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 1tpd_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 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 3 K N 1.118 121.522 120.400 0.007 0.000 2.316 3 K HA 0.708 5.027 4.320 -0.001 0.000 0.251 3 K C -2.578 174.047 176.600 0.042 0.000 0.934 3 K CA -2.044 54.251 56.287 0.013 0.000 0.802 3 K CB 1.403 33.906 32.500 0.006 0.000 1.171 3 K HN 0.446 nan 8.250 nan 0.000 0.426 4 P HA -0.026 nan 4.420 nan 0.000 0.274 4 P C -1.017 176.334 177.300 0.085 0.000 1.260 4 P CA -0.533 62.605 63.100 0.063 0.000 0.793 4 P CB 0.424 32.163 31.700 0.066 0.000 1.048 5 Q N 1.128 120.978 119.800 0.082 0.000 2.255 5 Q HA 0.078 4.418 4.340 -0.001 0.000 0.280 5 Q C -1.968 174.086 176.000 0.090 0.000 1.068 5 Q CA -1.330 54.522 55.803 0.082 0.000 0.911 5 Q CB -0.001 28.776 28.738 0.066 0.000 1.157 5 Q HN 0.232 nan 8.270 nan 0.000 0.380 6 P HA 0.179 nan 4.420 nan 0.000 0.273 6 P C -0.713 176.590 177.300 0.004 0.000 1.250 6 P CA 0.104 63.253 63.100 0.081 0.000 0.793 6 P CB 0.723 32.451 31.700 0.045 0.000 1.011 7 I N -0.056 120.508 120.570 -0.011 0.000 2.533 7 I HA 0.490 4.660 4.170 -0.001 0.000 0.290 7 I C -0.441 175.644 176.117 -0.053 0.000 1.056 7 I CA -0.945 60.330 61.300 -0.043 0.000 1.057 7 I CB 2.127 40.152 38.000 0.042 0.000 1.240 7 I HN 0.263 nan 8.210 nan 0.000 0.423 8 A N 5.287 128.048 122.820 -0.098 0.000 2.277 8 A HA 0.856 5.176 4.320 -0.001 0.000 0.318 8 A C -0.377 177.276 177.584 0.114 0.000 1.339 8 A CA -0.458 51.583 52.037 0.006 0.000 0.875 8 A CB 0.753 19.633 19.000 -0.201 0.000 1.158 8 A HN 0.739 nan 8.150 nan 0.000 0.514 9 A N 2.263 125.198 122.820 0.193 0.000 2.287 9 A HA 0.724 5.043 4.320 -0.001 0.000 0.317 9 A C 0.321 177.931 177.584 0.042 0.000 1.220 9 A CA 0.021 52.102 52.037 0.074 0.000 0.835 9 A CB 0.659 19.678 19.000 0.031 0.000 1.180 9 A HN 1.897 nan 8.150 nan 0.000 0.500 10 A N 3.198 125.867 122.820 -0.252 0.000 2.310 10 A HA 0.484 4.803 4.320 -0.001 0.000 0.300 10 A C 0.097 177.459 177.584 -0.370 0.000 1.269 10 A CA -0.500 51.206 52.037 -0.552 0.000 0.909 10 A CB -0.316 18.052 19.000 -1.053 0.000 1.144 10 A HN 0.737 nan 8.150 nan 0.000 0.540 11 N N 3.245 121.862 118.700 -0.139 0.000 2.558 11 N HA 0.119 4.858 4.740 -0.001 0.000 0.233 11 N C 0.233 175.784 175.510 0.067 0.000 1.038 11 N CA -0.677 52.332 53.050 -0.069 0.000 0.934 11 N CB 0.092 38.563 38.487 -0.027 0.000 1.175 11 N HN 0.680 nan 8.380 nan 0.000 0.512 12 W N 3.233 124.477 121.300 -0.093 0.000 2.595 12 W HA 0.099 4.759 4.660 -0.001 0.000 0.257 12 W C 1.138 177.613 176.519 -0.073 0.000 1.267 12 W CA -0.157 57.142 57.345 -0.078 0.000 1.300 12 W CB -0.571 28.854 29.460 -0.058 0.000 1.120 12 W HN 0.523 nan 8.180 nan 0.000 0.618 13 K N -1.388 119.067 120.400 0.092 0.000 1.888 13 K HA -0.349 3.970 4.320 -0.001 0.000 0.330 13 K C 0.240 176.851 176.600 0.019 0.000 1.719 13 K CA 1.341 57.626 56.287 -0.003 0.000 0.669 13 K CB -1.568 30.926 32.500 -0.009 0.000 0.941 13 K HN 0.040 nan 8.250 nan 0.000 0.795 14 C N 3.464 122.770 119.300 0.010 0.000 2.484 14 C HA 0.330 4.789 4.460 -0.001 0.000 0.494 14 C C -0.687 174.313 174.990 0.017 0.000 1.052 14 C CA -0.266 58.757 59.018 0.008 0.000 1.307 14 C CB -2.263 25.482 27.740 0.008 0.000 1.464 14 C HN 0.376 nan 8.230 nan 0.000 0.564 15 N N 1.210 119.931 118.700 0.035 0.000 2.708 15 N HA 0.695 5.434 4.740 -0.001 0.000 0.257 15 N C -0.610 174.897 175.510 -0.005 0.000 1.373 15 N CA 0.374 53.422 53.050 -0.004 0.000 0.843 15 N CB 2.038 40.492 38.487 -0.054 0.000 1.503 15 N HN 0.780 nan 8.380 nan 0.000 0.504 16 G N 0.005 108.758 108.800 -0.079 0.000 2.525 16 G HA2 0.210 4.169 3.960 -0.001 0.000 0.685 16 G HA3 0.210 4.169 3.960 -0.001 0.000 0.685 16 G C -1.074 173.787 174.900 -0.064 0.000 1.285 16 G CA -0.211 44.777 45.100 -0.185 0.000 0.849 16 G HN 0.921 nan 8.290 nan 0.000 0.653 17 S N -0.237 115.337 115.700 -0.210 0.000 2.651 17 S HA 0.649 5.119 4.470 -0.001 0.000 0.279 17 S C 0.963 175.430 174.600 -0.222 0.000 1.148 17 S CA 0.213 58.345 58.200 -0.114 0.000 0.837 17 S CB 1.978 65.128 63.200 -0.083 0.000 1.138 17 S HN 0.850 nan 8.310 nan 0.000 0.478 18 Q N 0.377 120.109 119.800 -0.114 0.000 2.084 18 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 18 Q C 2.042 177.955 176.000 -0.146 0.000 0.978 18 Q CA 1.797 57.522 55.803 -0.129 0.000 0.844 18 Q CB -0.237 28.481 28.738 -0.033 0.000 0.898 18 Q HN 0.815 nan 8.270 nan 0.000 0.426 19 Q N 0.318 120.045 119.800 -0.121 0.000 2.016 19 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 19 Q C 2.337 178.243 176.000 -0.156 0.000 0.978 19 Q CA 1.825 57.559 55.803 -0.114 0.000 0.833 19 Q CB -0.001 28.686 28.738 -0.086 0.000 0.895 19 Q HN 0.404 nan 8.270 nan 0.000 0.427 20 S N 0.303 115.892 115.700 -0.186 0.000 2.368 20 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 20 S C 2.003 176.410 174.600 -0.322 0.000 1.030 20 S CA 1.160 59.222 58.200 -0.230 0.000 0.999 20 S CB -0.672 62.391 63.200 -0.229 0.000 0.844 20 S HN 0.435 nan 8.310 nan 0.000 0.459 21 L N 1.146 122.134 121.223 -0.393 0.000 2.141 21 L HA 0.004 4.343 4.340 -0.001 0.000 0.209 21 L C 2.885 179.572 176.870 -0.305 0.000 1.094 21 L CA 1.162 55.713 54.840 -0.482 0.000 0.763 21 L CB -0.823 40.869 42.059 -0.612 0.000 0.908 21 L HN 0.334 nan 8.230 nan 0.000 0.437 22 S N -0.413 115.158 115.700 -0.216 0.000 2.402 22 S HA -0.149 4.321 4.470 -0.001 0.000 0.229 22 S C 1.858 176.366 174.600 -0.155 0.000 1.021 22 S CA 1.012 59.125 58.200 -0.144 0.000 0.974 22 S CB -0.065 63.074 63.200 -0.102 0.000 0.800 22 S HN 0.424 nan 8.310 nan 0.000 0.484 23 E N 0.556 120.652 120.200 -0.175 0.000 2.051 23 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 23 E C 2.079 178.548 176.600 -0.218 0.000 0.991 23 E CA 0.946 57.248 56.400 -0.163 0.000 0.799 23 E CB -0.198 29.413 29.700 -0.148 0.000 0.748 23 E HN 0.272 nan 8.360 nan 0.000 0.449 24 L N 1.138 122.172 121.223 -0.315 0.000 2.017 24 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 24 L C 2.134 178.599 176.870 -0.675 0.000 1.073 24 L CA 1.530 56.072 54.840 -0.497 0.000 0.745 24 L CB -0.219 41.508 42.059 -0.552 0.000 0.894 24 L HN 0.124 nan 8.230 nan 0.000 0.432 25 I N -0.421 119.881 120.570 -0.446 0.000 2.335 25 I HA -0.288 3.882 4.170 -0.001 0.000 0.251 25 I C 1.946 177.958 176.117 -0.175 0.000 1.129 25 I CA 1.102 62.231 61.300 -0.286 0.000 1.402 25 I CB -0.596 37.346 38.000 -0.096 0.000 1.069 25 I HN 0.348 nan 8.210 nan 0.000 0.424 26 D N 0.837 121.146 120.400 -0.152 0.000 2.084 26 D HA -0.170 4.469 4.640 -0.001 0.000 0.194 26 D C 2.240 178.520 176.300 -0.033 0.000 0.990 26 D CA 0.984 54.939 54.000 -0.075 0.000 0.826 26 D CB -0.359 40.402 40.800 -0.065 0.000 0.971 26 D HN 0.202 nan 8.370 nan 0.000 0.453 27 L N 0.435 121.623 121.223 -0.057 0.000 1.997 27 L HA -0.240 4.099 4.340 -0.001 0.000 0.216 27 L C 2.356 179.337 176.870 0.185 0.000 1.074 27 L CA 1.647 56.512 54.840 0.042 0.000 0.763 27 L CB -0.498 41.565 42.059 0.006 0.000 0.890 27 L HN -0.029 nan 8.230 nan 0.000 0.434 28 F N 0.541 120.484 119.950 -0.012 0.000 2.120 28 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 28 F C 2.535 178.293 175.800 -0.070 0.000 1.095 28 F CA 1.139 59.068 58.000 -0.118 0.000 1.249 28 F CB -1.541 37.169 39.000 -0.484 0.000 0.995 28 F HN 0.303 nan 8.300 nan 0.000 0.480 29 N N -0.459 118.330 118.700 0.148 0.000 2.396 29 N HA -0.085 4.654 4.740 -0.001 0.000 0.180 29 N C 1.630 177.254 175.510 0.190 0.000 1.028 29 N CA 0.828 53.978 53.050 0.166 0.000 0.893 29 N CB -0.250 38.276 38.487 0.064 0.000 0.967 29 N HN 0.096 nan 8.380 nan 0.000 0.440 30 S N -0.585 115.212 115.700 0.162 0.000 2.575 30 S HA 0.104 4.573 4.470 -0.001 0.000 0.215 30 S C 0.451 175.151 174.600 0.166 0.000 0.966 30 S CA 0.061 58.337 58.200 0.128 0.000 0.911 30 S CB 0.403 63.656 63.200 0.089 0.000 0.780 30 S HN 0.151 nan 8.310 nan 0.000 0.514 31 T N 2.614 117.323 114.554 0.258 0.000 2.806 31 T HA 0.285 4.635 4.350 -0.001 0.000 0.290 31 T C -0.029 174.851 174.700 0.300 0.000 0.966 31 T CA -0.173 62.071 62.100 0.240 0.000 1.060 31 T CB 1.214 70.219 68.868 0.228 0.000 0.927 31 T HN -0.024 nan 8.240 nan 0.000 0.485 32 S N 3.379 119.192 115.700 0.188 0.000 2.465 32 S HA 0.400 4.869 4.470 -0.001 0.000 0.279 32 S C 0.056 174.739 174.600 0.138 0.000 1.201 32 S CA -0.547 57.752 58.200 0.165 0.000 1.053 32 S CB -0.085 63.172 63.200 0.095 0.000 0.953 32 S HN 0.513 nan 8.310 nan 0.000 0.488 33 I N 3.722 124.383 120.570 0.152 0.000 2.502 33 I HA 0.246 4.415 4.170 -0.001 0.000 0.276 33 I C 0.296 176.418 176.117 0.008 0.000 1.057 33 I CA -0.356 60.959 61.300 0.025 0.000 1.163 33 I CB 0.763 38.701 38.000 -0.102 0.000 1.288 33 I HN 0.585 nan 8.210 nan 0.000 0.479 34 N N 3.382 122.120 118.700 0.064 0.000 2.467 34 N HA -0.028 4.711 4.740 -0.001 0.000 0.184 34 N C 0.513 176.078 175.510 0.092 0.000 1.106 34 N CA 0.313 53.408 53.050 0.075 0.000 0.892 34 N CB 0.107 38.641 38.487 0.078 0.000 0.969 34 N HN 0.599 nan 8.380 nan 0.000 0.454 35 H N -0.866 118.189 119.070 -0.025 0.000 2.713 35 H HA 0.315 4.871 4.556 -0.001 0.000 0.340 35 H C -1.048 174.256 175.328 -0.040 0.000 1.271 35 H CA -0.794 55.236 56.048 -0.031 0.000 1.306 35 H CB 0.464 30.200 29.762 -0.043 0.000 1.839 35 H HN -0.202 nan 8.280 nan 0.000 0.627 36 D N 0.900 121.294 120.400 -0.009 0.000 2.435 36 D HA 0.265 4.904 4.640 -0.001 0.000 0.230 36 D C -0.950 175.285 176.300 -0.109 0.000 1.215 36 D CA 0.011 53.973 54.000 -0.063 0.000 0.947 36 D CB -0.331 40.483 40.800 0.024 0.000 1.048 36 D HN 0.396 nan 8.370 nan 0.000 0.512 37 V N 3.355 123.087 119.914 -0.304 0.000 2.876 37 V HA 0.476 4.596 4.120 -0.001 0.000 0.312 37 V C -1.316 174.614 176.094 -0.275 0.000 1.085 37 V CA -0.837 61.298 62.300 -0.275 0.000 0.945 37 V CB 2.155 33.739 31.823 -0.399 0.000 1.017 37 V HN 0.418 nan 8.190 nan 0.000 0.428 38 Q N 4.765 124.432 119.800 -0.222 0.000 2.368 38 Q HA 0.473 4.813 4.340 -0.001 0.000 0.256 38 Q C -1.044 174.710 176.000 -0.410 0.000 0.980 38 Q CA -0.076 55.564 55.803 -0.272 0.000 0.887 38 Q CB 0.816 29.463 28.738 -0.153 0.000 1.221 38 Q HN 0.881 nan 8.270 nan 0.000 0.458 39 C N 3.610 122.556 119.300 -0.590 0.000 2.369 39 C HA 0.719 5.179 4.460 -0.001 0.000 0.358 39 C C -0.371 174.271 174.990 -0.580 0.000 1.274 39 C CA -0.762 57.816 59.018 -0.733 0.000 1.935 39 C CB 0.418 27.207 27.740 -1.586 0.000 2.431 39 C HN 0.660 nan 8.230 nan 0.000 0.545 40 V N 4.377 124.050 119.914 -0.402 0.000 2.483 40 V HA 0.403 4.523 4.120 -0.001 0.000 0.297 40 V C -0.407 175.529 176.094 -0.264 0.000 1.027 40 V CA -0.363 61.697 62.300 -0.401 0.000 0.855 40 V CB 1.779 33.287 31.823 -0.525 0.000 0.995 40 V HN 0.685 nan 8.190 nan 0.000 0.424 41 V N 4.398 124.166 119.914 -0.244 0.000 2.328 41 V HA 0.671 4.791 4.120 -0.001 0.000 0.278 41 V C 0.475 176.315 176.094 -0.423 0.000 1.021 41 V CA -0.451 61.578 62.300 -0.451 0.000 0.838 41 V CB 1.587 33.121 31.823 -0.481 0.000 0.999 41 V HN 0.947 nan 8.190 nan 0.000 0.447 42 A N 4.424 126.974 122.820 -0.451 0.000 2.341 42 A HA 0.707 5.026 4.320 -0.001 0.000 0.326 42 A C 0.497 177.958 177.584 -0.205 0.000 1.402 42 A CA -0.309 51.582 52.037 -0.242 0.000 0.957 42 A CB 0.326 19.242 19.000 -0.139 0.000 1.151 42 A HN 0.901 nan 8.150 nan 0.000 0.533 43 S N 1.685 117.342 115.700 -0.071 0.000 2.730 43 S HA 0.684 5.154 4.470 -0.001 0.000 0.284 43 S C 0.586 175.231 174.600 0.076 0.000 1.153 43 S CA 0.117 58.449 58.200 0.220 0.000 0.995 43 S CB 0.633 64.073 63.200 0.400 0.000 1.058 43 S HN 1.305 nan 8.310 nan 0.000 0.552 44 T N -0.748 113.882 114.554 0.127 0.000 2.855 44 T HA 0.168 4.517 4.350 -0.001 0.000 0.314 44 T C 0.733 175.381 174.700 -0.086 0.000 1.077 44 T CA -0.277 61.766 62.100 -0.096 0.000 1.095 44 T CB -0.407 68.407 68.868 -0.089 0.000 0.987 44 T HN 0.432 nan 8.240 nan 0.000 0.546 45 F N 1.339 121.267 119.950 -0.037 0.000 2.184 45 F HA -0.084 4.443 4.527 -0.001 0.000 0.301 45 F C 2.582 178.319 175.800 -0.104 0.000 1.076 45 F CA 0.781 58.739 58.000 -0.071 0.000 1.295 45 F CB -1.331 37.608 39.000 -0.102 0.000 1.026 45 F HN 0.388 nan 8.300 nan 0.000 0.494 46 V N -0.761 119.159 119.914 0.010 0.000 2.307 46 V HA -0.289 3.831 4.120 -0.001 0.000 0.245 46 V C 1.750 177.811 176.094 -0.055 0.000 1.045 46 V CA 2.089 64.314 62.300 -0.126 0.000 1.024 46 V CB -0.809 30.821 31.823 -0.323 0.000 0.651 46 V HN 0.430 nan 8.190 nan 0.000 0.449 47 H N -0.978 118.153 119.070 0.102 0.000 2.543 47 H HA 0.186 4.742 4.556 -0.001 0.000 0.269 47 H C 1.987 177.414 175.328 0.165 0.000 1.005 47 H CA -0.180 55.943 56.048 0.125 0.000 1.146 47 H CB 0.027 29.875 29.762 0.143 0.000 1.353 47 H HN 0.313 nan 8.280 nan 0.000 0.595 48 L N 0.231 121.617 121.223 0.271 0.000 2.046 48 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 48 L C 2.708 179.795 176.870 0.362 0.000 1.077 48 L CA 1.056 56.073 54.840 0.297 0.000 0.747 48 L CB -0.342 41.892 42.059 0.293 0.000 0.896 48 L HN 0.408 nan 8.230 nan 0.000 0.432 49 A N -0.375 122.677 122.820 0.387 0.000 1.898 49 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 49 A C 2.345 180.059 177.584 0.216 0.000 1.181 49 A CA 1.760 54.021 52.037 0.373 0.000 0.620 49 A CB -0.524 18.726 19.000 0.417 0.000 0.819 49 A HN 0.434 nan 8.150 nan 0.000 0.442 50 M N -0.351 119.368 119.600 0.199 0.000 2.080 50 M HA -0.167 4.312 4.480 -0.001 0.000 0.260 50 M C 2.034 178.406 176.300 0.121 0.000 1.068 50 M CA 2.377 57.760 55.300 0.138 0.000 1.109 50 M CB -0.508 32.170 32.600 0.131 0.000 1.342 50 M HN 0.417 nan 8.290 nan 0.000 0.405 51 T N 0.655 115.307 114.554 0.164 0.000 2.643 51 T HA -0.200 4.149 4.350 -0.001 0.000 0.264 51 T C 1.760 176.527 174.700 0.111 0.000 1.045 51 T CA 1.822 64.014 62.100 0.154 0.000 1.155 51 T CB -0.320 68.668 68.868 0.200 0.000 0.863 51 T HN 0.427 nan 8.240 nan 0.000 0.420 52 K N 0.695 121.171 120.400 0.126 0.000 2.113 52 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 52 K C 2.440 179.071 176.600 0.050 0.000 1.047 52 K CA 1.515 57.855 56.287 0.087 0.000 0.928 52 K CB -0.043 32.514 32.500 0.096 0.000 0.716 52 K HN 0.463 nan 8.250 nan 0.000 0.446 53 E N 0.264 120.498 120.200 0.056 0.000 2.051 53 E HA -0.148 4.201 4.350 -0.001 0.000 0.189 53 E C 1.834 178.452 176.600 0.030 0.000 0.979 53 E CA 0.719 57.140 56.400 0.035 0.000 0.803 53 E CB 0.176 29.901 29.700 0.042 0.000 0.761 53 E HN 0.263 nan 8.360 nan 0.000 0.451 54 R N 0.081 120.602 120.500 0.035 0.000 2.127 54 R HA 0.187 4.526 4.340 -0.001 0.000 0.217 54 R C 0.946 177.257 176.300 0.019 0.000 1.074 54 R CA -0.011 56.102 56.100 0.022 0.000 0.991 54 R CB -0.004 30.305 30.300 0.014 0.000 0.895 54 R HN 0.175 nan 8.270 nan 0.000 0.450 55 L N 2.656 123.895 121.223 0.027 0.000 2.456 55 L HA 0.003 4.342 4.340 -0.001 0.000 0.277 55 L C 1.085 177.976 176.870 0.034 0.000 1.124 55 L CA -0.001 54.844 54.840 0.009 0.000 0.880 55 L CB 1.013 43.072 42.059 0.001 0.000 1.192 55 L HN 0.219 nan 8.230 nan 0.000 0.463 56 S N 1.771 117.496 115.700 0.042 0.000 2.505 56 S HA -0.008 4.461 4.470 -0.001 0.000 0.216 56 S C 0.906 175.570 174.600 0.107 0.000 1.018 56 S CA -0.291 57.942 58.200 0.056 0.000 0.911 56 S CB -0.058 63.158 63.200 0.027 0.000 0.818 56 S HN 0.648 nan 8.310 nan 0.000 0.497 57 H N 4.892 123.981 119.070 0.032 0.000 3.157 57 H HA 0.113 4.668 4.556 -0.001 0.000 0.299 57 H C -1.677 173.755 175.328 0.172 0.000 0.961 57 H CA -0.611 55.508 56.048 0.119 0.000 1.428 57 H CB 1.227 31.098 29.762 0.182 0.000 1.459 57 H HN 0.234 nan 8.280 nan 0.000 0.566 58 P HA -0.026 nan 4.420 nan 0.000 0.242 58 P C 0.575 178.011 177.300 0.225 0.000 1.197 58 P CA 0.801 64.027 63.100 0.210 0.000 0.765 58 P CB 0.275 32.025 31.700 0.083 0.000 0.936 59 K N -1.213 119.407 120.400 0.367 0.000 2.404 59 K HA 0.142 4.461 4.320 -0.001 0.000 0.194 59 K C 0.029 176.503 176.600 -0.209 0.000 1.023 59 K CA 0.094 56.387 56.287 0.010 0.000 1.094 59 K CB -0.024 32.408 32.500 -0.113 0.000 0.841 59 K HN 0.142 nan 8.250 nan 0.000 0.523 60 F N 0.902 120.797 119.950 -0.091 0.000 2.443 60 F HA 0.220 4.746 4.527 -0.001 0.000 0.335 60 F C 0.200 175.913 175.800 -0.145 0.000 1.104 60 F CA -1.214 56.693 58.000 -0.156 0.000 1.013 60 F CB 1.359 40.295 39.000 -0.107 0.000 1.136 60 F HN -0.306 nan 8.300 nan 0.000 0.470 61 V N 3.047 122.893 119.914 -0.113 0.000 2.919 61 V HA 0.671 4.790 4.120 -0.001 0.000 0.316 61 V C -0.376 175.638 176.094 -0.133 0.000 1.077 61 V CA -0.991 61.212 62.300 -0.161 0.000 0.977 61 V CB 1.940 33.517 31.823 -0.409 0.000 1.039 61 V HN 0.610 nan 8.190 nan 0.000 0.441 62 I N 0.502 121.052 120.570 -0.035 0.000 2.607 62 I HA 0.990 5.160 4.170 -0.001 0.000 0.305 62 I C -0.131 176.023 176.117 0.061 0.000 0.995 62 I CA -0.759 60.535 61.300 -0.009 0.000 1.148 62 I CB 1.210 39.241 38.000 0.053 0.000 1.323 62 I HN 1.099 nan 8.210 nan 0.000 0.461 63 A N 3.604 126.455 122.820 0.053 0.000 2.527 63 A HA 0.916 5.235 4.320 -0.001 0.000 0.293 63 A C -0.751 176.894 177.584 0.103 0.000 1.117 63 A CA -0.467 51.666 52.037 0.160 0.000 0.723 63 A CB 1.424 20.530 19.000 0.177 0.000 1.313 63 A HN 1.255 nan 8.150 nan 0.000 0.411 64 A N -0.369 122.535 122.820 0.139 0.000 2.295 64 A HA 0.595 4.914 4.320 -0.001 0.000 0.318 64 A C 0.272 177.831 177.584 -0.042 0.000 1.134 64 A CA -0.442 51.626 52.037 0.052 0.000 0.827 64 A CB 0.579 19.703 19.000 0.206 0.000 1.136 64 A HN 0.821 nan 8.150 nan 0.000 0.493 65 Q N 0.050 119.720 119.800 -0.216 0.000 2.425 65 Q HA 0.108 4.447 4.340 -0.001 0.000 0.204 65 Q C -0.095 175.829 176.000 -0.126 0.000 0.933 65 Q CA 0.444 56.136 55.803 -0.184 0.000 0.939 65 Q CB 0.176 28.768 28.738 -0.243 0.000 1.044 65 Q HN 0.707 nan 8.270 nan 0.000 0.513 66 N N -1.058 117.599 118.700 -0.071 0.000 3.533 66 N HA 0.534 5.274 4.740 -0.001 0.000 0.229 66 N C -2.180 173.435 175.510 0.176 0.000 1.418 66 N CA 0.115 53.184 53.050 0.032 0.000 0.880 66 N CB 0.898 39.403 38.487 0.031 0.000 1.415 66 N HN -0.021 nan 8.380 nan 0.000 0.491 67 A N 0.170 123.040 122.820 0.083 0.000 2.515 67 A HA 0.643 4.962 4.320 -0.001 0.000 0.292 67 A C -1.520 176.021 177.584 -0.072 0.000 1.065 67 A CA -0.508 51.546 52.037 0.029 0.000 0.641 67 A CB 0.285 19.259 19.000 -0.043 0.000 1.306 67 A HN 0.887 nan 8.150 nan 0.000 0.441 68 I N -2.265 118.227 120.570 -0.129 0.000 2.910 68 I HA 0.795 4.964 4.170 -0.001 0.000 0.310 68 I C 0.977 176.979 176.117 -0.192 0.000 1.043 68 I CA -0.455 60.731 61.300 -0.190 0.000 1.053 68 I CB 2.023 39.845 38.000 -0.298 0.000 1.242 68 I HN 0.892 nan 8.210 nan 0.000 0.452 69 A N 3.576 126.279 122.820 -0.196 0.000 1.877 69 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 69 A C 1.036 178.556 177.584 -0.107 0.000 1.186 69 A CA 1.223 53.172 52.037 -0.146 0.000 0.620 69 A CB -0.249 18.679 19.000 -0.120 0.000 0.822 69 A HN 0.753 nan 8.150 nan 0.000 0.443 70 K N -0.132 120.192 120.400 -0.127 0.000 2.328 70 K HA 0.539 4.858 4.320 -0.001 0.000 0.246 70 K C -0.653 175.977 176.600 0.050 0.000 0.955 70 K CA -0.483 55.792 56.287 -0.020 0.000 0.817 70 K CB 1.778 34.300 32.500 0.036 0.000 1.208 70 K HN 0.161 nan 8.250 nan 0.000 0.432 71 S N -0.121 115.644 115.700 0.107 0.000 2.600 71 S HA 0.646 5.116 4.470 -0.001 0.000 0.265 71 S C 0.514 175.288 174.600 0.289 0.000 1.325 71 S CA 0.374 58.667 58.200 0.154 0.000 1.002 71 S CB 0.937 64.185 63.200 0.080 0.000 0.921 71 S HN 0.888 nan 8.310 nan 0.000 0.554 72 G N -0.301 108.622 108.800 0.205 0.000 2.302 72 G HA2 0.368 4.328 3.960 -0.001 0.000 0.264 72 G HA3 0.368 4.328 3.960 -0.001 0.000 0.264 72 G C -0.919 173.790 174.900 -0.319 0.000 1.335 72 G CA -0.396 44.679 45.100 -0.042 0.000 0.982 72 G HN 1.029 nan 8.290 nan 0.000 0.473 73 A N -0.019 122.371 122.820 -0.717 0.000 3.026 73 A HA 0.627 4.947 4.320 -0.001 0.000 0.272 73 A C -0.576 176.434 177.584 -0.956 0.000 1.782 73 A CA 0.217 51.865 52.037 -0.648 0.000 1.451 73 A CB -1.375 17.329 19.000 -0.492 0.000 1.081 73 A HN 1.041 nan 8.150 nan 0.000 0.611 74 F N 0.354 120.280 119.950 -0.040 0.000 2.769 74 F HA 0.198 4.725 4.527 -0.001 0.000 0.358 74 F C 0.632 176.400 175.800 -0.054 0.000 1.285 74 F CA -0.637 57.337 58.000 -0.043 0.000 1.199 74 F CB 0.469 39.441 39.000 -0.047 0.000 1.558 74 F HN 0.129 nan 8.300 nan 0.000 0.583 75 T N 1.141 115.714 114.554 0.032 0.000 2.905 75 T HA 0.324 4.674 4.350 -0.001 0.000 0.299 75 T C 1.233 175.939 174.700 0.011 0.000 1.024 75 T CA 1.720 63.822 62.100 0.003 0.000 1.151 75 T CB 0.564 69.420 68.868 -0.021 0.000 0.987 75 T HN 1.030 nan 8.240 nan 0.000 0.535 76 G N 2.701 111.489 108.800 -0.019 0.000 2.241 76 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.244 76 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.244 76 G C 0.037 174.898 174.900 -0.065 0.000 0.998 76 G CA -0.247 44.831 45.100 -0.037 0.000 0.621 76 G HN 0.632 nan 8.290 nan 0.000 0.519 77 E N -0.127 120.041 120.200 -0.054 0.000 2.250 77 E HA 0.658 5.007 4.350 -0.001 0.000 0.269 77 E C -0.193 176.284 176.600 -0.205 0.000 1.018 77 E CA -0.559 55.780 56.400 -0.102 0.000 0.873 77 E CB 2.224 31.899 29.700 -0.041 0.000 1.134 77 E HN 0.275 nan 8.360 nan 0.000 0.403 78 V N 1.430 121.136 119.914 -0.345 0.000 2.487 78 V HA 0.278 4.397 4.120 -0.001 0.000 0.298 78 V C 0.151 176.098 176.094 -0.245 0.000 1.028 78 V CA -0.743 61.295 62.300 -0.437 0.000 0.860 78 V CB 1.668 32.873 31.823 -1.030 0.000 0.991 78 V HN 0.753 nan 8.190 nan 0.000 0.427 79 S N 4.389 119.999 115.700 -0.149 0.000 2.687 79 S HA 0.598 5.068 4.470 -0.001 0.000 0.283 79 S C 0.996 175.564 174.600 -0.055 0.000 1.170 79 S CA -0.779 57.363 58.200 -0.096 0.000 1.008 79 S CB 1.312 64.484 63.200 -0.048 0.000 1.026 79 S HN 0.491 nan 8.310 nan 0.000 0.541 80 L N 0.587 121.768 121.223 -0.071 0.000 2.043 80 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 80 L C -0.737 176.231 176.870 0.164 0.000 1.075 80 L CA 1.369 56.184 54.840 -0.041 0.000 0.752 80 L CB -1.797 40.169 42.059 -0.155 0.000 0.891 80 L HN 0.520 nan 8.230 nan 0.000 0.432 81 P HA -0.141 nan 4.420 nan 0.000 0.217 81 P C 1.822 179.196 177.300 0.124 0.000 1.150 81 P CA 1.443 64.619 63.100 0.125 0.000 0.832 81 P CB 0.044 31.791 31.700 0.078 0.000 0.787 82 I N -1.448 119.174 120.570 0.086 0.000 2.315 82 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 82 I C 2.257 178.461 176.117 0.146 0.000 1.117 82 I CA 1.111 62.456 61.300 0.075 0.000 1.404 82 I CB -0.572 37.419 38.000 -0.015 0.000 1.071 82 I HN -0.120 nan 8.210 nan 0.000 0.419 83 L N 0.634 121.967 121.223 0.184 0.000 2.017 83 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 83 L C 2.644 179.722 176.870 0.346 0.000 1.073 83 L CA 1.497 56.522 54.840 0.307 0.000 0.745 83 L CB -0.621 41.665 42.059 0.377 0.000 0.894 83 L HN 0.206 nan 8.230 nan 0.000 0.432 84 K N 0.509 121.104 120.400 0.325 0.000 2.026 84 K HA -0.277 4.042 4.320 -0.001 0.000 0.208 84 K C 1.805 178.470 176.600 0.109 0.000 1.048 84 K CA 2.208 58.571 56.287 0.127 0.000 0.929 84 K CB -0.170 32.387 32.500 0.096 0.000 0.713 84 K HN 0.216 nan 8.250 nan 0.000 0.439 85 D N -0.511 119.973 120.400 0.139 0.000 2.158 85 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 85 D C 1.574 177.968 176.300 0.156 0.000 0.995 85 D CA 1.074 55.148 54.000 0.124 0.000 0.846 85 D CB -0.107 40.772 40.800 0.133 0.000 0.941 85 D HN 0.257 nan 8.370 nan 0.000 0.456 86 F N -0.035 119.948 119.950 0.055 0.000 2.604 86 F HA 0.186 4.712 4.527 -0.001 0.000 0.298 86 F C 1.714 177.549 175.800 0.059 0.000 1.131 86 F CA 1.175 59.211 58.000 0.061 0.000 1.457 86 F CB 0.208 39.257 39.000 0.081 0.000 1.095 86 F HN 0.121 nan 8.300 nan 0.000 0.574 87 G N 0.897 109.749 108.800 0.086 0.000 2.171 87 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.238 87 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.238 87 G C -0.427 174.517 174.900 0.073 0.000 1.039 87 G CA 0.130 45.237 45.100 0.012 0.000 0.759 87 G HN 0.219 nan 8.290 nan 0.000 0.501 88 V N 1.474 121.486 119.914 0.163 0.000 2.350 88 V HA 0.361 4.481 4.120 -0.001 0.000 0.276 88 V C 0.754 176.911 176.094 0.104 0.000 1.028 88 V CA -0.356 62.078 62.300 0.223 0.000 0.860 88 V CB 1.413 33.452 31.823 0.361 0.000 0.990 88 V HN 0.449 nan 8.190 nan 0.000 0.453 89 N N 2.741 121.499 118.700 0.096 0.000 2.205 89 N HA 0.083 4.822 4.740 -0.001 0.000 0.201 89 N C -0.561 175.026 175.510 0.128 0.000 1.128 89 N CA -0.006 52.967 53.050 -0.127 0.000 0.867 89 N CB 0.714 39.116 38.487 -0.142 0.000 0.996 89 N HN 0.564 nan 8.380 nan 0.000 0.503 90 W N 1.215 122.632 121.300 0.195 0.000 2.761 90 W HA 0.661 5.320 4.660 -0.001 0.000 0.340 90 W C -0.360 176.317 176.519 0.264 0.000 1.072 90 W CA -0.579 56.897 57.345 0.218 0.000 1.215 90 W CB 1.457 30.978 29.460 0.101 0.000 1.420 90 W HN -0.255 nan 8.180 nan 0.000 0.519 91 I N 1.988 122.777 120.570 0.366 0.000 2.752 91 I HA 0.480 4.650 4.170 -0.001 0.000 0.295 91 I C -1.363 174.834 176.117 0.132 0.000 1.219 91 I CA -1.048 60.366 61.300 0.191 0.000 1.030 91 I CB 1.681 39.692 38.000 0.019 0.000 1.259 91 I HN 0.034 nan 8.210 nan 0.000 0.423 92 V N 7.449 127.416 119.914 0.089 0.000 2.432 92 V HA 0.436 4.556 4.120 -0.001 0.000 0.275 92 V C -0.117 175.997 176.094 0.034 0.000 1.043 92 V CA -0.240 62.104 62.300 0.072 0.000 0.925 92 V CB 1.158 33.019 31.823 0.063 0.000 0.985 92 V HN 0.447 nan 8.190 nan 0.000 0.466 93 L N 3.530 124.769 121.223 0.027 0.000 2.408 93 L HA 0.716 5.055 4.340 -0.001 0.000 0.268 93 L C 0.859 177.738 176.870 0.016 0.000 0.986 93 L CA -0.455 54.386 54.840 0.003 0.000 0.820 93 L CB 2.001 44.034 42.059 -0.043 0.000 1.303 93 L HN 0.846 nan 8.230 nan 0.000 0.411 94 G N 0.613 109.428 108.800 0.024 0.000 2.198 94 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.257 94 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.257 94 G C 0.252 175.159 174.900 0.013 0.000 1.042 94 G CA 0.069 45.175 45.100 0.011 0.000 0.791 94 G HN 0.804 nan 8.290 nan 0.000 0.502 95 H N 0.950 120.001 119.070 -0.031 0.000 2.929 95 H HA 0.244 4.800 4.556 -0.001 0.000 0.358 95 H C 2.079 177.363 175.328 -0.073 0.000 1.111 95 H CA 1.084 57.104 56.048 -0.046 0.000 1.409 95 H CB 0.915 30.662 29.762 -0.025 0.000 1.373 95 H HN 0.378 nan 8.280 nan 0.000 0.610 96 S N 2.815 118.186 115.700 -0.548 0.000 2.400 96 S HA -0.183 4.286 4.470 -0.001 0.000 0.232 96 S C 1.573 176.071 174.600 -0.170 0.000 1.025 96 S CA 1.493 59.504 58.200 -0.316 0.000 0.993 96 S CB -0.178 62.784 63.200 -0.397 0.000 0.808 96 S HN 0.753 nan 8.310 nan 0.000 0.478 97 E N 1.127 121.398 120.200 0.118 0.000 2.150 97 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 97 E C 2.472 178.966 176.600 -0.177 0.000 0.985 97 E CA 0.829 57.142 56.400 -0.145 0.000 0.814 97 E CB -0.086 29.696 29.700 0.136 0.000 0.752 97 E HN 0.532 nan 8.360 nan 0.000 0.466 98 R N 0.342 120.905 120.500 0.105 0.000 2.093 98 R HA 0.038 4.377 4.340 -0.001 0.000 0.224 98 R C 2.292 178.622 176.300 0.050 0.000 1.101 98 R CA 0.646 56.877 56.100 0.219 0.000 0.979 98 R CB -0.090 30.354 30.300 0.240 0.000 0.877 98 R HN 0.077 nan 8.270 nan 0.000 0.441 99 R N 0.400 120.878 120.500 -0.038 0.000 2.075 99 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 99 R C 2.277 178.495 176.300 -0.136 0.000 1.126 99 R CA 1.354 57.411 56.100 -0.072 0.000 0.963 99 R CB -0.206 30.041 30.300 -0.090 0.000 0.858 99 R HN 0.161 nan 8.270 nan 0.000 0.435 100 A N 0.094 122.748 122.820 -0.275 0.000 1.897 100 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 100 A C 1.346 178.764 177.584 -0.276 0.000 1.181 100 A CA 1.063 52.894 52.037 -0.343 0.000 0.620 100 A CB -0.243 18.404 19.000 -0.589 0.000 0.821 100 A HN 0.310 nan 8.150 nan 0.000 0.443 101 Y N -3.494 116.602 120.300 -0.340 0.000 2.498 101 Y HA 0.243 4.793 4.550 -0.001 0.000 0.259 101 Y C 0.608 176.165 175.900 -0.572 0.000 1.086 101 Y CA -0.349 57.397 58.100 -0.590 0.000 1.287 101 Y CB -0.024 37.781 38.460 -1.091 0.000 1.146 101 Y HN 0.349 nan 8.280 nan 0.000 0.523 102 Y N -0.493 119.900 120.300 0.155 0.000 2.716 102 Y HA 0.541 5.090 4.550 -0.001 0.000 0.260 102 Y C 1.479 177.411 175.900 0.055 0.000 1.141 102 Y CA -0.977 57.184 58.100 0.102 0.000 1.168 102 Y CB 0.659 39.177 38.460 0.096 0.000 1.189 102 Y HN 0.152 nan 8.280 nan 0.000 0.549 103 G N 0.467 109.339 108.800 0.121 0.000 2.160 103 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.251 103 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.251 103 G C -0.135 174.797 174.900 0.053 0.000 1.008 103 G CA -0.081 45.064 45.100 0.075 0.000 0.724 103 G HN 0.448 nan 8.290 nan 0.000 0.514 104 E N 1.479 121.710 120.200 0.051 0.000 2.152 104 E HA 0.418 4.768 4.350 -0.001 0.000 0.285 104 E C 0.921 177.522 176.600 0.000 0.000 1.043 104 E CA 0.276 56.691 56.400 0.026 0.000 0.839 104 E CB 0.796 30.517 29.700 0.034 0.000 1.069 104 E HN 0.472 nan 8.360 nan 0.000 0.399 105 T N 0.250 114.801 114.554 -0.005 0.000 2.897 105 T HA 0.174 4.523 4.350 -0.001 0.000 0.278 105 T C 1.086 175.773 174.700 -0.022 0.000 0.981 105 T CA -0.858 61.234 62.100 -0.014 0.000 0.973 105 T CB 0.897 69.759 68.868 -0.009 0.000 1.092 105 T HN 0.173 nan 8.240 nan 0.000 0.543 106 N N 0.747 119.431 118.700 -0.026 0.000 2.104 106 N HA -0.118 4.621 4.740 -0.001 0.000 0.190 106 N C 1.671 177.161 175.510 -0.032 0.000 1.024 106 N CA 1.438 54.468 53.050 -0.033 0.000 0.853 106 N CB -0.486 37.980 38.487 -0.036 0.000 1.008 106 N HN 0.687 nan 8.380 nan 0.000 0.424 107 E N 0.710 120.895 120.200 -0.025 0.000 2.077 107 E HA -0.014 4.335 4.350 -0.001 0.000 0.193 107 E C 2.110 178.693 176.600 -0.029 0.000 0.989 107 E CA 0.477 56.863 56.400 -0.024 0.000 0.800 107 E CB -0.249 29.441 29.700 -0.016 0.000 0.746 107 E HN 0.357 nan 8.360 nan 0.000 0.452 108 I N 0.004 120.558 120.570 -0.027 0.000 2.142 108 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 108 I C 2.078 178.169 176.117 -0.042 0.000 1.078 108 I CA 0.811 62.091 61.300 -0.033 0.000 1.343 108 I CB -0.246 37.740 38.000 -0.023 0.000 1.046 108 I HN 0.001 nan 8.210 nan 0.000 0.405 109 V N 1.073 120.964 119.914 -0.038 0.000 2.252 109 V HA -0.373 3.746 4.120 -0.001 0.000 0.249 109 V C 2.719 178.776 176.094 -0.060 0.000 1.056 109 V CA 2.153 64.425 62.300 -0.046 0.000 1.022 109 V CB -1.281 30.517 31.823 -0.042 0.000 0.641 109 V HN 0.542 nan 8.190 nan 0.000 0.445 110 A N -0.315 122.470 122.820 -0.057 0.000 1.948 110 A HA -0.295 4.024 4.320 -0.001 0.000 0.220 110 A C 2.025 179.568 177.584 -0.068 0.000 1.177 110 A CA 2.241 54.240 52.037 -0.064 0.000 0.636 110 A CB -0.637 18.334 19.000 -0.049 0.000 0.815 110 A HN 0.571 nan 8.150 nan 0.000 0.449 111 D N -0.522 119.842 120.400 -0.060 0.000 2.123 111 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 111 D C 1.994 178.246 176.300 -0.080 0.000 0.976 111 D CA 1.281 55.243 54.000 -0.062 0.000 0.831 111 D CB -0.228 40.539 40.800 -0.055 0.000 0.974 111 D HN 0.493 nan 8.370 nan 0.000 0.469 112 K N 0.387 120.735 120.400 -0.087 0.000 2.026 112 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 112 K C 2.202 178.728 176.600 -0.124 0.000 1.048 112 K CA 0.635 56.856 56.287 -0.109 0.000 0.929 112 K CB -0.218 32.219 32.500 -0.105 0.000 0.713 112 K HN -0.053 nan 8.250 nan 0.000 0.439 113 V N 1.477 121.323 119.914 -0.114 0.000 2.287 113 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 113 V C 2.358 178.376 176.094 -0.128 0.000 1.053 113 V CA 2.161 64.384 62.300 -0.129 0.000 1.027 113 V CB -0.764 30.978 31.823 -0.135 0.000 0.646 113 V HN 0.423 nan 8.190 nan 0.000 0.447 114 A N -0.166 122.587 122.820 -0.112 0.000 1.883 114 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 114 A C 2.442 179.983 177.584 -0.073 0.000 1.186 114 A CA 2.398 54.379 52.037 -0.094 0.000 0.624 114 A CB -0.921 18.034 19.000 -0.075 0.000 0.822 114 A HN 0.615 nan 8.150 nan 0.000 0.444 115 A N -0.181 122.593 122.820 -0.076 0.000 1.883 115 A HA 0.102 4.422 4.320 -0.001 0.000 0.217 115 A C 2.547 180.101 177.584 -0.050 0.000 1.186 115 A CA 2.413 54.413 52.037 -0.062 0.000 0.624 115 A CB -1.151 17.798 19.000 -0.085 0.000 0.822 115 A HN 1.150 nan 8.150 nan 0.000 0.444 116 A N -0.753 121.996 122.820 -0.118 0.000 1.883 116 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 116 A C 2.277 179.917 177.584 0.093 0.000 1.186 116 A CA 1.913 53.864 52.037 -0.144 0.000 0.624 116 A CB -1.054 17.779 19.000 -0.278 0.000 0.822 116 A HN 0.418 nan 8.150 nan 0.000 0.444 117 V N -0.238 119.671 119.914 -0.008 0.000 2.295 117 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 117 V C 3.040 179.140 176.094 0.010 0.000 1.049 117 V CA 1.965 64.254 62.300 -0.017 0.000 1.024 117 V CB -1.055 30.709 31.823 -0.098 0.000 0.648 117 V HN 0.627 nan 8.190 nan 0.000 0.447 118 A N -0.725 122.098 122.820 0.006 0.000 2.019 118 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 118 A C 2.232 179.844 177.584 0.047 0.000 1.164 118 A CA 2.041 54.087 52.037 0.015 0.000 0.644 118 A CB -0.385 18.618 19.000 0.005 0.000 0.805 118 A HN 0.546 nan 8.150 nan 0.000 0.449 119 S N -1.784 113.983 115.700 0.111 0.000 2.556 119 S HA 0.397 4.867 4.470 -0.001 0.000 0.216 119 S C 1.256 175.909 174.600 0.089 0.000 0.970 119 S CA 0.624 58.912 58.200 0.146 0.000 0.912 119 S CB 0.296 63.691 63.200 0.326 0.000 0.790 119 S HN 1.596 nan 8.310 nan 0.000 0.504 120 G N 1.069 109.904 108.800 0.059 0.000 2.141 120 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.231 120 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.231 120 G C -0.071 174.735 174.900 -0.157 0.000 0.984 120 G CA -0.525 44.538 45.100 -0.062 0.000 0.660 120 G HN 0.387 nan 8.290 nan 0.000 0.525 121 F N 0.601 120.488 119.950 -0.104 0.000 2.378 121 F HA 0.728 5.254 4.527 -0.001 0.000 0.319 121 F C 1.171 176.804 175.800 -0.279 0.000 1.155 121 F CA -0.681 57.225 58.000 -0.158 0.000 1.157 121 F CB 0.603 39.535 39.000 -0.113 0.000 1.252 121 F HN -0.098 nan 8.300 nan 0.000 0.550 122 M N 2.389 121.795 119.600 -0.323 0.000 2.157 122 M HA 0.349 4.829 4.480 -0.001 0.000 0.354 122 M C -0.868 175.182 176.300 -0.416 0.000 1.170 122 M CA -0.465 54.431 55.300 -0.674 0.000 1.060 122 M CB 1.022 32.523 32.600 -1.833 0.000 1.615 122 M HN 0.154 nan 8.290 nan 0.000 0.460 123 V N 5.123 124.886 119.914 -0.252 0.000 2.513 123 V HA 0.522 4.642 4.120 -0.001 0.000 0.299 123 V C 0.081 176.155 176.094 -0.035 0.000 1.035 123 V CA -0.692 61.551 62.300 -0.095 0.000 0.889 123 V CB 2.338 34.100 31.823 -0.102 0.000 0.988 123 V HN 0.679 nan 8.190 nan 0.000 0.440 124 I N 3.994 124.607 120.570 0.070 0.000 2.330 124 I HA 0.552 4.722 4.170 -0.001 0.000 0.286 124 I C 0.436 176.584 176.117 0.052 0.000 1.025 124 I CA -0.337 61.025 61.300 0.103 0.000 1.197 124 I CB 1.326 39.435 38.000 0.181 0.000 1.358 124 I HN 0.676 nan 8.210 nan 0.000 0.467 125 A N 6.493 129.325 122.820 0.020 0.000 2.252 125 A HA 0.537 4.856 4.320 -0.001 0.000 0.309 125 A C -0.171 177.414 177.584 0.001 0.000 1.285 125 A CA -0.398 51.635 52.037 -0.007 0.000 0.900 125 A CB 0.203 19.176 19.000 -0.046 0.000 1.157 125 A HN 0.801 nan 8.150 nan 0.000 0.536 126 C N 3.306 122.597 119.300 -0.015 0.000 2.401 126 C HA 0.803 5.263 4.460 -0.001 0.000 0.365 126 C C 0.374 175.324 174.990 -0.067 0.000 1.250 126 C CA -0.501 58.484 59.018 -0.055 0.000 2.131 126 C CB -0.732 26.939 27.740 -0.116 0.000 2.445 126 C HN 0.797 nan 8.230 nan 0.000 0.550 127 I N -0.259 120.269 120.570 -0.069 0.000 3.004 127 I HA 0.963 5.133 4.170 -0.001 0.000 0.305 127 I C -0.398 175.696 176.117 -0.038 0.000 1.312 127 I CA -0.417 60.864 61.300 -0.031 0.000 0.992 127 I CB 2.078 40.088 38.000 0.017 0.000 1.282 127 I HN 0.945 nan 8.210 nan 0.000 0.449 128 G N 2.552 111.359 108.800 0.011 0.000 2.358 128 G HA2 0.385 4.344 3.960 -0.001 0.000 0.303 128 G HA3 0.385 4.344 3.960 -0.001 0.000 0.303 128 G C -2.123 172.813 174.900 0.060 0.000 1.537 128 G CA -0.525 44.572 45.100 -0.006 0.000 0.928 128 G HN 1.062 nan 8.290 nan 0.000 0.656 129 E N -0.087 120.215 120.200 0.170 0.000 2.244 129 E HA 0.738 5.088 4.350 -0.001 0.000 0.266 129 E C 0.349 177.074 176.600 0.207 0.000 0.914 129 E CA -0.189 56.308 56.400 0.161 0.000 0.794 129 E CB 1.668 31.465 29.700 0.162 0.000 1.210 129 E HN 0.860 nan 8.360 nan 0.000 0.414 130 T N -0.419 114.212 114.554 0.127 0.000 2.771 130 T HA 0.155 4.505 4.350 -0.001 0.000 0.290 130 T C 1.331 176.142 174.700 0.186 0.000 1.005 130 T CA -0.517 61.660 62.100 0.129 0.000 0.944 130 T CB 0.503 69.403 68.868 0.052 0.000 1.147 130 T HN 0.403 nan 8.240 nan 0.000 0.534 131 L N 0.921 122.248 121.223 0.173 0.000 2.046 131 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 131 L C 2.663 179.574 176.870 0.069 0.000 1.077 131 L CA 1.882 56.820 54.840 0.163 0.000 0.747 131 L CB -1.300 40.841 42.059 0.137 0.000 0.896 131 L HN 0.750 nan 8.230 nan 0.000 0.432 132 Q N -0.145 119.684 119.800 0.049 0.000 2.084 132 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 132 Q C 2.026 178.029 176.000 0.005 0.000 0.978 132 Q CA 2.013 57.828 55.803 0.021 0.000 0.844 132 Q CB -0.487 28.262 28.738 0.018 0.000 0.898 132 Q HN 0.621 nan 8.270 nan 0.000 0.426 133 E N 0.507 120.715 120.200 0.013 0.000 2.106 133 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 133 E C 2.037 178.612 176.600 -0.042 0.000 0.984 133 E CA 1.200 57.599 56.400 -0.002 0.000 0.806 133 E CB -0.150 29.561 29.700 0.018 0.000 0.750 133 E HN 0.251 nan 8.360 nan 0.000 0.458 134 R N 1.828 122.282 120.500 -0.076 0.000 2.062 134 R HA -0.107 4.233 4.340 -0.001 0.000 0.229 134 R C 1.874 178.068 176.300 -0.177 0.000 1.128 134 R CA 1.648 57.614 56.100 -0.223 0.000 0.960 134 R CB -0.229 29.768 30.300 -0.505 0.000 0.855 134 R HN 0.074 nan 8.270 nan 0.000 0.432 135 E N 0.432 120.566 120.200 -0.110 0.000 2.085 135 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 135 E C 1.436 178.002 176.600 -0.057 0.000 0.994 135 E CA 1.776 58.132 56.400 -0.073 0.000 0.801 135 E CB -0.048 29.632 29.700 -0.033 0.000 0.743 135 E HN 0.579 nan 8.360 nan 0.000 0.453 136 S N -0.561 115.112 115.700 -0.044 0.000 2.650 136 S HA 0.205 4.674 4.470 -0.001 0.000 0.219 136 S C 1.274 175.849 174.600 -0.041 0.000 0.960 136 S CA 0.198 58.378 58.200 -0.034 0.000 0.925 136 S CB 0.470 63.657 63.200 -0.022 0.000 0.775 136 S HN 0.375 nan 8.310 nan 0.000 0.525 137 G N 1.884 110.647 108.800 -0.062 0.000 2.272 137 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.280 137 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.280 137 G C 0.412 175.283 174.900 -0.048 0.000 1.067 137 G CA 0.144 45.206 45.100 -0.063 0.000 0.902 137 G HN 0.558 nan 8.290 nan 0.000 0.500 138 R N -0.723 119.749 120.500 -0.045 0.000 2.468 138 R HA 0.192 4.532 4.340 -0.001 0.000 0.280 138 R C 2.310 178.596 176.300 -0.023 0.000 0.963 138 R CA 0.537 56.621 56.100 -0.028 0.000 1.083 138 R CB 0.050 30.340 30.300 -0.017 0.000 1.200 138 R HN 0.364 nan 8.270 nan 0.000 0.541 139 T N 1.107 115.639 114.554 -0.038 0.000 2.597 139 T HA -0.293 4.056 4.350 -0.001 0.000 0.267 139 T C 2.030 176.727 174.700 -0.005 0.000 1.053 139 T CA 2.015 64.105 62.100 -0.017 0.000 1.165 139 T CB -0.229 68.606 68.868 -0.055 0.000 0.863 139 T HN 0.402 nan 8.240 nan 0.000 0.427 140 A N 1.097 123.907 122.820 -0.017 0.000 1.902 140 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 140 A C 2.656 180.230 177.584 -0.016 0.000 1.181 140 A CA 1.857 53.887 52.037 -0.012 0.000 0.623 140 A CB -1.095 17.904 19.000 -0.001 0.000 0.818 140 A HN 0.401 nan 8.150 nan 0.000 0.443 141 V N -0.481 119.425 119.914 -0.012 0.000 2.255 141 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 141 V C 2.453 178.529 176.094 -0.029 0.000 1.051 141 V CA 2.026 64.317 62.300 -0.015 0.000 1.018 141 V CB -1.446 30.371 31.823 -0.009 0.000 0.641 141 V HN 0.322 nan 8.190 nan 0.000 0.445 142 V N 0.946 120.850 119.914 -0.017 0.000 2.220 142 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 142 V C 2.727 178.803 176.094 -0.030 0.000 1.049 142 V CA 2.389 64.681 62.300 -0.014 0.000 1.003 142 V CB -0.786 31.044 31.823 0.011 0.000 0.634 142 V HN 0.543 nan 8.190 nan 0.000 0.444 143 V N -0.415 119.494 119.914 -0.008 0.000 2.332 143 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 143 V C 2.164 178.182 176.094 -0.128 0.000 1.055 143 V CA 2.315 64.606 62.300 -0.017 0.000 1.038 143 V CB -0.800 31.066 31.823 0.070 0.000 0.651 143 V HN 0.498 nan 8.190 nan 0.000 0.450 144 L N 0.140 121.258 121.223 -0.175 0.000 2.201 144 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 144 L C 2.789 179.425 176.870 -0.390 0.000 1.105 144 L CA 1.885 56.495 54.840 -0.383 0.000 0.775 144 L CB -1.211 40.649 42.059 -0.332 0.000 0.913 144 L HN 0.367 nan 8.230 nan 0.000 0.440 145 T N -0.544 113.891 114.554 -0.198 0.000 2.777 145 T HA -0.193 4.156 4.350 -0.001 0.000 0.266 145 T C 1.936 176.550 174.700 -0.144 0.000 1.040 145 T CA 1.316 63.333 62.100 -0.138 0.000 1.141 145 T CB -0.086 68.739 68.868 -0.071 0.000 0.868 145 T HN 0.404 nan 8.240 nan 0.000 0.444 146 Q N 0.262 119.983 119.800 -0.131 0.000 2.020 146 Q HA -0.019 4.320 4.340 -0.001 0.000 0.202 146 Q C 2.372 178.283 176.000 -0.148 0.000 0.982 146 Q CA 1.371 57.109 55.803 -0.109 0.000 0.838 146 Q CB -0.365 28.330 28.738 -0.071 0.000 0.899 146 Q HN 0.457 nan 8.270 nan 0.000 0.423 147 I N 0.610 121.042 120.570 -0.230 0.000 2.208 147 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 147 I C 2.141 178.076 176.117 -0.304 0.000 1.097 147 I CA 1.259 62.401 61.300 -0.263 0.000 1.363 147 I CB -0.128 37.700 38.000 -0.286 0.000 1.051 147 I HN 0.186 nan 8.210 nan 0.000 0.413 148 A N 0.400 122.944 122.820 -0.459 0.000 1.972 148 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 148 A C 2.442 179.999 177.584 -0.045 0.000 1.169 148 A CA 1.566 53.449 52.037 -0.256 0.000 0.635 148 A CB -0.945 17.934 19.000 -0.202 0.000 0.810 148 A HN 0.562 nan 8.150 nan 0.000 0.446 149 A N 0.153 122.930 122.820 -0.072 0.000 1.877 149 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 149 A C 2.108 179.677 177.584 -0.025 0.000 1.186 149 A CA 1.539 53.555 52.037 -0.034 0.000 0.620 149 A CB -0.595 18.377 19.000 -0.046 0.000 0.822 149 A HN 0.488 nan 8.150 nan 0.000 0.443 150 I N -0.190 120.353 120.570 -0.046 0.000 2.127 150 I HA -0.308 3.862 4.170 -0.001 0.000 0.241 150 I C 2.997 179.090 176.117 -0.041 0.000 1.075 150 I CA 1.230 62.489 61.300 -0.069 0.000 1.334 150 I CB -0.382 37.559 38.000 -0.098 0.000 1.040 150 I HN 0.352 nan 8.210 nan 0.000 0.405 151 A N 0.813 123.678 122.820 0.075 0.000 1.978 151 A HA -0.293 4.026 4.320 -0.001 0.000 0.220 151 A C 2.345 180.050 177.584 0.202 0.000 1.170 151 A CA 2.112 54.312 52.037 0.272 0.000 0.636 151 A CB -0.695 18.681 19.000 0.626 0.000 0.810 151 A HN 0.489 nan 8.150 nan 0.000 0.448 152 K N -0.685 119.795 120.400 0.134 0.000 2.281 152 K HA -0.172 4.148 4.320 -0.001 0.000 0.203 152 K C 1.235 177.872 176.600 0.061 0.000 1.046 152 K CA 1.754 58.103 56.287 0.102 0.000 0.938 152 K CB -0.063 32.482 32.500 0.074 0.000 0.737 152 K HN 0.271 nan 8.250 nan 0.000 0.458 153 K N 0.067 120.481 120.400 0.023 0.000 2.354 153 K HA 0.273 4.593 4.320 -0.001 0.000 0.194 153 K C -0.033 176.553 176.600 -0.024 0.000 1.038 153 K CA 0.074 56.355 56.287 -0.009 0.000 1.052 153 K CB 0.495 32.973 32.500 -0.038 0.000 0.861 153 K HN 0.063 nan 8.250 nan 0.000 0.535 154 L N 0.386 121.594 121.223 -0.025 0.000 2.334 154 L HA 0.427 4.766 4.340 -0.001 0.000 0.270 154 L C -0.222 176.679 176.870 0.051 0.000 1.018 154 L CA -1.188 53.617 54.840 -0.059 0.000 0.811 154 L CB 1.417 43.320 42.059 -0.260 0.000 1.271 154 L HN -0.237 nan 8.230 nan 0.000 0.443 155 K N 0.456 120.883 120.400 0.044 0.000 2.118 155 K HA 0.216 4.536 4.320 -0.001 0.000 0.254 155 K C 0.606 177.320 176.600 0.190 0.000 0.961 155 K CA -0.538 55.807 56.287 0.097 0.000 0.876 155 K CB 1.483 34.015 32.500 0.053 0.000 1.077 155 K HN 0.331 nan 8.250 nan 0.000 0.440 156 K N 1.503 122.030 120.400 0.212 0.000 2.063 156 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 156 K C 1.446 178.206 176.600 0.267 0.000 1.048 156 K CA 1.868 58.324 56.287 0.281 0.000 0.928 156 K CB -0.133 32.444 32.500 0.128 0.000 0.713 156 K HN 0.671 nan 8.250 nan 0.000 0.442 157 A N 1.657 124.566 122.820 0.148 0.000 1.978 157 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 157 A C 1.562 179.207 177.584 0.102 0.000 1.170 157 A CA 1.962 54.064 52.037 0.108 0.000 0.636 157 A CB -0.448 18.588 19.000 0.061 0.000 0.810 157 A HN 0.419 nan 8.150 nan 0.000 0.448 158 D N -1.198 119.245 120.400 0.072 0.000 2.218 158 D HA -0.160 4.479 4.640 -0.001 0.000 0.204 158 D C 1.401 177.660 176.300 -0.067 0.000 0.976 158 D CA 0.812 54.788 54.000 -0.040 0.000 0.853 158 D CB -0.380 40.340 40.800 -0.134 0.000 0.939 158 D HN 0.763 nan 8.370 nan 0.000 0.481 159 W N 1.694 122.998 121.300 0.006 0.000 2.421 159 W HA -0.047 4.612 4.660 -0.001 0.000 0.270 159 W C 2.439 178.956 176.519 -0.003 0.000 1.233 159 W CA 0.906 58.257 57.345 0.010 0.000 1.226 159 W CB -0.323 29.151 29.460 0.023 0.000 1.121 159 W HN -0.060 nan 8.180 nan 0.000 0.579 160 A N 0.216 123.141 122.820 0.175 0.000 2.070 160 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 160 A C 1.825 179.419 177.584 0.018 0.000 1.159 160 A CA 1.229 53.323 52.037 0.095 0.000 0.656 160 A CB -0.362 18.675 19.000 0.062 0.000 0.800 160 A HN 0.269 nan 8.150 nan 0.000 0.453 161 K N -0.511 119.867 120.400 -0.037 0.000 2.358 161 K HA 0.258 4.578 4.320 -0.001 0.000 0.197 161 K C -0.535 175.971 176.600 -0.156 0.000 1.025 161 K CA 0.016 56.227 56.287 -0.126 0.000 1.104 161 K CB 0.681 33.100 32.500 -0.134 0.000 0.855 161 K HN 0.279 nan 8.250 nan 0.000 0.531 162 V N 1.763 121.624 119.914 -0.088 0.000 2.547 162 V HA 0.319 4.438 4.120 -0.001 0.000 0.299 162 V C -0.093 176.021 176.094 0.034 0.000 1.040 162 V CA -0.832 61.415 62.300 -0.088 0.000 0.913 162 V CB 2.063 33.752 31.823 -0.223 0.000 0.992 162 V HN -0.192 nan 8.190 nan 0.000 0.449 163 V N 5.044 124.980 119.914 0.036 0.000 2.709 163 V HA 0.539 4.659 4.120 -0.001 0.000 0.308 163 V C -0.786 175.370 176.094 0.103 0.000 1.062 163 V CA -0.590 61.776 62.300 0.110 0.000 0.901 163 V CB 2.131 34.046 31.823 0.152 0.000 1.003 163 V HN 0.573 nan 8.190 nan 0.000 0.425 164 I N 3.251 123.895 120.570 0.124 0.000 2.441 164 I HA 0.764 4.934 4.170 -0.001 0.000 0.295 164 I C 0.332 176.495 176.117 0.076 0.000 0.994 164 I CA -0.662 60.697 61.300 0.098 0.000 1.144 164 I CB 1.663 39.736 38.000 0.122 0.000 1.314 164 I HN 0.755 nan 8.210 nan 0.000 0.445 165 A N 6.279 129.131 122.820 0.054 0.000 2.318 165 A HA 0.522 4.842 4.320 -0.001 0.000 0.317 165 A C -1.381 176.214 177.584 0.017 0.000 1.159 165 A CA -0.515 51.548 52.037 0.045 0.000 0.799 165 A CB 0.746 19.770 19.000 0.041 0.000 1.194 165 A HN 0.562 nan 8.150 nan 0.000 0.479 166 Y N 2.066 122.309 120.300 -0.095 0.000 2.367 166 Y HA 0.460 5.010 4.550 -0.001 0.000 0.342 166 Y C -0.113 175.738 175.900 -0.082 0.000 0.979 166 Y CA -0.335 57.717 58.100 -0.079 0.000 1.161 166 Y CB 0.792 39.196 38.460 -0.094 0.000 1.155 166 Y HN 0.684 nan 8.280 nan 0.000 0.503 167 E N 8.756 128.503 120.200 -0.755 0.000 2.113 167 E HA 0.241 4.590 4.350 -0.001 0.000 0.273 167 E C -2.536 173.480 176.600 -0.974 0.000 0.924 167 E CA -2.364 53.580 56.400 -0.761 0.000 0.764 167 E CB 1.193 30.585 29.700 -0.513 0.000 1.104 167 E HN 0.455 nan 8.360 nan 0.000 0.406 168 P HA 0.016 nan 4.420 nan 0.000 0.238 168 P C 0.874 177.730 177.300 -0.740 0.000 1.794 168 P CA -0.005 62.603 63.100 -0.820 0.000 1.088 168 P CB 0.267 31.505 31.700 -0.770 0.000 1.923 169 V N 2.009 121.695 119.914 -0.380 0.000 2.380 169 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 169 V C 2.326 178.351 176.094 -0.115 0.000 1.063 169 V CA 1.900 64.070 62.300 -0.218 0.000 1.055 169 V CB -1.482 30.266 31.823 -0.125 0.000 0.657 169 V HN 0.536 nan 8.190 nan 0.000 0.455 170 W N 1.060 122.338 121.300 -0.038 0.000 2.387 170 W HA -0.026 4.633 4.660 -0.001 0.000 0.272 170 W C 1.755 178.279 176.519 0.008 0.000 1.224 170 W CA 1.160 58.504 57.345 -0.001 0.000 1.210 170 W CB -0.859 28.620 29.460 0.031 0.000 1.125 170 W HN 0.351 nan 8.180 nan 0.000 0.572 171 A N 0.369 122.924 122.820 -0.442 0.000 2.431 171 A HA 0.345 4.665 4.320 -0.001 0.000 0.239 171 A C 0.538 177.966 177.584 -0.260 0.000 1.230 171 A CA -0.331 51.457 52.037 -0.416 0.000 0.928 171 A CB -0.379 18.060 19.000 -0.935 0.000 1.006 171 A HN 0.158 nan 8.150 nan 0.000 0.520 172 I N 0.417 120.853 120.570 -0.224 0.000 2.291 172 I HA 0.449 4.619 4.170 -0.001 0.000 0.290 172 I C 1.315 177.388 176.117 -0.074 0.000 1.050 172 I CA 0.315 61.525 61.300 -0.151 0.000 1.245 172 I CB 0.823 38.718 38.000 -0.176 0.000 1.405 172 I HN 0.332 nan 8.210 nan 0.000 0.478 173 G N 4.060 112.834 108.800 -0.043 0.000 2.148 173 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.254 173 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.254 173 G C 0.765 175.667 174.900 0.005 0.000 0.981 173 G CA 0.733 45.827 45.100 -0.011 0.000 0.670 173 G HN 0.687 nan 8.290 nan 0.000 0.528 174 T N -2.774 111.785 114.554 0.008 0.000 3.040 174 T HA 0.453 4.802 4.350 -0.001 0.000 0.250 174 T C 2.334 177.060 174.700 0.043 0.000 1.058 174 T CA 1.463 63.584 62.100 0.036 0.000 0.988 174 T CB 0.494 69.404 68.868 0.069 0.000 0.993 174 T HN 2.111 nan 8.240 nan 0.000 0.519 175 G N 1.036 109.854 108.800 0.031 0.000 2.189 175 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.267 175 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.267 175 G C 0.023 174.958 174.900 0.058 0.000 0.975 175 G CA 0.356 45.478 45.100 0.037 0.000 0.644 175 G HN 0.675 nan 8.290 nan 0.000 0.537 176 K N -0.402 120.046 120.400 0.079 0.000 2.098 176 K HA 0.739 5.058 4.320 -0.001 0.000 0.261 176 K C 0.020 176.673 176.600 0.089 0.000 0.987 176 K CA -0.498 55.871 56.287 0.138 0.000 0.916 176 K CB 1.824 34.481 32.500 0.262 0.000 1.039 176 K HN 0.130 nan 8.250 nan 0.000 0.455 177 V N 2.084 122.078 119.914 0.134 0.000 2.540 177 V HA 0.612 4.731 4.120 -0.001 0.000 0.302 177 V C -0.669 175.515 176.094 0.150 0.000 1.035 177 V CA -1.149 61.200 62.300 0.082 0.000 0.873 177 V CB 1.693 33.561 31.823 0.075 0.000 0.992 177 V HN 0.878 nan 8.190 nan 0.000 0.428 178 A N 3.467 126.313 122.820 0.043 0.000 2.327 178 A HA 0.759 5.079 4.320 -0.001 0.000 0.283 178 A C 0.439 178.122 177.584 0.165 0.000 1.127 178 A CA -0.125 52.020 52.037 0.180 0.000 0.810 178 A CB 0.680 19.696 19.000 0.027 0.000 1.066 178 A HN 0.963 nan 8.150 nan 0.000 0.492 179 T N 0.020 114.688 114.554 0.189 0.000 2.943 179 T HA 0.548 4.898 4.350 -0.001 0.000 0.284 179 T C -2.085 172.641 174.700 0.042 0.000 1.015 179 T CA -1.790 60.367 62.100 0.094 0.000 1.042 179 T CB 1.258 70.176 68.868 0.082 0.000 1.055 179 T HN 0.266 nan 8.240 nan 0.000 0.500 180 P HA -0.115 nan 4.420 nan 0.000 0.216 180 P C 1.463 178.721 177.300 -0.069 0.000 1.150 180 P CA 1.110 64.158 63.100 -0.087 0.000 0.843 180 P CB 0.032 31.691 31.700 -0.068 0.000 0.787 181 Q N -0.326 119.461 119.800 -0.021 0.000 2.050 181 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 181 Q C 2.330 178.338 176.000 0.014 0.000 0.980 181 Q CA 1.657 57.452 55.803 -0.012 0.000 0.840 181 Q CB -1.005 27.735 28.738 0.003 0.000 0.898 181 Q HN 0.405 nan 8.270 nan 0.000 0.424 182 Q N -0.227 119.618 119.800 0.075 0.000 2.084 182 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 182 Q C 2.111 178.213 176.000 0.170 0.000 0.978 182 Q CA 1.355 57.248 55.803 0.149 0.000 0.844 182 Q CB -0.333 28.584 28.738 0.299 0.000 0.898 182 Q HN 0.451 nan 8.270 nan 0.000 0.426 183 A N 0.943 123.837 122.820 0.123 0.000 1.908 183 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 183 A C 2.077 179.628 177.584 -0.056 0.000 1.181 183 A CA 1.864 53.945 52.037 0.073 0.000 0.627 183 A CB -0.622 18.154 19.000 -0.372 0.000 0.818 183 A HN 0.329 nan 8.150 nan 0.000 0.445 184 Q N 0.435 120.160 119.800 -0.126 0.000 2.084 184 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 184 Q C 2.006 177.982 176.000 -0.040 0.000 0.978 184 Q CA 2.222 57.947 55.803 -0.129 0.000 0.844 184 Q CB -0.396 28.270 28.738 -0.119 0.000 0.898 184 Q HN 0.757 nan 8.270 nan 0.000 0.426 185 E N -0.211 119.978 120.200 -0.018 0.000 2.106 185 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 185 E C 1.648 178.229 176.600 -0.033 0.000 0.984 185 E CA 1.379 57.769 56.400 -0.016 0.000 0.806 185 E CB -0.311 29.383 29.700 -0.011 0.000 0.750 185 E HN 0.403 nan 8.360 nan 0.000 0.458 186 A N 1.380 124.160 122.820 -0.066 0.000 1.898 186 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 186 A C 2.090 179.584 177.584 -0.151 0.000 1.181 186 A CA 1.387 53.272 52.037 -0.253 0.000 0.620 186 A CB -0.966 17.555 19.000 -0.799 0.000 0.819 186 A HN 0.432 nan 8.150 nan 0.000 0.442 187 H N -0.722 118.240 119.070 -0.179 0.000 2.389 187 H HA -0.051 4.505 4.556 -0.001 0.000 0.299 187 H C 2.540 177.845 175.328 -0.038 0.000 1.081 187 H CA 0.890 56.898 56.048 -0.066 0.000 1.345 187 H CB 0.001 29.763 29.762 -0.001 0.000 1.393 187 H HN 0.564 nan 8.280 nan 0.000 0.520 188 A N 1.286 124.156 122.820 0.083 0.000 1.933 188 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 188 A C 2.383 179.985 177.584 0.032 0.000 1.175 188 A CA 1.102 53.161 52.037 0.037 0.000 0.628 188 A CB -0.636 18.369 19.000 0.008 0.000 0.814 188 A HN 0.274 nan 8.150 nan 0.000 0.444 189 L N -0.091 121.142 121.223 0.017 0.000 2.046 189 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 189 L C 2.233 179.145 176.870 0.070 0.000 1.077 189 L CA 1.794 56.651 54.840 0.028 0.000 0.747 189 L CB -0.417 41.634 42.059 -0.014 0.000 0.896 189 L HN 0.443 nan 8.230 nan 0.000 0.432 190 I N -0.881 119.713 120.570 0.041 0.000 2.142 190 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 190 I C 2.731 178.931 176.117 0.139 0.000 1.078 190 I CA 1.536 62.885 61.300 0.082 0.000 1.343 190 I CB -0.401 37.611 38.000 0.020 0.000 1.046 190 I HN 0.229 nan 8.210 nan 0.000 0.405 191 R N 0.577 121.127 120.500 0.083 0.000 2.096 191 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 191 R C 2.389 178.707 176.300 0.030 0.000 1.127 191 R CA 1.673 57.804 56.100 0.052 0.000 0.968 191 R CB -0.044 30.277 30.300 0.035 0.000 0.861 191 R HN 0.286 nan 8.270 nan 0.000 0.440 192 S N -0.174 115.553 115.700 0.045 0.000 2.383 192 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 192 S C 1.186 175.786 174.600 -0.000 0.000 1.026 192 S CA 1.208 59.414 58.200 0.011 0.000 0.981 192 S CB -0.403 62.810 63.200 0.021 0.000 0.818 192 S HN 0.552 nan 8.310 nan 0.000 0.472 193 W N 2.551 123.819 121.300 -0.054 0.000 2.355 193 W HA -0.175 4.484 4.660 -0.000 0.000 0.309 193 W C 1.916 178.381 176.519 -0.091 0.000 1.206 193 W CA 1.176 58.490 57.345 -0.052 0.000 1.284 193 W CB -0.447 28.997 29.460 -0.026 0.000 1.145 193 W HN 0.010 nan 8.180 nan 0.000 0.502 194 V N -0.016 119.905 119.914 0.012 0.000 2.343 194 V HA -0.335 3.784 4.120 -0.001 0.000 0.247 194 V C 2.420 178.293 176.094 -0.369 0.000 1.051 194 V CA 2.114 64.271 62.300 -0.239 0.000 1.036 194 V CB -1.480 30.200 31.823 -0.239 0.000 0.654 194 V HN 0.316 nan 8.190 nan 0.000 0.451 195 S N 0.578 116.131 115.700 -0.245 0.000 2.348 195 S HA -0.195 4.275 4.470 -0.001 0.000 0.221 195 S C 2.316 176.762 174.600 -0.256 0.000 1.033 195 S CA 2.094 60.165 58.200 -0.215 0.000 1.010 195 S CB -0.350 62.769 63.200 -0.135 0.000 0.891 195 S HN 0.829 nan 8.310 nan 0.000 0.442 196 S N 0.432 115.955 115.700 -0.296 0.000 2.368 196 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 196 S C 1.862 176.224 174.600 -0.396 0.000 1.029 196 S CA 0.933 58.951 58.200 -0.303 0.000 0.988 196 S CB -0.404 62.635 63.200 -0.268 0.000 0.838 196 S HN 0.309 nan 8.310 nan 0.000 0.462 197 K N 0.563 120.575 120.400 -0.648 0.000 2.128 197 K HA 0.336 4.655 4.320 -0.001 0.000 0.202 197 K C 1.788 178.101 176.600 -0.478 0.000 1.050 197 K CA 0.788 56.649 56.287 -0.709 0.000 0.966 197 K CB -0.150 31.456 32.500 -1.491 0.000 0.759 197 K HN 0.363 nan 8.250 nan 0.000 0.454 198 I N -1.801 118.478 120.570 -0.484 0.000 2.947 198 I HA 0.301 4.471 4.170 -0.001 0.000 0.263 198 I C 0.784 176.733 176.117 -0.279 0.000 1.130 198 I CA 0.668 61.749 61.300 -0.366 0.000 1.448 198 I CB -0.527 37.136 38.000 -0.561 0.000 1.222 198 I HN 0.106 nan 8.210 nan 0.000 0.453 199 G N 0.069 108.699 108.800 -0.284 0.000 2.322 199 G HA2 0.317 4.276 3.960 -0.001 0.000 0.289 199 G HA3 0.317 4.276 3.960 -0.001 0.000 0.289 199 G C 0.226 175.017 174.900 -0.182 0.000 1.687 199 G CA -0.180 44.801 45.100 -0.198 0.000 0.944 199 G HN 0.200 nan 8.290 nan 0.000 0.718 200 A N 0.707 123.447 122.820 -0.133 0.000 2.067 200 A HA 0.103 4.422 4.320 -0.001 0.000 0.219 200 A C 2.069 179.600 177.584 -0.089 0.000 1.158 200 A CA 2.435 54.408 52.037 -0.106 0.000 0.661 200 A CB -0.399 18.552 19.000 -0.083 0.000 0.801 200 A HN 0.963 nan 8.150 nan 0.000 0.452 201 D N 0.250 120.599 120.400 -0.085 0.000 2.084 201 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 201 D C 1.745 178.003 176.300 -0.069 0.000 0.985 201 D CA 1.581 55.544 54.000 -0.062 0.000 0.826 201 D CB -1.216 39.556 40.800 -0.048 0.000 0.978 201 D HN 0.186 nan 8.370 nan 0.000 0.456 202 V N 1.499 121.344 119.914 -0.115 0.000 2.287 202 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 202 V C 2.842 178.848 176.094 -0.145 0.000 1.053 202 V CA 2.155 64.365 62.300 -0.149 0.000 1.027 202 V CB -1.133 30.494 31.823 -0.328 0.000 0.646 202 V HN 0.413 nan 8.190 nan 0.000 0.447 203 A N 0.373 123.089 122.820 -0.173 0.000 1.940 203 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 203 A C 2.360 179.909 177.584 -0.058 0.000 1.176 203 A CA 2.038 53.998 52.037 -0.129 0.000 0.631 203 A CB -1.070 17.848 19.000 -0.138 0.000 0.814 203 A HN 0.565 nan 8.150 nan 0.000 0.446 204 G N -1.244 107.528 108.800 -0.047 0.000 2.464 204 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.217 204 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.217 204 G C 1.388 176.289 174.900 0.002 0.000 1.138 204 G CA 0.869 45.957 45.100 -0.020 0.000 0.793 204 G HN 0.586 nan 8.290 nan 0.000 0.539 205 E N -0.849 119.356 120.200 0.008 0.000 2.299 205 E HA 0.138 4.487 4.350 -0.001 0.000 0.193 205 E C 0.637 177.275 176.600 0.063 0.000 0.998 205 E CA -0.516 55.906 56.400 0.036 0.000 0.851 205 E CB 0.055 29.779 29.700 0.041 0.000 0.795 205 E HN 0.272 nan 8.360 nan 0.000 0.492 206 L N 2.041 123.302 121.223 0.065 0.000 2.559 206 L HA 0.023 4.362 4.340 -0.001 0.000 0.274 206 L C -0.417 176.519 176.870 0.110 0.000 1.205 206 L CA 0.455 55.360 54.840 0.109 0.000 0.907 206 L CB 0.354 42.470 42.059 0.094 0.000 1.153 206 L HN -0.159 nan 8.230 nan 0.000 0.490 207 R N 5.597 126.176 120.500 0.132 0.000 2.357 207 R HA 0.574 4.914 4.340 -0.001 0.000 0.296 207 R C -0.839 175.543 176.300 0.137 0.000 1.052 207 R CA -0.019 56.159 56.100 0.130 0.000 0.988 207 R CB 0.673 31.057 30.300 0.141 0.000 1.025 207 R HN 0.604 nan 8.270 nan 0.000 0.469 208 I N 5.031 125.684 120.570 0.138 0.000 2.448 208 I HA 0.272 4.441 4.170 -0.001 0.000 0.281 208 I C -0.574 175.664 176.117 0.202 0.000 1.027 208 I CA -0.551 60.820 61.300 0.118 0.000 1.111 208 I CB 0.962 39.007 38.000 0.074 0.000 1.236 208 I HN 0.262 nan 8.210 nan 0.000 0.452 209 L N 5.191 126.516 121.223 0.170 0.000 2.357 209 L HA 0.418 4.758 4.340 -0.001 0.000 0.273 209 L C -0.586 176.518 176.870 0.389 0.000 1.080 209 L CA -0.861 54.118 54.840 0.232 0.000 0.803 209 L CB 0.703 42.859 42.059 0.161 0.000 1.174 209 L HN 0.430 nan 8.230 nan 0.000 0.443 210 Y N 0.620 121.142 120.300 0.370 0.000 2.308 210 Y HA 0.508 5.057 4.550 -0.001 0.000 0.329 210 Y C 0.679 176.786 175.900 0.344 0.000 1.111 210 Y CA -0.957 57.434 58.100 0.484 0.000 1.179 210 Y CB 1.800 40.568 38.460 0.515 0.000 1.201 210 Y HN 0.578 nan 8.280 nan 0.000 0.483 211 G N 3.737 112.248 108.800 -0.483 0.000 3.993 211 G HA2 0.358 4.317 3.960 -0.001 0.000 0.294 211 G HA3 0.358 4.317 3.960 -0.001 0.000 0.294 211 G C 0.380 174.922 174.900 -0.597 0.000 1.043 211 G CA 0.109 44.967 45.100 -0.404 0.000 0.839 211 G HN 1.036 nan 8.290 nan 0.000 0.516 212 G N 0.421 108.568 108.800 -1.088 0.000 2.546 212 G HA2 0.389 4.348 3.960 -0.001 0.000 0.239 212 G HA3 0.389 4.348 3.960 -0.001 0.000 0.239 212 G C 0.105 174.868 174.900 -0.229 0.000 1.476 212 G CA -0.243 44.506 45.100 -0.585 0.000 1.064 212 G HN 0.218 nan 8.290 nan 0.000 0.561 213 S N -0.024 115.649 115.700 -0.046 0.000 2.405 213 S HA 0.358 4.828 4.470 -0.001 0.000 0.291 213 S C -0.046 174.599 174.600 0.075 0.000 1.137 213 S CA -0.404 57.803 58.200 0.011 0.000 1.061 213 S CB 0.690 63.892 63.200 0.004 0.000 1.001 213 S HN 0.908 nan 8.310 nan 0.000 0.507 214 V N 3.705 123.633 119.914 0.024 0.000 2.495 214 V HA 0.781 4.901 4.120 -0.001 0.000 0.298 214 V C -0.633 175.419 176.094 -0.071 0.000 1.031 214 V CA -0.817 61.443 62.300 -0.066 0.000 0.871 214 V CB 1.488 33.136 31.823 -0.291 0.000 0.988 214 V HN 0.894 nan 8.190 nan 0.000 0.432 215 N N 3.875 122.529 118.700 -0.077 0.000 2.890 215 N HA 0.685 5.425 4.740 -0.001 0.000 0.317 215 N C 0.853 176.321 175.510 -0.070 0.000 1.355 215 N CA -0.267 52.759 53.050 -0.040 0.000 0.803 215 N CB 1.404 39.885 38.487 -0.011 0.000 1.465 215 N HN 0.604 nan 8.380 nan 0.000 0.591 216 G N -1.208 107.574 108.800 -0.030 0.000 2.650 216 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.214 216 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.214 216 G C 0.926 175.806 174.900 -0.032 0.000 1.136 216 G CA 0.245 45.323 45.100 -0.037 0.000 0.789 216 G HN 0.452 nan 8.290 nan 0.000 0.536 217 K N 1.066 121.452 120.400 -0.024 0.000 2.021 217 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 217 K C 2.126 178.714 176.600 -0.020 0.000 1.047 217 K CA 1.331 57.609 56.287 -0.015 0.000 0.943 217 K CB -0.116 32.381 32.500 -0.006 0.000 0.725 217 K HN 0.391 nan 8.250 nan 0.000 0.439 218 N N 0.894 119.575 118.700 -0.031 0.000 2.412 218 N HA 0.003 4.743 4.740 -0.001 0.000 0.184 218 N C 1.390 176.871 175.510 -0.048 0.000 1.101 218 N CA 0.797 53.830 53.050 -0.028 0.000 0.881 218 N CB -0.067 38.409 38.487 -0.019 0.000 0.969 218 N HN 0.034 nan 8.380 nan 0.000 0.459 219 A N 1.370 124.126 122.820 -0.106 0.000 1.908 219 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 219 A C 2.317 179.963 177.584 0.102 0.000 1.181 219 A CA 1.092 53.027 52.037 -0.170 0.000 0.627 219 A CB -0.542 18.248 19.000 -0.349 0.000 0.818 219 A HN 0.175 nan 8.150 nan 0.000 0.445 220 R N -0.382 120.170 120.500 0.088 0.000 2.073 220 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 220 R C 2.606 178.992 176.300 0.142 0.000 1.134 220 R CA 2.188 58.372 56.100 0.140 0.000 0.952 220 R CB -1.146 29.194 30.300 0.068 0.000 0.850 220 R HN 0.780 nan 8.270 nan 0.000 0.433 221 T N -0.718 113.882 114.554 0.077 0.000 2.720 221 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 221 T C 2.230 176.958 174.700 0.047 0.000 1.037 221 T CA 1.235 63.362 62.100 0.044 0.000 1.144 221 T CB -0.444 68.433 68.868 0.016 0.000 0.864 221 T HN 0.160 nan 8.240 nan 0.000 0.444 222 L N -0.785 120.492 121.223 0.090 0.000 2.017 222 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 222 L C 2.652 179.618 176.870 0.159 0.000 1.073 222 L CA 1.713 56.615 54.840 0.102 0.000 0.745 222 L CB -0.706 41.462 42.059 0.182 0.000 0.894 222 L HN 0.232 nan 8.230 nan 0.000 0.432 223 Y N 0.753 121.187 120.300 0.223 0.000 2.274 223 Y HA -0.279 4.270 4.550 -0.001 0.000 0.290 223 Y C 2.578 178.475 175.900 -0.005 0.000 1.145 223 Y CA 1.438 59.588 58.100 0.083 0.000 1.203 223 Y CB -0.260 38.281 38.460 0.135 0.000 0.984 223 Y HN 0.232 nan 8.280 nan 0.000 0.533 224 Q N -0.029 119.741 119.800 -0.050 0.000 2.297 224 Q HA -0.172 4.167 4.340 -0.001 0.000 0.208 224 Q C 0.375 176.271 176.000 -0.175 0.000 0.981 224 Q CA 0.615 56.355 55.803 -0.106 0.000 0.876 224 Q CB -0.094 28.629 28.738 -0.025 0.000 0.921 224 Q HN 0.445 nan 8.270 nan 0.000 0.446 225 Q N 0.289 119.973 119.800 -0.192 0.000 2.392 225 Q HA -0.001 4.338 4.340 -0.001 0.000 0.262 225 Q C 0.631 176.494 176.000 -0.227 0.000 1.003 225 Q CA 0.223 55.913 55.803 -0.189 0.000 0.888 225 Q CB 0.607 29.226 28.738 -0.198 0.000 1.260 225 Q HN 0.240 nan 8.270 nan 0.000 0.435 226 R N 2.001 122.404 120.500 -0.162 0.000 2.112 226 R HA -0.197 4.143 4.340 -0.001 0.000 0.242 226 R C 0.315 176.536 176.300 -0.131 0.000 1.137 226 R CA 2.039 58.059 56.100 -0.134 0.000 0.944 226 R CB 0.241 30.489 30.300 -0.085 0.000 0.857 226 R HN 0.626 nan 8.270 nan 0.000 0.435 227 D N -0.056 120.276 120.400 -0.113 0.000 2.363 227 D HA 0.069 4.708 4.640 -0.001 0.000 0.214 227 D C -0.528 175.771 176.300 -0.001 0.000 1.093 227 D CA 0.092 54.072 54.000 -0.034 0.000 0.837 227 D CB 0.781 41.604 40.800 0.037 0.000 0.948 227 D HN 0.011 nan 8.370 nan 0.000 0.507 228 V N 1.960 121.761 119.914 -0.189 0.000 2.408 228 V HA 0.084 4.203 4.120 -0.001 0.000 0.267 228 V C 0.666 176.660 176.094 -0.166 0.000 1.047 228 V CA -0.166 62.019 62.300 -0.193 0.000 0.937 228 V CB 0.840 32.467 31.823 -0.327 0.000 0.999 228 V HN 0.020 nan 8.190 nan 0.000 0.472 229 N N 3.608 122.323 118.700 0.025 0.000 2.251 229 N HA 0.499 5.238 4.740 -0.001 0.000 0.217 229 N C 0.516 176.084 175.510 0.097 0.000 1.124 229 N CA 0.417 53.518 53.050 0.084 0.000 0.843 229 N CB 0.940 39.489 38.487 0.103 0.000 1.024 229 N HN 0.933 nan 8.380 nan 0.000 0.501 230 G N -0.084 108.636 108.800 -0.135 0.000 2.325 230 G HA2 0.118 4.077 3.960 -0.001 0.000 0.285 230 G HA3 0.118 4.077 3.960 -0.001 0.000 0.285 230 G C -1.924 172.542 174.900 -0.723 0.000 1.303 230 G CA -1.067 43.749 45.100 -0.473 0.000 0.970 230 G HN 0.029 nan 8.290 nan 0.000 0.490 231 F N -0.956 119.116 119.950 0.203 0.000 2.588 231 F HA 0.726 5.252 4.527 -0.001 0.000 0.310 231 F C -0.176 175.715 175.800 0.152 0.000 1.082 231 F CA -0.905 57.218 58.000 0.205 0.000 0.929 231 F CB 2.227 41.349 39.000 0.203 0.000 1.254 231 F HN 0.448 nan 8.300 nan 0.000 0.455 232 L N 3.780 125.184 121.223 0.301 0.000 2.297 232 L HA 0.641 4.981 4.340 -0.001 0.000 0.277 232 L C -1.033 175.937 176.870 0.166 0.000 1.040 232 L CA -0.386 54.565 54.840 0.186 0.000 0.867 232 L CB 0.433 42.565 42.059 0.121 0.000 1.244 232 L HN 0.405 nan 8.230 nan 0.000 0.433 233 V N 4.677 124.705 119.914 0.190 0.000 2.509 233 V HA 0.662 4.782 4.120 -0.001 0.000 0.284 233 V C 0.964 177.115 176.094 0.096 0.000 1.047 233 V CA 0.082 62.481 62.300 0.165 0.000 0.952 233 V CB 0.848 32.838 31.823 0.278 0.000 0.988 233 V HN 0.780 nan 8.190 nan 0.000 0.469 234 G N 2.615 111.465 108.800 0.083 0.000 3.199 234 G HA2 0.349 4.309 3.960 -0.001 0.000 0.184 234 G HA3 0.349 4.309 3.960 -0.001 0.000 0.184 234 G C 1.367 176.316 174.900 0.081 0.000 1.974 234 G CA 0.405 45.548 45.100 0.072 0.000 0.885 234 G HN 0.943 nan 8.290 nan 0.000 0.575 235 G N 0.905 109.742 108.800 0.062 0.000 2.624 235 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.221 235 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.221 235 G C 1.962 176.907 174.900 0.075 0.000 1.169 235 G CA 2.174 47.307 45.100 0.055 0.000 0.771 235 G HN 0.968 nan 8.290 nan 0.000 0.598 236 A N 0.779 123.658 122.820 0.098 0.000 2.121 236 A HA 0.127 4.447 4.320 -0.001 0.000 0.218 236 A C 2.578 180.290 177.584 0.214 0.000 1.154 236 A CA 2.031 54.152 52.037 0.139 0.000 0.679 236 A CB -0.474 18.609 19.000 0.140 0.000 0.795 236 A HN 0.818 nan 8.150 nan 0.000 0.458 237 S N -0.425 115.377 115.700 0.170 0.000 2.515 237 S HA 0.062 4.532 4.470 -0.001 0.000 0.231 237 S C 1.359 176.118 174.600 0.265 0.000 0.987 237 S CA 0.861 59.103 58.200 0.070 0.000 0.936 237 S CB -0.449 62.628 63.200 -0.204 0.000 0.766 237 S HN 0.481 nan 8.310 nan 0.000 0.528 238 L N -0.075 121.226 121.223 0.130 0.000 2.592 238 L HA 0.309 4.648 4.340 -0.001 0.000 0.227 238 L C 0.542 177.393 176.870 -0.031 0.000 1.127 238 L CA 0.216 55.014 54.840 -0.069 0.000 0.884 238 L CB -0.062 41.906 42.059 -0.152 0.000 1.065 238 L HN 0.167 nan 8.230 nan 0.000 0.457 239 K N -0.306 120.152 120.400 0.096 0.000 2.221 239 K HA 0.333 4.652 4.320 -0.001 0.000 0.243 239 K C -1.791 174.928 176.600 0.199 0.000 0.968 239 K CA -1.924 54.420 56.287 0.096 0.000 0.846 239 K CB 1.316 33.867 32.500 0.084 0.000 1.141 239 K HN -0.393 nan 8.250 nan 0.000 0.434 240 P HA -0.239 nan 4.420 nan 0.000 0.218 240 P C 0.952 178.392 177.300 0.232 0.000 1.146 240 P CA 1.246 64.461 63.100 0.191 0.000 0.813 240 P CB 0.205 31.967 31.700 0.102 0.000 0.778 241 E N -1.209 119.100 120.200 0.183 0.000 2.284 241 E HA -0.247 4.102 4.350 -0.001 0.000 0.200 241 E C 1.656 178.370 176.600 0.191 0.000 1.008 241 E CA 0.637 57.127 56.400 0.150 0.000 0.829 241 E CB -0.628 29.140 29.700 0.112 0.000 0.744 241 E HN 0.124 nan 8.360 nan 0.000 0.491 242 F N 0.589 120.631 119.950 0.153 0.000 2.192 242 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 242 F C 1.977 177.823 175.800 0.077 0.000 1.079 242 F CA 1.200 59.284 58.000 0.141 0.000 1.303 242 F CB -0.363 38.796 39.000 0.265 0.000 1.024 242 F HN -0.091 nan 8.300 nan 0.000 0.494 243 V N 0.520 120.468 119.914 0.057 0.000 2.332 243 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 243 V C 2.134 178.170 176.094 -0.097 0.000 1.055 243 V CA 2.345 64.622 62.300 -0.037 0.000 1.038 243 V CB -0.669 31.225 31.823 0.119 0.000 0.651 243 V HN 0.300 nan 8.190 nan 0.000 0.450 244 D N -0.173 120.201 120.400 -0.044 0.000 2.144 244 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 244 D C 2.035 178.273 176.300 -0.103 0.000 0.984 244 D CA 1.392 55.361 54.000 -0.051 0.000 0.834 244 D CB -0.145 40.646 40.800 -0.015 0.000 0.955 244 D HN 0.436 nan 8.370 nan 0.000 0.465 245 I N 0.675 121.145 120.570 -0.167 0.000 2.252 245 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 245 I C 2.426 178.411 176.117 -0.220 0.000 1.102 245 I CA 0.682 61.860 61.300 -0.204 0.000 1.385 245 I CB -0.157 37.713 38.000 -0.218 0.000 1.064 245 I HN -0.084 nan 8.210 nan 0.000 0.414 246 I N 0.791 121.116 120.570 -0.408 0.000 2.226 246 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 246 I C 2.405 178.447 176.117 -0.124 0.000 1.100 246 I CA 1.558 62.651 61.300 -0.345 0.000 1.374 246 I CB -0.344 37.366 38.000 -0.483 0.000 1.057 246 I HN 0.128 nan 8.210 nan 0.000 0.413 247 K N 0.798 121.141 120.400 -0.096 0.000 2.148 247 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 247 K C 2.121 178.657 176.600 -0.107 0.000 1.050 247 K CA 1.221 57.482 56.287 -0.042 0.000 0.942 247 K CB -0.227 32.251 32.500 -0.036 0.000 0.724 247 K HN 0.309 nan 8.250 nan 0.000 0.446 248 A N 1.091 123.855 122.820 -0.094 0.000 2.178 248 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 248 A C 1.888 179.329 177.584 -0.237 0.000 1.157 248 A CA 1.743 53.737 52.037 -0.071 0.000 0.689 248 A CB -0.757 18.259 19.000 0.027 0.000 0.787 248 A HN 0.428 nan 8.150 nan 0.000 0.465 249 T N -2.364 111.932 114.554 -0.429 0.000 3.188 249 T HA 0.195 4.544 4.350 -0.001 0.000 0.250 249 T C 0.691 174.918 174.700 -0.788 0.000 1.077 249 T CA -0.247 61.214 62.100 -1.065 0.000 0.967 249 T CB -0.174 68.284 68.868 -0.684 0.000 1.006 249 T HN 0.538 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.418 119.800 -0.636 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 250 Q CA 0.000 55.404 55.803 -0.666 0.000 1.022 250 Q CB 0.000 28.421 28.738 -0.528 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481