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 1iw8_1_F DATA FIRST_RESID 6 DATA SEQUENCE TGNDTTTKPD LYYLKNSEAI NSLALLPPPP AVGSIAFLND QAMYEQGRLL DATA SEQUENCE RNTERGKLAA EDANLSSGDV ANAFSGAFGS PITEKDAPAL HKLLTNMIED DATA SEQUENCE AGDLATRSAK DHYMRIRPFA FYGVSTcNTX XXXXXSKNGS YPSGHTSTGW DATA SEQUENCE ATALVLAEIN PQRQNEILKR GYELGQSRVI cGYHWQSDVD AARVVGSAVV DATA SEQUENCE ATLHTNPAFQ QQLQKAKAEF AQH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.691 174.700 -0.015 0.000 1.109 6 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 6 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 7 G N 1.283 110.069 108.800 -0.024 0.000 2.760 7 G HA2 0.110 4.070 3.960 0.001 0.000 0.540 7 G HA3 0.110 4.070 3.960 0.001 0.000 0.540 7 G C -0.843 174.008 174.900 -0.082 0.000 1.476 7 G CA -1.136 43.948 45.100 -0.026 0.000 0.949 7 G HN 0.632 nan 8.290 nan 0.000 0.633 8 N N 1.238 119.883 118.700 -0.092 0.000 2.344 8 N HA 0.452 5.192 4.740 0.001 0.000 0.236 8 N C 0.222 175.377 175.510 -0.592 0.000 1.279 8 N CA 1.263 54.166 53.050 -0.245 0.000 0.882 8 N CB 0.730 39.146 38.487 -0.118 0.000 1.110 8 N HN 0.877 nan 8.380 nan 0.000 0.436 9 D N -1.832 118.033 120.400 -0.892 0.000 2.992 9 D HA -0.027 4.614 4.640 0.001 0.000 0.349 9 D C 0.397 176.260 176.300 -0.729 0.000 1.393 9 D CA -0.501 52.859 54.000 -1.066 0.000 0.887 9 D CB 0.041 40.601 40.800 -0.399 0.000 1.447 9 D HN 0.318 nan 8.370 nan 0.000 0.524 10 T N -1.145 113.238 114.554 -0.285 0.000 2.803 10 T HA -0.109 4.241 4.350 0.001 0.000 0.269 10 T C 1.594 176.250 174.700 -0.072 0.000 1.052 10 T CA 2.973 65.034 62.100 -0.065 0.000 1.136 10 T CB -0.825 68.065 68.868 0.036 0.000 0.864 10 T HN 0.575 nan 8.240 nan 0.000 0.467 11 T N -1.999 112.495 114.554 -0.100 0.000 3.160 11 T HA 0.091 4.441 4.350 0.001 0.000 0.257 11 T C 1.466 176.123 174.700 -0.071 0.000 1.147 11 T CA 1.012 63.073 62.100 -0.066 0.000 1.064 11 T CB -0.140 68.694 68.868 -0.057 0.000 0.949 11 T HN 0.314 nan 8.240 nan 0.000 0.526 12 T N 0.618 115.109 114.554 -0.105 0.000 2.964 12 T HA 0.290 4.640 4.350 0.001 0.000 0.250 12 T C 0.451 175.130 174.700 -0.034 0.000 0.982 12 T CA -0.195 61.859 62.100 -0.077 0.000 0.959 12 T CB 0.439 69.242 68.868 -0.109 0.000 1.141 12 T HN 0.304 nan 8.240 nan 0.000 0.494 13 K N 1.757 122.143 120.400 -0.023 0.000 3.157 13 K HA 0.210 4.530 4.320 0.001 0.000 0.173 13 K C -2.402 174.257 176.600 0.098 0.000 1.127 13 K CA -1.344 54.987 56.287 0.073 0.000 0.849 13 K CB 1.886 34.500 32.500 0.191 0.000 1.038 13 K HN -0.007 nan 8.250 nan 0.000 0.603 14 P HA -0.197 nan 4.420 nan 0.000 0.224 14 P C -0.022 177.255 177.300 -0.037 0.000 1.142 14 P CA 1.209 64.313 63.100 0.006 0.000 0.778 14 P CB 0.374 32.073 31.700 -0.002 0.000 0.764 15 D N -1.356 119.034 120.400 -0.017 0.000 2.367 15 D HA 0.052 4.692 4.640 0.001 0.000 0.207 15 D C 1.532 177.777 176.300 -0.091 0.000 1.034 15 D CA 0.282 54.244 54.000 -0.063 0.000 0.861 15 D CB 0.358 41.142 40.800 -0.026 0.000 0.943 15 D HN 0.146 nan 8.370 nan 0.000 0.515 16 L N -0.610 120.597 121.223 -0.028 0.000 2.609 16 L HA 0.199 4.539 4.340 0.001 0.000 0.230 16 L C -0.074 176.645 176.870 -0.252 0.000 1.087 16 L CA 0.447 55.211 54.840 -0.127 0.000 0.874 16 L CB -0.326 41.669 42.059 -0.107 0.000 1.114 16 L HN -0.067 nan 8.230 nan 0.000 0.488 17 Y N -3.209 117.008 120.300 -0.139 0.000 2.536 17 Y HA 0.298 4.848 4.550 0.001 0.000 0.347 17 Y C 0.412 176.217 175.900 -0.159 0.000 1.000 17 Y CA -0.646 57.397 58.100 -0.095 0.000 1.051 17 Y CB 1.618 40.061 38.460 -0.029 0.000 1.259 17 Y HN -0.203 nan 8.280 nan 0.000 0.468 18 Y N -0.277 120.130 120.300 0.179 0.000 2.581 18 Y HA 0.237 4.788 4.550 0.001 0.000 0.271 18 Y C 0.074 176.030 175.900 0.092 0.000 1.100 18 Y CA 0.111 58.281 58.100 0.117 0.000 1.281 18 Y CB 0.650 39.169 38.460 0.099 0.000 1.237 18 Y HN 0.288 nan 8.280 nan 0.000 0.514 19 L N 0.522 121.899 121.223 0.256 0.000 2.416 19 L HA 0.369 4.709 4.340 0.001 0.000 0.263 19 L C -0.047 176.875 176.870 0.086 0.000 1.065 19 L CA -0.961 53.967 54.840 0.147 0.000 0.798 19 L CB 0.730 42.856 42.059 0.111 0.000 1.267 19 L HN -0.042 nan 8.230 nan 0.000 0.467 20 K N 0.502 120.925 120.400 0.039 0.000 2.123 20 K HA 0.328 4.648 4.320 0.001 0.000 0.248 20 K C 0.801 177.396 176.600 -0.009 0.000 0.969 20 K CA -0.851 55.431 56.287 -0.010 0.000 0.882 20 K CB 1.050 33.546 32.500 -0.006 0.000 1.080 20 K HN 0.303 nan 8.250 nan 0.000 0.441 21 N N 0.847 119.525 118.700 -0.037 0.000 2.091 21 N HA -0.193 4.547 4.740 0.001 0.000 0.193 21 N C 1.538 177.046 175.510 -0.003 0.000 1.021 21 N CA 2.018 55.056 53.050 -0.021 0.000 0.862 21 N CB -0.414 38.052 38.487 -0.034 0.000 1.018 21 N HN 0.625 nan 8.380 nan 0.000 0.429 22 S N 0.082 115.779 115.700 -0.005 0.000 2.547 22 S HA -0.011 4.459 4.470 0.001 0.000 0.235 22 S C 1.241 175.844 174.600 0.005 0.000 0.980 22 S CA 0.643 58.843 58.200 -0.001 0.000 0.941 22 S CB -0.144 63.054 63.200 -0.003 0.000 0.763 22 S HN 0.376 nan 8.310 nan 0.000 0.532 23 E N 0.894 121.101 120.200 0.011 0.000 2.481 23 E HA 0.404 4.754 4.350 0.001 0.000 0.198 23 E C 0.497 177.108 176.600 0.018 0.000 1.027 23 E CA -0.049 56.360 56.400 0.014 0.000 0.900 23 E CB 0.514 30.226 29.700 0.021 0.000 0.993 23 E HN 0.647 nan 8.360 nan 0.000 0.482 24 A N 1.502 124.335 122.820 0.022 0.000 2.407 24 A HA 0.214 4.535 4.320 0.001 0.000 0.248 24 A C 0.199 177.793 177.584 0.018 0.000 1.082 24 A CA -0.403 51.650 52.037 0.028 0.000 0.785 24 A CB 0.295 19.318 19.000 0.038 0.000 1.020 24 A HN 0.067 nan 8.150 nan 0.000 0.489 25 I N 2.170 122.750 120.570 0.017 0.000 2.588 25 I HA -0.013 4.158 4.170 0.001 0.000 0.283 25 I C 0.598 176.723 176.117 0.013 0.000 1.119 25 I CA 0.029 61.336 61.300 0.012 0.000 1.419 25 I CB 0.238 38.244 38.000 0.011 0.000 1.394 25 I HN 0.647 nan 8.210 nan 0.000 0.562 26 N N 4.317 123.022 118.700 0.008 0.000 2.663 26 N HA -0.001 4.740 4.740 0.001 0.000 0.250 26 N C 1.196 176.713 175.510 0.010 0.000 1.129 26 N CA 0.065 53.118 53.050 0.005 0.000 0.995 26 N CB 0.519 39.004 38.487 -0.003 0.000 1.324 26 N HN 0.583 nan 8.380 nan 0.000 0.512 27 S N 3.165 118.875 115.700 0.017 0.000 2.400 27 S HA -0.151 4.319 4.470 0.001 0.000 0.232 27 S C 1.913 176.545 174.600 0.054 0.000 1.025 27 S CA 0.426 58.642 58.200 0.027 0.000 0.993 27 S CB -0.309 62.904 63.200 0.021 0.000 0.808 27 S HN 0.577 nan 8.310 nan 0.000 0.478 28 L N 0.875 122.118 121.223 0.033 0.000 2.083 28 L HA -0.071 4.270 4.340 0.001 0.000 0.209 28 L C 2.784 179.663 176.870 0.014 0.000 1.083 28 L CA 1.691 56.538 54.840 0.011 0.000 0.752 28 L CB -0.790 41.198 42.059 -0.117 0.000 0.899 28 L HN 0.535 nan 8.230 nan 0.000 0.433 29 A N -1.032 121.789 122.820 0.000 0.000 2.072 29 A HA -0.056 4.264 4.320 0.001 0.000 0.216 29 A C 2.130 179.730 177.584 0.026 0.000 1.156 29 A CA 0.467 52.506 52.037 0.004 0.000 0.701 29 A CB -0.207 18.787 19.000 -0.009 0.000 0.816 29 A HN 0.446 nan 8.150 nan 0.000 0.458 30 L N -0.616 120.627 121.223 0.034 0.000 2.049 30 L HA 0.101 4.441 4.340 0.001 0.000 0.203 30 L C -0.007 176.895 176.870 0.053 0.000 1.074 30 L CA 0.573 55.433 54.840 0.034 0.000 0.749 30 L CB -0.141 41.933 42.059 0.025 0.000 0.907 30 L HN 0.219 nan 8.230 nan 0.000 0.439 31 L N 1.167 122.438 121.223 0.080 0.000 2.397 31 L HA 0.240 4.580 4.340 0.001 0.000 0.271 31 L C -1.747 175.220 176.870 0.162 0.000 1.148 31 L CA -1.744 53.167 54.840 0.119 0.000 0.825 31 L CB -0.183 41.962 42.059 0.143 0.000 1.117 31 L HN 0.041 nan 8.230 nan 0.000 0.456 32 P HA 0.321 nan 4.420 nan 0.000 0.276 32 P C -2.751 174.592 177.300 0.071 0.000 1.252 32 P CA -1.444 61.711 63.100 0.091 0.000 0.802 32 P CB 0.087 31.815 31.700 0.047 0.000 1.035 33 P HA 0.195 nan 4.420 nan 0.000 0.272 33 P C -2.307 174.628 177.300 -0.608 0.000 1.240 33 P CA -1.371 61.511 63.100 -0.364 0.000 0.791 33 P CB -0.942 30.657 31.700 -0.169 0.000 0.978 34 P HA 0.249 nan 4.420 nan 0.000 0.274 34 P C -2.478 174.477 177.300 -0.574 0.000 1.231 34 P CA -1.588 60.840 63.100 -1.121 0.000 0.790 34 P CB -1.140 29.679 31.700 -1.469 0.000 0.951 35 P HA 0.076 nan 4.420 nan 0.000 0.262 35 P C -0.280 176.824 177.300 -0.328 0.000 1.182 35 P CA 0.515 63.465 63.100 -0.250 0.000 0.761 35 P CB 0.019 31.642 31.700 -0.129 0.000 0.795 36 A N 3.747 126.399 122.820 -0.279 0.000 2.354 36 A HA 0.343 4.663 4.320 0.001 0.000 0.269 36 A C 0.114 177.451 177.584 -0.411 0.000 1.109 36 A CA -0.649 51.188 52.037 -0.334 0.000 0.800 36 A CB 0.453 19.326 19.000 -0.213 0.000 1.045 36 A HN 0.486 nan 8.150 nan 0.000 0.489 37 V N 2.977 122.513 119.914 -0.630 0.000 2.529 37 V HA 0.495 4.615 4.120 0.001 0.000 0.292 37 V C 1.087 177.041 176.094 -0.232 0.000 1.028 37 V CA 1.631 63.525 62.300 -0.676 0.000 1.074 37 V CB 0.236 31.650 31.823 -0.682 0.000 0.958 37 V HN 2.294 nan 8.190 nan 0.000 0.481 38 G N 3.827 112.590 108.800 -0.062 0.000 2.229 38 G HA2 -0.156 3.804 3.960 0.001 0.000 0.189 38 G HA3 -0.156 3.804 3.960 0.001 0.000 0.189 38 G C 0.222 175.119 174.900 -0.006 0.000 1.000 38 G CA 0.313 45.401 45.100 -0.020 0.000 0.663 38 G HN 1.796 nan 8.290 nan 0.000 0.493 39 S N -0.430 115.270 115.700 0.000 0.000 2.690 39 S HA 0.760 5.231 4.470 0.001 0.000 0.291 39 S C 1.434 176.048 174.600 0.024 0.000 1.138 39 S CA -0.312 57.887 58.200 -0.002 0.000 1.013 39 S CB 1.851 65.032 63.200 -0.031 0.000 1.053 39 S HN 0.255 nan 8.310 nan 0.000 0.539 40 I N 0.992 121.563 120.570 0.002 0.000 2.439 40 I HA -0.067 4.103 4.170 0.001 0.000 0.251 40 I C 2.786 178.892 176.117 -0.017 0.000 1.139 40 I CA 1.222 62.519 61.300 -0.005 0.000 1.438 40 I CB -0.764 37.230 38.000 -0.009 0.000 1.085 40 I HN 0.855 nan 8.210 nan 0.000 0.427 41 A N 0.918 123.728 122.820 -0.017 0.000 1.902 41 A HA -0.258 4.063 4.320 0.001 0.000 0.217 41 A C 2.220 179.777 177.584 -0.046 0.000 1.181 41 A CA 1.459 53.477 52.037 -0.032 0.000 0.623 41 A CB -0.932 18.046 19.000 -0.037 0.000 0.818 41 A HN 0.442 nan 8.150 nan 0.000 0.443 42 F N 0.002 119.836 119.950 -0.193 0.000 2.216 42 F HA -0.095 4.432 4.527 0.001 0.000 0.300 42 F C 1.758 177.424 175.800 -0.224 0.000 1.085 42 F CA 1.300 59.125 58.000 -0.293 0.000 1.326 42 F CB -0.308 38.483 39.000 -0.349 0.000 1.027 42 F HN 0.185 nan 8.300 nan 0.000 0.497 43 L N 0.815 121.920 121.223 -0.197 0.000 2.127 43 L HA -0.232 4.108 4.340 0.001 0.000 0.211 43 L C 2.063 178.809 176.870 -0.206 0.000 1.089 43 L CA 1.984 56.701 54.840 -0.205 0.000 0.757 43 L CB -1.199 40.823 42.059 -0.062 0.000 0.899 43 L HN 0.218 nan 8.230 nan 0.000 0.434 44 N N -0.825 117.781 118.700 -0.157 0.000 2.216 44 N HA -0.180 4.560 4.740 0.001 0.000 0.183 44 N C 1.574 177.019 175.510 -0.109 0.000 1.017 44 N CA 1.305 54.296 53.050 -0.098 0.000 0.861 44 N CB -0.108 38.347 38.487 -0.054 0.000 0.986 44 N HN 0.288 nan 8.380 nan 0.000 0.428 45 D N 0.329 120.604 120.400 -0.207 0.000 2.104 45 D HA -0.149 4.491 4.640 0.001 0.000 0.194 45 D C 1.816 178.103 176.300 -0.022 0.000 0.994 45 D CA 0.982 54.908 54.000 -0.123 0.000 0.830 45 D CB -0.205 40.397 40.800 -0.330 0.000 0.959 45 D HN 0.475 nan 8.370 nan 0.000 0.452 46 Q N 0.152 119.760 119.800 -0.320 0.000 2.096 46 Q HA -0.116 4.224 4.340 0.001 0.000 0.204 46 Q C 2.224 178.296 176.000 0.121 0.000 0.982 46 Q CA 1.462 57.239 55.803 -0.042 0.000 0.850 46 Q CB -0.142 28.454 28.738 -0.237 0.000 0.901 46 Q HN 0.217 nan 8.270 nan 0.000 0.422 47 A N 0.662 123.493 122.820 0.018 0.000 1.933 47 A HA -0.176 4.144 4.320 0.001 0.000 0.218 47 A C 2.012 179.630 177.584 0.057 0.000 1.175 47 A CA 1.280 53.340 52.037 0.038 0.000 0.628 47 A CB -0.313 18.689 19.000 0.003 0.000 0.814 47 A HN 0.237 nan 8.150 nan 0.000 0.444 48 M N -1.867 117.778 119.600 0.075 0.000 2.229 48 M HA -0.059 4.421 4.480 0.001 0.000 0.264 48 M C 2.081 178.439 176.300 0.096 0.000 1.063 48 M CA 1.115 56.461 55.300 0.077 0.000 1.114 48 M CB -1.489 31.167 32.600 0.093 0.000 1.387 48 M HN 0.683 nan 8.290 nan 0.000 0.420 49 Y N 1.851 122.183 120.300 0.054 0.000 2.181 49 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 49 Y C 2.148 178.014 175.900 -0.056 0.000 1.146 49 Y CA 1.652 59.761 58.100 0.015 0.000 1.164 49 Y CB 0.005 38.508 38.460 0.071 0.000 0.982 49 Y HN 0.187 nan 8.280 nan 0.000 0.515 50 E N 0.247 120.412 120.200 -0.058 0.000 2.077 50 E HA -0.258 4.092 4.350 0.001 0.000 0.193 50 E C 2.080 178.574 176.600 -0.177 0.000 0.989 50 E CA 1.439 57.741 56.400 -0.165 0.000 0.800 50 E CB -0.436 29.258 29.700 -0.011 0.000 0.746 50 E HN 0.550 nan 8.360 nan 0.000 0.452 51 Q N 0.679 120.420 119.800 -0.098 0.000 2.084 51 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 51 Q C 2.126 178.055 176.000 -0.119 0.000 0.978 51 Q CA 2.051 57.805 55.803 -0.081 0.000 0.844 51 Q CB -0.841 27.875 28.738 -0.037 0.000 0.898 51 Q HN 0.273 nan 8.270 nan 0.000 0.426 52 G N 0.194 108.906 108.800 -0.148 0.000 2.418 52 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 52 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 52 G C 1.539 176.303 174.900 -0.227 0.000 1.158 52 G CA 0.719 45.721 45.100 -0.164 0.000 0.771 52 G HN 0.342 nan 8.290 nan 0.000 0.545 53 R N -0.296 119.991 120.500 -0.355 0.000 2.083 53 R HA 0.046 4.387 4.340 0.001 0.000 0.237 53 R C 2.538 178.715 176.300 -0.205 0.000 1.137 53 R CA 1.082 56.970 56.100 -0.354 0.000 0.951 53 R CB -0.336 29.665 30.300 -0.498 0.000 0.851 53 R HN 0.377 nan 8.270 nan 0.000 0.434 54 L N 0.336 121.460 121.223 -0.165 0.000 2.376 54 L HA -0.132 4.208 4.340 0.001 0.000 0.219 54 L C 1.820 178.637 176.870 -0.088 0.000 1.133 54 L CA 0.226 55.002 54.840 -0.107 0.000 0.816 54 L CB -0.133 41.876 42.059 -0.084 0.000 0.933 54 L HN 0.194 nan 8.230 nan 0.000 0.449 55 L N -0.530 120.635 121.223 -0.097 0.000 2.341 55 L HA -0.016 4.324 4.340 0.001 0.000 0.214 55 L C 2.436 179.259 176.870 -0.079 0.000 1.115 55 L CA 1.174 55.968 54.840 -0.076 0.000 0.820 55 L CB -0.576 41.441 42.059 -0.071 0.000 0.944 55 L HN 0.046 nan 8.230 nan 0.000 0.452 56 R N -0.334 120.106 120.500 -0.100 0.000 2.185 56 R HA -0.160 4.180 4.340 0.001 0.000 0.247 56 R C 1.402 177.659 176.300 -0.072 0.000 1.159 56 R CA 1.224 57.267 56.100 -0.096 0.000 0.988 56 R CB -0.217 30.016 30.300 -0.112 0.000 0.871 56 R HN 0.364 nan 8.270 nan 0.000 0.458 57 N N -0.328 118.334 118.700 -0.063 0.000 2.280 57 N HA -0.029 4.712 4.740 0.001 0.000 0.192 57 N C 0.237 175.723 175.510 -0.040 0.000 1.109 57 N CA 0.654 53.675 53.050 -0.048 0.000 0.855 57 N CB 0.499 38.961 38.487 -0.043 0.000 0.974 57 N HN 0.315 nan 8.380 nan 0.000 0.482 58 T N -2.012 112.517 114.554 -0.042 0.000 2.867 58 T HA 0.261 4.612 4.350 0.001 0.000 0.286 58 T C 1.286 175.967 174.700 -0.032 0.000 1.022 58 T CA -0.399 61.680 62.100 -0.034 0.000 0.933 58 T CB 1.364 70.213 68.868 -0.033 0.000 1.280 58 T HN -0.205 nan 8.240 nan 0.000 0.566 59 E N 0.003 120.188 120.200 -0.025 0.000 2.072 59 E HA -0.098 4.252 4.350 0.001 0.000 0.191 59 E C 2.246 178.830 176.600 -0.026 0.000 0.985 59 E CA 0.901 57.287 56.400 -0.023 0.000 0.801 59 E CB -0.371 29.320 29.700 -0.017 0.000 0.750 59 E HN 0.557 nan 8.360 nan 0.000 0.452 60 R N 0.851 121.336 120.500 -0.026 0.000 2.127 60 R HA -0.094 4.247 4.340 0.001 0.000 0.238 60 R C 2.162 178.438 176.300 -0.040 0.000 1.134 60 R CA 1.706 57.790 56.100 -0.027 0.000 0.975 60 R CB -1.051 29.235 30.300 -0.023 0.000 0.865 60 R HN 0.223 nan 8.270 nan 0.000 0.447 61 G N 0.167 108.938 108.800 -0.048 0.000 2.421 61 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 61 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 61 G C 1.387 176.250 174.900 -0.063 0.000 1.143 61 G CA 0.689 45.751 45.100 -0.064 0.000 0.784 61 G HN 0.435 nan 8.290 nan 0.000 0.541 62 K N -0.127 120.244 120.400 -0.048 0.000 2.002 62 K HA -0.037 4.283 4.320 0.001 0.000 0.209 62 K C 2.390 178.964 176.600 -0.043 0.000 1.048 62 K CA 1.225 57.487 56.287 -0.042 0.000 0.930 62 K CB -0.308 32.173 32.500 -0.031 0.000 0.714 62 K HN 0.214 nan 8.250 nan 0.000 0.438 63 L N 1.278 122.479 121.223 -0.038 0.000 2.079 63 L HA -0.123 4.217 4.340 0.001 0.000 0.210 63 L C 2.218 179.058 176.870 -0.049 0.000 1.081 63 L CA 2.105 56.924 54.840 -0.035 0.000 0.752 63 L CB -0.742 41.301 42.059 -0.026 0.000 0.896 63 L HN 0.283 nan 8.230 nan 0.000 0.433 64 A N -0.356 122.425 122.820 -0.064 0.000 1.877 64 A HA -0.136 4.184 4.320 0.001 0.000 0.216 64 A C 2.488 179.996 177.584 -0.127 0.000 1.186 64 A CA 2.022 54.001 52.037 -0.096 0.000 0.620 64 A CB -1.297 17.637 19.000 -0.110 0.000 0.822 64 A HN 0.591 nan 8.150 nan 0.000 0.443 65 A N -0.262 122.490 122.820 -0.112 0.000 1.908 65 A HA -0.209 4.111 4.320 0.001 0.000 0.218 65 A C 1.919 179.454 177.584 -0.080 0.000 1.181 65 A CA 1.804 53.775 52.037 -0.111 0.000 0.627 65 A CB -0.574 18.378 19.000 -0.080 0.000 0.818 65 A HN 0.668 nan 8.150 nan 0.000 0.445 66 E N -0.225 119.941 120.200 -0.057 0.000 2.077 66 E HA -0.176 4.175 4.350 0.001 0.000 0.193 66 E C 1.393 177.976 176.600 -0.029 0.000 0.989 66 E CA 1.140 57.520 56.400 -0.033 0.000 0.800 66 E CB -0.212 29.474 29.700 -0.023 0.000 0.746 66 E HN 0.523 nan 8.360 nan 0.000 0.452 67 D N 0.445 120.820 120.400 -0.042 0.000 2.218 67 D HA -0.102 4.539 4.640 0.001 0.000 0.204 67 D C 1.701 177.964 176.300 -0.063 0.000 0.976 67 D CA 0.972 54.957 54.000 -0.025 0.000 0.853 67 D CB -0.123 40.666 40.800 -0.019 0.000 0.939 67 D HN 0.153 nan 8.370 nan 0.000 0.481 68 A N 0.362 123.114 122.820 -0.114 0.000 2.119 68 A HA -0.101 4.219 4.320 0.001 0.000 0.217 68 A C 1.891 179.489 177.584 0.023 0.000 1.153 68 A CA 0.829 52.799 52.037 -0.113 0.000 0.692 68 A CB -0.598 18.215 19.000 -0.310 0.000 0.799 68 A HN 0.218 nan 8.150 nan 0.000 0.458 69 N N -0.852 117.851 118.700 0.005 0.000 2.354 69 N HA 0.046 4.786 4.740 0.001 0.000 0.179 69 N C -0.583 174.952 175.510 0.042 0.000 1.021 69 N CA -0.277 52.789 53.050 0.027 0.000 0.887 69 N CB -0.082 38.414 38.487 0.015 0.000 0.974 69 N HN 0.247 nan 8.380 nan 0.000 0.437 70 L N 1.902 123.156 121.223 0.051 0.000 2.584 70 L HA -0.025 4.315 4.340 0.001 0.000 0.272 70 L C 0.738 177.692 176.870 0.140 0.000 1.195 70 L CA 0.404 55.309 54.840 0.109 0.000 0.920 70 L CB 0.096 42.262 42.059 0.178 0.000 1.173 70 L HN 0.084 nan 8.230 nan 0.000 0.489 71 S N 1.244 117.018 115.700 0.124 0.000 2.693 71 S HA 0.356 4.827 4.470 0.001 0.000 0.276 71 S C 1.322 176.012 174.600 0.150 0.000 1.192 71 S CA -0.359 57.914 58.200 0.121 0.000 0.994 71 S CB 1.225 64.470 63.200 0.076 0.000 1.012 71 S HN 0.520 nan 8.310 nan 0.000 0.550 72 S N 1.100 116.877 115.700 0.128 0.000 2.392 72 S HA -0.107 4.363 4.470 0.001 0.000 0.232 72 S C 1.980 176.604 174.600 0.041 0.000 1.041 72 S CA 1.736 59.983 58.200 0.078 0.000 1.026 72 S CB -1.193 62.027 63.200 0.032 0.000 0.845 72 S HN 0.971 nan 8.310 nan 0.000 0.465 73 G N 1.150 109.976 108.800 0.044 0.000 2.471 73 G HA2 -0.133 3.827 3.960 0.001 0.000 0.219 73 G HA3 -0.133 3.827 3.960 0.001 0.000 0.219 73 G C 0.811 175.746 174.900 0.059 0.000 1.125 73 G CA 0.665 45.785 45.100 0.035 0.000 0.775 73 G HN 0.466 nan 8.290 nan 0.000 0.548 74 D N 0.249 120.699 120.400 0.083 0.000 2.349 74 D HA 0.029 4.669 4.640 0.001 0.000 0.215 74 D C 2.512 178.876 176.300 0.108 0.000 1.016 74 D CA -0.015 54.044 54.000 0.098 0.000 0.870 74 D CB 0.416 41.273 40.800 0.096 0.000 0.917 74 D HN 0.183 nan 8.370 nan 0.000 0.524 75 V N 2.021 121.998 119.914 0.104 0.000 2.282 75 V HA -0.304 3.817 4.120 0.001 0.000 0.249 75 V C 2.714 178.930 176.094 0.204 0.000 1.057 75 V CA 2.061 64.441 62.300 0.134 0.000 1.032 75 V CB -0.770 31.094 31.823 0.068 0.000 0.645 75 V HN 0.209 nan 8.190 nan 0.000 0.447 76 A N 0.273 123.147 122.820 0.091 0.000 1.865 76 A HA -0.316 4.004 4.320 0.001 0.000 0.217 76 A C 2.221 179.894 177.584 0.147 0.000 1.191 76 A CA 2.225 54.291 52.037 0.049 0.000 0.623 76 A CB -0.910 18.007 19.000 -0.139 0.000 0.826 76 A HN 0.620 nan 8.150 nan 0.000 0.444 77 N N 0.465 119.248 118.700 0.138 0.000 2.364 77 N HA -0.090 4.650 4.740 0.001 0.000 0.183 77 N C 1.636 177.233 175.510 0.144 0.000 1.022 77 N CA 1.086 54.226 53.050 0.149 0.000 0.883 77 N CB -0.194 38.377 38.487 0.140 0.000 0.965 77 N HN 0.382 nan 8.380 nan 0.000 0.438 78 A N -0.521 122.382 122.820 0.139 0.000 2.216 78 A HA -0.005 4.316 4.320 0.001 0.000 0.214 78 A C 1.052 178.607 177.584 -0.047 0.000 1.160 78 A CA 0.455 52.513 52.037 0.034 0.000 0.725 78 A CB -0.543 18.446 19.000 -0.019 0.000 0.784 78 A HN 0.323 nan 8.150 nan 0.000 0.472 79 F N -0.758 119.216 119.950 0.039 0.000 2.695 79 F HA 0.103 4.630 4.527 0.000 0.000 0.303 79 F C 2.158 178.027 175.800 0.116 0.000 1.091 79 F CA 0.411 58.445 58.000 0.057 0.000 1.300 79 F CB 0.110 39.109 39.000 -0.002 0.000 1.071 79 F HN 0.094 nan 8.300 nan 0.000 0.578 80 S N 0.342 116.193 115.700 0.253 0.000 2.365 80 S HA -0.209 4.262 4.470 0.001 0.000 0.225 80 S C 2.561 177.301 174.600 0.233 0.000 1.039 80 S CA 1.589 59.941 58.200 0.252 0.000 1.033 80 S CB -0.964 62.342 63.200 0.177 0.000 0.887 80 S HN 0.535 nan 8.310 nan 0.000 0.447 81 G N 1.344 110.238 108.800 0.156 0.000 2.459 81 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 81 G HA3 -0.099 3.862 3.960 0.001 0.000 0.217 81 G C 1.578 176.564 174.900 0.143 0.000 1.183 81 G CA 1.006 46.178 45.100 0.120 0.000 0.776 81 G HN 0.606 nan 8.290 nan 0.000 0.552 82 A N -0.014 122.909 122.820 0.172 0.000 1.930 82 A HA 0.138 4.459 4.320 0.001 0.000 0.217 82 A C 2.209 179.945 177.584 0.253 0.000 1.175 82 A CA 1.347 53.500 52.037 0.194 0.000 0.627 82 A CB -0.511 18.623 19.000 0.224 0.000 0.815 82 A HN 0.393 nan 8.150 nan 0.000 0.443 83 F N -0.064 119.976 119.950 0.149 0.000 2.186 83 F HA 0.130 4.658 4.527 0.001 0.000 0.299 83 F C 1.837 177.714 175.800 0.128 0.000 1.090 83 F CA 1.664 59.735 58.000 0.120 0.000 1.307 83 F CB 0.179 39.251 39.000 0.121 0.000 1.019 83 F HN 0.414 nan 8.300 nan 0.000 0.489 84 G N -0.233 108.656 108.800 0.148 0.000 2.184 84 G HA2 -0.162 3.799 3.960 0.001 0.000 0.206 84 G HA3 -0.162 3.799 3.960 0.001 0.000 0.206 84 G C -0.101 174.859 174.900 0.099 0.000 0.995 84 G CA 0.118 45.251 45.100 0.054 0.000 0.651 84 G HN 0.838 nan 8.290 nan 0.000 0.511 85 S N -0.569 115.266 115.700 0.225 0.000 2.552 85 S HA 0.726 5.196 4.470 0.001 0.000 0.272 85 S C -3.300 171.479 174.600 0.299 0.000 1.150 85 S CA -0.914 57.428 58.200 0.237 0.000 0.849 85 S CB 2.792 66.138 63.200 0.244 0.000 1.113 85 S HN 0.395 nan 8.310 nan 0.000 0.458 86 P HA 0.209 nan 4.420 nan 0.000 0.263 86 P C -0.804 176.609 177.300 0.189 0.000 1.195 86 P CA 0.079 63.279 63.100 0.167 0.000 0.762 86 P CB 0.104 31.866 31.700 0.103 0.000 0.799 87 I N 4.344 125.016 120.570 0.169 0.000 2.317 87 I HA 0.157 4.328 4.170 0.001 0.000 0.286 87 I C 0.822 177.048 176.117 0.182 0.000 1.119 87 I CA -0.011 61.370 61.300 0.136 0.000 1.228 87 I CB 0.262 38.281 38.000 0.033 0.000 1.476 87 I HN 0.364 nan 8.210 nan 0.000 0.514 88 T N -0.950 113.687 114.554 0.138 0.000 2.901 88 T HA 0.277 4.628 4.350 0.001 0.000 0.293 88 T C 0.740 175.359 174.700 -0.135 0.000 1.084 88 T CA -0.773 61.348 62.100 0.034 0.000 1.008 88 T CB 2.419 71.283 68.868 -0.006 0.000 1.170 88 T HN 0.485 nan 8.240 nan 0.000 0.509 89 E N 0.388 120.268 120.200 -0.533 0.000 2.118 89 E HA -0.192 4.158 4.350 0.001 0.000 0.195 89 E C 1.364 177.870 176.600 -0.155 0.000 0.992 89 E CA 1.200 57.326 56.400 -0.456 0.000 0.804 89 E CB 0.011 29.394 29.700 -0.530 0.000 0.741 89 E HN 0.525 nan 8.360 nan 0.000 0.458 90 K N 0.538 120.866 120.400 -0.119 0.000 2.167 90 K HA -0.030 4.290 4.320 0.001 0.000 0.203 90 K C 1.390 177.969 176.600 -0.035 0.000 1.052 90 K CA 1.312 57.563 56.287 -0.060 0.000 0.956 90 K CB 0.253 32.722 32.500 -0.052 0.000 0.735 90 K HN 0.164 nan 8.250 nan 0.000 0.451 91 D N -0.976 119.413 120.400 -0.019 0.000 2.366 91 D HA 0.135 4.775 4.640 0.001 0.000 0.205 91 D C -0.304 176.023 176.300 0.046 0.000 1.022 91 D CA 0.446 54.438 54.000 -0.013 0.000 0.868 91 D CB 0.814 41.621 40.800 0.011 0.000 0.953 91 D HN 0.089 nan 8.370 nan 0.000 0.514 92 A N 1.487 124.367 122.820 0.099 0.000 3.330 92 A HA 0.241 4.561 4.320 0.001 0.000 0.256 92 A C -2.053 175.619 177.584 0.147 0.000 1.185 92 A CA -0.680 51.471 52.037 0.191 0.000 0.940 92 A CB 0.761 19.904 19.000 0.237 0.000 1.397 92 A HN -0.189 nan 8.150 nan 0.000 0.678 93 P HA -0.198 nan 4.420 nan 0.000 0.218 93 P C 1.558 178.921 177.300 0.104 0.000 1.148 93 P CA 1.929 65.080 63.100 0.085 0.000 0.822 93 P CB 0.273 32.002 31.700 0.047 0.000 0.784 94 A N 0.140 123.014 122.820 0.090 0.000 1.858 94 A HA -0.158 4.163 4.320 0.001 0.000 0.216 94 A C 2.278 179.883 177.584 0.034 0.000 1.190 94 A CA 1.631 53.700 52.037 0.053 0.000 0.617 94 A CB -1.649 17.374 19.000 0.038 0.000 0.827 94 A HN 0.192 nan 8.150 nan 0.000 0.443 95 L N -0.825 120.427 121.223 0.048 0.000 2.056 95 L HA -0.151 4.190 4.340 0.001 0.000 0.207 95 L C 2.363 179.222 176.870 -0.018 0.000 1.078 95 L CA 2.564 57.394 54.840 -0.016 0.000 0.749 95 L CB -0.900 41.149 42.059 -0.017 0.000 0.901 95 L HN 0.634 nan 8.230 nan 0.000 0.433 96 H N -0.399 118.651 119.070 -0.033 0.000 2.421 96 H HA -0.155 4.401 4.556 0.000 0.000 0.298 96 H C 2.028 177.343 175.328 -0.021 0.000 1.087 96 H CA 1.496 57.526 56.048 -0.029 0.000 1.330 96 H CB 0.362 30.122 29.762 -0.003 0.000 1.388 96 H HN 0.247 nan 8.280 nan 0.000 0.526 97 K N 0.785 121.238 120.400 0.088 0.000 2.062 97 K HA -0.089 4.232 4.320 0.001 0.000 0.205 97 K C 2.388 178.992 176.600 0.006 0.000 1.051 97 K CA 0.558 56.876 56.287 0.051 0.000 0.941 97 K CB -0.460 32.079 32.500 0.065 0.000 0.719 97 K HN 0.274 nan 8.250 nan 0.000 0.440 98 L N 1.710 122.929 121.223 -0.005 0.000 1.970 98 L HA -0.176 4.164 4.340 0.001 0.000 0.212 98 L C 2.196 179.103 176.870 0.060 0.000 1.071 98 L CA 1.681 56.530 54.840 0.015 0.000 0.751 98 L CB -0.666 41.314 42.059 -0.132 0.000 0.889 98 L HN 0.129 nan 8.230 nan 0.000 0.432 99 L N -1.336 119.846 121.223 -0.069 0.000 2.083 99 L HA -0.177 4.164 4.340 0.001 0.000 0.209 99 L C 2.300 179.106 176.870 -0.107 0.000 1.083 99 L CA 1.585 56.366 54.840 -0.099 0.000 0.752 99 L CB -1.172 40.763 42.059 -0.207 0.000 0.899 99 L HN 0.295 nan 8.230 nan 0.000 0.433 100 T N -1.131 113.319 114.554 -0.172 0.000 2.857 100 T HA -0.160 4.190 4.350 0.001 0.000 0.266 100 T C 1.637 176.257 174.700 -0.133 0.000 1.048 100 T CA 1.358 63.356 62.100 -0.170 0.000 1.139 100 T CB -0.321 68.428 68.868 -0.198 0.000 0.874 100 T HN 0.353 nan 8.240 nan 0.000 0.455 101 N N 0.734 119.350 118.700 -0.141 0.000 2.515 101 N HA 0.044 4.784 4.740 0.001 0.000 0.185 101 N C 1.688 176.995 175.510 -0.338 0.000 1.109 101 N CA 0.300 53.148 53.050 -0.337 0.000 0.903 101 N CB -0.044 38.075 38.487 -0.612 0.000 0.969 101 N HN 0.520 nan 8.380 nan 0.000 0.450 102 M N -2.338 117.262 119.600 0.001 0.000 2.337 102 M HA 0.261 4.742 4.480 0.001 0.000 0.256 102 M C 1.130 177.404 176.300 -0.042 0.000 1.075 102 M CA 0.100 55.485 55.300 0.141 0.000 1.024 102 M CB 0.027 32.820 32.600 0.322 0.000 1.429 102 M HN -0.057 nan 8.290 nan 0.000 0.497 103 I N 1.767 122.270 120.570 -0.111 0.000 2.113 103 I HA -0.291 3.879 4.170 0.001 0.000 0.242 103 I C 2.192 178.185 176.117 -0.207 0.000 1.057 103 I CA 1.554 62.769 61.300 -0.141 0.000 1.314 103 I CB -0.514 37.403 38.000 -0.139 0.000 1.022 103 I HN 0.420 nan 8.210 nan 0.000 0.408 104 E N 0.213 120.170 120.200 -0.404 0.000 2.435 104 E HA -0.097 4.254 4.350 0.001 0.000 0.195 104 E C 1.477 177.828 176.600 -0.416 0.000 1.029 104 E CA 0.437 56.480 56.400 -0.594 0.000 0.865 104 E CB -0.184 28.704 29.700 -1.354 0.000 0.833 104 E HN 0.519 nan 8.360 nan 0.000 0.510 105 D N 0.982 121.246 120.400 -0.226 0.000 2.117 105 D HA -0.090 4.551 4.640 0.001 0.000 0.198 105 D C 1.767 178.064 176.300 -0.005 0.000 0.982 105 D CA 1.319 55.322 54.000 0.005 0.000 0.828 105 D CB 0.180 41.017 40.800 0.063 0.000 0.967 105 D HN 0.151 nan 8.370 nan 0.000 0.464 106 A N 0.571 123.367 122.820 -0.040 0.000 1.903 106 A HA 0.156 4.476 4.320 0.001 0.000 0.213 106 A C 2.293 179.867 177.584 -0.018 0.000 1.185 106 A CA 1.507 53.531 52.037 -0.022 0.000 0.628 106 A CB -0.647 18.338 19.000 -0.025 0.000 0.830 106 A HN 0.275 nan 8.150 nan 0.000 0.446 107 G N -0.802 107.971 108.800 -0.044 0.000 2.464 107 G HA2 -0.032 3.928 3.960 0.001 0.000 0.217 107 G HA3 -0.032 3.928 3.960 0.001 0.000 0.217 107 G C 1.209 176.113 174.900 0.008 0.000 1.138 107 G CA 1.429 46.519 45.100 -0.017 0.000 0.793 107 G HN 0.514 nan 8.290 nan 0.000 0.539 108 D N -0.271 120.130 120.400 0.001 0.000 3.161 108 D HA 0.089 4.729 4.640 0.001 0.000 0.287 108 D C 2.537 178.899 176.300 0.104 0.000 1.343 108 D CA -0.151 53.892 54.000 0.071 0.000 1.070 108 D CB -0.456 40.416 40.800 0.119 0.000 1.188 108 D HN 0.095 nan 8.370 nan 0.000 0.409 109 L N 0.735 122.049 121.223 0.151 0.000 2.081 109 L HA -0.121 4.220 4.340 0.001 0.000 0.212 109 L C 2.299 179.213 176.870 0.073 0.000 1.080 109 L CA 1.522 56.442 54.840 0.134 0.000 0.754 109 L CB -0.502 41.658 42.059 0.170 0.000 0.893 109 L HN 0.116 nan 8.230 nan 0.000 0.433 110 A N -0.994 121.856 122.820 0.051 0.000 2.238 110 A HA -0.043 4.277 4.320 0.001 0.000 0.208 110 A C 2.000 179.595 177.584 0.020 0.000 1.177 110 A CA 1.391 53.445 52.037 0.029 0.000 0.804 110 A CB -0.467 18.545 19.000 0.019 0.000 0.823 110 A HN 0.544 nan 8.150 nan 0.000 0.482 111 T N -4.692 109.880 114.554 0.030 0.000 2.966 111 T HA 0.129 4.479 4.350 0.001 0.000 0.254 111 T C 1.671 176.401 174.700 0.051 0.000 0.961 111 T CA 0.456 62.570 62.100 0.023 0.000 0.915 111 T CB -0.218 68.661 68.868 0.018 0.000 1.186 111 T HN 0.289 nan 8.240 nan 0.000 0.505 112 R N 1.814 122.351 120.500 0.062 0.000 2.143 112 R HA -0.185 4.155 4.340 0.001 0.000 0.239 112 R C 2.562 178.901 176.300 0.065 0.000 1.126 112 R CA 2.353 58.494 56.100 0.069 0.000 0.927 112 R CB -0.948 29.394 30.300 0.070 0.000 0.860 112 R HN 0.400 nan 8.270 nan 0.000 0.433 113 S N -0.928 114.801 115.700 0.048 0.000 2.369 113 S HA -0.248 4.222 4.470 0.001 0.000 0.225 113 S C 1.938 176.565 174.600 0.045 0.000 1.043 113 S CA 1.833 60.052 58.200 0.031 0.000 1.074 113 S CB -0.495 62.712 63.200 0.010 0.000 0.962 113 S HN 0.591 nan 8.310 nan 0.000 0.433 114 A N 0.846 123.715 122.820 0.082 0.000 1.929 114 A HA 0.020 4.340 4.320 0.001 0.000 0.216 114 A C 2.126 179.877 177.584 0.278 0.000 1.176 114 A CA 1.677 53.825 52.037 0.185 0.000 0.628 114 A CB -0.658 18.506 19.000 0.273 0.000 0.816 114 A HN 0.646 nan 8.150 nan 0.000 0.444 115 K N -0.317 120.202 120.400 0.198 0.000 2.063 115 K HA -0.212 4.108 4.320 0.001 0.000 0.208 115 K C 1.004 177.712 176.600 0.180 0.000 1.048 115 K CA 1.852 58.263 56.287 0.206 0.000 0.928 115 K CB -0.170 32.413 32.500 0.138 0.000 0.713 115 K HN 0.360 nan 8.250 nan 0.000 0.442 116 D N -1.142 119.333 120.400 0.125 0.000 2.277 116 D HA -0.101 4.539 4.640 0.001 0.000 0.208 116 D C 1.658 177.997 176.300 0.065 0.000 0.962 116 D CA 0.870 54.923 54.000 0.088 0.000 0.865 116 D CB -0.037 40.802 40.800 0.066 0.000 0.939 116 D HN 0.410 nan 8.370 nan 0.000 0.510 117 H N -0.862 118.166 119.070 -0.070 0.000 2.384 117 H HA -0.054 4.502 4.556 0.001 0.000 0.300 117 H C 1.298 176.504 175.328 -0.202 0.000 1.057 117 H CA 1.462 57.387 56.048 -0.205 0.000 1.370 117 H CB 0.023 29.541 29.762 -0.406 0.000 1.417 117 H HN 0.039 nan 8.280 nan 0.000 0.527 118 Y N -0.004 120.365 120.300 0.115 0.000 2.397 118 Y HA 0.113 4.663 4.550 0.001 0.000 0.292 118 Y C 1.053 176.965 175.900 0.019 0.000 1.115 118 Y CA 0.646 58.772 58.100 0.043 0.000 1.208 118 Y CB -0.062 38.488 38.460 0.150 0.000 1.046 118 Y HN 0.104 nan 8.280 nan 0.000 0.552 119 M N 0.913 120.632 119.600 0.198 0.000 2.169 119 M HA -0.315 4.165 4.480 0.001 0.000 0.196 119 M C 0.177 176.562 176.300 0.141 0.000 0.355 119 M CA 0.614 55.994 55.300 0.134 0.000 0.396 119 M CB -1.212 31.422 32.600 0.057 0.000 1.125 119 M HN 0.233 nan 8.290 nan 0.000 0.939 120 R N 1.293 121.915 120.500 0.204 0.000 2.570 120 R HA 0.370 4.710 4.340 0.001 0.000 0.277 120 R C 0.088 176.498 176.300 0.184 0.000 1.039 120 R CA -0.070 56.136 56.100 0.177 0.000 1.065 120 R CB 0.620 31.046 30.300 0.211 0.000 0.964 120 R HN 0.509 nan 8.270 nan 0.000 0.428 121 I N 3.908 124.582 120.570 0.174 0.000 2.696 121 I HA 0.060 4.230 4.170 0.001 0.000 0.284 121 I C 0.160 176.409 176.117 0.221 0.000 1.129 121 I CA -0.021 61.370 61.300 0.151 0.000 1.410 121 I CB 0.446 38.550 38.000 0.173 0.000 1.399 121 I HN 0.656 nan 8.210 nan 0.000 0.579 122 R N 6.727 127.178 120.500 -0.081 0.000 2.532 122 R HA 0.293 4.633 4.340 0.001 0.000 0.272 122 R C -1.889 174.085 176.300 -0.543 0.000 1.032 122 R CA -1.409 54.494 56.100 -0.328 0.000 1.089 122 R CB 0.315 30.301 30.300 -0.523 0.000 1.098 122 R HN 0.438 nan 8.270 nan 0.000 0.526 123 P HA -0.251 nan 4.420 nan 0.000 0.213 123 P C 1.114 178.252 177.300 -0.271 0.000 1.176 123 P CA 1.627 64.123 63.100 -1.006 0.000 0.919 123 P CB -0.126 31.021 31.700 -0.921 0.000 0.791 124 F N -0.344 119.583 119.950 -0.038 0.000 2.154 124 F HA -0.151 4.377 4.527 0.000 0.000 0.301 124 F C 2.062 177.923 175.800 0.102 0.000 1.087 124 F CA 1.263 59.324 58.000 0.102 0.000 1.274 124 F CB -1.795 37.261 39.000 0.095 0.000 1.009 124 F HN -0.129 nan 8.300 nan 0.000 0.485 125 A N 0.400 122.797 122.820 -0.705 0.000 1.898 125 A HA -0.094 4.227 4.320 0.001 0.000 0.216 125 A C 2.196 179.724 177.584 -0.093 0.000 1.181 125 A CA 1.308 53.133 52.037 -0.354 0.000 0.620 125 A CB -1.573 17.117 19.000 -0.517 0.000 0.819 125 A HN 0.539 nan 8.150 nan 0.000 0.442 126 F N -0.630 119.183 119.950 -0.229 0.000 2.095 126 F HA -0.208 4.319 4.527 0.001 0.000 0.298 126 F C 1.857 177.492 175.800 -0.276 0.000 1.104 126 F CA 1.825 59.702 58.000 -0.205 0.000 1.232 126 F CB -0.203 38.716 39.000 -0.135 0.000 0.987 126 F HN 0.307 nan 8.300 nan 0.000 0.475 127 Y N 0.283 120.688 120.300 0.175 0.000 2.490 127 Y HA 0.251 4.802 4.550 0.000 0.000 0.281 127 Y C 1.758 177.695 175.900 0.061 0.000 1.174 127 Y CA 0.304 58.469 58.100 0.109 0.000 1.295 127 Y CB -0.412 38.127 38.460 0.132 0.000 1.062 127 Y HN 0.171 nan 8.280 nan 0.000 0.522 128 G N 1.179 110.073 108.800 0.156 0.000 2.305 128 G HA2 -0.244 3.716 3.960 0.001 0.000 0.287 128 G HA3 -0.244 3.716 3.960 0.001 0.000 0.287 128 G C -0.286 174.723 174.900 0.182 0.000 1.036 128 G CA 0.580 45.761 45.100 0.134 0.000 0.887 128 G HN 0.297 nan 8.290 nan 0.000 0.505 129 V N -0.598 119.469 119.914 0.255 0.000 3.126 129 V HA 0.893 5.014 4.120 0.001 0.000 0.314 129 V C 0.988 177.220 176.094 0.230 0.000 1.138 129 V CA 0.331 62.760 62.300 0.216 0.000 1.034 129 V CB 2.075 34.034 31.823 0.226 0.000 1.075 129 V HN 1.201 nan 8.190 nan 0.000 0.442 130 S N 1.819 117.599 115.700 0.134 0.000 2.652 130 S HA 0.541 5.011 4.470 0.001 0.000 0.267 130 S C 0.237 174.881 174.600 0.074 0.000 1.201 130 S CA 0.318 58.552 58.200 0.058 0.000 0.996 130 S CB 1.230 64.433 63.200 0.005 0.000 1.054 130 S HN 1.339 nan 8.310 nan 0.000 0.561 131 T N -2.965 111.578 114.554 -0.018 0.000 2.876 131 T HA 0.322 4.672 4.350 0.001 0.000 0.277 131 T C 1.477 176.171 174.700 -0.010 0.000 0.997 131 T CA -0.219 61.905 62.100 0.039 0.000 0.966 131 T CB 0.416 69.366 68.868 0.136 0.000 1.312 131 T HN 1.245 nan 8.240 nan 0.000 0.598 132 c N -0.011 118.552 118.600 -0.062 0.000 2.539 132 c HA 0.352 4.923 4.570 0.001 0.000 0.268 132 c C 0.918 174.961 174.090 -0.079 0.000 1.395 132 c CA -0.099 56.174 56.329 -0.093 0.000 1.757 132 c CB -2.040 40.382 42.510 -0.148 0.000 1.851 132 c HN 0.820 nan 8.230 nan 0.000 0.545 133 N N 1.158 119.830 118.700 -0.047 0.000 2.976 133 N HA 0.487 5.228 4.740 0.001 0.000 0.255 133 N C -0.895 174.622 175.510 0.012 0.000 1.312 133 N CA 0.304 53.350 53.050 -0.007 0.000 0.897 133 N CB 0.419 38.922 38.487 0.028 0.000 1.184 133 N HN 0.579 nan 8.380 nan 0.000 0.497 142 K N 0.812 121.238 120.400 0.043 0.000 2.404 142 K HA 0.223 4.543 4.320 0.001 0.000 0.194 142 K C 0.598 177.153 176.600 -0.075 0.000 1.023 142 K CA 0.186 56.434 56.287 -0.065 0.000 1.094 142 K CB 0.235 32.705 32.500 -0.050 0.000 0.841 142 K HN 0.392 nan 8.250 nan 0.000 0.523 143 N N -0.931 117.773 118.700 0.008 0.000 3.294 143 N HA 0.172 4.912 4.740 0.001 0.000 0.355 143 N C 0.261 175.831 175.510 0.099 0.000 1.497 143 N CA 0.084 53.166 53.050 0.053 0.000 0.707 143 N CB 0.811 39.331 38.487 0.054 0.000 1.732 143 N HN 0.015 nan 8.380 nan 0.000 0.640 144 G N 0.361 109.243 108.800 0.137 0.000 2.283 144 G HA2 -0.298 3.663 3.960 0.001 0.000 0.280 144 G HA3 -0.298 3.663 3.960 0.001 0.000 0.280 144 G C 0.860 175.896 174.900 0.227 0.000 1.029 144 G CA 1.185 46.388 45.100 0.172 0.000 0.840 144 G HN 0.499 nan 8.290 nan 0.000 0.505 145 S N -1.444 114.416 115.700 0.267 0.000 2.406 145 S HA 0.053 4.524 4.470 0.001 0.000 0.228 145 S C 0.933 175.786 174.600 0.422 0.000 1.020 145 S CA 1.092 59.521 58.200 0.381 0.000 0.965 145 S CB -0.044 63.379 63.200 0.372 0.000 0.798 145 S HN 0.795 nan 8.310 nan 0.000 0.488 146 Y N 3.663 124.093 120.300 0.217 0.000 2.334 146 Y HA 0.550 5.101 4.550 0.000 0.000 0.336 146 Y C -2.592 173.400 175.900 0.153 0.000 0.960 146 Y CA -2.668 55.520 58.100 0.145 0.000 1.164 146 Y CB 1.549 40.061 38.460 0.087 0.000 1.155 146 Y HN 0.144 nan 8.280 nan 0.000 0.478 147 P HA 0.136 nan 4.420 nan 0.000 0.284 147 P C -0.898 176.303 177.300 -0.165 0.000 1.287 147 P CA -0.644 62.205 63.100 -0.418 0.000 0.824 147 P CB 1.623 33.030 31.700 -0.489 0.000 1.180 148 S N -0.556 114.979 115.700 -0.274 0.000 2.455 148 S HA 0.281 4.751 4.470 0.001 0.000 0.278 148 S C 1.738 176.301 174.600 -0.061 0.000 1.216 148 S CA 0.059 58.071 58.200 -0.314 0.000 1.055 148 S CB -0.812 61.944 63.200 -0.739 0.000 0.939 148 S HN 0.553 nan 8.310 nan 0.000 0.494 149 G N 3.462 112.307 108.800 0.075 0.000 2.404 149 G HA2 -0.204 3.757 3.960 0.001 0.000 0.215 149 G HA3 -0.204 3.757 3.960 0.001 0.000 0.215 149 G C 1.232 176.194 174.900 0.103 0.000 1.174 149 G CA 1.069 46.220 45.100 0.084 0.000 0.780 149 G HN 0.914 nan 8.290 nan 0.000 0.537 150 H N 0.615 119.745 119.070 0.101 0.000 2.290 150 H HA -0.080 4.476 4.556 0.001 0.000 0.298 150 H C 2.783 178.164 175.328 0.088 0.000 1.087 150 H CA 2.350 58.465 56.048 0.111 0.000 1.291 150 H CB -0.320 29.548 29.762 0.176 0.000 1.369 150 H HN 0.261 nan 8.280 nan 0.000 0.492 151 T N -0.976 113.659 114.554 0.135 0.000 2.720 151 T HA -0.239 4.111 4.350 0.001 0.000 0.268 151 T C 2.270 176.994 174.700 0.040 0.000 1.037 151 T CA 1.467 63.598 62.100 0.052 0.000 1.144 151 T CB -0.597 68.245 68.868 -0.044 0.000 0.864 151 T HN 0.368 nan 8.240 nan 0.000 0.444 152 S N 0.296 116.006 115.700 0.017 0.000 2.368 152 S HA -0.156 4.314 4.470 0.001 0.000 0.225 152 S C 2.235 176.871 174.600 0.060 0.000 1.030 152 S CA 1.881 60.109 58.200 0.048 0.000 0.999 152 S CB -0.709 62.498 63.200 0.012 0.000 0.844 152 S HN 0.545 nan 8.310 nan 0.000 0.459 153 T N 0.784 115.334 114.554 -0.007 0.000 2.777 153 T HA 0.023 4.373 4.350 0.001 0.000 0.266 153 T C 1.876 176.566 174.700 -0.017 0.000 1.040 153 T CA 1.268 63.343 62.100 -0.042 0.000 1.141 153 T CB -1.007 67.800 68.868 -0.102 0.000 0.868 153 T HN 0.565 nan 8.240 nan 0.000 0.444 154 G N 0.089 108.876 108.800 -0.021 0.000 2.440 154 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 154 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 154 G C 1.471 176.538 174.900 0.279 0.000 1.154 154 G CA 0.444 45.624 45.100 0.133 0.000 0.767 154 G HN 0.575 nan 8.290 nan 0.000 0.552 155 W N 1.403 122.721 121.300 0.031 0.000 2.418 155 W HA 0.092 4.752 4.660 0.000 0.000 0.292 155 W C 2.550 179.069 176.519 0.001 0.000 1.213 155 W CA 1.051 58.419 57.345 0.038 0.000 1.283 155 W CB 0.064 29.525 29.460 0.001 0.000 1.119 155 W HN 0.317 nan 8.180 nan 0.000 0.542 156 A N 0.491 123.320 122.820 0.016 0.000 1.898 156 A HA -0.178 4.142 4.320 0.001 0.000 0.216 156 A C 1.869 179.333 177.584 -0.199 0.000 1.181 156 A CA 2.311 54.280 52.037 -0.113 0.000 0.620 156 A CB -1.245 17.731 19.000 -0.039 0.000 0.819 156 A HN 0.251 nan 8.150 nan 0.000 0.442 157 T N 0.421 114.862 114.554 -0.189 0.000 2.746 157 T HA -0.055 4.296 4.350 0.001 0.000 0.267 157 T C 2.227 176.602 174.700 -0.541 0.000 1.039 157 T CA 1.627 63.528 62.100 -0.332 0.000 1.142 157 T CB -0.473 68.190 68.868 -0.343 0.000 0.866 157 T HN 0.601 nan 8.240 nan 0.000 0.444 158 A N 1.371 123.882 122.820 -0.514 0.000 1.883 158 A HA -0.043 4.277 4.320 0.001 0.000 0.217 158 A C 2.185 179.507 177.584 -0.436 0.000 1.186 158 A CA 1.241 52.986 52.037 -0.485 0.000 0.624 158 A CB -0.818 18.062 19.000 -0.201 0.000 0.822 158 A HN 0.334 nan 8.150 nan 0.000 0.444 159 L N -0.398 120.519 121.223 -0.510 0.000 2.046 159 L HA -0.134 4.206 4.340 0.001 0.000 0.208 159 L C 2.613 179.359 176.870 -0.207 0.000 1.077 159 L CA 1.421 56.026 54.840 -0.391 0.000 0.747 159 L CB -0.924 40.890 42.059 -0.408 0.000 0.896 159 L HN 0.226 nan 8.230 nan 0.000 0.432 160 V N -1.263 118.541 119.914 -0.183 0.000 2.307 160 V HA -0.236 3.884 4.120 0.001 0.000 0.245 160 V C 2.402 178.405 176.094 -0.153 0.000 1.045 160 V CA 0.979 63.230 62.300 -0.081 0.000 1.024 160 V CB -0.452 31.348 31.823 -0.038 0.000 0.651 160 V HN 0.255 nan 8.190 nan 0.000 0.449 161 L N 0.615 121.677 121.223 -0.269 0.000 2.083 161 L HA -0.098 4.242 4.340 0.001 0.000 0.209 161 L C 2.487 179.297 176.870 -0.100 0.000 1.083 161 L CA 2.173 56.849 54.840 -0.273 0.000 0.752 161 L CB -1.078 40.707 42.059 -0.456 0.000 0.899 161 L HN 0.298 nan 8.230 nan 0.000 0.433 162 A N -1.395 121.356 122.820 -0.116 0.000 2.015 162 A HA -0.218 4.102 4.320 0.001 0.000 0.219 162 A C 2.307 179.857 177.584 -0.057 0.000 1.163 162 A CA 1.488 53.487 52.037 -0.064 0.000 0.646 162 A CB -0.488 18.458 19.000 -0.089 0.000 0.806 162 A HN 0.539 nan 8.150 nan 0.000 0.448 163 E N -0.319 119.845 120.200 -0.060 0.000 2.208 163 E HA -0.071 4.279 4.350 0.001 0.000 0.193 163 E C 1.639 178.204 176.600 -0.057 0.000 0.988 163 E CA 0.752 57.132 56.400 -0.033 0.000 0.828 163 E CB -0.123 29.589 29.700 0.020 0.000 0.763 163 E HN 0.683 nan 8.360 nan 0.000 0.478 164 I N 0.699 121.210 120.570 -0.100 0.000 2.480 164 I HA -0.085 4.085 4.170 0.001 0.000 0.251 164 I C 1.189 177.096 176.117 -0.351 0.000 1.124 164 I CA 0.391 61.579 61.300 -0.188 0.000 1.444 164 I CB 0.236 38.118 38.000 -0.196 0.000 1.098 164 I HN -0.009 nan 8.210 nan 0.000 0.428 165 N N 0.857 119.410 118.700 -0.246 0.000 2.813 165 N HA 0.164 4.905 4.740 0.001 0.000 0.282 165 N C -1.814 173.636 175.510 -0.100 0.000 1.748 165 N CA -2.102 50.764 53.050 -0.308 0.000 0.860 165 N CB 0.583 38.739 38.487 -0.553 0.000 1.204 165 N HN -0.045 nan 8.380 nan 0.000 0.490 166 P HA -0.202 nan 4.420 nan 0.000 0.217 166 P C 0.833 178.130 177.300 -0.005 0.000 1.148 166 P CA 1.203 64.292 63.100 -0.018 0.000 0.828 166 P CB 0.482 32.178 31.700 -0.006 0.000 0.783 167 Q N -0.336 119.465 119.800 0.001 0.000 2.297 167 Q HA -0.100 4.240 4.340 0.001 0.000 0.208 167 Q C 1.465 177.467 176.000 0.003 0.000 0.981 167 Q CA 1.109 56.918 55.803 0.009 0.000 0.876 167 Q CB -0.252 28.499 28.738 0.021 0.000 0.921 167 Q HN 0.487 nan 8.270 nan 0.000 0.446 168 R N 0.603 121.100 120.500 -0.006 0.000 2.659 168 R HA 0.084 4.425 4.340 0.001 0.000 0.418 168 R C 1.705 178.028 176.300 0.038 0.000 1.076 168 R CA -0.049 56.059 56.100 0.013 0.000 1.093 168 R CB 0.400 30.700 30.300 -0.000 0.000 1.400 168 R HN 0.345 nan 8.270 nan 0.000 0.583 169 Q N 0.495 120.309 119.800 0.024 0.000 2.112 169 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 169 Q C 0.965 176.995 176.000 0.050 0.000 0.987 169 Q CA 1.488 57.307 55.803 0.027 0.000 0.858 169 Q CB -0.238 28.503 28.738 0.006 0.000 0.905 169 Q HN 0.187 nan 8.270 nan 0.000 0.420 170 N N 0.880 119.609 118.700 0.049 0.000 2.120 170 N HA -0.147 4.593 4.740 0.001 0.000 0.188 170 N C 1.587 177.145 175.510 0.081 0.000 1.024 170 N CA 1.660 54.746 53.050 0.060 0.000 0.852 170 N CB -0.130 38.382 38.487 0.043 0.000 1.003 170 N HN 0.358 nan 8.380 nan 0.000 0.424 171 E N 1.084 121.333 120.200 0.081 0.000 2.051 171 E HA -0.016 4.334 4.350 0.001 0.000 0.192 171 E C 2.144 178.835 176.600 0.150 0.000 0.991 171 E CA 0.521 56.980 56.400 0.098 0.000 0.799 171 E CB -0.281 29.473 29.700 0.090 0.000 0.748 171 E HN 0.363 nan 8.360 nan 0.000 0.449 172 I N 0.004 120.684 120.570 0.182 0.000 2.142 172 I HA -0.255 3.915 4.170 0.001 0.000 0.240 172 I C 1.861 178.153 176.117 0.292 0.000 1.078 172 I CA 0.633 62.104 61.300 0.285 0.000 1.343 172 I CB -0.209 37.919 38.000 0.213 0.000 1.046 172 I HN 0.138 nan 8.210 nan 0.000 0.405 173 L N 0.789 122.116 121.223 0.173 0.000 2.042 173 L HA -0.221 4.119 4.340 0.001 0.000 0.210 173 L C 2.431 179.508 176.870 0.345 0.000 1.076 173 L CA 1.797 56.748 54.840 0.185 0.000 0.749 173 L CB -1.154 40.984 42.059 0.133 0.000 0.893 173 L HN 0.160 nan 8.230 nan 0.000 0.432 174 K N -0.196 120.348 120.400 0.240 0.000 2.057 174 K HA -0.209 4.111 4.320 0.001 0.000 0.207 174 K C 2.274 179.012 176.600 0.230 0.000 1.049 174 K CA 1.250 57.661 56.287 0.208 0.000 0.931 174 K CB -0.182 32.383 32.500 0.107 0.000 0.714 174 K HN -0.015 nan 8.250 nan 0.000 0.440 175 R N 0.003 120.607 120.500 0.174 0.000 2.073 175 R HA -0.009 4.331 4.340 0.001 0.000 0.234 175 R C 2.205 178.535 176.300 0.050 0.000 1.134 175 R CA 2.191 58.310 56.100 0.031 0.000 0.952 175 R CB -1.276 28.952 30.300 -0.121 0.000 0.850 175 R HN 0.342 nan 8.270 nan 0.000 0.433 176 G N -0.992 107.990 108.800 0.303 0.000 2.422 176 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 176 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 176 G C 1.421 176.613 174.900 0.487 0.000 1.146 176 G CA 0.923 46.315 45.100 0.487 0.000 0.769 176 G HN 0.468 nan 8.290 nan 0.000 0.547 177 Y N 1.337 121.879 120.300 0.404 0.000 2.200 177 Y HA -0.040 4.511 4.550 0.001 0.000 0.290 177 Y C 2.765 178.733 175.900 0.113 0.000 1.137 177 Y CA 1.779 60.022 58.100 0.238 0.000 1.163 177 Y CB 0.148 38.725 38.460 0.194 0.000 0.988 177 Y HN 0.147 nan 8.280 nan 0.000 0.518 178 E N 0.284 120.679 120.200 0.325 0.000 2.268 178 E HA -0.156 4.194 4.350 0.001 0.000 0.195 178 E C 2.289 178.941 176.600 0.087 0.000 0.995 178 E CA 0.868 57.381 56.400 0.188 0.000 0.836 178 E CB -0.364 29.413 29.700 0.128 0.000 0.763 178 E HN 0.553 nan 8.360 nan 0.000 0.491 179 L N -0.006 121.266 121.223 0.082 0.000 2.131 179 L HA -0.122 4.219 4.340 0.001 0.000 0.210 179 L C 2.394 179.338 176.870 0.124 0.000 1.092 179 L CA 1.310 56.208 54.840 0.096 0.000 0.759 179 L CB -0.574 41.553 42.059 0.115 0.000 0.903 179 L HN 0.181 nan 8.230 nan 0.000 0.435 180 G N -1.297 107.538 108.800 0.058 0.000 2.394 180 G HA2 -0.192 3.769 3.960 0.001 0.000 0.215 180 G HA3 -0.192 3.769 3.960 0.001 0.000 0.215 180 G C 1.455 176.352 174.900 -0.005 0.000 1.165 180 G CA 0.015 45.122 45.100 0.011 0.000 0.784 180 G HN 0.235 nan 8.290 nan 0.000 0.535 181 Q N 1.081 120.864 119.800 -0.030 0.000 2.170 181 Q HA -0.046 4.295 4.340 0.001 0.000 0.203 181 Q C 2.814 178.817 176.000 0.005 0.000 0.976 181 Q CA 1.155 56.961 55.803 0.005 0.000 0.858 181 Q CB -0.604 28.171 28.738 0.062 0.000 0.907 181 Q HN 0.413 nan 8.270 nan 0.000 0.433 182 S N 0.748 116.448 115.700 -0.001 0.000 2.382 182 S HA -0.103 4.367 4.470 0.001 0.000 0.228 182 S C 1.769 176.307 174.600 -0.103 0.000 1.027 182 S CA 0.832 59.001 58.200 -0.052 0.000 0.991 182 S CB 0.037 63.206 63.200 -0.051 0.000 0.823 182 S HN 0.302 nan 8.310 nan 0.000 0.469 183 R N 0.852 121.330 120.500 -0.036 0.000 2.115 183 R HA 0.067 4.407 4.340 0.001 0.000 0.230 183 R C 2.155 178.467 176.300 0.021 0.000 1.111 183 R CA 0.648 56.737 56.100 -0.020 0.000 0.976 183 R CB -1.327 29.134 30.300 0.268 0.000 0.870 183 R HN 0.363 nan 8.270 nan 0.000 0.445 184 V N 1.412 121.356 119.914 0.050 0.000 2.323 184 V HA -0.154 3.966 4.120 0.001 0.000 0.244 184 V C 2.403 178.488 176.094 -0.014 0.000 1.041 184 V CA 1.452 63.792 62.300 0.066 0.000 1.025 184 V CB -0.389 31.476 31.823 0.070 0.000 0.656 184 V HN 0.130 nan 8.190 nan 0.000 0.451 185 I N -0.533 120.000 120.570 -0.061 0.000 2.361 185 I HA -0.276 3.895 4.170 0.001 0.000 0.251 185 I C 2.440 178.456 176.117 -0.168 0.000 1.133 185 I CA 1.458 62.690 61.300 -0.114 0.000 1.413 185 I CB -0.386 37.555 38.000 -0.098 0.000 1.073 185 I HN 0.400 nan 8.210 nan 0.000 0.424 186 c N 0.751 119.224 118.600 -0.211 0.000 2.539 186 c HA 0.257 4.828 4.570 0.001 0.000 0.268 186 c C 1.945 175.915 174.090 -0.200 0.000 1.395 186 c CA 0.754 56.900 56.329 -0.305 0.000 1.757 186 c CB -1.436 40.722 42.510 -0.586 0.000 1.851 186 c HN 0.796 nan 8.230 nan 0.000 0.545 187 G N -0.873 107.896 108.800 -0.052 0.000 2.157 187 G HA2 -0.279 3.681 3.960 0.001 0.000 0.239 187 G HA3 -0.279 3.681 3.960 0.001 0.000 0.239 187 G C 0.537 175.643 174.900 0.343 0.000 0.982 187 G CA 0.504 45.721 45.100 0.194 0.000 0.650 187 G HN 0.629 nan 8.290 nan 0.000 0.527 188 Y N -0.185 120.126 120.300 0.017 0.000 2.475 188 Y HA 0.164 4.714 4.550 0.001 0.000 0.289 188 Y C 1.512 177.173 175.900 -0.398 0.000 1.121 188 Y CA 0.445 58.483 58.100 -0.103 0.000 1.257 188 Y CB 0.306 38.642 38.460 -0.205 0.000 1.026 188 Y HN 0.343 nan 8.280 nan 0.000 0.555 189 H N -2.465 116.686 119.070 0.134 0.000 3.016 189 H HA 0.105 4.662 4.556 0.001 0.000 0.362 189 H C -1.533 173.806 175.328 0.018 0.000 1.233 189 H CA -1.507 54.571 56.048 0.051 0.000 1.124 189 H CB 0.668 30.516 29.762 0.142 0.000 1.850 189 H HN -0.003 nan 8.280 nan 0.000 0.549 190 W N 1.004 122.476 121.300 0.287 0.000 2.303 190 W HA 0.138 4.798 4.660 0.000 0.000 0.334 190 W C 1.805 178.407 176.519 0.138 0.000 1.197 190 W CA -0.328 57.121 57.345 0.174 0.000 1.262 190 W CB 0.786 30.321 29.460 0.125 0.000 1.153 190 W HN 0.633 nan 8.180 nan 0.000 0.596 191 Q N 1.424 121.428 119.800 0.340 0.000 2.112 191 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 191 Q C 2.118 178.207 176.000 0.149 0.000 0.987 191 Q CA 2.986 58.899 55.803 0.182 0.000 0.858 191 Q CB -0.556 28.259 28.738 0.128 0.000 0.905 191 Q HN 0.541 nan 8.270 nan 0.000 0.420 192 S N -0.386 115.423 115.700 0.180 0.000 2.419 192 S HA -0.158 4.312 4.470 0.001 0.000 0.233 192 S C 1.397 176.140 174.600 0.238 0.000 1.016 192 S CA 1.193 59.491 58.200 0.164 0.000 0.974 192 S CB -0.371 62.900 63.200 0.119 0.000 0.786 192 S HN 0.401 nan 8.310 nan 0.000 0.492 193 D N 1.782 122.353 120.400 0.285 0.000 2.117 193 D HA -0.070 4.571 4.640 0.001 0.000 0.198 193 D C 2.328 178.582 176.300 -0.077 0.000 0.982 193 D CA 1.602 55.719 54.000 0.195 0.000 0.828 193 D CB -0.432 40.502 40.800 0.223 0.000 0.967 193 D HN 0.562 nan 8.370 nan 0.000 0.464 194 V N -0.688 119.183 119.914 -0.071 0.000 2.591 194 V HA -0.084 4.037 4.120 0.001 0.000 0.249 194 V C 1.624 177.600 176.094 -0.196 0.000 1.053 194 V CA 1.362 63.563 62.300 -0.165 0.000 1.068 194 V CB -0.303 31.434 31.823 -0.143 0.000 0.689 194 V HN -0.157 nan 8.190 nan 0.000 0.462 195 D N 1.710 122.033 120.400 -0.129 0.000 2.117 195 D HA -0.098 4.542 4.640 0.001 0.000 0.197 195 D C 2.317 178.529 176.300 -0.146 0.000 0.987 195 D CA 2.012 55.926 54.000 -0.144 0.000 0.829 195 D CB -0.274 40.494 40.800 -0.053 0.000 0.961 195 D HN 0.605 nan 8.370 nan 0.000 0.460 196 A N 1.167 123.919 122.820 -0.112 0.000 1.930 196 A HA -0.023 4.298 4.320 0.001 0.000 0.217 196 A C 2.329 179.790 177.584 -0.204 0.000 1.175 196 A CA 1.984 53.924 52.037 -0.162 0.000 0.627 196 A CB -0.599 18.206 19.000 -0.325 0.000 0.815 196 A HN 0.231 nan 8.150 nan 0.000 0.443 197 A N -0.132 122.555 122.820 -0.223 0.000 2.019 197 A HA -0.159 4.161 4.320 0.001 0.000 0.219 197 A C 2.199 179.698 177.584 -0.142 0.000 1.164 197 A CA 1.440 53.371 52.037 -0.177 0.000 0.644 197 A CB -0.426 18.471 19.000 -0.171 0.000 0.805 197 A HN 0.574 nan 8.150 nan 0.000 0.449 198 R N -0.781 119.566 120.500 -0.255 0.000 2.148 198 R HA -0.009 4.332 4.340 0.001 0.000 0.223 198 R C 1.919 178.131 176.300 -0.146 0.000 1.088 198 R CA 1.141 56.997 56.100 -0.406 0.000 0.985 198 R CB -0.387 29.386 30.300 -0.877 0.000 0.880 198 R HN 0.413 nan 8.270 nan 0.000 0.451 199 V N 0.325 120.177 119.914 -0.103 0.000 2.270 199 V HA -0.194 3.926 4.120 0.001 0.000 0.245 199 V C 2.281 178.389 176.094 0.024 0.000 1.043 199 V CA 1.509 63.798 62.300 -0.019 0.000 1.014 199 V CB -0.333 31.472 31.823 -0.030 0.000 0.645 199 V HN 0.096 nan 8.190 nan 0.000 0.447 200 V N 0.864 120.775 119.914 -0.006 0.000 2.358 200 V HA -0.163 3.957 4.120 0.001 0.000 0.246 200 V C 2.589 178.712 176.094 0.048 0.000 1.047 200 V CA 2.222 64.526 62.300 0.007 0.000 1.035 200 V CB -1.084 30.721 31.823 -0.030 0.000 0.658 200 V HN 0.630 nan 8.190 nan 0.000 0.452 201 G N -0.453 108.401 108.800 0.091 0.000 2.432 201 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 201 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 201 G C 1.844 176.854 174.900 0.184 0.000 1.135 201 G CA 1.284 46.476 45.100 0.154 0.000 0.767 201 G HN 0.650 nan 8.290 nan 0.000 0.550 202 S N 0.723 116.579 115.700 0.260 0.000 2.436 202 S HA 0.307 4.777 4.470 0.001 0.000 0.228 202 S C 2.554 177.195 174.600 0.068 0.000 1.014 202 S CA 1.222 59.535 58.200 0.188 0.000 0.950 202 S CB -0.206 63.171 63.200 0.296 0.000 0.784 202 S HN 0.488 nan 8.310 nan 0.000 0.504 203 A N 1.443 124.298 122.820 0.058 0.000 1.898 203 A HA 0.089 4.410 4.320 0.001 0.000 0.216 203 A C 2.392 179.972 177.584 -0.006 0.000 1.181 203 A CA 1.426 53.474 52.037 0.019 0.000 0.620 203 A CB -1.273 17.738 19.000 0.019 0.000 0.819 203 A HN 0.604 nan 8.150 nan 0.000 0.442 204 V N -0.056 119.855 119.914 -0.006 0.000 2.594 204 V HA -0.166 3.955 4.120 0.001 0.000 0.253 204 V C 2.321 178.364 176.094 -0.085 0.000 1.069 204 V CA 2.111 64.391 62.300 -0.034 0.000 1.082 204 V CB -0.313 31.497 31.823 -0.022 0.000 0.680 204 V HN 0.323 nan 8.190 nan 0.000 0.469 205 V N 0.420 120.290 119.914 -0.073 0.000 2.515 205 V HA -0.165 3.955 4.120 0.001 0.000 0.250 205 V C 2.757 178.829 176.094 -0.037 0.000 1.058 205 V CA 1.835 64.079 62.300 -0.094 0.000 1.064 205 V CB -1.028 30.758 31.823 -0.061 0.000 0.675 205 V HN 0.649 nan 8.190 nan 0.000 0.461 206 A N 0.087 122.873 122.820 -0.057 0.000 1.898 206 A HA -0.196 4.125 4.320 0.001 0.000 0.216 206 A C 2.410 179.970 177.584 -0.039 0.000 1.181 206 A CA 2.390 54.388 52.037 -0.065 0.000 0.620 206 A CB -0.883 18.081 19.000 -0.061 0.000 0.819 206 A HN 0.511 nan 8.150 nan 0.000 0.442 207 T N 0.691 115.209 114.554 -0.061 0.000 2.777 207 T HA -0.084 4.267 4.350 0.001 0.000 0.266 207 T C 1.803 176.422 174.700 -0.135 0.000 1.040 207 T CA 1.394 63.454 62.100 -0.067 0.000 1.141 207 T CB -0.452 68.384 68.868 -0.054 0.000 0.868 207 T HN 0.349 nan 8.240 nan 0.000 0.444 208 L N 0.251 121.303 121.223 -0.284 0.000 2.129 208 L HA -0.170 4.171 4.340 0.001 0.000 0.212 208 L C 2.406 178.905 176.870 -0.619 0.000 1.087 208 L CA 1.462 55.901 54.840 -0.668 0.000 0.757 208 L CB -0.686 40.586 42.059 -1.312 0.000 0.896 208 L HN 0.339 nan 8.230 nan 0.000 0.434 209 H N -1.215 117.630 119.070 -0.376 0.000 2.561 209 H HA -0.079 4.477 4.556 0.001 0.000 0.278 209 H C 2.050 177.361 175.328 -0.030 0.000 1.014 209 H CA 1.438 57.431 56.048 -0.090 0.000 1.211 209 H CB -0.020 29.711 29.762 -0.051 0.000 1.365 209 H HN 0.395 nan 8.280 nan 0.000 0.594 210 T N -3.465 111.101 114.554 0.021 0.000 3.040 210 T HA 0.004 4.354 4.350 0.001 0.000 0.250 210 T C 0.805 175.511 174.700 0.011 0.000 1.058 210 T CA -0.495 61.618 62.100 0.022 0.000 0.988 210 T CB 0.100 68.973 68.868 0.008 0.000 0.993 210 T HN 0.138 nan 8.240 nan 0.000 0.519 211 N N 2.347 121.040 118.700 -0.011 0.000 2.422 211 N HA 0.209 4.949 4.740 0.001 0.000 0.264 211 N C -2.137 173.392 175.510 0.032 0.000 1.063 211 N CA -1.789 51.266 53.050 0.008 0.000 0.959 211 N CB 2.092 40.569 38.487 -0.018 0.000 1.087 211 N HN -0.061 nan 8.380 nan 0.000 0.483 212 P HA -0.112 nan 4.420 nan 0.000 0.215 212 P C 0.898 178.210 177.300 0.021 0.000 1.157 212 P CA 1.550 64.666 63.100 0.026 0.000 0.868 212 P CB 0.212 31.931 31.700 0.031 0.000 0.788 213 A N -1.114 121.744 122.820 0.063 0.000 1.877 213 A HA -0.222 4.098 4.320 0.001 0.000 0.216 213 A C 2.158 179.732 177.584 -0.016 0.000 1.186 213 A CA 1.561 53.659 52.037 0.102 0.000 0.620 213 A CB -1.889 17.270 19.000 0.266 0.000 0.822 213 A HN 0.150 nan 8.150 nan 0.000 0.443 214 F N 0.835 120.550 119.950 -0.391 0.000 2.095 214 F HA -0.254 4.274 4.527 0.000 0.000 0.298 214 F C 2.535 178.108 175.800 -0.379 0.000 1.104 214 F CA 2.366 59.925 58.000 -0.735 0.000 1.232 214 F CB -0.467 38.012 39.000 -0.868 0.000 0.987 214 F HN 0.341 nan 8.300 nan 0.000 0.475 215 Q N -0.362 119.343 119.800 -0.159 0.000 2.096 215 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 215 Q C 2.246 178.121 176.000 -0.208 0.000 0.982 215 Q CA 1.749 57.450 55.803 -0.171 0.000 0.850 215 Q CB -0.343 28.372 28.738 -0.039 0.000 0.901 215 Q HN 0.494 nan 8.270 nan 0.000 0.422 216 Q N 0.346 120.060 119.800 -0.143 0.000 2.020 216 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 216 Q C 2.124 178.035 176.000 -0.148 0.000 0.982 216 Q CA 1.223 56.964 55.803 -0.104 0.000 0.838 216 Q CB -0.296 28.416 28.738 -0.044 0.000 0.899 216 Q HN 0.412 nan 8.270 nan 0.000 0.423 217 Q N 0.378 120.061 119.800 -0.195 0.000 2.170 217 Q HA -0.051 4.290 4.340 0.001 0.000 0.203 217 Q C 2.213 178.031 176.000 -0.304 0.000 0.976 217 Q CA 0.591 56.273 55.803 -0.201 0.000 0.858 217 Q CB -0.323 28.326 28.738 -0.148 0.000 0.907 217 Q HN 0.378 nan 8.270 nan 0.000 0.433 218 L N 0.444 121.366 121.223 -0.502 0.000 2.017 218 L HA -0.263 4.078 4.340 0.001 0.000 0.208 218 L C 2.610 179.333 176.870 -0.245 0.000 1.073 218 L CA 1.627 56.176 54.840 -0.485 0.000 0.745 218 L CB -0.300 41.385 42.059 -0.622 0.000 0.894 218 L HN 0.347 nan 8.230 nan 0.000 0.432 219 Q N -0.171 119.516 119.800 -0.188 0.000 2.084 219 Q HA -0.283 4.057 4.340 0.001 0.000 0.202 219 Q C 2.247 178.201 176.000 -0.077 0.000 0.978 219 Q CA 1.767 57.509 55.803 -0.103 0.000 0.844 219 Q CB 0.054 28.744 28.738 -0.079 0.000 0.898 219 Q HN 0.362 nan 8.270 nan 0.000 0.426 220 K N -0.384 119.964 120.400 -0.086 0.000 2.009 220 K HA -0.163 4.157 4.320 0.001 0.000 0.210 220 K C 2.018 178.592 176.600 -0.044 0.000 1.049 220 K CA 1.228 57.481 56.287 -0.056 0.000 0.929 220 K CB -0.215 32.254 32.500 -0.052 0.000 0.714 220 K HN 0.274 nan 8.250 nan 0.000 0.440 221 A N 1.466 124.245 122.820 -0.068 0.000 1.940 221 A HA -0.204 4.117 4.320 0.001 0.000 0.219 221 A C 1.865 179.457 177.584 0.015 0.000 1.176 221 A CA 1.632 53.646 52.037 -0.038 0.000 0.631 221 A CB -0.290 18.650 19.000 -0.101 0.000 0.814 221 A HN 0.268 nan 8.150 nan 0.000 0.446 222 K N -0.441 119.954 120.400 -0.008 0.000 2.057 222 K HA 0.016 4.336 4.320 0.001 0.000 0.206 222 K C 2.367 179.018 176.600 0.085 0.000 1.050 222 K CA 0.963 57.285 56.287 0.058 0.000 0.935 222 K CB -0.310 32.197 32.500 0.012 0.000 0.715 222 K HN 0.427 nan 8.250 nan 0.000 0.439 223 A N 1.819 124.648 122.820 0.016 0.000 1.883 223 A HA -0.256 4.064 4.320 0.001 0.000 0.217 223 A C 2.109 179.660 177.584 -0.054 0.000 1.186 223 A CA 1.775 53.805 52.037 -0.013 0.000 0.624 223 A CB -0.539 18.446 19.000 -0.025 0.000 0.822 223 A HN 0.414 nan 8.150 nan 0.000 0.444 224 E N -1.368 118.794 120.200 -0.063 0.000 2.085 224 E HA -0.238 4.112 4.350 0.001 0.000 0.194 224 E C 1.801 178.205 176.600 -0.327 0.000 0.994 224 E CA 1.530 57.811 56.400 -0.199 0.000 0.801 224 E CB -0.284 29.376 29.700 -0.066 0.000 0.743 224 E HN 0.573 nan 8.360 nan 0.000 0.453 225 F N 1.157 120.999 119.950 -0.179 0.000 2.102 225 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 225 F C 2.124 177.856 175.800 -0.114 0.000 1.105 225 F CA 1.696 59.646 58.000 -0.084 0.000 1.239 225 F CB -0.656 38.366 39.000 0.037 0.000 0.991 225 F HN 0.090 nan 8.300 nan 0.000 0.474 226 A N -0.305 122.438 122.820 -0.129 0.000 1.902 226 A HA -0.224 4.097 4.320 0.001 0.000 0.217 226 A C 2.077 179.531 177.584 -0.217 0.000 1.181 226 A CA 1.614 53.539 52.037 -0.187 0.000 0.623 226 A CB -0.997 17.971 19.000 -0.053 0.000 0.818 226 A HN 0.512 nan 8.150 nan 0.000 0.443 227 Q N 0.380 120.045 119.800 -0.225 0.000 1.967 227 Q HA -0.180 4.161 4.340 0.001 0.000 0.210 227 Q C 0.796 176.717 176.000 -0.131 0.000 1.005 227 Q CA 1.943 57.626 55.803 -0.201 0.000 0.862 227 Q CB -0.497 28.062 28.738 -0.297 0.000 0.939 227 Q HN 0.755 nan 8.270 nan 0.000 0.417 228 H N 0.000 119.015 119.070 -0.091 0.000 2.539 228 H HA 0.000 4.556 4.556 0.001 0.000 0.296 228 H CA 0.000 55.988 56.048 -0.101 0.000 1.023 228 H CB 0.000 29.727 29.762 -0.057 0.000 1.292 228 H HN 0.000 nan 8.280 nan 0.000 0.496