 0.272 nan 8.270 nan 0.000 0.425 140 V N -0.378 119.538 119.914 0.003 0.000 2.324 140 V HA -0.281 3.880 4.120 0.070 0.000 0.250 140 V C 1.513 177.469 176.094 -0.231 0.000 1.060 140 V CA 2.076 64.273 62.300 -0.172 0.000 1.042 140 V CB -0.541 31.053 31.823 -0.383 0.000 0.650 140 V HN 0.499 nan 8.190 nan 0.000 0.450 141 W N 0.060 121.426 121.300 0.110 0.000 2.494 141 W HA -0.050 4.666 4.660 0.093 0.000 0.286 141 W C 2.825 179.475 176.519 0.218 0.000 1.218 141 W CA 0.868 58.300 57.345 0.145 0.000 1.313 141 W CB -0.561 28.970 29.460 0.118 0.000 1.105 141 W HN 0.283 nan 8.180 nan 0.000 0.561 142 S N 0.319 116.336 115.700 0.528 0.000 2.447 142 S HA -0.185 4.327 4.470 0.070 0.000 0.233 142 S C 1.521 176.225 174.600 0.172 0.000 1.006 142 S CA 1.232 59.631 58.200 0.332 0.000 0.957 142 S CB -0.656 62.749 63.200 0.342 0.000 0.773 142 S HN 0.205 nan 8.310 nan 0.000 0.507 143 N N 1.824 120.614 118.700 0.150 0.000 2.272 143 N HA -0.056 4.726 4.740 0.070 0.000 0.185 143 N C 1.442 176.997 175.510 0.075 0.000 1.014 143 N CA 1.605 54.705 53.050 0.082 0.000 0.870 143 N CB -0.258 38.255 38.487 0.044 0.000 0.975 143 N HN 0.693 nan 8.380 nan 0.000 0.433 144 V N -3.765 116.219 119.914 0.117 0.000 3.253 144 V HA 0.387 4.549 4.120 0.070 0.000 0.320 144 V C 0.330 176.515 176.094 0.152 0.000 1.442 144 V CA -0.020 62.353 62.300 0.121 0.000 1.097 144 V CB -0.043 31.857 31.823 0.127 0.000 1.008 144 V HN 0.174 nan 8.190 nan 0.000 0.463 145 T N -3.494 111.140 114.554 0.133 0.000 2.812 145 T HA 0.650 5.042 4.350 0.070 0.000 0.294 145 T C -2.799 171.907 174.700 0.009 0.000 1.159 145 T CA -1.194 60.969 62.100 0.104 0.000 1.008 145 T CB 1.630 70.549 68.868 0.086 0.000 1.289 145 T HN -0.002 nan 8.240 nan 0.000 0.514 146 P HA 0.319 nan 4.420 nan 0.000 0.249 146 P C -0.073 177.074 177.300 -0.255 0.000 1.241 146 P CA -0.121 62.866 63.100 -0.189 0.000 0.781 146 P CB -0.161 31.347 31.700 -0.319 0.000 1.088 147 L N 0.199 121.284 121.223 -0.229 0.000 2.417 147 L HA 0.219 4.600 4.340 0.070 0.000 0.268 147 L C 0.867 177.404 176.870 -0.555 0.000 1.158 147 L CA 0.001 54.574 54.840 -0.445 0.000 0.819 147 L CB 0.404 42.090 42.059 -0.622 0.000 1.112 147 L HN -0.203 nan 8.230 nan 0.000 0.458 148 K N 3.033 123.020 120.400 -0.689 0.000 2.397 148 K HA 0.533 4.895 4.320 0.070 0.000 0.253 148 K C -1.226 175.023 176.600 -0.586 0.000 0.932 148 K CA -0.458 55.530 56.287 -0.498 0.000 0.795 148 K CB 2.093 34.385 32.500 -0.347 0.000 1.159 148 K HN 0.176 nan 8.250 nan 0.000 0.424 149 F N 0.295 120.229 119.950 -0.026 0.000 2.482 149 F HA 0.398 4.949 4.527 0.040 0.000 0.331 149 F C 0.399 176.181 175.800 -0.029 0.000 1.115 149 F CA -0.554 57.394 58.000 -0.086 0.000 0.955 149 F CB 2.093 40.955 39.000 -0.230 0.000 1.136 149 F HN 0.187 nan 8.300 nan 0.000 0.452 150 S N 2.112 117.858 115.700 0.078 0.000 2.557 150 S HA 0.360 4.872 4.470 0.070 0.000 0.291 150 S C -0.792 173.553 174.600 -0.425 0.000 1.116 150 S CA -1.040 57.112 58.200 -0.080 0.000 0.992 150 S CB 1.776 64.942 63.200 -0.057 0.000 1.028 150 S HN 0.544 nan 8.310 nan 0.000 0.484 151 K N 3.766 123.789 120.400 -0.628 0.000 2.297 151 K HA 0.457 4.819 4.320 0.070 0.000 0.286 151 K C -0.359 175.990 176.600 -0.417 0.000 1.053 151 K CA -0.397 55.323 56.287 -0.944 0.000 0.940 151 K CB 0.181 32.250 32.500 -0.718 0.000 1.019 151 K HN 0.720 nan 8.250 nan 0.000 0.475 152 I N 1.081 121.444 120.570 -0.344 0.000 2.693 152 I HA 0.358 4.570 4.170 0.070 0.000 0.303 152 I C -0.446 175.606 176.117 -0.109 0.000 1.025 152 I CA -0.804 60.394 61.300 -0.170 0.000 1.086 152 I CB 2.181 40.105 38.000 -0.126 0.000 1.268 152 I HN 0.640 nan 8.210 nan 0.000 0.440 153 N N 1.175 119.841 118.700 -0.056 0.000 2.220 153 N HA 0.123 4.905 4.740 0.070 0.000 0.195 153 N C -0.175 175.336 175.510 0.002 0.000 1.123 153 N CA 0.024 53.066 53.050 -0.013 0.000 0.874 153 N CB 0.890 39.377 38.487 -0.000 0.000 0.995 153 N HN 0.764 nan 8.380 nan 0.000 0.498 154 T N -0.923 113.625 114.554 -0.010 0.000 2.868 154 T HA 0.592 4.983 4.350 0.070 0.000 0.306 154 T C -0.310 174.387 174.700 -0.006 0.000 1.224 154 T CA 0.197 62.297 62.100 -0.000 0.000 1.012 154 T CB 1.168 70.036 68.868 0.000 0.000 1.221 154 T HN 0.306 nan 8.240 nan 0.000 0.499 155 G N 2.197 110.999 108.800 0.003 0.000 2.681 155 G HA2 -0.130 3.872 3.960 0.070 0.000 0.220 155 G HA3 -0.130 3.872 3.960 0.070 0.000 0.220 155 G C -0.232 174.673 174.900 0.009 0.000 1.353 155 G CA -0.044 45.058 45.100 0.003 0.000 0.872 155 G HN 0.988 nan 8.290 nan 0.000 0.557 156 M N 1.265 120.871 119.600 0.010 0.000 2.084 156 M HA 0.613 5.135 4.480 0.070 0.000 0.351 156 M C 0.614 176.922 176.300 0.014 0.000 1.240 156 M CA -0.001 55.312 55.300 0.021 0.000 1.083 156 M CB 0.298 32.914 32.600 0.026 0.000 1.593 156 M HN 1.475 nan 8.290 nan 0.000 0.463 157 A N 3.946 126.780 122.820 0.023 0.000 2.282 157 A HA 0.349 4.711 4.320 0.070 0.000 0.319 157 A C 0.438 178.041 177.584 0.030 0.000 1.121 157 A CA -0.708 51.336 52.037 0.011 0.000 0.836 157 A CB 0.556 19.570 19.000 0.022 0.000 1.146 157 A HN 0.904 nan 8.150 nan 0.000 0.494 158 D N 0.086 120.468 120.400 -0.031 0.000 2.117 158 D HA -0.046 4.636 4.640 0.070 0.000 0.197 158 D C 0.173 176.529 176.300 0.093 0.000 0.987 158 D CA 1.736 55.694 54.000 -0.071 0.000 0.829 158 D CB 0.024 40.509 40.800 -0.524 0.000 0.961 158 D HN 0.489 nan 8.370 nan 0.000 0.460 159 I N 1.465 122.099 120.570 0.107 0.000 2.411 159 I HA 0.147 4.359 4.170 0.070 0.000 0.284 159 I C -0.792 175.459 176.117 0.222 0.000 1.012 159 I CA -0.815 60.618 61.300 0.221 0.000 1.119 159 I CB 2.142 40.317 38.000 0.291 0.000 1.261 159 I HN -0.178 nan 8.210 nan 0.000 0.448 160 L N 8.420 129.763 121.223 0.200 0.000 2.276 160 L HA 0.465 4.847 4.340 0.070 0.000 0.286 160 L C -0.458 176.529 176.870 0.194 0.000 1.061 160 L CA -0.186 54.764 54.840 0.183 0.000 0.807 160 L CB 1.408 43.566 42.059 0.165 0.000 1.177 160 L HN 0.269 nan 8.230 nan 0.000 0.429 161 V N 6.294 126.305 119.914 0.162 0.000 2.383 161 V HA 0.502 4.664 4.120 0.070 0.000 0.275 161 V C -0.261 175.844 176.094 0.019 0.000 1.036 161 V CA -0.471 61.891 62.300 0.103 0.000 0.889 161 V CB 1.482 33.334 31.823 0.048 0.000 0.985 161 V HN 0.546 nan 8.190 nan 0.000 0.459 162 V N 5.518 125.435 119.914 0.006 0.000 2.656 162 V HA 0.542 4.704 4.120 0.070 0.000 0.307 162 V C -0.825 175.145 176.094 -0.207 0.000 1.051 162 V CA -0.680 61.589 62.300 -0.052 0.000 0.893 162 V CB 2.007 33.773 31.823 -0.095 0.000 0.999 162 V HN 0.647 nan 8.190 nan 0.000 0.426 163 F N 2.871 122.827 119.950 0.009 0.000 2.427 163 F HA 0.845 5.412 4.527 0.067 0.000 0.346 163 F C 0.488 176.307 175.800 0.031 0.000 1.120 163 F CA -0.175 57.837 58.000 0.021 0.000 1.033 163 F CB 1.841 40.817 39.000 -0.040 0.000 1.126 163 F HN 0.664 nan 8.300 nan 0.000 0.462 164 A N 3.926 126.865 122.820 0.199 0.000 2.609 164 A HA 0.918 5.280 4.320 0.070 0.000 0.291 164 A C -1.196 176.532 177.584 0.239 0.000 1.096 164 A CA -1.117 51.007 52.037 0.144 0.000 0.684 164 A CB 1.924 20.892 19.000 -0.052 0.000 1.282 164 A HN 0.819 nan 8.150 nan 0.000 0.412 165 R N 0.305 120.960 120.500 0.258 0.000 2.854 165 R HA 0.823 5.205 4.340 0.070 0.000 0.271 165 R C 0.651 177.168 176.300 0.361 0.000 0.994 165 R CA -0.191 56.096 56.100 0.313 0.000 0.945 165 R CB 0.961 31.381 30.300 0.200 0.000 1.194 165 R HN 2.412 nan 8.270 nan 0.000 0.476 166 G N 0.969 109.998 108.800 0.382 0.000 2.614 166 G HA2 -0.274 3.727 3.960 0.070 0.000 0.303 166 G HA3 -0.274 3.727 3.960 0.070 0.000 0.303 166 G C -0.075 175.022 174.900 0.328 0.000 1.270 166 G CA 0.121 45.401 45.100 0.299 0.000 0.988 166 G HN 1.080 nan 8.290 nan 0.000 0.551 167 A N 1.133 124.066 122.820 0.187 0.000 2.450 167 A HA 0.581 4.943 4.320 0.070 0.000 0.255 167 A C 0.775 178.448 177.584 0.149 0.000 1.096 167 A CA 1.011 53.102 52.037 0.089 0.000 0.778 167 A CB -0.118 18.898 19.000 0.026 0.000 1.031 167 A HN 1.869 nan 8.150 nan 0.000 0.494 168 H N 1.632 120.720 119.070 0.030 0.000 2.904 168 H HA 0.371 4.969 4.556 0.070 0.000 0.242 168 H C 0.651 175.999 175.328 0.034 0.000 1.193 168 H CA 0.265 56.335 56.048 0.037 0.000 0.946 168 H CB -0.357 29.432 29.762 0.044 0.000 2.135 168 H HN 1.562 nan 8.280 nan 0.000 0.652 169 G N 1.612 110.337 108.800 -0.125 0.000 2.159 169 G HA2 -0.260 3.742 3.960 0.070 0.000 0.227 169 G HA3 -0.260 3.742 3.960 0.070 0.000 0.227 169 G C -0.411 174.455 174.900 -0.056 0.000 0.986 169 G CA 0.278 45.345 45.100 -0.055 0.000 0.651 169 G HN 0.769 nan 8.290 nan 0.000 0.523 170 D N -1.027 119.294 120.400 -0.131 0.000 2.687 170 D HA 0.548 5.230 4.640 0.070 0.000 0.264 170 D C -0.114 176.116 176.300 -0.117 0.000 1.091 170 D CA -0.820 53.181 54.000 0.001 0.000 1.123 170 D CB 0.146 41.150 40.800 0.340 0.000 1.407 170 D HN -0.147 nan 8.370 nan 0.000 0.591 171 D N -1.602 118.707 120.400 -0.152 0.000 2.413 171 D HA 0.100 4.782 4.640 0.070 0.000 0.237 171 D C -0.506 175.343 176.300 -0.752 0.000 1.171 171 D CA 0.180 53.922 54.000 -0.430 0.000 0.839 171 D CB -0.108 40.432 40.800 -0.433 0.000 0.950 171 D HN 0.266 nan 8.370 nan 0.000 0.499 172 H N -0.200 118.717 119.070 -0.254 0.000 2.439 172 H HA 0.413 5.012 4.556 0.071 0.000 0.228 172 H C -0.167 174.886 175.328 -0.458 0.000 1.423 172 H CA -0.690 55.108 56.048 -0.417 0.000 1.386 172 H CB 0.146 29.436 29.762 -0.786 0.000 1.641 172 H HN 0.015 nan 8.280 nan 0.000 0.508 173 A N 1.687 124.374 122.820 -0.221 0.000 2.498 173 A HA 0.274 4.636 4.320 0.070 0.000 0.239 173 A C 0.032 177.620 177.584 0.007 0.000 1.068 173 A CA 0.118 52.091 52.037 -0.106 0.000 0.766 173 A CB 0.014 18.995 19.000 -0.031 0.000 1.003 173 A HN 0.444 nan 8.150 nan 0.000 0.497 174 F N 0.249 120.347 119.950 0.248 0.000 2.375 174 F HA 0.288 4.856 4.527 0.069 0.000 0.313 174 F C 1.117 176.984 175.800 0.111 0.000 1.176 174 F CA -0.087 58.018 58.000 0.176 0.000 1.142 174 F CB 1.103 40.214 39.000 0.185 0.000 1.275 174 F HN 0.714 nan 8.300 nan 0.000 0.544 175 D N -0.406 120.184 120.400 0.317 0.000 2.599 175 D HA 0.341 5.023 4.640 0.070 0.000 0.249 175 D C 0.455 176.821 176.300 0.110 0.000 1.313 175 D CA 0.124 54.225 54.000 0.168 0.000 0.815 175 D CB 0.147 41.027 40.800 0.132 0.000 1.077 175 D HN 0.778 nan 8.370 nan 0.000 0.492 176 G N 1.023 109.891 108.800 0.114 0.000 2.741 176 G HA2 -0.271 3.731 3.960 0.070 0.000 0.222 176 G HA3 -0.271 3.731 3.960 0.070 0.000 0.222 176 G C -0.434 174.475 174.900 0.015 0.000 1.364 176 G CA -0.476 44.661 45.100 0.061 0.000 0.866 176 G HN 0.489 nan 8.290 nan 0.000 0.555 177 K N 0.834 121.229 120.400 -0.008 0.000 2.448 177 K HA 0.470 4.832 4.320 0.070 0.000 0.278 177 K C 1.151 177.724 176.600 -0.046 0.000 1.009 177 K CA 1.318 57.577 56.287 -0.048 0.000 0.995 177 K CB -0.189 32.284 32.500 -0.045 0.000 0.917 177 K HN 2.534 nan 8.250 nan 0.000 0.481 178 G N 2.254 111.006 108.800 -0.080 0.000 2.725 178 G HA2 0.040 4.042 3.960 0.070 0.000 0.220 178 G HA3 0.040 4.042 3.960 0.070 0.000 0.220 178 G C 0.477 175.356 174.900 -0.035 0.000 1.357 178 G CA -0.394 44.669 45.100 -0.061 0.000 0.866 178 G HN 1.342 nan 8.290 nan 0.000 0.548 179 G N -0.706 108.086 108.800 -0.013 0.000 2.596 179 G HA2 -0.154 3.848 3.960 0.070 0.000 0.304 179 G HA3 -0.154 3.848 3.960 0.070 0.000 0.304 179 G C 0.737 175.647 174.900 0.016 0.000 1.189 179 G CA 0.794 45.901 45.100 0.012 0.000 0.986 179 G HN 1.808 nan 8.290 nan 0.000 0.548 180 I N 2.415 123.022 120.570 0.062 0.000 2.587 180 I HA 0.137 4.349 4.170 0.070 0.000 0.284 180 I C 1.670 177.809 176.117 0.037 0.000 1.134 180 I CA 0.033 61.397 61.300 0.108 0.000 1.410 180 I CB 0.632 38.781 38.000 0.248 0.000 1.392 180 I HN 0.402 nan 8.210 nan 0.000 0.545 181 L N 6.400 127.629 121.223 0.011 0.000 2.357 181 L HA 0.413 4.795 4.340 0.070 0.000 0.211 181 L C 0.811 177.705 176.870 0.041 0.000 1.075 181 L CA 0.209 55.032 54.840 -0.028 0.000 0.830 181 L CB -0.137 41.891 42.059 -0.052 0.000 0.996 181 L HN 0.772 nan 8.230 nan 0.000 0.467 182 A N -0.786 122.085 122.820 0.086 0.000 2.567 182 A HA 0.607 4.968 4.320 0.070 0.000 0.291 182 A C -1.664 176.026 177.584 0.177 0.000 1.048 182 A CA -0.535 51.512 52.037 0.016 0.000 0.661 182 A CB 0.918 19.702 19.000 -0.360 0.000 1.288 182 A HN 0.410 nan 8.150 nan 0.000 0.424 183 H N -1.276 117.745 119.070 -0.082 0.000 3.017 183 H HA 0.934 5.532 4.556 0.071 0.000 0.346 183 H C -0.808 174.217 175.328 -0.504 0.000 1.286 183 H CA -0.430 55.460 56.048 -0.262 0.000 1.120 183 H CB 1.554 31.120 29.762 -0.326 0.000 1.860 183 H HN 1.808 nan 8.280 nan 0.000 0.542 184 A N 1.272 123.664 122.820 -0.713 0.000 2.572 184 A HA 0.615 4.977 4.320 0.070 0.000 0.295 184 A C -1.930 175.205 177.584 -0.748 0.000 1.072 184 A CA -0.842 50.755 52.037 -0.734 0.000 0.691 184 A CB 1.122 19.926 19.000 -0.326 0.000 1.291 184 A HN 0.436 nan 8.150 nan 0.000 0.404 185 F N 0.930 120.709 119.950 -0.285 0.000 2.422 185 F HA 0.580 5.148 4.527 0.069 0.000 0.333 185 F C 1.323 177.039 175.800 -0.140 0.000 1.095 185 F CA 0.074 57.949 58.000 -0.207 0.000 1.038 185 F CB 1.691 40.588 39.000 -0.172 0.000 1.156 185 F HN 0.780 nan 8.300 nan 0.000 0.483 186 G N 1.785 110.596 108.800 0.018 0.000 2.667 186 G HA2 0.343 4.345 3.960 0.070 0.000 0.250 186 G HA3 0.343 4.345 3.960 0.070 0.000 0.250 186 G C -2.744 172.059 174.900 -0.163 0.000 1.212 186 G CA -1.256 43.798 45.100 -0.076 0.000 0.874 186 G HN 0.331 nan 8.290 nan 0.000 0.561 187 P HA 0.345 nan 4.420 nan 0.000 0.265 187 P C 0.528 177.423 177.300 -0.675 0.000 1.187 187 P CA 1.029 63.522 63.100 -1.013 0.000 0.766 187 P CB 0.977 31.842 31.700 -1.391 0.000 0.820 188 G N 0.719 109.122 108.800 -0.663 0.000 2.320 188 G HA2 0.353 4.355 3.960 0.070 0.000 0.297 188 G HA3 0.353 4.355 3.960 0.070 0.000 0.297 188 G C -0.722 174.151 174.900 -0.044 0.000 1.344 188 G CA -0.330 44.610 45.100 -0.267 0.000 0.851 188 G HN 0.544 nan 8.290 nan 0.000 0.567 189 S N -0.515 115.183 115.700 -0.002 0.000 2.608 189 S HA 0.675 5.187 4.470 0.070 0.000 0.261 189 S C 1.616 176.233 174.600 0.028 0.000 1.314 189 S CA 1.041 59.273 58.200 0.053 0.000 0.992 189 S CB 0.958 64.174 63.200 0.027 0.000 0.935 189 S HN 2.844 nan 8.310 nan 0.000 0.564 190 G N 1.583 110.407 108.800 0.040 0.000 2.602 190 G HA2 -0.363 3.639 3.960 0.070 0.000 0.310 190 G HA3 -0.363 3.639 3.960 0.070 0.000 0.310 190 G C 0.637 175.539 174.900 0.004 0.000 1.183 190 G CA 0.887 45.992 45.100 0.008 0.000 0.979 190 G HN 1.747 nan 8.290 nan 0.000 0.545 191 I N 1.581 122.097 120.570 -0.090 0.000 3.111 191 I HA 0.463 4.675 4.170 0.070 0.000 0.272 191 I C 1.745 177.777 176.117 -0.142 0.000 1.268 191 I CA 0.723 61.921 61.300 -0.169 0.000 1.467 191 I CB -1.006 36.732 38.000 -0.437 0.000 1.087 191 I HN 0.908 nan 8.210 nan 0.000 0.467 192 G N 0.901 109.658 108.800 -0.071 0.000 2.287 192 G HA2 0.316 4.318 3.960 0.070 0.000 0.235 192 G HA3 0.316 4.318 3.960 0.070 0.000 0.235 192 G C 1.125 176.155 174.900 0.218 0.000 1.258 192 G CA 0.226 45.341 45.100 0.025 0.000 0.884 192 G HN 1.023 nan 8.290 nan 0.000 0.518 193 G N 2.073 111.030 108.800 0.262 0.000 2.267 193 G HA2 -0.277 3.725 3.960 0.070 0.000 0.257 193 G HA3 -0.277 3.725 3.960 0.070 0.000 0.257 193 G C 0.316 175.385 174.900 0.282 0.000 0.998 193 G CA 0.502 45.863 45.100 0.435 0.000 0.620 193 G HN 0.828 nan 8.290 nan 0.000 0.529 194 D N 1.194 121.739 120.400 0.242 0.000 2.372 194 D HA 0.587 5.268 4.640 0.070 0.000 0.243 194 D C 0.500 176.774 176.300 -0.045 0.000 1.121 194 D CA 1.092 55.191 54.000 0.165 0.000 0.898 194 D CB 1.333 42.259 40.800 0.211 0.000 1.202 194 D HN 0.900 nan 8.370 nan 0.000 0.428 195 A N 2.403 125.184 122.820 -0.065 0.000 2.335 195 A HA 0.471 4.833 4.320 0.070 0.000 0.304 195 A C -1.010 176.455 177.584 -0.199 0.000 1.118 195 A CA -0.645 51.220 52.037 -0.286 0.000 0.757 195 A CB 0.607 19.502 19.000 -0.176 0.000 1.188 195 A HN 0.666 nan 8.150 nan 0.000 0.460 196 H N 1.012 119.732 119.070 -0.583 0.000 2.489 196 H HA 0.548 5.146 4.556 0.069 0.000 0.343 196 H C -1.536 173.501 175.328 -0.486 0.000 1.086 196 H CA -0.472 55.361 56.048 -0.358 0.000 1.198 196 H CB 1.793 31.441 29.762 -0.191 0.000 1.490 196 H HN 0.592 nan 8.280 nan 0.000 0.504 197 F N 1.127 120.962 119.950 -0.191 0.000 2.482 197 F HA 0.092 4.659 4.527 0.067 0.000 0.331 197 F C 0.332 175.991 175.800 -0.235 0.000 1.115 197 F CA -0.988 56.794 58.000 -0.363 0.000 0.955 197 F CB 1.362 39.713 39.000 -1.081 0.000 1.136 197 F HN 0.515 nan 8.300 nan 0.000 0.452 198 D N 2.628 122.819 120.400 -0.348 0.000 2.346 198 D HA -0.017 4.664 4.640 0.070 0.000 0.260 198 D C 1.050 177.465 176.300 0.192 0.000 1.252 198 D CA 0.326 53.917 54.000 -0.682 0.000 0.895 198 D CB 0.996 41.185 40.800 -1.017 0.000 1.097 198 D HN 0.577 nan 8.370 nan 0.000 0.489 199 E N 2.468 122.810 120.200 0.237 0.000 2.338 199 E HA -0.139 4.253 4.350 0.070 0.000 0.197 199 E C 0.645 177.357 176.600 0.187 0.000 1.007 199 E CA 0.888 57.495 56.400 0.344 0.000 0.849 199 E CB 0.150 30.008 29.700 0.263 0.000 0.774 199 E HN 0.425 nan 8.360 nan 0.000 0.506 200 D N 0.552 121.000 120.400 0.081 0.000 2.363 200 D HA -0.054 4.628 4.640 0.070 0.000 0.220 200 D C 0.003 176.263 176.300 -0.066 0.000 0.994 200 D CA 0.435 54.450 54.000 0.024 0.000 0.890 200 D CB 0.067 40.884 40.800 0.027 0.000 0.906 200 D HN 0.222 nan 8.370 nan 0.000 0.530 201 E N -0.037 120.056 120.200 -0.178 0.000 2.345 201 E HA 0.148 4.540 4.350 0.070 0.000 0.259 201 E C -0.369 175.960 176.600 -0.453 0.000 1.117 201 E CA -0.598 55.522 56.400 -0.468 0.000 0.913 201 E CB 0.718 29.811 29.700 -1.011 0.000 1.057 201 E HN -0.048 nan 8.360 nan 0.000 0.432 202 F N 1.584 121.177 119.950 -0.596 0.000 2.308 202 F HA 0.278 4.849 4.527 0.073 0.000 0.370 202 F C -0.975 174.543 175.800 -0.470 0.000 1.100 202 F CA -1.168 56.593 58.000 -0.399 0.000 1.108 202 F CB 0.301 39.173 39.000 -0.213 0.000 1.293 202 F HN 0.308 nan 8.300 nan 0.000 0.478 203 W N 5.038 125.998 121.300 -0.567 0.000 2.238 203 W HA 0.467 5.169 4.660 0.071 0.000 0.321 203 W C 0.399 176.534 176.519 -0.641 0.000 1.293 203 W CA -0.150 56.924 57.345 -0.452 0.000 1.204 203 W CB 1.190 30.481 29.460 -0.282 0.000 1.167 203 W HN 0.602 nan 8.180 nan 0.000 0.553 204 T N -2.192 112.239 114.554 -0.204 0.000 2.812 204 T HA 0.357 4.749 4.350 0.070 0.000 0.294 204 T C 0.639 175.247 174.700 -0.153 0.000 1.159 204 T CA -0.308 61.592 62.100 -0.333 0.000 1.008 204 T CB 1.393 69.824 68.868 -0.728 0.000 1.289 204 T HN 0.411 nan 8.240 nan 0.000 0.514 205 T N -1.554 112.916 114.554 -0.139 0.000 3.107 205 T HA 0.216 4.608 4.350 0.070 0.000 0.249 205 T C 0.854 175.628 174.700 0.123 0.000 1.096 205 T CA 0.486 62.617 62.100 0.051 0.000 1.012 205 T CB -0.783 68.165 68.868 0.133 0.000 0.977 205 T HN 0.937 nan 8.240 nan 0.000 0.527 206 H N -0.374 118.759 119.070 0.105 0.000 3.766 206 H HA 0.520 5.117 4.556 0.069 0.000 0.346 206 H C 1.096 176.348 175.328 -0.126 0.000 1.689 206 H CA -0.034 56.043 56.048 0.049 0.000 1.205 206 H CB 0.617 30.383 29.762 0.005 0.000 1.575 206 H HN 0.117 nan 8.280 nan 0.000 0.704 207 S N -0.417 115.159 115.700 -0.207 0.000 2.527 207 S HA 0.154 4.666 4.470 0.070 0.000 0.222 207 S C 1.192 175.676 174.600 -0.193 0.000 0.985 207 S CA 0.101 57.843 58.200 -0.763 0.000 0.921 207 S CB -0.634 62.026 63.200 -0.900 0.000 0.772 207 S HN 0.798 nan 8.310 nan 0.000 0.529 208 G N 0.440 109.324 108.800 0.141 0.000 2.569 208 G HA2 0.483 4.484 3.960 0.070 0.000 0.249 208 G HA3 0.483 4.484 3.960 0.070 0.000 0.249 208 G C 0.866 175.778 174.900 0.018 0.000 1.216 208 G CA -0.140 45.045 45.100 0.142 0.000 0.845 208 G HN 1.014 nan 8.290 nan 0.000 0.568 209 G N -0.022 108.828 108.800 0.084 0.000 2.614 209 G HA2 -0.164 3.838 3.960 0.070 0.000 0.303 209 G HA3 -0.164 3.838 3.960 0.070 0.000 0.303 209 G C 0.254 175.096 174.900 -0.097 0.000 1.270 209 G CA 0.735 45.858 45.100 0.039 0.000 0.988 209 G HN 1.398 nan 8.290 nan 0.000 0.551 210 T N 1.659 116.046 114.554 -0.279 0.000 2.792 210 T HA 0.474 4.865 4.350 0.070 0.000 0.280 210 T C 0.163 174.819 174.700 -0.073 0.000 0.990 210 T CA -0.443 61.428 62.100 -0.382 0.000 0.960 210 T CB 1.387 69.726 68.868 -0.881 0.000 0.939 210 T HN 0.708 nan 8.240 nan 0.000 0.439 211 N N 3.185 122.010 118.700 0.207 0.000 2.452 211 N HA 0.025 4.807 4.740 0.070 0.000 0.266 211 N C 0.934 176.664 175.510 0.367 0.000 1.175 211 N CA -0.323 52.918 53.050 0.318 0.000 0.945 211 N CB 0.871 39.660 38.487 0.502 0.000 1.063 211 N HN 0.452 nan 8.380 nan 0.000 0.472 212 L N 6.691 128.107 121.223 0.322 0.000 2.017 212 L HA -0.074 4.307 4.340 0.070 0.000 0.208 212 L C 1.948 178.848 176.870 0.049 0.000 1.073 212 L CA 1.675 56.615 54.840 0.168 0.000 0.745 212 L CB -1.001 41.047 42.059 -0.019 0.000 0.894 212 L HN 0.690 nan 8.230 nan 0.000 0.432 213 F N -0.304 119.619 119.950 -0.045 0.000 2.065 213 F HA -0.287 4.267 4.527 0.044 0.000 0.298 213 F C 2.052 177.760 175.800 -0.152 0.000 1.112 213 F CA 2.123 60.042 58.000 -0.134 0.000 1.212 213 F CB -0.324 38.590 39.000 -0.144 0.000 0.975 213 F HN 0.068 nan 8.300 nan 0.000 0.476 214 L N -0.237 120.813 121.223 -0.288 0.000 2.046 214 L HA -0.218 4.164 4.340 0.070 0.000 0.208 214 L C 2.399 179.160 176.870 -0.182 0.000 1.077 214 L CA 1.807 56.380 54.840 -0.446 0.000 0.747 214 L CB -1.165 40.854 42.059 -0.066 0.000 0.896 214 L HN 0.209 nan 8.230 nan 0.000 0.432 215 T N -0.112 114.496 114.554 0.091 0.000 2.746 215 T HA -0.156 4.235 4.350 0.070 0.000 0.267 215 T C 2.001 176.788 174.700 0.145 0.000 1.039 215 T CA 1.303 63.522 62.100 0.198 0.000 1.142 215 T CB -0.234 68.873 68.868 0.398 0.000 0.866 215 T HN 0.442 nan 8.240 nan 0.000 0.444 216 A N 0.975 123.819 122.820 0.040 0.000 1.930 216 A HA -0.010 4.352 4.320 0.070 0.000 0.217 216 A C 2.572 180.047 177.584 -0.182 0.000 1.175 216 A CA 1.074 53.099 52.037 -0.021 0.000 0.627 216 A CB -0.956 17.912 19.000 -0.220 0.000 0.815 216 A HN 0.349 nan 8.150 nan 0.000 0.443 217 V N -0.422 119.283 119.914 -0.349 0.000 2.287 217 V HA -0.334 3.828 4.120 0.070 0.000 0.248 217 V C 2.454 178.634 176.094 0.145 0.000 1.053 217 V CA 2.579 64.736 62.300 -0.239 0.000 1.027 217 V CB -1.027 30.397 31.823 -0.665 0.000 0.646 217 V HN 0.879 nan 8.190 nan 0.000 0.447 218 H N 0.028 119.076 119.070 -0.038 0.000 2.321 218 H HA -0.153 4.444 4.556 0.068 0.000 0.300 218 H C 2.363 177.590 175.328 -0.169 0.000 1.087 218 H CA 1.926 57.960 56.048 -0.023 0.000 1.319 218 H CB 0.148 29.913 29.762 0.004 0.000 1.379 218 H HN 0.323 nan 8.280 nan 0.000 0.501 219 E N 0.543 120.778 120.200 0.059 0.000 2.077 219 E HA -0.141 4.251 4.350 0.070 0.000 0.193 219 E C 2.508 179.003 176.600 -0.175 0.000 0.989 219 E CA 1.146 57.514 56.400 -0.054 0.000 0.800 219 E CB -0.245 29.341 29.700 -0.190 0.000 0.746 219 E HN 0.627 nan 8.360 nan 0.000 0.452 220 I N 0.830 121.265 120.570 -0.224 0.000 2.361 220 I HA -0.180 4.032 4.170 0.070 0.000 0.251 220 I C 2.427 178.241 176.117 -0.504 0.000 1.133 220 I CA 1.106 62.189 61.300 -0.361 0.000 1.413 220 I CB -0.549 37.101 38.000 -0.585 0.000 1.073 220 I HN 0.109 nan 8.210 nan 0.000 0.424 221 G N 0.457 108.905 108.800 -0.587 0.000 2.491 221 G HA2 -0.288 3.714 3.960 0.070 0.000 0.218 221 G HA3 -0.288 3.714 3.960 0.070 0.000 0.218 221 G C 1.505 176.094 174.900 -0.519 0.000 1.180 221 G CA 0.936 45.507 45.100 -0.881 0.000 0.774 221 G HN 0.353 nan 8.290 nan 0.000 0.562 222 H N 0.824 119.687 119.070 -0.346 0.000 2.319 222 H HA -0.025 4.575 4.556 0.073 0.000 0.299 222 H C 3.044 178.261 175.328 -0.185 0.000 1.092 222 H CA 1.432 57.316 56.048 -0.273 0.000 1.302 222 H CB -0.653 28.945 29.762 -0.273 0.000 1.373 222 H HN 0.292 nan 8.280 nan 0.000 0.497 223 S N 0.471 116.162 115.700 -0.015 0.000 2.419 223 S HA -0.067 4.444 4.470 0.070 0.000 0.235 223 S C 2.187 176.936 174.600 0.249 0.000 1.019 223 S CA 0.673 58.939 58.200 0.110 0.000 0.982 223 S CB -0.122 63.154 63.200 0.126 0.000 0.789 223 S HN 0.297 nan 8.310 nan 0.000 0.490 224 L N -0.180 121.100 121.223 0.095 0.000 2.567 224 L HA 0.277 4.659 4.340 0.070 0.000 0.225 224 L C 1.663 178.622 176.870 0.149 0.000 1.119 224 L CA 0.468 55.443 54.840 0.225 0.000 0.871 224 L CB -0.067 41.997 42.059 0.007 0.000 1.036 224 L HN 0.494 nan 8.230 nan 0.000 0.459 225 G N 0.084 108.875 108.800 -0.016 0.000 2.192 225 G HA2 -0.181 3.821 3.960 0.070 0.000 0.193 225 G HA3 -0.181 3.821 3.960 0.070 0.000 0.193 225 G C 0.079 174.933 174.900 -0.076 0.000 0.999 225 G CA -0.617 44.443 45.100 -0.067 0.000 0.659 225 G HN 0.102 nan 8.290 nan 0.000 0.503 226 L N 1.201 122.361 121.223 -0.105 0.000 2.397 226 L HA 0.597 4.979 4.340 0.070 0.000 0.271 226 L C 1.454 178.301 176.870 -0.039 0.000 1.148 226 L CA 0.124 54.898 54.840 -0.110 0.000 0.825 226 L CB 0.976 42.906 42.059 -0.214 0.000 1.117 226 L HN 0.224 nan 8.230 nan 0.000 0.456 227 G N 0.435 109.210 108.800 -0.041 0.000 2.583 227 G HA2 0.328 4.330 3.960 0.070 0.000 0.280 227 G HA3 0.328 4.330 3.960 0.070 0.000 0.280 227 G C -0.712 174.187 174.900 -0.002 0.000 1.376 227 G CA -0.560 44.511 45.100 -0.049 0.000 1.043 227 G HN 0.641 nan 8.290 nan 0.000 0.538 228 H N -1.108 118.016 119.070 0.090 0.000 2.615 228 H HA 0.418 5.014 4.556 0.068 0.000 0.363 228 H C 0.215 175.585 175.328 0.070 0.000 1.148 228 H CA 0.038 56.132 56.048 0.077 0.000 1.401 228 H CB 1.372 31.180 29.762 0.076 0.000 1.461 228 H HN 0.387 nan 8.280 nan 0.000 0.588 229 S N 0.326 116.181 115.700 0.258 0.000 2.565 229 S HA 0.103 4.614 4.470 0.070 0.000 0.290 229 S C 1.031 175.799 174.600 0.281 0.000 1.150 229 S CA -0.479 57.855 58.200 0.223 0.000 1.058 229 S CB 0.907 64.239 63.200 0.218 0.000 1.032 229 S HN 0.746 nan 8.310 nan 0.000 0.510 230 S N 1.956 117.802 115.700 0.243 0.000 2.558 230 S HA 0.076 4.588 4.470 0.070 0.000 0.217 230 S C 0.266 175.071 174.600 0.343 0.000 0.975 230 S CA -0.098 58.279 58.200 0.296 0.000 0.912 230 S CB -0.232 63.071 63.200 0.171 0.000 0.776 230 S HN 0.728 nan 8.310 nan 0.000 0.526 231 D N 3.469 124.012 120.400 0.239 0.000 2.325 231 D HA 0.232 4.914 4.640 0.070 0.000 0.251 231 D C -1.456 174.743 176.300 -0.169 0.000 1.196 231 D CA -2.292 51.736 54.000 0.046 0.000 0.866 231 D CB 1.618 42.443 40.800 0.041 0.000 1.101 231 D HN 0.057 nan 8.370 nan 0.000 0.476 232 P HA -0.133 nan 4.420 nan 0.000 0.223 232 P C 0.613 177.606 177.300 -0.512 0.000 1.144 232 P CA 0.931 63.325 63.100 -1.176 0.000 0.783 232 P CB 0.377 31.582 31.700 -0.825 0.000 0.771 233 K N -0.505 119.743 120.400 -0.253 0.000 2.365 233 K HA 0.178 4.539 4.320 0.070 0.000 0.197 233 K C 1.177 177.744 176.600 -0.054 0.000 1.042 233 K CA 0.029 56.236 56.287 -0.134 0.000 0.987 233 K CB 0.000 32.438 32.500 -0.103 0.000 0.779 233 K HN 0.078 nan 8.250 nan 0.000 0.484 234 A N 0.980 123.806 122.820 0.009 0.000 2.354 234 A HA 0.101 4.463 4.320 0.070 0.000 0.269 234 A C 1.205 178.904 177.584 0.190 0.000 1.109 234 A CA -0.347 51.752 52.037 0.104 0.000 0.800 234 A CB 0.997 20.088 19.000 0.153 0.000 1.045 234 A HN 0.021 nan 8.150 nan 0.000 0.489 235 V N 2.573 122.613 119.914 0.210 0.000 2.594 235 V HA -0.145 4.016 4.120 0.070 0.000 0.253 235 V C 1.621 177.942 176.094 0.379 0.000 1.069 235 V CA 1.840 64.318 62.300 0.296 0.000 1.082 235 V CB -0.433 31.594 31.823 0.339 0.000 0.680 235 V HN 0.792 nan 8.190 nan 0.000 0.469 236 M N -0.799 118.972 119.600 0.284 0.000 2.618 236 M HA 0.157 4.678 4.480 0.070 0.000 0.240 236 M C 0.561 177.067 176.300 0.343 0.000 1.123 236 M CA -0.421 54.991 55.300 0.187 0.000 1.060 236 M CB -1.295 31.346 32.600 0.069 0.000 1.535 236 M HN 0.334 nan 8.290 nan 0.000 0.507 237 F N 2.911 122.972 119.950 0.184 0.000 2.572 237 F HA 0.121 4.689 4.527 0.067 0.000 0.370 237 F C -1.427 174.396 175.800 0.040 0.000 1.103 237 F CA -1.664 56.391 58.000 0.092 0.000 1.286 237 F CB 0.571 39.602 39.000 0.052 0.000 1.105 237 F HN -0.007 nan 8.300 nan 0.000 0.583 238 P HA -0.054 nan 4.420 nan 0.000 0.228 238 P C -0.475 176.551 177.300 -0.457 0.000 1.151 238 P CA 1.194 63.826 63.100 -0.781 0.000 0.770 238 P CB 0.009 31.198 31.700 -0.852 0.000 0.786 239 T N -0.249 114.100 114.554 -0.341 0.000 2.771 239 T HA 0.222 4.614 4.350 0.070 0.000 0.281 239 T C -0.695 174.077 174.700 0.121 0.000 0.982 239 T CA -0.434 61.654 62.100 -0.019 0.000 0.978 239 T CB 0.419 69.378 68.868 0.152 0.000 0.930 239 T HN -0.078 nan 8.240 nan 0.000 0.447 240 Y N 3.398 123.688 120.300 -0.016 0.000 2.442 240 Y HA 0.419 5.009 4.550 0.067 0.000 0.330 240 Y C 0.261 176.201 175.900 0.067 0.000 1.129 240 Y CA 0.059 58.164 58.100 0.009 0.000 1.365 240 Y CB 0.429 38.880 38.460 -0.015 0.000 1.233 240 Y HN 0.496 nan 8.280 nan 0.000 0.529 241 K N 6.317 126.295 120.400 -0.703 0.000 2.535 241 K HA 0.156 4.518 4.320 0.070 0.000 0.251 241 K C -1.946 174.260 176.600 -0.657 0.000 0.942 241 K CA -0.893 55.075 56.287 -0.531 0.000 0.798 241 K CB 1.064 33.463 32.500 -0.168 0.000 1.267 241 K HN 0.716 nan 8.250 nan 0.000 0.434 242 Y N 4.148 124.133 120.300 -0.526 0.000 2.620 242 Y HA 0.224 4.817 4.550 0.072 0.000 0.330 242 Y C -0.451 175.396 175.900 -0.088 0.000 1.186 242 Y CA 0.388 58.352 58.100 -0.227 0.000 1.467 242 Y CB 0.571 39.025 38.460 -0.010 0.000 1.262 242 Y HN 0.257 nan 8.280 nan 0.000 0.550 243 V N 3.227 122.641 119.914 -0.833 0.000 2.962 243 V HA 0.352 4.514 4.120 0.070 0.000 0.313 243 V C -0.428 175.131 176.094 -0.892 0.000 1.099 243 V CA -1.364 60.593 62.300 -0.572 0.000 0.971 243 V CB 1.826 33.540 31.823 -0.181 0.000 1.028 243 V HN 0.748 nan 8.190 nan 0.000 0.430 244 D N 2.027 122.221 120.400 -0.342 0.000 2.502 244 D HA 0.006 4.688 4.640 0.070 0.000 0.249 244 D C 1.328 177.612 176.300 -0.027 0.000 1.188 244 D CA 0.766 54.718 54.000 -0.081 0.000 0.890 244 D CB 0.935 41.771 40.800 0.061 0.000 1.140 244 D HN 0.760 nan 8.370 nan 0.000 0.505 245 I N 1.730 122.322 120.570 0.037 0.000 2.546 245 I HA -0.137 4.075 4.170 0.070 0.000 0.255 245 I C 1.417 177.551 176.117 0.028 0.000 1.163 245 I CA 0.499 61.848 61.300 0.082 0.000 1.457 245 I CB -0.159 37.888 38.000 0.080 0.000 1.092 245 I HN 0.144 nan 8.210 nan 0.000 0.434 246 N N 1.303 120.031 118.700 0.045 0.000 2.396 246 N HA -0.075 4.707 4.740 0.070 0.000 0.180 246 N C 1.310 176.842 175.510 0.037 0.000 1.028 246 N CA 1.827 54.890 53.050 0.022 0.000 0.893 246 N CB -0.097 38.415 38.487 0.042 0.000 0.967 246 N HN 0.655 nan 8.380 nan 0.000 0.440 247 T N -2.788 111.803 114.554 0.061 0.000 3.200 247 T HA 0.182 4.574 4.350 0.070 0.000 0.284 247 T C 0.129 174.860 174.700 0.051 0.000 1.009 247 T CA -0.680 61.444 62.100 0.040 0.000 0.907 247 T CB -0.802 68.075 68.868 0.015 0.000 1.120 247 T HN 0.005 nan 8.240 nan 0.000 0.534 248 F N 3.293 123.235 119.950 -0.013 0.000 2.607 248 F HA 0.452 5.004 4.527 0.042 0.000 0.374 248 F C 0.390 176.182 175.800 -0.013 0.000 1.104 248 F CA -0.213 57.792 58.000 0.008 0.000 1.296 248 F CB 0.409 39.496 39.000 0.144 0.000 1.085 248 F HN 0.062 nan 8.300 nan 0.000 0.584 249 R N 6.133 125.981 120.500 -1.087 0.000 2.651 249 R HA 0.434 4.816 4.340 0.070 0.000 0.278 249 R C -1.189 174.426 176.300 -1.141 0.000 1.010 249 R CA -1.210 54.355 56.100 -0.891 0.000 0.896 249 R CB 1.807 31.864 30.300 -0.404 0.000 1.211 249 R HN 0.650 nan 8.270 nan 0.000 0.456 250 L N 1.960 122.748 121.223 -0.725 0.000 2.483 250 L HA 0.058 4.440 4.340 0.070 0.000 0.276 250 L C 1.026 177.730 176.870 -0.275 0.000 1.213 250 L CA 0.223 54.807 54.840 -0.426 0.000 0.843 250 L CB 0.536 42.424 42.059 -0.284 0.000 1.107 250 L HN 0.749 nan 8.230 nan 0.000 0.487 251 S N 1.805 117.409 115.700 -0.161 0.000 2.614 251 S HA 0.311 4.823 4.470 0.070 0.000 0.265 251 S C 1.105 175.676 174.600 -0.048 0.000 1.303 251 S CA -0.224 57.918 58.200 -0.096 0.000 1.000 251 S CB 1.509 64.679 63.200 -0.050 0.000 0.935 251 S HN 0.693 nan 8.310 nan 0.000 0.551 252 A N 0.743 123.542 122.820 -0.035 0.000 1.940 252 A HA -0.133 4.228 4.320 0.070 0.000 0.219 252 A C 1.794 179.391 177.584 0.021 0.000 1.176 252 A CA 2.161 54.192 52.037 -0.009 0.000 0.631 252 A CB -1.502 17.491 19.000 -0.012 0.000 0.814 252 A HN 1.018 nan 8.150 nan 0.000 0.446 253 D N -0.412 120.004 120.400 0.028 0.000 2.117 253 D HA -0.148 4.534 4.640 0.070 0.000 0.197 253 D C 1.356 177.711 176.300 0.091 0.000 0.987 253 D CA 1.473 55.506 54.000 0.055 0.000 0.829 253 D CB -0.075 40.760 40.800 0.059 0.000 0.961 253 D HN 0.405 nan 8.370 nan 0.000 0.460 254 D N -0.116 120.347 120.400 0.105 0.000 2.117 254 D HA -0.125 4.557 4.640 0.070 0.000 0.197 254 D C 2.277 178.709 176.300 0.220 0.000 0.987 254 D CA 0.707 54.822 54.000 0.190 0.000 0.829 254 D CB -0.167 40.740 40.800 0.178 0.000 0.961 254 D HN 0.387 nan 8.370 nan 0.000 0.460 255 I N 1.324 121.972 120.570 0.130 0.000 2.252 255 I HA -0.250 3.962 4.170 0.070 0.000 0.245 255 I C 2.663 178.856 176.117 0.128 0.000 1.102 255 I CA 1.005 62.383 61.300 0.130 0.000 1.385 255 I CB -0.173 37.862 38.000 0.058 0.000 1.064 255 I HN 0.006 nan 8.210 nan 0.000 0.414 256 R N 1.200 121.755 120.500 0.092 0.000 2.115 256 R HA -0.053 4.328 4.340 0.070 0.000 0.230 256 R C 2.233 178.585 176.300 0.087 0.000 1.111 256 R CA 1.468 57.614 56.100 0.077 0.000 0.976 256 R CB -1.215 29.117 30.300 0.053 0.000 0.870 256 R HN 0.290 nan 8.270 nan 0.000 0.445 257 G N 1.703 110.566 108.800 0.104 0.000 2.433 257 G HA2 -0.268 3.733 3.960 0.070 0.000 0.216 257 G HA3 -0.268 3.733 3.960 0.070 0.000 0.216 257 G C 1.350 176.314 174.900 0.107 0.000 1.186 257 G CA 0.847 46.002 45.100 0.093 0.000 0.779 257 G HN 0.289 nan 8.290 nan 0.000 0.543 258 I N 0.539 121.220 120.570 0.184 0.000 2.394 258 I HA -0.050 4.162 4.170 0.070 0.000 0.251 258 I C 2.666 178.930 176.117 0.245 0.000 1.136 258 I CA 1.119 62.561 61.300 0.237 0.000 1.425 258 I CB -0.093 38.134 38.000 0.379 0.000 1.079 258 I HN 0.227 nan 8.210 nan 0.000 0.425 259 Q N -0.677 119.236 119.800 0.189 0.000 2.472 259 Q HA -0.053 4.328 4.340 0.070 0.000 0.208 259 Q C 2.074 178.126 176.000 0.087 0.000 0.958 259 Q CA 1.030 56.923 55.803 0.150 0.000 0.932 259 Q CB -0.110 28.702 28.738 0.123 0.000 1.007 259 Q HN 0.637 nan 8.270 nan 0.000 0.508 260 S N -0.459 115.277 115.700 0.060 0.000 2.522 260 S HA 0.034 4.545 4.470 0.070 0.000 0.227 260 S C 1.627 176.198 174.600 -0.047 0.000 0.986 260 S CA 0.361 58.567 58.200 0.011 0.000 0.929 260 S CB 0.070 63.275 63.200 0.007 0.000 0.769 260 S HN 0.305 nan 8.310 nan 0.000 0.529 261 L N -1.528 119.651 121.223 -0.073 0.000 2.500 261 L HA 0.442 4.824 4.340 0.070 0.000 0.219 261 L C -0.243 176.311 176.870 -0.528 0.000 1.057 261 L CA 0.117 54.764 54.840 -0.321 0.000 0.854 261 L CB 0.177 42.001 42.059 -0.392 0.000 1.078 261 L HN 0.255 nan 8.230 nan 0.000 0.480 262 Y N -0.411 119.928 120.300 0.065 0.000 2.545 262 Y HA 0.626 5.224 4.550 0.080 0.000 0.348 262 Y C 0.786 176.733 175.900 0.079 0.000 1.002 262 Y CA -0.702 57.451 58.100 0.089 0.000 1.039 262 Y CB 1.366 39.897 38.460 0.117 0.000 1.271 262 Y HN 0.110 nan 8.280 nan 0.000 0.467 263 G N 0.000 108.944 108.800 0.239 0.000 5.446 263 G HA2 0.000 4.002 3.960 0.070 0.000 0.244 263 G HA3 0.000 4.002 3.960 0.070 0.000 0.244 263 G CA 0.000 45.185 45.100 0.142 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925