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 3hr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSQSLV HNNANTYLHW YQQKPGKAPK DATA SEQUENCE LLIYKVSNRF SGVPSRFSGS GSGTDFTLTI SSLQPEDFAT YYcSQNTLVP DATA SEQUENCE WTFGQGTKVE IKRTVAAPSV FIFPPSDEQL KSGTASVVcL LNNFYPREAK DATA SEQUENCE VQWKVDNALQ SGNSQESVTE QDSKDSTYSL SSTLTLSKAD YEKHKVYAcE DATA SEQUENCE VTHQGLSSPV TKSFNRGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 I N 3.261 123.850 120.570 0.031 0.000 2.529 2 I HA 0.132 4.306 4.170 0.007 0.000 0.284 2 I C 0.255 176.392 176.117 0.034 0.000 1.082 2 I CA -0.073 61.245 61.300 0.029 0.000 1.406 2 I CB 0.775 38.788 38.000 0.021 0.000 1.405 2 I HN 0.066 nan 8.210 nan 0.000 0.548 3 Q N 7.645 127.467 119.800 0.036 0.000 2.293 3 Q HA 0.530 4.874 4.340 0.007 0.000 0.261 3 Q C -1.433 174.595 176.000 0.047 0.000 0.960 3 Q CA -0.795 55.034 55.803 0.044 0.000 0.882 3 Q CB 2.497 31.260 28.738 0.043 0.000 1.275 3 Q HN 0.533 nan 8.270 nan 0.000 0.445 4 M N 2.859 122.492 119.600 0.055 0.000 2.134 4 M HA 0.363 4.847 4.480 0.007 0.000 0.310 4 M C -1.077 175.270 176.300 0.079 0.000 0.966 4 M CA -0.403 54.931 55.300 0.057 0.000 0.922 4 M CB 2.047 34.666 32.600 0.031 0.000 1.537 4 M HN 0.618 nan 8.290 nan 0.000 0.424 5 T N 3.282 117.886 114.554 0.083 0.000 2.792 5 T HA 0.457 4.811 4.350 0.007 0.000 0.280 5 T C -0.241 174.525 174.700 0.110 0.000 0.990 5 T CA -0.608 61.546 62.100 0.090 0.000 0.960 5 T CB 1.807 70.719 68.868 0.074 0.000 0.939 5 T HN 0.521 nan 8.240 nan 0.000 0.439 6 Q N 1.572 121.444 119.800 0.121 0.000 2.245 6 Q HA 0.676 5.020 4.340 0.007 0.000 0.256 6 Q C -0.770 175.303 176.000 0.122 0.000 0.942 6 Q CA -0.795 55.100 55.803 0.154 0.000 0.896 6 Q CB 1.749 30.592 28.738 0.175 0.000 1.272 6 Q HN 0.598 nan 8.270 nan 0.000 0.442 7 S N 2.758 118.535 115.700 0.128 0.000 2.557 7 S HA 0.555 5.029 4.470 0.007 0.000 0.291 7 S C -2.505 172.143 174.600 0.079 0.000 1.116 7 S CA -1.216 57.037 58.200 0.089 0.000 0.992 7 S CB 1.655 64.899 63.200 0.074 0.000 1.028 7 S HN 0.432 nan 8.310 nan 0.000 0.484 8 P HA 0.407 nan 4.420 nan 0.000 0.279 8 P C 0.307 177.641 177.300 0.056 0.000 1.276 8 P CA -0.595 62.535 63.100 0.051 0.000 0.801 8 P CB 0.683 32.406 31.700 0.038 0.000 1.127 9 S N -1.067 114.662 115.700 0.049 0.000 2.406 9 S HA 0.010 4.484 4.470 0.007 0.000 0.228 9 S C 0.967 175.589 174.600 0.037 0.000 1.020 9 S CA 0.961 59.187 58.200 0.044 0.000 0.965 9 S CB -0.387 62.837 63.200 0.041 0.000 0.798 9 S HN 0.759 nan 8.310 nan 0.000 0.488 10 S N 0.299 116.023 115.700 0.040 0.000 2.570 10 S HA 0.748 5.222 4.470 0.007 0.000 0.270 10 S C -1.406 173.223 174.600 0.050 0.000 1.149 10 S CA -1.204 57.023 58.200 0.045 0.000 0.837 10 S CB 1.892 65.121 63.200 0.047 0.000 1.124 10 S HN 0.294 nan 8.310 nan 0.000 0.465 11 L N -1.845 119.416 121.223 0.063 0.000 2.505 11 L HA 0.905 5.249 4.340 0.007 0.000 0.259 11 L C -0.719 176.213 176.870 0.103 0.000 0.952 11 L CA -0.661 54.218 54.840 0.065 0.000 0.840 11 L CB 1.738 43.820 42.059 0.038 0.000 1.358 11 L HN 0.593 nan 8.230 nan 0.000 0.409 12 S N 0.966 116.732 115.700 0.110 0.000 2.489 12 S HA 0.959 5.433 4.470 0.007 0.000 0.291 12 S C -0.386 174.279 174.600 0.108 0.000 1.151 12 S CA 0.104 58.394 58.200 0.151 0.000 1.082 12 S CB 1.378 64.681 63.200 0.172 0.000 1.019 12 S HN 1.170 nan 8.310 nan 0.000 0.492 13 A N 2.535 125.420 122.820 0.109 0.000 2.547 13 A HA 0.703 5.027 4.320 0.007 0.000 0.297 13 A C -0.351 177.266 177.584 0.054 0.000 1.056 13 A CA -0.754 51.321 52.037 0.063 0.000 0.688 13 A CB 1.219 20.237 19.000 0.030 0.000 1.282 13 A HN 0.660 nan 8.150 nan 0.000 0.400 14 S N 0.025 115.743 115.700 0.030 0.000 2.600 14 S HA 0.392 4.866 4.470 0.007 0.000 0.265 14 S C 0.481 175.077 174.600 -0.006 0.000 1.325 14 S CA -0.577 57.627 58.200 0.007 0.000 1.002 14 S CB 0.954 64.154 63.200 0.001 0.000 0.921 14 S HN 0.794 nan 8.310 nan 0.000 0.554 15 V N 2.080 121.982 119.914 -0.019 0.000 2.540 15 V HA 0.386 4.510 4.120 0.007 0.000 0.297 15 V C 1.473 177.550 176.094 -0.028 0.000 1.024 15 V CA 1.449 63.735 62.300 -0.023 0.000 1.105 15 V CB -0.300 31.506 31.823 -0.030 0.000 0.938 15 V HN 1.282 nan 8.190 nan 0.000 0.482 16 G N 3.770 112.547 108.800 -0.037 0.000 2.194 16 G HA2 -0.182 3.782 3.960 0.007 0.000 0.236 16 G HA3 -0.182 3.782 3.960 0.007 0.000 0.236 16 G C -0.058 174.814 174.900 -0.047 0.000 0.987 16 G CA -0.017 45.057 45.100 -0.044 0.000 0.635 16 G HN 0.664 nan 8.290 nan 0.000 0.520 17 D N 0.190 120.566 120.400 -0.041 0.000 2.362 17 D HA 0.402 5.046 4.640 0.007 0.000 0.242 17 D C 0.858 177.121 176.300 -0.062 0.000 1.132 17 D CA -0.125 53.850 54.000 -0.041 0.000 0.907 17 D CB 0.660 41.445 40.800 -0.025 0.000 1.195 17 D HN 0.434 nan 8.370 nan 0.000 0.429 18 R N 1.468 121.932 120.500 -0.061 0.000 2.210 18 R HA 0.352 4.696 4.340 0.007 0.000 0.338 18 R C -1.279 174.974 176.300 -0.079 0.000 1.062 18 R CA -0.436 55.617 56.100 -0.078 0.000 0.902 18 R CB 0.266 30.525 30.300 -0.067 0.000 1.050 18 R HN 0.129 nan 8.270 nan 0.000 0.461 19 V N 4.259 124.109 119.914 -0.106 0.000 2.435 19 V HA 0.336 4.460 4.120 0.007 0.000 0.290 19 V C -0.192 175.821 176.094 -0.135 0.000 1.030 19 V CA -0.430 61.804 62.300 -0.110 0.000 0.881 19 V CB 2.053 33.799 31.823 -0.127 0.000 0.983 19 V HN 0.812 nan 8.190 nan 0.000 0.445 20 T N 6.489 120.978 114.554 -0.109 0.000 2.809 20 T HA 0.656 5.010 4.350 0.007 0.000 0.284 20 T C -0.451 174.188 174.700 -0.103 0.000 0.992 20 T CA -0.122 61.910 62.100 -0.112 0.000 0.957 20 T CB 0.785 69.613 68.868 -0.068 0.000 0.942 20 T HN 0.378 nan 8.240 nan 0.000 0.439 21 I N 2.554 123.031 120.570 -0.155 0.000 2.433 21 I HA 0.397 4.571 4.170 0.007 0.000 0.292 21 I C 0.356 176.495 176.117 0.038 0.000 1.001 21 I CA -0.698 60.558 61.300 -0.074 0.000 1.119 21 I CB 2.056 39.982 38.000 -0.124 0.000 1.289 21 I HN 0.441 nan 8.210 nan 0.000 0.438 22 T N 4.336 118.989 114.554 0.166 0.000 2.902 22 T HA 0.366 4.720 4.350 0.007 0.000 0.283 22 T C -0.920 174.007 174.700 0.379 0.000 1.009 22 T CA -0.383 61.867 62.100 0.249 0.000 1.051 22 T CB 1.448 70.399 68.868 0.138 0.000 0.999 22 T HN 0.671 nan 8.240 nan 0.000 0.474 23 c N 4.078 122.929 118.600 0.419 0.000 2.446 23 c HA 0.737 5.311 4.570 0.007 0.000 0.329 23 c C -0.435 173.812 174.090 0.263 0.000 1.166 23 c CA -0.829 55.679 56.329 0.298 0.000 1.341 23 c CB 0.270 42.860 42.510 0.133 0.000 1.970 23 c HN 1.027 nan 8.230 nan 0.000 0.452 24 R N 4.268 124.871 120.500 0.171 0.000 2.393 24 R HA 0.615 4.959 4.340 0.007 0.000 0.315 24 R C -0.470 175.902 176.300 0.120 0.000 0.952 24 R CA 0.054 56.232 56.100 0.130 0.000 0.842 24 R CB 1.543 31.892 30.300 0.082 0.000 1.163 24 R HN 0.792 nan 8.270 nan 0.000 0.450 25 S N 1.196 116.982 115.700 0.143 0.000 2.617 25 S HA 0.172 4.646 4.470 0.007 0.000 0.283 25 S C 0.913 175.555 174.600 0.070 0.000 1.189 25 S CA -0.415 57.851 58.200 0.109 0.000 1.036 25 S CB 1.444 64.737 63.200 0.154 0.000 1.014 25 S HN 0.744 nan 8.310 nan 0.000 0.522 26 S N 2.374 118.106 115.700 0.052 0.000 2.535 26 S HA 0.301 4.775 4.470 0.007 0.000 0.214 26 S C 0.377 174.997 174.600 0.033 0.000 0.980 26 S CA -0.259 57.964 58.200 0.038 0.000 0.907 26 S CB -0.051 63.168 63.200 0.033 0.000 0.790 26 S HN 0.710 nan 8.310 nan 0.000 0.510 27 Q N 1.223 121.048 119.800 0.041 0.000 2.394 27 Q HA 0.436 4.780 4.340 0.007 0.000 0.273 27 Q C -0.998 175.035 176.000 0.054 0.000 1.089 27 Q CA -0.481 55.344 55.803 0.037 0.000 0.812 27 Q CB 2.348 31.103 28.738 0.029 0.000 1.353 27 Q HN 0.344 nan 8.270 nan 0.000 0.438 28 S N 1.646 117.373 115.700 0.046 0.000 2.558 28 S HA 0.020 4.494 4.470 0.007 0.000 0.293 28 S C 0.641 175.288 174.600 0.078 0.000 1.292 28 S CA 0.125 58.362 58.200 0.061 0.000 1.063 28 S CB 0.101 63.325 63.200 0.039 0.000 0.831 28 S HN 0.538 nan 8.310 nan 0.000 0.499 29 L N 5.311 126.611 121.223 0.128 0.000 2.818 29 L HA 0.258 4.602 4.340 0.007 0.000 0.243 29 L C 0.257 177.194 176.870 0.110 0.000 1.185 29 L CA -0.413 54.486 54.840 0.099 0.000 0.988 29 L CB 0.216 42.307 42.059 0.053 0.000 1.292 29 L HN 0.617 nan 8.230 nan 0.000 0.519 30 V N -2.860 117.118 119.914 0.108 0.000 2.455 30 V HA 0.244 4.368 4.120 0.007 0.000 0.273 30 V C 0.385 176.562 176.094 0.137 0.000 1.045 30 V CA -0.472 61.894 62.300 0.109 0.000 0.976 30 V CB 0.541 32.410 31.823 0.077 0.000 0.993 30 V HN 0.170 nan 8.190 nan 0.000 0.475 31 H N 4.655 123.787 119.070 0.103 0.000 2.603 31 H HA 0.247 4.808 4.556 0.008 0.000 0.370 31 H C 1.076 176.457 175.328 0.089 0.000 1.225 31 H CA 0.175 56.301 56.048 0.130 0.000 1.410 31 H CB 1.344 31.271 29.762 0.275 0.000 1.495 31 H HN 0.837 nan 8.280 nan 0.000 0.602 32 N N 1.404 120.096 118.700 -0.012 0.000 2.132 32 N HA -0.223 4.521 4.740 0.007 0.000 0.191 32 N C 1.149 176.785 175.510 0.211 0.000 1.015 32 N CA 1.568 54.670 53.050 0.087 0.000 0.864 32 N CB -0.258 38.234 38.487 0.008 0.000 1.006 32 N HN 0.637 nan 8.380 nan 0.000 0.430 33 N N 0.014 118.955 118.700 0.402 0.000 2.521 33 N HA 0.114 4.858 4.740 0.007 0.000 0.188 33 N C 0.646 176.245 175.510 0.148 0.000 1.146 33 N CA 0.931 54.116 53.050 0.226 0.000 0.893 33 N CB 0.144 38.738 38.487 0.179 0.000 0.975 33 N HN 0.163 nan 8.380 nan 0.000 0.451 34 A N -2.016 120.899 122.820 0.158 0.000 3.526 34 A HA -0.237 4.087 4.320 0.007 0.000 0.254 34 A C 0.038 177.645 177.584 0.038 0.000 1.109 34 A CA 0.423 52.511 52.037 0.085 0.000 1.395 34 A CB -2.431 16.601 19.000 0.053 0.000 1.057 34 A HN 0.463 nan 8.150 nan 0.000 0.901 35 N N 0.661 119.368 118.700 0.012 0.000 2.467 35 N HA 0.462 5.206 4.740 0.007 0.000 0.262 35 N C 0.163 175.548 175.510 -0.209 0.000 1.234 35 N CA 1.107 54.037 53.050 -0.201 0.000 0.952 35 N CB 1.058 39.262 38.487 -0.472 0.000 1.158 35 N HN 0.775 nan 8.380 nan 0.000 0.463 36 T N -0.315 114.047 114.554 -0.320 0.000 2.833 36 T HA 0.344 4.698 4.350 0.007 0.000 0.297 36 T C -0.819 173.634 174.700 -0.412 0.000 1.015 36 T CA -0.645 61.330 62.100 -0.208 0.000 0.963 36 T CB -0.347 68.511 68.868 -0.017 0.000 0.955 36 T HN 0.280 nan 8.240 nan 0.000 0.449 37 Y N 4.517 124.701 120.300 -0.194 0.000 2.767 37 Y HA 0.448 5.001 4.550 0.006 0.000 0.354 37 Y C 0.200 175.594 175.900 -0.844 0.000 1.292 37 Y CA -0.972 56.904 58.100 -0.372 0.000 1.749 37 Y CB -0.026 38.318 38.460 -0.192 0.000 1.841 37 Y HN 0.607 nan 8.280 nan 0.000 0.454 38 L N 2.485 123.195 121.223 -0.856 0.000 2.307 38 L HA 0.601 4.945 4.340 0.007 0.000 0.284 38 L C -0.951 175.337 176.870 -0.969 0.000 1.023 38 L CA -0.228 53.996 54.840 -1.026 0.000 0.810 38 L CB 0.804 42.099 42.059 -1.273 0.000 1.231 38 L HN 0.438 nan 8.230 nan 0.000 0.423 39 H N 1.770 120.588 119.070 -0.421 0.000 2.907 39 H HA 0.580 5.142 4.556 0.010 0.000 0.361 39 H C -1.789 173.254 175.328 -0.475 0.000 1.194 39 H CA -0.591 55.269 56.048 -0.314 0.000 1.152 39 H CB 1.273 30.899 29.762 -0.227 0.000 1.867 39 H HN 0.545 nan 8.280 nan 0.000 0.561 40 W N 0.865 122.123 121.300 -0.071 0.000 2.739 40 W HA 0.473 5.136 4.660 0.005 0.000 0.331 40 W C -1.366 175.023 176.519 -0.216 0.000 1.049 40 W CA -0.564 56.779 57.345 -0.003 0.000 1.234 40 W CB 1.125 30.614 29.460 0.048 0.000 1.404 40 W HN 0.426 nan 8.180 nan 0.000 0.477 41 Y N 1.306 121.856 120.300 0.418 0.000 2.509 41 Y HA 0.430 4.982 4.550 0.003 0.000 0.341 41 Y C 0.054 176.075 175.900 0.201 0.000 1.038 41 Y CA -1.199 57.059 58.100 0.263 0.000 1.089 41 Y CB 2.105 40.708 38.460 0.239 0.000 1.241 41 Y HN 0.260 nan 8.280 nan 0.000 0.468 42 Q N 2.705 122.591 119.800 0.144 0.000 2.330 42 Q HA 0.319 4.663 4.340 0.007 0.000 0.269 42 Q C -1.602 174.342 176.000 -0.093 0.000 1.022 42 Q CA -0.855 54.825 55.803 -0.206 0.000 0.796 42 Q CB 1.819 30.380 28.738 -0.294 0.000 1.271 42 Q HN 0.805 nan 8.270 nan 0.000 0.450 43 Q N 4.081 123.800 119.800 -0.134 0.000 2.327 43 Q HA 0.348 4.692 4.340 0.007 0.000 0.270 43 Q C -1.268 174.681 176.000 -0.086 0.000 1.022 43 Q CA -0.560 55.223 55.803 -0.033 0.000 0.773 43 Q CB 1.280 30.072 28.738 0.090 0.000 1.251 43 Q HN 0.448 nan 8.270 nan 0.000 0.457 44 K N 4.024 124.400 120.400 -0.040 0.000 2.118 44 K HA 0.405 4.729 4.320 0.007 0.000 0.264 44 K C -2.440 174.180 176.600 0.035 0.000 1.000 44 K CA -1.835 54.453 56.287 0.002 0.000 0.929 44 K CB 0.626 33.154 32.500 0.047 0.000 1.021 44 K HN 0.449 nan 8.250 nan 0.000 0.463 45 P HA -0.044 nan 4.420 nan 0.000 0.268 45 P C 0.609 177.949 177.300 0.067 0.000 1.205 45 P CA 0.617 63.772 63.100 0.090 0.000 0.771 45 P CB 0.467 32.268 31.700 0.169 0.000 0.858 46 G N 0.789 109.617 108.800 0.048 0.000 2.189 46 G HA2 -0.235 3.729 3.960 0.007 0.000 0.267 46 G HA3 -0.235 3.729 3.960 0.007 0.000 0.267 46 G C 0.151 175.062 174.900 0.018 0.000 0.975 46 G CA 0.307 45.425 45.100 0.031 0.000 0.644 46 G HN 0.524 nan 8.290 nan 0.000 0.537 47 K N 0.215 120.625 120.400 0.017 0.000 2.281 47 K HA 0.800 5.124 4.320 0.007 0.000 0.242 47 K C 0.493 177.088 176.600 -0.008 0.000 0.971 47 K CA -0.137 56.155 56.287 0.009 0.000 0.834 47 K CB 1.660 34.173 32.500 0.021 0.000 1.181 47 K HN 0.644 nan 8.250 nan 0.000 0.435 48 A N 2.641 125.454 122.820 -0.012 0.000 2.483 48 A HA 0.321 4.645 4.320 0.007 0.000 0.238 48 A C -2.058 175.516 177.584 -0.017 0.000 1.070 48 A CA -0.667 51.353 52.037 -0.029 0.000 0.770 48 A CB -0.746 18.242 19.000 -0.021 0.000 1.008 48 A HN 0.341 nan 8.150 nan 0.000 0.497 49 P HA 0.224 nan 4.420 nan 0.000 0.269 49 P C -0.585 176.772 177.300 0.095 0.000 1.217 49 P CA 0.139 63.248 63.100 0.015 0.000 0.783 49 P CB 0.417 32.058 31.700 -0.099 0.000 0.898 50 K N 0.992 121.497 120.400 0.176 0.000 2.468 50 K HA 0.383 4.707 4.320 0.007 0.000 0.252 50 K C -1.077 175.614 176.600 0.151 0.000 0.932 50 K CA -1.119 55.260 56.287 0.153 0.000 0.794 50 K CB 1.869 34.422 32.500 0.088 0.000 1.241 50 K HN 0.240 nan 8.250 nan 0.000 0.428 51 L N 4.548 125.759 121.223 -0.020 0.000 2.418 51 L HA 0.109 4.453 4.340 0.007 0.000 0.274 51 L C 0.332 177.130 176.870 -0.121 0.000 1.135 51 L CA 0.586 55.209 54.840 -0.361 0.000 0.870 51 L CB 0.089 41.695 42.059 -0.754 0.000 1.154 51 L HN 0.747 nan 8.230 nan 0.000 0.462 52 L N 5.133 126.283 121.223 -0.122 0.000 2.265 52 L HA 0.255 4.599 4.340 0.007 0.000 0.195 52 L C 0.033 176.963 176.870 0.100 0.000 1.083 52 L CA 0.195 55.023 54.840 -0.021 0.000 0.798 52 L CB 0.071 42.068 42.059 -0.104 0.000 0.989 52 L HN 0.441 nan 8.230 nan 0.000 0.472 53 I N -0.259 120.380 120.570 0.115 0.000 2.498 53 I HA 0.273 4.447 4.170 0.007 0.000 0.290 53 I C -0.955 175.284 176.117 0.203 0.000 1.032 53 I CA -0.665 60.739 61.300 0.172 0.000 1.073 53 I CB 1.514 39.670 38.000 0.260 0.000 1.251 53 I HN 0.044 nan 8.210 nan 0.000 0.426 54 Y N 2.580 122.947 120.300 0.110 0.000 2.570 54 Y HA 0.590 5.147 4.550 0.012 0.000 0.345 54 Y C 0.324 176.336 175.900 0.186 0.000 1.014 54 Y CA -1.738 56.481 58.100 0.199 0.000 1.063 54 Y CB 1.030 39.475 38.460 -0.025 0.000 1.272 54 Y HN 0.554 nan 8.280 nan 0.000 0.477 55 K N 2.391 122.989 120.400 0.329 0.000 3.311 55 K HA -0.233 4.091 4.320 0.007 0.000 0.270 55 K C 0.187 176.711 176.600 -0.127 0.000 0.927 55 K CA 1.054 57.308 56.287 -0.056 0.000 0.706 55 K CB -1.332 31.121 32.500 -0.078 0.000 1.418 55 K HN 0.859 nan 8.250 nan 0.000 0.459 56 V N -3.732 116.120 119.914 -0.102 0.000 0.508 56 V HA -0.466 3.658 4.120 0.007 0.000 0.092 56 V C 1.280 177.416 176.094 0.071 0.000 2.282 56 V CA 2.466 64.770 62.300 0.006 0.000 3.591 56 V CB -1.437 30.424 31.823 0.063 0.000 0.878 56 V HN 0.785 nan 8.190 nan 0.000 0.919 57 S N -1.260 114.420 115.700 -0.033 0.000 2.649 57 S HA 0.255 4.729 4.470 0.007 0.000 0.246 57 S C 0.244 174.772 174.600 -0.120 0.000 1.057 57 S CA 0.110 58.287 58.200 -0.038 0.000 1.051 57 S CB 0.175 63.362 63.200 -0.022 0.000 1.018 57 S HN 0.704 nan 8.310 nan 0.000 0.569 58 N N 2.678 121.199 118.700 -0.298 0.000 2.488 58 N HA 0.240 4.984 4.740 0.007 0.000 0.274 58 N C -0.680 174.637 175.510 -0.321 0.000 1.111 58 N CA -0.105 52.673 53.050 -0.453 0.000 0.974 58 N CB 0.845 38.732 38.487 -1.001 0.000 1.089 58 N HN 0.292 nan 8.380 nan 0.000 0.465 59 R N 1.680 122.135 120.500 -0.075 0.000 2.298 59 R HA 0.174 4.518 4.340 0.007 0.000 0.310 59 R C 0.114 176.574 176.300 0.267 0.000 1.068 59 R CA -0.448 55.711 56.100 0.099 0.000 0.957 59 R CB 0.688 31.045 30.300 0.095 0.000 1.003 59 R HN 0.502 nan 8.270 nan 0.000 0.454 60 F N 1.436 121.518 119.950 0.220 0.000 2.490 60 F HA -0.003 4.523 4.527 -0.002 0.000 0.336 60 F C 0.480 176.355 175.800 0.124 0.000 1.178 60 F CA 0.027 58.172 58.000 0.242 0.000 1.301 60 F CB 0.856 39.942 39.000 0.144 0.000 1.175 60 F HN 0.414 nan 8.300 nan 0.000 0.593 61 S N 2.973 118.169 115.700 -0.838 0.000 2.596 61 S HA 0.304 4.778 4.470 0.007 0.000 0.298 61 S C 0.854 175.198 174.600 -0.426 0.000 1.255 61 S CA 0.749 58.567 58.200 -0.636 0.000 1.083 61 S CB 0.084 62.830 63.200 -0.757 0.000 0.837 61 S HN 1.203 nan 8.310 nan 0.000 0.499 62 G N 1.469 110.173 108.800 -0.160 0.000 2.313 62 G HA2 -0.265 3.699 3.960 0.007 0.000 0.215 62 G HA3 -0.265 3.699 3.960 0.007 0.000 0.215 62 G C 0.236 175.156 174.900 0.035 0.000 1.023 62 G CA -0.213 44.856 45.100 -0.052 0.000 0.626 62 G HN 1.593 nan 8.290 nan 0.000 0.503 63 V N 0.974 120.928 119.914 0.067 0.000 2.508 63 V HA 0.663 4.787 4.120 0.007 0.000 0.281 63 V C -1.280 174.933 176.094 0.198 0.000 1.041 63 V CA -1.671 60.712 62.300 0.138 0.000 1.016 63 V CB 0.584 32.474 31.823 0.111 0.000 0.984 63 V HN 0.174 nan 8.190 nan 0.000 0.478 64 P HA 0.086 nan 4.420 nan 0.000 0.267 64 P C 0.902 178.326 177.300 0.206 0.000 1.201 64 P CA 0.574 63.807 63.100 0.221 0.000 0.775 64 P CB 0.476 32.317 31.700 0.236 0.000 0.854 65 S N 1.527 117.277 115.700 0.083 0.000 2.607 65 S HA -0.096 4.378 4.470 0.007 0.000 0.224 65 S C 1.430 176.020 174.600 -0.017 0.000 0.969 65 S CA 0.068 58.297 58.200 0.048 0.000 0.927 65 S CB -0.639 62.571 63.200 0.018 0.000 0.772 65 S HN 0.548 nan 8.310 nan 0.000 0.533 66 R N 0.065 120.495 120.500 -0.118 0.000 2.235 66 R HA 0.121 4.465 4.340 0.007 0.000 0.213 66 R C -0.519 175.563 176.300 -0.364 0.000 1.059 66 R CA 0.327 56.258 56.100 -0.280 0.000 0.997 66 R CB -0.527 29.532 30.300 -0.401 0.000 0.884 66 R HN 0.411 nan 8.270 nan 0.000 0.462 67 F N 2.271 122.202 119.950 -0.033 0.000 2.411 67 F HA 0.303 4.835 4.527 0.009 0.000 0.350 67 F C 0.427 176.187 175.800 -0.066 0.000 1.114 67 F CA -0.440 57.523 58.000 -0.061 0.000 1.135 67 F CB 1.529 40.521 39.000 -0.013 0.000 1.120 67 F HN 0.074 nan 8.300 nan 0.000 0.495 68 S N 1.191 116.919 115.700 0.047 0.000 2.588 68 S HA 0.942 5.416 4.470 0.007 0.000 0.275 68 S C -0.616 173.951 174.600 -0.056 0.000 1.130 68 S CA -0.906 57.295 58.200 0.001 0.000 0.855 68 S CB 1.800 64.988 63.200 -0.021 0.000 1.116 68 S HN 0.883 nan 8.310 nan 0.000 0.472 69 G N 0.246 109.033 108.800 -0.021 0.000 2.482 69 G HA2 0.727 4.691 3.960 0.007 0.000 0.317 69 G HA3 0.727 4.691 3.960 0.007 0.000 0.317 69 G C -0.711 174.226 174.900 0.061 0.000 1.241 69 G CA -0.553 44.554 45.100 0.012 0.000 0.967 69 G HN 1.450 nan 8.290 nan 0.000 0.482 70 S N -0.705 115.066 115.700 0.118 0.000 2.671 70 S HA 0.974 5.448 4.470 0.007 0.000 0.277 70 S C -0.010 174.715 174.600 0.208 0.000 1.165 70 S CA -0.144 58.127 58.200 0.118 0.000 0.822 70 S CB 1.711 64.940 63.200 0.048 0.000 1.150 70 S HN 2.581 nan 8.310 nan 0.000 0.479 71 G N -0.068 108.803 108.800 0.118 0.000 2.381 71 G HA2 0.449 4.413 3.960 0.007 0.000 0.672 71 G HA3 0.449 4.413 3.960 0.007 0.000 0.672 71 G C -0.694 174.177 174.900 -0.048 0.000 1.324 71 G CA -0.099 45.000 45.100 -0.002 0.000 0.975 71 G HN 2.252 nan 8.290 nan 0.000 0.593 72 S N -1.209 114.276 115.700 -0.359 0.000 2.537 72 S HA 0.858 5.332 4.470 0.007 0.000 0.270 72 S C 1.231 175.602 174.600 -0.381 0.000 1.142 72 S CA 0.724 58.800 58.200 -0.206 0.000 0.870 72 S CB 1.433 64.579 63.200 -0.091 0.000 1.112 72 S HN 2.982 nan 8.310 nan 0.000 0.466 73 G N 2.041 110.800 108.800 -0.068 0.000 5.186 73 G HA2 -0.393 3.571 3.960 0.007 0.000 0.291 73 G HA3 -0.393 3.571 3.960 0.007 0.000 0.291 73 G C 0.970 175.863 174.900 -0.012 0.000 1.394 73 G CA 1.458 46.553 45.100 -0.009 0.000 1.121 73 G HN 1.413 nan 8.290 nan 0.000 0.802 74 T N 0.144 114.542 114.554 -0.261 0.000 2.989 74 T HA 0.353 4.707 4.350 0.007 0.000 0.250 74 T C -0.133 174.356 174.700 -0.353 0.000 0.981 74 T CA 0.939 62.945 62.100 -0.157 0.000 0.980 74 T CB 0.327 69.148 68.868 -0.079 0.000 1.133 74 T HN 0.451 nan 8.240 nan 0.000 0.489 75 D N -0.008 119.965 120.400 -0.712 0.000 2.498 75 D HA 0.619 5.263 4.640 0.007 0.000 0.247 75 D C -1.358 174.459 176.300 -0.806 0.000 1.070 75 D CA -0.309 53.388 54.000 -0.506 0.000 0.842 75 D CB 1.612 42.280 40.800 -0.219 0.000 1.361 75 D HN 0.110 nan 8.370 nan 0.000 0.484 76 F N 0.185 120.204 119.950 0.115 0.000 2.601 76 F HA 0.554 5.086 4.527 0.008 0.000 0.309 76 F C -0.120 175.859 175.800 0.298 0.000 1.089 76 F CA -0.773 57.347 58.000 0.199 0.000 0.940 76 F CB 2.508 41.637 39.000 0.214 0.000 1.273 76 F HN 0.012 nan 8.300 nan 0.000 0.450 77 T N 3.039 117.850 114.554 0.428 0.000 2.886 77 T HA 0.548 4.902 4.350 0.007 0.000 0.292 77 T C -1.571 173.070 174.700 -0.098 0.000 1.012 77 T CA -0.492 61.712 62.100 0.175 0.000 0.982 77 T CB 1.808 70.707 68.868 0.051 0.000 1.018 77 T HN 0.458 nan 8.240 nan 0.000 0.451 78 L N 3.389 124.260 121.223 -0.587 0.000 2.296 78 L HA 0.685 5.029 4.340 0.007 0.000 0.286 78 L C -0.439 176.160 176.870 -0.452 0.000 1.023 78 L CA 0.183 54.491 54.840 -0.886 0.000 0.812 78 L CB 1.270 42.282 42.059 -1.744 0.000 1.223 78 L HN 0.641 nan 8.230 nan 0.000 0.421 79 T N 6.358 120.737 114.554 -0.291 0.000 2.807 79 T HA 0.590 4.944 4.350 0.007 0.000 0.279 79 T C -0.176 174.411 174.700 -0.188 0.000 0.993 79 T CA -0.135 61.843 62.100 -0.203 0.000 0.970 79 T CB 0.960 69.745 68.868 -0.138 0.000 0.950 79 T HN 0.439 nan 8.240 nan 0.000 0.441 80 I N 2.853 123.290 120.570 -0.221 0.000 2.359 80 I HA 0.208 4.382 4.170 0.007 0.000 0.284 80 I C 1.419 177.389 176.117 -0.245 0.000 1.018 80 I CA -0.641 60.472 61.300 -0.311 0.000 1.173 80 I CB 1.448 39.244 38.000 -0.341 0.000 1.326 80 I HN 0.743 nan 8.210 nan 0.000 0.462 81 S N 2.381 117.944 115.700 -0.230 0.000 2.515 81 S HA -0.007 4.467 4.470 0.007 0.000 0.231 81 S C 0.849 175.365 174.600 -0.141 0.000 0.987 81 S CA 0.095 58.201 58.200 -0.156 0.000 0.936 81 S CB 0.079 63.204 63.200 -0.126 0.000 0.766 81 S HN 0.583 nan 8.310 nan 0.000 0.528 82 S N 0.561 116.155 115.700 -0.176 0.000 2.423 82 S HA 0.418 4.892 4.470 0.007 0.000 0.213 82 S C -0.871 173.642 174.600 -0.145 0.000 1.131 82 S CA -0.797 57.323 58.200 -0.133 0.000 1.155 82 S CB 0.210 63.343 63.200 -0.111 0.000 1.202 82 S HN 0.411 nan 8.310 nan 0.000 0.441 83 L N 4.527 125.683 121.223 -0.112 0.000 2.490 83 L HA 0.371 4.715 4.340 0.007 0.000 0.274 83 L C -0.034 176.810 176.870 -0.043 0.000 1.201 83 L CA 1.211 56.003 54.840 -0.080 0.000 0.869 83 L CB 0.520 42.556 42.059 -0.038 0.000 1.123 83 L HN 0.592 nan 8.230 nan 0.000 0.484 84 Q N 5.495 125.288 119.800 -0.013 0.000 2.348 84 Q HA 0.373 4.717 4.340 0.007 0.000 0.271 84 Q C -1.956 174.081 176.000 0.061 0.000 1.067 84 Q CA -1.877 53.934 55.803 0.015 0.000 0.839 84 Q CB 1.318 30.066 28.738 0.017 0.000 1.354 84 Q HN 0.388 nan 8.270 nan 0.000 0.447 85 P HA -0.193 nan 4.420 nan 0.000 0.219 85 P C 0.915 178.276 177.300 0.102 0.000 1.146 85 P CA 1.300 64.429 63.100 0.048 0.000 0.808 85 P CB 0.354 32.051 31.700 -0.005 0.000 0.779 86 E N -0.804 119.463 120.200 0.113 0.000 2.482 86 E HA -0.114 4.240 4.350 0.007 0.000 0.196 86 E C 0.417 177.156 176.600 0.233 0.000 1.047 86 E CA 0.812 57.304 56.400 0.152 0.000 0.869 86 E CB -0.748 29.024 29.700 0.121 0.000 0.836 86 E HN 0.235 nan 8.360 nan 0.000 0.520 87 D N 0.806 121.363 120.400 0.262 0.000 2.349 87 D HA -0.001 4.643 4.640 0.007 0.000 0.224 87 D C -0.132 176.405 176.300 0.395 0.000 1.029 87 D CA -0.046 54.176 54.000 0.369 0.000 0.879 87 D CB -0.598 40.395 40.800 0.321 0.000 0.906 87 D HN 0.174 nan 8.370 nan 0.000 0.528 88 F N 1.801 121.863 119.950 0.186 0.000 2.546 88 F HA 0.252 4.783 4.527 0.006 0.000 0.388 88 F C 0.223 176.103 175.800 0.133 0.000 1.051 88 F CA -0.135 57.964 58.000 0.164 0.000 1.130 88 F CB 0.061 39.121 39.000 0.100 0.000 1.044 88 F HN -0.067 nan 8.300 nan 0.000 0.553 89 A N 3.689 126.305 122.820 -0.339 0.000 2.567 89 A HA 0.537 4.861 4.320 0.007 0.000 0.291 89 A C -0.834 176.522 177.584 -0.380 0.000 1.048 89 A CA -0.876 50.921 52.037 -0.401 0.000 0.661 89 A CB 0.711 19.458 19.000 -0.421 0.000 1.288 89 A HN 0.469 nan 8.150 nan 0.000 0.424 90 T N 1.308 115.641 114.554 -0.369 0.000 2.837 90 T HA 0.602 4.956 4.350 0.007 0.000 0.285 90 T C -1.121 173.323 174.700 -0.427 0.000 0.984 90 T CA 0.429 62.356 62.100 -0.289 0.000 1.049 90 T CB 0.181 68.894 68.868 -0.257 0.000 0.947 90 T HN 0.348 nan 8.240 nan 0.000 0.472 91 Y N 1.440 121.616 120.300 -0.206 0.000 2.377 91 Y HA 0.545 5.099 4.550 0.008 0.000 0.339 91 Y C -0.569 175.279 175.900 -0.086 0.000 1.011 91 Y CA -1.032 57.069 58.100 0.001 0.000 1.093 91 Y CB 1.304 39.836 38.460 0.119 0.000 1.201 91 Y HN 0.586 nan 8.280 nan 0.000 0.455 92 Y N 1.475 122.055 120.300 0.467 0.000 2.406 92 Y HA 0.470 5.024 4.550 0.007 0.000 0.340 92 Y C 0.038 176.132 175.900 0.323 0.000 0.975 92 Y CA -1.451 56.875 58.100 0.378 0.000 1.056 92 Y CB 1.256 39.906 38.460 0.317 0.000 1.210 92 Y HN 0.777 nan 8.280 nan 0.000 0.448 93 c N 0.897 119.519 118.600 0.036 0.000 2.500 93 c HA 0.919 5.493 4.570 0.007 0.000 0.367 93 c C 0.339 174.346 174.090 -0.139 0.000 1.283 93 c CA -0.484 55.479 56.329 -0.610 0.000 2.456 93 c CB 0.540 42.320 42.510 -1.218 0.000 2.457 93 c HN 0.941 nan 8.230 nan 0.000 0.632 94 S N 1.105 116.628 115.700 -0.295 0.000 2.552 94 S HA 0.628 5.102 4.470 0.007 0.000 0.272 94 S C -1.477 172.875 174.600 -0.415 0.000 1.150 94 S CA -0.556 57.438 58.200 -0.342 0.000 0.849 94 S CB 1.467 64.335 63.200 -0.553 0.000 1.113 94 S HN 1.324 nan 8.310 nan 0.000 0.458 95 Q N 1.509 121.057 119.800 -0.419 0.000 2.337 95 Q HA 0.601 4.945 4.340 0.007 0.000 0.266 95 Q C -0.503 175.239 176.000 -0.429 0.000 1.023 95 Q CA -0.564 54.993 55.803 -0.410 0.000 0.829 95 Q CB 1.286 29.840 28.738 -0.307 0.000 1.306 95 Q HN 0.669 nan 8.270 nan 0.000 0.449 96 N N 0.599 119.025 118.700 -0.458 0.000 2.227 96 N HA -0.044 4.700 4.740 0.007 0.000 0.196 96 N C 0.687 175.907 175.510 -0.482 0.000 1.142 96 N CA 0.762 53.326 53.050 -0.811 0.000 0.887 96 N CB 0.691 38.770 38.487 -0.681 0.000 1.022 96 N HN 0.855 nan 8.380 nan 0.000 0.500 97 T N 0.183 114.639 114.554 -0.163 0.000 2.915 97 T HA 0.042 4.396 4.350 0.007 0.000 0.269 97 T C 0.600 175.333 174.700 0.055 0.000 1.071 97 T CA 0.914 63.055 62.100 0.069 0.000 1.132 97 T CB 0.123 69.136 68.868 0.242 0.000 0.878 97 T HN -0.041 nan 8.240 nan 0.000 0.479 98 L N 0.788 122.019 121.223 0.012 0.000 2.354 98 L HA 0.664 5.008 4.340 0.007 0.000 0.264 98 L C -0.789 176.178 176.870 0.162 0.000 1.008 98 L CA -1.186 53.691 54.840 0.062 0.000 0.819 98 L CB 2.456 44.534 42.059 0.032 0.000 1.339 98 L HN -0.212 nan 8.230 nan 0.000 0.420 99 V N 1.918 121.928 119.914 0.159 0.000 2.427 99 V HA 0.461 4.585 4.120 0.007 0.000 0.286 99 V C -1.831 174.316 176.094 0.088 0.000 1.034 99 V CA -1.285 61.119 62.300 0.174 0.000 0.893 99 V CB 1.165 33.052 31.823 0.106 0.000 0.982 99 V HN 0.675 nan 8.190 nan 0.000 0.452 100 P HA 0.184 nan 4.420 nan 0.000 0.274 100 P C -0.967 176.468 177.300 0.225 0.000 1.237 100 P CA -0.561 62.593 63.100 0.089 0.000 0.793 100 P CB 0.601 32.324 31.700 0.039 0.000 0.977 101 W N 1.263 122.521 121.300 -0.070 0.000 2.190 101 W HA 0.356 5.017 4.660 0.002 0.000 0.330 101 W C 0.811 177.234 176.519 -0.160 0.000 1.299 101 W CA -0.017 57.249 57.345 -0.132 0.000 1.215 101 W CB -0.308 29.061 29.460 -0.151 0.000 1.147 101 W HN 0.347 nan 8.180 nan 0.000 0.563 102 T N -0.283 114.237 114.554 -0.057 0.000 2.896 102 T HA 0.799 5.153 4.350 0.007 0.000 0.297 102 T C -1.185 173.302 174.700 -0.355 0.000 1.108 102 T CA -0.857 61.187 62.100 -0.092 0.000 1.004 102 T CB 1.671 70.534 68.868 -0.007 0.000 1.159 102 T HN 0.060 nan 8.240 nan 0.000 0.499 103 F N 0.026 119.984 119.950 0.015 0.000 2.561 103 F HA 0.710 5.239 4.527 0.004 0.000 0.321 103 F C 1.183 177.021 175.800 0.063 0.000 1.065 103 F CA -0.669 57.341 58.000 0.017 0.000 0.934 103 F CB 1.904 40.878 39.000 -0.043 0.000 1.215 103 F HN 1.040 nan 8.300 nan 0.000 0.471 104 G N 0.585 109.556 108.800 0.286 0.000 2.684 104 G HA2 0.203 4.167 3.960 0.007 0.000 0.255 104 G HA3 0.203 4.167 3.960 0.007 0.000 0.255 104 G C 0.503 175.610 174.900 0.345 0.000 1.219 104 G CA -0.391 44.851 45.100 0.238 0.000 0.901 104 G HN 0.678 nan 8.290 nan 0.000 0.548 105 Q N -0.223 119.719 119.800 0.237 0.000 2.432 105 Q HA 0.246 4.590 4.340 0.007 0.000 0.205 105 Q C 0.791 176.909 176.000 0.196 0.000 0.945 105 Q CA 0.976 56.912 55.803 0.223 0.000 0.924 105 Q CB -0.151 28.668 28.738 0.135 0.000 1.016 105 Q HN 1.841 nan 8.270 nan 0.000 0.503 106 G N 0.279 109.104 108.800 0.040 0.000 2.697 106 G HA2 -0.109 3.855 3.960 0.007 0.000 0.686 106 G HA3 -0.109 3.855 3.960 0.007 0.000 0.686 106 G C -0.973 173.831 174.900 -0.161 0.000 1.179 106 G CA -0.313 44.523 45.100 -0.439 0.000 0.765 106 G HN 0.160 nan 8.290 nan 0.000 0.649 107 T N 3.351 117.828 114.554 -0.127 0.000 2.815 107 T HA 0.497 4.851 4.350 0.007 0.000 0.289 107 T C 0.145 174.863 174.700 0.030 0.000 1.000 107 T CA -0.719 61.388 62.100 0.012 0.000 0.958 107 T CB 1.605 70.530 68.868 0.096 0.000 0.944 107 T HN 0.551 nan 8.240 nan 0.000 0.442 108 K N 3.025 123.427 120.400 0.003 0.000 2.322 108 K HA 0.424 4.748 4.320 0.007 0.000 0.283 108 K C -0.767 175.861 176.600 0.047 0.000 1.042 108 K CA -0.293 55.987 56.287 -0.012 0.000 0.958 108 K CB 0.883 33.371 32.500 -0.019 0.000 0.984 108 K HN 0.383 nan 8.250 nan 0.000 0.473 109 V N 4.223 124.169 119.914 0.052 0.000 2.448 109 V HA 0.317 4.441 4.120 0.007 0.000 0.295 109 V C 0.008 176.206 176.094 0.173 0.000 1.025 109 V CA -0.744 61.631 62.300 0.125 0.000 0.859 109 V CB 1.676 33.621 31.823 0.203 0.000 0.988 109 V HN 0.716 nan 8.190 nan 0.000 0.431 110 E N 4.907 125.282 120.200 0.293 0.000 2.288 110 E HA 0.524 4.878 4.350 0.007 0.000 0.268 110 E C -1.265 175.546 176.600 0.353 0.000 0.885 110 E CA -0.741 55.967 56.400 0.514 0.000 0.767 110 E CB 2.505 32.526 29.700 0.534 0.000 1.220 110 E HN 0.744 nan 8.360 nan 0.000 0.427 111 I N 0.788 121.547 120.570 0.314 0.000 2.385 111 I HA 0.489 4.663 4.170 0.007 0.000 0.294 111 I C -0.538 175.634 176.117 0.091 0.000 0.988 111 I CA -0.733 60.659 61.300 0.154 0.000 1.265 111 I CB 1.373 39.418 38.000 0.074 0.000 1.388 111 I HN 0.384 nan 8.210 nan 0.000 0.480 112 K N 5.732 126.161 120.400 0.048 0.000 2.270 112 K HA 0.350 4.674 4.320 0.007 0.000 0.276 112 K C -0.332 176.086 176.600 -0.303 0.000 1.023 112 K CA -0.347 55.921 56.287 -0.032 0.000 0.955 112 K CB 0.831 33.378 32.500 0.079 0.000 0.975 112 K HN 0.719 nan 8.250 nan 0.000 0.471 113 R N 0.942 121.036 120.500 -0.675 0.000 2.869 113 R HA 0.325 4.669 4.340 0.007 0.000 0.263 113 R C -0.946 175.171 176.300 -0.306 0.000 1.066 113 R CA -0.608 55.153 56.100 -0.564 0.000 0.960 113 R CB 1.325 31.115 30.300 -0.851 0.000 1.221 113 R HN 0.864 nan 8.270 nan 0.000 0.474 114 T N -0.676 113.796 114.554 -0.137 0.000 2.898 114 T HA 0.212 4.566 4.350 0.007 0.000 0.301 114 T C 0.509 175.277 174.700 0.114 0.000 1.049 114 T CA -0.686 61.418 62.100 0.006 0.000 1.095 114 T CB 0.900 69.775 68.868 0.011 0.000 0.976 114 T HN 0.233 nan 8.240 nan 0.000 0.539 115 V N 1.980 122.008 119.914 0.191 0.000 2.617 115 V HA 0.409 4.533 4.120 0.007 0.000 0.304 115 V C 0.771 177.005 176.094 0.233 0.000 1.040 115 V CA 0.157 62.622 62.300 0.274 0.000 1.149 115 V CB -0.418 31.523 31.823 0.198 0.000 0.914 115 V HN 1.223 nan 8.190 nan 0.000 0.487 116 A N 4.927 127.935 122.820 0.313 0.000 2.343 116 A HA 0.834 5.158 4.320 0.007 0.000 0.308 116 A C 0.100 177.831 177.584 0.247 0.000 1.092 116 A CA -0.232 51.942 52.037 0.229 0.000 0.751 116 A CB 1.237 20.348 19.000 0.184 0.000 1.203 116 A HN 1.305 nan 8.150 nan 0.000 0.452 117 A N 4.169 127.083 122.820 0.157 0.000 2.445 117 A HA 0.641 4.965 4.320 0.007 0.000 0.242 117 A C -2.201 175.373 177.584 -0.016 0.000 1.075 117 A CA -1.046 51.024 52.037 0.056 0.000 0.777 117 A CB -0.366 18.666 19.000 0.055 0.000 1.013 117 A HN 0.606 nan 8.150 nan 0.000 0.493 118 P HA 0.225 nan 4.420 nan 0.000 0.278 118 P C -0.629 176.635 177.300 -0.060 0.000 1.238 118 P CA -0.219 62.852 63.100 -0.049 0.000 0.794 118 P CB 0.993 32.512 31.700 -0.301 0.000 0.955 119 S N 0.809 116.511 115.700 0.005 0.000 2.537 119 S HA 0.407 4.881 4.470 0.007 0.000 0.275 119 S C 0.119 174.563 174.600 -0.261 0.000 1.272 119 S CA -0.643 57.479 58.200 -0.130 0.000 1.050 119 S CB 0.704 63.918 63.200 0.023 0.000 0.961 119 S HN 0.250 nan 8.310 nan 0.000 0.496 120 V N 3.672 123.242 119.914 -0.572 0.000 2.487 120 V HA 0.572 4.696 4.120 0.007 0.000 0.298 120 V C -1.096 174.547 176.094 -0.752 0.000 1.028 120 V CA -0.618 61.411 62.300 -0.453 0.000 0.860 120 V CB 0.676 32.326 31.823 -0.288 0.000 0.991 120 V HN 0.816 nan 8.190 nan 0.000 0.427 121 F N 4.401 124.287 119.950 -0.107 0.000 2.556 121 F HA 0.658 5.189 4.527 0.007 0.000 0.314 121 F C -0.190 175.415 175.800 -0.326 0.000 1.106 121 F CA -0.593 57.252 58.000 -0.257 0.000 0.911 121 F CB 1.978 40.790 39.000 -0.313 0.000 1.190 121 F HN 0.316 nan 8.300 nan 0.000 0.448 122 I N 2.869 123.306 120.570 -0.223 0.000 2.493 122 I HA 0.567 4.741 4.170 0.007 0.000 0.298 122 I C -1.636 174.288 176.117 -0.322 0.000 0.998 122 I CA -0.722 60.526 61.300 -0.086 0.000 1.137 122 I CB 1.291 39.387 38.000 0.160 0.000 1.310 122 I HN 0.450 nan 8.210 nan 0.000 0.445 123 F N 7.748 127.837 119.950 0.231 0.000 2.539 123 F HA 0.481 5.012 4.527 0.007 0.000 0.328 123 F C -2.141 173.640 175.800 -0.031 0.000 1.148 123 F CA -2.187 55.851 58.000 0.063 0.000 0.940 123 F CB 1.228 40.262 39.000 0.057 0.000 1.194 123 F HN 0.253 nan 8.300 nan 0.000 0.438 124 P HA 0.114 nan 4.420 nan 0.000 0.270 124 P C -2.565 174.623 177.300 -0.188 0.000 1.223 124 P CA -1.139 61.675 63.100 -0.476 0.000 0.785 124 P CB -0.004 31.142 31.700 -0.923 0.000 0.923 125 P HA 0.003 nan 4.420 nan 0.000 0.269 125 P C 0.122 177.310 177.300 -0.186 0.000 1.209 125 P CA 0.168 63.116 63.100 -0.254 0.000 0.776 125 P CB 0.229 31.648 31.700 -0.469 0.000 0.876 126 S N 0.924 116.544 115.700 -0.134 0.000 2.585 126 S HA 0.087 4.561 4.470 0.007 0.000 0.273 126 S C 0.877 175.426 174.600 -0.084 0.000 1.339 126 S CA -0.381 57.764 58.200 -0.093 0.000 1.028 126 S CB 0.366 63.519 63.200 -0.078 0.000 0.906 126 S HN 0.330 nan 8.310 nan 0.000 0.528 127 D N 1.547 121.916 120.400 -0.051 0.000 2.149 127 D HA -0.148 4.496 4.640 0.007 0.000 0.198 127 D C 2.024 178.303 176.300 -0.034 0.000 0.990 127 D CA 1.866 55.848 54.000 -0.030 0.000 0.839 127 D CB -0.270 40.523 40.800 -0.013 0.000 0.948 127 D HN 0.905 nan 8.370 nan 0.000 0.460 128 E N 0.762 120.938 120.200 -0.039 0.000 2.051 128 E HA -0.251 4.103 4.350 0.007 0.000 0.192 128 E C 2.091 178.665 176.600 -0.045 0.000 0.991 128 E CA 0.828 57.206 56.400 -0.037 0.000 0.799 128 E CB -0.438 29.240 29.700 -0.037 0.000 0.748 128 E HN 0.325 nan 8.360 nan 0.000 0.449 129 Q N 0.538 120.300 119.800 -0.063 0.000 2.050 129 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 129 Q C 2.261 178.217 176.000 -0.073 0.000 0.980 129 Q CA 0.955 56.714 55.803 -0.073 0.000 0.840 129 Q CB 0.019 28.698 28.738 -0.099 0.000 0.898 129 Q HN 0.200 nan 8.270 nan 0.000 0.424 130 L N 1.473 122.647 121.223 -0.082 0.000 2.013 130 L HA -0.234 4.110 4.340 0.007 0.000 0.212 130 L C 2.134 178.989 176.870 -0.025 0.000 1.073 130 L CA 1.911 56.716 54.840 -0.059 0.000 0.753 130 L CB -0.771 41.265 42.059 -0.038 0.000 0.890 130 L HN 0.199 nan 8.230 nan 0.000 0.432 131 K N -0.779 119.609 120.400 -0.020 0.000 2.362 131 K HA -0.150 4.174 4.320 0.007 0.000 0.202 131 K C 1.796 178.388 176.600 -0.014 0.000 1.045 131 K CA 1.403 57.683 56.287 -0.012 0.000 0.936 131 K CB -0.240 32.252 32.500 -0.012 0.000 0.747 131 K HN 0.506 nan 8.250 nan 0.000 0.467 132 S N -1.653 114.034 115.700 -0.022 0.000 2.540 132 S HA 0.212 4.686 4.470 0.007 0.000 0.218 132 S C 1.219 175.808 174.600 -0.018 0.000 0.977 132 S CA 0.202 58.390 58.200 -0.020 0.000 0.918 132 S CB 0.896 64.080 63.200 -0.026 0.000 0.806 132 S HN 0.388 nan 8.310 nan 0.000 0.496 133 G N 0.072 108.862 108.800 -0.017 0.000 2.179 133 G HA2 -0.155 3.809 3.960 0.007 0.000 0.220 133 G HA3 -0.155 3.809 3.960 0.007 0.000 0.220 133 G C 0.097 174.989 174.900 -0.014 0.000 0.990 133 G CA 0.053 45.148 45.100 -0.008 0.000 0.646 133 G HN 0.711 nan 8.290 nan 0.000 0.517 134 T N 0.045 114.576 114.554 -0.038 0.000 2.916 134 T HA 0.819 5.173 4.350 0.007 0.000 0.292 134 T C -0.309 174.321 174.700 -0.117 0.000 1.055 134 T CA 0.262 62.328 62.100 -0.057 0.000 1.009 134 T CB 2.167 71.004 68.868 -0.051 0.000 1.118 134 T HN 1.513 nan 8.240 nan 0.000 0.497 135 A N 1.308 124.032 122.820 -0.160 0.000 2.356 135 A HA 0.751 5.074 4.320 0.007 0.000 0.310 135 A C -0.483 176.949 177.584 -0.254 0.000 1.075 135 A CA -0.723 51.125 52.037 -0.314 0.000 0.746 135 A CB 1.175 19.833 19.000 -0.571 0.000 1.221 135 A HN 0.640 nan 8.150 nan 0.000 0.443 136 S N 1.229 116.785 115.700 -0.241 0.000 2.596 136 S HA 0.511 4.985 4.470 0.007 0.000 0.318 136 S C -0.368 174.143 174.600 -0.149 0.000 1.097 136 S CA -0.493 57.604 58.200 -0.171 0.000 1.080 136 S CB 1.267 64.403 63.200 -0.106 0.000 0.991 136 S HN 0.638 nan 8.310 nan 0.000 0.471 137 V N 3.634 123.451 119.914 -0.161 0.000 2.439 137 V HA 0.510 4.634 4.120 0.007 0.000 0.282 137 V C -0.055 176.120 176.094 0.134 0.000 1.039 137 V CA -0.647 61.652 62.300 -0.003 0.000 0.913 137 V CB 1.290 33.091 31.823 -0.038 0.000 0.983 137 V HN 0.619 nan 8.190 nan 0.000 0.460 138 V N 3.891 124.051 119.914 0.410 0.000 2.495 138 V HA 0.424 4.548 4.120 0.007 0.000 0.298 138 V C -0.306 176.196 176.094 0.680 0.000 1.031 138 V CA -0.452 62.162 62.300 0.523 0.000 0.871 138 V CB 1.884 33.927 31.823 0.367 0.000 0.988 138 V HN 1.041 nan 8.190 nan 0.000 0.432 139 c N 6.979 125.941 118.600 0.604 0.000 2.340 139 c HA 0.635 5.209 4.570 0.007 0.000 0.323 139 c C -0.577 173.673 174.090 0.267 0.000 1.260 139 c CA -0.600 55.903 56.329 0.291 0.000 1.464 139 c CB 0.123 42.558 42.510 -0.125 0.000 2.156 139 c HN 0.908 nan 8.230 nan 0.000 0.476 140 L N 6.814 128.211 121.223 0.291 0.000 2.305 140 L HA 0.620 4.964 4.340 0.007 0.000 0.284 140 L C -1.372 175.658 176.870 0.266 0.000 1.013 140 L CA -0.473 54.569 54.840 0.337 0.000 0.819 140 L CB 1.331 43.690 42.059 0.500 0.000 1.227 140 L HN 0.621 nan 8.230 nan 0.000 0.417 141 L N 5.084 126.441 121.223 0.224 0.000 2.282 141 L HA 0.426 4.770 4.340 0.007 0.000 0.288 141 L C -0.218 176.897 176.870 0.409 0.000 1.033 141 L CA -0.059 54.899 54.840 0.198 0.000 0.807 141 L CB 1.290 43.335 42.059 -0.023 0.000 1.209 141 L HN 0.518 nan 8.230 nan 0.000 0.423 142 N N 2.508 121.438 118.700 0.382 0.000 2.354 142 N HA 0.401 5.145 4.740 0.007 0.000 0.287 142 N C -0.999 174.684 175.510 0.288 0.000 1.016 142 N CA -0.386 52.865 53.050 0.335 0.000 0.871 142 N CB 0.781 39.486 38.487 0.364 0.000 1.299 142 N HN 0.445 nan 8.380 nan 0.000 0.482 143 N N 2.057 120.845 118.700 0.147 0.000 2.614 143 N HA -0.223 4.521 4.740 0.007 0.000 0.276 143 N C -1.448 174.130 175.510 0.114 0.000 1.119 143 N CA 1.036 54.108 53.050 0.038 0.000 0.742 143 N CB -1.294 37.222 38.487 0.049 0.000 0.900 143 N HN 0.466 nan 8.380 nan 0.000 0.549 144 F N -1.050 118.932 119.950 0.054 0.000 2.579 144 F HA 0.822 5.354 4.527 0.007 0.000 0.324 144 F C -0.391 175.561 175.800 0.253 0.000 1.058 144 F CA -1.428 56.578 58.000 0.011 0.000 0.944 144 F CB 1.333 40.128 39.000 -0.341 0.000 1.245 144 F HN 0.074 nan 8.300 nan 0.000 0.477 145 Y N 2.385 122.916 120.300 0.384 0.000 2.479 145 Y HA 0.555 5.108 4.550 0.006 0.000 0.338 145 Y C -2.877 173.315 175.900 0.487 0.000 1.055 145 Y CA -2.399 55.944 58.100 0.405 0.000 1.023 145 Y CB 2.655 41.243 38.460 0.213 0.000 1.287 145 Y HN 0.509 nan 8.280 nan 0.000 0.447 146 P HA 0.117 nan 4.420 nan 0.000 0.277 146 P C 0.324 177.530 177.300 -0.158 0.000 1.271 146 P CA -0.152 62.397 63.100 -0.918 0.000 0.795 146 P CB 1.138 32.454 31.700 -0.639 0.000 1.101 147 R N 0.346 120.623 120.500 -0.373 0.000 2.096 147 R HA -0.132 4.212 4.340 0.007 0.000 0.240 147 R C 0.082 176.411 176.300 0.048 0.000 1.139 147 R CA 1.543 57.429 56.100 -0.357 0.000 0.952 147 R CB -1.299 28.605 30.300 -0.660 0.000 0.854 147 R HN 0.541 nan 8.270 nan 0.000 0.436 148 E N -0.076 120.092 120.200 -0.053 0.000 2.558 148 E HA 0.228 4.582 4.350 0.007 0.000 0.255 148 E C -0.759 175.843 176.600 0.004 0.000 0.968 148 E CA 0.735 57.112 56.400 -0.038 0.000 0.939 148 E CB 0.491 30.138 29.700 -0.089 0.000 0.921 148 E HN 0.381 nan 8.360 nan 0.000 0.477 149 A N 3.448 126.262 122.820 -0.010 0.000 2.532 149 A HA 0.435 4.759 4.320 0.007 0.000 0.296 149 A C -1.020 176.522 177.584 -0.070 0.000 1.058 149 A CA -0.884 51.121 52.037 -0.054 0.000 0.729 149 A CB 1.157 20.026 19.000 -0.219 0.000 1.285 149 A HN 0.418 nan 8.150 nan 0.000 0.396 150 K N 1.847 122.198 120.400 -0.081 0.000 2.211 150 K HA 0.631 4.955 4.320 0.007 0.000 0.275 150 K C -1.214 175.320 176.600 -0.109 0.000 1.024 150 K CA -0.355 55.889 56.287 -0.073 0.000 0.887 150 K CB 1.176 33.640 32.500 -0.061 0.000 1.084 150 K HN 0.478 nan 8.250 nan 0.000 0.463 151 V N 5.269 125.121 119.914 -0.104 0.000 2.350 151 V HA 0.260 4.384 4.120 0.007 0.000 0.285 151 V C -0.561 175.438 176.094 -0.158 0.000 1.014 151 V CA -0.815 61.380 62.300 -0.174 0.000 0.831 151 V CB 1.272 32.995 31.823 -0.167 0.000 1.000 151 V HN 0.774 nan 8.190 nan 0.000 0.433 152 Q N 3.279 122.959 119.800 -0.199 0.000 2.333 152 Q HA 0.436 4.780 4.340 0.007 0.000 0.267 152 Q C -1.451 174.446 176.000 -0.171 0.000 1.012 152 Q CA -0.481 55.259 55.803 -0.105 0.000 0.824 152 Q CB 2.848 31.553 28.738 -0.055 0.000 1.290 152 Q HN 0.720 nan 8.270 nan 0.000 0.449 153 W N 2.186 123.487 121.300 0.002 0.000 2.417 153 W HA 0.382 5.046 4.660 0.006 0.000 0.317 153 W C 0.136 176.641 176.519 -0.024 0.000 1.121 153 W CA -0.392 56.958 57.345 0.008 0.000 1.208 153 W CB 1.235 30.718 29.460 0.039 0.000 1.253 153 W HN 0.197 nan 8.180 nan 0.000 0.533 154 K N 2.263 122.793 120.400 0.217 0.000 2.371 154 K HA 0.645 4.969 4.320 0.007 0.000 0.251 154 K C -1.467 175.118 176.600 -0.025 0.000 0.934 154 K CA -1.089 55.233 56.287 0.057 0.000 0.798 154 K CB 2.609 35.098 32.500 -0.018 0.000 1.204 154 K HN 0.137 nan 8.250 nan 0.000 0.427 155 V N 2.889 122.706 119.914 -0.161 0.000 2.380 155 V HA 0.091 4.215 4.120 0.007 0.000 0.286 155 V C -0.716 175.130 176.094 -0.413 0.000 1.015 155 V CA -0.743 61.308 62.300 -0.415 0.000 0.834 155 V CB 1.210 32.754 31.823 -0.466 0.000 1.009 155 V HN 0.853 nan 8.190 nan 0.000 0.428 156 D N 5.035 125.213 120.400 -0.369 0.000 2.697 156 D HA -0.201 4.443 4.640 0.007 0.000 0.235 156 D C 0.981 177.194 176.300 -0.145 0.000 1.167 156 D CA 1.364 55.236 54.000 -0.213 0.000 0.656 156 D CB -0.711 40.010 40.800 -0.131 0.000 1.025 156 D HN 0.874 nan 8.370 nan 0.000 0.419 157 N N -3.559 115.063 118.700 -0.130 0.000 2.972 157 N HA -0.213 4.531 4.740 0.007 0.000 0.225 157 N C 0.240 175.705 175.510 -0.075 0.000 0.883 157 N CA 1.441 54.440 53.050 -0.086 0.000 1.010 157 N CB -1.398 37.052 38.487 -0.063 0.000 1.052 157 N HN 0.584 nan 8.380 nan 0.000 0.598 158 A N 1.338 124.098 122.820 -0.100 0.000 2.320 158 A HA 0.532 4.856 4.320 0.007 0.000 0.287 158 A C 0.475 178.028 177.584 -0.052 0.000 1.181 158 A CA -0.425 51.566 52.037 -0.077 0.000 0.831 158 A CB 0.576 19.516 19.000 -0.099 0.000 1.102 158 A HN 0.267 nan 8.150 nan 0.000 0.513 159 L N 3.127 124.337 121.223 -0.021 0.000 2.360 159 L HA 0.179 4.522 4.340 0.007 0.000 0.276 159 L C -0.478 176.408 176.870 0.027 0.000 1.121 159 L CA 0.024 54.871 54.840 0.011 0.000 0.845 159 L CB 0.829 42.893 42.059 0.008 0.000 1.143 159 L HN 0.686 nan 8.230 nan 0.000 0.452 160 Q N 3.671 123.515 119.800 0.072 0.000 2.256 160 Q HA 0.308 4.652 4.340 0.007 0.000 0.254 160 Q C -0.716 175.336 176.000 0.085 0.000 0.916 160 Q CA -0.083 55.764 55.803 0.073 0.000 0.932 160 Q CB 1.873 30.673 28.738 0.103 0.000 1.207 160 Q HN 0.624 nan 8.270 nan 0.000 0.426 161 S N 0.055 115.787 115.700 0.053 0.000 2.571 161 S HA 0.582 5.056 4.470 0.007 0.000 0.284 161 S C 0.438 175.062 174.600 0.040 0.000 1.128 161 S CA 0.397 58.629 58.200 0.054 0.000 0.970 161 S CB 0.934 64.158 63.200 0.040 0.000 1.039 161 S HN 0.865 nan 8.310 nan 0.000 0.485 162 G N 4.014 112.841 108.800 0.045 0.000 2.179 162 G HA2 -0.257 3.707 3.960 0.007 0.000 0.260 162 G HA3 -0.257 3.707 3.960 0.007 0.000 0.260 162 G C 0.168 175.081 174.900 0.021 0.000 0.977 162 G CA 0.576 45.696 45.100 0.033 0.000 0.641 162 G HN 1.101 nan 8.290 nan 0.000 0.533 163 N N 0.107 118.814 118.700 0.012 0.000 2.235 163 N HA 0.366 5.110 4.740 0.007 0.000 0.231 163 N C 0.304 175.778 175.510 -0.060 0.000 1.177 163 N CA 0.621 53.659 53.050 -0.020 0.000 0.874 163 N CB 0.290 38.761 38.487 -0.026 0.000 1.097 163 N HN 0.885 nan 8.380 nan 0.000 0.518 164 S N -1.012 114.678 115.700 -0.017 0.000 2.599 164 S HA 0.657 5.131 4.470 0.007 0.000 0.287 164 S C -0.877 173.760 174.600 0.063 0.000 1.105 164 S CA -0.747 57.448 58.200 -0.008 0.000 0.899 164 S CB 2.345 65.591 63.200 0.077 0.000 1.100 164 S HN 0.132 nan 8.310 nan 0.000 0.482 165 Q N 0.146 119.998 119.800 0.086 0.000 2.389 165 Q HA 0.493 4.837 4.340 0.007 0.000 0.277 165 Q C -1.406 174.676 176.000 0.137 0.000 1.082 165 Q CA -0.711 55.149 55.803 0.096 0.000 0.810 165 Q CB 2.662 31.438 28.738 0.062 0.000 1.374 165 Q HN 0.744 nan 8.270 nan 0.000 0.422 166 E N 0.703 120.979 120.200 0.127 0.000 2.227 166 E HA 0.591 4.945 4.350 0.007 0.000 0.268 166 E C -1.226 175.445 176.600 0.118 0.000 0.907 166 E CA -0.618 55.866 56.400 0.139 0.000 0.786 166 E CB 2.447 32.226 29.700 0.132 0.000 1.191 166 E HN 0.269 nan 8.360 nan 0.000 0.411 167 S N 1.271 117.049 115.700 0.129 0.000 2.547 167 S HA 0.509 4.983 4.470 0.007 0.000 0.281 167 S C -1.221 173.462 174.600 0.138 0.000 1.118 167 S CA -0.590 57.680 58.200 0.117 0.000 0.947 167 S CB 1.288 64.549 63.200 0.102 0.000 1.053 167 S HN 0.260 nan 8.310 nan 0.000 0.482 168 V N 3.719 123.713 119.914 0.135 0.000 2.656 168 V HA 0.547 4.671 4.120 0.007 0.000 0.307 168 V C 0.536 176.722 176.094 0.153 0.000 1.051 168 V CA -0.913 61.482 62.300 0.158 0.000 0.893 168 V CB 1.825 33.737 31.823 0.148 0.000 0.999 168 V HN 0.996 nan 8.190 nan 0.000 0.426 169 T N 0.990 115.633 114.554 0.147 0.000 2.860 169 T HA 0.380 4.734 4.350 0.007 0.000 0.299 169 T C -0.024 174.785 174.700 0.181 0.000 1.045 169 T CA -0.644 61.529 62.100 0.121 0.000 1.071 169 T CB 0.885 69.786 68.868 0.055 0.000 0.985 169 T HN 0.583 nan 8.240 nan 0.000 0.537 170 E N 0.916 121.198 120.200 0.138 0.000 2.374 170 E HA 0.119 4.473 4.350 0.007 0.000 0.260 170 E C 0.238 176.686 176.600 -0.254 0.000 1.101 170 E CA -0.436 56.064 56.400 0.166 0.000 0.907 170 E CB 0.439 30.322 29.700 0.304 0.000 1.014 170 E HN 0.773 nan 8.360 nan 0.000 0.427 171 Q N 1.390 120.688 119.800 -0.838 0.000 2.286 171 Q HA -0.092 4.252 4.340 0.007 0.000 0.290 171 Q C -0.180 175.338 176.000 -0.803 0.000 1.049 171 Q CA 0.253 55.282 55.803 -1.290 0.000 0.923 171 Q CB 0.523 28.278 28.738 -1.639 0.000 1.183 171 Q HN 0.332 nan 8.270 nan 0.000 0.383 172 D N 1.802 121.844 120.400 -0.596 0.000 2.383 172 D HA -0.029 4.615 4.640 0.007 0.000 0.252 172 D C 0.588 176.721 176.300 -0.279 0.000 1.166 172 D CA 0.224 54.020 54.000 -0.341 0.000 0.879 172 D CB 1.016 41.660 40.800 -0.261 0.000 1.164 172 D HN 0.714 nan 8.370 nan 0.000 0.462 173 S N 3.621 119.212 115.700 -0.181 0.000 2.447 173 S HA -0.119 4.355 4.470 0.007 0.000 0.233 173 S C 1.449 175.996 174.600 -0.089 0.000 1.006 173 S CA 0.709 58.842 58.200 -0.111 0.000 0.957 173 S CB 0.240 63.412 63.200 -0.046 0.000 0.773 173 S HN 0.495 nan 8.310 nan 0.000 0.507 174 K N 0.850 121.193 120.400 -0.095 0.000 2.287 174 K HA 0.060 4.384 4.320 0.007 0.000 0.199 174 K C 1.304 177.851 176.600 -0.087 0.000 1.061 174 K CA 1.058 57.301 56.287 -0.074 0.000 0.976 174 K CB 0.125 32.593 32.500 -0.054 0.000 0.898 174 K HN 0.503 nan 8.250 nan 0.000 0.492 175 D N -1.351 118.981 120.400 -0.114 0.000 2.441 175 D HA 0.048 4.692 4.640 0.007 0.000 0.210 175 D C -0.013 176.192 176.300 -0.159 0.000 1.102 175 D CA 0.184 54.116 54.000 -0.113 0.000 0.840 175 D CB 0.597 41.348 40.800 -0.081 0.000 0.990 175 D HN -0.092 nan 8.370 nan 0.000 0.505 176 S N -0.901 114.664 115.700 -0.226 0.000 3.361 176 S HA -0.167 4.307 4.470 0.007 0.000 0.288 176 S C 0.592 174.998 174.600 -0.324 0.000 1.269 176 S CA 1.034 59.051 58.200 -0.305 0.000 0.976 176 S CB -2.717 60.319 63.200 -0.274 0.000 1.162 176 S HN 0.864 nan 8.310 nan 0.000 0.643 177 T N -1.178 113.195 114.554 -0.301 0.000 2.897 177 T HA 0.759 5.113 4.350 0.007 0.000 0.278 177 T C -0.339 174.009 174.700 -0.587 0.000 0.981 177 T CA -0.558 61.384 62.100 -0.263 0.000 0.973 177 T CB 1.022 69.813 68.868 -0.129 0.000 1.092 177 T HN 0.195 nan 8.240 nan 0.000 0.543 178 Y N -0.862 119.172 120.300 -0.444 0.000 2.570 178 Y HA 0.650 5.204 4.550 0.007 0.000 0.345 178 Y C 0.431 175.892 175.900 -0.731 0.000 1.014 178 Y CA -0.915 56.856 58.100 -0.549 0.000 1.063 178 Y CB 2.624 40.697 38.460 -0.645 0.000 1.272 178 Y HN 0.790 nan 8.280 nan 0.000 0.477 179 S N 1.718 117.321 115.700 -0.162 0.000 2.638 179 S HA 0.774 5.248 4.470 0.007 0.000 0.302 179 S C -1.989 172.750 174.600 0.231 0.000 1.096 179 S CA -0.650 57.582 58.200 0.053 0.000 0.953 179 S CB 2.134 65.394 63.200 0.099 0.000 1.107 179 S HN 0.442 nan 8.310 nan 0.000 0.503 180 L N 2.117 123.565 121.223 0.375 0.000 2.526 180 L HA 0.690 5.034 4.340 0.007 0.000 0.263 180 L C -0.882 176.141 176.870 0.255 0.000 0.943 180 L CA -0.306 54.727 54.840 0.322 0.000 0.859 180 L CB 1.714 44.019 42.059 0.410 0.000 1.313 180 L HN 0.811 nan 8.230 nan 0.000 0.406 181 S N 2.274 118.101 115.700 0.211 0.000 2.501 181 S HA 0.877 5.351 4.470 0.007 0.000 0.301 181 S C -0.577 174.158 174.600 0.224 0.000 1.096 181 S CA -0.512 57.819 58.200 0.218 0.000 1.063 181 S CB 1.720 65.032 63.200 0.188 0.000 1.042 181 S HN 0.879 nan 8.310 nan 0.000 0.494 182 S N 1.515 117.389 115.700 0.290 0.000 2.561 182 S HA 0.662 5.136 4.470 0.007 0.000 0.303 182 S C -1.057 173.851 174.600 0.514 0.000 1.110 182 S CA -0.475 57.954 58.200 0.382 0.000 1.034 182 S CB 1.131 64.575 63.200 0.407 0.000 1.010 182 S HN 0.817 nan 8.310 nan 0.000 0.482 183 T N 5.247 119.989 114.554 0.313 0.000 2.791 183 T HA 0.431 4.785 4.350 0.007 0.000 0.288 183 T C -0.739 173.896 174.700 -0.108 0.000 0.999 183 T CA -0.400 61.775 62.100 0.127 0.000 0.952 183 T CB 0.943 69.852 68.868 0.069 0.000 0.938 183 T HN 0.558 nan 8.240 nan 0.000 0.444 184 L N 4.077 125.004 121.223 -0.495 0.000 2.292 184 L HA 0.617 4.961 4.340 0.007 0.000 0.284 184 L C -0.230 176.430 176.870 -0.350 0.000 1.065 184 L CA 0.305 54.747 54.840 -0.663 0.000 0.806 184 L CB 1.030 42.279 42.059 -1.351 0.000 1.175 184 L HN 0.579 nan 8.230 nan 0.000 0.431 185 T N 6.416 120.843 114.554 -0.212 0.000 2.807 185 T HA 0.774 5.128 4.350 0.007 0.000 0.279 185 T C -0.948 173.706 174.700 -0.077 0.000 0.993 185 T CA -0.400 61.624 62.100 -0.127 0.000 0.970 185 T CB 1.196 70.015 68.868 -0.082 0.000 0.950 185 T HN 0.443 nan 8.240 nan 0.000 0.441 186 L N 0.029 121.222 121.223 -0.050 0.000 2.491 186 L HA 0.766 5.110 4.340 0.007 0.000 0.254 186 L C 0.227 177.110 176.870 0.021 0.000 1.048 186 L CA -1.196 53.654 54.840 0.017 0.000 0.855 186 L CB 0.813 42.929 42.059 0.096 0.000 1.466 186 L HN 0.498 nan 8.230 nan 0.000 0.409 187 S N -0.159 115.571 115.700 0.051 0.000 2.568 187 S HA 0.103 4.577 4.470 0.007 0.000 0.282 187 S C 1.238 175.892 174.600 0.090 0.000 1.338 187 S CA 0.082 58.313 58.200 0.052 0.000 1.045 187 S CB 0.374 63.608 63.200 0.057 0.000 0.873 187 S HN 0.794 nan 8.310 nan 0.000 0.516 188 K N 3.214 123.654 120.400 0.066 0.000 2.074 188 K HA -0.197 4.127 4.320 0.007 0.000 0.209 188 K C 2.098 178.786 176.600 0.147 0.000 1.048 188 K CA 1.644 57.997 56.287 0.110 0.000 0.926 188 K CB -0.625 31.912 32.500 0.062 0.000 0.713 188 K HN 0.721 nan 8.250 nan 0.000 0.444 189 A N 1.685 124.561 122.820 0.092 0.000 1.892 189 A HA -0.234 4.090 4.320 0.007 0.000 0.218 189 A C 1.725 179.359 177.584 0.084 0.000 1.188 189 A CA 2.236 54.316 52.037 0.071 0.000 0.631 189 A CB -0.639 18.389 19.000 0.046 0.000 0.822 189 A HN 0.456 nan 8.150 nan 0.000 0.447 190 D N -2.226 118.248 120.400 0.122 0.000 2.194 190 D HA -0.083 4.561 4.640 0.007 0.000 0.204 190 D C 1.655 178.120 176.300 0.274 0.000 0.964 190 D CA 1.178 55.277 54.000 0.165 0.000 0.846 190 D CB -0.397 40.514 40.800 0.186 0.000 0.962 190 D HN 0.600 nan 8.370 nan 0.000 0.490 191 Y N 2.115 122.509 120.300 0.157 0.000 2.181 191 Y HA -0.151 4.403 4.550 0.007 0.000 0.288 191 Y C 1.812 177.842 175.900 0.215 0.000 1.146 191 Y CA 1.532 59.750 58.100 0.196 0.000 1.164 191 Y CB 0.015 38.495 38.460 0.035 0.000 0.982 191 Y HN -0.062 nan 8.280 nan 0.000 0.515 192 E N 0.102 120.339 120.200 0.061 0.000 2.482 192 E HA -0.100 4.254 4.350 0.007 0.000 0.196 192 E C 1.265 177.813 176.600 -0.087 0.000 1.047 192 E CA 0.753 57.130 56.400 -0.038 0.000 0.869 192 E CB -0.037 29.693 29.700 0.049 0.000 0.836 192 E HN 0.645 nan 8.360 nan 0.000 0.520 193 K N -0.129 120.184 120.400 -0.144 0.000 2.387 193 K HA 0.143 4.467 4.320 0.007 0.000 0.198 193 K C -0.065 176.207 176.600 -0.548 0.000 1.022 193 K CA 0.086 56.187 56.287 -0.311 0.000 1.128 193 K CB 0.209 32.506 32.500 -0.337 0.000 0.853 193 K HN 0.059 nan 8.250 nan 0.000 0.523 194 H N -0.310 118.730 119.070 -0.050 0.000 2.747 194 H HA 0.275 4.835 4.556 0.007 0.000 0.371 194 H C 0.117 175.367 175.328 -0.130 0.000 1.161 194 H CA -1.031 54.939 56.048 -0.130 0.000 1.167 194 H CB 2.636 32.252 29.762 -0.242 0.000 1.732 194 H HN -0.107 nan 8.280 nan 0.000 0.544 195 K N 0.810 121.181 120.400 -0.047 0.000 2.157 195 K HA 0.204 4.528 4.320 0.007 0.000 0.207 195 K C -0.313 176.212 176.600 -0.126 0.000 1.030 195 K CA 0.344 56.606 56.287 -0.041 0.000 0.965 195 K CB 0.597 33.080 32.500 -0.029 0.000 0.877 195 K HN 0.292 nan 8.250 nan 0.000 0.460 196 V N 2.651 122.397 119.914 -0.279 0.000 2.406 196 V HA 0.191 4.315 4.120 0.007 0.000 0.272 196 V C -1.069 174.678 176.094 -0.579 0.000 1.043 196 V CA -0.396 61.724 62.300 -0.300 0.000 0.915 196 V CB 0.441 32.152 31.823 -0.187 0.000 0.988 196 V HN 0.160 nan 8.190 nan 0.000 0.466 197 Y N 3.068 123.122 120.300 -0.410 0.000 2.326 197 Y HA 0.712 5.267 4.550 0.007 0.000 0.331 197 Y C 0.299 176.016 175.900 -0.305 0.000 0.962 197 Y CA -0.445 57.405 58.100 -0.416 0.000 1.167 197 Y CB 1.963 39.970 38.460 -0.754 0.000 1.148 197 Y HN 0.719 nan 8.280 nan 0.000 0.463 198 A N 2.317 125.178 122.820 0.067 0.000 2.374 198 A HA 0.612 4.936 4.320 0.007 0.000 0.305 198 A C -1.379 176.191 177.584 -0.022 0.000 1.053 198 A CA -0.689 51.355 52.037 0.011 0.000 0.726 198 A CB 0.861 19.827 19.000 -0.056 0.000 1.229 198 A HN 0.826 nan 8.150 nan 0.000 0.431 199 c N 2.447 120.905 118.600 -0.237 0.000 2.281 199 c HA 0.670 5.244 4.570 0.007 0.000 0.325 199 c C -0.074 173.806 174.090 -0.350 0.000 1.282 199 c CA -0.300 55.676 56.329 -0.587 0.000 1.640 199 c CB -0.202 41.848 42.510 -0.767 0.000 2.288 199 c HN 0.872 nan 8.230 nan 0.000 0.507 200 E N 4.494 124.501 120.200 -0.322 0.000 2.145 200 E HA 0.557 4.911 4.350 0.007 0.000 0.270 200 E C -1.400 175.069 176.600 -0.218 0.000 0.906 200 E CA -0.320 55.951 56.400 -0.216 0.000 0.761 200 E CB 1.652 31.265 29.700 -0.147 0.000 1.116 200 E HN 0.619 nan 8.360 nan 0.000 0.408 201 V N 4.001 123.800 119.914 -0.192 0.000 2.384 201 V HA 0.295 4.419 4.120 0.007 0.000 0.287 201 V C -0.126 175.891 176.094 -0.128 0.000 1.020 201 V CA -0.566 61.625 62.300 -0.183 0.000 0.850 201 V CB 1.799 33.492 31.823 -0.218 0.000 0.987 201 V HN 0.691 nan 8.190 nan 0.000 0.436 202 T N 4.529 119.018 114.554 -0.108 0.000 2.771 202 T HA 0.613 4.967 4.350 0.007 0.000 0.281 202 T C -0.832 173.846 174.700 -0.037 0.000 0.982 202 T CA -0.273 61.785 62.100 -0.071 0.000 0.978 202 T CB 0.601 69.427 68.868 -0.071 0.000 0.930 202 T HN 0.857 nan 8.240 nan 0.000 0.447 203 H N 0.778 119.770 119.070 -0.130 0.000 3.046 203 H HA 0.274 4.834 4.556 0.006 0.000 0.363 203 H C 0.814 176.100 175.328 -0.069 0.000 1.203 203 H CA -0.574 55.398 56.048 -0.128 0.000 1.169 203 H CB 1.688 31.337 29.762 -0.188 0.000 1.851 203 H HN 0.536 nan 8.280 nan 0.000 0.546 204 Q N 2.404 121.866 119.800 -0.563 0.000 2.152 204 Q HA -0.112 4.232 4.340 0.007 0.000 0.206 204 Q C 1.334 177.299 176.000 -0.059 0.000 0.985 204 Q CA 2.145 57.772 55.803 -0.292 0.000 0.863 204 Q CB -0.297 28.238 28.738 -0.338 0.000 0.904 204 Q HN 0.873 nan 8.270 nan 0.000 0.422 205 G N -0.484 108.415 108.800 0.164 0.000 2.985 205 G HA2 0.115 4.079 3.960 0.007 0.000 0.209 205 G HA3 0.115 4.079 3.960 0.007 0.000 0.209 205 G C -0.043 174.947 174.900 0.151 0.000 1.165 205 G CA -0.251 44.990 45.100 0.234 0.000 0.776 205 G HN 0.103 nan 8.290 nan 0.000 0.541 206 L N 1.447 122.744 121.223 0.123 0.000 2.295 206 L HA 0.320 4.664 4.340 0.007 0.000 0.285 206 L C 1.749 178.629 176.870 0.016 0.000 1.035 206 L CA -0.422 54.446 54.840 0.046 0.000 0.806 206 L CB 1.507 43.581 42.059 0.025 0.000 1.214 206 L HN 0.131 nan 8.230 nan 0.000 0.426 207 S N 1.227 116.930 115.700 0.005 0.000 2.423 207 S HA -0.004 4.470 4.470 0.007 0.000 0.231 207 S C 0.687 175.279 174.600 -0.014 0.000 1.014 207 S CA 0.718 58.916 58.200 -0.003 0.000 0.965 207 S CB -0.012 63.185 63.200 -0.004 0.000 0.785 207 S HN 0.712 nan 8.310 nan 0.000 0.495 208 S N 0.397 116.085 115.700 -0.020 0.000 2.542 208 S HA 0.565 5.039 4.470 0.007 0.000 0.276 208 S C -3.435 171.142 174.600 -0.039 0.000 1.148 208 S CA -1.251 56.932 58.200 -0.029 0.000 0.886 208 S CB 0.852 64.035 63.200 -0.028 0.000 1.109 208 S HN 0.055 nan 8.310 nan 0.000 0.458 209 P HA 0.132 nan 4.420 nan 0.000 0.261 209 P C -0.861 176.395 177.300 -0.074 0.000 1.173 209 P CA -0.177 62.885 63.100 -0.064 0.000 0.760 209 P CB 0.268 31.928 31.700 -0.067 0.000 0.783 210 V N 4.109 123.968 119.914 -0.093 0.000 2.465 210 V HA 0.264 4.388 4.120 0.007 0.000 0.279 210 V C 0.590 176.610 176.094 -0.124 0.000 1.045 210 V CA -0.007 62.229 62.300 -0.106 0.000 0.938 210 V CB 1.333 33.081 31.823 -0.126 0.000 0.986 210 V HN 0.501 nan 8.190 nan 0.000 0.467 211 T N 4.938 119.427 114.554 -0.109 0.000 2.824 211 T HA 0.531 4.885 4.350 0.007 0.000 0.280 211 T C -0.340 174.296 174.700 -0.107 0.000 0.995 211 T CA -0.700 61.332 62.100 -0.113 0.000 1.009 211 T CB 1.262 70.076 68.868 -0.090 0.000 0.955 211 T HN 0.405 nan 8.240 nan 0.000 0.452 212 K N 2.493 122.824 120.400 -0.116 0.000 2.413 212 K HA 0.664 4.988 4.320 0.007 0.000 0.257 212 K C -0.540 176.047 176.600 -0.021 0.000 0.946 212 K CA -0.662 55.578 56.287 -0.077 0.000 0.823 212 K CB 1.496 33.928 32.500 -0.113 0.000 1.109 212 K HN 0.776 nan 8.250 nan 0.000 0.427 213 S N 1.529 117.246 115.700 0.029 0.000 2.627 213 S HA 0.868 5.342 4.470 0.007 0.000 0.283 213 S C -0.791 173.912 174.600 0.172 0.000 1.127 213 S CA -0.929 57.296 58.200 0.042 0.000 0.863 213 S CB 1.145 64.323 63.200 -0.037 0.000 1.121 213 S HN 0.382 nan 8.310 nan 0.000 0.479 214 F N -0.975 119.062 119.950 0.145 0.000 2.643 214 F HA 0.735 5.266 4.527 0.007 0.000 0.314 214 F C -1.193 174.711 175.800 0.173 0.000 1.096 214 F CA -1.234 56.850 58.000 0.141 0.000 0.953 214 F CB 0.913 40.003 39.000 0.150 0.000 1.345 214 F HN 0.584 nan 8.300 nan 0.000 0.468 215 N N 1.375 120.266 118.700 0.319 0.000 2.425 215 N HA 0.290 5.034 4.740 0.007 0.000 0.268 215 N C -0.880 174.864 175.510 0.390 0.000 0.991 215 N CA -1.004 52.186 53.050 0.233 0.000 0.931 215 N CB 1.343 39.911 38.487 0.135 0.000 1.130 215 N HN 0.570 nan 8.380 nan 0.000 0.493 216 R N 2.142 122.869 120.500 0.379 0.000 2.566 216 R HA 0.182 4.526 4.340 0.007 0.000 0.273 216 R C -0.207 176.221 176.300 0.213 0.000 0.981 216 R CA 0.650 56.960 56.100 0.350 0.000 1.091 216 R CB -0.162 30.209 30.300 0.119 0.000 0.924 216 R HN 0.827 nan 8.270 nan 0.000 0.411 217 G N 3.188 112.116 108.800 0.213 0.000 2.542 217 G HA2 -0.105 3.859 3.960 0.007 0.000 0.391 217 G HA3 -0.105 3.859 3.960 0.007 0.000 0.391 217 G C 0.139 175.107 174.900 0.113 0.000 1.551 217 G CA -0.172 45.012 45.100 0.140 0.000 0.946 217 G HN 0.766 nan 8.290 nan 0.000 0.662 218 E N 0.095 120.351 120.200 0.093 0.000 2.455 218 E HA -0.096 4.258 4.350 0.007 0.000 0.202 218 E C 1.815 178.444 176.600 0.049 0.000 1.045 218 E CA 0.710 57.145 56.400 0.057 0.000 0.872 218 E CB -0.642 29.086 29.700 0.047 0.000 0.792 218 E HN 1.012 nan 8.360 nan 0.000 0.542 219 C N 0.000 119.335 119.300 0.059 0.000 2.653 219 C HA 0.000 4.464 4.460 0.007 0.000 0.325 219 C CA 0.000 59.048 59.018 0.051 0.000 1.963 219 C CB 0.000 27.773 27.740 0.055 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568