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 1ke6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.267 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.309 0.000 0.988 1 M CB 0.000 32.367 32.600 -0.389 0.000 1.302 2 E N 0.229 120.415 120.200 -0.023 0.000 2.318 2 E HA 0.155 4.509 4.350 0.006 0.000 0.193 2 E C 0.595 177.165 176.600 -0.050 0.000 0.998 2 E CA 1.009 57.392 56.400 -0.028 0.000 0.859 2 E CB -0.118 29.564 29.700 -0.030 0.000 0.812 2 E HN 0.664 nan 8.360 nan 0.000 0.492 3 N N -0.089 118.571 118.700 -0.065 0.000 2.398 3 N HA 0.064 4.808 4.740 0.006 0.000 0.188 3 N C -0.740 174.427 175.510 -0.572 0.000 1.122 3 N CA -0.008 52.864 53.050 -0.297 0.000 0.866 3 N CB 0.307 38.562 38.487 -0.386 0.000 0.970 3 N HN -0.039 nan 8.380 nan 0.000 0.462 4 F N 0.472 120.353 119.950 -0.115 0.000 2.563 4 F HA 0.317 4.847 4.527 0.005 0.000 0.316 4 F C 0.062 175.795 175.800 -0.111 0.000 1.076 4 F CA -1.019 56.915 58.000 -0.109 0.000 0.921 4 F CB 1.741 40.666 39.000 -0.125 0.000 1.209 4 F HN -0.229 nan 8.300 nan 0.000 0.462 5 Q N 3.418 123.260 119.800 0.071 0.000 2.425 5 Q HA 0.291 4.635 4.340 0.006 0.000 0.254 5 Q C -1.012 174.989 176.000 0.002 0.000 1.032 5 Q CA -0.709 55.096 55.803 0.005 0.000 0.798 5 Q CB 0.761 29.486 28.738 -0.022 0.000 1.210 5 Q HN 0.557 nan 8.270 nan 0.000 0.491 6 K N 2.814 123.187 120.400 -0.046 0.000 2.419 6 K HA 0.016 4.340 4.320 0.006 0.000 0.282 6 K C 0.552 177.137 176.600 -0.026 0.000 1.056 6 K CA -0.272 55.970 56.287 -0.074 0.000 1.035 6 K CB 1.049 33.399 32.500 -0.250 0.000 0.921 6 K HN 0.458 nan 8.250 nan 0.000 0.472 7 V N 2.868 122.783 119.914 0.002 0.000 2.341 7 V HA -0.083 4.041 4.120 0.006 0.000 0.240 7 V C 0.464 176.583 176.094 0.041 0.000 1.035 7 V CA 1.221 63.522 62.300 0.002 0.000 1.033 7 V CB -0.139 31.661 31.823 -0.038 0.000 0.678 7 V HN 0.764 nan 8.190 nan 0.000 0.464 8 E N -0.894 119.356 120.200 0.083 0.000 2.413 8 E HA 0.346 4.699 4.350 0.006 0.000 0.277 8 E C -1.104 175.616 176.600 0.200 0.000 0.958 8 E CA -0.917 55.555 56.400 0.120 0.000 0.779 8 E CB 2.052 31.799 29.700 0.079 0.000 1.278 8 E HN -0.062 nan 8.360 nan 0.000 0.456 9 K N 2.533 123.034 120.400 0.169 0.000 2.276 9 K HA 0.250 4.574 4.320 0.006 0.000 0.285 9 K C 0.352 176.944 176.600 -0.013 0.000 1.062 9 K CA -0.005 56.308 56.287 0.044 0.000 0.918 9 K CB 0.502 33.006 32.500 0.006 0.000 1.055 9 K HN 0.612 nan 8.250 nan 0.000 0.477 10 I N 2.128 122.666 120.570 -0.053 0.000 3.059 10 I HA 0.039 4.212 4.170 0.006 0.000 0.270 10 I C 0.976 177.061 176.117 -0.052 0.000 1.238 10 I CA 0.450 61.747 61.300 -0.005 0.000 1.478 10 I CB 0.120 38.148 38.000 0.047 0.000 1.097 10 I HN 0.833 nan 8.210 nan 0.000 0.455 11 G N 1.033 109.761 108.800 -0.121 0.000 2.326 11 G HA2 0.018 3.982 3.960 0.006 0.000 0.478 11 G HA3 0.018 3.982 3.960 0.006 0.000 0.478 11 G C -1.254 173.563 174.900 -0.138 0.000 1.551 11 G CA -0.998 44.038 45.100 -0.107 0.000 0.946 11 G HN -0.057 nan 8.290 nan 0.000 0.671 12 E N -0.194 119.936 120.200 -0.116 0.000 2.338 12 E HA 0.580 4.933 4.350 0.006 0.000 0.272 12 E C 0.943 177.489 176.600 -0.090 0.000 1.029 12 E CA 0.900 57.233 56.400 -0.111 0.000 0.872 12 E CB 1.451 31.096 29.700 -0.091 0.000 1.015 12 E HN 0.886 nan 8.360 nan 0.000 0.417 13 G N 0.664 109.414 108.800 -0.082 0.000 3.016 13 G HA2 0.243 4.207 3.960 0.006 0.000 0.270 13 G HA3 0.243 4.207 3.960 0.006 0.000 0.270 13 G C 0.589 175.434 174.900 -0.091 0.000 1.352 13 G CA -0.455 44.608 45.100 -0.061 0.000 1.060 13 G HN 0.462 nan 8.290 nan 0.000 0.538 14 T N -0.503 113.988 114.554 -0.104 0.000 2.821 14 T HA -0.081 4.273 4.350 0.006 0.000 0.267 14 T C 1.354 175.770 174.700 -0.473 0.000 1.046 14 T CA 1.617 63.535 62.100 -0.302 0.000 1.139 14 T CB -0.282 68.346 68.868 -0.399 0.000 0.871 14 T HN 0.415 nan 8.240 nan 0.000 0.454 15 Y N 0.644 120.881 120.300 -0.104 0.000 2.507 15 Y HA 0.535 5.088 4.550 0.006 0.000 0.254 15 Y C 1.243 177.029 175.900 -0.191 0.000 1.171 15 Y CA -0.414 57.578 58.100 -0.181 0.000 1.238 15 Y CB 0.743 39.052 38.460 -0.251 0.000 1.148 15 Y HN 0.314 nan 8.280 nan 0.000 0.525 16 G N -0.834 107.950 108.800 -0.028 0.000 2.337 16 G HA2 0.303 4.267 3.960 0.006 0.000 0.298 16 G HA3 0.303 4.267 3.960 0.006 0.000 0.298 16 G C -1.952 172.912 174.900 -0.059 0.000 1.335 16 G CA -1.033 44.040 45.100 -0.046 0.000 0.875 16 G HN -0.185 nan 8.290 nan 0.000 0.579 17 V N -0.218 119.652 119.914 -0.072 0.000 2.567 17 V HA 0.624 4.748 4.120 0.006 0.000 0.289 17 V C 0.327 176.278 176.094 -0.237 0.000 1.049 17 V CA -0.615 61.567 62.300 -0.196 0.000 0.969 17 V CB 1.410 33.078 31.823 -0.258 0.000 0.995 17 V HN 0.700 nan 8.190 nan 0.000 0.471 18 V N 4.745 124.464 119.914 -0.324 0.000 2.459 18 V HA 0.531 4.655 4.120 0.006 0.000 0.295 18 V C -1.016 174.881 176.094 -0.327 0.000 1.029 18 V CA -0.656 61.531 62.300 -0.189 0.000 0.874 18 V CB 1.396 33.178 31.823 -0.067 0.000 0.985 18 V HN 0.755 nan 8.190 nan 0.000 0.438 19 Y N 2.082 122.415 120.300 0.054 0.000 2.485 19 Y HA 0.508 5.061 4.550 0.005 0.000 0.345 19 Y C 0.187 176.105 175.900 0.029 0.000 0.998 19 Y CA -0.973 57.149 58.100 0.037 0.000 1.059 19 Y CB 1.799 40.268 38.460 0.016 0.000 1.234 19 Y HN 0.468 nan 8.280 nan 0.000 0.461 20 K N 2.011 122.505 120.400 0.157 0.000 2.258 20 K HA 0.786 5.110 4.320 0.006 0.000 0.284 20 K C -1.063 175.518 176.600 -0.032 0.000 1.051 20 K CA -0.158 56.097 56.287 -0.054 0.000 0.923 20 K CB 0.459 32.830 32.500 -0.214 0.000 1.046 20 K HN 0.845 nan 8.250 nan 0.000 0.474 21 A N 4.129 126.918 122.820 -0.051 0.000 2.566 21 A HA 0.541 4.865 4.320 0.006 0.000 0.292 21 A C -1.412 176.198 177.584 0.044 0.000 1.112 21 A CA -0.925 51.129 52.037 0.028 0.000 0.707 21 A CB 1.494 20.554 19.000 0.100 0.000 1.302 21 A HN 0.832 nan 8.150 nan 0.000 0.409 22 R N 1.502 122.043 120.500 0.069 0.000 2.437 22 R HA 0.267 4.610 4.340 0.006 0.000 0.310 22 R C -0.945 175.361 176.300 0.010 0.000 0.955 22 R CA -0.626 55.490 56.100 0.028 0.000 0.851 22 R CB 0.886 31.171 30.300 -0.025 0.000 1.161 22 R HN 0.800 nan 8.270 nan 0.000 0.446 23 N N 3.917 122.586 118.700 -0.051 0.000 2.406 23 N HA -0.032 4.712 4.740 0.006 0.000 0.265 23 N C 0.072 175.414 175.510 -0.281 0.000 1.203 23 N CA 0.421 53.265 53.050 -0.344 0.000 0.945 23 N CB 0.879 39.226 38.487 -0.233 0.000 1.165 23 N HN 0.635 nan 8.380 nan 0.000 0.485 24 K N 2.118 122.320 120.400 -0.331 0.000 2.442 24 K HA -0.191 4.132 4.320 0.006 0.000 0.200 24 K C 1.241 177.738 176.600 -0.172 0.000 1.045 24 K CA 0.886 57.050 56.287 -0.206 0.000 0.937 24 K CB 0.222 32.606 32.500 -0.194 0.000 0.757 24 K HN 0.447 nan 8.250 nan 0.000 0.474 25 L N -0.295 120.805 121.223 -0.204 0.000 2.546 25 L HA -0.047 4.296 4.340 0.006 0.000 0.185 25 L C 2.281 179.089 176.870 -0.103 0.000 1.247 25 L CA 1.742 56.497 54.840 -0.141 0.000 0.848 25 L CB -0.974 40.996 42.059 -0.149 0.000 1.133 25 L HN 0.140 nan 8.230 nan 0.000 0.504 26 T N -2.311 112.181 114.554 -0.103 0.000 2.881 26 T HA 0.054 4.408 4.350 0.006 0.000 0.270 26 T C 1.584 176.255 174.700 -0.048 0.000 1.068 26 T CA 1.137 63.201 62.100 -0.061 0.000 1.131 26 T CB -0.888 67.954 68.868 -0.043 0.000 0.871 26 T HN 0.999 nan 8.240 nan 0.000 0.479 27 G N 1.876 110.637 108.800 -0.065 0.000 2.179 27 G HA2 -0.295 3.669 3.960 0.006 0.000 0.260 27 G HA3 -0.295 3.669 3.960 0.006 0.000 0.260 27 G C -0.100 174.787 174.900 -0.023 0.000 0.977 27 G CA 0.303 45.376 45.100 -0.045 0.000 0.641 27 G HN 1.084 nan 8.290 nan 0.000 0.533 28 E N 0.287 120.480 120.200 -0.011 0.000 2.383 28 E HA 0.483 4.837 4.350 0.006 0.000 0.264 28 E C -0.114 176.501 176.600 0.025 0.000 1.050 28 E CA -0.625 55.786 56.400 0.020 0.000 0.896 28 E CB 1.679 31.403 29.700 0.040 0.000 0.982 28 E HN 0.183 nan 8.360 nan 0.000 0.424 29 V N 3.469 123.394 119.914 0.019 0.000 2.432 29 V HA 0.306 4.430 4.120 0.006 0.000 0.275 29 V C 0.429 176.531 176.094 0.013 0.000 1.043 29 V CA -0.361 61.912 62.300 -0.045 0.000 0.925 29 V CB 0.752 32.497 31.823 -0.131 0.000 0.985 29 V HN 0.649 nan 8.190 nan 0.000 0.466 30 V N 2.206 122.130 119.914 0.016 0.000 3.156 30 V HA 1.020 5.144 4.120 0.006 0.000 0.310 30 V C -0.235 175.940 176.094 0.135 0.000 1.234 30 V CA -1.050 61.332 62.300 0.136 0.000 1.065 30 V CB 2.080 34.010 31.823 0.179 0.000 1.088 30 V HN 0.973 nan 8.190 nan 0.000 0.451 31 A N 1.756 124.732 122.820 0.260 0.000 2.256 31 A HA 0.787 5.111 4.320 0.006 0.000 0.317 31 A C -0.890 176.825 177.584 0.219 0.000 1.318 31 A CA -0.405 51.803 52.037 0.285 0.000 0.894 31 A CB 0.589 19.796 19.000 0.345 0.000 1.165 31 A HN 1.267 nan 8.150 nan 0.000 0.525 32 L N 2.615 123.924 121.223 0.144 0.000 2.257 32 L HA 0.472 4.815 4.340 0.006 0.000 0.290 32 L C 0.120 177.111 176.870 0.202 0.000 1.044 32 L CA 0.025 54.907 54.840 0.070 0.000 0.810 32 L CB 0.944 42.950 42.059 -0.089 0.000 1.193 32 L HN 0.620 nan 8.230 nan 0.000 0.425 33 K N 5.296 125.827 120.400 0.217 0.000 2.339 33 K HA 0.296 4.619 4.320 0.006 0.000 0.264 33 K C -0.716 176.000 176.600 0.193 0.000 0.986 33 K CA -0.628 55.786 56.287 0.212 0.000 0.866 33 K CB 0.791 33.457 32.500 0.277 0.000 1.103 33 K HN 0.570 nan 8.250 nan 0.000 0.441 34 K N 6.643 127.159 120.400 0.194 0.000 2.267 34 K HA 0.168 4.491 4.320 0.006 0.000 0.282 34 K C -0.163 176.411 176.600 -0.043 0.000 1.078 34 K CA -0.675 55.676 56.287 0.107 0.000 0.903 34 K CB 0.500 33.137 32.500 0.229 0.000 1.111 34 K HN 0.540 nan 8.250 nan 0.000 0.475 35 I N 4.404 124.878 120.570 -0.160 0.000 2.517 35 I HA 0.001 4.175 4.170 0.006 0.000 0.285 35 I C 1.450 177.442 176.117 -0.209 0.000 1.106 35 I CA 0.562 61.726 61.300 -0.227 0.000 1.402 35 I CB -0.087 37.688 38.000 -0.374 0.000 1.399 35 I HN 0.727 nan 8.210 nan 0.000 0.535 45 P HA 0.228 nan 4.420 nan 0.000 0.264 45 P C 1.023 178.328 177.300 0.008 0.000 1.193 45 P CA 0.234 63.352 63.100 0.030 0.000 0.763 45 P CB 0.821 32.547 31.700 0.042 0.000 0.810 46 S N 1.161 116.870 115.700 0.016 0.000 2.400 46 S HA -0.169 4.305 4.470 0.006 0.000 0.232 46 S C 1.874 176.462 174.600 -0.020 0.000 1.025 46 S CA 1.800 60.006 58.200 0.010 0.000 0.993 46 S CB -0.824 62.388 63.200 0.021 0.000 0.808 46 S HN 0.793 nan 8.310 nan 0.000 0.478 47 T N 0.961 115.500 114.554 -0.024 0.000 2.788 47 T HA 0.023 4.377 4.350 0.006 0.000 0.268 47 T C 1.910 176.550 174.700 -0.101 0.000 1.044 47 T CA 1.085 63.156 62.100 -0.048 0.000 1.139 47 T CB -0.528 68.320 68.868 -0.034 0.000 0.867 47 T HN 0.355 nan 8.240 nan 0.000 0.454 48 A N 1.974 124.726 122.820 -0.112 0.000 1.873 48 A HA 0.103 4.427 4.320 0.006 0.000 0.215 48 A C 2.433 179.862 177.584 -0.258 0.000 1.186 48 A CA 1.245 53.135 52.037 -0.245 0.000 0.616 48 A CB -0.701 18.232 19.000 -0.112 0.000 0.823 48 A HN 0.467 nan 8.150 nan 0.000 0.442 49 I N 0.118 120.600 120.570 -0.147 0.000 2.163 49 I HA -0.253 3.921 4.170 0.006 0.000 0.243 49 I C 2.612 178.667 176.117 -0.105 0.000 1.085 49 I CA 1.629 62.856 61.300 -0.121 0.000 1.347 49 I CB -1.257 36.707 38.000 -0.060 0.000 1.044 49 I HN 0.403 nan 8.210 nan 0.000 0.408 50 R N 0.376 120.824 120.500 -0.087 0.000 2.066 50 R HA -0.139 4.205 4.340 0.006 0.000 0.232 50 R C 2.085 178.326 176.300 -0.099 0.000 1.131 50 R CA 0.947 57.005 56.100 -0.069 0.000 0.955 50 R CB -0.307 29.964 30.300 -0.049 0.000 0.851 50 R HN 0.363 nan 8.270 nan 0.000 0.432 51 E N 0.877 120.989 120.200 -0.146 0.000 2.085 51 E HA -0.155 4.199 4.350 0.006 0.000 0.194 51 E C 2.084 178.559 176.600 -0.209 0.000 0.994 51 E CA 0.931 57.226 56.400 -0.176 0.000 0.801 51 E CB -0.118 29.442 29.700 -0.234 0.000 0.743 51 E HN 0.256 nan 8.360 nan 0.000 0.453 52 I N 1.125 121.532 120.570 -0.273 0.000 2.252 52 I HA -0.178 3.995 4.170 0.006 0.000 0.245 52 I C 2.242 178.273 176.117 -0.144 0.000 1.102 52 I CA 0.925 62.070 61.300 -0.258 0.000 1.385 52 I CB -1.230 36.612 38.000 -0.263 0.000 1.064 52 I HN -0.040 nan 8.210 nan 0.000 0.414 53 S N 1.117 116.755 115.700 -0.104 0.000 2.387 53 S HA -0.143 4.330 4.470 0.006 0.000 0.230 53 S C 2.066 176.648 174.600 -0.029 0.000 1.035 53 S CA 1.164 59.332 58.200 -0.053 0.000 1.014 53 S CB -0.383 62.797 63.200 -0.034 0.000 0.836 53 S HN 0.401 nan 8.310 nan 0.000 0.466 54 L N 0.843 122.046 121.223 -0.033 0.000 2.275 54 L HA -0.020 4.324 4.340 0.006 0.000 0.215 54 L C 1.972 178.863 176.870 0.034 0.000 1.119 54 L CA 0.698 55.539 54.840 0.003 0.000 0.790 54 L CB -0.509 41.550 42.059 -0.001 0.000 0.919 54 L HN 0.305 nan 8.230 nan 0.000 0.443 55 L N 0.257 121.484 121.223 0.007 0.000 2.217 55 L HA -0.146 4.197 4.340 0.006 0.000 0.211 55 L C 2.419 179.376 176.870 0.147 0.000 1.107 55 L CA 0.950 55.836 54.840 0.076 0.000 0.783 55 L CB -0.398 41.601 42.059 -0.100 0.000 0.919 55 L HN 0.375 nan 8.230 nan 0.000 0.442 56 K N -0.817 119.619 120.400 0.060 0.000 2.555 56 K HA -0.053 4.270 4.320 0.006 0.000 0.193 56 K C 1.019 177.670 176.600 0.086 0.000 1.032 56 K CA 0.640 56.968 56.287 0.068 0.000 1.004 56 K CB 0.097 32.601 32.500 0.006 0.000 0.804 56 K HN 0.176 nan 8.250 nan 0.000 0.496 57 E N 0.680 120.936 120.200 0.094 0.000 2.476 57 E HA 0.057 4.411 4.350 0.006 0.000 0.199 57 E C -0.245 176.424 176.600 0.115 0.000 1.021 57 E CA -0.050 56.404 56.400 0.089 0.000 0.907 57 E CB 0.272 30.018 29.700 0.077 0.000 0.974 57 E HN 0.158 nan 8.360 nan 0.000 0.489 58 L N 3.282 124.598 121.223 0.155 0.000 2.401 58 L HA 0.128 4.472 4.340 0.006 0.000 0.283 58 L C -0.673 176.262 176.870 0.107 0.000 1.151 58 L CA 0.073 55.019 54.840 0.177 0.000 0.942 58 L CB -0.254 41.966 42.059 0.268 0.000 1.283 58 L HN -0.169 nan 8.230 nan 0.000 0.442 59 N N 3.620 122.351 118.700 0.052 0.000 2.392 59 N HA 0.413 5.156 4.740 0.006 0.000 0.283 59 N C -1.212 174.092 175.510 -0.344 0.000 1.003 59 N CA -0.576 52.417 53.050 -0.095 0.000 0.892 59 N CB 1.776 40.242 38.487 -0.035 0.000 1.193 59 N HN 0.564 nan 8.380 nan 0.000 0.487 60 H N 0.826 119.581 119.070 -0.524 0.000 3.079 60 H HA 0.236 4.796 4.556 0.006 0.000 0.356 60 H C -2.095 172.993 175.328 -0.399 0.000 1.221 60 H CA -0.981 54.657 56.048 -0.683 0.000 1.185 60 H CB 2.122 31.173 29.762 -1.185 0.000 1.882 60 H HN 0.228 nan 8.280 nan 0.000 0.543 61 P HA -0.086 nan 4.420 nan 0.000 0.223 61 P C -0.252 176.933 177.300 -0.192 0.000 1.144 61 P CA 1.165 64.035 63.100 -0.383 0.000 0.783 61 P CB 0.307 31.764 31.700 -0.405 0.000 0.771 62 N N -0.848 117.850 118.700 -0.003 0.000 2.238 62 N HA 0.151 4.895 4.740 0.006 0.000 0.222 62 N C -0.234 175.231 175.510 -0.074 0.000 1.133 62 N CA -0.193 52.862 53.050 0.009 0.000 0.854 62 N CB 0.386 38.900 38.487 0.045 0.000 1.041 62 N HN 0.046 nan 8.380 nan 0.000 0.510 63 I N 1.263 121.753 120.570 -0.133 0.000 2.465 63 I HA 0.259 4.433 4.170 0.006 0.000 0.291 63 I C 0.114 176.138 176.117 -0.154 0.000 1.014 63 I CA -1.004 60.129 61.300 -0.277 0.000 1.093 63 I CB 1.787 39.440 38.000 -0.578 0.000 1.267 63 I HN -0.258 nan 8.210 nan 0.000 0.431 64 V N 5.765 125.661 119.914 -0.030 0.000 2.450 64 V HA -0.006 4.117 4.120 0.006 0.000 0.281 64 V C 0.676 176.955 176.094 0.309 0.000 1.019 64 V CA -0.317 62.053 62.300 0.116 0.000 1.062 64 V CB 0.325 32.208 31.823 0.100 0.000 0.979 64 V HN 0.641 nan 8.190 nan 0.000 0.477 65 K N 5.342 125.878 120.400 0.227 0.000 2.416 65 K HA 0.141 4.464 4.320 0.006 0.000 0.283 65 K C -0.697 176.113 176.600 0.351 0.000 1.037 65 K CA -0.139 56.299 56.287 0.251 0.000 0.995 65 K CB 0.500 33.073 32.500 0.121 0.000 0.938 65 K HN 0.501 nan 8.250 nan 0.000 0.475 66 L N 7.116 128.518 121.223 0.298 0.000 2.312 66 L HA 0.213 4.556 4.340 0.006 0.000 0.287 66 L C 0.181 177.010 176.870 -0.069 0.000 1.091 66 L CA 0.354 55.155 54.840 -0.065 0.000 0.846 66 L CB 0.071 42.057 42.059 -0.121 0.000 1.219 66 L HN 0.894 nan 8.230 nan 0.000 0.439 67 L N 2.736 123.908 121.223 -0.086 0.000 2.044 67 L HA 0.132 4.476 4.340 0.006 0.000 0.205 67 L C 0.278 177.128 176.870 -0.033 0.000 1.075 67 L CA 0.840 55.668 54.840 -0.020 0.000 0.747 67 L CB -0.168 41.909 42.059 0.029 0.000 0.903 67 L HN 0.608 nan 8.230 nan 0.000 0.435 68 D N -2.203 118.148 120.400 -0.083 0.000 2.599 68 D HA 0.417 5.060 4.640 0.006 0.000 0.252 68 D C -1.333 174.916 176.300 -0.085 0.000 1.232 68 D CA -0.226 53.749 54.000 -0.042 0.000 0.819 68 D CB 3.447 44.266 40.800 0.032 0.000 1.401 68 D HN -0.394 nan 8.370 nan 0.000 0.429 69 V N 1.884 121.781 119.914 -0.028 0.000 2.443 69 V HA 0.455 4.578 4.120 0.006 0.000 0.293 69 V C -0.116 176.019 176.094 0.068 0.000 1.021 69 V CA -0.594 61.699 62.300 -0.011 0.000 0.848 69 V CB 1.496 33.306 31.823 -0.022 0.000 0.998 69 V HN 0.369 nan 8.190 nan 0.000 0.424 70 I N 4.638 125.280 120.570 0.120 0.000 2.328 70 I HA 0.392 4.565 4.170 0.006 0.000 0.287 70 I C -0.101 176.188 176.117 0.285 0.000 1.012 70 I CA -0.258 61.163 61.300 0.202 0.000 1.195 70 I CB 0.769 38.904 38.000 0.224 0.000 1.350 70 I HN 0.685 nan 8.210 nan 0.000 0.464 71 H N 6.414 125.551 119.070 0.111 0.000 2.697 71 H HA 0.432 4.992 4.556 0.006 0.000 0.270 71 H C -0.957 174.424 175.328 0.089 0.000 1.188 71 H CA -0.474 55.623 56.048 0.083 0.000 1.322 71 H CB 0.740 30.530 29.762 0.048 0.000 1.405 71 H HN 0.688 nan 8.280 nan 0.000 0.502 72 T N 1.069 115.744 114.554 0.201 0.000 2.909 72 T HA 0.192 4.546 4.350 0.006 0.000 0.299 72 T C 0.024 174.784 174.700 0.102 0.000 1.073 72 T CA -1.029 61.119 62.100 0.080 0.000 0.999 72 T CB 1.916 70.854 68.868 0.116 0.000 1.098 72 T HN 0.697 nan 8.240 nan 0.000 0.477 73 E N 1.619 121.839 120.200 0.034 0.000 2.440 73 E HA -0.268 4.085 4.350 0.006 0.000 0.246 73 E C -0.115 176.518 176.600 0.056 0.000 1.165 73 E CA 0.406 56.833 56.400 0.044 0.000 0.726 73 E CB -1.442 28.303 29.700 0.075 0.000 1.271 73 E HN 0.787 nan 8.360 nan 0.000 0.397 74 N N -0.852 117.878 118.700 0.050 0.000 2.708 74 N HA -0.188 4.556 4.740 0.006 0.000 0.251 74 N C -0.444 175.148 175.510 0.137 0.000 1.123 74 N CA 1.801 54.929 53.050 0.129 0.000 0.739 74 N CB -0.529 38.004 38.487 0.076 0.000 1.113 74 N HN 0.445 nan 8.380 nan 0.000 0.561 75 K N 0.091 120.572 120.400 0.135 0.000 2.281 75 K HA 0.636 4.959 4.320 0.006 0.000 0.242 75 K C -0.492 176.064 176.600 -0.074 0.000 0.971 75 K CA -0.798 55.458 56.287 -0.052 0.000 0.834 75 K CB 2.027 34.440 32.500 -0.146 0.000 1.181 75 K HN -0.026 nan 8.250 nan 0.000 0.435 76 L N 2.369 123.394 121.223 -0.330 0.000 2.376 76 L HA 0.439 4.782 4.340 0.006 0.000 0.275 76 L C -1.911 174.716 176.870 -0.404 0.000 0.987 76 L CA -0.335 54.356 54.840 -0.249 0.000 0.828 76 L CB 0.885 42.840 42.059 -0.174 0.000 1.249 76 L HN 0.492 nan 8.230 nan 0.000 0.409 77 Y N 5.014 125.314 120.300 0.001 0.000 2.409 77 Y HA 0.652 5.206 4.550 0.006 0.000 0.343 77 Y C -0.593 175.267 175.900 -0.066 0.000 0.973 77 Y CA -0.791 57.288 58.100 -0.035 0.000 1.064 77 Y CB 1.892 40.306 38.460 -0.077 0.000 1.207 77 Y HN 0.359 nan 8.280 nan 0.000 0.452 78 L N 4.011 125.278 121.223 0.073 0.000 2.313 78 L HA 0.637 4.981 4.340 0.006 0.000 0.283 78 L C -0.985 175.783 176.870 -0.169 0.000 1.013 78 L CA -1.148 53.627 54.840 -0.109 0.000 0.816 78 L CB 1.602 43.607 42.059 -0.090 0.000 1.236 78 L HN 0.350 nan 8.230 nan 0.000 0.419 79 V N 3.629 123.365 119.914 -0.296 0.000 2.347 79 V HA 0.419 4.542 4.120 0.006 0.000 0.280 79 V C -0.292 175.648 176.094 -0.256 0.000 1.021 79 V CA -0.303 61.884 62.300 -0.188 0.000 0.847 79 V CB 0.915 32.674 31.823 -0.106 0.000 0.990 79 V HN 0.400 nan 8.190 nan 0.000 0.444 80 F N 2.106 122.092 119.950 0.061 0.000 2.541 80 F HA 0.508 5.038 4.527 0.005 0.000 0.331 80 F C 0.824 176.691 175.800 0.111 0.000 1.057 80 F CA -0.982 57.071 58.000 0.088 0.000 0.975 80 F CB 1.294 40.346 39.000 0.087 0.000 1.246 80 F HN 0.612 nan 8.300 nan 0.000 0.484 81 E N 0.760 121.157 120.200 0.329 0.000 2.404 81 E HA 0.172 4.525 4.350 0.006 0.000 0.261 81 E C -1.437 175.310 176.600 0.244 0.000 1.074 81 E CA -0.379 56.159 56.400 0.230 0.000 0.917 81 E CB 0.948 30.743 29.700 0.158 0.000 0.965 81 E HN 0.463 nan 8.360 nan 0.000 0.433 82 F N 2.533 122.514 119.950 0.051 0.000 2.443 82 F HA 0.473 5.004 4.527 0.006 0.000 0.335 82 F C -1.523 174.240 175.800 -0.062 0.000 1.104 82 F CA -0.950 57.041 58.000 -0.016 0.000 1.013 82 F CB 0.909 39.878 39.000 -0.052 0.000 1.136 82 F HN 0.388 nan 8.300 nan 0.000 0.470 83 L N 5.681 126.311 121.223 -0.988 0.000 2.381 83 L HA 0.345 4.688 4.340 0.006 0.000 0.268 83 L C 0.307 176.475 176.870 -1.170 0.000 0.997 83 L CA -0.474 53.923 54.840 -0.739 0.000 0.818 83 L CB 1.940 43.787 42.059 -0.354 0.000 1.310 83 L HN 0.637 nan 8.230 nan 0.000 0.416 84 H N -0.468 118.251 119.070 -0.584 0.000 2.524 84 H HA 0.128 4.687 4.556 0.005 0.000 0.282 84 H C 0.052 175.263 175.328 -0.195 0.000 1.016 84 H CA 0.767 56.619 56.048 -0.327 0.000 1.270 84 H CB 0.285 30.014 29.762 -0.056 0.000 1.394 84 H HN 0.471 nan 8.280 nan 0.000 0.568 85 Q N 0.595 120.329 119.800 -0.111 0.000 2.418 85 Q HA 0.208 4.551 4.340 0.006 0.000 0.282 85 Q C -1.614 174.324 176.000 -0.103 0.000 1.044 85 Q CA -1.057 54.709 55.803 -0.063 0.000 0.813 85 Q CB 2.023 30.755 28.738 -0.009 0.000 1.428 85 Q HN 0.291 nan 8.270 nan 0.000 0.402 86 D N 0.994 121.359 120.400 -0.058 0.000 2.326 86 D HA 0.167 4.810 4.640 0.006 0.000 0.251 86 D C 0.599 176.892 176.300 -0.011 0.000 1.023 86 D CA -0.714 53.245 54.000 -0.069 0.000 0.966 86 D CB 0.913 41.677 40.800 -0.060 0.000 1.156 86 D HN 0.452 nan 8.370 nan 0.000 0.494 87 L N 0.410 121.613 121.223 -0.033 0.000 2.083 87 L HA -0.095 4.248 4.340 0.006 0.000 0.209 87 L C 1.994 178.940 176.870 0.126 0.000 1.083 87 L CA 1.889 56.763 54.840 0.058 0.000 0.752 87 L CB -0.872 41.179 42.059 -0.013 0.000 0.899 87 L HN 0.578 nan 8.230 nan 0.000 0.433 88 K N 0.305 120.741 120.400 0.060 0.000 2.032 88 K HA -0.263 4.060 4.320 0.006 0.000 0.209 88 K C 2.208 178.859 176.600 0.085 0.000 1.048 88 K CA 2.027 58.355 56.287 0.068 0.000 0.927 88 K CB -0.402 32.119 32.500 0.036 0.000 0.712 88 K HN 0.191 nan 8.250 nan 0.000 0.441 89 K N -0.108 120.344 120.400 0.086 0.000 2.097 89 K HA -0.091 4.233 4.320 0.006 0.000 0.206 89 K C 2.036 178.724 176.600 0.147 0.000 1.049 89 K CA 1.629 57.972 56.287 0.095 0.000 0.933 89 K CB -0.743 31.806 32.500 0.082 0.000 0.717 89 K HN 0.288 nan 8.250 nan 0.000 0.442 90 F N 0.335 120.299 119.950 0.024 0.000 2.146 90 F HA -0.124 4.406 4.527 0.005 0.000 0.298 90 F C 1.903 177.739 175.800 0.060 0.000 1.096 90 F CA 1.438 59.465 58.000 0.045 0.000 1.275 90 F CB -0.012 39.025 39.000 0.062 0.000 1.008 90 F HN -0.014 nan 8.300 nan 0.000 0.480 91 M N 0.000 119.606 119.600 0.010 0.000 2.117 91 M HA -0.218 4.265 4.480 0.006 0.000 0.262 91 M C 1.640 177.890 176.300 -0.083 0.000 1.065 91 M CA 1.626 56.880 55.300 -0.076 0.000 1.114 91 M CB -0.560 32.066 32.600 0.044 0.000 1.361 91 M HN 0.058 nan 8.290 nan 0.000 0.408 92 D N 0.805 121.192 120.400 -0.020 0.000 2.097 92 D HA -0.110 4.533 4.640 0.006 0.000 0.195 92 D C 1.960 178.235 176.300 -0.042 0.000 0.989 92 D CA 1.734 55.728 54.000 -0.010 0.000 0.827 92 D CB -0.272 40.541 40.800 0.021 0.000 0.966 92 D HN 0.334 nan 8.370 nan 0.000 0.456 93 A N 0.030 122.816 122.820 -0.056 0.000 2.070 93 A HA -0.077 4.247 4.320 0.006 0.000 0.220 93 A C 2.065 179.571 177.584 -0.129 0.000 1.159 93 A CA 1.315 53.315 52.037 -0.062 0.000 0.656 93 A CB -0.071 18.921 19.000 -0.014 0.000 0.800 93 A HN 0.136 nan 8.150 nan 0.000 0.453 94 S N -0.996 114.564 115.700 -0.233 0.000 2.554 94 S HA 0.414 4.888 4.470 0.006 0.000 0.226 94 S C 1.791 176.309 174.600 -0.137 0.000 0.980 94 S CA 0.289 58.343 58.200 -0.243 0.000 0.939 94 S CB 0.302 63.227 63.200 -0.458 0.000 0.832 94 S HN 0.724 nan 8.310 nan 0.000 0.486 95 A N 2.203 124.967 122.820 -0.093 0.000 1.927 95 A HA -0.129 4.195 4.320 0.006 0.000 0.220 95 A C 1.917 179.475 177.584 -0.043 0.000 1.185 95 A CA 1.427 53.432 52.037 -0.054 0.000 0.639 95 A CB -0.727 18.255 19.000 -0.030 0.000 0.820 95 A HN 0.514 nan 8.150 nan 0.000 0.451 96 L N -1.766 119.433 121.223 -0.039 0.000 2.056 96 L HA -0.096 4.248 4.340 0.006 0.000 0.207 96 L C 2.730 179.582 176.870 -0.030 0.000 1.078 96 L CA 1.842 56.665 54.840 -0.029 0.000 0.749 96 L CB -0.563 41.484 42.059 -0.021 0.000 0.901 96 L HN 0.528 nan 8.230 nan 0.000 0.433 97 T N -1.457 113.073 114.554 -0.039 0.000 2.990 97 T HA 0.333 4.686 4.350 0.006 0.000 0.250 97 T C 0.754 175.431 174.700 -0.038 0.000 1.041 97 T CA 0.567 62.646 62.100 -0.034 0.000 1.010 97 T CB 0.045 68.895 68.868 -0.029 0.000 1.003 97 T HN 0.543 nan 8.240 nan 0.000 0.499 98 G N 1.209 109.976 108.800 -0.055 0.000 2.755 98 G HA2 -0.140 3.824 3.960 0.006 0.000 0.686 98 G HA3 -0.140 3.824 3.960 0.006 0.000 0.686 98 G C -0.586 174.281 174.900 -0.055 0.000 1.427 98 G CA -0.462 44.608 45.100 -0.050 0.000 0.873 98 G HN 0.564 nan 8.290 nan 0.000 0.580 99 I N 2.209 122.758 120.570 -0.036 0.000 2.441 99 I HA 0.225 4.399 4.170 0.006 0.000 0.287 99 I C -1.548 174.590 176.117 0.034 0.000 1.049 99 I CA -1.676 59.626 61.300 0.003 0.000 1.381 99 I CB 1.160 39.213 38.000 0.089 0.000 1.409 99 I HN 0.244 nan 8.210 nan 0.000 0.523 100 P HA -0.064 nan 4.420 nan 0.000 0.265 100 P C 0.566 177.880 177.300 0.023 0.000 1.193 100 P CA -0.241 62.870 63.100 0.019 0.000 0.765 100 P CB 0.593 32.300 31.700 0.011 0.000 0.823 101 L N 7.524 128.763 121.223 0.027 0.000 2.043 101 L HA -0.137 4.207 4.340 0.006 0.000 0.212 101 L C -0.911 175.963 176.870 0.006 0.000 1.075 101 L CA 2.580 57.448 54.840 0.047 0.000 0.752 101 L CB -2.007 40.076 42.059 0.041 0.000 0.891 101 L HN 0.414 nan 8.230 nan 0.000 0.432 102 P HA -0.170 nan 4.420 nan 0.000 0.216 102 P C 1.888 179.132 177.300 -0.093 0.000 1.150 102 P CA 1.124 64.179 63.100 -0.074 0.000 0.837 102 P CB -0.061 31.596 31.700 -0.071 0.000 0.786 103 L N -1.032 120.127 121.223 -0.106 0.000 2.109 103 L HA -0.043 4.300 4.340 0.006 0.000 0.207 103 L C 2.127 178.847 176.870 -0.251 0.000 1.086 103 L CA 1.515 56.202 54.840 -0.255 0.000 0.760 103 L CB -1.045 40.876 42.059 -0.230 0.000 0.910 103 L HN -0.124 nan 8.230 nan 0.000 0.437 104 I N -0.518 120.038 120.570 -0.022 0.000 2.179 104 I HA -0.337 3.837 4.170 0.006 0.000 0.242 104 I C 2.524 178.741 176.117 0.167 0.000 1.088 104 I CA 1.515 62.897 61.300 0.135 0.000 1.357 104 I CB -0.337 37.801 38.000 0.230 0.000 1.051 104 I HN 0.283 nan 8.210 nan 0.000 0.409 105 K N 0.434 120.906 120.400 0.121 0.000 2.057 105 K HA -0.211 4.113 4.320 0.006 0.000 0.207 105 K C 2.376 179.110 176.600 0.223 0.000 1.049 105 K CA 1.746 58.129 56.287 0.159 0.000 0.931 105 K CB -0.099 32.330 32.500 -0.119 0.000 0.714 105 K HN 0.142 nan 8.250 nan 0.000 0.440 106 S N -0.478 115.263 115.700 0.068 0.000 2.356 106 S HA -0.168 4.306 4.470 0.006 0.000 0.223 106 S C 1.917 176.655 174.600 0.231 0.000 1.032 106 S CA 1.094 59.343 58.200 0.082 0.000 1.005 106 S CB -0.394 62.769 63.200 -0.063 0.000 0.867 106 S HN 0.374 nan 8.310 nan 0.000 0.449 107 Y N 1.113 121.471 120.300 0.097 0.000 2.181 107 Y HA -0.002 4.551 4.550 0.005 0.000 0.288 107 Y C 2.330 178.260 175.900 0.050 0.000 1.146 107 Y CA 0.587 58.722 58.100 0.059 0.000 1.164 107 Y CB -1.264 37.232 38.460 0.059 0.000 0.982 107 Y HN 0.296 nan 8.280 nan 0.000 0.515 108 L N -0.859 120.520 121.223 0.260 0.000 2.046 108 L HA -0.202 4.142 4.340 0.006 0.000 0.208 108 L C 2.284 179.200 176.870 0.077 0.000 1.077 108 L CA 1.451 56.376 54.840 0.142 0.000 0.747 108 L CB -1.120 40.998 42.059 0.099 0.000 0.896 108 L HN 0.174 nan 8.230 nan 0.000 0.432 109 F N -0.164 119.728 119.950 -0.097 0.000 2.134 109 F HA -0.281 4.249 4.527 0.006 0.000 0.299 109 F C 2.469 178.117 175.800 -0.254 0.000 1.097 109 F CA 1.827 59.542 58.000 -0.475 0.000 1.264 109 F CB -0.033 38.709 39.000 -0.430 0.000 1.001 109 F HN 0.193 nan 8.300 nan 0.000 0.479 110 Q N 0.179 119.957 119.800 -0.038 0.000 2.119 110 Q HA -0.163 4.181 4.340 0.006 0.000 0.201 110 Q C 2.304 178.216 176.000 -0.147 0.000 0.972 110 Q CA 1.649 57.396 55.803 -0.093 0.000 0.847 110 Q CB -0.237 28.525 28.738 0.039 0.000 0.903 110 Q HN 0.485 nan 8.270 nan 0.000 0.433 111 L N 0.313 121.469 121.223 -0.112 0.000 2.046 111 L HA -0.200 4.144 4.340 0.006 0.000 0.208 111 L C 2.249 179.009 176.870 -0.184 0.000 1.077 111 L CA 0.931 55.692 54.840 -0.132 0.000 0.747 111 L CB -0.337 41.666 42.059 -0.092 0.000 0.896 111 L HN 0.260 nan 8.230 nan 0.000 0.432 112 L N -0.873 120.215 121.223 -0.224 0.000 2.141 112 L HA -0.217 4.126 4.340 0.006 0.000 0.209 112 L C 2.688 179.377 176.870 -0.301 0.000 1.094 112 L CA 1.132 55.823 54.840 -0.249 0.000 0.763 112 L CB -0.399 41.489 42.059 -0.284 0.000 0.908 112 L HN 0.355 nan 8.230 nan 0.000 0.437 113 Q N -0.434 119.142 119.800 -0.372 0.000 2.079 113 Q HA -0.141 4.202 4.340 0.006 0.000 0.200 113 Q C 2.323 178.134 176.000 -0.316 0.000 0.974 113 Q CA 1.449 57.067 55.803 -0.309 0.000 0.840 113 Q CB -0.386 28.198 28.738 -0.256 0.000 0.898 113 Q HN 0.602 nan 8.270 nan 0.000 0.430 114 G N 1.013 109.625 108.800 -0.312 0.000 2.418 114 G HA2 -0.221 3.742 3.960 0.006 0.000 0.217 114 G HA3 -0.221 3.742 3.960 0.006 0.000 0.217 114 G C 1.420 176.118 174.900 -0.336 0.000 1.158 114 G CA 0.475 45.325 45.100 -0.417 0.000 0.771 114 G HN 0.155 nan 8.290 nan 0.000 0.545 115 L N 0.557 121.594 121.223 -0.309 0.000 2.056 115 L HA -0.045 4.299 4.340 0.006 0.000 0.207 115 L C 3.438 180.009 176.870 -0.498 0.000 1.078 115 L CA 0.973 55.536 54.840 -0.461 0.000 0.749 115 L CB -0.440 41.359 42.059 -0.434 0.000 0.901 115 L HN 0.323 nan 8.230 nan 0.000 0.433 116 A N -0.178 122.483 122.820 -0.266 0.000 1.940 116 A HA -0.289 4.035 4.320 0.006 0.000 0.219 116 A C 2.158 179.712 177.584 -0.050 0.000 1.176 116 A CA 1.686 53.658 52.037 -0.109 0.000 0.631 116 A CB -0.813 18.138 19.000 -0.080 0.000 0.814 116 A HN 0.428 nan 8.150 nan 0.000 0.446 117 F N 0.189 119.983 119.950 -0.260 0.000 2.084 117 F HA -0.213 4.318 4.527 0.006 0.000 0.296 117 F C 2.503 178.266 175.800 -0.063 0.000 1.111 117 F CA 1.890 59.772 58.000 -0.197 0.000 1.224 117 F CB -0.553 38.130 39.000 -0.527 0.000 0.991 117 F HN 0.291 nan 8.300 nan 0.000 0.471 118 C N 0.284 119.562 119.300 -0.037 0.000 2.432 118 C HA -0.197 4.267 4.460 0.006 0.000 0.277 118 C C 2.693 177.746 174.990 0.106 0.000 1.249 118 C CA 1.177 60.190 59.018 -0.008 0.000 1.725 118 C CB -1.610 26.152 27.740 0.036 0.000 2.028 118 C HN 0.531 nan 8.230 nan 0.000 0.477 119 H N 0.625 119.704 119.070 0.015 0.000 2.421 119 H HA -0.064 4.496 4.556 0.006 0.000 0.298 119 H C 2.461 177.781 175.328 -0.012 0.000 1.087 119 H CA 1.631 57.693 56.048 0.022 0.000 1.330 119 H CB -0.734 29.045 29.762 0.029 0.000 1.388 119 H HN 0.388 nan 8.280 nan 0.000 0.526 120 S N -0.093 115.649 115.700 0.070 0.000 2.399 120 S HA -0.130 4.344 4.470 0.006 0.000 0.231 120 S C 1.207 175.719 174.600 -0.147 0.000 1.022 120 S CA 1.000 59.167 58.200 -0.055 0.000 0.983 120 S CB -0.147 62.977 63.200 -0.126 0.000 0.803 120 S HN 0.606 nan 8.310 nan 0.000 0.480 121 H N 0.552 119.510 119.070 -0.186 0.000 2.524 121 H HA 0.352 4.912 4.556 0.006 0.000 0.280 121 H C 0.362 175.658 175.328 -0.053 0.000 1.018 121 H CA -0.065 55.893 56.048 -0.150 0.000 1.165 121 H CB 0.015 29.646 29.762 -0.219 0.000 1.411 121 H HN 0.141 nan 8.280 nan 0.000 0.569 122 R N -0.562 119.981 120.500 0.071 0.000 3.531 122 R HA -0.118 4.226 4.340 0.006 0.000 0.280 122 R C -1.082 175.275 176.300 0.096 0.000 1.130 122 R CA 0.371 56.508 56.100 0.062 0.000 0.757 122 R CB -2.242 28.071 30.300 0.021 0.000 1.218 122 R HN 0.052 nan 8.270 nan 0.000 0.454 123 V N 2.167 122.172 119.914 0.153 0.000 2.384 123 V HA 0.435 4.559 4.120 0.006 0.000 0.287 123 V C 0.648 176.891 176.094 0.249 0.000 1.020 123 V CA -0.570 61.831 62.300 0.169 0.000 0.850 123 V CB 1.784 33.718 31.823 0.184 0.000 0.987 123 V HN 0.137 nan 8.190 nan 0.000 0.436 124 L N 3.017 124.371 121.223 0.218 0.000 2.352 124 L HA 0.541 4.884 4.340 0.006 0.000 0.269 124 L C 1.002 178.040 176.870 0.279 0.000 1.034 124 L CA -0.660 54.355 54.840 0.291 0.000 0.806 124 L CB 1.482 43.689 42.059 0.247 0.000 1.244 124 L HN 0.690 nan 8.230 nan 0.000 0.447 125 H N 0.573 119.793 119.070 0.250 0.000 2.297 125 H HA 0.155 4.715 4.556 0.006 0.000 0.317 125 H C 0.737 176.174 175.328 0.182 0.000 1.062 125 H CA 1.162 57.329 56.048 0.200 0.000 1.431 125 H CB 0.443 30.310 29.762 0.175 0.000 1.452 125 H HN 0.577 nan 8.280 nan 0.000 0.565 126 R N -1.610 119.142 120.500 0.420 0.000 3.224 126 R HA -0.164 4.180 4.340 0.006 0.000 0.473 126 R C -0.669 175.785 176.300 0.257 0.000 0.599 126 R CA 1.140 57.396 56.100 0.261 0.000 1.436 126 R CB -1.564 28.879 30.300 0.237 0.000 2.091 126 R HN 0.471 nan 8.270 nan 0.000 0.386 127 D N 0.341 121.036 120.400 0.492 0.000 3.007 127 D HA 0.245 4.889 4.640 0.006 0.000 0.363 127 D C -0.578 175.843 176.300 0.203 0.000 1.474 127 D CA -0.203 53.998 54.000 0.334 0.000 0.767 127 D CB 0.434 41.413 40.800 0.299 0.000 1.227 127 D HN 0.090 nan 8.370 nan 0.000 0.471 128 L N 1.731 122.913 121.223 -0.069 0.000 2.490 128 L HA 0.244 4.587 4.340 0.006 0.000 0.274 128 L C 0.456 177.174 176.870 -0.253 0.000 1.201 128 L CA 0.666 55.291 54.840 -0.358 0.000 0.869 128 L CB 0.446 42.324 42.059 -0.301 0.000 1.123 128 L HN 0.205 nan 8.230 nan 0.000 0.484 129 K N 1.856 122.045 120.400 -0.352 0.000 2.597 129 K HA 0.371 4.694 4.320 0.006 0.000 0.282 129 K C -2.786 173.585 176.600 -0.382 0.000 0.975 129 K CA -1.531 54.413 56.287 -0.572 0.000 0.867 129 K CB 1.231 33.541 32.500 -0.316 0.000 1.465 129 K HN -0.051 nan 8.250 nan 0.000 0.417 130 P HA -0.209 nan 4.420 nan 0.000 0.217 130 P C 0.743 177.977 177.300 -0.110 0.000 1.151 130 P CA 1.511 64.513 63.100 -0.163 0.000 0.849 130 P CB 0.151 31.817 31.700 -0.057 0.000 0.787 131 Q N -1.382 118.358 119.800 -0.100 0.000 2.291 131 Q HA -0.085 4.258 4.340 0.006 0.000 0.206 131 Q C 1.333 177.284 176.000 -0.082 0.000 0.976 131 Q CA 1.025 56.784 55.803 -0.073 0.000 0.875 131 Q CB -0.670 28.031 28.738 -0.061 0.000 0.927 131 Q HN 0.277 nan 8.270 nan 0.000 0.450 132 N N -0.608 118.033 118.700 -0.097 0.000 2.336 132 N HA 0.104 4.848 4.740 0.006 0.000 0.189 132 N C -0.692 174.757 175.510 -0.101 0.000 1.113 132 N CA 0.269 53.274 53.050 -0.074 0.000 0.858 132 N CB 0.539 39.006 38.487 -0.034 0.000 0.970 132 N HN 0.210 nan 8.380 nan 0.000 0.471 133 L N 1.480 122.624 121.223 -0.131 0.000 2.280 133 L HA 0.456 4.800 4.340 0.006 0.000 0.287 133 L C -0.404 176.362 176.870 -0.173 0.000 1.023 133 L CA -0.475 54.270 54.840 -0.159 0.000 0.819 133 L CB 1.356 43.309 42.059 -0.177 0.000 1.212 133 L HN -0.237 nan 8.230 nan 0.000 0.420 134 L N 5.347 126.458 121.223 -0.187 0.000 2.317 134 L HA 0.649 4.992 4.340 0.006 0.000 0.281 134 L C -0.091 176.632 176.870 -0.246 0.000 1.024 134 L CA -0.675 54.043 54.840 -0.203 0.000 0.810 134 L CB 1.880 43.824 42.059 -0.192 0.000 1.240 134 L HN 0.569 nan 8.230 nan 0.000 0.427 135 I N -0.101 120.317 120.570 -0.253 0.000 2.846 135 I HA 0.680 4.853 4.170 0.006 0.000 0.307 135 I C -0.992 175.017 176.117 -0.180 0.000 1.053 135 I CA -0.696 60.440 61.300 -0.274 0.000 1.050 135 I CB 2.206 39.970 38.000 -0.393 0.000 1.239 135 I HN 0.634 nan 8.210 nan 0.000 0.439 136 N N 0.486 119.108 118.700 -0.131 0.000 2.701 136 N HA 0.349 5.092 4.740 0.006 0.000 0.290 136 N C 0.489 175.957 175.510 -0.069 0.000 1.338 136 N CA -0.156 52.849 53.050 -0.074 0.000 0.799 136 N CB 0.704 39.167 38.487 -0.039 0.000 1.491 136 N HN 0.733 nan 8.380 nan 0.000 0.540 137 T N -3.566 110.956 114.554 -0.053 0.000 2.962 137 T HA -0.028 4.326 4.350 0.006 0.000 0.270 137 T C 0.879 175.563 174.700 -0.026 0.000 1.088 137 T CA 1.158 63.228 62.100 -0.050 0.000 1.127 137 T CB -0.300 68.536 68.868 -0.053 0.000 0.883 137 T HN 0.493 nan 8.240 nan 0.000 0.493 138 E N 1.190 121.380 120.200 -0.018 0.000 2.418 138 E HA 0.291 4.644 4.350 0.006 0.000 0.197 138 E C 1.643 178.246 176.600 0.005 0.000 1.026 138 E CA 0.772 57.168 56.400 -0.007 0.000 0.862 138 E CB -0.547 29.148 29.700 -0.008 0.000 0.799 138 E HN 0.722 nan 8.360 nan 0.000 0.518 139 G N -0.998 107.813 108.800 0.018 0.000 2.159 139 G HA2 -0.210 3.754 3.960 0.006 0.000 0.227 139 G HA3 -0.210 3.754 3.960 0.006 0.000 0.227 139 G C 0.335 175.321 174.900 0.144 0.000 0.986 139 G CA 0.003 45.144 45.100 0.068 0.000 0.651 139 G HN 0.504 nan 8.290 nan 0.000 0.523 140 A N -0.441 122.417 122.820 0.064 0.000 2.279 140 A HA 0.898 5.222 4.320 0.006 0.000 0.303 140 A C -0.052 177.496 177.584 -0.060 0.000 1.108 140 A CA -0.050 52.004 52.037 0.030 0.000 0.830 140 A CB 1.173 20.159 19.000 -0.024 0.000 1.106 140 A HN 1.443 nan 8.150 nan 0.000 0.493 141 I N -0.159 120.336 120.570 -0.124 0.000 2.686 141 I HA 0.534 4.708 4.170 0.006 0.000 0.295 141 I C -1.072 174.935 176.117 -0.184 0.000 1.114 141 I CA -0.573 60.553 61.300 -0.290 0.000 1.038 141 I CB 1.854 39.523 38.000 -0.550 0.000 1.238 141 I HN 0.702 nan 8.210 nan 0.000 0.420 142 K N 6.888 127.178 120.400 -0.182 0.000 2.426 142 K HA 0.557 4.881 4.320 0.006 0.000 0.251 142 K C -1.604 174.925 176.600 -0.120 0.000 0.941 142 K CA -0.833 55.375 56.287 -0.133 0.000 0.808 142 K CB 2.651 35.087 32.500 -0.107 0.000 1.265 142 K HN 0.443 nan 8.250 nan 0.000 0.432 143 L N 1.979 123.147 121.223 -0.092 0.000 2.305 143 L HA 0.463 4.807 4.340 0.006 0.000 0.281 143 L C -0.061 176.854 176.870 0.075 0.000 1.085 143 L CA -0.285 54.538 54.840 -0.028 0.000 0.813 143 L CB 1.358 43.410 42.059 -0.012 0.000 1.157 143 L HN 0.701 nan 8.230 nan 0.000 0.436 144 A N 1.652 124.530 122.820 0.098 0.000 2.337 144 A HA 0.623 4.946 4.320 0.006 0.000 0.331 144 A C 0.097 177.781 177.584 0.166 0.000 1.137 144 A CA -0.316 51.764 52.037 0.072 0.000 0.807 144 A CB 0.974 19.910 19.000 -0.107 0.000 1.250 144 A HN 0.840 nan 8.150 nan 0.000 0.468 145 D N -1.154 119.224 120.400 -0.037 0.000 2.981 145 D HA -0.165 4.478 4.640 0.006 0.000 0.203 145 D C -0.060 176.058 176.300 -0.304 0.000 1.049 145 D CA 1.558 55.467 54.000 -0.152 0.000 1.003 145 D CB -2.021 38.761 40.800 -0.029 0.000 1.085 145 D HN 0.713 nan 8.370 nan 0.000 0.432 146 F N -0.502 119.362 119.950 -0.144 0.000 2.608 146 F HA 0.376 4.907 4.527 0.005 0.000 0.380 146 F C 1.693 177.423 175.800 -0.117 0.000 1.083 146 F CA 0.532 58.448 58.000 -0.140 0.000 1.266 146 F CB 0.465 39.495 39.000 0.051 0.000 1.076 146 F HN 0.048 nan 8.300 nan 0.000 0.574 147 G N 3.449 112.158 108.800 -0.151 0.000 2.284 147 G HA2 -0.341 3.623 3.960 0.006 0.000 0.261 147 G HA3 -0.341 3.623 3.960 0.006 0.000 0.261 147 G C 0.816 175.552 174.900 -0.273 0.000 0.997 147 G CA 0.413 45.409 45.100 -0.173 0.000 0.621 147 G HN 0.747 nan 8.290 nan 0.000 0.534 148 L N 0.314 121.331 121.223 -0.343 0.000 2.191 148 L HA 0.023 4.367 4.340 0.006 0.000 0.212 148 L C 3.286 179.934 176.870 -0.370 0.000 1.103 148 L CA 1.616 56.235 54.840 -0.368 0.000 0.769 148 L CB -0.702 41.147 42.059 -0.350 0.000 0.908 148 L HN 0.477 nan 8.230 nan 0.000 0.438 149 A N 0.704 123.407 122.820 -0.196 0.000 1.902 149 A HA -0.231 4.093 4.320 0.006 0.000 0.217 149 A C 2.752 180.351 177.584 0.024 0.000 1.181 149 A CA 2.194 54.249 52.037 0.029 0.000 0.623 149 A CB -0.690 18.392 19.000 0.137 0.000 0.818 149 A HN 0.393 nan 8.150 nan 0.000 0.443 150 R N -0.699 119.776 120.500 -0.041 0.000 2.062 150 R HA 0.183 4.527 4.340 0.006 0.000 0.231 150 R C 2.641 178.863 176.300 -0.129 0.000 1.136 150 R CA 2.218 58.289 56.100 -0.048 0.000 0.948 150 R CB -1.734 28.538 30.300 -0.048 0.000 0.845 150 R HN 0.949 nan 8.270 nan 0.000 0.430 151 A N 0.245 122.895 122.820 -0.284 0.000 1.892 151 A HA 0.170 4.494 4.320 0.006 0.000 0.218 151 A C 0.997 178.285 177.584 -0.494 0.000 1.188 151 A CA 1.203 52.949 52.037 -0.485 0.000 0.631 151 A CB -0.391 18.124 19.000 -0.809 0.000 0.822 151 A HN 0.491 nan 8.150 nan 0.000 0.447 165 T N 6.050 120.499 114.554 -0.175 0.000 2.814 165 T HA 0.462 4.815 4.350 0.006 0.000 0.297 165 T C 0.963 175.601 174.700 -0.102 0.000 0.956 165 T CA 0.069 61.995 62.100 -0.290 0.000 1.123 165 T CB 0.738 69.374 68.868 -0.387 0.000 0.902 165 T HN 0.530 nan 8.240 nan 0.000 0.528 166 L N 1.517 122.715 121.223 -0.042 0.000 2.693 166 L HA 0.209 4.552 4.340 0.006 0.000 0.235 166 L C 1.517 178.515 176.870 0.212 0.000 1.127 166 L CA -0.300 54.596 54.840 0.094 0.000 0.914 166 L CB -0.003 42.104 42.059 0.080 0.000 1.193 166 L HN 0.659 nan 8.230 nan 0.000 0.502 167 W N 0.135 121.361 121.300 -0.124 0.000 2.341 167 W HA -0.193 4.470 4.660 0.006 0.000 0.283 167 W C 1.518 177.791 176.519 -0.410 0.000 1.215 167 W CA 0.755 57.889 57.345 -0.353 0.000 1.211 167 W CB -0.957 28.083 29.460 -0.700 0.000 1.131 167 W HN 0.240 nan 8.180 nan 0.000 0.552 168 Y N -1.036 119.510 120.300 0.409 0.000 2.555 168 Y HA 0.290 4.843 4.550 0.006 0.000 0.259 168 Y C 1.108 177.240 175.900 0.386 0.000 1.179 168 Y CA -0.847 57.483 58.100 0.384 0.000 1.230 168 Y CB -0.527 38.088 38.460 0.259 0.000 1.146 168 Y HN -0.340 nan 8.280 nan 0.000 0.526 169 R N 1.833 122.534 120.500 0.336 0.000 2.389 169 R HA 0.523 4.866 4.340 0.006 0.000 0.295 169 R C 0.240 176.512 176.300 -0.045 0.000 1.075 169 R CA -0.109 56.082 56.100 0.151 0.000 1.005 169 R CB 0.380 30.712 30.300 0.054 0.000 0.987 169 R HN 0.254 nan 8.270 nan 0.000 0.452 170 A N 6.261 128.937 122.820 -0.239 0.000 2.445 170 A HA 0.219 4.543 4.320 0.006 0.000 0.242 170 A C -1.690 175.552 177.584 -0.571 0.000 1.075 170 A CA -1.284 50.269 52.037 -0.805 0.000 0.777 170 A CB 0.137 18.914 19.000 -0.372 0.000 1.013 170 A HN 0.719 nan 8.150 nan 0.000 0.493 171 P HA -0.223 nan 4.420 nan 0.000 0.215 171 P C 1.339 178.719 177.300 0.133 0.000 1.153 171 P CA 1.710 64.714 63.100 -0.160 0.000 0.853 171 P CB 0.035 31.775 31.700 0.066 0.000 0.788 172 E N 0.182 120.514 120.200 0.219 0.000 2.160 172 E HA -0.173 4.181 4.350 0.006 0.000 0.195 172 E C 2.002 178.699 176.600 0.161 0.000 0.991 172 E CA 1.290 57.894 56.400 0.340 0.000 0.810 172 E CB -1.286 28.636 29.700 0.371 0.000 0.742 172 E HN 0.295 nan 8.360 nan 0.000 0.466 173 I N 0.982 121.573 120.570 0.035 0.000 2.286 173 I HA -0.213 3.961 4.170 0.006 0.000 0.245 173 I C 2.632 178.746 176.117 -0.005 0.000 1.104 173 I CA 0.799 62.084 61.300 -0.025 0.000 1.397 173 I CB -0.214 37.684 38.000 -0.170 0.000 1.072 173 I HN 0.022 nan 8.210 nan 0.000 0.417 174 L N 0.162 121.374 121.223 -0.018 0.000 2.201 174 L HA -0.146 4.197 4.340 0.006 0.000 0.212 174 L C 2.043 178.934 176.870 0.035 0.000 1.105 174 L CA 0.995 55.823 54.840 -0.020 0.000 0.775 174 L CB -0.299 41.715 42.059 -0.073 0.000 0.913 174 L HN 0.284 nan 8.230 nan 0.000 0.440 175 L N -0.423 120.855 121.223 0.091 0.000 2.611 175 L HA 0.185 4.529 4.340 0.006 0.000 0.229 175 L C 1.321 178.250 176.870 0.098 0.000 1.137 175 L CA 0.452 55.371 54.840 0.133 0.000 0.901 175 L CB -0.166 41.985 42.059 0.154 0.000 1.098 175 L HN 0.456 nan 8.230 nan 0.000 0.456 176 G N -0.652 108.193 108.800 0.076 0.000 2.157 176 G HA2 -0.293 3.671 3.960 0.006 0.000 0.239 176 G HA3 -0.293 3.671 3.960 0.006 0.000 0.239 176 G C 0.313 175.255 174.900 0.069 0.000 0.982 176 G CA -0.033 45.104 45.100 0.061 0.000 0.650 176 G HN 0.331 nan 8.290 nan 0.000 0.527 177 C N 1.284 120.650 119.300 0.110 0.000 2.648 177 C HA 0.510 4.973 4.460 0.006 0.000 0.415 177 C C 2.036 177.099 174.990 0.121 0.000 1.366 177 C CA 0.663 59.763 59.018 0.136 0.000 1.756 177 C CB -0.045 27.823 27.740 0.213 0.000 2.549 177 C HN 0.542 nan 8.230 nan 0.000 0.597 178 K N 3.324 123.693 120.400 -0.052 0.000 2.211 178 K HA 0.013 4.337 4.320 0.006 0.000 0.201 178 K C -0.318 175.989 176.600 -0.487 0.000 1.052 178 K CA 1.271 57.379 56.287 -0.300 0.000 0.973 178 K CB 0.113 32.230 32.500 -0.639 0.000 0.766 178 K HN 0.775 nan 8.250 nan 0.000 0.466 179 Y N 1.757 122.041 120.300 -0.026 0.000 2.921 179 Y HA 0.173 4.727 4.550 0.006 0.000 0.346 179 Y C -0.349 175.489 175.900 -0.103 0.000 1.182 179 Y CA -1.624 56.382 58.100 -0.156 0.000 1.319 179 Y CB -0.652 37.763 38.460 -0.076 0.000 1.403 179 Y HN -0.005 nan 8.280 nan 0.000 0.554 180 Y N -0.740 119.638 120.300 0.130 0.000 2.314 180 Y HA 0.570 5.123 4.550 0.006 0.000 0.334 180 Y C 0.701 176.662 175.900 0.102 0.000 1.266 180 Y CA -1.272 56.897 58.100 0.116 0.000 1.391 180 Y CB 0.403 38.917 38.460 0.090 0.000 1.306 180 Y HN 0.319 nan 8.280 nan 0.000 0.558 181 S N -0.942 114.903 115.700 0.241 0.000 2.776 181 S HA 0.274 4.748 4.470 0.006 0.000 0.306 181 S C 1.076 175.734 174.600 0.096 0.000 1.114 181 S CA -0.201 58.070 58.200 0.119 0.000 0.973 181 S CB 0.687 63.932 63.200 0.075 0.000 1.250 181 S HN 0.903 nan 8.310 nan 0.000 0.549 182 T N -1.694 112.820 114.554 -0.067 0.000 2.897 182 T HA -0.068 4.286 4.350 0.006 0.000 0.271 182 T C 1.908 176.542 174.700 -0.111 0.000 1.084 182 T CA 1.223 63.125 62.100 -0.329 0.000 1.123 182 T CB -1.117 67.295 68.868 -0.761 0.000 0.865 182 T HN 0.934 nan 8.240 nan 0.000 0.496 183 A N 1.840 124.675 122.820 0.025 0.000 2.024 183 A HA 0.045 4.368 4.320 0.006 0.000 0.220 183 A C 2.690 180.388 177.584 0.191 0.000 1.164 183 A CA 1.679 53.787 52.037 0.117 0.000 0.643 183 A CB -1.097 17.970 19.000 0.112 0.000 0.806 183 A HN 0.845 nan 8.150 nan 0.000 0.451 184 V N -2.204 117.822 119.914 0.188 0.000 2.515 184 V HA -0.186 3.937 4.120 0.006 0.000 0.250 184 V C 1.623 177.877 176.094 0.267 0.000 1.058 184 V CA 2.309 64.731 62.300 0.202 0.000 1.064 184 V CB -0.753 31.141 31.823 0.119 0.000 0.675 184 V HN 0.388 nan 8.190 nan 0.000 0.461 185 D N 0.599 121.161 120.400 0.269 0.000 2.183 185 D HA -0.015 4.628 4.640 0.006 0.000 0.203 185 D C 2.201 178.653 176.300 0.254 0.000 0.969 185 D CA 1.212 55.379 54.000 0.279 0.000 0.842 185 D CB -0.049 40.975 40.800 0.373 0.000 0.957 185 D HN 0.410 nan 8.370 nan 0.000 0.484 186 I N 0.506 121.239 120.570 0.271 0.000 2.315 186 I HA -0.207 3.966 4.170 0.006 0.000 0.248 186 I C 2.343 178.590 176.117 0.217 0.000 1.117 186 I CA 0.702 62.130 61.300 0.213 0.000 1.404 186 I CB -0.988 37.131 38.000 0.199 0.000 1.071 186 I HN 0.269 nan 8.210 nan 0.000 0.419 187 W N 2.161 123.531 121.300 0.115 0.000 2.355 187 W HA -0.213 4.451 4.660 0.006 0.000 0.309 187 W C 2.536 179.154 176.519 0.166 0.000 1.206 187 W CA 1.823 59.243 57.345 0.125 0.000 1.284 187 W CB -0.425 29.105 29.460 0.116 0.000 1.145 187 W HN 0.087 nan 8.180 nan 0.000 0.502 188 S N 1.377 117.339 115.700 0.437 0.000 2.370 188 S HA -0.241 4.233 4.470 0.006 0.000 0.226 188 S C 1.727 176.435 174.600 0.179 0.000 1.033 188 S CA 1.603 60.019 58.200 0.360 0.000 1.011 188 S CB -0.883 62.485 63.200 0.280 0.000 0.852 188 S HN 0.239 nan 8.310 nan 0.000 0.457 189 L N 2.025 123.314 121.223 0.111 0.000 2.083 189 L HA 0.050 4.394 4.340 0.006 0.000 0.209 189 L C 2.260 179.178 176.870 0.079 0.000 1.083 189 L CA 1.754 56.629 54.840 0.059 0.000 0.752 189 L CB -1.267 40.814 42.059 0.036 0.000 0.899 189 L HN 0.318 nan 8.230 nan 0.000 0.433 190 G N -1.574 107.241 108.800 0.026 0.000 2.422 190 G HA2 -0.255 3.709 3.960 0.006 0.000 0.218 190 G HA3 -0.255 3.709 3.960 0.006 0.000 0.218 190 G C 1.583 176.452 174.900 -0.051 0.000 1.146 190 G CA 0.958 46.047 45.100 -0.019 0.000 0.769 190 G HN 0.517 nan 8.290 nan 0.000 0.547 191 C N 0.225 119.493 119.300 -0.054 0.000 2.440 191 C HA 0.122 4.585 4.460 0.006 0.000 0.278 191 C C 2.802 177.888 174.990 0.160 0.000 1.295 191 C CA 0.272 59.303 59.018 0.021 0.000 1.738 191 C CB -0.852 27.025 27.740 0.229 0.000 1.987 191 C HN 0.470 nan 8.230 nan 0.000 0.492 192 I N -0.070 120.625 120.570 0.209 0.000 2.353 192 I HA -0.176 3.997 4.170 0.006 0.000 0.248 192 I C 2.363 178.601 176.117 0.201 0.000 1.119 192 I CA 1.452 62.859 61.300 0.179 0.000 1.417 192 I CB -0.524 37.504 38.000 0.046 0.000 1.078 192 I HN 0.373 nan 8.210 nan 0.000 0.421 193 F N 1.896 121.843 119.950 -0.006 0.000 2.069 193 F HA -0.332 4.198 4.527 0.006 0.000 0.298 193 F C 2.614 178.382 175.800 -0.053 0.000 1.113 193 F CA 1.362 59.347 58.000 -0.025 0.000 1.214 193 F CB 0.015 38.963 39.000 -0.086 0.000 0.978 193 F HN 0.055 nan 8.300 nan 0.000 0.474 194 A N 0.044 122.776 122.820 -0.146 0.000 1.908 194 A HA -0.291 4.032 4.320 0.006 0.000 0.218 194 A C 2.057 179.555 177.584 -0.143 0.000 1.181 194 A CA 1.939 53.797 52.037 -0.297 0.000 0.627 194 A CB -1.052 17.759 19.000 -0.316 0.000 0.818 194 A HN 0.634 nan 8.150 nan 0.000 0.445 195 E N -0.697 119.482 120.200 -0.035 0.000 2.110 195 E HA -0.180 4.174 4.350 0.006 0.000 0.193 195 E C 2.041 178.668 176.600 0.044 0.000 0.988 195 E CA 1.318 57.726 56.400 0.013 0.000 0.804 195 E CB -0.191 29.580 29.700 0.118 0.000 0.745 195 E HN 0.672 nan 8.360 nan 0.000 0.458 196 M N -0.146 119.514 119.600 0.099 0.000 2.175 196 M HA -0.147 4.337 4.480 0.006 0.000 0.264 196 M C 2.241 178.588 176.300 0.078 0.000 1.063 196 M CA 0.945 56.321 55.300 0.126 0.000 1.119 196 M CB 0.075 32.807 32.600 0.221 0.000 1.377 196 M HN 0.088 nan 8.290 nan 0.000 0.415 197 V N -0.006 119.931 119.914 0.038 0.000 2.323 197 V HA -0.195 3.928 4.120 0.006 0.000 0.244 197 V C 2.521 178.587 176.094 -0.046 0.000 1.041 197 V CA 2.287 64.579 62.300 -0.015 0.000 1.025 197 V CB -1.043 30.706 31.823 -0.123 0.000 0.656 197 V HN 0.616 nan 8.190 nan 0.000 0.451 198 T N -3.131 111.378 114.554 -0.075 0.000 3.057 198 T HA 0.058 4.412 4.350 0.006 0.000 0.254 198 T C 1.035 175.700 174.700 -0.058 0.000 1.094 198 T CA 0.162 62.215 62.100 -0.078 0.000 1.088 198 T CB -0.096 68.703 68.868 -0.114 0.000 0.934 198 T HN 0.466 nan 8.240 nan 0.000 0.497 199 R N 0.640 121.118 120.500 -0.037 0.000 3.656 199 R HA -0.094 4.250 4.340 0.006 0.000 0.297 199 R C -0.859 175.422 176.300 -0.031 0.000 1.166 199 R CA 0.363 56.450 56.100 -0.022 0.000 0.799 199 R CB -1.367 28.918 30.300 -0.026 0.000 1.285 199 R HN 0.386 nan 8.270 nan 0.000 0.477 200 R N -0.490 119.978 120.500 -0.054 0.000 2.566 200 R HA 0.459 4.803 4.340 0.006 0.000 0.271 200 R C -0.524 175.699 176.300 -0.129 0.000 1.071 200 R CA -0.252 55.795 56.100 -0.089 0.000 0.915 200 R CB 1.647 31.875 30.300 -0.121 0.000 1.228 200 R HN 0.181 nan 8.270 nan 0.000 0.449 201 A N 2.433 125.151 122.820 -0.170 0.000 2.540 201 A HA 0.044 4.368 4.320 0.006 0.000 0.239 201 A C 1.254 178.609 177.584 -0.382 0.000 1.061 201 A CA -0.155 51.730 52.037 -0.254 0.000 0.758 201 A CB 0.232 18.905 19.000 -0.545 0.000 0.991 201 A HN 0.701 nan 8.150 nan 0.000 0.502 202 L N 2.095 123.063 121.223 -0.425 0.000 2.044 202 L HA 0.169 4.513 4.340 0.006 0.000 0.205 202 L C 0.449 176.837 176.870 -0.803 0.000 1.075 202 L CA 1.786 56.216 54.840 -0.684 0.000 0.747 202 L CB -0.276 41.246 42.059 -0.895 0.000 0.903 202 L HN 0.634 nan 8.230 nan 0.000 0.435 203 F N 1.185 120.954 119.950 -0.303 0.000 2.550 203 F HA 0.366 4.896 4.527 0.006 0.000 0.348 203 F C -2.046 173.415 175.800 -0.565 0.000 1.219 203 F CA -1.656 56.163 58.000 -0.302 0.000 1.203 203 F CB 0.695 39.629 39.000 -0.111 0.000 1.436 203 F HN 0.007 nan 8.300 nan 0.000 0.541 204 P HA 0.125 nan 4.420 nan 0.000 0.225 204 P C 0.492 177.453 177.300 -0.566 0.000 1.813 204 P CA 0.268 62.465 63.100 -1.504 0.000 1.013 204 P CB 0.388 31.200 31.700 -1.479 0.000 1.961 205 G N 2.190 110.888 108.800 -0.169 0.000 2.569 205 G HA2 0.183 4.146 3.960 0.006 0.000 0.249 205 G HA3 0.183 4.146 3.960 0.006 0.000 0.249 205 G C 0.464 175.503 174.900 0.231 0.000 1.216 205 G CA -0.398 44.732 45.100 0.051 0.000 0.845 205 G HN 0.323 nan 8.290 nan 0.000 0.568 206 D N -2.232 118.241 120.400 0.122 0.000 2.469 206 D HA 0.145 4.789 4.640 0.006 0.000 0.213 206 D C 0.732 177.063 176.300 0.051 0.000 1.135 206 D CA 0.316 54.391 54.000 0.125 0.000 0.834 206 D CB 0.290 41.148 40.800 0.096 0.000 1.009 206 D HN 0.488 nan 8.370 nan 0.000 0.507 207 S N -1.615 114.094 115.700 0.015 0.000 2.588 207 S HA 0.322 4.796 4.470 0.006 0.000 0.269 207 S C 0.431 174.991 174.600 -0.066 0.000 1.157 207 S CA -0.806 57.377 58.200 -0.028 0.000 0.824 207 S CB 1.727 64.899 63.200 -0.047 0.000 1.126 207 S HN -0.150 nan 8.310 nan 0.000 0.464 208 E N -0.197 119.952 120.200 -0.085 0.000 2.077 208 E HA -0.114 4.240 4.350 0.006 0.000 0.193 208 E C 1.515 177.981 176.600 -0.223 0.000 0.989 208 E CA 1.393 57.721 56.400 -0.119 0.000 0.800 208 E CB -0.209 29.435 29.700 -0.094 0.000 0.746 208 E HN 0.569 nan 8.360 nan 0.000 0.452 209 I N 1.184 121.586 120.570 -0.281 0.000 2.439 209 I HA -0.182 3.991 4.170 0.006 0.000 0.251 209 I C 1.778 177.519 176.117 -0.627 0.000 1.139 209 I CA 1.319 62.292 61.300 -0.545 0.000 1.438 209 I CB -0.028 37.659 38.000 -0.521 0.000 1.085 209 I HN -0.024 nan 8.210 nan 0.000 0.427 210 D N -0.622 119.588 120.400 -0.315 0.000 2.144 210 D HA -0.257 4.387 4.640 0.006 0.000 0.200 210 D C 2.136 178.336 176.300 -0.165 0.000 0.978 210 D CA 1.103 54.998 54.000 -0.176 0.000 0.833 210 D CB -0.014 40.743 40.800 -0.071 0.000 0.961 210 D HN 0.297 nan 8.370 nan 0.000 0.470 211 Q N -0.233 119.467 119.800 -0.165 0.000 2.050 211 Q HA -0.096 4.247 4.340 0.006 0.000 0.202 211 Q C 2.012 177.852 176.000 -0.266 0.000 0.980 211 Q CA 1.156 56.877 55.803 -0.138 0.000 0.840 211 Q CB -0.693 28.000 28.738 -0.075 0.000 0.898 211 Q HN 0.366 nan 8.270 nan 0.000 0.424 212 L N -0.349 120.638 121.223 -0.394 0.000 2.012 212 L HA -0.085 4.259 4.340 0.006 0.000 0.210 212 L C 2.112 178.538 176.870 -0.740 0.000 1.073 212 L CA 1.784 56.236 54.840 -0.647 0.000 0.748 212 L CB -0.721 40.884 42.059 -0.757 0.000 0.891 212 L HN 0.401 nan 8.230 nan 0.000 0.431 213 F N -0.911 118.672 119.950 -0.612 0.000 2.234 213 F HA -0.216 4.315 4.527 0.006 0.000 0.299 213 F C 2.548 178.082 175.800 -0.443 0.000 1.087 213 F CA 0.385 58.126 58.000 -0.432 0.000 1.340 213 F CB -0.151 38.755 39.000 -0.158 0.000 1.031 213 F HN 0.082 nan 8.300 nan 0.000 0.500 214 R N 0.483 120.888 120.500 -0.158 0.000 2.092 214 R HA -0.126 4.218 4.340 0.006 0.000 0.231 214 R C 2.085 178.282 176.300 -0.172 0.000 1.119 214 R CA 1.171 57.185 56.100 -0.144 0.000 0.970 214 R CB -0.292 29.981 30.300 -0.045 0.000 0.864 214 R HN 0.325 nan 8.270 nan 0.000 0.440 215 I N -0.129 120.207 120.570 -0.389 0.000 2.163 215 I HA -0.272 3.902 4.170 0.006 0.000 0.240 215 I C 1.970 178.146 176.117 0.098 0.000 1.081 215 I CA 1.491 62.464 61.300 -0.545 0.000 1.353 215 I CB -0.329 37.409 38.000 -0.437 0.000 1.054 215 I HN 0.139 nan 8.210 nan 0.000 0.407 216 F N 0.771 120.734 119.950 0.021 0.000 2.126 216 F HA -0.224 4.307 4.527 0.006 0.000 0.299 216 F C 2.757 178.576 175.800 0.031 0.000 1.096 216 F CA 0.702 58.803 58.000 0.169 0.000 1.255 216 F CB -0.368 38.820 39.000 0.313 0.000 0.997 216 F HN -0.007 nan 8.300 nan 0.000 0.479 217 R N -0.357 120.046 120.500 -0.162 0.000 2.189 217 R HA -0.084 4.259 4.340 0.006 0.000 0.223 217 R C 1.856 178.072 176.300 -0.140 0.000 1.092 217 R CA 1.533 57.354 56.100 -0.465 0.000 0.989 217 R CB -0.336 29.487 30.300 -0.795 0.000 0.876 217 R HN 0.228 nan 8.270 nan 0.000 0.457 218 T N 0.295 114.850 114.554 0.002 0.000 2.988 218 T HA 0.127 4.480 4.350 0.006 0.000 0.240 218 T C 1.564 176.271 174.700 0.012 0.000 1.014 218 T CA 0.459 62.578 62.100 0.032 0.000 1.155 218 T CB 0.210 69.205 68.868 0.211 0.000 0.872 218 T HN 0.075 nan 8.240 nan 0.000 0.440 219 L N 0.786 122.076 121.223 0.111 0.000 2.592 219 L HA 0.389 4.733 4.340 0.006 0.000 0.227 219 L C 1.113 178.141 176.870 0.263 0.000 1.127 219 L CA -0.227 54.671 54.840 0.097 0.000 0.884 219 L CB -0.488 41.586 42.059 0.026 0.000 1.065 219 L HN 0.441 nan 8.230 nan 0.000 0.457 220 G N 0.188 109.157 108.800 0.281 0.000 2.719 220 G HA2 -0.188 3.775 3.960 0.006 0.000 0.686 220 G HA3 -0.188 3.775 3.960 0.006 0.000 0.686 220 G C -0.281 174.762 174.900 0.240 0.000 1.201 220 G CA -0.872 44.390 45.100 0.270 0.000 0.768 220 G HN -0.060 nan 8.290 nan 0.000 0.629 221 T N 4.838 119.438 114.554 0.076 0.000 2.853 221 T HA 0.480 4.834 4.350 0.006 0.000 0.298 221 T C -1.217 173.280 174.700 -0.337 0.000 0.978 221 T CA 0.231 62.121 62.100 -0.350 0.000 1.152 221 T CB 1.145 69.879 68.868 -0.223 0.000 0.914 221 T HN 0.657 nan 8.240 nan 0.000 0.539 222 P HA 0.328 nan 4.420 nan 0.000 0.275 222 P C -1.023 176.152 177.300 -0.209 0.000 1.228 222 P CA -0.441 62.405 63.100 -0.424 0.000 0.786 222 P CB 0.929 32.206 31.700 -0.706 0.000 0.927 223 D N -0.210 120.132 120.400 -0.098 0.000 2.732 223 D HA 0.173 4.817 4.640 0.006 0.000 0.292 223 D C 0.811 177.071 176.300 -0.067 0.000 1.135 223 D CA -0.615 53.330 54.000 -0.093 0.000 1.071 223 D CB 0.161 40.935 40.800 -0.044 0.000 1.457 223 D HN 0.109 nan 8.370 nan 0.000 0.547 224 E N -0.463 119.686 120.200 -0.084 0.000 2.265 224 E HA -0.054 4.300 4.350 0.006 0.000 0.196 224 E C 1.958 178.566 176.600 0.014 0.000 0.996 224 E CA 0.557 56.924 56.400 -0.055 0.000 0.832 224 E CB -0.119 29.538 29.700 -0.071 0.000 0.756 224 E HN 0.357 nan 8.360 nan 0.000 0.491 225 V N 1.087 121.016 119.914 0.025 0.000 2.283 225 V HA -0.190 3.933 4.120 0.006 0.000 0.243 225 V C 2.601 178.745 176.094 0.083 0.000 1.039 225 V CA 1.764 64.092 62.300 0.047 0.000 1.016 225 V CB -0.637 31.211 31.823 0.041 0.000 0.650 225 V HN 0.233 nan 8.190 nan 0.000 0.449 226 V N -4.654 115.330 119.914 0.116 0.000 2.788 226 V HA 0.054 4.178 4.120 0.006 0.000 0.251 226 V C 0.825 177.069 176.094 0.250 0.000 1.068 226 V CA 0.540 62.942 62.300 0.170 0.000 1.090 226 V CB -0.045 31.911 31.823 0.222 0.000 0.710 226 V HN 0.586 nan 8.190 nan 0.000 0.467 227 W N 2.367 123.667 121.300 0.000 0.000 2.387 227 W HA 0.607 5.271 4.660 0.006 0.000 0.285 227 W C -3.352 173.142 176.519 -0.041 0.000 1.011 227 W CA -3.415 53.928 57.345 -0.003 0.000 1.576 227 W CB 0.835 30.279 29.460 -0.027 0.000 1.540 227 W HN 0.114 nan 8.180 nan 0.000 0.383 228 P HA 0.206 nan 4.420 nan 0.000 0.261 228 P C 0.865 178.186 177.300 0.036 0.000 1.183 228 P CA 2.389 65.552 63.100 0.105 0.000 0.761 228 P CB 0.707 32.471 31.700 0.107 0.000 0.785 229 G N 2.061 110.794 108.800 -0.112 0.000 2.195 229 G HA2 -0.308 3.656 3.960 0.006 0.000 0.246 229 G HA3 -0.308 3.656 3.960 0.006 0.000 0.246 229 G C 1.021 175.680 174.900 -0.402 0.000 0.984 229 G CA 0.135 45.128 45.100 -0.179 0.000 0.633 229 G HN 0.501 nan 8.290 nan 0.000 0.525 230 V N 1.898 121.417 119.914 -0.659 0.000 2.392 230 V HA -0.113 4.010 4.120 0.006 0.000 0.249 230 V C 2.984 178.547 176.094 -0.886 0.000 1.059 230 V CA 3.829 65.519 62.300 -1.017 0.000 1.051 230 V CB -0.521 30.612 31.823 -1.151 0.000 0.658 230 V HN 1.123 nan 8.190 nan 0.000 0.455 231 T N -3.436 110.606 114.554 -0.852 0.000 3.163 231 T HA -0.018 4.335 4.350 0.006 0.000 0.260 231 T C 1.468 175.897 174.700 -0.451 0.000 1.156 231 T CA 1.238 62.707 62.100 -1.052 0.000 1.072 231 T CB -0.133 68.352 68.868 -0.638 0.000 0.937 231 T HN 0.439 nan 8.240 nan 0.000 0.528 232 S N 0.618 116.123 115.700 -0.325 0.000 2.539 232 S HA 0.399 4.872 4.470 0.006 0.000 0.221 232 S C 0.591 175.130 174.600 -0.102 0.000 0.987 232 S CA -0.471 57.637 58.200 -0.153 0.000 0.929 232 S CB -0.104 63.023 63.200 -0.122 0.000 0.832 232 S HN 0.423 nan 8.310 nan 0.000 0.492 233 M N 2.076 121.593 119.600 -0.137 0.000 2.245 233 M HA 0.156 4.640 4.480 0.006 0.000 0.344 233 M C -1.657 174.660 176.300 0.029 0.000 1.170 233 M CA -1.771 53.496 55.300 -0.055 0.000 1.135 233 M CB -0.397 32.153 32.600 -0.085 0.000 1.574 233 M HN -0.144 nan 8.290 nan 0.000 0.452 234 P HA -0.171 nan 4.420 nan 0.000 0.216 234 P C 0.270 177.596 177.300 0.044 0.000 1.154 234 P CA 1.496 64.617 63.100 0.035 0.000 0.865 234 P CB 0.229 31.948 31.700 0.032 0.000 0.789 235 D N -3.507 116.939 120.400 0.076 0.000 2.368 235 D HA 0.036 4.680 4.640 0.006 0.000 0.218 235 D C 0.153 176.524 176.300 0.119 0.000 1.112 235 D CA -0.240 53.811 54.000 0.084 0.000 0.834 235 D CB -0.409 40.450 40.800 0.099 0.000 0.953 235 D HN 0.210 nan 8.370 nan 0.000 0.505 236 Y N 2.220 122.513 120.300 -0.011 0.000 2.425 236 Y HA 0.161 4.715 4.550 0.006 0.000 0.331 236 Y C -0.043 175.618 175.900 -0.397 0.000 1.157 236 Y CA -0.014 58.030 58.100 -0.093 0.000 1.372 236 Y CB 0.516 38.922 38.460 -0.090 0.000 1.253 236 Y HN -0.379 nan 8.280 nan 0.000 0.536 237 K N 7.555 126.855 120.400 -1.834 0.000 2.426 237 K HA 0.278 4.601 4.320 0.006 0.000 0.254 237 K C -2.378 173.354 176.600 -1.446 0.000 0.936 237 K CA -2.040 53.446 56.287 -1.335 0.000 0.801 237 K CB 1.650 33.515 32.500 -1.059 0.000 1.139 237 K HN 0.378 nan 8.250 nan 0.000 0.424 238 P HA -0.129 nan 4.420 nan 0.000 0.225 238 P C 0.805 177.932 177.300 -0.288 0.000 1.148 238 P CA 1.042 63.946 63.100 -0.326 0.000 0.779 238 P CB 0.290 31.918 31.700 -0.121 0.000 0.780 239 S N -2.517 112.982 115.700 -0.335 0.000 2.603 239 S HA 0.045 4.519 4.470 0.006 0.000 0.220 239 S C 0.530 175.092 174.600 -0.064 0.000 0.967 239 S CA -0.272 57.824 58.200 -0.174 0.000 0.920 239 S CB -1.051 62.075 63.200 -0.123 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.566 123.420 119.950 -0.160 0.000 2.572 240 F HA 0.373 4.904 4.527 0.006 0.000 0.370 240 F C -1.980 173.651 175.800 -0.283 0.000 1.103 240 F CA -2.670 55.272 58.000 -0.097 0.000 1.286 240 F CB -0.680 38.330 39.000 0.016 0.000 1.105 240 F HN 0.050 nan 8.300 nan 0.000 0.583 241 P HA 0.107 nan 4.420 nan 0.000 0.271 241 P C -0.971 175.880 177.300 -0.748 0.000 1.218 241 P CA -0.281 62.355 63.100 -0.773 0.000 0.780 241 P CB 0.495 31.307 31.700 -1.481 0.000 0.901 242 K N 2.416 122.469 120.400 -0.578 0.000 2.292 242 K HA 0.255 4.579 4.320 0.006 0.000 0.270 242 K C -0.680 175.738 176.600 -0.304 0.000 1.062 242 K CA -0.294 55.797 56.287 -0.327 0.000 0.916 242 K CB 0.777 33.173 32.500 -0.174 0.000 1.166 242 K HN 0.478 nan 8.250 nan 0.000 0.458 243 W N 1.164 122.441 121.300 -0.038 0.000 2.578 243 W HA 0.464 5.128 4.660 0.006 0.000 0.346 243 W C 0.220 176.739 176.519 0.001 0.000 1.075 243 W CA -1.078 56.258 57.345 -0.015 0.000 1.233 243 W CB 1.527 30.991 29.460 0.006 0.000 1.358 243 W HN 0.478 nan 8.180 nan 0.000 0.574 244 A N 2.684 125.653 122.820 0.249 0.000 2.286 244 A HA 0.527 4.850 4.320 0.006 0.000 0.286 244 A C 0.136 177.796 177.584 0.127 0.000 1.097 244 A CA -0.637 51.486 52.037 0.144 0.000 0.821 244 A CB 0.570 19.628 19.000 0.097 0.000 1.076 244 A HN 0.669 nan 8.150 nan 0.000 0.490 245 R N 0.770 121.326 120.500 0.093 0.000 2.490 245 R HA 0.236 4.580 4.340 0.006 0.000 0.280 245 R C -0.368 175.924 176.300 -0.013 0.000 1.077 245 R CA 0.037 56.167 56.100 0.049 0.000 1.065 245 R CB 0.351 30.685 30.300 0.058 0.000 1.003 245 R HN 0.854 nan 8.270 nan 0.000 0.470 246 Q N 1.627 121.377 119.800 -0.084 0.000 2.205 246 Q HA 0.189 4.532 4.340 0.006 0.000 0.249 246 Q C -0.934 174.957 176.000 -0.182 0.000 0.948 246 Q CA -0.907 54.828 55.803 -0.113 0.000 0.895 246 Q CB 1.387 30.049 28.738 -0.126 0.000 1.249 246 Q HN 0.552 nan 8.270 nan 0.000 0.458 247 D N 0.832 121.161 120.400 -0.118 0.000 2.350 247 D HA 0.017 4.660 4.640 0.006 0.000 0.249 247 D C 0.331 176.560 176.300 -0.119 0.000 1.119 247 D CA 0.161 54.110 54.000 -0.086 0.000 0.886 247 D CB 0.613 41.402 40.800 -0.019 0.000 1.195 247 D HN 0.436 nan 8.370 nan 0.000 0.437 248 F N 1.198 121.113 119.950 -0.057 0.000 2.269 248 F HA -0.204 4.326 4.527 0.006 0.000 0.301 248 F C 2.667 178.405 175.800 -0.103 0.000 1.082 248 F CA 0.954 58.896 58.000 -0.098 0.000 1.360 248 F CB -0.352 38.576 39.000 -0.120 0.000 1.041 248 F HN 0.320 nan 8.300 nan 0.000 0.512 249 S N -0.393 115.363 115.700 0.093 0.000 2.419 249 S HA -0.257 4.217 4.470 0.006 0.000 0.233 249 S C 2.018 176.614 174.600 -0.007 0.000 1.016 249 S CA 1.339 59.556 58.200 0.028 0.000 0.974 249 S CB -0.521 62.689 63.200 0.018 0.000 0.786 249 S HN 0.523 nan 8.310 nan 0.000 0.492 250 K N 0.778 121.164 120.400 -0.023 0.000 2.211 250 K HA 0.113 4.437 4.320 0.006 0.000 0.201 250 K C 1.828 178.386 176.600 -0.069 0.000 1.052 250 K CA 0.845 57.103 56.287 -0.049 0.000 0.973 250 K CB -0.059 32.406 32.500 -0.058 0.000 0.766 250 K HN 0.320 nan 8.250 nan 0.000 0.466 251 V N 1.241 121.109 119.914 -0.076 0.000 2.323 251 V HA -0.123 4.001 4.120 0.006 0.000 0.244 251 V C 1.408 177.443 176.094 -0.098 0.000 1.041 251 V CA 1.481 63.719 62.300 -0.103 0.000 1.025 251 V CB 0.382 32.127 31.823 -0.130 0.000 0.656 251 V HN 0.352 nan 8.190 nan 0.000 0.451 252 V N -3.565 116.310 119.914 -0.065 0.000 2.572 252 V HA 0.442 4.566 4.120 0.006 0.000 0.274 252 V C -1.568 174.464 176.094 -0.103 0.000 1.075 252 V CA -1.627 60.598 62.300 -0.126 0.000 1.237 252 V CB 0.189 31.882 31.823 -0.216 0.000 1.517 252 V HN 0.220 nan 8.190 nan 0.000 0.616 253 P HA -0.226 nan 4.420 nan 0.000 0.221 253 P C -0.887 176.382 177.300 -0.051 0.000 1.107 253 P CA 3.169 66.236 63.100 -0.056 0.000 0.986 253 P CB -1.058 30.610 31.700 -0.053 0.000 0.774 254 P HA -0.044 nan 4.420 nan 0.000 0.223 254 P C 0.529 177.810 177.300 -0.033 0.000 1.151 254 P CA 0.552 63.630 63.100 -0.036 0.000 0.787 254 P CB -0.192 31.490 31.700 -0.030 0.000 0.788 255 L N 2.655 123.837 121.223 -0.068 0.000 2.499 255 L HA 0.026 4.369 4.340 0.006 0.000 0.273 255 L C 0.460 177.305 176.870 -0.042 0.000 1.195 255 L CA -0.021 54.775 54.840 -0.073 0.000 0.882 255 L CB -0.390 41.542 42.059 -0.212 0.000 1.133 255 L HN -0.026 nan 8.230 nan 0.000 0.483 256 D N 2.011 122.423 120.400 0.021 0.000 2.384 256 D HA -0.000 4.643 4.640 0.006 0.000 0.244 256 D C 0.837 177.141 176.300 0.006 0.000 1.251 256 D CA -0.219 53.800 54.000 0.032 0.000 0.961 256 D CB 0.436 41.283 40.800 0.078 0.000 1.116 256 D HN 0.575 nan 8.370 nan 0.000 0.484 257 E N -0.535 119.675 120.200 0.017 0.000 2.118 257 E HA -0.205 4.149 4.350 0.006 0.000 0.195 257 E C 1.187 177.800 176.600 0.022 0.000 0.992 257 E CA 1.509 57.913 56.400 0.006 0.000 0.804 257 E CB -0.245 29.467 29.700 0.020 0.000 0.741 257 E HN 0.460 nan 8.360 nan 0.000 0.458 258 D N -1.002 119.457 120.400 0.099 0.000 2.117 258 D HA -0.107 4.536 4.640 0.006 0.000 0.197 258 D C 1.848 178.164 176.300 0.026 0.000 0.987 258 D CA 1.464 55.587 54.000 0.206 0.000 0.829 258 D CB -0.610 40.394 40.800 0.341 0.000 0.961 258 D HN 0.373 nan 8.370 nan 0.000 0.460 259 G N 0.751 109.479 108.800 -0.121 0.000 2.418 259 G HA2 -0.259 3.704 3.960 0.006 0.000 0.217 259 G HA3 -0.259 3.704 3.960 0.006 0.000 0.217 259 G C 1.750 176.344 174.900 -0.511 0.000 1.158 259 G CA 0.324 45.026 45.100 -0.664 0.000 0.771 259 G HN 0.226 nan 8.290 nan 0.000 0.545 260 R N 0.260 120.545 120.500 -0.359 0.000 2.092 260 R HA -0.004 4.340 4.340 0.006 0.000 0.231 260 R C 2.892 178.920 176.300 -0.454 0.000 1.119 260 R CA 1.240 57.080 56.100 -0.433 0.000 0.970 260 R CB -0.399 29.744 30.300 -0.262 0.000 0.864 260 R HN 0.400 nan 8.270 nan 0.000 0.440 261 S N 1.043 116.590 115.700 -0.255 0.000 2.356 261 S HA -0.131 4.342 4.470 0.006 0.000 0.223 261 S C 1.909 176.364 174.600 -0.241 0.000 1.032 261 S CA 1.112 59.224 58.200 -0.147 0.000 1.005 261 S CB -0.165 63.083 63.200 0.080 0.000 0.867 261 S HN 0.242 nan 8.310 nan 0.000 0.449 262 L N 1.430 122.387 121.223 -0.444 0.000 2.017 262 L HA 0.061 4.404 4.340 0.006 0.000 0.208 262 L C 2.212 178.851 176.870 -0.385 0.000 1.073 262 L CA 1.838 56.306 54.840 -0.619 0.000 0.745 262 L CB -1.003 40.486 42.059 -0.951 0.000 0.894 262 L HN 0.458 nan 8.230 nan 0.000 0.432 263 L N -0.333 120.644 121.223 -0.410 0.000 2.012 263 L HA -0.219 4.125 4.340 0.006 0.000 0.210 263 L C 2.798 179.319 176.870 -0.583 0.000 1.073 263 L CA 2.292 56.864 54.840 -0.446 0.000 0.748 263 L CB -1.061 40.581 42.059 -0.694 0.000 0.891 263 L HN 0.642 nan 8.230 nan 0.000 0.431 264 S N -1.443 113.784 115.700 -0.788 0.000 2.383 264 S HA -0.275 4.199 4.470 0.006 0.000 0.229 264 S C 1.870 176.104 174.600 -0.611 0.000 1.030 264 S CA 1.408 59.175 58.200 -0.723 0.000 1.002 264 S CB -0.719 62.132 63.200 -0.581 0.000 0.829 264 S HN 0.714 nan 8.310 nan 0.000 0.467 265 Q N 0.041 119.556 119.800 -0.476 0.000 2.297 265 Q HA 0.191 4.535 4.340 0.006 0.000 0.204 265 Q C 2.079 177.959 176.000 -0.200 0.000 0.962 265 Q CA 1.058 56.627 55.803 -0.391 0.000 0.879 265 Q CB -0.262 28.437 28.738 -0.066 0.000 0.947 265 Q HN 0.653 nan 8.270 nan 0.000 0.462 266 M N -0.304 119.179 119.600 -0.195 0.000 2.447 266 M HA 0.001 4.484 4.480 0.006 0.000 0.264 266 M C 1.029 177.266 176.300 -0.105 0.000 1.095 266 M CA 0.873 56.121 55.300 -0.087 0.000 1.125 266 M CB 0.468 33.017 32.600 -0.086 0.000 1.389 266 M HN 0.109 nan 8.290 nan 0.000 0.459 267 L N -0.579 120.506 121.223 -0.230 0.000 2.872 267 L HA 0.184 4.528 4.340 0.006 0.000 0.245 267 L C -0.022 176.862 176.870 0.024 0.000 1.211 267 L CA -0.472 54.207 54.840 -0.269 0.000 1.013 267 L CB -0.484 41.340 42.059 -0.392 0.000 1.326 267 L HN 0.146 nan 8.230 nan 0.000 0.525 268 H N -0.686 118.439 119.070 0.092 0.000 2.848 268 H HA 0.005 4.564 4.556 0.006 0.000 0.341 268 H C 0.656 176.024 175.328 0.067 0.000 1.060 268 H CA 0.483 56.574 56.048 0.070 0.000 1.444 268 H CB 0.767 30.559 29.762 0.050 0.000 1.446 268 H HN 0.122 nan 8.280 nan 0.000 0.583 269 Y N 0.548 120.936 120.300 0.146 0.000 2.114 269 Y HA -0.201 4.353 4.550 0.006 0.000 0.284 269 Y C 1.446 176.763 175.900 -0.972 0.000 1.143 269 Y CA 0.948 58.882 58.100 -0.276 0.000 1.135 269 Y CB 0.285 38.685 38.460 -0.099 0.000 0.980 269 Y HN 0.547 nan 8.280 nan 0.000 0.499 270 D N 0.405 120.439 120.400 -0.610 0.000 2.382 270 D HA -0.004 4.640 4.640 0.006 0.000 0.259 270 D C -1.968 174.135 176.300 -0.328 0.000 1.224 270 D CA -1.617 51.931 54.000 -0.754 0.000 0.894 270 D CB 1.215 41.844 40.800 -0.286 0.000 1.127 270 D HN 0.051 nan 8.370 nan 0.000 0.487 271 P HA -0.111 nan 4.420 nan 0.000 0.217 271 P C 0.449 177.761 177.300 0.019 0.000 1.148 271 P CA 1.141 64.219 63.100 -0.037 0.000 0.828 271 P CB 0.247 31.978 31.700 0.052 0.000 0.783 272 N N -1.079 117.629 118.700 0.013 0.000 2.409 272 N HA -0.050 4.694 4.740 0.006 0.000 0.179 272 N C 1.352 176.874 175.510 0.020 0.000 1.032 272 N CA 0.761 53.830 53.050 0.032 0.000 0.898 272 N CB -0.219 38.295 38.487 0.045 0.000 0.971 272 N HN 0.191 nan 8.380 nan 0.000 0.441 273 K N 0.136 120.530 120.400 -0.011 0.000 2.352 273 K HA 0.111 4.434 4.320 0.006 0.000 0.194 273 K C 0.425 177.078 176.600 0.088 0.000 1.038 273 K CA -0.185 56.082 56.287 -0.033 0.000 1.023 273 K CB 0.451 32.830 32.500 -0.202 0.000 0.840 273 K HN 0.070 nan 8.250 nan 0.000 0.519 274 R N 2.208 122.789 120.500 0.135 0.000 2.570 274 R HA 0.064 4.407 4.340 0.006 0.000 0.277 274 R C -0.016 176.383 176.300 0.166 0.000 1.039 274 R CA -0.016 56.209 56.100 0.208 0.000 1.065 274 R CB 0.225 30.631 30.300 0.177 0.000 0.964 274 R HN 0.098 nan 8.270 nan 0.000 0.428 275 I N 3.377 124.048 120.570 0.167 0.000 2.752 275 I HA -0.073 4.100 4.170 0.006 0.000 0.287 275 I C 0.289 176.481 176.117 0.125 0.000 1.188 275 I CA 0.476 61.858 61.300 0.137 0.000 1.427 275 I CB 0.750 38.824 38.000 0.123 0.000 1.365 275 I HN 0.806 nan 8.210 nan 0.000 0.585 276 S N 5.751 121.522 115.700 0.118 0.000 2.652 276 S HA 0.462 4.936 4.470 0.006 0.000 0.270 276 S C 1.010 175.685 174.600 0.124 0.000 1.243 276 S CA -0.219 58.055 58.200 0.124 0.000 0.999 276 S CB 1.681 64.944 63.200 0.105 0.000 0.973 276 S HN 0.816 nan 8.310 nan 0.000 0.544 277 A N 1.869 124.774 122.820 0.142 0.000 1.883 277 A HA -0.085 4.239 4.320 0.006 0.000 0.217 277 A C 2.208 179.812 177.584 0.033 0.000 1.186 277 A CA 1.259 53.338 52.037 0.071 0.000 0.624 277 A CB -0.785 18.232 19.000 0.028 0.000 0.822 277 A HN 0.780 nan 8.150 nan 0.000 0.444 278 K N -0.160 120.270 120.400 0.049 0.000 2.032 278 K HA -0.099 4.224 4.320 0.006 0.000 0.209 278 K C 2.248 178.886 176.600 0.064 0.000 1.048 278 K CA 1.476 57.784 56.287 0.035 0.000 0.927 278 K CB -0.821 31.706 32.500 0.044 0.000 0.712 278 K HN 0.470 nan 8.250 nan 0.000 0.441 279 A N 1.194 124.068 122.820 0.090 0.000 1.969 279 A HA -0.005 4.319 4.320 0.006 0.000 0.218 279 A C 2.360 180.046 177.584 0.171 0.000 1.169 279 A CA 1.723 53.830 52.037 0.118 0.000 0.635 279 A CB -0.441 18.627 19.000 0.114 0.000 0.810 279 A HN 0.297 nan 8.150 nan 0.000 0.445 280 A N -0.171 122.750 122.820 0.167 0.000 1.972 280 A HA -0.001 4.322 4.320 0.006 0.000 0.219 280 A C 2.047 179.839 177.584 0.346 0.000 1.169 280 A CA 1.301 53.485 52.037 0.245 0.000 0.635 280 A CB -0.541 18.563 19.000 0.174 0.000 0.810 280 A HN 0.472 nan 8.150 nan 0.000 0.446 281 L N -1.120 120.199 121.223 0.160 0.000 2.191 281 L HA -0.142 4.202 4.340 0.006 0.000 0.212 281 L C 2.608 179.660 176.870 0.303 0.000 1.103 281 L CA 0.903 55.796 54.840 0.089 0.000 0.769 281 L CB -0.263 41.737 42.059 -0.099 0.000 0.908 281 L HN 0.436 nan 8.230 nan 0.000 0.438 282 A N -2.423 120.561 122.820 0.273 0.000 2.275 282 A HA -0.017 4.307 4.320 0.006 0.000 0.212 282 A C 0.848 178.601 177.584 0.281 0.000 1.201 282 A CA -0.209 51.975 52.037 0.244 0.000 0.843 282 A CB -0.517 18.574 19.000 0.151 0.000 0.873 282 A HN 0.283 nan 8.150 nan 0.000 0.492 283 H N 0.762 120.014 119.070 0.304 0.000 2.815 283 H HA 0.098 4.657 4.556 0.006 0.000 0.350 283 H C -1.769 173.682 175.328 0.205 0.000 1.080 283 H CA -1.135 55.053 56.048 0.233 0.000 1.433 283 H CB 1.147 31.042 29.762 0.222 0.000 1.432 283 H HN -0.004 nan 8.280 nan 0.000 0.592 284 P HA -0.188 nan 4.420 nan 0.000 0.218 284 P C 1.397 178.794 177.300 0.162 0.000 1.146 284 P CA 1.150 64.259 63.100 0.015 0.000 0.820 284 P CB -0.243 31.379 31.700 -0.131 0.000 0.778 285 F N -1.223 118.837 119.950 0.184 0.000 2.250 285 F HA -0.149 4.382 4.527 0.006 0.000 0.301 285 F C 1.138 176.732 175.800 -0.344 0.000 1.077 285 F CA 1.147 59.049 58.000 -0.164 0.000 1.348 285 F CB -0.165 38.567 39.000 -0.447 0.000 1.040 285 F HN -0.182 nan 8.300 nan 0.000 0.509 286 F N 0.152 120.151 119.950 0.082 0.000 2.660 286 F HA 0.154 4.684 4.527 0.006 0.000 0.302 286 F C 1.865 177.558 175.800 -0.179 0.000 1.103 286 F CA -0.142 57.786 58.000 -0.121 0.000 1.340 286 F CB -0.776 38.256 39.000 0.052 0.000 1.048 286 F HN -0.020 nan 8.300 nan 0.000 0.551 287 Q N 0.446 120.248 119.800 0.003 0.000 2.124 287 Q HA -0.170 4.173 4.340 0.006 0.000 0.202 287 Q C 0.941 176.889 176.000 -0.087 0.000 0.977 287 Q CA 1.590 57.377 55.803 -0.027 0.000 0.850 287 Q CB -0.153 28.571 28.738 -0.022 0.000 0.901 287 Q HN 0.434 nan 8.270 nan 0.000 0.429 288 D N -0.329 119.991 120.400 -0.134 0.000 2.615 288 D HA 0.044 4.688 4.640 0.006 0.000 0.236 288 D C 0.027 176.219 176.300 -0.180 0.000 1.233 288 D CA -0.241 53.673 54.000 -0.143 0.000 0.829 288 D CB -0.113 40.607 40.800 -0.133 0.000 1.024 288 D HN -0.101 nan 8.370 nan 0.000 0.490 289 V N 1.342 121.123 119.914 -0.221 0.000 2.715 289 V HA 0.410 4.534 4.120 0.006 0.000 0.299 289 V C 0.362 176.318 176.094 -0.230 0.000 1.054 289 V CA 0.614 62.757 62.300 -0.262 0.000 1.077 289 V CB 1.008 32.561 31.823 -0.450 0.000 0.972 289 V HN 0.607 nan 8.190 nan 0.000 0.484 290 T N 3.107 117.557 114.554 -0.173 0.000 2.716 290 T HA 0.495 4.849 4.350 0.006 0.000 0.286 290 T C -0.632 174.011 174.700 -0.096 0.000 1.052 290 T CA -0.875 61.151 62.100 -0.124 0.000 1.024 290 T CB 1.634 70.444 68.868 -0.096 0.000 1.349 290 T HN 0.640 nan 8.240 nan 0.000 0.525 291 K N 2.239 122.600 120.400 -0.065 0.000 2.624 291 K HA 0.383 4.707 4.320 0.006 0.000 0.200 291 K C -2.401 174.171 176.600 -0.046 0.000 1.036 291 K CA -1.727 54.534 56.287 -0.042 0.000 1.029 291 K CB 0.577 33.069 32.500 -0.014 0.000 1.317 291 K HN 0.522 nan 8.250 nan 0.000 0.555 292 P HA 0.098 nan 4.420 nan 0.000 0.276 292 P C -0.496 176.774 177.300 -0.050 0.000 1.252 292 P CA -0.563 62.503 63.100 -0.057 0.000 0.802 292 P CB 1.147 32.805 31.700 -0.070 0.000 1.035 293 V N -1.530 118.369 119.914 -0.024 0.000 2.398 293 V HA 0.513 4.637 4.120 0.006 0.000 0.286 293 V C -1.992 174.111 176.094 0.015 0.000 1.026 293 V CA -2.031 60.265 62.300 -0.007 0.000 0.868 293 V CB 0.723 32.550 31.823 0.006 0.000 0.982 293 V HN 0.525 nan 8.190 nan 0.000 0.443 294 P HA 0.281 nan 4.420 nan 0.000 0.276 294 P C -1.092 176.285 177.300 0.128 0.000 1.244 294 P CA -0.167 62.975 63.100 0.071 0.000 0.801 294 P CB 0.818 32.485 31.700 -0.056 0.000 1.006 295 H N 1.640 120.785 119.070 0.124 0.000 2.787 295 H HA 0.391 4.950 4.556 0.006 0.000 0.275 295 H C -0.556 174.866 175.328 0.157 0.000 1.183 295 H CA -0.257 55.855 56.048 0.107 0.000 1.290 295 H CB -0.796 29.024 29.762 0.096 0.000 1.438 295 H HN 0.202 nan 8.280 nan 0.000 0.487 296 L N 5.513 126.616 121.223 -0.200 0.000 2.325 296 L HA 0.492 4.836 4.340 0.006 0.000 0.279 296 L C 0.249 176.959 176.870 -0.267 0.000 1.054 296 L CA -0.743 54.008 54.840 -0.148 0.000 0.804 296 L CB 1.312 43.308 42.059 -0.104 0.000 1.200 296 L HN 0.585 nan 8.230 nan 0.000 0.436 297 R N 4.368 124.787 120.500 -0.135 0.000 2.272 297 R HA 0.506 4.849 4.340 0.006 0.000 0.323 297 R C -0.736 175.548 176.300 -0.027 0.000 1.002 297 R CA -0.498 55.542 56.100 -0.100 0.000 0.900 297 R CB 0.989 31.264 30.300 -0.043 0.000 1.151 297 R HN 0.514 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.201 121.223 -0.037 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.841 54.840 0.001 0.000 0.813 298 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502