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 2hwd_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVYITPGS GQFMTTDDMQ SPCALPWYHP TKEISIPGEV KNLIEMCQVD DATA SEQUENCE TLIPVNNVGN NVGNVSMYTV QLGNQTGMAQ KVFSIKVDIT STPLATTLIG DATA SEQUENCE EIASYYTHWT GSLRFSFMFC GTANTTLKLL LAYTPPGIDE PTTRKDAMLG DATA SEQUENCE THVVWDVGLQ STISLVVPWV SASHFRLTAD NKYSMAGYIT CWYQTNLVVP DATA SEQUENCE PSTPQTADML CFVSACKDFC LRMARDTDLH IQSGPIEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 L N 2.454 123.684 121.223 0.012 0.000 2.745 2 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 2 L C -1.657 175.226 176.870 0.021 0.000 1.156 2 L CA -0.756 54.093 54.840 0.015 0.000 0.982 2 L CB 0.305 42.373 42.059 0.015 0.000 1.295 2 L HN 0.186 nan 8.230 nan 0.000 0.483 3 P HA 0.042 nan 4.420 nan 0.000 0.260 3 P C -0.462 176.867 177.300 0.048 0.000 1.207 3 P CA 0.212 63.332 63.100 0.033 0.000 0.780 3 P CB 0.750 32.468 31.700 0.030 0.000 0.789 4 V N 4.928 124.876 119.914 0.058 0.000 2.960 4 V HA 0.574 4.694 4.120 -0.000 0.000 0.315 4 V C -1.443 174.732 176.094 0.135 0.000 1.087 4 V CA -0.877 61.473 62.300 0.083 0.000 0.982 4 V CB 2.163 34.019 31.823 0.054 0.000 1.039 4 V HN 0.361 nan 8.190 nan 0.000 0.437 5 Y N 4.675 124.975 120.300 0.000 0.000 2.361 5 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 5 Y C -0.499 175.401 175.900 0.001 0.000 0.965 5 Y CA -1.144 56.956 58.100 0.000 0.000 1.091 5 Y CB 1.440 39.900 38.460 0.000 0.000 1.182 5 Y HN 0.550 nan 8.280 nan 0.000 0.450 6 I N 5.956 126.484 120.570 -0.070 0.000 2.337 6 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 6 I C 0.558 176.651 176.117 -0.041 0.000 1.046 6 I CA -0.173 61.104 61.300 -0.038 0.000 1.324 6 I CB 1.133 39.082 38.000 -0.085 0.000 1.409 6 I HN 0.698 nan 8.210 nan 0.000 0.494 7 T N 7.182 121.804 114.554 0.112 0.000 2.909 7 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 7 T C -2.445 172.298 174.700 0.072 0.000 1.005 7 T CA -1.804 60.394 62.100 0.162 0.000 1.084 7 T CB 1.012 69.973 68.868 0.155 0.000 0.975 7 T HN 0.209 nan 8.240 nan 0.000 0.509 8 P HA 0.311 nan 4.420 nan 0.000 0.264 8 P C 0.640 177.963 177.300 0.037 0.000 1.229 8 P CA 0.516 63.643 63.100 0.044 0.000 0.780 8 P CB 0.255 31.987 31.700 0.054 0.000 0.808 9 G N 1.799 110.614 108.800 0.026 0.000 2.672 9 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.197 9 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.197 9 G C 0.405 175.319 174.900 0.024 0.000 0.995 9 G CA -0.266 44.847 45.100 0.021 0.000 0.754 9 G HN 0.608 nan 8.290 nan 0.000 0.505 10 S N 0.694 116.408 115.700 0.024 0.000 2.537 10 S HA 0.438 4.908 4.470 -0.000 0.000 0.286 10 S C 1.752 176.365 174.600 0.021 0.000 1.299 10 S CA 1.907 60.120 58.200 0.022 0.000 1.067 10 S CB 0.363 63.572 63.200 0.016 0.000 0.864 10 S HN 2.150 nan 8.310 nan 0.000 0.494 11 G N 3.168 111.985 108.800 0.029 0.000 2.234 11 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 11 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 11 G C 0.227 175.161 174.900 0.057 0.000 0.987 11 G CA 0.609 45.729 45.100 0.033 0.000 0.625 11 G HN 1.002 nan 8.290 nan 0.000 0.532 12 Q N -0.649 119.188 119.800 0.061 0.000 2.700 12 Q HA 0.624 4.964 4.340 -0.000 0.000 0.191 12 Q C -0.322 175.781 176.000 0.172 0.000 1.134 12 Q CA -0.146 55.711 55.803 0.089 0.000 1.193 12 Q CB 0.640 29.407 28.738 0.049 0.000 1.250 12 Q HN 0.890 nan 8.270 nan 0.000 0.670 13 F N 0.085 120.032 119.950 -0.006 0.000 2.588 13 F HA 0.540 5.067 4.527 -0.000 0.000 0.318 13 F C -1.673 174.123 175.800 -0.007 0.000 1.155 13 F CA -1.039 56.957 58.000 -0.007 0.000 0.967 13 F CB 2.093 41.088 39.000 -0.008 0.000 1.236 13 F HN 0.661 nan 8.300 nan 0.000 0.455 14 M N 5.313 124.469 119.600 -0.740 0.000 2.259 14 M HA 0.204 4.684 4.480 -0.000 0.000 0.304 14 M C 0.376 176.178 176.300 -0.831 0.000 1.019 14 M CA -0.425 54.483 55.300 -0.654 0.000 0.922 14 M CB 2.267 34.701 32.600 -0.277 0.000 1.600 14 M HN 0.812 nan 8.290 nan 0.000 0.433 15 T N 0.966 115.106 114.554 -0.691 0.000 3.163 15 T HA 0.011 4.361 4.350 -0.000 0.000 0.260 15 T C 0.685 175.256 174.700 -0.214 0.000 1.156 15 T CA 1.281 63.130 62.100 -0.418 0.000 1.072 15 T CB -0.259 68.441 68.868 -0.280 0.000 0.937 15 T HN 0.698 nan 8.240 nan 0.000 0.528 16 T N 2.108 116.535 114.554 -0.212 0.000 3.584 16 T HA 0.302 4.652 4.350 -0.000 0.000 0.259 16 T C -1.465 173.181 174.700 -0.090 0.000 1.009 16 T CA -0.769 61.260 62.100 -0.118 0.000 1.103 16 T CB -0.197 68.606 68.868 -0.107 0.000 1.099 16 T HN 0.579 nan 8.240 nan 0.000 0.539 17 D N -0.512 119.841 120.400 -0.078 0.000 2.575 17 D HA 0.436 5.075 4.640 -0.000 0.000 0.236 17 D C -1.037 175.256 176.300 -0.010 0.000 1.075 17 D CA -0.681 53.294 54.000 -0.041 0.000 0.860 17 D CB 1.266 42.040 40.800 -0.043 0.000 1.475 17 D HN -0.114 nan 8.370 nan 0.000 0.474 18 D N 1.165 121.560 120.400 -0.007 0.000 2.412 18 D HA 0.494 5.134 4.640 -0.000 0.000 0.224 18 D C -1.071 175.234 176.300 0.008 0.000 1.093 18 D CA -0.206 53.795 54.000 0.001 0.000 0.850 18 D CB 0.475 41.273 40.800 -0.003 0.000 1.046 18 D HN 0.362 nan 8.370 nan 0.000 0.507 19 M N 1.476 121.086 119.600 0.017 0.000 2.520 19 M HA 0.250 4.730 4.480 -0.000 0.000 0.283 19 M C -0.734 175.577 176.300 0.018 0.000 1.237 19 M CA -0.621 54.691 55.300 0.019 0.000 0.885 19 M CB 2.602 35.220 32.600 0.030 0.000 1.727 19 M HN 0.103 nan 8.290 nan 0.000 0.468 20 Q N 0.674 120.480 119.800 0.010 0.000 2.312 20 Q HA 0.758 5.098 4.340 -0.000 0.000 0.236 20 Q C -0.956 175.044 176.000 0.001 0.000 0.965 20 Q CA -0.711 55.094 55.803 0.003 0.000 0.894 20 Q CB 1.296 30.032 28.738 -0.003 0.000 1.225 20 Q HN 0.680 nan 8.270 nan 0.000 0.478 21 S N -0.120 115.575 115.700 -0.007 0.000 2.546 21 S HA 0.471 4.941 4.470 -0.000 0.000 0.272 21 S C -2.731 171.853 174.600 -0.027 0.000 1.140 21 S CA -1.476 56.716 58.200 -0.014 0.000 0.920 21 S CB 0.843 64.038 63.200 -0.010 0.000 1.083 21 S HN 0.417 nan 8.310 nan 0.000 0.476 22 P HA 0.132 nan 4.420 nan 0.000 0.260 22 P C -0.312 176.956 177.300 -0.053 0.000 1.172 22 P CA -0.302 62.769 63.100 -0.048 0.000 0.760 22 P CB -0.118 31.553 31.700 -0.048 0.000 0.773 23 C N 4.023 123.283 119.300 -0.066 0.000 2.349 23 C HA 0.665 5.125 4.460 -0.000 0.000 0.348 23 C C 0.849 175.794 174.990 -0.075 0.000 1.223 23 C CA -0.529 58.452 59.018 -0.062 0.000 1.746 23 C CB -1.471 26.236 27.740 -0.054 0.000 2.360 23 C HN 0.777 nan 8.230 nan 0.000 0.533 24 A N 5.757 128.539 122.820 -0.063 0.000 2.429 24 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 24 A C 0.888 178.435 177.584 -0.062 0.000 1.088 24 A CA 0.098 52.099 52.037 -0.059 0.000 0.784 24 A CB -0.052 18.914 19.000 -0.056 0.000 1.038 24 A HN 1.735 nan 8.150 nan 0.000 0.501 25 L N -1.140 120.059 121.223 -0.040 0.000 3.487 25 L HA -0.110 4.230 4.340 -0.000 0.000 0.450 25 L C -2.169 174.714 176.870 0.022 0.000 1.290 25 L CA -0.401 54.425 54.840 -0.023 0.000 0.874 25 L CB -1.988 39.994 42.059 -0.129 0.000 1.804 25 L HN 0.574 nan 8.230 nan 0.000 0.831 26 P HA -0.012 nan 4.420 nan 0.000 0.272 26 P C 0.395 177.754 177.300 0.099 0.000 1.223 26 P CA 0.412 63.369 63.100 -0.239 0.000 0.784 26 P CB 0.340 31.598 31.700 -0.737 0.000 0.923 27 W N -1.065 120.292 121.300 0.095 0.000 4.543 27 W HA -0.206 4.454 4.660 -0.000 0.000 0.375 27 W C -0.668 175.953 176.519 0.170 0.000 1.434 27 W CA 0.198 57.602 57.345 0.100 0.000 0.818 27 W CB -2.521 26.980 29.460 0.068 0.000 2.575 27 W HN 0.472 nan 8.180 nan 0.000 1.345 28 Y N 1.219 121.623 120.300 0.173 0.000 2.352 28 Y HA 0.526 5.076 4.550 -0.000 0.000 0.339 28 Y C 0.039 176.035 175.900 0.161 0.000 0.992 28 Y CA -1.203 56.987 58.100 0.151 0.000 1.100 28 Y CB 0.891 39.407 38.460 0.093 0.000 1.192 28 Y HN 0.090 nan 8.280 nan 0.000 0.458 29 H N 7.683 126.547 119.070 -0.344 0.000 2.690 29 H HA 0.469 5.025 4.556 -0.000 0.000 0.280 29 H C -2.457 172.518 175.328 -0.589 0.000 1.138 29 H CA -2.664 53.194 56.048 -0.315 0.000 1.241 29 H CB 0.409 30.085 29.762 -0.142 0.000 1.394 29 H HN 0.534 nan 8.280 nan 0.000 0.489 30 P HA -0.005 nan 4.420 nan 0.000 0.267 30 P C 0.171 177.174 177.300 -0.495 0.000 1.200 30 P CA -0.134 62.599 63.100 -0.611 0.000 0.772 30 P CB 0.482 32.037 31.700 -0.242 0.000 0.855 31 T N 1.292 115.679 114.554 -0.278 0.000 2.939 31 T HA 0.036 4.386 4.350 -0.000 0.000 0.312 31 T C 0.586 175.182 174.700 -0.174 0.000 1.064 31 T CA -0.151 61.847 62.100 -0.171 0.000 1.136 31 T CB -0.087 68.738 68.868 -0.070 0.000 1.035 31 T HN 0.503 nan 8.240 nan 0.000 0.538 32 K N 3.680 123.999 120.400 -0.136 0.000 2.234 32 K HA 0.119 4.439 4.320 -0.000 0.000 0.251 32 K C 0.127 176.688 176.600 -0.066 0.000 1.011 32 K CA -0.156 56.071 56.287 -0.100 0.000 0.889 32 K CB 0.372 32.844 32.500 -0.047 0.000 1.011 32 K HN 0.651 nan 8.250 nan 0.000 0.505 33 E N 2.704 122.876 120.200 -0.047 0.000 2.103 33 E HA 0.168 4.518 4.350 -0.000 0.000 0.254 33 E C -0.135 176.453 176.600 -0.019 0.000 0.940 33 E CA -0.769 55.612 56.400 -0.031 0.000 0.771 33 E CB 0.164 29.848 29.700 -0.028 0.000 1.153 33 E HN 0.621 nan 8.360 nan 0.000 0.428 34 I N 0.453 121.013 120.570 -0.017 0.000 3.194 34 I HA 0.167 4.337 4.170 -0.000 0.000 0.283 34 I C 0.596 176.708 176.117 -0.009 0.000 1.199 34 I CA -0.619 60.675 61.300 -0.011 0.000 1.328 34 I CB 0.952 38.947 38.000 -0.009 0.000 1.404 34 I HN 0.242 nan 8.210 nan 0.000 0.618 35 S N 2.983 118.679 115.700 -0.007 0.000 2.531 35 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 35 S C -0.502 174.095 174.600 -0.006 0.000 1.305 35 S CA -0.308 57.889 58.200 -0.006 0.000 1.058 35 S CB -0.437 62.760 63.200 -0.005 0.000 0.899 35 S HN 0.434 nan 8.310 nan 0.000 0.493 36 I N 6.512 127.078 120.570 -0.006 0.000 2.534 36 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 36 I C -2.223 173.890 176.117 -0.006 0.000 1.094 36 I CA -1.782 59.515 61.300 -0.006 0.000 1.055 36 I CB 2.196 40.192 38.000 -0.006 0.000 1.225 36 I HN 0.476 nan 8.210 nan 0.000 0.435 37 P HA 0.330 nan 4.420 nan 0.000 0.270 37 P C 0.095 177.391 177.300 -0.007 0.000 1.242 37 P CA 0.206 63.302 63.100 -0.006 0.000 0.768 37 P CB 0.457 32.154 31.700 -0.006 0.000 0.820 38 G N 2.390 111.185 108.800 -0.008 0.000 3.405 38 G HA2 0.042 4.001 3.960 -0.000 0.000 0.676 38 G HA3 0.042 4.001 3.960 -0.000 0.000 0.676 38 G C -0.745 174.150 174.900 -0.009 0.000 1.039 38 G CA -0.453 44.642 45.100 -0.009 0.000 0.855 38 G HN 0.851 nan 8.290 nan 0.000 0.443 39 E N 1.158 121.353 120.200 -0.009 0.000 2.293 39 E HA 0.751 5.101 4.350 -0.000 0.000 0.270 39 E C -0.117 176.478 176.600 -0.009 0.000 0.879 39 E CA -1.186 55.209 56.400 -0.008 0.000 0.756 39 E CB 2.394 32.090 29.700 -0.008 0.000 1.208 39 E HN 0.634 nan 8.360 nan 0.000 0.428 40 V N 2.955 122.864 119.914 -0.008 0.000 2.973 40 V HA 0.413 4.532 4.120 -0.000 0.000 0.314 40 V C 0.578 176.668 176.094 -0.006 0.000 1.066 40 V CA -0.697 61.599 62.300 -0.008 0.000 1.021 40 V CB 1.538 33.356 31.823 -0.007 0.000 1.076 40 V HN 0.878 nan 8.190 nan 0.000 0.462 41 K N 0.643 121.041 120.400 -0.004 0.000 2.589 41 K HA 0.294 4.614 4.320 -0.000 0.000 0.218 41 K C -0.309 176.292 176.600 0.003 0.000 1.468 41 K CA -0.110 56.176 56.287 -0.002 0.000 1.002 41 K CB 0.817 33.315 32.500 -0.003 0.000 1.200 41 K HN 0.657 nan 8.250 nan 0.000 0.614 42 N N 0.743 119.446 118.700 0.005 0.000 2.493 42 N HA 0.250 4.990 4.740 -0.000 0.000 0.279 42 N C 0.468 175.990 175.510 0.020 0.000 1.082 42 N CA -0.251 52.807 53.050 0.013 0.000 0.963 42 N CB 1.495 39.988 38.487 0.010 0.000 1.627 42 N HN -0.180 nan 8.380 nan 0.000 0.499 43 L N 1.895 123.139 121.223 0.036 0.000 2.064 43 L HA -0.253 4.086 4.340 -0.000 0.000 0.216 43 L C 2.080 178.978 176.870 0.047 0.000 1.077 43 L CA 1.338 56.211 54.840 0.054 0.000 0.766 43 L CB -0.468 41.650 42.059 0.099 0.000 0.890 43 L HN 0.715 nan 8.230 nan 0.000 0.435 44 I N 0.515 121.116 120.570 0.053 0.000 2.103 44 I HA -0.424 3.746 4.170 -0.000 0.000 0.241 44 I C 2.304 178.425 176.117 0.006 0.000 1.036 44 I CA 2.013 63.347 61.300 0.058 0.000 1.300 44 I CB -0.382 37.654 38.000 0.060 0.000 1.010 44 I HN 0.323 nan 8.210 nan 0.000 0.406 45 E N -0.196 120.002 120.200 -0.003 0.000 2.113 45 E HA -0.332 4.018 4.350 -0.000 0.000 0.210 45 E C 2.199 178.776 176.600 -0.039 0.000 1.040 45 E CA 2.311 58.697 56.400 -0.023 0.000 0.847 45 E CB -0.481 29.209 29.700 -0.016 0.000 0.755 45 E HN 0.608 nan 8.360 nan 0.000 0.459 46 M N 0.038 119.623 119.600 -0.026 0.000 2.279 46 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 46 M C 2.254 178.517 176.300 -0.062 0.000 1.062 46 M CA 0.782 56.063 55.300 -0.032 0.000 1.099 46 M CB -0.216 32.382 32.600 -0.004 0.000 1.394 46 M HN 0.253 nan 8.290 nan 0.000 0.426 47 C N 0.050 119.303 119.300 -0.078 0.000 2.514 47 C HA -0.033 4.427 4.460 -0.000 0.000 0.271 47 C C 2.303 177.137 174.990 -0.260 0.000 1.399 47 C CA 0.451 59.364 59.018 -0.175 0.000 1.765 47 C CB -0.893 26.748 27.740 -0.166 0.000 1.893 47 C HN 0.548 nan 8.230 nan 0.000 0.531 48 Q N 0.151 119.845 119.800 -0.175 0.000 2.319 48 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 48 Q C -0.022 175.880 176.000 -0.163 0.000 0.896 48 Q CA 0.312 56.006 55.803 -0.182 0.000 0.942 48 Q CB 0.487 29.149 28.738 -0.126 0.000 1.083 48 Q HN 0.428 nan 8.270 nan 0.000 0.510 49 V N 2.896 122.725 119.914 -0.141 0.000 2.407 49 V HA 0.083 4.203 4.120 -0.000 0.000 0.278 49 V C -0.536 175.478 176.094 -0.133 0.000 1.037 49 V CA -1.023 61.203 62.300 -0.122 0.000 0.900 49 V CB 1.129 32.902 31.823 -0.084 0.000 0.983 49 V HN 0.240 nan 8.190 nan 0.000 0.459 50 D N 2.773 123.084 120.400 -0.149 0.000 2.343 50 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 50 D C 0.372 176.672 176.300 0.000 0.000 1.187 50 D CA -0.295 53.633 54.000 -0.121 0.000 0.875 50 D CB 0.734 41.408 40.800 -0.209 0.000 1.136 50 D HN 0.615 nan 8.370 nan 0.000 0.469 51 T N -0.214 114.342 114.554 0.003 0.000 2.902 51 T HA 0.482 4.832 4.350 -0.000 0.000 0.283 51 T C 0.426 175.124 174.700 -0.003 0.000 1.009 51 T CA -1.148 60.949 62.100 -0.004 0.000 1.051 51 T CB 0.960 69.799 68.868 -0.047 0.000 0.999 51 T HN 0.308 nan 8.240 nan 0.000 0.474 52 L N 1.849 122.979 121.223 -0.155 0.000 2.417 52 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 52 L C 0.014 176.661 176.870 -0.370 0.000 1.158 52 L CA -0.733 53.860 54.840 -0.412 0.000 0.819 52 L CB 0.537 42.190 42.059 -0.677 0.000 1.112 52 L HN 0.567 nan 8.230 nan 0.000 0.458 53 I N 3.944 124.347 120.570 -0.279 0.000 2.339 53 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 53 I C -2.204 173.999 176.117 0.144 0.000 0.994 53 I CA -2.245 59.032 61.300 -0.038 0.000 1.191 53 I CB 1.523 39.577 38.000 0.090 0.000 1.343 53 I HN 0.285 nan 8.210 nan 0.000 0.458 54 P HA -0.003 nan 4.420 nan 0.000 0.271 54 P C 0.274 177.685 177.300 0.185 0.000 1.233 54 P CA 0.307 63.655 63.100 0.413 0.000 0.764 54 P CB 1.529 33.388 31.700 0.265 0.000 0.825 55 V N 2.879 122.858 119.914 0.110 0.000 3.294 55 V HA 0.202 4.322 4.120 -0.000 0.000 0.255 55 V C 0.826 176.933 176.094 0.022 0.000 1.528 55 V CA 0.477 62.816 62.300 0.065 0.000 1.086 55 V CB -0.409 31.431 31.823 0.029 0.000 0.906 55 V HN 0.339 nan 8.190 nan 0.000 0.433 56 N N 2.288 120.985 118.700 -0.005 0.000 2.906 56 N HA 0.059 4.799 4.740 -0.000 0.000 0.282 56 N C 0.849 176.347 175.510 -0.020 0.000 1.293 56 N CA 0.168 53.205 53.050 -0.023 0.000 1.059 56 N CB -0.773 37.692 38.487 -0.037 0.000 1.388 56 N HN 0.576 nan 8.380 nan 0.000 0.533 57 N N 0.557 119.259 118.700 0.003 0.000 2.801 57 N HA -0.082 4.658 4.740 -0.000 0.000 0.202 57 N C -0.852 174.661 175.510 0.004 0.000 1.584 57 N CA 0.061 53.118 53.050 0.011 0.000 0.950 57 N CB 0.192 38.707 38.487 0.046 0.000 1.206 57 N HN 0.066 nan 8.380 nan 0.000 0.466 58 V N 0.359 120.268 119.914 -0.009 0.000 2.417 58 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 58 V C 1.462 177.546 176.094 -0.018 0.000 1.024 58 V CA -0.474 61.821 62.300 -0.009 0.000 0.861 58 V CB 0.993 32.813 31.823 -0.004 0.000 0.985 58 V HN 0.386 nan 8.190 nan 0.000 0.436 59 G N 4.536 113.328 108.800 -0.012 0.000 2.787 59 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.374 59 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.374 59 G C 1.364 176.251 174.900 -0.021 0.000 1.003 59 G CA 1.448 46.540 45.100 -0.014 0.000 0.833 59 G HN 0.925 nan 8.290 nan 0.000 0.824 60 N N 1.648 120.335 118.700 -0.021 0.000 2.289 60 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 60 N C 1.992 177.481 175.510 -0.036 0.000 1.016 60 N CA 1.930 54.965 53.050 -0.025 0.000 0.872 60 N CB -0.559 37.916 38.487 -0.020 0.000 0.973 60 N HN 0.763 nan 8.380 nan 0.000 0.433 61 N N 0.053 118.729 118.700 -0.040 0.000 2.069 61 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 61 N C 1.849 177.308 175.510 -0.085 0.000 1.031 61 N CA 1.639 54.655 53.050 -0.057 0.000 0.852 61 N CB 0.069 38.525 38.487 -0.051 0.000 1.018 61 N HN -0.009 nan 8.380 nan 0.000 0.423 62 V N 0.584 120.452 119.914 -0.078 0.000 2.236 62 V HA -0.301 3.819 4.120 -0.000 0.000 0.255 62 V C 2.191 178.224 176.094 -0.103 0.000 1.068 62 V CA 2.249 64.495 62.300 -0.090 0.000 1.044 62 V CB -1.209 30.582 31.823 -0.054 0.000 0.653 62 V HN 0.544 nan 8.190 nan 0.000 0.448 63 G N -0.719 108.037 108.800 -0.073 0.000 2.776 63 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 63 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 63 G C 0.852 175.702 174.900 -0.083 0.000 1.145 63 G CA 0.238 45.297 45.100 -0.070 0.000 0.791 63 G HN 0.495 nan 8.290 nan 0.000 0.530 64 N N -0.855 117.783 118.700 -0.102 0.000 2.645 64 N HA 0.236 4.976 4.740 -0.000 0.000 0.308 64 N C 1.721 177.135 175.510 -0.161 0.000 1.335 64 N CA 0.374 53.364 53.050 -0.101 0.000 0.909 64 N CB 1.354 39.795 38.487 -0.077 0.000 1.109 64 N HN -0.020 nan 8.380 nan 0.000 0.555 65 V N -0.640 119.195 119.914 -0.133 0.000 2.690 65 V HA -0.001 4.119 4.120 -0.000 0.000 0.240 65 V C 1.970 177.960 176.094 -0.173 0.000 1.078 65 V CA 1.676 63.884 62.300 -0.153 0.000 1.102 65 V CB -0.793 31.023 31.823 -0.012 0.000 0.800 65 V HN 0.686 nan 8.190 nan 0.000 0.479 66 S N 1.906 117.552 115.700 -0.090 0.000 2.441 66 S HA -0.451 4.019 4.470 -0.000 0.000 0.249 66 S C 1.972 176.521 174.600 -0.084 0.000 1.097 66 S CA 2.576 60.742 58.200 -0.058 0.000 1.080 66 S CB -1.308 61.860 63.200 -0.053 0.000 0.914 66 S HN 0.760 nan 8.310 nan 0.000 0.464 67 M N -0.338 119.148 119.600 -0.190 0.000 2.693 67 M HA -0.184 4.296 4.480 -0.000 0.000 0.252 67 M C 0.562 176.740 176.300 -0.204 0.000 1.068 67 M CA 1.608 56.757 55.300 -0.253 0.000 1.042 67 M CB -0.279 32.073 32.600 -0.414 0.000 1.363 67 M HN 0.401 nan 8.290 nan 0.000 0.512 68 Y N -0.945 119.324 120.300 -0.052 0.000 2.467 68 Y HA 0.221 4.771 4.550 -0.000 0.000 0.259 68 Y C 1.405 177.249 175.900 -0.093 0.000 1.084 68 Y CA 0.153 58.208 58.100 -0.075 0.000 1.275 68 Y CB -0.236 38.176 38.460 -0.079 0.000 1.208 68 Y HN 0.207 nan 8.280 nan 0.000 0.511 69 T N -1.500 113.106 114.554 0.087 0.000 2.944 69 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 69 T C -0.615 174.072 174.700 -0.022 0.000 1.010 69 T CA -0.670 61.444 62.100 0.023 0.000 1.025 69 T CB 2.287 71.170 68.868 0.025 0.000 1.079 69 T HN -0.248 nan 8.240 nan 0.000 0.516 70 V N 3.007 122.896 119.914 -0.041 0.000 2.462 70 V HA 0.313 4.433 4.120 -0.000 0.000 0.288 70 V C -0.258 175.824 176.094 -0.021 0.000 1.020 70 V CA -0.922 61.324 62.300 -0.091 0.000 0.857 70 V CB 1.395 33.069 31.823 -0.250 0.000 1.013 70 V HN 1.069 nan 8.190 nan 0.000 0.431 71 Q N 4.881 124.683 119.800 0.004 0.000 2.267 71 Q HA 0.678 5.018 4.340 -0.000 0.000 0.255 71 Q C -1.273 174.772 176.000 0.074 0.000 0.923 71 Q CA -0.742 55.089 55.803 0.047 0.000 0.925 71 Q CB 1.578 30.342 28.738 0.043 0.000 1.195 71 Q HN 0.471 nan 8.270 nan 0.000 0.417 72 L N 3.430 124.725 121.223 0.120 0.000 2.265 72 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 72 L C 0.712 177.698 176.870 0.192 0.000 1.058 72 L CA 0.346 55.293 54.840 0.179 0.000 0.809 72 L CB 1.082 43.233 42.059 0.153 0.000 1.179 72 L HN 0.920 nan 8.230 nan 0.000 0.429 73 G N 2.265 111.191 108.800 0.210 0.000 2.641 73 G HA2 0.240 4.200 3.960 -0.000 0.000 0.239 73 G HA3 0.240 4.200 3.960 -0.000 0.000 0.239 73 G C 0.568 175.491 174.900 0.038 0.000 1.402 73 G CA -0.372 44.793 45.100 0.108 0.000 1.046 73 G HN 0.649 nan 8.290 nan 0.000 0.565 74 N N -0.757 117.930 118.700 -0.022 0.000 2.063 74 N HA 0.104 4.844 4.740 -0.000 0.000 0.192 74 N C 0.025 175.430 175.510 -0.174 0.000 1.071 74 N CA 0.978 53.988 53.050 -0.068 0.000 0.858 74 N CB -0.175 38.284 38.487 -0.048 0.000 1.050 74 N HN 0.396 nan 8.380 nan 0.000 0.434 75 Q N -0.559 119.131 119.800 -0.182 0.000 2.336 75 Q HA -0.129 4.211 4.340 -0.000 0.000 0.332 75 Q C 0.567 176.464 176.000 -0.171 0.000 1.265 75 Q CA 0.688 56.344 55.803 -0.244 0.000 0.828 75 Q CB -1.582 26.840 28.738 -0.526 0.000 0.984 75 Q HN 0.643 nan 8.270 nan 0.000 0.317 76 T N -0.864 113.627 114.554 -0.105 0.000 2.708 76 T HA 0.059 4.409 4.350 -0.000 0.000 0.266 76 T C 1.179 175.839 174.700 -0.067 0.000 1.037 76 T CA 1.028 63.086 62.100 -0.070 0.000 1.146 76 T CB -0.243 68.597 68.868 -0.046 0.000 0.865 76 T HN 0.712 nan 8.240 nan 0.000 0.435 77 G N 0.650 109.409 108.800 -0.068 0.000 2.611 77 G HA2 0.518 4.478 3.960 -0.000 0.000 0.273 77 G HA3 0.518 4.478 3.960 -0.000 0.000 0.273 77 G C -0.585 174.271 174.900 -0.074 0.000 1.305 77 G CA -0.702 44.367 45.100 -0.051 0.000 1.010 77 G HN 0.603 nan 8.290 nan 0.000 0.509 78 M N -1.633 117.942 119.600 -0.042 0.000 2.631 78 M HA 0.483 4.963 4.480 -0.000 0.000 0.288 78 M C 0.522 176.832 176.300 0.017 0.000 1.260 78 M CA 0.192 55.471 55.300 -0.035 0.000 0.842 78 M CB 2.141 34.723 32.600 -0.029 0.000 1.743 78 M HN 1.653 nan 8.290 nan 0.000 0.461 79 A N 1.435 124.287 122.820 0.053 0.000 2.816 79 A HA -0.225 4.095 4.320 -0.000 0.000 0.270 79 A C -0.043 177.674 177.584 0.222 0.000 1.413 79 A CA 1.578 53.681 52.037 0.110 0.000 0.866 79 A CB -2.267 16.755 19.000 0.037 0.000 1.032 79 A HN 0.849 nan 8.150 nan 0.000 0.642 80 Q N -0.093 119.829 119.800 0.203 0.000 2.443 80 Q HA 0.558 4.897 4.340 -0.000 0.000 0.232 80 Q C 0.302 176.570 176.000 0.446 0.000 1.026 80 Q CA 0.742 56.700 55.803 0.258 0.000 0.924 80 Q CB 0.433 29.222 28.738 0.084 0.000 1.256 80 Q HN 0.555 nan 8.270 nan 0.000 0.519 81 K N 0.552 121.087 120.400 0.225 0.000 2.118 81 K HA 0.351 4.671 4.320 -0.000 0.000 0.267 81 K C -0.371 176.129 176.600 -0.168 0.000 0.991 81 K CA -0.516 55.621 56.287 -0.250 0.000 0.916 81 K CB 0.892 32.837 32.500 -0.925 0.000 1.041 81 K HN 0.473 nan 8.250 nan 0.000 0.455 82 V N 3.343 123.076 119.914 -0.301 0.000 2.686 82 V HA 0.242 4.362 4.120 -0.000 0.000 0.213 82 V C 0.241 176.323 176.094 -0.020 0.000 1.163 82 V CA 0.810 63.063 62.300 -0.079 0.000 1.208 82 V CB -0.478 31.322 31.823 -0.038 0.000 0.840 82 V HN 0.851 nan 8.190 nan 0.000 0.505 83 F N -0.729 119.034 119.950 -0.311 0.000 2.790 83 F HA 0.856 5.383 4.527 -0.000 0.000 0.337 83 F C -0.474 175.180 175.800 -0.244 0.000 1.163 83 F CA -0.943 56.921 58.000 -0.227 0.000 0.997 83 F CB 1.227 40.154 39.000 -0.121 0.000 1.437 83 F HN 0.195 nan 8.300 nan 0.000 0.512 84 S N 0.468 116.012 115.700 -0.261 0.000 2.565 84 S HA 0.854 5.324 4.470 -0.000 0.000 0.269 84 S C -1.313 173.345 174.600 0.095 0.000 1.153 84 S CA -0.292 57.747 58.200 -0.269 0.000 0.835 84 S CB 1.628 64.703 63.200 -0.209 0.000 1.122 84 S HN 1.560 nan 8.310 nan 0.000 0.462 85 I N -1.028 119.614 120.570 0.120 0.000 3.093 85 I HA 0.720 4.890 4.170 -0.000 0.000 0.308 85 I C -1.534 174.688 176.117 0.175 0.000 1.303 85 I CA -1.315 60.101 61.300 0.193 0.000 0.975 85 I CB 2.261 40.414 38.000 0.255 0.000 1.286 85 I HN 0.890 nan 8.210 nan 0.000 0.459 86 K N 2.135 122.617 120.400 0.137 0.000 2.203 86 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 86 K C -0.066 176.560 176.600 0.043 0.000 0.944 86 K CA -0.921 55.366 56.287 0.000 0.000 0.829 86 K CB 2.417 34.786 32.500 -0.218 0.000 1.125 86 K HN 0.465 nan 8.250 nan 0.000 0.430 87 V N 0.350 120.289 119.914 0.041 0.000 2.759 87 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 87 V C 0.064 176.223 176.094 0.109 0.000 1.080 87 V CA 1.140 63.533 62.300 0.155 0.000 1.101 87 V CB -0.933 31.048 31.823 0.264 0.000 0.698 87 V HN 0.813 nan 8.190 nan 0.000 0.477 88 D N 2.369 122.807 120.400 0.063 0.000 2.551 88 D HA -0.021 4.619 4.640 -0.000 0.000 0.248 88 D C 1.566 177.828 176.300 -0.064 0.000 1.238 88 D CA 0.252 54.276 54.000 0.041 0.000 1.236 88 D CB -0.360 40.485 40.800 0.076 0.000 1.133 88 D HN 0.585 nan 8.370 nan 0.000 0.504 89 I N -1.426 119.005 120.570 -0.232 0.000 3.217 89 I HA -0.259 3.911 4.170 -0.000 0.000 0.294 89 I C 0.054 176.092 176.117 -0.130 0.000 1.260 89 I CA 0.904 62.064 61.300 -0.234 0.000 1.393 89 I CB -1.317 36.393 38.000 -0.483 0.000 1.104 89 I HN -0.019 nan 8.210 nan 0.000 0.543 90 T N -0.732 113.782 114.554 -0.065 0.000 3.393 90 T HA 0.268 4.618 4.350 -0.000 0.000 0.298 90 T C 0.279 174.989 174.700 0.016 0.000 1.004 90 T CA -0.010 62.082 62.100 -0.013 0.000 0.956 90 T CB -0.043 68.832 68.868 0.012 0.000 1.182 90 T HN 0.496 nan 8.240 nan 0.000 0.497 91 S N 1.054 116.768 115.700 0.024 0.000 2.774 91 S HA 0.447 4.917 4.470 -0.000 0.000 0.297 91 S C 0.067 174.704 174.600 0.061 0.000 1.143 91 S CA -0.825 57.401 58.200 0.044 0.000 1.090 91 S CB 0.517 63.745 63.200 0.045 0.000 1.019 91 S HN 0.311 nan 8.310 nan 0.000 0.482 92 T N 3.324 117.912 114.554 0.056 0.000 2.830 92 T HA 0.067 4.417 4.350 -0.000 0.000 0.282 92 T C -1.113 173.636 174.700 0.082 0.000 1.024 92 T CA -0.281 61.858 62.100 0.064 0.000 1.144 92 T CB -0.273 68.625 68.868 0.050 0.000 1.035 92 T HN 0.522 nan 8.240 nan 0.000 0.507 93 P HA -0.020 nan 4.420 nan 0.000 0.220 93 P C 1.731 179.099 177.300 0.113 0.000 1.152 93 P CA 0.464 63.631 63.100 0.111 0.000 0.812 93 P CB 0.177 31.955 31.700 0.129 0.000 0.792 94 L N -0.091 121.204 121.223 0.121 0.000 1.926 94 L HA -0.254 4.086 4.340 -0.000 0.000 0.239 94 L C 2.206 179.112 176.870 0.059 0.000 1.087 94 L CA 1.713 56.612 54.840 0.098 0.000 0.844 94 L CB -1.575 40.542 42.059 0.097 0.000 0.906 94 L HN 0.053 nan 8.230 nan 0.000 0.427 95 A N -0.066 122.775 122.820 0.036 0.000 4.963 95 A HA -0.495 3.825 4.320 -0.000 0.000 0.470 95 A C 1.803 179.409 177.584 0.037 0.000 1.461 95 A CA 3.930 55.983 52.037 0.028 0.000 1.313 95 A CB -2.099 16.919 19.000 0.030 0.000 1.484 95 A HN 0.848 nan 8.150 nan 0.000 0.547 96 T N -1.740 112.842 114.554 0.046 0.000 3.217 96 T HA -0.334 4.016 4.350 -0.000 0.000 0.240 96 T C 1.091 175.823 174.700 0.054 0.000 0.989 96 T CA 2.968 65.103 62.100 0.058 0.000 1.192 96 T CB -2.680 66.236 68.868 0.080 0.000 0.781 96 T HN 2.390 nan 8.240 nan 0.000 0.519 97 T N 0.860 115.438 114.554 0.040 0.000 2.946 97 T HA 0.282 4.632 4.350 -0.000 0.000 0.312 97 T C 1.212 175.915 174.700 0.005 0.000 1.066 97 T CA -0.039 62.066 62.100 0.009 0.000 1.138 97 T CB 0.693 69.549 68.868 -0.020 0.000 1.014 97 T HN 0.190 nan 8.240 nan 0.000 0.544 98 L N 2.599 123.818 121.223 -0.007 0.000 2.103 98 L HA -0.145 4.194 4.340 -0.000 0.000 0.215 98 L C 2.279 179.154 176.870 0.008 0.000 1.080 98 L CA 1.698 56.540 54.840 0.003 0.000 0.764 98 L CB -0.595 41.454 42.059 -0.016 0.000 0.890 98 L HN 0.829 nan 8.230 nan 0.000 0.435 99 I N -1.310 119.241 120.570 -0.033 0.000 2.141 99 I HA -0.191 3.979 4.170 -0.000 0.000 0.236 99 I C 2.418 178.554 176.117 0.033 0.000 1.071 99 I CA 1.484 62.760 61.300 -0.039 0.000 1.345 99 I CB -1.194 36.714 38.000 -0.154 0.000 1.066 99 I HN 0.422 nan 8.210 nan 0.000 0.406 100 G N 0.220 109.023 108.800 0.005 0.000 2.491 100 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 100 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 100 G C 1.451 176.378 174.900 0.045 0.000 1.180 100 G CA 1.139 46.249 45.100 0.016 0.000 0.774 100 G HN 0.333 nan 8.290 nan 0.000 0.562 101 E N 0.207 120.436 120.200 0.049 0.000 2.187 101 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 101 E C 2.319 178.985 176.600 0.109 0.000 1.004 101 E CA 0.941 57.374 56.400 0.055 0.000 0.813 101 E CB -0.261 29.484 29.700 0.074 0.000 0.736 101 E HN 0.594 nan 8.360 nan 0.000 0.468 102 I N -0.742 119.941 120.570 0.189 0.000 2.272 102 I HA -0.154 4.016 4.170 -0.000 0.000 0.235 102 I C 2.242 178.586 176.117 0.379 0.000 1.071 102 I CA 0.815 62.322 61.300 0.344 0.000 1.374 102 I CB -0.434 37.733 38.000 0.279 0.000 1.121 102 I HN 0.161 nan 8.210 nan 0.000 0.420 103 A N 0.125 123.123 122.820 0.297 0.000 2.023 103 A HA -0.283 4.037 4.320 -0.000 0.000 0.223 103 A C 2.129 179.873 177.584 0.267 0.000 1.180 103 A CA 2.410 54.634 52.037 0.312 0.000 0.659 103 A CB -1.036 18.083 19.000 0.198 0.000 0.817 103 A HN 0.484 nan 8.150 nan 0.000 0.466 104 S N -1.958 113.817 115.700 0.125 0.000 2.803 104 S HA 0.079 4.549 4.470 -0.000 0.000 0.226 104 S C 0.562 175.081 174.600 -0.135 0.000 0.962 104 S CA 0.490 58.679 58.200 -0.019 0.000 0.968 104 S CB -0.433 62.699 63.200 -0.114 0.000 0.786 104 S HN 0.655 nan 8.310 nan 0.000 0.527 105 Y N -0.873 119.450 120.300 0.038 0.000 2.471 105 Y HA 0.398 4.948 4.550 -0.000 0.000 0.249 105 Y C -0.186 175.438 175.900 -0.459 0.000 1.116 105 Y CA -0.894 57.099 58.100 -0.179 0.000 1.240 105 Y CB 0.499 38.845 38.460 -0.190 0.000 1.251 105 Y HN 0.176 nan 8.280 nan 0.000 0.527 106 Y N -1.533 118.856 120.300 0.148 0.000 2.570 106 Y HA 0.316 4.866 4.550 -0.000 0.000 0.345 106 Y C 1.319 177.240 175.900 0.036 0.000 1.014 106 Y CA -0.870 57.273 58.100 0.070 0.000 1.063 106 Y CB 1.663 40.175 38.460 0.087 0.000 1.272 106 Y HN -0.264 nan 8.280 nan 0.000 0.477 107 T N -1.197 113.418 114.554 0.101 0.000 3.035 107 T HA 0.068 4.418 4.350 -0.000 0.000 0.259 107 T C -0.277 174.497 174.700 0.123 0.000 1.078 107 T CA 0.791 62.886 62.100 -0.008 0.000 1.132 107 T CB -0.221 68.495 68.868 -0.253 0.000 0.900 107 T HN 0.550 nan 8.240 nan 0.000 0.480 108 H N -0.173 119.020 119.070 0.204 0.000 2.717 108 H HA 0.528 5.084 4.556 -0.000 0.000 0.366 108 H C -0.951 174.583 175.328 0.343 0.000 1.132 108 H CA -1.541 54.648 56.048 0.234 0.000 1.180 108 H CB 1.716 31.490 29.762 0.021 0.000 1.678 108 H HN 0.320 nan 8.280 nan 0.000 0.537 109 W N 1.729 123.223 121.300 0.324 0.000 2.902 109 W HA 0.766 5.426 4.660 -0.000 0.000 0.346 109 W C -1.595 174.837 176.519 -0.146 0.000 1.139 109 W CA -1.063 56.311 57.345 0.048 0.000 1.139 109 W CB 1.956 31.448 29.460 0.052 0.000 1.439 109 W HN 0.653 nan 8.180 nan 0.000 0.558 110 T N 0.064 114.216 114.554 -0.670 0.000 2.831 110 T HA 0.522 4.872 4.350 -0.000 0.000 0.333 110 T C -0.321 173.798 174.700 -0.968 0.000 1.684 110 T CA 0.843 62.058 62.100 -1.476 0.000 1.049 110 T CB 0.557 68.145 68.868 -2.133 0.000 1.518 110 T HN 1.954 nan 8.240 nan 0.000 0.491 111 G N 1.608 109.679 108.800 -1.215 0.000 2.549 111 G HA2 0.111 4.071 3.960 -0.000 0.000 0.404 111 G HA3 0.111 4.071 3.960 -0.000 0.000 0.404 111 G C -0.342 174.660 174.900 0.170 0.000 1.292 111 G CA -0.109 44.710 45.100 -0.468 0.000 0.935 111 G HN 1.074 nan 8.290 nan 0.000 0.512 112 S N -1.063 114.762 115.700 0.208 0.000 2.655 112 S HA 0.817 5.287 4.470 -0.000 0.000 0.265 112 S C 0.208 174.979 174.600 0.284 0.000 1.240 112 S CA -0.019 58.338 58.200 0.262 0.000 0.986 112 S CB 0.847 64.131 63.200 0.139 0.000 0.985 112 S HN 0.791 nan 8.310 nan 0.000 0.562 113 L N 0.673 122.016 121.223 0.201 0.000 2.466 113 L HA 0.579 4.919 4.340 -0.000 0.000 0.258 113 L C -0.563 176.316 176.870 0.016 0.000 0.973 113 L CA -0.688 54.193 54.840 0.069 0.000 0.826 113 L CB 2.090 44.230 42.059 0.136 0.000 1.372 113 L HN 0.462 nan 8.230 nan 0.000 0.409 114 R N 1.201 121.581 120.500 -0.201 0.000 2.360 114 R HA 0.646 4.986 4.340 -0.000 0.000 0.318 114 R C -1.788 174.268 176.300 -0.407 0.000 0.950 114 R CA -0.303 55.678 56.100 -0.198 0.000 0.837 114 R CB 0.841 31.007 30.300 -0.222 0.000 1.165 114 R HN 0.360 nan 8.270 nan 0.000 0.458 115 F N 2.073 121.913 119.950 -0.183 0.000 2.436 115 F HA 0.435 4.962 4.527 -0.000 0.000 0.340 115 F C -0.008 175.434 175.800 -0.596 0.000 1.113 115 F CA -0.406 57.388 58.000 -0.343 0.000 1.022 115 F CB 2.291 41.152 39.000 -0.232 0.000 1.128 115 F HN 0.394 nan 8.300 nan 0.000 0.466 116 S N 3.221 118.611 115.700 -0.516 0.000 2.513 116 S HA 0.801 5.271 4.470 -0.000 0.000 0.299 116 S C -1.241 173.060 174.600 -0.497 0.000 1.087 116 S CA -0.745 57.143 58.200 -0.519 0.000 1.012 116 S CB 1.337 64.289 63.200 -0.412 0.000 1.044 116 S HN 0.303 nan 8.310 nan 0.000 0.485 117 F N 1.401 121.364 119.950 0.022 0.000 2.563 117 F HA 0.700 5.227 4.527 -0.000 0.000 0.316 117 F C -0.124 175.731 175.800 0.093 0.000 1.076 117 F CA -1.077 56.999 58.000 0.127 0.000 0.921 117 F CB 1.875 40.941 39.000 0.109 0.000 1.209 117 F HN 0.492 nan 8.300 nan 0.000 0.462 118 M N 2.743 122.698 119.600 0.591 0.000 2.457 118 M HA 0.538 5.018 4.480 -0.000 0.000 0.300 118 M C -2.041 174.672 176.300 0.687 0.000 1.141 118 M CA -0.651 54.993 55.300 0.574 0.000 0.901 118 M CB 1.774 34.678 32.600 0.506 0.000 1.687 118 M HN 0.522 nan 8.290 nan 0.000 0.449 119 F N 5.076 125.297 119.950 0.450 0.000 2.368 119 F HA 0.369 4.896 4.527 -0.000 0.000 0.362 119 F C -0.062 175.839 175.800 0.169 0.000 1.137 119 F CA -1.141 57.023 58.000 0.274 0.000 1.161 119 F CB 0.491 39.615 39.000 0.207 0.000 1.265 119 F HN 0.677 nan 8.300 nan 0.000 0.530 120 C N 4.778 124.121 119.300 0.070 0.000 2.377 120 C HA 0.298 4.758 4.460 -0.000 0.000 0.341 120 C C 1.843 176.613 174.990 -0.368 0.000 1.304 120 C CA -0.159 58.804 59.018 -0.092 0.000 1.690 120 C CB -1.961 25.783 27.740 0.007 0.000 1.808 120 C HN 0.930 nan 8.230 nan 0.000 0.592 121 G N 1.457 109.665 108.800 -0.987 0.000 2.522 121 G HA2 0.383 4.343 3.960 -0.000 0.000 0.223 121 G HA3 0.383 4.343 3.960 -0.000 0.000 0.223 121 G C 0.222 174.809 174.900 -0.521 0.000 1.565 121 G CA 0.508 44.889 45.100 -1.198 0.000 1.053 121 G HN 0.421 nan 8.290 nan 0.000 0.547 122 T N -1.539 112.787 114.554 -0.380 0.000 2.841 122 T HA 0.572 4.922 4.350 -0.000 0.000 0.276 122 T C 1.309 175.964 174.700 -0.075 0.000 1.003 122 T CA 0.113 62.121 62.100 -0.154 0.000 0.995 122 T CB 1.554 70.377 68.868 -0.076 0.000 1.260 122 T HN 0.589 nan 8.240 nan 0.000 0.581 123 A N 0.547 123.354 122.820 -0.022 0.000 1.862 123 A HA 0.087 4.407 4.320 -0.000 0.000 0.211 123 A C 1.853 179.460 177.584 0.038 0.000 1.220 123 A CA 0.494 52.543 52.037 0.020 0.000 0.616 123 A CB -0.823 18.189 19.000 0.019 0.000 0.878 123 A HN 0.803 nan 8.150 nan 0.000 0.453 124 N N 0.365 119.081 118.700 0.027 0.000 2.519 124 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 124 N C -0.063 175.476 175.510 0.048 0.000 1.062 124 N CA 0.876 53.946 53.050 0.033 0.000 0.910 124 N CB -0.238 38.262 38.487 0.022 0.000 0.958 124 N HN 0.392 nan 8.380 nan 0.000 0.445 125 T N 0.914 115.502 114.554 0.056 0.000 2.860 125 T HA 0.224 4.574 4.350 -0.000 0.000 0.299 125 T C 0.665 175.459 174.700 0.157 0.000 1.045 125 T CA -0.009 62.150 62.100 0.100 0.000 1.071 125 T CB 1.373 70.310 68.868 0.115 0.000 0.985 125 T HN 0.182 nan 8.240 nan 0.000 0.537 126 T N 0.326 114.972 114.554 0.153 0.000 2.894 126 T HA 0.737 5.087 4.350 -0.000 0.000 0.309 126 T C -1.108 173.614 174.700 0.036 0.000 1.208 126 T CA -0.956 61.203 62.100 0.099 0.000 1.016 126 T CB 1.693 70.591 68.868 0.049 0.000 1.192 126 T HN 0.655 nan 8.240 nan 0.000 0.491 127 L N -0.542 120.627 121.223 -0.090 0.000 2.940 127 L HA 0.801 5.140 4.340 -0.000 0.000 0.270 127 L C -2.228 174.476 176.870 -0.277 0.000 1.030 127 L CA -0.670 54.055 54.840 -0.192 0.000 0.928 127 L CB 1.848 43.675 42.059 -0.387 0.000 1.506 127 L HN 0.837 nan 8.230 nan 0.000 0.405 128 K N 2.611 122.866 120.400 -0.241 0.000 2.731 128 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 128 K C -1.683 174.815 176.600 -0.170 0.000 1.032 128 K CA -0.361 55.801 56.287 -0.208 0.000 0.983 128 K CB 1.319 33.781 32.500 -0.064 0.000 1.248 128 K HN 0.529 nan 8.250 nan 0.000 0.484 129 L N 2.881 123.941 121.223 -0.272 0.000 2.375 129 L HA 0.579 4.919 4.340 -0.000 0.000 0.268 129 L C -0.369 176.526 176.870 0.043 0.000 1.058 129 L CA -1.125 53.613 54.840 -0.170 0.000 0.803 129 L CB 1.072 42.975 42.059 -0.261 0.000 1.212 129 L HN 0.423 nan 8.230 nan 0.000 0.451 130 L N 2.714 123.986 121.223 0.081 0.000 2.343 130 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 130 L C -1.277 175.702 176.870 0.182 0.000 0.996 130 L CA -0.620 54.298 54.840 0.130 0.000 0.831 130 L CB 1.145 43.218 42.059 0.023 0.000 1.232 130 L HN 0.348 nan 8.230 nan 0.000 0.413 131 L N 4.423 125.775 121.223 0.214 0.000 2.331 131 L HA 0.874 5.214 4.340 -0.000 0.000 0.275 131 L C 0.006 177.012 176.870 0.227 0.000 1.022 131 L CA -0.559 54.397 54.840 0.194 0.000 0.812 131 L CB 1.339 43.544 42.059 0.245 0.000 1.257 131 L HN 0.731 nan 8.230 nan 0.000 0.435 132 A N 2.244 125.179 122.820 0.190 0.000 2.549 132 A HA 0.581 4.901 4.320 -0.000 0.000 0.297 132 A C -1.997 175.698 177.584 0.186 0.000 1.061 132 A CA -0.487 51.673 52.037 0.205 0.000 0.690 132 A CB 1.477 20.560 19.000 0.138 0.000 1.287 132 A HN 0.562 nan 8.150 nan 0.000 0.402 133 Y N 1.907 122.263 120.300 0.094 0.000 2.369 133 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 133 Y C -0.171 175.777 175.900 0.080 0.000 0.961 133 Y CA -0.406 57.733 58.100 0.065 0.000 1.186 133 Y CB 1.405 39.901 38.460 0.061 0.000 1.139 133 Y HN 0.548 nan 8.280 nan 0.000 0.494 134 T N 8.832 123.103 114.554 -0.472 0.000 2.832 134 T HA 0.318 4.668 4.350 -0.000 0.000 0.313 134 T C -2.715 171.553 174.700 -0.721 0.000 1.035 134 T CA -1.701 60.155 62.100 -0.406 0.000 0.950 134 T CB 0.617 69.421 68.868 -0.106 0.000 0.984 134 T HN 0.461 nan 8.240 nan 0.000 0.486 135 P HA 0.116 nan 4.420 nan 0.000 0.270 135 P C -2.475 174.696 177.300 -0.214 0.000 1.221 135 P CA -1.216 61.558 63.100 -0.543 0.000 0.788 135 P CB -0.467 31.125 31.700 -0.180 0.000 0.904 136 P HA 0.087 nan 4.420 nan 0.000 0.268 136 P C 0.711 177.977 177.300 -0.058 0.000 1.205 136 P CA 0.698 63.762 63.100 -0.061 0.000 0.771 136 P CB 0.320 31.985 31.700 -0.058 0.000 0.858 137 G N 2.473 111.256 108.800 -0.029 0.000 4.172 137 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.204 137 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.204 137 G C 0.069 174.963 174.900 -0.010 0.000 1.256 137 G CA 0.281 45.359 45.100 -0.037 0.000 0.886 137 G HN 0.635 nan 8.290 nan 0.000 0.344 138 I N -1.527 119.050 120.570 0.011 0.000 3.730 138 I HA 0.754 4.924 4.170 -0.000 0.000 0.273 138 I C -1.204 174.948 176.117 0.059 0.000 1.166 138 I CA -1.249 60.060 61.300 0.016 0.000 1.156 138 I CB 1.202 39.192 38.000 -0.018 0.000 1.385 138 I HN -0.088 nan 8.210 nan 0.000 0.486 139 D N 1.629 122.022 120.400 -0.013 0.000 2.225 139 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 139 D C -0.686 175.435 176.300 -0.297 0.000 1.052 139 D CA -0.179 53.758 54.000 -0.106 0.000 0.909 139 D CB 1.466 42.210 40.800 -0.093 0.000 1.186 139 D HN 0.645 nan 8.370 nan 0.000 0.431 140 E N 1.306 121.040 120.200 -0.778 0.000 2.480 140 E HA 0.075 4.425 4.350 -0.000 0.000 0.258 140 E C -2.164 174.236 176.600 -0.332 0.000 0.984 140 E CA -1.143 54.726 56.400 -0.886 0.000 0.930 140 E CB 0.091 28.950 29.700 -1.403 0.000 0.936 140 E HN 0.105 nan 8.360 nan 0.000 0.466 141 P HA -0.091 nan 4.420 nan 0.000 0.267 141 P C 0.194 177.566 177.300 0.120 0.000 1.205 141 P CA -0.118 62.982 63.100 -0.001 0.000 0.765 141 P CB 1.715 33.442 31.700 0.045 0.000 0.828 142 T N 1.048 115.654 114.554 0.086 0.000 2.942 142 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 142 T C 0.809 175.674 174.700 0.275 0.000 1.062 142 T CA 1.488 63.655 62.100 0.112 0.000 1.139 142 T CB -0.159 68.725 68.868 0.027 0.000 0.883 142 T HN 0.585 nan 8.240 nan 0.000 0.468 143 T N -0.533 114.147 114.554 0.212 0.000 2.924 143 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 143 T C 0.826 175.151 174.700 -0.625 0.000 1.045 143 T CA -0.830 61.286 62.100 0.026 0.000 1.015 143 T CB 1.826 70.654 68.868 -0.065 0.000 1.103 143 T HN 0.247 nan 8.240 nan 0.000 0.496 144 R N 2.121 121.908 120.500 -1.189 0.000 2.064 144 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 144 R C 2.259 178.080 176.300 -0.798 0.000 1.144 144 R CA 1.902 57.022 56.100 -1.634 0.000 0.932 144 R CB -0.514 29.032 30.300 -1.257 0.000 0.833 144 R HN 0.758 nan 8.270 nan 0.000 0.429 145 K N 0.501 120.612 120.400 -0.482 0.000 1.998 145 K HA -0.281 4.039 4.320 -0.000 0.000 0.228 145 K C 1.617 178.044 176.600 -0.289 0.000 1.053 145 K CA 2.567 58.669 56.287 -0.308 0.000 0.988 145 K CB -0.592 31.790 32.500 -0.197 0.000 0.735 145 K HN 0.228 nan 8.250 nan 0.000 0.448 146 D N -0.084 120.174 120.400 -0.236 0.000 2.200 146 D HA -0.235 4.405 4.640 -0.000 0.000 0.192 146 D C 1.781 177.969 176.300 -0.185 0.000 1.008 146 D CA 1.913 55.809 54.000 -0.173 0.000 0.872 146 D CB -0.358 40.369 40.800 -0.120 0.000 0.923 146 D HN 0.524 nan 8.370 nan 0.000 0.447 147 A N 0.809 123.466 122.820 -0.272 0.000 1.930 147 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 147 A C 2.047 179.496 177.584 -0.225 0.000 1.176 147 A CA 1.419 53.333 52.037 -0.204 0.000 0.632 147 A CB -0.447 18.451 19.000 -0.170 0.000 0.819 147 A HN 0.220 nan 8.150 nan 0.000 0.445 148 M N 0.155 119.543 119.600 -0.352 0.000 2.358 148 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 148 M C 1.568 177.762 176.300 -0.176 0.000 1.064 148 M CA 1.519 56.555 55.300 -0.441 0.000 1.093 148 M CB -1.281 30.987 32.600 -0.553 0.000 1.401 148 M HN 0.391 nan 8.290 nan 0.000 0.440 149 L N 0.173 121.326 121.223 -0.116 0.000 2.127 149 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 149 L C 1.656 178.541 176.870 0.025 0.000 1.089 149 L CA 0.912 55.730 54.840 -0.037 0.000 0.757 149 L CB -0.892 41.127 42.059 -0.067 0.000 0.899 149 L HN 0.490 nan 8.230 nan 0.000 0.434 150 G N -1.586 107.236 108.800 0.037 0.000 2.736 150 G HA2 0.218 4.178 3.960 -0.000 0.000 0.229 150 G HA3 0.218 4.178 3.960 -0.000 0.000 0.229 150 G C -0.536 174.469 174.900 0.175 0.000 1.380 150 G CA -0.340 44.799 45.100 0.065 0.000 1.040 150 G HN -0.036 nan 8.290 nan 0.000 0.568 151 T N 1.458 116.106 114.554 0.157 0.000 2.871 151 T HA 0.355 4.705 4.350 -0.000 0.000 0.296 151 T C 0.037 174.894 174.700 0.260 0.000 0.998 151 T CA 0.707 62.922 62.100 0.191 0.000 1.162 151 T CB -0.433 68.609 68.868 0.289 0.000 0.947 151 T HN 0.745 nan 8.240 nan 0.000 0.536 152 H N -0.539 118.590 119.070 0.099 0.000 2.902 152 H HA 0.652 5.208 4.556 -0.000 0.000 0.297 152 H C -2.055 173.330 175.328 0.095 0.000 1.406 152 H CA -1.047 55.060 56.048 0.099 0.000 1.134 152 H CB 0.929 30.726 29.762 0.058 0.000 1.833 152 H HN 0.360 nan 8.280 nan 0.000 0.527 153 V N 1.618 121.692 119.914 0.268 0.000 2.655 153 V HA 0.188 4.308 4.120 -0.000 0.000 0.301 153 V C -0.127 176.143 176.094 0.293 0.000 1.082 153 V CA -0.836 61.579 62.300 0.191 0.000 0.899 153 V CB 1.731 33.647 31.823 0.155 0.000 1.014 153 V HN 0.605 nan 8.190 nan 0.000 0.429 154 V N 4.415 124.493 119.914 0.273 0.000 2.686 154 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 154 V C -0.504 175.766 176.094 0.294 0.000 1.055 154 V CA -0.121 62.328 62.300 0.248 0.000 1.050 154 V CB 1.360 33.295 31.823 0.186 0.000 0.984 154 V HN 0.884 nan 8.190 nan 0.000 0.482 155 W N 5.822 127.160 121.300 0.063 0.000 2.475 155 W HA 0.507 5.167 4.660 -0.000 0.000 0.320 155 W C -0.853 175.677 176.519 0.018 0.000 1.022 155 W CA -1.878 55.498 57.345 0.052 0.000 1.240 155 W CB 1.139 30.633 29.460 0.056 0.000 1.328 155 W HN 0.609 nan 8.180 nan 0.000 0.439 156 D N 4.940 125.604 120.400 0.440 0.000 2.359 156 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 156 D C -0.879 175.533 176.300 0.186 0.000 1.118 156 D CA -0.174 53.923 54.000 0.163 0.000 0.844 156 D CB 1.474 42.356 40.800 0.136 0.000 1.059 156 D HN 0.074 nan 8.370 nan 0.000 0.493 157 V N 3.931 123.747 119.914 -0.165 0.000 2.521 157 V HA 0.651 4.771 4.120 -0.000 0.000 0.286 157 V C 1.128 177.268 176.094 0.078 0.000 1.034 157 V CA 0.848 63.077 62.300 -0.118 0.000 1.045 157 V CB 0.690 32.181 31.823 -0.553 0.000 0.974 157 V HN 0.772 nan 8.190 nan 0.000 0.480 158 G N 3.084 112.000 108.800 0.194 0.000 2.570 158 G HA2 0.267 4.227 3.960 -0.000 0.000 0.310 158 G HA3 0.267 4.227 3.960 -0.000 0.000 0.310 158 G C 0.257 175.261 174.900 0.173 0.000 1.266 158 G CA -0.596 44.598 45.100 0.156 0.000 0.825 158 G HN 0.518 nan 8.290 nan 0.000 0.483 159 L N -0.096 121.204 121.223 0.128 0.000 2.369 159 L HA -0.200 4.140 4.340 -0.000 0.000 0.220 159 L C 2.664 179.607 176.870 0.123 0.000 1.119 159 L CA 2.057 56.963 54.840 0.111 0.000 0.780 159 L CB -0.053 42.056 42.059 0.083 0.000 0.906 159 L HN 0.708 nan 8.230 nan 0.000 0.442 160 Q N -0.588 119.301 119.800 0.148 0.000 1.838 160 Q HA -0.150 4.190 4.340 -0.000 0.000 0.242 160 Q C 1.658 177.773 176.000 0.190 0.000 0.966 160 Q CA 2.379 58.268 55.803 0.143 0.000 0.870 160 Q CB 0.285 29.099 28.738 0.125 0.000 0.911 160 Q HN 0.513 nan 8.270 nan 0.000 0.434 161 S N -4.280 111.595 115.700 0.291 0.000 1.353 161 S HA -0.092 4.378 4.470 -0.000 0.000 0.251 161 S C -0.424 174.396 174.600 0.367 0.000 0.793 161 S CA 0.506 58.934 58.200 0.380 0.000 1.064 161 S CB -1.711 61.646 63.200 0.261 0.000 1.172 161 S HN 0.355 nan 8.310 nan 0.000 0.498 162 T N 2.564 117.203 114.554 0.142 0.000 2.848 162 T HA 0.779 5.129 4.350 -0.000 0.000 0.285 162 T C -1.151 173.371 174.700 -0.297 0.000 0.995 162 T CA -0.185 61.878 62.100 -0.062 0.000 0.970 162 T CB 1.693 70.530 68.868 -0.051 0.000 0.976 162 T HN 0.593 nan 8.240 nan 0.000 0.441 163 I N 1.978 122.132 120.570 -0.693 0.000 2.569 163 I HA 0.679 4.849 4.170 -0.000 0.000 0.296 163 I C -0.575 175.277 176.117 -0.443 0.000 1.028 163 I CA -0.557 60.321 61.300 -0.704 0.000 1.082 163 I CB 2.109 39.412 38.000 -1.161 0.000 1.264 163 I HN 0.571 nan 8.210 nan 0.000 0.429 164 S N 6.784 122.322 115.700 -0.269 0.000 2.552 164 S HA 0.666 5.136 4.470 -0.000 0.000 0.314 164 S C -1.285 173.262 174.600 -0.087 0.000 1.099 164 S CA -0.545 57.532 58.200 -0.205 0.000 1.070 164 S CB 0.722 63.805 63.200 -0.194 0.000 0.998 164 S HN 0.568 nan 8.310 nan 0.000 0.474 165 L N 6.759 127.968 121.223 -0.023 0.000 2.296 165 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 165 L C -0.760 176.180 176.870 0.115 0.000 1.023 165 L CA -0.271 54.630 54.840 0.101 0.000 0.812 165 L CB 1.290 43.501 42.059 0.254 0.000 1.223 165 L HN 0.429 nan 8.230 nan 0.000 0.421 166 V N 5.679 125.642 119.914 0.082 0.000 2.617 166 V HA 0.437 4.556 4.120 -0.000 0.000 0.298 166 V C -0.344 175.791 176.094 0.068 0.000 1.048 166 V CA -0.537 61.809 62.300 0.076 0.000 0.964 166 V CB 2.051 33.893 31.823 0.031 0.000 1.004 166 V HN 0.548 nan 8.190 nan 0.000 0.466 167 V N 7.388 127.335 119.914 0.054 0.000 2.257 167 V HA 0.301 4.421 4.120 -0.000 0.000 0.269 167 V C -2.058 173.967 176.094 -0.116 0.000 1.040 167 V CA -1.624 60.583 62.300 -0.156 0.000 0.813 167 V CB 0.990 32.761 31.823 -0.088 0.000 1.065 167 V HN 0.768 nan 8.190 nan 0.000 0.457 168 P HA -0.085 nan 4.420 nan 0.000 0.271 168 P C -0.403 176.923 177.300 0.044 0.000 1.233 168 P CA -0.122 62.978 63.100 0.001 0.000 0.795 168 P CB 0.806 32.516 31.700 0.016 0.000 0.936 169 W N 2.196 123.463 121.300 -0.054 0.000 2.291 169 W HA 0.447 5.107 4.660 -0.000 0.000 0.312 169 W C -2.105 174.393 176.519 -0.034 0.000 1.061 169 W CA -0.585 56.724 57.345 -0.060 0.000 1.296 169 W CB 0.855 30.255 29.460 -0.101 0.000 1.223 169 W HN -0.033 nan 8.180 nan 0.000 0.421 170 V N 6.082 125.647 119.914 -0.582 0.000 2.444 170 V HA 0.571 4.691 4.120 -0.000 0.000 0.294 170 V C -0.150 175.485 176.094 -0.766 0.000 1.022 170 V CA -0.489 61.528 62.300 -0.472 0.000 0.850 170 V CB 1.035 32.792 31.823 -0.110 0.000 0.992 170 V HN 0.565 nan 8.190 nan 0.000 0.426 171 S N 3.083 118.363 115.700 -0.699 0.000 2.615 171 S HA 0.770 5.239 4.470 -0.000 0.000 0.268 171 S C 0.402 174.853 174.600 -0.247 0.000 1.146 171 S CA 0.430 58.293 58.200 -0.563 0.000 0.818 171 S CB 1.763 64.368 63.200 -0.992 0.000 1.111 171 S HN 1.006 nan 8.310 nan 0.000 0.465 172 A N 1.655 124.412 122.820 -0.107 0.000 1.881 172 A HA 0.399 4.719 4.320 -0.000 0.000 0.210 172 A C 0.900 178.489 177.584 0.009 0.000 1.239 172 A CA 1.001 53.018 52.037 -0.033 0.000 0.629 172 A CB -1.095 17.905 19.000 0.000 0.000 0.906 172 A HN 1.588 nan 8.150 nan 0.000 0.460 173 S N 0.438 116.210 115.700 0.120 0.000 2.443 173 S HA 0.200 4.670 4.470 -0.000 0.000 0.284 173 S C 0.416 175.145 174.600 0.214 0.000 1.206 173 S CA -0.036 58.260 58.200 0.159 0.000 1.074 173 S CB -0.005 63.293 63.200 0.163 0.000 0.963 173 S HN 0.470 nan 8.310 nan 0.000 0.501 174 H N 1.680 120.857 119.070 0.178 0.000 2.478 174 H HA -0.043 4.513 4.556 -0.000 0.000 0.294 174 H C -0.194 175.119 175.328 -0.025 0.000 1.125 174 H CA 1.866 57.989 56.048 0.125 0.000 1.225 174 H CB -0.235 29.569 29.762 0.070 0.000 1.360 174 H HN 0.631 nan 8.280 nan 0.000 0.519 175 F N -0.947 119.076 119.950 0.121 0.000 2.576 175 F HA 0.475 5.002 4.527 -0.000 0.000 0.313 175 F C 0.118 175.904 175.800 -0.024 0.000 1.078 175 F CA -0.956 57.003 58.000 -0.069 0.000 0.921 175 F CB 1.784 40.668 39.000 -0.193 0.000 1.232 175 F HN -0.262 nan 8.300 nan 0.000 0.459 176 R N 1.978 122.568 120.500 0.150 0.000 2.832 176 R HA 0.604 4.944 4.340 -0.000 0.000 0.271 176 R C -1.313 175.116 176.300 0.215 0.000 0.996 176 R CA -1.073 55.077 56.100 0.082 0.000 0.977 176 R CB 2.103 32.328 30.300 -0.124 0.000 1.168 176 R HN 0.584 nan 8.270 nan 0.000 0.482 177 L N 1.226 122.633 121.223 0.306 0.000 2.375 177 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 177 L C 1.497 178.696 176.870 0.548 0.000 1.107 177 L CA 0.068 55.145 54.840 0.396 0.000 0.806 177 L CB 1.693 43.904 42.059 0.253 0.000 1.146 177 L HN 0.893 nan 8.230 nan 0.000 0.447 178 T N -0.196 114.641 114.554 0.471 0.000 3.014 178 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 178 T C 0.734 175.567 174.700 0.221 0.000 1.078 178 T CA 0.302 62.625 62.100 0.372 0.000 1.135 178 T CB 0.042 69.064 68.868 0.257 0.000 0.895 178 T HN 0.552 nan 8.240 nan 0.000 0.480 179 A N 1.880 124.821 122.820 0.201 0.000 2.388 179 A HA 0.427 4.747 4.320 -0.000 0.000 0.257 179 A C 0.009 177.679 177.584 0.143 0.000 1.095 179 A CA -0.551 51.568 52.037 0.137 0.000 0.791 179 A CB -0.248 18.820 19.000 0.114 0.000 1.029 179 A HN 0.541 nan 8.150 nan 0.000 0.489 180 D N 1.542 122.007 120.400 0.109 0.000 2.662 180 D HA 0.025 4.665 4.640 -0.000 0.000 0.233 180 D C 0.015 176.383 176.300 0.113 0.000 1.129 180 D CA 1.264 55.327 54.000 0.104 0.000 0.851 180 D CB 0.140 40.986 40.800 0.077 0.000 1.152 180 D HN 0.542 nan 8.370 nan 0.000 0.507 181 N N 3.684 122.463 118.700 0.132 0.000 2.600 181 N HA 0.001 4.741 4.740 -0.000 0.000 0.272 181 N C 0.094 175.697 175.510 0.156 0.000 1.095 181 N CA -0.605 52.531 53.050 0.142 0.000 0.993 181 N CB 1.058 39.638 38.487 0.156 0.000 1.603 181 N HN 0.317 nan 8.380 nan 0.000 0.526 182 K N 1.780 122.262 120.400 0.136 0.000 2.074 182 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 182 K C 1.494 178.180 176.600 0.144 0.000 1.048 182 K CA 1.761 58.117 56.287 0.115 0.000 0.926 182 K CB -0.151 32.404 32.500 0.092 0.000 0.713 182 K HN 0.512 nan 8.250 nan 0.000 0.444 183 Y N 1.297 121.626 120.300 0.048 0.000 2.062 183 Y HA -0.169 4.381 4.550 -0.000 0.000 0.272 183 Y C 1.749 177.674 175.900 0.042 0.000 1.117 183 Y CA 1.737 59.861 58.100 0.040 0.000 1.095 183 Y CB -0.546 37.939 38.460 0.042 0.000 0.985 183 Y HN -0.107 nan 8.280 nan 0.000 0.479 184 S N 2.021 118.019 115.700 0.496 0.000 2.988 184 S HA -0.017 4.453 4.470 -0.000 0.000 0.237 184 S C 0.439 175.192 174.600 0.254 0.000 0.989 184 S CA 0.097 58.512 58.200 0.358 0.000 1.054 184 S CB -1.103 62.268 63.200 0.285 0.000 0.818 184 S HN 0.259 nan 8.310 nan 0.000 0.526 185 M N 1.601 121.302 119.600 0.169 0.000 2.307 185 M HA 0.087 4.567 4.480 -0.000 0.000 0.346 185 M C 1.362 177.711 176.300 0.082 0.000 1.552 185 M CA -0.025 55.331 55.300 0.094 0.000 1.116 185 M CB 0.183 32.794 32.600 0.017 0.000 1.889 185 M HN 0.313 nan 8.290 nan 0.000 0.460 186 A N 3.504 126.410 122.820 0.143 0.000 2.072 186 A HA 0.428 4.748 4.320 -0.000 0.000 0.216 186 A C 1.139 178.807 177.584 0.140 0.000 1.156 186 A CA 1.086 53.248 52.037 0.208 0.000 0.701 186 A CB -0.204 19.059 19.000 0.439 0.000 0.816 186 A HN 1.042 nan 8.150 nan 0.000 0.458 187 G N -2.503 106.254 108.800 -0.072 0.000 2.409 187 G HA2 0.099 4.059 3.960 -0.000 0.000 0.421 187 G HA3 0.099 4.059 3.960 -0.000 0.000 0.421 187 G C -0.795 173.877 174.900 -0.379 0.000 1.259 187 G CA -0.441 44.533 45.100 -0.210 0.000 1.011 187 G HN 0.515 nan 8.290 nan 0.000 0.497 188 Y N -0.811 119.464 120.300 -0.042 0.000 2.570 188 Y HA 0.798 5.348 4.550 -0.000 0.000 0.345 188 Y C 0.647 176.523 175.900 -0.040 0.000 1.014 188 Y CA -0.549 57.536 58.100 -0.025 0.000 1.063 188 Y CB 2.194 40.622 38.460 -0.052 0.000 1.272 188 Y HN 0.866 nan 8.280 nan 0.000 0.477 189 I N 1.023 121.668 120.570 0.125 0.000 2.686 189 I HA 0.880 5.050 4.170 -0.000 0.000 0.295 189 I C -0.990 175.051 176.117 -0.127 0.000 1.114 189 I CA -0.276 61.033 61.300 0.015 0.000 1.038 189 I CB 2.382 40.312 38.000 -0.117 0.000 1.238 189 I HN 0.757 nan 8.210 nan 0.000 0.420 190 T N 3.202 117.644 114.554 -0.187 0.000 2.816 190 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 190 T C -1.324 173.090 174.700 -0.478 0.000 1.230 190 T CA -0.739 61.085 62.100 -0.459 0.000 1.007 190 T CB 1.341 70.096 68.868 -0.189 0.000 1.289 190 T HN 0.950 nan 8.240 nan 0.000 0.508 191 C N 1.889 120.701 119.300 -0.813 0.000 2.609 191 C HA 0.955 5.415 4.460 -0.000 0.000 0.313 191 C C -1.911 172.848 174.990 -0.385 0.000 1.175 191 C CA -0.491 58.291 59.018 -0.393 0.000 1.434 191 C CB -0.147 27.341 27.740 -0.419 0.000 2.005 191 C HN 0.886 nan 8.230 nan 0.000 0.471 192 W N 2.394 123.573 121.300 -0.201 0.000 3.040 192 W HA 0.585 5.245 4.660 -0.000 0.000 0.344 192 W C -1.262 175.141 176.519 -0.195 0.000 1.201 192 W CA -0.846 56.411 57.345 -0.146 0.000 1.119 192 W CB 0.052 29.476 29.460 -0.059 0.000 1.478 192 W HN 0.559 nan 8.180 nan 0.000 0.586 193 Y N 1.333 121.756 120.300 0.206 0.000 2.304 193 Y HA 0.223 4.773 4.550 -0.000 0.000 0.328 193 Y C 1.450 177.383 175.900 0.055 0.000 1.123 193 Y CA -0.250 57.891 58.100 0.069 0.000 1.218 193 Y CB 1.219 39.697 38.460 0.029 0.000 1.207 193 Y HN 0.448 nan 8.280 nan 0.000 0.495 194 Q N 1.114 120.999 119.800 0.141 0.000 2.178 194 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 194 Q C 1.164 177.207 176.000 0.072 0.000 0.960 194 Q CA 1.698 57.543 55.803 0.071 0.000 0.843 194 Q CB 0.213 28.973 28.738 0.036 0.000 0.927 194 Q HN 0.914 nan 8.270 nan 0.000 0.487 195 T N -2.479 112.121 114.554 0.076 0.000 2.090 195 T HA 0.435 4.785 4.350 -0.000 0.000 0.179 195 T C 0.401 175.149 174.700 0.080 0.000 0.687 195 T CA -0.242 61.890 62.100 0.054 0.000 1.523 195 T CB 0.078 68.961 68.868 0.025 0.000 3.135 195 T HN 0.260 nan 8.240 nan 0.000 0.403 196 N N -1.453 117.285 118.700 0.064 0.000 3.506 196 N HA 0.552 5.292 4.740 -0.000 0.000 0.331 196 N C -2.360 173.197 175.510 0.079 0.000 1.631 196 N CA -0.732 52.354 53.050 0.061 0.000 0.786 196 N CB 1.497 39.975 38.487 -0.016 0.000 2.023 196 N HN 0.372 nan 8.380 nan 0.000 0.621 197 L N 2.363 123.626 121.223 0.066 0.000 2.353 197 L HA 0.567 4.907 4.340 -0.000 0.000 0.270 197 L C -1.636 175.268 176.870 0.056 0.000 1.003 197 L CA -0.573 54.318 54.840 0.085 0.000 0.862 197 L CB 0.675 42.821 42.059 0.145 0.000 1.221 197 L HN 0.220 nan 8.230 nan 0.000 0.430 198 V N 5.226 125.171 119.914 0.051 0.000 2.483 198 V HA 0.786 4.906 4.120 -0.000 0.000 0.295 198 V C -0.302 175.819 176.094 0.046 0.000 1.035 198 V CA -0.614 61.708 62.300 0.036 0.000 0.896 198 V CB 1.898 33.736 31.823 0.025 0.000 0.986 198 V HN 0.557 nan 8.190 nan 0.000 0.447 199 V N 2.773 122.707 119.914 0.034 0.000 2.808 199 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 199 V C -2.623 173.484 176.094 0.021 0.000 1.099 199 V CA -1.741 60.579 62.300 0.033 0.000 0.920 199 V CB 1.925 33.769 31.823 0.034 0.000 1.014 199 V HN 0.748 nan 8.190 nan 0.000 0.425 200 P HA 0.458 nan 4.420 nan 0.000 0.279 200 P C -2.878 174.429 177.300 0.011 0.000 1.252 200 P CA -1.924 61.185 63.100 0.015 0.000 0.811 200 P CB 0.281 31.991 31.700 0.016 0.000 1.035 201 P HA -0.154 nan 4.420 nan 0.000 0.255 201 P C 0.007 177.310 177.300 0.004 0.000 1.123 201 P CA 1.520 64.623 63.100 0.006 0.000 0.766 201 P CB -0.733 30.970 31.700 0.005 0.000 0.705 202 S N 0.472 116.173 115.700 0.003 0.000 3.858 202 S HA -0.111 4.359 4.470 -0.000 0.000 0.356 202 S C 0.182 174.782 174.600 -0.000 0.000 1.013 202 S CA 1.102 59.303 58.200 0.001 0.000 1.083 202 S CB -2.160 61.041 63.200 0.001 0.000 0.883 202 S HN 0.612 nan 8.310 nan 0.000 0.475 203 T N 1.395 115.950 114.554 0.000 0.000 2.909 203 T HA 0.640 4.989 4.350 -0.000 0.000 0.299 203 T C -2.722 171.977 174.700 -0.002 0.000 1.073 203 T CA -1.459 60.639 62.100 -0.003 0.000 0.999 203 T CB 1.955 70.824 68.868 0.002 0.000 1.098 203 T HN -0.033 nan 8.240 nan 0.000 0.477 204 P HA 0.235 nan 4.420 nan 0.000 0.271 204 P C 0.237 177.540 177.300 0.005 0.000 1.233 204 P CA -0.361 62.736 63.100 -0.005 0.000 0.789 204 P CB 0.522 32.214 31.700 -0.013 0.000 0.951 205 Q N -0.865 118.942 119.800 0.011 0.000 2.194 205 Q HA 0.141 4.481 4.340 -0.000 0.000 0.214 205 Q C 0.118 176.141 176.000 0.039 0.000 0.838 205 Q CA 0.169 55.986 55.803 0.024 0.000 0.972 205 Q CB 0.277 29.024 28.738 0.015 0.000 1.131 205 Q HN 0.588 nan 8.270 nan 0.000 0.498 206 T N -1.974 112.601 114.554 0.035 0.000 2.907 206 T HA 0.862 5.212 4.350 -0.000 0.000 0.292 206 T C -0.717 174.006 174.700 0.038 0.000 1.043 206 T CA -0.606 61.525 62.100 0.051 0.000 1.003 206 T CB 2.473 71.363 68.868 0.037 0.000 1.084 206 T HN 0.162 nan 8.240 nan 0.000 0.483 207 A N 1.632 124.490 122.820 0.063 0.000 2.601 207 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 207 A C -1.890 175.748 177.584 0.089 0.000 1.075 207 A CA -0.991 51.054 52.037 0.014 0.000 0.671 207 A CB 1.157 20.098 19.000 -0.100 0.000 1.277 207 A HN 0.805 nan 8.150 nan 0.000 0.417 208 D N 0.493 120.915 120.400 0.037 0.000 2.326 208 D HA 0.678 5.318 4.640 -0.000 0.000 0.248 208 D C -0.034 176.389 176.300 0.205 0.000 1.001 208 D CA -0.142 53.916 54.000 0.097 0.000 0.961 208 D CB 1.510 42.335 40.800 0.042 0.000 1.183 208 D HN 0.744 nan 8.370 nan 0.000 0.502 209 M N 0.643 120.363 119.600 0.199 0.000 2.327 209 M HA 0.532 5.012 4.480 -0.000 0.000 0.298 209 M C -2.005 174.389 176.300 0.156 0.000 1.065 209 M CA -0.892 54.583 55.300 0.292 0.000 0.916 209 M CB 1.515 34.297 32.600 0.303 0.000 1.630 209 M HN 0.102 nan 8.290 nan 0.000 0.442 210 L N 4.085 125.405 121.223 0.160 0.000 2.343 210 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 210 L C -0.758 176.102 176.870 -0.016 0.000 1.056 210 L CA -0.028 54.782 54.840 -0.049 0.000 0.804 210 L CB 1.721 43.664 42.059 -0.194 0.000 1.203 210 L HN 1.019 nan 8.230 nan 0.000 0.440 211 C N 1.342 120.559 119.300 -0.139 0.000 2.707 211 C HA 0.881 5.341 4.460 -0.000 0.000 0.313 211 C C -0.729 174.189 174.990 -0.120 0.000 1.209 211 C CA -1.210 57.890 59.018 0.137 0.000 1.635 211 C CB 1.022 29.140 27.740 0.630 0.000 2.206 211 C HN 0.504 nan 8.230 nan 0.000 0.485 212 F N -0.044 119.856 119.950 -0.085 0.000 2.650 212 F HA 0.874 5.401 4.527 -0.000 0.000 0.320 212 F C -0.438 175.200 175.800 -0.271 0.000 1.091 212 F CA -1.859 56.046 58.000 -0.158 0.000 0.962 212 F CB 1.053 39.950 39.000 -0.172 0.000 1.363 212 F HN 0.519 nan 8.300 nan 0.000 0.482 213 V N 1.437 121.288 119.914 -0.104 0.000 2.610 213 V HA 0.677 4.797 4.120 -0.000 0.000 0.298 213 V C -1.005 174.887 176.094 -0.337 0.000 1.067 213 V CA -0.316 61.724 62.300 -0.434 0.000 0.894 213 V CB 1.699 33.092 31.823 -0.717 0.000 1.015 213 V HN 1.095 nan 8.190 nan 0.000 0.432 214 S N 5.523 120.999 115.700 -0.373 0.000 2.677 214 S HA 0.979 5.449 4.470 -0.000 0.000 0.304 214 S C 0.074 174.437 174.600 -0.396 0.000 1.108 214 S CA -0.149 57.854 58.200 -0.328 0.000 0.944 214 S CB 2.072 65.113 63.200 -0.265 0.000 1.127 214 S HN 1.471 nan 8.310 nan 0.000 0.511 215 A N -0.282 122.285 122.820 -0.421 0.000 2.257 215 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 215 A C -0.083 177.349 177.584 -0.254 0.000 1.201 215 A CA -0.635 51.103 52.037 -0.497 0.000 0.863 215 A CB -0.044 18.460 19.000 -0.828 0.000 1.256 215 A HN 0.961 nan 8.150 nan 0.000 0.506 216 C N -1.721 117.500 119.300 -0.132 0.000 2.779 216 C HA 0.512 4.972 4.460 -0.000 0.000 0.314 216 C C 1.295 176.294 174.990 0.014 0.000 1.231 216 C CA -0.645 58.351 59.018 -0.037 0.000 1.652 216 C CB 1.733 29.480 27.740 0.012 0.000 2.198 216 C HN 0.950 nan 8.230 nan 0.000 0.483 217 K N 0.765 121.166 120.400 0.002 0.000 2.574 217 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 217 K C 0.978 177.591 176.600 0.021 0.000 1.035 217 K CA 1.047 57.342 56.287 0.012 0.000 0.982 217 K CB -0.074 32.421 32.500 -0.008 0.000 0.795 217 K HN 0.539 nan 8.250 nan 0.000 0.491 218 D N 0.723 121.142 120.400 0.031 0.000 2.084 218 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 218 D C 0.074 176.351 176.300 -0.038 0.000 0.985 218 D CA 0.260 54.252 54.000 -0.013 0.000 0.826 218 D CB -0.083 40.732 40.800 0.024 0.000 0.978 218 D HN 0.174 nan 8.370 nan 0.000 0.456 219 F N 0.680 120.559 119.950 -0.119 0.000 2.585 219 F HA -0.090 4.437 4.527 -0.000 0.000 0.358 219 F C 0.530 176.267 175.800 -0.106 0.000 1.068 219 F CA 0.552 58.497 58.000 -0.093 0.000 1.301 219 F CB 0.286 39.267 39.000 -0.032 0.000 0.964 219 F HN 0.121 nan 8.300 nan 0.000 0.608 220 C N 6.049 124.923 119.300 -0.710 0.000 3.038 220 C HA 0.532 4.992 4.460 -0.000 0.000 0.371 220 C C -1.803 172.854 174.990 -0.556 0.000 1.115 220 C CA -1.130 57.612 59.018 -0.461 0.000 1.091 220 C CB -0.367 27.229 27.740 -0.240 0.000 1.426 220 C HN 0.809 nan 8.230 nan 0.000 0.542 221 L N 4.270 125.272 121.223 -0.368 0.000 2.283 221 L HA 0.991 5.331 4.340 -0.000 0.000 0.259 221 L C 0.089 176.790 176.870 -0.282 0.000 1.027 221 L CA -0.107 54.552 54.840 -0.301 0.000 0.828 221 L CB 1.935 43.668 42.059 -0.543 0.000 1.380 221 L HN 0.968 nan 8.230 nan 0.000 0.425 222 R N 1.387 121.762 120.500 -0.208 0.000 2.774 222 R HA 0.602 4.942 4.340 -0.000 0.000 0.279 222 R C -1.213 175.154 176.300 0.113 0.000 1.022 222 R CA -0.963 55.106 56.100 -0.051 0.000 0.855 222 R CB 0.758 30.991 30.300 -0.110 0.000 1.279 222 R HN 0.493 nan 8.270 nan 0.000 0.485 223 M N 0.953 120.601 119.600 0.079 0.000 3.883 223 M HA -0.123 4.357 4.480 -0.000 0.000 0.160 223 M C -1.143 175.198 176.300 0.068 0.000 1.501 223 M CA 0.844 56.120 55.300 -0.042 0.000 1.045 223 M CB -0.549 31.841 32.600 -0.350 0.000 1.332 223 M HN 0.954 nan 8.290 nan 0.000 0.350 224 A N 4.173 127.019 122.820 0.044 0.000 2.462 224 A HA 0.712 5.032 4.320 -0.000 0.000 0.243 224 A C 0.206 177.684 177.584 -0.177 0.000 1.076 224 A CA 0.691 52.555 52.037 -0.289 0.000 0.773 224 A CB 0.401 19.186 19.000 -0.359 0.000 1.010 224 A HN 0.948 nan 8.150 nan 0.000 0.493 225 R N 0.817 121.202 120.500 -0.191 0.000 2.734 225 R HA 0.627 4.967 4.340 -0.000 0.000 0.271 225 R C -1.822 174.459 176.300 -0.031 0.000 1.021 225 R CA -0.813 55.235 56.100 -0.087 0.000 0.893 225 R CB 0.242 30.505 30.300 -0.063 0.000 1.244 225 R HN 0.386 nan 8.270 nan 0.000 0.464 226 D N 0.451 120.847 120.400 -0.006 0.000 2.345 226 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 226 D C -0.189 176.062 176.300 -0.081 0.000 1.108 226 D CA 0.270 54.288 54.000 0.029 0.000 0.894 226 D CB 1.315 42.131 40.800 0.027 0.000 1.203 226 D HN 0.543 nan 8.370 nan 0.000 0.430 227 T N 0.757 115.155 114.554 -0.260 0.000 2.795 227 T HA -0.038 4.312 4.350 -0.000 0.000 0.314 227 T C 0.781 175.378 174.700 -0.171 0.000 1.069 227 T CA -0.200 61.657 62.100 -0.405 0.000 1.071 227 T CB 0.611 68.986 68.868 -0.821 0.000 0.988 227 T HN 0.210 nan 8.240 nan 0.000 0.543 228 D N 0.869 121.180 120.400 -0.147 0.000 2.290 228 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 228 D C 1.642 177.919 176.300 -0.037 0.000 0.967 228 D CA 0.638 54.598 54.000 -0.067 0.000 0.893 228 D CB -0.107 40.664 40.800 -0.048 0.000 1.037 228 D HN 0.323 nan 8.370 nan 0.000 0.477 229 L N 0.429 121.623 121.223 -0.048 0.000 2.821 229 L HA 0.080 4.420 4.340 -0.000 0.000 0.254 229 L C -0.243 176.669 176.870 0.071 0.000 1.151 229 L CA 0.808 55.646 54.840 -0.004 0.000 0.937 229 L CB -1.308 40.740 42.059 -0.019 0.000 1.141 229 L HN 0.126 nan 8.230 nan 0.000 0.425 230 H N 0.354 119.387 119.070 -0.062 0.000 3.298 230 H HA 0.355 4.911 4.556 -0.000 0.000 0.328 230 H C -0.891 174.422 175.328 -0.026 0.000 1.278 230 H CA -0.848 55.179 56.048 -0.035 0.000 1.609 230 H CB 0.636 30.381 29.762 -0.029 0.000 2.082 230 H HN -0.007 nan 8.280 nan 0.000 0.465 231 I N 2.555 122.998 120.570 -0.212 0.000 2.312 231 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 231 I C -0.161 175.810 176.117 -0.243 0.000 1.008 231 I CA -0.916 60.298 61.300 -0.143 0.000 1.226 231 I CB 1.125 39.076 38.000 -0.081 0.000 1.371 231 I HN 0.646 nan 8.210 nan 0.000 0.468 232 Q N 4.325 124.058 119.800 -0.111 0.000 2.681 232 Q HA 0.293 4.633 4.340 -0.000 0.000 0.222 232 Q C -0.603 175.372 176.000 -0.042 0.000 1.258 232 Q CA 0.282 56.038 55.803 -0.079 0.000 1.014 232 Q CB 0.099 28.865 28.738 0.047 0.000 1.384 232 Q HN 0.698 nan 8.270 nan 0.000 0.570 233 S N 2.441 118.099 115.700 -0.070 0.000 3.729 233 S HA 0.519 4.989 4.470 -0.000 0.000 0.235 233 S C 0.090 174.672 174.600 -0.030 0.000 1.367 233 S CA -0.050 58.127 58.200 -0.040 0.000 0.907 233 S CB 0.124 63.300 63.200 -0.041 0.000 1.471 233 S HN 0.739 nan 8.310 nan 0.000 0.476 234 G N 2.692 111.482 108.800 -0.015 0.000 3.247 234 G HA2 0.576 4.536 3.960 -0.000 0.000 0.163 234 G HA3 0.576 4.536 3.960 -0.000 0.000 0.163 234 G C -2.076 172.824 174.900 0.001 0.000 1.206 234 G CA -0.725 44.373 45.100 -0.003 0.000 0.918 234 G HN 0.440 nan 8.290 nan 0.000 0.625 235 P HA 0.168 nan 4.420 nan 0.000 0.278 235 P C -0.635 176.673 177.300 0.013 0.000 1.270 235 P CA -0.176 62.932 63.100 0.012 0.000 0.800 235 P CB 0.733 32.440 31.700 0.012 0.000 1.142 236 I N -0.943 119.638 120.570 0.019 0.000 2.331 236 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 236 I C 0.611 176.737 176.117 0.016 0.000 0.998 236 I CA -0.414 60.898 61.300 0.021 0.000 1.267 236 I CB 0.979 38.996 38.000 0.030 0.000 1.386 236 I HN 0.212 nan 8.210 nan 0.000 0.476 237 E N 4.958 125.166 120.200 0.014 0.000 4.416 237 E HA 0.410 4.760 4.350 -0.000 0.000 0.416 237 E C -0.678 175.928 176.600 0.010 0.000 1.099 237 E CA -0.121 56.285 56.400 0.011 0.000 2.560 237 E CB 0.482 30.187 29.700 0.009 0.000 1.873 237 E HN 0.683 nan 8.360 nan 0.000 0.726 238 Q N 0.000 119.805 119.800 0.008 0.000 2.315 238 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 238 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 238 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481