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 1v0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKYHGLEKI GEGTYGVVYK AQNNYGETFA LKKIRLEKED EGIPSTTIRE DATA SEQUENCE ISILKELKHS NIVKLYDVIH TKKRLVLVFE HLDQDLKKLL DVCEGGLESV DATA SEQUENCE TAKSFLLQLL NGIAYCHDRR VLHRDLKPQN LLINREGELK IADFGLARAF DATA SEQUENCE GXXXXXXXXX IVTLWYRAPD VLMGSKKYST TIDIWSVGCI FAEMVNGTPL DATA SEQUENCE FPGVSEADQL MRIFRILGTP NSKNWPNVTE LPKYDPNFTV YEPLPWESFL DATA SEQUENCE KGLDESGIDL LSKMLKLDPN QRITAKQALE HAYFKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.182 0.000 1.140 1 M CA 0.000 55.363 55.300 0.105 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 E N 2.967 123.244 120.200 0.129 0.000 2.262 2 E HA -0.198 4.098 4.350 -0.091 0.000 0.228 2 E C -0.765 175.760 176.600 -0.124 0.000 1.395 2 E CA 1.749 58.185 56.400 0.061 0.000 0.711 2 E CB -1.265 28.515 29.700 0.132 0.000 1.154 2 E HN 0.660 nan 8.360 nan 0.000 0.368 3 K N -1.429 118.935 120.400 -0.060 0.000 4.868 3 K HA -0.247 4.018 4.320 -0.091 0.000 0.314 3 K C -0.888 175.519 176.600 -0.322 0.000 0.932 3 K CA 0.944 57.160 56.287 -0.118 0.000 0.998 3 K CB -1.417 31.018 32.500 -0.109 0.000 1.704 3 K HN 0.305 nan 8.250 nan 0.000 0.426 4 Y N 0.879 121.212 120.300 0.054 0.000 2.509 4 Y HA 0.565 5.061 4.550 -0.091 0.000 0.341 4 Y C 1.073 177.044 175.900 0.119 0.000 1.038 4 Y CA -0.714 57.430 58.100 0.073 0.000 1.089 4 Y CB 1.498 39.963 38.460 0.008 0.000 1.241 4 Y HN 0.450 nan 8.280 nan 0.000 0.468 5 H N -1.469 117.703 119.070 0.171 0.000 2.941 5 H HA 0.520 5.021 4.556 -0.091 0.000 0.344 5 H C 0.297 175.677 175.328 0.087 0.000 1.235 5 H CA -1.146 54.957 56.048 0.092 0.000 1.149 5 H CB 1.695 31.487 29.762 0.050 0.000 1.885 5 H HN 0.826 nan 8.280 nan 0.000 0.558 6 G N 0.912 109.748 108.800 0.060 0.000 2.314 6 G HA2 -0.254 3.651 3.960 -0.091 0.000 0.292 6 G HA3 -0.254 3.651 3.960 -0.091 0.000 0.292 6 G C -0.490 174.400 174.900 -0.017 0.000 1.059 6 G CA 0.143 45.242 45.100 -0.003 0.000 0.982 6 G HN 0.513 nan 8.290 nan 0.000 0.505 7 L N 0.600 121.823 121.223 0.000 0.000 2.530 7 L HA 0.361 4.646 4.340 -0.091 0.000 0.273 7 L C 0.792 177.719 176.870 0.096 0.000 1.141 7 L CA 0.676 55.509 54.840 -0.012 0.000 0.905 7 L CB 0.964 42.900 42.059 -0.206 0.000 1.202 7 L HN 0.452 nan 8.230 nan 0.000 0.473 8 E N 4.650 124.952 120.200 0.170 0.000 2.155 8 E HA 0.160 4.455 4.350 -0.091 0.000 0.264 8 E C -0.571 176.181 176.600 0.254 0.000 0.886 8 E CA -0.900 55.606 56.400 0.177 0.000 0.752 8 E CB 0.852 30.602 29.700 0.083 0.000 1.133 8 E HN 0.353 nan 8.360 nan 0.000 0.414 9 K N 5.423 125.971 120.400 0.247 0.000 2.419 9 K HA 0.043 4.308 4.320 -0.091 0.000 0.282 9 K C 0.797 177.372 176.600 -0.041 0.000 1.056 9 K CA 0.059 56.342 56.287 -0.006 0.000 1.035 9 K CB 0.393 32.869 32.500 -0.040 0.000 0.921 9 K HN 0.650 nan 8.250 nan 0.000 0.472 10 I N 2.736 123.258 120.570 -0.080 0.000 2.333 10 I HA 0.028 4.143 4.170 -0.091 0.000 0.246 10 I C 1.268 177.342 176.117 -0.072 0.000 1.106 10 I CA 0.975 62.255 61.300 -0.032 0.000 1.411 10 I CB -0.037 37.967 38.000 0.007 0.000 1.082 10 I HN 0.914 nan 8.210 nan 0.000 0.420 11 G N 0.273 108.992 108.800 -0.136 0.000 2.345 11 G HA2 0.084 3.989 3.960 -0.091 0.000 0.285 11 G HA3 0.084 3.989 3.960 -0.091 0.000 0.285 11 G C -1.619 173.191 174.900 -0.149 0.000 1.297 11 G CA -0.697 44.330 45.100 -0.122 0.000 0.875 11 G HN -0.035 nan 8.290 nan 0.000 0.506 12 E N 0.265 120.397 120.200 -0.114 0.000 2.046 12 E HA 0.580 4.876 4.350 -0.091 0.000 0.279 12 E C 0.737 177.275 176.600 -0.103 0.000 0.989 12 E CA 0.431 56.766 56.400 -0.109 0.000 0.798 12 E CB 0.396 30.043 29.700 -0.089 0.000 1.086 12 E HN 0.889 nan 8.360 nan 0.000 0.399 13 G N 2.294 111.035 108.800 -0.099 0.000 2.537 13 G HA2 0.113 4.018 3.960 -0.091 0.000 0.297 13 G HA3 0.113 4.018 3.960 -0.091 0.000 0.297 13 G C 0.815 175.636 174.900 -0.131 0.000 1.310 13 G CA -0.034 45.008 45.100 -0.097 0.000 1.027 13 G HN 0.528 nan 8.290 nan 0.000 0.505 14 T N -0.512 113.935 114.554 -0.179 0.000 2.624 14 T HA -0.195 4.100 4.350 -0.091 0.000 0.268 14 T C 1.551 175.938 174.700 -0.522 0.000 1.041 14 T CA 2.046 63.920 62.100 -0.377 0.000 1.159 14 T CB -0.376 68.189 68.868 -0.506 0.000 0.863 14 T HN 0.456 nan 8.240 nan 0.000 0.434 15 Y N 0.638 120.899 120.300 -0.065 0.000 2.507 15 Y HA 0.519 5.014 4.550 -0.091 0.000 0.254 15 Y C 1.210 177.021 175.900 -0.148 0.000 1.171 15 Y CA -0.327 57.684 58.100 -0.148 0.000 1.238 15 Y CB 0.806 39.137 38.460 -0.215 0.000 1.148 15 Y HN 0.380 nan 8.280 nan 0.000 0.525 16 G N -0.514 108.285 108.800 -0.003 0.000 2.324 16 G HA2 0.253 4.158 3.960 -0.091 0.000 0.293 16 G HA3 0.253 4.158 3.960 -0.091 0.000 0.293 16 G C -1.997 172.883 174.900 -0.033 0.000 1.297 16 G CA -0.668 44.428 45.100 -0.007 0.000 0.853 16 G HN -0.040 nan 8.290 nan 0.000 0.535 17 V N -0.239 119.646 119.914 -0.049 0.000 2.567 17 V HA 0.751 4.816 4.120 -0.091 0.000 0.289 17 V C -0.168 175.798 176.094 -0.215 0.000 1.049 17 V CA -0.439 61.756 62.300 -0.174 0.000 0.969 17 V CB 1.272 32.958 31.823 -0.229 0.000 0.995 17 V HN 0.906 nan 8.190 nan 0.000 0.471 18 V N 7.298 127.038 119.914 -0.290 0.000 2.459 18 V HA 0.556 4.621 4.120 -0.091 0.000 0.295 18 V C -1.007 174.887 176.094 -0.333 0.000 1.029 18 V CA -0.480 61.725 62.300 -0.160 0.000 0.874 18 V CB 1.515 33.312 31.823 -0.044 0.000 0.985 18 V HN 0.884 nan 8.190 nan 0.000 0.438 19 Y N 2.369 122.707 120.300 0.064 0.000 2.462 19 Y HA 0.504 4.999 4.550 -0.091 0.000 0.346 19 Y C 0.174 176.115 175.900 0.069 0.000 0.976 19 Y CA -0.894 57.236 58.100 0.051 0.000 1.044 19 Y CB 1.795 40.271 38.460 0.027 0.000 1.230 19 Y HN 0.509 nan 8.280 nan 0.000 0.455 20 K N 2.042 122.565 120.400 0.205 0.000 2.218 20 K HA 0.815 5.080 4.320 -0.091 0.000 0.276 20 K C -0.913 175.726 176.600 0.065 0.000 1.022 20 K CA -0.138 56.202 56.287 0.088 0.000 0.946 20 K CB 0.607 33.076 32.500 -0.051 0.000 1.000 20 K HN 0.853 nan 8.250 nan 0.000 0.468 21 A N 3.258 126.098 122.820 0.033 0.000 2.588 21 A HA 0.403 4.668 4.320 -0.091 0.000 0.290 21 A C -1.649 175.960 177.584 0.043 0.000 1.136 21 A CA -0.806 51.245 52.037 0.023 0.000 0.681 21 A CB 1.658 20.691 19.000 0.055 0.000 1.282 21 A HN 0.718 nan 8.150 nan 0.000 0.421 22 Q N 0.387 120.166 119.800 -0.035 0.000 2.348 22 Q HA 0.416 4.701 4.340 -0.091 0.000 0.271 22 Q C -0.257 175.896 176.000 0.255 0.000 1.067 22 Q CA -0.996 54.844 55.803 0.062 0.000 0.839 22 Q CB 1.851 30.508 28.738 -0.136 0.000 1.354 22 Q HN 0.879 nan 8.270 nan 0.000 0.447 23 N N 0.393 119.321 118.700 0.380 0.000 2.322 23 N HA 0.002 4.688 4.740 -0.091 0.000 0.270 23 N C 0.222 175.885 175.510 0.255 0.000 1.286 23 N CA -0.239 52.907 53.050 0.159 0.000 0.948 23 N CB 0.258 38.816 38.487 0.117 0.000 1.164 23 N HN 0.467 nan 8.380 nan 0.000 0.551 24 N N -1.514 117.295 118.700 0.182 0.000 2.573 24 N HA -0.074 4.611 4.740 -0.091 0.000 0.187 24 N C 0.100 175.654 175.510 0.073 0.000 1.107 24 N CA 0.525 53.633 53.050 0.097 0.000 0.918 24 N CB -0.277 38.161 38.487 -0.083 0.000 0.966 24 N HN 0.497 nan 8.380 nan 0.000 0.448 25 Y N -1.236 119.084 120.300 0.033 0.000 2.466 25 Y HA 0.329 4.824 4.550 -0.091 0.000 0.272 25 Y C 1.870 177.805 175.900 0.059 0.000 1.169 25 Y CA -0.123 58.001 58.100 0.039 0.000 1.285 25 Y CB -0.340 38.143 38.460 0.038 0.000 1.078 25 Y HN -0.014 nan 8.280 nan 0.000 0.523 26 G N 0.526 109.482 108.800 0.260 0.000 2.148 26 G HA2 -0.298 3.607 3.960 -0.091 0.000 0.254 26 G HA3 -0.298 3.607 3.960 -0.091 0.000 0.254 26 G C -0.096 174.862 174.900 0.096 0.000 0.981 26 G CA 0.208 45.414 45.100 0.177 0.000 0.670 26 G HN 0.484 nan 8.290 nan 0.000 0.528 27 E N 0.520 120.778 120.200 0.097 0.000 2.343 27 E HA 0.519 4.814 4.350 -0.091 0.000 0.269 27 E C -0.059 176.411 176.600 -0.216 0.000 1.047 27 E CA -0.356 55.987 56.400 -0.095 0.000 0.874 27 E CB 0.875 30.462 29.700 -0.189 0.000 1.033 27 E HN 0.069 nan 8.360 nan 0.000 0.409 28 T N 2.687 117.019 114.554 -0.370 0.000 2.817 28 T HA 0.358 4.653 4.350 -0.091 0.000 0.293 28 T C -0.813 173.515 174.700 -0.619 0.000 0.964 28 T CA -0.098 61.791 62.100 -0.353 0.000 1.085 28 T CB -0.037 68.670 68.868 -0.269 0.000 0.921 28 T HN 0.243 nan 8.240 nan 0.000 0.502 29 F N 0.761 120.704 119.950 -0.011 0.000 2.620 29 F HA 0.681 5.153 4.527 -0.092 0.000 0.320 29 F C 0.122 175.976 175.800 0.090 0.000 1.069 29 F CA -1.372 56.651 58.000 0.039 0.000 0.953 29 F CB 1.572 40.548 39.000 -0.040 0.000 1.322 29 F HN 0.523 nan 8.300 nan 0.000 0.479 30 A N 2.440 125.505 122.820 0.409 0.000 2.271 30 A HA 0.792 5.057 4.320 -0.091 0.000 0.317 30 A C -1.223 176.538 177.584 0.295 0.000 1.245 30 A CA -0.544 51.700 52.037 0.345 0.000 0.857 30 A CB 0.366 19.572 19.000 0.342 0.000 1.175 30 A HN 0.728 nan 8.150 nan 0.000 0.512 31 L N 2.461 123.812 121.223 0.214 0.000 2.282 31 L HA 0.472 4.757 4.340 -0.091 0.000 0.288 31 L C 0.338 177.361 176.870 0.255 0.000 1.033 31 L CA -0.413 54.519 54.840 0.152 0.000 0.807 31 L CB 1.544 43.621 42.059 0.030 0.000 1.209 31 L HN 0.717 nan 8.230 nan 0.000 0.423 32 K N 4.366 124.925 120.400 0.265 0.000 2.316 32 K HA 0.223 4.489 4.320 -0.091 0.000 0.267 32 K C -0.488 176.228 176.600 0.193 0.000 1.025 32 K CA -0.654 55.784 56.287 0.251 0.000 0.896 32 K CB 0.984 33.701 32.500 0.361 0.000 1.124 32 K HN 0.404 nan 8.250 nan 0.000 0.451 33 K N 6.980 127.497 120.400 0.194 0.000 2.292 33 K HA 0.120 4.385 4.320 -0.091 0.000 0.290 33 K C -0.008 176.646 176.600 0.089 0.000 1.083 33 K CA -0.617 55.764 56.287 0.156 0.000 0.918 33 K CB 0.362 32.997 32.500 0.225 0.000 1.089 33 K HN 0.546 nan 8.250 nan 0.000 0.473 34 I N 4.748 125.349 120.570 0.053 0.000 2.662 34 I HA -0.032 4.083 4.170 -0.091 0.000 0.285 34 I C 1.013 177.100 176.117 -0.050 0.000 1.161 34 I CA 0.483 61.759 61.300 -0.040 0.000 1.415 34 I CB 0.005 37.934 38.000 -0.120 0.000 1.385 34 I HN 0.606 nan 8.210 nan 0.000 0.552 35 R N 7.333 127.792 120.500 -0.069 0.000 2.370 35 R HA 0.308 4.593 4.340 -0.091 0.000 0.309 35 R C -1.104 175.152 176.300 -0.073 0.000 1.059 35 R CA -0.407 55.664 56.100 -0.049 0.000 0.981 35 R CB 0.349 30.622 30.300 -0.045 0.000 0.972 35 R HN 0.545 nan 8.270 nan 0.000 0.437 36 L N 4.719 125.922 121.223 -0.034 0.000 2.276 36 L HA 0.174 4.459 4.340 -0.091 0.000 0.286 36 L C 1.153 178.018 176.870 -0.007 0.000 1.024 36 L CA -0.535 54.291 54.840 -0.023 0.000 0.826 36 L CB 1.644 43.706 42.059 0.004 0.000 1.211 36 L HN 0.642 nan 8.230 nan 0.000 0.422 37 E N 2.509 122.705 120.200 -0.007 0.000 2.097 37 E HA -0.151 4.144 4.350 -0.091 0.000 0.196 37 E C 0.052 176.658 176.600 0.011 0.000 1.000 37 E CA 1.629 58.030 56.400 0.002 0.000 0.804 37 E CB 0.185 29.889 29.700 0.007 0.000 0.740 37 E HN 0.381 nan 8.360 nan 0.000 0.454 38 K N 0.343 120.754 120.400 0.017 0.000 2.478 38 K HA 0.103 4.369 4.320 -0.091 0.000 0.236 38 K C 0.392 177.007 176.600 0.025 0.000 1.021 38 K CA -0.080 56.219 56.287 0.021 0.000 1.010 38 K CB 1.305 33.820 32.500 0.024 0.000 1.331 38 K HN 0.000 nan 8.250 nan 0.000 0.470 39 E N 2.536 122.750 120.200 0.023 0.000 2.130 39 E HA -0.270 4.026 4.350 -0.091 0.000 0.196 39 E C 0.549 177.169 176.600 0.033 0.000 0.998 39 E CA 1.929 58.346 56.400 0.028 0.000 0.806 39 E CB 0.205 29.920 29.700 0.024 0.000 0.738 39 E HN 0.466 nan 8.360 nan 0.000 0.459 40 D N 0.020 120.437 120.400 0.029 0.000 2.277 40 D HA -0.133 4.452 4.640 -0.091 0.000 0.208 40 D C 1.686 178.006 176.300 0.034 0.000 0.962 40 D CA 1.041 55.059 54.000 0.029 0.000 0.865 40 D CB -0.141 40.673 40.800 0.023 0.000 0.939 40 D HN 0.492 nan 8.370 nan 0.000 0.510 41 E N 0.855 121.076 120.200 0.037 0.000 2.110 41 E HA -0.038 4.258 4.350 -0.091 0.000 0.193 41 E C 0.729 177.359 176.600 0.050 0.000 0.988 41 E CA 0.984 57.408 56.400 0.040 0.000 0.804 41 E CB 0.117 29.841 29.700 0.040 0.000 0.745 41 E HN 0.178 nan 8.360 nan 0.000 0.458 42 G N -0.067 108.771 108.800 0.063 0.000 2.716 42 G HA2 -0.222 3.683 3.960 -0.091 0.000 0.686 42 G HA3 -0.222 3.683 3.960 -0.091 0.000 0.686 42 G C -0.508 174.449 174.900 0.095 0.000 1.337 42 G CA -0.249 44.904 45.100 0.088 0.000 0.829 42 G HN 0.241 nan 8.290 nan 0.000 0.599 43 I N 3.109 123.755 120.570 0.127 0.000 2.312 43 I HA 0.294 4.409 4.170 -0.091 0.000 0.291 43 I C -1.481 174.682 176.117 0.076 0.000 1.031 43 I CA -1.820 59.523 61.300 0.071 0.000 1.293 43 I CB 1.371 39.349 38.000 -0.037 0.000 1.403 43 I HN 0.318 nan 8.210 nan 0.000 0.484 44 P HA 0.071 nan 4.420 nan 0.000 0.272 44 P C 0.758 178.075 177.300 0.029 0.000 1.230 44 P CA -0.384 62.742 63.100 0.044 0.000 0.788 44 P CB 0.730 32.447 31.700 0.028 0.000 0.949 45 S N -0.427 115.294 115.700 0.036 0.000 2.402 45 S HA -0.151 4.265 4.470 -0.091 0.000 0.229 45 S C 1.758 176.357 174.600 -0.002 0.000 1.021 45 S CA 1.843 60.060 58.200 0.029 0.000 0.974 45 S CB -1.520 61.701 63.200 0.034 0.000 0.800 45 S HN 0.455 nan 8.310 nan 0.000 0.484 46 T N 1.752 116.302 114.554 -0.007 0.000 2.803 46 T HA -0.077 4.218 4.350 -0.091 0.000 0.269 46 T C 1.800 176.470 174.700 -0.051 0.000 1.052 46 T CA 1.986 64.071 62.100 -0.024 0.000 1.136 46 T CB -0.831 68.026 68.868 -0.018 0.000 0.864 46 T HN 0.621 nan 8.240 nan 0.000 0.467 47 T N 1.903 116.421 114.554 -0.060 0.000 2.809 47 T HA 0.046 4.341 4.350 -0.091 0.000 0.260 47 T C 1.898 176.519 174.700 -0.131 0.000 1.039 47 T CA 0.471 62.504 62.100 -0.111 0.000 1.141 47 T CB -0.148 68.670 68.868 -0.083 0.000 0.869 47 T HN 0.183 nan 8.240 nan 0.000 0.437 48 I N 1.804 122.314 120.570 -0.100 0.000 2.208 48 I HA -0.122 3.994 4.170 -0.091 0.000 0.245 48 I C 2.426 178.500 176.117 -0.072 0.000 1.097 48 I CA 1.414 62.655 61.300 -0.098 0.000 1.363 48 I CB -1.015 36.947 38.000 -0.064 0.000 1.051 48 I HN 0.252 nan 8.210 nan 0.000 0.413 49 R N 0.233 120.700 120.500 -0.054 0.000 2.081 49 R HA -0.152 4.134 4.340 -0.091 0.000 0.235 49 R C 2.083 178.345 176.300 -0.062 0.000 1.131 49 R CA 0.949 57.022 56.100 -0.044 0.000 0.960 49 R CB -0.181 30.100 30.300 -0.031 0.000 0.856 49 R HN 0.295 nan 8.270 nan 0.000 0.436 50 E N 0.757 120.904 120.200 -0.088 0.000 2.150 50 E HA -0.109 4.186 4.350 -0.091 0.000 0.193 50 E C 1.965 178.491 176.600 -0.124 0.000 0.985 50 E CA 0.985 57.322 56.400 -0.105 0.000 0.814 50 E CB -0.057 29.565 29.700 -0.130 0.000 0.752 50 E HN 0.376 nan 8.360 nan 0.000 0.466 51 I N 0.413 120.892 120.570 -0.153 0.000 2.286 51 I HA -0.190 3.925 4.170 -0.091 0.000 0.245 51 I C 2.141 178.212 176.117 -0.076 0.000 1.104 51 I CA 0.774 61.992 61.300 -0.137 0.000 1.397 51 I CB -0.147 37.762 38.000 -0.152 0.000 1.072 51 I HN -0.078 nan 8.210 nan 0.000 0.417 52 S N 0.795 116.455 115.700 -0.065 0.000 2.402 52 S HA -0.123 4.292 4.470 -0.091 0.000 0.229 52 S C 2.070 176.651 174.600 -0.031 0.000 1.021 52 S CA 0.969 59.142 58.200 -0.045 0.000 0.974 52 S CB -0.426 62.754 63.200 -0.034 0.000 0.800 52 S HN 0.405 nan 8.310 nan 0.000 0.484 53 I N 1.513 122.065 120.570 -0.030 0.000 2.530 53 I HA -0.149 3.966 4.170 -0.091 0.000 0.257 53 I C 1.349 177.464 176.117 -0.003 0.000 1.179 53 I CA 1.035 62.325 61.300 -0.017 0.000 1.440 53 I CB -0.025 37.963 38.000 -0.020 0.000 1.087 53 I HN 0.260 nan 8.210 nan 0.000 0.440 54 L N 0.025 121.247 121.223 -0.002 0.000 2.478 54 L HA -0.108 4.177 4.340 -0.091 0.000 0.223 54 L C 2.261 179.149 176.870 0.030 0.000 1.140 54 L CA 0.555 55.414 54.840 0.031 0.000 0.842 54 L CB -0.569 41.522 42.059 0.053 0.000 0.953 54 L HN 0.117 nan 8.230 nan 0.000 0.452 55 K N 0.583 120.981 120.400 -0.003 0.000 2.211 55 K HA -0.191 4.074 4.320 -0.091 0.000 0.204 55 K C 1.666 178.264 176.600 -0.003 0.000 1.047 55 K CA 1.280 57.555 56.287 -0.020 0.000 0.935 55 K CB -0.070 32.411 32.500 -0.030 0.000 0.728 55 K HN 0.460 nan 8.250 nan 0.000 0.452 56 E N 0.693 120.904 120.200 0.018 0.000 2.409 56 E HA -0.082 4.213 4.350 -0.091 0.000 0.198 56 E C 0.067 176.727 176.600 0.100 0.000 1.024 56 E CA 0.282 56.707 56.400 0.041 0.000 0.861 56 E CB -0.058 29.659 29.700 0.029 0.000 0.788 56 E HN 0.288 nan 8.360 nan 0.000 0.521 57 L N 2.460 123.750 121.223 0.111 0.000 2.454 57 L HA 0.128 4.413 4.340 -0.091 0.000 0.284 57 L C -0.015 176.895 176.870 0.067 0.000 1.139 57 L CA 0.327 55.288 54.840 0.203 0.000 0.911 57 L CB -0.105 42.059 42.059 0.175 0.000 1.262 57 L HN -0.179 nan 8.230 nan 0.000 0.453 58 K N 3.679 124.095 120.400 0.026 0.000 2.572 58 K HA 0.475 4.740 4.320 -0.091 0.000 0.244 58 K C -1.027 175.374 176.600 -0.331 0.000 0.965 58 K CA -0.688 55.532 56.287 -0.111 0.000 0.943 58 K CB 1.667 34.148 32.500 -0.033 0.000 1.154 58 K HN 0.418 nan 8.250 nan 0.000 0.447 59 H N 0.832 119.615 119.070 -0.478 0.000 3.085 59 H HA 0.023 4.524 4.556 -0.091 0.000 0.356 59 H C 0.434 175.571 175.328 -0.317 0.000 1.178 59 H CA -0.183 55.502 56.048 -0.605 0.000 1.214 59 H CB 2.101 31.167 29.762 -1.160 0.000 1.881 59 H HN 0.557 nan 8.280 nan 0.000 0.538 60 S N 2.426 117.775 115.700 -0.585 0.000 2.469 60 S HA -0.088 4.327 4.470 -0.091 0.000 0.238 60 S C 0.570 175.118 174.600 -0.087 0.000 0.998 60 S CA 1.007 59.035 58.200 -0.286 0.000 0.957 60 S CB 0.047 63.075 63.200 -0.286 0.000 0.764 60 S HN 0.598 nan 8.310 nan 0.000 0.514 61 N N 0.799 119.572 118.700 0.122 0.000 2.234 61 N HA 0.304 4.989 4.740 -0.091 0.000 0.227 61 N C -0.960 174.592 175.510 0.071 0.000 1.151 61 N CA -0.053 53.066 53.050 0.115 0.000 0.865 61 N CB 0.626 39.199 38.487 0.143 0.000 1.066 61 N HN 0.359 nan 8.380 nan 0.000 0.515 62 I N 1.557 122.151 120.570 0.041 0.000 2.389 62 I HA 0.240 4.355 4.170 -0.091 0.000 0.288 62 I C 0.438 176.569 176.117 0.024 0.000 0.999 62 I CA -1.181 60.130 61.300 0.019 0.000 1.129 62 I CB 1.554 39.525 38.000 -0.047 0.000 1.288 62 I HN -0.313 nan 8.210 nan 0.000 0.444 63 V N 6.391 126.330 119.914 0.042 0.000 2.539 63 V HA -0.103 3.962 4.120 -0.091 0.000 0.300 63 V C 0.988 177.160 176.094 0.130 0.000 1.019 63 V CA 0.052 62.386 62.300 0.056 0.000 1.160 63 V CB -0.261 31.545 31.823 -0.028 0.000 0.901 63 V HN 0.690 nan 8.190 nan 0.000 0.481 64 K N 4.621 125.081 120.400 0.101 0.000 2.379 64 K HA 0.285 4.550 4.320 -0.091 0.000 0.284 64 K C -0.556 176.098 176.600 0.090 0.000 1.044 64 K CA -0.686 55.591 56.287 -0.017 0.000 0.974 64 K CB 0.653 33.002 32.500 -0.251 0.000 0.962 64 K HN 0.536 nan 8.250 nan 0.000 0.474 65 L N 6.045 127.285 121.223 0.027 0.000 2.260 65 L HA 0.189 4.474 4.340 -0.091 0.000 0.289 65 L C -0.429 176.319 176.870 -0.203 0.000 1.057 65 L CA 0.176 54.954 54.840 -0.104 0.000 0.811 65 L CB 0.565 42.548 42.059 -0.126 0.000 1.184 65 L HN 0.727 nan 8.230 nan 0.000 0.429 66 Y N 1.840 122.088 120.300 -0.087 0.000 2.301 66 Y HA 0.228 4.723 4.550 -0.091 0.000 0.295 66 Y C 0.660 176.491 175.900 -0.115 0.000 1.119 66 Y CA 0.391 58.454 58.100 -0.062 0.000 1.162 66 Y CB 0.403 38.837 38.460 -0.044 0.000 1.046 66 Y HN 0.630 nan 8.280 nan 0.000 0.538 67 D N -1.823 118.561 120.400 -0.026 0.000 2.654 67 D HA 0.381 4.967 4.640 -0.091 0.000 0.231 67 D C -1.758 174.475 176.300 -0.112 0.000 1.239 67 D CA -0.407 53.561 54.000 -0.053 0.000 0.790 67 D CB 2.209 42.990 40.800 -0.032 0.000 1.480 67 D HN -0.301 nan 8.370 nan 0.000 0.442 68 V N 3.304 123.181 119.914 -0.062 0.000 2.325 68 V HA 0.428 4.493 4.120 -0.091 0.000 0.280 68 V C -0.102 175.996 176.094 0.006 0.000 1.016 68 V CA -0.561 61.708 62.300 -0.052 0.000 0.818 68 V CB 0.974 32.768 31.823 -0.048 0.000 1.019 68 V HN 0.430 nan 8.190 nan 0.000 0.434 69 I N 4.639 125.219 120.570 0.017 0.000 2.297 69 I HA 0.383 4.498 4.170 -0.091 0.000 0.291 69 I C -0.321 175.874 176.117 0.131 0.000 1.033 69 I CA -0.383 60.956 61.300 0.065 0.000 1.253 69 I CB 0.664 38.696 38.000 0.053 0.000 1.396 69 I HN 0.549 nan 8.210 nan 0.000 0.476 70 H N 5.559 124.638 119.070 0.015 0.000 2.718 70 H HA 0.443 4.944 4.556 -0.091 0.000 0.295 70 H C -0.870 174.469 175.328 0.019 0.000 1.051 70 H CA -0.872 55.189 56.048 0.021 0.000 1.260 70 H CB 0.900 30.674 29.762 0.020 0.000 1.403 70 H HN 0.619 nan 8.280 nan 0.000 0.488 71 T N 2.163 116.741 114.554 0.039 0.000 2.965 71 T HA 0.339 4.635 4.350 -0.091 0.000 0.306 71 T C -0.672 174.004 174.700 -0.040 0.000 0.991 71 T CA -1.087 60.974 62.100 -0.065 0.000 1.001 71 T CB 0.676 69.536 68.868 -0.013 0.000 0.984 71 T HN 0.565 nan 8.240 nan 0.000 0.446 72 K N 2.774 123.113 120.400 -0.101 0.000 3.851 72 K HA -0.143 4.122 4.320 -0.091 0.000 0.284 72 K C -0.169 176.440 176.600 0.017 0.000 1.048 72 K CA 0.522 56.785 56.287 -0.040 0.000 0.862 72 K CB -1.120 31.367 32.500 -0.022 0.000 1.439 72 K HN 1.020 nan 8.250 nan 0.000 0.446 73 K N -0.550 119.882 120.400 0.052 0.000 3.035 73 K HA -0.256 4.009 4.320 -0.091 0.000 0.262 73 K C -0.372 176.288 176.600 0.099 0.000 1.024 73 K CA 1.189 57.533 56.287 0.094 0.000 0.748 73 K CB -0.631 31.903 32.500 0.058 0.000 1.247 73 K HN 0.419 nan 8.250 nan 0.000 0.482 74 R N 0.396 120.978 120.500 0.136 0.000 2.533 74 R HA 0.419 4.704 4.340 -0.091 0.000 0.288 74 R C -1.349 175.052 176.300 0.168 0.000 1.039 74 R CA -0.987 55.182 56.100 0.115 0.000 0.909 74 R CB 1.600 31.947 30.300 0.077 0.000 1.195 74 R HN 0.074 nan 8.270 nan 0.000 0.438 75 L N 3.073 124.365 121.223 0.115 0.000 2.404 75 L HA 0.492 4.778 4.340 -0.091 0.000 0.272 75 L C -1.490 175.425 176.870 0.074 0.000 0.980 75 L CA -0.605 54.292 54.840 0.096 0.000 0.836 75 L CB 2.108 44.188 42.059 0.036 0.000 1.238 75 L HN 0.332 nan 8.230 nan 0.000 0.408 76 V N 6.088 126.040 119.914 0.063 0.000 2.540 76 V HA 0.522 4.588 4.120 -0.091 0.000 0.302 76 V C -0.278 175.811 176.094 -0.008 0.000 1.035 76 V CA -0.570 61.755 62.300 0.042 0.000 0.873 76 V CB 1.818 33.653 31.823 0.020 0.000 0.992 76 V HN 0.589 nan 8.190 nan 0.000 0.428 77 L N 4.938 126.152 121.223 -0.016 0.000 2.313 77 L HA 0.632 4.918 4.340 -0.091 0.000 0.283 77 L C -0.611 176.109 176.870 -0.251 0.000 1.013 77 L CA -0.860 53.866 54.840 -0.190 0.000 0.816 77 L CB 1.914 43.844 42.059 -0.214 0.000 1.236 77 L HN 0.350 nan 8.230 nan 0.000 0.419 78 V N 3.623 123.331 119.914 -0.342 0.000 2.350 78 V HA 0.424 4.489 4.120 -0.091 0.000 0.276 78 V C -0.241 175.770 176.094 -0.138 0.000 1.028 78 V CA -0.181 61.980 62.300 -0.232 0.000 0.860 78 V CB 0.727 32.375 31.823 -0.290 0.000 0.990 78 V HN 0.429 nan 8.190 nan 0.000 0.453 79 F N 1.936 122.037 119.950 0.252 0.000 2.618 79 F HA 0.509 4.982 4.527 -0.091 0.000 0.332 79 F C 0.851 176.968 175.800 0.529 0.000 1.061 79 F CA -1.072 57.136 58.000 0.348 0.000 0.974 79 F CB 1.389 40.510 39.000 0.200 0.000 1.310 79 F HN 0.585 nan 8.300 nan 0.000 0.491 80 E N -0.332 120.313 120.200 0.741 0.000 2.409 80 E HA 0.109 4.404 4.350 -0.091 0.000 0.257 80 E C -1.291 175.514 176.600 0.341 0.000 1.150 80 E CA -0.468 56.249 56.400 0.528 0.000 0.942 80 E CB 0.760 30.694 29.700 0.390 0.000 0.979 80 E HN 0.651 nan 8.360 nan 0.000 0.447 81 H N 0.646 119.791 119.070 0.125 0.000 2.457 81 H HA 0.492 4.994 4.556 -0.091 0.000 0.335 81 H C -1.481 173.866 175.328 0.031 0.000 1.115 81 H CA -0.693 55.398 56.048 0.072 0.000 1.219 81 H CB 0.911 30.690 29.762 0.028 0.000 1.471 81 H HN 0.392 nan 8.280 nan 0.000 0.491 82 L N 3.417 124.293 121.223 -0.577 0.000 2.333 82 L HA 0.223 4.508 4.340 -0.091 0.000 0.263 82 L C 0.998 177.535 176.870 -0.557 0.000 1.014 82 L CA -0.507 54.094 54.840 -0.399 0.000 0.820 82 L CB 1.899 43.837 42.059 -0.201 0.000 1.352 82 L HN 0.899 nan 8.230 nan 0.000 0.421 83 D N -0.175 120.080 120.400 -0.241 0.000 2.348 83 D HA -0.009 4.576 4.640 -0.091 0.000 0.211 83 D C 0.193 176.438 176.300 -0.092 0.000 0.998 83 D CA 0.489 54.416 54.000 -0.121 0.000 0.873 83 D CB 0.998 41.806 40.800 0.014 0.000 0.925 83 D HN 0.524 nan 8.370 nan 0.000 0.524 84 Q N -0.053 119.675 119.800 -0.119 0.000 2.575 84 Q HA 0.233 4.518 4.340 -0.091 0.000 0.290 84 Q C -2.039 173.891 176.000 -0.117 0.000 0.963 84 Q CA -0.863 54.887 55.803 -0.087 0.000 0.783 84 Q CB 2.040 30.745 28.738 -0.055 0.000 1.467 84 Q HN 0.125 nan 8.270 nan 0.000 0.402 85 D N 0.721 121.059 120.400 -0.104 0.000 2.374 85 D HA 0.160 4.745 4.640 -0.091 0.000 0.239 85 D C 0.506 176.731 176.300 -0.126 0.000 0.991 85 D CA -0.674 53.248 54.000 -0.129 0.000 0.960 85 D CB 1.008 41.736 40.800 -0.120 0.000 1.284 85 D HN 0.499 nan 8.370 nan 0.000 0.512 86 L N 0.761 121.884 121.223 -0.167 0.000 2.191 86 L HA -0.048 4.238 4.340 -0.091 0.000 0.212 86 L C 2.110 178.943 176.870 -0.062 0.000 1.103 86 L CA 1.801 56.550 54.840 -0.152 0.000 0.769 86 L CB -0.683 41.254 42.059 -0.203 0.000 0.908 86 L HN 0.643 nan 8.230 nan 0.000 0.438 87 K N -0.237 120.126 120.400 -0.062 0.000 2.026 87 K HA -0.264 4.002 4.320 -0.091 0.000 0.208 87 K C 2.318 178.917 176.600 -0.001 0.000 1.048 87 K CA 1.790 58.066 56.287 -0.018 0.000 0.929 87 K CB -0.185 32.296 32.500 -0.031 0.000 0.713 87 K HN 0.354 nan 8.250 nan 0.000 0.439 88 K N 0.571 120.960 120.400 -0.019 0.000 2.097 88 K HA -0.155 4.111 4.320 -0.091 0.000 0.205 88 K C 2.224 178.831 176.600 0.012 0.000 1.050 88 K CA 1.003 57.287 56.287 -0.005 0.000 0.938 88 K CB -0.109 32.381 32.500 -0.017 0.000 0.718 88 K HN 0.122 nan 8.250 nan 0.000 0.442 89 L N 1.805 123.036 121.223 0.014 0.000 1.994 89 L HA -0.152 4.133 4.340 -0.091 0.000 0.208 89 L C 2.069 178.976 176.870 0.062 0.000 1.071 89 L CA 1.546 56.414 54.840 0.047 0.000 0.745 89 L CB -0.478 41.623 42.059 0.071 0.000 0.892 89 L HN 0.204 nan 8.230 nan 0.000 0.431 90 L N -0.580 120.681 121.223 0.063 0.000 2.079 90 L HA -0.249 4.036 4.340 -0.091 0.000 0.210 90 L C 2.138 179.043 176.870 0.058 0.000 1.081 90 L CA 1.258 56.141 54.840 0.071 0.000 0.752 90 L CB -0.926 41.180 42.059 0.079 0.000 0.896 90 L HN 0.310 nan 8.230 nan 0.000 0.433 91 D N -0.229 120.201 120.400 0.049 0.000 2.221 91 D HA -0.130 4.456 4.640 -0.091 0.000 0.204 91 D C 1.719 178.041 176.300 0.036 0.000 0.982 91 D CA 1.511 55.537 54.000 0.043 0.000 0.857 91 D CB 0.038 40.859 40.800 0.035 0.000 0.934 91 D HN 0.390 nan 8.370 nan 0.000 0.475 92 V N -2.454 117.482 119.914 0.036 0.000 3.176 92 V HA 0.286 4.352 4.120 -0.091 0.000 0.332 92 V C 0.202 176.316 176.094 0.033 0.000 1.414 92 V CA -0.592 61.727 62.300 0.031 0.000 1.133 92 V CB -0.395 31.445 31.823 0.028 0.000 1.088 92 V HN -0.036 nan 8.190 nan 0.000 0.473 93 C N 2.449 121.773 119.300 0.040 0.000 2.185 93 C HA 0.416 4.821 4.460 -0.091 0.000 0.357 93 C C 0.649 175.657 174.990 0.031 0.000 1.053 93 C CA -0.750 58.292 59.018 0.039 0.000 1.552 93 C CB -1.161 26.611 27.740 0.054 0.000 1.679 93 C HN 0.760 nan 8.230 nan 0.000 0.453 94 E N 1.387 121.600 120.200 0.022 0.000 2.558 94 E HA 0.285 4.580 4.350 -0.091 0.000 0.255 94 E C 1.360 177.967 176.600 0.012 0.000 0.968 94 E CA 1.295 57.705 56.400 0.015 0.000 0.939 94 E CB 0.183 29.889 29.700 0.010 0.000 0.921 94 E HN 0.981 nan 8.360 nan 0.000 0.477 95 G N 2.680 111.486 108.800 0.009 0.000 2.217 95 G HA2 -0.212 3.693 3.960 -0.091 0.000 0.246 95 G HA3 -0.212 3.693 3.960 -0.091 0.000 0.246 95 G C 0.649 175.552 174.900 0.007 0.000 0.990 95 G CA 0.051 45.152 45.100 0.002 0.000 0.627 95 G HN 1.603 nan 8.290 nan 0.000 0.522 96 G N -1.263 107.550 108.800 0.021 0.000 2.526 96 G HA2 0.203 4.108 3.960 -0.091 0.000 0.250 96 G HA3 0.203 4.108 3.960 -0.091 0.000 0.250 96 G C -0.268 174.655 174.900 0.039 0.000 1.289 96 G CA -0.302 44.819 45.100 0.035 0.000 0.947 96 G HN 1.171 nan 8.290 nan 0.000 0.517 97 L N 0.524 121.779 121.223 0.053 0.000 2.399 97 L HA 0.488 4.773 4.340 -0.091 0.000 0.265 97 L C 0.776 177.656 176.870 0.017 0.000 1.089 97 L CA -1.055 53.810 54.840 0.042 0.000 0.802 97 L CB 0.908 43.004 42.059 0.062 0.000 1.180 97 L HN 0.512 nan 8.230 nan 0.000 0.454 98 E N 0.551 120.746 120.200 -0.009 0.000 2.415 98 E HA -0.027 4.269 4.350 -0.091 0.000 0.262 98 E C 1.103 177.695 176.600 -0.013 0.000 1.038 98 E CA 0.281 56.670 56.400 -0.018 0.000 0.921 98 E CB 0.954 30.632 29.700 -0.036 0.000 0.950 98 E HN 0.691 nan 8.360 nan 0.000 0.438 99 S N 1.473 117.175 115.700 0.002 0.000 2.370 99 S HA -0.204 4.211 4.470 -0.091 0.000 0.226 99 S C 1.892 176.494 174.600 0.003 0.000 1.033 99 S CA 1.375 59.595 58.200 0.034 0.000 1.011 99 S CB -0.489 62.731 63.200 0.034 0.000 0.852 99 S HN 0.389 nan 8.310 nan 0.000 0.457 100 V N 2.040 121.926 119.914 -0.047 0.000 2.427 100 V HA -0.141 3.924 4.120 -0.091 0.000 0.248 100 V C 2.357 178.371 176.094 -0.134 0.000 1.051 100 V CA 2.591 64.842 62.300 -0.083 0.000 1.048 100 V CB -1.330 30.446 31.823 -0.079 0.000 0.666 100 V HN 0.676 nan 8.190 nan 0.000 0.456 101 T N 0.645 115.090 114.554 -0.182 0.000 2.737 101 T HA -0.054 4.241 4.350 -0.091 0.000 0.265 101 T C 2.032 176.479 174.700 -0.422 0.000 1.038 101 T CA 1.621 63.481 62.100 -0.400 0.000 1.144 101 T CB -0.554 68.076 68.868 -0.396 0.000 0.866 101 T HN 0.678 nan 8.240 nan 0.000 0.434 102 A N 1.604 124.351 122.820 -0.122 0.000 1.933 102 A HA -0.113 4.153 4.320 -0.091 0.000 0.218 102 A C 2.211 179.875 177.584 0.134 0.000 1.175 102 A CA 1.916 54.005 52.037 0.087 0.000 0.628 102 A CB -0.518 18.618 19.000 0.226 0.000 0.814 102 A HN 0.490 nan 8.150 nan 0.000 0.444 103 K N -0.459 120.010 120.400 0.115 0.000 2.097 103 K HA -0.107 4.158 4.320 -0.091 0.000 0.205 103 K C 2.278 178.965 176.600 0.145 0.000 1.050 103 K CA 1.518 57.891 56.287 0.143 0.000 0.938 103 K CB -0.193 32.250 32.500 -0.095 0.000 0.718 103 K HN 0.416 nan 8.250 nan 0.000 0.442 104 S N -0.152 115.548 115.700 0.000 0.000 2.371 104 S HA -0.054 4.361 4.470 -0.091 0.000 0.224 104 S C 1.756 176.439 174.600 0.139 0.000 1.029 104 S CA 0.744 58.947 58.200 0.005 0.000 0.978 104 S CB -0.374 62.745 63.200 -0.134 0.000 0.833 104 S HN 0.433 nan 8.310 nan 0.000 0.466 105 F N 0.704 120.684 119.950 0.050 0.000 2.134 105 F HA -0.066 4.406 4.527 -0.092 0.000 0.299 105 F C 2.261 178.071 175.800 0.016 0.000 1.097 105 F CA 0.506 58.522 58.000 0.026 0.000 1.264 105 F CB -0.288 38.728 39.000 0.028 0.000 1.001 105 F HN 0.273 nan 8.300 nan 0.000 0.479 106 L N 0.463 121.819 121.223 0.221 0.000 2.012 106 L HA -0.227 4.058 4.340 -0.091 0.000 0.210 106 L C 2.216 179.144 176.870 0.097 0.000 1.073 106 L CA 1.438 56.337 54.840 0.099 0.000 0.748 106 L CB -0.868 41.154 42.059 -0.061 0.000 0.891 106 L HN 0.124 nan 8.230 nan 0.000 0.431 107 L N -0.651 120.650 121.223 0.129 0.000 2.012 107 L HA -0.269 4.016 4.340 -0.091 0.000 0.210 107 L C 2.466 179.266 176.870 -0.118 0.000 1.073 107 L CA 1.912 56.631 54.840 -0.203 0.000 0.748 107 L CB -0.673 41.270 42.059 -0.195 0.000 0.891 107 L HN 0.438 nan 8.230 nan 0.000 0.431 108 Q N -1.078 118.727 119.800 0.007 0.000 2.119 108 Q HA -0.197 4.089 4.340 -0.091 0.000 0.201 108 Q C 2.209 178.215 176.000 0.008 0.000 0.972 108 Q CA 1.611 57.429 55.803 0.025 0.000 0.847 108 Q CB -0.379 28.407 28.738 0.080 0.000 0.903 108 Q HN 0.519 nan 8.270 nan 0.000 0.433 109 L N 0.583 121.812 121.223 0.010 0.000 2.017 109 L HA -0.162 4.123 4.340 -0.091 0.000 0.208 109 L C 1.879 178.733 176.870 -0.027 0.000 1.073 109 L CA 1.676 56.512 54.840 -0.006 0.000 0.745 109 L CB -0.394 41.661 42.059 -0.006 0.000 0.894 109 L HN 0.174 nan 8.230 nan 0.000 0.432 110 L N -0.425 120.766 121.223 -0.053 0.000 2.141 110 L HA -0.153 4.132 4.340 -0.091 0.000 0.209 110 L C 2.415 179.222 176.870 -0.104 0.000 1.094 110 L CA 0.927 55.720 54.840 -0.078 0.000 0.763 110 L CB -0.738 41.262 42.059 -0.099 0.000 0.908 110 L HN 0.398 nan 8.230 nan 0.000 0.437 111 N N 0.263 118.904 118.700 -0.099 0.000 2.120 111 N HA -0.146 4.539 4.740 -0.091 0.000 0.188 111 N C 1.814 177.192 175.510 -0.220 0.000 1.024 111 N CA 1.701 54.705 53.050 -0.078 0.000 0.852 111 N CB -0.230 38.284 38.487 0.045 0.000 1.003 111 N HN 0.390 nan 8.380 nan 0.000 0.424 112 G N 1.290 109.972 108.800 -0.197 0.000 2.402 112 G HA2 -0.120 3.785 3.960 -0.091 0.000 0.216 112 G HA3 -0.120 3.785 3.960 -0.091 0.000 0.216 112 G C 1.719 176.425 174.900 -0.324 0.000 1.162 112 G CA 0.208 45.100 45.100 -0.347 0.000 0.777 112 G HN 0.209 nan 8.290 nan 0.000 0.539 113 I N 1.509 121.981 120.570 -0.164 0.000 2.179 113 I HA -0.190 3.925 4.170 -0.091 0.000 0.242 113 I C 3.320 179.218 176.117 -0.364 0.000 1.088 113 I CA 0.986 62.153 61.300 -0.221 0.000 1.357 113 I CB -0.261 37.663 38.000 -0.127 0.000 1.051 113 I HN 0.233 nan 8.210 nan 0.000 0.409 114 A N 0.354 123.046 122.820 -0.213 0.000 1.892 114 A HA -0.323 3.942 4.320 -0.091 0.000 0.218 114 A C 2.316 179.832 177.584 -0.113 0.000 1.188 114 A CA 2.047 54.015 52.037 -0.115 0.000 0.631 114 A CB -1.231 17.735 19.000 -0.056 0.000 0.822 114 A HN 0.563 nan 8.150 nan 0.000 0.447 115 Y N 0.128 120.232 120.300 -0.327 0.000 2.097 115 Y HA -0.323 4.172 4.550 -0.092 0.000 0.282 115 Y C 2.653 178.389 175.900 -0.273 0.000 1.152 115 Y CA 1.869 59.774 58.100 -0.324 0.000 1.136 115 Y CB -0.785 37.301 38.460 -0.623 0.000 0.975 115 Y HN 0.390 nan 8.280 nan 0.000 0.498 116 C N 0.109 119.209 119.300 -0.332 0.000 2.432 116 C HA -0.177 4.228 4.460 -0.091 0.000 0.277 116 C C 2.517 177.445 174.990 -0.103 0.000 1.249 116 C CA 1.473 60.248 59.018 -0.403 0.000 1.725 116 C CB -1.621 25.481 27.740 -1.062 0.000 2.028 116 C HN 0.669 nan 8.230 nan 0.000 0.477 117 H N 0.357 119.356 119.070 -0.119 0.000 2.353 117 H HA -0.187 4.314 4.556 -0.092 0.000 0.298 117 H C 1.702 177.007 175.328 -0.038 0.000 1.103 117 H CA 1.435 57.480 56.048 -0.005 0.000 1.293 117 H CB -0.140 29.646 29.762 0.042 0.000 1.372 117 H HN 0.458 nan 8.280 nan 0.000 0.501 118 D N 0.333 120.734 120.400 0.002 0.000 2.218 118 D HA -0.089 4.496 4.640 -0.091 0.000 0.204 118 D C 1.590 177.833 176.300 -0.095 0.000 0.976 118 D CA 0.990 54.954 54.000 -0.060 0.000 0.853 118 D CB -0.075 40.650 40.800 -0.125 0.000 0.939 118 D HN 0.335 nan 8.370 nan 0.000 0.481 119 R N -0.173 120.238 120.500 -0.148 0.000 2.359 119 R HA 0.288 4.573 4.340 -0.091 0.000 0.231 119 R C 0.211 176.501 176.300 -0.017 0.000 0.913 119 R CA -0.180 55.847 56.100 -0.123 0.000 1.075 119 R CB 0.412 30.582 30.300 -0.217 0.000 1.087 119 R HN -0.038 nan 8.270 nan 0.000 0.515 120 R N -0.405 120.135 120.500 0.066 0.000 3.776 120 R HA -0.127 4.158 4.340 -0.091 0.000 0.312 120 R C -0.937 175.498 176.300 0.224 0.000 1.181 120 R CA 0.568 56.780 56.100 0.187 0.000 0.836 120 R CB -2.145 28.205 30.300 0.084 0.000 1.324 120 R HN 0.011 nan 8.270 nan 0.000 0.501 121 V N 2.367 122.387 119.914 0.176 0.000 2.383 121 V HA 0.382 4.448 4.120 -0.091 0.000 0.275 121 V C 0.865 177.212 176.094 0.422 0.000 1.036 121 V CA -0.356 62.078 62.300 0.223 0.000 0.889 121 V CB 1.628 33.518 31.823 0.113 0.000 0.985 121 V HN 0.118 nan 8.190 nan 0.000 0.459 122 L N 3.269 124.704 121.223 0.354 0.000 2.352 122 L HA 0.522 4.807 4.340 -0.091 0.000 0.269 122 L C 0.931 177.940 176.870 0.231 0.000 1.034 122 L CA -0.611 54.433 54.840 0.340 0.000 0.806 122 L CB 1.561 43.637 42.059 0.029 0.000 1.244 122 L HN 0.712 nan 8.230 nan 0.000 0.447 123 H N 0.960 119.939 119.070 -0.151 0.000 2.315 123 H HA 0.160 4.661 4.556 -0.091 0.000 0.318 123 H C 0.654 175.876 175.328 -0.177 0.000 1.068 123 H CA 0.788 56.527 56.048 -0.515 0.000 1.465 123 H CB 0.467 29.517 29.762 -1.187 0.000 1.475 123 H HN 0.573 nan 8.280 nan 0.000 0.597 124 R N -1.150 119.424 120.500 0.123 0.000 3.840 124 R HA -0.185 4.100 4.340 -0.091 0.000 0.464 124 R C -0.604 175.796 176.300 0.166 0.000 0.986 124 R CA 1.216 57.386 56.100 0.117 0.000 1.305 124 R CB -1.719 28.624 30.300 0.072 0.000 1.950 124 R HN 0.448 nan 8.270 nan 0.000 0.526 125 D N 0.163 120.751 120.400 0.312 0.000 2.865 125 D HA 0.246 4.832 4.640 -0.091 0.000 0.347 125 D C -0.446 175.800 176.300 -0.090 0.000 1.498 125 D CA -0.249 53.855 54.000 0.174 0.000 0.787 125 D CB 0.449 41.367 40.800 0.195 0.000 1.190 125 D HN 0.100 nan 8.370 nan 0.000 0.445 126 L N 1.772 122.772 121.223 -0.372 0.000 2.540 126 L HA 0.120 4.406 4.340 -0.091 0.000 0.276 126 L C 0.539 177.172 176.870 -0.395 0.000 1.212 126 L CA 0.841 55.344 54.840 -0.563 0.000 0.893 126 L CB 0.202 42.005 42.059 -0.427 0.000 1.138 126 L HN 0.160 nan 8.230 nan 0.000 0.491 127 K N 2.095 122.203 120.400 -0.486 0.000 2.607 127 K HA 0.388 4.653 4.320 -0.091 0.000 0.287 127 K C -2.754 173.552 176.600 -0.490 0.000 0.996 127 K CA -1.614 54.247 56.287 -0.709 0.000 0.876 127 K CB 1.211 33.431 32.500 -0.467 0.000 1.496 127 K HN -0.077 nan 8.250 nan 0.000 0.415 128 P HA -0.153 nan 4.420 nan 0.000 0.219 128 P C 0.777 177.960 177.300 -0.196 0.000 1.146 128 P CA 1.275 64.227 63.100 -0.248 0.000 0.808 128 P CB 0.176 31.797 31.700 -0.132 0.000 0.779 129 Q N -0.466 119.223 119.800 -0.185 0.000 2.291 129 Q HA -0.136 4.150 4.340 -0.091 0.000 0.206 129 Q C 0.953 176.864 176.000 -0.149 0.000 0.976 129 Q CA 1.377 57.092 55.803 -0.147 0.000 0.875 129 Q CB -0.597 28.061 28.738 -0.133 0.000 0.927 129 Q HN 0.442 nan 8.270 nan 0.000 0.450 130 N N -0.875 117.721 118.700 -0.173 0.000 2.234 130 N HA 0.086 4.771 4.740 -0.091 0.000 0.227 130 N C -0.702 174.715 175.510 -0.155 0.000 1.151 130 N CA 0.005 52.970 53.050 -0.142 0.000 0.865 130 N CB 0.322 38.761 38.487 -0.081 0.000 1.066 130 N HN 0.046 nan 8.380 nan 0.000 0.515 131 L N 1.476 122.588 121.223 -0.186 0.000 2.283 131 L HA 0.448 4.733 4.340 -0.091 0.000 0.281 131 L C -0.462 176.283 176.870 -0.208 0.000 1.033 131 L CA -0.593 54.130 54.840 -0.195 0.000 0.848 131 L CB 0.902 42.825 42.059 -0.227 0.000 1.226 131 L HN 0.050 nan 8.230 nan 0.000 0.429 132 L N 4.519 125.634 121.223 -0.180 0.000 2.343 132 L HA 0.595 4.880 4.340 -0.091 0.000 0.275 132 L C -0.389 176.365 176.870 -0.195 0.000 1.056 132 L CA -0.583 54.150 54.840 -0.177 0.000 0.804 132 L CB 2.011 43.979 42.059 -0.153 0.000 1.203 132 L HN 0.456 nan 8.230 nan 0.000 0.440 133 I N 1.963 122.422 120.570 -0.185 0.000 2.499 133 I HA 0.254 4.369 4.170 -0.091 0.000 0.288 133 I C -0.458 175.606 176.117 -0.088 0.000 1.048 133 I CA -0.600 60.598 61.300 -0.170 0.000 1.062 133 I CB 1.954 39.813 38.000 -0.236 0.000 1.238 133 I HN 0.655 nan 8.210 nan 0.000 0.426 134 N N 5.275 123.949 118.700 -0.044 0.000 2.448 134 N HA 0.372 5.057 4.740 -0.091 0.000 0.274 134 N C 0.438 175.961 175.510 0.021 0.000 1.239 134 N CA -0.578 52.463 53.050 -0.015 0.000 0.982 134 N CB 0.719 39.201 38.487 -0.009 0.000 1.199 134 N HN 0.397 nan 8.380 nan 0.000 0.576 135 R N -1.077 119.438 120.500 0.025 0.000 2.236 135 R HA 0.037 4.322 4.340 -0.091 0.000 0.208 135 R C 0.386 176.710 176.300 0.041 0.000 1.036 135 R CA 0.750 56.871 56.100 0.036 0.000 1.001 135 R CB -0.089 30.229 30.300 0.029 0.000 0.896 135 R HN 0.621 nan 8.270 nan 0.000 0.464 136 E N -0.237 119.985 120.200 0.037 0.000 2.511 136 E HA 0.049 4.345 4.350 -0.091 0.000 0.196 136 E C 0.880 177.516 176.600 0.060 0.000 1.066 136 E CA 0.596 57.019 56.400 0.037 0.000 0.871 136 E CB 0.318 30.033 29.700 0.025 0.000 0.863 136 E HN 0.449 nan 8.360 nan 0.000 0.520 137 G N 0.819 109.677 108.800 0.098 0.000 2.136 137 G HA2 -0.327 3.579 3.960 -0.091 0.000 0.242 137 G HA3 -0.327 3.579 3.960 -0.091 0.000 0.242 137 G C -0.143 174.886 174.900 0.215 0.000 0.989 137 G CA -0.010 45.203 45.100 0.189 0.000 0.682 137 G HN 0.306 nan 8.290 nan 0.000 0.522 138 E N -0.545 119.721 120.200 0.110 0.000 2.249 138 E HA 0.552 4.847 4.350 -0.091 0.000 0.280 138 E C 0.000 176.613 176.600 0.021 0.000 1.016 138 E CA -0.680 55.763 56.400 0.071 0.000 0.830 138 E CB 1.559 31.273 29.700 0.023 0.000 1.081 138 E HN 0.334 nan 8.360 nan 0.000 0.395 139 L N 3.779 125.005 121.223 0.006 0.000 2.295 139 L HA 0.413 4.698 4.340 -0.091 0.000 0.285 139 L C -1.049 175.783 176.870 -0.064 0.000 1.035 139 L CA -0.340 54.434 54.840 -0.110 0.000 0.806 139 L CB 0.422 42.386 42.059 -0.158 0.000 1.214 139 L HN 0.376 nan 8.230 nan 0.000 0.426 140 K N 6.112 126.463 120.400 -0.082 0.000 2.422 140 K HA 0.510 4.776 4.320 -0.091 0.000 0.251 140 K C -1.229 175.346 176.600 -0.043 0.000 0.933 140 K CA -0.737 55.526 56.287 -0.039 0.000 0.798 140 K CB 2.644 35.127 32.500 -0.029 0.000 1.238 140 K HN 0.513 nan 8.250 nan 0.000 0.428 141 I N 2.105 122.686 120.570 0.018 0.000 2.395 141 I HA 0.251 4.367 4.170 -0.091 0.000 0.289 141 I C 0.199 176.364 176.117 0.080 0.000 1.023 141 I CA -0.353 60.983 61.300 0.060 0.000 1.350 141 I CB 1.391 39.519 38.000 0.213 0.000 1.409 141 I HN 0.615 nan 8.210 nan 0.000 0.507 142 A N 3.783 126.621 122.820 0.029 0.000 2.312 142 A HA 0.583 4.849 4.320 -0.091 0.000 0.328 142 A C 0.118 177.770 177.584 0.115 0.000 1.158 142 A CA -0.290 51.725 52.037 -0.036 0.000 0.821 142 A CB 0.726 19.631 19.000 -0.157 0.000 1.170 142 A HN 0.860 nan 8.150 nan 0.000 0.490 143 D N -1.238 119.178 120.400 0.026 0.000 2.981 143 D HA -0.159 4.427 4.640 -0.091 0.000 0.203 143 D C -0.285 175.903 176.300 -0.186 0.000 1.049 143 D CA 1.164 55.181 54.000 0.028 0.000 1.003 143 D CB -1.948 38.931 40.800 0.132 0.000 1.085 143 D HN 0.513 nan 8.370 nan 0.000 0.432 144 F N 0.698 120.589 119.950 -0.099 0.000 2.602 144 F HA 0.307 4.779 4.527 -0.091 0.000 0.385 144 F C 1.961 177.699 175.800 -0.103 0.000 1.063 144 F CA 2.056 59.985 58.000 -0.118 0.000 1.233 144 F CB 0.677 39.735 39.000 0.097 0.000 1.067 144 F HN 0.207 nan 8.300 nan 0.000 0.564 145 G N 3.945 112.830 108.800 0.142 0.000 2.225 145 G HA2 -0.321 3.585 3.960 -0.091 0.000 0.254 145 G HA3 -0.321 3.585 3.960 -0.091 0.000 0.254 145 G C 0.966 175.816 174.900 -0.082 0.000 0.988 145 G CA 0.369 45.513 45.100 0.073 0.000 0.625 145 G HN 0.625 nan 8.290 nan 0.000 0.527 146 L N 0.411 121.548 121.223 -0.144 0.000 2.217 146 L HA 0.180 4.466 4.340 -0.091 0.000 0.211 146 L C 3.251 179.945 176.870 -0.292 0.000 1.107 146 L CA 1.409 56.082 54.840 -0.278 0.000 0.783 146 L CB -0.557 41.366 42.059 -0.227 0.000 0.919 146 L HN 0.418 nan 8.230 nan 0.000 0.442 147 A N 0.100 122.860 122.820 -0.100 0.000 1.972 147 A HA -0.239 4.026 4.320 -0.091 0.000 0.219 147 A C 2.425 179.990 177.584 -0.030 0.000 1.169 147 A CA 1.473 53.527 52.037 0.029 0.000 0.635 147 A CB -0.531 18.509 19.000 0.067 0.000 0.810 147 A HN 0.302 nan 8.150 nan 0.000 0.446 148 R N -0.650 119.807 120.500 -0.072 0.000 2.096 148 R HA -0.107 4.178 4.340 -0.091 0.000 0.235 148 R C 2.277 178.483 176.300 -0.157 0.000 1.127 148 R CA 1.290 57.350 56.100 -0.068 0.000 0.968 148 R CB -0.279 29.999 30.300 -0.037 0.000 0.861 148 R HN 0.502 nan 8.270 nan 0.000 0.440 149 A N -0.569 122.046 122.820 -0.342 0.000 1.898 149 A HA -0.028 4.237 4.320 -0.091 0.000 0.214 149 A C 1.504 178.780 177.584 -0.513 0.000 1.183 149 A CA 0.892 52.585 52.037 -0.574 0.000 0.622 149 A CB -0.125 18.251 19.000 -1.040 0.000 0.824 149 A HN 0.378 nan 8.150 nan 0.000 0.444 150 F N -1.348 118.516 119.950 -0.144 0.000 2.728 150 F HA 0.437 4.909 4.527 -0.092 0.000 0.314 150 F C 1.341 177.175 175.800 0.056 0.000 1.094 150 F CA 0.259 58.206 58.000 -0.088 0.000 1.217 150 F CB 0.623 39.462 39.000 -0.268 0.000 1.056 150 F HN 0.482 nan 8.300 nan 0.000 0.577 162 V N 2.801 122.665 119.914 -0.084 0.000 2.370 162 V HA 0.438 4.503 4.120 -0.091 0.000 0.279 162 V C -0.069 175.946 176.094 -0.130 0.000 1.029 162 V CA -0.108 62.138 62.300 -0.091 0.000 0.870 162 V CB 1.598 33.391 31.823 -0.050 0.000 0.984 162 V HN 0.203 nan 8.190 nan 0.000 0.451 163 T N 7.443 121.891 114.554 -0.176 0.000 2.761 163 T HA 0.331 4.626 4.350 -0.091 0.000 0.296 163 T C 1.030 175.664 174.700 -0.109 0.000 0.934 163 T CA -0.078 61.851 62.100 -0.285 0.000 1.091 163 T CB 0.609 69.225 68.868 -0.420 0.000 0.896 163 T HN 0.450 nan 8.240 nan 0.000 0.515 164 L N 1.846 123.035 121.223 -0.056 0.000 2.585 164 L HA 0.161 4.446 4.340 -0.091 0.000 0.226 164 L C 1.562 178.536 176.870 0.174 0.000 1.113 164 L CA -0.088 54.799 54.840 0.078 0.000 0.876 164 L CB -0.003 42.111 42.059 0.092 0.000 1.072 164 L HN 0.689 nan 8.230 nan 0.000 0.468 165 W N -0.296 120.928 121.300 -0.128 0.000 2.421 165 W HA -0.138 4.468 4.660 -0.090 0.000 0.270 165 W C 1.551 177.787 176.519 -0.470 0.000 1.233 165 W CA 0.451 57.575 57.345 -0.368 0.000 1.226 165 W CB -0.930 28.130 29.460 -0.667 0.000 1.121 165 W HN 0.226 nan 8.180 nan 0.000 0.579 166 Y N -0.652 119.875 120.300 0.378 0.000 2.507 166 Y HA 0.274 4.771 4.550 -0.088 0.000 0.254 166 Y C 1.065 177.197 175.900 0.388 0.000 1.171 166 Y CA -0.459 57.855 58.100 0.357 0.000 1.238 166 Y CB -0.259 38.327 38.460 0.210 0.000 1.148 166 Y HN -0.396 nan 8.280 nan 0.000 0.525 167 R N 1.494 122.177 120.500 0.305 0.000 2.308 167 R HA 0.540 4.825 4.340 -0.091 0.000 0.305 167 R C 0.204 176.422 176.300 -0.136 0.000 1.053 167 R CA -0.398 55.780 56.100 0.129 0.000 0.957 167 R CB 1.006 31.338 30.300 0.053 0.000 1.022 167 R HN 0.160 nan 8.270 nan 0.000 0.461 168 A N 5.242 127.859 122.820 -0.338 0.000 2.498 168 A HA 0.157 4.422 4.320 -0.091 0.000 0.239 168 A C -1.404 175.817 177.584 -0.605 0.000 1.068 168 A CA -1.118 50.361 52.037 -0.929 0.000 0.766 168 A CB 0.066 18.786 19.000 -0.466 0.000 1.003 168 A HN 0.483 nan 8.150 nan 0.000 0.497 169 P HA -0.176 nan 4.420 nan 0.000 0.218 169 P C 0.865 178.201 177.300 0.061 0.000 1.148 169 P CA 1.573 64.535 63.100 -0.231 0.000 0.822 169 P CB -0.064 31.615 31.700 -0.036 0.000 0.784 170 D N -0.358 120.140 120.400 0.163 0.000 2.178 170 D HA -0.098 4.488 4.640 -0.091 0.000 0.202 170 D C 1.755 178.114 176.300 0.098 0.000 0.974 170 D CA 0.981 55.137 54.000 0.259 0.000 0.841 170 D CB -1.035 39.985 40.800 0.366 0.000 0.953 170 D HN 0.058 nan 8.370 nan 0.000 0.478 171 V N 1.052 120.975 119.914 0.014 0.000 2.379 171 V HA -0.158 3.907 4.120 -0.091 0.000 0.245 171 V C 2.828 178.928 176.094 0.010 0.000 1.044 171 V CA 0.898 63.204 62.300 0.011 0.000 1.036 171 V CB -0.508 31.310 31.823 -0.008 0.000 0.664 171 V HN 0.154 nan 8.190 nan 0.000 0.453 172 L N -0.935 120.276 121.223 -0.020 0.000 2.131 172 L HA -0.157 4.128 4.340 -0.091 0.000 0.210 172 L C 2.220 179.108 176.870 0.029 0.000 1.092 172 L CA 1.528 56.359 54.840 -0.016 0.000 0.759 172 L CB -0.373 41.641 42.059 -0.076 0.000 0.903 172 L HN 0.317 nan 8.230 nan 0.000 0.435 173 M N -0.821 118.819 119.600 0.067 0.000 2.568 173 M HA 0.141 4.567 4.480 -0.091 0.000 0.226 173 M C 1.079 177.423 176.300 0.074 0.000 1.148 173 M CA 0.636 55.998 55.300 0.103 0.000 1.007 173 M CB 0.340 33.035 32.600 0.158 0.000 1.651 173 M HN 0.392 nan 8.290 nan 0.000 0.488 174 G N 0.209 109.042 108.800 0.056 0.000 2.148 174 G HA2 -0.204 3.701 3.960 -0.091 0.000 0.203 174 G HA3 -0.204 3.701 3.960 -0.091 0.000 0.203 174 G C 0.160 175.089 174.900 0.048 0.000 0.993 174 G CA 0.204 45.331 45.100 0.046 0.000 0.661 174 G HN 0.458 nan 8.290 nan 0.000 0.518 175 S N -0.015 115.720 115.700 0.059 0.000 2.562 175 S HA 0.525 4.940 4.470 -0.091 0.000 0.281 175 S C 1.355 175.987 174.600 0.053 0.000 1.333 175 S CA 0.996 59.234 58.200 0.062 0.000 1.052 175 S CB 0.788 64.038 63.200 0.084 0.000 0.884 175 S HN 0.920 nan 8.310 nan 0.000 0.506 176 K N 2.093 122.525 120.400 0.054 0.000 2.481 176 K HA 0.243 4.508 4.320 -0.091 0.000 0.210 176 K C -0.115 176.523 176.600 0.063 0.000 1.161 176 K CA -0.484 55.834 56.287 0.053 0.000 1.023 176 K CB -0.111 32.418 32.500 0.048 0.000 0.971 176 K HN 0.525 nan 8.250 nan 0.000 0.577 177 K N 1.019 121.462 120.400 0.071 0.000 2.414 177 K HA -0.054 4.211 4.320 -0.091 0.000 0.272 177 K C -0.529 176.137 176.600 0.109 0.000 0.993 177 K CA -0.645 55.700 56.287 0.096 0.000 0.964 177 K CB 0.058 32.617 32.500 0.098 0.000 0.925 177 K HN 0.137 nan 8.250 nan 0.000 0.487 178 Y N 1.752 122.064 120.300 0.020 0.000 2.729 178 Y HA -0.003 4.493 4.550 -0.091 0.000 0.331 178 Y C -0.453 175.451 175.900 0.006 0.000 1.208 178 Y CA 0.861 58.968 58.100 0.013 0.000 1.521 178 Y CB 0.340 38.803 38.460 0.005 0.000 1.233 178 Y HN 0.690 nan 8.280 nan 0.000 0.539 179 S N 3.778 119.181 115.700 -0.496 0.000 2.562 179 S HA 0.164 4.579 4.470 -0.091 0.000 0.274 179 S C 0.513 174.833 174.600 -0.467 0.000 1.160 179 S CA -0.213 57.757 58.200 -0.384 0.000 0.933 179 S CB 0.869 64.012 63.200 -0.096 0.000 1.100 179 S HN 0.888 nan 8.310 nan 0.000 0.468 180 T N 0.587 114.861 114.554 -0.467 0.000 2.962 180 T HA -0.090 4.206 4.350 -0.091 0.000 0.270 180 T C 1.991 176.601 174.700 -0.150 0.000 1.088 180 T CA 1.766 63.547 62.100 -0.533 0.000 1.127 180 T CB -1.057 67.397 68.868 -0.690 0.000 0.883 180 T HN 0.829 nan 8.240 nan 0.000 0.493 181 T N 0.703 115.222 114.554 -0.059 0.000 2.881 181 T HA 0.029 4.325 4.350 -0.091 0.000 0.270 181 T C 1.917 176.684 174.700 0.113 0.000 1.068 181 T CA 0.771 62.901 62.100 0.051 0.000 1.131 181 T CB -0.822 68.066 68.868 0.034 0.000 0.871 181 T HN 0.483 nan 8.240 nan 0.000 0.479 182 I N 1.503 122.115 120.570 0.071 0.000 2.315 182 I HA -0.108 4.007 4.170 -0.091 0.000 0.248 182 I C 2.296 178.527 176.117 0.191 0.000 1.117 182 I CA 1.345 62.711 61.300 0.111 0.000 1.404 182 I CB -0.318 37.706 38.000 0.040 0.000 1.071 182 I HN 0.168 nan 8.210 nan 0.000 0.419 183 D N 0.782 121.297 120.400 0.191 0.000 2.178 183 D HA -0.109 4.476 4.640 -0.091 0.000 0.202 183 D C 2.195 178.622 176.300 0.212 0.000 0.974 183 D CA 1.076 55.198 54.000 0.203 0.000 0.841 183 D CB 0.026 41.003 40.800 0.294 0.000 0.953 183 D HN 0.212 nan 8.370 nan 0.000 0.478 184 I N 0.317 121.033 120.570 0.243 0.000 2.315 184 I HA -0.201 3.915 4.170 -0.091 0.000 0.248 184 I C 2.387 178.635 176.117 0.218 0.000 1.117 184 I CA 0.573 61.993 61.300 0.200 0.000 1.404 184 I CB -1.247 36.864 38.000 0.185 0.000 1.071 184 I HN 0.264 nan 8.210 nan 0.000 0.419 185 W N 2.411 123.775 121.300 0.107 0.000 2.317 185 W HA -0.274 4.329 4.660 -0.093 0.000 0.318 185 W C 2.544 179.169 176.519 0.177 0.000 1.227 185 W CA 2.188 59.613 57.345 0.132 0.000 1.269 185 W CB -0.323 29.203 29.460 0.111 0.000 1.155 185 W HN 0.129 nan 8.180 nan 0.000 0.484 186 S N 0.789 116.729 115.700 0.399 0.000 2.370 186 S HA -0.205 4.210 4.470 -0.091 0.000 0.226 186 S C 1.822 176.517 174.600 0.158 0.000 1.033 186 S CA 1.769 60.160 58.200 0.318 0.000 1.011 186 S CB -0.891 62.449 63.200 0.234 0.000 0.852 186 S HN 0.159 nan 8.310 nan 0.000 0.457 187 V N 1.879 121.852 119.914 0.098 0.000 2.332 187 V HA -0.171 3.894 4.120 -0.091 0.000 0.248 187 V C 2.681 178.825 176.094 0.082 0.000 1.055 187 V CA 1.960 64.297 62.300 0.061 0.000 1.038 187 V CB -1.611 30.238 31.823 0.044 0.000 0.651 187 V HN 0.597 nan 8.190 nan 0.000 0.450 188 G N -1.229 107.587 108.800 0.026 0.000 2.442 188 G HA2 -0.278 3.627 3.960 -0.091 0.000 0.219 188 G HA3 -0.278 3.627 3.960 -0.091 0.000 0.219 188 G C 1.704 176.592 174.900 -0.021 0.000 1.141 188 G CA 1.363 46.460 45.100 -0.005 0.000 0.763 188 G HN 0.548 nan 8.290 nan 0.000 0.554 189 C N 0.116 119.388 119.300 -0.047 0.000 2.440 189 C HA 0.132 4.538 4.460 -0.091 0.000 0.278 189 C C 2.808 177.911 174.990 0.188 0.000 1.295 189 C CA 0.284 59.329 59.018 0.045 0.000 1.738 189 C CB -0.865 27.021 27.740 0.243 0.000 1.987 189 C HN 0.469 nan 8.230 nan 0.000 0.492 190 I N -0.262 120.444 120.570 0.227 0.000 2.286 190 I HA -0.163 3.952 4.170 -0.091 0.000 0.245 190 I C 2.371 178.615 176.117 0.211 0.000 1.104 190 I CA 1.410 62.821 61.300 0.185 0.000 1.397 190 I CB -0.503 37.528 38.000 0.051 0.000 1.072 190 I HN 0.359 nan 8.210 nan 0.000 0.417 191 F N 1.839 121.792 119.950 0.006 0.000 2.043 191 F HA -0.373 4.099 4.527 -0.091 0.000 0.297 191 F C 2.665 178.444 175.800 -0.034 0.000 1.121 191 F CA 1.452 59.439 58.000 -0.021 0.000 1.199 191 F CB -0.042 38.909 39.000 -0.082 0.000 0.968 191 F HN 0.071 nan 8.300 nan 0.000 0.478 192 A N -0.007 122.763 122.820 -0.085 0.000 1.892 192 A HA -0.338 3.927 4.320 -0.091 0.000 0.218 192 A C 2.016 179.554 177.584 -0.076 0.000 1.188 192 A CA 2.156 54.078 52.037 -0.191 0.000 0.631 192 A CB -1.194 17.695 19.000 -0.185 0.000 0.822 192 A HN 0.656 nan 8.150 nan 0.000 0.447 193 E N -0.740 119.466 120.200 0.012 0.000 2.085 193 E HA -0.211 4.084 4.350 -0.091 0.000 0.194 193 E C 2.091 178.734 176.600 0.072 0.000 0.994 193 E CA 1.578 58.010 56.400 0.054 0.000 0.801 193 E CB -0.208 29.585 29.700 0.155 0.000 0.743 193 E HN 0.680 nan 8.360 nan 0.000 0.453 194 M N 0.267 119.939 119.600 0.120 0.000 2.159 194 M HA -0.143 4.282 4.480 -0.091 0.000 0.263 194 M C 2.466 178.824 176.300 0.096 0.000 1.063 194 M CA 1.377 56.766 55.300 0.148 0.000 1.110 194 M CB -0.115 32.629 32.600 0.240 0.000 1.374 194 M HN 0.235 nan 8.290 nan 0.000 0.411 195 V N -2.491 117.447 119.914 0.039 0.000 2.649 195 V HA -0.012 4.053 4.120 -0.091 0.000 0.248 195 V C 1.519 177.590 176.094 -0.039 0.000 1.054 195 V CA 1.389 63.678 62.300 -0.018 0.000 1.073 195 V CB -0.724 31.036 31.823 -0.104 0.000 0.699 195 V HN 0.356 nan 8.190 nan 0.000 0.463 196 N N 0.823 119.494 118.700 -0.048 0.000 2.424 196 N HA 0.225 4.911 4.740 -0.091 0.000 0.178 196 N C 1.698 177.193 175.510 -0.024 0.000 1.060 196 N CA 1.391 54.413 53.050 -0.048 0.000 0.901 196 N CB 0.904 39.350 38.487 -0.067 0.000 0.979 196 N HN 0.752 nan 8.380 nan 0.000 0.451 197 G N -0.332 108.469 108.800 0.000 0.000 2.729 197 G HA2 -0.268 3.637 3.960 -0.091 0.000 0.216 197 G HA3 -0.268 3.637 3.960 -0.091 0.000 0.216 197 G C 0.406 175.319 174.900 0.021 0.000 1.252 197 G CA 0.513 45.623 45.100 0.017 0.000 0.751 197 G HN 0.484 nan 8.290 nan 0.000 0.527 198 T N 4.436 118.983 114.554 -0.012 0.000 2.907 198 T HA 0.631 4.926 4.350 -0.091 0.000 0.284 198 T C -2.446 172.209 174.700 -0.074 0.000 1.004 198 T CA -1.168 60.909 62.100 -0.039 0.000 1.063 198 T CB 1.717 70.543 68.868 -0.069 0.000 0.992 198 T HN 0.232 nan 8.240 nan 0.000 0.483 199 P HA 0.089 nan 4.420 nan 0.000 0.268 199 P C 0.627 177.735 177.300 -0.320 0.000 1.205 199 P CA -0.358 62.639 63.100 -0.171 0.000 0.771 199 P CB 0.642 32.150 31.700 -0.321 0.000 0.858 200 L N 2.854 123.856 121.223 -0.368 0.000 2.095 200 L HA 0.155 4.441 4.340 -0.091 0.000 0.204 200 L C 0.721 177.146 176.870 -0.741 0.000 1.080 200 L CA 1.617 56.083 54.840 -0.624 0.000 0.759 200 L CB -0.444 41.114 42.059 -0.835 0.000 0.914 200 L HN 0.254 nan 8.230 nan 0.000 0.439 201 F N 1.185 120.941 119.950 -0.323 0.000 2.531 201 F HA 0.374 4.848 4.527 -0.089 0.000 0.333 201 F C -2.096 173.341 175.800 -0.605 0.000 1.292 201 F CA -1.755 56.035 58.000 -0.350 0.000 1.184 201 F CB 0.571 39.465 39.000 -0.175 0.000 1.426 201 F HN -0.016 nan 8.300 nan 0.000 0.559 202 P HA 0.136 nan 4.420 nan 0.000 0.238 202 P C 0.484 177.380 177.300 -0.673 0.000 1.794 202 P CA 0.273 62.403 63.100 -1.617 0.000 1.088 202 P CB 0.484 31.194 31.700 -1.649 0.000 1.923 203 G N 1.075 109.724 108.800 -0.251 0.000 2.503 203 G HA2 0.309 4.214 3.960 -0.091 0.000 0.257 203 G HA3 0.309 4.214 3.960 -0.091 0.000 0.257 203 G C 1.011 176.020 174.900 0.181 0.000 1.214 203 G CA -0.548 44.554 45.100 0.004 0.000 0.839 203 G HN 0.262 nan 8.290 nan 0.000 0.559 204 V N -1.308 118.661 119.914 0.092 0.000 3.660 204 V HA 0.445 4.511 4.120 -0.091 0.000 0.276 204 V C 0.788 176.923 176.094 0.068 0.000 1.317 204 V CA 0.899 63.264 62.300 0.108 0.000 1.097 204 V CB -0.902 30.962 31.823 0.068 0.000 0.863 204 V HN 1.081 nan 8.190 nan 0.000 0.438 205 S N -1.851 113.875 115.700 0.045 0.000 2.636 205 S HA 0.413 4.828 4.470 -0.091 0.000 0.268 205 S C 0.309 174.911 174.600 0.005 0.000 1.159 205 S CA -0.123 58.090 58.200 0.023 0.000 0.815 205 S CB 1.482 64.688 63.200 0.011 0.000 1.130 205 S HN 0.139 nan 8.310 nan 0.000 0.471 206 E N 0.476 120.674 120.200 -0.003 0.000 2.058 206 E HA -0.132 4.163 4.350 -0.091 0.000 0.194 206 E C 2.239 178.808 176.600 -0.051 0.000 0.997 206 E CA 1.464 57.851 56.400 -0.022 0.000 0.801 206 E CB -0.384 29.312 29.700 -0.008 0.000 0.746 206 E HN 0.698 nan 8.360 nan 0.000 0.450 207 A N 1.276 124.078 122.820 -0.029 0.000 1.898 207 A HA -0.217 4.048 4.320 -0.091 0.000 0.216 207 A C 1.859 179.393 177.584 -0.083 0.000 1.181 207 A CA 1.839 53.859 52.037 -0.030 0.000 0.620 207 A CB -0.404 18.605 19.000 0.014 0.000 0.819 207 A HN 0.221 nan 8.150 nan 0.000 0.442 208 D N -1.306 119.055 120.400 -0.065 0.000 2.149 208 D HA -0.173 4.412 4.640 -0.091 0.000 0.201 208 D C 2.045 178.255 176.300 -0.149 0.000 0.972 208 D CA 1.432 55.380 54.000 -0.086 0.000 0.835 208 D CB -0.112 40.662 40.800 -0.043 0.000 0.966 208 D HN 0.362 nan 8.370 nan 0.000 0.476 209 Q N 0.145 119.867 119.800 -0.130 0.000 2.077 209 Q HA -0.129 4.157 4.340 -0.091 0.000 0.206 209 Q C 2.142 177.929 176.000 -0.355 0.000 0.989 209 Q CA 1.544 57.249 55.803 -0.164 0.000 0.853 209 Q CB -0.493 28.197 28.738 -0.080 0.000 0.907 209 Q HN 0.434 nan 8.270 nan 0.000 0.418 210 L N -0.824 120.127 121.223 -0.455 0.000 2.046 210 L HA -0.198 4.087 4.340 -0.091 0.000 0.208 210 L C 2.385 178.596 176.870 -1.098 0.000 1.077 210 L CA 0.922 55.210 54.840 -0.920 0.000 0.747 210 L CB -0.459 41.018 42.059 -0.970 0.000 0.896 210 L HN 0.339 nan 8.230 nan 0.000 0.432 211 M N -0.784 118.465 119.600 -0.586 0.000 2.117 211 M HA -0.134 4.291 4.480 -0.091 0.000 0.262 211 M C 2.423 178.500 176.300 -0.371 0.000 1.065 211 M CA 1.562 56.643 55.300 -0.365 0.000 1.114 211 M CB -1.063 31.454 32.600 -0.139 0.000 1.361 211 M HN 0.172 nan 8.290 nan 0.000 0.408 212 R N 0.233 120.534 120.500 -0.331 0.000 2.081 212 R HA -0.017 4.268 4.340 -0.091 0.000 0.235 212 R C 2.189 178.310 176.300 -0.298 0.000 1.131 212 R CA 1.219 57.174 56.100 -0.242 0.000 0.960 212 R CB -1.118 29.106 30.300 -0.127 0.000 0.856 212 R HN 0.431 nan 8.270 nan 0.000 0.436 213 I N -0.108 120.101 120.570 -0.603 0.000 2.142 213 I HA -0.257 3.858 4.170 -0.091 0.000 0.240 213 I C 2.236 178.195 176.117 -0.263 0.000 1.078 213 I CA 1.510 62.313 61.300 -0.828 0.000 1.343 213 I CB -0.406 37.117 38.000 -0.793 0.000 1.046 213 I HN 0.033 nan 8.210 nan 0.000 0.405 214 F N 0.308 120.069 119.950 -0.316 0.000 2.234 214 F HA -0.155 4.308 4.527 -0.107 0.000 0.299 214 F C 2.761 178.390 175.800 -0.286 0.000 1.087 214 F CA 0.366 58.247 58.000 -0.199 0.000 1.340 214 F CB -0.316 38.621 39.000 -0.104 0.000 1.031 214 F HN -0.035 nan 8.300 nan 0.000 0.500 215 R N 0.371 120.645 120.500 -0.377 0.000 2.152 215 R HA -0.153 4.132 4.340 -0.091 0.000 0.232 215 R C 1.870 177.958 176.300 -0.353 0.000 1.117 215 R CA 0.911 56.595 56.100 -0.694 0.000 0.981 215 R CB 0.031 29.905 30.300 -0.709 0.000 0.870 215 R HN 0.247 nan 8.270 nan 0.000 0.451 216 I N -0.369 120.041 120.570 -0.267 0.000 2.729 216 I HA -0.092 4.023 4.170 -0.091 0.000 0.256 216 I C 1.812 177.729 176.117 -0.332 0.000 1.115 216 I CA 1.039 62.104 61.300 -0.390 0.000 1.446 216 I CB -0.454 37.251 38.000 -0.491 0.000 1.176 216 I HN 0.141 nan 8.210 nan 0.000 0.446 217 L N 0.025 121.157 121.223 -0.153 0.000 2.616 217 L HA 0.415 4.701 4.340 -0.091 0.000 0.229 217 L C 0.592 177.461 176.870 -0.002 0.000 1.110 217 L CA 0.125 54.913 54.840 -0.086 0.000 0.884 217 L CB 0.125 42.229 42.059 0.075 0.000 1.115 217 L HN 0.368 nan 8.230 nan 0.000 0.481 218 G N 0.135 108.950 108.800 0.025 0.000 2.770 218 G HA2 -0.152 3.753 3.960 -0.091 0.000 0.686 218 G HA3 -0.152 3.753 3.960 -0.091 0.000 0.686 218 G C -0.423 174.454 174.900 -0.038 0.000 1.180 218 G CA -0.998 44.124 45.100 0.037 0.000 0.767 218 G HN -0.143 nan 8.290 nan 0.000 0.646 219 T N 4.539 119.042 114.554 -0.084 0.000 2.901 219 T HA 0.515 4.810 4.350 -0.091 0.000 0.301 219 T C -1.572 172.927 174.700 -0.335 0.000 1.012 219 T CA 0.013 61.845 62.100 -0.446 0.000 1.135 219 T CB 1.117 69.873 68.868 -0.187 0.000 0.936 219 T HN 0.565 nan 8.240 nan 0.000 0.539 220 P HA 0.342 nan 4.420 nan 0.000 0.276 220 P C -0.729 176.566 177.300 -0.008 0.000 1.244 220 P CA -0.609 62.450 63.100 -0.068 0.000 0.801 220 P CB 0.642 32.400 31.700 0.096 0.000 1.006 221 N N -1.950 116.778 118.700 0.046 0.000 2.972 221 N HA 0.204 4.889 4.740 -0.091 0.000 0.262 221 N C 0.337 175.843 175.510 -0.007 0.000 1.478 221 N CA -0.840 52.221 53.050 0.018 0.000 0.841 221 N CB -0.151 38.355 38.487 0.032 0.000 1.512 221 N HN -0.017 nan 8.380 nan 0.000 0.548 222 S N -0.961 114.709 115.700 -0.051 0.000 2.469 222 S HA -0.032 4.383 4.470 -0.091 0.000 0.238 222 S C 1.157 175.764 174.600 0.012 0.000 0.998 222 S CA 0.783 58.948 58.200 -0.057 0.000 0.957 222 S CB -0.275 62.881 63.200 -0.073 0.000 0.764 222 S HN 0.397 nan 8.310 nan 0.000 0.514 223 K N 1.663 122.083 120.400 0.033 0.000 2.166 223 K HA 0.085 4.350 4.320 -0.091 0.000 0.201 223 K C 1.393 178.042 176.600 0.083 0.000 1.052 223 K CA 0.952 57.270 56.287 0.050 0.000 0.969 223 K CB -0.302 32.222 32.500 0.039 0.000 0.761 223 K HN 0.493 nan 8.250 nan 0.000 0.459 224 N N -1.285 117.481 118.700 0.110 0.000 2.299 224 N HA -0.080 4.605 4.740 -0.091 0.000 0.187 224 N C -0.189 175.460 175.510 0.232 0.000 1.099 224 N CA 0.001 53.135 53.050 0.138 0.000 0.867 224 N CB 0.138 38.696 38.487 0.119 0.000 0.974 224 N HN 0.069 nan 8.380 nan 0.000 0.477 225 W N 1.683 122.977 121.300 -0.009 0.000 2.362 225 W HA 0.500 5.105 4.660 -0.091 0.000 0.286 225 W C -3.283 173.213 176.519 -0.039 0.000 1.036 225 W CA -2.782 54.555 57.345 -0.013 0.000 1.236 225 W CB 0.690 30.139 29.460 -0.019 0.000 1.142 225 W HN -0.176 nan 8.180 nan 0.000 0.317 226 P HA 0.025 nan 4.420 nan 0.000 0.266 226 P C 0.322 177.666 177.300 0.073 0.000 1.195 226 P CA 1.323 64.492 63.100 0.115 0.000 0.768 226 P CB 0.680 32.445 31.700 0.108 0.000 0.838 227 N N -0.414 118.245 118.700 -0.069 0.000 2.900 227 N HA -0.178 4.507 4.740 -0.091 0.000 0.240 227 N C 1.127 176.442 175.510 -0.324 0.000 0.953 227 N CA 0.905 53.880 53.050 -0.126 0.000 0.950 227 N CB -2.075 36.410 38.487 -0.003 0.000 1.102 227 N HN 0.247 nan 8.380 nan 0.000 0.593 228 V N 1.716 121.250 119.914 -0.634 0.000 2.439 228 V HA -0.277 3.788 4.120 -0.091 0.000 0.253 228 V C 2.456 177.999 176.094 -0.918 0.000 1.074 228 V CA 3.110 64.739 62.300 -1.119 0.000 1.076 228 V CB -0.785 30.166 31.823 -1.454 0.000 0.664 228 V HN 0.740 nan 8.190 nan 0.000 0.461 229 T N -2.664 111.378 114.554 -0.853 0.000 3.025 229 T HA -0.134 4.161 4.350 -0.091 0.000 0.270 229 T C 1.337 175.830 174.700 -0.344 0.000 1.126 229 T CA 1.467 63.078 62.100 -0.816 0.000 1.105 229 T CB -0.457 68.102 68.868 -0.514 0.000 0.884 229 T HN 0.732 nan 8.240 nan 0.000 0.522 230 E N 0.552 120.590 120.200 -0.270 0.000 2.442 230 E HA 0.219 4.514 4.350 -0.091 0.000 0.195 230 E C 0.161 176.715 176.600 -0.077 0.000 1.030 230 E CA -0.200 56.123 56.400 -0.128 0.000 0.869 230 E CB -0.069 29.576 29.700 -0.091 0.000 0.857 230 E HN 0.535 nan 8.360 nan 0.000 0.505 231 L N 2.033 123.197 121.223 -0.098 0.000 2.453 231 L HA 0.036 4.321 4.340 -0.091 0.000 0.272 231 L C -1.471 175.419 176.870 0.032 0.000 1.182 231 L CA -1.287 53.542 54.840 -0.017 0.000 0.858 231 L CB 0.294 42.341 42.059 -0.020 0.000 1.120 231 L HN -0.155 nan 8.230 nan 0.000 0.474 232 P HA -0.153 nan 4.420 nan 0.000 0.218 232 P C 0.332 177.652 177.300 0.033 0.000 1.148 232 P CA 1.437 64.555 63.100 0.029 0.000 0.822 232 P CB 0.172 31.887 31.700 0.025 0.000 0.784 233 K N -2.381 118.051 120.400 0.053 0.000 2.455 233 K HA 0.101 4.367 4.320 -0.091 0.000 0.206 233 K C 0.083 176.714 176.600 0.051 0.000 1.027 233 K CA -0.577 55.733 56.287 0.038 0.000 1.113 233 K CB -0.099 32.429 32.500 0.047 0.000 0.850 233 K HN 0.122 nan 8.250 nan 0.000 0.503 234 Y N 2.635 122.909 120.300 -0.042 0.000 2.702 234 Y HA -0.073 4.428 4.550 -0.081 0.000 0.336 234 Y C -0.129 175.596 175.900 -0.293 0.000 1.235 234 Y CA 0.170 58.220 58.100 -0.084 0.000 1.492 234 Y CB 0.461 38.849 38.460 -0.119 0.000 1.308 234 Y HN 0.025 nan 8.280 nan 0.000 0.589 235 D N 6.997 126.433 120.400 -1.608 0.000 2.620 235 D HA 0.307 4.893 4.640 -0.091 0.000 0.252 235 D C -2.395 172.956 176.300 -1.582 0.000 1.207 235 D CA -2.389 50.745 54.000 -1.442 0.000 0.884 235 D CB 2.158 42.059 40.800 -1.499 0.000 1.262 235 D HN 0.292 nan 8.370 nan 0.000 0.552 236 P HA 0.044 nan 4.420 nan 0.000 0.230 236 P C 0.458 177.572 177.300 -0.311 0.000 1.158 236 P CA 0.480 63.327 63.100 -0.422 0.000 0.769 236 P CB 0.334 31.954 31.700 -0.132 0.000 0.807 237 N N -1.073 117.403 118.700 -0.373 0.000 2.322 237 N HA 0.051 4.736 4.740 -0.091 0.000 0.194 237 N C 0.095 175.533 175.510 -0.119 0.000 1.126 237 N CA 0.045 52.970 53.050 -0.209 0.000 0.845 237 N CB -0.285 38.105 38.487 -0.162 0.000 0.976 237 N HN 0.100 nan 8.380 nan 0.000 0.475 238 F N 2.065 121.930 119.950 -0.143 0.000 2.635 238 F HA -0.070 4.381 4.527 -0.127 0.000 0.379 238 F C 1.636 177.402 175.800 -0.057 0.000 1.094 238 F CA -0.194 57.779 58.000 -0.046 0.000 1.300 238 F CB -0.217 38.791 39.000 0.014 0.000 1.035 238 F HN -0.205 nan 8.300 nan 0.000 0.581 239 T N 3.281 117.933 114.554 0.163 0.000 2.937 239 T HA 0.219 4.514 4.350 -0.091 0.000 0.316 239 T C -0.051 174.527 174.700 -0.203 0.000 1.079 239 T CA -0.424 61.609 62.100 -0.112 0.000 1.131 239 T CB 0.461 69.167 68.868 -0.271 0.000 1.000 239 T HN 0.279 nan 8.240 nan 0.000 0.549 240 V N 3.971 123.704 119.914 -0.302 0.000 2.383 240 V HA 0.383 4.448 4.120 -0.091 0.000 0.275 240 V C -0.802 175.093 176.094 -0.332 0.000 1.036 240 V CA -0.547 61.627 62.300 -0.210 0.000 0.889 240 V CB 0.057 31.819 31.823 -0.102 0.000 0.985 240 V HN 0.772 nan 8.190 nan 0.000 0.459 241 Y N 2.128 122.428 120.300 0.000 0.000 2.425 241 Y HA 0.492 5.055 4.550 0.022 0.000 0.344 241 Y C 0.429 176.318 175.900 -0.017 0.000 0.969 241 Y CA -1.010 57.089 58.100 -0.002 0.000 1.052 241 Y CB 1.827 40.294 38.460 0.012 0.000 1.215 241 Y HN 0.480 nan 8.280 nan 0.000 0.451 242 E N 4.363 124.650 120.200 0.146 0.000 2.343 242 E HA 0.215 4.511 4.350 -0.091 0.000 0.269 242 E C -2.444 174.185 176.600 0.049 0.000 1.047 242 E CA -2.075 54.369 56.400 0.074 0.000 0.874 242 E CB 0.513 30.244 29.700 0.050 0.000 1.033 242 E HN 0.303 nan 8.360 nan 0.000 0.409 243 P HA 0.044 nan 4.420 nan 0.000 0.268 243 P C -0.111 177.152 177.300 -0.061 0.000 1.204 243 P CA 0.223 63.294 63.100 -0.048 0.000 0.768 243 P CB 0.563 32.238 31.700 -0.041 0.000 0.842 244 L N 5.017 126.179 121.223 -0.100 0.000 2.418 244 L HA 0.321 4.606 4.340 -0.091 0.000 0.265 244 L C -1.584 175.256 176.870 -0.050 0.000 1.143 244 L CA -2.172 52.651 54.840 -0.028 0.000 0.809 244 L CB 0.110 42.184 42.059 0.025 0.000 1.124 244 L HN 0.258 nan 8.230 nan 0.000 0.456 245 P HA -0.055 nan 4.420 nan 0.000 0.268 245 P C -0.144 177.057 177.300 -0.165 0.000 1.204 245 P CA -0.031 63.033 63.100 -0.060 0.000 0.768 245 P CB 0.461 32.159 31.700 -0.003 0.000 0.842 246 W N 1.572 122.760 121.300 -0.187 0.000 2.358 246 W HA -0.153 4.456 4.660 -0.084 0.000 0.303 246 W C 2.068 178.140 176.519 -0.744 0.000 1.208 246 W CA 1.184 58.154 57.345 -0.625 0.000 1.274 246 W CB -1.072 28.171 29.460 -0.361 0.000 1.138 246 W HN 0.381 nan 8.180 nan 0.000 0.515 247 E N 0.134 120.241 120.200 -0.155 0.000 2.284 247 E HA -0.229 4.066 4.350 -0.091 0.000 0.200 247 E C 2.061 178.543 176.600 -0.196 0.000 1.008 247 E CA 1.946 58.248 56.400 -0.162 0.000 0.829 247 E CB -0.999 28.659 29.700 -0.071 0.000 0.744 247 E HN 0.313 nan 8.360 nan 0.000 0.491 248 S N -0.421 115.157 115.700 -0.204 0.000 2.501 248 S HA -0.018 4.398 4.470 -0.091 0.000 0.220 248 S C 1.322 175.910 174.600 -0.020 0.000 0.997 248 S CA 0.315 58.469 58.200 -0.076 0.000 0.919 248 S CB -0.371 62.838 63.200 0.015 0.000 0.778 248 S HN 0.451 nan 8.310 nan 0.000 0.523 249 F N -0.237 119.667 119.950 -0.077 0.000 2.781 249 F HA 0.631 5.107 4.527 -0.087 0.000 0.322 249 F C -0.280 175.457 175.800 -0.105 0.000 1.108 249 F CA -1.174 56.763 58.000 -0.105 0.000 1.179 249 F CB -0.001 38.914 39.000 -0.142 0.000 1.072 249 F HN -0.047 nan 8.300 nan 0.000 0.545 250 L N 2.575 123.564 121.223 -0.390 0.000 2.342 250 L HA 0.621 4.907 4.340 -0.091 0.000 0.271 250 L C -0.598 176.157 176.870 -0.191 0.000 1.008 250 L CA -0.950 53.721 54.840 -0.282 0.000 0.818 250 L CB 2.386 44.221 42.059 -0.373 0.000 1.296 250 L HN 0.191 nan 8.230 nan 0.000 0.427 251 K N -0.079 120.230 120.400 -0.151 0.000 2.512 251 K HA 0.699 4.965 4.320 -0.091 0.000 0.263 251 K C 0.345 176.884 176.600 -0.101 0.000 0.966 251 K CA -0.287 55.936 56.287 -0.108 0.000 0.851 251 K CB 1.999 34.454 32.500 -0.075 0.000 1.395 251 K HN 0.602 nan 8.250 nan 0.000 0.440 252 G N 0.527 109.284 108.800 -0.072 0.000 2.203 252 G HA2 -0.235 3.670 3.960 -0.091 0.000 0.263 252 G HA3 -0.235 3.670 3.960 -0.091 0.000 0.263 252 G C -0.775 174.094 174.900 -0.052 0.000 1.012 252 G CA 0.617 45.687 45.100 -0.051 0.000 0.749 252 G HN 0.367 nan 8.290 nan 0.000 0.512 253 L N 1.447 122.617 121.223 -0.089 0.000 2.356 253 L HA 0.579 4.864 4.340 -0.091 0.000 0.277 253 L C 0.348 177.179 176.870 -0.064 0.000 0.996 253 L CA -1.106 53.678 54.840 -0.094 0.000 0.822 253 L CB 1.538 43.455 42.059 -0.237 0.000 1.256 253 L HN 0.335 nan 8.230 nan 0.000 0.413 254 D N 1.814 122.212 120.400 -0.003 0.000 2.380 254 D HA -0.016 4.569 4.640 -0.091 0.000 0.254 254 D C 0.847 177.135 176.300 -0.019 0.000 1.288 254 D CA -0.117 53.882 54.000 -0.001 0.000 1.008 254 D CB 0.594 41.412 40.800 0.031 0.000 1.099 254 D HN 0.548 nan 8.370 nan 0.000 0.537 255 E N -0.367 119.827 120.200 -0.011 0.000 2.085 255 E HA -0.188 4.108 4.350 -0.091 0.000 0.194 255 E C 1.987 178.580 176.600 -0.011 0.000 0.994 255 E CA 1.751 58.137 56.400 -0.023 0.000 0.801 255 E CB -0.352 29.342 29.700 -0.009 0.000 0.743 255 E HN 0.385 nan 8.360 nan 0.000 0.453 256 S N -0.936 114.801 115.700 0.061 0.000 2.368 256 S HA -0.093 4.323 4.470 -0.091 0.000 0.225 256 S C 1.842 176.467 174.600 0.042 0.000 1.030 256 S CA 1.049 59.347 58.200 0.165 0.000 0.999 256 S CB -0.646 62.700 63.200 0.243 0.000 0.844 256 S HN 0.550 nan 8.310 nan 0.000 0.459 257 G N 1.250 110.037 108.800 -0.021 0.000 2.418 257 G HA2 -0.159 3.746 3.960 -0.091 0.000 0.217 257 G HA3 -0.159 3.746 3.960 -0.091 0.000 0.217 257 G C 1.358 176.011 174.900 -0.411 0.000 1.158 257 G CA 0.740 45.608 45.100 -0.387 0.000 0.771 257 G HN 0.485 nan 8.290 nan 0.000 0.545 258 I N 0.725 121.100 120.570 -0.325 0.000 2.179 258 I HA -0.146 3.969 4.170 -0.091 0.000 0.242 258 I C 2.429 178.252 176.117 -0.490 0.000 1.088 258 I CA 1.619 62.675 61.300 -0.406 0.000 1.357 258 I CB -0.232 37.593 38.000 -0.292 0.000 1.051 258 I HN 0.182 nan 8.210 nan 0.000 0.409 259 D N 0.618 120.826 120.400 -0.320 0.000 2.106 259 D HA -0.263 4.322 4.640 -0.091 0.000 0.191 259 D C 2.057 178.163 176.300 -0.323 0.000 0.997 259 D CA 1.492 55.343 54.000 -0.247 0.000 0.834 259 D CB -0.059 40.750 40.800 0.015 0.000 0.956 259 D HN 0.147 nan 8.370 nan 0.000 0.448 260 L N 0.063 120.978 121.223 -0.513 0.000 2.012 260 L HA -0.076 4.209 4.340 -0.091 0.000 0.210 260 L C 2.144 178.810 176.870 -0.341 0.000 1.073 260 L CA 1.532 55.970 54.840 -0.671 0.000 0.748 260 L CB -1.079 40.421 42.059 -0.930 0.000 0.891 260 L HN 0.271 nan 8.230 nan 0.000 0.431 261 L N -0.322 120.714 121.223 -0.312 0.000 2.042 261 L HA -0.207 4.078 4.340 -0.091 0.000 0.210 261 L C 2.791 179.393 176.870 -0.447 0.000 1.076 261 L CA 2.208 56.875 54.840 -0.289 0.000 0.749 261 L CB -1.014 40.772 42.059 -0.454 0.000 0.893 261 L HN 0.640 nan 8.230 nan 0.000 0.432 262 S N -1.527 113.688 115.700 -0.807 0.000 2.419 262 S HA -0.166 4.249 4.470 -0.091 0.000 0.233 262 S C 1.896 176.297 174.600 -0.333 0.000 1.016 262 S CA 0.898 58.495 58.200 -1.006 0.000 0.974 262 S CB -0.446 61.965 63.200 -1.314 0.000 0.786 262 S HN 0.405 nan 8.310 nan 0.000 0.492 263 K N 1.140 121.401 120.400 -0.231 0.000 2.243 263 K HA 0.298 4.563 4.320 -0.091 0.000 0.201 263 K C 1.946 178.533 176.600 -0.021 0.000 1.051 263 K CA 0.888 57.129 56.287 -0.078 0.000 0.970 263 K CB -0.565 31.912 32.500 -0.039 0.000 0.755 263 K HN 0.531 nan 8.250 nan 0.000 0.465 264 M N 0.001 119.573 119.600 -0.046 0.000 2.334 264 M HA 0.065 4.490 4.480 -0.091 0.000 0.266 264 M C 1.161 177.463 176.300 0.003 0.000 1.082 264 M CA 0.923 56.225 55.300 0.004 0.000 1.141 264 M CB 0.060 32.655 32.600 -0.008 0.000 1.380 264 M HN -0.127 nan 8.290 nan 0.000 0.440 265 L N 0.739 121.939 121.223 -0.038 0.000 2.851 265 L HA 0.160 4.445 4.340 -0.091 0.000 0.237 265 L C 0.059 177.101 176.870 0.285 0.000 1.257 265 L CA -0.351 54.455 54.840 -0.057 0.000 1.061 265 L CB -0.434 41.599 42.059 -0.043 0.000 1.372 265 L HN 0.019 nan 8.230 nan 0.000 0.493 266 K N 0.879 121.427 120.400 0.246 0.000 2.368 266 K HA 0.126 4.391 4.320 -0.091 0.000 0.282 266 K C 0.998 177.724 176.600 0.210 0.000 1.035 266 K CA -0.036 56.370 56.287 0.198 0.000 0.973 266 K CB 1.746 34.294 32.500 0.079 0.000 0.957 266 K HN 0.178 nan 8.250 nan 0.000 0.474 267 L N 0.668 121.925 121.223 0.057 0.000 2.072 267 L HA -0.113 4.173 4.340 -0.091 0.000 0.205 267 L C 1.040 177.283 176.870 -1.045 0.000 1.079 267 L CA 0.898 55.569 54.840 -0.282 0.000 0.752 267 L CB -0.147 41.846 42.059 -0.109 0.000 0.906 267 L HN 0.579 nan 8.230 nan 0.000 0.436 268 D N 0.566 120.379 120.400 -0.979 0.000 2.358 268 D HA 0.030 4.616 4.640 -0.091 0.000 0.258 268 D C -1.629 174.355 176.300 -0.526 0.000 1.223 268 D CA -2.027 51.257 54.000 -1.195 0.000 0.886 268 D CB 1.353 41.792 40.800 -0.602 0.000 1.120 268 D HN -0.072 nan 8.370 nan 0.000 0.482 269 P HA -0.094 nan 4.420 nan 0.000 0.220 269 P C 0.680 177.946 177.300 -0.056 0.000 1.148 269 P CA 0.689 63.707 63.100 -0.137 0.000 0.803 269 P CB 0.356 32.026 31.700 -0.050 0.000 0.782 270 N N -0.641 118.028 118.700 -0.052 0.000 2.459 270 N HA -0.073 4.612 4.740 -0.091 0.000 0.181 270 N C 1.505 177.013 175.510 -0.002 0.000 1.046 270 N CA 0.844 53.894 53.050 -0.001 0.000 0.904 270 N CB -0.339 38.164 38.487 0.026 0.000 0.964 270 N HN 0.232 nan 8.380 nan 0.000 0.444 271 Q N -0.058 119.724 119.800 -0.030 0.000 2.282 271 Q HA 0.111 4.396 4.340 -0.091 0.000 0.206 271 Q C 0.344 176.352 176.000 0.014 0.000 0.878 271 Q CA -0.102 55.699 55.803 -0.004 0.000 0.944 271 Q CB 0.668 29.400 28.738 -0.009 0.000 1.100 271 Q HN 0.289 nan 8.270 nan 0.000 0.509 272 R N 1.248 121.757 120.500 0.014 0.000 2.537 272 R HA 0.158 4.443 4.340 -0.091 0.000 0.280 272 R C 0.133 176.469 176.300 0.061 0.000 1.058 272 R CA -0.116 56.016 56.100 0.052 0.000 1.057 272 R CB 0.311 30.659 30.300 0.081 0.000 0.973 272 R HN 0.103 nan 8.270 nan 0.000 0.438 273 I N 3.413 124.022 120.570 0.065 0.000 2.872 273 I HA -0.066 4.049 4.170 -0.091 0.000 0.291 273 I C 0.545 176.715 176.117 0.088 0.000 1.216 273 I CA 0.508 61.851 61.300 0.071 0.000 1.424 273 I CB 0.811 38.851 38.000 0.067 0.000 1.351 273 I HN 0.817 nan 8.210 nan 0.000 0.592 274 T N 3.773 118.381 114.554 0.091 0.000 2.847 274 T HA 0.445 4.740 4.350 -0.091 0.000 0.279 274 T C 1.136 175.904 174.700 0.114 0.000 0.984 274 T CA -0.189 61.979 62.100 0.113 0.000 0.988 274 T CB 1.546 70.477 68.868 0.105 0.000 1.040 274 T HN 0.735 nan 8.240 nan 0.000 0.528 275 A N 1.118 124.020 122.820 0.137 0.000 1.873 275 A HA -0.127 4.139 4.320 -0.091 0.000 0.218 275 A C 2.398 180.012 177.584 0.050 0.000 1.193 275 A CA 1.789 53.872 52.037 0.076 0.000 0.629 275 A CB -0.944 18.072 19.000 0.027 0.000 0.826 275 A HN 0.910 nan 8.150 nan 0.000 0.447 276 K N -0.931 119.503 120.400 0.058 0.000 2.097 276 K HA -0.133 4.132 4.320 -0.091 0.000 0.205 276 K C 2.353 178.988 176.600 0.058 0.000 1.050 276 K CA 1.455 57.767 56.287 0.041 0.000 0.938 276 K CB -0.166 32.360 32.500 0.043 0.000 0.718 276 K HN 0.648 nan 8.250 nan 0.000 0.442 277 Q N -0.057 119.789 119.800 0.076 0.000 2.084 277 Q HA -0.120 4.165 4.340 -0.091 0.000 0.202 277 Q C 2.083 178.164 176.000 0.135 0.000 0.978 277 Q CA 1.465 57.325 55.803 0.094 0.000 0.844 277 Q CB -0.122 28.669 28.738 0.089 0.000 0.898 277 Q HN 0.298 nan 8.270 nan 0.000 0.426 278 A N 0.834 123.733 122.820 0.132 0.000 1.933 278 A HA -0.150 4.115 4.320 -0.091 0.000 0.218 278 A C 2.029 179.778 177.584 0.275 0.000 1.175 278 A CA 1.057 53.209 52.037 0.193 0.000 0.628 278 A CB -0.650 18.435 19.000 0.142 0.000 0.814 278 A HN 0.303 nan 8.150 nan 0.000 0.444 279 L N -0.415 120.867 121.223 0.099 0.000 2.265 279 L HA -0.175 4.110 4.340 -0.091 0.000 0.215 279 L C 2.035 178.966 176.870 0.102 0.000 1.117 279 L CA 1.241 56.052 54.840 -0.049 0.000 0.782 279 L CB -0.469 41.513 42.059 -0.130 0.000 0.914 279 L HN 0.480 nan 8.230 nan 0.000 0.441 280 E N -1.663 118.627 120.200 0.151 0.000 2.502 280 E HA -0.059 4.237 4.350 -0.091 0.000 0.194 280 E C 0.584 177.303 176.600 0.198 0.000 1.062 280 E CA -0.157 56.328 56.400 0.142 0.000 0.867 280 E CB 0.003 29.755 29.700 0.087 0.000 0.888 280 E HN 0.389 nan 8.360 nan 0.000 0.510 281 H N 0.329 119.536 119.070 0.228 0.000 2.629 281 H HA 0.182 4.684 4.556 -0.091 0.000 0.357 281 H C 1.057 176.484 175.328 0.164 0.000 1.121 281 H CA 0.377 56.531 56.048 0.176 0.000 1.406 281 H CB 1.409 31.275 29.762 0.172 0.000 1.456 281 H HN 0.040 nan 8.280 nan 0.000 0.579 282 A N 4.877 127.592 122.820 -0.176 0.000 2.042 282 A HA -0.284 3.982 4.320 -0.091 0.000 0.222 282 A C 2.013 179.690 177.584 0.155 0.000 1.167 282 A CA 1.637 53.665 52.037 -0.015 0.000 0.649 282 A CB -1.084 17.838 19.000 -0.131 0.000 0.809 282 A HN 0.869 nan 8.150 nan 0.000 0.457 283 Y N -0.527 119.914 120.300 0.235 0.000 2.207 283 Y HA -0.224 4.272 4.550 -0.090 0.000 0.287 283 Y C 1.492 177.238 175.900 -0.257 0.000 1.156 283 Y CA 1.922 59.962 58.100 -0.100 0.000 1.182 283 Y CB -0.377 37.862 38.460 -0.369 0.000 0.979 283 Y HN 0.297 nan 8.280 nan 0.000 0.521 284 F N -0.380 119.595 119.950 0.041 0.000 2.789 284 F HA 0.141 4.613 4.527 -0.091 0.000 0.300 284 F C 1.936 177.689 175.800 -0.078 0.000 1.132 284 F CA 0.420 58.361 58.000 -0.097 0.000 1.404 284 F CB -0.183 38.815 39.000 -0.002 0.000 1.114 284 F HN -0.120 nan 8.300 nan 0.000 0.584 285 K N 0.606 121.066 120.400 0.099 0.000 2.103 285 K HA -0.059 4.206 4.320 -0.091 0.000 0.204 285 K C 0.808 177.402 176.600 -0.011 0.000 1.052 285 K CA 0.665 56.979 56.287 0.044 0.000 0.945 285 K CB -0.082 32.437 32.500 0.033 0.000 0.722 285 K HN 0.333 nan 8.250 nan 0.000 0.443 286 E N 0.000 120.166 120.200 -0.056 0.000 2.725 286 E HA 0.000 4.295 4.350 -0.091 0.000 0.291 286 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 286 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440