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 3g5p_1_A DATA FIRST_RESID 3 DATA SEQUENCE HMSFSHVCQV GDPVLRGVAA PVERAQLGGP ELQRLTQRLV QVMRRRRCVG DATA SEQUENCE LSAPQLGVPR QVLALELPEA LCRECPPRQR ALRQMEPFPL RVFVNPSLRV DATA SEQUENCE LDSRLVTFPE GCESVAGFLA CVPRFQAVQI SGLDPNGEQV VWQASGWAAR DATA SEQUENCE IIQHEMDHLQ GCLFIDKMDS RTFTNVYWMK VND 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.307 175.328 -0.036 0.000 0.993 3 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 M N 2.575 121.783 119.600 -0.655 0.000 2.591 4 M HA 0.592 5.067 4.480 -0.008 0.000 0.306 4 M C -0.603 175.363 176.300 -0.557 0.000 1.190 4 M CA -0.776 54.242 55.300 -0.470 0.000 0.889 4 M CB 2.353 34.747 32.600 -0.343 0.000 1.728 4 M HN 0.779 nan 8.290 nan 0.000 0.458 5 S N 0.167 115.655 115.700 -0.354 0.000 2.794 5 S HA 0.813 5.278 4.470 -0.008 0.000 0.299 5 S C -1.305 173.118 174.600 -0.295 0.000 1.179 5 S CA -0.852 57.229 58.200 -0.198 0.000 0.838 5 S CB 1.566 64.752 63.200 -0.023 0.000 1.206 5 S HN 0.457 nan 8.310 nan 0.000 0.523 6 F N 0.802 120.748 119.950 -0.006 0.000 2.492 6 F HA 0.766 5.288 4.527 -0.008 0.000 0.327 6 F C 0.606 176.439 175.800 0.056 0.000 1.079 6 F CA -0.211 57.800 58.000 0.019 0.000 0.967 6 F CB 2.396 41.409 39.000 0.020 0.000 1.169 6 F HN 0.601 nan 8.300 nan 0.000 0.472 7 S N -0.117 115.727 115.700 0.240 0.000 2.568 7 S HA 0.603 5.068 4.470 -0.008 0.000 0.293 7 S C -1.484 173.276 174.600 0.267 0.000 1.089 7 S CA -0.800 57.522 58.200 0.204 0.000 0.945 7 S CB 1.695 64.949 63.200 0.089 0.000 1.077 7 S HN 0.748 nan 8.310 nan 0.000 0.485 8 H N -2.086 117.036 119.070 0.087 0.000 2.851 8 H HA 0.760 5.311 4.556 -0.008 0.000 0.372 8 H C -1.483 173.880 175.328 0.058 0.000 1.158 8 H CA -1.157 54.937 56.048 0.077 0.000 1.159 8 H CB 0.594 30.398 29.762 0.070 0.000 1.757 8 H HN 0.296 nan 8.280 nan 0.000 0.546 9 V N 2.739 122.650 119.914 -0.006 0.000 2.368 9 V HA 0.084 4.200 4.120 -0.008 0.000 0.266 9 V C 0.378 176.463 176.094 -0.015 0.000 1.045 9 V CA -0.626 61.636 62.300 -0.064 0.000 0.899 9 V CB 0.233 32.067 31.823 0.018 0.000 1.006 9 V HN 0.901 nan 8.190 nan 0.000 0.470 10 C N 5.661 124.898 119.300 -0.105 0.000 2.657 10 C HA 0.205 4.660 4.460 -0.008 0.000 0.420 10 C C 0.627 175.673 174.990 0.093 0.000 1.323 10 C CA -0.523 58.513 59.018 0.030 0.000 1.894 10 C CB -0.371 27.366 27.740 -0.005 0.000 2.681 10 C HN 0.743 nan 8.230 nan 0.000 0.613 11 Q N 1.109 120.988 119.800 0.132 0.000 2.248 11 Q HA 0.422 4.757 4.340 -0.008 0.000 0.263 11 Q C -0.106 175.967 176.000 0.122 0.000 1.007 11 Q CA -0.642 55.245 55.803 0.141 0.000 0.877 11 Q CB 1.590 30.417 28.738 0.148 0.000 1.315 11 Q HN 0.632 nan 8.270 nan 0.000 0.454 12 V N 1.079 121.070 119.914 0.128 0.000 2.617 12 V HA 0.303 4.418 4.120 -0.008 0.000 0.304 12 V C 1.056 177.189 176.094 0.064 0.000 1.040 12 V CA 2.418 64.773 62.300 0.093 0.000 1.149 12 V CB -0.013 31.857 31.823 0.079 0.000 0.914 12 V HN 1.041 nan 8.190 nan 0.000 0.487 13 G N 4.552 113.379 108.800 0.046 0.000 2.612 13 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.200 13 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.200 13 G C 0.202 175.127 174.900 0.042 0.000 1.053 13 G CA 0.124 45.246 45.100 0.037 0.000 0.707 13 G HN 0.870 nan 8.290 nan 0.000 0.497 14 D N 2.890 123.326 120.400 0.059 0.000 2.434 14 D HA 0.311 4.946 4.640 -0.008 0.000 0.252 14 D C -0.264 176.065 176.300 0.048 0.000 1.185 14 D CA -1.040 52.996 54.000 0.060 0.000 0.886 14 D CB 1.675 42.521 40.800 0.078 0.000 1.148 14 D HN 0.225 nan 8.370 nan 0.000 0.483 15 P HA -0.121 nan 4.420 nan 0.000 0.226 15 P C 1.605 178.926 177.300 0.034 0.000 1.153 15 P CA 0.101 63.220 63.100 0.031 0.000 0.777 15 P CB 0.401 32.116 31.700 0.024 0.000 0.794 16 V N 0.291 120.229 119.914 0.039 0.000 2.546 16 V HA -0.201 3.914 4.120 -0.008 0.000 0.254 16 V C 2.280 178.402 176.094 0.046 0.000 1.076 16 V CA 1.540 63.862 62.300 0.038 0.000 1.087 16 V CB -0.966 30.878 31.823 0.034 0.000 0.674 16 V HN 0.021 nan 8.190 nan 0.000 0.470 17 L N -0.947 120.311 121.223 0.058 0.000 2.478 17 L HA 0.052 4.387 4.340 -0.008 0.000 0.223 17 L C 2.243 179.159 176.870 0.076 0.000 1.140 17 L CA 0.600 55.494 54.840 0.090 0.000 0.842 17 L CB -0.251 41.874 42.059 0.110 0.000 0.953 17 L HN 0.181 nan 8.230 nan 0.000 0.452 18 R N -0.316 120.211 120.500 0.044 0.000 2.404 18 R HA 0.237 4.572 4.340 -0.008 0.000 0.237 18 R C 0.754 177.065 176.300 0.019 0.000 0.907 18 R CA -0.117 55.997 56.100 0.023 0.000 1.063 18 R CB 0.237 30.542 30.300 0.009 0.000 1.134 18 R HN 0.131 nan 8.270 nan 0.000 0.529 19 G N -0.421 108.394 108.800 0.025 0.000 2.599 19 G HA2 0.307 4.262 3.960 -0.008 0.000 0.264 19 G HA3 0.307 4.262 3.960 -0.008 0.000 0.264 19 G C -0.699 174.215 174.900 0.023 0.000 1.200 19 G CA -0.374 44.738 45.100 0.021 0.000 0.896 19 G HN -0.004 nan 8.290 nan 0.000 0.536 20 V N 1.359 121.284 119.914 0.018 0.000 2.364 20 V HA 0.492 4.607 4.120 -0.008 0.000 0.272 20 V C 0.991 177.099 176.094 0.024 0.000 1.036 20 V CA -0.637 61.675 62.300 0.020 0.000 0.880 20 V CB 0.562 32.392 31.823 0.013 0.000 0.991 20 V HN 1.020 nan 8.190 nan 0.000 0.460 21 A N 4.741 127.579 122.820 0.031 0.000 2.498 21 A HA 0.621 4.936 4.320 -0.008 0.000 0.239 21 A C 0.733 178.335 177.584 0.029 0.000 1.068 21 A CA 0.407 52.464 52.037 0.032 0.000 0.766 21 A CB 0.228 19.253 19.000 0.040 0.000 1.003 21 A HN 1.288 nan 8.150 nan 0.000 0.497 22 A N 3.669 126.505 122.820 0.027 0.000 2.322 22 A HA 0.687 5.002 4.320 -0.008 0.000 0.269 22 A C -2.256 175.345 177.584 0.028 0.000 1.094 22 A CA -1.616 50.435 52.037 0.024 0.000 0.807 22 A CB -0.197 18.816 19.000 0.022 0.000 1.047 22 A HN 0.672 nan 8.150 nan 0.000 0.487 23 P HA 0.201 nan 4.420 nan 0.000 0.272 23 P C -0.497 176.820 177.300 0.029 0.000 1.230 23 P CA -0.169 62.949 63.100 0.030 0.000 0.788 23 P CB 0.401 32.118 31.700 0.027 0.000 0.949 24 V N 2.765 122.698 119.914 0.032 0.000 2.488 24 V HA 0.062 4.177 4.120 -0.008 0.000 0.277 24 V C 0.962 177.071 176.094 0.025 0.000 1.046 24 V CA -0.103 62.214 62.300 0.029 0.000 0.986 24 V CB -0.035 31.807 31.823 0.032 0.000 0.989 24 V HN 0.469 nan 8.190 nan 0.000 0.475 25 E N 3.847 124.059 120.200 0.021 0.000 2.383 25 E HA 0.153 4.498 4.350 -0.008 0.000 0.264 25 E C 1.098 177.708 176.600 0.016 0.000 1.050 25 E CA -0.184 56.227 56.400 0.018 0.000 0.896 25 E CB 0.749 30.459 29.700 0.015 0.000 0.982 25 E HN 0.434 nan 8.360 nan 0.000 0.424 26 R N 1.882 122.391 120.500 0.015 0.000 2.117 26 R HA -0.231 4.104 4.340 -0.008 0.000 0.243 26 R C 1.801 178.108 176.300 0.011 0.000 1.143 26 R CA 1.715 57.823 56.100 0.014 0.000 0.968 26 R CB -0.137 30.170 30.300 0.012 0.000 0.863 26 R HN 0.568 nan 8.270 nan 0.000 0.444 27 A N 0.253 123.080 122.820 0.011 0.000 2.070 27 A HA -0.143 4.172 4.320 -0.008 0.000 0.220 27 A C 1.775 179.365 177.584 0.010 0.000 1.159 27 A CA 1.047 53.090 52.037 0.009 0.000 0.656 27 A CB -0.106 18.899 19.000 0.009 0.000 0.800 27 A HN 0.304 nan 8.150 nan 0.000 0.453 28 Q N -0.476 119.331 119.800 0.011 0.000 2.424 28 Q HA 0.196 4.531 4.340 -0.008 0.000 0.204 28 Q C 0.225 176.231 176.000 0.010 0.000 0.933 28 Q CA 0.093 55.903 55.803 0.012 0.000 0.929 28 Q CB -0.199 28.547 28.738 0.014 0.000 1.037 28 Q HN 0.624 nan 8.270 nan 0.000 0.511 29 L N 0.272 121.501 121.223 0.010 0.000 2.456 29 L HA 0.111 4.447 4.340 -0.008 0.000 0.272 29 L C 1.412 178.285 176.870 0.004 0.000 1.189 29 L CA 0.767 55.612 54.840 0.008 0.000 0.846 29 L CB 0.182 42.246 42.059 0.008 0.000 1.111 29 L HN 0.400 nan 8.230 nan 0.000 0.475 30 G N 1.955 110.755 108.800 0.000 0.000 2.245 30 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.264 30 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.264 30 G C 0.551 175.450 174.900 -0.001 0.000 0.985 30 G CA 0.068 45.166 45.100 -0.002 0.000 0.625 30 G HN 1.027 nan 8.290 nan 0.000 0.536 31 G N -0.051 108.751 108.800 0.003 0.000 2.528 31 G HA2 0.622 4.577 3.960 -0.008 0.000 0.289 31 G HA3 0.622 4.577 3.960 -0.008 0.000 0.289 31 G C -0.524 174.379 174.900 0.005 0.000 1.192 31 G CA -0.203 44.900 45.100 0.004 0.000 0.921 31 G HN 0.109 nan 8.290 nan 0.000 0.512 32 P HA -0.021 nan 4.420 nan 0.000 0.220 32 P C 1.242 178.548 177.300 0.010 0.000 1.152 32 P CA 0.901 64.005 63.100 0.007 0.000 0.812 32 P CB 0.386 32.090 31.700 0.007 0.000 0.792 33 E N -0.273 119.933 120.200 0.011 0.000 2.072 33 E HA -0.162 4.184 4.350 -0.008 0.000 0.191 33 E C 1.942 178.551 176.600 0.015 0.000 0.985 33 E CA 0.620 57.028 56.400 0.015 0.000 0.801 33 E CB -0.545 29.165 29.700 0.016 0.000 0.750 33 E HN -0.032 nan 8.360 nan 0.000 0.452 34 L N 1.145 122.376 121.223 0.013 0.000 2.083 34 L HA -0.180 4.156 4.340 -0.008 0.000 0.209 34 L C 2.094 178.970 176.870 0.010 0.000 1.083 34 L CA 1.774 56.621 54.840 0.013 0.000 0.752 34 L CB -0.412 41.654 42.059 0.012 0.000 0.899 34 L HN 0.168 nan 8.230 nan 0.000 0.433 35 Q N -0.824 118.979 119.800 0.006 0.000 2.124 35 Q HA -0.207 4.128 4.340 -0.008 0.000 0.202 35 Q C 2.318 178.322 176.000 0.007 0.000 0.977 35 Q CA 1.762 57.567 55.803 0.004 0.000 0.850 35 Q CB -0.164 28.575 28.738 0.001 0.000 0.901 35 Q HN 0.516 nan 8.270 nan 0.000 0.429 36 R N 0.105 120.612 120.500 0.011 0.000 2.081 36 R HA -0.152 4.183 4.340 -0.008 0.000 0.235 36 R C 2.327 178.636 176.300 0.015 0.000 1.131 36 R CA 1.095 57.203 56.100 0.015 0.000 0.960 36 R CB -0.420 29.892 30.300 0.020 0.000 0.856 36 R HN 0.195 nan 8.270 nan 0.000 0.436 37 L N 1.093 122.325 121.223 0.016 0.000 2.017 37 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 37 L C 2.422 179.301 176.870 0.015 0.000 1.073 37 L CA 2.426 57.276 54.840 0.016 0.000 0.745 37 L CB -0.906 41.164 42.059 0.018 0.000 0.894 37 L HN 0.283 nan 8.230 nan 0.000 0.432 38 T N -2.981 111.581 114.554 0.013 0.000 2.821 38 T HA -0.277 4.069 4.350 -0.008 0.000 0.267 38 T C 1.846 176.551 174.700 0.008 0.000 1.046 38 T CA 1.492 63.599 62.100 0.012 0.000 1.139 38 T CB -0.623 68.248 68.868 0.005 0.000 0.871 38 T HN 0.600 nan 8.240 nan 0.000 0.454 39 Q N 0.571 120.374 119.800 0.005 0.000 2.084 39 Q HA -0.150 4.185 4.340 -0.008 0.000 0.202 39 Q C 2.590 178.592 176.000 0.004 0.000 0.978 39 Q CA 1.340 57.144 55.803 0.002 0.000 0.844 39 Q CB -0.124 28.615 28.738 0.002 0.000 0.898 39 Q HN 0.446 nan 8.270 nan 0.000 0.426 40 R N 0.242 120.746 120.500 0.007 0.000 2.073 40 R HA -0.066 4.269 4.340 -0.008 0.000 0.234 40 R C 2.234 178.537 176.300 0.006 0.000 1.134 40 R CA 1.417 57.521 56.100 0.007 0.000 0.952 40 R CB -0.570 29.737 30.300 0.012 0.000 0.850 40 R HN 0.354 nan 8.270 nan 0.000 0.433 41 L N -0.505 120.724 121.223 0.010 0.000 1.978 41 L HA -0.269 4.066 4.340 -0.008 0.000 0.218 41 L C 2.266 179.146 176.870 0.017 0.000 1.075 41 L CA 1.709 56.557 54.840 0.014 0.000 0.767 41 L CB -0.615 41.459 42.059 0.025 0.000 0.890 41 L HN 0.107 nan 8.230 nan 0.000 0.434 42 V N -0.753 119.171 119.914 0.016 0.000 2.407 42 V HA -0.315 3.800 4.120 -0.008 0.000 0.248 42 V C 2.462 178.559 176.094 0.006 0.000 1.055 42 V CA 1.687 63.996 62.300 0.014 0.000 1.049 42 V CB -0.564 31.264 31.823 0.008 0.000 0.662 42 V HN 0.506 nan 8.190 nan 0.000 0.455 43 Q N -0.570 119.231 119.800 0.000 0.000 2.084 43 Q HA -0.160 4.176 4.340 -0.008 0.000 0.202 43 Q C 2.389 178.387 176.000 -0.004 0.000 0.978 43 Q CA 1.807 57.606 55.803 -0.006 0.000 0.844 43 Q CB -0.258 28.473 28.738 -0.012 0.000 0.898 43 Q HN 0.575 nan 8.270 nan 0.000 0.426 44 V N 0.951 120.867 119.914 0.002 0.000 2.358 44 V HA -0.278 3.837 4.120 -0.008 0.000 0.246 44 V C 2.248 178.348 176.094 0.010 0.000 1.047 44 V CA 1.585 63.889 62.300 0.007 0.000 1.035 44 V CB -0.493 31.334 31.823 0.007 0.000 0.658 44 V HN 0.416 nan 8.190 nan 0.000 0.452 45 M N -0.467 119.141 119.600 0.014 0.000 2.117 45 M HA -0.195 4.281 4.480 -0.008 0.000 0.262 45 M C 2.482 178.788 176.300 0.010 0.000 1.065 45 M CA 1.848 57.160 55.300 0.020 0.000 1.114 45 M CB -0.137 32.484 32.600 0.035 0.000 1.361 45 M HN 0.204 nan 8.290 nan 0.000 0.408 46 R N -0.799 119.702 120.500 0.003 0.000 2.090 46 R HA -0.056 4.279 4.340 -0.008 0.000 0.228 46 R C 2.192 178.486 176.300 -0.009 0.000 1.110 46 R CA 1.116 57.212 56.100 -0.007 0.000 0.973 46 R CB -0.188 30.105 30.300 -0.012 0.000 0.869 46 R HN 0.417 nan 8.270 nan 0.000 0.440 47 R N 0.034 120.530 120.500 -0.006 0.000 2.075 47 R HA -0.006 4.329 4.340 -0.008 0.000 0.232 47 R C 1.976 178.275 176.300 -0.001 0.000 1.126 47 R CA 0.959 57.055 56.100 -0.006 0.000 0.963 47 R CB -0.026 30.270 30.300 -0.006 0.000 0.858 47 R HN 0.001 nan 8.270 nan 0.000 0.435 48 R N 0.517 121.020 120.500 0.005 0.000 2.297 48 R HA 0.112 4.447 4.340 -0.008 0.000 0.197 48 R C 0.278 176.580 176.300 0.003 0.000 0.943 48 R CA 0.148 56.254 56.100 0.009 0.000 1.038 48 R CB -0.117 30.194 30.300 0.018 0.000 0.957 48 R HN 0.203 nan 8.270 nan 0.000 0.484 49 R N -0.434 120.065 120.500 -0.002 0.000 3.531 49 R HA -0.146 4.189 4.340 -0.008 0.000 0.280 49 R C -0.122 176.178 176.300 0.001 0.000 1.130 49 R CA 0.858 56.953 56.100 -0.008 0.000 0.757 49 R CB -2.840 27.450 30.300 -0.017 0.000 1.218 49 R HN 0.423 nan 8.270 nan 0.000 0.454 50 C N -2.797 116.511 119.300 0.012 0.000 2.388 50 C HA 0.542 4.997 4.460 -0.008 0.000 0.362 50 C C 2.131 177.147 174.990 0.044 0.000 1.266 50 C CA -0.955 58.076 59.018 0.023 0.000 2.028 50 C CB 1.376 29.127 27.740 0.019 0.000 2.440 50 C HN 0.162 nan 8.230 nan 0.000 0.547 51 V N 3.278 123.234 119.914 0.071 0.000 2.871 51 V HA 0.232 4.347 4.120 -0.008 0.000 0.256 51 V C 1.619 177.823 176.094 0.182 0.000 1.082 51 V CA 1.912 64.284 62.300 0.120 0.000 1.105 51 V CB -0.985 30.955 31.823 0.196 0.000 0.713 51 V HN 1.181 nan 8.190 nan 0.000 0.473 52 G N -0.957 107.924 108.800 0.135 0.000 2.680 52 G HA2 0.672 4.627 3.960 -0.008 0.000 0.290 52 G HA3 0.672 4.627 3.960 -0.008 0.000 0.290 52 G C -2.107 172.862 174.900 0.114 0.000 1.355 52 G CA -0.452 44.743 45.100 0.159 0.000 0.903 52 G HN 0.009 nan 8.290 nan 0.000 0.474 53 L N 0.276 121.570 121.223 0.118 0.000 2.612 53 L HA 0.726 5.061 4.340 -0.008 0.000 0.256 53 L C -0.292 176.613 176.870 0.058 0.000 0.949 53 L CA -0.447 54.431 54.840 0.064 0.000 0.867 53 L CB 2.126 44.205 42.059 0.034 0.000 1.417 53 L HN 0.993 nan 8.230 nan 0.000 0.414 54 S N 2.120 117.812 115.700 -0.013 0.000 2.566 54 S HA 0.824 5.289 4.470 -0.008 0.000 0.298 54 S C 0.832 175.415 174.600 -0.029 0.000 1.083 54 S CA -0.153 58.050 58.200 0.006 0.000 0.978 54 S CB 1.713 64.929 63.200 0.028 0.000 1.073 54 S HN 1.136 nan 8.310 nan 0.000 0.491 55 A N 1.374 124.198 122.820 0.007 0.000 1.940 55 A HA 0.121 4.437 4.320 -0.008 0.000 0.219 55 A C -0.686 176.885 177.584 -0.021 0.000 1.176 55 A CA 1.508 53.544 52.037 -0.003 0.000 0.631 55 A CB -2.082 16.929 19.000 0.019 0.000 0.814 55 A HN 0.719 nan 8.150 nan 0.000 0.446 56 P HA -0.165 nan 4.420 nan 0.000 0.219 56 P C 1.273 178.540 177.300 -0.056 0.000 1.146 56 P CA 1.310 64.400 63.100 -0.016 0.000 0.808 56 P CB -0.074 31.637 31.700 0.018 0.000 0.779 57 Q N -1.229 118.502 119.800 -0.114 0.000 2.369 57 Q HA 0.023 4.358 4.340 -0.008 0.000 0.206 57 Q C 1.276 177.194 176.000 -0.137 0.000 0.963 57 Q CA 0.692 56.410 55.803 -0.142 0.000 0.894 57 Q CB -0.232 28.375 28.738 -0.218 0.000 0.965 57 Q HN 0.334 nan 8.270 nan 0.000 0.475 58 L N -0.585 120.569 121.223 -0.116 0.000 2.685 58 L HA 0.261 4.597 4.340 -0.008 0.000 0.233 58 L C 0.754 177.545 176.870 -0.131 0.000 1.173 58 L CA 0.143 54.895 54.840 -0.147 0.000 0.961 58 L CB 0.121 42.134 42.059 -0.078 0.000 1.217 58 L HN 0.344 nan 8.230 nan 0.000 0.478 59 G N 0.362 109.105 108.800 -0.094 0.000 2.143 59 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.249 59 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.249 59 G C 0.053 174.953 174.900 -0.000 0.000 0.981 59 G CA -0.001 45.079 45.100 -0.033 0.000 0.665 59 G HN 0.145 nan 8.290 nan 0.000 0.528 60 V N 2.072 121.983 119.914 -0.005 0.000 2.313 60 V HA 0.451 4.566 4.120 -0.008 0.000 0.278 60 V C -1.682 174.421 176.094 0.015 0.000 1.017 60 V CA -1.311 60.995 62.300 0.010 0.000 0.823 60 V CB 1.919 33.748 31.823 0.011 0.000 1.010 60 V HN 0.172 nan 8.190 nan 0.000 0.443 61 P HA 0.318 nan 4.420 nan 0.000 0.214 61 P C -0.306 177.010 177.300 0.027 0.000 1.826 61 P CA -0.240 62.875 63.100 0.025 0.000 0.977 61 P CB 0.267 31.982 31.700 0.025 0.000 1.930 62 R N 0.867 121.384 120.500 0.029 0.000 2.854 62 R HA 0.342 4.677 4.340 -0.008 0.000 0.271 62 R C 0.288 176.613 176.300 0.042 0.000 0.994 62 R CA -0.897 55.222 56.100 0.033 0.000 0.945 62 R CB 1.269 31.587 30.300 0.031 0.000 1.194 62 R HN 0.266 nan 8.270 nan 0.000 0.476 63 Q N 1.214 121.042 119.800 0.047 0.000 2.837 63 Q HA 0.306 4.641 4.340 -0.008 0.000 0.235 63 Q C -0.655 175.389 176.000 0.074 0.000 1.348 63 Q CA -0.123 55.715 55.803 0.058 0.000 0.990 63 Q CB 0.563 29.334 28.738 0.055 0.000 1.570 63 Q HN 0.141 nan 8.270 nan 0.000 0.575 64 V N 3.193 123.152 119.914 0.076 0.000 2.760 64 V HA 0.573 4.689 4.120 -0.008 0.000 0.309 64 V C -0.754 175.403 176.094 0.104 0.000 1.077 64 V CA -1.013 61.342 62.300 0.091 0.000 0.910 64 V CB 1.743 33.605 31.823 0.064 0.000 1.008 64 V HN 0.501 nan 8.190 nan 0.000 0.424 65 L N 2.252 123.564 121.223 0.150 0.000 2.479 65 L HA 1.159 5.494 4.340 -0.008 0.000 0.255 65 L C -0.548 176.439 176.870 0.195 0.000 1.026 65 L CA -0.832 54.103 54.840 0.158 0.000 0.842 65 L CB 1.926 44.084 42.059 0.165 0.000 1.444 65 L HN 0.819 nan 8.230 nan 0.000 0.409 66 A N 1.496 124.421 122.820 0.176 0.000 2.515 66 A HA 0.982 5.297 4.320 -0.008 0.000 0.296 66 A C -1.449 176.267 177.584 0.220 0.000 1.094 66 A CA -0.620 51.525 52.037 0.180 0.000 0.718 66 A CB 1.670 20.735 19.000 0.107 0.000 1.307 66 A HN 0.791 nan 8.150 nan 0.000 0.408 67 L N 0.630 122.006 121.223 0.256 0.000 2.464 67 L HA 0.748 5.084 4.340 -0.008 0.000 0.266 67 L C -0.571 176.540 176.870 0.403 0.000 0.965 67 L CA -0.246 54.819 54.840 0.376 0.000 0.833 67 L CB 2.309 44.637 42.059 0.449 0.000 1.296 67 L HN 0.913 nan 8.230 nan 0.000 0.405 68 E N 3.123 123.560 120.200 0.395 0.000 2.388 68 E HA 0.451 4.797 4.350 -0.008 0.000 0.289 68 E C -2.121 174.332 176.600 -0.245 0.000 0.944 68 E CA -0.727 55.753 56.400 0.134 0.000 0.792 68 E CB 2.759 32.486 29.700 0.045 0.000 1.239 68 E HN 0.444 nan 8.360 nan 0.000 0.412 69 L N 5.742 126.499 121.223 -0.776 0.000 2.454 69 L HA 0.548 4.883 4.340 -0.008 0.000 0.258 69 L C -2.866 173.746 176.870 -0.429 0.000 1.025 69 L CA -1.809 52.595 54.840 -0.727 0.000 0.901 69 L CB 1.256 42.603 42.059 -1.187 0.000 1.210 69 L HN 0.337 nan 8.230 nan 0.000 0.457 70 P HA 0.143 nan 4.420 nan 0.000 0.272 70 P C 0.470 177.694 177.300 -0.126 0.000 1.223 70 P CA -0.051 62.962 63.100 -0.144 0.000 0.784 70 P CB 0.772 32.413 31.700 -0.098 0.000 0.923 71 E N 2.091 122.238 120.200 -0.088 0.000 2.085 71 E HA -0.269 4.076 4.350 -0.008 0.000 0.194 71 E C 1.721 178.279 176.600 -0.069 0.000 0.994 71 E CA 1.561 57.919 56.400 -0.070 0.000 0.801 71 E CB -0.387 29.285 29.700 -0.047 0.000 0.743 71 E HN 0.470 nan 8.360 nan 0.000 0.453 72 A N 1.034 123.815 122.820 -0.064 0.000 1.883 72 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 72 A C 2.150 179.692 177.584 -0.069 0.000 1.186 72 A CA 1.501 53.503 52.037 -0.059 0.000 0.624 72 A CB -0.722 18.247 19.000 -0.051 0.000 0.822 72 A HN 0.399 nan 8.150 nan 0.000 0.444 73 L N -0.619 120.556 121.223 -0.080 0.000 2.056 73 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 73 L C 2.534 179.342 176.870 -0.103 0.000 1.078 73 L CA 2.041 56.830 54.840 -0.085 0.000 0.749 73 L CB -1.002 41.005 42.059 -0.087 0.000 0.901 73 L HN 0.494 nan 8.230 nan 0.000 0.433 74 C N 0.116 119.348 119.300 -0.113 0.000 2.413 74 C HA -0.165 4.290 4.460 -0.008 0.000 0.276 74 C C 2.899 177.821 174.990 -0.112 0.000 1.248 74 C CA 0.960 59.905 59.018 -0.121 0.000 1.742 74 C CB -0.916 26.761 27.740 -0.106 0.000 2.017 74 C HN 0.519 nan 8.230 nan 0.000 0.481 75 R N 0.284 120.732 120.500 -0.088 0.000 2.276 75 R HA -0.029 4.306 4.340 -0.008 0.000 0.203 75 R C 1.830 178.082 176.300 -0.079 0.000 1.017 75 R CA 0.688 56.742 56.100 -0.077 0.000 1.010 75 R CB -0.228 30.036 30.300 -0.059 0.000 0.900 75 R HN 0.687 nan 8.270 nan 0.000 0.469 76 E N 0.068 120.217 120.200 -0.085 0.000 2.338 76 E HA -0.112 4.233 4.350 -0.008 0.000 0.197 76 E C 0.338 176.878 176.600 -0.100 0.000 1.007 76 E CA 0.273 56.624 56.400 -0.082 0.000 0.849 76 E CB 0.101 29.756 29.700 -0.077 0.000 0.774 76 E HN 0.136 nan 8.360 nan 0.000 0.506 77 C N 2.593 121.815 119.300 -0.130 0.000 2.499 77 C HA 0.244 4.699 4.460 -0.008 0.000 0.386 77 C C -2.275 172.637 174.990 -0.130 0.000 1.293 77 C CA -2.471 56.451 59.018 -0.160 0.000 1.884 77 C CB -0.196 27.399 27.740 -0.242 0.000 2.509 77 C HN 0.072 nan 8.230 nan 0.000 0.566 78 P HA 0.052 nan 4.420 nan 0.000 0.263 78 P C -1.776 175.470 177.300 -0.091 0.000 1.175 78 P CA -0.686 62.362 63.100 -0.086 0.000 0.761 78 P CB 0.136 31.792 31.700 -0.074 0.000 0.794 79 P HA -0.182 nan 4.420 nan 0.000 0.218 79 P C 1.486 178.751 177.300 -0.059 0.000 1.148 79 P CA 1.499 64.562 63.100 -0.062 0.000 0.822 79 P CB 0.146 31.821 31.700 -0.042 0.000 0.784 80 R N 0.442 120.912 120.500 -0.050 0.000 2.073 80 R HA -0.155 4.180 4.340 -0.008 0.000 0.234 80 R C 2.662 178.929 176.300 -0.055 0.000 1.134 80 R CA 1.756 57.833 56.100 -0.037 0.000 0.952 80 R CB -0.835 29.451 30.300 -0.024 0.000 0.850 80 R HN 0.074 nan 8.270 nan 0.000 0.433 81 Q N -0.091 119.656 119.800 -0.088 0.000 2.119 81 Q HA -0.160 4.175 4.340 -0.008 0.000 0.201 81 Q C 2.203 178.065 176.000 -0.230 0.000 0.972 81 Q CA 1.454 57.168 55.803 -0.148 0.000 0.847 81 Q CB 0.010 28.646 28.738 -0.171 0.000 0.903 81 Q HN 0.286 nan 8.270 nan 0.000 0.433 82 R N -0.540 119.841 120.500 -0.199 0.000 2.081 82 R HA -0.138 4.197 4.340 -0.008 0.000 0.235 82 R C 2.084 178.299 176.300 -0.142 0.000 1.131 82 R CA 1.259 57.232 56.100 -0.212 0.000 0.960 82 R CB -0.237 29.973 30.300 -0.150 0.000 0.856 82 R HN 0.312 nan 8.270 nan 0.000 0.436 83 A N 0.896 123.667 122.820 -0.082 0.000 1.873 83 A HA -0.157 4.158 4.320 -0.008 0.000 0.215 83 A C 2.013 179.594 177.584 -0.005 0.000 1.186 83 A CA 1.009 53.029 52.037 -0.029 0.000 0.616 83 A CB -0.586 18.408 19.000 -0.009 0.000 0.823 83 A HN 0.336 nan 8.150 nan 0.000 0.442 84 L N -0.060 121.156 121.223 -0.012 0.000 2.012 84 L HA -0.131 4.204 4.340 -0.008 0.000 0.210 84 L C 2.280 179.197 176.870 0.078 0.000 1.073 84 L CA 1.955 56.840 54.840 0.074 0.000 0.748 84 L CB -0.411 41.701 42.059 0.088 0.000 0.891 84 L HN 0.346 nan 8.230 nan 0.000 0.431 85 R N -0.600 119.768 120.500 -0.220 0.000 2.313 85 R HA 0.069 4.404 4.340 -0.008 0.000 0.199 85 R C 0.030 176.334 176.300 0.006 0.000 0.958 85 R CA 0.170 56.047 56.100 -0.371 0.000 1.047 85 R CB -0.110 29.655 30.300 -0.892 0.000 0.955 85 R HN 0.479 nan 8.270 nan 0.000 0.481 86 Q N 0.247 120.069 119.800 0.037 0.000 2.451 86 Q HA -0.210 4.125 4.340 -0.008 0.000 0.305 86 Q C -0.633 175.448 176.000 0.134 0.000 1.345 86 Q CA 0.530 56.393 55.803 0.101 0.000 0.854 86 Q CB -1.260 27.570 28.738 0.153 0.000 1.162 86 Q HN 0.426 nan 8.270 nan 0.000 0.440 87 M N 1.333 120.948 119.600 0.025 0.000 2.084 87 M HA 0.179 4.654 4.480 -0.008 0.000 0.351 87 M C -0.404 175.934 176.300 0.064 0.000 1.240 87 M CA 0.195 55.518 55.300 0.038 0.000 1.083 87 M CB 0.600 33.057 32.600 -0.239 0.000 1.593 87 M HN 0.042 nan 8.290 nan 0.000 0.463 88 E N 5.332 125.634 120.200 0.169 0.000 2.343 88 E HA 0.571 4.917 4.350 -0.008 0.000 0.270 88 E C -2.673 174.025 176.600 0.164 0.000 0.895 88 E CA -1.821 54.665 56.400 0.143 0.000 0.767 88 E CB 1.647 31.454 29.700 0.177 0.000 1.248 88 E HN 0.420 nan 8.360 nan 0.000 0.440 89 P HA 0.267 nan 4.420 nan 0.000 0.274 89 P C -0.800 176.576 177.300 0.127 0.000 1.231 89 P CA -0.043 63.038 63.100 -0.032 0.000 0.790 89 P CB 0.185 31.861 31.700 -0.040 0.000 0.951 90 F N -0.962 119.038 119.950 0.084 0.000 2.654 90 F HA 0.717 5.240 4.527 -0.008 0.000 0.308 90 F C -2.974 172.792 175.800 -0.058 0.000 1.108 90 F CA -2.888 55.130 58.000 0.030 0.000 0.957 90 F CB 0.954 40.017 39.000 0.106 0.000 1.309 90 F HN 0.107 nan 8.300 nan 0.000 0.446 91 P HA 0.220 nan 4.420 nan 0.000 0.277 91 P C -0.834 176.490 177.300 0.040 0.000 1.271 91 P CA -0.415 62.698 63.100 0.021 0.000 0.795 91 P CB 1.481 33.158 31.700 -0.039 0.000 1.101 92 L N 1.388 122.610 121.223 -0.002 0.000 2.499 92 L HA 0.115 4.450 4.340 -0.008 0.000 0.273 92 L C 0.253 177.080 176.870 -0.072 0.000 1.195 92 L CA 0.941 55.782 54.840 0.002 0.000 0.882 92 L CB -0.478 41.572 42.059 -0.014 0.000 1.133 92 L HN 0.308 nan 8.230 nan 0.000 0.483 93 R N 3.764 124.228 120.500 -0.060 0.000 2.621 93 R HA 0.689 5.024 4.340 -0.008 0.000 0.284 93 R C -1.589 174.661 176.300 -0.084 0.000 0.998 93 R CA -0.950 55.046 56.100 -0.172 0.000 0.895 93 R CB 2.211 32.369 30.300 -0.237 0.000 1.195 93 R HN 0.461 nan 8.270 nan 0.000 0.450 94 V N 3.814 123.600 119.914 -0.214 0.000 2.495 94 V HA 0.524 4.639 4.120 -0.008 0.000 0.298 94 V C -0.902 175.039 176.094 -0.254 0.000 1.031 94 V CA -0.628 61.617 62.300 -0.091 0.000 0.871 94 V CB 1.446 33.232 31.823 -0.062 0.000 0.988 94 V HN 0.536 nan 8.190 nan 0.000 0.432 95 F N 3.077 123.053 119.950 0.044 0.000 2.495 95 F HA 0.716 5.239 4.527 -0.007 0.000 0.327 95 F C -0.050 175.774 175.800 0.040 0.000 1.103 95 F CA -0.765 57.263 58.000 0.047 0.000 0.949 95 F CB 2.201 41.241 39.000 0.067 0.000 1.142 95 F HN 0.165 nan 8.300 nan 0.000 0.457 96 V N 3.168 123.202 119.914 0.200 0.000 2.540 96 V HA 0.321 4.437 4.120 -0.008 0.000 0.302 96 V C -0.532 175.643 176.094 0.134 0.000 1.035 96 V CA -1.299 61.077 62.300 0.128 0.000 0.873 96 V CB 1.653 33.517 31.823 0.068 0.000 0.992 96 V HN 0.827 nan 8.190 nan 0.000 0.428 97 N N 2.056 120.818 118.700 0.104 0.000 2.725 97 N HA -0.120 4.615 4.740 -0.008 0.000 0.251 97 N C -2.212 173.353 175.510 0.092 0.000 1.031 97 N CA 0.591 53.691 53.050 0.083 0.000 0.720 97 N CB -1.200 37.325 38.487 0.064 0.000 0.930 97 N HN 0.557 nan 8.380 nan 0.000 0.543 98 P HA 0.258 nan 4.420 nan 0.000 0.277 98 P C -0.113 177.193 177.300 0.010 0.000 1.240 98 P CA -0.158 62.979 63.100 0.062 0.000 0.798 98 P CB 1.179 32.881 31.700 0.003 0.000 0.979 99 S N 1.247 116.939 115.700 -0.013 0.000 2.599 99 S HA 0.704 5.169 4.470 -0.008 0.000 0.294 99 S C -0.951 173.608 174.600 -0.068 0.000 1.094 99 S CA -0.796 57.387 58.200 -0.028 0.000 0.931 99 S CB 1.358 64.552 63.200 -0.009 0.000 1.093 99 S HN 0.357 nan 8.310 nan 0.000 0.488 100 L N 1.425 122.609 121.223 -0.064 0.000 2.362 100 L HA 0.719 5.054 4.340 -0.008 0.000 0.275 100 L C -0.457 176.364 176.870 -0.082 0.000 0.998 100 L CA -0.577 54.211 54.840 -0.087 0.000 0.820 100 L CB 1.913 43.929 42.059 -0.072 0.000 1.270 100 L HN 0.965 nan 8.230 nan 0.000 0.415 101 R N 3.480 123.918 120.500 -0.103 0.000 2.562 101 R HA 0.748 5.083 4.340 -0.008 0.000 0.298 101 R C -1.665 174.535 176.300 -0.166 0.000 0.961 101 R CA -0.668 55.361 56.100 -0.117 0.000 0.881 101 R CB 1.745 31.989 30.300 -0.093 0.000 1.159 101 R HN 0.504 nan 8.270 nan 0.000 0.450 102 V N 6.761 126.535 119.914 -0.234 0.000 2.461 102 V HA 0.142 4.257 4.120 -0.008 0.000 0.275 102 V C 0.983 176.918 176.094 -0.265 0.000 1.047 102 V CA -0.178 61.909 62.300 -0.356 0.000 0.955 102 V CB 1.390 32.791 31.823 -0.703 0.000 0.988 102 V HN 0.829 nan 8.190 nan 0.000 0.471 103 L N 2.060 123.155 121.223 -0.214 0.000 2.470 103 L HA 0.385 4.720 4.340 -0.008 0.000 0.219 103 L C 0.376 177.169 176.870 -0.128 0.000 1.071 103 L CA 0.527 55.279 54.840 -0.146 0.000 0.850 103 L CB 0.359 42.350 42.059 -0.114 0.000 1.040 103 L HN 0.624 nan 8.230 nan 0.000 0.475 104 D N -0.490 119.828 120.400 -0.136 0.000 2.479 104 D HA 0.087 4.722 4.640 -0.008 0.000 0.246 104 D C 0.556 176.810 176.300 -0.077 0.000 1.336 104 D CA -0.087 53.866 54.000 -0.079 0.000 0.967 104 D CB 1.565 42.348 40.800 -0.030 0.000 1.275 104 D HN -0.036 nan 8.370 nan 0.000 0.577 105 S N 3.101 118.741 115.700 -0.099 0.000 2.607 105 S HA 0.007 4.472 4.470 -0.008 0.000 0.224 105 S C 1.043 175.764 174.600 0.201 0.000 0.969 105 S CA -0.366 57.814 58.200 -0.034 0.000 0.927 105 S CB -0.062 63.057 63.200 -0.135 0.000 0.772 105 S HN 0.462 nan 8.310 nan 0.000 0.533 106 R N 1.227 121.798 120.500 0.118 0.000 2.585 106 R HA 0.229 4.564 4.340 -0.008 0.000 0.275 106 R C -0.605 175.779 176.300 0.139 0.000 1.018 106 R CA -0.081 56.083 56.100 0.107 0.000 1.072 106 R CB 0.192 30.530 30.300 0.062 0.000 0.953 106 R HN 0.399 nan 8.270 nan 0.000 0.419 107 L N 4.609 125.878 121.223 0.076 0.000 2.334 107 L HA 0.435 4.771 4.340 -0.008 0.000 0.277 107 L C -0.585 176.277 176.870 -0.013 0.000 1.075 107 L CA -0.938 53.909 54.840 0.012 0.000 0.804 107 L CB 1.801 43.836 42.059 -0.041 0.000 1.174 107 L HN 0.411 nan 8.230 nan 0.000 0.438 108 V N 1.320 121.217 119.914 -0.028 0.000 2.588 108 V HA 0.427 4.542 4.120 -0.008 0.000 0.304 108 V C -0.264 175.759 176.094 -0.118 0.000 1.042 108 V CA -0.494 61.772 62.300 -0.057 0.000 0.877 108 V CB 2.151 34.022 31.823 0.080 0.000 0.996 108 V HN 0.754 nan 8.190 nan 0.000 0.425 109 T N 5.438 119.815 114.554 -0.296 0.000 2.786 109 T HA 0.783 5.128 4.350 -0.008 0.000 0.283 109 T C -1.030 173.400 174.700 -0.449 0.000 0.992 109 T CA -0.100 61.858 62.100 -0.237 0.000 0.954 109 T CB 0.517 69.284 68.868 -0.169 0.000 0.934 109 T HN 0.342 nan 8.240 nan 0.000 0.440 110 F N 2.391 122.413 119.950 0.119 0.000 2.662 110 F HA 0.516 5.038 4.527 -0.008 0.000 0.312 110 F C -2.494 173.410 175.800 0.173 0.000 1.113 110 F CA -2.531 55.578 58.000 0.181 0.000 0.951 110 F CB 1.487 40.706 39.000 0.365 0.000 1.344 110 F HN 0.270 nan 8.300 nan 0.000 0.462 111 P HA 0.190 nan 4.420 nan 0.000 0.271 111 P C -1.332 176.130 177.300 0.269 0.000 1.216 111 P CA -0.053 63.212 63.100 0.276 0.000 0.771 111 P CB 0.453 32.279 31.700 0.210 0.000 0.864 112 E N 1.353 121.630 120.200 0.128 0.000 2.416 112 E HA 0.778 5.124 4.350 -0.008 0.000 0.273 112 E C -0.705 175.700 176.600 -0.326 0.000 0.935 112 E CA -1.236 55.143 56.400 -0.035 0.000 0.784 112 E CB 1.608 31.254 29.700 -0.091 0.000 1.301 112 E HN 0.370 nan 8.360 nan 0.000 0.454 113 G N -0.366 108.201 108.800 -0.388 0.000 3.209 113 G HA2 0.653 4.608 3.960 -0.008 0.000 0.236 113 G HA3 0.653 4.608 3.960 -0.008 0.000 0.236 113 G C -0.972 173.603 174.900 -0.541 0.000 1.329 113 G CA -0.468 44.302 45.100 -0.549 0.000 1.015 113 G HN 1.157 nan 8.290 nan 0.000 0.571 114 C N -1.704 117.482 119.300 -0.190 0.000 2.989 114 C HA 0.583 5.038 4.460 -0.008 0.000 0.397 114 C C 0.702 175.808 174.990 0.193 0.000 1.022 114 C CA -0.784 58.310 59.018 0.127 0.000 1.232 114 C CB 1.456 29.420 27.740 0.372 0.000 1.638 114 C HN 0.728 nan 8.230 nan 0.000 0.534 115 E N 1.331 121.626 120.200 0.158 0.000 2.267 115 E HA -0.108 4.237 4.350 -0.008 0.000 0.197 115 E C 1.635 178.336 176.600 0.169 0.000 0.998 115 E CA 1.420 57.899 56.400 0.131 0.000 0.830 115 E CB 0.105 29.851 29.700 0.077 0.000 0.751 115 E HN 0.824 nan 8.360 nan 0.000 0.491 116 S N 0.177 116.012 115.700 0.224 0.000 2.631 116 S HA 0.063 4.528 4.470 -0.008 0.000 0.217 116 S C 0.645 175.413 174.600 0.280 0.000 0.958 116 S CA 0.006 58.338 58.200 0.220 0.000 0.920 116 S CB 0.510 63.845 63.200 0.226 0.000 0.776 116 S HN -0.061 nan 8.310 nan 0.000 0.517 117 V N 1.987 122.115 119.914 0.356 0.000 2.468 117 V HA 0.431 4.546 4.120 -0.008 0.000 0.256 117 V C 0.227 176.591 176.094 0.451 0.000 0.998 117 V CA -0.993 61.559 62.300 0.420 0.000 1.114 117 V CB 0.095 32.264 31.823 0.577 0.000 1.378 117 V HN 0.364 nan 8.190 nan 0.000 0.573 118 A N 1.195 124.210 122.820 0.325 0.000 2.546 118 A HA 0.494 4.809 4.320 -0.008 0.000 0.243 118 A C 1.554 179.258 177.584 0.200 0.000 1.063 118 A CA 1.147 53.322 52.037 0.229 0.000 0.757 118 A CB -0.194 18.904 19.000 0.165 0.000 0.991 118 A HN 2.028 nan 8.150 nan 0.000 0.503 119 G N 0.556 109.377 108.800 0.035 0.000 2.157 119 G HA2 -0.173 3.782 3.960 -0.008 0.000 0.239 119 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.239 119 G C -0.181 174.362 174.900 -0.594 0.000 0.982 119 G CA 0.291 45.239 45.100 -0.254 0.000 0.650 119 G HN 0.801 nan 8.290 nan 0.000 0.527 120 F N -0.589 119.334 119.950 -0.046 0.000 2.603 120 F HA 0.846 5.370 4.527 -0.006 0.000 0.317 120 F C 0.364 176.094 175.800 -0.116 0.000 1.066 120 F CA -1.102 56.772 58.000 -0.210 0.000 0.941 120 F CB 1.849 40.631 39.000 -0.363 0.000 1.291 120 F HN -0.001 nan 8.300 nan 0.000 0.472 121 L N 1.501 122.729 121.223 0.009 0.000 2.350 121 L HA 0.973 5.309 4.340 -0.008 0.000 0.260 121 L C -0.843 176.152 176.870 0.209 0.000 1.015 121 L CA -0.966 53.919 54.840 0.075 0.000 0.821 121 L CB 2.220 44.296 42.059 0.028 0.000 1.370 121 L HN 0.783 nan 8.230 nan 0.000 0.416 122 A N 0.353 123.405 122.820 0.386 0.000 2.606 122 A HA 0.615 4.930 4.320 -0.008 0.000 0.293 122 A C -1.318 176.454 177.584 0.313 0.000 1.082 122 A CA -0.478 51.795 52.037 0.394 0.000 0.685 122 A CB 1.270 20.622 19.000 0.586 0.000 1.284 122 A HN 0.651 nan 8.150 nan 0.000 0.408 123 C N 0.844 120.282 119.300 0.230 0.000 2.644 123 C HA 0.565 5.020 4.460 -0.008 0.000 0.417 123 C C 0.279 175.370 174.990 0.168 0.000 1.304 123 C CA -0.007 59.121 59.018 0.183 0.000 2.035 123 C CB -0.286 27.523 27.740 0.116 0.000 2.673 123 C HN 0.548 nan 8.230 nan 0.000 0.602 124 V N 5.704 125.702 119.914 0.140 0.000 2.686 124 V HA 0.417 4.532 4.120 -0.008 0.000 0.306 124 V C -2.332 173.770 176.094 0.012 0.000 1.065 124 V CA -1.293 61.059 62.300 0.088 0.000 0.894 124 V CB 2.070 33.971 31.823 0.130 0.000 1.004 124 V HN 0.701 nan 8.190 nan 0.000 0.424 125 P HA 0.497 nan 4.420 nan 0.000 0.280 125 P C -0.970 176.224 177.300 -0.176 0.000 1.244 125 P CA -0.450 62.588 63.100 -0.104 0.000 0.784 125 P CB 0.910 32.539 31.700 -0.119 0.000 0.913 126 R N 2.007 122.401 120.500 -0.176 0.000 2.771 126 R HA 0.459 4.794 4.340 -0.008 0.000 0.274 126 R C -0.036 176.146 176.300 -0.197 0.000 0.987 126 R CA -0.976 54.976 56.100 -0.246 0.000 0.908 126 R CB 0.975 31.194 30.300 -0.135 0.000 1.213 126 R HN 0.403 nan 8.270 nan 0.000 0.468 127 F N 1.264 121.187 119.950 -0.044 0.000 2.518 127 F HA -0.076 4.445 4.527 -0.010 0.000 0.359 127 F C 2.143 177.918 175.800 -0.042 0.000 1.118 127 F CA -0.021 57.952 58.000 -0.045 0.000 1.287 127 F CB 0.658 39.621 39.000 -0.061 0.000 1.132 127 F HN 0.504 nan 8.300 nan 0.000 0.587 128 Q N 2.712 122.626 119.800 0.190 0.000 2.167 128 Q HA 0.098 4.433 4.340 -0.008 0.000 0.202 128 Q C -0.371 175.654 176.000 0.043 0.000 0.970 128 Q CA 1.257 57.119 55.803 0.099 0.000 0.855 128 Q CB 0.219 29.005 28.738 0.080 0.000 0.911 128 Q HN 0.662 nan 8.270 nan 0.000 0.438 129 A N -0.539 122.290 122.820 0.016 0.000 2.520 129 A HA 0.666 4.981 4.320 -0.008 0.000 0.298 129 A C -1.217 176.303 177.584 -0.108 0.000 1.051 129 A CA -0.207 51.790 52.037 -0.066 0.000 0.690 129 A CB 1.598 20.556 19.000 -0.069 0.000 1.281 129 A HN 0.437 nan 8.150 nan 0.000 0.402 130 V N -0.827 118.987 119.914 -0.168 0.000 3.159 130 V HA 0.828 4.944 4.120 -0.008 0.000 0.308 130 V C -0.810 175.148 176.094 -0.226 0.000 1.190 130 V CA -0.708 61.483 62.300 -0.182 0.000 1.037 130 V CB 1.669 33.400 31.823 -0.153 0.000 1.060 130 V HN 1.110 nan 8.190 nan 0.000 0.437 131 Q N 1.531 121.220 119.800 -0.185 0.000 2.330 131 Q HA 0.660 4.995 4.340 -0.008 0.000 0.269 131 Q C -1.561 174.339 176.000 -0.167 0.000 1.022 131 Q CA -0.725 54.977 55.803 -0.167 0.000 0.796 131 Q CB 2.326 31.008 28.738 -0.095 0.000 1.271 131 Q HN 0.966 nan 8.270 nan 0.000 0.450 132 I N 3.235 123.681 120.570 -0.207 0.000 2.359 132 I HA 0.427 4.592 4.170 -0.008 0.000 0.294 132 I C -0.971 175.057 176.117 -0.148 0.000 0.987 132 I CA -0.196 60.930 61.300 -0.291 0.000 1.225 132 I CB 1.219 38.858 38.000 -0.602 0.000 1.366 132 I HN 0.782 nan 8.210 nan 0.000 0.466 133 S N 5.300 120.961 115.700 -0.066 0.000 2.536 133 S HA 0.991 5.456 4.470 -0.008 0.000 0.287 133 S C -0.436 174.277 174.600 0.188 0.000 1.101 133 S CA -0.215 58.063 58.200 0.129 0.000 0.950 133 S CB 2.007 65.256 63.200 0.081 0.000 1.056 133 S HN 1.025 nan 8.310 nan 0.000 0.481 134 G N 1.113 110.120 108.800 0.345 0.000 2.529 134 G HA2 0.490 4.445 3.960 -0.008 0.000 0.238 134 G HA3 0.490 4.445 3.960 -0.008 0.000 0.238 134 G C -1.996 173.026 174.900 0.204 0.000 1.207 134 G CA -0.858 44.413 45.100 0.285 0.000 0.928 134 G HN 0.792 nan 8.290 nan 0.000 0.495 135 L N 1.514 122.828 121.223 0.151 0.000 2.342 135 L HA 0.450 4.785 4.340 -0.008 0.000 0.271 135 L C -0.429 176.428 176.870 -0.022 0.000 1.008 135 L CA -1.059 53.810 54.840 0.049 0.000 0.818 135 L CB 2.026 44.110 42.059 0.042 0.000 1.296 135 L HN 0.825 nan 8.230 nan 0.000 0.427 136 D N 1.636 121.987 120.400 -0.082 0.000 2.411 136 D HA 0.179 4.814 4.640 -0.008 0.000 0.251 136 D C -2.177 174.089 176.300 -0.057 0.000 1.201 136 D CA -1.968 51.960 54.000 -0.120 0.000 0.996 136 D CB 0.381 41.091 40.800 -0.150 0.000 1.101 136 D HN 0.130 nan 8.370 nan 0.000 0.504 137 P HA -0.029 nan 4.420 nan 0.000 0.225 137 P C 0.078 177.367 177.300 -0.019 0.000 1.148 137 P CA 1.140 64.225 63.100 -0.025 0.000 0.779 137 P CB -0.032 31.652 31.700 -0.025 0.000 0.780 138 N N -1.745 116.940 118.700 -0.026 0.000 2.270 138 N HA 0.189 4.924 4.740 -0.008 0.000 0.198 138 N C 0.952 176.455 175.510 -0.013 0.000 1.117 138 N CA 0.412 53.451 53.050 -0.018 0.000 0.845 138 N CB 0.024 38.497 38.487 -0.023 0.000 0.980 138 N HN -0.005 nan 8.380 nan 0.000 0.486 139 G N 0.931 109.724 108.800 -0.011 0.000 2.148 139 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.254 139 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.254 139 G C -0.298 174.600 174.900 -0.003 0.000 0.981 139 G CA -0.122 44.977 45.100 -0.002 0.000 0.670 139 G HN 0.382 nan 8.290 nan 0.000 0.528 140 E N 0.657 120.848 120.200 -0.014 0.000 2.283 140 E HA 0.309 4.654 4.350 -0.008 0.000 0.278 140 E C 0.154 176.749 176.600 -0.008 0.000 1.027 140 E CA -0.560 55.833 56.400 -0.013 0.000 0.843 140 E CB 0.702 30.387 29.700 -0.025 0.000 1.062 140 E HN 0.227 nan 8.360 nan 0.000 0.401 141 Q N 1.789 121.595 119.800 0.010 0.000 2.297 141 Q HA 0.169 4.504 4.340 -0.008 0.000 0.267 141 Q C -0.144 175.876 176.000 0.032 0.000 1.006 141 Q CA -0.014 55.808 55.803 0.033 0.000 0.896 141 Q CB 1.132 29.892 28.738 0.037 0.000 1.186 141 Q HN 0.402 nan 8.270 nan 0.000 0.392 142 V N -0.147 119.804 119.914 0.061 0.000 2.962 142 V HA 0.874 4.990 4.120 -0.008 0.000 0.313 142 V C -0.397 175.841 176.094 0.241 0.000 1.099 142 V CA -0.885 61.455 62.300 0.066 0.000 0.971 142 V CB 2.390 34.158 31.823 -0.091 0.000 1.028 142 V HN 0.386 nan 8.190 nan 0.000 0.430 143 V N 2.501 122.566 119.914 0.252 0.000 2.971 143 V HA 0.676 4.791 4.120 -0.008 0.000 0.309 143 V C -1.657 174.676 176.094 0.398 0.000 1.130 143 V CA -0.256 62.226 62.300 0.304 0.000 0.964 143 V CB 2.307 34.232 31.823 0.169 0.000 1.029 143 V HN 1.120 nan 8.190 nan 0.000 0.427 144 W N 4.317 125.708 121.300 0.152 0.000 2.968 144 W HA 0.526 5.182 4.660 -0.007 0.000 0.337 144 W C -0.752 175.766 176.519 -0.002 0.000 1.060 144 W CA -0.835 56.566 57.345 0.092 0.000 1.240 144 W CB 1.680 31.239 29.460 0.165 0.000 1.370 144 W HN 0.659 nan 8.180 nan 0.000 0.459 145 Q N 4.577 124.361 119.800 -0.025 0.000 2.274 145 Q HA 0.716 5.052 4.340 -0.008 0.000 0.256 145 Q C -0.972 174.728 176.000 -0.500 0.000 0.927 145 Q CA -0.083 55.588 55.803 -0.220 0.000 0.939 145 Q CB 1.222 29.924 28.738 -0.059 0.000 1.201 145 Q HN 0.533 nan 8.270 nan 0.000 0.426 146 A N 3.005 125.444 122.820 -0.634 0.000 2.475 146 A HA 0.750 5.066 4.320 -0.008 0.000 0.301 146 A C -1.048 176.320 177.584 -0.361 0.000 1.059 146 A CA -0.498 51.117 52.037 -0.704 0.000 0.710 146 A CB 1.969 20.142 19.000 -1.379 0.000 1.288 146 A HN 0.851 nan 8.150 nan 0.000 0.408 147 S N 0.267 115.849 115.700 -0.196 0.000 2.709 147 S HA 0.933 5.398 4.470 -0.008 0.000 0.302 147 S C 0.672 175.271 174.600 -0.003 0.000 1.127 147 S CA 0.114 58.266 58.200 -0.079 0.000 0.905 147 S CB 1.014 64.202 63.200 -0.021 0.000 1.151 147 S HN 2.775 nan 8.310 nan 0.000 0.510 148 G N 1.029 109.865 108.800 0.060 0.000 2.550 148 G HA2 -0.329 3.627 3.960 -0.008 0.000 0.277 148 G HA3 -0.329 3.627 3.960 -0.008 0.000 0.277 148 G C 0.608 175.623 174.900 0.191 0.000 1.190 148 G CA 0.342 45.539 45.100 0.162 0.000 0.971 148 G HN 0.932 nan 8.290 nan 0.000 0.559 149 W N 1.587 122.921 121.300 0.057 0.000 2.363 149 W HA 0.035 4.691 4.660 -0.007 0.000 0.296 149 W C 2.820 179.402 176.519 0.105 0.000 1.212 149 W CA 2.643 60.025 57.345 0.063 0.000 1.260 149 W CB -0.568 28.916 29.460 0.040 0.000 1.131 149 W HN 0.817 nan 8.180 nan 0.000 0.530 150 A N 0.684 123.649 122.820 0.241 0.000 1.902 150 A HA -0.116 4.199 4.320 -0.008 0.000 0.217 150 A C 2.094 179.528 177.584 -0.251 0.000 1.181 150 A CA 2.417 54.488 52.037 0.057 0.000 0.623 150 A CB -1.229 17.705 19.000 -0.110 0.000 0.818 150 A HN 0.245 nan 8.150 nan 0.000 0.443 151 A N -0.218 122.457 122.820 -0.242 0.000 1.933 151 A HA -0.169 4.146 4.320 -0.008 0.000 0.218 151 A C 2.226 179.694 177.584 -0.194 0.000 1.175 151 A CA 1.758 53.645 52.037 -0.251 0.000 0.628 151 A CB -0.495 18.410 19.000 -0.158 0.000 0.814 151 A HN 0.603 nan 8.150 nan 0.000 0.444 152 R N -0.286 120.073 120.500 -0.235 0.000 2.073 152 R HA -0.111 4.224 4.340 -0.008 0.000 0.234 152 R C 1.760 177.896 176.300 -0.274 0.000 1.134 152 R CA 1.803 57.715 56.100 -0.312 0.000 0.952 152 R CB -0.301 29.630 30.300 -0.615 0.000 0.850 152 R HN 0.420 nan 8.270 nan 0.000 0.433 153 I N 1.111 121.501 120.570 -0.299 0.000 2.252 153 I HA -0.238 3.927 4.170 -0.008 0.000 0.245 153 I C 2.407 178.521 176.117 -0.006 0.000 1.102 153 I CA 1.197 62.423 61.300 -0.123 0.000 1.385 153 I CB -0.920 37.089 38.000 0.015 0.000 1.064 153 I HN 0.274 nan 8.210 nan 0.000 0.414 154 I N 0.622 121.148 120.570 -0.074 0.000 2.163 154 I HA -0.357 3.808 4.170 -0.008 0.000 0.243 154 I C 2.678 178.768 176.117 -0.045 0.000 1.085 154 I CA 1.556 62.807 61.300 -0.082 0.000 1.347 154 I CB -0.328 37.537 38.000 -0.225 0.000 1.044 154 I HN 0.301 nan 8.210 nan 0.000 0.408 155 Q N -0.764 119.002 119.800 -0.056 0.000 2.119 155 Q HA -0.269 4.066 4.340 -0.008 0.000 0.201 155 Q C 2.105 178.098 176.000 -0.012 0.000 0.972 155 Q CA 1.698 57.481 55.803 -0.033 0.000 0.847 155 Q CB -0.264 28.449 28.738 -0.041 0.000 0.903 155 Q HN 0.581 nan 8.270 nan 0.000 0.433 156 H N 0.500 119.519 119.070 -0.085 0.000 2.357 156 H HA -0.097 4.455 4.556 -0.007 0.000 0.301 156 H C 1.673 177.000 175.328 -0.002 0.000 1.082 156 H CA 1.436 57.442 56.048 -0.070 0.000 1.342 156 H CB 0.443 30.163 29.762 -0.070 0.000 1.389 156 H HN 0.114 nan 8.280 nan 0.000 0.511 157 E N 0.100 120.448 120.200 0.247 0.000 2.107 157 E HA -0.120 4.226 4.350 -0.008 0.000 0.191 157 E C 2.214 178.900 176.600 0.143 0.000 0.982 157 E CA 0.566 57.128 56.400 0.270 0.000 0.809 157 E CB -0.157 29.676 29.700 0.222 0.000 0.756 157 E HN 0.561 nan 8.360 nan 0.000 0.459 158 M N 1.109 120.739 119.600 0.051 0.000 2.149 158 M HA -0.138 4.337 4.480 -0.008 0.000 0.261 158 M C 1.380 177.678 176.300 -0.002 0.000 1.064 158 M CA 1.223 56.532 55.300 0.014 0.000 1.102 158 M CB -0.852 31.733 32.600 -0.025 0.000 1.369 158 M HN -0.025 nan 8.290 nan 0.000 0.408 159 D N -0.656 119.709 120.400 -0.059 0.000 2.144 159 D HA -0.164 4.471 4.640 -0.008 0.000 0.199 159 D C 1.984 178.220 176.300 -0.107 0.000 0.984 159 D CA 1.091 55.017 54.000 -0.123 0.000 0.834 159 D CB -0.365 40.293 40.800 -0.237 0.000 0.955 159 D HN 0.388 nan 8.370 nan 0.000 0.465 160 H N 0.114 119.152 119.070 -0.053 0.000 2.387 160 H HA 0.003 4.555 4.556 -0.008 0.000 0.299 160 H C 2.218 177.546 175.328 0.001 0.000 1.090 160 H CA 0.633 56.670 56.048 -0.019 0.000 1.332 160 H CB -0.123 29.652 29.762 0.023 0.000 1.386 160 H HN 0.208 nan 8.280 nan 0.000 0.516 161 L N 0.397 121.698 121.223 0.129 0.000 2.362 161 L HA -0.121 4.215 4.340 -0.008 0.000 0.219 161 L C 1.656 178.554 176.870 0.047 0.000 1.134 161 L CA 0.733 55.620 54.840 0.079 0.000 0.807 161 L CB -0.102 41.996 42.059 0.064 0.000 0.927 161 L HN 0.155 nan 8.230 nan 0.000 0.447 162 Q N -0.024 119.792 119.800 0.026 0.000 2.280 162 Q HA 0.161 4.496 4.340 -0.008 0.000 0.201 162 Q C 1.324 177.326 176.000 0.003 0.000 0.890 162 Q CA 0.680 56.488 55.803 0.008 0.000 0.947 162 Q CB 0.925 29.657 28.738 -0.009 0.000 1.081 162 Q HN 0.518 nan 8.270 nan 0.000 0.502 163 G N 1.054 109.865 108.800 0.019 0.000 2.136 163 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.242 163 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.242 163 G C 0.058 174.947 174.900 -0.018 0.000 0.989 163 G CA 0.265 45.376 45.100 0.018 0.000 0.682 163 G HN 0.417 nan 8.290 nan 0.000 0.522 164 C N 1.069 120.332 119.300 -0.061 0.000 2.329 164 C HA 0.843 5.298 4.460 -0.008 0.000 0.329 164 C C 0.654 175.520 174.990 -0.206 0.000 1.275 164 C CA -0.897 58.052 59.018 -0.114 0.000 1.726 164 C CB -0.080 27.589 27.740 -0.118 0.000 2.291 164 C HN 0.425 nan 8.230 nan 0.000 0.514 165 L N 5.668 126.789 121.223 -0.170 0.000 2.313 165 L HA 0.496 4.831 4.340 -0.008 0.000 0.268 165 L C 1.040 177.827 176.870 -0.137 0.000 1.010 165 L CA -0.751 53.978 54.840 -0.186 0.000 0.814 165 L CB 1.415 43.432 42.059 -0.070 0.000 1.304 165 L HN 0.871 nan 8.230 nan 0.000 0.441 166 F N 0.663 120.491 119.950 -0.204 0.000 2.250 166 F HA -0.146 4.377 4.527 -0.007 0.000 0.301 166 F C 1.884 177.665 175.800 -0.032 0.000 1.077 166 F CA 0.958 58.899 58.000 -0.098 0.000 1.348 166 F CB -0.580 38.442 39.000 0.036 0.000 1.040 166 F HN 0.401 nan 8.300 nan 0.000 0.509 167 I N -1.329 118.750 120.570 -0.817 0.000 2.916 167 I HA -0.101 4.064 4.170 -0.008 0.000 0.267 167 I C 0.860 176.766 176.117 -0.351 0.000 1.263 167 I CA 1.066 61.950 61.300 -0.693 0.000 1.471 167 I CB -0.698 36.902 38.000 -0.667 0.000 1.089 167 I HN 0.002 nan 8.210 nan 0.000 0.468 168 D N 1.772 122.024 120.400 -0.247 0.000 2.333 168 D HA 0.010 4.645 4.640 -0.008 0.000 0.208 168 D C 1.603 177.825 176.300 -0.131 0.000 0.984 168 D CA 0.827 54.725 54.000 -0.170 0.000 0.873 168 D CB 0.200 40.918 40.800 -0.136 0.000 0.935 168 D HN 0.516 nan 8.370 nan 0.000 0.521 169 K N -0.073 120.260 120.400 -0.112 0.000 2.402 169 K HA 0.211 4.526 4.320 -0.008 0.000 0.204 169 K C 0.815 177.391 176.600 -0.040 0.000 1.056 169 K CA -0.156 56.086 56.287 -0.075 0.000 1.069 169 K CB 0.847 33.306 32.500 -0.069 0.000 0.888 169 K HN 0.165 nan 8.250 nan 0.000 0.546 170 M N 0.324 119.903 119.600 -0.036 0.000 2.228 170 M HA 0.219 4.694 4.480 -0.008 0.000 0.326 170 M C -0.082 176.222 176.300 0.007 0.000 1.122 170 M CA -0.039 55.284 55.300 0.038 0.000 1.161 170 M CB 0.487 33.123 32.600 0.060 0.000 1.437 170 M HN -0.242 nan 8.290 nan 0.000 0.465 171 D N 1.605 122.031 120.400 0.044 0.000 2.359 171 D HA 0.090 4.725 4.640 -0.008 0.000 0.250 171 D C 0.974 177.303 176.300 0.048 0.000 1.264 171 D CA 0.093 54.111 54.000 0.029 0.000 0.911 171 D CB 0.831 41.653 40.800 0.038 0.000 1.056 171 D HN 0.772 nan 8.370 nan 0.000 0.499 172 S N 4.031 119.729 115.700 -0.003 0.000 2.419 172 S HA -0.149 4.316 4.470 -0.008 0.000 0.233 172 S C 1.641 176.261 174.600 0.034 0.000 1.016 172 S CA 0.460 58.646 58.200 -0.023 0.000 0.974 172 S CB -0.072 63.062 63.200 -0.110 0.000 0.786 172 S HN 0.506 nan 8.310 nan 0.000 0.492 173 R N 1.214 121.731 120.500 0.028 0.000 2.316 173 R HA 0.007 4.342 4.340 -0.008 0.000 0.202 173 R C 1.832 178.176 176.300 0.074 0.000 1.029 173 R CA 1.401 57.523 56.100 0.037 0.000 1.018 173 R CB -0.475 29.834 30.300 0.014 0.000 0.888 173 R HN 0.794 nan 8.270 nan 0.000 0.471 174 T N -3.098 111.524 114.554 0.113 0.000 3.069 174 T HA 0.080 4.425 4.350 -0.008 0.000 0.252 174 T C 0.340 175.161 174.700 0.202 0.000 1.053 174 T CA -0.501 61.677 62.100 0.130 0.000 0.964 174 T CB -0.119 68.822 68.868 0.121 0.000 1.005 174 T HN -0.004 nan 8.240 nan 0.000 0.532 175 F N 3.127 123.115 119.950 0.064 0.000 2.572 175 F HA 0.455 4.978 4.527 -0.006 0.000 0.370 175 F C 0.384 176.259 175.800 0.125 0.000 1.103 175 F CA 0.620 58.685 58.000 0.108 0.000 1.286 175 F CB 0.660 39.678 39.000 0.029 0.000 1.105 175 F HN 0.122 nan 8.300 nan 0.000 0.583 176 T N 6.136 120.552 114.554 -0.230 0.000 2.932 176 T HA 0.256 4.601 4.350 -0.008 0.000 0.318 176 T C -0.828 173.745 174.700 -0.211 0.000 1.265 176 T CA -1.021 61.014 62.100 -0.109 0.000 1.036 176 T CB 0.606 69.463 68.868 -0.018 0.000 1.209 176 T HN 0.640 nan 8.240 nan 0.000 0.484 177 N N 1.846 120.399 118.700 -0.245 0.000 2.441 177 N HA 0.028 4.763 4.740 -0.008 0.000 0.251 177 N C 1.946 177.139 175.510 -0.528 0.000 1.242 177 N CA 0.422 53.055 53.050 -0.695 0.000 0.898 177 N CB 1.529 39.328 38.487 -1.148 0.000 1.100 177 N HN 0.619 nan 8.380 nan 0.000 0.443 178 V N 1.132 120.750 119.914 -0.494 0.000 2.867 178 V HA -0.200 3.915 4.120 -0.008 0.000 0.260 178 V C 1.432 177.445 176.094 -0.135 0.000 1.099 178 V CA 1.260 63.422 62.300 -0.230 0.000 1.122 178 V CB -1.313 30.419 31.823 -0.152 0.000 0.708 178 V HN 0.732 nan 8.190 nan 0.000 0.490 179 Y N -2.867 117.379 120.300 -0.090 0.000 2.529 179 Y HA 0.479 5.024 4.550 -0.007 0.000 0.290 179 Y C 0.751 176.505 175.900 -0.243 0.000 1.177 179 Y CA -2.097 55.913 58.100 -0.150 0.000 1.305 179 Y CB -0.954 37.395 38.460 -0.184 0.000 1.047 179 Y HN 0.312 nan 8.280 nan 0.000 0.522 180 W N 3.308 124.533 121.300 -0.124 0.000 2.529 180 W HA 0.634 5.290 4.660 -0.007 0.000 0.321 180 W C -0.246 176.248 176.519 -0.041 0.000 1.047 180 W CA -1.070 56.255 57.345 -0.034 0.000 1.216 180 W CB 1.577 30.989 29.460 -0.080 0.000 1.357 180 W HN -0.048 nan 8.180 nan 0.000 0.489 181 M N 1.255 120.994 119.600 0.232 0.000 2.578 181 M HA 0.560 5.035 4.480 -0.008 0.000 0.276 181 M C -1.650 174.742 176.300 0.153 0.000 1.245 181 M CA -1.144 54.244 55.300 0.146 0.000 0.871 181 M CB 2.261 34.898 32.600 0.061 0.000 1.722 181 M HN 0.238 nan 8.290 nan 0.000 0.473 182 K N 1.883 122.351 120.400 0.113 0.000 2.172 182 K HA 0.695 5.010 4.320 -0.008 0.000 0.276 182 K C -0.747 175.893 176.600 0.067 0.000 1.013 182 K CA -0.602 55.743 56.287 0.097 0.000 0.913 182 K CB 1.869 34.419 32.500 0.083 0.000 1.055 182 K HN 0.611 nan 8.250 nan 0.000 0.461 183 V N -0.190 119.759 119.914 0.058 0.000 3.074 183 V HA 0.454 4.569 4.120 -0.008 0.000 0.314 183 V C -0.459 175.655 176.094 0.034 0.000 1.117 183 V CA -1.347 60.975 62.300 0.037 0.000 1.014 183 V CB 1.793 33.632 31.823 0.027 0.000 1.057 183 V HN 0.600 nan 8.190 nan 0.000 0.438 184 N N 2.355 121.069 118.700 0.024 0.000 2.470 184 N HA 0.233 4.968 4.740 -0.008 0.000 0.268 184 N C -0.230 175.291 175.510 0.018 0.000 1.136 184 N CA -0.009 53.053 53.050 0.021 0.000 0.961 184 N CB 0.437 38.933 38.487 0.015 0.000 1.067 184 N HN 0.781 nan 8.380 nan 0.000 0.468 185 D N 0.000 120.412 120.400 0.020 0.000 6.856 185 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 185 D CA 0.000 54.011 54.000 0.017 0.000 0.868 185 D CB 0.000 40.812 40.800 0.019 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683