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 1otc_1_B DATA FIRST_RESID 10 DATA SEQUENCE QQSAFKQLYT ELFNNEGDFS KVSSNLKKPL KCYVKESYPH FLVTDGYFFV DATA SEQUENCE APYFTKEAVN EFHAKFPNVN IVDLTDKVIV INNWSLELRR VNSAEVFTSY DATA SEQUENCE ANLEARLIVH SFKPNLQERL NPTRYPVNLF RDDEFKTTIQ HFRHTALQAA DATA SEQUENCE INKTVKGDNL VDISKVADAA GKKGKVDAGI VKASASKGDE FSDFSFKEGN DATA SEQUENCE TATLKIADIF VQE 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.943 176.000 -0.095 0.000 1.003 10 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 10 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 11 Q N 0.604 120.286 119.800 -0.197 0.000 2.311 11 Q HA 0.141 4.480 4.340 -0.001 0.000 0.203 11 Q C 0.038 175.863 176.000 -0.291 0.000 0.954 11 Q CA 0.743 56.388 55.803 -0.264 0.000 0.885 11 Q CB 0.556 29.030 28.738 -0.439 0.000 0.963 11 Q HN 0.478 nan 8.270 nan 0.000 0.471 12 S N -0.192 115.323 115.700 -0.310 0.000 2.416 12 S HA 0.379 4.848 4.470 -0.001 0.000 0.287 12 S C 0.809 175.419 174.600 0.017 0.000 1.139 12 S CA -0.257 57.896 58.200 -0.078 0.000 1.058 12 S CB 1.108 64.365 63.200 0.094 0.000 0.967 12 S HN 0.335 nan 8.310 nan 0.000 0.495 13 A N 6.069 128.912 122.820 0.039 0.000 1.933 13 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 13 A C 1.572 179.305 177.584 0.249 0.000 1.175 13 A CA 1.273 53.371 52.037 0.102 0.000 0.628 13 A CB -0.591 18.454 19.000 0.074 0.000 0.814 13 A HN 0.803 nan 8.150 nan 0.000 0.444 14 F N 0.017 119.944 119.950 -0.037 0.000 2.163 14 F HA -0.001 4.525 4.527 -0.001 0.000 0.297 14 F C 2.182 177.816 175.800 -0.278 0.000 1.094 14 F CA 1.191 59.100 58.000 -0.153 0.000 1.290 14 F CB -0.841 37.988 39.000 -0.285 0.000 1.017 14 F HN 0.264 nan 8.300 nan 0.000 0.483 15 K N 0.388 120.704 120.400 -0.140 0.000 2.148 15 K HA -0.208 4.111 4.320 -0.001 0.000 0.204 15 K C 2.134 178.654 176.600 -0.133 0.000 1.050 15 K CA 1.183 57.241 56.287 -0.382 0.000 0.942 15 K CB -0.096 32.159 32.500 -0.408 0.000 0.724 15 K HN 0.294 nan 8.250 nan 0.000 0.446 16 Q N 0.268 120.065 119.800 -0.005 0.000 2.083 16 Q HA -0.143 4.196 4.340 -0.001 0.000 0.198 16 Q C 2.066 178.132 176.000 0.109 0.000 0.969 16 Q CA 0.863 56.696 55.803 0.050 0.000 0.838 16 Q CB 0.032 28.805 28.738 0.058 0.000 0.900 16 Q HN 0.243 nan 8.270 nan 0.000 0.436 17 L N -0.086 121.233 121.223 0.160 0.000 1.976 17 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 17 L C 1.999 178.983 176.870 0.191 0.000 1.071 17 L CA 1.816 56.778 54.840 0.203 0.000 0.746 17 L CB -0.774 41.426 42.059 0.235 0.000 0.890 17 L HN 0.290 nan 8.230 nan 0.000 0.432 18 Y N -0.665 119.604 120.300 -0.052 0.000 2.274 18 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 18 Y C 2.621 178.710 175.900 0.315 0.000 1.145 18 Y CA 1.600 59.714 58.100 0.023 0.000 1.203 18 Y CB -1.303 36.966 38.460 -0.318 0.000 0.984 18 Y HN 0.206 nan 8.280 nan 0.000 0.533 19 T N -0.725 114.042 114.554 0.355 0.000 2.812 19 T HA -0.128 4.221 4.350 -0.001 0.000 0.264 19 T C 1.819 176.671 174.700 0.253 0.000 1.042 19 T CA 1.177 63.489 62.100 0.354 0.000 1.140 19 T CB -0.060 68.925 68.868 0.195 0.000 0.870 19 T HN 0.233 nan 8.240 nan 0.000 0.445 20 E N 0.842 121.149 120.200 0.178 0.000 2.077 20 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 20 E C 2.179 178.848 176.600 0.114 0.000 0.989 20 E CA 0.716 57.194 56.400 0.130 0.000 0.800 20 E CB -0.356 29.409 29.700 0.108 0.000 0.746 20 E HN 0.293 nan 8.360 nan 0.000 0.452 21 L N -0.112 121.163 121.223 0.087 0.000 2.017 21 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 21 L C 2.197 179.001 176.870 -0.111 0.000 1.073 21 L CA 1.546 56.361 54.840 -0.041 0.000 0.745 21 L CB -0.610 41.333 42.059 -0.192 0.000 0.894 21 L HN 0.011 nan 8.230 nan 0.000 0.432 22 F N -0.039 119.877 119.950 -0.056 0.000 2.234 22 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 22 F C 2.032 177.898 175.800 0.110 0.000 1.087 22 F CA 1.148 59.060 58.000 -0.145 0.000 1.340 22 F CB -0.564 38.322 39.000 -0.190 0.000 1.031 22 F HN 0.233 nan 8.300 nan 0.000 0.500 23 N N -0.251 118.626 118.700 0.294 0.000 2.521 23 N HA -0.056 4.683 4.740 -0.001 0.000 0.188 23 N C 0.256 175.893 175.510 0.213 0.000 1.146 23 N CA 0.495 53.702 53.050 0.260 0.000 0.893 23 N CB -0.309 38.279 38.487 0.167 0.000 0.975 23 N HN 0.236 nan 8.380 nan 0.000 0.451 24 N N 0.482 119.291 118.700 0.181 0.000 2.365 24 N HA 0.061 4.800 4.740 -0.001 0.000 0.257 24 N C -0.663 174.941 175.510 0.155 0.000 1.287 24 N CA 0.001 53.133 53.050 0.138 0.000 0.882 24 N CB 0.633 39.168 38.487 0.080 0.000 1.250 24 N HN 0.148 nan 8.380 nan 0.000 0.507 25 E N -0.367 119.995 120.200 0.269 0.000 2.791 25 E HA -0.240 4.109 4.350 -0.001 0.000 0.271 25 E C 0.613 177.312 176.600 0.165 0.000 1.044 25 E CA 0.497 57.114 56.400 0.362 0.000 0.814 25 E CB -1.563 28.310 29.700 0.288 0.000 1.400 25 E HN 0.511 nan 8.360 nan 0.000 0.423 26 G N 0.367 109.118 108.800 -0.081 0.000 2.148 26 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.254 26 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.254 26 G C -0.187 174.688 174.900 -0.043 0.000 0.981 26 G CA 0.284 45.248 45.100 -0.226 0.000 0.670 26 G HN 0.384 nan 8.290 nan 0.000 0.528 27 D N -0.349 120.072 120.400 0.035 0.000 2.365 27 D HA 0.348 4.987 4.640 -0.001 0.000 0.237 27 D C 0.998 177.354 176.300 0.093 0.000 1.190 27 D CA -0.615 53.427 54.000 0.070 0.000 0.867 27 D CB 0.237 41.076 40.800 0.065 0.000 1.050 27 D HN 0.017 nan 8.370 nan 0.000 0.491 28 F N 2.544 122.463 119.950 -0.052 0.000 2.451 28 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 28 F C 1.997 177.773 175.800 -0.040 0.000 1.101 28 F CA 0.837 58.805 58.000 -0.052 0.000 1.436 28 F CB 0.219 39.184 39.000 -0.059 0.000 1.074 28 F HN 0.214 nan 8.300 nan 0.000 0.553 29 S N -0.042 115.614 115.700 -0.074 0.000 2.377 29 S HA -0.114 4.355 4.470 -0.001 0.000 0.223 29 S C 1.870 176.385 174.600 -0.142 0.000 1.030 29 S CA 0.910 59.023 58.200 -0.145 0.000 0.970 29 S CB -0.147 63.023 63.200 -0.050 0.000 0.830 29 S HN 0.360 nan 8.310 nan 0.000 0.473 30 K N 1.527 121.884 120.400 -0.071 0.000 2.211 30 K HA -0.001 4.319 4.320 -0.001 0.000 0.203 30 K C 0.742 177.305 176.600 -0.061 0.000 1.050 30 K CA 0.477 56.737 56.287 -0.044 0.000 0.945 30 K CB -0.426 32.076 32.500 0.004 0.000 0.732 30 K HN 0.409 nan 8.250 nan 0.000 0.451 31 V N 1.176 121.030 119.914 -0.100 0.000 2.655 31 V HA 0.034 4.154 4.120 -0.001 0.000 0.300 31 V C 0.367 176.386 176.094 -0.125 0.000 1.044 31 V CA -1.087 61.162 62.300 -0.085 0.000 1.095 31 V CB 0.982 32.767 31.823 -0.064 0.000 0.952 31 V HN 0.260 nan 8.190 nan 0.000 0.485 32 S N 3.426 119.091 115.700 -0.057 0.000 2.593 32 S HA -0.021 4.449 4.470 -0.001 0.000 0.300 32 S C 1.229 175.780 174.600 -0.081 0.000 1.267 32 S CA 0.182 58.352 58.200 -0.050 0.000 1.065 32 S CB 0.392 63.588 63.200 -0.007 0.000 0.807 32 S HN 1.915 nan 8.310 nan 0.000 0.499 33 S N 2.141 117.788 115.700 -0.089 0.000 2.603 33 S HA -0.062 4.408 4.470 -0.001 0.000 0.229 33 S C 1.040 175.615 174.600 -0.042 0.000 0.972 33 S CA 0.137 58.275 58.200 -0.102 0.000 0.935 33 S CB -0.529 62.614 63.200 -0.095 0.000 0.769 33 S HN 0.772 nan 8.310 nan 0.000 0.536 34 N N 2.064 120.760 118.700 -0.006 0.000 2.333 34 N HA 0.130 4.869 4.740 -0.001 0.000 0.178 34 N C 1.337 176.894 175.510 0.078 0.000 1.018 34 N CA 0.773 53.842 53.050 0.032 0.000 0.882 34 N CB -0.403 38.105 38.487 0.035 0.000 0.984 34 N HN 0.461 nan 8.380 nan 0.000 0.434 35 L N 0.704 121.985 121.223 0.097 0.000 2.591 35 L HA 0.137 4.476 4.340 -0.001 0.000 0.228 35 L C 1.493 178.556 176.870 0.322 0.000 1.133 35 L CA 0.254 55.221 54.840 0.212 0.000 0.880 35 L CB -0.077 42.117 42.059 0.224 0.000 1.033 35 L HN -0.087 nan 8.230 nan 0.000 0.450 36 K N 0.996 121.466 120.400 0.117 0.000 2.439 36 K HA 0.015 4.334 4.320 -0.001 0.000 0.197 36 K C 0.492 177.139 176.600 0.078 0.000 1.041 36 K CA 0.377 56.642 56.287 -0.037 0.000 0.970 36 K CB -0.167 32.232 32.500 -0.168 0.000 0.773 36 K HN 0.384 nan 8.250 nan 0.000 0.479 37 K N 1.829 122.358 120.400 0.216 0.000 2.440 37 K HA 0.035 4.354 4.320 -0.001 0.000 0.270 37 K C -2.408 174.455 176.600 0.439 0.000 0.980 37 K CA -1.424 55.010 56.287 0.243 0.000 0.953 37 K CB -0.299 32.317 32.500 0.193 0.000 0.925 37 K HN -0.143 nan 8.250 nan 0.000 0.497 38 P HA -0.055 nan 4.420 nan 0.000 0.265 38 P C -0.916 176.604 177.300 0.367 0.000 1.187 38 P CA 0.437 63.799 63.100 0.437 0.000 0.766 38 P CB 0.385 32.251 31.700 0.275 0.000 0.820 39 L N 3.798 125.212 121.223 0.319 0.000 2.277 39 L HA 0.325 4.664 4.340 -0.001 0.000 0.284 39 L C 0.554 177.515 176.870 0.152 0.000 1.028 39 L CA -0.441 54.500 54.840 0.168 0.000 0.835 39 L CB 0.652 42.713 42.059 0.004 0.000 1.215 39 L HN 0.170 nan 8.230 nan 0.000 0.425 40 K N 3.746 124.227 120.400 0.136 0.000 2.250 40 K HA 0.374 4.693 4.320 -0.001 0.000 0.285 40 K C -0.542 176.112 176.600 0.090 0.000 1.097 40 K CA -0.389 55.969 56.287 0.118 0.000 0.913 40 K CB 0.500 33.061 32.500 0.102 0.000 1.179 40 K HN 0.633 nan 8.250 nan 0.000 0.462 41 C N 0.862 120.227 119.300 0.109 0.000 2.634 41 C HA 0.438 4.897 4.460 -0.001 0.000 0.313 41 C C -0.306 174.754 174.990 0.116 0.000 1.198 41 C CA -1.651 57.420 59.018 0.089 0.000 1.605 41 C CB -0.122 27.695 27.740 0.128 0.000 2.196 41 C HN 0.796 nan 8.230 nan 0.000 0.486 42 Y N 1.688 121.963 120.300 -0.041 0.000 2.359 42 Y HA 0.513 5.062 4.550 -0.001 0.000 0.330 42 Y C -0.123 175.739 175.900 -0.064 0.000 1.143 42 Y CA -0.173 57.896 58.100 -0.052 0.000 1.318 42 Y CB 0.748 39.153 38.460 -0.092 0.000 1.234 42 Y HN 0.682 nan 8.280 nan 0.000 0.522 43 V N 8.703 128.174 119.914 -0.739 0.000 2.385 43 V HA 0.126 4.246 4.120 -0.001 0.000 0.269 43 V C 0.889 176.358 176.094 -1.042 0.000 1.043 43 V CA -0.391 61.472 62.300 -0.729 0.000 0.906 43 V CB 0.996 32.516 31.823 -0.506 0.000 0.995 43 V HN 0.964 nan 8.190 nan 0.000 0.467 44 K N 3.979 123.960 120.400 -0.698 0.000 2.067 44 K HA 0.135 4.454 4.320 -0.001 0.000 0.203 44 K C 0.505 176.869 176.600 -0.394 0.000 1.048 44 K CA 0.912 56.910 56.287 -0.481 0.000 0.954 44 K CB 0.457 32.771 32.500 -0.309 0.000 0.737 44 K HN 0.786 nan 8.250 nan 0.000 0.444 45 E N -1.281 118.656 120.200 -0.439 0.000 2.433 45 E HA 0.146 4.495 4.350 -0.001 0.000 0.273 45 E C -0.513 175.833 176.600 -0.423 0.000 0.950 45 E CA -0.319 55.885 56.400 -0.327 0.000 0.796 45 E CB 2.127 31.689 29.700 -0.231 0.000 1.330 45 E HN 0.197 nan 8.360 nan 0.000 0.455 46 S N -0.357 115.263 115.700 -0.132 0.000 2.617 46 S HA 0.187 4.656 4.470 -0.001 0.000 0.278 46 S C -0.450 174.347 174.600 0.327 0.000 1.082 46 S CA -0.288 58.003 58.200 0.152 0.000 1.228 46 S CB 0.563 63.893 63.200 0.217 0.000 1.130 46 S HN 0.544 nan 8.310 nan 0.000 0.621 47 Y N 1.135 121.434 120.300 -0.002 0.000 2.457 47 Y HA 0.468 5.018 4.550 -0.001 0.000 0.322 47 Y C -2.793 173.026 175.900 -0.136 0.000 1.218 47 Y CA -1.215 56.827 58.100 -0.098 0.000 1.116 47 Y CB 0.871 39.228 38.460 -0.171 0.000 1.335 47 Y HN -0.092 nan 8.280 nan 0.000 0.452 48 P HA 0.003 nan 4.420 nan 0.000 0.223 48 P C -0.824 175.978 177.300 -0.831 0.000 1.151 48 P CA 1.398 63.698 63.100 -1.333 0.000 0.787 48 P CB 0.176 31.215 31.700 -1.102 0.000 0.788 49 H N -1.180 117.804 119.070 -0.144 0.000 2.589 49 H HA 0.212 4.767 4.556 -0.001 0.000 0.335 49 H C -0.983 174.372 175.328 0.045 0.000 1.019 49 H CA -1.040 55.009 56.048 0.002 0.000 1.213 49 H CB 0.885 30.706 29.762 0.098 0.000 1.472 49 H HN -0.055 nan 8.280 nan 0.000 0.508 50 F N 4.952 124.942 119.950 0.067 0.000 2.423 50 F HA 0.247 4.773 4.527 -0.001 0.000 0.356 50 F C -0.669 175.128 175.800 -0.004 0.000 1.170 50 F CA -0.463 57.563 58.000 0.043 0.000 1.163 50 F CB -0.078 38.987 39.000 0.109 0.000 1.318 50 F HN 0.309 nan 8.300 nan 0.000 0.569 51 L N 6.801 127.873 121.223 -0.252 0.000 2.322 51 L HA 0.606 4.945 4.340 -0.001 0.000 0.281 51 L C -0.581 176.126 176.870 -0.272 0.000 1.014 51 L CA -1.043 53.698 54.840 -0.165 0.000 0.815 51 L CB 1.574 43.488 42.059 -0.243 0.000 1.247 51 L HN 0.189 nan 8.230 nan 0.000 0.421 52 V N 1.174 121.057 119.914 -0.052 0.000 2.975 52 V HA 0.670 4.789 4.120 -0.001 0.000 0.318 52 V C 0.034 176.247 176.094 0.198 0.000 1.077 52 V CA -0.503 61.796 62.300 -0.001 0.000 1.000 52 V CB 2.049 33.938 31.823 0.109 0.000 1.066 52 V HN 0.821 nan 8.190 nan 0.000 0.452 53 T N -0.024 114.617 114.554 0.144 0.000 2.952 53 T HA 0.296 4.646 4.350 -0.001 0.000 0.305 53 T C -0.097 174.494 174.700 -0.182 0.000 1.064 53 T CA -0.425 61.725 62.100 0.084 0.000 1.008 53 T CB 1.550 70.474 68.868 0.093 0.000 1.078 53 T HN 0.907 nan 8.240 nan 0.000 0.459 54 D N 2.197 122.220 120.400 -0.628 0.000 2.328 54 D HA 0.242 4.881 4.640 -0.001 0.000 0.226 54 D C 1.437 177.522 176.300 -0.358 0.000 1.066 54 D CA 0.748 54.305 54.000 -0.738 0.000 0.861 54 D CB -0.094 39.884 40.800 -1.371 0.000 0.912 54 D HN 1.097 nan 8.370 nan 0.000 0.521 55 G N -0.152 108.460 108.800 -0.313 0.000 2.278 55 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.210 55 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.210 55 G C 0.623 175.128 174.900 -0.658 0.000 1.000 55 G CA 0.174 45.000 45.100 -0.457 0.000 0.635 55 G HN 0.367 nan 8.290 nan 0.000 0.495 56 Y N -0.753 119.387 120.300 -0.266 0.000 2.664 56 Y HA 0.658 5.207 4.550 -0.001 0.000 0.278 56 Y C 1.057 176.572 175.900 -0.642 0.000 1.130 56 Y CA -0.017 57.823 58.100 -0.433 0.000 1.260 56 Y CB 0.445 38.657 38.460 -0.413 0.000 1.369 56 Y HN 0.190 nan 8.280 nan 0.000 0.499 57 F N -0.704 119.237 119.950 -0.015 0.000 2.631 57 F HA 0.480 5.006 4.527 -0.001 0.000 0.328 57 F C -0.859 174.963 175.800 0.037 0.000 1.067 57 F CA -1.805 56.159 58.000 -0.060 0.000 0.969 57 F CB 1.612 40.514 39.000 -0.165 0.000 1.332 57 F HN -0.235 nan 8.300 nan 0.000 0.490 58 F N 0.747 120.832 119.950 0.225 0.000 2.546 58 F HA 0.884 5.410 4.527 -0.001 0.000 0.320 58 F C -1.268 174.620 175.800 0.147 0.000 1.076 58 F CA -1.656 56.439 58.000 0.158 0.000 0.928 58 F CB 1.026 40.063 39.000 0.061 0.000 1.189 58 F HN 0.401 nan 8.300 nan 0.000 0.465 59 V N 0.029 120.174 119.914 0.386 0.000 3.078 59 V HA 0.958 5.077 4.120 -0.001 0.000 0.311 59 V C -0.742 175.444 176.094 0.153 0.000 1.138 59 V CA -1.040 61.362 62.300 0.169 0.000 1.007 59 V CB 1.179 32.924 31.823 -0.130 0.000 1.045 59 V HN 1.457 nan 8.190 nan 0.000 0.432 60 A N 4.026 126.877 122.820 0.051 0.000 2.341 60 A HA 0.813 5.133 4.320 -0.001 0.000 0.326 60 A C -2.071 175.326 177.584 -0.313 0.000 1.402 60 A CA -1.613 50.356 52.037 -0.113 0.000 0.957 60 A CB -0.087 18.776 19.000 -0.227 0.000 1.151 60 A HN 0.802 nan 8.150 nan 0.000 0.533 61 P HA 0.211 nan 4.420 nan 0.000 0.274 61 P C -1.324 175.480 177.300 -0.826 0.000 1.237 61 P CA 0.079 62.883 63.100 -0.492 0.000 0.793 61 P CB 0.552 31.905 31.700 -0.579 0.000 0.977 62 Y N 0.350 120.304 120.300 -0.577 0.000 2.376 62 Y HA 0.356 4.906 4.550 -0.001 0.000 0.326 62 Y C 0.304 175.877 175.900 -0.545 0.000 0.970 62 Y CA -0.514 57.312 58.100 -0.458 0.000 1.248 62 Y CB 0.569 38.872 38.460 -0.261 0.000 1.117 62 Y HN 0.149 nan 8.280 nan 0.000 0.476 63 F N 1.076 120.916 119.950 -0.183 0.000 2.418 63 F HA 0.361 4.887 4.527 -0.001 0.000 0.341 63 F C 0.927 176.670 175.800 -0.095 0.000 1.120 63 F CA -0.421 57.446 58.000 -0.221 0.000 1.232 63 F CB 0.764 39.578 39.000 -0.310 0.000 1.175 63 F HN 0.265 nan 8.300 nan 0.000 0.569 64 T N 1.511 116.134 114.554 0.115 0.000 2.909 64 T HA 0.146 4.495 4.350 -0.001 0.000 0.286 64 T C 0.965 175.730 174.700 0.108 0.000 1.002 64 T CA -0.896 61.257 62.100 0.087 0.000 1.074 64 T CB 1.409 70.325 68.868 0.080 0.000 0.984 64 T HN 0.599 nan 8.240 nan 0.000 0.495 65 K N 0.741 121.193 120.400 0.086 0.000 2.555 65 K HA -0.011 4.308 4.320 -0.001 0.000 0.193 65 K C 0.581 177.225 176.600 0.073 0.000 1.032 65 K CA 0.832 57.164 56.287 0.074 0.000 1.004 65 K CB 0.252 32.791 32.500 0.064 0.000 0.804 65 K HN 0.423 nan 8.250 nan 0.000 0.496 66 E N -1.166 119.088 120.200 0.090 0.000 2.812 66 E HA 0.124 4.473 4.350 -0.001 0.000 0.211 66 E C 0.041 176.716 176.600 0.124 0.000 0.986 66 E CA 0.046 56.502 56.400 0.093 0.000 1.119 66 E CB 1.616 31.370 29.700 0.091 0.000 1.046 66 E HN 0.306 nan 8.360 nan 0.000 0.474 67 A N -0.071 122.835 122.820 0.144 0.000 2.048 67 A HA 0.138 4.457 4.320 -0.001 0.000 0.197 67 A C 1.877 179.593 177.584 0.220 0.000 1.486 67 A CA 0.112 52.275 52.037 0.210 0.000 1.029 67 A CB 0.219 19.370 19.000 0.252 0.000 1.101 67 A HN 0.061 nan 8.150 nan 0.000 0.470 68 V N 1.734 121.731 119.914 0.137 0.000 2.871 68 V HA -0.135 3.984 4.120 -0.001 0.000 0.256 68 V C 1.953 177.942 176.094 -0.175 0.000 1.082 68 V CA 1.692 64.000 62.300 0.014 0.000 1.105 68 V CB -0.801 30.973 31.823 -0.083 0.000 0.713 68 V HN 0.505 nan 8.190 nan 0.000 0.473 69 N N 0.642 119.314 118.700 -0.046 0.000 2.120 69 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 69 N C 1.879 177.398 175.510 0.014 0.000 1.024 69 N CA 1.575 54.615 53.050 -0.017 0.000 0.852 69 N CB -0.259 38.251 38.487 0.038 0.000 1.003 69 N HN 0.670 nan 8.380 nan 0.000 0.424 70 E N -0.045 120.189 120.200 0.057 0.000 2.072 70 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 70 E C 1.666 178.332 176.600 0.110 0.000 0.985 70 E CA 0.585 57.035 56.400 0.083 0.000 0.801 70 E CB -0.195 29.576 29.700 0.118 0.000 0.750 70 E HN 0.221 nan 8.360 nan 0.000 0.452 71 F N 1.657 121.542 119.950 -0.108 0.000 2.161 71 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 71 F C 1.798 177.632 175.800 0.056 0.000 1.089 71 F CA 2.056 59.963 58.000 -0.155 0.000 1.282 71 F CB -0.486 38.236 39.000 -0.464 0.000 1.010 71 F HN 0.160 nan 8.300 nan 0.000 0.485 72 H N -1.343 117.660 119.070 -0.111 0.000 2.436 72 H HA 0.124 4.679 4.556 -0.001 0.000 0.294 72 H C 2.284 177.528 175.328 -0.139 0.000 1.048 72 H CA 0.458 56.387 56.048 -0.198 0.000 1.353 72 H CB -0.013 29.690 29.762 -0.099 0.000 1.414 72 H HN 0.320 nan 8.280 nan 0.000 0.536 73 A N 1.446 124.288 122.820 0.036 0.000 1.897 73 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 73 A C 2.034 179.557 177.584 -0.103 0.000 1.181 73 A CA 1.230 53.255 52.037 -0.021 0.000 0.620 73 A CB -0.082 18.917 19.000 -0.003 0.000 0.821 73 A HN 0.254 nan 8.150 nan 0.000 0.443 74 K N -1.946 118.372 120.400 -0.138 0.000 2.243 74 K HA 0.100 4.419 4.320 -0.001 0.000 0.201 74 K C -0.747 175.406 176.600 -0.744 0.000 1.051 74 K CA 0.583 56.635 56.287 -0.393 0.000 0.970 74 K CB 0.106 32.392 32.500 -0.357 0.000 0.755 74 K HN 0.457 nan 8.250 nan 0.000 0.465 75 F N 1.108 120.939 119.950 -0.199 0.000 2.660 75 F HA 0.297 4.824 4.527 -0.001 0.000 0.352 75 F C -2.606 173.009 175.800 -0.309 0.000 1.257 75 F CA -2.665 55.174 58.000 -0.268 0.000 1.200 75 F CB 1.064 39.829 39.000 -0.390 0.000 1.473 75 F HN -0.290 nan 8.300 nan 0.000 0.561 76 P HA 0.058 nan 4.420 nan 0.000 0.268 76 P C 0.609 177.839 177.300 -0.117 0.000 1.204 76 P CA 0.561 63.591 63.100 -0.116 0.000 0.768 76 P CB 0.548 32.190 31.700 -0.096 0.000 0.842 77 N N 1.626 120.227 118.700 -0.165 0.000 2.857 77 N HA -0.155 4.584 4.740 -0.001 0.000 0.242 77 N C -0.624 174.816 175.510 -0.116 0.000 0.983 77 N CA 0.788 53.751 53.050 -0.145 0.000 0.934 77 N CB -1.410 37.018 38.487 -0.098 0.000 1.115 77 N HN 0.134 nan 8.380 nan 0.000 0.593 78 V N 2.751 122.585 119.914 -0.134 0.000 2.071 78 V HA 0.079 4.198 4.120 -0.001 0.000 0.254 78 V C 0.245 176.296 176.094 -0.072 0.000 1.456 78 V CA -0.413 61.834 62.300 -0.089 0.000 1.383 78 V CB -0.644 31.125 31.823 -0.091 0.000 1.433 78 V HN 0.378 nan 8.190 nan 0.000 0.499 79 N N 2.772 121.458 118.700 -0.024 0.000 2.217 79 N HA -0.129 4.610 4.740 -0.001 0.000 0.268 79 N C 0.808 176.426 175.510 0.181 0.000 1.290 79 N CA 0.315 53.391 53.050 0.042 0.000 0.831 79 N CB 0.873 39.367 38.487 0.012 0.000 1.057 79 N HN 0.534 nan 8.380 nan 0.000 0.481 80 I N 1.862 122.603 120.570 0.284 0.000 2.439 80 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 80 I C 1.162 177.436 176.117 0.261 0.000 1.139 80 I CA 0.705 62.206 61.300 0.336 0.000 1.438 80 I CB 0.258 38.414 38.000 0.259 0.000 1.085 80 I HN 0.396 nan 8.210 nan 0.000 0.427 81 V N 0.327 120.372 119.914 0.217 0.000 2.970 81 V HA -0.185 3.934 4.120 -0.001 0.000 0.260 81 V C 1.135 177.346 176.094 0.193 0.000 1.100 81 V CA 1.440 63.880 62.300 0.235 0.000 1.122 81 V CB -0.724 31.247 31.823 0.247 0.000 0.721 81 V HN 0.399 nan 8.190 nan 0.000 0.483 82 D N -0.360 120.136 120.400 0.160 0.000 2.388 82 D HA 0.208 4.847 4.640 -0.001 0.000 0.221 82 D C 1.579 177.946 176.300 0.112 0.000 1.133 82 D CA 0.036 54.105 54.000 0.115 0.000 0.831 82 D CB 0.755 41.605 40.800 0.082 0.000 0.962 82 D HN 0.369 nan 8.370 nan 0.000 0.502 83 L N 0.457 121.778 121.223 0.163 0.000 2.610 83 L HA -0.003 4.336 4.340 -0.001 0.000 0.232 83 L C 1.413 178.299 176.870 0.025 0.000 1.149 83 L CA 0.322 55.249 54.840 0.145 0.000 0.872 83 L CB -0.208 42.015 42.059 0.273 0.000 0.992 83 L HN -0.085 nan 8.230 nan 0.000 0.447 84 T N 0.203 114.750 114.554 -0.011 0.000 2.905 84 T HA -0.149 4.200 4.350 -0.001 0.000 0.299 84 T C 0.893 175.523 174.700 -0.117 0.000 1.024 84 T CA 0.519 62.546 62.100 -0.122 0.000 1.151 84 T CB 0.024 68.848 68.868 -0.073 0.000 0.987 84 T HN 0.445 nan 8.240 nan 0.000 0.535 85 D N 2.247 122.497 120.400 -0.250 0.000 3.017 85 D HA -0.130 4.510 4.640 -0.001 0.000 0.220 85 D C -0.512 175.788 176.300 0.000 0.000 1.141 85 D CA 0.949 54.876 54.000 -0.122 0.000 0.848 85 D CB -0.512 40.317 40.800 0.049 0.000 1.102 85 D HN 0.719 nan 8.370 nan 0.000 0.427 86 K N -0.086 120.249 120.400 -0.108 0.000 2.482 86 K HA 0.465 4.784 4.320 -0.001 0.000 0.251 86 K C -0.177 176.426 176.600 0.004 0.000 0.936 86 K CA -0.806 55.491 56.287 0.017 0.000 0.791 86 K CB 2.805 35.327 32.500 0.037 0.000 1.213 86 K HN -0.182 nan 8.250 nan 0.000 0.428 87 V N 4.486 124.456 119.914 0.093 0.000 2.740 87 V HA 0.173 4.293 4.120 -0.001 0.000 0.303 87 V C 0.369 176.518 176.094 0.091 0.000 1.054 87 V CA 0.007 62.369 62.300 0.103 0.000 1.106 87 V CB 0.184 32.084 31.823 0.129 0.000 0.957 87 V HN 0.635 nan 8.190 nan 0.000 0.486 88 I N 2.316 122.955 120.570 0.115 0.000 2.785 88 I HA 0.791 4.960 4.170 -0.001 0.000 0.302 88 I C -0.977 175.239 176.117 0.165 0.000 1.069 88 I CA -0.978 60.414 61.300 0.154 0.000 1.045 88 I CB 2.399 40.550 38.000 0.252 0.000 1.236 88 I HN 0.208 nan 8.210 nan 0.000 0.429 89 V N 5.689 125.712 119.914 0.182 0.000 2.349 89 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 89 V C 0.148 176.396 176.094 0.257 0.000 1.014 89 V CA -0.530 61.886 62.300 0.194 0.000 0.826 89 V CB 1.285 33.209 31.823 0.168 0.000 1.009 89 V HN 0.658 nan 8.190 nan 0.000 0.431 90 I N 1.633 122.360 120.570 0.262 0.000 2.347 90 I HA 0.379 4.548 4.170 -0.001 0.000 0.294 90 I C 1.014 177.381 176.117 0.417 0.000 1.090 90 I CA 0.017 61.513 61.300 0.328 0.000 1.314 90 I CB 0.284 38.414 38.000 0.216 0.000 1.423 90 I HN 0.472 nan 8.210 nan 0.000 0.503 91 N N 5.061 123.981 118.700 0.366 0.000 2.081 91 N HA -0.126 4.613 4.740 -0.001 0.000 0.191 91 N C 0.389 176.074 175.510 0.292 0.000 1.053 91 N CA 1.366 54.597 53.050 0.303 0.000 0.846 91 N CB -0.152 38.474 38.487 0.232 0.000 1.032 91 N HN 0.663 nan 8.380 nan 0.000 0.431 92 N N 0.734 119.597 118.700 0.271 0.000 2.424 92 N HA 0.119 4.858 4.740 -0.001 0.000 0.271 92 N C -1.198 174.539 175.510 0.379 0.000 0.985 92 N CA -0.710 52.441 53.050 0.168 0.000 0.921 92 N CB 0.756 39.303 38.487 0.101 0.000 1.149 92 N HN 0.261 nan 8.380 nan 0.000 0.492 93 W N 1.577 123.020 121.300 0.237 0.000 3.029 93 W HA 0.724 5.384 4.660 -0.001 0.000 0.339 93 W C -1.343 175.197 176.519 0.036 0.000 1.198 93 W CA -0.966 56.455 57.345 0.127 0.000 1.148 93 W CB 0.436 29.893 29.460 -0.004 0.000 1.451 93 W HN 0.231 nan 8.180 nan 0.000 0.564 94 S N 0.995 116.784 115.700 0.149 0.000 2.634 94 S HA 0.745 5.215 4.470 -0.001 0.000 0.296 94 S C -0.987 173.350 174.600 -0.438 0.000 1.104 94 S CA -0.884 57.103 58.200 -0.354 0.000 0.920 94 S CB 2.155 65.262 63.200 -0.155 0.000 1.111 94 S HN 0.415 nan 8.310 nan 0.000 0.493 95 L N 2.040 122.706 121.223 -0.928 0.000 2.388 95 L HA 0.458 4.798 4.340 -0.001 0.000 0.267 95 L C -0.266 176.340 176.870 -0.440 0.000 0.995 95 L CA -0.215 54.273 54.840 -0.586 0.000 0.864 95 L CB 1.388 43.158 42.059 -0.481 0.000 1.216 95 L HN 0.641 nan 8.230 nan 0.000 0.430 96 E N 2.062 122.055 120.200 -0.345 0.000 2.254 96 E HA 0.610 4.959 4.350 -0.001 0.000 0.261 96 E C -1.320 175.086 176.600 -0.324 0.000 1.051 96 E CA -0.817 55.418 56.400 -0.275 0.000 0.902 96 E CB 2.438 32.003 29.700 -0.225 0.000 1.168 96 E HN 0.170 nan 8.360 nan 0.000 0.423 97 L N 1.514 122.560 121.223 -0.294 0.000 2.436 97 L HA 0.496 4.835 4.340 -0.001 0.000 0.268 97 L C -1.517 175.235 176.870 -0.197 0.000 0.974 97 L CA -0.216 54.372 54.840 -0.420 0.000 0.826 97 L CB 1.385 42.985 42.059 -0.765 0.000 1.291 97 L HN 0.630 nan 8.230 nan 0.000 0.406 98 R N 2.933 123.337 120.500 -0.160 0.000 2.692 98 R HA 0.661 5.000 4.340 -0.001 0.000 0.269 98 R C -1.335 174.984 176.300 0.032 0.000 1.030 98 R CA -1.095 55.023 56.100 0.031 0.000 0.882 98 R CB 1.308 31.583 30.300 -0.042 0.000 1.250 98 R HN 0.521 nan 8.270 nan 0.000 0.465 99 R N 1.126 121.695 120.500 0.114 0.000 2.390 99 R HA 0.524 4.863 4.340 -0.001 0.000 0.291 99 R C -0.260 176.057 176.300 0.028 0.000 1.070 99 R CA -0.552 55.602 56.100 0.090 0.000 1.014 99 R CB 1.238 31.617 30.300 0.132 0.000 1.007 99 R HN 0.416 nan 8.270 nan 0.000 0.466 100 V N 0.737 120.659 119.914 0.013 0.000 3.103 100 V HA 0.290 4.409 4.120 -0.001 0.000 0.311 100 V C -0.900 175.199 176.094 0.009 0.000 1.322 100 V CA -1.157 61.139 62.300 -0.006 0.000 1.063 100 V CB 2.210 34.006 31.823 -0.046 0.000 1.090 100 V HN 0.654 nan 8.190 nan 0.000 0.462 101 N N 0.319 119.023 118.700 0.007 0.000 2.609 101 N HA 0.260 4.999 4.740 -0.001 0.000 0.234 101 N C 0.669 176.189 175.510 0.017 0.000 1.001 101 N CA 0.031 53.093 53.050 0.019 0.000 0.926 101 N CB 1.150 39.652 38.487 0.026 0.000 1.130 101 N HN 0.580 nan 8.380 nan 0.000 0.510 102 S N 1.589 117.299 115.700 0.016 0.000 2.528 102 S HA -0.110 4.359 4.470 -0.001 0.000 0.244 102 S C 1.496 176.134 174.600 0.063 0.000 0.982 102 S CA 1.023 59.242 58.200 0.030 0.000 0.953 102 S CB -0.040 63.181 63.200 0.035 0.000 0.754 102 S HN 0.714 nan 8.310 nan 0.000 0.529 103 A N 0.687 123.541 122.820 0.056 0.000 2.178 103 A HA 0.149 4.468 4.320 -0.001 0.000 0.211 103 A C 1.757 179.384 177.584 0.072 0.000 1.157 103 A CA 0.297 52.374 52.037 0.066 0.000 0.780 103 A CB 0.087 19.119 19.000 0.054 0.000 0.828 103 A HN 0.479 nan 8.150 nan 0.000 0.476 104 E N -1.127 119.111 120.200 0.064 0.000 2.453 104 E HA 0.183 4.532 4.350 -0.001 0.000 0.211 104 E C -0.802 175.842 176.600 0.074 0.000 0.897 104 E CA 0.079 56.522 56.400 0.071 0.000 1.063 104 E CB 1.011 30.743 29.700 0.053 0.000 1.080 104 E HN 0.228 nan 8.360 nan 0.000 0.512 105 V N 2.990 122.925 119.914 0.035 0.000 2.350 105 V HA 0.079 4.198 4.120 -0.001 0.000 0.285 105 V C 0.219 176.290 176.094 -0.039 0.000 1.014 105 V CA -0.413 61.858 62.300 -0.048 0.000 0.831 105 V CB 0.546 32.311 31.823 -0.097 0.000 1.000 105 V HN 0.263 nan 8.190 nan 0.000 0.433 106 F N 2.369 122.298 119.950 -0.035 0.000 2.558 106 F HA 0.029 4.556 4.527 -0.001 0.000 0.298 106 F C 1.704 177.486 175.800 -0.029 0.000 1.119 106 F CA 0.693 58.686 58.000 -0.012 0.000 1.451 106 F CB -0.747 38.253 39.000 -0.000 0.000 1.091 106 F HN 0.454 nan 8.300 nan 0.000 0.563 107 T N -0.709 113.516 114.554 -0.548 0.000 3.406 107 T HA 0.439 4.788 4.350 -0.001 0.000 0.244 107 T C 0.175 174.330 174.700 -0.908 0.000 0.949 107 T CA 0.155 61.959 62.100 -0.493 0.000 0.926 107 T CB -1.224 67.360 68.868 -0.473 0.000 1.089 107 T HN 0.448 nan 8.240 nan 0.000 0.604 108 S N -0.214 115.084 115.700 -0.670 0.000 2.656 108 S HA 0.715 5.184 4.470 -0.001 0.000 0.273 108 S C -1.882 172.709 174.600 -0.015 0.000 1.168 108 S CA -1.066 56.714 58.200 -0.700 0.000 0.817 108 S CB 1.878 64.871 63.200 -0.346 0.000 1.146 108 S HN 0.342 nan 8.310 nan 0.000 0.475 109 Y N 0.403 120.711 120.300 0.013 0.000 2.442 109 Y HA 0.577 5.126 4.550 -0.001 0.000 0.330 109 Y C 0.005 175.939 175.900 0.056 0.000 1.100 109 Y CA 0.030 58.190 58.100 0.100 0.000 1.034 109 Y CB 1.528 40.094 38.460 0.177 0.000 1.285 109 Y HN 1.996 nan 8.280 nan 0.000 0.440 110 A N 4.189 126.666 122.820 -0.572 0.000 2.745 110 A HA -0.290 4.029 4.320 -0.001 0.000 0.296 110 A C 0.581 178.094 177.584 -0.119 0.000 1.500 110 A CA 1.322 53.089 52.037 -0.450 0.000 0.766 110 A CB -2.368 16.246 19.000 -0.643 0.000 1.030 110 A HN 1.357 nan 8.150 nan 0.000 0.489 111 N N -2.790 115.880 118.700 -0.051 0.000 2.747 111 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 111 N C -0.446 175.078 175.510 0.024 0.000 1.107 111 N CA 1.889 54.948 53.050 0.015 0.000 0.707 111 N CB -1.368 37.161 38.487 0.070 0.000 1.054 111 N HN 0.951 nan 8.380 nan 0.000 0.555 112 L N -0.283 120.942 121.223 0.004 0.000 2.436 112 L HA 0.491 4.830 4.340 -0.001 0.000 0.268 112 L C -0.139 176.763 176.870 0.054 0.000 0.974 112 L CA -0.518 54.333 54.840 0.017 0.000 0.826 112 L CB 2.644 44.721 42.059 0.030 0.000 1.291 112 L HN 0.070 nan 8.230 nan 0.000 0.406 113 E N 2.338 122.534 120.200 -0.007 0.000 2.275 113 E HA 0.654 5.003 4.350 -0.001 0.000 0.270 113 E C -1.375 175.226 176.600 0.001 0.000 0.882 113 E CA -0.722 55.656 56.400 -0.037 0.000 0.758 113 E CB 2.210 31.784 29.700 -0.210 0.000 1.195 113 E HN 0.648 nan 8.360 nan 0.000 0.419 114 A N 5.378 128.366 122.820 0.280 0.000 2.366 114 A HA 0.411 4.730 4.320 -0.001 0.000 0.322 114 A C -0.256 177.342 177.584 0.024 0.000 1.397 114 A CA -0.530 51.514 52.037 0.011 0.000 0.984 114 A CB 0.188 19.214 19.000 0.045 0.000 1.149 114 A HN 0.596 nan 8.150 nan 0.000 0.540 115 R N 1.395 121.797 120.500 -0.164 0.000 2.357 115 R HA 0.326 4.665 4.340 -0.001 0.000 0.296 115 R C -0.825 175.380 176.300 -0.159 0.000 1.052 115 R CA -0.729 55.290 56.100 -0.135 0.000 0.988 115 R CB 1.234 31.269 30.300 -0.441 0.000 1.025 115 R HN 0.578 nan 8.270 nan 0.000 0.469 116 L N 5.458 126.669 121.223 -0.019 0.000 2.282 116 L HA 0.261 4.600 4.340 -0.001 0.000 0.287 116 L C -0.681 176.107 176.870 -0.137 0.000 1.075 116 L CA -0.156 54.600 54.840 -0.141 0.000 0.839 116 L CB 0.407 42.349 42.059 -0.195 0.000 1.219 116 L HN 0.440 nan 8.230 nan 0.000 0.434 117 I N 5.679 126.146 120.570 -0.172 0.000 2.371 117 I HA 0.255 4.424 4.170 -0.001 0.000 0.290 117 I C 0.150 176.082 176.117 -0.308 0.000 1.028 117 I CA -0.224 60.932 61.300 -0.240 0.000 1.345 117 I CB 1.201 39.056 38.000 -0.241 0.000 1.407 117 I HN 0.326 nan 8.210 nan 0.000 0.501 118 V N 7.241 126.898 119.914 -0.428 0.000 2.628 118 V HA 0.423 4.542 4.120 -0.001 0.000 0.306 118 V C 0.080 175.932 176.094 -0.403 0.000 1.045 118 V CA -0.126 61.976 62.300 -0.329 0.000 0.905 118 V CB 1.875 33.491 31.823 -0.346 0.000 0.997 118 V HN 0.856 nan 8.190 nan 0.000 0.436 119 H N 2.801 121.960 119.070 0.148 0.000 3.205 119 H HA 0.503 5.058 4.556 -0.001 0.000 0.252 119 H C 0.429 175.906 175.328 0.248 0.000 1.015 119 H CA 0.648 56.795 56.048 0.166 0.000 1.192 119 H CB 0.921 30.748 29.762 0.108 0.000 1.474 119 H HN 0.576 nan 8.280 nan 0.000 0.484 120 S N 0.612 116.562 115.700 0.417 0.000 2.603 120 S HA 0.493 4.962 4.470 -0.001 0.000 0.274 120 S C -2.099 172.800 174.600 0.499 0.000 1.168 120 S CA -0.840 57.609 58.200 0.415 0.000 0.963 120 S CB 0.378 63.750 63.200 0.287 0.000 1.078 120 S HN 0.261 nan 8.310 nan 0.000 0.477 121 F N 2.443 122.470 119.950 0.127 0.000 2.573 121 F HA 0.715 5.241 4.527 -0.001 0.000 0.316 121 F C -0.964 174.857 175.800 0.036 0.000 1.148 121 F CA -1.195 56.845 58.000 0.067 0.000 0.940 121 F CB 0.832 39.837 39.000 0.007 0.000 1.214 121 F HN 0.515 nan 8.300 nan 0.000 0.448 122 K N 2.670 123.108 120.400 0.064 0.000 2.235 122 K HA 0.733 5.052 4.320 -0.001 0.000 0.266 122 K C -3.272 173.242 176.600 -0.142 0.000 0.980 122 K CA -1.846 54.404 56.287 -0.062 0.000 0.849 122 K CB 1.909 34.533 32.500 0.207 0.000 1.098 122 K HN 0.282 nan 8.250 nan 0.000 0.445 123 P HA 0.152 nan 4.420 nan 0.000 0.282 123 P C -1.293 175.957 177.300 -0.083 0.000 1.262 123 P CA -0.506 62.479 63.100 -0.192 0.000 0.773 123 P CB 0.566 32.123 31.700 -0.238 0.000 0.879 124 N N 2.943 121.653 118.700 0.017 0.000 2.469 124 N HA 0.140 4.879 4.740 -0.001 0.000 0.253 124 N C 0.620 176.164 175.510 0.057 0.000 0.970 124 N CA -0.446 52.637 53.050 0.055 0.000 0.940 124 N CB 0.959 39.490 38.487 0.073 0.000 1.128 124 N HN 0.248 nan 8.380 nan 0.000 0.503 125 L N 2.902 124.160 121.223 0.059 0.000 2.156 125 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 125 L C 1.419 178.322 176.870 0.055 0.000 1.095 125 L CA 1.466 56.340 54.840 0.057 0.000 0.770 125 L CB -0.245 41.850 42.059 0.059 0.000 0.914 125 L HN 0.608 nan 8.230 nan 0.000 0.439 126 Q N 0.116 119.948 119.800 0.054 0.000 2.516 126 Q HA 0.095 4.434 4.340 -0.001 0.000 0.245 126 Q C -0.935 175.091 176.000 0.044 0.000 0.958 126 Q CA 0.208 56.039 55.803 0.046 0.000 0.959 126 Q CB -0.377 28.387 28.738 0.043 0.000 1.403 126 Q HN 0.296 nan 8.270 nan 0.000 0.405 127 E N 1.121 121.352 120.200 0.052 0.000 2.308 127 E HA 0.422 4.771 4.350 -0.001 0.000 0.275 127 E C -1.186 175.453 176.600 0.064 0.000 0.890 127 E CA -0.596 55.838 56.400 0.056 0.000 0.754 127 E CB 2.490 32.239 29.700 0.082 0.000 1.207 127 E HN 0.350 nan 8.360 nan 0.000 0.426 128 R N 1.245 121.766 120.500 0.035 0.000 3.228 128 R HA 0.485 4.824 4.340 -0.001 0.000 0.229 128 R C -0.524 175.756 176.300 -0.033 0.000 1.583 128 R CA -0.930 55.187 56.100 0.028 0.000 1.035 128 R CB 0.757 31.057 30.300 -0.001 0.000 1.696 128 R HN 0.364 nan 8.270 nan 0.000 0.523 129 L N 2.754 123.928 121.223 -0.081 0.000 2.477 129 L HA 0.108 4.447 4.340 -0.001 0.000 0.272 129 L C -0.232 176.450 176.870 -0.314 0.000 1.157 129 L CA 0.664 55.354 54.840 -0.250 0.000 0.889 129 L CB 0.406 42.385 42.059 -0.134 0.000 1.158 129 L HN 0.823 nan 8.230 nan 0.000 0.473 130 N N 2.633 121.020 118.700 -0.522 0.000 2.039 130 N HA 0.164 4.903 4.740 -0.001 0.000 0.228 130 N C -2.709 172.564 175.510 -0.394 0.000 1.369 130 N CA -0.564 52.265 53.050 -0.370 0.000 0.806 130 N CB -0.830 37.499 38.487 -0.263 0.000 1.190 130 N HN 0.352 nan 8.380 nan 0.000 0.506 131 P HA 0.094 nan 4.420 nan 0.000 0.267 131 P C 0.986 178.088 177.300 -0.331 0.000 1.205 131 P CA 0.228 63.084 63.100 -0.407 0.000 0.765 131 P CB 1.297 32.772 31.700 -0.374 0.000 0.828 132 T N 1.065 115.383 114.554 -0.395 0.000 2.897 132 T HA -0.150 4.199 4.350 -0.001 0.000 0.271 132 T C 0.894 175.452 174.700 -0.237 0.000 1.084 132 T CA 0.689 62.591 62.100 -0.331 0.000 1.123 132 T CB -0.232 68.358 68.868 -0.464 0.000 0.865 132 T HN 0.783 nan 8.240 nan 0.000 0.496 133 R N -1.780 118.575 120.500 -0.242 0.000 2.741 133 R HA 0.439 4.778 4.340 -0.001 0.000 0.274 133 R C -1.611 174.638 176.300 -0.086 0.000 1.029 133 R CA -1.189 54.838 56.100 -0.122 0.000 0.880 133 R CB 0.230 30.469 30.300 -0.100 0.000 1.264 133 R HN 0.063 nan 8.270 nan 0.000 0.465 134 Y N 3.603 123.841 120.300 -0.103 0.000 2.537 134 Y HA 0.220 4.769 4.550 -0.001 0.000 0.339 134 Y C -1.854 174.016 175.900 -0.050 0.000 1.066 134 Y CA -1.351 56.712 58.100 -0.062 0.000 1.357 134 Y CB 0.793 39.230 38.460 -0.038 0.000 1.175 134 Y HN 0.416 nan 8.280 nan 0.000 0.525 135 P HA 0.055 nan 4.420 nan 0.000 0.268 135 P C -0.954 176.402 177.300 0.093 0.000 1.205 135 P CA 0.131 63.156 63.100 -0.126 0.000 0.771 135 P CB 1.273 32.937 31.700 -0.060 0.000 0.858 136 V N -0.398 119.563 119.914 0.079 0.000 2.919 136 V HA 0.517 4.637 4.120 -0.001 0.000 0.316 136 V C 0.221 176.234 176.094 -0.134 0.000 1.077 136 V CA -1.327 61.055 62.300 0.136 0.000 0.977 136 V CB 1.550 33.425 31.823 0.087 0.000 1.039 136 V HN 0.452 nan 8.190 nan 0.000 0.441 137 N N 1.443 119.933 118.700 -0.349 0.000 2.452 137 N HA 0.045 4.785 4.740 -0.001 0.000 0.266 137 N C 0.592 175.953 175.510 -0.248 0.000 1.209 137 N CA -0.105 52.480 53.050 -0.774 0.000 0.929 137 N CB 0.961 39.293 38.487 -0.258 0.000 1.063 137 N HN 0.898 nan 8.380 nan 0.000 0.472 138 L N 4.873 125.886 121.223 -0.350 0.000 2.079 138 L HA -0.031 4.308 4.340 -0.001 0.000 0.210 138 L C 1.075 177.690 176.870 -0.424 0.000 1.081 138 L CA 1.761 56.235 54.840 -0.610 0.000 0.752 138 L CB -0.561 40.902 42.059 -0.992 0.000 0.896 138 L HN 0.565 nan 8.230 nan 0.000 0.433 139 F N -0.684 119.201 119.950 -0.107 0.000 2.725 139 F HA 0.128 4.654 4.527 -0.001 0.000 0.303 139 F C 1.662 177.425 175.800 -0.062 0.000 1.167 139 F CA 0.090 58.132 58.000 0.069 0.000 1.403 139 F CB -0.164 38.908 39.000 0.121 0.000 1.077 139 F HN -0.002 nan 8.300 nan 0.000 0.537 140 R N -0.776 119.744 120.500 0.032 0.000 2.509 140 R HA 0.108 4.448 4.340 -0.001 0.000 0.297 140 R C -0.286 175.992 176.300 -0.036 0.000 0.951 140 R CA -0.039 56.053 56.100 -0.014 0.000 1.103 140 R CB -0.217 30.111 30.300 0.047 0.000 1.283 140 R HN 0.178 nan 8.270 nan 0.000 0.534 141 D N 1.145 121.527 120.400 -0.030 0.000 2.382 141 D HA -0.033 4.606 4.640 -0.001 0.000 0.245 141 D C 1.041 177.311 176.300 -0.051 0.000 1.120 141 D CA 0.091 54.099 54.000 0.014 0.000 0.890 141 D CB 0.928 41.726 40.800 -0.003 0.000 1.201 141 D HN -0.132 nan 8.370 nan 0.000 0.433 142 D N 2.561 122.949 120.400 -0.020 0.000 2.120 142 D HA -0.218 4.422 4.640 -0.001 0.000 0.191 142 D C 1.265 177.530 176.300 -0.059 0.000 0.994 142 D CA 1.395 55.368 54.000 -0.045 0.000 0.838 142 D CB 0.172 40.963 40.800 -0.015 0.000 0.976 142 D HN 0.636 nan 8.370 nan 0.000 0.447 143 E N -0.856 119.328 120.200 -0.027 0.000 2.070 143 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 143 E C 2.140 178.715 176.600 -0.042 0.000 1.004 143 E CA 0.842 57.225 56.400 -0.029 0.000 0.805 143 E CB -0.306 29.389 29.700 -0.009 0.000 0.744 143 E HN 0.296 nan 8.360 nan 0.000 0.451 144 F N 1.805 121.611 119.950 -0.241 0.000 2.186 144 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 144 F C 1.936 177.545 175.800 -0.318 0.000 1.090 144 F CA 1.256 59.061 58.000 -0.326 0.000 1.307 144 F CB 0.097 38.805 39.000 -0.488 0.000 1.019 144 F HN -0.188 nan 8.300 nan 0.000 0.489 145 K N -0.750 119.432 120.400 -0.362 0.000 2.148 145 K HA -0.097 4.222 4.320 -0.001 0.000 0.204 145 K C 1.872 178.341 176.600 -0.218 0.000 1.050 145 K CA 1.706 57.693 56.287 -0.500 0.000 0.942 145 K CB -0.508 31.590 32.500 -0.670 0.000 0.724 145 K HN 0.249 nan 8.250 nan 0.000 0.446 146 T N 0.648 115.104 114.554 -0.163 0.000 2.942 146 T HA -0.057 4.293 4.350 -0.001 0.000 0.265 146 T C 1.851 176.503 174.700 -0.080 0.000 1.062 146 T CA 1.222 63.281 62.100 -0.068 0.000 1.139 146 T CB -0.132 68.706 68.868 -0.051 0.000 0.883 146 T HN 0.215 nan 8.240 nan 0.000 0.468 147 T N 2.198 116.635 114.554 -0.194 0.000 2.833 147 T HA 0.065 4.415 4.350 -0.001 0.000 0.269 147 T C 1.876 176.432 174.700 -0.241 0.000 1.054 147 T CA 0.827 62.809 62.100 -0.196 0.000 1.135 147 T CB -0.289 68.431 68.868 -0.248 0.000 0.869 147 T HN 0.366 nan 8.240 nan 0.000 0.466 148 I N 0.678 120.971 120.570 -0.461 0.000 2.500 148 I HA -0.090 4.080 4.170 -0.001 0.000 0.252 148 I C 2.751 178.866 176.117 -0.003 0.000 1.142 148 I CA 0.787 61.822 61.300 -0.441 0.000 1.451 148 I CB -0.325 37.341 38.000 -0.556 0.000 1.093 148 I HN 0.198 nan 8.210 nan 0.000 0.430 149 Q N 0.072 119.907 119.800 0.057 0.000 2.124 149 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 149 Q C 2.174 178.271 176.000 0.163 0.000 0.977 149 Q CA 1.431 57.306 55.803 0.121 0.000 0.850 149 Q CB -0.512 28.293 28.738 0.111 0.000 0.901 149 Q HN 0.636 nan 8.270 nan 0.000 0.429 150 H N 0.037 119.148 119.070 0.070 0.000 2.357 150 H HA -0.132 4.423 4.556 -0.001 0.000 0.301 150 H C 1.887 177.333 175.328 0.196 0.000 1.082 150 H CA 1.198 57.301 56.048 0.092 0.000 1.342 150 H CB -0.211 29.580 29.762 0.047 0.000 1.389 150 H HN 0.196 nan 8.280 nan 0.000 0.511 151 F N 1.967 121.999 119.950 0.137 0.000 2.102 151 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 151 F C 2.674 178.591 175.800 0.195 0.000 1.105 151 F CA 1.558 59.658 58.000 0.167 0.000 1.239 151 F CB -0.150 38.976 39.000 0.210 0.000 0.991 151 F HN 0.030 nan 8.300 nan 0.000 0.474 152 R N -1.454 119.248 120.500 0.336 0.000 2.148 152 R HA -0.141 4.198 4.340 -0.001 0.000 0.223 152 R C 2.060 178.418 176.300 0.097 0.000 1.088 152 R CA 1.256 57.560 56.100 0.340 0.000 0.985 152 R CB -0.795 29.721 30.300 0.360 0.000 0.880 152 R HN 0.453 nan 8.270 nan 0.000 0.451 153 H N 0.947 119.985 119.070 -0.054 0.000 2.299 153 H HA -0.092 4.463 4.556 -0.001 0.000 0.302 153 H C 2.201 177.423 175.328 -0.177 0.000 1.078 153 H CA 2.430 58.399 56.048 -0.131 0.000 1.323 153 H CB -0.032 29.653 29.762 -0.128 0.000 1.381 153 H HN 0.172 nan 8.280 nan 0.000 0.498 154 T N -2.266 112.212 114.554 -0.125 0.000 2.962 154 T HA 0.005 4.354 4.350 -0.001 0.000 0.270 154 T C 2.060 176.667 174.700 -0.155 0.000 1.088 154 T CA 0.881 62.882 62.100 -0.164 0.000 1.127 154 T CB -0.483 68.263 68.868 -0.203 0.000 0.883 154 T HN 0.426 nan 8.240 nan 0.000 0.493 155 A N 0.790 123.529 122.820 -0.135 0.000 1.975 155 A HA 0.381 4.701 4.320 -0.001 0.000 0.215 155 A C 2.187 179.761 177.584 -0.017 0.000 1.170 155 A CA 0.848 52.864 52.037 -0.035 0.000 0.656 155 A CB -0.585 18.488 19.000 0.122 0.000 0.821 155 A HN 0.461 nan 8.150 nan 0.000 0.449 156 L N -0.462 120.642 121.223 -0.199 0.000 2.095 156 L HA -0.034 4.305 4.340 -0.001 0.000 0.204 156 L C 2.385 179.071 176.870 -0.306 0.000 1.080 156 L CA 2.305 56.873 54.840 -0.454 0.000 0.759 156 L CB -0.570 41.078 42.059 -0.685 0.000 0.914 156 L HN 0.522 nan 8.230 nan 0.000 0.439 157 Q N -0.877 118.729 119.800 -0.323 0.000 2.170 157 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 157 Q C 2.065 177.979 176.000 -0.145 0.000 0.976 157 Q CA 1.558 57.202 55.803 -0.266 0.000 0.858 157 Q CB -0.094 28.448 28.738 -0.326 0.000 0.907 157 Q HN 0.664 nan 8.270 nan 0.000 0.433 158 A N 0.230 122.985 122.820 -0.109 0.000 1.898 158 A HA 0.030 4.350 4.320 -0.001 0.000 0.214 158 A C 2.178 179.739 177.584 -0.039 0.000 1.183 158 A CA 1.250 53.252 52.037 -0.059 0.000 0.622 158 A CB -0.724 18.250 19.000 -0.043 0.000 0.824 158 A HN 0.476 nan 8.150 nan 0.000 0.444 159 A N -0.650 122.161 122.820 -0.016 0.000 2.066 159 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 159 A C 1.968 179.552 177.584 -0.001 0.000 1.157 159 A CA 1.168 53.216 52.037 0.019 0.000 0.670 159 A CB -0.343 18.738 19.000 0.135 0.000 0.804 159 A HN 0.399 nan 8.150 nan 0.000 0.453 160 I N 0.191 120.734 120.570 -0.044 0.000 2.333 160 I HA -0.130 4.039 4.170 -0.001 0.000 0.246 160 I C 1.492 177.580 176.117 -0.048 0.000 1.106 160 I CA 1.309 62.573 61.300 -0.059 0.000 1.411 160 I CB -1.279 36.656 38.000 -0.110 0.000 1.082 160 I HN 0.329 nan 8.210 nan 0.000 0.420 161 N N 0.939 119.609 118.700 -0.051 0.000 2.520 161 N HA -0.178 4.561 4.740 -0.001 0.000 0.185 161 N C 1.571 177.064 175.510 -0.029 0.000 1.068 161 N CA 0.744 53.771 53.050 -0.039 0.000 0.911 161 N CB 0.053 38.517 38.487 -0.038 0.000 0.961 161 N HN 0.492 nan 8.380 nan 0.000 0.446 162 K N -1.773 118.611 120.400 -0.027 0.000 2.335 162 K HA 0.218 4.537 4.320 -0.001 0.000 0.195 162 K C 1.182 177.769 176.600 -0.021 0.000 1.058 162 K CA 0.619 56.892 56.287 -0.022 0.000 0.988 162 K CB 0.193 32.680 32.500 -0.022 0.000 0.880 162 K HN -0.137 nan 8.250 nan 0.000 0.513 163 T N 1.277 115.819 114.554 -0.020 0.000 2.866 163 T HA 0.085 4.434 4.350 -0.001 0.000 0.250 163 T C 0.537 175.225 174.700 -0.019 0.000 1.033 163 T CA 0.421 62.510 62.100 -0.018 0.000 1.145 163 T CB 0.142 69.003 68.868 -0.012 0.000 0.866 163 T HN -0.054 nan 8.240 nan 0.000 0.434 164 V N 3.729 123.630 119.914 -0.022 0.000 2.397 164 V HA 0.266 4.386 4.120 -0.001 0.000 0.262 164 V C -0.185 175.897 176.094 -0.020 0.000 1.047 164 V CA -0.074 62.213 62.300 -0.022 0.000 1.003 164 V CB -0.171 31.636 31.823 -0.027 0.000 1.037 164 V HN 0.361 nan 8.190 nan 0.000 0.480 165 K N 2.760 123.149 120.400 -0.017 0.000 2.350 165 K HA 0.814 5.133 4.320 -0.001 0.000 0.241 165 K C 0.978 177.570 176.600 -0.013 0.000 0.994 165 K CA -0.342 55.936 56.287 -0.015 0.000 0.839 165 K CB 1.788 34.280 32.500 -0.014 0.000 1.244 165 K HN 0.626 nan 8.250 nan 0.000 0.443 166 G N 0.691 109.484 108.800 -0.012 0.000 2.179 166 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 166 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 166 G C -0.546 174.348 174.900 -0.010 0.000 0.977 166 G CA 0.187 45.280 45.100 -0.010 0.000 0.641 166 G HN 0.763 nan 8.290 nan 0.000 0.533 167 D N -0.600 119.794 120.400 -0.012 0.000 2.737 167 D HA -0.164 4.476 4.640 -0.001 0.000 0.238 167 D C 0.247 176.540 176.300 -0.010 0.000 1.157 167 D CA 1.430 55.423 54.000 -0.011 0.000 0.694 167 D CB -1.366 39.428 40.800 -0.010 0.000 1.021 167 D HN 0.707 nan 8.370 nan 0.000 0.420 168 N N 1.119 119.812 118.700 -0.011 0.000 2.671 168 N HA 0.110 4.849 4.740 -0.001 0.000 0.274 168 N C -0.058 175.446 175.510 -0.010 0.000 1.188 168 N CA -0.030 53.014 53.050 -0.010 0.000 1.065 168 N CB 0.065 38.546 38.487 -0.010 0.000 1.415 168 N HN 0.357 nan 8.380 nan 0.000 0.511 169 L N 1.732 122.950 121.223 -0.008 0.000 2.436 169 L HA 0.291 4.631 4.340 -0.001 0.000 0.265 169 L C 0.410 177.276 176.870 -0.007 0.000 1.168 169 L CA -1.052 53.783 54.840 -0.008 0.000 0.815 169 L CB 0.950 43.005 42.059 -0.007 0.000 1.109 169 L HN 0.057 nan 8.230 nan 0.000 0.462 170 V N 1.457 121.367 119.914 -0.007 0.000 2.572 170 V HA -0.050 4.069 4.120 -0.001 0.000 0.291 170 V C 0.490 176.581 176.094 -0.005 0.000 1.039 170 V CA -0.192 62.105 62.300 -0.006 0.000 1.055 170 V CB 0.888 32.708 31.823 -0.006 0.000 0.969 170 V HN 0.673 nan 8.190 nan 0.000 0.482 171 D N 3.501 123.898 120.400 -0.005 0.000 2.434 171 D HA -0.013 4.626 4.640 -0.001 0.000 0.252 171 D C 1.118 177.416 176.300 -0.004 0.000 1.185 171 D CA 0.177 54.174 54.000 -0.004 0.000 0.886 171 D CB 0.945 41.742 40.800 -0.004 0.000 1.148 171 D HN 0.598 nan 8.370 nan 0.000 0.483 172 I N 3.272 123.840 120.570 -0.003 0.000 2.530 172 I HA -0.322 3.847 4.170 -0.001 0.000 0.257 172 I C 2.073 178.188 176.117 -0.003 0.000 1.179 172 I CA 1.185 62.483 61.300 -0.003 0.000 1.440 172 I CB 0.118 38.117 38.000 -0.003 0.000 1.087 172 I HN 0.387 nan 8.210 nan 0.000 0.440 173 S N 0.380 116.078 115.700 -0.003 0.000 2.402 173 S HA -0.196 4.273 4.470 -0.001 0.000 0.229 173 S C 1.882 176.480 174.600 -0.002 0.000 1.021 173 S CA 0.872 59.071 58.200 -0.002 0.000 0.974 173 S CB -0.451 62.747 63.200 -0.002 0.000 0.800 173 S HN 0.498 nan 8.310 nan 0.000 0.484 174 K N 0.536 120.934 120.400 -0.003 0.000 2.365 174 K HA 0.132 4.452 4.320 -0.001 0.000 0.199 174 K C 1.295 177.894 176.600 -0.002 0.000 1.045 174 K CA 0.865 57.151 56.287 -0.003 0.000 0.962 174 K CB -0.059 32.439 32.500 -0.003 0.000 0.759 174 K HN 0.320 nan 8.250 nan 0.000 0.469 175 V N 0.325 120.237 119.914 -0.002 0.000 3.621 175 V HA 0.149 4.268 4.120 -0.001 0.000 0.263 175 V C 0.519 176.612 176.094 -0.002 0.000 1.272 175 V CA 0.007 62.305 62.300 -0.002 0.000 1.080 175 V CB 0.616 32.438 31.823 -0.003 0.000 0.816 175 V HN 0.131 nan 8.190 nan 0.000 0.451 176 A N 0.508 123.327 122.820 -0.002 0.000 2.320 176 A HA 0.475 4.794 4.320 -0.001 0.000 0.287 176 A C 0.264 177.847 177.584 -0.001 0.000 1.181 176 A CA -0.127 51.909 52.037 -0.002 0.000 0.831 176 A CB -0.168 18.831 19.000 -0.002 0.000 1.102 176 A HN 0.495 nan 8.150 nan 0.000 0.513 177 D N 1.125 121.524 120.400 -0.001 0.000 2.705 177 D HA -0.209 4.430 4.640 -0.001 0.000 0.240 177 D C 1.046 177.346 176.300 -0.001 0.000 1.137 177 D CA 1.137 55.136 54.000 -0.001 0.000 0.677 177 D CB -1.535 39.264 40.800 -0.001 0.000 1.049 177 D HN 0.880 nan 8.370 nan 0.000 0.427 178 A N 0.131 122.951 122.820 -0.001 0.000 2.076 178 A HA 0.060 4.379 4.320 -0.001 0.000 0.220 178 A C 2.476 180.060 177.584 -0.001 0.000 1.160 178 A CA 2.275 54.311 52.037 -0.001 0.000 0.653 178 A CB -0.222 18.777 19.000 -0.001 0.000 0.801 178 A HN 0.650 nan 8.150 nan 0.000 0.455 179 A N -0.212 122.607 122.820 -0.001 0.000 1.870 179 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 179 A C 2.385 179.969 177.584 -0.001 0.000 1.224 179 A CA 2.224 54.261 52.037 -0.001 0.000 0.650 179 A CB -1.544 17.455 19.000 -0.000 0.000 0.836 179 A HN 0.979 nan 8.150 nan 0.000 0.454 180 G N -1.080 107.719 108.800 -0.001 0.000 2.776 180 G HA2 0.142 4.101 3.960 -0.001 0.000 0.209 180 G HA3 0.142 4.101 3.960 -0.001 0.000 0.209 180 G C 0.562 175.462 174.900 -0.001 0.000 1.145 180 G CA 0.496 45.596 45.100 -0.001 0.000 0.791 180 G HN 0.570 nan 8.290 nan 0.000 0.530 181 K N 0.015 120.415 120.400 -0.001 0.000 2.244 181 K HA 0.565 4.884 4.320 -0.001 0.000 0.260 181 K C -0.824 175.776 176.600 -0.001 0.000 0.951 181 K CA -0.776 55.511 56.287 -0.001 0.000 0.826 181 K CB 1.906 34.405 32.500 -0.001 0.000 1.108 181 K HN -0.101 nan 8.250 nan 0.000 0.433 182 K N 1.103 121.502 120.400 -0.001 0.000 2.426 182 K HA 0.565 4.885 4.320 -0.001 0.000 0.254 182 K C -1.019 175.580 176.600 -0.001 0.000 0.936 182 K CA -0.485 55.801 56.287 -0.001 0.000 0.801 182 K CB 1.839 34.339 32.500 -0.000 0.000 1.139 182 K HN 0.736 nan 8.250 nan 0.000 0.424 183 G N 2.454 111.253 108.800 -0.001 0.000 2.658 183 G HA2 0.479 4.438 3.960 -0.001 0.000 0.292 183 G HA3 0.479 4.438 3.960 -0.001 0.000 0.292 183 G C -1.278 173.621 174.900 -0.001 0.000 1.320 183 G CA -0.864 44.235 45.100 -0.001 0.000 0.933 183 G HN 0.454 nan 8.290 nan 0.000 0.476 184 K N 0.595 120.994 120.400 -0.001 0.000 2.201 184 K HA 0.312 4.632 4.320 -0.001 0.000 0.278 184 K C 1.072 177.671 176.600 -0.002 0.000 1.027 184 K CA -0.722 55.565 56.287 -0.001 0.000 0.909 184 K CB 2.449 34.949 32.500 -0.001 0.000 1.062 184 K HN 0.149 nan 8.250 nan 0.000 0.465 185 V N 2.341 122.255 119.914 -0.001 0.000 2.660 185 V HA -0.271 3.848 4.120 -0.001 0.000 0.257 185 V C 1.421 177.514 176.094 -0.002 0.000 1.088 185 V CA 1.684 63.983 62.300 -0.002 0.000 1.106 185 V CB -0.544 31.279 31.823 -0.001 0.000 0.686 185 V HN 0.793 nan 8.190 nan 0.000 0.481 186 D N 0.715 121.114 120.400 -0.002 0.000 2.172 186 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 186 D C 2.265 178.563 176.300 -0.004 0.000 0.999 186 D CA 1.752 55.750 54.000 -0.003 0.000 0.856 186 D CB -0.223 40.575 40.800 -0.002 0.000 0.934 186 D HN 0.495 nan 8.370 nan 0.000 0.453 187 A N 0.683 123.500 122.820 -0.004 0.000 1.958 187 A HA -0.155 4.164 4.320 -0.001 0.000 0.221 187 A C 2.390 179.970 177.584 -0.006 0.000 1.178 187 A CA 2.296 54.330 52.037 -0.005 0.000 0.642 187 A CB -1.046 17.952 19.000 -0.004 0.000 0.816 187 A HN 0.342 nan 8.150 nan 0.000 0.453 188 G N -0.744 108.052 108.800 -0.006 0.000 2.484 188 G HA2 0.140 4.099 3.960 -0.001 0.000 0.218 188 G HA3 0.140 4.099 3.960 -0.001 0.000 0.218 188 G C 0.702 175.596 174.900 -0.010 0.000 1.130 188 G CA 0.276 45.371 45.100 -0.008 0.000 0.784 188 G HN 0.504 nan 8.290 nan 0.000 0.543 189 I N 1.138 121.703 120.570 -0.009 0.000 2.588 189 I HA 0.231 4.400 4.170 -0.001 0.000 0.283 189 I C -0.509 175.602 176.117 -0.011 0.000 1.119 189 I CA -0.069 61.225 61.300 -0.010 0.000 1.419 189 I CB 1.460 39.456 38.000 -0.007 0.000 1.394 189 I HN -0.248 nan 8.210 nan 0.000 0.562 190 V N 6.284 126.190 119.914 -0.014 0.000 2.668 190 V HA 0.240 4.359 4.120 -0.001 0.000 0.304 190 V C -0.170 175.915 176.094 -0.015 0.000 1.071 190 V CA -1.171 61.120 62.300 -0.015 0.000 0.894 190 V CB 1.878 33.689 31.823 -0.020 0.000 1.008 190 V HN 0.565 nan 8.190 nan 0.000 0.425 191 K N 2.682 123.077 120.400 -0.009 0.000 2.451 191 K HA 0.289 4.608 4.320 -0.001 0.000 0.280 191 K C 1.117 177.717 176.600 -0.001 0.000 1.020 191 K CA 0.415 56.702 56.287 -0.000 0.000 1.008 191 K CB 1.193 33.694 32.500 0.002 0.000 0.917 191 K HN 0.832 nan 8.250 nan 0.000 0.478 192 A N 1.834 124.663 122.820 0.014 0.000 2.072 192 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 192 A C 0.830 178.452 177.584 0.064 0.000 1.156 192 A CA 1.397 53.440 52.037 0.009 0.000 0.701 192 A CB -0.001 18.970 19.000 -0.047 0.000 0.816 192 A HN 0.814 nan 8.150 nan 0.000 0.458 193 S N -2.957 112.793 115.700 0.083 0.000 2.815 193 S HA 0.573 5.042 4.470 -0.001 0.000 0.296 193 S C -0.193 174.401 174.600 -0.010 0.000 1.224 193 S CA -0.108 58.121 58.200 0.048 0.000 0.938 193 S CB 0.415 63.671 63.200 0.094 0.000 1.285 193 S HN 1.308 nan 8.310 nan 0.000 0.549 194 A N 2.362 125.148 122.820 -0.057 0.000 2.639 194 A HA 0.522 4.841 4.320 -0.001 0.000 0.295 194 A C 0.754 178.292 177.584 -0.077 0.000 1.443 194 A CA 0.139 52.135 52.037 -0.068 0.000 1.117 194 A CB -1.625 17.322 19.000 -0.088 0.000 1.098 194 A HN 1.516 nan 8.150 nan 0.000 0.552 195 S N 2.256 117.929 115.700 -0.045 0.000 2.525 195 S HA 0.272 4.741 4.470 -0.001 0.000 0.285 195 S C 0.278 174.852 174.600 -0.044 0.000 1.283 195 S CA -0.161 58.016 58.200 -0.037 0.000 1.072 195 S CB 0.729 63.920 63.200 -0.015 0.000 0.867 195 S HN 0.625 nan 8.310 nan 0.000 0.492 196 K N 1.986 122.356 120.400 -0.050 0.000 2.564 196 K HA 0.402 4.721 4.320 -0.001 0.000 0.201 196 K C 0.517 177.100 176.600 -0.029 0.000 1.086 196 K CA -0.066 56.195 56.287 -0.044 0.000 1.062 196 K CB 0.957 33.420 32.500 -0.062 0.000 0.849 196 K HN 0.962 nan 8.250 nan 0.000 0.529 197 G N 0.431 109.220 108.800 -0.019 0.000 2.352 197 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.283 197 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.283 197 G C -0.972 173.932 174.900 0.006 0.000 1.308 197 G CA -0.599 44.498 45.100 -0.005 0.000 0.892 197 G HN -0.048 nan 8.290 nan 0.000 0.504 198 D N 0.016 120.426 120.400 0.017 0.000 2.213 198 D HA 0.054 4.693 4.640 -0.001 0.000 0.205 198 D C 1.063 177.392 176.300 0.050 0.000 0.961 198 D CA 0.989 55.006 54.000 0.029 0.000 0.853 198 D CB 0.260 41.076 40.800 0.027 0.000 0.967 198 D HN 0.444 nan 8.370 nan 0.000 0.496 199 E N 0.563 120.792 120.200 0.048 0.000 2.366 199 E HA -0.012 4.337 4.350 -0.001 0.000 0.266 199 E C -0.774 175.872 176.600 0.077 0.000 1.015 199 E CA -0.302 56.143 56.400 0.076 0.000 0.906 199 E CB 0.062 29.799 29.700 0.061 0.000 0.979 199 E HN -0.116 nan 8.360 nan 0.000 0.443 200 F N 4.496 124.434 119.950 -0.019 0.000 2.467 200 F HA 0.209 4.735 4.527 -0.001 0.000 0.362 200 F C 0.552 176.287 175.800 -0.108 0.000 1.090 200 F CA 0.410 58.355 58.000 -0.092 0.000 1.202 200 F CB 0.719 39.648 39.000 -0.118 0.000 1.113 200 F HN 0.486 nan 8.300 nan 0.000 0.541 201 S N 2.039 117.197 115.700 -0.904 0.000 3.053 201 S HA 0.100 4.569 4.470 -0.001 0.000 0.255 201 S C -0.268 173.794 174.600 -0.897 0.000 0.976 201 S CA -0.558 57.249 58.200 -0.655 0.000 1.159 201 S CB -0.399 62.684 63.200 -0.196 0.000 1.110 201 S HN 0.631 nan 8.310 nan 0.000 0.633 202 D N 2.018 121.518 120.400 -1.500 0.000 2.600 202 D HA 0.331 4.970 4.640 -0.001 0.000 0.226 202 D C -1.158 174.690 176.300 -0.753 0.000 1.119 202 D CA -0.034 53.428 54.000 -0.897 0.000 1.051 202 D CB -0.571 39.828 40.800 -0.669 0.000 1.106 202 D HN 0.237 nan 8.370 nan 0.000 0.491 203 F N -0.115 119.668 119.950 -0.278 0.000 2.458 203 F HA 0.200 4.726 4.527 -0.001 0.000 0.330 203 F C 1.626 177.310 175.800 -0.193 0.000 1.082 203 F CA -1.057 56.863 58.000 -0.134 0.000 0.995 203 F CB 1.812 40.769 39.000 -0.072 0.000 1.170 203 F HN 0.010 nan 8.300 nan 0.000 0.478 204 S N 1.081 116.878 115.700 0.162 0.000 2.574 204 S HA 0.265 4.734 4.470 -0.001 0.000 0.242 204 S C -0.429 174.258 174.600 0.145 0.000 0.982 204 S CA -0.499 57.747 58.200 0.078 0.000 0.977 204 S CB -1.258 61.990 63.200 0.079 0.000 0.814 204 S HN 0.386 nan 8.310 nan 0.000 0.464 205 F N 0.285 120.338 119.950 0.172 0.000 2.425 205 F HA 0.660 5.187 4.527 -0.001 0.000 0.331 205 F C -0.085 175.753 175.800 0.063 0.000 1.085 205 F CA -1.542 56.534 58.000 0.125 0.000 1.028 205 F CB 0.853 39.948 39.000 0.158 0.000 1.177 205 F HN -0.243 nan 8.300 nan 0.000 0.487 206 K N 3.178 123.720 120.400 0.237 0.000 2.294 206 K HA 0.033 4.352 4.320 -0.001 0.000 0.288 206 K C -0.084 176.641 176.600 0.209 0.000 1.072 206 K CA 0.022 56.382 56.287 0.121 0.000 0.960 206 K CB 0.282 32.835 32.500 0.090 0.000 1.043 206 K HN 0.759 nan 8.250 nan 0.000 0.455 207 E N 1.740 122.007 120.200 0.111 0.000 2.413 207 E HA 0.001 4.351 4.350 -0.001 0.000 0.263 207 E C 0.096 176.742 176.600 0.078 0.000 1.015 207 E CA -0.322 56.182 56.400 0.174 0.000 0.916 207 E CB 0.580 30.305 29.700 0.041 0.000 0.947 207 E HN 0.645 nan 8.360 nan 0.000 0.440 208 G N 3.217 112.043 108.800 0.044 0.000 2.361 208 G HA2 0.041 4.001 3.960 -0.001 0.000 0.260 208 G HA3 0.041 4.001 3.960 -0.001 0.000 0.260 208 G C -0.086 174.790 174.900 -0.040 0.000 1.261 208 G CA -0.472 44.610 45.100 -0.030 0.000 0.897 208 G HN 0.679 nan 8.290 nan 0.000 0.499 209 N N 1.033 119.712 118.700 -0.035 0.000 2.642 209 N HA 0.093 4.832 4.740 -0.001 0.000 0.308 209 N C -0.539 174.953 175.510 -0.029 0.000 1.914 209 N CA -0.549 52.482 53.050 -0.031 0.000 0.893 209 N CB 0.836 39.313 38.487 -0.017 0.000 1.322 209 N HN 0.132 nan 8.380 nan 0.000 0.490 210 T N 0.525 115.052 114.554 -0.046 0.000 2.756 210 T HA 0.561 4.911 4.350 -0.001 0.000 0.290 210 T C 0.252 174.931 174.700 -0.034 0.000 0.985 210 T CA -0.479 61.602 62.100 -0.031 0.000 0.955 210 T CB 1.185 70.034 68.868 -0.032 0.000 0.930 210 T HN 0.463 nan 8.240 nan 0.000 0.451 211 A N 4.116 126.931 122.820 -0.008 0.000 2.548 211 A HA 0.467 4.786 4.320 -0.001 0.000 0.247 211 A C 0.702 178.295 177.584 0.014 0.000 1.067 211 A CA 0.122 52.161 52.037 0.004 0.000 0.757 211 A CB -0.164 18.847 19.000 0.018 0.000 0.996 211 A HN 0.745 nan 8.150 nan 0.000 0.504 212 T N 2.586 117.154 114.554 0.024 0.000 2.924 212 T HA 0.532 4.881 4.350 -0.001 0.000 0.291 212 T C -0.079 174.677 174.700 0.093 0.000 1.045 212 T CA -0.558 61.580 62.100 0.062 0.000 1.015 212 T CB 1.095 70.018 68.868 0.092 0.000 1.103 212 T HN 0.471 nan 8.240 nan 0.000 0.496 213 L N 2.217 123.509 121.223 0.116 0.000 2.319 213 L HA 0.332 4.671 4.340 -0.001 0.000 0.280 213 L C 0.503 177.450 176.870 0.128 0.000 1.099 213 L CA -0.406 54.503 54.840 0.115 0.000 0.828 213 L CB 0.511 42.642 42.059 0.121 0.000 1.150 213 L HN 0.417 nan 8.230 nan 0.000 0.442 214 K N 3.670 124.137 120.400 0.113 0.000 2.297 214 K HA 0.120 4.439 4.320 -0.001 0.000 0.286 214 K C 1.105 177.776 176.600 0.119 0.000 1.053 214 K CA -0.580 55.775 56.287 0.113 0.000 0.940 214 K CB 1.509 34.069 32.500 0.101 0.000 1.019 214 K HN 0.527 nan 8.250 nan 0.000 0.475 215 I N 3.171 123.810 120.570 0.115 0.000 2.367 215 I HA -0.338 3.831 4.170 -0.001 0.000 0.256 215 I C 1.917 178.160 176.117 0.209 0.000 1.132 215 I CA 1.653 63.041 61.300 0.145 0.000 1.397 215 I CB -0.784 37.292 38.000 0.127 0.000 1.074 215 I HN 0.807 nan 8.210 nan 0.000 0.435 216 A N -0.059 122.876 122.820 0.193 0.000 1.930 216 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 216 A C 1.950 179.678 177.584 0.239 0.000 1.175 216 A CA 1.662 53.849 52.037 0.250 0.000 0.627 216 A CB -0.464 18.646 19.000 0.184 0.000 0.815 216 A HN 0.422 nan 8.150 nan 0.000 0.443 217 D N 0.674 121.173 120.400 0.165 0.000 2.084 217 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 217 D C 1.870 178.246 176.300 0.125 0.000 0.990 217 D CA 1.845 55.922 54.000 0.127 0.000 0.826 217 D CB -0.549 40.311 40.800 0.099 0.000 0.971 217 D HN 0.697 nan 8.370 nan 0.000 0.453 218 I N -1.726 118.922 120.570 0.130 0.000 3.241 218 I HA -0.079 4.090 4.170 -0.001 0.000 0.280 218 I C 1.942 178.148 176.117 0.149 0.000 1.320 218 I CA 0.548 61.917 61.300 0.116 0.000 1.413 218 I CB -0.380 37.648 38.000 0.046 0.000 1.060 218 I HN -0.173 nan 8.210 nan 0.000 0.500 219 F N 1.728 121.675 119.950 -0.004 0.000 2.315 219 F HA 0.123 4.649 4.527 -0.001 0.000 0.284 219 F C 2.109 177.864 175.800 -0.076 0.000 1.049 219 F CA 1.025 58.971 58.000 -0.089 0.000 1.323 219 F CB -0.320 38.562 39.000 -0.197 0.000 1.113 219 F HN -0.178 nan 8.300 nan 0.000 0.544 220 V N 1.078 120.924 119.914 -0.113 0.000 2.515 220 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 220 V C 2.388 178.392 176.094 -0.150 0.000 1.058 220 V CA 2.050 64.232 62.300 -0.197 0.000 1.064 220 V CB -0.944 30.873 31.823 -0.009 0.000 0.675 220 V HN 0.485 nan 8.190 nan 0.000 0.461 221 Q N 0.313 120.077 119.800 -0.060 0.000 2.135 221 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 221 Q C 1.041 176.992 176.000 -0.081 0.000 0.981 221 Q CA 1.336 57.123 55.803 -0.028 0.000 0.856 221 Q CB 0.187 28.957 28.738 0.052 0.000 0.902 221 Q HN 0.760 nan 8.270 nan 0.000 0.425 222 E N 0.000 120.123 120.200 -0.128 0.000 2.725 222 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 222 E CA 0.000 56.294 56.400 -0.176 0.000 0.976 222 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 222 E HN 0.000 nan 8.360 nan 0.000 0.440