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 1rhy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SERIASVERT TSETHISCTI DLDHIPGVTE QKINVSTGIG FLDHMFTALA DATA SEQUENCE KHGGMSLQLQ CKGDLXXXXX XTAEDCALAL GEAFKKALGE RKGIKRYGYA DATA SEQUENCE YAPLDESLSR AVIDISSRPY FMCHLPFTRE KVGDLSTEMV SHLLQSFAFA DATA SEQUENCE AGVTLHIDSI RGENNHHIAE SAFKALALAI RMAISR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.026 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 E N 2.649 122.836 120.200 -0.021 0.000 2.392 3 E HA 0.157 4.508 4.350 0.003 0.000 0.264 3 E C 0.009 176.591 176.600 -0.030 0.000 1.024 3 E CA -0.037 56.348 56.400 -0.024 0.000 0.903 3 E CB 0.554 30.248 29.700 -0.010 0.000 0.963 3 E HN 0.418 nan 8.360 nan 0.000 0.432 4 R N 3.043 123.519 120.500 -0.040 0.000 2.235 4 R HA 0.351 4.693 4.340 0.003 0.000 0.338 4 R C -0.326 175.951 176.300 -0.039 0.000 1.087 4 R CA -0.031 56.037 56.100 -0.053 0.000 0.948 4 R CB 0.129 30.379 30.300 -0.083 0.000 1.099 4 R HN 0.361 nan 8.270 nan 0.000 0.483 5 I N 1.329 121.882 120.570 -0.028 0.000 2.689 5 I HA 0.720 4.892 4.170 0.003 0.000 0.299 5 I C -0.411 175.697 176.117 -0.014 0.000 1.059 5 I CA -1.017 60.275 61.300 -0.013 0.000 1.055 5 I CB 2.279 40.276 38.000 -0.004 0.000 1.243 5 I HN 0.555 nan 8.210 nan 0.000 0.425 6 A N 3.112 125.930 122.820 -0.003 0.000 2.594 6 A HA 0.801 5.123 4.320 0.003 0.000 0.296 6 A C -1.269 176.321 177.584 0.010 0.000 1.061 6 A CA -0.458 51.578 52.037 -0.001 0.000 0.689 6 A CB 1.884 20.879 19.000 -0.008 0.000 1.280 6 A HN 0.539 nan 8.150 nan 0.000 0.406 7 S N -0.298 115.407 115.700 0.009 0.000 2.542 7 S HA 0.803 5.275 4.470 0.003 0.000 0.293 7 S C -1.127 173.481 174.600 0.014 0.000 1.089 7 S CA -0.572 57.635 58.200 0.012 0.000 0.961 7 S CB 1.855 65.062 63.200 0.012 0.000 1.062 7 S HN 1.113 nan 8.310 nan 0.000 0.483 8 V N 2.181 122.103 119.914 0.013 0.000 2.733 8 V HA 0.544 4.666 4.120 0.003 0.000 0.306 8 V C -0.901 175.201 176.094 0.014 0.000 1.084 8 V CA -0.446 61.863 62.300 0.016 0.000 0.905 8 V CB 1.992 33.824 31.823 0.016 0.000 1.010 8 V HN 0.906 nan 8.190 nan 0.000 0.424 9 E N 4.398 124.616 120.200 0.031 0.000 2.292 9 E HA 0.698 5.049 4.350 0.003 0.000 0.272 9 E C -1.306 175.341 176.600 0.078 0.000 0.881 9 E CA -0.833 55.599 56.400 0.052 0.000 0.754 9 E CB 2.231 31.995 29.700 0.106 0.000 1.201 9 E HN 0.628 nan 8.360 nan 0.000 0.425 10 R N 1.479 122.037 120.500 0.098 0.000 2.621 10 R HA 0.512 4.853 4.340 0.003 0.000 0.284 10 R C -1.346 175.069 176.300 0.192 0.000 0.998 10 R CA -0.658 55.507 56.100 0.108 0.000 0.895 10 R CB 2.477 32.814 30.300 0.062 0.000 1.195 10 R HN 0.348 nan 8.270 nan 0.000 0.450 11 T N 1.152 115.786 114.554 0.134 0.000 2.879 11 T HA 0.454 4.805 4.350 0.003 0.000 0.290 11 T C -0.230 174.503 174.700 0.056 0.000 0.993 11 T CA -0.815 61.353 62.100 0.113 0.000 0.975 11 T CB 1.813 70.699 68.868 0.030 0.000 0.981 11 T HN 0.730 nan 8.240 nan 0.000 0.439 12 T N -1.037 113.550 114.554 0.054 0.000 2.807 12 T HA 0.507 4.859 4.350 0.003 0.000 0.277 12 T C 1.234 175.948 174.700 0.023 0.000 1.006 12 T CA -0.669 61.451 62.100 0.033 0.000 1.006 12 T CB 1.284 70.173 68.868 0.035 0.000 1.274 12 T HN 0.191 nan 8.240 nan 0.000 0.569 13 S N 0.440 116.150 115.700 0.017 0.000 2.481 13 S HA -0.004 4.468 4.470 0.003 0.000 0.231 13 S C 1.411 176.020 174.600 0.015 0.000 0.996 13 S CA 0.759 58.966 58.200 0.011 0.000 0.942 13 S CB -0.270 62.934 63.200 0.008 0.000 0.768 13 S HN 0.773 nan 8.310 nan 0.000 0.520 14 E N -0.363 119.850 120.200 0.023 0.000 2.514 14 E HA 0.202 4.554 4.350 0.003 0.000 0.215 14 E C 0.035 176.658 176.600 0.039 0.000 0.946 14 E CA 0.239 56.654 56.400 0.026 0.000 1.038 14 E CB 0.590 30.303 29.700 0.021 0.000 1.069 14 E HN 0.101 nan 8.360 nan 0.000 0.503 15 T N 0.241 114.827 114.554 0.053 0.000 2.923 15 T HA 0.232 4.584 4.350 0.003 0.000 0.311 15 T C -1.791 172.991 174.700 0.136 0.000 1.183 15 T CA -0.531 61.615 62.100 0.077 0.000 1.020 15 T CB 2.318 71.219 68.868 0.056 0.000 1.165 15 T HN 0.141 nan 8.240 nan 0.000 0.482 16 H N 3.392 122.472 119.070 0.015 0.000 2.589 16 H HA 0.655 5.213 4.556 0.003 0.000 0.335 16 H C -1.224 174.117 175.328 0.021 0.000 1.019 16 H CA -0.762 55.295 56.048 0.016 0.000 1.213 16 H CB 0.773 30.542 29.762 0.013 0.000 1.472 16 H HN 0.427 nan 8.280 nan 0.000 0.508 17 I N 3.692 124.168 120.570 -0.157 0.000 2.465 17 I HA 0.159 4.331 4.170 0.003 0.000 0.291 17 I C -0.412 175.532 176.117 -0.288 0.000 1.014 17 I CA -0.530 60.647 61.300 -0.204 0.000 1.093 17 I CB 2.035 40.008 38.000 -0.046 0.000 1.267 17 I HN 0.398 nan 8.210 nan 0.000 0.431 18 S N 5.395 120.930 115.700 -0.276 0.000 2.532 18 S HA 0.665 5.137 4.470 0.003 0.000 0.299 18 S C -1.362 173.189 174.600 -0.082 0.000 1.105 18 S CA -0.424 57.667 58.200 -0.181 0.000 1.018 18 S CB 1.563 64.632 63.200 -0.220 0.000 1.021 18 S HN 0.783 nan 8.310 nan 0.000 0.483 19 C N 4.149 123.425 119.300 -0.040 0.000 2.642 19 C HA 0.810 5.272 4.460 0.003 0.000 0.344 19 C C -0.777 174.212 174.990 -0.003 0.000 1.110 19 C CA -0.026 58.980 59.018 -0.019 0.000 1.298 19 C CB 0.498 28.229 27.740 -0.015 0.000 1.827 19 C HN 0.914 nan 8.230 nan 0.000 0.467 20 T N 6.319 120.874 114.554 0.002 0.000 2.861 20 T HA 0.644 4.996 4.350 0.003 0.000 0.287 20 T C -0.968 173.744 174.700 0.020 0.000 1.003 20 T CA -0.262 61.845 62.100 0.011 0.000 0.977 20 T CB 1.423 70.296 68.868 0.009 0.000 0.996 20 T HN 0.748 nan 8.240 nan 0.000 0.448 21 I N 1.927 122.515 120.570 0.030 0.000 2.730 21 I HA 0.535 4.706 4.170 0.003 0.000 0.298 21 I C -1.642 174.498 176.117 0.038 0.000 1.089 21 I CA -0.685 60.642 61.300 0.046 0.000 1.041 21 I CB 2.103 40.155 38.000 0.087 0.000 1.235 21 I HN 0.476 nan 8.210 nan 0.000 0.423 22 D N 5.898 126.325 120.400 0.045 0.000 2.696 22 D HA 0.266 4.908 4.640 0.003 0.000 0.251 22 D C 0.014 176.341 176.300 0.046 0.000 1.188 22 D CA -0.353 53.667 54.000 0.034 0.000 0.876 22 D CB 2.243 43.064 40.800 0.036 0.000 1.334 22 D HN 0.334 nan 8.370 nan 0.000 0.540 23 L N 2.485 123.719 121.223 0.019 0.000 2.509 23 L HA 0.215 4.557 4.340 0.003 0.000 0.222 23 L C 0.530 177.400 176.870 0.000 0.000 1.123 23 L CA 0.964 55.814 54.840 0.018 0.000 0.856 23 L CB -0.243 41.788 42.059 -0.047 0.000 0.985 23 L HN 0.381 nan 8.230 nan 0.000 0.456 24 D N -1.837 118.557 120.400 -0.011 0.000 2.687 24 D HA 0.457 5.098 4.640 0.003 0.000 0.264 24 D C -0.537 175.768 176.300 0.008 0.000 1.091 24 D CA -0.351 53.608 54.000 -0.067 0.000 1.123 24 D CB 1.711 42.459 40.800 -0.086 0.000 1.407 24 D HN 0.147 nan 8.370 nan 0.000 0.591 25 H N -2.051 117.022 119.070 0.005 0.000 3.079 25 H HA 0.371 4.928 4.556 0.003 0.000 0.356 25 H C -1.112 174.219 175.328 0.003 0.000 1.221 25 H CA -0.744 55.307 56.048 0.004 0.000 1.185 25 H CB 0.801 30.566 29.762 0.006 0.000 1.882 25 H HN 0.205 nan 8.280 nan 0.000 0.543 26 I N 3.175 123.857 120.570 0.186 0.000 2.347 26 I HA 0.104 4.275 4.170 0.003 0.000 0.294 26 I C -2.230 174.011 176.117 0.207 0.000 1.090 26 I CA -1.678 59.696 61.300 0.125 0.000 1.314 26 I CB 0.465 38.506 38.000 0.069 0.000 1.423 26 I HN 0.246 nan 8.210 nan 0.000 0.503 27 P HA -0.079 nan 4.420 nan 0.000 0.261 27 P C 0.984 178.345 177.300 0.102 0.000 1.165 27 P CA 1.026 64.252 63.100 0.210 0.000 0.759 27 P CB 0.561 32.334 31.700 0.121 0.000 0.772 28 G N 1.729 110.566 108.800 0.062 0.000 5.229 28 G HA2 -0.388 3.573 3.960 0.003 0.000 0.250 28 G HA3 -0.388 3.573 3.960 0.003 0.000 0.250 28 G C 1.121 176.031 174.900 0.016 0.000 1.380 28 G CA 0.422 45.537 45.100 0.025 0.000 0.933 28 G HN 0.385 nan 8.290 nan 0.000 0.731 29 V N 2.463 122.395 119.914 0.030 0.000 2.223 29 V HA -0.054 4.067 4.120 0.003 0.000 0.246 29 V C 2.299 178.403 176.094 0.016 0.000 1.045 29 V CA 3.364 65.679 62.300 0.024 0.000 1.004 29 V CB -1.380 30.462 31.823 0.031 0.000 0.641 29 V HN 1.398 nan 8.190 nan 0.000 0.457 30 T N -1.528 113.047 114.554 0.035 0.000 2.881 30 T HA 0.588 4.939 4.350 0.003 0.000 0.278 30 T C -0.489 174.192 174.700 -0.032 0.000 0.982 30 T CA -0.554 61.558 62.100 0.021 0.000 0.989 30 T CB 2.415 71.313 68.868 0.050 0.000 1.058 30 T HN 0.528 nan 8.240 nan 0.000 0.529 31 E N -0.378 119.792 120.200 -0.049 0.000 2.393 31 E HA 0.271 4.623 4.350 0.003 0.000 0.273 31 E C -0.950 175.609 176.600 -0.069 0.000 0.918 31 E CA -0.807 55.519 56.400 -0.122 0.000 0.773 31 E CB 1.958 31.601 29.700 -0.095 0.000 1.275 31 E HN 0.720 nan 8.360 nan 0.000 0.451 32 Q N 1.736 121.481 119.800 -0.091 0.000 2.361 32 Q HA 0.110 4.452 4.340 0.003 0.000 0.276 32 Q C -0.678 175.307 176.000 -0.025 0.000 1.022 32 Q CA 0.724 56.510 55.803 -0.029 0.000 0.898 32 Q CB 0.887 29.607 28.738 -0.031 0.000 1.246 32 Q HN 0.180 nan 8.270 nan 0.000 0.410 33 K N 3.398 123.794 120.400 -0.007 0.000 2.507 33 K HA 0.509 4.831 4.320 0.003 0.000 0.252 33 K C -1.585 175.012 176.600 -0.005 0.000 0.943 33 K CA -0.428 55.854 56.287 -0.008 0.000 0.808 33 K CB 0.906 33.404 32.500 -0.002 0.000 1.142 33 K HN 0.545 nan 8.250 nan 0.000 0.426 34 I N 3.123 123.687 120.570 -0.010 0.000 2.499 34 I HA 0.304 4.476 4.170 0.003 0.000 0.288 34 I C -1.264 174.850 176.117 -0.005 0.000 1.048 34 I CA -0.858 60.438 61.300 -0.007 0.000 1.062 34 I CB 2.215 40.206 38.000 -0.015 0.000 1.238 34 I HN 0.600 nan 8.210 nan 0.000 0.426 35 N N 5.098 123.798 118.700 -0.000 0.000 2.519 35 N HA 0.562 5.303 4.740 0.003 0.000 0.286 35 N C -1.483 174.032 175.510 0.007 0.000 1.079 35 N CA -0.464 52.587 53.050 0.001 0.000 0.878 35 N CB 2.661 41.147 38.487 -0.000 0.000 1.375 35 N HN 0.136 nan 8.380 nan 0.000 0.514 36 V N 1.223 121.144 119.914 0.011 0.000 2.483 36 V HA 0.605 4.727 4.120 0.003 0.000 0.297 36 V C -0.618 175.483 176.094 0.011 0.000 1.027 36 V CA -0.575 61.742 62.300 0.027 0.000 0.855 36 V CB 1.660 33.517 31.823 0.056 0.000 0.995 36 V HN 0.631 nan 8.190 nan 0.000 0.424 37 S N 2.387 118.095 115.700 0.013 0.000 2.620 37 S HA 0.350 4.821 4.470 0.003 0.000 0.244 37 S C 0.737 175.339 174.600 0.004 0.000 1.192 37 S CA 0.179 58.378 58.200 -0.001 0.000 1.148 37 S CB 1.115 64.313 63.200 -0.003 0.000 1.106 37 S HN 0.997 nan 8.310 nan 0.000 0.474 38 T N 0.399 114.949 114.554 -0.006 0.000 3.015 38 T HA 0.416 4.767 4.350 0.003 0.000 0.250 38 T C 1.514 176.206 174.700 -0.014 0.000 1.057 38 T CA 0.833 62.931 62.100 -0.003 0.000 1.066 38 T CB 0.170 69.022 68.868 -0.027 0.000 0.959 38 T HN 1.458 nan 8.240 nan 0.000 0.488 39 G N 1.377 110.164 108.800 -0.021 0.000 2.201 39 G HA2 -0.122 3.840 3.960 0.003 0.000 0.212 39 G HA3 -0.122 3.840 3.960 0.003 0.000 0.212 39 G C -0.028 174.857 174.900 -0.025 0.000 0.994 39 G CA -0.114 44.976 45.100 -0.017 0.000 0.644 39 G HN 0.607 nan 8.290 nan 0.000 0.508 40 I N 1.949 122.493 120.570 -0.043 0.000 2.420 40 I HA 0.408 4.579 4.170 0.003 0.000 0.282 40 I C 1.739 177.824 176.117 -0.053 0.000 1.019 40 I CA -0.201 61.072 61.300 -0.045 0.000 1.130 40 I CB 1.241 39.203 38.000 -0.064 0.000 1.262 40 I HN 0.076 nan 8.210 nan 0.000 0.454 41 G N 5.297 114.087 108.800 -0.017 0.000 2.529 41 G HA2 -0.323 3.638 3.960 0.003 0.000 0.219 41 G HA3 -0.323 3.638 3.960 0.003 0.000 0.219 41 G C 1.307 176.205 174.900 -0.004 0.000 1.177 41 G CA 0.890 45.984 45.100 -0.009 0.000 0.773 41 G HN 0.592 nan 8.290 nan 0.000 0.573 42 F N 0.824 120.717 119.950 -0.095 0.000 2.134 42 F HA -0.010 4.519 4.527 0.003 0.000 0.299 42 F C 2.314 177.982 175.800 -0.220 0.000 1.097 42 F CA 1.326 59.263 58.000 -0.106 0.000 1.264 42 F CB -0.355 38.552 39.000 -0.155 0.000 1.001 42 F HN 0.118 nan 8.300 nan 0.000 0.479 43 L N 0.685 121.690 121.223 -0.363 0.000 2.083 43 L HA -0.204 4.138 4.340 0.003 0.000 0.209 43 L C 1.791 178.229 176.870 -0.719 0.000 1.083 43 L CA 2.027 56.454 54.840 -0.687 0.000 0.752 43 L CB -1.225 40.504 42.059 -0.551 0.000 0.899 43 L HN 0.037 nan 8.230 nan 0.000 0.433 44 D N -1.619 118.554 120.400 -0.379 0.000 2.123 44 D HA -0.232 4.410 4.640 0.003 0.000 0.196 44 D C 2.099 178.281 176.300 -0.196 0.000 0.992 44 D CA 1.447 55.317 54.000 -0.216 0.000 0.833 44 D CB -0.121 40.616 40.800 -0.105 0.000 0.954 44 D HN 0.493 nan 8.370 nan 0.000 0.455 45 H N -0.034 118.803 119.070 -0.387 0.000 2.321 45 H HA -0.042 4.515 4.556 0.003 0.000 0.300 45 H C 1.862 176.912 175.328 -0.464 0.000 1.087 45 H CA 1.338 57.170 56.048 -0.360 0.000 1.319 45 H CB -0.133 29.416 29.762 -0.355 0.000 1.379 45 H HN -0.011 nan 8.280 nan 0.000 0.501 46 M N -0.609 118.482 119.600 -0.848 0.000 2.067 46 M HA -0.137 4.344 4.480 0.003 0.000 0.260 46 M C 2.447 178.379 176.300 -0.613 0.000 1.069 46 M CA 1.342 55.989 55.300 -1.088 0.000 1.117 46 M CB -1.447 30.007 32.600 -1.910 0.000 1.334 46 M HN 0.299 nan 8.290 nan 0.000 0.407 47 F N 0.261 119.875 119.950 -0.561 0.000 2.216 47 F HA -0.194 4.335 4.527 0.003 0.000 0.300 47 F C 2.417 178.097 175.800 -0.199 0.000 1.085 47 F CA 0.774 58.588 58.000 -0.310 0.000 1.326 47 F CB -0.468 38.399 39.000 -0.223 0.000 1.027 47 F HN 0.221 nan 8.300 nan 0.000 0.497 48 T N 0.017 114.570 114.554 -0.001 0.000 2.737 48 T HA -0.145 4.207 4.350 0.003 0.000 0.265 48 T C 2.217 176.891 174.700 -0.042 0.000 1.038 48 T CA 1.144 63.236 62.100 -0.013 0.000 1.144 48 T CB -0.456 68.414 68.868 0.003 0.000 0.866 48 T HN 0.306 nan 8.240 nan 0.000 0.434 49 A N 1.358 124.135 122.820 -0.072 0.000 1.933 49 A HA -0.027 4.294 4.320 0.003 0.000 0.218 49 A C 2.230 179.853 177.584 0.065 0.000 1.175 49 A CA 1.278 53.309 52.037 -0.011 0.000 0.628 49 A CB -0.756 18.210 19.000 -0.057 0.000 0.814 49 A HN 0.412 nan 8.150 nan 0.000 0.444 50 L N -0.329 120.927 121.223 0.056 0.000 2.046 50 L HA -0.022 4.320 4.340 0.003 0.000 0.208 50 L C 2.573 179.449 176.870 0.009 0.000 1.077 50 L CA 2.290 57.176 54.840 0.076 0.000 0.747 50 L CB -0.876 41.239 42.059 0.093 0.000 0.896 50 L HN 0.310 nan 8.230 nan 0.000 0.432 51 A N -0.499 122.309 122.820 -0.019 0.000 1.872 51 A HA -0.200 4.121 4.320 0.003 0.000 0.214 51 A C 2.405 179.968 177.584 -0.035 0.000 1.187 51 A CA 1.717 53.742 52.037 -0.019 0.000 0.614 51 A CB -0.583 18.405 19.000 -0.020 0.000 0.826 51 A HN 0.508 nan 8.150 nan 0.000 0.442 52 K N -0.752 119.583 120.400 -0.108 0.000 1.978 52 K HA -0.221 4.101 4.320 0.003 0.000 0.214 52 K C 1.854 178.314 176.600 -0.234 0.000 1.049 52 K CA 1.845 57.999 56.287 -0.222 0.000 0.939 52 K CB -0.392 31.873 32.500 -0.391 0.000 0.721 52 K HN 0.593 nan 8.250 nan 0.000 0.441 53 H N -1.198 117.891 119.070 0.031 0.000 2.561 53 H HA 0.002 4.560 4.556 0.003 0.000 0.278 53 H C 1.666 177.020 175.328 0.044 0.000 1.014 53 H CA 1.162 57.232 56.048 0.037 0.000 1.211 53 H CB -0.002 29.780 29.762 0.034 0.000 1.365 53 H HN 0.498 nan 8.280 nan 0.000 0.594 54 G N -0.368 108.494 108.800 0.103 0.000 3.042 54 G HA2 0.192 4.153 3.960 0.003 0.000 0.212 54 G HA3 0.192 4.153 3.960 0.003 0.000 0.212 54 G C 1.271 176.232 174.900 0.101 0.000 1.166 54 G CA 0.254 45.413 45.100 0.099 0.000 0.767 54 G HN 0.534 nan 8.290 nan 0.000 0.546 55 G N -0.079 108.774 108.800 0.088 0.000 2.198 55 G HA2 -0.300 3.661 3.960 0.003 0.000 0.260 55 G HA3 -0.300 3.661 3.960 0.003 0.000 0.260 55 G C 0.268 175.241 174.900 0.123 0.000 1.025 55 G CA 0.759 45.928 45.100 0.115 0.000 0.769 55 G HN 0.478 nan 8.290 nan 0.000 0.507 56 M N -0.183 119.472 119.600 0.091 0.000 2.705 56 M HA 0.628 5.110 4.480 0.003 0.000 0.311 56 M C 0.171 176.508 176.300 0.062 0.000 1.214 56 M CA -0.699 54.656 55.300 0.091 0.000 0.920 56 M CB 2.197 34.862 32.600 0.109 0.000 1.687 56 M HN 0.018 nan 8.290 nan 0.000 0.481 57 S N 1.540 117.276 115.700 0.059 0.000 2.509 57 S HA 0.803 5.274 4.470 0.003 0.000 0.297 57 S C -1.308 173.310 174.600 0.031 0.000 1.118 57 S CA -0.684 57.538 58.200 0.037 0.000 1.074 57 S CB 1.492 64.715 63.200 0.038 0.000 1.038 57 S HN 0.504 nan 8.310 nan 0.000 0.498 58 L N 3.026 124.259 121.223 0.016 0.000 2.493 58 L HA 0.504 4.845 4.340 0.003 0.000 0.265 58 L C -1.694 175.179 176.870 0.005 0.000 0.954 58 L CA -0.206 54.640 54.840 0.010 0.000 0.844 58 L CB 1.975 44.032 42.059 -0.003 0.000 1.302 58 L HN 0.450 nan 8.230 nan 0.000 0.405 59 Q N 5.723 125.525 119.800 0.003 0.000 2.357 59 Q HA 0.524 4.866 4.340 0.003 0.000 0.266 59 Q C -1.518 174.479 176.000 -0.005 0.000 1.021 59 Q CA -0.095 55.709 55.803 0.000 0.000 0.784 59 Q CB 2.503 31.241 28.738 0.001 0.000 1.243 59 Q HN 0.748 nan 8.270 nan 0.000 0.465 60 L N 3.922 125.145 121.223 0.000 0.000 2.446 60 L HA 0.367 4.708 4.340 0.003 0.000 0.268 60 L C -1.223 175.651 176.870 0.005 0.000 0.975 60 L CA -0.382 54.459 54.840 0.003 0.000 0.848 60 L CB 1.307 43.380 42.059 0.023 0.000 1.225 60 L HN 0.509 nan 8.230 nan 0.000 0.410 61 Q N 4.100 123.884 119.800 -0.026 0.000 2.323 61 Q HA 0.368 4.709 4.340 0.003 0.000 0.271 61 Q C -1.158 174.804 176.000 -0.063 0.000 1.048 61 Q CA -0.619 55.165 55.803 -0.033 0.000 0.792 61 Q CB 2.729 31.445 28.738 -0.038 0.000 1.280 61 Q HN 0.588 nan 8.270 nan 0.000 0.441 62 C N 3.200 122.482 119.300 -0.030 0.000 2.344 62 C HA 0.578 5.039 4.460 0.003 0.000 0.326 62 C C -0.641 174.347 174.990 -0.003 0.000 1.201 62 C CA -0.241 58.761 59.018 -0.027 0.000 1.410 62 C CB 0.019 27.762 27.740 0.005 0.000 2.070 62 C HN 0.778 nan 8.230 nan 0.000 0.445 63 K N 3.624 124.032 120.400 0.013 0.000 2.185 63 K HA 0.906 5.228 4.320 0.003 0.000 0.240 63 K C 0.153 176.790 176.600 0.061 0.000 0.983 63 K CA -0.034 56.280 56.287 0.045 0.000 0.873 63 K CB 1.752 34.298 32.500 0.077 0.000 1.118 63 K HN 1.163 nan 8.250 nan 0.000 0.441 64 G N 0.600 109.429 108.800 0.048 0.000 2.357 64 G HA2 -0.108 3.853 3.960 0.003 0.000 0.643 64 G HA3 -0.108 3.853 3.960 0.003 0.000 0.643 64 G C -1.687 173.229 174.900 0.027 0.000 1.358 64 G CA -1.042 44.084 45.100 0.042 0.000 0.986 64 G HN 0.557 nan 8.290 nan 0.000 0.620 65 D N 1.835 122.248 120.400 0.021 0.000 2.389 65 D HA 0.245 4.886 4.640 0.003 0.000 0.263 65 D C 1.844 178.152 176.300 0.013 0.000 1.255 65 D CA 0.359 54.367 54.000 0.014 0.000 0.914 65 D CB 0.486 41.293 40.800 0.011 0.000 1.116 65 D HN 0.652 nan 8.370 nan 0.000 0.502 74 A N 0.761 123.600 122.820 0.032 0.000 2.021 74 A HA 0.184 4.506 4.320 0.003 0.000 0.216 74 A C 1.866 179.499 177.584 0.080 0.000 1.163 74 A CA 1.700 53.762 52.037 0.041 0.000 0.676 74 A CB -0.710 18.294 19.000 0.007 0.000 0.818 74 A HN 0.678 nan 8.150 nan 0.000 0.453 75 E N 0.329 120.573 120.200 0.072 0.000 2.147 75 E HA -0.263 4.089 4.350 0.003 0.000 0.199 75 E C 1.156 177.806 176.600 0.083 0.000 1.005 75 E CA 1.439 57.887 56.400 0.080 0.000 0.810 75 E CB -0.192 29.538 29.700 0.050 0.000 0.736 75 E HN 0.516 nan 8.360 nan 0.000 0.460 76 D N -0.328 120.112 120.400 0.067 0.000 2.182 76 D HA -0.143 4.498 4.640 0.003 0.000 0.201 76 D C 1.791 178.138 176.300 0.078 0.000 0.986 76 D CA 0.774 54.811 54.000 0.061 0.000 0.847 76 D CB -0.314 40.514 40.800 0.048 0.000 0.942 76 D HN 0.255 nan 8.370 nan 0.000 0.467 77 C N 0.403 119.772 119.300 0.115 0.000 2.467 77 C HA 0.157 4.618 4.460 0.003 0.000 0.279 77 C C 2.794 177.881 174.990 0.161 0.000 1.347 77 C CA 0.396 59.503 59.018 0.149 0.000 1.748 77 C CB -0.816 27.059 27.740 0.224 0.000 1.977 77 C HN 0.353 nan 8.230 nan 0.000 0.501 78 A N 0.517 123.476 122.820 0.232 0.000 1.930 78 A HA -0.076 4.245 4.320 0.003 0.000 0.217 78 A C 2.070 179.723 177.584 0.116 0.000 1.175 78 A CA 1.345 53.508 52.037 0.210 0.000 0.627 78 A CB -0.528 18.642 19.000 0.283 0.000 0.815 78 A HN 0.591 nan 8.150 nan 0.000 0.443 79 L N -0.817 120.455 121.223 0.083 0.000 2.056 79 L HA -0.179 4.162 4.340 0.003 0.000 0.207 79 L C 3.110 180.000 176.870 0.033 0.000 1.078 79 L CA 1.085 55.951 54.840 0.044 0.000 0.749 79 L CB -0.528 41.554 42.059 0.039 0.000 0.901 79 L HN 0.428 nan 8.230 nan 0.000 0.433 80 A N -0.088 122.753 122.820 0.035 0.000 1.902 80 A HA -0.222 4.099 4.320 0.003 0.000 0.217 80 A C 2.200 179.797 177.584 0.022 0.000 1.181 80 A CA 1.639 53.690 52.037 0.023 0.000 0.623 80 A CB -0.715 18.295 19.000 0.016 0.000 0.818 80 A HN 0.313 nan 8.150 nan 0.000 0.443 81 L N 0.260 121.484 121.223 0.002 0.000 1.989 81 L HA -0.082 4.260 4.340 0.003 0.000 0.211 81 L C 2.411 179.370 176.870 0.149 0.000 1.071 81 L CA 2.555 57.398 54.840 0.005 0.000 0.749 81 L CB -1.180 40.750 42.059 -0.216 0.000 0.890 81 L HN 0.302 nan 8.230 nan 0.000 0.431 82 G N -1.497 107.378 108.800 0.125 0.000 2.422 82 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 82 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 82 G C 1.460 176.344 174.900 -0.027 0.000 1.146 82 G CA 0.827 45.841 45.100 -0.144 0.000 0.769 82 G HN 0.539 nan 8.290 nan 0.000 0.547 83 E N 0.342 120.548 120.200 0.010 0.000 2.051 83 E HA -0.003 4.348 4.350 0.003 0.000 0.192 83 E C 2.923 179.550 176.600 0.045 0.000 0.991 83 E CA 0.850 57.261 56.400 0.017 0.000 0.799 83 E CB -0.161 29.548 29.700 0.015 0.000 0.748 83 E HN 0.404 nan 8.360 nan 0.000 0.449 84 A N 0.750 123.612 122.820 0.070 0.000 1.898 84 A HA -0.178 4.144 4.320 0.003 0.000 0.216 84 A C 1.983 179.637 177.584 0.116 0.000 1.181 84 A CA 1.012 53.094 52.037 0.075 0.000 0.620 84 A CB -0.739 18.302 19.000 0.069 0.000 0.819 84 A HN 0.340 nan 8.150 nan 0.000 0.442 85 F N 0.850 120.809 119.950 0.014 0.000 2.095 85 F HA -0.210 4.318 4.527 0.003 0.000 0.298 85 F C 2.237 178.028 175.800 -0.014 0.000 1.104 85 F CA 2.400 60.419 58.000 0.032 0.000 1.232 85 F CB -0.183 38.881 39.000 0.106 0.000 0.987 85 F HN 0.227 nan 8.300 nan 0.000 0.475 86 K N 0.409 120.864 120.400 0.092 0.000 2.032 86 K HA -0.229 4.092 4.320 0.003 0.000 0.209 86 K C 2.166 178.715 176.600 -0.085 0.000 1.048 86 K CA 1.838 58.104 56.287 -0.036 0.000 0.927 86 K CB -0.172 32.328 32.500 0.000 0.000 0.712 86 K HN 0.253 nan 8.250 nan 0.000 0.441 87 K N -0.048 120.325 120.400 -0.045 0.000 2.026 87 K HA -0.116 4.205 4.320 0.003 0.000 0.208 87 K C 2.164 178.718 176.600 -0.077 0.000 1.048 87 K CA 1.305 57.563 56.287 -0.048 0.000 0.929 87 K CB -0.177 32.310 32.500 -0.022 0.000 0.713 87 K HN 0.224 nan 8.250 nan 0.000 0.439 88 A N 1.139 123.904 122.820 -0.092 0.000 1.933 88 A HA -0.152 4.170 4.320 0.003 0.000 0.218 88 A C 2.001 179.481 177.584 -0.174 0.000 1.175 88 A CA 1.134 53.103 52.037 -0.113 0.000 0.628 88 A CB -0.442 18.498 19.000 -0.100 0.000 0.814 88 A HN 0.156 nan 8.150 nan 0.000 0.444 89 L N -0.825 120.235 121.223 -0.271 0.000 2.191 89 L HA 0.040 4.381 4.340 0.003 0.000 0.212 89 L C 2.004 178.776 176.870 -0.164 0.000 1.103 89 L CA 1.364 56.032 54.840 -0.288 0.000 0.769 89 L CB -1.451 40.374 42.059 -0.390 0.000 0.908 89 L HN 0.649 nan 8.230 nan 0.000 0.438 90 G N -0.013 108.712 108.800 -0.126 0.000 2.690 90 G HA2 -0.508 3.454 3.960 0.003 0.000 0.334 90 G HA3 -0.508 3.454 3.960 0.003 0.000 0.334 90 G C 0.976 175.832 174.900 -0.074 0.000 1.250 90 G CA 1.006 46.056 45.100 -0.083 0.000 0.994 90 G HN 0.458 nan 8.290 nan 0.000 0.549 91 E N 1.231 121.394 120.200 -0.062 0.000 2.268 91 E HA 0.162 4.514 4.350 0.003 0.000 0.195 91 E C 1.516 178.083 176.600 -0.055 0.000 0.995 91 E CA 0.930 57.299 56.400 -0.051 0.000 0.836 91 E CB -0.246 29.430 29.700 -0.040 0.000 0.763 91 E HN 0.793 nan 8.360 nan 0.000 0.491 92 R N 0.501 120.958 120.500 -0.071 0.000 3.641 92 R HA -0.184 4.157 4.340 0.003 0.000 0.286 92 R C -0.791 175.479 176.300 -0.050 0.000 1.153 92 R CA 0.835 56.892 56.100 -0.071 0.000 0.775 92 R CB -2.079 28.178 30.300 -0.071 0.000 1.215 92 R HN 0.270 nan 8.270 nan 0.000 0.474 93 K N 0.618 120.992 120.400 -0.043 0.000 2.234 93 K HA 0.333 4.654 4.320 0.003 0.000 0.282 93 K C 1.216 177.800 176.600 -0.027 0.000 1.039 93 K CA 0.459 56.729 56.287 -0.030 0.000 0.928 93 K CB 1.403 33.888 32.500 -0.026 0.000 1.039 93 K HN 0.329 nan 8.250 nan 0.000 0.470 94 G N 2.288 111.078 108.800 -0.017 0.000 2.148 94 G HA2 -0.262 3.700 3.960 0.003 0.000 0.254 94 G HA3 -0.262 3.700 3.960 0.003 0.000 0.254 94 G C 0.235 175.128 174.900 -0.011 0.000 0.981 94 G CA 0.501 45.594 45.100 -0.011 0.000 0.670 94 G HN 0.726 nan 8.290 nan 0.000 0.528 95 I N -3.030 117.530 120.570 -0.016 0.000 2.713 95 I HA 0.662 4.834 4.170 0.003 0.000 0.300 95 I C 1.466 177.588 176.117 0.008 0.000 1.009 95 I CA -0.670 60.622 61.300 -0.013 0.000 1.305 95 I CB 1.007 38.989 38.000 -0.030 0.000 1.430 95 I HN -0.095 nan 8.210 nan 0.000 0.546 96 K N 1.491 121.901 120.400 0.017 0.000 2.283 96 K HA -0.125 4.196 4.320 0.003 0.000 0.202 96 K C 1.630 178.275 176.600 0.076 0.000 1.048 96 K CA 1.582 57.898 56.287 0.048 0.000 0.948 96 K CB -0.040 32.479 32.500 0.033 0.000 0.742 96 K HN 0.836 nan 8.250 nan 0.000 0.458 97 R N -2.021 118.487 120.500 0.013 0.000 1.706 97 R HA -0.280 4.062 4.340 0.003 0.000 0.091 97 R C -0.782 175.439 176.300 -0.131 0.000 0.932 97 R CA 1.903 57.955 56.100 -0.080 0.000 1.944 97 R CB -1.311 28.903 30.300 -0.143 0.000 0.506 97 R HN 0.208 nan 8.270 nan 0.000 0.707 98 Y N 0.048 120.381 120.300 0.054 0.000 2.323 98 Y HA 0.613 5.164 4.550 0.002 0.000 0.331 98 Y C 0.911 176.812 175.900 0.001 0.000 1.092 98 Y CA 0.396 58.546 58.100 0.085 0.000 1.150 98 Y CB 2.137 40.685 38.460 0.147 0.000 1.200 98 Y HN 0.370 nan 8.280 nan 0.000 0.472 99 G N 2.240 111.126 108.800 0.143 0.000 2.659 99 G HA2 0.642 4.604 3.960 0.003 0.000 0.296 99 G HA3 0.642 4.604 3.960 0.003 0.000 0.296 99 G C -2.181 172.701 174.900 -0.029 0.000 1.369 99 G CA -0.819 44.209 45.100 -0.120 0.000 0.937 99 G HN 0.555 nan 8.290 nan 0.000 0.485 100 Y N -1.583 118.765 120.300 0.080 0.000 2.592 100 Y HA 0.868 5.420 4.550 0.003 0.000 0.334 100 Y C -0.224 175.696 175.900 0.034 0.000 1.136 100 Y CA -1.429 56.693 58.100 0.037 0.000 1.042 100 Y CB 1.352 39.829 38.460 0.028 0.000 1.325 100 Y HN 1.234 nan 8.280 nan 0.000 0.457 101 A N 0.974 123.870 122.820 0.127 0.000 2.601 101 A HA 0.783 5.105 4.320 0.003 0.000 0.291 101 A C -2.604 174.975 177.584 -0.009 0.000 1.075 101 A CA -0.971 51.131 52.037 0.109 0.000 0.671 101 A CB 1.187 20.222 19.000 0.059 0.000 1.277 101 A HN 0.725 nan 8.150 nan 0.000 0.417 102 Y N -0.411 119.930 120.300 0.068 0.000 2.485 102 Y HA 0.710 5.261 4.550 0.002 0.000 0.345 102 Y C 0.404 176.316 175.900 0.021 0.000 0.998 102 Y CA 0.130 58.257 58.100 0.045 0.000 1.059 102 Y CB 2.612 41.095 38.460 0.039 0.000 1.234 102 Y HN 1.149 nan 8.280 nan 0.000 0.461 103 A N 4.799 127.714 122.820 0.159 0.000 2.408 103 A HA 0.737 5.059 4.320 0.003 0.000 0.295 103 A C -3.153 174.472 177.584 0.068 0.000 1.040 103 A CA -1.662 50.419 52.037 0.072 0.000 0.707 103 A CB 1.675 20.685 19.000 0.017 0.000 1.235 103 A HN 0.364 nan 8.150 nan 0.000 0.418 104 P HA 0.704 nan 4.420 nan 0.000 0.287 104 P C -1.414 175.877 177.300 -0.016 0.000 1.290 104 P CA -0.661 62.453 63.100 0.023 0.000 0.889 104 P CB 2.173 33.881 31.700 0.013 0.000 1.190 105 L N 1.833 123.031 121.223 -0.041 0.000 2.617 105 L HA 0.331 4.673 4.340 0.003 0.000 0.259 105 L C -0.098 176.643 176.870 -0.214 0.000 0.995 105 L CA 0.324 55.087 54.840 -0.127 0.000 0.899 105 L CB -0.174 41.817 42.059 -0.113 0.000 1.181 105 L HN 0.389 nan 8.230 nan 0.000 0.437 106 D N 1.679 121.977 120.400 -0.170 0.000 3.899 106 D HA -0.322 4.319 4.640 0.003 0.000 0.146 106 D C 1.061 177.331 176.300 -0.050 0.000 0.820 106 D CA 1.896 55.822 54.000 -0.123 0.000 1.056 106 D CB -0.311 40.378 40.800 -0.185 0.000 0.474 106 D HN 0.744 nan 8.370 nan 0.000 0.457 107 E N 1.980 122.179 120.200 -0.002 0.000 2.358 107 E HA 0.003 4.355 4.350 0.003 0.000 0.195 107 E C 0.302 176.936 176.600 0.057 0.000 1.010 107 E CA 0.620 57.048 56.400 0.047 0.000 0.856 107 E CB -0.033 29.719 29.700 0.086 0.000 0.795 107 E HN 0.246 nan 8.360 nan 0.000 0.504 108 S N 0.378 116.115 115.700 0.061 0.000 2.610 108 S HA 0.532 5.004 4.470 0.003 0.000 0.273 108 S C -0.476 174.158 174.600 0.056 0.000 1.274 108 S CA -0.630 57.615 58.200 0.075 0.000 1.023 108 S CB 1.004 64.277 63.200 0.123 0.000 0.962 108 S HN 0.318 nan 8.310 nan 0.000 0.523 109 L N 2.162 123.427 121.223 0.070 0.000 2.516 109 L HA 0.606 4.948 4.340 0.003 0.000 0.267 109 L C -0.972 175.962 176.870 0.108 0.000 0.957 109 L CA 0.187 55.086 54.840 0.098 0.000 0.860 109 L CB 1.790 43.914 42.059 0.110 0.000 1.265 109 L HN 0.627 nan 8.230 nan 0.000 0.403 110 S N 3.947 119.709 115.700 0.103 0.000 2.599 110 S HA 0.770 5.241 4.470 0.003 0.000 0.294 110 S C -1.141 173.437 174.600 -0.036 0.000 1.094 110 S CA -0.768 57.457 58.200 0.042 0.000 0.931 110 S CB 2.385 65.594 63.200 0.015 0.000 1.093 110 S HN 0.671 nan 8.310 nan 0.000 0.488 111 R N 0.576 120.978 120.500 -0.163 0.000 2.686 111 R HA 0.786 5.127 4.340 0.003 0.000 0.286 111 R C -1.676 174.507 176.300 -0.196 0.000 0.969 111 R CA -0.650 55.204 56.100 -0.410 0.000 0.898 111 R CB 1.477 31.352 30.300 -0.709 0.000 1.183 111 R HN 0.754 nan 8.270 nan 0.000 0.456 112 A N 3.194 125.921 122.820 -0.154 0.000 2.374 112 A HA 0.622 4.943 4.320 0.003 0.000 0.305 112 A C -1.479 176.126 177.584 0.035 0.000 1.053 112 A CA -0.608 51.414 52.037 -0.026 0.000 0.726 112 A CB 2.007 21.004 19.000 -0.004 0.000 1.229 112 A HN 0.403 nan 8.150 nan 0.000 0.431 113 V N 3.389 123.364 119.914 0.101 0.000 2.531 113 V HA 0.593 4.714 4.120 0.003 0.000 0.301 113 V C -0.527 175.690 176.094 0.205 0.000 1.034 113 V CA -0.336 62.063 62.300 0.165 0.000 0.865 113 V CB 1.552 33.430 31.823 0.091 0.000 0.995 113 V HN 0.856 nan 8.190 nan 0.000 0.424 114 I N 3.099 123.799 120.570 0.215 0.000 2.647 114 I HA 0.607 4.779 4.170 0.003 0.000 0.295 114 I C -1.719 174.495 176.117 0.161 0.000 1.078 114 I CA -0.346 61.073 61.300 0.199 0.000 1.048 114 I CB 2.435 40.540 38.000 0.175 0.000 1.239 114 I HN 0.681 nan 8.210 nan 0.000 0.421 115 D N 8.093 128.553 120.400 0.101 0.000 2.462 115 D HA 0.324 4.966 4.640 0.003 0.000 0.245 115 D C -0.517 175.741 176.300 -0.069 0.000 1.122 115 D CA -0.255 53.683 54.000 -0.104 0.000 0.864 115 D CB 1.121 41.855 40.800 -0.110 0.000 1.098 115 D HN 0.408 nan 8.370 nan 0.000 0.541 116 I N 3.292 123.810 120.570 -0.087 0.000 2.268 116 I HA 0.043 4.215 4.170 0.003 0.000 0.298 116 I C 0.844 176.915 176.117 -0.076 0.000 1.185 116 I CA 0.075 61.367 61.300 -0.014 0.000 1.548 116 I CB -0.002 38.020 38.000 0.035 0.000 1.492 116 I HN 0.173 nan 8.210 nan 0.000 0.711 117 S N 2.371 118.034 115.700 -0.062 0.000 3.012 117 S HA 0.412 4.883 4.470 0.003 0.000 0.254 117 S C 0.717 175.302 174.600 -0.025 0.000 1.030 117 S CA -0.303 57.860 58.200 -0.063 0.000 1.053 117 S CB 1.489 64.646 63.200 -0.072 0.000 1.286 117 S HN 0.360 nan 8.310 nan 0.000 0.633 118 S N 0.867 116.557 115.700 -0.017 0.000 2.661 118 S HA 0.425 4.896 4.470 0.003 0.000 0.245 118 S C -0.634 173.964 174.600 -0.004 0.000 1.117 118 S CA -0.399 57.793 58.200 -0.013 0.000 1.091 118 S CB -0.043 63.146 63.200 -0.019 0.000 0.887 118 S HN 0.390 nan 8.310 nan 0.000 0.491 119 R N 2.422 122.932 120.500 0.018 0.000 2.358 119 R HA 0.320 4.662 4.340 0.003 0.000 0.309 119 R C -3.229 173.117 176.300 0.076 0.000 1.026 119 R CA -1.954 54.171 56.100 0.042 0.000 0.909 119 R CB 1.123 31.464 30.300 0.068 0.000 1.153 119 R HN 0.051 nan 8.270 nan 0.000 0.515 120 P HA 0.027 nan 4.420 nan 0.000 0.271 120 P C -1.411 175.915 177.300 0.043 0.000 1.233 120 P CA 0.182 63.273 63.100 -0.015 0.000 0.764 120 P CB 0.294 31.840 31.700 -0.258 0.000 0.825 121 Y N 3.369 123.775 120.300 0.177 0.000 2.521 121 Y HA 0.591 5.142 4.550 0.002 0.000 0.332 121 Y C -1.717 174.421 175.900 0.397 0.000 1.121 121 Y CA -0.991 57.258 58.100 0.248 0.000 1.037 121 Y CB 1.556 40.090 38.460 0.124 0.000 1.330 121 Y HN 0.233 nan 8.280 nan 0.000 0.452 122 F N 6.642 126.713 119.950 0.202 0.000 2.588 122 F HA 0.726 5.255 4.527 0.003 0.000 0.318 122 F C -2.148 173.645 175.800 -0.010 0.000 1.155 122 F CA -0.876 57.174 58.000 0.083 0.000 0.967 122 F CB 1.205 40.182 39.000 -0.039 0.000 1.236 122 F HN 0.280 nan 8.300 nan 0.000 0.455 123 M N 6.568 125.589 119.600 -0.965 0.000 2.464 123 M HA 0.611 5.093 4.480 0.003 0.000 0.308 123 M C -0.865 174.852 176.300 -0.972 0.000 1.127 123 M CA -0.567 54.263 55.300 -0.784 0.000 0.913 123 M CB 1.262 33.478 32.600 -0.640 0.000 1.689 123 M HN 0.854 nan 8.290 nan 0.000 0.445 124 C N 1.068 120.017 119.300 -0.585 0.000 3.288 124 C HA 0.827 5.289 4.460 0.003 0.000 0.318 124 C C -1.274 173.687 174.990 -0.049 0.000 1.356 124 C CA -0.658 58.163 59.018 -0.328 0.000 1.359 124 C CB 2.091 29.663 27.740 -0.280 0.000 1.688 124 C HN 1.056 nan 8.230 nan 0.000 0.467 125 H N 1.331 120.343 119.070 -0.096 0.000 3.108 125 H HA 0.686 5.244 4.556 0.002 0.000 0.301 125 H C -1.606 173.664 175.328 -0.096 0.000 1.139 125 H CA -0.428 55.579 56.048 -0.068 0.000 1.552 125 H CB 0.463 30.193 29.762 -0.054 0.000 1.663 125 H HN 0.779 nan 8.280 nan 0.000 0.517 126 L N 6.836 127.798 121.223 -0.435 0.000 2.417 126 L HA 0.387 4.728 4.340 0.003 0.000 0.259 126 L C -2.262 174.254 176.870 -0.590 0.000 1.023 126 L CA -1.786 52.726 54.840 -0.546 0.000 0.901 126 L CB 1.821 43.646 42.059 -0.391 0.000 1.227 126 L HN 0.528 nan 8.230 nan 0.000 0.454 127 P HA 0.190 nan 4.420 nan 0.000 0.231 127 P C -0.287 176.858 177.300 -0.258 0.000 1.811 127 P CA -0.219 62.675 63.100 -0.344 0.000 1.051 127 P CB -0.300 31.237 31.700 -0.271 0.000 1.951 128 F N 0.970 120.872 119.950 -0.079 0.000 2.485 128 F HA 0.142 4.671 4.527 0.003 0.000 0.327 128 F C 2.073 177.843 175.800 -0.050 0.000 1.203 128 F CA 0.719 58.683 58.000 -0.061 0.000 1.295 128 F CB 0.313 39.270 39.000 -0.071 0.000 1.191 128 F HN 0.154 nan 8.300 nan 0.000 0.588 129 T N -2.588 112.073 114.554 0.179 0.000 3.058 129 T HA 0.298 4.649 4.350 0.003 0.000 0.278 129 T C 0.453 175.180 174.700 0.045 0.000 0.974 129 T CA -0.416 61.731 62.100 0.079 0.000 0.893 129 T CB 0.192 69.090 68.868 0.050 0.000 1.138 129 T HN 0.519 nan 8.240 nan 0.000 0.529 130 R N 0.503 121.023 120.500 0.032 0.000 3.024 130 R HA 0.556 4.897 4.340 0.003 0.000 0.224 130 R C 1.058 177.325 176.300 -0.055 0.000 1.490 130 R CA -0.451 55.636 56.100 -0.021 0.000 1.057 130 R CB 1.045 31.318 30.300 -0.045 0.000 1.723 130 R HN 0.115 nan 8.270 nan 0.000 0.520 131 E N -0.173 119.977 120.200 -0.084 0.000 2.244 131 E HA 0.107 4.458 4.350 0.003 0.000 0.196 131 E C -0.561 175.938 176.600 -0.168 0.000 0.939 131 E CA 0.419 56.757 56.400 -0.103 0.000 0.884 131 E CB 0.550 30.205 29.700 -0.074 0.000 0.850 131 E HN 0.305 nan 8.360 nan 0.000 0.481 132 K N 0.385 120.675 120.400 -0.184 0.000 2.443 132 K HA 0.419 4.740 4.320 0.003 0.000 0.251 132 K C -1.569 174.829 176.600 -0.336 0.000 0.972 132 K CA -0.781 55.357 56.287 -0.249 0.000 0.833 132 K CB 3.040 35.435 32.500 -0.176 0.000 1.317 132 K HN -0.083 nan 8.250 nan 0.000 0.441 133 V N 2.405 122.001 119.914 -0.529 0.000 2.304 133 V HA 0.478 4.599 4.120 0.003 0.000 0.278 133 V C 0.518 176.120 176.094 -0.820 0.000 1.018 133 V CA 0.895 62.664 62.300 -0.886 0.000 0.814 133 V CB -0.123 30.819 31.823 -1.468 0.000 1.021 133 V HN 1.021 nan 8.190 nan 0.000 0.440 134 G N 5.742 114.349 108.800 -0.322 0.000 2.634 134 G HA2 -0.405 3.557 3.960 0.003 0.000 0.318 134 G HA3 -0.405 3.557 3.960 0.003 0.000 0.318 134 G C 0.878 175.726 174.900 -0.086 0.000 1.207 134 G CA 0.900 45.967 45.100 -0.055 0.000 0.987 134 G HN 0.731 nan 8.290 nan 0.000 0.547 135 D N 0.134 120.527 120.400 -0.012 0.000 2.269 135 D HA 0.017 4.658 4.640 0.003 0.000 0.208 135 D C 1.041 177.315 176.300 -0.042 0.000 0.963 135 D CA 0.956 54.955 54.000 -0.002 0.000 0.864 135 D CB 0.002 40.832 40.800 0.050 0.000 0.936 135 D HN 0.326 nan 8.370 nan 0.000 0.505 136 L N 0.538 121.710 121.223 -0.084 0.000 2.342 136 L HA 0.355 4.697 4.340 0.003 0.000 0.271 136 L C -0.499 176.237 176.870 -0.224 0.000 1.008 136 L CA -0.365 54.411 54.840 -0.107 0.000 0.818 136 L CB 1.618 43.684 42.059 0.011 0.000 1.296 136 L HN -0.279 nan 8.230 nan 0.000 0.427 137 S N 1.281 116.871 115.700 -0.183 0.000 2.533 137 S HA 0.115 4.587 4.470 0.003 0.000 0.282 137 S C 1.514 175.920 174.600 -0.324 0.000 1.304 137 S CA 0.278 58.345 58.200 -0.221 0.000 1.063 137 S CB 0.485 63.594 63.200 -0.151 0.000 0.881 137 S HN 0.876 nan 8.310 nan 0.000 0.493 138 T N 2.269 116.562 114.554 -0.434 0.000 2.746 138 T HA -0.115 4.236 4.350 0.003 0.000 0.267 138 T C 1.496 175.879 174.700 -0.529 0.000 1.039 138 T CA 1.390 63.053 62.100 -0.729 0.000 1.142 138 T CB -0.583 67.783 68.868 -0.836 0.000 0.866 138 T HN 0.639 nan 8.240 nan 0.000 0.444 139 E N 0.523 120.537 120.200 -0.310 0.000 2.267 139 E HA -0.044 4.307 4.350 0.003 0.000 0.197 139 E C 1.866 178.206 176.600 -0.434 0.000 0.998 139 E CA 0.712 56.954 56.400 -0.264 0.000 0.830 139 E CB -0.557 29.028 29.700 -0.192 0.000 0.751 139 E HN 0.422 nan 8.360 nan 0.000 0.491 140 M N -0.917 118.487 119.600 -0.326 0.000 2.419 140 M HA -0.005 4.477 4.480 0.003 0.000 0.264 140 M C 1.675 177.893 176.300 -0.137 0.000 1.082 140 M CA 0.484 55.634 55.300 -0.250 0.000 1.119 140 M CB -0.125 32.403 32.600 -0.121 0.000 1.398 140 M HN 0.021 nan 8.290 nan 0.000 0.453 141 V N -0.224 119.622 119.914 -0.114 0.000 2.233 141 V HA -0.324 3.797 4.120 0.003 0.000 0.247 141 V C 2.428 178.596 176.094 0.124 0.000 1.050 141 V CA 2.202 64.553 62.300 0.086 0.000 1.010 141 V CB -1.412 30.518 31.823 0.178 0.000 0.637 141 V HN 0.681 nan 8.190 nan 0.000 0.444 142 S N -0.367 115.410 115.700 0.129 0.000 2.383 142 S HA -0.319 4.152 4.470 0.003 0.000 0.229 142 S C 1.896 176.573 174.600 0.130 0.000 1.030 142 S CA 1.978 60.301 58.200 0.205 0.000 1.002 142 S CB -0.742 62.614 63.200 0.259 0.000 0.829 142 S HN 0.704 nan 8.310 nan 0.000 0.467 143 H N 2.013 121.070 119.070 -0.021 0.000 2.357 143 H HA 0.184 4.741 4.556 0.002 0.000 0.301 143 H C 2.137 177.376 175.328 -0.148 0.000 1.082 143 H CA 1.295 57.281 56.048 -0.103 0.000 1.342 143 H CB -0.756 28.977 29.762 -0.049 0.000 1.389 143 H HN 0.379 nan 8.280 nan 0.000 0.511 144 L N -0.210 121.059 121.223 0.077 0.000 2.046 144 L HA -0.142 4.200 4.340 0.003 0.000 0.208 144 L C 2.443 179.319 176.870 0.010 0.000 1.077 144 L CA 0.862 55.763 54.840 0.102 0.000 0.747 144 L CB -0.538 41.651 42.059 0.216 0.000 0.896 144 L HN 0.166 nan 8.230 nan 0.000 0.432 145 L N -0.567 120.576 121.223 -0.133 0.000 2.083 145 L HA -0.234 4.107 4.340 0.003 0.000 0.209 145 L C 2.756 179.121 176.870 -0.842 0.000 1.083 145 L CA 1.261 55.878 54.840 -0.370 0.000 0.752 145 L CB -0.494 41.340 42.059 -0.374 0.000 0.899 145 L HN 0.387 nan 8.230 nan 0.000 0.433 146 Q N -0.254 118.841 119.800 -1.175 0.000 2.079 146 Q HA -0.187 4.155 4.340 0.003 0.000 0.200 146 Q C 2.319 177.821 176.000 -0.830 0.000 0.974 146 Q CA 1.939 56.943 55.803 -1.332 0.000 0.840 146 Q CB 0.101 28.261 28.738 -0.964 0.000 0.898 146 Q HN 0.414 nan 8.270 nan 0.000 0.430 147 S N 0.441 115.873 115.700 -0.447 0.000 2.359 147 S HA -0.160 4.312 4.470 0.003 0.000 0.224 147 S C 1.423 175.966 174.600 -0.095 0.000 1.035 147 S CA 1.298 59.379 58.200 -0.198 0.000 1.018 147 S CB -0.505 62.662 63.200 -0.056 0.000 0.876 147 S HN 0.501 nan 8.310 nan 0.000 0.448 148 F N 2.658 122.496 119.950 -0.188 0.000 2.075 148 F HA -0.119 4.410 4.527 0.002 0.000 0.297 148 F C 2.336 178.075 175.800 -0.103 0.000 1.113 148 F CA 1.173 59.086 58.000 -0.145 0.000 1.218 148 F CB -0.923 37.974 39.000 -0.172 0.000 0.984 148 F HN 0.165 nan 8.300 nan 0.000 0.472 149 A N 0.293 122.963 122.820 -0.249 0.000 1.877 149 A HA -0.158 4.163 4.320 0.003 0.000 0.216 149 A C 2.146 179.760 177.584 0.051 0.000 1.186 149 A CA 1.734 53.685 52.037 -0.144 0.000 0.620 149 A CB -1.434 17.622 19.000 0.094 0.000 0.822 149 A HN 0.429 nan 8.150 nan 0.000 0.443 150 F N 0.093 119.939 119.950 -0.173 0.000 2.075 150 F HA -0.075 4.454 4.527 0.002 0.000 0.297 150 F C 2.907 178.623 175.800 -0.141 0.000 1.113 150 F CA 0.432 58.358 58.000 -0.123 0.000 1.218 150 F CB -1.304 37.634 39.000 -0.103 0.000 0.984 150 F HN 0.281 nan 8.300 nan 0.000 0.472 151 A N -0.191 122.648 122.820 0.032 0.000 1.933 151 A HA -0.017 4.305 4.320 0.003 0.000 0.218 151 A C 2.366 179.884 177.584 -0.110 0.000 1.175 151 A CA 1.774 53.784 52.037 -0.045 0.000 0.628 151 A CB -1.161 17.806 19.000 -0.055 0.000 0.814 151 A HN 0.282 nan 8.150 nan 0.000 0.444 152 A N -1.794 120.869 122.820 -0.261 0.000 2.119 152 A HA 0.380 4.702 4.320 0.003 0.000 0.216 152 A C 1.887 179.434 177.584 -0.061 0.000 1.152 152 A CA 1.315 53.225 52.037 -0.212 0.000 0.708 152 A CB -0.937 17.704 19.000 -0.597 0.000 0.805 152 A HN 1.935 nan 8.150 nan 0.000 0.460 153 G N -0.858 107.909 108.800 -0.054 0.000 2.176 153 G HA2 -0.095 3.867 3.960 0.003 0.000 0.252 153 G HA3 -0.095 3.867 3.960 0.003 0.000 0.252 153 G C 0.297 175.210 174.900 0.021 0.000 1.024 153 G CA 0.705 45.795 45.100 -0.016 0.000 0.755 153 G HN 1.751 nan 8.290 nan 0.000 0.507 154 V N -3.510 116.431 119.914 0.045 0.000 2.994 154 V HA 0.943 5.065 4.120 0.003 0.000 0.318 154 V C 0.379 176.577 176.094 0.174 0.000 1.085 154 V CA -0.445 61.913 62.300 0.097 0.000 0.998 154 V CB 2.030 33.923 31.823 0.117 0.000 1.063 154 V HN 0.307 nan 8.190 nan 0.000 0.447 155 T N 4.180 118.849 114.554 0.191 0.000 2.749 155 T HA 0.678 5.029 4.350 0.003 0.000 0.287 155 T C -0.752 174.130 174.700 0.303 0.000 0.970 155 T CA 0.024 62.292 62.100 0.279 0.000 0.980 155 T CB 0.666 69.672 68.868 0.230 0.000 0.924 155 T HN 0.830 nan 8.240 nan 0.000 0.456 156 L N 4.283 125.721 121.223 0.357 0.000 2.436 156 L HA 0.498 4.840 4.340 0.003 0.000 0.268 156 L C -1.256 175.734 176.870 0.199 0.000 0.974 156 L CA -0.424 54.624 54.840 0.346 0.000 0.826 156 L CB 1.614 43.920 42.059 0.412 0.000 1.291 156 L HN 0.658 nan 8.230 nan 0.000 0.406 157 H N 6.349 125.463 119.070 0.073 0.000 2.589 157 H HA 0.536 5.093 4.556 0.002 0.000 0.335 157 H C -1.035 174.265 175.328 -0.046 0.000 1.019 157 H CA -0.715 55.297 56.048 -0.059 0.000 1.213 157 H CB 2.186 31.926 29.762 -0.036 0.000 1.472 157 H HN 0.386 nan 8.280 nan 0.000 0.508 158 I N 3.597 124.152 120.570 -0.025 0.000 2.406 158 I HA 0.205 4.376 4.170 0.003 0.000 0.290 158 I C -0.322 175.787 176.117 -0.014 0.000 0.999 158 I CA -0.398 60.904 61.300 0.004 0.000 1.124 158 I CB 1.943 39.979 38.000 0.060 0.000 1.289 158 I HN 0.552 nan 8.210 nan 0.000 0.441 159 D N 3.852 124.248 120.400 -0.007 0.000 2.788 159 D HA 0.117 4.759 4.640 0.003 0.000 0.247 159 D C -0.487 175.832 176.300 0.031 0.000 1.236 159 D CA -0.185 53.838 54.000 0.037 0.000 0.898 159 D CB 2.643 43.469 40.800 0.042 0.000 1.401 159 D HN 0.342 nan 8.370 nan 0.000 0.549 160 S N 2.648 118.368 115.700 0.034 0.000 2.481 160 S HA 0.150 4.621 4.470 0.003 0.000 0.276 160 S C 1.497 176.163 174.600 0.109 0.000 1.247 160 S CA -0.544 57.659 58.200 0.004 0.000 1.053 160 S CB 0.189 63.304 63.200 -0.141 0.000 0.925 160 S HN 0.313 nan 8.310 nan 0.000 0.491 161 I N 4.738 125.366 120.570 0.098 0.000 2.494 161 I HA 0.136 4.307 4.170 0.003 0.000 0.250 161 I C 1.185 177.355 176.117 0.089 0.000 1.112 161 I CA 0.982 62.352 61.300 0.117 0.000 1.438 161 I CB -0.942 37.151 38.000 0.157 0.000 1.111 161 I HN 0.745 nan 8.210 nan 0.000 0.431 162 R N -0.154 120.387 120.500 0.068 0.000 2.690 162 R HA 0.666 5.007 4.340 0.003 0.000 0.269 162 R C -0.830 175.495 176.300 0.041 0.000 1.037 162 R CA -0.782 55.349 56.100 0.050 0.000 0.877 162 R CB 1.486 31.814 30.300 0.048 0.000 1.255 162 R HN 0.017 nan 8.270 nan 0.000 0.467 163 G N 0.572 109.394 108.800 0.036 0.000 2.402 163 G HA2 0.276 4.237 3.960 0.003 0.000 0.301 163 G HA3 0.276 4.237 3.960 0.003 0.000 0.301 163 G C -1.066 173.860 174.900 0.043 0.000 1.615 163 G CA -0.603 44.527 45.100 0.050 0.000 0.889 163 G HN 0.628 nan 8.290 nan 0.000 0.647 164 E N -0.321 119.923 120.200 0.073 0.000 2.444 164 E HA 0.086 4.438 4.350 0.003 0.000 0.203 164 E C 0.779 177.411 176.600 0.053 0.000 0.847 164 E CA -0.427 56.006 56.400 0.054 0.000 1.142 164 E CB 0.461 30.194 29.700 0.056 0.000 1.125 164 E HN 0.350 nan 8.360 nan 0.000 0.521 165 N N 1.791 120.529 118.700 0.063 0.000 2.430 165 N HA 0.024 4.766 4.740 0.003 0.000 0.265 165 N C 0.182 175.741 175.510 0.082 0.000 1.100 165 N CA 0.136 53.179 53.050 -0.012 0.000 0.961 165 N CB 0.636 38.961 38.487 -0.270 0.000 1.075 165 N HN 0.106 nan 8.380 nan 0.000 0.478 166 N N 2.710 121.485 118.700 0.125 0.000 2.205 166 N HA -0.166 4.576 4.740 0.003 0.000 0.186 166 N C 0.736 176.384 175.510 0.230 0.000 1.015 166 N CA 1.215 54.419 53.050 0.256 0.000 0.862 166 N CB -0.188 38.416 38.487 0.195 0.000 0.986 166 N HN 0.654 nan 8.380 nan 0.000 0.429 167 H N -0.165 118.909 119.070 0.007 0.000 2.357 167 H HA 0.032 4.590 4.556 0.002 0.000 0.301 167 H C 1.779 177.293 175.328 0.310 0.000 1.082 167 H CA 1.382 57.481 56.048 0.086 0.000 1.342 167 H CB -0.204 29.565 29.762 0.011 0.000 1.389 167 H HN 0.500 nan 8.280 nan 0.000 0.511 168 H N -0.757 118.492 119.070 0.299 0.000 2.389 168 H HA -0.053 4.505 4.556 0.002 0.000 0.299 168 H C 2.080 177.518 175.328 0.183 0.000 1.081 168 H CA 0.894 57.069 56.048 0.211 0.000 1.345 168 H CB 0.192 30.040 29.762 0.142 0.000 1.393 168 H HN 0.242 nan 8.280 nan 0.000 0.520 169 I N 0.760 121.507 120.570 0.296 0.000 2.179 169 I HA -0.262 3.910 4.170 0.003 0.000 0.242 169 I C 2.819 179.078 176.117 0.236 0.000 1.088 169 I CA 0.870 62.260 61.300 0.150 0.000 1.357 169 I CB -0.296 37.672 38.000 -0.053 0.000 1.051 169 I HN 0.284 nan 8.210 nan 0.000 0.409 170 A N 0.444 123.536 122.820 0.454 0.000 1.865 170 A HA -0.299 4.022 4.320 0.003 0.000 0.217 170 A C 2.298 180.183 177.584 0.502 0.000 1.191 170 A CA 2.221 54.616 52.037 0.597 0.000 0.623 170 A CB -0.761 18.673 19.000 0.724 0.000 0.826 170 A HN 0.515 nan 8.150 nan 0.000 0.444 171 E N 0.269 120.708 120.200 0.398 0.000 2.106 171 E HA -0.161 4.190 4.350 0.003 0.000 0.192 171 E C 2.119 178.833 176.600 0.190 0.000 0.984 171 E CA 1.549 58.088 56.400 0.232 0.000 0.806 171 E CB -0.142 29.659 29.700 0.168 0.000 0.750 171 E HN 0.733 nan 8.360 nan 0.000 0.458 172 S N 0.266 116.070 115.700 0.173 0.000 2.402 172 S HA -0.071 4.400 4.470 0.003 0.000 0.229 172 S C 2.175 176.826 174.600 0.085 0.000 1.021 172 S CA 0.823 59.084 58.200 0.101 0.000 0.974 172 S CB -0.208 63.044 63.200 0.087 0.000 0.800 172 S HN 0.377 nan 8.310 nan 0.000 0.484 173 A N 1.079 123.961 122.820 0.103 0.000 1.898 173 A HA 0.173 4.495 4.320 0.003 0.000 0.216 173 A C 1.904 179.455 177.584 -0.056 0.000 1.181 173 A CA 1.155 53.197 52.037 0.009 0.000 0.620 173 A CB -1.060 17.934 19.000 -0.011 0.000 0.819 173 A HN 0.511 nan 8.150 nan 0.000 0.442 174 F N 0.171 120.134 119.950 0.022 0.000 2.186 174 F HA -0.096 4.433 4.527 0.003 0.000 0.299 174 F C 2.343 178.133 175.800 -0.015 0.000 1.090 174 F CA 1.820 59.810 58.000 -0.016 0.000 1.307 174 F CB -0.083 38.884 39.000 -0.055 0.000 1.019 174 F HN 0.111 nan 8.300 nan 0.000 0.489 175 K N -0.119 120.371 120.400 0.149 0.000 2.057 175 K HA -0.121 4.201 4.320 0.003 0.000 0.206 175 K C 2.315 178.934 176.600 0.032 0.000 1.050 175 K CA 1.123 57.453 56.287 0.071 0.000 0.935 175 K CB -0.424 32.054 32.500 -0.037 0.000 0.715 175 K HN 0.213 nan 8.250 nan 0.000 0.439 176 A N 1.307 124.136 122.820 0.014 0.000 1.902 176 A HA -0.159 4.163 4.320 0.003 0.000 0.217 176 A C 2.066 179.647 177.584 -0.006 0.000 1.181 176 A CA 1.216 53.251 52.037 -0.002 0.000 0.623 176 A CB -0.526 18.458 19.000 -0.027 0.000 0.818 176 A HN 0.274 nan 8.150 nan 0.000 0.443 177 L N -0.164 121.041 121.223 -0.031 0.000 2.083 177 L HA -0.054 4.288 4.340 0.003 0.000 0.209 177 L C 2.557 179.417 176.870 -0.016 0.000 1.083 177 L CA 2.224 57.037 54.840 -0.045 0.000 0.752 177 L CB -0.895 41.072 42.059 -0.155 0.000 0.899 177 L HN 0.328 nan 8.230 nan 0.000 0.433 178 A N -0.249 122.579 122.820 0.014 0.000 1.877 178 A HA -0.163 4.159 4.320 0.003 0.000 0.216 178 A C 2.259 179.885 177.584 0.071 0.000 1.186 178 A CA 2.073 54.141 52.037 0.052 0.000 0.620 178 A CB -0.959 18.118 19.000 0.128 0.000 0.822 178 A HN 0.520 nan 8.150 nan 0.000 0.443 179 L N -0.871 120.392 121.223 0.066 0.000 2.093 179 L HA -0.170 4.172 4.340 0.003 0.000 0.208 179 L C 3.075 179.966 176.870 0.035 0.000 1.085 179 L CA 0.974 55.848 54.840 0.057 0.000 0.755 179 L CB -0.598 41.488 42.059 0.045 0.000 0.904 179 L HN 0.446 nan 8.230 nan 0.000 0.435 180 A N 0.393 123.231 122.820 0.030 0.000 1.873 180 A HA -0.164 4.158 4.320 0.003 0.000 0.215 180 A C 2.238 179.850 177.584 0.048 0.000 1.186 180 A CA 1.411 53.462 52.037 0.022 0.000 0.616 180 A CB -0.605 18.424 19.000 0.049 0.000 0.823 180 A HN 0.311 nan 8.150 nan 0.000 0.442 181 I N -1.026 119.592 120.570 0.079 0.000 2.179 181 I HA -0.274 3.898 4.170 0.003 0.000 0.242 181 I C 2.726 178.924 176.117 0.135 0.000 1.088 181 I CA 1.745 63.132 61.300 0.146 0.000 1.357 181 I CB -0.270 37.815 38.000 0.143 0.000 1.051 181 I HN 0.385 nan 8.210 nan 0.000 0.409 182 R N 0.816 121.374 120.500 0.097 0.000 2.083 182 R HA -0.252 4.089 4.340 0.003 0.000 0.237 182 R C 2.418 178.745 176.300 0.044 0.000 1.137 182 R CA 1.977 58.125 56.100 0.080 0.000 0.951 182 R CB -0.273 30.072 30.300 0.076 0.000 0.851 182 R HN 0.285 nan 8.270 nan 0.000 0.434 183 M N -0.178 119.430 119.600 0.013 0.000 2.067 183 M HA -0.140 4.342 4.480 0.003 0.000 0.260 183 M C 2.166 178.457 176.300 -0.014 0.000 1.069 183 M CA 2.216 57.497 55.300 -0.032 0.000 1.117 183 M CB -0.166 32.361 32.600 -0.122 0.000 1.334 183 M HN 0.302 nan 8.290 nan 0.000 0.407 184 A N 0.830 123.657 122.820 0.012 0.000 1.933 184 A HA -0.149 4.173 4.320 0.003 0.000 0.218 184 A C 1.976 179.583 177.584 0.037 0.000 1.175 184 A CA 1.854 53.913 52.037 0.036 0.000 0.628 184 A CB -1.214 17.831 19.000 0.074 0.000 0.814 184 A HN 0.828 nan 8.150 nan 0.000 0.444 185 I N -1.466 119.137 120.570 0.056 0.000 3.578 185 I HA 0.083 4.255 4.170 0.003 0.000 0.295 185 I C 0.872 176.985 176.117 -0.007 0.000 1.280 185 I CA 0.373 61.684 61.300 0.018 0.000 1.347 185 I CB -0.442 37.576 38.000 0.029 0.000 1.051 185 I HN 0.232 nan 8.210 nan 0.000 0.460 186 S N 1.868 117.569 115.700 0.001 0.000 2.568 186 S HA 0.342 4.813 4.470 0.003 0.000 0.282 186 S C 0.164 174.754 174.600 -0.016 0.000 1.338 186 S CA -0.538 57.654 58.200 -0.012 0.000 1.045 186 S CB 1.066 64.261 63.200 -0.007 0.000 0.873 186 S HN 0.440 nan 8.310 nan 0.000 0.516 187 R N 0.000 120.486 120.500 -0.024 0.000 2.786 187 R HA 0.000 4.342 4.340 0.003 0.000 0.208 187 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 187 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535