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 1c5d_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGPG LVQPSQTLSL TcTVSGFPLT TNGVSWVRQP PGKGLEWIAA DATA SEQUENCE ISSGGSPYYN SALKSRLSIN RDTSKSQVFL KMNSLQTEDT AIYFcTREDG DATA SEQUENCE WNYFDYWGPG TMVTVSSAQT TAPSVYPLAP GCGDTTSSTV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GALSSDVHTF PAVLQSGLYT LTSSVTSSTW PSQTVTcNVA DATA SEQUENCE HPASSTKVDK KLERR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.560 176.600 -0.066 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 V N 2.172 121.959 119.914 -0.212 0.000 2.732 2 V HA 0.458 4.578 4.120 0.000 0.000 0.297 2 V C 0.228 176.174 176.094 -0.247 0.000 1.060 2 V CA 0.394 62.511 62.300 -0.304 0.000 1.038 2 V CB 1.304 32.582 31.823 -0.908 0.000 1.003 2 V HN 0.125 nan 8.190 nan 0.000 0.481 3 K N 4.354 124.754 120.400 0.001 0.000 2.579 3 K HA 0.821 5.141 4.320 0.000 0.000 0.284 3 K C -2.148 174.516 176.600 0.107 0.000 0.990 3 K CA -0.990 55.331 56.287 0.056 0.000 0.880 3 K CB 1.849 34.362 32.500 0.022 0.000 1.488 3 K HN 0.287 nan 8.250 nan 0.000 0.425 4 L N 1.206 122.484 121.223 0.092 0.000 2.482 4 L HA 0.572 4.912 4.340 0.000 0.000 0.263 4 L C -1.744 175.139 176.870 0.021 0.000 0.957 4 L CA -0.639 54.225 54.840 0.039 0.000 0.836 4 L CB 2.105 44.194 42.059 0.049 0.000 1.324 4 L HN 0.639 nan 8.230 nan 0.000 0.406 5 L N 1.824 123.035 121.223 -0.019 0.000 2.438 5 L HA 0.652 4.992 4.340 0.000 0.000 0.270 5 L C -0.950 175.921 176.870 0.001 0.000 0.972 5 L CA -0.096 54.745 54.840 0.003 0.000 0.831 5 L CB 2.000 44.062 42.059 0.005 0.000 1.273 5 L HN 0.528 nan 8.230 nan 0.000 0.405 6 E N 2.191 122.410 120.200 0.031 0.000 2.266 6 E HA 0.697 5.047 4.350 0.000 0.000 0.277 6 E C -0.958 175.711 176.600 0.114 0.000 1.018 6 E CA -0.303 56.162 56.400 0.109 0.000 0.840 6 E CB 1.479 31.271 29.700 0.154 0.000 1.082 6 E HN 0.605 nan 8.360 nan 0.000 0.395 7 S N 0.679 116.470 115.700 0.153 0.000 2.548 7 S HA 0.960 5.430 4.470 0.000 0.000 0.286 7 S C -0.144 174.501 174.600 0.076 0.000 1.098 7 S CA -0.657 57.596 58.200 0.089 0.000 0.930 7 S CB 2.054 65.300 63.200 0.077 0.000 1.070 7 S HN 0.762 nan 8.310 nan 0.000 0.480 8 G N 1.123 109.938 108.800 0.025 0.000 2.336 8 G HA2 0.444 4.404 3.960 0.000 0.000 0.300 8 G HA3 0.444 4.404 3.960 0.000 0.000 0.300 8 G C -3.474 171.406 174.900 -0.034 0.000 1.375 8 G CA -0.903 44.188 45.100 -0.015 0.000 0.885 8 G HN 0.662 nan 8.290 nan 0.000 0.599 9 P HA 0.324 nan 4.420 nan 0.000 0.276 9 P C 0.967 178.237 177.300 -0.050 0.000 1.235 9 P CA 0.476 63.548 63.100 -0.048 0.000 0.772 9 P CB 1.332 33.005 31.700 -0.046 0.000 0.871 10 G N 2.711 111.479 108.800 -0.054 0.000 2.744 10 G HA2 0.092 4.052 3.960 0.000 0.000 0.211 10 G HA3 0.092 4.052 3.960 0.000 0.000 0.211 10 G C 0.258 175.137 174.900 -0.035 0.000 1.143 10 G CA 0.079 45.142 45.100 -0.061 0.000 0.788 10 G HN 0.528 nan 8.290 nan 0.000 0.534 11 L N 0.908 122.127 121.223 -0.006 0.000 2.516 11 L HA 0.549 4.889 4.340 0.000 0.000 0.267 11 L C -1.490 175.403 176.870 0.038 0.000 0.957 11 L CA -0.485 54.383 54.840 0.046 0.000 0.860 11 L CB 2.185 44.310 42.059 0.110 0.000 1.265 11 L HN -0.154 nan 8.230 nan 0.000 0.403 12 V N 3.247 123.184 119.914 0.038 0.000 3.001 12 V HA 0.444 4.564 4.120 0.000 0.000 0.314 12 V C -0.354 175.762 176.094 0.036 0.000 1.099 12 V CA -0.697 61.613 62.300 0.016 0.000 0.989 12 V CB 2.273 34.084 31.823 -0.020 0.000 1.040 12 V HN 0.755 nan 8.190 nan 0.000 0.434 13 Q N 2.039 121.851 119.800 0.021 0.000 2.260 13 Q HA 0.402 4.742 4.340 0.000 0.000 0.242 13 Q C -2.466 173.542 176.000 0.014 0.000 0.932 13 Q CA -1.596 54.221 55.803 0.023 0.000 0.891 13 Q CB 1.644 30.389 28.738 0.013 0.000 1.222 13 Q HN 0.459 nan 8.270 nan 0.000 0.453 14 P HA -0.116 nan 4.420 nan 0.000 0.269 14 P C -0.108 177.193 177.300 0.001 0.000 1.217 14 P CA 0.789 63.898 63.100 0.014 0.000 0.783 14 P CB 0.711 32.422 31.700 0.018 0.000 0.898 15 S N -1.856 113.842 115.700 -0.004 0.000 2.242 15 S HA -0.334 4.136 4.470 0.000 0.000 0.233 15 S C 0.794 175.381 174.600 -0.022 0.000 1.183 15 S CA 1.685 59.878 58.200 -0.012 0.000 1.639 15 S CB -2.129 61.065 63.200 -0.010 0.000 2.135 15 S HN 0.568 nan 8.310 nan 0.000 0.602 16 Q N 2.058 121.845 119.800 -0.022 0.000 2.700 16 Q HA 0.581 4.921 4.340 0.000 0.000 0.191 16 Q C 0.472 176.444 176.000 -0.046 0.000 1.134 16 Q CA 1.123 56.907 55.803 -0.031 0.000 1.193 16 Q CB 0.423 29.144 28.738 -0.028 0.000 1.250 16 Q HN 0.672 nan 8.270 nan 0.000 0.670 17 T N -0.331 114.188 114.554 -0.059 0.000 2.861 17 T HA 0.531 4.881 4.350 0.000 0.000 0.287 17 T C -1.469 173.168 174.700 -0.104 0.000 1.003 17 T CA -0.945 61.106 62.100 -0.081 0.000 0.977 17 T CB 0.712 69.530 68.868 -0.082 0.000 0.996 17 T HN 0.420 nan 8.240 nan 0.000 0.448 18 L N 4.393 125.531 121.223 -0.141 0.000 2.292 18 L HA 0.719 5.060 4.340 0.000 0.000 0.284 18 L C -0.440 176.297 176.870 -0.222 0.000 1.065 18 L CA 0.209 54.934 54.840 -0.191 0.000 0.806 18 L CB 1.434 43.334 42.059 -0.265 0.000 1.175 18 L HN 0.780 nan 8.230 nan 0.000 0.431 19 S N 6.458 122.042 115.700 -0.194 0.000 2.596 19 S HA 0.696 5.166 4.470 0.000 0.000 0.318 19 S C -0.481 174.015 174.600 -0.172 0.000 1.097 19 S CA -0.717 57.379 58.200 -0.173 0.000 1.080 19 S CB 0.813 63.946 63.200 -0.111 0.000 0.991 19 S HN 0.564 nan 8.310 nan 0.000 0.471 20 L N 2.221 123.291 121.223 -0.254 0.000 2.319 20 L HA 0.713 5.053 4.340 0.000 0.000 0.267 20 L C -0.286 176.632 176.870 0.079 0.000 1.011 20 L CA -0.681 54.038 54.840 -0.201 0.000 0.818 20 L CB 2.302 44.002 42.059 -0.597 0.000 1.316 20 L HN 0.536 nan 8.230 nan 0.000 0.432 21 T N 0.179 114.908 114.554 0.292 0.000 2.879 21 T HA 0.204 4.554 4.350 0.000 0.000 0.290 21 T C -1.003 173.896 174.700 0.333 0.000 0.993 21 T CA -0.329 61.978 62.100 0.346 0.000 0.975 21 T CB 1.478 70.511 68.868 0.274 0.000 0.981 21 T HN 0.592 nan 8.240 nan 0.000 0.439 22 c N 4.534 123.268 118.600 0.223 0.000 2.251 22 c HA 0.595 5.165 4.570 0.000 0.000 0.323 22 c C 0.498 174.513 174.090 -0.124 0.000 1.241 22 c CA -0.258 56.036 56.329 -0.058 0.000 1.601 22 c CB -1.289 40.997 42.510 -0.373 0.000 2.251 22 c HN 0.926 nan 8.230 nan 0.000 0.488 23 T N 6.008 120.506 114.554 -0.093 0.000 2.727 23 T HA 0.291 4.641 4.350 0.000 0.000 0.298 23 T C 0.185 174.789 174.700 -0.160 0.000 0.942 23 T CA -0.147 61.883 62.100 -0.117 0.000 0.997 23 T CB 0.779 69.608 68.868 -0.065 0.000 0.917 23 T HN 0.582 nan 8.240 nan 0.000 0.487 24 V N 3.501 123.264 119.914 -0.252 0.000 2.732 24 V HA 0.228 4.348 4.120 0.000 0.000 0.297 24 V C 0.797 176.619 176.094 -0.454 0.000 1.060 24 V CA 0.389 62.424 62.300 -0.440 0.000 1.038 24 V CB 1.686 33.102 31.823 -0.678 0.000 1.003 24 V HN 1.053 nan 8.190 nan 0.000 0.481 25 S N 2.678 118.077 115.700 -0.501 0.000 3.148 25 S HA 0.175 4.645 4.470 0.000 0.000 0.246 25 S C 1.475 175.915 174.600 -0.266 0.000 1.041 25 S CA 0.496 58.516 58.200 -0.301 0.000 0.813 25 S CB 0.352 63.470 63.200 -0.136 0.000 0.813 25 S HN 0.870 nan 8.310 nan 0.000 0.546 26 G N 1.848 110.557 108.800 -0.151 0.000 3.371 26 G HA2 0.485 4.445 3.960 0.000 0.000 0.248 26 G HA3 0.485 4.445 3.960 0.000 0.000 0.248 26 G C -0.095 174.868 174.900 0.105 0.000 1.161 26 G CA -0.271 44.818 45.100 -0.018 0.000 0.796 26 G HN 0.404 nan 8.290 nan 0.000 0.539 27 F N -1.940 117.940 119.950 -0.117 0.000 2.711 27 F HA 0.774 5.301 4.527 0.000 0.000 0.313 27 F C -3.116 172.640 175.800 -0.074 0.000 1.141 27 F CA -3.576 54.369 58.000 -0.092 0.000 0.941 27 F CB 0.984 39.921 39.000 -0.106 0.000 1.349 27 F HN -0.215 nan 8.300 nan 0.000 0.464 28 P HA 0.328 nan 4.420 nan 0.000 0.298 28 P C 0.028 177.349 177.300 0.035 0.000 1.314 28 P CA -0.481 62.596 63.100 -0.039 0.000 0.854 28 P CB 2.009 33.709 31.700 -0.001 0.000 1.019 29 L N 2.399 123.601 121.223 -0.037 0.000 2.642 29 L HA -0.071 4.269 4.340 0.000 0.000 0.236 29 L C 1.959 178.851 176.870 0.036 0.000 1.169 29 L CA 1.817 56.665 54.840 0.014 0.000 0.851 29 L CB -1.843 40.195 42.059 -0.035 0.000 0.968 29 L HN 0.471 nan 8.230 nan 0.000 0.453 30 T N -6.046 108.526 114.554 0.030 0.000 3.067 30 T HA -0.026 4.324 4.350 0.000 0.000 0.261 30 T C 1.377 176.101 174.700 0.039 0.000 1.110 30 T CA 1.043 63.161 62.100 0.029 0.000 1.113 30 T CB -0.216 68.662 68.868 0.017 0.000 0.917 30 T HN 0.385 nan 8.240 nan 0.000 0.499 31 T N -2.092 112.496 114.554 0.056 0.000 3.087 31 T HA 0.304 4.654 4.350 0.000 0.000 0.283 31 T C 0.122 174.851 174.700 0.049 0.000 0.956 31 T CA -0.634 61.494 62.100 0.047 0.000 0.894 31 T CB 0.034 68.927 68.868 0.042 0.000 1.160 31 T HN 0.185 nan 8.240 nan 0.000 0.532 32 N N 1.103 119.857 118.700 0.091 0.000 2.314 32 N HA 0.532 5.272 4.740 0.000 0.000 0.294 32 N C -0.258 175.300 175.510 0.081 0.000 1.029 32 N CA -0.476 52.623 53.050 0.081 0.000 0.845 32 N CB 2.266 40.901 38.487 0.246 0.000 1.321 32 N HN 0.412 nan 8.380 nan 0.000 0.481 33 G N 0.433 109.247 108.800 0.023 0.000 2.547 33 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 33 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 33 G C -0.523 174.414 174.900 0.061 0.000 1.211 33 G CA -0.229 44.906 45.100 0.058 0.000 0.950 33 G HN 0.310 nan 8.290 nan 0.000 0.504 34 V N -0.804 119.154 119.914 0.075 0.000 2.971 34 V HA 0.681 4.801 4.120 0.000 0.000 0.309 34 V C -0.235 175.880 176.094 0.034 0.000 1.130 34 V CA -0.683 61.618 62.300 0.001 0.000 0.964 34 V CB 2.164 33.960 31.823 -0.046 0.000 1.029 34 V HN 0.824 nan 8.190 nan 0.000 0.427 35 S N 1.256 116.896 115.700 -0.100 0.000 2.599 35 S HA 0.744 5.214 4.470 0.000 0.000 0.287 35 S C -1.890 172.545 174.600 -0.276 0.000 1.105 35 S CA -0.496 57.713 58.200 0.015 0.000 0.899 35 S CB 1.529 64.874 63.200 0.240 0.000 1.100 35 S HN 0.562 nan 8.310 nan 0.000 0.482 36 W N 1.383 122.648 121.300 -0.058 0.000 2.606 36 W HA 0.716 5.376 4.660 0.000 0.000 0.332 36 W C -0.974 175.523 176.519 -0.037 0.000 1.052 36 W CA -0.355 56.974 57.345 -0.028 0.000 1.223 36 W CB 1.499 30.975 29.460 0.027 0.000 1.383 36 W HN 0.304 nan 8.180 nan 0.000 0.524 37 V N 3.813 123.907 119.914 0.300 0.000 2.711 37 V HA 0.492 4.612 4.120 0.000 0.000 0.304 37 V C -0.484 175.826 176.094 0.360 0.000 1.097 37 V CA -1.273 61.207 62.300 0.301 0.000 0.906 37 V CB 1.798 33.803 31.823 0.303 0.000 1.015 37 V HN 0.589 nan 8.190 nan 0.000 0.427 38 R N 3.328 123.926 120.500 0.162 0.000 2.732 38 R HA 0.851 5.191 4.340 0.000 0.000 0.278 38 R C -0.764 175.552 176.300 0.027 0.000 0.976 38 R CA -0.871 55.163 56.100 -0.111 0.000 0.963 38 R CB 2.121 32.013 30.300 -0.679 0.000 1.150 38 R HN 0.645 nan 8.270 nan 0.000 0.478 39 Q N 2.421 122.221 119.800 0.001 0.000 2.444 39 Q HA 0.368 4.708 4.340 0.000 0.000 0.251 39 Q C -2.611 173.393 176.000 0.008 0.000 0.939 39 Q CA -2.185 53.662 55.803 0.073 0.000 0.740 39 Q CB 2.243 31.112 28.738 0.218 0.000 1.308 39 Q HN 0.469 nan 8.270 nan 0.000 0.461 40 P HA 0.012 nan 4.420 nan 0.000 0.269 40 P C -2.610 174.702 177.300 0.020 0.000 1.211 40 P CA -0.653 62.449 63.100 0.003 0.000 0.781 40 P CB -0.041 31.672 31.700 0.020 0.000 0.877 41 P HA 0.068 nan 4.420 nan 0.000 0.275 41 P C 0.710 178.032 177.300 0.035 0.000 1.276 41 P CA 0.719 63.832 63.100 0.022 0.000 0.782 41 P CB -0.032 31.676 31.700 0.013 0.000 0.851 42 G N 2.361 111.182 108.800 0.035 0.000 2.175 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 42 G C 0.239 175.159 174.900 0.034 0.000 0.982 42 G CA -0.036 45.086 45.100 0.036 0.000 0.641 42 G HN 0.504 nan 8.290 nan 0.000 0.527 43 K N 0.086 120.507 120.400 0.035 0.000 2.296 43 K HA 0.816 5.136 4.320 0.000 0.000 0.243 43 K C 0.845 177.467 176.600 0.036 0.000 1.082 43 K CA -0.026 56.282 56.287 0.035 0.000 0.929 43 K CB -0.077 32.446 32.500 0.038 0.000 1.353 43 K HN 0.491 nan 8.250 nan 0.000 0.536 44 G N -0.055 108.769 108.800 0.039 0.000 2.521 44 G HA2 0.532 4.492 3.960 0.000 0.000 0.323 44 G HA3 0.532 4.492 3.960 0.000 0.000 0.323 44 G C -0.567 174.372 174.900 0.065 0.000 1.211 44 G CA -0.880 44.245 45.100 0.042 0.000 0.979 44 G HN 0.257 nan 8.290 nan 0.000 0.490 45 L N 0.449 121.714 121.223 0.069 0.000 2.513 45 L HA 0.220 4.560 4.340 0.000 0.000 0.272 45 L C 0.539 177.510 176.870 0.168 0.000 1.187 45 L CA 0.369 55.281 54.840 0.120 0.000 0.895 45 L CB 0.449 42.569 42.059 0.102 0.000 1.147 45 L HN 0.505 nan 8.230 nan 0.000 0.483 46 E N 3.190 123.506 120.200 0.194 0.000 2.199 46 E HA 0.149 4.499 4.350 0.000 0.000 0.265 46 E C -1.515 175.267 176.600 0.304 0.000 0.882 46 E CA -0.847 55.687 56.400 0.224 0.000 0.759 46 E CB 1.361 31.149 29.700 0.146 0.000 1.148 46 E HN 0.489 nan 8.360 nan 0.000 0.412 47 W N 7.944 129.365 121.300 0.201 0.000 2.311 47 W HA 0.255 4.915 4.660 0.000 0.000 0.310 47 W C 0.234 176.895 176.519 0.237 0.000 1.274 47 W CA -0.278 57.214 57.345 0.245 0.000 1.215 47 W CB 0.423 30.050 29.460 0.278 0.000 1.227 47 W HN 0.617 nan 8.180 nan 0.000 0.523 48 I N 2.810 123.100 120.570 -0.467 0.000 3.718 48 I HA 0.605 4.775 4.170 0.000 0.000 0.297 48 I C 0.601 176.197 176.117 -0.867 0.000 1.220 48 I CA -0.045 60.961 61.300 -0.490 0.000 1.381 48 I CB -0.207 37.747 38.000 -0.077 0.000 1.238 48 I HN 0.388 nan 8.210 nan 0.000 0.448 49 A N 1.029 123.321 122.820 -0.880 0.000 2.606 49 A HA 0.895 5.215 4.320 0.000 0.000 0.293 49 A C -1.376 176.187 177.584 -0.036 0.000 1.082 49 A CA -0.057 51.708 52.037 -0.454 0.000 0.685 49 A CB 1.476 20.521 19.000 0.074 0.000 1.284 49 A HN 0.473 nan 8.150 nan 0.000 0.408 50 A N 0.304 123.254 122.820 0.217 0.000 2.515 50 A HA 0.832 5.153 4.320 0.000 0.000 0.298 50 A C -1.373 176.369 177.584 0.262 0.000 1.059 50 A CA -0.298 51.996 52.037 0.427 0.000 0.698 50 A CB 1.182 20.631 19.000 0.749 0.000 1.289 50 A HN 1.738 nan 8.150 nan 0.000 0.404 51 I N 1.541 122.251 120.570 0.234 0.000 2.499 51 I HA 0.474 4.644 4.170 0.000 0.000 0.288 51 I C 0.512 176.733 176.117 0.172 0.000 1.048 51 I CA -0.034 61.363 61.300 0.162 0.000 1.062 51 I CB 1.991 40.058 38.000 0.112 0.000 1.238 51 I HN 0.873 nan 8.210 nan 0.000 0.426 52 S N 3.758 119.572 115.700 0.191 0.000 2.634 52 S HA 0.141 4.611 4.470 0.000 0.000 0.261 52 S C 1.251 175.911 174.600 0.099 0.000 1.271 52 S CA 0.206 58.502 58.200 0.159 0.000 0.985 52 S CB 1.277 64.601 63.200 0.206 0.000 0.968 52 S HN 0.784 nan 8.310 nan 0.000 0.568 53 S N -0.533 115.213 115.700 0.076 0.000 2.603 53 S HA 0.146 4.616 4.470 0.000 0.000 0.229 53 S C 1.312 175.945 174.600 0.055 0.000 0.972 53 S CA 0.334 58.569 58.200 0.057 0.000 0.935 53 S CB -0.801 62.425 63.200 0.042 0.000 0.769 53 S HN 1.080 nan 8.310 nan 0.000 0.536 54 G N -0.404 108.436 108.800 0.066 0.000 3.192 54 G HA2 0.488 4.448 3.960 0.000 0.000 0.239 54 G HA3 0.488 4.448 3.960 0.000 0.000 0.239 54 G C 0.932 175.864 174.900 0.052 0.000 1.084 54 G CA 0.002 45.136 45.100 0.057 0.000 0.784 54 G HN 1.261 nan 8.290 nan 0.000 0.540 55 G N -0.290 108.544 108.800 0.058 0.000 2.176 55 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 55 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 55 G C 0.376 175.284 174.900 0.015 0.000 0.986 55 G CA 0.189 45.315 45.100 0.043 0.000 0.643 55 G HN 0.558 nan 8.290 nan 0.000 0.522 56 S N 3.258 118.966 115.700 0.012 0.000 2.481 56 S HA 0.518 4.988 4.470 0.000 0.000 0.276 56 S C -1.789 172.644 174.600 -0.278 0.000 1.247 56 S CA -0.466 57.661 58.200 -0.122 0.000 1.053 56 S CB 1.689 64.854 63.200 -0.058 0.000 0.925 56 S HN 0.416 nan 8.310 nan 0.000 0.491 57 P HA 0.378 nan 4.420 nan 0.000 0.290 57 P C -1.535 175.243 177.300 -0.870 0.000 1.276 57 P CA -0.419 62.395 63.100 -0.476 0.000 0.808 57 P CB 0.567 32.096 31.700 -0.284 0.000 0.966 58 Y N 1.936 121.991 120.300 -0.409 0.000 2.477 58 Y HA 0.517 5.067 4.550 0.000 0.000 0.347 58 Y C -0.089 175.582 175.900 -0.382 0.000 0.981 58 Y CA -0.362 57.616 58.100 -0.202 0.000 1.033 58 Y CB 2.006 40.556 38.460 0.149 0.000 1.245 58 Y HN 0.318 nan 8.280 nan 0.000 0.455 59 Y N -0.031 120.493 120.300 0.373 0.000 2.605 59 Y HA 0.324 4.874 4.550 0.000 0.000 0.343 59 Y C -0.105 175.913 175.900 0.196 0.000 1.036 59 Y CA -1.696 56.457 58.100 0.089 0.000 1.065 59 Y CB 1.109 39.581 38.460 0.020 0.000 1.288 59 Y HN 0.563 nan 8.280 nan 0.000 0.481 60 N N 0.342 119.102 118.700 0.100 0.000 2.458 60 N HA -0.065 4.675 4.740 0.000 0.000 0.258 60 N C 0.824 176.491 175.510 0.262 0.000 1.219 60 N CA 0.698 53.927 53.050 0.298 0.000 0.902 60 N CB 1.548 40.105 38.487 0.116 0.000 1.076 60 N HN 0.714 nan 8.380 nan 0.000 0.455 61 S N 2.420 118.279 115.700 0.265 0.000 2.474 61 S HA 0.002 4.472 4.470 0.000 0.000 0.235 61 S C 1.376 176.051 174.600 0.125 0.000 0.997 61 S CA 0.963 59.273 58.200 0.185 0.000 0.949 61 S CB -0.190 63.109 63.200 0.165 0.000 0.766 61 S HN 0.728 nan 8.310 nan 0.000 0.517 62 A N -0.149 122.742 122.820 0.118 0.000 2.251 62 A HA 0.421 4.741 4.320 0.000 0.000 0.209 62 A C 1.287 178.903 177.584 0.054 0.000 1.187 62 A CA 0.285 52.370 52.037 0.081 0.000 0.823 62 A CB -0.016 19.035 19.000 0.086 0.000 0.846 62 A HN 0.532 nan 8.150 nan 0.000 0.486 63 L N -2.311 118.940 121.223 0.048 0.000 3.360 63 L HA 0.232 4.572 4.340 0.000 0.000 0.303 63 L C 1.554 178.388 176.870 -0.060 0.000 1.218 63 L CA 0.035 54.874 54.840 -0.003 0.000 1.059 63 L CB 0.201 42.259 42.059 -0.002 0.000 1.468 63 L HN 0.168 nan 8.230 nan 0.000 0.614 64 K N 1.316 121.711 120.400 -0.009 0.000 2.366 64 K HA -0.204 4.116 4.320 0.000 0.000 0.202 64 K C 2.098 178.599 176.600 -0.165 0.000 1.045 64 K CA 1.893 58.150 56.287 -0.051 0.000 0.934 64 K CB 0.103 32.658 32.500 0.091 0.000 0.746 64 K HN 0.466 nan 8.250 nan 0.000 0.470 65 S N -0.144 115.487 115.700 -0.114 0.000 2.387 65 S HA -0.046 4.424 4.470 0.000 0.000 0.221 65 S C 1.207 175.718 174.600 -0.149 0.000 1.041 65 S CA 0.041 58.175 58.200 -0.110 0.000 0.959 65 S CB -0.118 63.049 63.200 -0.055 0.000 0.843 65 S HN 0.350 nan 8.310 nan 0.000 0.488 66 R N 0.736 121.152 120.500 -0.141 0.000 2.721 66 R HA 0.623 4.963 4.340 0.000 0.000 0.296 66 R C -1.103 175.082 176.300 -0.192 0.000 1.174 66 R CA -0.168 55.849 56.100 -0.139 0.000 1.129 66 R CB -0.400 29.846 30.300 -0.090 0.000 1.316 66 R HN 0.245 nan 8.270 nan 0.000 0.571 67 L N 0.532 121.564 121.223 -0.319 0.000 2.386 67 L HA 0.578 4.918 4.340 0.000 0.000 0.271 67 L C -0.621 175.928 176.870 -0.534 0.000 0.993 67 L CA -0.396 54.204 54.840 -0.400 0.000 0.819 67 L CB 2.296 44.088 42.059 -0.445 0.000 1.294 67 L HN 0.271 nan 8.230 nan 0.000 0.414 68 S N 4.538 120.112 115.700 -0.211 0.000 2.571 68 S HA 0.796 5.266 4.470 0.000 0.000 0.284 68 S C -1.072 173.633 174.600 0.175 0.000 1.128 68 S CA -0.616 57.581 58.200 -0.005 0.000 0.970 68 S CB 1.413 64.599 63.200 -0.023 0.000 1.039 68 S HN 0.577 nan 8.310 nan 0.000 0.485 69 I N 3.326 124.106 120.570 0.351 0.000 2.498 69 I HA 0.683 4.853 4.170 0.000 0.000 0.290 69 I C -1.554 174.691 176.117 0.213 0.000 1.032 69 I CA -0.438 61.019 61.300 0.261 0.000 1.073 69 I CB 1.660 39.814 38.000 0.256 0.000 1.251 69 I HN 1.001 nan 8.210 nan 0.000 0.426 70 N N 5.634 124.476 118.700 0.238 0.000 2.647 70 N HA 0.736 5.476 4.740 0.000 0.000 0.266 70 N C -1.686 173.967 175.510 0.238 0.000 1.373 70 N CA -1.273 51.919 53.050 0.237 0.000 0.807 70 N CB 1.184 39.827 38.487 0.261 0.000 1.513 70 N HN 0.565 nan 8.380 nan 0.000 0.505 71 R N -1.327 119.289 120.500 0.192 0.000 2.771 71 R HA 0.584 4.924 4.340 0.000 0.000 0.274 71 R C -1.722 174.685 176.300 0.178 0.000 0.987 71 R CA -0.908 55.236 56.100 0.074 0.000 0.908 71 R CB 1.585 31.894 30.300 0.016 0.000 1.213 71 R HN 0.474 nan 8.270 nan 0.000 0.468 72 D N 1.829 122.298 120.400 0.116 0.000 2.458 72 D HA 0.070 4.710 4.640 0.000 0.000 0.258 72 D C 0.590 176.919 176.300 0.050 0.000 1.134 72 D CA -0.409 53.696 54.000 0.175 0.000 0.915 72 D CB 1.481 42.481 40.800 0.333 0.000 1.028 72 D HN 0.701 nan 8.370 nan 0.000 0.508 73 T N -0.770 113.806 114.554 0.035 0.000 2.996 73 T HA -0.166 4.184 4.350 0.000 0.000 0.271 73 T C 1.571 176.270 174.700 -0.002 0.000 1.126 73 T CA 1.274 63.377 62.100 0.004 0.000 1.103 73 T CB -0.127 68.748 68.868 0.012 0.000 0.870 73 T HN 0.229 nan 8.240 nan 0.000 0.528 74 S N 1.122 116.831 115.700 0.016 0.000 2.478 74 S HA 0.202 4.672 4.470 0.000 0.000 0.222 74 S C 1.498 176.097 174.600 -0.002 0.000 1.008 74 S CA -0.265 57.940 58.200 0.008 0.000 0.928 74 S CB -0.087 63.125 63.200 0.019 0.000 0.781 74 S HN 0.567 nan 8.310 nan 0.000 0.518 75 K N 0.949 121.351 120.400 0.003 0.000 2.469 75 K HA 0.359 4.679 4.320 0.000 0.000 0.204 75 K C -0.408 176.156 176.600 -0.059 0.000 1.047 75 K CA 0.001 56.281 56.287 -0.011 0.000 1.072 75 K CB 0.718 33.238 32.500 0.034 0.000 0.863 75 K HN 0.159 nan 8.250 nan 0.000 0.530 76 S N 2.088 117.733 115.700 -0.090 0.000 3.706 76 S HA -0.180 4.290 4.470 0.000 0.000 0.363 76 S C -0.651 173.831 174.600 -0.197 0.000 0.999 76 S CA 0.872 58.975 58.200 -0.162 0.000 1.143 76 S CB -1.138 61.937 63.200 -0.209 0.000 0.902 76 S HN 0.456 nan 8.310 nan 0.000 0.476 77 Q N -0.542 119.124 119.800 -0.222 0.000 2.372 77 Q HA 0.750 5.091 4.340 0.000 0.000 0.273 77 Q C -0.778 174.837 176.000 -0.642 0.000 1.078 77 Q CA -0.908 54.659 55.803 -0.393 0.000 0.806 77 Q CB 2.402 30.900 28.738 -0.400 0.000 1.332 77 Q HN 0.174 nan 8.270 nan 0.000 0.435 78 V N 2.686 122.263 119.914 -0.561 0.000 2.495 78 V HA 0.546 4.666 4.120 0.000 0.000 0.298 78 V C -1.203 174.667 176.094 -0.373 0.000 1.031 78 V CA -0.566 61.498 62.300 -0.393 0.000 0.871 78 V CB 0.952 32.740 31.823 -0.058 0.000 0.988 78 V HN 0.563 nan 8.190 nan 0.000 0.432 79 F N 5.058 125.147 119.950 0.231 0.000 2.492 79 F HA 0.757 5.284 4.527 0.000 0.000 0.327 79 F C -0.258 175.560 175.800 0.031 0.000 1.079 79 F CA -0.984 57.099 58.000 0.138 0.000 0.967 79 F CB 1.633 40.656 39.000 0.039 0.000 1.169 79 F HN 0.292 nan 8.300 nan 0.000 0.472 80 L N 2.747 123.901 121.223 -0.115 0.000 2.385 80 L HA 0.655 4.995 4.340 0.000 0.000 0.273 80 L C -1.334 175.336 176.870 -0.332 0.000 0.990 80 L CA -0.558 54.009 54.840 -0.456 0.000 0.821 80 L CB 1.686 42.866 42.059 -1.466 0.000 1.279 80 L HN 0.577 nan 8.230 nan 0.000 0.412 81 K N 5.574 125.844 120.400 -0.216 0.000 2.507 81 K HA 0.634 4.954 4.320 0.000 0.000 0.252 81 K C -1.305 175.180 176.600 -0.190 0.000 0.943 81 K CA -0.337 55.839 56.287 -0.185 0.000 0.808 81 K CB 1.888 34.321 32.500 -0.112 0.000 1.142 81 K HN 0.742 nan 8.250 nan 0.000 0.426 82 M N 4.821 124.300 119.600 -0.201 0.000 2.204 82 M HA 0.395 4.875 4.480 0.000 0.000 0.293 82 M C -1.405 174.818 176.300 -0.127 0.000 0.994 82 M CA -0.452 54.749 55.300 -0.164 0.000 0.925 82 M CB 0.929 33.428 32.600 -0.169 0.000 1.577 82 M HN 0.689 nan 8.290 nan 0.000 0.439 83 N N 2.033 120.671 118.700 -0.103 0.000 2.671 83 N HA 0.462 5.202 4.740 0.000 0.000 0.303 83 N C -0.464 175.011 175.510 -0.059 0.000 1.277 83 N CA -0.575 52.428 53.050 -0.079 0.000 0.933 83 N CB 1.239 39.683 38.487 -0.072 0.000 1.190 83 N HN 0.806 nan 8.380 nan 0.000 0.600 84 S N -1.175 114.498 115.700 -0.044 0.000 3.561 84 S HA -0.129 4.341 4.470 0.000 0.000 0.318 84 S C 0.249 174.837 174.600 -0.020 0.000 1.181 84 S CA 0.100 58.282 58.200 -0.029 0.000 0.916 84 S CB -1.874 61.308 63.200 -0.030 0.000 0.966 84 S HN 0.448 nan 8.310 nan 0.000 0.550 85 L N 1.312 122.521 121.223 -0.024 0.000 2.573 85 L HA 0.027 4.367 4.340 0.000 0.000 0.290 85 L C 0.916 177.791 176.870 0.008 0.000 1.247 85 L CA 0.916 55.750 54.840 -0.010 0.000 0.876 85 L CB 0.051 42.099 42.059 -0.018 0.000 1.123 85 L HN 0.509 nan 8.230 nan 0.000 0.505 86 Q N 0.622 120.437 119.800 0.025 0.000 2.456 86 Q HA 0.333 4.673 4.340 0.000 0.000 0.284 86 Q C 0.115 176.146 176.000 0.052 0.000 1.061 86 Q CA -0.824 54.999 55.803 0.033 0.000 0.799 86 Q CB 1.436 30.191 28.738 0.029 0.000 1.445 86 Q HN 0.500 nan 8.270 nan 0.000 0.411 87 T N 1.214 115.802 114.554 0.057 0.000 2.564 87 T HA -0.267 4.083 4.350 0.000 0.000 0.264 87 T C 0.995 175.740 174.700 0.075 0.000 1.100 87 T CA 2.518 64.661 62.100 0.073 0.000 1.171 87 T CB -0.351 68.560 68.868 0.071 0.000 0.863 87 T HN 0.729 nan 8.240 nan 0.000 0.430 88 E N 1.119 121.357 120.200 0.063 0.000 2.352 88 E HA -0.145 4.205 4.350 0.000 0.000 0.203 88 E C 1.737 178.380 176.600 0.071 0.000 1.024 88 E CA 1.051 57.488 56.400 0.061 0.000 0.842 88 E CB -0.359 29.372 29.700 0.052 0.000 0.753 88 E HN 0.476 nan 8.360 nan 0.000 0.508 89 D N -0.367 120.084 120.400 0.086 0.000 2.347 89 D HA -0.055 4.585 4.640 0.000 0.000 0.215 89 D C 0.394 176.801 176.300 0.177 0.000 0.976 89 D CA 0.675 54.753 54.000 0.129 0.000 0.884 89 D CB -0.204 40.666 40.800 0.116 0.000 0.915 89 D HN 0.141 nan 8.370 nan 0.000 0.526 90 T N -0.069 114.561 114.554 0.126 0.000 2.752 90 T HA 0.501 4.851 4.350 0.000 0.000 0.295 90 T C -0.176 174.573 174.700 0.081 0.000 0.923 90 T CA -0.295 61.882 62.100 0.128 0.000 1.112 90 T CB 0.440 69.363 68.868 0.092 0.000 0.884 90 T HN 0.065 nan 8.240 nan 0.000 0.525 91 A N 5.270 128.142 122.820 0.088 0.000 2.594 91 A HA 0.714 5.034 4.320 0.000 0.000 0.307 91 A C -1.093 176.459 177.584 -0.053 0.000 1.203 91 A CA -0.911 51.091 52.037 -0.058 0.000 0.644 91 A CB 0.979 19.838 19.000 -0.235 0.000 1.349 91 A HN 0.745 nan 8.150 nan 0.000 0.510 92 I N 0.834 121.314 120.570 -0.150 0.000 2.359 92 I HA 0.339 4.509 4.170 0.000 0.000 0.294 92 I C -1.338 174.615 176.117 -0.273 0.000 0.987 92 I CA -0.053 61.130 61.300 -0.195 0.000 1.225 92 I CB 0.839 38.642 38.000 -0.329 0.000 1.366 92 I HN 0.561 nan 8.210 nan 0.000 0.466 93 Y N 5.796 126.020 120.300 -0.127 0.000 2.331 93 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 93 Y C -0.262 175.669 175.900 0.052 0.000 0.992 93 Y CA -0.290 57.876 58.100 0.111 0.000 1.121 93 Y CB 1.376 39.976 38.460 0.234 0.000 1.184 93 Y HN 0.301 nan 8.280 nan 0.000 0.469 94 F N 1.958 122.112 119.950 0.340 0.000 2.556 94 F HA 0.691 5.218 4.527 0.000 0.000 0.327 94 F C -0.252 175.455 175.800 -0.154 0.000 1.059 94 F CA -1.105 56.993 58.000 0.164 0.000 0.953 94 F CB 1.533 40.738 39.000 0.342 0.000 1.227 94 F HN 0.504 nan 8.300 nan 0.000 0.478 95 c N -0.399 118.080 118.600 -0.202 0.000 2.626 95 c HA 0.961 5.531 4.570 0.000 0.000 0.310 95 c C -0.749 172.996 174.090 -0.577 0.000 1.191 95 c CA -0.598 55.326 56.329 -0.675 0.000 1.517 95 c CB 0.764 42.605 42.510 -1.114 0.000 2.102 95 c HN 0.878 nan 8.230 nan 0.000 0.479 96 T N 1.313 115.400 114.554 -0.778 0.000 2.906 96 T HA 0.795 5.145 4.350 0.000 0.000 0.295 96 T C -0.440 173.975 174.700 -0.475 0.000 1.061 96 T CA -0.768 60.815 62.100 -0.862 0.000 1.000 96 T CB 1.562 69.419 68.868 -1.684 0.000 1.103 96 T HN 1.062 nan 8.240 nan 0.000 0.486 97 R N 0.775 121.079 120.500 -0.328 0.000 2.549 97 R HA 0.688 5.028 4.340 0.000 0.000 0.267 97 R C 0.361 176.574 176.300 -0.146 0.000 1.045 97 R CA -0.676 55.276 56.100 -0.247 0.000 1.115 97 R CB 0.631 30.559 30.300 -0.620 0.000 1.121 97 R HN 0.710 nan 8.270 nan 0.000 0.543 98 E N 1.344 121.439 120.200 -0.174 0.000 2.702 98 E HA -0.067 4.284 4.350 0.000 0.000 0.225 98 E C -0.270 176.017 176.600 -0.523 0.000 0.942 98 E CA 0.443 56.645 56.400 -0.329 0.000 1.210 98 E CB 0.015 29.577 29.700 -0.231 0.000 1.143 98 E HN 0.867 nan 8.360 nan 0.000 0.544 99 D N 1.829 122.054 120.400 -0.292 0.000 3.057 99 D HA -0.243 4.397 4.640 0.000 0.000 0.206 99 D C 1.163 177.364 176.300 -0.166 0.000 1.152 99 D CA 2.001 55.889 54.000 -0.187 0.000 0.654 99 D CB -1.706 39.023 40.800 -0.117 0.000 1.069 99 D HN 0.564 nan 8.370 nan 0.000 0.403 100 G N -1.276 107.307 108.800 -0.361 0.000 2.196 100 G HA2 -0.373 3.587 3.960 0.000 0.000 0.268 100 G HA3 -0.373 3.587 3.960 0.000 0.000 0.268 100 G C 0.586 175.617 174.900 0.219 0.000 0.975 100 G CA 0.944 45.968 45.100 -0.127 0.000 0.648 100 G HN 0.617 nan 8.290 nan 0.000 0.538 101 W N -0.041 121.214 121.300 -0.075 0.000 4.359 101 W HA 0.225 4.885 4.660 0.000 0.000 0.200 101 W C -0.168 176.428 176.519 0.128 0.000 1.068 101 W CA 0.220 57.609 57.345 0.073 0.000 1.787 101 W CB 0.487 29.955 29.460 0.012 0.000 0.717 101 W HN 0.082 nan 8.180 nan 0.000 0.930 102 N N 1.281 119.969 118.700 -0.019 0.000 2.456 102 N HA 0.226 4.966 4.740 0.000 0.000 0.288 102 N C -2.061 173.405 175.510 -0.073 0.000 1.059 102 N CA 0.073 53.055 53.050 -0.113 0.000 0.946 102 N CB 1.456 39.883 38.487 -0.100 0.000 1.150 102 N HN -0.093 nan 8.380 nan 0.000 0.479 103 Y N 0.821 121.035 120.300 -0.142 0.000 2.361 103 Y HA 0.293 4.843 4.550 0.000 0.000 0.337 103 Y C -0.072 175.861 175.900 0.054 0.000 0.965 103 Y CA -0.806 57.227 58.100 -0.112 0.000 1.091 103 Y CB 0.772 39.047 38.460 -0.308 0.000 1.182 103 Y HN 0.388 nan 8.280 nan 0.000 0.450 104 F N 1.386 121.292 119.950 -0.073 0.000 3.067 104 F HA -0.291 4.236 4.527 0.000 0.000 0.279 104 F C 0.935 176.756 175.800 0.034 0.000 0.945 104 F CA 0.887 58.773 58.000 -0.190 0.000 0.948 104 F CB -1.721 37.252 39.000 -0.044 0.000 0.898 104 F HN 0.617 nan 8.300 nan 0.000 0.746 105 D N -1.403 119.060 120.400 0.104 0.000 2.290 105 D HA -0.050 4.591 4.640 0.000 0.000 0.224 105 D C 0.600 176.899 176.300 -0.002 0.000 0.967 105 D CA 0.892 54.908 54.000 0.028 0.000 0.893 105 D CB -0.419 40.276 40.800 -0.176 0.000 1.037 105 D HN 0.309 nan 8.370 nan 0.000 0.477 106 Y N -0.285 120.014 120.300 -0.001 0.000 2.336 106 Y HA 0.370 4.920 4.550 0.000 0.000 0.335 106 Y C -0.353 175.502 175.900 -0.075 0.000 1.046 106 Y CA -0.613 57.500 58.100 0.020 0.000 1.198 106 Y CB 0.746 39.148 38.460 -0.097 0.000 1.182 106 Y HN -0.104 nan 8.280 nan 0.000 0.502 107 W N 1.140 122.481 121.300 0.068 0.000 2.844 107 W HA 0.649 5.309 4.660 0.000 0.000 0.340 107 W C 0.313 176.885 176.519 0.090 0.000 1.093 107 W CA -1.306 56.046 57.345 0.012 0.000 1.212 107 W CB 1.298 30.706 29.460 -0.086 0.000 1.422 107 W HN 0.681 nan 8.180 nan 0.000 0.515 108 G N 1.723 110.713 108.800 0.316 0.000 2.621 108 G HA2 0.349 4.309 3.960 0.000 0.000 0.271 108 G HA3 0.349 4.309 3.960 0.000 0.000 0.271 108 G C -1.738 173.366 174.900 0.341 0.000 1.236 108 G CA -0.850 44.391 45.100 0.236 0.000 0.958 108 G HN 0.324 nan 8.290 nan 0.000 0.512 109 P HA 0.169 nan 4.420 nan 0.000 0.240 109 P C 0.885 178.244 177.300 0.098 0.000 1.190 109 P CA 1.055 64.272 63.100 0.195 0.000 0.781 109 P CB 0.267 32.025 31.700 0.096 0.000 0.931 110 G N 0.315 109.112 108.800 -0.004 0.000 2.758 110 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 110 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 110 G C -0.548 174.233 174.900 -0.198 0.000 1.389 110 G CA -0.337 44.558 45.100 -0.342 0.000 0.845 110 G HN 0.433 nan 8.290 nan 0.000 0.572 111 T N -0.789 113.687 114.554 -0.130 0.000 2.879 111 T HA 0.666 5.016 4.350 0.000 0.000 0.290 111 T C 0.263 174.957 174.700 -0.011 0.000 0.993 111 T CA -0.897 61.179 62.100 -0.041 0.000 0.975 111 T CB 1.762 70.650 68.868 0.033 0.000 0.981 111 T HN 0.733 nan 8.240 nan 0.000 0.439 112 M N 3.463 123.035 119.600 -0.047 0.000 2.188 112 M HA 0.363 4.843 4.480 0.000 0.000 0.354 112 M C -0.885 175.422 176.300 0.011 0.000 1.342 112 M CA -0.388 54.899 55.300 -0.022 0.000 1.117 112 M CB 0.881 33.439 32.600 -0.069 0.000 1.670 112 M HN 0.612 nan 8.290 nan 0.000 0.466 113 V N 4.235 124.201 119.914 0.087 0.000 2.588 113 V HA 0.472 4.592 4.120 0.000 0.000 0.304 113 V C -0.222 175.912 176.094 0.066 0.000 1.042 113 V CA -0.614 61.716 62.300 0.052 0.000 0.877 113 V CB 2.395 34.227 31.823 0.014 0.000 0.996 113 V HN 0.864 nan 8.190 nan 0.000 0.425 114 T N 4.097 118.665 114.554 0.024 0.000 2.792 114 T HA 0.502 4.852 4.350 0.000 0.000 0.280 114 T C -0.379 174.370 174.700 0.082 0.000 0.990 114 T CA -0.436 61.690 62.100 0.042 0.000 0.960 114 T CB 1.552 70.401 68.868 -0.031 0.000 0.939 114 T HN 0.325 nan 8.240 nan 0.000 0.439 115 V N 3.428 123.401 119.914 0.097 0.000 2.348 115 V HA 0.729 4.849 4.120 0.000 0.000 0.270 115 V C 0.262 176.435 176.094 0.131 0.000 1.037 115 V CA -0.325 62.029 62.300 0.091 0.000 0.872 115 V CB 0.664 32.527 31.823 0.068 0.000 1.002 115 V HN 0.984 nan 8.190 nan 0.000 0.464 116 S N 2.911 118.696 115.700 0.141 0.000 2.565 116 S HA 0.312 4.782 4.470 0.000 0.000 0.274 116 S C 0.625 175.282 174.600 0.095 0.000 1.144 116 S CA 0.099 58.390 58.200 0.152 0.000 0.849 116 S CB 2.007 65.392 63.200 0.307 0.000 1.103 116 S HN 1.003 nan 8.310 nan 0.000 0.455 117 S N 2.363 118.088 115.700 0.042 0.000 2.593 117 S HA 0.463 4.933 4.470 0.000 0.000 0.217 117 S C 1.003 175.596 174.600 -0.012 0.000 0.966 117 S CA 0.281 58.490 58.200 0.015 0.000 0.914 117 S CB -0.423 62.776 63.200 -0.001 0.000 0.776 117 S HN 1.238 nan 8.310 nan 0.000 0.523 118 A N 0.936 123.729 122.820 -0.045 0.000 2.325 118 A HA 0.577 4.897 4.320 0.000 0.000 0.260 118 A C 0.155 177.715 177.584 -0.039 0.000 1.133 118 A CA -0.212 51.737 52.037 -0.147 0.000 0.801 118 A CB 0.047 18.750 19.000 -0.495 0.000 1.092 118 A HN 0.474 nan 8.150 nan 0.000 0.504 119 Q N -0.744 119.021 119.800 -0.058 0.000 2.309 119 Q HA 0.481 4.821 4.340 0.000 0.000 0.264 119 Q C -0.099 175.990 176.000 0.149 0.000 1.008 119 Q CA -0.028 55.802 55.803 0.046 0.000 0.853 119 Q CB 1.584 30.333 28.738 0.017 0.000 1.314 119 Q HN 0.848 nan 8.270 nan 0.000 0.448 120 T N 0.627 115.310 114.554 0.215 0.000 2.799 120 T HA 0.383 4.733 4.350 0.000 0.000 0.296 120 T C -0.471 174.382 174.700 0.254 0.000 0.947 120 T CA -0.314 61.974 62.100 0.314 0.000 1.141 120 T CB 0.137 69.149 68.868 0.240 0.000 0.891 120 T HN 0.513 nan 8.240 nan 0.000 0.533 121 T N 4.328 119.066 114.554 0.307 0.000 2.786 121 T HA 0.675 5.025 4.350 0.000 0.000 0.283 121 T C 0.465 175.278 174.700 0.189 0.000 0.992 121 T CA -0.645 61.577 62.100 0.204 0.000 0.954 121 T CB 1.289 70.251 68.868 0.157 0.000 0.934 121 T HN 1.023 nan 8.240 nan 0.000 0.440 122 A N 5.301 128.205 122.820 0.141 0.000 2.386 122 A HA 0.615 4.935 4.320 0.000 0.000 0.246 122 A C -2.048 175.530 177.584 -0.010 0.000 1.089 122 A CA -1.182 50.898 52.037 0.072 0.000 0.790 122 A CB -0.308 18.743 19.000 0.086 0.000 1.042 122 A HN 0.565 nan 8.150 nan 0.000 0.497 123 P HA 0.269 nan 4.420 nan 0.000 0.278 123 P C -0.653 176.596 177.300 -0.084 0.000 1.258 123 P CA -0.347 62.730 63.100 -0.038 0.000 0.811 123 P CB 1.126 32.725 31.700 -0.170 0.000 1.063 124 S N 0.307 115.940 115.700 -0.111 0.000 2.498 124 S HA 0.353 4.823 4.470 0.000 0.000 0.324 124 S C -0.242 174.045 174.600 -0.521 0.000 1.071 124 S CA -0.547 57.472 58.200 -0.302 0.000 1.113 124 S CB 0.244 63.304 63.200 -0.232 0.000 0.976 124 S HN 0.149 nan 8.310 nan 0.000 0.462 125 V N 5.134 124.738 119.914 -0.515 0.000 2.394 125 V HA 0.489 4.610 4.120 0.000 0.000 0.282 125 V C -1.089 174.709 176.094 -0.493 0.000 1.031 125 V CA -0.612 61.437 62.300 -0.418 0.000 0.881 125 V CB 0.252 31.945 31.823 -0.218 0.000 0.982 125 V HN 0.717 nan 8.190 nan 0.000 0.451 126 Y N 5.474 125.792 120.300 0.031 0.000 2.446 126 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 126 Y C -2.269 173.664 175.900 0.055 0.000 0.984 126 Y CA -3.116 55.008 58.100 0.040 0.000 1.058 126 Y CB 1.912 40.397 38.460 0.042 0.000 1.220 126 Y HN 0.428 nan 8.280 nan 0.000 0.455 127 P HA 0.299 nan 4.420 nan 0.000 0.276 127 P C -0.853 176.546 177.300 0.164 0.000 1.252 127 P CA -0.311 62.897 63.100 0.180 0.000 0.802 127 P CB 1.364 33.163 31.700 0.165 0.000 1.035 128 L N 0.545 121.852 121.223 0.140 0.000 2.462 128 L HA 0.577 4.917 4.340 0.000 0.000 0.255 128 L C -0.173 176.701 176.870 0.006 0.000 1.076 128 L CA -0.419 54.471 54.840 0.084 0.000 0.920 128 L CB 0.844 42.959 42.059 0.093 0.000 1.214 128 L HN 0.406 nan 8.230 nan 0.000 0.472 129 A N 3.186 126.022 122.820 0.026 0.000 2.354 129 A HA 0.974 5.294 4.320 0.000 0.000 0.321 129 A C -2.572 175.043 177.584 0.051 0.000 1.125 129 A CA -1.494 50.541 52.037 -0.003 0.000 0.799 129 A CB 0.922 20.020 19.000 0.162 0.000 1.293 129 A HN 0.333 nan 8.150 nan 0.000 0.452 130 P HA 0.266 nan 4.420 nan 0.000 0.268 130 P C 0.728 178.083 177.300 0.091 0.000 1.208 130 P CA 0.395 63.544 63.100 0.083 0.000 0.777 130 P CB 0.299 32.069 31.700 0.117 0.000 0.875 131 G N 0.264 109.100 108.800 0.061 0.000 2.794 131 G HA2 -0.087 3.873 3.960 0.000 0.000 0.249 131 G HA3 -0.087 3.873 3.960 0.000 0.000 0.249 131 G C 1.073 176.009 174.900 0.060 0.000 1.236 131 G CA -0.466 44.664 45.100 0.051 0.000 0.880 131 G HN 0.629 nan 8.290 nan 0.000 0.586 132 C N -0.389 118.938 119.300 0.046 0.000 2.437 132 C HA 0.176 4.637 4.460 0.000 0.000 0.283 132 C C 2.443 177.455 174.990 0.037 0.000 1.424 132 C CA 0.659 59.703 59.018 0.043 0.000 1.782 132 C CB -0.948 26.810 27.740 0.031 0.000 1.833 132 C HN 0.872 nan 8.230 nan 0.000 0.532 133 G N -0.631 108.189 108.800 0.034 0.000 2.945 133 G HA2 0.128 4.088 3.960 0.000 0.000 0.225 133 G HA3 0.128 4.088 3.960 0.000 0.000 0.225 133 G C -0.244 174.676 174.900 0.032 0.000 1.046 133 G CA 0.069 45.186 45.100 0.028 0.000 0.842 133 G HN 0.512 nan 8.290 nan 0.000 0.543 134 D N 2.717 123.140 120.400 0.040 0.000 2.349 134 D HA 0.294 4.934 4.640 0.000 0.000 0.266 134 D C 1.061 177.393 176.300 0.055 0.000 1.293 134 D CA -0.064 53.961 54.000 0.042 0.000 0.926 134 D CB 0.350 41.175 40.800 0.042 0.000 1.090 134 D HN 0.142 nan 8.370 nan 0.000 0.502 135 T N 1.593 116.173 114.554 0.044 0.000 2.940 135 T HA 0.177 4.527 4.350 0.000 0.000 0.309 135 T C 0.797 175.535 174.700 0.063 0.000 1.056 135 T CA -0.737 61.391 62.100 0.047 0.000 1.137 135 T CB 0.963 69.850 68.868 0.032 0.000 0.976 135 T HN 0.484 nan 8.240 nan 0.000 0.547 136 T N 0.092 114.694 114.554 0.079 0.000 2.918 136 T HA 0.249 4.599 4.350 0.000 0.000 0.302 136 T C 0.613 175.355 174.700 0.069 0.000 1.045 136 T CA -0.823 61.340 62.100 0.105 0.000 1.114 136 T CB 0.792 69.749 68.868 0.147 0.000 0.965 136 T HN 0.511 nan 8.240 nan 0.000 0.540 137 S N 2.059 117.799 115.700 0.067 0.000 2.526 137 S HA 0.462 4.932 4.470 0.000 0.000 0.245 137 S C 0.847 175.474 174.600 0.046 0.000 1.103 137 S CA 0.022 58.250 58.200 0.045 0.000 1.095 137 S CB -0.977 62.243 63.200 0.034 0.000 0.826 137 S HN 0.916 nan 8.310 nan 0.000 0.468 138 S N 0.852 116.588 115.700 0.060 0.000 4.159 138 S HA -0.180 4.290 4.470 0.000 0.000 0.514 138 S C 0.301 174.947 174.600 0.078 0.000 1.865 138 S CA 1.565 59.800 58.200 0.058 0.000 4.250 138 S CB -1.697 61.525 63.200 0.038 0.000 0.202 138 S HN 0.715 nan 8.310 nan 0.000 0.454 139 T N 2.985 117.571 114.554 0.053 0.000 2.751 139 T HA 0.530 4.880 4.350 0.000 0.000 0.290 139 T C -0.113 174.608 174.700 0.035 0.000 0.919 139 T CA -0.270 61.856 62.100 0.042 0.000 1.136 139 T CB 0.634 69.511 68.868 0.016 0.000 0.875 139 T HN 0.556 nan 8.240 nan 0.000 0.532 140 V N 3.685 123.625 119.914 0.043 0.000 2.407 140 V HA 0.317 4.437 4.120 0.000 0.000 0.278 140 V C 0.824 176.820 176.094 -0.164 0.000 1.037 140 V CA -0.854 61.433 62.300 -0.022 0.000 0.900 140 V CB 1.269 33.122 31.823 0.049 0.000 0.983 140 V HN 0.938 nan 8.190 nan 0.000 0.459 141 T N 7.124 121.587 114.554 -0.153 0.000 2.794 141 T HA 0.623 4.973 4.350 0.000 0.000 0.296 141 T C -0.113 174.420 174.700 -0.280 0.000 0.949 141 T CA 0.154 62.146 62.100 -0.181 0.000 1.101 141 T CB 0.118 68.933 68.868 -0.088 0.000 0.905 141 T HN 0.416 nan 8.240 nan 0.000 0.516 142 L N 1.882 122.884 121.223 -0.369 0.000 2.183 142 L HA 0.991 5.331 4.340 0.000 0.000 0.253 142 L C 0.655 177.357 176.870 -0.279 0.000 1.048 142 L CA -1.109 53.491 54.840 -0.401 0.000 0.890 142 L CB 1.993 43.682 42.059 -0.617 0.000 1.476 142 L HN 0.800 nan 8.230 nan 0.000 0.455 143 G N -1.256 107.508 108.800 -0.059 0.000 2.341 143 G HA2 0.495 4.455 3.960 0.000 0.000 0.299 143 G HA3 0.495 4.455 3.960 0.000 0.000 0.299 143 G C -2.355 172.855 174.900 0.517 0.000 1.274 143 G CA -0.365 44.907 45.100 0.287 0.000 0.853 143 G HN 0.614 nan 8.290 nan 0.000 0.493 144 c N -0.697 118.152 118.600 0.414 0.000 2.782 144 c HA 0.625 5.195 4.570 0.000 0.000 0.328 144 c C -0.901 173.293 174.090 0.173 0.000 1.145 144 c CA -0.595 55.868 56.329 0.224 0.000 1.358 144 c CB 1.069 43.607 42.510 0.047 0.000 1.841 144 c HN 0.814 nan 8.230 nan 0.000 0.477 145 L N 4.749 126.067 121.223 0.157 0.000 2.270 145 L HA 0.565 4.905 4.340 0.000 0.000 0.286 145 L C -0.393 176.530 176.870 0.089 0.000 1.059 145 L CA 0.198 55.134 54.840 0.160 0.000 0.839 145 L CB 0.818 43.016 42.059 0.232 0.000 1.221 145 L HN 0.514 nan 8.230 nan 0.000 0.431 146 V N 6.363 126.330 119.914 0.088 0.000 2.284 146 V HA 0.356 4.476 4.120 0.000 0.000 0.260 146 V C 0.295 176.507 176.094 0.197 0.000 1.084 146 V CA -0.548 61.783 62.300 0.052 0.000 0.894 146 V CB -0.109 31.715 31.823 0.001 0.000 1.119 146 V HN 0.809 nan 8.190 nan 0.000 0.484 147 K N 2.245 122.731 120.400 0.143 0.000 2.352 147 K HA 0.827 5.147 4.320 0.000 0.000 0.240 147 K C 0.526 177.216 176.600 0.150 0.000 1.017 147 K CA -0.326 56.068 56.287 0.177 0.000 0.851 147 K CB 1.892 34.479 32.500 0.146 0.000 1.261 147 K HN 0.747 nan 8.250 nan 0.000 0.451 148 G N 1.241 110.086 108.800 0.074 0.000 2.371 148 G HA2 -0.262 3.698 3.960 0.000 0.000 0.299 148 G HA3 -0.262 3.698 3.960 0.000 0.000 0.299 148 G C -0.831 174.123 174.900 0.091 0.000 1.014 148 G CA 1.050 46.178 45.100 0.046 0.000 1.097 148 G HN 0.752 nan 8.290 nan 0.000 0.512 149 Y N -1.855 118.470 120.300 0.042 0.000 2.536 149 Y HA 0.867 5.417 4.550 0.000 0.000 0.347 149 Y C -0.778 175.228 175.900 0.178 0.000 1.000 149 Y CA -3.302 54.768 58.100 -0.050 0.000 1.051 149 Y CB 1.579 39.831 38.460 -0.348 0.000 1.259 149 Y HN 0.463 nan 8.280 nan 0.000 0.468 150 F N 4.641 124.694 119.950 0.173 0.000 2.628 150 F HA 0.734 5.261 4.527 0.000 0.000 0.309 150 F C -2.946 173.089 175.800 0.393 0.000 1.108 150 F CA -2.216 55.947 58.000 0.272 0.000 0.971 150 F CB 2.468 41.575 39.000 0.179 0.000 1.279 150 F HN 0.441 nan 8.300 nan 0.000 0.441 151 P HA 0.297 nan 4.420 nan 0.000 0.346 151 P C -1.057 176.080 177.300 -0.271 0.000 1.306 151 P CA -0.149 62.315 63.100 -1.059 0.000 0.778 151 P CB 1.032 32.019 31.700 -1.188 0.000 1.710 152 E N -0.119 119.783 120.200 -0.496 0.000 2.314 152 E HA 0.337 4.687 4.350 0.000 0.000 0.262 152 E C -1.953 174.568 176.600 -0.132 0.000 1.093 152 E CA -1.357 54.874 56.400 -0.282 0.000 0.908 152 E CB -0.101 29.317 29.700 -0.470 0.000 1.091 152 E HN 0.406 nan 8.360 nan 0.000 0.425 153 P HA 0.387 nan 4.420 nan 0.000 0.293 153 P C -1.144 176.148 177.300 -0.012 0.000 1.305 153 P CA -0.710 62.365 63.100 -0.040 0.000 0.874 153 P CB 1.485 33.145 31.700 -0.067 0.000 1.288 154 V N -0.184 119.664 119.914 -0.110 0.000 2.733 154 V HA 0.502 4.622 4.120 0.000 0.000 0.306 154 V C -0.484 175.512 176.094 -0.163 0.000 1.084 154 V CA -0.251 61.897 62.300 -0.253 0.000 0.905 154 V CB 2.000 33.325 31.823 -0.829 0.000 1.010 154 V HN 0.924 nan 8.190 nan 0.000 0.424 155 T N 2.907 117.380 114.554 -0.136 0.000 2.940 155 T HA 0.850 5.200 4.350 0.000 0.000 0.288 155 T C -0.740 173.883 174.700 -0.129 0.000 1.033 155 T CA -0.641 61.399 62.100 -0.100 0.000 1.033 155 T CB 1.810 70.633 68.868 -0.074 0.000 1.079 155 T HN 1.363 nan 8.240 nan 0.000 0.496 156 V N 1.078 120.922 119.914 -0.117 0.000 2.851 156 V HA 0.850 4.970 4.120 0.000 0.000 0.307 156 V C -0.551 175.426 176.094 -0.196 0.000 1.129 156 V CA 0.029 62.212 62.300 -0.194 0.000 0.932 156 V CB 1.781 33.473 31.823 -0.219 0.000 1.024 156 V HN 1.519 nan 8.190 nan 0.000 0.426 157 T N 1.818 116.192 114.554 -0.299 0.000 2.858 157 T HA 0.827 5.177 4.350 0.000 0.000 0.285 157 T C -1.240 173.167 174.700 -0.487 0.000 1.052 157 T CA -0.692 61.280 62.100 -0.213 0.000 1.009 157 T CB 1.900 70.715 68.868 -0.089 0.000 1.241 157 T HN 0.840 nan 8.240 nan 0.000 0.542 158 W N 0.040 121.328 121.300 -0.020 0.000 2.883 158 W HA 0.589 5.249 4.660 0.000 0.000 0.335 158 W C 0.503 177.019 176.519 -0.005 0.000 1.083 158 W CA -0.574 56.762 57.345 -0.015 0.000 1.233 158 W CB 0.837 30.283 29.460 -0.023 0.000 1.412 158 W HN 0.963 nan 8.180 nan 0.000 0.490 159 N N 1.932 120.751 118.700 0.198 0.000 2.696 159 N HA -0.279 4.461 4.740 0.000 0.000 0.249 159 N C 0.015 175.570 175.510 0.075 0.000 1.090 159 N CA 1.166 54.295 53.050 0.131 0.000 0.716 159 N CB -0.661 37.915 38.487 0.149 0.000 1.020 159 N HN 0.512 nan 8.380 nan 0.000 0.548 160 S N -1.471 114.249 115.700 0.035 0.000 3.766 160 S HA -0.122 4.348 4.470 0.000 0.000 0.416 160 S C 1.116 175.733 174.600 0.028 0.000 0.902 160 S CA 1.440 59.646 58.200 0.011 0.000 1.283 160 S CB -1.552 61.655 63.200 0.011 0.000 0.891 160 S HN 1.154 nan 8.310 nan 0.000 0.556 161 G N 0.240 109.064 108.800 0.040 0.000 2.200 161 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 161 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 161 G C 0.855 175.788 174.900 0.054 0.000 0.993 161 G CA 1.142 46.271 45.100 0.049 0.000 0.701 161 G HN 1.887 nan 8.290 nan 0.000 0.524 162 A N -1.228 121.631 122.820 0.066 0.000 2.195 162 A HA 0.650 4.970 4.320 0.000 0.000 0.210 162 A C 2.154 179.775 177.584 0.061 0.000 1.165 162 A CA 1.415 53.486 52.037 0.056 0.000 0.806 162 A CB 0.023 19.055 19.000 0.053 0.000 0.847 162 A HN 0.607 nan 8.150 nan 0.000 0.482 163 L N -1.676 119.602 121.223 0.091 0.000 2.115 163 L HA -0.008 4.332 4.340 0.000 0.000 0.200 163 L C 2.183 179.071 176.870 0.031 0.000 1.094 163 L CA 1.500 56.382 54.840 0.069 0.000 0.769 163 L CB 0.006 42.132 42.059 0.111 0.000 0.931 163 L HN 0.478 nan 8.230 nan 0.000 0.455 164 S N -2.054 113.678 115.700 0.054 0.000 2.242 164 S HA -0.367 4.103 4.470 0.000 0.000 0.233 164 S C 1.395 175.962 174.600 -0.055 0.000 1.183 164 S CA 1.301 59.509 58.200 0.014 0.000 1.639 164 S CB -1.551 61.653 63.200 0.006 0.000 2.135 164 S HN 0.559 nan 8.310 nan 0.000 0.602 165 S N 1.652 117.309 115.700 -0.073 0.000 1.749 165 S HA -0.251 4.219 4.470 0.000 0.000 0.537 165 S C 0.256 174.765 174.600 -0.152 0.000 0.914 165 S CA 2.084 60.217 58.200 -0.111 0.000 3.383 165 S CB -0.587 62.523 63.200 -0.150 0.000 2.354 165 S HN 0.895 nan 8.310 nan 0.000 0.592 166 D N 1.194 121.461 120.400 -0.221 0.000 2.634 166 D HA 0.382 5.022 4.640 0.000 0.000 0.318 166 D C -1.106 174.896 176.300 -0.496 0.000 1.226 166 D CA -0.174 53.626 54.000 -0.333 0.000 0.899 166 D CB 0.376 41.047 40.800 -0.215 0.000 1.025 166 D HN 0.124 nan 8.370 nan 0.000 0.501 167 V N 2.001 121.690 119.914 -0.374 0.000 2.421 167 V HA 0.002 4.122 4.120 0.000 0.000 0.271 167 V C 0.523 176.391 176.094 -0.378 0.000 1.031 167 V CA 0.056 62.194 62.300 -0.270 0.000 1.032 167 V CB -0.012 31.783 31.823 -0.045 0.000 1.009 167 V HN 0.361 nan 8.190 nan 0.000 0.477 168 H N 2.673 121.671 119.070 -0.120 0.000 2.482 168 H HA 0.213 4.769 4.556 0.000 0.000 0.231 168 H C 0.572 175.693 175.328 -0.345 0.000 1.612 168 H CA -0.193 55.679 56.048 -0.293 0.000 1.279 168 H CB 0.989 30.546 29.762 -0.342 0.000 1.562 168 H HN 0.564 nan 8.280 nan 0.000 0.553 169 T N 2.639 117.135 114.554 -0.098 0.000 2.799 169 T HA 0.110 4.460 4.350 0.000 0.000 0.296 169 T C 0.143 174.784 174.700 -0.099 0.000 0.947 169 T CA -0.198 61.911 62.100 0.015 0.000 1.141 169 T CB -0.367 68.534 68.868 0.055 0.000 0.891 169 T HN 0.156 nan 8.240 nan 0.000 0.533 170 F N 7.168 127.193 119.950 0.125 0.000 2.420 170 F HA 0.342 4.869 4.527 0.000 0.000 0.352 170 F C -1.467 174.394 175.800 0.101 0.000 1.108 170 F CA -2.262 55.801 58.000 0.106 0.000 1.162 170 F CB 0.597 39.656 39.000 0.099 0.000 1.118 170 F HN 0.439 nan 8.300 nan 0.000 0.510 171 P HA -0.053 nan 4.420 nan 0.000 0.263 171 P C -0.601 176.830 177.300 0.219 0.000 1.168 171 P CA 0.106 63.315 63.100 0.181 0.000 0.759 171 P CB 0.374 32.165 31.700 0.151 0.000 0.782 172 A N 3.134 126.078 122.820 0.206 0.000 2.366 172 A HA 0.400 4.720 4.320 0.000 0.000 0.249 172 A C -0.284 177.456 177.584 0.260 0.000 1.084 172 A CA -0.028 52.163 52.037 0.256 0.000 0.794 172 A CB 0.336 19.498 19.000 0.271 0.000 1.034 172 A HN 0.386 nan 8.150 nan 0.000 0.491 173 V N 2.436 122.487 119.914 0.229 0.000 2.569 173 V HA 0.323 4.443 4.120 0.000 0.000 0.301 173 V C -0.641 175.416 176.094 -0.061 0.000 1.044 173 V CA -0.471 61.895 62.300 0.110 0.000 0.874 173 V CB 1.442 33.299 31.823 0.057 0.000 1.002 173 V HN 0.915 nan 8.190 nan 0.000 0.424 174 L N 4.958 126.019 121.223 -0.271 0.000 2.315 174 L HA 0.622 4.962 4.340 0.000 0.000 0.283 174 L C -0.196 176.498 176.870 -0.294 0.000 1.089 174 L CA 0.561 55.027 54.840 -0.624 0.000 0.833 174 L CB 0.931 42.425 42.059 -0.942 0.000 1.170 174 L HN 0.801 nan 8.230 nan 0.000 0.442 175 Q N 3.965 123.621 119.800 -0.239 0.000 2.333 175 Q HA 0.506 4.846 4.340 0.000 0.000 0.265 175 Q C 0.605 176.525 176.000 -0.134 0.000 0.989 175 Q CA 0.169 55.889 55.803 -0.138 0.000 0.842 175 Q CB 1.370 30.054 28.738 -0.090 0.000 1.262 175 Q HN 1.071 nan 8.270 nan 0.000 0.451 176 S N 2.430 118.065 115.700 -0.108 0.000 4.159 176 S HA -0.317 4.154 4.470 0.000 0.000 0.536 176 S C 0.852 175.378 174.600 -0.123 0.000 1.861 176 S CA 1.802 59.945 58.200 -0.095 0.000 4.246 176 S CB -1.504 61.649 63.200 -0.078 0.000 0.268 176 S HN 0.954 nan 8.310 nan 0.000 0.454 177 G N 0.646 109.364 108.800 -0.138 0.000 3.146 177 G HA2 0.557 4.517 3.960 0.000 0.000 0.238 177 G HA3 0.557 4.517 3.960 0.000 0.000 0.238 177 G C -0.071 174.741 174.900 -0.147 0.000 1.022 177 G CA 0.128 45.122 45.100 -0.177 0.000 0.880 177 G HN 0.461 nan 8.290 nan 0.000 0.533 178 L N -0.659 120.480 121.223 -0.141 0.000 2.283 178 L HA 0.634 4.974 4.340 0.000 0.000 0.259 178 L C -0.980 175.690 176.870 -0.334 0.000 1.027 178 L CA -1.592 53.193 54.840 -0.091 0.000 0.828 178 L CB 1.400 43.439 42.059 -0.032 0.000 1.380 178 L HN -0.074 nan 8.230 nan 0.000 0.425 179 Y N -0.860 119.234 120.300 -0.344 0.000 2.387 179 Y HA 0.598 5.148 4.550 0.000 0.000 0.330 179 Y C -0.013 175.602 175.900 -0.475 0.000 1.133 179 Y CA -0.496 57.303 58.100 -0.501 0.000 1.152 179 Y CB 2.110 40.056 38.460 -0.856 0.000 1.215 179 Y HN 0.375 nan 8.280 nan 0.000 0.466 180 T N 4.676 119.207 114.554 -0.038 0.000 2.937 180 T HA 0.581 4.931 4.350 0.000 0.000 0.297 180 T C -1.317 173.489 174.700 0.177 0.000 0.991 180 T CA -0.689 61.461 62.100 0.084 0.000 0.990 180 T CB 0.830 69.728 68.868 0.051 0.000 0.991 180 T HN 0.615 nan 8.240 nan 0.000 0.440 181 L N 1.713 123.098 121.223 0.270 0.000 2.424 181 L HA 0.906 5.246 4.340 0.000 0.000 0.258 181 L C -1.346 175.663 176.870 0.232 0.000 0.995 181 L CA -0.494 54.506 54.840 0.266 0.000 0.821 181 L CB 2.492 44.747 42.059 0.327 0.000 1.383 181 L HN 0.566 nan 8.230 nan 0.000 0.410 182 T N 1.646 116.358 114.554 0.263 0.000 2.863 182 T HA 0.458 4.808 4.350 0.000 0.000 0.285 182 T C -0.877 174.084 174.700 0.435 0.000 1.009 182 T CA -0.472 61.793 62.100 0.276 0.000 0.989 182 T CB 1.631 70.590 68.868 0.152 0.000 1.004 182 T HN 0.586 nan 8.240 nan 0.000 0.455 183 S N 1.677 117.611 115.700 0.390 0.000 2.519 183 S HA 0.684 5.154 4.470 0.000 0.000 0.309 183 S C -0.400 174.504 174.600 0.507 0.000 1.100 183 S CA -0.608 57.855 58.200 0.437 0.000 1.059 183 S CB 0.963 64.398 63.200 0.391 0.000 1.008 183 S HN 0.754 nan 8.310 nan 0.000 0.478 184 S N 3.699 119.611 115.700 0.353 0.000 2.607 184 S HA 0.903 5.373 4.470 0.000 0.000 0.303 184 S C -0.986 173.501 174.600 -0.189 0.000 1.086 184 S CA -0.504 57.773 58.200 0.130 0.000 0.995 184 S CB 1.604 64.959 63.200 0.257 0.000 1.084 184 S HN 0.844 nan 8.310 nan 0.000 0.507 185 V N 1.834 121.448 119.914 -0.501 0.000 3.178 185 V HA 0.799 4.919 4.120 0.000 0.000 0.302 185 V C -0.645 175.173 176.094 -0.459 0.000 1.262 185 V CA 0.006 61.919 62.300 -0.644 0.000 1.030 185 V CB 2.398 33.431 31.823 -1.318 0.000 1.074 185 V HN 1.288 nan 8.190 nan 0.000 0.438 186 T N 0.423 114.781 114.554 -0.326 0.000 2.916 186 T HA 0.943 5.293 4.350 0.000 0.000 0.292 186 T C -0.622 173.968 174.700 -0.185 0.000 1.064 186 T CA 0.028 61.993 62.100 -0.225 0.000 1.011 186 T CB 1.771 70.567 68.868 -0.119 0.000 1.152 186 T HN 2.027 nan 8.240 nan 0.000 0.510 187 S N -0.010 115.619 115.700 -0.118 0.000 2.614 187 S HA 0.454 4.924 4.470 0.000 0.000 0.280 187 S C 0.031 174.657 174.600 0.042 0.000 1.111 187 S CA -0.152 58.025 58.200 -0.039 0.000 0.847 187 S CB 0.684 63.862 63.200 -0.037 0.000 1.079 187 S HN 1.296 nan 8.310 nan 0.000 0.452 188 S N 0.190 115.933 115.700 0.071 0.000 2.578 188 S HA 0.127 4.597 4.470 0.000 0.000 0.228 188 S C 1.487 176.161 174.600 0.122 0.000 1.022 188 S CA 0.495 58.758 58.200 0.105 0.000 0.967 188 S CB -0.136 63.101 63.200 0.062 0.000 0.914 188 S HN 1.180 nan 8.310 nan 0.000 0.515 189 T N -1.717 112.909 114.554 0.120 0.000 3.088 189 T HA 0.061 4.411 4.350 0.000 0.000 0.259 189 T C 0.214 174.999 174.700 0.141 0.000 1.122 189 T CA -0.293 61.867 62.100 0.100 0.000 1.095 189 T CB -0.448 68.467 68.868 0.079 0.000 0.930 189 T HN 0.582 nan 8.240 nan 0.000 0.508 190 W N 2.774 124.075 121.300 0.002 0.000 2.316 190 W HA 0.399 5.059 4.660 0.000 0.000 0.321 190 W C -2.128 174.394 176.519 0.006 0.000 1.203 190 W CA -2.357 54.993 57.345 0.009 0.000 1.214 190 W CB 1.246 30.709 29.460 0.006 0.000 1.169 190 W HN -0.102 nan 8.180 nan 0.000 0.561 191 P HA -0.269 nan 4.420 nan 0.000 0.214 191 P C 1.720 178.759 177.300 -0.434 0.000 1.163 191 P CA 3.014 65.475 63.100 -1.065 0.000 0.889 191 P CB 0.053 31.271 31.700 -0.803 0.000 0.790 192 S N -0.875 114.697 115.700 -0.213 0.000 2.390 192 S HA -0.224 4.246 4.470 0.000 0.000 0.234 192 S C 1.139 175.724 174.600 -0.024 0.000 1.063 192 S CA 1.241 59.386 58.200 -0.092 0.000 1.108 192 S CB -0.988 62.183 63.200 -0.048 0.000 0.975 192 S HN 0.296 nan 8.310 nan 0.000 0.442 193 Q N 2.431 122.254 119.800 0.039 0.000 2.314 193 Q HA 0.169 4.509 4.340 0.000 0.000 0.257 193 Q C -0.531 175.572 176.000 0.172 0.000 0.975 193 Q CA -0.143 55.717 55.803 0.095 0.000 0.933 193 Q CB 0.953 29.757 28.738 0.109 0.000 1.195 193 Q HN 0.508 nan 8.270 nan 0.000 0.426 194 T N -0.307 114.335 114.554 0.146 0.000 2.793 194 T HA 0.165 4.515 4.350 0.000 0.000 0.289 194 T C 0.120 174.964 174.700 0.240 0.000 0.956 194 T CA -0.493 61.726 62.100 0.199 0.000 1.177 194 T CB 0.639 69.586 68.868 0.132 0.000 0.897 194 T HN 0.284 nan 8.240 nan 0.000 0.533 195 V N 4.073 124.189 119.914 0.336 0.000 2.459 195 V HA 0.799 4.919 4.120 0.000 0.000 0.295 195 V C -0.086 176.202 176.094 0.324 0.000 1.029 195 V CA -0.076 62.400 62.300 0.294 0.000 0.874 195 V CB 1.747 33.677 31.823 0.179 0.000 0.985 195 V HN 1.288 nan 8.190 nan 0.000 0.438 196 T N 5.419 120.168 114.554 0.326 0.000 3.105 196 T HA 0.360 4.710 4.350 0.000 0.000 0.321 196 T C -0.380 174.299 174.700 -0.034 0.000 1.135 196 T CA -0.296 61.915 62.100 0.185 0.000 1.053 196 T CB 0.619 69.543 68.868 0.094 0.000 1.133 196 T HN 1.306 nan 8.240 nan 0.000 0.463 197 c N 3.816 122.138 118.600 -0.464 0.000 2.601 197 c HA 0.665 5.235 4.570 0.000 0.000 0.409 197 c C 0.333 174.101 174.090 -0.537 0.000 1.293 197 c CA -0.630 55.059 56.329 -1.068 0.000 2.101 197 c CB -1.303 40.243 42.510 -1.607 0.000 2.639 197 c HN 0.937 nan 8.230 nan 0.000 0.592 198 N N 2.132 120.535 118.700 -0.495 0.000 2.816 198 N HA 0.478 5.218 4.740 0.000 0.000 0.236 198 N C -0.667 174.686 175.510 -0.261 0.000 1.076 198 N CA -0.456 52.425 53.050 -0.282 0.000 0.902 198 N CB 1.304 39.678 38.487 -0.188 0.000 1.149 198 N HN 0.675 nan 8.380 nan 0.000 0.506 199 V N 0.574 120.343 119.914 -0.242 0.000 2.686 199 V HA 0.816 4.937 4.120 0.000 0.000 0.295 199 V C 0.398 176.401 176.094 -0.151 0.000 1.057 199 V CA -0.852 61.323 62.300 -0.208 0.000 1.012 199 V CB 1.207 32.900 31.823 -0.216 0.000 1.006 199 V HN 0.557 nan 8.190 nan 0.000 0.477 200 A N 2.263 125.001 122.820 -0.136 0.000 2.422 200 A HA 0.657 4.977 4.320 0.000 0.000 0.302 200 A C -0.891 176.655 177.584 -0.062 0.000 1.041 200 A CA -0.528 51.455 52.037 -0.090 0.000 0.708 200 A CB 1.247 20.197 19.000 -0.083 0.000 1.257 200 A HN 1.010 nan 8.150 nan 0.000 0.414 201 H N 5.165 124.142 119.070 -0.155 0.000 2.866 201 H HA 0.280 4.836 4.556 0.000 0.000 0.287 201 H C -2.076 173.196 175.328 -0.093 0.000 1.106 201 H CA -2.060 53.892 56.048 -0.160 0.000 1.396 201 H CB 1.984 31.652 29.762 -0.156 0.000 1.469 201 H HN 0.467 nan 8.280 nan 0.000 0.500 202 P HA -0.220 nan 4.420 nan 0.000 0.213 202 P C 1.433 178.532 177.300 -0.335 0.000 1.170 202 P CA 1.888 64.835 63.100 -0.254 0.000 0.902 202 P CB 0.109 31.696 31.700 -0.189 0.000 0.789 203 A N 0.595 123.102 122.820 -0.522 0.000 1.971 203 A HA -0.229 4.091 4.320 0.000 0.000 0.222 203 A C 2.328 179.758 177.584 -0.256 0.000 1.182 203 A CA 3.062 54.873 52.037 -0.377 0.000 0.649 203 A CB -1.625 17.150 19.000 -0.375 0.000 0.818 203 A HN 0.475 nan 8.150 nan 0.000 0.458 204 S N -2.444 113.053 115.700 -0.338 0.000 2.556 204 S HA 0.244 4.714 4.470 0.000 0.000 0.216 204 S C 0.771 175.357 174.600 -0.024 0.000 0.970 204 S CA 0.892 59.084 58.200 -0.012 0.000 0.912 204 S CB -0.254 63.121 63.200 0.291 0.000 0.790 204 S HN 0.911 nan 8.310 nan 0.000 0.504 205 S N 1.283 116.928 115.700 -0.093 0.000 3.225 205 S HA -0.183 4.287 4.470 0.000 0.000 0.308 205 S C 0.571 175.156 174.600 -0.025 0.000 1.270 205 S CA 1.298 59.464 58.200 -0.058 0.000 1.011 205 S CB -2.756 60.420 63.200 -0.039 0.000 1.138 205 S HN 1.115 nan 8.310 nan 0.000 0.661 206 T N -0.528 114.028 114.554 0.003 0.000 2.913 206 T HA 0.630 4.980 4.350 0.000 0.000 0.287 206 T C -0.481 174.214 174.700 -0.008 0.000 1.008 206 T CA -0.564 61.544 62.100 0.013 0.000 1.067 206 T CB 1.639 70.534 68.868 0.044 0.000 0.996 206 T HN 0.154 nan 8.240 nan 0.000 0.513 207 K N 1.478 121.864 120.400 -0.024 0.000 2.541 207 K HA 0.550 4.870 4.320 0.000 0.000 0.250 207 K C -1.573 174.995 176.600 -0.054 0.000 0.950 207 K CA -0.783 55.476 56.287 -0.046 0.000 0.805 207 K CB 2.531 35.005 32.500 -0.044 0.000 1.166 207 K HN 0.604 nan 8.250 nan 0.000 0.430 208 V N 2.033 121.899 119.914 -0.079 0.000 2.680 208 V HA 0.499 4.620 4.120 0.000 0.000 0.309 208 V C -1.518 174.514 176.094 -0.103 0.000 1.052 208 V CA -0.468 61.781 62.300 -0.085 0.000 0.908 208 V CB 1.956 33.718 31.823 -0.102 0.000 1.001 208 V HN 0.687 nan 8.190 nan 0.000 0.431 209 D N 4.114 124.465 120.400 -0.082 0.000 2.432 209 D HA 0.394 5.034 4.640 0.000 0.000 0.265 209 D C -0.810 175.452 176.300 -0.065 0.000 1.160 209 D CA -0.273 53.676 54.000 -0.084 0.000 0.911 209 D CB 0.967 41.735 40.800 -0.053 0.000 1.052 209 D HN 0.366 nan 8.370 nan 0.000 0.508 210 K N 1.878 122.222 120.400 -0.092 0.000 2.273 210 K HA 0.183 4.503 4.320 0.000 0.000 0.287 210 K C -0.259 176.344 176.600 0.004 0.000 1.089 210 K CA -0.436 55.826 56.287 -0.043 0.000 0.909 210 K CB 0.301 32.766 32.500 -0.058 0.000 1.123 210 K HN 0.123 nan 8.250 nan 0.000 0.473 211 K N 4.714 125.145 120.400 0.052 0.000 2.316 211 K HA 0.134 4.454 4.320 0.000 0.000 0.289 211 K C -0.414 176.279 176.600 0.156 0.000 1.070 211 K CA -0.439 55.912 56.287 0.106 0.000 0.928 211 K CB 0.348 32.907 32.500 0.098 0.000 1.039 211 K HN 0.493 nan 8.250 nan 0.000 0.480 212 L N 5.483 126.834 121.223 0.215 0.000 2.485 212 L HA -0.028 4.312 4.340 0.000 0.000 0.279 212 L C 1.277 178.355 176.870 0.345 0.000 1.124 212 L CA 0.122 55.109 54.840 0.246 0.000 0.888 212 L CB 0.351 42.534 42.059 0.207 0.000 1.217 212 L HN 0.729 nan 8.230 nan 0.000 0.464 213 E N 3.065 123.435 120.200 0.284 0.000 4.034 213 E HA -0.047 4.303 4.350 0.000 0.000 0.567 213 E C 1.053 177.860 176.600 0.345 0.000 0.339 213 E CA 0.743 57.301 56.400 0.263 0.000 3.626 213 E CB 0.266 30.065 29.700 0.164 0.000 2.218 213 E HN 0.575 nan 8.360 nan 0.000 0.331 214 R N -0.873 119.756 120.500 0.216 0.000 3.199 214 R HA 0.437 4.777 4.340 0.000 0.000 0.158 214 R C 0.418 176.828 176.300 0.183 0.000 1.302 214 R CA -0.034 56.139 56.100 0.122 0.000 1.139 214 R CB -0.225 30.052 30.300 -0.038 0.000 1.304 214 R HN 0.258 nan 8.270 nan 0.000 0.483 215 R N 0.000 120.565 120.500 0.109 0.000 2.786 215 R HA 0.000 4.340 4.340 0.000 0.000 0.208 215 R CA 0.000 56.159 56.100 0.098 0.000 0.921 215 R CB 0.000 30.384 30.300 0.139 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535