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 6tim_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 K N 2.200 122.615 120.400 0.024 0.000 2.480 3 K HA 0.663 4.982 4.320 -0.002 0.000 0.258 3 K C -2.553 174.081 176.600 0.056 0.000 0.990 3 K CA -1.971 54.336 56.287 0.034 0.000 0.857 3 K CB 1.163 33.688 32.500 0.041 0.000 1.384 3 K HN 0.341 nan 8.250 nan 0.000 0.446 4 P HA 0.014 nan 4.420 nan 0.000 0.277 4 P C -0.919 176.434 177.300 0.089 0.000 1.276 4 P CA -0.573 62.569 63.100 0.071 0.000 0.788 4 P CB 0.394 32.140 31.700 0.076 0.000 1.114 5 Q N 0.895 120.743 119.800 0.081 0.000 2.263 5 Q HA 0.079 4.418 4.340 -0.002 0.000 0.289 5 Q C -1.934 174.117 176.000 0.085 0.000 1.061 5 Q CA -1.250 54.598 55.803 0.075 0.000 0.927 5 Q CB 0.081 28.854 28.738 0.058 0.000 1.154 5 Q HN 0.235 nan 8.270 nan 0.000 0.378 6 P HA 0.194 nan 4.420 nan 0.000 0.275 6 P C -0.756 176.552 177.300 0.012 0.000 1.266 6 P CA 0.003 63.148 63.100 0.074 0.000 0.793 6 P CB 0.737 32.455 31.700 0.030 0.000 1.074 7 I N -0.124 120.450 120.570 0.007 0.000 2.499 7 I HA 0.452 4.621 4.170 -0.002 0.000 0.288 7 I C -0.326 175.781 176.117 -0.018 0.000 1.048 7 I CA -0.798 60.487 61.300 -0.025 0.000 1.062 7 I CB 1.972 39.996 38.000 0.039 0.000 1.238 7 I HN 0.251 nan 8.210 nan 0.000 0.426 8 A N 5.436 128.219 122.820 -0.062 0.000 2.316 8 A HA 0.848 5.166 4.320 -0.002 0.000 0.324 8 A C -0.227 177.449 177.584 0.153 0.000 1.375 8 A CA -0.462 51.600 52.037 0.041 0.000 0.882 8 A CB 0.558 19.476 19.000 -0.137 0.000 1.152 8 A HN 0.729 nan 8.150 nan 0.000 0.512 9 A N 2.401 125.351 122.820 0.217 0.000 2.258 9 A HA 0.692 5.010 4.320 -0.002 0.000 0.316 9 A C 0.423 178.120 177.584 0.189 0.000 1.279 9 A CA 0.038 52.159 52.037 0.140 0.000 0.876 9 A CB 0.452 19.494 19.000 0.070 0.000 1.170 9 A HN 1.841 nan 8.150 nan 0.000 0.520 10 A N 3.371 126.129 122.820 -0.103 0.000 2.343 10 A HA 0.459 4.777 4.320 -0.002 0.000 0.305 10 A C 0.161 177.566 177.584 -0.298 0.000 1.308 10 A CA -0.479 51.333 52.037 -0.374 0.000 0.949 10 A CB -0.381 18.075 19.000 -0.907 0.000 1.148 10 A HN 0.749 nan 8.150 nan 0.000 0.545 11 N N 3.256 121.899 118.700 -0.096 0.000 2.558 11 N HA 0.121 4.860 4.740 -0.002 0.000 0.233 11 N C 0.310 175.857 175.510 0.060 0.000 1.038 11 N CA -0.711 52.295 53.050 -0.074 0.000 0.934 11 N CB 0.108 38.583 38.487 -0.019 0.000 1.175 11 N HN 0.660 nan 8.380 nan 0.000 0.512 12 W N 3.645 124.899 121.300 -0.077 0.000 2.525 12 W HA 0.029 4.688 4.660 -0.002 0.000 0.259 12 W C 0.991 177.476 176.519 -0.056 0.000 1.253 12 W CA -0.067 57.239 57.345 -0.066 0.000 1.262 12 W CB -0.587 28.836 29.460 -0.062 0.000 1.122 12 W HN 0.515 nan 8.180 nan 0.000 0.607 13 K N -1.369 119.100 120.400 0.115 0.000 1.705 13 K HA -0.340 3.978 4.320 -0.002 0.000 0.508 13 K C 0.221 176.854 176.600 0.055 0.000 1.840 13 K CA 1.148 57.452 56.287 0.029 0.000 0.816 13 K CB -1.801 30.706 32.500 0.012 0.000 1.348 13 K HN 0.079 nan 8.250 nan 0.000 0.681 14 C N 3.497 122.822 119.300 0.042 0.000 2.694 14 C HA 0.335 4.794 4.460 -0.002 0.000 0.517 14 C C -0.578 174.443 174.990 0.053 0.000 1.184 14 C CA -0.350 58.694 59.018 0.044 0.000 1.476 14 C CB -2.125 25.635 27.740 0.034 0.000 1.743 14 C HN 0.386 nan 8.230 nan 0.000 0.612 15 N N 0.980 119.725 118.700 0.075 0.000 2.455 15 N HA 0.808 5.547 4.740 -0.002 0.000 0.278 15 N C -0.226 175.304 175.510 0.034 0.000 1.291 15 N CA 0.449 53.518 53.050 0.033 0.000 0.780 15 N CB 2.207 40.686 38.487 -0.014 0.000 1.520 15 N HN 0.747 nan 8.380 nan 0.000 0.486 16 G N -0.444 108.332 108.800 -0.039 0.000 2.362 16 G HA2 0.376 4.335 3.960 -0.002 0.000 0.288 16 G HA3 0.376 4.335 3.960 -0.002 0.000 0.288 16 G C -1.802 173.019 174.900 -0.132 0.000 1.305 16 G CA -0.052 44.950 45.100 -0.163 0.000 0.910 16 G HN 1.207 nan 8.290 nan 0.000 0.518 17 S N -1.577 113.950 115.700 -0.288 0.000 2.669 17 S HA 0.329 4.798 4.470 -0.002 0.000 0.304 17 S C 0.605 175.036 174.600 -0.281 0.000 1.021 17 S CA 0.602 58.693 58.200 -0.183 0.000 0.854 17 S CB 1.030 64.164 63.200 -0.110 0.000 1.048 17 S HN 1.035 nan 8.310 nan 0.000 0.452 18 Q N 1.403 121.111 119.800 -0.154 0.000 2.047 18 Q HA -0.255 4.084 4.340 -0.002 0.000 0.211 18 Q C 1.839 177.750 176.000 -0.148 0.000 1.005 18 Q CA 2.196 57.923 55.803 -0.126 0.000 0.866 18 Q CB -0.365 28.359 28.738 -0.024 0.000 0.938 18 Q HN 0.767 nan 8.270 nan 0.000 0.414 19 Q N 0.534 120.262 119.800 -0.120 0.000 1.935 19 Q HA -0.226 4.112 4.340 -0.002 0.000 0.212 19 Q C 2.398 178.298 176.000 -0.166 0.000 1.008 19 Q CA 2.291 58.023 55.803 -0.118 0.000 0.868 19 Q CB -0.611 28.073 28.738 -0.090 0.000 0.946 19 Q HN 0.511 nan 8.270 nan 0.000 0.418 20 S N 0.494 116.075 115.700 -0.199 0.000 2.377 20 S HA -0.230 4.238 4.470 -0.002 0.000 0.224 20 S C 2.256 176.648 174.600 -0.348 0.000 1.042 20 S CA 2.126 60.173 58.200 -0.254 0.000 1.086 20 S CB -1.087 61.953 63.200 -0.266 0.000 0.995 20 S HN 0.406 nan 8.310 nan 0.000 0.428 21 L N 1.537 122.495 121.223 -0.442 0.000 2.013 21 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 21 L C 3.029 179.692 176.870 -0.344 0.000 1.073 21 L CA 1.643 56.151 54.840 -0.554 0.000 0.753 21 L CB -1.281 40.338 42.059 -0.733 0.000 0.890 21 L HN 0.316 nan 8.230 nan 0.000 0.432 22 S N -0.322 115.239 115.700 -0.231 0.000 2.372 22 S HA -0.274 4.195 4.470 -0.002 0.000 0.227 22 S C 1.969 176.467 174.600 -0.170 0.000 1.044 22 S CA 1.947 60.056 58.200 -0.152 0.000 1.050 22 S CB -0.295 62.837 63.200 -0.114 0.000 0.901 22 S HN 0.496 nan 8.310 nan 0.000 0.447 23 E N 0.457 120.540 120.200 -0.195 0.000 2.072 23 E HA -0.048 4.301 4.350 -0.002 0.000 0.191 23 E C 2.161 178.615 176.600 -0.243 0.000 0.985 23 E CA 0.743 57.034 56.400 -0.180 0.000 0.801 23 E CB -0.191 29.415 29.700 -0.157 0.000 0.750 23 E HN 0.370 nan 8.360 nan 0.000 0.452 24 L N 1.007 122.012 121.223 -0.364 0.000 2.017 24 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 24 L C 2.372 178.800 176.870 -0.736 0.000 1.073 24 L CA 0.851 55.346 54.840 -0.575 0.000 0.745 24 L CB -0.286 41.341 42.059 -0.719 0.000 0.894 24 L HN 0.254 nan 8.230 nan 0.000 0.432 25 I N -0.061 120.220 120.570 -0.482 0.000 2.151 25 I HA -0.358 3.811 4.170 -0.002 0.000 0.243 25 I C 2.151 178.159 176.117 -0.181 0.000 1.080 25 I CA 1.651 62.774 61.300 -0.295 0.000 1.339 25 I CB -1.045 36.886 38.000 -0.115 0.000 1.039 25 I HN 0.361 nan 8.210 nan 0.000 0.409 26 D N 0.899 121.210 120.400 -0.148 0.000 2.097 26 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 26 D C 2.307 178.592 176.300 -0.026 0.000 0.989 26 D CA 0.799 54.758 54.000 -0.068 0.000 0.827 26 D CB -0.418 40.347 40.800 -0.060 0.000 0.966 26 D HN 0.248 nan 8.370 nan 0.000 0.456 27 L N 0.292 121.482 121.223 -0.055 0.000 2.012 27 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 27 L C 2.182 179.184 176.870 0.221 0.000 1.073 27 L CA 1.560 56.437 54.840 0.062 0.000 0.748 27 L CB -0.431 41.655 42.059 0.045 0.000 0.891 27 L HN -0.087 nan 8.230 nan 0.000 0.431 28 F N 1.016 120.928 119.950 -0.064 0.000 2.095 28 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 28 F C 2.600 178.293 175.800 -0.180 0.000 1.104 28 F CA 1.112 58.999 58.000 -0.188 0.000 1.232 28 F CB -1.645 37.061 39.000 -0.490 0.000 0.987 28 F HN 0.281 nan 8.300 nan 0.000 0.475 29 N N 0.071 118.830 118.700 0.098 0.000 2.149 29 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 29 N C 1.849 177.514 175.510 0.257 0.000 1.019 29 N CA 1.414 54.572 53.050 0.179 0.000 0.857 29 N CB -0.655 37.885 38.487 0.089 0.000 0.997 29 N HN 0.136 nan 8.380 nan 0.000 0.426 30 S N -0.134 115.666 115.700 0.165 0.000 2.515 30 S HA 0.003 4.472 4.470 -0.002 0.000 0.231 30 S C 0.619 175.321 174.600 0.170 0.000 0.987 30 S CA 0.411 58.695 58.200 0.141 0.000 0.936 30 S CB -0.077 63.181 63.200 0.096 0.000 0.766 30 S HN 0.310 nan 8.310 nan 0.000 0.528 31 T N 2.400 117.073 114.554 0.198 0.000 2.870 31 T HA 0.138 4.487 4.350 -0.002 0.000 0.300 31 T C 0.143 174.979 174.700 0.226 0.000 0.989 31 T CA 0.006 62.200 62.100 0.157 0.000 1.139 31 T CB 1.096 70.021 68.868 0.094 0.000 0.920 31 T HN 0.008 nan 8.240 nan 0.000 0.537 32 S N 2.895 118.689 115.700 0.158 0.000 2.422 32 S HA 0.394 4.863 4.470 -0.002 0.000 0.283 32 S C -0.195 174.484 174.600 0.130 0.000 1.163 32 S CA -0.691 57.601 58.200 0.154 0.000 1.054 32 S CB -0.597 62.662 63.200 0.098 0.000 0.967 32 S HN 0.486 nan 8.310 nan 0.000 0.499 33 I N 5.226 125.897 120.570 0.168 0.000 2.411 33 I HA 0.337 4.506 4.170 -0.002 0.000 0.284 33 I C 0.474 176.641 176.117 0.083 0.000 1.012 33 I CA -0.314 61.044 61.300 0.097 0.000 1.119 33 I CB 1.578 39.585 38.000 0.011 0.000 1.261 33 I HN 0.615 nan 8.210 nan 0.000 0.448 34 N N 2.803 121.572 118.700 0.114 0.000 2.282 34 N HA 0.061 4.800 4.740 -0.002 0.000 0.185 34 N C 0.102 175.680 175.510 0.114 0.000 1.099 34 N CA -0.232 52.878 53.050 0.100 0.000 0.878 34 N CB 0.338 38.876 38.487 0.085 0.000 0.993 34 N HN 0.682 nan 8.380 nan 0.000 0.481 35 H N -1.291 117.769 119.070 -0.018 0.000 2.630 35 H HA 0.423 4.978 4.556 -0.002 0.000 0.343 35 H C -1.056 174.254 175.328 -0.030 0.000 1.232 35 H CA -1.105 54.929 56.048 -0.024 0.000 1.294 35 H CB 0.769 30.509 29.762 -0.036 0.000 1.746 35 H HN -0.236 nan 8.280 nan 0.000 0.593 36 D N 0.907 121.239 120.400 -0.113 0.000 2.352 36 D HA 0.264 4.903 4.640 -0.002 0.000 0.245 36 D C -1.171 175.001 176.300 -0.214 0.000 1.224 36 D CA -0.129 53.785 54.000 -0.144 0.000 0.879 36 D CB 0.521 41.308 40.800 -0.021 0.000 1.057 36 D HN 0.516 nan 8.370 nan 0.000 0.491 37 V N 3.463 123.168 119.914 -0.348 0.000 2.932 37 V HA 0.501 4.619 4.120 -0.002 0.000 0.307 37 V C -1.707 174.228 176.094 -0.265 0.000 1.147 37 V CA -0.792 61.327 62.300 -0.303 0.000 0.951 37 V CB 2.158 33.728 31.823 -0.422 0.000 1.031 37 V HN 0.493 nan 8.190 nan 0.000 0.426 38 Q N 4.629 124.302 119.800 -0.211 0.000 2.340 38 Q HA 0.567 4.906 4.340 -0.002 0.000 0.259 38 Q C -1.085 174.689 176.000 -0.378 0.000 0.964 38 Q CA -0.129 55.517 55.803 -0.261 0.000 0.900 38 Q CB 1.110 29.746 28.738 -0.171 0.000 1.228 38 Q HN 0.940 nan 8.270 nan 0.000 0.449 39 C N 3.803 122.768 119.300 -0.558 0.000 2.330 39 C HA 0.772 5.231 4.460 -0.002 0.000 0.344 39 C C -0.428 174.219 174.990 -0.573 0.000 1.273 39 C CA -0.822 57.774 59.018 -0.703 0.000 1.879 39 C CB 0.310 27.094 27.740 -1.594 0.000 2.376 39 C HN 0.658 nan 8.230 nan 0.000 0.534 40 V N 3.942 123.637 119.914 -0.366 0.000 2.588 40 V HA 0.515 4.634 4.120 -0.002 0.000 0.304 40 V C -0.402 175.565 176.094 -0.211 0.000 1.042 40 V CA -0.460 61.629 62.300 -0.351 0.000 0.877 40 V CB 1.682 33.224 31.823 -0.469 0.000 0.996 40 V HN 0.659 nan 8.190 nan 0.000 0.425 41 V N 3.778 123.567 119.914 -0.207 0.000 2.378 41 V HA 0.705 4.824 4.120 -0.002 0.000 0.288 41 V C 0.403 176.244 176.094 -0.421 0.000 1.016 41 V CA -0.430 61.627 62.300 -0.405 0.000 0.840 41 V CB 1.681 33.260 31.823 -0.405 0.000 0.994 41 V HN 1.003 nan 8.190 nan 0.000 0.431 42 A N 4.339 126.869 122.820 -0.483 0.000 2.341 42 A HA 0.719 5.038 4.320 -0.002 0.000 0.326 42 A C 0.426 177.798 177.584 -0.353 0.000 1.402 42 A CA -0.259 51.587 52.037 -0.319 0.000 0.957 42 A CB 0.391 19.277 19.000 -0.190 0.000 1.151 42 A HN 0.925 nan 8.150 nan 0.000 0.533 43 S N 1.863 117.433 115.700 -0.217 0.000 2.722 43 S HA 0.706 5.175 4.470 -0.002 0.000 0.292 43 S C 0.590 175.218 174.600 0.046 0.000 1.135 43 S CA 0.149 58.397 58.200 0.080 0.000 1.003 43 S CB 0.726 64.058 63.200 0.220 0.000 1.067 43 S HN 1.330 nan 8.310 nan 0.000 0.546 44 T N -0.623 114.027 114.554 0.161 0.000 2.724 44 T HA 0.141 4.489 4.350 -0.002 0.000 0.324 44 T C 0.733 175.389 174.700 -0.074 0.000 1.071 44 T CA -0.068 62.012 62.100 -0.034 0.000 1.061 44 T CB -0.416 68.427 68.868 -0.041 0.000 0.990 44 T HN 0.475 nan 8.240 nan 0.000 0.543 45 F N 0.463 120.380 119.950 -0.055 0.000 2.171 45 F HA 0.014 4.539 4.527 -0.003 0.000 0.300 45 F C 2.659 178.387 175.800 -0.119 0.000 1.090 45 F CA 0.703 58.653 58.000 -0.083 0.000 1.293 45 F CB -0.990 37.945 39.000 -0.108 0.000 1.013 45 F HN 0.343 nan 8.300 nan 0.000 0.486 46 V N -0.692 119.217 119.914 -0.008 0.000 2.427 46 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 46 V C 1.957 177.987 176.094 -0.107 0.000 1.051 46 V CA 2.096 64.315 62.300 -0.135 0.000 1.048 46 V CB -0.817 30.832 31.823 -0.290 0.000 0.666 46 V HN 0.419 nan 8.190 nan 0.000 0.456 47 H N -0.863 118.269 119.070 0.104 0.000 2.529 47 H HA 0.055 4.610 4.556 -0.002 0.000 0.277 47 H C 2.160 177.579 175.328 0.152 0.000 0.999 47 H CA 0.487 56.609 56.048 0.124 0.000 1.256 47 H CB -0.056 29.800 29.762 0.156 0.000 1.402 47 H HN 0.296 nan 8.280 nan 0.000 0.566 48 L N 0.410 121.774 121.223 0.235 0.000 2.051 48 L HA -0.306 4.032 4.340 -0.002 0.000 0.214 48 L C 2.753 179.828 176.870 0.341 0.000 1.076 48 L CA 1.164 56.167 54.840 0.272 0.000 0.758 48 L CB -0.490 41.736 42.059 0.279 0.000 0.890 48 L HN 0.405 nan 8.230 nan 0.000 0.433 49 A N -0.403 122.634 122.820 0.362 0.000 1.845 49 A HA -0.290 4.029 4.320 -0.002 0.000 0.215 49 A C 2.348 180.058 177.584 0.209 0.000 1.195 49 A CA 1.960 54.215 52.037 0.362 0.000 0.616 49 A CB -0.640 18.592 19.000 0.387 0.000 0.832 49 A HN 0.419 nan 8.150 nan 0.000 0.443 50 M N -0.269 119.445 119.600 0.189 0.000 2.103 50 M HA -0.235 4.244 4.480 -0.002 0.000 0.255 50 M C 2.067 178.442 176.300 0.125 0.000 1.074 50 M CA 2.599 57.983 55.300 0.139 0.000 1.090 50 M CB -0.528 32.159 32.600 0.146 0.000 1.325 50 M HN 0.484 nan 8.290 nan 0.000 0.403 51 T N 0.367 115.019 114.554 0.163 0.000 2.708 51 T HA -0.163 4.186 4.350 -0.002 0.000 0.266 51 T C 1.718 176.476 174.700 0.095 0.000 1.037 51 T CA 1.673 63.857 62.100 0.140 0.000 1.146 51 T CB -0.226 68.743 68.868 0.169 0.000 0.865 51 T HN 0.441 nan 8.240 nan 0.000 0.435 52 K N 0.601 121.062 120.400 0.101 0.000 2.009 52 K HA -0.128 4.191 4.320 -0.002 0.000 0.210 52 K C 2.553 179.177 176.600 0.039 0.000 1.049 52 K CA 1.157 57.482 56.287 0.062 0.000 0.929 52 K CB -0.106 32.418 32.500 0.041 0.000 0.714 52 K HN 0.079 nan 8.250 nan 0.000 0.440 53 E N 0.800 121.025 120.200 0.041 0.000 2.085 53 E HA -0.194 4.154 4.350 -0.002 0.000 0.194 53 E C 1.974 178.589 176.600 0.025 0.000 0.994 53 E CA 1.422 57.837 56.400 0.026 0.000 0.801 53 E CB 0.020 29.738 29.700 0.031 0.000 0.743 53 E HN 0.164 nan 8.360 nan 0.000 0.453 54 R N -0.627 119.892 120.500 0.032 0.000 2.075 54 R HA 0.118 4.457 4.340 -0.002 0.000 0.226 54 R C 0.731 177.042 176.300 0.018 0.000 1.114 54 R CA 0.070 56.182 56.100 0.020 0.000 0.972 54 R CB -0.016 30.292 30.300 0.014 0.000 0.869 54 R HN 0.090 nan 8.270 nan 0.000 0.437 55 L N 1.813 123.052 121.223 0.027 0.000 2.456 55 L HA 0.003 4.342 4.340 -0.002 0.000 0.277 55 L C 0.897 177.796 176.870 0.048 0.000 1.124 55 L CA -0.050 54.804 54.840 0.024 0.000 0.880 55 L CB 1.326 43.405 42.059 0.033 0.000 1.192 55 L HN 0.294 nan 8.230 nan 0.000 0.463 56 S N 1.087 116.819 115.700 0.053 0.000 2.526 56 S HA 0.030 4.498 4.470 -0.002 0.000 0.220 56 S C 0.775 175.421 174.600 0.076 0.000 1.017 56 S CA -0.372 57.858 58.200 0.050 0.000 0.930 56 S CB -0.045 63.168 63.200 0.022 0.000 0.856 56 S HN 0.618 nan 8.310 nan 0.000 0.497 57 H N 4.032 123.140 119.070 0.064 0.000 3.001 57 H HA 0.132 4.686 4.556 -0.002 0.000 0.334 57 H C -1.801 173.638 175.328 0.185 0.000 1.034 57 H CA -0.456 55.685 56.048 0.155 0.000 1.420 57 H CB 1.264 31.183 29.762 0.262 0.000 1.405 57 H HN 0.123 nan 8.280 nan 0.000 0.593 58 P HA -0.009 nan 4.420 nan 0.000 0.225 58 P C 0.584 177.980 177.300 0.160 0.000 1.156 58 P CA 1.136 64.268 63.100 0.053 0.000 0.787 58 P CB 0.342 32.004 31.700 -0.062 0.000 0.802 59 K N -1.627 119.014 120.400 0.401 0.000 2.404 59 K HA 0.156 4.475 4.320 -0.002 0.000 0.194 59 K C -0.004 176.503 176.600 -0.154 0.000 1.023 59 K CA -0.009 56.338 56.287 0.101 0.000 1.094 59 K CB -0.006 32.515 32.500 0.035 0.000 0.841 59 K HN 0.136 nan 8.250 nan 0.000 0.523 60 F N 0.885 120.865 119.950 0.051 0.000 2.450 60 F HA 0.271 4.797 4.527 -0.001 0.000 0.332 60 F C 0.229 175.973 175.800 -0.093 0.000 1.093 60 F CA -1.107 56.862 58.000 -0.052 0.000 1.003 60 F CB 1.460 40.469 39.000 0.014 0.000 1.151 60 F HN -0.300 nan 8.300 nan 0.000 0.474 61 V N 1.613 121.483 119.914 -0.074 0.000 3.102 61 V HA 0.689 4.807 4.120 -0.002 0.000 0.312 61 V C -0.591 175.431 176.094 -0.119 0.000 1.135 61 V CA -1.221 61.005 62.300 -0.124 0.000 1.022 61 V CB 1.913 33.527 31.823 -0.349 0.000 1.056 61 V HN 0.726 nan 8.190 nan 0.000 0.436 62 I N 0.539 121.091 120.570 -0.029 0.000 2.525 62 I HA 1.000 5.169 4.170 -0.002 0.000 0.301 62 I C -0.091 176.075 176.117 0.081 0.000 0.992 62 I CA -0.605 60.694 61.300 -0.002 0.000 1.162 62 I CB 1.596 39.620 38.000 0.040 0.000 1.332 62 I HN 1.071 nan 8.210 nan 0.000 0.458 63 A N 4.411 127.263 122.820 0.053 0.000 2.454 63 A HA 0.923 5.242 4.320 -0.002 0.000 0.302 63 A C -0.605 177.016 177.584 0.063 0.000 1.079 63 A CA -0.535 51.593 52.037 0.152 0.000 0.731 63 A CB 1.529 20.618 19.000 0.148 0.000 1.299 63 A HN 1.153 nan 8.150 nan 0.000 0.413 64 A N -0.002 122.874 122.820 0.092 0.000 2.281 64 A HA 0.630 4.949 4.320 -0.002 0.000 0.329 64 A C 0.272 177.779 177.584 -0.128 0.000 1.122 64 A CA -0.458 51.545 52.037 -0.057 0.000 0.850 64 A CB 0.743 19.770 19.000 0.046 0.000 1.207 64 A HN 0.837 nan 8.150 nan 0.000 0.495 65 Q N -0.359 119.243 119.800 -0.330 0.000 2.360 65 Q HA 0.163 4.502 4.340 -0.002 0.000 0.202 65 Q C -0.393 175.491 176.000 -0.195 0.000 0.915 65 Q CA 0.247 55.891 55.803 -0.265 0.000 0.943 65 Q CB 0.192 28.737 28.738 -0.321 0.000 1.064 65 Q HN 0.724 nan 8.270 nan 0.000 0.511 66 N N -1.288 117.327 118.700 -0.141 0.000 4.397 66 N HA 0.442 5.181 4.740 -0.002 0.000 0.215 66 N C -2.236 173.392 175.510 0.197 0.000 1.272 66 N CA 0.132 53.197 53.050 0.025 0.000 0.813 66 N CB 0.545 39.065 38.487 0.055 0.000 1.493 66 N HN -0.011 nan 8.380 nan 0.000 0.466 67 A N 0.262 123.133 122.820 0.086 0.000 2.586 67 A HA 0.667 4.986 4.320 -0.002 0.000 0.291 67 A C -1.353 176.181 177.584 -0.082 0.000 1.062 67 A CA -0.606 51.443 52.037 0.020 0.000 0.666 67 A CB 0.412 19.372 19.000 -0.066 0.000 1.281 67 A HN 0.843 nan 8.150 nan 0.000 0.421 68 I N -1.342 119.145 120.570 -0.140 0.000 2.566 68 I HA 0.728 4.897 4.170 -0.002 0.000 0.303 68 I C 1.112 177.110 176.117 -0.199 0.000 0.983 68 I CA -0.363 60.814 61.300 -0.205 0.000 1.235 68 I CB 1.872 39.683 38.000 -0.314 0.000 1.386 68 I HN 0.765 nan 8.210 nan 0.000 0.494 69 A N 3.793 126.492 122.820 -0.201 0.000 1.972 69 A HA 0.045 4.364 4.320 -0.002 0.000 0.219 69 A C 0.961 178.477 177.584 -0.113 0.000 1.169 69 A CA 1.315 53.258 52.037 -0.156 0.000 0.635 69 A CB -0.217 18.703 19.000 -0.134 0.000 0.810 69 A HN 0.711 nan 8.150 nan 0.000 0.446 70 K N -0.308 120.024 120.400 -0.113 0.000 2.469 70 K HA 0.489 4.808 4.320 -0.002 0.000 0.254 70 K C -0.642 175.992 176.600 0.057 0.000 0.939 70 K CA -0.388 55.890 56.287 -0.016 0.000 0.812 70 K CB 1.902 34.420 32.500 0.030 0.000 1.301 70 K HN 0.193 nan 8.250 nan 0.000 0.433 71 S N -0.185 115.570 115.700 0.092 0.000 2.634 71 S HA 0.795 5.264 4.470 -0.002 0.000 0.261 71 S C 0.589 175.343 174.600 0.256 0.000 1.271 71 S CA 0.140 58.427 58.200 0.145 0.000 0.985 71 S CB 0.929 64.171 63.200 0.070 0.000 0.968 71 S HN 0.890 nan 8.310 nan 0.000 0.568 72 G N -0.721 108.185 108.800 0.176 0.000 2.320 72 G HA2 0.405 4.364 3.960 -0.002 0.000 0.274 72 G HA3 0.405 4.364 3.960 -0.002 0.000 0.274 72 G C -0.975 173.705 174.900 -0.366 0.000 1.324 72 G CA -0.487 44.569 45.100 -0.074 0.000 0.957 72 G HN 1.127 nan 8.290 nan 0.000 0.481 73 A N -0.111 122.272 122.820 -0.727 0.000 2.981 73 A HA 0.620 4.939 4.320 -0.002 0.000 0.280 73 A C -0.644 176.390 177.584 -0.916 0.000 1.797 73 A CA 0.266 51.914 52.037 -0.648 0.000 1.456 73 A CB -1.277 17.436 19.000 -0.479 0.000 1.057 73 A HN 1.076 nan 8.150 nan 0.000 0.602 74 F N 0.692 120.614 119.950 -0.047 0.000 2.710 74 F HA 0.197 4.722 4.527 -0.002 0.000 0.345 74 F C 0.633 176.394 175.800 -0.066 0.000 1.362 74 F CA -0.729 57.240 58.000 -0.053 0.000 1.175 74 F CB 0.379 39.343 39.000 -0.060 0.000 1.561 74 F HN 0.201 nan 8.300 nan 0.000 0.593 75 T N 0.728 115.298 114.554 0.027 0.000 2.933 75 T HA 0.342 4.691 4.350 -0.002 0.000 0.306 75 T C 1.276 175.975 174.700 -0.001 0.000 1.045 75 T CA 1.546 63.644 62.100 -0.004 0.000 1.143 75 T CB 0.661 69.515 68.868 -0.023 0.000 1.003 75 T HN 0.991 nan 8.240 nan 0.000 0.540 76 G N 2.233 111.011 108.800 -0.038 0.000 2.225 76 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.254 76 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.254 76 G C 0.051 174.886 174.900 -0.110 0.000 0.988 76 G CA -0.163 44.899 45.100 -0.064 0.000 0.625 76 G HN 0.645 nan 8.290 nan 0.000 0.527 77 E N -0.140 120.003 120.200 -0.095 0.000 2.250 77 E HA 0.638 4.987 4.350 -0.002 0.000 0.269 77 E C -0.136 176.298 176.600 -0.277 0.000 1.018 77 E CA -0.506 55.800 56.400 -0.157 0.000 0.873 77 E CB 2.196 31.855 29.700 -0.069 0.000 1.134 77 E HN 0.252 nan 8.360 nan 0.000 0.403 78 V N 1.440 121.090 119.914 -0.441 0.000 2.540 78 V HA 0.289 4.408 4.120 -0.002 0.000 0.302 78 V C 0.264 176.196 176.094 -0.270 0.000 1.035 78 V CA -0.725 61.279 62.300 -0.492 0.000 0.873 78 V CB 1.712 32.890 31.823 -1.075 0.000 0.992 78 V HN 0.760 nan 8.190 nan 0.000 0.428 79 S N 4.357 119.959 115.700 -0.162 0.000 2.713 79 S HA 0.604 5.073 4.470 -0.002 0.000 0.283 79 S C 0.939 175.490 174.600 -0.080 0.000 1.161 79 S CA -0.741 57.393 58.200 -0.110 0.000 0.999 79 S CB 1.265 64.431 63.200 -0.057 0.000 1.039 79 S HN 0.477 nan 8.310 nan 0.000 0.548 80 L N 0.694 121.850 121.223 -0.112 0.000 2.012 80 L HA 0.024 4.363 4.340 -0.002 0.000 0.210 80 L C -0.707 176.214 176.870 0.085 0.000 1.073 80 L CA 1.153 55.916 54.840 -0.129 0.000 0.748 80 L CB -1.884 40.015 42.059 -0.266 0.000 0.891 80 L HN 0.501 nan 8.230 nan 0.000 0.431 81 P HA -0.213 nan 4.420 nan 0.000 0.215 81 P C 1.902 179.277 177.300 0.126 0.000 1.157 81 P CA 1.684 64.852 63.100 0.113 0.000 0.874 81 P CB -0.087 31.655 31.700 0.070 0.000 0.790 82 I N -1.409 119.209 120.570 0.079 0.000 2.194 82 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 82 I C 2.388 178.593 176.117 0.146 0.000 1.093 82 I CA 1.584 62.925 61.300 0.068 0.000 1.355 82 I CB -0.807 37.180 38.000 -0.021 0.000 1.046 82 I HN -0.074 nan 8.210 nan 0.000 0.413 83 L N 0.326 121.665 121.223 0.193 0.000 2.056 83 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 83 L C 2.648 179.759 176.870 0.401 0.000 1.078 83 L CA 1.292 56.332 54.840 0.334 0.000 0.749 83 L CB -0.595 41.696 42.059 0.387 0.000 0.901 83 L HN 0.182 nan 8.230 nan 0.000 0.433 84 K N 0.318 120.955 120.400 0.395 0.000 1.991 84 K HA -0.273 4.046 4.320 -0.002 0.000 0.212 84 K C 1.992 178.681 176.600 0.148 0.000 1.049 84 K CA 2.028 58.447 56.287 0.220 0.000 0.932 84 K CB -0.300 32.328 32.500 0.213 0.000 0.717 84 K HN 0.316 nan 8.250 nan 0.000 0.441 85 D N -0.121 120.377 120.400 0.162 0.000 2.158 85 D HA -0.226 4.413 4.640 -0.002 0.000 0.197 85 D C 1.519 177.918 176.300 0.164 0.000 0.995 85 D CA 1.013 55.096 54.000 0.137 0.000 0.846 85 D CB -0.073 40.809 40.800 0.137 0.000 0.941 85 D HN 0.221 nan 8.370 nan 0.000 0.456 86 F N 0.388 120.379 119.950 0.068 0.000 2.802 86 F HA 0.208 4.733 4.527 -0.003 0.000 0.300 86 F C 1.752 177.592 175.800 0.066 0.000 1.168 86 F CA 1.046 59.088 58.000 0.071 0.000 1.433 86 F CB -0.020 39.035 39.000 0.092 0.000 1.115 86 F HN 0.187 nan 8.300 nan 0.000 0.582 87 G N 0.567 109.404 108.800 0.061 0.000 2.148 87 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.254 87 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.254 87 G C 0.030 174.966 174.900 0.061 0.000 0.981 87 G CA 0.295 45.392 45.100 -0.005 0.000 0.670 87 G HN 0.231 nan 8.290 nan 0.000 0.528 88 V N 0.744 120.759 119.914 0.169 0.000 2.465 88 V HA 0.457 4.576 4.120 -0.002 0.000 0.279 88 V C 1.097 177.205 176.094 0.023 0.000 1.045 88 V CA 0.199 62.624 62.300 0.208 0.000 0.938 88 V CB 1.677 33.715 31.823 0.358 0.000 0.986 88 V HN 0.401 nan 8.190 nan 0.000 0.467 89 N N 2.195 120.899 118.700 0.007 0.000 2.143 89 N HA 0.127 4.865 4.740 -0.002 0.000 0.222 89 N C -0.787 174.685 175.510 -0.063 0.000 1.264 89 N CA -0.158 52.700 53.050 -0.320 0.000 0.897 89 N CB 0.617 38.991 38.487 -0.189 0.000 1.092 89 N HN 0.618 nan 8.380 nan 0.000 0.516 90 W N 1.229 122.595 121.300 0.109 0.000 2.666 90 W HA 0.615 5.274 4.660 -0.002 0.000 0.334 90 W C -0.386 176.277 176.519 0.241 0.000 1.051 90 W CA -0.439 57.006 57.345 0.167 0.000 1.224 90 W CB 1.167 30.669 29.460 0.070 0.000 1.405 90 W HN -0.177 nan 8.180 nan 0.000 0.513 91 I N 1.900 122.682 120.570 0.354 0.000 2.802 91 I HA 0.564 4.733 4.170 -0.002 0.000 0.298 91 I C -1.511 174.685 176.117 0.131 0.000 1.176 91 I CA -0.898 60.518 61.300 0.194 0.000 1.025 91 I CB 1.767 39.809 38.000 0.070 0.000 1.243 91 I HN 0.057 nan 8.210 nan 0.000 0.424 92 V N 7.594 127.553 119.914 0.075 0.000 2.370 92 V HA 0.509 4.628 4.120 -0.002 0.000 0.279 92 V C -0.244 175.868 176.094 0.029 0.000 1.029 92 V CA -0.378 61.959 62.300 0.063 0.000 0.870 92 V CB 1.225 33.074 31.823 0.044 0.000 0.984 92 V HN 0.484 nan 8.190 nan 0.000 0.451 93 L N 3.353 124.595 121.223 0.032 0.000 2.370 93 L HA 0.778 5.117 4.340 -0.002 0.000 0.266 93 L C 0.986 177.875 176.870 0.032 0.000 1.002 93 L CA -0.351 54.496 54.840 0.012 0.000 0.818 93 L CB 2.021 44.061 42.059 -0.031 0.000 1.325 93 L HN 0.817 nan 8.230 nan 0.000 0.418 94 G N 0.200 109.022 108.800 0.036 0.000 2.147 94 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 94 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 94 G C 0.259 175.186 174.900 0.045 0.000 1.005 94 G CA 0.098 45.214 45.100 0.027 0.000 0.713 94 G HN 0.797 nan 8.290 nan 0.000 0.515 95 H N 1.196 120.255 119.070 -0.018 0.000 2.871 95 H HA 0.260 4.815 4.556 -0.002 0.000 0.355 95 H C 2.036 177.337 175.328 -0.046 0.000 1.092 95 H CA 1.072 57.103 56.048 -0.027 0.000 1.420 95 H CB 0.934 30.689 29.762 -0.010 0.000 1.400 95 H HN 0.352 nan 8.280 nan 0.000 0.604 96 S N 3.114 118.527 115.700 -0.478 0.000 2.383 96 S HA -0.193 4.276 4.470 -0.002 0.000 0.229 96 S C 1.578 176.087 174.600 -0.152 0.000 1.030 96 S CA 1.482 59.502 58.200 -0.300 0.000 1.002 96 S CB -0.180 62.791 63.200 -0.383 0.000 0.829 96 S HN 0.765 nan 8.310 nan 0.000 0.467 97 E N 0.948 121.228 120.200 0.133 0.000 2.204 97 E HA -0.049 4.300 4.350 -0.002 0.000 0.195 97 E C 2.453 179.052 176.600 -0.002 0.000 0.990 97 E CA 0.767 57.170 56.400 0.006 0.000 0.821 97 E CB -0.052 29.833 29.700 0.308 0.000 0.750 97 E HN 0.517 nan 8.360 nan 0.000 0.477 98 R N 0.212 120.827 120.500 0.191 0.000 2.080 98 R HA 0.064 4.402 4.340 -0.002 0.000 0.222 98 R C 2.279 178.636 176.300 0.095 0.000 1.107 98 R CA 0.523 56.785 56.100 0.269 0.000 0.980 98 R CB -0.130 30.317 30.300 0.245 0.000 0.879 98 R HN 0.060 nan 8.270 nan 0.000 0.439 99 R N 0.526 121.027 120.500 0.001 0.000 2.133 99 R HA -0.163 4.175 4.340 -0.002 0.000 0.247 99 R C 2.195 178.426 176.300 -0.115 0.000 1.151 99 R CA 1.798 57.866 56.100 -0.053 0.000 0.971 99 R CB -0.293 29.960 30.300 -0.077 0.000 0.866 99 R HN 0.203 nan 8.270 nan 0.000 0.447 100 A N 0.024 122.694 122.820 -0.250 0.000 1.844 100 A HA -0.066 4.253 4.320 -0.002 0.000 0.212 100 A C 1.676 179.069 177.584 -0.319 0.000 1.221 100 A CA 0.735 52.556 52.037 -0.360 0.000 0.607 100 A CB -0.512 18.084 19.000 -0.673 0.000 0.878 100 A HN 0.255 nan 8.150 nan 0.000 0.451 101 Y N -2.065 118.050 120.300 -0.309 0.000 2.420 101 Y HA 0.042 4.591 4.550 -0.002 0.000 0.292 101 Y C 1.036 176.521 175.900 -0.691 0.000 1.119 101 Y CA 0.325 58.053 58.100 -0.620 0.000 1.229 101 Y CB -0.447 37.343 38.460 -1.117 0.000 1.026 101 Y HN 0.428 nan 8.280 nan 0.000 0.554 102 Y N -0.977 119.407 120.300 0.139 0.000 2.660 102 Y HA 0.502 5.050 4.550 -0.002 0.000 0.254 102 Y C 1.603 177.531 175.900 0.047 0.000 1.176 102 Y CA -0.771 57.385 58.100 0.093 0.000 1.195 102 Y CB 0.550 39.067 38.460 0.096 0.000 1.190 102 Y HN 0.130 nan 8.280 nan 0.000 0.535 103 G N 0.477 109.341 108.800 0.106 0.000 2.153 103 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.252 103 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.252 103 G C -0.007 174.922 174.900 0.049 0.000 0.994 103 G CA -0.084 45.056 45.100 0.066 0.000 0.698 103 G HN 0.454 nan 8.290 nan 0.000 0.521 104 E N 2.179 122.411 120.200 0.053 0.000 1.881 104 E HA 0.284 4.633 4.350 -0.002 0.000 0.264 104 E C 1.351 177.952 176.600 0.002 0.000 1.243 104 E CA 0.515 56.933 56.400 0.030 0.000 0.965 104 E CB 0.091 29.820 29.700 0.048 0.000 1.055 104 E HN 0.599 nan 8.360 nan 0.000 0.412 105 T N 0.134 114.686 114.554 -0.003 0.000 2.732 105 T HA 0.075 4.424 4.350 -0.002 0.000 0.287 105 T C 1.189 175.878 174.700 -0.019 0.000 0.993 105 T CA -0.685 61.408 62.100 -0.012 0.000 0.966 105 T CB 0.740 69.603 68.868 -0.008 0.000 1.047 105 T HN 0.141 nan 8.240 nan 0.000 0.527 106 N N 1.237 119.924 118.700 -0.022 0.000 2.166 106 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 106 N C 1.916 177.409 175.510 -0.027 0.000 1.019 106 N CA 1.328 54.361 53.050 -0.029 0.000 0.856 106 N CB -0.348 38.120 38.487 -0.032 0.000 0.993 106 N HN 0.745 nan 8.380 nan 0.000 0.426 107 E N 1.303 121.491 120.200 -0.021 0.000 2.031 107 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 107 E C 2.195 178.779 176.600 -0.026 0.000 0.994 107 E CA 0.725 57.113 56.400 -0.019 0.000 0.800 107 E CB -0.847 28.846 29.700 -0.012 0.000 0.752 107 E HN 0.377 nan 8.360 nan 0.000 0.447 108 I N 1.471 122.026 120.570 -0.025 0.000 2.264 108 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 108 I C 2.585 178.678 176.117 -0.040 0.000 1.111 108 I CA 0.946 62.227 61.300 -0.032 0.000 1.382 108 I CB -0.278 37.708 38.000 -0.023 0.000 1.060 108 I HN -0.078 nan 8.210 nan 0.000 0.418 109 V N 0.920 120.814 119.914 -0.035 0.000 2.295 109 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 109 V C 2.734 178.796 176.094 -0.054 0.000 1.049 109 V CA 1.997 64.273 62.300 -0.040 0.000 1.024 109 V CB -1.178 30.625 31.823 -0.034 0.000 0.648 109 V HN 0.504 nan 8.190 nan 0.000 0.447 110 A N 0.143 122.933 122.820 -0.050 0.000 1.865 110 A HA -0.294 4.025 4.320 -0.002 0.000 0.217 110 A C 2.011 179.558 177.584 -0.062 0.000 1.191 110 A CA 2.220 54.225 52.037 -0.054 0.000 0.623 110 A CB -0.806 18.172 19.000 -0.037 0.000 0.826 110 A HN 0.541 nan 8.150 nan 0.000 0.444 111 D N -0.373 119.994 120.400 -0.055 0.000 2.116 111 D HA -0.161 4.478 4.640 -0.002 0.000 0.193 111 D C 1.940 178.193 176.300 -0.079 0.000 0.998 111 D CA 1.654 55.618 54.000 -0.060 0.000 0.836 111 D CB -0.292 40.475 40.800 -0.055 0.000 0.951 111 D HN 0.507 nan 8.370 nan 0.000 0.449 112 K N 0.163 120.511 120.400 -0.086 0.000 2.097 112 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 112 K C 2.179 178.709 176.600 -0.117 0.000 1.050 112 K CA 0.398 56.621 56.287 -0.106 0.000 0.938 112 K CB 0.020 32.463 32.500 -0.095 0.000 0.718 112 K HN -0.027 nan 8.250 nan 0.000 0.442 113 V N 1.176 121.028 119.914 -0.105 0.000 2.244 113 V HA -0.252 3.867 4.120 -0.002 0.000 0.244 113 V C 2.309 178.329 176.094 -0.123 0.000 1.042 113 V CA 2.063 64.292 62.300 -0.118 0.000 1.006 113 V CB -0.655 31.095 31.823 -0.122 0.000 0.641 113 V HN 0.363 nan 8.190 nan 0.000 0.446 114 A N 0.045 122.799 122.820 -0.110 0.000 1.917 114 A HA -0.240 4.078 4.320 -0.002 0.000 0.219 114 A C 2.421 179.957 177.584 -0.081 0.000 1.182 114 A CA 2.542 54.520 52.037 -0.097 0.000 0.633 114 A CB -0.944 18.013 19.000 -0.072 0.000 0.819 114 A HN 0.624 nan 8.150 nan 0.000 0.448 115 A N -0.294 122.476 122.820 -0.084 0.000 1.883 115 A HA 0.103 4.422 4.320 -0.002 0.000 0.217 115 A C 2.544 180.079 177.584 -0.081 0.000 1.186 115 A CA 2.431 54.420 52.037 -0.080 0.000 0.624 115 A CB -1.113 17.827 19.000 -0.100 0.000 0.822 115 A HN 1.137 nan 8.150 nan 0.000 0.444 116 A N -0.545 122.199 122.820 -0.126 0.000 1.858 116 A HA -0.010 4.308 4.320 -0.002 0.000 0.216 116 A C 2.233 179.836 177.584 0.031 0.000 1.190 116 A CA 1.871 53.831 52.037 -0.128 0.000 0.617 116 A CB -1.148 17.723 19.000 -0.215 0.000 0.827 116 A HN 0.471 nan 8.150 nan 0.000 0.443 117 V N 0.176 120.067 119.914 -0.038 0.000 2.282 117 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 117 V C 3.057 179.145 176.094 -0.010 0.000 1.057 117 V CA 2.155 64.429 62.300 -0.044 0.000 1.032 117 V CB -1.507 30.246 31.823 -0.118 0.000 0.645 117 V HN 0.642 nan 8.190 nan 0.000 0.447 118 A N -0.833 121.979 122.820 -0.012 0.000 1.873 118 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 118 A C 2.389 179.994 177.584 0.035 0.000 1.193 118 A CA 2.365 54.403 52.037 0.002 0.000 0.629 118 A CB -0.837 18.158 19.000 -0.008 0.000 0.826 118 A HN 0.468 nan 8.150 nan 0.000 0.447 119 S N -1.793 113.958 115.700 0.086 0.000 2.720 119 S HA 0.318 4.786 4.470 -0.002 0.000 0.222 119 S C 1.326 176.019 174.600 0.155 0.000 0.958 119 S CA 1.222 59.513 58.200 0.152 0.000 0.943 119 S CB -0.605 62.748 63.200 0.254 0.000 0.779 119 S HN 1.724 nan 8.310 nan 0.000 0.526 120 G N 0.188 109.038 108.800 0.084 0.000 2.195 120 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.246 120 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.246 120 G C 0.069 174.895 174.900 -0.123 0.000 0.984 120 G CA -0.117 44.964 45.100 -0.032 0.000 0.633 120 G HN 0.457 nan 8.290 nan 0.000 0.525 121 F N 1.541 121.419 119.950 -0.120 0.000 2.506 121 F HA 0.551 5.077 4.527 -0.002 0.000 0.351 121 F C 1.337 176.942 175.800 -0.324 0.000 1.136 121 F CA -0.195 57.694 58.000 -0.185 0.000 1.298 121 F CB 0.497 39.417 39.000 -0.133 0.000 1.145 121 F HN -0.072 nan 8.300 nan 0.000 0.593 122 M N 3.568 122.881 119.600 -0.478 0.000 2.146 122 M HA 0.244 4.723 4.480 -0.002 0.000 0.352 122 M C -0.722 175.277 176.300 -0.501 0.000 1.343 122 M CA -0.298 54.525 55.300 -0.795 0.000 1.115 122 M CB 0.566 31.931 32.600 -2.057 0.000 1.657 122 M HN 0.163 nan 8.290 nan 0.000 0.471 123 V N 5.462 125.211 119.914 -0.274 0.000 2.513 123 V HA 0.507 4.625 4.120 -0.002 0.000 0.299 123 V C 0.132 176.211 176.094 -0.026 0.000 1.035 123 V CA -0.695 61.546 62.300 -0.099 0.000 0.889 123 V CB 1.839 33.608 31.823 -0.091 0.000 0.988 123 V HN 0.658 nan 8.190 nan 0.000 0.440 124 I N 4.106 124.723 120.570 0.079 0.000 2.307 124 I HA 0.571 4.740 4.170 -0.002 0.000 0.287 124 I C 0.548 176.705 176.117 0.066 0.000 1.054 124 I CA -0.208 61.163 61.300 0.118 0.000 1.218 124 I CB 1.119 39.238 38.000 0.198 0.000 1.398 124 I HN 0.718 nan 8.210 nan 0.000 0.475 125 A N 5.947 128.787 122.820 0.033 0.000 2.290 125 A HA 0.568 4.887 4.320 -0.002 0.000 0.310 125 A C -0.393 177.204 177.584 0.021 0.000 1.202 125 A CA -0.347 51.697 52.037 0.011 0.000 0.837 125 A CB 0.482 19.467 19.000 -0.026 0.000 1.139 125 A HN 0.763 nan 8.150 nan 0.000 0.509 126 C N 3.074 122.380 119.300 0.009 0.000 2.319 126 C HA 0.712 5.171 4.460 -0.002 0.000 0.335 126 C C 0.225 175.189 174.990 -0.044 0.000 1.274 126 C CA -0.353 58.653 59.018 -0.021 0.000 1.806 126 C CB -0.926 26.789 27.740 -0.043 0.000 2.329 126 C HN 0.775 nan 8.230 nan 0.000 0.524 127 I N 0.634 121.182 120.570 -0.037 0.000 3.145 127 I HA 1.070 5.239 4.170 -0.002 0.000 0.313 127 I C -0.072 176.025 176.117 -0.033 0.000 1.122 127 I CA -0.522 60.764 61.300 -0.022 0.000 0.987 127 I CB 1.938 39.945 38.000 0.011 0.000 1.236 127 I HN 0.938 nan 8.210 nan 0.000 0.453 128 G N 1.455 110.257 108.800 0.003 0.000 2.301 128 G HA2 0.391 4.350 3.960 -0.002 0.000 0.290 128 G HA3 0.391 4.350 3.960 -0.002 0.000 0.290 128 G C -1.832 173.075 174.900 0.012 0.000 1.669 128 G CA -0.687 44.387 45.100 -0.043 0.000 0.945 128 G HN 1.028 nan 8.290 nan 0.000 0.710 129 E N 0.602 120.886 120.200 0.141 0.000 2.248 129 E HA 0.695 5.044 4.350 -0.002 0.000 0.272 129 E C 0.449 177.163 176.600 0.190 0.000 1.008 129 E CA -0.078 56.414 56.400 0.154 0.000 0.856 129 E CB 1.410 31.211 29.700 0.168 0.000 1.120 129 E HN 0.838 nan 8.360 nan 0.000 0.397 130 T N 0.084 114.710 114.554 0.120 0.000 2.874 130 T HA 0.184 4.532 4.350 -0.002 0.000 0.281 130 T C 1.291 176.099 174.700 0.181 0.000 0.994 130 T CA -0.720 61.457 62.100 0.129 0.000 1.015 130 T CB 0.876 69.775 68.868 0.052 0.000 1.028 130 T HN 0.433 nan 8.240 nan 0.000 0.523 131 L N 0.853 122.202 121.223 0.211 0.000 2.081 131 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 131 L C 2.600 179.517 176.870 0.079 0.000 1.080 131 L CA 1.897 56.851 54.840 0.190 0.000 0.754 131 L CB -0.986 41.178 42.059 0.176 0.000 0.893 131 L HN 0.742 nan 8.230 nan 0.000 0.433 132 Q N -0.093 119.743 119.800 0.060 0.000 1.993 132 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 132 Q C 2.101 178.110 176.000 0.015 0.000 0.984 132 Q CA 2.260 58.081 55.803 0.030 0.000 0.837 132 Q CB -0.407 28.345 28.738 0.023 0.000 0.902 132 Q HN 0.611 nan 8.270 nan 0.000 0.423 133 E N 0.366 120.578 120.200 0.020 0.000 2.118 133 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 133 E C 2.038 178.629 176.600 -0.016 0.000 0.992 133 E CA 1.023 57.427 56.400 0.007 0.000 0.804 133 E CB -0.224 29.488 29.700 0.019 0.000 0.741 133 E HN 0.234 nan 8.360 nan 0.000 0.458 134 R N 1.129 121.613 120.500 -0.028 0.000 2.070 134 R HA -0.167 4.172 4.340 -0.002 0.000 0.233 134 R C 2.104 178.337 176.300 -0.113 0.000 1.137 134 R CA 1.325 57.353 56.100 -0.120 0.000 0.945 134 R CB 0.034 30.162 30.300 -0.287 0.000 0.845 134 R HN 0.026 nan 8.270 nan 0.000 0.430 135 E N 0.775 120.933 120.200 -0.071 0.000 2.097 135 E HA -0.145 4.203 4.350 -0.002 0.000 0.196 135 E C 1.712 178.287 176.600 -0.041 0.000 1.000 135 E CA 1.784 58.154 56.400 -0.051 0.000 0.804 135 E CB -0.215 29.475 29.700 -0.016 0.000 0.740 135 E HN 0.477 nan 8.360 nan 0.000 0.454 136 S N -0.741 114.941 115.700 -0.030 0.000 2.720 136 S HA 0.208 4.676 4.470 -0.002 0.000 0.222 136 S C 1.328 175.911 174.600 -0.028 0.000 0.958 136 S CA 0.527 58.713 58.200 -0.023 0.000 0.943 136 S CB -0.151 63.042 63.200 -0.013 0.000 0.779 136 S HN 0.302 nan 8.310 nan 0.000 0.526 137 G N 1.639 110.413 108.800 -0.043 0.000 2.221 137 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.265 137 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.265 137 G C 0.490 175.370 174.900 -0.034 0.000 1.041 137 G CA 0.263 45.337 45.100 -0.042 0.000 0.807 137 G HN 0.585 nan 8.290 nan 0.000 0.502 138 R N -0.779 119.701 120.500 -0.033 0.000 2.509 138 R HA 0.208 4.546 4.340 -0.002 0.000 0.300 138 R C 2.211 178.502 176.300 -0.014 0.000 0.985 138 R CA 0.521 56.610 56.100 -0.019 0.000 1.092 138 R CB 0.068 30.362 30.300 -0.010 0.000 1.237 138 R HN 0.298 nan 8.270 nan 0.000 0.546 139 T N 0.937 115.474 114.554 -0.028 0.000 2.685 139 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 139 T C 1.933 176.636 174.700 0.006 0.000 1.034 139 T CA 1.916 64.010 62.100 -0.010 0.000 1.149 139 T CB -0.045 68.795 68.868 -0.047 0.000 0.860 139 T HN 0.404 nan 8.240 nan 0.000 0.449 140 A N 0.626 123.441 122.820 -0.007 0.000 1.874 140 A HA 0.058 4.377 4.320 -0.002 0.000 0.214 140 A C 2.596 180.176 177.584 -0.007 0.000 1.189 140 A CA 0.982 53.017 52.037 -0.004 0.000 0.615 140 A CB -0.908 18.093 19.000 0.001 0.000 0.830 140 A HN 0.325 nan 8.150 nan 0.000 0.443 141 V N -0.093 119.819 119.914 -0.003 0.000 2.332 141 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 141 V C 2.586 178.669 176.094 -0.018 0.000 1.055 141 V CA 2.159 64.455 62.300 -0.005 0.000 1.038 141 V CB -0.778 31.045 31.823 -0.000 0.000 0.651 141 V HN 0.371 nan 8.190 nan 0.000 0.450 142 V N 0.231 120.140 119.914 -0.009 0.000 2.229 142 V HA -0.204 3.915 4.120 -0.002 0.000 0.243 142 V C 2.585 178.665 176.094 -0.024 0.000 1.042 142 V CA 2.102 64.397 62.300 -0.009 0.000 1.000 142 V CB -0.631 31.200 31.823 0.012 0.000 0.637 142 V HN 0.520 nan 8.190 nan 0.000 0.446 143 V N -0.100 119.813 119.914 -0.001 0.000 2.324 143 V HA -0.276 3.843 4.120 -0.002 0.000 0.250 143 V C 2.137 178.152 176.094 -0.131 0.000 1.060 143 V CA 2.428 64.718 62.300 -0.017 0.000 1.042 143 V CB -0.729 31.127 31.823 0.054 0.000 0.650 143 V HN 0.498 nan 8.190 nan 0.000 0.450 144 L N 0.108 121.232 121.223 -0.164 0.000 2.217 144 L HA -0.062 4.277 4.340 -0.002 0.000 0.211 144 L C 2.730 179.370 176.870 -0.384 0.000 1.107 144 L CA 1.767 56.391 54.840 -0.360 0.000 0.783 144 L CB -1.052 40.873 42.059 -0.223 0.000 0.919 144 L HN 0.379 nan 8.230 nan 0.000 0.442 145 T N -0.886 113.555 114.554 -0.189 0.000 2.904 145 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 145 T C 1.911 176.523 174.700 -0.147 0.000 1.059 145 T CA 1.016 63.036 62.100 -0.133 0.000 1.137 145 T CB -0.036 68.795 68.868 -0.061 0.000 0.879 145 T HN 0.365 nan 8.240 nan 0.000 0.467 146 Q N 0.154 119.869 119.800 -0.141 0.000 2.050 146 Q HA -0.023 4.316 4.340 -0.002 0.000 0.202 146 Q C 2.286 178.189 176.000 -0.162 0.000 0.980 146 Q CA 1.185 56.917 55.803 -0.119 0.000 0.840 146 Q CB -0.272 28.421 28.738 -0.075 0.000 0.898 146 Q HN 0.372 nan 8.270 nan 0.000 0.424 147 I N 0.512 120.920 120.570 -0.272 0.000 2.353 147 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 147 I C 1.979 177.812 176.117 -0.474 0.000 1.119 147 I CA 1.076 62.175 61.300 -0.335 0.000 1.417 147 I CB -0.317 37.457 38.000 -0.377 0.000 1.078 147 I HN 0.109 nan 8.210 nan 0.000 0.421 148 A N 0.441 122.868 122.820 -0.653 0.000 1.902 148 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 148 A C 2.500 180.054 177.584 -0.050 0.000 1.181 148 A CA 1.651 53.483 52.037 -0.343 0.000 0.623 148 A CB -1.263 17.672 19.000 -0.109 0.000 0.818 148 A HN 0.496 nan 8.150 nan 0.000 0.443 149 A N -0.105 122.670 122.820 -0.074 0.000 1.940 149 A HA -0.103 4.215 4.320 -0.002 0.000 0.219 149 A C 2.095 179.673 177.584 -0.011 0.000 1.176 149 A CA 1.579 53.602 52.037 -0.023 0.000 0.631 149 A CB -0.593 18.385 19.000 -0.036 0.000 0.814 149 A HN 0.509 nan 8.150 nan 0.000 0.446 150 I N -0.457 120.095 120.570 -0.030 0.000 2.252 150 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 150 I C 2.842 178.971 176.117 0.019 0.000 1.102 150 I CA 1.018 62.300 61.300 -0.031 0.000 1.385 150 I CB -0.206 37.759 38.000 -0.060 0.000 1.064 150 I HN 0.339 nan 8.210 nan 0.000 0.414 151 A N 1.416 124.324 122.820 0.147 0.000 2.066 151 A HA -0.171 4.147 4.320 -0.002 0.000 0.218 151 A C 2.147 179.902 177.584 0.284 0.000 1.157 151 A CA 1.195 53.454 52.037 0.370 0.000 0.670 151 A CB -0.512 18.909 19.000 0.701 0.000 0.804 151 A HN 0.532 nan 8.150 nan 0.000 0.453 152 K N -0.408 120.101 120.400 0.182 0.000 2.504 152 K HA 0.020 4.339 4.320 -0.002 0.000 0.195 152 K C 0.942 177.594 176.600 0.086 0.000 1.036 152 K CA 1.216 57.584 56.287 0.136 0.000 0.984 152 K CB -0.053 32.511 32.500 0.107 0.000 0.788 152 K HN 0.280 nan 8.250 nan 0.000 0.488 153 K N 0.828 121.262 120.400 0.058 0.000 2.438 153 K HA 0.304 4.623 4.320 -0.002 0.000 0.205 153 K C -0.681 175.915 176.600 -0.006 0.000 1.033 153 K CA -0.178 56.119 56.287 0.016 0.000 1.089 153 K CB 0.534 33.026 32.500 -0.013 0.000 0.857 153 K HN 0.049 nan 8.250 nan 0.000 0.522 154 L N 1.090 122.327 121.223 0.023 0.000 2.381 154 L HA 0.430 4.769 4.340 -0.002 0.000 0.268 154 L C -0.540 176.399 176.870 0.115 0.000 0.997 154 L CA -1.074 53.755 54.840 -0.018 0.000 0.818 154 L CB 2.077 43.996 42.059 -0.232 0.000 1.310 154 L HN -0.131 nan 8.230 nan 0.000 0.416 155 K N 0.912 121.363 120.400 0.086 0.000 2.098 155 K HA 0.263 4.582 4.320 -0.002 0.000 0.244 155 K C 0.672 177.429 176.600 0.262 0.000 1.014 155 K CA -0.672 55.700 56.287 0.142 0.000 0.917 155 K CB 1.375 33.925 32.500 0.083 0.000 1.072 155 K HN 0.378 nan 8.250 nan 0.000 0.477 156 K N 1.077 121.623 120.400 0.244 0.000 2.044 156 K HA -0.243 4.075 4.320 -0.002 0.000 0.210 156 K C 1.867 178.650 176.600 0.305 0.000 1.049 156 K CA 1.880 58.342 56.287 0.292 0.000 0.927 156 K CB -0.268 32.303 32.500 0.120 0.000 0.713 156 K HN 0.688 nan 8.250 nan 0.000 0.443 157 A N 1.539 124.458 122.820 0.165 0.000 1.986 157 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 157 A C 1.618 179.260 177.584 0.098 0.000 1.171 157 A CA 2.112 54.218 52.037 0.114 0.000 0.640 157 A CB -0.573 18.465 19.000 0.062 0.000 0.811 157 A HN 0.431 nan 8.150 nan 0.000 0.451 158 D N -1.039 119.397 120.400 0.060 0.000 2.123 158 D HA -0.192 4.447 4.640 -0.002 0.000 0.196 158 D C 1.563 177.778 176.300 -0.141 0.000 0.992 158 D CA 1.117 55.066 54.000 -0.086 0.000 0.833 158 D CB -0.482 40.208 40.800 -0.184 0.000 0.954 158 D HN 0.727 nan 8.370 nan 0.000 0.455 159 W N 1.782 123.088 121.300 0.009 0.000 2.274 159 W HA -0.274 4.385 4.660 -0.002 0.000 0.314 159 W C 2.555 179.076 176.519 0.002 0.000 1.254 159 W CA 1.582 58.935 57.345 0.014 0.000 1.265 159 W CB -0.679 28.797 29.460 0.026 0.000 1.141 159 W HN -0.029 nan 8.180 nan 0.000 0.505 160 A N -0.524 122.396 122.820 0.165 0.000 2.186 160 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 160 A C 1.853 179.438 177.584 0.002 0.000 1.159 160 A CA 1.342 53.430 52.037 0.086 0.000 0.680 160 A CB -0.385 18.654 19.000 0.065 0.000 0.787 160 A HN 0.120 nan 8.150 nan 0.000 0.467 161 K N -0.578 119.789 120.400 -0.056 0.000 2.358 161 K HA 0.268 4.587 4.320 -0.002 0.000 0.197 161 K C -0.498 176.003 176.600 -0.165 0.000 1.025 161 K CA 0.185 56.392 56.287 -0.133 0.000 1.104 161 K CB 0.547 32.965 32.500 -0.137 0.000 0.855 161 K HN 0.265 nan 8.250 nan 0.000 0.531 162 V N 1.546 121.399 119.914 -0.102 0.000 2.459 162 V HA 0.331 4.450 4.120 -0.002 0.000 0.295 162 V C -0.298 175.817 176.094 0.035 0.000 1.029 162 V CA -0.859 61.389 62.300 -0.087 0.000 0.874 162 V CB 2.224 33.916 31.823 -0.218 0.000 0.985 162 V HN -0.260 nan 8.190 nan 0.000 0.438 163 V N 5.740 125.677 119.914 0.038 0.000 2.540 163 V HA 0.525 4.643 4.120 -0.002 0.000 0.302 163 V C -0.458 175.695 176.094 0.098 0.000 1.035 163 V CA -0.610 61.754 62.300 0.107 0.000 0.873 163 V CB 2.020 33.939 31.823 0.159 0.000 0.992 163 V HN 0.578 nan 8.190 nan 0.000 0.428 164 I N 3.576 124.211 120.570 0.108 0.000 2.428 164 I HA 0.686 4.854 4.170 -0.002 0.000 0.296 164 I C 0.441 176.599 176.117 0.067 0.000 0.985 164 I CA -0.475 60.873 61.300 0.081 0.000 1.260 164 I CB 1.566 39.613 38.000 0.079 0.000 1.389 164 I HN 0.706 nan 8.210 nan 0.000 0.484 165 A N 6.359 129.214 122.820 0.059 0.000 2.304 165 A HA 0.447 4.766 4.320 -0.002 0.000 0.314 165 A C -1.164 176.455 177.584 0.057 0.000 1.187 165 A CA -0.527 51.550 52.037 0.066 0.000 0.810 165 A CB 0.539 19.577 19.000 0.064 0.000 1.183 165 A HN 0.584 nan 8.150 nan 0.000 0.487 166 Y N 2.239 122.511 120.300 -0.048 0.000 2.404 166 Y HA 0.418 4.967 4.550 -0.002 0.000 0.344 166 Y C 0.014 175.900 175.900 -0.023 0.000 0.995 166 Y CA -0.138 57.947 58.100 -0.025 0.000 1.201 166 Y CB 0.698 39.156 38.460 -0.002 0.000 1.151 166 Y HN 0.671 nan 8.280 nan 0.000 0.517 167 E N 8.958 128.793 120.200 -0.609 0.000 2.109 167 E HA 0.218 4.567 4.350 -0.002 0.000 0.278 167 E C -2.456 173.571 176.600 -0.954 0.000 0.954 167 E CA -2.294 53.700 56.400 -0.676 0.000 0.779 167 E CB 1.024 30.442 29.700 -0.470 0.000 1.093 167 E HN 0.476 nan 8.360 nan 0.000 0.401 168 P HA 0.010 nan 4.420 nan 0.000 0.244 168 P C 0.869 177.712 177.300 -0.762 0.000 1.769 168 P CA 0.055 62.673 63.100 -0.802 0.000 1.102 168 P CB 0.190 31.399 31.700 -0.818 0.000 1.937 169 V N 1.964 121.650 119.914 -0.380 0.000 2.392 169 V HA -0.208 3.910 4.120 -0.002 0.000 0.249 169 V C 2.328 178.340 176.094 -0.136 0.000 1.059 169 V CA 1.768 63.927 62.300 -0.234 0.000 1.051 169 V CB -1.462 30.278 31.823 -0.138 0.000 0.658 169 V HN 0.536 nan 8.190 nan 0.000 0.455 170 W N 1.244 122.517 121.300 -0.044 0.000 2.341 170 W HA -0.114 4.545 4.660 -0.002 0.000 0.283 170 W C 1.867 178.391 176.519 0.009 0.000 1.215 170 W CA 1.204 58.547 57.345 -0.005 0.000 1.211 170 W CB -0.891 28.585 29.460 0.026 0.000 1.131 170 W HN 0.332 nan 8.180 nan 0.000 0.552 171 A N 0.382 122.822 122.820 -0.633 0.000 2.348 171 A HA 0.317 4.636 4.320 -0.002 0.000 0.224 171 A C 0.541 177.947 177.584 -0.297 0.000 1.227 171 A CA -0.180 51.530 52.037 -0.545 0.000 0.885 171 A CB -0.433 17.993 19.000 -0.956 0.000 0.933 171 A HN 0.132 nan 8.150 nan 0.000 0.506 172 I N 0.283 120.698 120.570 -0.259 0.000 2.312 172 I HA 0.447 4.616 4.170 -0.002 0.000 0.291 172 I C 1.380 177.452 176.117 -0.075 0.000 1.031 172 I CA 0.772 61.976 61.300 -0.160 0.000 1.293 172 I CB 1.101 38.999 38.000 -0.171 0.000 1.403 172 I HN 0.335 nan 8.210 nan 0.000 0.484 173 G N 3.679 112.455 108.800 -0.041 0.000 2.187 173 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.261 173 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.261 173 G C 0.824 175.728 174.900 0.008 0.000 1.000 173 G CA 0.872 45.968 45.100 -0.006 0.000 0.718 173 G HN 0.709 nan 8.290 nan 0.000 0.519 174 T N -3.815 110.744 114.554 0.009 0.000 3.023 174 T HA 0.479 4.827 4.350 -0.002 0.000 0.253 174 T C 2.271 176.999 174.700 0.046 0.000 1.038 174 T CA 1.563 63.686 62.100 0.038 0.000 0.962 174 T CB 0.685 69.594 68.868 0.069 0.000 1.018 174 T HN 2.081 nan 8.240 nan 0.000 0.521 175 G N 1.651 110.472 108.800 0.034 0.000 2.234 175 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.235 175 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.235 175 G C 0.139 175.073 174.900 0.057 0.000 0.997 175 G CA -0.099 45.025 45.100 0.041 0.000 0.623 175 G HN 0.599 nan 8.290 nan 0.000 0.514 176 K N 0.453 120.903 120.400 0.084 0.000 2.180 176 K HA 0.646 4.965 4.320 -0.002 0.000 0.251 176 K C 0.302 176.958 176.600 0.095 0.000 1.014 176 K CA -0.368 56.001 56.287 0.137 0.000 0.913 176 K CB 1.325 33.988 32.500 0.272 0.000 1.008 176 K HN 0.378 nan 8.250 nan 0.000 0.490 177 V N 0.745 120.746 119.914 0.146 0.000 2.487 177 V HA 0.446 4.564 4.120 -0.002 0.000 0.298 177 V C -0.188 176.010 176.094 0.174 0.000 1.028 177 V CA -1.274 61.088 62.300 0.104 0.000 0.860 177 V CB 1.488 33.367 31.823 0.094 0.000 0.991 177 V HN 0.803 nan 8.190 nan 0.000 0.427 178 A N 3.446 126.310 122.820 0.073 0.000 2.301 178 A HA 0.745 5.064 4.320 -0.002 0.000 0.298 178 A C 0.541 178.222 177.584 0.163 0.000 1.185 178 A CA -0.165 51.993 52.037 0.201 0.000 0.830 178 A CB 0.615 19.645 19.000 0.050 0.000 1.112 178 A HN 0.990 nan 8.150 nan 0.000 0.508 179 T N 0.357 115.022 114.554 0.184 0.000 2.902 179 T HA 0.523 4.872 4.350 -0.002 0.000 0.280 179 T C -1.931 172.787 174.700 0.030 0.000 0.992 179 T CA -1.660 60.491 62.100 0.086 0.000 1.015 179 T CB 1.006 69.922 68.868 0.080 0.000 1.044 179 T HN 0.281 nan 8.240 nan 0.000 0.520 180 P HA -0.122 nan 4.420 nan 0.000 0.215 180 P C 1.458 178.714 177.300 -0.072 0.000 1.153 180 P CA 1.163 64.205 63.100 -0.097 0.000 0.853 180 P CB -0.028 31.622 31.700 -0.083 0.000 0.788 181 Q N -0.178 119.609 119.800 -0.023 0.000 2.061 181 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 181 Q C 2.338 178.344 176.000 0.011 0.000 0.984 181 Q CA 1.693 57.489 55.803 -0.013 0.000 0.846 181 Q CB -1.128 27.612 28.738 0.003 0.000 0.902 181 Q HN 0.427 nan 8.270 nan 0.000 0.421 182 Q N -0.399 119.443 119.800 0.070 0.000 2.083 182 Q HA -0.033 4.305 4.340 -0.002 0.000 0.198 182 Q C 2.133 178.247 176.000 0.191 0.000 0.969 182 Q CA 1.104 56.995 55.803 0.146 0.000 0.838 182 Q CB -0.243 28.668 28.738 0.289 0.000 0.900 182 Q HN 0.448 nan 8.270 nan 0.000 0.436 183 A N 1.148 124.065 122.820 0.162 0.000 1.865 183 A HA -0.327 3.992 4.320 -0.002 0.000 0.217 183 A C 2.065 179.626 177.584 -0.039 0.000 1.191 183 A CA 1.966 54.079 52.037 0.127 0.000 0.623 183 A CB -0.839 17.999 19.000 -0.270 0.000 0.826 183 A HN 0.375 nan 8.150 nan 0.000 0.444 184 Q N 0.304 120.025 119.800 -0.131 0.000 2.077 184 Q HA -0.249 4.090 4.340 -0.002 0.000 0.206 184 Q C 1.762 177.743 176.000 -0.031 0.000 0.989 184 Q CA 2.623 58.349 55.803 -0.129 0.000 0.853 184 Q CB -0.572 28.091 28.738 -0.125 0.000 0.907 184 Q HN 0.753 nan 8.270 nan 0.000 0.418 185 E N 0.096 120.284 120.200 -0.019 0.000 2.049 185 E HA -0.246 4.103 4.350 -0.002 0.000 0.198 185 E C 2.036 178.612 176.600 -0.040 0.000 1.007 185 E CA 1.173 57.561 56.400 -0.019 0.000 0.809 185 E CB -0.418 29.272 29.700 -0.017 0.000 0.749 185 E HN 0.559 nan 8.360 nan 0.000 0.450 186 A N 1.525 124.289 122.820 -0.092 0.000 1.908 186 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 186 A C 1.893 179.359 177.584 -0.196 0.000 1.181 186 A CA 1.618 53.472 52.037 -0.305 0.000 0.627 186 A CB -0.947 17.516 19.000 -0.895 0.000 0.818 186 A HN 0.343 nan 8.150 nan 0.000 0.445 187 H N -0.934 118.005 119.070 -0.218 0.000 2.353 187 H HA -0.076 4.479 4.556 -0.002 0.000 0.300 187 H C 2.556 177.852 175.328 -0.053 0.000 1.090 187 H CA 1.033 57.025 56.048 -0.094 0.000 1.327 187 H CB -0.028 29.717 29.762 -0.029 0.000 1.383 187 H HN 0.578 nan 8.280 nan 0.000 0.508 188 A N 1.149 124.013 122.820 0.074 0.000 1.930 188 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 188 A C 2.410 180.008 177.584 0.023 0.000 1.175 188 A CA 0.979 53.036 52.037 0.034 0.000 0.627 188 A CB -0.652 18.354 19.000 0.010 0.000 0.815 188 A HN 0.273 nan 8.150 nan 0.000 0.443 189 L N -0.004 121.223 121.223 0.008 0.000 1.970 189 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 189 L C 2.291 179.191 176.870 0.050 0.000 1.071 189 L CA 2.070 56.919 54.840 0.015 0.000 0.751 189 L CB -0.462 41.584 42.059 -0.022 0.000 0.889 189 L HN 0.427 nan 8.230 nan 0.000 0.432 190 I N -0.712 119.868 120.570 0.016 0.000 2.151 190 I HA -0.359 3.810 4.170 -0.002 0.000 0.243 190 I C 2.755 178.935 176.117 0.106 0.000 1.080 190 I CA 1.729 63.058 61.300 0.048 0.000 1.339 190 I CB -0.400 37.586 38.000 -0.022 0.000 1.039 190 I HN 0.265 nan 8.210 nan 0.000 0.409 191 R N 0.394 120.928 120.500 0.057 0.000 2.105 191 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 191 R C 2.435 178.756 176.300 0.034 0.000 1.135 191 R CA 1.818 57.944 56.100 0.044 0.000 0.967 191 R CB -0.113 30.204 30.300 0.027 0.000 0.861 191 R HN 0.313 nan 8.270 nan 0.000 0.442 192 S N -0.303 115.425 115.700 0.047 0.000 2.370 192 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 192 S C 1.215 175.829 174.600 0.024 0.000 1.033 192 S CA 1.395 59.610 58.200 0.025 0.000 1.011 192 S CB -0.417 62.803 63.200 0.034 0.000 0.852 192 S HN 0.550 nan 8.310 nan 0.000 0.457 193 W N 2.270 123.535 121.300 -0.058 0.000 2.379 193 W HA -0.135 4.524 4.660 -0.002 0.000 0.307 193 W C 2.038 178.496 176.519 -0.101 0.000 1.200 193 W CA 1.068 58.378 57.345 -0.060 0.000 1.297 193 W CB -0.561 28.878 29.460 -0.035 0.000 1.140 193 W HN -0.011 nan 8.180 nan 0.000 0.507 194 V N 0.225 120.232 119.914 0.155 0.000 2.287 194 V HA -0.361 3.758 4.120 -0.002 0.000 0.248 194 V C 2.456 178.385 176.094 -0.275 0.000 1.053 194 V CA 2.286 64.523 62.300 -0.106 0.000 1.027 194 V CB -1.591 30.167 31.823 -0.108 0.000 0.646 194 V HN 0.371 nan 8.190 nan 0.000 0.447 195 S N -0.867 114.727 115.700 -0.177 0.000 2.399 195 S HA -0.201 4.268 4.470 -0.002 0.000 0.231 195 S C 2.213 176.690 174.600 -0.205 0.000 1.022 195 S CA 2.076 60.175 58.200 -0.168 0.000 0.983 195 S CB -0.273 62.866 63.200 -0.103 0.000 0.803 195 S HN 0.617 nan 8.310 nan 0.000 0.480 196 S N -0.158 115.390 115.700 -0.253 0.000 2.404 196 S HA 0.135 4.604 4.470 -0.002 0.000 0.223 196 S C 1.911 176.278 174.600 -0.388 0.000 1.040 196 S CA 0.319 58.351 58.200 -0.279 0.000 0.957 196 S CB -0.255 62.804 63.200 -0.235 0.000 0.826 196 S HN 0.349 nan 8.310 nan 0.000 0.491 197 K N 1.375 121.399 120.400 -0.627 0.000 2.020 197 K HA 0.167 4.486 4.320 -0.002 0.000 0.206 197 K C 2.109 178.432 176.600 -0.461 0.000 1.038 197 K CA 0.985 56.845 56.287 -0.712 0.000 0.947 197 K CB -0.674 30.977 32.500 -1.415 0.000 0.744 197 K HN 0.371 nan 8.250 nan 0.000 0.442 198 I N -0.540 119.747 120.570 -0.472 0.000 2.315 198 I HA 0.111 4.280 4.170 -0.002 0.000 0.233 198 I C 1.288 177.238 176.117 -0.279 0.000 1.067 198 I CA 0.921 61.998 61.300 -0.371 0.000 1.376 198 I CB -1.308 36.334 38.000 -0.596 0.000 1.143 198 I HN 0.169 nan 8.210 nan 0.000 0.421 199 G N -1.336 107.292 108.800 -0.287 0.000 2.387 199 G HA2 0.466 4.424 3.960 -0.002 0.000 0.294 199 G HA3 0.466 4.424 3.960 -0.002 0.000 0.294 199 G C 0.205 175.005 174.900 -0.167 0.000 1.509 199 G CA -0.029 44.955 45.100 -0.193 0.000 0.806 199 G HN 0.290 nan 8.290 nan 0.000 0.546 200 A N 0.147 122.895 122.820 -0.119 0.000 1.908 200 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 200 A C 2.073 179.613 177.584 -0.073 0.000 1.181 200 A CA 2.743 54.726 52.037 -0.090 0.000 0.627 200 A CB -0.660 18.299 19.000 -0.068 0.000 0.818 200 A HN 0.878 nan 8.150 nan 0.000 0.445 201 D N 0.099 120.460 120.400 -0.066 0.000 2.084 201 D HA -0.138 4.500 4.640 -0.002 0.000 0.194 201 D C 1.746 178.021 176.300 -0.041 0.000 0.990 201 D CA 1.478 55.453 54.000 -0.042 0.000 0.826 201 D CB -1.298 39.484 40.800 -0.029 0.000 0.971 201 D HN 0.176 nan 8.370 nan 0.000 0.453 202 V N 1.360 121.231 119.914 -0.072 0.000 2.252 202 V HA -0.307 3.811 4.120 -0.002 0.000 0.249 202 V C 2.774 178.826 176.094 -0.070 0.000 1.056 202 V CA 2.351 64.604 62.300 -0.078 0.000 1.022 202 V CB -1.125 30.565 31.823 -0.221 0.000 0.641 202 V HN 0.428 nan 8.190 nan 0.000 0.445 203 A N 0.185 122.939 122.820 -0.110 0.000 1.892 203 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 203 A C 2.400 179.970 177.584 -0.023 0.000 1.188 203 A CA 2.317 54.307 52.037 -0.077 0.000 0.631 203 A CB -1.352 17.594 19.000 -0.090 0.000 0.822 203 A HN 0.598 nan 8.150 nan 0.000 0.447 204 G N -1.294 107.495 108.800 -0.020 0.000 2.443 204 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.219 204 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.219 204 G C 1.387 176.299 174.900 0.020 0.000 1.131 204 G CA 0.921 46.020 45.100 -0.001 0.000 0.775 204 G HN 0.663 nan 8.290 nan 0.000 0.547 205 E N -0.969 119.247 120.200 0.027 0.000 2.400 205 E HA 0.156 4.505 4.350 -0.002 0.000 0.195 205 E C 0.363 177.007 176.600 0.074 0.000 1.012 205 E CA -0.595 55.835 56.400 0.050 0.000 0.875 205 E CB 0.219 29.952 29.700 0.055 0.000 0.859 205 E HN 0.287 nan 8.360 nan 0.000 0.498 206 L N 1.819 123.086 121.223 0.074 0.000 2.410 206 L HA 0.109 4.448 4.340 -0.002 0.000 0.273 206 L C -0.362 176.571 176.870 0.105 0.000 1.152 206 L CA 0.190 55.097 54.840 0.112 0.000 0.855 206 L CB 0.505 42.633 42.059 0.114 0.000 1.129 206 L HN -0.225 nan 8.230 nan 0.000 0.463 207 R N 5.616 126.190 120.500 0.124 0.000 2.221 207 R HA 0.520 4.859 4.340 -0.002 0.000 0.327 207 R C -0.875 175.491 176.300 0.111 0.000 1.033 207 R CA 0.018 56.188 56.100 0.118 0.000 0.887 207 R CB 0.671 31.051 30.300 0.132 0.000 1.057 207 R HN 0.607 nan 8.270 nan 0.000 0.455 208 I N 5.349 125.979 120.570 0.100 0.000 2.390 208 I HA 0.229 4.398 4.170 -0.002 0.000 0.283 208 I C -0.370 175.832 176.117 0.143 0.000 1.016 208 I CA -0.457 60.873 61.300 0.050 0.000 1.151 208 I CB 0.839 38.807 38.000 -0.052 0.000 1.293 208 I HN 0.338 nan 8.210 nan 0.000 0.458 209 L N 5.517 126.824 121.223 0.142 0.000 2.395 209 L HA 0.291 4.629 4.340 -0.002 0.000 0.269 209 L C -0.444 176.658 176.870 0.387 0.000 1.133 209 L CA -0.689 54.271 54.840 0.200 0.000 0.812 209 L CB 0.597 42.746 42.059 0.151 0.000 1.125 209 L HN 0.448 nan 8.230 nan 0.000 0.452 210 Y N 0.703 121.176 120.300 0.288 0.000 2.365 210 Y HA 0.410 4.958 4.550 -0.002 0.000 0.340 210 Y C 0.746 176.848 175.900 0.336 0.000 1.016 210 Y CA -0.761 57.589 58.100 0.416 0.000 1.196 210 Y CB 1.486 40.150 38.460 0.339 0.000 1.167 210 Y HN 0.567 nan 8.280 nan 0.000 0.509 211 G N 4.114 112.709 108.800 -0.342 0.000 3.936 211 G HA2 0.379 4.337 3.960 -0.002 0.000 0.296 211 G HA3 0.379 4.337 3.960 -0.002 0.000 0.296 211 G C 0.346 174.935 174.900 -0.519 0.000 1.121 211 G CA 0.133 45.060 45.100 -0.288 0.000 0.899 211 G HN 1.002 nan 8.290 nan 0.000 0.542 212 G N -0.094 108.068 108.800 -1.063 0.000 2.641 212 G HA2 0.409 4.368 3.960 -0.002 0.000 0.239 212 G HA3 0.409 4.368 3.960 -0.002 0.000 0.239 212 G C -0.051 174.726 174.900 -0.205 0.000 1.402 212 G CA -0.329 44.351 45.100 -0.699 0.000 1.046 212 G HN 0.133 nan 8.290 nan 0.000 0.565 213 S N -0.330 115.362 115.700 -0.014 0.000 2.457 213 S HA 0.305 4.774 4.470 -0.002 0.000 0.294 213 S C -0.238 174.448 174.600 0.145 0.000 1.201 213 S CA -0.178 58.058 58.200 0.061 0.000 1.112 213 S CB 0.153 63.375 63.200 0.037 0.000 1.018 213 S HN 0.746 nan 8.310 nan 0.000 0.511 214 V N 6.123 126.082 119.914 0.075 0.000 2.531 214 V HA 0.727 4.845 4.120 -0.002 0.000 0.301 214 V C -0.825 175.238 176.094 -0.051 0.000 1.034 214 V CA -0.801 61.491 62.300 -0.014 0.000 0.865 214 V CB 1.689 33.428 31.823 -0.139 0.000 0.995 214 V HN 0.907 nan 8.190 nan 0.000 0.424 215 N N 4.525 123.181 118.700 -0.074 0.000 2.545 215 N HA 0.606 5.345 4.740 -0.002 0.000 0.289 215 N C 0.921 176.377 175.510 -0.090 0.000 1.279 215 N CA -0.167 52.854 53.050 -0.048 0.000 0.824 215 N CB 1.452 39.930 38.487 -0.014 0.000 1.395 215 N HN 0.532 nan 8.380 nan 0.000 0.526 216 G N -0.667 108.099 108.800 -0.057 0.000 2.470 216 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 216 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 216 G C 0.838 175.700 174.900 -0.063 0.000 1.121 216 G CA 0.737 45.795 45.100 -0.070 0.000 0.766 216 G HN 0.537 nan 8.290 nan 0.000 0.553 217 K N 0.666 121.038 120.400 -0.046 0.000 2.323 217 K HA 0.053 4.372 4.320 -0.002 0.000 0.197 217 K C 1.872 178.452 176.600 -0.034 0.000 1.043 217 K CA 0.810 57.078 56.287 -0.032 0.000 0.997 217 K CB 0.156 32.646 32.500 -0.017 0.000 0.807 217 K HN 0.458 nan 8.250 nan 0.000 0.497 218 N N -0.425 118.246 118.700 -0.049 0.000 2.197 218 N HA 0.126 4.865 4.740 -0.002 0.000 0.201 218 N C 1.273 176.748 175.510 -0.059 0.000 1.148 218 N CA 0.551 53.576 53.050 -0.041 0.000 0.883 218 N CB 0.227 38.697 38.487 -0.028 0.000 1.012 218 N HN -0.002 nan 8.380 nan 0.000 0.507 219 A N 1.887 124.628 122.820 -0.131 0.000 1.902 219 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 219 A C 2.251 179.865 177.584 0.050 0.000 1.181 219 A CA 1.060 52.949 52.037 -0.248 0.000 0.623 219 A CB -0.461 18.291 19.000 -0.413 0.000 0.818 219 A HN 0.360 nan 8.150 nan 0.000 0.443 220 R N -0.466 120.062 120.500 0.047 0.000 2.092 220 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 220 R C 2.399 178.777 176.300 0.129 0.000 1.119 220 R CA 1.730 57.903 56.100 0.123 0.000 0.970 220 R CB -0.907 29.427 30.300 0.056 0.000 0.864 220 R HN 0.682 nan 8.270 nan 0.000 0.440 221 T N -0.303 114.289 114.554 0.064 0.000 2.951 221 T HA -0.008 4.341 4.350 -0.002 0.000 0.268 221 T C 1.905 176.622 174.700 0.029 0.000 1.073 221 T CA 0.753 62.873 62.100 0.033 0.000 1.134 221 T CB -0.107 68.764 68.868 0.005 0.000 0.884 221 T HN 0.122 nan 8.240 nan 0.000 0.479 222 L N -1.042 120.227 121.223 0.077 0.000 2.072 222 L HA 0.088 4.427 4.340 -0.002 0.000 0.205 222 L C 2.560 179.497 176.870 0.113 0.000 1.079 222 L CA 1.331 56.218 54.840 0.079 0.000 0.752 222 L CB -0.605 41.577 42.059 0.205 0.000 0.906 222 L HN 0.224 nan 8.230 nan 0.000 0.436 223 Y N 0.857 121.274 120.300 0.196 0.000 2.403 223 Y HA -0.283 4.266 4.550 -0.002 0.000 0.291 223 Y C 2.663 178.566 175.900 0.006 0.000 1.143 223 Y CA 1.602 59.763 58.100 0.101 0.000 1.257 223 Y CB -0.175 38.392 38.460 0.178 0.000 0.984 223 Y HN 0.283 nan 8.280 nan 0.000 0.550 224 Q N -0.001 119.751 119.800 -0.079 0.000 2.435 224 Q HA -0.073 4.266 4.340 -0.002 0.000 0.207 224 Q C 0.020 175.926 176.000 -0.157 0.000 0.956 224 Q CA 0.246 55.993 55.803 -0.094 0.000 0.917 224 Q CB 0.084 28.816 28.738 -0.010 0.000 0.997 224 Q HN 0.349 nan 8.270 nan 0.000 0.497 225 Q N 0.856 120.537 119.800 -0.199 0.000 2.327 225 Q HA 0.050 4.388 4.340 -0.002 0.000 0.254 225 Q C 0.413 176.278 176.000 -0.225 0.000 0.952 225 Q CA -0.022 55.668 55.803 -0.188 0.000 0.884 225 Q CB 1.173 29.797 28.738 -0.191 0.000 1.224 225 Q HN 0.299 nan 8.270 nan 0.000 0.422 226 R N 2.075 122.482 120.500 -0.154 0.000 2.091 226 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 226 R C -0.028 176.202 176.300 -0.117 0.000 1.136 226 R CA 1.700 57.725 56.100 -0.125 0.000 0.959 226 R CB 0.340 30.594 30.300 -0.076 0.000 0.856 226 R HN 0.621 nan 8.270 nan 0.000 0.437 227 D N 0.544 120.888 120.400 -0.093 0.000 2.427 227 D HA 0.079 4.718 4.640 -0.002 0.000 0.224 227 D C -0.529 175.794 176.300 0.037 0.000 1.157 227 D CA 0.018 54.012 54.000 -0.009 0.000 0.828 227 D CB 0.938 41.779 40.800 0.068 0.000 0.974 227 D HN -0.000 nan 8.370 nan 0.000 0.498 228 V N 1.578 121.394 119.914 -0.163 0.000 2.364 228 V HA 0.128 4.247 4.120 -0.002 0.000 0.272 228 V C 0.682 176.648 176.094 -0.213 0.000 1.036 228 V CA -0.435 61.745 62.300 -0.200 0.000 0.880 228 V CB 0.897 32.511 31.823 -0.349 0.000 0.991 228 V HN 0.016 nan 8.190 nan 0.000 0.460 229 N N 3.833 122.533 118.700 -0.000 0.000 2.279 229 N HA 0.496 5.235 4.740 -0.002 0.000 0.226 229 N C 0.635 176.207 175.510 0.102 0.000 1.126 229 N CA 0.372 53.478 53.050 0.092 0.000 0.846 229 N CB 0.749 39.297 38.487 0.102 0.000 1.050 229 N HN 0.978 nan 8.380 nan 0.000 0.502 230 G N 0.205 108.949 108.800 -0.093 0.000 2.318 230 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.367 230 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.367 230 G C -1.664 172.709 174.900 -0.878 0.000 1.260 230 G CA -1.033 43.803 45.100 -0.441 0.000 1.055 230 G HN 0.075 nan 8.290 nan 0.000 0.484 231 F N -0.973 119.099 119.950 0.203 0.000 2.619 231 F HA 0.701 5.227 4.527 -0.002 0.000 0.308 231 F C -0.208 175.691 175.800 0.166 0.000 1.097 231 F CA -0.770 57.355 58.000 0.208 0.000 0.953 231 F CB 2.177 41.289 39.000 0.186 0.000 1.287 231 F HN 0.555 nan 8.300 nan 0.000 0.446 232 L N 3.551 124.968 121.223 0.323 0.000 2.276 232 L HA 0.819 5.158 4.340 -0.002 0.000 0.286 232 L C -1.390 175.615 176.870 0.225 0.000 1.024 232 L CA -0.401 54.576 54.840 0.228 0.000 0.826 232 L CB 0.981 43.134 42.059 0.156 0.000 1.211 232 L HN 0.401 nan 8.230 nan 0.000 0.422 233 V N 5.548 125.611 119.914 0.247 0.000 2.459 233 V HA 0.677 4.796 4.120 -0.002 0.000 0.295 233 V C 0.786 176.979 176.094 0.166 0.000 1.029 233 V CA 0.086 62.526 62.300 0.234 0.000 0.874 233 V CB 0.919 32.962 31.823 0.367 0.000 0.985 233 V HN 0.872 nan 8.190 nan 0.000 0.438 234 G N 2.830 111.714 108.800 0.140 0.000 2.568 234 G HA2 0.288 4.247 3.960 -0.002 0.000 0.212 234 G HA3 0.288 4.247 3.960 -0.002 0.000 0.212 234 G C 1.372 176.349 174.900 0.128 0.000 1.821 234 G CA 0.648 45.820 45.100 0.120 0.000 0.904 234 G HN 0.928 nan 8.290 nan 0.000 0.566 235 G N 1.138 109.996 108.800 0.098 0.000 2.672 235 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.218 235 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.218 235 G C 2.042 177.006 174.900 0.107 0.000 1.238 235 G CA 2.350 47.500 45.100 0.082 0.000 0.791 235 G HN 0.938 nan 8.290 nan 0.000 0.606 236 A N 0.721 123.619 122.820 0.130 0.000 2.125 236 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 236 A C 2.654 180.410 177.584 0.287 0.000 1.156 236 A CA 2.365 54.505 52.037 0.173 0.000 0.671 236 A CB -0.615 18.474 19.000 0.148 0.000 0.794 236 A HN 0.909 nan 8.150 nan 0.000 0.459 237 S N -0.611 115.263 115.700 0.289 0.000 2.399 237 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 237 S C 1.387 176.164 174.600 0.295 0.000 1.022 237 S CA 1.182 59.528 58.200 0.243 0.000 0.983 237 S CB -0.312 62.954 63.200 0.110 0.000 0.803 237 S HN 0.243 nan 8.310 nan 0.000 0.480 238 L N 1.124 122.426 121.223 0.133 0.000 2.627 238 L HA 0.433 4.771 4.340 -0.002 0.000 0.233 238 L C 0.385 177.223 176.870 -0.054 0.000 1.144 238 L CA 0.868 55.641 54.840 -0.113 0.000 0.892 238 L CB -1.285 40.679 42.059 -0.157 0.000 1.039 238 L HN 0.384 nan 8.230 nan 0.000 0.442 239 K N -0.587 119.875 120.400 0.103 0.000 2.328 239 K HA 0.371 4.690 4.320 -0.002 0.000 0.246 239 K C -1.669 175.059 176.600 0.213 0.000 0.955 239 K CA -1.786 54.564 56.287 0.105 0.000 0.817 239 K CB 1.520 34.078 32.500 0.096 0.000 1.208 239 K HN -0.385 nan 8.250 nan 0.000 0.432 240 P HA -0.204 nan 4.420 nan 0.000 0.223 240 P C 0.751 178.179 177.300 0.213 0.000 1.144 240 P CA 1.170 64.391 63.100 0.201 0.000 0.783 240 P CB 0.275 32.040 31.700 0.109 0.000 0.771 241 E N -1.101 119.200 120.200 0.170 0.000 2.204 241 E HA -0.201 4.147 4.350 -0.002 0.000 0.195 241 E C 1.610 178.285 176.600 0.126 0.000 0.990 241 E CA 0.415 56.886 56.400 0.117 0.000 0.821 241 E CB -0.608 29.148 29.700 0.093 0.000 0.750 241 E HN 0.111 nan 8.360 nan 0.000 0.477 242 F N 0.400 120.415 119.950 0.108 0.000 2.236 242 F HA -0.232 4.294 4.527 -0.002 0.000 0.302 242 F C 1.740 177.536 175.800 -0.008 0.000 1.073 242 F CA 1.056 59.102 58.000 0.076 0.000 1.336 242 F CB -0.041 39.077 39.000 0.195 0.000 1.040 242 F HN -0.086 nan 8.300 nan 0.000 0.507 243 V N 0.259 120.183 119.914 0.017 0.000 2.407 243 V HA -0.291 3.827 4.120 -0.002 0.000 0.248 243 V C 1.954 177.967 176.094 -0.135 0.000 1.055 243 V CA 2.206 64.465 62.300 -0.068 0.000 1.049 243 V CB -0.650 31.211 31.823 0.064 0.000 0.662 243 V HN 0.295 nan 8.190 nan 0.000 0.455 244 D N -0.128 120.211 120.400 -0.103 0.000 2.224 244 D HA -0.041 4.598 4.640 -0.002 0.000 0.205 244 D C 2.034 178.229 176.300 -0.175 0.000 0.965 244 D CA 1.016 54.951 54.000 -0.108 0.000 0.852 244 D CB 0.020 40.780 40.800 -0.067 0.000 0.947 244 D HN 0.416 nan 8.370 nan 0.000 0.494 245 I N 0.640 121.044 120.570 -0.277 0.000 2.353 245 I HA -0.157 4.011 4.170 -0.002 0.000 0.248 245 I C 2.339 178.251 176.117 -0.340 0.000 1.119 245 I CA 0.552 61.636 61.300 -0.361 0.000 1.417 245 I CB -0.051 37.672 38.000 -0.463 0.000 1.078 245 I HN -0.087 nan 8.210 nan 0.000 0.421 246 I N 0.707 121.007 120.570 -0.450 0.000 2.252 246 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 246 I C 2.473 178.508 176.117 -0.137 0.000 1.102 246 I CA 1.335 62.429 61.300 -0.342 0.000 1.385 246 I CB -0.253 37.515 38.000 -0.387 0.000 1.064 246 I HN 0.074 nan 8.210 nan 0.000 0.414 247 K N 1.120 121.444 120.400 -0.127 0.000 2.097 247 K HA -0.035 4.284 4.320 -0.002 0.000 0.205 247 K C 2.040 178.543 176.600 -0.161 0.000 1.050 247 K CA 1.270 57.502 56.287 -0.093 0.000 0.938 247 K CB -0.373 32.080 32.500 -0.078 0.000 0.718 247 K HN 0.284 nan 8.250 nan 0.000 0.442 248 A N 0.257 122.993 122.820 -0.140 0.000 2.186 248 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 248 A C 1.763 179.193 177.584 -0.257 0.000 1.159 248 A CA 1.914 53.886 52.037 -0.108 0.000 0.680 248 A CB -0.956 18.027 19.000 -0.028 0.000 0.787 248 A HN 0.467 nan 8.150 nan 0.000 0.467 249 T N -2.860 111.434 114.554 -0.434 0.000 3.188 249 T HA 0.212 4.560 4.350 -0.002 0.000 0.250 249 T C 0.695 174.973 174.700 -0.704 0.000 1.077 249 T CA -0.173 61.358 62.100 -0.948 0.000 0.967 249 T CB -0.227 68.295 68.868 -0.576 0.000 1.006 249 T HN 0.553 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.405 119.800 -0.659 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.404 55.803 -0.666 0.000 1.022 250 Q CB 0.000 28.456 28.738 -0.469 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481