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 2gzw_1_A DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKVGNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.735 174.700 0.059 0.000 1.109 7 T CA 0.000 62.131 62.100 0.051 0.000 1.349 7 T CB 0.000 68.899 68.868 0.051 0.000 0.612 8 D N 0.957 121.402 120.400 0.075 0.000 2.453 8 D HA 0.418 5.052 4.640 -0.009 0.000 0.238 8 D C -1.846 174.519 176.300 0.109 0.000 1.088 8 D CA -2.162 51.891 54.000 0.088 0.000 0.854 8 D CB 2.000 42.860 40.800 0.100 0.000 1.076 8 D HN 0.147 nan 8.370 nan 0.000 0.533 9 P HA -0.149 nan 4.420 nan 0.000 0.216 9 P C 1.286 178.702 177.300 0.193 0.000 1.157 9 P CA 1.498 64.665 63.100 0.111 0.000 0.880 9 P CB 0.356 32.090 31.700 0.057 0.000 0.791 10 T N -0.230 114.439 114.554 0.192 0.000 2.737 10 T HA -0.110 4.234 4.350 -0.009 0.000 0.265 10 T C 1.718 176.677 174.700 0.432 0.000 1.038 10 T CA 0.799 63.096 62.100 0.328 0.000 1.144 10 T CB -0.906 68.099 68.868 0.228 0.000 0.866 10 T HN 0.037 nan 8.240 nan 0.000 0.434 11 L N 1.065 122.449 121.223 0.268 0.000 2.017 11 L HA -0.113 4.222 4.340 -0.009 0.000 0.208 11 L C 2.598 179.596 176.870 0.214 0.000 1.073 11 L CA 1.789 56.761 54.840 0.221 0.000 0.745 11 L CB -0.421 41.718 42.059 0.134 0.000 0.894 11 L HN 0.199 nan 8.230 nan 0.000 0.432 12 E N -0.659 119.651 120.200 0.185 0.000 2.153 12 E HA -0.274 4.071 4.350 -0.009 0.000 0.194 12 E C 1.658 178.367 176.600 0.181 0.000 0.988 12 E CA 1.368 57.848 56.400 0.134 0.000 0.811 12 E CB -0.443 29.327 29.700 0.117 0.000 0.746 12 E HN 0.708 nan 8.360 nan 0.000 0.466 13 W N 1.027 122.387 121.300 0.100 0.000 2.379 13 W HA -0.224 4.430 4.660 -0.011 0.000 0.307 13 W C 2.101 178.757 176.519 0.228 0.000 1.200 13 W CA 1.417 58.844 57.345 0.137 0.000 1.297 13 W CB -0.840 28.702 29.460 0.136 0.000 1.140 13 W HN 0.062 nan 8.180 nan 0.000 0.507 14 F N 1.158 120.985 119.950 -0.206 0.000 2.134 14 F HA -0.154 4.370 4.527 -0.006 0.000 0.299 14 F C 1.990 177.653 175.800 -0.228 0.000 1.097 14 F CA 2.146 59.883 58.000 -0.438 0.000 1.264 14 F CB -0.877 38.002 39.000 -0.203 0.000 1.001 14 F HN -0.109 nan 8.300 nan 0.000 0.479 15 L N 0.429 121.363 121.223 -0.481 0.000 2.265 15 L HA -0.168 4.166 4.340 -0.009 0.000 0.215 15 L C 2.525 179.161 176.870 -0.391 0.000 1.117 15 L CA 1.282 55.785 54.840 -0.561 0.000 0.782 15 L CB -0.935 40.968 42.059 -0.261 0.000 0.914 15 L HN 0.396 nan 8.230 nan 0.000 0.441 16 S N -2.298 113.226 115.700 -0.294 0.000 2.561 16 S HA -0.102 4.363 4.470 -0.009 0.000 0.225 16 S C 1.490 175.831 174.600 -0.432 0.000 0.977 16 S CA 0.357 58.381 58.200 -0.293 0.000 0.926 16 S CB -0.331 62.727 63.200 -0.238 0.000 0.769 16 S HN 0.485 nan 8.310 nan 0.000 0.533 17 H N -0.595 118.275 119.070 -0.333 0.000 2.652 17 H HA 0.396 4.946 4.556 -0.009 0.000 0.274 17 H C 0.022 175.204 175.328 -0.244 0.000 1.021 17 H CA -0.304 55.589 56.048 -0.259 0.000 1.187 17 H CB 0.302 29.885 29.762 -0.298 0.000 1.505 17 H HN 0.421 nan 8.280 nan 0.000 0.530 18 C N 1.665 120.800 119.300 -0.274 0.000 2.407 18 C HA 0.331 4.785 4.460 -0.009 0.000 0.366 18 C C 0.453 175.325 174.990 -0.196 0.000 1.213 18 C CA -0.707 58.129 59.018 -0.303 0.000 2.011 18 C CB 1.439 28.863 27.740 -0.526 0.000 2.306 18 C HN 0.500 nan 8.230 nan 0.000 0.527 19 H N 0.145 119.081 119.070 -0.222 0.000 2.547 19 H HA 0.655 5.206 4.556 -0.008 0.000 0.342 19 H C -1.457 173.606 175.328 -0.441 0.000 1.048 19 H CA -0.786 55.096 56.048 -0.277 0.000 1.204 19 H CB 0.642 30.288 29.762 -0.194 0.000 1.493 19 H HN 0.348 nan 8.280 nan 0.000 0.511 20 I N 4.169 124.480 120.570 -0.431 0.000 2.532 20 I HA 0.189 4.353 4.170 -0.009 0.000 0.292 20 I C 0.371 176.123 176.117 -0.609 0.000 1.014 20 I CA 0.097 61.154 61.300 -0.405 0.000 1.340 20 I CB 0.529 38.422 38.000 -0.179 0.000 1.422 20 I HN 0.601 nan 8.210 nan 0.000 0.528 21 H N 3.900 122.980 119.070 0.018 0.000 2.985 21 H HA 0.550 5.099 4.556 -0.010 0.000 0.360 21 H C -0.937 174.345 175.328 -0.077 0.000 1.221 21 H CA -1.002 55.019 56.048 -0.044 0.000 1.121 21 H CB 1.636 31.355 29.762 -0.071 0.000 1.854 21 H HN 0.369 nan 8.280 nan 0.000 0.551 22 K N 1.017 121.378 120.400 -0.065 0.000 2.259 22 K HA 0.495 4.809 4.320 -0.009 0.000 0.249 22 K C -1.322 175.083 176.600 -0.324 0.000 0.942 22 K CA -0.629 55.607 56.287 -0.084 0.000 0.816 22 K CB 1.908 34.393 32.500 -0.025 0.000 1.155 22 K HN 0.345 nan 8.250 nan 0.000 0.428 23 Y N 1.951 122.286 120.300 0.058 0.000 2.346 23 Y HA 0.272 4.819 4.550 -0.005 0.000 0.332 23 Y C -2.232 173.683 175.900 0.025 0.000 0.985 23 Y CA -2.212 55.912 58.100 0.040 0.000 1.112 23 Y CB 1.658 40.138 38.460 0.033 0.000 1.170 23 Y HN 0.441 nan 8.280 nan 0.000 0.447 24 P HA 0.058 nan 4.420 nan 0.000 0.276 24 P C 0.035 177.389 177.300 0.090 0.000 1.244 24 P CA -0.313 62.839 63.100 0.088 0.000 0.801 24 P CB 1.465 33.199 31.700 0.056 0.000 1.006 25 S N 1.309 117.044 115.700 0.059 0.000 2.554 25 S HA -0.079 4.386 4.470 -0.009 0.000 0.290 25 S C 0.697 175.321 174.600 0.041 0.000 1.309 25 S CA 0.636 58.863 58.200 0.044 0.000 1.047 25 S CB -0.772 62.444 63.200 0.028 0.000 0.828 25 S HN 0.514 nan 8.310 nan 0.000 0.509 26 K N 0.474 120.892 120.400 0.030 0.000 3.500 26 K HA -0.138 4.176 4.320 -0.009 0.000 0.313 26 K C -0.012 176.606 176.600 0.029 0.000 1.338 26 K CA 0.979 57.278 56.287 0.021 0.000 0.963 26 K CB -2.189 30.321 32.500 0.018 0.000 1.267 26 K HN 0.554 nan 8.250 nan 0.000 0.448 27 S N 0.717 116.448 115.700 0.051 0.000 2.603 27 S HA 0.251 4.716 4.470 -0.009 0.000 0.268 27 S C 0.337 174.938 174.600 0.002 0.000 1.317 27 S CA -0.341 57.906 58.200 0.078 0.000 1.012 27 S CB 1.490 64.804 63.200 0.191 0.000 0.926 27 S HN 0.129 nan 8.310 nan 0.000 0.539 28 T N 3.240 117.788 114.554 -0.010 0.000 2.801 28 T HA 0.284 4.628 4.350 -0.009 0.000 0.306 28 T C 0.891 175.429 174.700 -0.270 0.000 1.020 28 T CA -0.427 61.580 62.100 -0.155 0.000 0.948 28 T CB 0.598 69.360 68.868 -0.177 0.000 0.962 28 T HN 0.256 nan 8.240 nan 0.000 0.465 29 L N 3.446 124.420 121.223 -0.416 0.000 2.095 29 L HA 0.312 4.646 4.340 -0.009 0.000 0.204 29 L C 0.660 177.244 176.870 -0.476 0.000 1.080 29 L CA 1.376 55.846 54.840 -0.618 0.000 0.759 29 L CB -0.136 41.402 42.059 -0.868 0.000 0.914 29 L HN 0.591 nan 8.230 nan 0.000 0.439 30 I N -1.335 118.964 120.570 -0.452 0.000 2.533 30 I HA 0.247 4.412 4.170 -0.009 0.000 0.290 30 I C -0.766 175.126 176.117 -0.375 0.000 1.056 30 I CA -0.666 60.419 61.300 -0.357 0.000 1.057 30 I CB 1.732 39.533 38.000 -0.332 0.000 1.240 30 I HN 0.000 nan 8.210 nan 0.000 0.423 31 H N 5.261 124.252 119.070 -0.131 0.000 2.467 31 H HA 0.244 4.795 4.556 -0.008 0.000 0.326 31 H C -0.461 174.529 175.328 -0.563 0.000 1.094 31 H CA -0.436 55.468 56.048 -0.240 0.000 1.253 31 H CB 2.038 31.786 29.762 -0.024 0.000 1.439 31 H HN 0.563 nan 8.280 nan 0.000 0.479 32 Q N 0.922 119.995 119.800 -1.211 0.000 2.361 32 Q HA 0.190 4.525 4.340 -0.009 0.000 0.276 32 Q C 0.710 176.376 176.000 -0.555 0.000 1.022 32 Q CA 0.938 56.131 55.803 -1.016 0.000 0.898 32 Q CB 0.410 28.127 28.738 -1.701 0.000 1.246 32 Q HN 1.029 nan 8.270 nan 0.000 0.410 33 G N 2.796 111.405 108.800 -0.317 0.000 2.258 33 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.233 33 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.233 33 G C 0.105 174.948 174.900 -0.096 0.000 1.006 33 G CA 0.301 45.300 45.100 -0.168 0.000 0.620 33 G HN 0.712 nan 8.290 nan 0.000 0.511 34 E N 1.566 121.711 120.200 -0.093 0.000 2.408 34 E HA 0.412 4.756 4.350 -0.009 0.000 0.259 34 E C 0.898 177.487 176.600 -0.017 0.000 1.110 34 E CA -0.170 56.211 56.400 -0.031 0.000 0.929 34 E CB 0.232 29.937 29.700 0.009 0.000 0.971 34 E HN 0.506 nan 8.360 nan 0.000 0.438 35 K N 1.504 121.906 120.400 0.002 0.000 2.419 35 K HA 0.220 4.535 4.320 -0.009 0.000 0.282 35 K C -0.703 175.910 176.600 0.020 0.000 1.056 35 K CA -0.101 56.194 56.287 0.013 0.000 1.035 35 K CB 0.765 33.272 32.500 0.012 0.000 0.921 35 K HN 0.358 nan 8.250 nan 0.000 0.472 36 A N 3.621 126.471 122.820 0.050 0.000 2.310 36 A HA 0.138 4.452 4.320 -0.009 0.000 0.300 36 A C 0.304 177.936 177.584 0.080 0.000 1.269 36 A CA -0.456 51.637 52.037 0.093 0.000 0.909 36 A CB 0.042 19.157 19.000 0.192 0.000 1.144 36 A HN 1.033 nan 8.150 nan 0.000 0.540 37 E N 1.195 121.248 120.200 -0.246 0.000 2.671 37 E HA 0.088 4.432 4.350 -0.009 0.000 0.204 37 E C 0.026 176.025 176.600 -1.002 0.000 0.940 37 E CA 0.372 56.509 56.400 -0.438 0.000 1.328 37 E CB 0.723 30.347 29.700 -0.127 0.000 1.214 37 E HN 0.661 nan 8.360 nan 0.000 0.624 38 T N -0.205 113.719 114.554 -1.050 0.000 2.906 38 T HA 0.599 4.943 4.350 -0.009 0.000 0.295 38 T C -1.680 172.638 174.700 -0.637 0.000 1.061 38 T CA -0.705 60.921 62.100 -0.790 0.000 1.000 38 T CB 1.444 70.060 68.868 -0.420 0.000 1.103 38 T HN 0.079 nan 8.240 nan 0.000 0.486 39 L N 3.566 124.569 121.223 -0.367 0.000 2.342 39 L HA 0.795 5.130 4.340 -0.009 0.000 0.271 39 L C -1.881 174.920 176.870 -0.116 0.000 1.008 39 L CA -0.557 54.265 54.840 -0.030 0.000 0.818 39 L CB 1.349 43.367 42.059 -0.068 0.000 1.296 39 L HN 0.736 nan 8.230 nan 0.000 0.427 40 Y N 3.373 123.749 120.300 0.128 0.000 2.562 40 Y HA 0.570 5.114 4.550 -0.010 0.000 0.343 40 Y C -1.303 174.776 175.900 0.297 0.000 1.025 40 Y CA -0.514 57.680 58.100 0.156 0.000 1.082 40 Y CB 1.834 40.330 38.460 0.060 0.000 1.264 40 Y HN 0.538 nan 8.280 nan 0.000 0.478 41 Y N 2.181 122.620 120.300 0.230 0.000 2.332 41 Y HA 0.520 5.063 4.550 -0.011 0.000 0.325 41 Y C -1.219 174.694 175.900 0.022 0.000 1.054 41 Y CA -1.161 56.966 58.100 0.045 0.000 1.119 41 Y CB 0.858 39.367 38.460 0.082 0.000 1.168 41 Y HN 0.568 nan 8.280 nan 0.000 0.439 42 I N 7.638 127.937 120.570 -0.452 0.000 2.483 42 I HA 0.009 4.174 4.170 -0.009 0.000 0.291 42 I C 0.695 176.601 176.117 -0.351 0.000 1.112 42 I CA 0.138 61.259 61.300 -0.298 0.000 1.350 42 I CB 0.660 38.514 38.000 -0.244 0.000 1.419 42 I HN 0.630 nan 8.210 nan 0.000 0.523 43 V N 5.618 125.487 119.914 -0.074 0.000 2.488 43 V HA -0.039 4.076 4.120 -0.009 0.000 0.246 43 V C 0.863 176.951 176.094 -0.011 0.000 1.046 43 V CA 1.367 63.681 62.300 0.023 0.000 1.053 43 V CB -0.411 31.465 31.823 0.087 0.000 0.679 43 V HN 0.706 nan 8.190 nan 0.000 0.458 44 K N -1.551 118.840 120.400 -0.014 0.000 2.546 44 K HA 0.531 4.845 4.320 -0.009 0.000 0.264 44 K C -0.399 176.196 176.600 -0.008 0.000 0.937 44 K CA 0.244 56.525 56.287 -0.009 0.000 0.833 44 K CB 1.978 34.484 32.500 0.011 0.000 1.378 44 K HN 0.321 nan 8.250 nan 0.000 0.432 45 G N 0.811 109.602 108.800 -0.014 0.000 2.566 45 G HA2 -0.004 3.950 3.960 -0.009 0.000 0.599 45 G HA3 -0.004 3.950 3.960 -0.009 0.000 0.599 45 G C -1.344 173.542 174.900 -0.024 0.000 1.292 45 G CA -0.370 44.724 45.100 -0.009 0.000 0.922 45 G HN 1.040 nan 8.290 nan 0.000 0.514 46 S N -1.678 114.013 115.700 -0.015 0.000 2.569 46 S HA 0.964 5.428 4.470 -0.009 0.000 0.280 46 S C -0.240 174.367 174.600 0.012 0.000 1.111 46 S CA 0.259 58.454 58.200 -0.009 0.000 0.887 46 S CB 1.974 65.161 63.200 -0.021 0.000 1.095 46 S HN 2.439 nan 8.310 nan 0.000 0.476 47 V N -1.777 118.158 119.914 0.035 0.000 3.160 47 V HA 1.043 5.157 4.120 -0.009 0.000 0.310 47 V C -0.466 175.687 176.094 0.099 0.000 1.181 47 V CA -0.898 61.420 62.300 0.030 0.000 1.047 47 V CB 1.171 32.965 31.823 -0.048 0.000 1.068 47 V HN 1.647 nan 8.190 nan 0.000 0.441 48 A N 1.246 124.093 122.820 0.044 0.000 2.350 48 A HA 0.878 5.193 4.320 -0.009 0.000 0.324 48 A C -0.771 176.772 177.584 -0.069 0.000 1.118 48 A CA -0.721 51.299 52.037 -0.028 0.000 0.783 48 A CB 1.777 20.760 19.000 -0.028 0.000 1.236 48 A HN 1.454 nan 8.150 nan 0.000 0.457 49 V N 3.364 123.214 119.914 -0.108 0.000 2.347 49 V HA 0.470 4.584 4.120 -0.009 0.000 0.280 49 V C -0.354 175.712 176.094 -0.046 0.000 1.021 49 V CA -0.058 62.207 62.300 -0.058 0.000 0.847 49 V CB 0.582 32.371 31.823 -0.056 0.000 0.990 49 V HN 0.735 nan 8.190 nan 0.000 0.444 50 L N 6.247 127.495 121.223 0.042 0.000 2.341 50 L HA 0.770 5.104 4.340 -0.009 0.000 0.267 50 L C -0.366 176.641 176.870 0.229 0.000 1.009 50 L CA -0.653 54.232 54.840 0.075 0.000 0.819 50 L CB 2.102 44.180 42.059 0.032 0.000 1.323 50 L HN 0.645 nan 8.230 nan 0.000 0.425 51 I N -1.601 119.074 120.570 0.176 0.000 3.042 51 I HA 0.724 4.889 4.170 -0.009 0.000 0.310 51 I C -1.315 174.902 176.117 0.166 0.000 1.117 51 I CA -0.882 60.577 61.300 0.265 0.000 1.003 51 I CB 2.468 40.548 38.000 0.133 0.000 1.228 51 I HN 0.507 nan 8.210 nan 0.000 0.443 52 K N 1.356 121.883 120.400 0.213 0.000 2.508 52 K HA 0.403 4.718 4.320 -0.009 0.000 0.260 52 K C -1.630 175.015 176.600 0.075 0.000 0.949 52 K CA -0.878 55.447 56.287 0.065 0.000 0.834 52 K CB 1.995 34.457 32.500 -0.063 0.000 1.365 52 K HN 0.780 nan 8.250 nan 0.000 0.437 53 D N 0.027 120.442 120.400 0.024 0.000 2.451 53 D HA 0.036 4.670 4.640 -0.009 0.000 0.259 53 D C 0.421 176.738 176.300 0.027 0.000 1.201 53 D CA -0.359 53.657 54.000 0.026 0.000 1.028 53 D CB 0.480 41.284 40.800 0.007 0.000 1.095 53 D HN 0.550 nan 8.370 nan 0.000 0.539 54 E N -0.945 119.270 120.200 0.024 0.000 2.331 54 E HA -0.171 4.173 4.350 -0.009 0.000 0.199 54 E C 0.350 176.955 176.600 0.010 0.000 1.008 54 E CA 1.009 57.424 56.400 0.024 0.000 0.843 54 E CB -0.132 29.579 29.700 0.018 0.000 0.761 54 E HN 0.652 nan 8.360 nan 0.000 0.507 55 E N -0.847 119.352 120.200 -0.003 0.000 2.869 55 E HA 0.307 4.651 4.350 -0.009 0.000 0.207 55 E C 0.768 177.349 176.600 -0.032 0.000 0.986 55 E CA 0.138 56.530 56.400 -0.014 0.000 1.131 55 E CB 0.750 30.443 29.700 -0.012 0.000 1.098 55 E HN 0.138 nan 8.360 nan 0.000 0.459 56 G N 1.793 110.565 108.800 -0.046 0.000 2.179 56 G HA2 -0.327 3.627 3.960 -0.009 0.000 0.260 56 G HA3 -0.327 3.627 3.960 -0.009 0.000 0.260 56 G C 0.187 175.035 174.900 -0.086 0.000 0.977 56 G CA 0.086 45.136 45.100 -0.083 0.000 0.641 56 G HN 0.241 nan 8.290 nan 0.000 0.533 57 K N 1.391 121.757 120.400 -0.057 0.000 2.416 57 K HA 0.296 4.610 4.320 -0.009 0.000 0.283 57 K C 0.207 176.770 176.600 -0.063 0.000 1.037 57 K CA 0.293 56.549 56.287 -0.052 0.000 0.995 57 K CB 0.629 33.109 32.500 -0.033 0.000 0.938 57 K HN 0.528 nan 8.250 nan 0.000 0.475 58 E N 2.770 122.926 120.200 -0.073 0.000 2.191 58 E HA 0.311 4.655 4.350 -0.009 0.000 0.278 58 E C -0.634 175.933 176.600 -0.055 0.000 0.972 58 E CA -0.558 55.794 56.400 -0.080 0.000 0.804 58 E CB 1.893 31.525 29.700 -0.113 0.000 1.110 58 E HN 0.373 nan 8.360 nan 0.000 0.394 59 M N 3.529 123.104 119.600 -0.042 0.000 2.393 59 M HA 0.421 4.895 4.480 -0.009 0.000 0.316 59 M C -1.582 174.681 176.300 -0.062 0.000 1.087 59 M CA -0.540 54.733 55.300 -0.045 0.000 0.937 59 M CB 1.169 33.751 32.600 -0.030 0.000 1.668 59 M HN 0.505 nan 8.290 nan 0.000 0.438 60 I N 5.904 126.414 120.570 -0.101 0.000 2.337 60 I HA 0.084 4.249 4.170 -0.009 0.000 0.291 60 I C 0.582 176.604 176.117 -0.159 0.000 1.046 60 I CA -0.153 61.043 61.300 -0.174 0.000 1.324 60 I CB 1.124 38.947 38.000 -0.295 0.000 1.409 60 I HN 0.879 nan 8.210 nan 0.000 0.494 61 L N 4.254 125.397 121.223 -0.133 0.000 2.162 61 L HA 0.070 4.404 4.340 -0.009 0.000 0.205 61 L C 0.943 177.740 176.870 -0.122 0.000 1.086 61 L CA 0.856 55.638 54.840 -0.095 0.000 0.778 61 L CB 0.100 42.127 42.059 -0.055 0.000 0.928 61 L HN 0.687 nan 8.230 nan 0.000 0.446 62 S N -2.621 112.966 115.700 -0.189 0.000 2.615 62 S HA 0.412 4.876 4.470 -0.009 0.000 0.268 62 S C -1.949 172.490 174.600 -0.268 0.000 1.146 62 S CA -0.630 57.463 58.200 -0.177 0.000 0.818 62 S CB 0.880 64.046 63.200 -0.057 0.000 1.111 62 S HN -0.035 nan 8.310 nan 0.000 0.465 63 Y N 1.449 121.743 120.300 -0.011 0.000 2.335 63 Y HA 0.663 5.211 4.550 -0.004 0.000 0.338 63 Y C -0.036 175.851 175.900 -0.021 0.000 0.977 63 Y CA -0.614 57.475 58.100 -0.018 0.000 1.114 63 Y CB 1.445 39.895 38.460 -0.017 0.000 1.182 63 Y HN 0.554 nan 8.280 nan 0.000 0.463 64 L N 3.939 125.239 121.223 0.128 0.000 2.333 64 L HA 0.596 4.930 4.340 -0.009 0.000 0.269 64 L C -0.357 176.527 176.870 0.022 0.000 1.010 64 L CA -0.754 54.115 54.840 0.049 0.000 0.818 64 L CB 1.789 43.852 42.059 0.007 0.000 1.306 64 L HN 0.682 nan 8.230 nan 0.000 0.430 65 N N -0.063 118.624 118.700 -0.022 0.000 3.343 65 N HA 0.162 4.896 4.740 -0.009 0.000 0.330 65 N C -1.295 174.147 175.510 -0.114 0.000 1.560 65 N CA -0.752 52.268 53.050 -0.050 0.000 0.752 65 N CB 1.170 39.636 38.487 -0.035 0.000 1.863 65 N HN 0.513 nan 8.380 nan 0.000 0.636 66 Q N 0.226 119.961 119.800 -0.108 0.000 2.247 66 Q HA 0.251 4.586 4.340 -0.009 0.000 0.288 66 Q C 0.609 176.492 176.000 -0.196 0.000 1.079 66 Q CA 1.263 56.974 55.803 -0.154 0.000 0.932 66 Q CB -0.329 28.361 28.738 -0.081 0.000 1.133 66 Q HN 0.840 nan 8.270 nan 0.000 0.377 67 G N 3.739 112.293 108.800 -0.410 0.000 2.278 67 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.210 67 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.210 67 G C -0.404 174.204 174.900 -0.487 0.000 1.000 67 G CA -0.050 44.820 45.100 -0.383 0.000 0.635 67 G HN 0.678 nan 8.290 nan 0.000 0.495 68 D N 0.678 120.839 120.400 -0.398 0.000 2.302 68 D HA 0.547 5.182 4.640 -0.009 0.000 0.248 68 D C 0.182 176.311 176.300 -0.284 0.000 1.094 68 D CA 0.036 53.904 54.000 -0.220 0.000 0.897 68 D CB 0.768 41.518 40.800 -0.084 0.000 1.200 68 D HN 0.067 nan 8.370 nan 0.000 0.429 69 F N 1.129 121.087 119.950 0.013 0.000 2.370 69 F HA 0.402 4.921 4.527 -0.013 0.000 0.324 69 F C 0.878 176.707 175.800 0.048 0.000 1.116 69 F CA -0.318 57.738 58.000 0.094 0.000 1.123 69 F CB 0.724 39.784 39.000 0.100 0.000 1.238 69 F HN 0.064 nan 8.300 nan 0.000 0.536 70 I N -0.181 120.570 120.570 0.301 0.000 2.969 70 I HA 0.518 4.682 4.170 -0.009 0.000 0.307 70 I C 0.547 176.796 176.117 0.220 0.000 1.149 70 I CA -1.300 60.096 61.300 0.160 0.000 1.008 70 I CB 1.818 39.827 38.000 0.014 0.000 1.232 70 I HN 0.658 nan 8.210 nan 0.000 0.435 71 G N 2.669 111.546 108.800 0.128 0.000 2.305 71 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.287 71 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.287 71 G C 0.751 175.796 174.900 0.243 0.000 1.036 71 G CA 0.765 45.974 45.100 0.183 0.000 0.887 71 G HN 0.915 nan 8.290 nan 0.000 0.505 72 E N -0.245 120.043 120.200 0.147 0.000 2.385 72 E HA 0.038 4.383 4.350 -0.009 0.000 0.194 72 E C 2.397 179.017 176.600 0.033 0.000 1.013 72 E CA 0.406 56.835 56.400 0.048 0.000 0.866 72 E CB -0.430 29.264 29.700 -0.011 0.000 0.832 72 E HN 0.576 nan 8.360 nan 0.000 0.500 73 L N 0.672 121.951 121.223 0.094 0.000 2.353 73 L HA 0.021 4.355 4.340 -0.009 0.000 0.220 73 L C 2.188 179.100 176.870 0.069 0.000 1.133 73 L CA 1.246 56.146 54.840 0.099 0.000 0.798 73 L CB -0.419 41.682 42.059 0.069 0.000 0.922 73 L HN 0.236 nan 8.230 nan 0.000 0.445 74 G N -0.617 108.206 108.800 0.037 0.000 3.088 74 G HA2 -0.016 3.938 3.960 -0.009 0.000 0.217 74 G HA3 -0.016 3.938 3.960 -0.009 0.000 0.217 74 G C 1.402 176.006 174.900 -0.494 0.000 1.159 74 G CA -0.261 44.838 45.100 -0.002 0.000 0.760 74 G HN 0.167 nan 8.290 nan 0.000 0.550 75 L N -0.045 120.559 121.223 -1.032 0.000 2.079 75 L HA 0.093 4.427 4.340 -0.009 0.000 0.210 75 L C 1.740 177.970 176.870 -1.066 0.000 1.081 75 L CA 1.771 55.619 54.840 -1.654 0.000 0.752 75 L CB -0.373 40.775 42.059 -1.519 0.000 0.896 75 L HN 0.221 nan 8.230 nan 0.000 0.433 76 F N -0.735 119.043 119.950 -0.287 0.000 2.727 76 F HA 0.339 4.861 4.527 -0.009 0.000 0.302 76 F C 0.499 176.238 175.800 -0.102 0.000 1.097 76 F CA -0.415 57.494 58.000 -0.151 0.000 1.330 76 F CB -0.111 38.827 39.000 -0.103 0.000 1.084 76 F HN 0.040 nan 8.300 nan 0.000 0.578 77 E N 0.416 120.627 120.200 0.017 0.000 2.287 77 E HA 0.217 4.561 4.350 -0.009 0.000 0.274 77 E C -0.709 175.900 176.600 0.016 0.000 0.896 77 E CA -0.532 55.886 56.400 0.029 0.000 0.788 77 E CB 2.032 31.761 29.700 0.049 0.000 1.244 77 E HN 0.191 nan 8.360 nan 0.000 0.408 78 E N 0.267 120.486 120.200 0.030 0.000 2.371 78 E HA 0.317 4.661 4.350 -0.009 0.000 0.257 78 E C 0.770 177.400 176.600 0.050 0.000 1.134 78 E CA 0.325 56.757 56.400 0.054 0.000 0.919 78 E CB 0.712 30.442 29.700 0.051 0.000 1.025 78 E HN 0.794 nan 8.360 nan 0.000 0.438 79 G N 1.251 110.085 108.800 0.058 0.000 2.143 79 G HA2 -0.307 3.647 3.960 -0.009 0.000 0.248 79 G HA3 -0.307 3.647 3.960 -0.009 0.000 0.248 79 G C 0.005 174.929 174.900 0.040 0.000 0.991 79 G CA 0.178 45.304 45.100 0.043 0.000 0.689 79 G HN 0.421 nan 8.290 nan 0.000 0.522 80 Q N -0.018 119.816 119.800 0.056 0.000 2.226 80 Q HA 0.549 4.884 4.340 -0.009 0.000 0.256 80 Q C 0.124 176.152 176.000 0.046 0.000 0.962 80 Q CA -0.558 55.272 55.803 0.047 0.000 0.887 80 Q CB 1.236 30.005 28.738 0.052 0.000 1.282 80 Q HN 0.645 nan 8.270 nan 0.000 0.449 81 E N 1.229 121.439 120.200 0.017 0.000 2.232 81 E HA 0.379 4.723 4.350 -0.009 0.000 0.265 81 E C -0.661 175.927 176.600 -0.021 0.000 1.001 81 E CA -1.072 55.324 56.400 -0.006 0.000 0.870 81 E CB 0.990 30.668 29.700 -0.036 0.000 1.175 81 E HN 0.162 nan 8.360 nan 0.000 0.407 82 R N 1.029 121.497 120.500 -0.054 0.000 2.537 82 R HA 0.018 4.352 4.340 -0.009 0.000 0.280 82 R C 0.822 177.038 176.300 -0.140 0.000 1.058 82 R CA 0.091 56.139 56.100 -0.086 0.000 1.057 82 R CB 0.332 30.551 30.300 -0.134 0.000 0.973 82 R HN 0.733 nan 8.270 nan 0.000 0.438 83 S N 0.240 115.876 115.700 -0.106 0.000 2.593 83 S HA 0.287 4.752 4.470 -0.009 0.000 0.217 83 S C 0.637 175.152 174.600 -0.142 0.000 0.966 83 S CA 0.199 58.335 58.200 -0.107 0.000 0.914 83 S CB 0.334 63.504 63.200 -0.050 0.000 0.776 83 S HN 0.731 nan 8.310 nan 0.000 0.523 84 A N -0.139 122.564 122.820 -0.196 0.000 2.564 84 A HA 0.565 4.879 4.320 -0.009 0.000 0.291 84 A C -1.777 175.671 177.584 -0.226 0.000 1.102 84 A CA -0.932 51.009 52.037 -0.161 0.000 0.660 84 A CB 0.171 19.156 19.000 -0.026 0.000 1.283 84 A HN 0.374 nan 8.150 nan 0.000 0.430 85 W N 0.813 122.068 121.300 -0.074 0.000 2.417 85 W HA 0.564 5.216 4.660 -0.012 0.000 0.317 85 W C -1.016 175.412 176.519 -0.150 0.000 1.121 85 W CA -0.320 56.955 57.345 -0.116 0.000 1.208 85 W CB 1.903 31.310 29.460 -0.088 0.000 1.253 85 W HN 0.481 nan 8.180 nan 0.000 0.533 86 V N 4.230 124.139 119.914 -0.007 0.000 2.444 86 V HA 0.426 4.540 4.120 -0.009 0.000 0.294 86 V C -0.042 175.980 176.094 -0.120 0.000 1.022 86 V CA -0.973 61.270 62.300 -0.095 0.000 0.850 86 V CB 1.661 33.362 31.823 -0.203 0.000 0.992 86 V HN 0.469 nan 8.190 nan 0.000 0.426 87 R N 3.895 124.349 120.500 -0.077 0.000 2.480 87 R HA 0.758 5.092 4.340 -0.009 0.000 0.306 87 R C -0.125 176.145 176.300 -0.051 0.000 0.958 87 R CA -0.502 55.556 56.100 -0.071 0.000 0.861 87 R CB 1.692 31.967 30.300 -0.041 0.000 1.171 87 R HN 0.810 nan 8.270 nan 0.000 0.445 88 A N 4.263 127.050 122.820 -0.056 0.000 2.522 88 A HA 0.121 4.435 4.320 -0.009 0.000 0.256 88 A C 0.388 177.979 177.584 0.013 0.000 1.086 88 A CA 0.024 52.050 52.037 -0.019 0.000 0.763 88 A CB 0.349 19.355 19.000 0.011 0.000 1.024 88 A HN 0.972 nan 8.150 nan 0.000 0.502 89 K N 0.928 121.343 120.400 0.026 0.000 2.137 89 K HA 0.017 4.331 4.320 -0.009 0.000 0.202 89 K C 0.871 177.480 176.600 0.016 0.000 1.052 89 K CA 1.505 57.811 56.287 0.032 0.000 0.961 89 K CB 0.031 32.557 32.500 0.043 0.000 0.741 89 K HN 0.884 nan 8.250 nan 0.000 0.452 90 T N -2.397 112.165 114.554 0.014 0.000 2.887 90 T HA 0.632 4.976 4.350 -0.009 0.000 0.292 90 T C -0.503 174.215 174.700 0.030 0.000 1.087 90 T CA -1.080 61.029 62.100 0.014 0.000 1.009 90 T CB 1.785 70.654 68.868 0.001 0.000 1.203 90 T HN 0.070 nan 8.240 nan 0.000 0.518 91 A N 0.254 123.094 122.820 0.034 0.000 2.540 91 A HA 0.491 4.805 4.320 -0.009 0.000 0.239 91 A C 0.375 177.996 177.584 0.062 0.000 1.061 91 A CA -0.423 51.646 52.037 0.053 0.000 0.758 91 A CB -1.066 17.958 19.000 0.040 0.000 0.991 91 A HN 0.992 nan 8.150 nan 0.000 0.502 92 C N 1.375 120.739 119.300 0.106 0.000 2.634 92 C HA 0.658 5.112 4.460 -0.009 0.000 0.313 92 C C 0.186 175.267 174.990 0.152 0.000 1.198 92 C CA -0.535 58.552 59.018 0.115 0.000 1.605 92 C CB 1.350 29.160 27.740 0.116 0.000 2.196 92 C HN 0.931 nan 8.230 nan 0.000 0.486 93 E N 1.485 121.751 120.200 0.109 0.000 2.145 93 E HA 0.624 4.968 4.350 -0.009 0.000 0.262 93 E C -1.474 175.199 176.600 0.121 0.000 0.883 93 E CA -0.125 56.338 56.400 0.105 0.000 0.748 93 E CB 1.052 30.785 29.700 0.055 0.000 1.140 93 E HN 0.534 nan 8.360 nan 0.000 0.417 94 V N 2.732 122.763 119.914 0.195 0.000 2.604 94 V HA 0.656 4.771 4.120 -0.009 0.000 0.305 94 V C -0.127 176.047 176.094 0.134 0.000 1.043 94 V CA -0.846 61.580 62.300 0.209 0.000 0.888 94 V CB 1.657 33.689 31.823 0.349 0.000 0.995 94 V HN 0.787 nan 8.190 nan 0.000 0.429 95 A N 3.887 126.769 122.820 0.103 0.000 2.301 95 A HA 0.808 5.123 4.320 -0.009 0.000 0.312 95 A C -0.289 177.216 177.584 -0.131 0.000 1.182 95 A CA -0.450 51.545 52.037 -0.069 0.000 0.826 95 A CB 0.520 19.487 19.000 -0.056 0.000 1.134 95 A HN 0.884 nan 8.150 nan 0.000 0.501 96 E N 0.720 120.651 120.200 -0.448 0.000 2.266 96 E HA 0.691 5.035 4.350 -0.009 0.000 0.268 96 E C -1.292 174.961 176.600 -0.579 0.000 0.879 96 E CA -0.411 55.626 56.400 -0.604 0.000 0.762 96 E CB 2.745 32.034 29.700 -0.686 0.000 1.199 96 E HN 0.628 nan 8.360 nan 0.000 0.422 97 I N 1.136 121.529 120.570 -0.295 0.000 2.775 97 I HA 0.263 4.427 4.170 -0.009 0.000 0.295 97 I C -0.778 175.309 176.117 -0.050 0.000 1.287 97 I CA -0.573 60.683 61.300 -0.073 0.000 1.029 97 I CB 1.849 39.865 38.000 0.027 0.000 1.282 97 I HN 0.715 nan 8.210 nan 0.000 0.426 98 S N 5.255 120.965 115.700 0.016 0.000 2.579 98 S HA 0.128 4.593 4.470 -0.009 0.000 0.275 98 S C 0.797 175.447 174.600 0.083 0.000 1.345 98 S CA -0.120 58.065 58.200 -0.026 0.000 1.031 98 S CB 0.579 63.789 63.200 0.017 0.000 0.892 98 S HN 0.605 nan 8.310 nan 0.000 0.529 99 Y N 1.463 121.764 120.300 0.002 0.000 2.207 99 Y HA -0.075 4.470 4.550 -0.009 0.000 0.287 99 Y C 2.443 178.370 175.900 0.046 0.000 1.156 99 Y CA 1.246 59.346 58.100 0.000 0.000 1.182 99 Y CB -0.793 37.638 38.460 -0.048 0.000 0.979 99 Y HN 0.796 nan 8.280 nan 0.000 0.521 100 K N 0.693 121.208 120.400 0.192 0.000 2.032 100 K HA -0.225 4.089 4.320 -0.009 0.000 0.209 100 K C 1.965 178.623 176.600 0.097 0.000 1.048 100 K CA 1.843 58.198 56.287 0.114 0.000 0.927 100 K CB -0.077 32.469 32.500 0.076 0.000 0.712 100 K HN 0.270 nan 8.250 nan 0.000 0.441 101 K N -0.372 120.092 120.400 0.105 0.000 2.057 101 K HA -0.141 4.174 4.320 -0.009 0.000 0.206 101 K C 2.056 178.704 176.600 0.080 0.000 1.050 101 K CA 1.319 57.650 56.287 0.074 0.000 0.935 101 K CB -0.288 32.257 32.500 0.076 0.000 0.715 101 K HN 0.109 nan 8.250 nan 0.000 0.439 102 F N 2.520 122.475 119.950 0.008 0.000 2.161 102 F HA -0.189 4.333 4.527 -0.009 0.000 0.300 102 F C 2.125 177.903 175.800 -0.037 0.000 1.089 102 F CA 1.445 59.443 58.000 -0.003 0.000 1.282 102 F CB 0.040 39.058 39.000 0.030 0.000 1.010 102 F HN -0.093 nan 8.300 nan 0.000 0.485 103 R N -0.192 120.328 120.500 0.034 0.000 2.096 103 R HA -0.167 4.167 4.340 -0.009 0.000 0.235 103 R C 2.150 178.396 176.300 -0.090 0.000 1.127 103 R CA 1.698 57.763 56.100 -0.058 0.000 0.968 103 R CB -0.542 29.758 30.300 0.001 0.000 0.861 103 R HN 0.467 nan 8.270 nan 0.000 0.440 104 Q N 0.451 120.216 119.800 -0.059 0.000 2.119 104 Q HA -0.066 4.269 4.340 -0.009 0.000 0.201 104 Q C 2.229 178.186 176.000 -0.070 0.000 0.972 104 Q CA 1.043 56.817 55.803 -0.049 0.000 0.847 104 Q CB -0.046 28.675 28.738 -0.028 0.000 0.903 104 Q HN 0.340 nan 8.270 nan 0.000 0.433 105 L N 0.351 121.484 121.223 -0.150 0.000 2.141 105 L HA -0.173 4.162 4.340 -0.009 0.000 0.209 105 L C 2.200 179.046 176.870 -0.040 0.000 1.094 105 L CA 0.450 55.227 54.840 -0.105 0.000 0.763 105 L CB -0.563 41.266 42.059 -0.384 0.000 0.908 105 L HN 0.272 nan 8.230 nan 0.000 0.437 106 I N -0.043 120.375 120.570 -0.253 0.000 2.163 106 I HA -0.274 3.891 4.170 -0.009 0.000 0.243 106 I C 2.728 178.803 176.117 -0.069 0.000 1.085 106 I CA 1.499 62.676 61.300 -0.206 0.000 1.347 106 I CB -1.243 36.621 38.000 -0.226 0.000 1.044 106 I HN 0.392 nan 8.210 nan 0.000 0.408 107 Q N 0.460 120.230 119.800 -0.050 0.000 2.135 107 Q HA -0.118 4.216 4.340 -0.009 0.000 0.204 107 Q C 2.539 178.530 176.000 -0.016 0.000 0.981 107 Q CA 1.190 56.978 55.803 -0.025 0.000 0.856 107 Q CB -0.754 27.974 28.738 -0.017 0.000 0.902 107 Q HN 0.424 nan 8.270 nan 0.000 0.425 108 V N 0.951 120.875 119.914 0.017 0.000 2.295 108 V HA -0.157 3.957 4.120 -0.009 0.000 0.246 108 V C 1.132 177.169 176.094 -0.096 0.000 1.049 108 V CA 1.535 63.837 62.300 0.003 0.000 1.024 108 V CB -0.359 31.543 31.823 0.132 0.000 0.648 108 V HN 0.430 nan 8.190 nan 0.000 0.447 109 N N -0.646 118.017 118.700 -0.063 0.000 2.664 109 N HA 0.218 4.953 4.740 -0.009 0.000 0.268 109 N C -2.570 172.928 175.510 -0.022 0.000 1.222 109 N CA -1.071 51.894 53.050 -0.142 0.000 0.805 109 N CB 2.123 40.334 38.487 -0.459 0.000 1.399 109 N HN -0.042 nan 8.380 nan 0.000 0.547 110 P HA -0.147 nan 4.420 nan 0.000 0.223 110 P C 0.751 178.049 177.300 -0.003 0.000 1.144 110 P CA 0.676 63.761 63.100 -0.025 0.000 0.783 110 P CB 0.241 31.927 31.700 -0.024 0.000 0.771 111 D N -0.561 119.844 120.400 0.008 0.000 2.149 111 D HA -0.181 4.453 4.640 -0.009 0.000 0.198 111 D C 1.721 178.065 176.300 0.073 0.000 0.990 111 D CA 1.008 55.030 54.000 0.037 0.000 0.839 111 D CB -0.189 40.630 40.800 0.031 0.000 0.948 111 D HN 0.047 nan 8.370 nan 0.000 0.460 112 I N 0.803 121.431 120.570 0.096 0.000 2.286 112 I HA -0.219 3.945 4.170 -0.009 0.000 0.248 112 I C 2.128 178.261 176.117 0.027 0.000 1.115 112 I CA 0.742 62.091 61.300 0.080 0.000 1.392 112 I CB -0.264 37.762 38.000 0.044 0.000 1.065 112 I HN 0.035 nan 8.210 nan 0.000 0.418 113 L N -0.567 120.645 121.223 -0.018 0.000 2.240 113 L HA -0.037 4.298 4.340 -0.009 0.000 0.211 113 L C 2.142 179.042 176.870 0.051 0.000 1.106 113 L CA 1.575 56.437 54.840 0.036 0.000 0.793 113 L CB -0.536 41.538 42.059 0.024 0.000 0.927 113 L HN 0.131 nan 8.230 nan 0.000 0.446 114 M N -0.612 119.015 119.600 0.044 0.000 2.175 114 M HA -0.132 4.342 4.480 -0.009 0.000 0.264 114 M C 2.376 178.720 176.300 0.073 0.000 1.063 114 M CA 1.505 56.834 55.300 0.048 0.000 1.119 114 M CB -0.943 31.682 32.600 0.041 0.000 1.377 114 M HN 0.298 nan 8.290 nan 0.000 0.415 115 R N -0.303 120.260 120.500 0.105 0.000 2.066 115 R HA -0.133 4.201 4.340 -0.009 0.000 0.232 115 R C 2.174 178.590 176.300 0.194 0.000 1.131 115 R CA 1.054 57.260 56.100 0.177 0.000 0.955 115 R CB -0.735 29.722 30.300 0.261 0.000 0.851 115 R HN 0.204 nan 8.270 nan 0.000 0.432 116 L N 0.951 122.204 121.223 0.049 0.000 2.046 116 L HA -0.136 4.199 4.340 -0.009 0.000 0.208 116 L C 1.956 178.835 176.870 0.015 0.000 1.077 116 L CA 1.853 56.599 54.840 -0.155 0.000 0.747 116 L CB -0.455 41.292 42.059 -0.521 0.000 0.896 116 L HN 0.001 nan 8.230 nan 0.000 0.432 117 S N -0.119 115.604 115.700 0.039 0.000 2.383 117 S HA -0.104 4.360 4.470 -0.009 0.000 0.227 117 S C 2.115 176.740 174.600 0.043 0.000 1.026 117 S CA 0.965 59.188 58.200 0.037 0.000 0.981 117 S CB -0.632 62.581 63.200 0.022 0.000 0.818 117 S HN 0.672 nan 8.310 nan 0.000 0.472 118 A N 1.509 124.368 122.820 0.064 0.000 1.908 118 A HA -0.210 4.104 4.320 -0.009 0.000 0.218 118 A C 2.129 179.758 177.584 0.075 0.000 1.181 118 A CA 1.538 53.614 52.037 0.065 0.000 0.627 118 A CB -0.643 18.405 19.000 0.080 0.000 0.818 118 A HN 0.530 nan 8.150 nan 0.000 0.445 119 Q N -1.179 118.686 119.800 0.109 0.000 2.079 119 Q HA -0.102 4.233 4.340 -0.009 0.000 0.200 119 Q C 2.237 178.285 176.000 0.081 0.000 0.974 119 Q CA 1.594 57.467 55.803 0.116 0.000 0.840 119 Q CB -0.237 28.616 28.738 0.193 0.000 0.898 119 Q HN 0.708 nan 8.270 nan 0.000 0.430 120 M N -0.244 119.396 119.600 0.067 0.000 2.159 120 M HA -0.184 4.291 4.480 -0.009 0.000 0.263 120 M C 2.317 178.630 176.300 0.021 0.000 1.063 120 M CA 1.405 56.728 55.300 0.040 0.000 1.110 120 M CB -0.295 32.319 32.600 0.022 0.000 1.374 120 M HN 0.258 nan 8.290 nan 0.000 0.411 121 A N 0.257 123.088 122.820 0.019 0.000 1.877 121 A HA -0.213 4.102 4.320 -0.009 0.000 0.216 121 A C 2.066 179.661 177.584 0.019 0.000 1.186 121 A CA 1.969 54.013 52.037 0.011 0.000 0.620 121 A CB -0.603 18.404 19.000 0.011 0.000 0.822 121 A HN 0.373 nan 8.150 nan 0.000 0.443 122 R N 0.205 120.724 120.500 0.031 0.000 2.083 122 R HA -0.096 4.239 4.340 -0.009 0.000 0.237 122 R C 2.221 178.538 176.300 0.028 0.000 1.137 122 R CA 2.050 58.170 56.100 0.033 0.000 0.951 122 R CB -0.556 29.770 30.300 0.043 0.000 0.851 122 R HN 0.569 nan 8.270 nan 0.000 0.434 123 R N -0.233 120.286 120.500 0.031 0.000 2.105 123 R HA -0.127 4.207 4.340 -0.009 0.000 0.239 123 R C 2.162 178.470 176.300 0.013 0.000 1.135 123 R CA 1.396 57.510 56.100 0.024 0.000 0.967 123 R CB -0.603 29.714 30.300 0.029 0.000 0.861 123 R HN 0.187 nan 8.270 nan 0.000 0.442 124 L N 1.372 122.601 121.223 0.009 0.000 2.093 124 L HA -0.149 4.185 4.340 -0.009 0.000 0.208 124 L C 2.045 178.918 176.870 0.004 0.000 1.085 124 L CA 1.711 56.551 54.840 0.001 0.000 0.755 124 L CB -0.309 41.747 42.059 -0.005 0.000 0.904 124 L HN 0.126 nan 8.230 nan 0.000 0.435 125 Q N -1.436 118.370 119.800 0.010 0.000 2.050 125 Q HA -0.167 4.167 4.340 -0.009 0.000 0.202 125 Q C 2.161 178.169 176.000 0.014 0.000 0.980 125 Q CA 1.846 57.657 55.803 0.013 0.000 0.840 125 Q CB -0.290 28.458 28.738 0.017 0.000 0.898 125 Q HN 0.423 nan 8.270 nan 0.000 0.424 126 V N 0.593 120.516 119.914 0.015 0.000 2.307 126 V HA -0.235 3.880 4.120 -0.009 0.000 0.245 126 V C 2.161 178.258 176.094 0.005 0.000 1.045 126 V CA 2.174 64.483 62.300 0.014 0.000 1.024 126 V CB -0.791 31.043 31.823 0.018 0.000 0.651 126 V HN 0.427 nan 8.190 nan 0.000 0.449 127 T N -0.543 114.010 114.554 -0.000 0.000 2.867 127 T HA -0.148 4.197 4.350 -0.009 0.000 0.268 127 T C 2.128 176.820 174.700 -0.014 0.000 1.057 127 T CA 1.616 63.709 62.100 -0.011 0.000 1.136 127 T CB -0.214 68.647 68.868 -0.012 0.000 0.874 127 T HN 0.447 nan 8.240 nan 0.000 0.466 128 S N 1.039 116.735 115.700 -0.007 0.000 2.382 128 S HA -0.125 4.340 4.470 -0.009 0.000 0.228 128 S C 2.085 176.683 174.600 -0.003 0.000 1.027 128 S CA 1.202 59.398 58.200 -0.007 0.000 0.991 128 S CB -0.231 62.971 63.200 0.004 0.000 0.823 128 S HN 0.679 nan 8.310 nan 0.000 0.469 129 E N 1.186 121.391 120.200 0.009 0.000 2.150 129 E HA -0.123 4.221 4.350 -0.009 0.000 0.193 129 E C 2.021 178.622 176.600 0.002 0.000 0.985 129 E CA 0.934 57.346 56.400 0.020 0.000 0.814 129 E CB -0.011 29.705 29.700 0.027 0.000 0.752 129 E HN 0.339 nan 8.360 nan 0.000 0.466 130 K N -0.026 120.366 120.400 -0.012 0.000 2.057 130 K HA -0.104 4.210 4.320 -0.009 0.000 0.206 130 K C 2.007 178.572 176.600 -0.058 0.000 1.050 130 K CA 1.215 57.486 56.287 -0.027 0.000 0.935 130 K CB 0.083 32.567 32.500 -0.027 0.000 0.715 130 K HN 0.052 nan 8.250 nan 0.000 0.439 131 V N 0.561 120.433 119.914 -0.070 0.000 2.343 131 V HA -0.204 3.911 4.120 -0.009 0.000 0.247 131 V C 2.338 178.305 176.094 -0.211 0.000 1.051 131 V CA 2.152 64.380 62.300 -0.120 0.000 1.036 131 V CB -0.860 30.901 31.823 -0.103 0.000 0.654 131 V HN 0.564 nan 8.190 nan 0.000 0.451 132 G N 0.418 109.122 108.800 -0.160 0.000 2.459 132 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.217 132 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.217 132 G C 1.416 176.214 174.900 -0.170 0.000 1.183 132 G CA 1.038 46.016 45.100 -0.204 0.000 0.776 132 G HN 0.535 nan 8.290 nan 0.000 0.552 133 N N 0.647 119.323 118.700 -0.041 0.000 2.104 133 N HA -0.054 4.680 4.740 -0.009 0.000 0.190 133 N C 2.288 177.768 175.510 -0.051 0.000 1.024 133 N CA 0.810 53.859 53.050 -0.000 0.000 0.853 133 N CB -0.465 38.028 38.487 0.009 0.000 1.008 133 N HN 0.304 nan 8.380 nan 0.000 0.424 134 L N 0.465 121.629 121.223 -0.099 0.000 2.141 134 L HA -0.057 4.278 4.340 -0.009 0.000 0.209 134 L C 2.287 179.069 176.870 -0.146 0.000 1.094 134 L CA 0.989 55.770 54.840 -0.098 0.000 0.763 134 L CB -0.309 41.695 42.059 -0.091 0.000 0.908 134 L HN 0.136 nan 8.230 nan 0.000 0.437 135 A N -0.897 121.739 122.820 -0.307 0.000 1.975 135 A HA -0.027 4.287 4.320 -0.009 0.000 0.215 135 A C 1.633 179.063 177.584 -0.258 0.000 1.170 135 A CA 0.918 52.714 52.037 -0.402 0.000 0.656 135 A CB -0.231 18.336 19.000 -0.721 0.000 0.821 135 A HN 0.356 nan 8.150 nan 0.000 0.449 136 F N -0.856 119.095 119.950 0.001 0.000 2.720 136 F HA 0.436 4.961 4.527 -0.004 0.000 0.301 136 F C 0.274 176.075 175.800 0.001 0.000 1.103 136 F CA -0.561 57.440 58.000 0.001 0.000 1.291 136 F CB -0.110 38.891 39.000 0.001 0.000 1.086 136 F HN -0.089 nan 8.300 nan 0.000 0.592 137 L N 0.787 122.099 121.223 0.149 0.000 2.346 137 L HA 0.407 4.742 4.340 -0.009 0.000 0.274 137 L C -0.390 176.511 176.870 0.051 0.000 1.007 137 L CA -1.315 53.581 54.840 0.093 0.000 0.818 137 L CB 1.347 43.453 42.059 0.078 0.000 1.284 137 L HN -0.051 nan 8.230 nan 0.000 0.424 138 D N 0.698 121.123 120.400 0.042 0.000 2.384 138 D HA 0.015 4.650 4.640 -0.009 0.000 0.244 138 D C 0.932 177.243 176.300 0.019 0.000 1.251 138 D CA -0.542 53.474 54.000 0.027 0.000 0.961 138 D CB 0.838 41.652 40.800 0.023 0.000 1.116 138 D HN 0.182 nan 8.370 nan 0.000 0.484 139 V N 0.156 120.076 119.914 0.011 0.000 2.469 139 V HA -0.255 3.859 4.120 -0.009 0.000 0.251 139 V C 1.931 178.031 176.094 0.008 0.000 1.064 139 V CA 2.620 64.924 62.300 0.007 0.000 1.066 139 V CB -0.773 31.051 31.823 0.003 0.000 0.667 139 V HN 0.747 nan 8.190 nan 0.000 0.461 140 T N 0.007 114.567 114.554 0.010 0.000 2.746 140 T HA -0.074 4.270 4.350 -0.009 0.000 0.267 140 T C 1.694 176.402 174.700 0.013 0.000 1.039 140 T CA 1.443 63.549 62.100 0.010 0.000 1.142 140 T CB -0.686 68.188 68.868 0.011 0.000 0.866 140 T HN 0.667 nan 8.240 nan 0.000 0.444 141 G N 1.093 109.904 108.800 0.019 0.000 2.408 141 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.217 141 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.217 141 G C 1.745 176.659 174.900 0.023 0.000 1.150 141 G CA 0.380 45.495 45.100 0.025 0.000 0.776 141 G HN 0.378 nan 8.290 nan 0.000 0.542 142 R N -0.301 120.211 120.500 0.020 0.000 2.075 142 R HA 0.054 4.389 4.340 -0.009 0.000 0.232 142 R C 2.543 178.850 176.300 0.012 0.000 1.126 142 R CA 0.897 57.006 56.100 0.016 0.000 0.963 142 R CB -0.246 30.059 30.300 0.009 0.000 0.858 142 R HN 0.260 nan 8.270 nan 0.000 0.435 143 I N 0.545 121.120 120.570 0.008 0.000 2.142 143 I HA -0.221 3.944 4.170 -0.009 0.000 0.240 143 I C 2.424 178.543 176.117 0.003 0.000 1.078 143 I CA 1.575 62.877 61.300 0.004 0.000 1.343 143 I CB -1.388 36.612 38.000 0.000 0.000 1.046 143 I HN 0.180 nan 8.210 nan 0.000 0.405 144 A N 0.133 122.956 122.820 0.004 0.000 1.940 144 A HA -0.283 4.032 4.320 -0.009 0.000 0.219 144 A C 2.273 179.861 177.584 0.007 0.000 1.176 144 A CA 2.059 54.098 52.037 0.003 0.000 0.631 144 A CB -0.668 18.337 19.000 0.008 0.000 0.814 144 A HN 0.454 nan 8.150 nan 0.000 0.446 145 Q N -0.547 119.262 119.800 0.014 0.000 2.119 145 Q HA -0.080 4.255 4.340 -0.009 0.000 0.201 145 Q C 1.947 177.957 176.000 0.017 0.000 0.972 145 Q CA 2.325 58.139 55.803 0.018 0.000 0.847 145 Q CB -0.770 27.984 28.738 0.026 0.000 0.903 145 Q HN 0.548 nan 8.270 nan 0.000 0.433 146 T N 0.636 115.198 114.554 0.015 0.000 2.904 146 T HA -0.010 4.334 4.350 -0.009 0.000 0.267 146 T C 1.591 176.298 174.700 0.012 0.000 1.059 146 T CA 0.969 63.080 62.100 0.018 0.000 1.137 146 T CB -0.109 68.771 68.868 0.020 0.000 0.879 146 T HN 0.220 nan 8.240 nan 0.000 0.467 147 L N 0.463 121.686 121.223 0.000 0.000 2.056 147 L HA -0.014 4.321 4.340 -0.009 0.000 0.207 147 L C 2.386 179.248 176.870 -0.014 0.000 1.078 147 L CA 1.102 55.933 54.840 -0.015 0.000 0.749 147 L CB -0.599 41.440 42.059 -0.033 0.000 0.901 147 L HN 0.267 nan 8.230 nan 0.000 0.433 148 L N -0.613 120.607 121.223 -0.005 0.000 2.056 148 L HA -0.176 4.159 4.340 -0.009 0.000 0.207 148 L C 2.427 179.302 176.870 0.008 0.000 1.078 148 L CA 0.895 55.736 54.840 0.001 0.000 0.749 148 L CB -0.748 41.317 42.059 0.009 0.000 0.901 148 L HN 0.351 nan 8.230 nan 0.000 0.433 149 N N 0.694 119.403 118.700 0.015 0.000 2.025 149 N HA -0.177 4.558 4.740 -0.009 0.000 0.194 149 N C 1.993 177.515 175.510 0.021 0.000 1.044 149 N CA 1.453 54.516 53.050 0.022 0.000 0.851 149 N CB -0.458 38.047 38.487 0.030 0.000 1.036 149 N HN 0.283 nan 8.380 nan 0.000 0.422 150 L N 1.065 122.300 121.223 0.019 0.000 2.127 150 L HA -0.109 4.225 4.340 -0.009 0.000 0.211 150 L C 2.079 178.948 176.870 -0.001 0.000 1.089 150 L CA 0.847 55.694 54.840 0.011 0.000 0.757 150 L CB -0.493 41.569 42.059 0.005 0.000 0.899 150 L HN 0.112 nan 8.230 nan 0.000 0.434 151 A N -0.356 122.462 122.820 -0.003 0.000 2.264 151 A HA -0.155 4.159 4.320 -0.009 0.000 0.207 151 A C 2.118 179.705 177.584 0.006 0.000 1.196 151 A CA 1.473 53.507 52.037 -0.005 0.000 0.778 151 A CB -0.292 18.702 19.000 -0.010 0.000 0.779 151 A HN 0.326 nan 8.150 nan 0.000 0.483 152 K N -0.594 119.811 120.400 0.009 0.000 2.474 152 K HA 0.158 4.472 4.320 -0.009 0.000 0.204 152 K C 0.738 177.345 176.600 0.011 0.000 1.220 152 K CA 0.037 56.332 56.287 0.013 0.000 0.966 152 K CB 0.056 32.566 32.500 0.017 0.000 1.049 152 K HN 0.524 nan 8.250 nan 0.000 0.554 153 Q N 1.742 121.547 119.800 0.008 0.000 2.700 153 Q HA 0.010 4.344 4.340 -0.009 0.000 0.232 153 Q C -1.734 174.264 176.000 -0.003 0.000 1.110 153 Q CA -0.672 55.133 55.803 0.004 0.000 1.026 153 Q CB 0.049 28.785 28.738 -0.004 0.000 1.311 153 Q HN 0.113 nan 8.270 nan 0.000 0.583 154 P HA -0.201 nan 4.420 nan 0.000 0.214 154 P C 0.397 177.687 177.300 -0.017 0.000 1.162 154 P CA 1.815 64.910 63.100 -0.009 0.000 0.879 154 P CB -0.128 31.566 31.700 -0.010 0.000 0.786 155 D N 0.481 120.861 120.400 -0.034 0.000 2.411 155 D HA -0.002 4.632 4.640 -0.009 0.000 0.226 155 D C 0.666 176.948 176.300 -0.031 0.000 0.988 155 D CA 0.191 54.166 54.000 -0.042 0.000 0.938 155 D CB -0.971 39.784 40.800 -0.074 0.000 0.883 155 D HN 0.200 nan 8.370 nan 0.000 0.525 156 A N 0.317 123.125 122.820 -0.020 0.000 2.409 156 A HA 0.451 4.766 4.320 -0.009 0.000 0.262 156 A C 0.421 178.008 177.584 0.004 0.000 1.113 156 A CA -0.437 51.595 52.037 -0.009 0.000 0.790 156 A CB 0.263 19.260 19.000 -0.004 0.000 1.046 156 A HN 0.095 nan 8.150 nan 0.000 0.496 157 M N 1.321 120.931 119.600 0.017 0.000 2.513 157 M HA 0.411 4.886 4.480 -0.009 0.000 0.291 157 M C 0.696 177.026 176.300 0.049 0.000 1.190 157 M CA -0.225 55.092 55.300 0.029 0.000 0.960 157 M CB 1.157 33.780 32.600 0.038 0.000 1.517 157 M HN 0.813 nan 8.290 nan 0.000 0.499 158 T N -1.376 113.205 114.554 0.045 0.000 2.867 158 T HA 0.563 4.907 4.350 -0.009 0.000 0.282 158 T C -0.494 174.254 174.700 0.079 0.000 1.000 158 T CA -0.580 61.555 62.100 0.057 0.000 1.042 158 T CB 1.619 70.502 68.868 0.026 0.000 0.973 158 T HN 0.567 nan 8.240 nan 0.000 0.465 159 H N 1.908 120.987 119.070 0.015 0.000 2.821 159 H HA 0.361 4.912 4.556 -0.009 0.000 0.373 159 H C -1.873 173.473 175.328 0.031 0.000 1.165 159 H CA -2.023 54.038 56.048 0.022 0.000 1.154 159 H CB 2.828 32.606 29.762 0.026 0.000 1.765 159 H HN 0.445 nan 8.280 nan 0.000 0.549 160 P HA -0.071 nan 4.420 nan 0.000 0.220 160 P C 0.286 177.682 177.300 0.161 0.000 1.148 160 P CA 1.080 64.224 63.100 0.073 0.000 0.803 160 P CB 0.676 32.381 31.700 0.008 0.000 0.782 161 D N -1.060 119.527 120.400 0.311 0.000 2.398 161 D HA 0.252 4.886 4.640 -0.009 0.000 0.210 161 D C 1.388 177.847 176.300 0.265 0.000 1.094 161 D CA 0.627 54.777 54.000 0.250 0.000 0.839 161 D CB 1.429 42.404 40.800 0.292 0.000 0.963 161 D HN 0.241 nan 8.370 nan 0.000 0.506 162 G N 0.314 109.251 108.800 0.228 0.000 2.374 162 G HA2 0.040 3.994 3.960 -0.009 0.000 0.067 162 G HA3 0.040 3.994 3.960 -0.009 0.000 0.067 162 G C -1.235 173.747 174.900 0.137 0.000 1.023 162 G CA -0.611 44.586 45.100 0.161 0.000 1.131 162 G HN -0.036 nan 8.290 nan 0.000 0.436 163 M N 1.116 120.751 119.600 0.059 0.000 2.464 163 M HA 0.594 5.069 4.480 -0.009 0.000 0.308 163 M C -0.535 175.754 176.300 -0.019 0.000 1.127 163 M CA -0.567 54.761 55.300 0.046 0.000 0.913 163 M CB 1.509 34.122 32.600 0.021 0.000 1.689 163 M HN 0.712 nan 8.290 nan 0.000 0.445 164 Q N 3.567 123.390 119.800 0.037 0.000 2.312 164 Q HA 0.854 5.188 4.340 -0.009 0.000 0.263 164 Q C -1.484 174.516 176.000 0.000 0.000 0.995 164 Q CA -0.622 55.185 55.803 0.008 0.000 0.853 164 Q CB 2.292 31.130 28.738 0.167 0.000 1.300 164 Q HN 0.808 nan 8.270 nan 0.000 0.448 165 I N -0.214 120.339 120.570 -0.027 0.000 2.865 165 I HA 0.640 4.804 4.170 -0.009 0.000 0.302 165 I C -1.678 174.422 176.117 -0.028 0.000 1.140 165 I CA -1.323 59.960 61.300 -0.028 0.000 1.021 165 I CB 2.239 40.217 38.000 -0.037 0.000 1.233 165 I HN 0.495 nan 8.210 nan 0.000 0.427 166 K N 5.501 125.880 120.400 -0.034 0.000 2.389 166 K HA 0.819 5.133 4.320 -0.009 0.000 0.261 166 K C -1.270 175.305 176.600 -0.042 0.000 1.014 166 K CA -0.432 55.836 56.287 -0.031 0.000 0.920 166 K CB 1.816 34.298 32.500 -0.030 0.000 1.149 166 K HN 0.873 nan 8.250 nan 0.000 0.444 167 I N 1.538 122.091 120.570 -0.027 0.000 2.828 167 I HA 0.328 4.493 4.170 -0.009 0.000 0.295 167 I C -1.143 174.970 176.117 -0.006 0.000 1.459 167 I CA -0.413 60.876 61.300 -0.020 0.000 1.015 167 I CB 2.494 40.486 38.000 -0.013 0.000 1.345 167 I HN 0.941 nan 8.210 nan 0.000 0.449 168 T N 1.983 116.539 114.554 0.003 0.000 2.902 168 T HA 0.461 4.805 4.350 -0.009 0.000 0.280 168 T C 0.981 175.684 174.700 0.006 0.000 0.992 168 T CA -0.482 61.619 62.100 0.003 0.000 1.015 168 T CB 1.603 70.474 68.868 0.004 0.000 1.044 168 T HN 0.704 nan 8.240 nan 0.000 0.520 169 R N -0.107 120.393 120.500 -0.001 0.000 2.120 169 R HA -0.096 4.238 4.340 -0.009 0.000 0.234 169 R C 2.675 178.975 176.300 0.001 0.000 1.123 169 R CA 1.497 57.595 56.100 -0.002 0.000 0.975 169 R CB -0.307 29.988 30.300 -0.008 0.000 0.866 169 R HN 0.812 nan 8.270 nan 0.000 0.446 170 Q N 0.787 120.588 119.800 0.001 0.000 2.050 170 Q HA -0.204 4.130 4.340 -0.009 0.000 0.202 170 Q C 1.588 177.593 176.000 0.008 0.000 0.980 170 Q CA 1.441 57.243 55.803 -0.000 0.000 0.840 170 Q CB 0.165 28.901 28.738 -0.002 0.000 0.898 170 Q HN 0.258 nan 8.270 nan 0.000 0.424 171 E N 0.553 120.769 120.200 0.026 0.000 2.058 171 E HA -0.190 4.154 4.350 -0.009 0.000 0.194 171 E C 2.131 178.758 176.600 0.045 0.000 0.997 171 E CA 0.907 57.339 56.400 0.054 0.000 0.801 171 E CB -0.232 29.529 29.700 0.102 0.000 0.746 171 E HN 0.442 nan 8.360 nan 0.000 0.450 172 I N 0.888 121.479 120.570 0.035 0.000 2.208 172 I HA -0.185 3.979 4.170 -0.009 0.000 0.245 172 I C 2.485 178.608 176.117 0.010 0.000 1.097 172 I CA 1.517 62.832 61.300 0.025 0.000 1.363 172 I CB -1.813 36.194 38.000 0.013 0.000 1.051 172 I HN 0.093 nan 8.210 nan 0.000 0.413 173 G N 0.283 109.085 108.800 0.003 0.000 2.421 173 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.216 173 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.216 173 G C 1.538 176.431 174.900 -0.012 0.000 1.171 173 G CA 0.369 45.465 45.100 -0.006 0.000 0.775 173 G HN 0.470 nan 8.290 nan 0.000 0.543 174 Q N -0.390 119.401 119.800 -0.015 0.000 2.291 174 Q HA 0.119 4.454 4.340 -0.009 0.000 0.205 174 Q C 2.429 178.406 176.000 -0.039 0.000 0.970 174 Q CA 0.455 56.240 55.803 -0.030 0.000 0.876 174 Q CB -0.037 28.679 28.738 -0.038 0.000 0.935 174 Q HN 0.544 nan 8.270 nan 0.000 0.455 175 I N -0.139 120.416 120.570 -0.025 0.000 2.339 175 I HA -0.152 4.012 4.170 -0.009 0.000 0.245 175 I C 2.131 178.235 176.117 -0.022 0.000 1.096 175 I CA 0.796 62.078 61.300 -0.030 0.000 1.408 175 I CB -0.030 37.971 38.000 0.003 0.000 1.092 175 I HN 0.107 nan 8.210 nan 0.000 0.423 176 V N -1.262 118.645 119.914 -0.012 0.000 3.406 176 V HA 0.398 4.512 4.120 -0.009 0.000 0.263 176 V C 1.122 177.206 176.094 -0.015 0.000 1.172 176 V CA 0.463 62.756 62.300 -0.011 0.000 1.140 176 V CB -0.557 31.264 31.823 -0.004 0.000 0.784 176 V HN 0.562 nan 8.190 nan 0.000 0.467 177 G N 0.502 109.291 108.800 -0.018 0.000 2.452 177 G HA2 -0.136 3.818 3.960 -0.009 0.000 0.275 177 G HA3 -0.136 3.818 3.960 -0.009 0.000 0.275 177 G C -0.098 174.793 174.900 -0.015 0.000 1.131 177 G CA 0.258 45.347 45.100 -0.019 0.000 1.031 177 G HN 1.968 nan 8.290 nan 0.000 0.511 178 C N -1.333 117.959 119.300 -0.014 0.000 3.320 178 C HA 0.946 5.400 4.460 -0.009 0.000 0.335 178 C C 0.775 175.758 174.990 -0.012 0.000 1.430 178 C CA -0.019 58.992 59.018 -0.012 0.000 1.271 178 C CB 1.383 29.119 27.740 -0.008 0.000 1.609 178 C HN 1.981 nan 8.230 nan 0.000 0.457 179 S N 0.843 116.536 115.700 -0.011 0.000 2.593 179 S HA 0.316 4.780 4.470 -0.009 0.000 0.269 179 S C 1.224 175.817 174.600 -0.011 0.000 1.334 179 S CA 0.102 58.294 58.200 -0.012 0.000 1.015 179 S CB 0.625 63.818 63.200 -0.012 0.000 0.912 179 S HN 1.203 nan 8.310 nan 0.000 0.541 180 R N 0.804 121.297 120.500 -0.012 0.000 2.120 180 R HA -0.091 4.243 4.340 -0.009 0.000 0.234 180 R C 1.147 177.441 176.300 -0.010 0.000 1.123 180 R CA 1.587 57.680 56.100 -0.010 0.000 0.975 180 R CB -0.639 29.654 30.300 -0.011 0.000 0.866 180 R HN 0.658 nan 8.270 nan 0.000 0.446 181 E N 0.882 121.076 120.200 -0.011 0.000 2.072 181 E HA -0.060 4.284 4.350 -0.009 0.000 0.191 181 E C 1.959 178.554 176.600 -0.009 0.000 0.985 181 E CA 1.901 58.295 56.400 -0.010 0.000 0.801 181 E CB -0.275 29.419 29.700 -0.010 0.000 0.750 181 E HN 0.305 nan 8.360 nan 0.000 0.452 182 T N 0.266 114.815 114.554 -0.008 0.000 2.746 182 T HA -0.132 4.212 4.350 -0.009 0.000 0.267 182 T C 1.957 176.653 174.700 -0.007 0.000 1.039 182 T CA 1.158 63.254 62.100 -0.007 0.000 1.142 182 T CB -0.289 68.575 68.868 -0.006 0.000 0.866 182 T HN -0.038 nan 8.240 nan 0.000 0.444 183 V N 1.415 121.325 119.914 -0.007 0.000 2.233 183 V HA -0.161 3.953 4.120 -0.009 0.000 0.247 183 V C 2.879 178.967 176.094 -0.010 0.000 1.050 183 V CA 2.127 64.422 62.300 -0.007 0.000 1.010 183 V CB -1.447 30.372 31.823 -0.007 0.000 0.637 183 V HN 0.594 nan 8.190 nan 0.000 0.444 184 G N -0.235 108.558 108.800 -0.011 0.000 2.513 184 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.219 184 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.219 184 G C 1.723 176.616 174.900 -0.013 0.000 1.160 184 G CA 1.108 46.200 45.100 -0.014 0.000 0.767 184 G HN 0.469 nan 8.290 nan 0.000 0.571 185 R N -0.367 120.127 120.500 -0.010 0.000 2.075 185 R HA 0.018 4.353 4.340 -0.009 0.000 0.232 185 R C 2.541 178.837 176.300 -0.006 0.000 1.126 185 R CA 1.042 57.138 56.100 -0.008 0.000 0.963 185 R CB -0.353 29.943 30.300 -0.006 0.000 0.858 185 R HN 0.287 nan 8.270 nan 0.000 0.435 186 I N 1.281 121.848 120.570 -0.006 0.000 2.252 186 I HA -0.221 3.944 4.170 -0.009 0.000 0.245 186 I C 2.381 178.494 176.117 -0.007 0.000 1.102 186 I CA 1.301 62.598 61.300 -0.004 0.000 1.385 186 I CB -1.028 36.970 38.000 -0.003 0.000 1.064 186 I HN 0.192 nan 8.210 nan 0.000 0.414 187 L N 0.335 121.552 121.223 -0.011 0.000 2.079 187 L HA -0.227 4.108 4.340 -0.009 0.000 0.210 187 L C 2.670 179.531 176.870 -0.015 0.000 1.081 187 L CA 1.284 56.114 54.840 -0.017 0.000 0.752 187 L CB -0.617 41.429 42.059 -0.021 0.000 0.896 187 L HN 0.239 nan 8.230 nan 0.000 0.433 188 K N 0.569 120.963 120.400 -0.011 0.000 2.057 188 K HA -0.185 4.129 4.320 -0.009 0.000 0.206 188 K C 2.077 178.677 176.600 0.001 0.000 1.050 188 K CA 1.562 57.845 56.287 -0.007 0.000 0.935 188 K CB -0.197 32.298 32.500 -0.008 0.000 0.715 188 K HN 0.239 nan 8.250 nan 0.000 0.439 189 M N 0.531 120.132 119.600 0.001 0.000 2.296 189 M HA -0.109 4.365 4.480 -0.009 0.000 0.265 189 M C 1.718 178.024 176.300 0.010 0.000 1.064 189 M CA 1.136 56.440 55.300 0.006 0.000 1.109 189 M CB 0.102 32.705 32.600 0.005 0.000 1.396 189 M HN 0.064 nan 8.290 nan 0.000 0.430 190 L N -0.455 120.772 121.223 0.006 0.000 2.240 190 L HA -0.114 4.221 4.340 -0.009 0.000 0.211 190 L C 2.285 179.166 176.870 0.019 0.000 1.106 190 L CA 0.963 55.808 54.840 0.008 0.000 0.793 190 L CB -0.537 41.518 42.059 -0.007 0.000 0.927 190 L HN 0.414 nan 8.230 nan 0.000 0.446 191 E N 0.230 120.439 120.200 0.016 0.000 2.158 191 E HA -0.197 4.147 4.350 -0.009 0.000 0.191 191 E C 1.310 177.942 176.600 0.054 0.000 0.982 191 E CA 0.878 57.300 56.400 0.036 0.000 0.823 191 E CB 0.269 29.982 29.700 0.021 0.000 0.766 191 E HN 0.374 nan 8.360 nan 0.000 0.468 192 D N 0.512 120.933 120.400 0.035 0.000 2.269 192 D HA -0.098 4.536 4.640 -0.009 0.000 0.208 192 D C 1.044 177.367 176.300 0.038 0.000 0.963 192 D CA 0.772 54.792 54.000 0.033 0.000 0.864 192 D CB 0.061 40.873 40.800 0.021 0.000 0.936 192 D HN 0.313 nan 8.370 nan 0.000 0.505 193 Q N 0.043 119.868 119.800 0.043 0.000 2.280 193 Q HA 0.110 4.445 4.340 -0.009 0.000 0.202 193 Q C -0.505 175.538 176.000 0.072 0.000 0.903 193 Q CA -0.225 55.605 55.803 0.045 0.000 0.948 193 Q CB -0.148 28.612 28.738 0.037 0.000 1.058 193 Q HN 0.244 nan 8.270 nan 0.000 0.493 194 N N 0.159 118.921 118.700 0.102 0.000 2.714 194 N HA -0.225 4.510 4.740 -0.009 0.000 0.252 194 N C 0.064 175.745 175.510 0.285 0.000 1.014 194 N CA 0.116 53.272 53.050 0.178 0.000 0.735 194 N CB -0.809 37.720 38.487 0.070 0.000 0.924 194 N HN 0.311 nan 8.380 nan 0.000 0.540 195 L N -0.619 120.740 121.223 0.227 0.000 2.575 195 L HA 0.421 4.756 4.340 -0.009 0.000 0.228 195 L C 0.799 177.650 176.870 -0.031 0.000 1.075 195 L CA 0.251 55.196 54.840 0.174 0.000 0.867 195 L CB 0.358 42.455 42.059 0.063 0.000 1.097 195 L HN 0.413 nan 8.230 nan 0.000 0.485 196 I N -6.224 114.246 120.570 -0.167 0.000 3.263 196 I HA 0.491 4.655 4.170 -0.009 0.000 0.314 196 I C -1.065 174.845 176.117 -0.344 0.000 1.269 196 I CA -0.660 60.334 61.300 -0.510 0.000 0.942 196 I CB 2.278 40.122 38.000 -0.260 0.000 1.305 196 I HN -0.369 nan 8.210 nan 0.000 0.474 197 S N 1.612 117.101 115.700 -0.352 0.000 2.672 197 S HA 0.829 5.294 4.470 -0.009 0.000 0.291 197 S C -0.822 173.729 174.600 -0.081 0.000 1.145 197 S CA -0.265 57.869 58.200 -0.109 0.000 1.013 197 S CB 1.426 64.614 63.200 -0.020 0.000 1.017 197 S HN 1.022 nan 8.310 nan 0.000 0.487 198 A N 4.408 127.215 122.820 -0.022 0.000 2.316 198 A HA 0.522 4.836 4.320 -0.009 0.000 0.324 198 A C -0.555 177.051 177.584 0.037 0.000 1.375 198 A CA -0.387 51.645 52.037 -0.009 0.000 0.882 198 A CB 0.193 19.176 19.000 -0.028 0.000 1.152 198 A HN 0.868 nan 8.150 nan 0.000 0.512 199 H N 2.318 121.371 119.070 -0.029 0.000 2.348 199 H HA 0.489 5.039 4.556 -0.010 0.000 0.232 199 H C 0.449 175.771 175.328 -0.010 0.000 1.419 199 H CA 0.728 56.770 56.048 -0.011 0.000 1.416 199 H CB 0.385 30.147 29.762 0.000 0.000 1.510 199 H HN 1.436 nan 8.280 nan 0.000 0.507 200 G N 2.973 111.793 108.800 0.034 0.000 2.498 200 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.651 200 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.651 200 G C 0.233 175.149 174.900 0.026 0.000 1.284 200 G CA -0.685 44.444 45.100 0.048 0.000 0.950 200 G HN 0.256 nan 8.290 nan 0.000 0.511 201 K N 0.105 120.516 120.400 0.018 0.000 2.616 201 K HA 0.100 4.415 4.320 -0.009 0.000 0.192 201 K C 1.081 177.683 176.600 0.003 0.000 1.031 201 K CA 0.810 57.100 56.287 0.004 0.000 1.004 201 K CB -0.537 31.964 32.500 0.001 0.000 0.810 201 K HN 0.476 nan 8.250 nan 0.000 0.497 202 T N 1.365 115.928 114.554 0.016 0.000 2.767 202 T HA 0.496 4.840 4.350 -0.009 0.000 0.284 202 T C 0.190 174.879 174.700 -0.018 0.000 0.973 202 T CA -0.409 61.694 62.100 0.005 0.000 0.996 202 T CB 1.140 70.023 68.868 0.026 0.000 0.927 202 T HN -0.054 nan 8.240 nan 0.000 0.456 203 I N 3.212 123.750 120.570 -0.052 0.000 2.436 203 I HA 0.398 4.563 4.170 -0.009 0.000 0.289 203 I C -0.377 175.640 176.117 -0.166 0.000 1.010 203 I CA -1.112 60.131 61.300 -0.096 0.000 1.098 203 I CB 2.024 39.971 38.000 -0.088 0.000 1.266 203 I HN 0.240 nan 8.210 nan 0.000 0.434 204 V N 7.172 126.933 119.914 -0.255 0.000 2.432 204 V HA 0.326 4.441 4.120 -0.009 0.000 0.275 204 V C 0.165 175.968 176.094 -0.486 0.000 1.043 204 V CA -0.491 61.574 62.300 -0.391 0.000 0.925 204 V CB 1.653 33.173 31.823 -0.505 0.000 0.985 204 V HN 0.398 nan 8.190 nan 0.000 0.466 205 V N 5.450 125.135 119.914 -0.383 0.000 2.630 205 V HA 0.521 4.636 4.120 -0.009 0.000 0.305 205 V C -0.546 175.355 176.094 -0.320 0.000 1.046 205 V CA -0.745 61.325 62.300 -0.383 0.000 0.934 205 V CB 1.655 33.376 31.823 -0.169 0.000 1.003 205 V HN 0.697 nan 8.190 nan 0.000 0.451 206 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 206 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 206 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 206 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758