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 1mxf_1_B DATA FIRST_RESID 11 DATA SEQUENCE CPAAVITGGA RRIGHSIAVR LHQQGFRVVV HYRHSEGAAQ RLVAELNAAR DATA SEQUENCE AGSAVLCKGD LSLSSSLLDC CEDIIDCSFR AFGRCDVLVN NASAYYPTPL DATA SEQUENCE LPXXXXXXXX XXKPIDAQVA ELFGSNAVAP LFLIRAFARR QXXXXXXXXX DATA SEQUENCE NLSVVNLCDA XTDLPLPGFC VYTXAKHALG GLTRAAALEL APRHIRVNAV DATA SEQUENCE APGLSLLPPA XPQETQEEYR RKVPLGQSEA SAAQIADAIA FLVSKDAGYI DATA SEQUENCE TGTTLKVDGG LILARA 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 11 C HA 0.000 nan 4.460 nan 0.000 0.325 11 C C 0.000 174.868 174.990 -0.204 0.000 1.270 11 C CA 0.000 58.904 59.018 -0.190 0.000 1.963 11 C CB 0.000 27.629 27.740 -0.185 0.000 2.134 12 P HA 0.523 nan 4.420 nan 0.000 0.277 12 P C -0.860 176.387 177.300 -0.088 0.000 1.240 12 P CA 0.119 63.101 63.100 -0.196 0.000 0.798 12 P CB 1.228 32.727 31.700 -0.336 0.000 0.979 13 A N 1.477 124.313 122.820 0.025 0.000 2.340 13 A HA 0.758 5.078 4.320 0.000 0.000 0.331 13 A C -0.656 177.009 177.584 0.135 0.000 1.140 13 A CA -0.637 51.385 52.037 -0.026 0.000 0.801 13 A CB 1.253 20.190 19.000 -0.106 0.000 1.234 13 A HN 0.646 nan 8.150 nan 0.000 0.469 14 A N 1.060 123.916 122.820 0.060 0.000 2.414 14 A HA 0.698 5.018 4.320 0.000 0.000 0.306 14 A C -1.113 176.479 177.584 0.013 0.000 1.054 14 A CA -0.462 51.553 52.037 -0.037 0.000 0.724 14 A CB 1.494 20.306 19.000 -0.314 0.000 1.267 14 A HN 1.143 nan 8.150 nan 0.000 0.418 15 V N 2.590 122.512 119.914 0.013 0.000 2.384 15 V HA 0.438 4.558 4.120 0.000 0.000 0.287 15 V C -0.984 175.107 176.094 -0.006 0.000 1.020 15 V CA -0.151 62.176 62.300 0.045 0.000 0.850 15 V CB 1.123 32.989 31.823 0.072 0.000 0.987 15 V HN 0.657 nan 8.190 nan 0.000 0.436 16 I N 4.437 125.022 120.570 0.025 0.000 2.390 16 I HA 0.336 4.507 4.170 0.000 0.000 0.283 16 I C 0.684 176.836 176.117 0.060 0.000 1.016 16 I CA -0.153 61.153 61.300 0.009 0.000 1.151 16 I CB 1.896 39.901 38.000 0.007 0.000 1.293 16 I HN 0.708 nan 8.210 nan 0.000 0.458 17 T N 1.863 116.412 114.554 -0.008 0.000 2.919 17 T HA 0.471 4.821 4.350 0.000 0.000 0.302 17 T C 1.142 175.925 174.700 0.138 0.000 1.031 17 T CA -0.025 62.053 62.100 -0.038 0.000 1.127 17 T CB 1.141 69.853 68.868 -0.261 0.000 0.952 17 T HN 1.200 nan 8.240 nan 0.000 0.540 18 G N 1.776 110.820 108.800 0.407 0.000 2.283 18 G HA2 -0.160 3.801 3.960 0.000 0.000 0.280 18 G HA3 -0.160 3.801 3.960 0.000 0.000 0.280 18 G C 0.792 175.795 174.900 0.172 0.000 1.029 18 G CA 0.065 45.318 45.100 0.254 0.000 0.840 18 G HN 1.486 nan 8.290 nan 0.000 0.505 19 G N -0.903 108.007 108.800 0.182 0.000 3.181 19 G HA2 0.471 4.431 3.960 0.000 0.000 0.219 19 G HA3 0.471 4.431 3.960 0.000 0.000 0.219 19 G C 1.487 176.473 174.900 0.143 0.000 1.182 19 G CA 1.401 46.578 45.100 0.128 0.000 0.791 19 G HN 1.287 nan 8.290 nan 0.000 0.537 20 A N 0.377 123.288 122.820 0.151 0.000 1.929 20 A HA 0.289 4.609 4.320 0.000 0.000 0.216 20 A C 1.624 179.289 177.584 0.134 0.000 1.176 20 A CA 0.578 52.691 52.037 0.127 0.000 0.628 20 A CB 0.141 19.179 19.000 0.064 0.000 0.816 20 A HN 0.351 nan 8.150 nan 0.000 0.444 21 R N -2.975 117.588 120.500 0.106 0.000 2.869 21 R HA 0.610 4.951 4.340 0.000 0.000 0.263 21 R C 0.102 176.447 176.300 0.075 0.000 1.066 21 R CA -0.951 55.172 56.100 0.039 0.000 0.960 21 R CB 0.947 31.245 30.300 -0.003 0.000 1.221 21 R HN 0.311 nan 8.270 nan 0.000 0.474 22 R N -0.326 120.186 120.500 0.021 0.000 3.750 22 R HA -0.319 4.022 4.340 0.000 0.000 0.495 22 R C 1.714 178.058 176.300 0.073 0.000 0.241 22 R CA 1.798 57.918 56.100 0.033 0.000 1.551 22 R CB -1.465 28.845 30.300 0.017 0.000 0.956 22 R HN 0.649 nan 8.270 nan 0.000 0.584 23 I N 0.286 120.882 120.570 0.043 0.000 2.151 23 I HA -0.255 3.915 4.170 0.000 0.000 0.243 23 I C 2.543 178.689 176.117 0.048 0.000 1.080 23 I CA 2.002 63.324 61.300 0.035 0.000 1.339 23 I CB -0.745 37.259 38.000 0.007 0.000 1.039 23 I HN 0.783 nan 8.210 nan 0.000 0.409 24 G N -0.541 108.294 108.800 0.057 0.000 2.442 24 G HA2 -0.348 3.612 3.960 0.000 0.000 0.219 24 G HA3 -0.348 3.612 3.960 0.000 0.000 0.219 24 G C 1.473 176.417 174.900 0.074 0.000 1.141 24 G CA 1.343 46.477 45.100 0.058 0.000 0.763 24 G HN 0.463 nan 8.290 nan 0.000 0.554 25 H N 0.342 119.418 119.070 0.011 0.000 2.357 25 H HA -0.016 4.540 4.556 0.000 0.000 0.301 25 H C 2.745 178.074 175.328 0.002 0.000 1.082 25 H CA 1.903 57.955 56.048 0.006 0.000 1.342 25 H CB -0.172 29.590 29.762 0.001 0.000 1.389 25 H HN 0.294 nan 8.280 nan 0.000 0.511 26 S N -0.814 114.937 115.700 0.085 0.000 2.402 26 S HA -0.070 4.400 4.470 0.000 0.000 0.229 26 S C 2.105 176.688 174.600 -0.029 0.000 1.021 26 S CA 1.208 59.422 58.200 0.024 0.000 0.974 26 S CB -0.338 62.897 63.200 0.059 0.000 0.800 26 S HN 0.491 nan 8.310 nan 0.000 0.484 27 I N 1.340 121.893 120.570 -0.027 0.000 2.233 27 I HA -0.072 4.098 4.170 0.000 0.000 0.243 27 I C 2.823 178.899 176.117 -0.067 0.000 1.093 27 I CA 0.996 62.269 61.300 -0.045 0.000 1.380 27 I CB -0.576 37.397 38.000 -0.045 0.000 1.067 27 I HN 0.343 nan 8.210 nan 0.000 0.413 28 A N 0.625 123.397 122.820 -0.080 0.000 1.908 28 A HA -0.154 4.166 4.320 0.000 0.000 0.218 28 A C 2.438 179.978 177.584 -0.075 0.000 1.181 28 A CA 1.812 53.802 52.037 -0.079 0.000 0.627 28 A CB -0.961 17.986 19.000 -0.089 0.000 0.818 28 A HN 0.239 nan 8.150 nan 0.000 0.445 29 V N -0.183 119.640 119.914 -0.151 0.000 2.307 29 V HA -0.226 3.895 4.120 0.000 0.000 0.245 29 V C 2.658 178.758 176.094 0.010 0.000 1.045 29 V CA 2.338 64.573 62.300 -0.108 0.000 1.024 29 V CB -0.799 30.919 31.823 -0.175 0.000 0.651 29 V HN 0.617 nan 8.190 nan 0.000 0.449 30 R N 0.356 120.855 120.500 -0.002 0.000 2.083 30 R HA -0.109 4.231 4.340 0.000 0.000 0.237 30 R C 2.104 178.443 176.300 0.065 0.000 1.137 30 R CA 1.800 57.918 56.100 0.030 0.000 0.951 30 R CB -0.763 29.544 30.300 0.012 0.000 0.851 30 R HN 0.472 nan 8.270 nan 0.000 0.434 31 L N -0.488 120.756 121.223 0.034 0.000 2.083 31 L HA -0.217 4.123 4.340 0.000 0.000 0.209 31 L C 2.624 179.634 176.870 0.232 0.000 1.083 31 L CA 1.694 56.574 54.840 0.067 0.000 0.752 31 L CB -0.845 41.086 42.059 -0.213 0.000 0.899 31 L HN 0.453 nan 8.230 nan 0.000 0.433 32 H N 0.919 120.031 119.070 0.070 0.000 2.353 32 H HA -0.160 4.396 4.556 0.000 0.000 0.300 32 H C 1.956 177.315 175.328 0.052 0.000 1.090 32 H CA 1.540 57.627 56.048 0.064 0.000 1.327 32 H CB 0.189 29.957 29.762 0.010 0.000 1.383 32 H HN 0.451 nan 8.280 nan 0.000 0.508 33 Q N -0.001 119.901 119.800 0.170 0.000 2.508 33 Q HA -0.112 4.228 4.340 0.000 0.000 0.214 33 Q C 1.267 177.289 176.000 0.037 0.000 0.979 33 Q CA 0.768 56.631 55.803 0.100 0.000 0.911 33 Q CB 0.136 28.927 28.738 0.089 0.000 0.969 33 Q HN 0.630 nan 8.270 nan 0.000 0.504 34 Q N -1.296 118.538 119.800 0.056 0.000 2.198 34 Q HA 0.173 4.514 4.340 0.000 0.000 0.209 34 Q C 0.573 176.520 176.000 -0.088 0.000 0.848 34 Q CA 0.301 56.124 55.803 0.034 0.000 0.974 34 Q CB 1.291 30.116 28.738 0.144 0.000 1.115 34 Q HN 0.469 nan 8.270 nan 0.000 0.494 35 G N 0.458 109.163 108.800 -0.159 0.000 2.179 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 35 G C -0.224 174.460 174.900 -0.361 0.000 0.990 35 G CA -0.613 44.320 45.100 -0.279 0.000 0.646 35 G HN 0.241 nan 8.290 nan 0.000 0.517 36 F N 1.609 121.426 119.950 -0.222 0.000 2.412 36 F HA 0.608 5.135 4.527 0.000 0.000 0.348 36 F C 1.344 176.971 175.800 -0.287 0.000 1.102 36 F CA -0.252 57.620 58.000 -0.215 0.000 1.196 36 F CB 0.821 39.743 39.000 -0.130 0.000 1.144 36 F HN -0.090 nan 8.300 nan 0.000 0.541 37 R N 2.521 122.914 120.500 -0.178 0.000 2.229 37 R HA 0.540 4.881 4.340 0.000 0.000 0.328 37 R C -1.116 174.963 176.300 -0.368 0.000 1.009 37 R CA -0.724 55.098 56.100 -0.463 0.000 0.864 37 R CB 1.330 30.943 30.300 -1.145 0.000 1.085 37 R HN 0.531 nan 8.270 nan 0.000 0.453 38 V N 0.528 120.414 119.914 -0.046 0.000 2.667 38 V HA 0.567 4.687 4.120 0.000 0.000 0.308 38 V C -0.177 176.084 176.094 0.279 0.000 1.048 38 V CA -0.852 61.507 62.300 0.098 0.000 0.928 38 V CB 2.069 33.955 31.823 0.105 0.000 1.004 38 V HN 0.341 nan 8.190 nan 0.000 0.444 39 V N 4.766 124.838 119.914 0.264 0.000 2.333 39 V HA 0.335 4.455 4.120 0.000 0.000 0.274 39 V C 0.092 176.298 176.094 0.186 0.000 1.028 39 V CA -0.373 62.085 62.300 0.263 0.000 0.851 39 V CB 1.464 33.429 31.823 0.236 0.000 1.000 39 V HN 0.776 nan 8.190 nan 0.000 0.456 40 V N 5.994 126.017 119.914 0.183 0.000 2.320 40 V HA 0.241 4.361 4.120 0.000 0.000 0.265 40 V C 0.324 176.568 176.094 0.249 0.000 1.048 40 V CA -0.471 61.937 62.300 0.179 0.000 0.865 40 V CB 0.461 32.365 31.823 0.135 0.000 1.043 40 V HN 0.872 nan 8.190 nan 0.000 0.474 41 H N 6.252 125.407 119.070 0.142 0.000 2.505 41 H HA 0.528 5.084 4.556 0.000 0.000 0.351 41 H C -1.011 174.434 175.328 0.194 0.000 1.151 41 H CA -0.169 55.950 56.048 0.118 0.000 1.339 41 H CB 1.640 31.423 29.762 0.036 0.000 1.483 41 H HN 0.641 nan 8.280 nan 0.000 0.558 42 Y N 1.565 121.345 120.300 -0.866 0.000 2.725 42 Y HA 0.360 4.910 4.550 0.000 0.000 0.333 42 Y C 0.249 175.764 175.900 -0.641 0.000 1.242 42 Y CA -1.118 56.662 58.100 -0.534 0.000 1.059 42 Y CB 0.977 39.321 38.460 -0.194 0.000 1.306 42 Y HN 0.562 nan 8.280 nan 0.000 0.454 43 R N -1.095 119.232 120.500 -0.288 0.000 2.306 43 R HA 0.199 4.539 4.340 0.000 0.000 0.183 43 R C 0.371 176.577 176.300 -0.157 0.000 0.937 43 R CA 0.584 56.440 56.100 -0.406 0.000 1.118 43 R CB 0.306 30.302 30.300 -0.507 0.000 1.224 43 R HN 0.921 nan 8.270 nan 0.000 0.597 44 H N -1.159 118.036 119.070 0.208 0.000 3.091 44 H HA 0.326 4.882 4.556 0.000 0.000 0.249 44 H C 0.410 175.834 175.328 0.160 0.000 0.985 44 H CA -0.034 56.122 56.048 0.181 0.000 1.177 44 H CB 0.691 30.514 29.762 0.102 0.000 1.456 44 H HN -0.040 nan 8.280 nan 0.000 0.467 45 S N 3.116 118.956 115.700 0.234 0.000 3.593 45 S HA -0.048 4.423 4.470 0.000 0.000 0.224 45 S C 1.769 176.245 174.600 -0.206 0.000 1.333 45 S CA -0.005 58.223 58.200 0.047 0.000 1.164 45 S CB 0.073 63.296 63.200 0.038 0.000 1.281 45 S HN 0.357 nan 8.310 nan 0.000 0.457 46 E N 2.337 122.392 120.200 -0.243 0.000 2.085 46 E HA -0.178 4.172 4.350 0.000 0.000 0.194 46 E C 2.007 178.354 176.600 -0.421 0.000 0.994 46 E CA 1.614 57.627 56.400 -0.645 0.000 0.801 46 E CB -0.466 29.160 29.700 -0.125 0.000 0.743 46 E HN 0.608 nan 8.360 nan 0.000 0.453 47 G N 0.722 109.403 108.800 -0.197 0.000 2.402 47 G HA2 -0.171 3.790 3.960 0.000 0.000 0.216 47 G HA3 -0.171 3.790 3.960 0.000 0.000 0.216 47 G C 1.755 176.576 174.900 -0.132 0.000 1.162 47 G CA 1.292 46.313 45.100 -0.133 0.000 0.777 47 G HN 0.447 nan 8.290 nan 0.000 0.539 48 A N 1.069 123.811 122.820 -0.130 0.000 1.969 48 A HA 0.336 4.656 4.320 0.000 0.000 0.218 48 A C 2.773 180.300 177.584 -0.094 0.000 1.169 48 A CA 2.034 54.014 52.037 -0.096 0.000 0.635 48 A CB -0.634 18.320 19.000 -0.078 0.000 0.810 48 A HN 0.692 nan 8.150 nan 0.000 0.445 49 A N -0.584 122.114 122.820 -0.203 0.000 1.877 49 A HA -0.211 4.110 4.320 0.000 0.000 0.216 49 A C 2.129 179.632 177.584 -0.136 0.000 1.186 49 A CA 1.666 53.578 52.037 -0.208 0.000 0.620 49 A CB -0.578 18.082 19.000 -0.567 0.000 0.822 49 A HN 0.628 nan 8.150 nan 0.000 0.443 50 Q N -0.776 118.923 119.800 -0.169 0.000 2.084 50 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 50 Q C 2.347 178.320 176.000 -0.044 0.000 0.978 50 Q CA 1.386 57.136 55.803 -0.088 0.000 0.844 50 Q CB -0.173 28.513 28.738 -0.087 0.000 0.898 50 Q HN 0.586 nan 8.270 nan 0.000 0.426 51 R N 0.097 120.571 120.500 -0.043 0.000 2.120 51 R HA -0.143 4.197 4.340 0.000 0.000 0.234 51 R C 2.237 178.544 176.300 0.011 0.000 1.123 51 R CA 0.905 56.995 56.100 -0.016 0.000 0.975 51 R CB -0.271 30.017 30.300 -0.020 0.000 0.866 51 R HN 0.195 nan 8.270 nan 0.000 0.446 52 L N 0.381 121.623 121.223 0.032 0.000 2.068 52 L HA -0.068 4.272 4.340 0.000 0.000 0.204 52 L C 2.039 178.899 176.870 -0.017 0.000 1.076 52 L CA 1.472 56.343 54.840 0.051 0.000 0.753 52 L CB -0.399 41.720 42.059 0.100 0.000 0.910 52 L HN -0.160 nan 8.230 nan 0.000 0.439 53 V N 0.541 120.450 119.914 -0.007 0.000 2.332 53 V HA -0.297 3.824 4.120 0.000 0.000 0.248 53 V C 2.854 178.945 176.094 -0.005 0.000 1.055 53 V CA 1.685 63.985 62.300 0.001 0.000 1.038 53 V CB -1.441 30.399 31.823 0.028 0.000 0.651 53 V HN 0.619 nan 8.190 nan 0.000 0.450 54 A N -0.451 122.367 122.820 -0.004 0.000 1.877 54 A HA -0.286 4.034 4.320 0.000 0.000 0.216 54 A C 2.292 179.869 177.584 -0.010 0.000 1.186 54 A CA 2.009 54.046 52.037 -0.001 0.000 0.620 54 A CB -0.586 18.413 19.000 -0.002 0.000 0.822 54 A HN 0.612 nan 8.150 nan 0.000 0.443 55 E N -0.246 119.941 120.200 -0.020 0.000 2.118 55 E HA -0.180 4.171 4.350 0.000 0.000 0.195 55 E C 1.890 178.445 176.600 -0.075 0.000 0.992 55 E CA 1.203 57.585 56.400 -0.031 0.000 0.804 55 E CB -0.185 29.504 29.700 -0.019 0.000 0.741 55 E HN 0.663 nan 8.360 nan 0.000 0.458 56 L N 0.562 121.703 121.223 -0.137 0.000 2.095 56 L HA -0.105 4.236 4.340 0.000 0.000 0.204 56 L C 2.219 179.039 176.870 -0.083 0.000 1.080 56 L CA 0.597 55.256 54.840 -0.301 0.000 0.759 56 L CB -0.438 41.329 42.059 -0.486 0.000 0.914 56 L HN 0.122 nan 8.230 nan 0.000 0.439 57 N N 0.576 119.277 118.700 0.001 0.000 2.309 57 N HA -0.111 4.629 4.740 0.000 0.000 0.182 57 N C 1.807 177.350 175.510 0.055 0.000 1.018 57 N CA 1.312 54.403 53.050 0.067 0.000 0.876 57 N CB -0.069 38.457 38.487 0.064 0.000 0.972 57 N HN 0.285 nan 8.380 nan 0.000 0.434 58 A N 0.579 123.416 122.820 0.028 0.000 2.015 58 A HA 0.125 4.445 4.320 0.000 0.000 0.219 58 A C 2.232 179.840 177.584 0.040 0.000 1.163 58 A CA 1.523 53.577 52.037 0.028 0.000 0.646 58 A CB -0.276 18.733 19.000 0.014 0.000 0.806 58 A HN 0.299 nan 8.150 nan 0.000 0.448 59 A N -1.321 121.532 122.820 0.055 0.000 2.030 59 A HA 0.295 4.615 4.320 0.000 0.000 0.215 59 A C 1.170 178.823 177.584 0.115 0.000 1.164 59 A CA 0.297 52.388 52.037 0.089 0.000 0.697 59 A CB 0.180 19.254 19.000 0.123 0.000 0.827 59 A HN 0.340 nan 8.150 nan 0.000 0.457 60 R N -0.733 119.850 120.500 0.139 0.000 2.659 60 R HA 0.412 4.752 4.340 0.000 0.000 0.290 60 R C -0.858 175.513 176.300 0.118 0.000 1.253 60 R CA -0.112 56.058 56.100 0.117 0.000 1.010 60 R CB 1.462 31.830 30.300 0.114 0.000 1.236 60 R HN 0.320 nan 8.270 nan 0.000 0.413 61 A N 1.021 123.891 122.820 0.083 0.000 2.565 61 A HA 0.344 4.664 4.320 0.000 0.000 0.237 61 A C 1.331 178.979 177.584 0.106 0.000 1.053 61 A CA 1.306 53.392 52.037 0.081 0.000 0.755 61 A CB -0.153 18.882 19.000 0.058 0.000 0.980 61 A HN 1.063 nan 8.150 nan 0.000 0.506 62 G N 1.349 110.223 108.800 0.123 0.000 2.225 62 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 62 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 62 G C 0.783 175.854 174.900 0.284 0.000 1.024 62 G CA 1.237 46.441 45.100 0.173 0.000 0.784 62 G HN 2.210 nan 8.290 nan 0.000 0.507 63 S N -2.002 113.853 115.700 0.258 0.000 2.539 63 S HA 0.740 5.211 4.470 0.000 0.000 0.221 63 S C 0.713 175.513 174.600 0.333 0.000 0.987 63 S CA 0.943 59.295 58.200 0.254 0.000 0.929 63 S CB 0.887 64.224 63.200 0.227 0.000 0.832 63 S HN 1.960 nan 8.310 nan 0.000 0.492 64 A N 0.460 123.499 122.820 0.364 0.000 2.488 64 A HA 0.771 5.091 4.320 0.000 0.000 0.295 64 A C -1.062 176.680 177.584 0.263 0.000 1.045 64 A CA -0.620 51.612 52.037 0.324 0.000 0.703 64 A CB 1.789 20.880 19.000 0.151 0.000 1.271 64 A HN 0.642 nan 8.150 nan 0.000 0.400 65 V N 2.773 122.842 119.914 0.257 0.000 3.074 65 V HA 0.820 4.940 4.120 0.000 0.000 0.314 65 V C -1.437 174.734 176.094 0.129 0.000 1.117 65 V CA -0.775 61.596 62.300 0.118 0.000 1.014 65 V CB 1.972 33.781 31.823 -0.022 0.000 1.057 65 V HN 0.967 nan 8.190 nan 0.000 0.438 66 L N 3.301 124.589 121.223 0.109 0.000 2.334 66 L HA 0.815 5.155 4.340 0.000 0.000 0.272 66 L C -0.658 176.308 176.870 0.159 0.000 1.020 66 L CA -0.077 54.863 54.840 0.167 0.000 0.812 66 L CB 1.502 43.666 42.059 0.173 0.000 1.264 66 L HN 0.893 nan 8.230 nan 0.000 0.439 67 C N 3.963 123.374 119.300 0.185 0.000 2.817 67 C HA 0.431 4.891 4.460 0.000 0.000 0.385 67 C C -0.761 174.063 174.990 -0.276 0.000 1.050 67 C CA -1.086 57.955 59.018 0.039 0.000 1.245 67 C CB 0.800 28.601 27.740 0.101 0.000 1.706 67 C HN 0.895 nan 8.230 nan 0.000 0.488 68 K N 3.516 123.662 120.400 -0.423 0.000 2.138 68 K HA 0.790 5.110 4.320 0.000 0.000 0.263 68 K C -0.146 176.231 176.600 -0.372 0.000 0.965 68 K CA 0.028 55.820 56.287 -0.824 0.000 0.868 68 K CB 1.556 33.628 32.500 -0.714 0.000 1.083 68 K HN 1.117 nan 8.250 nan 0.000 0.443 69 G N 2.499 111.085 108.800 -0.356 0.000 2.476 69 G HA2 0.095 4.056 3.960 0.000 0.000 0.309 69 G HA3 0.095 4.056 3.960 0.000 0.000 0.309 69 G C -2.073 172.869 174.900 0.069 0.000 1.575 69 G CA -0.830 44.249 45.100 -0.034 0.000 0.913 69 G HN 0.646 nan 8.290 nan 0.000 0.623 70 D N 1.022 121.445 120.400 0.038 0.000 2.264 70 D HA 0.436 5.076 4.640 0.000 0.000 0.250 70 D C 1.212 177.562 176.300 0.083 0.000 1.113 70 D CA -0.468 53.561 54.000 0.049 0.000 0.871 70 D CB 1.163 41.992 40.800 0.048 0.000 1.167 70 D HN 0.189 nan 8.370 nan 0.000 0.447 71 L N 2.197 123.469 121.223 0.081 0.000 2.741 71 L HA 0.241 4.582 4.340 0.000 0.000 0.237 71 L C 0.416 177.329 176.870 0.071 0.000 1.178 71 L CA -0.289 54.590 54.840 0.066 0.000 0.973 71 L CB -0.055 42.019 42.059 0.024 0.000 1.255 71 L HN 0.221 nan 8.230 nan 0.000 0.498 72 S N 0.673 116.424 115.700 0.086 0.000 2.603 72 S HA 0.378 4.849 4.470 0.000 0.000 0.268 72 S C 0.301 174.961 174.600 0.099 0.000 1.317 72 S CA -0.593 57.664 58.200 0.096 0.000 1.012 72 S CB 1.116 64.380 63.200 0.106 0.000 0.926 72 S HN 0.138 nan 8.310 nan 0.000 0.539 73 L N 2.964 124.247 121.223 0.100 0.000 2.513 73 L HA 0.256 4.596 4.340 0.000 0.000 0.272 73 L C 0.667 177.595 176.870 0.096 0.000 1.187 73 L CA 0.136 55.036 54.840 0.101 0.000 0.895 73 L CB -0.181 41.928 42.059 0.083 0.000 1.147 73 L HN 0.857 nan 8.230 nan 0.000 0.483 74 S N 0.605 116.369 115.700 0.107 0.000 2.636 74 S HA 0.206 4.677 4.470 0.000 0.000 0.266 74 S C 0.295 174.946 174.600 0.085 0.000 1.147 74 S CA -0.415 57.835 58.200 0.084 0.000 0.815 74 S CB 1.297 64.543 63.200 0.076 0.000 1.119 74 S HN 0.388 nan 8.310 nan 0.000 0.470 75 S N 0.910 116.646 115.700 0.059 0.000 2.474 75 S HA 0.028 4.498 4.470 0.000 0.000 0.235 75 S C 1.298 175.920 174.600 0.036 0.000 0.997 75 S CA 1.265 59.491 58.200 0.044 0.000 0.949 75 S CB -0.407 62.810 63.200 0.029 0.000 0.766 75 S HN 0.693 nan 8.310 nan 0.000 0.517 76 S N 1.060 116.788 115.700 0.047 0.000 2.556 76 S HA 0.227 4.697 4.470 0.000 0.000 0.216 76 S C 1.414 176.048 174.600 0.057 0.000 0.970 76 S CA -0.258 57.965 58.200 0.039 0.000 0.912 76 S CB 0.015 63.237 63.200 0.038 0.000 0.790 76 S HN 0.286 nan 8.310 nan 0.000 0.504 77 L N 2.164 123.447 121.223 0.099 0.000 2.012 77 L HA -0.002 4.339 4.340 0.000 0.000 0.210 77 L C 2.015 178.975 176.870 0.148 0.000 1.073 77 L CA 1.538 56.477 54.840 0.164 0.000 0.748 77 L CB -0.789 41.428 42.059 0.264 0.000 0.891 77 L HN 0.322 nan 8.230 nan 0.000 0.431 78 L N -0.419 120.807 121.223 0.005 0.000 2.079 78 L HA -0.232 4.108 4.340 0.000 0.000 0.210 78 L C 2.036 178.821 176.870 -0.141 0.000 1.081 78 L CA 2.012 56.670 54.840 -0.303 0.000 0.752 78 L CB -1.024 40.733 42.059 -0.502 0.000 0.896 78 L HN 0.394 nan 8.230 nan 0.000 0.433 79 D N -1.500 118.863 120.400 -0.061 0.000 2.162 79 D HA -0.169 4.471 4.640 0.000 0.000 0.203 79 D C 2.296 178.602 176.300 0.010 0.000 0.967 79 D CA 1.329 55.312 54.000 -0.029 0.000 0.840 79 D CB -0.454 40.335 40.800 -0.019 0.000 0.972 79 D HN 0.529 nan 8.370 nan 0.000 0.482 80 C N 0.677 119.997 119.300 0.033 0.000 2.429 80 C HA -0.153 4.307 4.460 0.000 0.000 0.277 80 C C 3.076 178.106 174.990 0.066 0.000 1.262 80 C CA 0.570 59.620 59.018 0.053 0.000 1.733 80 C CB -1.116 26.664 27.740 0.067 0.000 2.010 80 C HN 0.381 nan 8.230 nan 0.000 0.483 81 C N 0.312 119.662 119.300 0.083 0.000 2.440 81 C HA -0.035 4.425 4.460 0.000 0.000 0.278 81 C C 2.641 177.683 174.990 0.086 0.000 1.295 81 C CA 0.778 59.856 59.018 0.100 0.000 1.738 81 C CB -1.196 26.652 27.740 0.181 0.000 1.987 81 C HN 0.625 nan 8.230 nan 0.000 0.492 82 E N 1.125 121.357 120.200 0.054 0.000 2.077 82 E HA -0.154 4.197 4.350 0.000 0.000 0.193 82 E C 1.648 178.289 176.600 0.068 0.000 0.989 82 E CA 1.280 57.709 56.400 0.049 0.000 0.800 82 E CB -0.475 29.229 29.700 0.007 0.000 0.746 82 E HN 0.638 nan 8.360 nan 0.000 0.452 83 D N 0.603 121.038 120.400 0.057 0.000 2.183 83 D HA -0.100 4.540 4.640 0.000 0.000 0.203 83 D C 1.944 178.292 176.300 0.080 0.000 0.969 83 D CA 0.176 54.212 54.000 0.061 0.000 0.842 83 D CB -0.078 40.748 40.800 0.044 0.000 0.957 83 D HN 0.117 nan 8.370 nan 0.000 0.484 84 I N 1.381 122.002 120.570 0.085 0.000 2.286 84 I HA -0.207 3.963 4.170 0.000 0.000 0.248 84 I C 1.805 177.989 176.117 0.110 0.000 1.115 84 I CA 0.872 62.230 61.300 0.096 0.000 1.392 84 I CB -0.179 37.869 38.000 0.080 0.000 1.065 84 I HN -0.112 nan 8.210 nan 0.000 0.418 85 I N 0.637 121.287 120.570 0.133 0.000 2.333 85 I HA -0.217 3.953 4.170 0.000 0.000 0.246 85 I C 2.293 178.545 176.117 0.224 0.000 1.106 85 I CA 1.304 62.712 61.300 0.180 0.000 1.411 85 I CB -1.561 36.580 38.000 0.235 0.000 1.082 85 I HN 0.206 nan 8.210 nan 0.000 0.420 86 D N 0.269 120.798 120.400 0.215 0.000 2.190 86 D HA -0.240 4.400 4.640 0.000 0.000 0.200 86 D C 2.440 178.848 176.300 0.179 0.000 0.992 86 D CA 1.149 55.289 54.000 0.233 0.000 0.854 86 D CB -0.005 40.868 40.800 0.122 0.000 0.936 86 D HN 0.336 nan 8.370 nan 0.000 0.462 87 C N -0.786 118.580 119.300 0.110 0.000 2.425 87 C HA -0.085 4.375 4.460 0.000 0.000 0.277 87 C C 2.880 177.874 174.990 0.006 0.000 1.280 87 C CA 1.472 60.520 59.018 0.049 0.000 1.744 87 C CB -1.496 26.274 27.740 0.050 0.000 1.989 87 C HN 0.410 nan 8.230 nan 0.000 0.491 88 S N -0.744 114.975 115.700 0.032 0.000 2.368 88 S HA -0.106 4.364 4.470 0.000 0.000 0.225 88 S C 1.555 176.113 174.600 -0.070 0.000 1.030 88 S CA 1.714 59.918 58.200 0.007 0.000 0.999 88 S CB -0.491 62.671 63.200 -0.063 0.000 0.844 88 S HN 0.629 nan 8.310 nan 0.000 0.459 89 F N 1.882 121.870 119.950 0.064 0.000 2.186 89 F HA 0.105 4.632 4.527 0.000 0.000 0.299 89 F C 2.641 178.437 175.800 -0.007 0.000 1.090 89 F CA 0.852 58.875 58.000 0.039 0.000 1.307 89 F CB -0.315 38.694 39.000 0.015 0.000 1.019 89 F HN 0.074 nan 8.300 nan 0.000 0.489 90 R N 0.051 120.627 120.500 0.127 0.000 2.092 90 R HA -0.010 4.330 4.340 0.000 0.000 0.231 90 R C 2.267 178.517 176.300 -0.083 0.000 1.119 90 R CA 1.270 57.386 56.100 0.027 0.000 0.970 90 R CB -1.279 29.025 30.300 0.006 0.000 0.864 90 R HN 0.306 nan 8.270 nan 0.000 0.440 91 A N -0.614 122.057 122.820 -0.248 0.000 1.984 91 A HA 0.052 4.372 4.320 0.000 0.000 0.214 91 A C 1.131 178.333 177.584 -0.637 0.000 1.173 91 A CA 0.748 52.442 52.037 -0.572 0.000 0.673 91 A CB 0.045 18.445 19.000 -1.000 0.000 0.830 91 A HN 0.228 nan 8.150 nan 0.000 0.453 92 F N -2.097 117.869 119.950 0.026 0.000 2.817 92 F HA 0.396 4.923 4.527 0.000 0.000 0.333 92 F C 1.708 177.525 175.800 0.028 0.000 1.085 92 F CA -0.162 57.846 58.000 0.013 0.000 1.170 92 F CB 0.053 39.043 39.000 -0.016 0.000 1.066 92 F HN 0.294 nan 8.300 nan 0.000 0.564 93 G N 1.639 110.562 108.800 0.206 0.000 2.168 93 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 93 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 93 G C 0.304 175.401 174.900 0.328 0.000 0.977 93 G CA 0.540 45.796 45.100 0.261 0.000 0.659 93 G HN 0.610 nan 8.290 nan 0.000 0.533 94 R N -2.619 117.924 120.500 0.071 0.000 2.728 94 R HA 0.721 5.061 4.340 0.000 0.000 0.274 94 R C -1.332 174.640 176.300 -0.547 0.000 1.030 94 R CA -0.498 55.504 56.100 -0.164 0.000 0.876 94 R CB 0.831 31.147 30.300 0.027 0.000 1.259 94 R HN 0.708 nan 8.270 nan 0.000 0.468 95 C N 1.670 120.651 119.300 -0.532 0.000 2.789 95 C HA 0.402 4.862 4.460 0.000 0.000 0.367 95 C C -0.624 174.344 174.990 -0.036 0.000 1.062 95 C CA -0.374 58.457 59.018 -0.312 0.000 1.297 95 C CB 0.462 27.897 27.740 -0.507 0.000 1.794 95 C HN 1.029 nan 8.230 nan 0.000 0.474 96 D N 2.008 122.502 120.400 0.155 0.000 2.380 96 D HA 0.231 4.871 4.640 0.000 0.000 0.212 96 D C 0.035 176.570 176.300 0.392 0.000 1.021 96 D CA 0.638 54.803 54.000 0.274 0.000 0.884 96 D CB 0.576 41.516 40.800 0.233 0.000 1.001 96 D HN 0.350 nan 8.370 nan 0.000 0.506 97 V N 1.302 121.381 119.914 0.274 0.000 2.686 97 V HA 0.397 4.517 4.120 0.000 0.000 0.306 97 V C -1.505 174.539 176.094 -0.083 0.000 1.065 97 V CA -0.992 61.320 62.300 0.020 0.000 0.894 97 V CB 2.624 34.335 31.823 -0.187 0.000 1.004 97 V HN -0.049 nan 8.190 nan 0.000 0.424 98 L N 6.284 127.325 121.223 -0.302 0.000 2.349 98 L HA 0.790 5.130 4.340 0.000 0.000 0.278 98 L C -0.874 175.850 176.870 -0.243 0.000 0.996 98 L CA -0.107 54.562 54.840 -0.285 0.000 0.825 98 L CB 1.874 43.639 42.059 -0.490 0.000 1.243 98 L HN 0.428 nan 8.230 nan 0.000 0.412 99 V N 5.156 124.969 119.914 -0.167 0.000 2.350 99 V HA 0.438 4.558 4.120 0.000 0.000 0.285 99 V C -0.189 175.837 176.094 -0.114 0.000 1.014 99 V CA -0.701 61.514 62.300 -0.142 0.000 0.831 99 V CB 1.254 33.002 31.823 -0.125 0.000 1.000 99 V HN 0.708 nan 8.190 nan 0.000 0.433 100 N N 3.948 122.578 118.700 -0.116 0.000 2.663 100 N HA 0.089 4.829 4.740 0.000 0.000 0.250 100 N C 0.798 176.261 175.510 -0.079 0.000 1.129 100 N CA 0.117 53.106 53.050 -0.102 0.000 0.995 100 N CB 0.669 39.091 38.487 -0.108 0.000 1.324 100 N HN 0.774 nan 8.380 nan 0.000 0.512 101 N N 1.102 119.767 118.700 -0.058 0.000 2.414 101 N HA 0.042 4.782 4.740 0.000 0.000 0.177 101 N C 0.259 175.764 175.510 -0.008 0.000 1.062 101 N CA -0.165 52.866 53.050 -0.031 0.000 0.890 101 N CB 0.302 38.781 38.487 -0.013 0.000 1.070 101 N HN 0.354 nan 8.380 nan 0.000 0.454 102 A N 0.327 123.144 122.820 -0.006 0.000 2.546 102 A HA 0.387 4.708 4.320 0.000 0.000 0.243 102 A C 0.031 177.628 177.584 0.021 0.000 1.063 102 A CA 0.400 52.453 52.037 0.028 0.000 0.757 102 A CB -0.161 18.847 19.000 0.013 0.000 0.991 102 A HN 0.317 nan 8.150 nan 0.000 0.503 103 S N 1.322 117.054 115.700 0.054 0.000 2.584 103 S HA 0.591 5.062 4.470 0.000 0.000 0.280 103 S C -0.586 174.085 174.600 0.118 0.000 1.162 103 S CA 0.036 58.279 58.200 0.072 0.000 0.951 103 S CB 0.866 64.110 63.200 0.074 0.000 1.108 103 S HN 2.033 nan 8.310 nan 0.000 0.464 104 A N 3.503 126.395 122.820 0.120 0.000 2.331 104 A HA 0.735 5.056 4.320 0.000 0.000 0.283 104 A C -1.133 176.522 177.584 0.118 0.000 1.142 104 A CA -0.343 51.768 52.037 0.122 0.000 0.812 104 A CB 0.370 19.421 19.000 0.085 0.000 1.074 104 A HN 1.297 nan 8.150 nan 0.000 0.497 105 Y N 3.185 123.429 120.300 -0.095 0.000 2.307 105 Y HA 0.540 5.090 4.550 0.000 0.000 0.323 105 Y C -1.522 174.348 175.900 -0.051 0.000 1.100 105 Y CA -1.003 56.979 58.100 -0.197 0.000 1.140 105 Y CB 1.181 39.533 38.460 -0.180 0.000 1.159 105 Y HN 0.886 nan 8.280 nan 0.000 0.436 106 Y N 4.463 124.557 120.300 -0.343 0.000 2.732 106 Y HA 0.709 5.259 4.550 0.000 0.000 0.342 106 Y C -3.344 171.993 175.900 -0.937 0.000 1.203 106 Y CA -3.031 54.757 58.100 -0.520 0.000 1.092 106 Y CB 0.503 38.814 38.460 -0.249 0.000 1.345 106 Y HN 0.329 nan 8.280 nan 0.000 0.458 107 P HA 0.274 nan 4.420 nan 0.000 0.274 107 P C -0.289 176.821 177.300 -0.316 0.000 1.231 107 P CA -0.053 62.408 63.100 -1.065 0.000 0.790 107 P CB 1.438 32.616 31.700 -0.870 0.000 0.951 108 T N -2.406 112.008 114.554 -0.233 0.000 3.954 108 T HA 0.260 4.611 4.350 0.000 0.000 0.226 108 T C -2.415 172.262 174.700 -0.037 0.000 1.049 108 T CA -1.554 60.513 62.100 -0.056 0.000 1.481 108 T CB -0.472 68.412 68.868 0.026 0.000 0.853 108 T HN 0.270 nan 8.240 nan 0.000 0.632 109 P HA 0.062 nan 4.420 nan 0.000 0.263 109 P C 1.083 178.385 177.300 0.004 0.000 1.168 109 P CA -0.249 62.842 63.100 -0.015 0.000 0.759 109 P CB 1.169 32.858 31.700 -0.019 0.000 0.782 110 L N 1.559 122.791 121.223 0.016 0.000 2.056 110 L HA -0.069 4.271 4.340 0.000 0.000 0.207 110 L C 1.201 178.078 176.870 0.012 0.000 1.078 110 L CA 1.007 55.858 54.840 0.018 0.000 0.749 110 L CB -0.336 41.737 42.059 0.023 0.000 0.901 110 L HN 0.347 nan 8.230 nan 0.000 0.433 111 L N 0.586 121.815 121.223 0.010 0.000 2.309 111 L HA 0.375 4.715 4.340 0.000 0.000 0.282 111 L C -1.509 175.362 176.870 0.002 0.000 1.036 111 L CA -1.668 53.176 54.840 0.007 0.000 0.806 111 L CB 0.217 42.282 42.059 0.009 0.000 1.220 111 L HN -0.019 nan 8.230 nan 0.000 0.429 124 P HA -0.000 nan 4.420 nan 0.000 0.265 124 P C 0.564 177.878 177.300 0.023 0.000 1.187 124 P CA -0.347 62.756 63.100 0.004 0.000 0.766 124 P CB 0.436 32.141 31.700 0.009 0.000 0.820 125 I N 2.139 122.725 120.570 0.027 0.000 2.226 125 I HA -0.221 3.949 4.170 0.000 0.000 0.245 125 I C 1.408 177.559 176.117 0.058 0.000 1.100 125 I CA 1.736 63.064 61.300 0.046 0.000 1.374 125 I CB -0.401 37.618 38.000 0.033 0.000 1.057 125 I HN 0.314 nan 8.210 nan 0.000 0.413 126 D N 0.938 121.361 120.400 0.039 0.000 2.104 126 D HA -0.191 4.450 4.640 0.000 0.000 0.194 126 D C 2.160 178.495 176.300 0.059 0.000 0.994 126 D CA 1.718 55.740 54.000 0.037 0.000 0.830 126 D CB -0.271 40.542 40.800 0.023 0.000 0.959 126 D HN 0.505 nan 8.370 nan 0.000 0.452 127 A N 0.809 123.666 122.820 0.062 0.000 2.015 127 A HA -0.194 4.127 4.320 0.000 0.000 0.219 127 A C 2.123 179.786 177.584 0.131 0.000 1.163 127 A CA 1.149 53.234 52.037 0.080 0.000 0.646 127 A CB -0.392 18.643 19.000 0.057 0.000 0.806 127 A HN 0.235 nan 8.150 nan 0.000 0.448 128 Q N -0.359 119.531 119.800 0.150 0.000 2.096 128 Q HA -0.087 4.253 4.340 0.000 0.000 0.197 128 Q C 2.198 178.338 176.000 0.233 0.000 0.964 128 Q CA 1.723 57.677 55.803 0.251 0.000 0.838 128 Q CB -0.460 28.432 28.738 0.258 0.000 0.906 128 Q HN 0.717 nan 8.270 nan 0.000 0.444 129 V N -1.727 118.302 119.914 0.193 0.000 2.626 129 V HA -0.094 4.026 4.120 0.000 0.000 0.252 129 V C 2.102 178.341 176.094 0.241 0.000 1.067 129 V CA 1.543 63.996 62.300 0.255 0.000 1.081 129 V CB -1.036 30.848 31.823 0.101 0.000 0.686 129 V HN 0.251 nan 8.190 nan 0.000 0.468 130 A N 0.631 123.545 122.820 0.156 0.000 1.873 130 A HA -0.196 4.125 4.320 0.000 0.000 0.215 130 A C 2.343 180.021 177.584 0.156 0.000 1.186 130 A CA 1.871 53.988 52.037 0.134 0.000 0.616 130 A CB -0.589 18.470 19.000 0.100 0.000 0.823 130 A HN 0.699 nan 8.150 nan 0.000 0.442 131 E N -0.320 119.983 120.200 0.173 0.000 2.072 131 E HA -0.071 4.280 4.350 0.000 0.000 0.190 131 E C 1.930 178.609 176.600 0.132 0.000 0.982 131 E CA 0.744 57.246 56.400 0.169 0.000 0.803 131 E CB -0.162 29.679 29.700 0.235 0.000 0.755 131 E HN 0.591 nan 8.360 nan 0.000 0.453 132 L N -0.350 120.945 121.223 0.120 0.000 2.072 132 L HA -0.072 4.268 4.340 0.000 0.000 0.205 132 L C 2.202 179.055 176.870 -0.028 0.000 1.079 132 L CA 0.812 55.659 54.840 0.012 0.000 0.752 132 L CB -0.283 41.753 42.059 -0.038 0.000 0.906 132 L HN 0.175 nan 8.230 nan 0.000 0.436 133 F N 0.003 119.952 119.950 -0.002 0.000 2.367 133 F HA -0.017 4.510 4.527 0.000 0.000 0.298 133 F C 2.349 178.118 175.800 -0.052 0.000 1.094 133 F CA 1.095 59.076 58.000 -0.031 0.000 1.409 133 F CB -0.661 38.322 39.000 -0.029 0.000 1.064 133 F HN -0.017 nan 8.300 nan 0.000 0.528 134 G N -0.365 108.518 108.800 0.138 0.000 2.434 134 G HA2 -0.268 3.693 3.960 0.000 0.000 0.214 134 G HA3 -0.268 3.693 3.960 0.000 0.000 0.214 134 G C 1.835 176.737 174.900 0.002 0.000 1.202 134 G CA 1.120 46.252 45.100 0.055 0.000 0.788 134 G HN 0.409 nan 8.290 nan 0.000 0.539 135 S N 0.905 116.615 115.700 0.016 0.000 2.368 135 S HA -0.098 4.372 4.470 0.000 0.000 0.224 135 S C 1.998 176.571 174.600 -0.045 0.000 1.029 135 S CA 1.450 59.648 58.200 -0.004 0.000 0.988 135 S CB -0.407 62.812 63.200 0.032 0.000 0.838 135 S HN 0.359 nan 8.310 nan 0.000 0.462 136 N N 1.490 120.146 118.700 -0.074 0.000 2.416 136 N HA 0.271 5.011 4.740 0.000 0.000 0.177 136 N C 1.376 176.789 175.510 -0.162 0.000 1.036 136 N CA 1.084 54.055 53.050 -0.131 0.000 0.901 136 N CB 0.135 38.501 38.487 -0.201 0.000 0.976 136 N HN 0.656 nan 8.380 nan 0.000 0.444 137 A N -0.209 122.526 122.820 -0.142 0.000 1.878 137 A HA 0.181 4.502 4.320 0.000 0.000 0.201 137 A C 2.045 179.546 177.584 -0.138 0.000 1.831 137 A CA 0.019 51.981 52.037 -0.125 0.000 1.050 137 A CB -0.241 18.702 19.000 -0.096 0.000 1.063 137 A HN -0.037 nan 8.150 nan 0.000 0.588 138 V N 1.137 120.958 119.914 -0.154 0.000 2.358 138 V HA -0.164 3.956 4.120 0.000 0.000 0.246 138 V C 2.997 178.781 176.094 -0.517 0.000 1.047 138 V CA 2.169 64.237 62.300 -0.386 0.000 1.035 138 V CB -1.300 30.302 31.823 -0.368 0.000 0.658 138 V HN 0.588 nan 8.190 nan 0.000 0.452 139 A N 0.632 123.304 122.820 -0.247 0.000 1.858 139 A HA -0.118 4.202 4.320 0.000 0.000 0.216 139 A C 0.618 178.149 177.584 -0.087 0.000 1.190 139 A CA 2.047 54.017 52.037 -0.111 0.000 0.617 139 A CB -1.941 17.032 19.000 -0.045 0.000 0.827 139 A HN 0.510 nan 8.150 nan 0.000 0.443 140 P HA -0.176 nan 4.420 nan 0.000 0.216 140 P C 1.709 178.974 177.300 -0.058 0.000 1.153 140 P CA 1.235 64.285 63.100 -0.084 0.000 0.858 140 P CB -0.104 31.536 31.700 -0.101 0.000 0.789 141 L N -1.953 119.205 121.223 -0.108 0.000 2.046 141 L HA -0.126 4.214 4.340 0.000 0.000 0.208 141 L C 2.017 178.957 176.870 0.116 0.000 1.077 141 L CA 2.028 56.836 54.840 -0.053 0.000 0.747 141 L CB -1.288 40.684 42.059 -0.145 0.000 0.896 141 L HN -0.160 nan 8.230 nan 0.000 0.432 142 F N -0.964 118.997 119.950 0.018 0.000 2.206 142 F HA -0.088 4.440 4.527 0.000 0.000 0.298 142 F C 2.204 178.028 175.800 0.040 0.000 1.090 142 F CA 0.547 58.564 58.000 0.028 0.000 1.323 142 F CB -1.075 37.941 39.000 0.025 0.000 1.028 142 F HN 0.084 nan 8.300 nan 0.000 0.492 143 L N -0.046 121.303 121.223 0.210 0.000 2.056 143 L HA -0.164 4.176 4.340 0.000 0.000 0.207 143 L C 2.412 179.377 176.870 0.158 0.000 1.078 143 L CA 1.450 56.375 54.840 0.143 0.000 0.749 143 L CB -1.237 40.853 42.059 0.051 0.000 0.901 143 L HN 0.077 nan 8.230 nan 0.000 0.433 144 I N -1.117 119.516 120.570 0.106 0.000 2.179 144 I HA -0.322 3.849 4.170 0.000 0.000 0.242 144 I C 2.730 178.964 176.117 0.195 0.000 1.088 144 I CA 1.013 62.375 61.300 0.102 0.000 1.357 144 I CB -0.276 37.738 38.000 0.024 0.000 1.051 144 I HN 0.250 nan 8.210 nan 0.000 0.409 145 R N 1.206 121.809 120.500 0.172 0.000 2.094 145 R HA -0.227 4.114 4.340 0.000 0.000 0.239 145 R C 2.396 178.792 176.300 0.160 0.000 1.137 145 R CA 2.027 58.223 56.100 0.159 0.000 0.943 145 R CB -0.366 30.034 30.300 0.166 0.000 0.850 145 R HN 0.369 nan 8.270 nan 0.000 0.433 146 A N 0.088 123.009 122.820 0.169 0.000 1.902 146 A HA -0.199 4.121 4.320 0.000 0.000 0.217 146 A C 2.044 179.752 177.584 0.206 0.000 1.181 146 A CA 1.439 53.567 52.037 0.151 0.000 0.623 146 A CB -0.823 18.264 19.000 0.146 0.000 0.818 146 A HN 0.568 nan 8.150 nan 0.000 0.443 147 F N 0.949 120.965 119.950 0.109 0.000 2.134 147 F HA -0.044 4.483 4.527 0.000 0.000 0.299 147 F C 2.442 178.316 175.800 0.124 0.000 1.097 147 F CA 1.347 59.426 58.000 0.131 0.000 1.264 147 F CB -0.370 38.680 39.000 0.084 0.000 1.001 147 F HN 0.230 nan 8.300 nan 0.000 0.479 148 A N 0.476 123.501 122.820 0.341 0.000 1.968 148 A HA -0.088 4.232 4.320 0.000 0.000 0.217 148 A C 2.283 179.907 177.584 0.067 0.000 1.169 148 A CA 1.197 53.356 52.037 0.203 0.000 0.638 148 A CB -0.601 18.526 19.000 0.211 0.000 0.812 148 A HN 0.445 nan 8.150 nan 0.000 0.446 149 R N -0.695 119.842 120.500 0.061 0.000 2.189 149 R HA 0.043 4.383 4.340 0.000 0.000 0.218 149 R C 1.480 177.757 176.300 -0.040 0.000 1.074 149 R CA 0.829 56.937 56.100 0.013 0.000 0.991 149 R CB -0.103 30.206 30.300 0.016 0.000 0.883 149 R HN 0.393 nan 8.270 nan 0.000 0.457 150 R N 0.259 120.723 120.500 -0.059 0.000 2.334 150 R HA 0.093 4.433 4.340 0.000 0.000 0.220 150 R C 0.268 176.474 176.300 -0.156 0.000 0.917 150 R CA 0.035 56.033 56.100 -0.169 0.000 1.073 150 R CB 0.365 30.526 30.300 -0.231 0.000 1.056 150 R HN 0.112 nan 8.270 nan 0.000 0.506 162 L N 1.583 122.890 121.223 0.141 0.000 2.305 162 L HA 0.680 5.020 4.340 0.000 0.000 0.281 162 L C 0.454 177.418 176.870 0.156 0.000 1.085 162 L CA -0.382 54.592 54.840 0.224 0.000 0.813 162 L CB 1.235 43.467 42.059 0.288 0.000 1.157 162 L HN 0.597 nan 8.230 nan 0.000 0.436 163 S N 2.022 117.780 115.700 0.096 0.000 2.547 163 S HA 0.745 5.215 4.470 0.000 0.000 0.270 163 S C -1.064 173.411 174.600 -0.207 0.000 1.150 163 S CA -0.830 57.344 58.200 -0.044 0.000 0.850 163 S CB 2.000 65.174 63.200 -0.044 0.000 1.118 163 S HN 0.181 nan 8.310 nan 0.000 0.461 164 V N 1.445 121.217 119.914 -0.236 0.000 2.628 164 V HA 0.779 4.900 4.120 0.000 0.000 0.306 164 V C -0.838 175.141 176.094 -0.191 0.000 1.045 164 V CA -0.641 61.478 62.300 -0.301 0.000 0.905 164 V CB 1.818 33.448 31.823 -0.322 0.000 0.997 164 V HN 0.873 nan 8.190 nan 0.000 0.436 165 V N 3.898 123.703 119.914 -0.181 0.000 2.524 165 V HA 0.460 4.580 4.120 0.000 0.000 0.297 165 V C -0.545 175.476 176.094 -0.122 0.000 1.035 165 V CA -0.827 61.394 62.300 -0.131 0.000 0.867 165 V CB 1.871 33.623 31.823 -0.117 0.000 1.004 165 V HN 0.860 nan 8.190 nan 0.000 0.426 166 N N 4.092 122.728 118.700 -0.107 0.000 2.473 166 N HA 0.465 5.205 4.740 0.000 0.000 0.291 166 N C -0.910 174.547 175.510 -0.088 0.000 1.083 166 N CA -0.569 52.420 53.050 -0.102 0.000 0.951 166 N CB 2.243 40.668 38.487 -0.103 0.000 1.164 166 N HN 0.386 nan 8.380 nan 0.000 0.480 167 L N 2.216 123.389 121.223 -0.084 0.000 2.259 167 L HA 0.293 4.633 4.340 0.000 0.000 0.288 167 L C 0.584 177.404 176.870 -0.085 0.000 1.051 167 L CA -0.195 54.601 54.840 -0.073 0.000 0.824 167 L CB 0.081 42.105 42.059 -0.058 0.000 1.206 167 L HN 0.527 nan 8.230 nan 0.000 0.429 168 C N 2.449 121.695 119.300 -0.089 0.000 2.555 168 C HA 0.464 4.925 4.460 0.000 0.000 0.364 168 C C 0.479 175.412 174.990 -0.094 0.000 2.249 168 C CA -0.376 58.574 59.018 -0.114 0.000 1.843 168 C CB 1.640 29.306 27.740 -0.124 0.000 1.954 168 C HN 0.752 nan 8.230 nan 0.000 0.458 169 D N -0.334 120.001 120.400 -0.107 0.000 2.479 169 D HA 0.489 5.129 4.640 0.000 0.000 0.246 169 D C -0.159 176.098 176.300 -0.071 0.000 1.336 169 D CA -0.057 53.905 54.000 -0.064 0.000 0.967 169 D CB 1.254 42.049 40.800 -0.008 0.000 1.275 169 D HN 0.736 nan 8.370 nan 0.000 0.577 173 D N 1.333 121.776 120.400 0.071 0.000 2.289 173 D HA 0.202 4.842 4.640 0.000 0.000 0.207 173 D C 0.606 176.952 176.300 0.077 0.000 0.966 173 D CA 0.645 54.703 54.000 0.096 0.000 0.868 173 D CB 0.527 41.352 40.800 0.040 0.000 0.943 173 D HN 0.464 nan 8.370 nan 0.000 0.514 174 L N 2.295 123.552 121.223 0.058 0.000 2.599 174 L HA 0.312 4.652 4.340 0.000 0.000 0.241 174 L C -2.359 174.544 176.870 0.055 0.000 1.207 174 L CA -1.606 53.258 54.840 0.041 0.000 0.987 174 L CB 1.031 43.100 42.059 0.017 0.000 1.318 174 L HN -0.365 nan 8.230 nan 0.000 0.458 175 P HA -0.142 nan 4.420 nan 0.000 0.259 175 P C -0.271 177.082 177.300 0.088 0.000 1.155 175 P CA -0.009 63.152 63.100 0.103 0.000 0.759 175 P CB 0.337 32.092 31.700 0.092 0.000 0.753 176 L N 7.769 129.051 121.223 0.098 0.000 2.418 176 L HA 0.279 4.619 4.340 0.000 0.000 0.274 176 L C -2.130 174.838 176.870 0.164 0.000 1.135 176 L CA -1.942 52.926 54.840 0.046 0.000 0.870 176 L CB -0.213 41.756 42.059 -0.150 0.000 1.154 176 L HN 0.284 nan 8.230 nan 0.000 0.462 177 P HA 0.240 nan 4.420 nan 0.000 0.262 177 P C 0.573 178.031 177.300 0.263 0.000 1.199 177 P CA 0.869 64.065 63.100 0.160 0.000 0.763 177 P CB 0.577 32.337 31.700 0.101 0.000 0.790 178 G N 2.122 111.051 108.800 0.215 0.000 2.195 178 G HA2 -0.261 3.700 3.960 0.000 0.000 0.224 178 G HA3 -0.261 3.700 3.960 0.000 0.000 0.224 178 G C 0.199 175.119 174.900 0.033 0.000 0.990 178 G CA -0.527 44.652 45.100 0.132 0.000 0.639 178 G HN 0.422 nan 8.290 nan 0.000 0.514 179 F N 1.000 120.974 119.950 0.040 0.000 2.963 179 F HA 0.437 4.964 4.527 0.000 0.000 0.321 179 F C 2.014 177.890 175.800 0.126 0.000 1.234 179 F CA -0.434 57.603 58.000 0.060 0.000 1.296 179 F CB -0.393 38.642 39.000 0.058 0.000 0.981 179 F HN 0.248 nan 8.300 nan 0.000 0.507 180 C N -0.174 119.241 119.300 0.191 0.000 2.388 180 C HA -0.186 4.274 4.460 0.000 0.000 0.277 180 C C 2.663 177.741 174.990 0.146 0.000 1.210 180 C CA 1.865 60.971 59.018 0.148 0.000 1.743 180 C CB -0.740 27.058 27.740 0.097 0.000 2.047 180 C HN 0.419 nan 8.230 nan 0.000 0.458 181 V N -0.016 119.981 119.914 0.138 0.000 2.343 181 V HA -0.217 3.903 4.120 0.000 0.000 0.247 181 V C 2.130 178.247 176.094 0.038 0.000 1.051 181 V CA 2.456 64.847 62.300 0.150 0.000 1.036 181 V CB -1.279 30.650 31.823 0.176 0.000 0.654 181 V HN 0.739 nan 8.190 nan 0.000 0.451 182 Y N 1.616 121.899 120.300 -0.028 0.000 2.165 182 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 182 Y C 1.730 177.628 175.900 -0.004 0.000 1.155 182 Y CA 1.480 59.564 58.100 -0.027 0.000 1.164 182 Y CB -0.621 37.935 38.460 0.160 0.000 0.978 182 Y HN 0.245 nan 8.280 nan 0.000 0.513 186 K N 0.817 120.935 120.400 -0.471 0.000 2.097 186 K HA -0.047 4.273 4.320 0.000 0.000 0.205 186 K C 1.619 178.057 176.600 -0.270 0.000 1.050 186 K CA 1.562 57.610 56.287 -0.399 0.000 0.938 186 K CB -0.530 31.647 32.500 -0.537 0.000 0.718 186 K HN 0.736 nan 8.250 nan 0.000 0.442 187 H N 0.278 119.222 119.070 -0.211 0.000 2.353 187 H HA -0.038 4.518 4.556 0.000 0.000 0.300 187 H C 1.946 177.215 175.328 -0.097 0.000 1.090 187 H CA 1.420 57.396 56.048 -0.120 0.000 1.327 187 H CB 0.179 29.896 29.762 -0.076 0.000 1.383 187 H HN 0.195 nan 8.280 nan 0.000 0.508 188 A N 1.167 123.993 122.820 0.011 0.000 1.933 188 A HA -0.150 4.170 4.320 0.000 0.000 0.218 188 A C 2.455 180.009 177.584 -0.050 0.000 1.175 188 A CA 1.240 53.280 52.037 0.005 0.000 0.628 188 A CB -0.716 18.309 19.000 0.042 0.000 0.814 188 A HN 0.295 nan 8.150 nan 0.000 0.444 189 L N 0.132 121.288 121.223 -0.111 0.000 2.083 189 L HA -0.018 4.323 4.340 0.000 0.000 0.209 189 L C 2.336 179.143 176.870 -0.105 0.000 1.083 189 L CA 2.174 56.943 54.840 -0.119 0.000 0.752 189 L CB -0.972 40.992 42.059 -0.158 0.000 0.899 189 L HN 0.294 nan 8.230 nan 0.000 0.433 190 G N -1.123 107.606 108.800 -0.118 0.000 2.422 190 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 190 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 190 G C 1.512 176.373 174.900 -0.065 0.000 1.146 190 G CA 0.510 45.545 45.100 -0.108 0.000 0.769 190 G HN 0.573 nan 8.290 nan 0.000 0.547 191 G N 0.593 109.368 108.800 -0.041 0.000 2.422 191 G HA2 -0.082 3.879 3.960 0.000 0.000 0.218 191 G HA3 -0.082 3.879 3.960 0.000 0.000 0.218 191 G C 1.701 176.585 174.900 -0.026 0.000 1.140 191 G CA 0.951 46.040 45.100 -0.019 0.000 0.775 191 G HN 0.400 nan 8.290 nan 0.000 0.545 192 L N 0.997 122.197 121.223 -0.038 0.000 2.056 192 L HA 0.055 4.395 4.340 0.000 0.000 0.207 192 L C 2.845 179.688 176.870 -0.045 0.000 1.078 192 L CA 2.345 57.161 54.840 -0.039 0.000 0.749 192 L CB -0.963 41.065 42.059 -0.052 0.000 0.901 192 L HN 0.147 nan 8.230 nan 0.000 0.433 193 T N -0.123 114.396 114.554 -0.058 0.000 2.684 193 T HA -0.200 4.151 4.350 0.000 0.000 0.267 193 T C 1.987 176.657 174.700 -0.049 0.000 1.036 193 T CA 1.903 63.966 62.100 -0.061 0.000 1.148 193 T CB -0.205 68.622 68.868 -0.068 0.000 0.863 193 T HN 0.388 nan 8.240 nan 0.000 0.436 194 R N 0.735 121.210 120.500 -0.042 0.000 2.093 194 R HA 0.221 4.561 4.340 0.000 0.000 0.224 194 R C 2.866 179.150 176.300 -0.028 0.000 1.101 194 R CA 0.965 57.044 56.100 -0.034 0.000 0.979 194 R CB -0.384 29.899 30.300 -0.029 0.000 0.877 194 R HN 0.343 nan 8.270 nan 0.000 0.441 195 A N 1.556 124.362 122.820 -0.022 0.000 1.902 195 A HA -0.087 4.233 4.320 0.000 0.000 0.217 195 A C 2.371 179.946 177.584 -0.014 0.000 1.181 195 A CA 1.691 53.720 52.037 -0.014 0.000 0.623 195 A CB -0.558 18.437 19.000 -0.008 0.000 0.818 195 A HN 0.367 nan 8.150 nan 0.000 0.443 196 A N -0.184 122.625 122.820 -0.018 0.000 1.898 196 A HA 0.224 4.544 4.320 0.000 0.000 0.216 196 A C 2.510 180.081 177.584 -0.022 0.000 1.181 196 A CA 1.904 53.932 52.037 -0.014 0.000 0.620 196 A CB -1.059 17.929 19.000 -0.020 0.000 0.819 196 A HN 1.064 nan 8.150 nan 0.000 0.442 197 A N -0.368 122.431 122.820 -0.035 0.000 1.892 197 A HA -0.154 4.166 4.320 0.000 0.000 0.218 197 A C 2.154 179.710 177.584 -0.045 0.000 1.188 197 A CA 1.962 53.972 52.037 -0.045 0.000 0.631 197 A CB -0.674 18.295 19.000 -0.052 0.000 0.822 197 A HN 0.651 nan 8.150 nan 0.000 0.447 198 L N -0.295 120.905 121.223 -0.038 0.000 2.056 198 L HA -0.078 4.263 4.340 0.000 0.000 0.207 198 L C 2.187 179.037 176.870 -0.033 0.000 1.078 198 L CA 2.180 56.997 54.840 -0.038 0.000 0.749 198 L CB -0.506 41.535 42.059 -0.029 0.000 0.901 198 L HN 0.499 nan 8.230 nan 0.000 0.433 199 E N -1.143 119.045 120.200 -0.020 0.000 2.285 199 E HA -0.111 4.239 4.350 0.000 0.000 0.194 199 E C 1.529 178.123 176.600 -0.010 0.000 0.997 199 E CA 0.501 56.894 56.400 -0.011 0.000 0.845 199 E CB 0.108 29.809 29.700 0.003 0.000 0.782 199 E HN 0.294 nan 8.360 nan 0.000 0.491 200 L N -0.285 120.931 121.223 -0.010 0.000 2.607 200 L HA 0.179 4.520 4.340 0.000 0.000 0.228 200 L C 1.894 178.743 176.870 -0.035 0.000 1.123 200 L CA 0.361 55.202 54.840 0.001 0.000 0.890 200 L CB -0.315 41.763 42.059 0.033 0.000 1.103 200 L HN -0.024 nan 8.230 nan 0.000 0.468 201 A N 0.835 123.615 122.820 -0.067 0.000 1.908 201 A HA -0.107 4.213 4.320 0.000 0.000 0.218 201 A C -0.048 177.413 177.584 -0.206 0.000 1.181 201 A CA 1.679 53.644 52.037 -0.119 0.000 0.627 201 A CB -1.614 17.318 19.000 -0.114 0.000 0.818 201 A HN 0.320 nan 8.150 nan 0.000 0.445 202 P HA -0.090 nan 4.420 nan 0.000 0.223 202 P C 0.981 178.134 177.300 -0.244 0.000 1.151 202 P CA 0.736 63.711 63.100 -0.209 0.000 0.787 202 P CB 0.044 31.687 31.700 -0.094 0.000 0.788 203 R N -1.824 118.607 120.500 -0.115 0.000 2.310 203 R HA 0.098 4.438 4.340 0.000 0.000 0.202 203 R C 0.005 176.378 176.300 0.121 0.000 0.933 203 R CA 0.010 56.127 56.100 0.030 0.000 1.054 203 R CB -1.323 29.015 30.300 0.063 0.000 0.985 203 R HN 0.355 nan 8.270 nan 0.000 0.489 204 H N -0.606 118.480 119.070 0.026 0.000 2.862 204 H HA -0.124 4.432 4.556 0.000 0.000 0.290 204 H C -0.469 174.885 175.328 0.044 0.000 1.211 204 H CA 0.674 56.737 56.048 0.025 0.000 1.140 204 H CB -1.878 27.900 29.762 0.028 0.000 1.341 204 H HN 0.186 nan 8.280 nan 0.000 0.392 205 I N 1.269 121.903 120.570 0.107 0.000 2.330 205 I HA 0.235 4.405 4.170 0.000 0.000 0.289 205 I C 0.530 176.671 176.117 0.041 0.000 1.001 205 I CA -0.440 60.933 61.300 0.121 0.000 1.193 205 I CB 1.150 39.258 38.000 0.179 0.000 1.345 205 I HN 0.103 nan 8.210 nan 0.000 0.461 206 R N 5.038 125.549 120.500 0.019 0.000 2.357 206 R HA 0.552 4.893 4.340 0.000 0.000 0.296 206 R C -0.969 175.295 176.300 -0.059 0.000 1.052 206 R CA -0.545 55.536 56.100 -0.032 0.000 0.988 206 R CB 1.577 31.852 30.300 -0.041 0.000 1.025 206 R HN 0.338 nan 8.270 nan 0.000 0.469 207 V N 4.235 124.109 119.914 -0.067 0.000 2.407 207 V HA 0.336 4.456 4.120 0.000 0.000 0.291 207 V C -0.319 175.729 176.094 -0.077 0.000 1.018 207 V CA -0.813 61.437 62.300 -0.083 0.000 0.842 207 V CB 1.273 33.052 31.823 -0.073 0.000 0.996 207 V HN 0.799 nan 8.190 nan 0.000 0.426 208 N N 2.232 120.882 118.700 -0.082 0.000 3.038 208 N HA 0.906 5.647 4.740 0.000 0.000 0.307 208 N C -0.711 174.758 175.510 -0.069 0.000 1.441 208 N CA -0.472 52.538 53.050 -0.065 0.000 0.772 208 N CB 2.627 41.082 38.487 -0.053 0.000 1.651 208 N HN 0.730 nan 8.380 nan 0.000 0.593 209 A N -0.007 122.781 122.820 -0.053 0.000 2.539 209 A HA 0.688 5.008 4.320 0.000 0.000 0.296 209 A C -1.387 176.174 177.584 -0.039 0.000 1.073 209 A CA -0.494 51.508 52.037 -0.058 0.000 0.700 209 A CB 1.359 20.318 19.000 -0.069 0.000 1.296 209 A HN 0.267 nan 8.150 nan 0.000 0.405 210 V N 0.718 120.606 119.914 -0.043 0.000 2.540 210 V HA 0.711 4.831 4.120 0.000 0.000 0.302 210 V C 0.106 176.174 176.094 -0.043 0.000 1.035 210 V CA -0.048 62.235 62.300 -0.029 0.000 0.873 210 V CB 1.667 33.477 31.823 -0.021 0.000 0.992 210 V HN 1.460 nan 8.190 nan 0.000 0.428 211 A N 7.415 130.210 122.820 -0.041 0.000 2.328 211 A HA 0.848 5.168 4.320 0.000 0.000 0.318 211 A C -2.842 174.718 177.584 -0.041 0.000 1.347 211 A CA -1.617 50.390 52.037 -0.051 0.000 0.842 211 A CB 0.813 19.777 19.000 -0.060 0.000 1.148 211 A HN 0.592 nan 8.150 nan 0.000 0.499 212 P HA 0.365 nan 4.420 nan 0.000 0.276 212 P C 0.929 178.206 177.300 -0.037 0.000 1.244 212 P CA 0.090 63.169 63.100 -0.036 0.000 0.801 212 P CB 1.461 33.137 31.700 -0.041 0.000 1.006 213 G N 0.645 109.427 108.800 -0.029 0.000 2.651 213 G HA2 0.231 4.191 3.960 0.000 0.000 0.226 213 G HA3 0.231 4.191 3.960 0.000 0.000 0.226 213 G C -0.694 174.192 174.900 -0.023 0.000 1.542 213 G CA 0.339 45.423 45.100 -0.025 0.000 0.868 213 G HN 0.456 nan 8.290 nan 0.000 0.588 214 L N 1.149 122.366 121.223 -0.010 0.000 2.316 214 L HA 0.737 5.077 4.340 0.000 0.000 0.280 214 L C 0.089 176.957 176.870 -0.004 0.000 1.006 214 L CA -0.297 54.546 54.840 0.006 0.000 0.836 214 L CB 1.663 43.744 42.059 0.038 0.000 1.221 214 L HN 0.259 nan 8.230 nan 0.000 0.418 215 S N 3.840 119.529 115.700 -0.020 0.000 4.225 215 S HA 0.585 5.055 4.470 0.000 0.000 0.215 215 S C -0.245 174.341 174.600 -0.023 0.000 1.051 215 S CA -0.661 57.526 58.200 -0.021 0.000 1.729 215 S CB 0.142 63.324 63.200 -0.030 0.000 0.892 215 S HN 0.535 nan 8.310 nan 0.000 0.720 216 L N 3.086 124.292 121.223 -0.028 0.000 2.615 216 L HA 0.149 4.490 4.340 0.000 0.000 0.271 216 L C -0.303 176.543 176.870 -0.040 0.000 1.183 216 L CA -0.064 54.759 54.840 -0.028 0.000 0.933 216 L CB -0.520 41.526 42.059 -0.022 0.000 1.199 216 L HN 0.465 nan 8.230 nan 0.000 0.487 217 L N 5.424 126.619 121.223 -0.046 0.000 2.464 217 L HA 0.210 4.550 4.340 0.000 0.000 0.264 217 L C -1.750 175.086 176.870 -0.058 0.000 1.199 217 L CA -1.715 53.080 54.840 -0.075 0.000 0.818 217 L CB -0.073 41.917 42.059 -0.115 0.000 1.102 217 L HN 0.396 nan 8.230 nan 0.000 0.473 218 P HA 0.019 nan 4.420 nan 0.000 0.264 218 P C -1.807 175.475 177.300 -0.030 0.000 1.193 218 P CA -0.825 62.266 63.100 -0.016 0.000 0.763 218 P CB 0.087 31.789 31.700 0.003 0.000 0.810 219 P HA -0.146 nan 4.420 nan 0.000 0.218 219 P C 0.455 177.743 177.300 -0.019 0.000 1.148 219 P CA 1.167 64.256 63.100 -0.018 0.000 0.822 219 P CB 0.072 31.767 31.700 -0.009 0.000 0.784 223 Q N 0.223 120.009 119.800 -0.024 0.000 2.118 223 Q HA -0.244 4.097 4.340 0.000 0.000 0.211 223 Q C 1.421 177.417 176.000 -0.007 0.000 0.998 223 Q CA 1.815 57.608 55.803 -0.018 0.000 0.872 223 Q CB 0.123 28.855 28.738 -0.010 0.000 0.925 223 Q HN 0.454 nan 8.270 nan 0.000 0.414 224 E N -0.316 119.886 120.200 0.003 0.000 2.153 224 E HA -0.128 4.222 4.350 0.000 0.000 0.194 224 E C 1.915 178.537 176.600 0.036 0.000 0.988 224 E CA 1.276 57.687 56.400 0.019 0.000 0.811 224 E CB -0.064 29.647 29.700 0.019 0.000 0.746 224 E HN 0.351 nan 8.360 nan 0.000 0.466 225 T N 0.890 115.458 114.554 0.023 0.000 2.812 225 T HA -0.100 4.250 4.350 0.000 0.000 0.264 225 T C 1.870 176.588 174.700 0.031 0.000 1.042 225 T CA 0.994 63.124 62.100 0.051 0.000 1.140 225 T CB -0.091 68.771 68.868 -0.010 0.000 0.870 225 T HN 0.244 nan 8.240 nan 0.000 0.445 226 Q N 0.498 120.255 119.800 -0.072 0.000 2.135 226 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 226 Q C 2.342 178.367 176.000 0.042 0.000 0.981 226 Q CA 1.316 57.062 55.803 -0.095 0.000 0.856 226 Q CB -0.157 28.530 28.738 -0.085 0.000 0.902 226 Q HN 0.352 nan 8.270 nan 0.000 0.425 227 E N 1.042 121.271 120.200 0.049 0.000 2.204 227 E HA -0.153 4.197 4.350 0.000 0.000 0.194 227 E C 1.276 177.934 176.600 0.095 0.000 0.989 227 E CA 1.014 57.450 56.400 0.060 0.000 0.824 227 E CB 0.151 29.873 29.700 0.037 0.000 0.756 227 E HN 0.361 nan 8.360 nan 0.000 0.477 228 E N -1.288 118.999 120.200 0.145 0.000 2.216 228 E HA -0.138 4.212 4.350 0.000 0.000 0.192 228 E C 1.403 178.100 176.600 0.161 0.000 0.988 228 E CA 0.563 57.047 56.400 0.140 0.000 0.834 228 E CB -0.088 29.703 29.700 0.150 0.000 0.772 228 E HN 0.355 nan 8.360 nan 0.000 0.479 229 Y N 1.063 121.361 120.300 -0.003 0.000 2.206 229 Y HA -0.025 4.526 4.550 0.000 0.000 0.292 229 Y C 2.306 178.200 175.900 -0.010 0.000 1.123 229 Y CA 0.830 58.925 58.100 -0.007 0.000 1.142 229 Y CB -0.106 38.348 38.460 -0.009 0.000 1.006 229 Y HN -0.111 nan 8.280 nan 0.000 0.518 230 R N -0.245 120.353 120.500 0.163 0.000 2.081 230 R HA -0.174 4.166 4.340 0.000 0.000 0.235 230 R C 2.213 178.541 176.300 0.046 0.000 1.131 230 R CA 1.379 57.527 56.100 0.081 0.000 0.960 230 R CB -0.370 29.963 30.300 0.055 0.000 0.856 230 R HN 0.161 nan 8.270 nan 0.000 0.436 231 R N 1.097 121.623 120.500 0.043 0.000 2.249 231 R HA -0.091 4.250 4.340 0.000 0.000 0.230 231 R C 1.653 177.956 176.300 0.004 0.000 1.121 231 R CA 1.214 57.326 56.100 0.020 0.000 0.997 231 R CB 0.090 30.402 30.300 0.020 0.000 0.867 231 R HN 0.144 nan 8.270 nan 0.000 0.465 232 K N -0.560 119.839 120.400 -0.003 0.000 2.365 232 K HA 0.055 4.376 4.320 0.000 0.000 0.197 232 K C -0.100 176.490 176.600 -0.016 0.000 1.042 232 K CA 0.289 56.562 56.287 -0.024 0.000 0.987 232 K CB 0.535 32.999 32.500 -0.059 0.000 0.779 232 K HN -0.033 nan 8.250 nan 0.000 0.484 233 V N 3.569 123.481 119.914 -0.004 0.000 2.421 233 V HA 0.009 4.130 4.120 0.000 0.000 0.271 233 V C -1.678 174.413 176.094 -0.006 0.000 1.031 233 V CA -0.908 61.390 62.300 -0.004 0.000 1.032 233 V CB 0.771 32.597 31.823 0.004 0.000 1.009 233 V HN 0.049 nan 8.190 nan 0.000 0.477 234 P HA -0.129 nan 4.420 nan 0.000 0.215 234 P C 0.580 177.875 177.300 -0.008 0.000 1.157 234 P CA 0.723 63.818 63.100 -0.009 0.000 0.874 234 P CB 0.175 31.869 31.700 -0.011 0.000 0.790 235 L N -0.370 120.848 121.223 -0.008 0.000 2.356 235 L HA 0.457 4.797 4.340 0.000 0.000 0.282 235 L C 1.071 177.938 176.870 -0.006 0.000 1.132 235 L CA 0.396 55.231 54.840 -0.008 0.000 0.923 235 L CB -1.132 40.920 42.059 -0.011 0.000 1.278 235 L HN 0.308 nan 8.230 nan 0.000 0.436 236 G N 2.569 111.366 108.800 -0.004 0.000 2.176 236 G HA2 -0.340 3.620 3.960 0.000 0.000 0.253 236 G HA3 -0.340 3.620 3.960 0.000 0.000 0.253 236 G C 0.495 175.396 174.900 0.002 0.000 0.979 236 G CA 0.206 45.305 45.100 -0.002 0.000 0.641 236 G HN 0.646 nan 8.290 nan 0.000 0.530 237 Q N -1.030 118.772 119.800 0.002 0.000 2.411 237 Q HA -0.096 4.244 4.340 0.000 0.000 0.305 237 Q C 0.396 176.403 176.000 0.013 0.000 1.273 237 Q CA 1.694 57.502 55.803 0.008 0.000 0.895 237 Q CB -1.728 27.014 28.738 0.008 0.000 1.198 237 Q HN 1.555 nan 8.270 nan 0.000 0.470 238 S N -0.644 115.062 115.700 0.011 0.000 2.546 238 S HA 0.525 4.996 4.470 0.000 0.000 0.274 238 S C -0.679 173.928 174.600 0.012 0.000 1.121 238 S CA -0.814 57.393 58.200 0.012 0.000 0.887 238 S CB 1.237 64.441 63.200 0.006 0.000 1.094 238 S HN 0.294 nan 8.310 nan 0.000 0.474 239 E N 2.663 122.872 120.200 0.015 0.000 2.371 239 E HA 0.499 4.849 4.350 0.000 0.000 0.257 239 E C -0.012 176.590 176.600 0.002 0.000 1.134 239 E CA -0.575 55.832 56.400 0.012 0.000 0.919 239 E CB 0.844 30.552 29.700 0.013 0.000 1.025 239 E HN 0.660 nan 8.360 nan 0.000 0.438 240 A N 1.887 124.706 122.820 -0.002 0.000 2.409 240 A HA 0.294 4.614 4.320 0.000 0.000 0.262 240 A C 0.471 178.052 177.584 -0.005 0.000 1.113 240 A CA -0.067 51.966 52.037 -0.006 0.000 0.790 240 A CB -0.047 18.947 19.000 -0.010 0.000 1.046 240 A HN 0.693 nan 8.150 nan 0.000 0.496 241 S N 1.935 117.633 115.700 -0.002 0.000 2.603 241 S HA 0.463 4.933 4.470 0.000 0.000 0.268 241 S C 1.283 175.885 174.600 0.003 0.000 1.317 241 S CA -0.145 58.056 58.200 0.001 0.000 1.012 241 S CB 1.237 64.439 63.200 0.004 0.000 0.926 241 S HN 1.554 nan 8.310 nan 0.000 0.539 242 A N 1.907 124.732 122.820 0.009 0.000 1.978 242 A HA 0.120 4.440 4.320 0.000 0.000 0.220 242 A C 2.349 179.943 177.584 0.017 0.000 1.170 242 A CA 1.744 53.791 52.037 0.015 0.000 0.636 242 A CB -1.599 17.420 19.000 0.032 0.000 0.810 242 A HN 1.344 nan 8.150 nan 0.000 0.448 243 A N -0.729 122.102 122.820 0.019 0.000 1.930 243 A HA -0.192 4.129 4.320 0.000 0.000 0.217 243 A C 2.090 179.680 177.584 0.011 0.000 1.175 243 A CA 1.572 53.620 52.037 0.018 0.000 0.627 243 A CB -0.503 18.509 19.000 0.019 0.000 0.815 243 A HN 0.651 nan 8.150 nan 0.000 0.443 244 Q N -0.678 119.126 119.800 0.006 0.000 2.167 244 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 244 Q C 1.856 177.856 176.000 0.000 0.000 0.970 244 Q CA 1.100 56.903 55.803 0.000 0.000 0.855 244 Q CB -0.188 28.548 28.738 -0.005 0.000 0.911 244 Q HN 0.597 nan 8.270 nan 0.000 0.438 245 I N 0.374 120.944 120.570 -0.000 0.000 2.353 245 I HA -0.147 4.023 4.170 0.000 0.000 0.248 245 I C 2.299 178.417 176.117 0.002 0.000 1.119 245 I CA 0.996 62.294 61.300 -0.003 0.000 1.417 245 I CB -1.440 36.556 38.000 -0.008 0.000 1.078 245 I HN 0.097 nan 8.210 nan 0.000 0.421 246 A N 0.793 123.616 122.820 0.005 0.000 1.902 246 A HA -0.223 4.097 4.320 0.000 0.000 0.217 246 A C 2.007 179.602 177.584 0.018 0.000 1.181 246 A CA 1.862 53.902 52.037 0.004 0.000 0.623 246 A CB -0.617 18.387 19.000 0.006 0.000 0.818 246 A HN 0.348 nan 8.150 nan 0.000 0.443 247 D N 0.153 120.567 120.400 0.024 0.000 2.116 247 D HA -0.161 4.479 4.640 0.000 0.000 0.193 247 D C 2.241 178.583 176.300 0.069 0.000 0.998 247 D CA 1.751 55.774 54.000 0.039 0.000 0.836 247 D CB -0.414 40.398 40.800 0.019 0.000 0.951 247 D HN 0.448 nan 8.370 nan 0.000 0.449 248 A N 0.652 123.504 122.820 0.053 0.000 1.898 248 A HA -0.121 4.200 4.320 0.000 0.000 0.216 248 A C 2.422 180.079 177.584 0.121 0.000 1.181 248 A CA 0.839 52.930 52.037 0.090 0.000 0.620 248 A CB -0.650 18.377 19.000 0.044 0.000 0.819 248 A HN 0.196 nan 8.150 nan 0.000 0.442 249 I N -0.254 120.347 120.570 0.052 0.000 2.252 249 I HA -0.261 3.909 4.170 0.000 0.000 0.245 249 I C 2.947 179.071 176.117 0.013 0.000 1.102 249 I CA 0.957 62.264 61.300 0.011 0.000 1.385 249 I CB -0.307 37.674 38.000 -0.032 0.000 1.064 249 I HN 0.356 nan 8.210 nan 0.000 0.414 250 A N 0.762 123.607 122.820 0.042 0.000 1.902 250 A HA -0.268 4.052 4.320 0.000 0.000 0.217 250 A C 2.227 179.870 177.584 0.098 0.000 1.181 250 A CA 1.541 53.611 52.037 0.054 0.000 0.623 250 A CB -0.942 18.102 19.000 0.073 0.000 0.818 250 A HN 0.474 nan 8.150 nan 0.000 0.443 251 F N 0.633 120.584 119.950 0.002 0.000 2.102 251 F HA -0.104 4.423 4.527 0.000 0.000 0.298 251 F C 1.804 177.610 175.800 0.010 0.000 1.105 251 F CA 1.660 59.666 58.000 0.010 0.000 1.239 251 F CB -0.367 38.636 39.000 0.004 0.000 0.991 251 F HN 0.125 nan 8.300 nan 0.000 0.474 252 L N 0.229 121.364 121.223 -0.148 0.000 2.275 252 L HA -0.134 4.206 4.340 0.000 0.000 0.215 252 L C 2.329 179.077 176.870 -0.204 0.000 1.119 252 L CA 1.088 55.776 54.840 -0.254 0.000 0.790 252 L CB -0.700 41.315 42.059 -0.073 0.000 0.919 252 L HN 0.306 nan 8.230 nan 0.000 0.443 253 V N -4.259 115.578 119.914 -0.129 0.000 3.052 253 V HA 0.072 4.192 4.120 0.000 0.000 0.254 253 V C 1.516 177.598 176.094 -0.021 0.000 1.100 253 V CA 0.269 62.526 62.300 -0.072 0.000 1.112 253 V CB -0.435 31.336 31.823 -0.087 0.000 0.738 253 V HN 0.390 nan 8.190 nan 0.000 0.469 254 S N 0.708 116.368 115.700 -0.066 0.000 2.596 254 S HA 0.198 4.668 4.470 0.000 0.000 0.260 254 S C 0.851 175.398 174.600 -0.088 0.000 1.336 254 S CA -0.021 58.156 58.200 -0.039 0.000 0.993 254 S CB 0.691 63.874 63.200 -0.028 0.000 0.923 254 S HN 0.501 nan 8.310 nan 0.000 0.567 255 K N 0.092 120.469 120.400 -0.039 0.000 2.439 255 K HA -0.030 4.290 4.320 0.000 0.000 0.197 255 K C 0.502 177.073 176.600 -0.048 0.000 1.041 255 K CA 1.100 57.368 56.287 -0.032 0.000 0.970 255 K CB -0.308 32.187 32.500 -0.009 0.000 0.773 255 K HN 0.591 nan 8.250 nan 0.000 0.479 256 D N 0.325 120.680 120.400 -0.075 0.000 2.378 256 D HA -0.030 4.610 4.640 0.000 0.000 0.227 256 D C 0.582 176.772 176.300 -0.183 0.000 1.012 256 D CA 0.378 54.354 54.000 -0.040 0.000 0.905 256 D CB 0.351 41.215 40.800 0.106 0.000 0.895 256 D HN 0.218 nan 8.370 nan 0.000 0.532 257 A N -0.606 122.030 122.820 -0.307 0.000 2.605 257 A HA 0.456 4.777 4.320 0.000 0.000 0.292 257 A C 1.946 179.460 177.584 -0.117 0.000 1.055 257 A CA 0.043 51.879 52.037 -0.335 0.000 0.969 257 A CB 0.041 18.622 19.000 -0.698 0.000 1.236 257 A HN 0.163 nan 8.150 nan 0.000 0.534 258 G N -1.125 107.652 108.800 -0.038 0.000 2.516 258 G HA2 -0.234 3.726 3.960 0.000 0.000 0.221 258 G HA3 -0.234 3.726 3.960 0.000 0.000 0.221 258 G C 0.952 175.907 174.900 0.091 0.000 1.107 258 G CA 1.509 46.624 45.100 0.026 0.000 0.747 258 G HN 0.585 nan 8.290 nan 0.000 0.567 259 Y N 0.164 120.450 120.300 -0.023 0.000 2.467 259 Y HA 0.476 5.026 4.550 0.000 0.000 0.250 259 Y C 0.612 176.507 175.900 -0.008 0.000 1.155 259 Y CA -1.168 56.930 58.100 -0.004 0.000 1.249 259 Y CB 0.422 38.886 38.460 0.007 0.000 1.146 259 Y HN -0.026 nan 8.280 nan 0.000 0.524 260 I N 1.002 121.575 120.570 0.005 0.000 2.304 260 I HA 0.294 4.464 4.170 0.000 0.000 0.291 260 I C 0.007 176.079 176.117 -0.076 0.000 1.018 260 I CA -0.196 61.089 61.300 -0.025 0.000 1.260 260 I CB 1.329 39.330 38.000 0.002 0.000 1.390 260 I HN -0.067 nan 8.210 nan 0.000 0.475 261 T N 3.491 117.990 114.554 -0.093 0.000 2.932 261 T HA 0.535 4.885 4.350 0.000 0.000 0.318 261 T C 0.431 175.088 174.700 -0.072 0.000 1.265 261 T CA 0.313 62.360 62.100 -0.088 0.000 1.036 261 T CB 1.498 70.300 68.868 -0.110 0.000 1.209 261 T HN 0.945 nan 8.240 nan 0.000 0.484 262 G N 2.358 111.122 108.800 -0.060 0.000 2.148 262 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 262 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 262 G C 0.291 175.168 174.900 -0.038 0.000 0.981 262 G CA 1.002 46.072 45.100 -0.050 0.000 0.670 262 G HN 1.444 nan 8.290 nan 0.000 0.528 263 T N -1.509 113.028 114.554 -0.030 0.000 2.895 263 T HA 0.687 5.037 4.350 0.000 0.000 0.283 263 T C -0.051 174.639 174.700 -0.016 0.000 1.014 263 T CA 0.399 62.491 62.100 -0.014 0.000 1.037 263 T CB 2.237 71.111 68.868 0.010 0.000 1.006 263 T HN 0.310 nan 8.240 nan 0.000 0.468 264 T N 4.112 118.656 114.554 -0.016 0.000 2.771 264 T HA 0.495 4.846 4.350 0.000 0.000 0.281 264 T C -0.727 173.969 174.700 -0.007 0.000 0.982 264 T CA -0.580 61.506 62.100 -0.024 0.000 0.978 264 T CB 0.868 69.710 68.868 -0.043 0.000 0.930 264 T HN 0.614 nan 8.240 nan 0.000 0.447 265 L N 4.371 125.596 121.223 0.002 0.000 2.262 265 L HA 0.482 4.822 4.340 0.000 0.000 0.288 265 L C 0.142 177.009 176.870 -0.006 0.000 1.035 265 L CA -0.478 54.370 54.840 0.014 0.000 0.820 265 L CB 0.567 42.657 42.059 0.051 0.000 1.204 265 L HN 0.472 nan 8.230 nan 0.000 0.424 266 K N 4.249 124.641 120.400 -0.014 0.000 2.276 266 K HA 0.486 4.806 4.320 0.000 0.000 0.283 266 K C -1.280 175.307 176.600 -0.021 0.000 1.044 266 K CA -0.438 55.836 56.287 -0.022 0.000 0.944 266 K CB 0.843 33.329 32.500 -0.024 0.000 1.012 266 K HN 0.526 nan 8.250 nan 0.000 0.472 267 V N 5.509 125.410 119.914 -0.023 0.000 2.383 267 V HA 0.089 4.209 4.120 0.000 0.000 0.261 267 V C -0.535 175.546 176.094 -0.022 0.000 0.987 267 V CA -0.614 61.672 62.300 -0.022 0.000 0.853 267 V CB 0.644 32.455 31.823 -0.019 0.000 1.095 267 V HN 0.961 nan 8.190 nan 0.000 0.461 268 D N 1.414 121.801 120.400 -0.021 0.000 2.540 268 D HA 0.159 4.799 4.640 0.000 0.000 0.229 268 D C 1.349 177.640 176.300 -0.016 0.000 1.250 268 D CA 0.282 54.271 54.000 -0.019 0.000 0.817 268 D CB 0.709 41.497 40.800 -0.021 0.000 1.060 268 D HN 0.604 nan 8.370 nan 0.000 0.508 269 G N 0.578 109.368 108.800 -0.016 0.000 2.296 269 G HA2 -0.120 3.841 3.960 0.000 0.000 0.282 269 G HA3 -0.120 3.841 3.960 0.000 0.000 0.282 269 G C 1.281 176.173 174.900 -0.014 0.000 1.014 269 G CA 0.792 45.883 45.100 -0.015 0.000 0.812 269 G HN 1.441 nan 8.290 nan 0.000 0.508 270 G N -1.858 106.932 108.800 -0.016 0.000 2.179 270 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 270 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 270 G C 1.201 176.092 174.900 -0.016 0.000 0.977 270 G CA 1.040 46.130 45.100 -0.015 0.000 0.641 270 G HN 1.563 nan 8.290 nan 0.000 0.533 271 L N 0.947 122.160 121.223 -0.016 0.000 2.043 271 L HA 0.120 4.461 4.340 0.000 0.000 0.212 271 L C 2.464 179.322 176.870 -0.020 0.000 1.075 271 L CA 2.705 57.533 54.840 -0.019 0.000 0.752 271 L CB -0.372 41.676 42.059 -0.019 0.000 0.891 271 L HN 0.510 nan 8.230 nan 0.000 0.432 272 I N -1.486 119.073 120.570 -0.018 0.000 2.756 272 I HA -0.238 3.932 4.170 0.000 0.000 0.262 272 I C 1.589 177.697 176.117 -0.014 0.000 1.225 272 I CA 0.660 61.950 61.300 -0.016 0.000 1.472 272 I CB 0.120 38.111 38.000 -0.016 0.000 1.094 272 I HN 0.262 nan 8.210 nan 0.000 0.454 273 L N 1.041 122.255 121.223 -0.014 0.000 2.492 273 L HA 0.211 4.551 4.340 0.000 0.000 0.223 273 L C 1.391 178.253 176.870 -0.013 0.000 1.132 273 L CA 0.454 55.287 54.840 -0.012 0.000 0.850 273 L CB -1.285 40.767 42.059 -0.012 0.000 0.966 273 L HN 0.131 nan 8.230 nan 0.000 0.454 274 A N 0.259 123.069 122.820 -0.016 0.000 2.488 274 A HA 0.269 4.589 4.320 0.000 0.000 0.249 274 A C 0.551 178.125 177.584 -0.017 0.000 1.083 274 A CA -0.142 51.884 52.037 -0.017 0.000 0.768 274 A CB -0.152 18.834 19.000 -0.023 0.000 1.017 274 A HN 0.249 nan 8.150 nan 0.000 0.496 275 R N 2.032 122.523 120.500 -0.015 0.000 2.357 275 R HA 0.527 4.867 4.340 0.000 0.000 0.296 275 R C 0.492 176.782 176.300 -0.016 0.000 1.052 275 R CA 0.326 56.419 56.100 -0.013 0.000 0.988 275 R CB 0.842 31.136 30.300 -0.010 0.000 1.025 275 R HN 0.905 nan 8.270 nan 0.000 0.469 276 A N 0.000 122.811 122.820 -0.015 0.000 2.254 276 A HA 0.000 4.320 4.320 0.000 0.000 0.244 276 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 276 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486