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 1m63_1_B DATA FIRST_RESID 12 DATA SEQUENCE SHFDADEIKR LGKRFKKLDL DNSGSLSVEE FMSLPELQQN PLVQRVIDIF DATA SEQUENCE DTDGNGEVDF KEFIEGVSQF SVKGDKEQKL RFAFRIYDMD KDGYISNGEL DATA SEQUENCE FQVLKMMVGN NLKDTQLQQI VDKTIINADK DGDGRISFEE FCAVVGGLDI DATA SEQUENCE HKKMVVDV 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.636 174.600 0.061 0.000 1.055 12 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 12 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 13 H N 1.877 120.914 119.070 -0.055 0.000 3.447 13 H HA 0.725 5.280 4.556 -0.001 0.000 0.179 13 H C -0.457 174.854 175.328 -0.028 0.000 1.588 13 H CA -0.571 55.486 56.048 0.015 0.000 1.691 13 H CB 0.740 30.526 29.762 0.040 0.000 1.109 13 H HN 0.514 nan 8.280 nan 0.000 0.929 14 F N -0.833 119.001 119.950 -0.193 0.000 2.589 14 F HA 0.146 4.672 4.527 -0.001 0.000 0.185 14 F C -0.662 175.057 175.800 -0.135 0.000 1.459 14 F CA -0.249 57.649 58.000 -0.170 0.000 1.115 14 F CB 0.886 39.754 39.000 -0.220 0.000 1.969 14 F HN 0.513 nan 8.300 nan 0.000 0.171 15 D N 0.485 120.979 120.400 0.156 0.000 2.896 15 D HA 0.377 5.017 4.640 -0.001 0.000 0.241 15 D C 0.020 176.336 176.300 0.027 0.000 1.188 15 D CA -0.300 53.744 54.000 0.073 0.000 0.879 15 D CB 1.915 42.767 40.800 0.088 0.000 1.553 15 D HN 0.542 nan 8.370 nan 0.000 0.515 16 A N 2.891 125.733 122.820 0.037 0.000 2.076 16 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 16 A C 1.359 178.967 177.584 0.040 0.000 1.160 16 A CA 1.695 53.760 52.037 0.046 0.000 0.653 16 A CB -0.551 18.491 19.000 0.069 0.000 0.801 16 A HN 0.629 nan 8.150 nan 0.000 0.455 17 D N -0.202 120.219 120.400 0.033 0.000 2.104 17 D HA -0.138 4.501 4.640 -0.001 0.000 0.194 17 D C 1.933 178.246 176.300 0.022 0.000 0.994 17 D CA 1.809 55.826 54.000 0.029 0.000 0.830 17 D CB -0.195 40.621 40.800 0.027 0.000 0.959 17 D HN 0.666 nan 8.370 nan 0.000 0.452 18 E N -0.402 119.801 120.200 0.004 0.000 2.170 18 E HA 0.050 4.399 4.350 -0.001 0.000 0.191 18 E C 2.061 178.656 176.600 -0.007 0.000 0.981 18 E CA 0.258 56.646 56.400 -0.020 0.000 0.830 18 E CB 0.122 29.776 29.700 -0.077 0.000 0.775 18 E HN 0.301 nan 8.360 nan 0.000 0.470 19 I N 0.908 121.477 120.570 -0.003 0.000 2.546 19 I HA -0.184 3.986 4.170 -0.001 0.000 0.255 19 I C 2.221 178.427 176.117 0.148 0.000 1.163 19 I CA 0.699 62.031 61.300 0.052 0.000 1.457 19 I CB -0.000 38.013 38.000 0.022 0.000 1.092 19 I HN -0.039 nan 8.210 nan 0.000 0.434 20 K N 1.493 121.953 120.400 0.100 0.000 2.062 20 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 20 K C 2.173 178.828 176.600 0.092 0.000 1.051 20 K CA 1.433 57.774 56.287 0.091 0.000 0.941 20 K CB -0.092 32.444 32.500 0.060 0.000 0.719 20 K HN 0.095 nan 8.250 nan 0.000 0.440 21 R N -0.196 120.352 120.500 0.081 0.000 2.075 21 R HA -0.017 4.322 4.340 -0.001 0.000 0.232 21 R C 2.362 178.739 176.300 0.128 0.000 1.126 21 R CA 1.415 57.563 56.100 0.081 0.000 0.963 21 R CB -0.384 29.951 30.300 0.058 0.000 0.858 21 R HN 0.171 nan 8.270 nan 0.000 0.435 22 L N -0.434 120.886 121.223 0.162 0.000 2.046 22 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 22 L C 2.460 179.541 176.870 0.352 0.000 1.077 22 L CA 1.412 56.411 54.840 0.265 0.000 0.747 22 L CB -0.568 41.630 42.059 0.232 0.000 0.896 22 L HN 0.374 nan 8.230 nan 0.000 0.432 23 G N -0.461 108.534 108.800 0.326 0.000 2.408 23 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 23 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 23 G C 1.656 176.636 174.900 0.133 0.000 1.150 23 G CA 0.503 45.741 45.100 0.231 0.000 0.776 23 G HN 0.300 nan 8.290 nan 0.000 0.542 24 K N 0.061 120.522 120.400 0.101 0.000 2.057 24 K HA 0.006 4.325 4.320 -0.001 0.000 0.206 24 K C 2.684 179.316 176.600 0.053 0.000 1.050 24 K CA 0.829 57.147 56.287 0.052 0.000 0.935 24 K CB -0.115 32.410 32.500 0.043 0.000 0.715 24 K HN 0.146 nan 8.250 nan 0.000 0.439 25 R N -0.315 120.246 120.500 0.102 0.000 2.148 25 R HA -0.068 4.271 4.340 -0.001 0.000 0.223 25 R C 2.072 178.399 176.300 0.046 0.000 1.088 25 R CA 0.966 57.121 56.100 0.093 0.000 0.985 25 R CB -0.222 30.176 30.300 0.163 0.000 0.880 25 R HN 0.149 nan 8.270 nan 0.000 0.451 26 F N 1.862 121.737 119.950 -0.125 0.000 2.163 26 F HA -0.076 4.451 4.527 -0.001 0.000 0.297 26 F C 2.092 177.737 175.800 -0.258 0.000 1.094 26 F CA 1.369 59.168 58.000 -0.335 0.000 1.290 26 F CB 0.025 38.864 39.000 -0.269 0.000 1.017 26 F HN -0.240 nan 8.300 nan 0.000 0.483 27 K N 0.082 120.373 120.400 -0.181 0.000 2.148 27 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 27 K C 2.000 178.457 176.600 -0.239 0.000 1.050 27 K CA 0.953 57.095 56.287 -0.241 0.000 0.942 27 K CB 0.048 32.483 32.500 -0.109 0.000 0.724 27 K HN 0.076 nan 8.250 nan 0.000 0.446 28 K N 0.533 120.829 120.400 -0.174 0.000 2.217 28 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 28 K C 1.939 178.425 176.600 -0.190 0.000 1.051 28 K CA 0.827 57.029 56.287 -0.141 0.000 0.952 28 K CB -0.001 32.452 32.500 -0.079 0.000 0.736 28 K HN 0.228 nan 8.250 nan 0.000 0.453 29 L N 0.645 121.700 121.223 -0.279 0.000 2.341 29 L HA 0.005 4.344 4.340 -0.001 0.000 0.214 29 L C 0.564 177.178 176.870 -0.427 0.000 1.115 29 L CA 0.263 54.894 54.840 -0.347 0.000 0.820 29 L CB 0.054 41.861 42.059 -0.420 0.000 0.944 29 L HN -0.035 nan 8.230 nan 0.000 0.452 30 D N 0.548 120.653 120.400 -0.491 0.000 2.402 30 D HA 0.090 4.729 4.640 -0.001 0.000 0.235 30 D C 0.819 176.957 176.300 -0.271 0.000 1.226 30 D CA 0.003 53.733 54.000 -0.451 0.000 0.918 30 D CB 1.552 42.022 40.800 -0.550 0.000 1.043 30 D HN -0.014 nan 8.370 nan 0.000 0.506 31 L N 2.727 123.822 121.223 -0.214 0.000 2.023 31 L HA -0.139 4.201 4.340 -0.001 0.000 0.205 31 L C 1.798 178.599 176.870 -0.116 0.000 1.073 31 L CA 1.558 56.312 54.840 -0.144 0.000 0.745 31 L CB -0.388 41.602 42.059 -0.115 0.000 0.900 31 L HN 0.348 nan 8.230 nan 0.000 0.435 32 D N -2.537 117.797 120.400 -0.110 0.000 2.340 32 D HA -0.033 4.607 4.640 -0.001 0.000 0.220 32 D C 0.460 176.707 176.300 -0.088 0.000 1.039 32 D CA 0.057 54.007 54.000 -0.082 0.000 0.866 32 D CB -0.732 40.031 40.800 -0.061 0.000 0.913 32 D HN 0.342 nan 8.370 nan 0.000 0.523 33 N N -0.979 117.646 118.700 -0.124 0.000 2.681 33 N HA -0.287 4.452 4.740 -0.001 0.000 0.250 33 N C 0.809 176.262 175.510 -0.095 0.000 1.133 33 N CA 0.801 53.774 53.050 -0.129 0.000 0.732 33 N CB -1.032 37.395 38.487 -0.100 0.000 1.107 33 N HN 0.413 nan 8.380 nan 0.000 0.559 34 S N -2.091 113.560 115.700 -0.082 0.000 2.371 34 S HA 0.169 4.638 4.470 -0.001 0.000 0.224 34 S C 1.910 176.510 174.600 -0.001 0.000 1.029 34 S CA 1.339 59.519 58.200 -0.035 0.000 0.978 34 S CB 0.211 63.398 63.200 -0.023 0.000 0.833 34 S HN 0.875 nan 8.310 nan 0.000 0.466 35 G N 0.902 109.683 108.800 -0.031 0.000 2.541 35 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.201 35 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.201 35 G C 0.248 175.240 174.900 0.153 0.000 1.026 35 G CA -0.062 45.105 45.100 0.111 0.000 0.687 35 G HN 1.338 nan 8.290 nan 0.000 0.492 36 S N 1.620 117.371 115.700 0.086 0.000 2.439 36 S HA 0.716 5.185 4.470 -0.001 0.000 0.282 36 S C -0.162 174.458 174.600 0.033 0.000 1.170 36 S CA -0.462 57.801 58.200 0.105 0.000 1.054 36 S CB 1.601 64.858 63.200 0.095 0.000 0.956 36 S HN 0.593 nan 8.310 nan 0.000 0.490 37 L N 3.902 125.165 121.223 0.067 0.000 2.276 37 L HA 0.446 4.786 4.340 -0.001 0.000 0.286 37 L C 0.947 177.896 176.870 0.130 0.000 1.061 37 L CA -0.122 54.717 54.840 -0.002 0.000 0.807 37 L CB 1.166 43.131 42.059 -0.157 0.000 1.177 37 L HN 0.910 nan 8.230 nan 0.000 0.429 38 S N 1.947 117.696 115.700 0.081 0.000 2.623 38 S HA 0.400 4.869 4.470 -0.001 0.000 0.278 38 S C 1.257 175.957 174.600 0.167 0.000 1.148 38 S CA -0.648 57.620 58.200 0.113 0.000 1.028 38 S CB 0.744 63.979 63.200 0.058 0.000 1.145 38 S HN 0.241 nan 8.310 nan 0.000 0.523 39 V N 1.010 120.995 119.914 0.118 0.000 2.427 39 V HA -0.102 4.017 4.120 -0.001 0.000 0.248 39 V C 2.703 178.862 176.094 0.108 0.000 1.051 39 V CA 2.181 64.548 62.300 0.111 0.000 1.048 39 V CB -1.210 30.648 31.823 0.060 0.000 0.666 39 V HN 0.932 nan 8.190 nan 0.000 0.456 40 E N 0.246 120.487 120.200 0.068 0.000 2.112 40 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 40 E C 2.012 178.631 176.600 0.032 0.000 0.979 40 E CA 0.748 57.173 56.400 0.043 0.000 0.814 40 E CB 0.016 29.726 29.700 0.017 0.000 0.762 40 E HN 0.671 nan 8.360 nan 0.000 0.460 41 E N -0.974 119.233 120.200 0.012 0.000 2.516 41 E HA -0.110 4.240 4.350 -0.001 0.000 0.199 41 E C 0.675 177.189 176.600 -0.144 0.000 1.069 41 E CA 0.246 56.596 56.400 -0.084 0.000 0.876 41 E CB 0.206 29.821 29.700 -0.141 0.000 0.843 41 E HN 0.249 nan 8.360 nan 0.000 0.530 42 F N -0.892 119.059 119.950 0.002 0.000 2.640 42 F HA 0.166 4.693 4.527 -0.001 0.000 0.285 42 F C 1.403 177.203 175.800 0.000 0.000 1.031 42 F CA 0.067 58.074 58.000 0.013 0.000 1.240 42 F CB 0.491 39.503 39.000 0.021 0.000 1.011 42 F HN -0.057 nan 8.300 nan 0.000 0.656 43 M N 0.443 120.158 119.600 0.192 0.000 2.781 43 M HA 0.079 4.559 4.480 -0.001 0.000 0.208 43 M C 1.240 177.577 176.300 0.061 0.000 1.231 43 M CA 0.394 55.755 55.300 0.100 0.000 1.029 43 M CB -1.212 31.428 32.600 0.065 0.000 1.753 43 M HN 0.008 nan 8.290 nan 0.000 0.448 44 S N 0.363 116.098 115.700 0.058 0.000 2.355 44 S HA 0.135 4.604 4.470 -0.001 0.000 0.216 44 S C 0.720 175.335 174.600 0.025 0.000 1.037 44 S CA 0.010 58.224 58.200 0.022 0.000 0.955 44 S CB -0.085 63.110 63.200 -0.007 0.000 0.877 44 S HN 0.389 nan 8.310 nan 0.000 0.488 45 L N 3.001 124.247 121.223 0.039 0.000 2.540 45 L HA 0.157 4.496 4.340 -0.001 0.000 0.276 45 L C -1.862 175.027 176.870 0.032 0.000 1.212 45 L CA -0.790 54.072 54.840 0.037 0.000 0.893 45 L CB -0.678 41.416 42.059 0.058 0.000 1.138 45 L HN 0.031 nan 8.230 nan 0.000 0.491 46 P HA -0.108 nan 4.420 nan 0.000 0.225 46 P C 0.424 177.733 177.300 0.015 0.000 1.148 46 P CA 0.926 64.035 63.100 0.015 0.000 0.779 46 P CB 0.290 31.997 31.700 0.011 0.000 0.780 47 E N -1.828 118.383 120.200 0.019 0.000 2.451 47 E HA 0.175 4.525 4.350 -0.001 0.000 0.194 47 E C 0.766 177.373 176.600 0.013 0.000 1.027 47 E CA 0.139 56.547 56.400 0.014 0.000 0.914 47 E CB -0.212 29.497 29.700 0.015 0.000 1.054 47 E HN 0.132 nan 8.360 nan 0.000 0.461 48 L N -0.194 121.042 121.223 0.022 0.000 3.174 48 L HA 0.104 4.444 4.340 -0.001 0.000 0.283 48 L C 1.663 178.540 176.870 0.012 0.000 1.187 48 L CA 0.365 55.217 54.840 0.020 0.000 1.018 48 L CB 0.445 42.546 42.059 0.070 0.000 1.433 48 L HN 0.073 nan 8.230 nan 0.000 0.593 49 Q N -1.326 118.483 119.800 0.014 0.000 2.204 49 Q HA 0.038 4.377 4.340 -0.001 0.000 0.198 49 Q C 0.827 176.825 176.000 -0.003 0.000 0.946 49 Q CA 0.631 56.439 55.803 0.009 0.000 0.859 49 Q CB -0.004 28.743 28.738 0.014 0.000 0.946 49 Q HN 0.275 nan 8.270 nan 0.000 0.474 50 Q N 1.051 120.849 119.800 -0.004 0.000 2.341 50 Q HA 0.305 4.644 4.340 -0.001 0.000 0.325 50 Q C -0.950 175.040 176.000 -0.015 0.000 0.920 50 Q CA -0.094 55.704 55.803 -0.009 0.000 1.065 50 Q CB 0.594 29.329 28.738 -0.005 0.000 1.218 50 Q HN 0.339 nan 8.270 nan 0.000 0.434 51 N N 0.569 119.255 118.700 -0.024 0.000 2.354 51 N HA 0.229 4.968 4.740 -0.001 0.000 0.287 51 N C -2.014 173.469 175.510 -0.046 0.000 1.016 51 N CA -1.275 51.755 53.050 -0.034 0.000 0.871 51 N CB 2.248 40.711 38.487 -0.039 0.000 1.299 51 N HN -0.103 nan 8.380 nan 0.000 0.482 52 P HA -0.004 nan 4.420 nan 0.000 0.216 52 P C 0.593 177.848 177.300 -0.076 0.000 1.150 52 P CA 1.101 64.169 63.100 -0.055 0.000 0.837 52 P CB 0.425 32.096 31.700 -0.048 0.000 0.786 53 L N -1.427 119.744 121.223 -0.087 0.000 2.978 53 L HA 0.107 4.447 4.340 -0.001 0.000 0.239 53 L C 1.347 178.121 176.870 -0.159 0.000 1.293 53 L CA -0.311 54.459 54.840 -0.116 0.000 1.085 53 L CB 0.019 42.018 42.059 -0.102 0.000 1.432 53 L HN -0.154 nan 8.230 nan 0.000 0.512 54 V N -1.238 118.578 119.914 -0.163 0.000 2.255 54 V HA -0.236 3.883 4.120 -0.001 0.000 0.243 54 V C 2.363 178.285 176.094 -0.285 0.000 1.038 54 V CA 1.310 63.467 62.300 -0.239 0.000 1.008 54 V CB -0.492 31.219 31.823 -0.186 0.000 0.645 54 V HN 0.448 nan 8.190 nan 0.000 0.449 55 Q N 0.303 119.985 119.800 -0.196 0.000 2.152 55 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 55 Q C 2.320 178.212 176.000 -0.180 0.000 0.985 55 Q CA 1.769 57.473 55.803 -0.166 0.000 0.863 55 Q CB -0.237 28.439 28.738 -0.103 0.000 0.904 55 Q HN 0.399 nan 8.270 nan 0.000 0.422 56 R N -0.951 119.437 120.500 -0.186 0.000 2.090 56 R HA 0.023 4.362 4.340 -0.001 0.000 0.228 56 R C 2.160 178.317 176.300 -0.239 0.000 1.110 56 R CA 1.122 57.103 56.100 -0.198 0.000 0.973 56 R CB -0.714 29.467 30.300 -0.198 0.000 0.869 56 R HN 0.230 nan 8.270 nan 0.000 0.440 57 V N 1.093 120.836 119.914 -0.284 0.000 2.871 57 V HA -0.102 4.017 4.120 -0.001 0.000 0.256 57 V C 2.264 178.022 176.094 -0.560 0.000 1.082 57 V CA 1.011 63.092 62.300 -0.366 0.000 1.105 57 V CB -0.361 31.198 31.823 -0.439 0.000 0.713 57 V HN 0.151 nan 8.190 nan 0.000 0.473 58 I N 0.379 120.669 120.570 -0.467 0.000 2.233 58 I HA -0.179 3.990 4.170 -0.001 0.000 0.243 58 I C 2.054 178.115 176.117 -0.095 0.000 1.093 58 I CA 1.487 62.575 61.300 -0.354 0.000 1.380 58 I CB -0.364 37.445 38.000 -0.319 0.000 1.067 58 I HN 0.283 nan 8.210 nan 0.000 0.413 59 D N 0.696 121.036 120.400 -0.101 0.000 2.310 59 D HA -0.073 4.567 4.640 -0.001 0.000 0.212 59 D C 1.996 178.292 176.300 -0.006 0.000 0.965 59 D CA 1.128 55.105 54.000 -0.039 0.000 0.879 59 D CB -0.029 40.729 40.800 -0.071 0.000 0.921 59 D HN 0.398 nan 8.370 nan 0.000 0.510 60 I N -0.805 119.769 120.570 0.006 0.000 3.035 60 I HA -0.068 4.102 4.170 -0.001 0.000 0.271 60 I C 1.398 177.706 176.117 0.318 0.000 1.190 60 I CA 0.143 61.484 61.300 0.068 0.000 1.472 60 I CB 0.117 38.043 38.000 -0.124 0.000 1.116 60 I HN -0.153 nan 8.210 nan 0.000 0.443 61 F N 1.103 121.081 119.950 0.046 0.000 2.259 61 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 61 F C 1.170 177.018 175.800 0.080 0.000 1.088 61 F CA 0.479 58.525 58.000 0.077 0.000 1.358 61 F CB -0.681 38.363 39.000 0.074 0.000 1.040 61 F HN -0.028 nan 8.300 nan 0.000 0.505 62 D N 0.075 120.634 120.400 0.265 0.000 2.489 62 D HA 0.046 4.685 4.640 -0.001 0.000 0.237 62 D C 0.875 177.242 176.300 0.112 0.000 1.212 62 D CA 0.287 54.391 54.000 0.174 0.000 1.058 62 D CB 0.091 40.976 40.800 0.142 0.000 1.098 62 D HN 0.051 nan 8.370 nan 0.000 0.509 63 T N 0.558 115.169 114.554 0.095 0.000 3.163 63 T HA -0.099 4.250 4.350 -0.001 0.000 0.260 63 T C 1.025 175.756 174.700 0.051 0.000 1.156 63 T CA 0.534 62.670 62.100 0.060 0.000 1.072 63 T CB 0.020 68.913 68.868 0.041 0.000 0.937 63 T HN 0.479 nan 8.240 nan 0.000 0.528 64 D N -0.015 120.422 120.400 0.061 0.000 2.479 64 D HA 0.181 4.820 4.640 -0.001 0.000 0.216 64 D C 1.520 177.849 176.300 0.049 0.000 1.110 64 D CA 0.564 54.595 54.000 0.052 0.000 0.841 64 D CB -0.482 40.352 40.800 0.056 0.000 1.040 64 D HN 0.333 nan 8.370 nan 0.000 0.505 65 G N 2.232 111.065 108.800 0.054 0.000 2.143 65 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.248 65 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.248 65 G C 0.812 175.741 174.900 0.048 0.000 0.991 65 G CA 0.517 45.645 45.100 0.045 0.000 0.689 65 G HN 0.548 nan 8.290 nan 0.000 0.522 66 N N 0.650 119.386 118.700 0.060 0.000 2.515 66 N HA 0.212 4.951 4.740 -0.001 0.000 0.185 66 N C 1.803 177.350 175.510 0.062 0.000 1.109 66 N CA 1.328 54.413 53.050 0.059 0.000 0.903 66 N CB -0.304 38.224 38.487 0.067 0.000 0.969 66 N HN 1.670 nan 8.380 nan 0.000 0.450 67 G N -0.233 108.608 108.800 0.068 0.000 2.175 67 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 67 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 67 G C -0.308 174.650 174.900 0.096 0.000 0.982 67 G CA 0.254 45.394 45.100 0.067 0.000 0.641 67 G HN 0.526 nan 8.290 nan 0.000 0.527 68 E N -0.776 119.496 120.200 0.121 0.000 2.340 68 E HA 0.568 4.918 4.350 -0.001 0.000 0.273 68 E C -0.693 176.035 176.600 0.214 0.000 0.891 68 E CA -0.924 55.575 56.400 0.165 0.000 0.757 68 E CB 2.959 32.737 29.700 0.130 0.000 1.231 68 E HN 0.116 nan 8.360 nan 0.000 0.439 69 V N 3.151 123.250 119.914 0.309 0.000 2.481 69 V HA 0.209 4.329 4.120 -0.001 0.000 0.286 69 V C 0.142 176.478 176.094 0.403 0.000 1.042 69 V CA -0.387 62.148 62.300 0.393 0.000 0.928 69 V CB 1.249 33.438 31.823 0.611 0.000 0.986 69 V HN 0.706 nan 8.190 nan 0.000 0.462 70 D N 2.802 123.418 120.400 0.360 0.000 2.627 70 D HA 0.214 4.853 4.640 -0.001 0.000 0.259 70 D C 0.887 177.349 176.300 0.270 0.000 1.164 70 D CA -0.602 53.627 54.000 0.381 0.000 1.087 70 D CB 1.301 42.254 40.800 0.254 0.000 1.217 70 D HN 0.257 nan 8.370 nan 0.000 0.630 71 F N 0.624 120.506 119.950 -0.113 0.000 2.128 71 F HA -0.033 4.493 4.527 -0.001 0.000 0.295 71 F C 2.464 178.144 175.800 -0.201 0.000 1.100 71 F CA 1.387 59.059 58.000 -0.547 0.000 1.260 71 F CB -0.184 38.490 39.000 -0.543 0.000 1.009 71 F HN 0.253 nan 8.300 nan 0.000 0.476 72 K N 0.499 120.832 120.400 -0.112 0.000 2.103 72 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 72 K C 1.793 178.300 176.600 -0.156 0.000 1.048 72 K CA 2.095 58.297 56.287 -0.141 0.000 0.930 72 K CB -0.244 32.250 32.500 -0.010 0.000 0.716 72 K HN 0.431 nan 8.250 nan 0.000 0.444 73 E N -0.813 119.348 120.200 -0.065 0.000 2.170 73 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 73 E C 1.718 178.255 176.600 -0.106 0.000 0.981 73 E CA 0.537 56.918 56.400 -0.033 0.000 0.830 73 E CB -0.089 29.674 29.700 0.105 0.000 0.775 73 E HN 0.243 nan 8.360 nan 0.000 0.470 74 F N 1.139 120.949 119.950 -0.232 0.000 2.293 74 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 74 F C 1.784 177.336 175.800 -0.414 0.000 1.086 74 F CA 0.746 58.620 58.000 -0.211 0.000 1.375 74 F CB 0.262 39.168 39.000 -0.157 0.000 1.045 74 F HN -0.027 nan 8.300 nan 0.000 0.516 75 I N 0.010 120.347 120.570 -0.388 0.000 2.296 75 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 75 I C 2.110 178.014 176.117 -0.355 0.000 1.087 75 I CA 1.202 62.251 61.300 -0.418 0.000 1.393 75 I CB -1.406 36.303 38.000 -0.485 0.000 1.093 75 I HN 0.137 nan 8.210 nan 0.000 0.421 76 E N 0.660 120.683 120.200 -0.294 0.000 2.333 76 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 76 E C 2.164 178.571 176.600 -0.322 0.000 1.007 76 E CA 0.951 57.221 56.400 -0.218 0.000 0.845 76 E CB -0.158 29.464 29.700 -0.129 0.000 0.766 76 E HN 0.565 nan 8.360 nan 0.000 0.507 77 G N 0.422 108.818 108.800 -0.673 0.000 2.441 77 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.212 77 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.212 77 G C 1.533 175.942 174.900 -0.817 0.000 1.164 77 G CA 0.069 44.475 45.100 -1.156 0.000 0.811 77 G HN 0.122 nan 8.290 nan 0.000 0.535 78 V N 1.241 120.725 119.914 -0.717 0.000 3.573 78 V HA 0.027 4.147 4.120 -0.001 0.000 0.270 78 V C 2.610 178.562 176.094 -0.237 0.000 1.221 78 V CA 1.412 63.496 62.300 -0.360 0.000 1.163 78 V CB 0.386 31.988 31.823 -0.369 0.000 0.847 78 V HN 0.419 nan 8.190 nan 0.000 0.468 79 S N 0.098 115.645 115.700 -0.255 0.000 2.414 79 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 79 S C 1.943 176.514 174.600 -0.050 0.000 1.022 79 S CA 0.877 58.959 58.200 -0.197 0.000 0.958 79 S CB -0.045 63.110 63.200 -0.075 0.000 0.797 79 S HN 0.619 nan 8.310 nan 0.000 0.493 80 Q N -0.692 119.098 119.800 -0.017 0.000 2.369 80 Q HA 0.054 4.394 4.340 -0.001 0.000 0.206 80 Q C 0.815 176.721 176.000 -0.157 0.000 0.963 80 Q CA 0.845 56.638 55.803 -0.017 0.000 0.894 80 Q CB -0.150 28.620 28.738 0.054 0.000 0.965 80 Q HN 0.638 nan 8.270 nan 0.000 0.475 81 F N 0.038 119.869 119.950 -0.199 0.000 2.731 81 F HA 0.164 4.690 4.527 -0.001 0.000 0.298 81 F C 1.290 177.008 175.800 -0.138 0.000 1.106 81 F CA -0.309 57.582 58.000 -0.182 0.000 1.329 81 F CB 0.498 39.364 39.000 -0.224 0.000 1.100 81 F HN -0.230 nan 8.300 nan 0.000 0.592 82 S N 0.309 115.991 115.700 -0.030 0.000 2.566 82 S HA 0.060 4.530 4.470 -0.001 0.000 0.280 82 S C 1.853 176.438 174.600 -0.025 0.000 1.343 82 S CA 0.035 58.181 58.200 -0.090 0.000 1.036 82 S CB 0.847 63.879 63.200 -0.280 0.000 0.866 82 S HN 0.203 nan 8.310 nan 0.000 0.526 83 V N 2.929 122.835 119.914 -0.014 0.000 2.317 83 V HA -0.157 3.962 4.120 -0.001 0.000 0.251 83 V C 1.243 177.361 176.094 0.040 0.000 1.065 83 V CA 1.692 64.000 62.300 0.013 0.000 1.049 83 V CB -0.916 30.916 31.823 0.015 0.000 0.651 83 V HN 0.820 nan 8.190 nan 0.000 0.450 84 K N 2.059 122.509 120.400 0.084 0.000 3.192 84 K HA 0.429 4.749 4.320 -0.001 0.000 0.269 84 K C 0.620 177.299 176.600 0.131 0.000 1.270 84 K CA 0.232 56.592 56.287 0.121 0.000 1.249 84 K CB 0.100 32.714 32.500 0.190 0.000 1.528 84 K HN 0.667 nan 8.250 nan 0.000 0.360 85 G N 0.224 109.068 108.800 0.073 0.000 2.642 85 G HA2 0.239 4.198 3.960 -0.001 0.000 0.291 85 G HA3 0.239 4.198 3.960 -0.001 0.000 0.291 85 G C -1.160 173.758 174.900 0.030 0.000 1.345 85 G CA -0.229 44.902 45.100 0.051 0.000 1.043 85 G HN 0.216 nan 8.290 nan 0.000 0.528 86 D N -2.383 118.025 120.400 0.014 0.000 2.552 86 D HA 0.276 4.915 4.640 -0.001 0.000 0.239 86 D C 1.064 177.357 176.300 -0.011 0.000 1.139 86 D CA -0.748 53.254 54.000 0.005 0.000 0.914 86 D CB 2.373 43.173 40.800 -0.001 0.000 1.461 86 D HN 0.264 nan 8.370 nan 0.000 0.462 87 K N 0.701 121.067 120.400 -0.057 0.000 2.001 87 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 87 K C 1.464 178.035 176.600 -0.049 0.000 1.050 87 K CA 1.596 57.783 56.287 -0.166 0.000 0.934 87 K CB 0.008 32.260 32.500 -0.413 0.000 0.718 87 K HN 0.534 nan 8.250 nan 0.000 0.443 88 E N 0.233 120.428 120.200 -0.007 0.000 2.160 88 E HA -0.274 4.076 4.350 -0.001 0.000 0.195 88 E C 2.134 178.785 176.600 0.085 0.000 0.991 88 E CA 1.347 57.799 56.400 0.087 0.000 0.810 88 E CB 0.067 29.804 29.700 0.062 0.000 0.742 88 E HN 0.437 nan 8.360 nan 0.000 0.466 89 Q N 0.321 120.144 119.800 0.037 0.000 2.083 89 Q HA -0.150 4.189 4.340 -0.001 0.000 0.198 89 Q C 1.867 177.901 176.000 0.056 0.000 0.969 89 Q CA 1.221 57.043 55.803 0.031 0.000 0.838 89 Q CB 0.172 28.918 28.738 0.014 0.000 0.900 89 Q HN 0.109 nan 8.270 nan 0.000 0.436 90 K N 0.103 120.520 120.400 0.028 0.000 2.062 90 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 90 K C 2.068 178.764 176.600 0.160 0.000 1.051 90 K CA 0.942 57.223 56.287 -0.011 0.000 0.941 90 K CB 0.022 32.478 32.500 -0.073 0.000 0.719 90 K HN 0.224 nan 8.250 nan 0.000 0.440 91 L N 0.495 121.859 121.223 0.235 0.000 2.291 91 L HA -0.069 4.270 4.340 -0.001 0.000 0.214 91 L C 2.411 179.603 176.870 0.537 0.000 1.120 91 L CA 0.527 55.615 54.840 0.413 0.000 0.799 91 L CB -0.145 42.153 42.059 0.398 0.000 0.925 91 L HN 0.059 nan 8.230 nan 0.000 0.446 92 R N 0.036 120.758 120.500 0.370 0.000 2.148 92 R HA -0.170 4.169 4.340 -0.001 0.000 0.227 92 R C 1.985 178.445 176.300 0.267 0.000 1.103 92 R CA 1.313 57.532 56.100 0.198 0.000 0.983 92 R CB -0.462 29.797 30.300 -0.068 0.000 0.874 92 R HN 0.262 nan 8.270 nan 0.000 0.451 93 F N -0.093 119.957 119.950 0.168 0.000 2.187 93 F HA 0.150 4.676 4.527 -0.001 0.000 0.295 93 F C 1.964 177.877 175.800 0.188 0.000 1.091 93 F CA 1.145 59.248 58.000 0.173 0.000 1.308 93 F CB -0.470 38.648 39.000 0.196 0.000 1.030 93 F HN 0.079 nan 8.300 nan 0.000 0.487 94 A N 0.107 123.214 122.820 0.478 0.000 1.940 94 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 94 A C 2.108 179.873 177.584 0.302 0.000 1.176 94 A CA 1.766 54.069 52.037 0.444 0.000 0.631 94 A CB -1.627 17.723 19.000 0.584 0.000 0.814 94 A HN 0.556 nan 8.150 nan 0.000 0.446 95 F N 0.570 120.505 119.950 -0.025 0.000 2.146 95 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 95 F C 2.231 177.906 175.800 -0.208 0.000 1.096 95 F CA 1.622 59.344 58.000 -0.462 0.000 1.275 95 F CB -0.196 38.575 39.000 -0.383 0.000 1.008 95 F HN 0.104 nan 8.300 nan 0.000 0.480 96 R N 0.128 120.479 120.500 -0.248 0.000 2.316 96 R HA -0.041 4.299 4.340 -0.001 0.000 0.202 96 R C 2.011 178.060 176.300 -0.419 0.000 1.029 96 R CA 0.518 56.395 56.100 -0.372 0.000 1.018 96 R CB -0.204 29.918 30.300 -0.297 0.000 0.888 96 R HN 0.358 nan 8.270 nan 0.000 0.471 97 I N -0.297 120.015 120.570 -0.429 0.000 2.353 97 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 97 I C 1.453 177.292 176.117 -0.464 0.000 1.119 97 I CA 1.605 62.615 61.300 -0.482 0.000 1.417 97 I CB -0.527 37.148 38.000 -0.541 0.000 1.078 97 I HN 0.142 nan 8.210 nan 0.000 0.421 98 Y N 0.384 120.531 120.300 -0.256 0.000 2.347 98 Y HA -0.005 4.545 4.550 -0.001 0.000 0.294 98 Y C 1.171 176.899 175.900 -0.287 0.000 1.117 98 Y CA -0.140 57.825 58.100 -0.226 0.000 1.184 98 Y CB -0.405 37.938 38.460 -0.194 0.000 1.047 98 Y HN 0.037 nan 8.280 nan 0.000 0.546 99 D N 0.527 120.735 120.400 -0.321 0.000 2.455 99 D HA 0.059 4.698 4.640 -0.001 0.000 0.234 99 D C 0.905 177.079 176.300 -0.210 0.000 1.224 99 D CA 0.272 54.060 54.000 -0.353 0.000 0.999 99 D CB 0.089 40.474 40.800 -0.692 0.000 1.072 99 D HN 0.224 nan 8.370 nan 0.000 0.514 100 M N 1.269 120.797 119.600 -0.121 0.000 2.123 100 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 100 M C 1.073 177.335 176.300 -0.062 0.000 1.069 100 M CA 1.106 56.353 55.300 -0.088 0.000 1.133 100 M CB -0.093 32.476 32.600 -0.051 0.000 1.356 100 M HN 0.281 nan 8.290 nan 0.000 0.415 101 D N -0.386 119.991 120.400 -0.038 0.000 2.319 101 D HA 0.030 4.669 4.640 -0.001 0.000 0.230 101 D C 0.136 176.433 176.300 -0.006 0.000 1.094 101 D CA 0.099 54.090 54.000 -0.014 0.000 0.856 101 D CB -0.442 40.360 40.800 0.004 0.000 0.915 101 D HN 0.238 nan 8.370 nan 0.000 0.517 102 K N -0.228 120.154 120.400 -0.029 0.000 3.185 102 K HA -0.227 4.093 4.320 -0.001 0.000 0.298 102 K C 0.228 176.847 176.600 0.032 0.000 1.178 102 K CA 1.166 57.444 56.287 -0.015 0.000 0.882 102 K CB -1.081 31.412 32.500 -0.012 0.000 1.218 102 K HN 0.511 nan 8.250 nan 0.000 0.454 103 D N 0.060 120.499 120.400 0.064 0.000 2.378 103 D HA -0.019 4.621 4.640 -0.001 0.000 0.227 103 D C 1.221 177.631 176.300 0.184 0.000 1.012 103 D CA 1.047 55.125 54.000 0.130 0.000 0.905 103 D CB -0.126 40.768 40.800 0.157 0.000 0.895 103 D HN 0.470 nan 8.370 nan 0.000 0.532 104 G N -0.510 108.373 108.800 0.138 0.000 2.143 104 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.249 104 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.249 104 G C -0.385 174.513 174.900 -0.002 0.000 0.981 104 G CA 0.235 45.409 45.100 0.123 0.000 0.665 104 G HN 0.413 nan 8.290 nan 0.000 0.528 105 Y N -0.545 119.882 120.300 0.212 0.000 2.386 105 Y HA 0.621 5.170 4.550 -0.001 0.000 0.334 105 Y C 0.494 176.415 175.900 0.037 0.000 1.002 105 Y CA -1.127 57.079 58.100 0.176 0.000 1.068 105 Y CB 1.384 39.910 38.460 0.110 0.000 1.203 105 Y HN 0.130 nan 8.280 nan 0.000 0.443 106 I N 3.392 124.052 120.570 0.151 0.000 2.365 106 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 106 I C 0.356 176.531 176.117 0.097 0.000 1.004 106 I CA -0.320 60.995 61.300 0.026 0.000 1.311 106 I CB 1.192 39.164 38.000 -0.047 0.000 1.401 106 I HN 0.649 nan 8.210 nan 0.000 0.491 107 S N 4.199 119.940 115.700 0.069 0.000 2.758 107 S HA 0.253 4.723 4.470 -0.001 0.000 0.292 107 S C 0.767 175.406 174.600 0.064 0.000 1.131 107 S CA -0.739 57.500 58.200 0.065 0.000 0.997 107 S CB 1.435 64.662 63.200 0.045 0.000 1.111 107 S HN 0.685 nan 8.310 nan 0.000 0.552 108 N N 0.217 118.948 118.700 0.052 0.000 2.396 108 N HA -0.032 4.707 4.740 -0.001 0.000 0.180 108 N C 1.475 177.027 175.510 0.070 0.000 1.028 108 N CA 1.275 54.360 53.050 0.058 0.000 0.893 108 N CB -0.702 37.802 38.487 0.029 0.000 0.967 108 N HN 0.811 nan 8.380 nan 0.000 0.440 109 G N 0.143 108.971 108.800 0.046 0.000 2.510 109 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.212 109 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.212 109 G C 1.430 176.396 174.900 0.109 0.000 1.151 109 G CA 0.021 45.146 45.100 0.041 0.000 0.817 109 G HN 0.342 nan 8.290 nan 0.000 0.534 110 E N -0.215 120.036 120.200 0.085 0.000 2.106 110 E HA -0.056 4.293 4.350 -0.001 0.000 0.192 110 E C 2.317 178.995 176.600 0.130 0.000 0.984 110 E CA 0.508 56.957 56.400 0.082 0.000 0.806 110 E CB -0.082 29.642 29.700 0.039 0.000 0.750 110 E HN 0.300 nan 8.360 nan 0.000 0.458 111 L N 0.336 121.648 121.223 0.149 0.000 2.093 111 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 111 L C 1.970 178.968 176.870 0.213 0.000 1.085 111 L CA 1.414 56.363 54.840 0.181 0.000 0.755 111 L CB -0.416 41.709 42.059 0.109 0.000 0.904 111 L HN 0.052 nan 8.230 nan 0.000 0.435 112 F N -0.090 119.895 119.950 0.057 0.000 2.084 112 F HA -0.201 4.326 4.527 -0.001 0.000 0.296 112 F C 2.515 178.339 175.800 0.041 0.000 1.111 112 F CA 1.743 59.770 58.000 0.045 0.000 1.224 112 F CB -0.338 38.678 39.000 0.028 0.000 0.991 112 F HN 0.131 nan 8.300 nan 0.000 0.471 113 Q N -0.095 119.919 119.800 0.357 0.000 2.077 113 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 113 Q C 2.292 178.318 176.000 0.045 0.000 0.989 113 Q CA 2.329 58.254 55.803 0.204 0.000 0.853 113 Q CB -0.629 28.201 28.738 0.152 0.000 0.907 113 Q HN 0.375 nan 8.270 nan 0.000 0.418 114 V N 1.061 121.001 119.914 0.043 0.000 2.407 114 V HA -0.242 3.878 4.120 -0.001 0.000 0.248 114 V C 2.163 178.237 176.094 -0.032 0.000 1.055 114 V CA 1.431 63.723 62.300 -0.014 0.000 1.049 114 V CB -0.467 31.348 31.823 -0.013 0.000 0.662 114 V HN 0.347 nan 8.190 nan 0.000 0.455 115 L N -0.433 120.775 121.223 -0.025 0.000 2.217 115 L HA -0.088 4.251 4.340 -0.001 0.000 0.211 115 L C 2.462 179.228 176.870 -0.174 0.000 1.107 115 L CA 1.308 56.103 54.840 -0.075 0.000 0.783 115 L CB -0.544 41.469 42.059 -0.076 0.000 0.919 115 L HN 0.274 nan 8.230 nan 0.000 0.442 116 K N 0.191 120.433 120.400 -0.264 0.000 2.366 116 K HA -0.036 4.283 4.320 -0.001 0.000 0.198 116 K C 2.104 178.636 176.600 -0.114 0.000 1.044 116 K CA 0.570 56.708 56.287 -0.249 0.000 0.973 116 K CB 0.169 32.489 32.500 -0.299 0.000 0.767 116 K HN 0.258 nan 8.250 nan 0.000 0.475 117 M N -0.207 119.342 119.600 -0.086 0.000 2.200 117 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 117 M C 2.039 178.304 176.300 -0.060 0.000 1.066 117 M CA 1.507 56.771 55.300 -0.061 0.000 1.127 117 M CB 0.009 32.571 32.600 -0.062 0.000 1.379 117 M HN 0.184 nan 8.290 nan 0.000 0.420 118 M N -1.315 118.248 119.600 -0.063 0.000 2.155 118 M HA -0.121 4.358 4.480 -0.001 0.000 0.258 118 M C 2.178 178.452 176.300 -0.044 0.000 1.092 118 M CA 1.065 56.337 55.300 -0.046 0.000 1.153 118 M CB -0.401 32.180 32.600 -0.032 0.000 1.316 118 M HN 0.079 nan 8.290 nan 0.000 0.431 119 V N 0.192 120.072 119.914 -0.057 0.000 2.667 119 V HA -0.028 4.091 4.120 -0.001 0.000 0.252 119 V C 1.414 177.476 176.094 -0.052 0.000 1.065 119 V CA 1.840 64.108 62.300 -0.053 0.000 1.083 119 V CB -0.886 30.899 31.823 -0.064 0.000 0.692 119 V HN 0.782 nan 8.190 nan 0.000 0.468 120 G N 0.440 109.200 108.800 -0.065 0.000 2.591 120 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.298 120 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.298 120 G C 0.692 175.567 174.900 -0.043 0.000 1.195 120 G CA 0.543 45.614 45.100 -0.049 0.000 0.989 120 G HN 0.409 nan 8.290 nan 0.000 0.551 121 N N 1.972 120.657 118.700 -0.024 0.000 2.336 121 N HA 0.021 4.760 4.740 -0.001 0.000 0.189 121 N C 1.487 176.990 175.510 -0.012 0.000 1.113 121 N CA 0.469 53.511 53.050 -0.013 0.000 0.858 121 N CB -0.149 38.336 38.487 -0.004 0.000 0.970 121 N HN 0.428 nan 8.380 nan 0.000 0.471 122 N N 0.313 119.002 118.700 -0.018 0.000 2.550 122 N HA 0.052 4.791 4.740 -0.001 0.000 0.186 122 N C 0.079 175.580 175.510 -0.014 0.000 1.110 122 N CA 0.415 53.456 53.050 -0.014 0.000 0.912 122 N CB 0.821 39.298 38.487 -0.015 0.000 0.968 122 N HN 0.265 nan 8.380 nan 0.000 0.448 123 L N 0.227 121.437 121.223 -0.021 0.000 2.422 123 L HA 0.331 4.671 4.340 -0.001 0.000 0.264 123 L C -0.498 176.367 176.870 -0.009 0.000 0.984 123 L CA -0.785 54.044 54.840 -0.018 0.000 0.819 123 L CB 2.581 44.617 42.059 -0.038 0.000 1.330 123 L HN -0.194 nan 8.230 nan 0.000 0.410 124 K N 1.435 121.842 120.400 0.012 0.000 2.154 124 K HA 0.129 4.449 4.320 -0.001 0.000 0.264 124 K C -0.018 176.623 176.600 0.068 0.000 1.008 124 K CA -0.780 55.528 56.287 0.035 0.000 0.937 124 K CB 1.013 33.536 32.500 0.037 0.000 1.002 124 K HN 0.484 nan 8.250 nan 0.000 0.469 125 D N 1.023 121.493 120.400 0.118 0.000 2.116 125 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 125 D C 1.934 178.393 176.300 0.265 0.000 0.998 125 D CA 2.134 56.289 54.000 0.258 0.000 0.836 125 D CB -0.300 40.658 40.800 0.264 0.000 0.951 125 D HN 0.764 nan 8.370 nan 0.000 0.449 126 T N -1.235 113.405 114.554 0.143 0.000 2.746 126 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 126 T C 1.946 176.710 174.700 0.108 0.000 1.039 126 T CA 1.155 63.319 62.100 0.107 0.000 1.142 126 T CB -0.352 68.552 68.868 0.060 0.000 0.866 126 T HN 0.168 nan 8.240 nan 0.000 0.444 127 Q N 0.215 120.067 119.800 0.087 0.000 2.119 127 Q HA 0.102 4.442 4.340 -0.001 0.000 0.201 127 Q C 2.297 178.339 176.000 0.071 0.000 0.972 127 Q CA 1.172 57.013 55.803 0.063 0.000 0.847 127 Q CB -0.291 28.469 28.738 0.038 0.000 0.903 127 Q HN 0.420 nan 8.270 nan 0.000 0.433 128 L N 0.473 121.748 121.223 0.086 0.000 2.156 128 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 128 L C 2.253 179.238 176.870 0.191 0.000 1.095 128 L CA 1.592 56.455 54.840 0.039 0.000 0.770 128 L CB -0.191 41.760 42.059 -0.180 0.000 0.914 128 L HN 0.099 nan 8.230 nan 0.000 0.439 129 Q N -0.526 119.489 119.800 0.357 0.000 2.123 129 Q HA -0.196 4.143 4.340 -0.001 0.000 0.199 129 Q C 2.192 178.288 176.000 0.160 0.000 0.966 129 Q CA 1.709 57.709 55.803 0.329 0.000 0.845 129 Q CB -0.166 28.685 28.738 0.188 0.000 0.907 129 Q HN 0.612 nan 8.270 nan 0.000 0.439 130 Q N -0.166 119.701 119.800 0.112 0.000 2.135 130 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 130 Q C 1.986 178.022 176.000 0.060 0.000 0.981 130 Q CA 1.757 57.601 55.803 0.069 0.000 0.856 130 Q CB -0.332 28.437 28.738 0.052 0.000 0.902 130 Q HN 0.709 nan 8.270 nan 0.000 0.425 131 I N -3.480 117.128 120.570 0.064 0.000 3.251 131 I HA -0.026 4.144 4.170 -0.001 0.000 0.277 131 I C 1.642 177.792 176.117 0.054 0.000 1.268 131 I CA 0.300 61.627 61.300 0.046 0.000 1.449 131 I CB 0.098 38.117 38.000 0.030 0.000 1.083 131 I HN -0.113 nan 8.210 nan 0.000 0.464 132 V N 1.619 121.586 119.914 0.088 0.000 2.725 132 V HA -0.094 4.025 4.120 -0.001 0.000 0.247 132 V C 2.050 178.189 176.094 0.075 0.000 1.058 132 V CA 1.566 63.926 62.300 0.100 0.000 1.080 132 V CB -0.452 31.485 31.823 0.190 0.000 0.713 132 V HN 0.373 nan 8.190 nan 0.000 0.465 133 D N 0.423 120.863 120.400 0.068 0.000 2.097 133 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 133 D C 2.168 178.489 176.300 0.035 0.000 0.984 133 D CA 1.157 55.184 54.000 0.046 0.000 0.826 133 D CB -0.110 40.712 40.800 0.038 0.000 0.973 133 D HN 0.352 nan 8.370 nan 0.000 0.460 134 K N 0.037 120.456 120.400 0.032 0.000 2.211 134 K HA -0.030 4.289 4.320 -0.001 0.000 0.203 134 K C 2.023 178.633 176.600 0.017 0.000 1.050 134 K CA 0.856 57.157 56.287 0.022 0.000 0.945 134 K CB 0.042 32.554 32.500 0.020 0.000 0.732 134 K HN 0.033 nan 8.250 nan 0.000 0.451 135 T N 1.421 115.986 114.554 0.020 0.000 2.857 135 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 135 T C 1.816 176.526 174.700 0.017 0.000 1.048 135 T CA 0.846 62.953 62.100 0.010 0.000 1.139 135 T CB -0.040 68.831 68.868 0.004 0.000 0.874 135 T HN 0.127 nan 8.240 nan 0.000 0.455 136 I N 0.647 121.233 120.570 0.028 0.000 2.286 136 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 136 I C 2.182 178.317 176.117 0.029 0.000 1.104 136 I CA 1.118 62.440 61.300 0.036 0.000 1.397 136 I CB -0.437 37.588 38.000 0.042 0.000 1.072 136 I HN 0.203 nan 8.210 nan 0.000 0.417 137 I N 1.162 121.746 120.570 0.023 0.000 2.118 137 I HA -0.331 3.839 4.170 -0.001 0.000 0.241 137 I C 2.060 178.186 176.117 0.014 0.000 1.070 137 I CA 1.576 62.886 61.300 0.017 0.000 1.327 137 I CB -0.590 37.419 38.000 0.014 0.000 1.034 137 I HN 0.332 nan 8.210 nan 0.000 0.405 138 N N 0.595 119.300 118.700 0.010 0.000 2.457 138 N HA 0.002 4.741 4.740 -0.001 0.000 0.180 138 N C 1.483 176.994 175.510 0.002 0.000 1.050 138 N CA 1.245 54.297 53.050 0.003 0.000 0.906 138 N CB 0.197 38.683 38.487 -0.002 0.000 0.968 138 N HN 0.374 nan 8.380 nan 0.000 0.445 139 A N -0.302 122.523 122.820 0.010 0.000 2.259 139 A HA 0.068 4.388 4.320 -0.001 0.000 0.213 139 A C 0.302 177.905 177.584 0.031 0.000 1.209 139 A CA -0.127 51.917 52.037 0.012 0.000 0.910 139 A CB 0.359 19.366 19.000 0.011 0.000 0.946 139 A HN -0.015 nan 8.150 nan 0.000 0.497 140 D N 0.461 120.884 120.400 0.039 0.000 2.411 140 D HA 0.275 4.914 4.640 -0.001 0.000 0.225 140 D C 0.906 177.230 176.300 0.040 0.000 1.156 140 D CA -0.086 53.946 54.000 0.053 0.000 0.874 140 D CB 0.765 41.598 40.800 0.056 0.000 1.034 140 D HN -0.051 nan 8.370 nan 0.000 0.502 141 K N 2.326 122.751 120.400 0.041 0.000 2.186 141 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 141 K C 1.013 177.633 176.600 0.033 0.000 1.052 141 K CA 0.690 56.995 56.287 0.030 0.000 0.965 141 K CB 0.009 32.522 32.500 0.023 0.000 0.746 141 K HN 0.521 nan 8.250 nan 0.000 0.457 142 D N -0.513 119.916 120.400 0.048 0.000 2.355 142 D HA 0.024 4.664 4.640 -0.001 0.000 0.218 142 D C 1.144 177.464 176.300 0.033 0.000 1.004 142 D CA 0.796 54.822 54.000 0.045 0.000 0.880 142 D CB -0.163 40.677 40.800 0.066 0.000 0.911 142 D HN 0.221 nan 8.370 nan 0.000 0.528 143 G N 1.695 110.515 108.800 0.033 0.000 2.168 143 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.263 143 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.263 143 G C 0.619 175.528 174.900 0.015 0.000 0.977 143 G CA 0.629 45.742 45.100 0.022 0.000 0.659 143 G HN 0.551 nan 8.290 nan 0.000 0.533 144 D N 0.012 120.423 120.400 0.017 0.000 2.378 144 D HA 0.307 4.946 4.640 -0.001 0.000 0.227 144 D C 1.937 178.235 176.300 -0.004 0.000 1.012 144 D CA 0.928 54.923 54.000 -0.008 0.000 0.905 144 D CB -0.795 39.979 40.800 -0.042 0.000 0.895 144 D HN 1.633 nan 8.370 nan 0.000 0.532 145 G N 0.638 109.448 108.800 0.018 0.000 2.179 145 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 145 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 145 G C 0.327 175.252 174.900 0.041 0.000 0.977 145 G CA 0.395 45.508 45.100 0.021 0.000 0.641 145 G HN 0.788 nan 8.290 nan 0.000 0.533 146 R N -0.697 119.842 120.500 0.064 0.000 2.867 146 R HA 0.835 5.174 4.340 -0.001 0.000 0.268 146 R C -1.006 175.412 176.300 0.197 0.000 1.014 146 R CA -1.232 54.939 56.100 0.119 0.000 0.946 146 R CB 1.424 31.791 30.300 0.112 0.000 1.208 146 R HN 0.214 nan 8.270 nan 0.000 0.477 147 I N 1.890 122.607 120.570 0.244 0.000 2.378 147 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 147 I C 0.437 176.763 176.117 0.348 0.000 0.992 147 I CA -0.685 60.775 61.300 0.268 0.000 1.154 147 I CB 2.140 40.267 38.000 0.212 0.000 1.315 147 I HN 0.869 nan 8.210 nan 0.000 0.448 148 S N 5.080 120.932 115.700 0.253 0.000 2.713 148 S HA 0.309 4.778 4.470 -0.001 0.000 0.277 148 S C 0.808 175.414 174.600 0.010 0.000 1.168 148 S CA -0.384 57.838 58.200 0.037 0.000 0.994 148 S CB 0.923 64.081 63.200 -0.071 0.000 1.054 148 S HN 0.590 nan 8.310 nan 0.000 0.555 149 F N 1.208 120.832 119.950 -0.543 0.000 2.186 149 F HA 0.049 4.576 4.527 -0.001 0.000 0.299 149 F C 2.169 177.842 175.800 -0.211 0.000 1.090 149 F CA 1.779 59.321 58.000 -0.764 0.000 1.307 149 F CB -0.572 37.858 39.000 -0.950 0.000 1.019 149 F HN 0.789 nan 8.300 nan 0.000 0.489 150 E N -0.045 120.043 120.200 -0.187 0.000 2.106 150 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 150 E C 2.004 178.527 176.600 -0.129 0.000 0.984 150 E CA 1.490 57.786 56.400 -0.175 0.000 0.806 150 E CB -0.205 29.463 29.700 -0.053 0.000 0.750 150 E HN 0.551 nan 8.360 nan 0.000 0.458 151 E N -0.209 119.971 120.200 -0.034 0.000 2.285 151 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 151 E C 1.564 178.186 176.600 0.038 0.000 0.997 151 E CA 0.363 56.774 56.400 0.017 0.000 0.845 151 E CB 0.006 29.755 29.700 0.081 0.000 0.782 151 E HN 0.197 nan 8.360 nan 0.000 0.491 152 F N 0.500 120.371 119.950 -0.132 0.000 2.149 152 F HA -0.124 4.402 4.527 -0.001 0.000 0.294 152 F C 1.995 177.674 175.800 -0.201 0.000 1.095 152 F CA 0.951 58.889 58.000 -0.103 0.000 1.276 152 F CB -0.227 38.782 39.000 0.016 0.000 1.023 152 F HN -0.021 nan 8.300 nan 0.000 0.480 153 C N 0.738 119.859 119.300 -0.298 0.000 2.432 153 C HA 0.056 4.516 4.460 -0.001 0.000 0.280 153 C C 3.058 177.882 174.990 -0.275 0.000 1.353 153 C CA 0.895 59.675 59.018 -0.397 0.000 1.766 153 C CB -1.902 25.516 27.740 -0.537 0.000 1.924 153 C HN 0.595 nan 8.230 nan 0.000 0.509 154 A N 0.058 122.755 122.820 -0.206 0.000 2.121 154 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 154 A C 2.085 179.585 177.584 -0.140 0.000 1.154 154 A CA 1.677 53.630 52.037 -0.140 0.000 0.679 154 A CB -0.252 18.692 19.000 -0.094 0.000 0.795 154 A HN 0.401 nan 8.150 nan 0.000 0.458 155 V N -0.504 119.295 119.914 -0.192 0.000 2.502 155 V HA -0.040 4.080 4.120 -0.001 0.000 0.234 155 V C 1.368 177.320 176.094 -0.237 0.000 1.072 155 V CA 1.310 63.493 62.300 -0.195 0.000 1.094 155 V CB -0.194 31.503 31.823 -0.210 0.000 0.761 155 V HN 0.440 nan 8.190 nan 0.000 0.489 156 V N -0.633 119.049 119.914 -0.387 0.000 2.224 156 V HA 0.724 4.844 4.120 -0.001 0.000 0.289 156 V C 0.904 176.844 176.094 -0.256 0.000 1.518 156 V CA 0.702 62.793 62.300 -0.349 0.000 1.533 156 V CB -0.354 31.176 31.823 -0.489 0.000 1.460 156 V HN 0.327 nan 8.190 nan 0.000 0.515 157 G N 1.578 110.276 108.800 -0.171 0.000 2.707 157 G HA2 0.240 4.200 3.960 -0.001 0.000 0.198 157 G HA3 0.240 4.200 3.960 -0.001 0.000 0.198 157 G C 1.166 176.035 174.900 -0.051 0.000 1.065 157 G CA 0.594 45.624 45.100 -0.116 0.000 0.763 157 G HN 0.711 nan 8.290 nan 0.000 0.625 158 G N 0.430 109.197 108.800 -0.055 0.000 2.443 158 G HA2 0.116 4.075 3.960 -0.001 0.000 0.219 158 G HA3 0.116 4.075 3.960 -0.001 0.000 0.219 158 G C 0.631 175.531 174.900 -0.001 0.000 1.131 158 G CA 0.359 45.444 45.100 -0.026 0.000 0.775 158 G HN 0.335 nan 8.290 nan 0.000 0.547 159 L N 0.910 122.130 121.223 -0.004 0.000 2.375 159 L HA 0.379 4.718 4.340 -0.001 0.000 0.271 159 L C -0.665 176.234 176.870 0.048 0.000 1.107 159 L CA -0.682 54.162 54.840 0.006 0.000 0.806 159 L CB 1.503 43.554 42.059 -0.013 0.000 1.146 159 L HN -0.102 nan 8.230 nan 0.000 0.447 160 D N 4.941 125.330 120.400 -0.019 0.000 2.845 160 D HA 0.112 4.752 4.640 -0.001 0.000 0.235 160 D C 1.219 177.388 176.300 -0.219 0.000 1.158 160 D CA 0.130 54.020 54.000 -0.183 0.000 0.990 160 D CB 0.276 40.951 40.800 -0.207 0.000 1.094 160 D HN 0.348 nan 8.370 nan 0.000 0.486 161 I N 1.079 121.621 120.570 -0.046 0.000 2.584 161 I HA -0.170 3.999 4.170 -0.001 0.000 0.255 161 I C 2.281 178.395 176.117 -0.006 0.000 1.145 161 I CA 0.804 62.109 61.300 0.009 0.000 1.462 161 I CB -0.613 37.444 38.000 0.095 0.000 1.102 161 I HN 0.387 nan 8.210 nan 0.000 0.433 162 H N 1.341 120.413 119.070 0.003 0.000 2.489 162 H HA -0.089 4.467 4.556 -0.001 0.000 0.293 162 H C 1.419 176.725 175.328 -0.037 0.000 1.066 162 H CA 0.797 56.832 56.048 -0.022 0.000 1.305 162 H CB -0.575 29.182 29.762 -0.010 0.000 1.386 162 H HN 0.307 nan 8.280 nan 0.000 0.551 163 K N 0.819 121.056 120.400 -0.272 0.000 2.366 163 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 163 K C 1.648 178.200 176.600 -0.081 0.000 1.044 163 K CA 0.525 56.714 56.287 -0.163 0.000 0.973 163 K CB 0.337 32.710 32.500 -0.211 0.000 0.767 163 K HN 0.279 nan 8.250 nan 0.000 0.475 164 K N 0.030 120.391 120.400 -0.064 0.000 2.353 164 K HA 0.212 4.532 4.320 -0.001 0.000 0.195 164 K C 0.693 177.300 176.600 0.011 0.000 1.031 164 K CA 0.098 56.374 56.287 -0.018 0.000 1.079 164 K CB 0.519 33.016 32.500 -0.007 0.000 0.857 164 K HN 0.037 nan 8.250 nan 0.000 0.535 165 M N 2.169 121.750 119.600 -0.032 0.000 3.533 165 M HA 0.147 4.627 4.480 -0.001 0.000 0.217 165 M C -0.841 175.392 176.300 -0.111 0.000 1.269 165 M CA 0.023 55.270 55.300 -0.087 0.000 1.435 165 M CB 0.126 32.528 32.600 -0.331 0.000 1.105 165 M HN -0.231 nan 8.290 nan 0.000 0.555 166 V N 1.009 120.943 119.914 0.033 0.000 2.555 166 V HA 0.667 4.786 4.120 -0.001 0.000 0.302 166 V C -0.104 176.049 176.094 0.100 0.000 1.038 166 V CA -0.906 61.422 62.300 0.047 0.000 0.887 166 V CB 2.198 34.027 31.823 0.011 0.000 0.991 166 V HN 0.328 nan 8.190 nan 0.000 0.434 167 V N -0.072 119.900 119.914 0.097 0.000 2.925 167 V HA 0.695 4.815 4.120 -0.001 0.000 0.311 167 V C -1.083 175.025 176.094 0.023 0.000 1.104 167 V CA -0.802 61.535 62.300 0.061 0.000 0.954 167 V CB 2.341 34.196 31.823 0.052 0.000 1.022 167 V HN 0.711 nan 8.190 nan 0.000 0.427 168 D N 1.975 122.383 120.400 0.014 0.000 2.198 168 D HA 0.641 5.281 4.640 -0.001 0.000 0.245 168 D C -0.088 176.211 176.300 -0.003 0.000 1.079 168 D CA 0.083 54.085 54.000 0.003 0.000 0.854 168 D CB 2.297 43.102 40.800 0.009 0.000 1.148 168 D HN 0.557 nan 8.370 nan 0.000 0.456 169 V N 0.000 119.903 119.914 -0.018 0.000 2.409 169 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 169 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 169 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 169 V HN 0.000 nan 8.190 nan 0.000 0.556