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 3fzx_1_A DATA FIRST_RESID 25 DATA SEQUENCE CAFFFPNQEG EQITRNCYTA DGKLTNILVY RVDQAYEYPS GXEVVANYTF DATA SEQUENCE ADAAGKTLNS GQXVARCSDG NFSXSXGDVA TFPTALNXXN ADVYXXGDLX DATA SEQUENCE NYPDAFSNPX NPGDDDEFDD GTLRLYQKGN KNNRAEISVF DREFVTTETV DATA SEQUENCE NTPAGAFYCT KVKYEXNIWT PKETIKGYGY EWYAPNIGIV RSEQYNNKKE DATA SEQUENCE LQSYSVLERI KK 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 25 C HA 0.000 nan 4.460 nan 0.000 0.325 25 C C 0.000 175.026 174.990 0.060 0.000 1.270 25 C CA 0.000 59.080 59.018 0.104 0.000 1.963 25 C CB 0.000 27.811 27.740 0.118 0.000 2.134 26 A N 1.590 124.399 122.820 -0.019 0.000 2.407 26 A HA 0.762 5.083 4.320 0.001 0.000 0.248 26 A C -0.607 176.663 177.584 -0.524 0.000 1.082 26 A CA 0.038 51.906 52.037 -0.282 0.000 0.785 26 A CB 0.289 19.047 19.000 -0.403 0.000 1.020 26 A HN 1.775 nan 8.150 nan 0.000 0.489 27 F N 2.418 121.977 119.950 -0.652 0.000 2.347 27 F HA 0.549 5.077 4.527 0.001 0.000 0.366 27 F C -0.877 174.400 175.800 -0.872 0.000 1.107 27 F CA -0.864 56.798 58.000 -0.563 0.000 1.058 27 F CB 0.865 39.807 39.000 -0.096 0.000 1.236 27 F HN 0.465 nan 8.300 nan 0.000 0.456 28 F N 7.539 126.647 119.950 -1.404 0.000 2.669 28 F HA 0.340 4.867 4.527 0.001 0.000 0.353 28 F C -0.666 174.864 175.800 -0.450 0.000 1.192 28 F CA -0.511 56.981 58.000 -0.845 0.000 1.317 28 F CB -0.541 37.928 39.000 -0.885 0.000 1.652 28 F HN 0.266 nan 8.300 nan 0.000 0.608 29 F N 1.270 121.119 119.950 -0.168 0.000 2.765 29 F HA 0.355 4.883 4.527 0.001 0.000 0.313 29 F C -2.743 173.164 175.800 0.179 0.000 1.136 29 F CA -2.255 55.760 58.000 0.025 0.000 0.952 29 F CB 1.477 40.544 39.000 0.112 0.000 1.268 29 F HN -0.192 nan 8.300 nan 0.000 0.441 30 P HA 0.183 nan 4.420 nan 0.000 0.269 30 P C -1.031 176.334 177.300 0.108 0.000 1.209 30 P CA 0.257 63.253 63.100 -0.173 0.000 0.776 30 P CB 0.594 32.085 31.700 -0.349 0.000 0.876 31 N N -0.694 118.035 118.700 0.047 0.000 2.116 31 N HA 0.032 4.772 4.740 0.001 0.000 0.230 31 N C -0.240 175.237 175.510 -0.056 0.000 1.326 31 N CA -0.343 52.703 53.050 -0.006 0.000 0.867 31 N CB 0.181 38.529 38.487 -0.232 0.000 1.174 31 N HN 0.279 nan 8.380 nan 0.000 0.506 32 Q N 1.073 120.849 119.800 -0.040 0.000 2.274 32 Q HA 0.202 4.543 4.340 0.001 0.000 0.256 32 Q C -0.659 175.323 176.000 -0.030 0.000 0.927 32 Q CA -0.451 55.325 55.803 -0.045 0.000 0.939 32 Q CB 1.583 30.298 28.738 -0.039 0.000 1.201 32 Q HN 0.305 nan 8.270 nan 0.000 0.426 33 E N 0.610 120.785 120.200 -0.042 0.000 2.529 33 E HA -0.023 4.328 4.350 0.001 0.000 0.259 33 E C 0.792 177.382 176.600 -0.018 0.000 0.966 33 E CA 0.947 57.327 56.400 -0.033 0.000 0.937 33 E CB 0.265 29.932 29.700 -0.055 0.000 0.923 33 E HN 0.967 nan 8.360 nan 0.000 0.468 34 G N 3.114 111.913 108.800 -0.002 0.000 2.253 34 G HA2 -0.367 3.593 3.960 0.001 0.000 0.251 34 G HA3 -0.367 3.593 3.960 0.001 0.000 0.251 34 G C 0.314 175.216 174.900 0.003 0.000 0.998 34 G CA 0.408 45.509 45.100 0.002 0.000 0.621 34 G HN 0.619 nan 8.290 nan 0.000 0.524 35 E N 0.720 120.918 120.200 -0.004 0.000 2.415 35 E HA 0.441 4.792 4.350 0.001 0.000 0.262 35 E C 0.059 176.654 176.600 -0.008 0.000 1.038 35 E CA 0.142 56.533 56.400 -0.015 0.000 0.921 35 E CB 0.250 29.929 29.700 -0.035 0.000 0.950 35 E HN 0.422 nan 8.360 nan 0.000 0.438 36 Q N 3.944 123.737 119.800 -0.011 0.000 2.292 36 Q HA 0.347 4.688 4.340 0.001 0.000 0.270 36 Q C -1.412 174.583 176.000 -0.009 0.000 1.024 36 Q CA -0.826 54.979 55.803 0.003 0.000 0.768 36 Q CB 1.154 29.897 28.738 0.008 0.000 1.250 36 Q HN 0.479 nan 8.270 nan 0.000 0.447 37 I N 2.701 123.273 120.570 0.004 0.000 2.433 37 I HA 0.426 4.597 4.170 0.001 0.000 0.292 37 I C -0.285 175.844 176.117 0.020 0.000 1.001 37 I CA -0.385 60.914 61.300 -0.001 0.000 1.119 37 I CB 1.881 39.863 38.000 -0.029 0.000 1.289 37 I HN 0.562 nan 8.210 nan 0.000 0.438 38 T N 6.507 121.062 114.554 0.002 0.000 2.807 38 T HA 0.547 4.898 4.350 0.001 0.000 0.279 38 T C -0.127 174.571 174.700 -0.003 0.000 0.993 38 T CA -0.672 61.414 62.100 -0.023 0.000 0.970 38 T CB 1.967 70.823 68.868 -0.020 0.000 0.950 38 T HN 0.454 nan 8.240 nan 0.000 0.441 39 R N 2.376 122.858 120.500 -0.030 0.000 2.561 39 R HA 0.485 4.826 4.340 0.001 0.000 0.297 39 R C -1.014 175.256 176.300 -0.051 0.000 0.969 39 R CA -0.725 55.378 56.100 0.005 0.000 0.879 39 R CB 0.801 31.129 30.300 0.047 0.000 1.178 39 R HN 0.463 nan 8.270 nan 0.000 0.445 40 N N 1.766 120.437 118.700 -0.048 0.000 2.487 40 N HA 0.348 5.089 4.740 0.001 0.000 0.292 40 N C -1.159 174.114 175.510 -0.396 0.000 1.108 40 N CA -0.291 52.612 53.050 -0.246 0.000 0.956 40 N CB 1.539 39.862 38.487 -0.272 0.000 1.176 40 N HN 0.474 nan 8.380 nan 0.000 0.484 41 C N 2.056 121.023 119.300 -0.556 0.000 2.382 41 C HA 0.585 5.045 4.460 0.001 0.000 0.327 41 C C -0.733 173.807 174.990 -0.750 0.000 1.250 41 C CA -0.746 57.995 59.018 -0.461 0.000 1.707 41 C CB -0.835 26.796 27.740 -0.182 0.000 2.272 41 C HN 0.590 nan 8.230 nan 0.000 0.506 42 Y N 0.260 120.335 120.300 -0.374 0.000 2.536 42 Y HA 0.554 5.105 4.550 0.002 0.000 0.347 42 Y C 0.921 176.599 175.900 -0.369 0.000 1.000 42 Y CA -0.725 57.091 58.100 -0.475 0.000 1.051 42 Y CB 1.264 39.158 38.460 -0.943 0.000 1.259 42 Y HN 0.718 nan 8.280 nan 0.000 0.468 43 T N -1.657 112.875 114.554 -0.036 0.000 2.813 43 T HA 0.358 4.709 4.350 0.001 0.000 0.297 43 T C 1.326 176.077 174.700 0.084 0.000 1.036 43 T CA -0.094 62.009 62.100 0.005 0.000 1.044 43 T CB 1.178 70.058 68.868 0.020 0.000 0.993 43 T HN 0.850 nan 8.240 nan 0.000 0.535 44 A N 0.619 123.496 122.820 0.095 0.000 2.076 44 A HA -0.055 4.266 4.320 0.001 0.000 0.220 44 A C 1.754 179.426 177.584 0.146 0.000 1.160 44 A CA 1.449 53.571 52.037 0.141 0.000 0.653 44 A CB -0.727 18.299 19.000 0.043 0.000 0.801 44 A HN 0.870 nan 8.150 nan 0.000 0.455 45 D N -1.398 119.065 120.400 0.106 0.000 2.325 45 D HA 0.299 4.939 4.640 0.001 0.000 0.225 45 D C 1.322 177.682 176.300 0.100 0.000 1.096 45 D CA 0.965 55.016 54.000 0.084 0.000 0.844 45 D CB 0.054 40.884 40.800 0.050 0.000 0.925 45 D HN 0.559 nan 8.370 nan 0.000 0.513 46 G N 1.561 110.457 108.800 0.159 0.000 2.159 46 G HA2 -0.315 3.646 3.960 0.001 0.000 0.256 46 G HA3 -0.315 3.646 3.960 0.001 0.000 0.256 46 G C 0.474 175.464 174.900 0.150 0.000 0.977 46 G CA 0.161 45.339 45.100 0.130 0.000 0.652 46 G HN 0.384 nan 8.290 nan 0.000 0.531 47 K N 0.335 120.821 120.400 0.143 0.000 2.276 47 K HA 0.550 4.870 4.320 0.001 0.000 0.283 47 K C 0.494 177.188 176.600 0.157 0.000 1.044 47 K CA -0.938 55.429 56.287 0.133 0.000 0.944 47 K CB 0.455 32.992 32.500 0.061 0.000 1.012 47 K HN 0.182 nan 8.250 nan 0.000 0.472 48 L N 5.369 126.667 121.223 0.125 0.000 2.418 48 L HA 0.061 4.402 4.340 0.001 0.000 0.274 48 L C 0.969 177.766 176.870 -0.122 0.000 1.135 48 L CA 0.913 55.685 54.840 -0.113 0.000 0.870 48 L CB 0.802 42.809 42.059 -0.086 0.000 1.154 48 L HN 0.944 nan 8.230 nan 0.000 0.462 49 T N 0.775 115.217 114.554 -0.186 0.000 3.046 49 T HA 0.352 4.703 4.350 0.001 0.000 0.242 49 T C 0.519 175.154 174.700 -0.108 0.000 1.018 49 T CA 0.097 62.128 62.100 -0.114 0.000 1.131 49 T CB -0.034 68.780 68.868 -0.090 0.000 0.904 49 T HN 0.571 nan 8.240 nan 0.000 0.459 50 N N -0.524 118.084 118.700 -0.153 0.000 2.494 50 N HA 0.668 5.409 4.740 0.001 0.000 0.270 50 N C -1.963 173.470 175.510 -0.128 0.000 1.285 50 N CA -0.754 52.243 53.050 -0.089 0.000 0.812 50 N CB 2.307 40.791 38.487 -0.005 0.000 1.557 50 N HN 0.186 nan 8.380 nan 0.000 0.487 51 I N 1.261 121.783 120.570 -0.080 0.000 2.466 51 I HA 0.394 4.565 4.170 0.001 0.000 0.289 51 I C -1.380 174.657 176.117 -0.134 0.000 1.026 51 I CA -0.840 60.395 61.300 -0.109 0.000 1.078 51 I CB 1.724 39.670 38.000 -0.091 0.000 1.249 51 I HN 0.263 nan 8.210 nan 0.000 0.429 52 L N 8.393 129.487 121.223 -0.214 0.000 2.322 52 L HA 0.689 5.030 4.340 0.001 0.000 0.281 52 L C -0.948 175.685 176.870 -0.395 0.000 1.014 52 L CA -0.381 54.192 54.840 -0.446 0.000 0.815 52 L CB 1.691 43.399 42.059 -0.584 0.000 1.247 52 L HN 0.333 nan 8.230 nan 0.000 0.421 53 V N 5.668 125.324 119.914 -0.430 0.000 2.483 53 V HA 0.442 4.563 4.120 0.001 0.000 0.297 53 V C -1.057 174.872 176.094 -0.274 0.000 1.027 53 V CA -0.577 61.569 62.300 -0.256 0.000 0.855 53 V CB 1.325 33.069 31.823 -0.132 0.000 0.995 53 V HN 0.570 nan 8.190 nan 0.000 0.424 54 Y N 3.352 123.637 120.300 -0.026 0.000 2.360 54 Y HA 0.708 5.259 4.550 0.001 0.000 0.337 54 Y C 0.349 176.261 175.900 0.021 0.000 1.039 54 Y CA -0.740 57.388 58.100 0.047 0.000 1.109 54 Y CB 1.748 40.248 38.460 0.066 0.000 1.201 54 Y HN 0.522 nan 8.280 nan 0.000 0.458 55 R N 2.161 122.804 120.500 0.238 0.000 2.532 55 R HA 0.597 4.938 4.340 0.001 0.000 0.297 55 R C -1.855 174.543 176.300 0.163 0.000 0.984 55 R CA -0.732 55.450 56.100 0.137 0.000 0.884 55 R CB 1.282 31.630 30.300 0.080 0.000 1.182 55 R HN 0.581 nan 8.270 nan 0.000 0.442 56 V N 4.964 124.952 119.914 0.123 0.000 2.450 56 V HA -0.049 4.071 4.120 0.001 0.000 0.281 56 V C 0.795 176.943 176.094 0.089 0.000 1.019 56 V CA 0.647 63.029 62.300 0.137 0.000 1.062 56 V CB 1.014 32.891 31.823 0.089 0.000 0.979 56 V HN 0.870 nan 8.190 nan 0.000 0.477 57 D N 3.111 123.573 120.400 0.103 0.000 2.197 57 D HA 0.030 4.671 4.640 0.001 0.000 0.212 57 D C 0.641 176.949 176.300 0.014 0.000 0.963 57 D CA 1.030 55.069 54.000 0.065 0.000 0.864 57 D CB 0.471 41.325 40.800 0.090 0.000 1.009 57 D HN 0.525 nan 8.370 nan 0.000 0.479 58 Q N -0.491 119.310 119.800 0.001 0.000 2.340 58 Q HA 0.639 4.980 4.340 0.001 0.000 0.276 58 Q C -1.560 174.303 176.000 -0.227 0.000 1.048 58 Q CA -0.750 54.940 55.803 -0.189 0.000 0.832 58 Q CB 2.236 30.805 28.738 -0.282 0.000 1.373 58 Q HN 0.132 nan 8.270 nan 0.000 0.409 59 A N 2.412 125.017 122.820 -0.359 0.000 2.318 59 A HA 0.802 5.123 4.320 0.001 0.000 0.317 59 A C -1.589 175.756 177.584 -0.399 0.000 1.159 59 A CA -0.373 51.523 52.037 -0.235 0.000 0.799 59 A CB 0.634 19.541 19.000 -0.155 0.000 1.194 59 A HN 0.557 nan 8.150 nan 0.000 0.479 60 Y N 0.656 120.973 120.300 0.027 0.000 2.429 60 Y HA 0.502 5.053 4.550 0.001 0.000 0.342 60 Y C 0.295 176.172 175.900 -0.039 0.000 1.004 60 Y CA -0.527 57.559 58.100 -0.024 0.000 1.075 60 Y CB 1.973 40.459 38.460 0.042 0.000 1.214 60 Y HN 0.702 nan 8.280 nan 0.000 0.455 61 E N 2.142 122.325 120.200 -0.027 0.000 2.175 61 E HA 0.417 4.768 4.350 0.001 0.000 0.278 61 E C -1.600 174.868 176.600 -0.220 0.000 0.969 61 E CA -0.567 55.808 56.400 -0.042 0.000 0.796 61 E CB 1.261 30.929 29.700 -0.053 0.000 1.104 61 E HN 0.481 nan 8.360 nan 0.000 0.395 62 Y N 1.678 122.015 120.300 0.061 0.000 2.536 62 Y HA 0.243 4.794 4.550 0.001 0.000 0.347 62 Y C -1.583 174.341 175.900 0.039 0.000 1.000 62 Y CA -2.122 56.007 58.100 0.048 0.000 1.051 62 Y CB 1.279 39.767 38.460 0.047 0.000 1.259 62 Y HN 0.476 nan 8.280 nan 0.000 0.468 63 P HA -0.199 nan 4.420 nan 0.000 0.216 63 P C 1.126 178.495 177.300 0.115 0.000 1.153 63 P CA 2.145 65.312 63.100 0.112 0.000 0.858 63 P CB 0.052 31.807 31.700 0.091 0.000 0.789 64 S N -1.891 113.888 115.700 0.132 0.000 2.660 64 S HA 0.384 4.855 4.470 0.001 0.000 0.223 64 S C 0.956 175.628 174.600 0.120 0.000 0.963 64 S CA 0.249 58.509 58.200 0.100 0.000 0.932 64 S CB -1.042 62.197 63.200 0.066 0.000 0.775 64 S HN 0.435 nan 8.310 nan 0.000 0.531 68 V N 4.403 124.535 119.914 0.364 0.000 2.444 68 V HA 0.531 4.652 4.120 0.001 0.000 0.294 68 V C -0.504 175.741 176.094 0.251 0.000 1.022 68 V CA -0.792 61.697 62.300 0.314 0.000 0.850 68 V CB 1.809 33.896 31.823 0.440 0.000 0.992 68 V HN 0.588 nan 8.190 nan 0.000 0.426 69 V N 4.643 124.710 119.914 0.254 0.000 2.370 69 V HA 0.819 4.939 4.120 0.001 0.000 0.279 69 V C 0.385 176.605 176.094 0.211 0.000 1.029 69 V CA -0.233 62.194 62.300 0.213 0.000 0.870 69 V CB 1.443 33.418 31.823 0.253 0.000 0.984 69 V HN 0.986 nan 8.190 nan 0.000 0.451 70 A N 4.427 127.382 122.820 0.225 0.000 2.374 70 A HA 0.714 5.035 4.320 0.001 0.000 0.317 70 A C -0.413 177.333 177.584 0.270 0.000 1.094 70 A CA -0.864 51.348 52.037 0.292 0.000 0.765 70 A CB 0.963 20.252 19.000 0.482 0.000 1.268 70 A HN 0.843 nan 8.150 nan 0.000 0.438 71 N N 0.571 119.400 118.700 0.215 0.000 2.499 71 N HA 0.522 5.263 4.740 0.001 0.000 0.281 71 N C -1.073 174.558 175.510 0.202 0.000 1.098 71 N CA -0.136 52.986 53.050 0.119 0.000 0.979 71 N CB 0.924 39.434 38.487 0.038 0.000 1.121 71 N HN 0.675 nan 8.380 nan 0.000 0.466 72 Y N -1.095 119.272 120.300 0.112 0.000 2.468 72 Y HA 0.723 5.274 4.550 0.002 0.000 0.342 72 Y C -0.697 175.132 175.900 -0.117 0.000 1.021 72 Y CA -0.972 57.089 58.100 -0.065 0.000 1.079 72 Y CB 1.209 39.590 38.460 -0.132 0.000 1.226 72 Y HN 0.192 nan 8.280 nan 0.000 0.460 73 T N 4.121 118.631 114.554 -0.072 0.000 2.881 73 T HA 0.499 4.849 4.350 0.001 0.000 0.290 73 T C -1.547 173.050 174.700 -0.171 0.000 1.000 73 T CA -0.497 61.572 62.100 -0.051 0.000 0.978 73 T CB 0.533 69.363 68.868 -0.063 0.000 0.997 73 T HN 0.492 nan 8.240 nan 0.000 0.443 74 F N 2.272 122.240 119.950 0.031 0.000 2.426 74 F HA 0.724 5.252 4.527 0.001 0.000 0.348 74 F C 0.513 176.292 175.800 -0.036 0.000 1.124 74 F CA -0.523 57.462 58.000 -0.024 0.000 1.008 74 F CB 1.355 40.346 39.000 -0.015 0.000 1.139 74 F HN 0.697 nan 8.300 nan 0.000 0.452 75 A N 2.313 125.195 122.820 0.104 0.000 2.435 75 A HA 0.710 5.031 4.320 0.001 0.000 0.296 75 A C -1.051 176.550 177.584 0.028 0.000 1.147 75 A CA -0.799 51.266 52.037 0.047 0.000 0.775 75 A CB 1.020 20.022 19.000 0.002 0.000 1.340 75 A HN 0.649 nan 8.150 nan 0.000 0.427 76 D N -0.163 120.239 120.400 0.005 0.000 2.478 76 D HA 0.480 5.121 4.640 0.001 0.000 0.269 76 D C 1.117 177.399 176.300 -0.030 0.000 1.232 76 D CA 0.144 54.135 54.000 -0.015 0.000 1.059 76 D CB 0.525 41.315 40.800 -0.016 0.000 1.104 76 D HN 0.522 nan 8.370 nan 0.000 0.566 77 A N -0.426 122.370 122.820 -0.040 0.000 2.019 77 A HA 0.098 4.419 4.320 0.001 0.000 0.219 77 A C 1.980 179.546 177.584 -0.029 0.000 1.164 77 A CA 1.780 53.789 52.037 -0.046 0.000 0.644 77 A CB -1.107 17.867 19.000 -0.044 0.000 0.805 77 A HN 0.683 nan 8.150 nan 0.000 0.449 78 A N -1.771 121.037 122.820 -0.021 0.000 2.302 78 A HA 0.434 4.755 4.320 0.001 0.000 0.219 78 A C 1.751 179.327 177.584 -0.014 0.000 1.243 78 A CA 1.050 53.079 52.037 -0.014 0.000 0.856 78 A CB -1.025 17.968 19.000 -0.011 0.000 0.893 78 A HN 1.796 nan 8.150 nan 0.000 0.491 79 G N -0.274 108.515 108.800 -0.017 0.000 2.184 79 G HA2 -0.331 3.630 3.960 0.001 0.000 0.264 79 G HA3 -0.331 3.630 3.960 0.001 0.000 0.264 79 G C 0.375 175.269 174.900 -0.010 0.000 0.975 79 G CA 0.630 45.721 45.100 -0.015 0.000 0.642 79 G HN 0.731 nan 8.290 nan 0.000 0.536 80 K N 1.722 122.117 120.400 -0.008 0.000 2.412 80 K HA 0.351 4.672 4.320 0.001 0.000 0.284 80 K C 0.388 176.989 176.600 0.002 0.000 1.046 80 K CA 0.192 56.477 56.287 -0.005 0.000 0.999 80 K CB 0.074 32.570 32.500 -0.006 0.000 0.941 80 K HN 0.111 nan 8.250 nan 0.000 0.474 81 T N 5.486 120.042 114.554 0.003 0.000 2.902 81 T HA 0.049 4.400 4.350 0.001 0.000 0.301 81 T C 1.333 176.044 174.700 0.018 0.000 1.012 81 T CA -0.016 62.093 62.100 0.015 0.000 1.151 81 T CB 0.424 69.295 68.868 0.006 0.000 0.946 81 T HN 0.542 nan 8.240 nan 0.000 0.542 82 L N 2.494 123.744 121.223 0.044 0.000 2.388 82 L HA 0.363 4.704 4.340 0.001 0.000 0.209 82 L C 1.225 178.105 176.870 0.018 0.000 1.061 82 L CA 0.262 55.115 54.840 0.022 0.000 0.834 82 L CB 0.146 42.216 42.059 0.019 0.000 1.029 82 L HN 0.590 nan 8.230 nan 0.000 0.473 83 N N -0.306 118.448 118.700 0.090 0.000 2.555 83 N HA 0.215 4.956 4.740 0.001 0.000 0.265 83 N C -1.674 173.944 175.510 0.179 0.000 1.135 83 N CA 0.051 53.161 53.050 0.099 0.000 0.925 83 N CB 2.246 40.795 38.487 0.104 0.000 1.662 83 N HN -0.004 nan 8.380 nan 0.000 0.489 84 S N 0.648 116.360 115.700 0.021 0.000 2.556 84 S HA 0.948 5.419 4.470 0.001 0.000 0.271 84 S C -0.179 174.144 174.600 -0.462 0.000 1.135 84 S CA -0.523 57.552 58.200 -0.209 0.000 0.858 84 S CB 2.200 65.301 63.200 -0.164 0.000 1.114 84 S HN 0.841 nan 8.310 nan 0.000 0.468 85 G N 0.344 108.462 108.800 -1.137 0.000 2.570 85 G HA2 0.595 4.556 3.960 0.001 0.000 0.310 85 G HA3 0.595 4.556 3.960 0.001 0.000 0.310 85 G C -2.039 172.449 174.900 -0.685 0.000 1.266 85 G CA -0.705 43.922 45.100 -0.787 0.000 0.825 85 G HN 0.715 nan 8.290 nan 0.000 0.483 89 A N 6.423 129.055 122.820 -0.313 0.000 2.365 89 A HA 1.090 5.411 4.320 0.001 0.000 0.318 89 A C -0.507 176.979 177.584 -0.162 0.000 1.091 89 A CA -0.347 51.419 52.037 -0.451 0.000 0.763 89 A CB 1.674 20.394 19.000 -0.467 0.000 1.248 89 A HN 1.517 nan 8.150 nan 0.000 0.442 90 R N -0.128 120.064 120.500 -0.513 0.000 2.663 90 R HA 0.686 5.026 4.340 0.001 0.000 0.267 90 R C -1.805 174.384 176.300 -0.184 0.000 1.038 90 R CA -0.509 55.526 56.100 -0.107 0.000 0.886 90 R CB 0.923 31.171 30.300 -0.086 0.000 1.249 90 R HN 0.601 nan 8.270 nan 0.000 0.463 91 C N 1.489 120.942 119.300 0.256 0.000 2.319 91 C HA 0.744 5.205 4.460 0.001 0.000 0.323 91 C C -0.538 174.536 174.990 0.140 0.000 1.277 91 C CA -0.029 59.142 59.018 0.255 0.000 1.517 91 C CB 1.237 29.258 27.740 0.469 0.000 2.206 91 C HN 0.717 nan 8.230 nan 0.000 0.486 92 S N 4.701 120.444 115.700 0.071 0.000 2.647 92 S HA 0.529 5.000 4.470 0.001 0.000 0.300 92 S C -0.232 174.397 174.600 0.049 0.000 1.129 92 S CA -0.254 57.968 58.200 0.038 0.000 1.029 92 S CB 0.463 63.650 63.200 -0.021 0.000 1.007 92 S HN 0.974 nan 8.310 nan 0.000 0.484 93 D N 3.236 123.670 120.400 0.056 0.000 3.685 93 D HA -0.197 4.444 4.640 0.001 0.000 0.152 93 D C 1.179 177.525 176.300 0.078 0.000 0.966 93 D CA 1.965 55.999 54.000 0.056 0.000 1.085 93 D CB -1.318 39.504 40.800 0.036 0.000 0.521 93 D HN 0.768 nan 8.370 nan 0.000 0.543 94 G N 0.071 108.915 108.800 0.072 0.000 2.985 94 G HA2 0.018 3.979 3.960 0.001 0.000 0.209 94 G HA3 0.018 3.979 3.960 0.001 0.000 0.209 94 G C 0.214 175.189 174.900 0.126 0.000 1.165 94 G CA 0.209 45.365 45.100 0.094 0.000 0.776 94 G HN 0.292 nan 8.290 nan 0.000 0.541 95 N N 0.295 119.064 118.700 0.114 0.000 2.408 95 N HA 0.325 5.065 4.740 0.001 0.000 0.280 95 N C -1.608 173.996 175.510 0.156 0.000 1.002 95 N CA -0.659 52.468 53.050 0.128 0.000 0.907 95 N CB 1.990 40.512 38.487 0.058 0.000 1.161 95 N HN 0.063 nan 8.380 nan 0.000 0.488 96 F N 2.065 122.069 119.950 0.090 0.000 2.404 96 F HA 0.484 5.012 4.527 0.001 0.000 0.345 96 F C 0.466 176.297 175.800 0.051 0.000 1.110 96 F CA -0.232 57.798 58.000 0.050 0.000 1.130 96 F CB 0.670 39.735 39.000 0.109 0.000 1.129 96 F HN 0.513 nan 8.300 nan 0.000 0.500 102 D N 1.558 122.023 120.400 0.108 0.000 2.182 102 D HA -0.128 4.513 4.640 0.001 0.000 0.201 102 D C 2.833 179.119 176.300 -0.022 0.000 0.986 102 D CA 1.943 56.018 54.000 0.124 0.000 0.847 102 D CB -0.085 40.809 40.800 0.158 0.000 0.942 102 D HN 0.523 nan 8.370 nan 0.000 0.467 103 V N -0.641 119.134 119.914 -0.232 0.000 2.970 103 V HA 0.077 4.198 4.120 0.001 0.000 0.260 103 V C 2.141 177.783 176.094 -0.753 0.000 1.100 103 V CA 1.383 63.229 62.300 -0.757 0.000 1.122 103 V CB -0.668 30.689 31.823 -0.776 0.000 0.721 103 V HN 0.079 nan 8.190 nan 0.000 0.483 104 A N 1.521 124.151 122.820 -0.316 0.000 2.172 104 A HA -0.086 4.234 4.320 0.001 0.000 0.216 104 A C 2.305 179.804 177.584 -0.141 0.000 1.154 104 A CA 1.801 53.674 52.037 -0.274 0.000 0.701 104 A CB -1.142 17.653 19.000 -0.343 0.000 0.789 104 A HN 0.876 nan 8.150 nan 0.000 0.465 105 T N -2.902 111.689 114.554 0.061 0.000 3.160 105 T HA 0.160 4.511 4.350 0.001 0.000 0.257 105 T C 0.235 175.117 174.700 0.302 0.000 1.147 105 T CA -0.299 61.927 62.100 0.210 0.000 1.064 105 T CB -0.751 68.272 68.868 0.257 0.000 0.949 105 T HN 0.081 nan 8.240 nan 0.000 0.526 106 F N 2.380 122.345 119.950 0.024 0.000 2.518 106 F HA 0.326 4.854 4.527 0.002 0.000 0.359 106 F C -1.218 174.566 175.800 -0.028 0.000 1.118 106 F CA -2.962 55.045 58.000 0.012 0.000 1.287 106 F CB 0.442 39.455 39.000 0.022 0.000 1.132 106 F HN -0.014 nan 8.300 nan 0.000 0.587 107 P HA -0.134 nan 4.420 nan 0.000 0.216 107 P C 1.572 178.885 177.300 0.021 0.000 1.150 107 P CA 1.966 65.092 63.100 0.042 0.000 0.837 107 P CB 0.035 31.738 31.700 0.005 0.000 0.786 108 T N -0.721 113.860 114.554 0.045 0.000 2.720 108 T HA -0.177 4.174 4.350 0.001 0.000 0.268 108 T C 1.850 176.540 174.700 -0.016 0.000 1.037 108 T CA 1.746 63.855 62.100 0.014 0.000 1.144 108 T CB -0.874 68.016 68.868 0.037 0.000 0.864 108 T HN 0.080 nan 8.240 nan 0.000 0.444 109 A N 1.185 124.000 122.820 -0.008 0.000 1.855 109 A HA 0.073 4.394 4.320 0.001 0.000 0.215 109 A C 2.320 179.802 177.584 -0.170 0.000 1.191 109 A CA 1.068 53.042 52.037 -0.105 0.000 0.613 109 A CB -0.875 18.038 19.000 -0.145 0.000 0.829 109 A HN 0.449 nan 8.150 nan 0.000 0.442 110 L N -0.029 121.108 121.223 -0.143 0.000 2.042 110 L HA -0.183 4.158 4.340 0.001 0.000 0.210 110 L C 0.930 177.730 176.870 -0.117 0.000 1.076 110 L CA 0.688 55.433 54.840 -0.159 0.000 0.749 110 L CB -0.828 41.189 42.059 -0.070 0.000 0.893 110 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -0.872 121.897 122.820 -0.086 0.000 2.024 115 A HA -0.125 4.196 4.320 0.001 0.000 0.220 115 A C 0.726 178.201 177.584 -0.182 0.000 1.164 115 A CA 1.982 53.954 52.037 -0.108 0.000 0.643 115 A CB -0.796 18.173 19.000 -0.052 0.000 0.806 115 A HN 0.639 nan 8.150 nan 0.000 0.451 116 D N -0.939 119.380 120.400 -0.136 0.000 2.328 116 D HA 0.197 4.838 4.640 0.001 0.000 0.221 116 D C -0.040 176.133 176.300 -0.212 0.000 1.072 116 D CA 0.111 54.049 54.000 -0.105 0.000 0.850 116 D CB 0.217 41.039 40.800 0.037 0.000 0.922 116 D HN 0.151 nan 8.370 nan 0.000 0.516 117 V N 1.369 121.086 119.914 -0.328 0.000 2.498 117 V HA 0.189 4.310 4.120 0.001 0.000 0.279 117 V C -0.279 175.470 176.094 -0.575 0.000 1.048 117 V CA -0.286 61.844 62.300 -0.284 0.000 0.967 117 V CB 0.597 32.303 31.823 -0.195 0.000 0.988 117 V HN 0.005 nan 8.190 nan 0.000 0.473 122 D N -0.122 120.271 120.400 -0.013 0.000 2.368 122 D HA 0.279 4.920 4.640 0.001 0.000 0.240 122 D C 0.759 177.035 176.300 -0.040 0.000 1.169 122 D CA 0.218 54.203 54.000 -0.024 0.000 0.906 122 D CB 1.413 42.199 40.800 -0.024 0.000 1.187 122 D HN 0.180 nan 8.370 nan 0.000 0.435 126 Y N 0.274 120.604 120.300 0.050 0.000 2.402 126 Y HA 0.450 5.000 4.550 0.001 0.000 0.325 126 Y C -2.171 173.732 175.900 0.005 0.000 1.009 126 Y CA -1.307 56.727 58.100 -0.110 0.000 1.278 126 Y CB 1.868 40.094 38.460 -0.390 0.000 1.105 126 Y HN 0.334 nan 8.280 nan 0.000 0.476 127 P HA -0.007 nan 4.420 nan 0.000 0.270 127 P C -0.290 177.134 177.300 0.206 0.000 1.223 127 P CA -0.136 62.962 63.100 -0.005 0.000 0.785 127 P CB 0.931 32.419 31.700 -0.353 0.000 0.923 128 D N 1.089 121.660 120.400 0.285 0.000 2.500 128 D HA 0.286 4.926 4.640 0.001 0.000 0.219 128 D C 1.134 177.523 176.300 0.147 0.000 1.137 128 D CA -0.458 53.804 54.000 0.438 0.000 0.946 128 D CB 0.094 41.168 40.800 0.456 0.000 1.022 128 D HN 0.237 nan 8.370 nan 0.000 0.518 129 A N 3.105 125.874 122.820 -0.086 0.000 1.933 129 A HA -0.162 4.159 4.320 0.001 0.000 0.218 129 A C 1.634 179.136 177.584 -0.137 0.000 1.175 129 A CA 0.966 52.842 52.037 -0.267 0.000 0.628 129 A CB -0.687 18.063 19.000 -0.417 0.000 0.814 129 A HN 0.562 nan 8.150 nan 0.000 0.444 130 F N 0.780 120.846 119.950 0.194 0.000 2.269 130 F HA -0.122 4.406 4.527 0.001 0.000 0.301 130 F C 2.808 178.694 175.800 0.144 0.000 1.082 130 F CA 1.430 59.553 58.000 0.205 0.000 1.360 130 F CB -0.355 38.803 39.000 0.263 0.000 1.041 130 F HN 0.372 nan 8.300 nan 0.000 0.512 131 S N -0.929 114.945 115.700 0.289 0.000 2.506 131 S HA 0.103 4.574 4.470 0.001 0.000 0.230 131 S C 0.610 175.270 174.600 0.100 0.000 1.066 131 S CA -0.170 58.137 58.200 0.179 0.000 0.940 131 S CB -0.256 63.046 63.200 0.170 0.000 0.818 131 S HN 0.126 nan 8.310 nan 0.000 0.518 132 N N 4.007 122.747 118.700 0.067 0.000 2.699 132 N HA 0.478 5.218 4.740 0.001 0.000 0.232 132 N C -2.644 172.820 175.510 -0.076 0.000 1.027 132 N CA -1.601 51.449 53.050 0.000 0.000 0.920 132 N CB 1.081 39.566 38.487 -0.005 0.000 1.148 132 N HN 0.465 nan 8.380 nan 0.000 0.509 136 P HA 0.110 nan 4.420 nan 0.000 0.260 136 P C 0.920 178.326 177.300 0.177 0.000 1.172 136 P CA 1.241 64.519 63.100 0.297 0.000 0.760 136 P CB 0.138 31.913 31.700 0.124 0.000 0.773 137 G N 2.346 111.241 108.800 0.159 0.000 2.213 137 G HA2 -0.190 3.771 3.960 0.001 0.000 0.236 137 G HA3 -0.190 3.771 3.960 0.001 0.000 0.236 137 G C -0.124 174.850 174.900 0.122 0.000 0.991 137 G CA -0.392 44.763 45.100 0.091 0.000 0.629 137 G HN 0.496 nan 8.290 nan 0.000 0.517 138 D N 1.732 122.244 120.400 0.186 0.000 2.450 138 D HA 0.377 5.018 4.640 0.001 0.000 0.247 138 D C 1.208 177.668 176.300 0.267 0.000 1.162 138 D CA 0.836 54.941 54.000 0.175 0.000 0.879 138 D CB 0.854 41.728 40.800 0.124 0.000 1.163 138 D HN 0.581 nan 8.370 nan 0.000 0.472 139 D N 0.638 121.170 120.400 0.220 0.000 2.449 139 D HA -0.057 4.584 4.640 0.001 0.000 0.255 139 D C 0.165 176.630 176.300 0.275 0.000 1.121 139 D CA -0.166 53.999 54.000 0.275 0.000 0.830 139 D CB 0.246 41.119 40.800 0.121 0.000 1.280 139 D HN 0.116 nan 8.370 nan 0.000 0.522 140 D N 1.499 121.994 120.400 0.159 0.000 2.317 140 D HA -0.058 4.583 4.640 0.001 0.000 0.211 140 D C 1.015 177.347 176.300 0.053 0.000 0.966 140 D CA 0.697 54.753 54.000 0.093 0.000 0.876 140 D CB 0.253 41.084 40.800 0.051 0.000 0.927 140 D HN 0.330 nan 8.370 nan 0.000 0.519 141 E N -0.430 119.777 120.200 0.012 0.000 2.482 141 E HA 0.041 4.392 4.350 0.001 0.000 0.196 141 E C -0.190 176.235 176.600 -0.291 0.000 1.047 141 E CA 0.158 56.457 56.400 -0.169 0.000 0.869 141 E CB -0.045 29.467 29.700 -0.313 0.000 0.836 141 E HN 0.199 nan 8.360 nan 0.000 0.520 142 F N 1.298 121.237 119.950 -0.019 0.000 2.427 142 F HA 0.296 4.823 4.527 0.001 0.000 0.346 142 F C 0.410 176.180 175.800 -0.051 0.000 1.120 142 F CA -1.231 56.735 58.000 -0.057 0.000 1.033 142 F CB 1.144 40.113 39.000 -0.052 0.000 1.126 142 F HN -0.248 nan 8.300 nan 0.000 0.462 143 D N 2.178 122.621 120.400 0.071 0.000 2.253 143 D HA 0.182 4.823 4.640 0.001 0.000 0.249 143 D C -0.378 175.946 176.300 0.039 0.000 1.049 143 D CA -0.320 53.702 54.000 0.037 0.000 0.929 143 D CB 1.083 41.877 40.800 -0.010 0.000 1.176 143 D HN 0.384 nan 8.370 nan 0.000 0.437 144 D N -0.310 120.124 120.400 0.056 0.000 2.358 144 D HA 0.555 5.196 4.640 0.001 0.000 0.244 144 D C 0.482 176.803 176.300 0.034 0.000 1.163 144 D CA -0.060 53.986 54.000 0.076 0.000 0.945 144 D CB 1.136 42.006 40.800 0.117 0.000 1.152 144 D HN 0.409 nan 8.370 nan 0.000 0.451 145 G N -1.067 107.758 108.800 0.043 0.000 2.720 145 G HA2 0.529 4.490 3.960 0.001 0.000 0.295 145 G HA3 0.529 4.490 3.960 0.001 0.000 0.295 145 G C -1.373 173.548 174.900 0.035 0.000 1.437 145 G CA -0.592 44.517 45.100 0.015 0.000 0.886 145 G HN 0.292 nan 8.290 nan 0.000 0.509 146 T N 0.877 115.445 114.554 0.023 0.000 2.841 146 T HA 0.518 4.869 4.350 0.001 0.000 0.285 146 T C -1.008 173.702 174.700 0.018 0.000 0.991 146 T CA -0.366 61.755 62.100 0.035 0.000 0.966 146 T CB 1.617 70.508 68.868 0.040 0.000 0.962 146 T HN 0.517 nan 8.240 nan 0.000 0.438 147 L N 3.915 125.142 121.223 0.008 0.000 2.307 147 L HA 0.664 5.005 4.340 0.001 0.000 0.284 147 L C -0.453 176.429 176.870 0.019 0.000 1.023 147 L CA -0.335 54.496 54.840 -0.015 0.000 0.810 147 L CB 0.887 42.898 42.059 -0.079 0.000 1.231 147 L HN 0.528 nan 8.230 nan 0.000 0.423 148 R N 4.785 125.307 120.500 0.036 0.000 2.494 148 R HA 0.748 5.088 4.340 0.001 0.000 0.305 148 R C -1.516 174.711 176.300 -0.121 0.000 0.959 148 R CA -0.757 55.398 56.100 0.091 0.000 0.864 148 R CB 1.665 32.129 30.300 0.274 0.000 1.159 148 R HN 0.471 nan 8.270 nan 0.000 0.446 149 L N 3.613 124.754 121.223 -0.136 0.000 2.342 149 L HA 0.610 4.951 4.340 0.001 0.000 0.271 149 L C -1.079 175.663 176.870 -0.214 0.000 1.008 149 L CA -0.774 53.848 54.840 -0.364 0.000 0.818 149 L CB 1.221 43.154 42.059 -0.209 0.000 1.296 149 L HN 0.533 nan 8.230 nan 0.000 0.427 150 Y N -1.069 119.277 120.300 0.076 0.000 2.521 150 Y HA 0.516 5.067 4.550 0.001 0.000 0.332 150 Y C -0.760 175.199 175.900 0.098 0.000 1.121 150 Y CA -1.118 57.033 58.100 0.086 0.000 1.037 150 Y CB 1.296 39.817 38.460 0.102 0.000 1.330 150 Y HN 0.572 nan 8.280 nan 0.000 0.452 151 Q N 3.431 123.369 119.800 0.230 0.000 2.296 151 Q HA 0.252 4.593 4.340 0.001 0.000 0.257 151 Q C -0.597 175.537 176.000 0.222 0.000 0.942 151 Q CA -0.809 55.097 55.803 0.171 0.000 0.939 151 Q CB 1.109 29.897 28.738 0.082 0.000 1.198 151 Q HN 0.707 nan 8.270 nan 0.000 0.429 152 K N 2.678 123.246 120.400 0.280 0.000 2.416 152 K HA 0.127 4.448 4.320 0.001 0.000 0.283 152 K C 0.457 177.140 176.600 0.140 0.000 1.037 152 K CA 1.180 57.603 56.287 0.227 0.000 0.995 152 K CB 0.078 32.752 32.500 0.291 0.000 0.938 152 K HN 0.957 nan 8.250 nan 0.000 0.475 153 G N 3.150 112.007 108.800 0.096 0.000 2.176 153 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 153 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 153 G C -0.042 174.891 174.900 0.056 0.000 0.979 153 G CA 0.341 45.480 45.100 0.066 0.000 0.641 153 G HN 0.701 nan 8.290 nan 0.000 0.530 154 N N -0.220 118.520 118.700 0.068 0.000 2.732 154 N HA 0.250 4.991 4.740 0.001 0.000 0.230 154 N C 1.027 176.578 175.510 0.068 0.000 1.487 154 N CA -0.092 52.991 53.050 0.055 0.000 0.765 154 N CB 0.122 38.635 38.487 0.043 0.000 1.384 154 N HN 0.225 nan 8.380 nan 0.000 0.530 155 K N -0.193 120.247 120.400 0.067 0.000 2.160 155 K HA -0.095 4.226 4.320 0.001 0.000 0.206 155 K C 1.012 177.661 176.600 0.083 0.000 1.047 155 K CA 1.175 57.509 56.287 0.078 0.000 0.930 155 K CB 0.104 32.636 32.500 0.055 0.000 0.720 155 K HN 0.347 nan 8.250 nan 0.000 0.450 156 N N 1.152 119.887 118.700 0.057 0.000 2.289 156 N HA -0.139 4.602 4.740 0.001 0.000 0.184 156 N C 0.470 175.994 175.510 0.025 0.000 1.016 156 N CA 0.790 53.864 53.050 0.040 0.000 0.872 156 N CB -0.351 38.147 38.487 0.019 0.000 0.973 156 N HN 0.131 nan 8.380 nan 0.000 0.433 157 N N 1.569 120.291 118.700 0.036 0.000 2.807 157 N HA 0.040 4.781 4.740 0.001 0.000 0.259 157 N C -0.718 174.831 175.510 0.065 0.000 1.149 157 N CA -0.238 52.826 53.050 0.023 0.000 1.042 157 N CB -0.083 38.412 38.487 0.014 0.000 1.367 157 N HN 0.233 nan 8.380 nan 0.000 0.516 158 R N 0.703 121.244 120.500 0.069 0.000 2.817 158 R HA 0.918 5.259 4.340 0.001 0.000 0.268 158 R C -1.633 174.728 176.300 0.102 0.000 1.027 158 R CA -1.227 54.960 56.100 0.145 0.000 0.928 158 R CB 1.043 31.505 30.300 0.270 0.000 1.228 158 R HN 0.146 nan 8.270 nan 0.000 0.469 159 A N 0.480 123.400 122.820 0.167 0.000 2.604 159 A HA 0.521 4.842 4.320 0.001 0.000 0.295 159 A C -1.682 176.051 177.584 0.247 0.000 1.067 159 A CA -0.749 51.387 52.037 0.166 0.000 0.683 159 A CB 2.240 21.269 19.000 0.048 0.000 1.281 159 A HN 0.824 nan 8.150 nan 0.000 0.407 160 E N 1.128 121.518 120.200 0.315 0.000 2.224 160 E HA 0.643 4.994 4.350 0.001 0.000 0.265 160 E C -1.724 175.001 176.600 0.208 0.000 0.878 160 E CA -0.487 56.059 56.400 0.244 0.000 0.759 160 E CB 1.251 31.105 29.700 0.255 0.000 1.164 160 E HN 0.546 nan 8.360 nan 0.000 0.414 161 I N 3.297 123.948 120.570 0.134 0.000 2.382 161 I HA 0.239 4.410 4.170 0.001 0.000 0.285 161 I C -0.538 175.663 176.117 0.139 0.000 1.007 161 I CA -0.559 60.829 61.300 0.145 0.000 1.142 161 I CB 1.879 39.907 38.000 0.046 0.000 1.289 161 I HN 0.325 nan 8.210 nan 0.000 0.453 162 S N 5.367 121.198 115.700 0.218 0.000 2.429 162 S HA 0.532 5.003 4.470 0.001 0.000 0.302 162 S C -0.165 174.648 174.600 0.354 0.000 1.115 162 S CA -0.587 57.764 58.200 0.252 0.000 1.095 162 S CB 1.616 64.969 63.200 0.257 0.000 0.987 162 S HN 0.290 nan 8.310 nan 0.000 0.474 163 V N 5.619 125.683 119.914 0.250 0.000 2.417 163 V HA 0.747 4.867 4.120 0.001 0.000 0.291 163 V C -0.588 175.642 176.094 0.226 0.000 1.024 163 V CA -0.618 61.764 62.300 0.135 0.000 0.861 163 V CB 0.508 32.284 31.823 -0.079 0.000 0.985 163 V HN 0.835 nan 8.190 nan 0.000 0.436 164 F N 0.941 120.939 119.950 0.080 0.000 2.711 164 F HA 0.703 5.231 4.527 0.001 0.000 0.313 164 F C -0.218 175.615 175.800 0.056 0.000 1.141 164 F CA -1.453 56.578 58.000 0.052 0.000 0.941 164 F CB 1.140 40.166 39.000 0.043 0.000 1.349 164 F HN 0.398 nan 8.300 nan 0.000 0.464 165 D N 0.397 120.917 120.400 0.201 0.000 2.723 165 D HA -0.190 4.450 4.640 0.001 0.000 0.236 165 D C -0.250 176.023 176.300 -0.046 0.000 1.138 165 D CA 0.685 54.734 54.000 0.082 0.000 0.676 165 D CB -0.710 40.145 40.800 0.091 0.000 1.069 165 D HN 0.700 nan 8.370 nan 0.000 0.430 166 R N 0.984 121.446 120.500 -0.063 0.000 2.590 166 R HA 0.346 4.687 4.340 0.001 0.000 0.274 166 R C 1.062 177.104 176.300 -0.430 0.000 1.061 166 R CA 0.249 56.204 56.100 -0.241 0.000 1.081 166 R CB 0.725 30.860 30.300 -0.275 0.000 0.984 166 R HN 0.393 nan 8.270 nan 0.000 0.448 167 E N 2.190 122.052 120.200 -0.564 0.000 2.392 167 E HA 0.191 4.541 4.350 0.001 0.000 0.279 167 E C -1.402 174.970 176.600 -0.380 0.000 0.964 167 E CA -0.937 55.205 56.400 -0.430 0.000 0.777 167 E CB 0.972 30.595 29.700 -0.129 0.000 1.249 167 E HN 0.364 nan 8.360 nan 0.000 0.449 168 F N 2.454 122.278 119.950 -0.210 0.000 2.484 168 F HA 0.245 4.773 4.527 0.001 0.000 0.360 168 F C 0.052 175.805 175.800 -0.078 0.000 1.101 168 F CA 0.163 58.130 58.000 -0.056 0.000 1.251 168 F CB 1.270 40.353 39.000 0.139 0.000 1.132 168 F HN 0.352 nan 8.300 nan 0.000 0.570 169 V N 2.742 122.138 119.914 -0.863 0.000 2.840 169 V HA 0.236 4.357 4.120 0.001 0.000 0.234 169 V C 0.433 175.992 176.094 -0.891 0.000 1.159 169 V CA 1.073 62.987 62.300 -0.644 0.000 1.194 169 V CB 0.380 31.935 31.823 -0.445 0.000 0.971 169 V HN 0.880 nan 8.190 nan 0.000 0.494 170 T N -0.752 113.079 114.554 -1.205 0.000 2.677 170 T HA 0.440 4.791 4.350 0.001 0.000 0.305 170 T C -1.460 172.923 174.700 -0.528 0.000 1.569 170 T CA 0.293 61.960 62.100 -0.723 0.000 0.984 170 T CB 1.713 70.417 68.868 -0.273 0.000 1.629 170 T HN 0.478 nan 8.240 nan 0.000 0.494 171 T N 0.238 114.715 114.554 -0.129 0.000 2.856 171 T HA 0.861 5.212 4.350 0.001 0.000 0.283 171 T C -0.904 173.661 174.700 -0.225 0.000 1.008 171 T CA -0.539 61.442 62.100 -0.199 0.000 0.997 171 T CB 1.540 70.350 68.868 -0.096 0.000 0.992 171 T HN 0.924 nan 8.240 nan 0.000 0.454 172 E N 0.629 120.588 120.200 -0.402 0.000 2.409 172 E HA 0.382 4.733 4.350 0.001 0.000 0.280 172 E C -1.457 175.071 176.600 -0.120 0.000 1.079 172 E CA -1.135 55.181 56.400 -0.140 0.000 0.840 172 E CB 0.785 30.505 29.700 0.032 0.000 1.309 172 E HN 0.450 nan 8.360 nan 0.000 0.447 173 T N 1.095 115.725 114.554 0.127 0.000 2.884 173 T HA 0.375 4.726 4.350 0.001 0.000 0.298 173 T C -0.406 174.307 174.700 0.022 0.000 0.998 173 T CA -0.279 61.909 62.100 0.147 0.000 1.124 173 T CB 0.762 69.734 68.868 0.174 0.000 0.931 173 T HN 0.298 nan 8.240 nan 0.000 0.531 174 V N 4.698 124.613 119.914 0.001 0.000 2.540 174 V HA 0.394 4.515 4.120 0.001 0.000 0.302 174 V C -0.209 175.854 176.094 -0.051 0.000 1.035 174 V CA -1.144 61.086 62.300 -0.115 0.000 0.873 174 V CB 1.903 33.590 31.823 -0.225 0.000 0.992 174 V HN 0.752 nan 8.190 nan 0.000 0.428 175 N N 2.993 121.639 118.700 -0.089 0.000 2.426 175 N HA 0.641 5.382 4.740 0.001 0.000 0.275 175 N C -0.028 175.461 175.510 -0.036 0.000 1.019 175 N CA -0.152 52.858 53.050 -0.066 0.000 0.941 175 N CB 2.080 40.522 38.487 -0.075 0.000 1.123 175 N HN 0.941 nan 8.380 nan 0.000 0.486 176 T N -1.469 113.097 114.554 0.020 0.000 2.838 176 T HA 0.493 4.843 4.350 0.001 0.000 0.292 176 T C -2.140 172.602 174.700 0.069 0.000 1.113 176 T CA -1.678 60.464 62.100 0.071 0.000 1.008 176 T CB 1.977 70.948 68.868 0.172 0.000 1.259 176 T HN -0.010 nan 8.240 nan 0.000 0.520 177 P HA 0.109 nan 4.420 nan 0.000 0.220 177 P C 1.323 178.677 177.300 0.091 0.000 1.148 177 P CA 1.102 64.246 63.100 0.074 0.000 0.803 177 P CB -0.207 31.544 31.700 0.085 0.000 0.782 178 A N -1.418 121.495 122.820 0.156 0.000 2.169 178 A HA 0.471 4.791 4.320 0.001 0.000 0.212 178 A C 1.172 178.883 177.584 0.212 0.000 1.153 178 A CA 1.167 53.332 52.037 0.213 0.000 0.756 178 A CB -0.627 18.538 19.000 0.274 0.000 0.813 178 A HN 0.336 nan 8.150 nan 0.000 0.471 179 G N -2.506 106.341 108.800 0.078 0.000 2.346 179 G HA2 0.515 4.476 3.960 0.001 0.000 0.294 179 G HA3 0.515 4.476 3.960 0.001 0.000 0.294 179 G C -0.631 173.986 174.900 -0.472 0.000 1.294 179 G CA -0.302 44.644 45.100 -0.257 0.000 0.962 179 G HN 1.312 nan 8.290 nan 0.000 0.508 180 A N -0.425 121.994 122.820 -0.668 0.000 2.276 180 A HA 0.866 5.187 4.320 0.001 0.000 0.316 180 A C -1.072 176.069 177.584 -0.737 0.000 1.229 180 A CA -0.321 51.433 52.037 -0.471 0.000 0.851 180 A CB 0.240 19.101 19.000 -0.233 0.000 1.165 180 A HN 1.140 nan 8.150 nan 0.000 0.513 181 F N 0.867 120.849 119.950 0.053 0.000 2.540 181 F HA 0.363 4.891 4.527 0.001 0.000 0.317 181 F C -0.395 175.491 175.800 0.144 0.000 1.104 181 F CA -0.706 57.346 58.000 0.087 0.000 0.913 181 F CB 1.572 40.617 39.000 0.075 0.000 1.170 181 F HN 0.597 nan 8.300 nan 0.000 0.450 182 Y N 2.913 123.337 120.300 0.206 0.000 2.436 182 Y HA 0.455 5.006 4.550 0.001 0.000 0.336 182 Y C -0.247 175.830 175.900 0.296 0.000 1.049 182 Y CA -0.491 57.728 58.100 0.198 0.000 1.294 182 Y CB 0.243 38.776 38.460 0.123 0.000 1.179 182 Y HN 0.669 nan 8.280 nan 0.000 0.520 183 C N 3.191 122.503 119.300 0.020 0.000 2.848 183 C HA 0.533 4.994 4.460 0.001 0.000 0.317 183 C C -0.133 174.864 174.990 0.012 0.000 1.260 183 C CA -0.800 58.338 59.018 0.199 0.000 1.656 183 C CB 1.943 29.840 27.740 0.262 0.000 2.174 183 C HN 0.798 nan 8.230 nan 0.000 0.479 184 T N 2.008 116.439 114.554 -0.206 0.000 2.799 184 T HA 0.293 4.644 4.350 0.001 0.000 0.286 184 T C -0.367 174.060 174.700 -0.454 0.000 0.973 184 T CA -0.094 61.679 62.100 -0.544 0.000 1.035 184 T CB 0.472 68.735 68.868 -1.008 0.000 0.932 184 T HN 0.574 nan 8.240 nan 0.000 0.469 185 K N 3.284 123.402 120.400 -0.470 0.000 2.213 185 K HA 0.613 4.934 4.320 0.001 0.000 0.270 185 K C -1.251 175.042 176.600 -0.512 0.000 1.002 185 K CA -0.559 55.330 56.287 -0.664 0.000 0.868 185 K CB 0.808 32.834 32.500 -0.791 0.000 1.093 185 K HN 0.328 nan 8.250 nan 0.000 0.454 186 V N 4.003 123.714 119.914 -0.338 0.000 2.680 186 V HA 0.392 4.513 4.120 0.001 0.000 0.309 186 V C -0.642 175.373 176.094 -0.132 0.000 1.052 186 V CA -0.915 61.263 62.300 -0.203 0.000 0.908 186 V CB 1.917 33.725 31.823 -0.024 0.000 1.001 186 V HN 0.765 nan 8.190 nan 0.000 0.431 187 K N 3.298 123.596 120.400 -0.170 0.000 2.207 187 K HA 0.715 5.035 4.320 0.001 0.000 0.255 187 K C -1.720 174.760 176.600 -0.199 0.000 0.941 187 K CA -0.531 55.608 56.287 -0.247 0.000 0.825 187 K CB 1.836 34.191 32.500 -0.241 0.000 1.119 187 K HN 0.728 nan 8.250 nan 0.000 0.430 188 Y N -0.754 119.382 120.300 -0.274 0.000 2.597 188 Y HA 0.459 5.010 4.550 0.001 0.000 0.340 188 Y C -0.821 174.909 175.900 -0.282 0.000 1.097 188 Y CA -1.130 56.813 58.100 -0.262 0.000 1.037 188 Y CB 1.064 39.409 38.460 -0.192 0.000 1.305 188 Y HN 0.509 nan 8.280 nan 0.000 0.463 192 I N 2.283 123.007 120.570 0.257 0.000 2.410 192 I HA 0.442 4.613 4.170 0.001 0.000 0.286 192 I C -1.124 175.150 176.117 0.260 0.000 1.009 192 I CA -0.551 60.898 61.300 0.249 0.000 1.111 192 I CB 1.225 39.347 38.000 0.204 0.000 1.262 192 I HN 0.527 nan 8.210 nan 0.000 0.443 193 W N 7.475 128.825 121.300 0.083 0.000 2.702 193 W HA 0.682 5.343 4.660 0.001 0.000 0.331 193 W C -0.418 176.134 176.519 0.054 0.000 1.049 193 W CA -0.249 57.134 57.345 0.062 0.000 1.230 193 W CB 1.808 31.302 29.460 0.057 0.000 1.408 193 W HN 0.558 nan 8.180 nan 0.000 0.492 194 T N 2.035 116.052 114.554 -0.896 0.000 2.887 194 T HA 0.490 4.841 4.350 0.001 0.000 0.292 194 T C -2.408 171.177 174.700 -1.858 0.000 1.087 194 T CA -1.943 59.515 62.100 -1.070 0.000 1.009 194 T CB 2.046 70.631 68.868 -0.471 0.000 1.203 194 T HN 0.193 nan 8.240 nan 0.000 0.518 195 P HA 0.043 nan 4.420 nan 0.000 0.221 195 P C 0.961 178.027 177.300 -0.390 0.000 1.145 195 P CA 0.980 63.668 63.100 -0.686 0.000 0.795 195 P CB 0.073 31.627 31.700 -0.243 0.000 0.775 196 K N -0.693 119.486 120.400 -0.368 0.000 2.314 196 K HA 0.046 4.367 4.320 0.001 0.000 0.198 196 K C 0.616 177.100 176.600 -0.193 0.000 1.045 196 K CA 0.598 56.759 56.287 -0.210 0.000 0.988 196 K CB 0.259 32.667 32.500 -0.152 0.000 0.783 196 K HN 0.389 nan 8.250 nan 0.000 0.484 197 E N -1.047 118.980 120.200 -0.288 0.000 2.396 197 E HA 0.204 4.555 4.350 0.001 0.000 0.280 197 E C -1.455 175.047 176.600 -0.163 0.000 1.065 197 E CA -0.885 55.414 56.400 -0.168 0.000 0.831 197 E CB 1.261 30.904 29.700 -0.095 0.000 1.272 197 E HN -0.273 nan 8.360 nan 0.000 0.443 198 T N 1.877 116.432 114.554 0.001 0.000 2.779 198 T HA 0.547 4.898 4.350 0.001 0.000 0.280 198 T C -0.278 174.469 174.700 0.080 0.000 0.987 198 T CA -0.463 61.702 62.100 0.109 0.000 0.966 198 T CB 0.345 69.334 68.868 0.203 0.000 0.933 198 T HN 0.321 nan 8.240 nan 0.000 0.442 199 I N 3.149 123.773 120.570 0.091 0.000 2.433 199 I HA 0.452 4.623 4.170 0.001 0.000 0.292 199 I C 0.057 176.236 176.117 0.103 0.000 1.001 199 I CA -0.893 60.450 61.300 0.071 0.000 1.119 199 I CB 1.793 39.818 38.000 0.043 0.000 1.289 199 I HN 0.297 nan 8.210 nan 0.000 0.438 200 K N 3.945 124.399 120.400 0.091 0.000 2.270 200 K HA 0.832 5.153 4.320 0.001 0.000 0.255 200 K C -0.206 176.438 176.600 0.074 0.000 0.936 200 K CA -0.612 55.742 56.287 0.113 0.000 0.809 200 K CB 2.610 35.185 32.500 0.125 0.000 1.131 200 K HN 0.867 nan 8.250 nan 0.000 0.427 201 G N 1.159 109.999 108.800 0.065 0.000 2.570 201 G HA2 0.447 4.408 3.960 0.001 0.000 0.310 201 G HA3 0.447 4.408 3.960 0.001 0.000 0.310 201 G C -2.126 172.784 174.900 0.017 0.000 1.266 201 G CA -0.618 44.495 45.100 0.021 0.000 0.825 201 G HN 0.569 nan 8.290 nan 0.000 0.483 202 Y N -1.948 118.231 120.300 -0.202 0.000 2.655 202 Y HA 0.875 5.426 4.550 0.002 0.000 0.336 202 Y C 0.009 175.595 175.900 -0.523 0.000 1.154 202 Y CA -0.863 57.002 58.100 -0.391 0.000 1.055 202 Y CB 1.499 39.713 38.460 -0.411 0.000 1.295 202 Y HN 1.332 nan 8.280 nan 0.000 0.465 203 G N 0.038 108.254 108.800 -0.974 0.000 2.682 203 G HA2 0.569 4.530 3.960 0.001 0.000 0.290 203 G HA3 0.569 4.530 3.960 0.001 0.000 0.290 203 G C -2.683 171.509 174.900 -1.179 0.000 1.425 203 G CA -1.085 43.357 45.100 -1.097 0.000 0.807 203 G HN 0.590 nan 8.290 nan 0.000 0.482 204 Y N -0.127 119.983 120.300 -0.317 0.000 2.499 204 Y HA 0.603 5.154 4.550 0.001 0.000 0.347 204 Y C 0.271 176.175 175.900 0.007 0.000 0.987 204 Y CA -0.828 57.113 58.100 -0.266 0.000 1.044 204 Y CB 2.505 40.717 38.460 -0.414 0.000 1.245 204 Y HN 0.768 nan 8.280 nan 0.000 0.461 205 E N 1.295 121.573 120.200 0.130 0.000 2.383 205 E HA 0.444 4.795 4.350 0.001 0.000 0.275 205 E C -1.927 174.740 176.600 0.112 0.000 0.918 205 E CA -0.986 55.604 56.400 0.317 0.000 0.764 205 E CB 2.423 32.418 29.700 0.493 0.000 1.252 205 E HN 0.550 nan 8.360 nan 0.000 0.449 206 W N 2.426 123.890 121.300 0.273 0.000 2.600 206 W HA 0.370 5.031 4.660 0.001 0.000 0.325 206 W C -1.129 175.534 176.519 0.239 0.000 1.034 206 W CA -0.772 56.671 57.345 0.163 0.000 1.226 206 W CB 1.835 31.356 29.460 0.101 0.000 1.379 206 W HN 0.611 nan 8.180 nan 0.000 0.466 207 Y N 0.625 121.098 120.300 0.288 0.000 2.545 207 Y HA 0.872 5.423 4.550 0.001 0.000 0.348 207 Y C -1.025 175.028 175.900 0.255 0.000 1.002 207 Y CA -1.579 56.630 58.100 0.182 0.000 1.039 207 Y CB 1.213 39.689 38.460 0.026 0.000 1.271 207 Y HN 0.352 nan 8.280 nan 0.000 0.467 208 A N 2.230 125.296 122.820 0.411 0.000 2.539 208 A HA 0.823 5.144 4.320 0.001 0.000 0.296 208 A C -3.225 174.624 177.584 0.442 0.000 1.073 208 A CA -2.321 49.942 52.037 0.376 0.000 0.700 208 A CB 1.434 20.536 19.000 0.170 0.000 1.296 208 A HN 0.531 nan 8.150 nan 0.000 0.405 209 P HA 0.114 nan 4.420 nan 0.000 0.265 209 P C -0.152 177.147 177.300 -0.002 0.000 1.193 209 P CA 0.653 63.778 63.100 0.041 0.000 0.765 209 P CB 0.229 31.872 31.700 -0.095 0.000 0.823 210 N N 0.902 119.589 118.700 -0.022 0.000 2.863 210 N HA -0.197 4.544 4.740 0.001 0.000 0.245 210 N C 0.500 175.960 175.510 -0.083 0.000 1.001 210 N CA 1.303 54.349 53.050 -0.007 0.000 0.901 210 N CB -1.640 36.834 38.487 -0.020 0.000 1.124 210 N HN 0.469 nan 8.380 nan 0.000 0.582 211 I N -2.181 118.332 120.570 -0.095 0.000 4.193 211 I HA 0.293 4.464 4.170 0.001 0.000 0.287 211 I C 1.552 177.579 176.117 -0.150 0.000 1.175 211 I CA 0.590 61.773 61.300 -0.195 0.000 1.320 211 I CB 0.448 38.276 38.000 -0.286 0.000 1.523 211 I HN 0.280 nan 8.210 nan 0.000 0.450 212 G N 2.233 111.041 108.800 0.014 0.000 2.513 212 G HA2 -0.167 3.794 3.960 0.001 0.000 0.227 212 G HA3 -0.167 3.794 3.960 0.001 0.000 0.227 212 G C -0.390 174.578 174.900 0.113 0.000 1.176 212 G CA -0.538 44.601 45.100 0.065 0.000 0.967 212 G HN 0.000 nan 8.290 nan 0.000 0.587 213 I N 2.223 122.863 120.570 0.117 0.000 2.517 213 I HA 0.225 4.396 4.170 0.001 0.000 0.285 213 I C 1.788 178.017 176.117 0.186 0.000 1.106 213 I CA 0.003 61.429 61.300 0.212 0.000 1.402 213 I CB 0.445 38.585 38.000 0.233 0.000 1.399 213 I HN 0.346 nan 8.210 nan 0.000 0.535 214 V N 6.662 126.712 119.914 0.226 0.000 2.685 214 V HA 0.135 4.256 4.120 0.001 0.000 0.244 214 V C 0.978 177.194 176.094 0.203 0.000 1.054 214 V CA 0.760 63.156 62.300 0.161 0.000 1.076 214 V CB -0.073 31.843 31.823 0.155 0.000 0.725 214 V HN 0.809 nan 8.190 nan 0.000 0.467 215 R N -0.034 120.657 120.500 0.318 0.000 2.629 215 R HA 0.526 4.866 4.340 0.001 0.000 0.266 215 R C -1.467 175.194 176.300 0.602 0.000 1.051 215 R CA 0.132 56.431 56.100 0.332 0.000 0.895 215 R CB 2.209 32.512 30.300 0.005 0.000 1.246 215 R HN 0.301 nan 8.270 nan 0.000 0.459 216 S N 1.458 117.487 115.700 0.549 0.000 2.579 216 S HA 0.593 5.063 4.470 0.001 0.000 0.272 216 S C -1.323 173.594 174.600 0.529 0.000 1.141 216 S CA -0.919 57.645 58.200 0.606 0.000 0.843 216 S CB 2.381 65.889 63.200 0.514 0.000 1.122 216 S HN 0.654 nan 8.310 nan 0.000 0.468 217 E N 0.391 120.871 120.200 0.465 0.000 2.308 217 E HA 0.484 4.835 4.350 0.001 0.000 0.275 217 E C -1.668 174.925 176.600 -0.012 0.000 0.890 217 E CA -0.707 55.844 56.400 0.252 0.000 0.754 217 E CB 2.154 32.067 29.700 0.355 0.000 1.207 217 E HN 0.570 nan 8.360 nan 0.000 0.426 218 Q N 1.435 121.064 119.800 -0.285 0.000 2.353 218 Q HA 0.510 4.850 4.340 0.001 0.000 0.268 218 Q C -1.569 174.000 176.000 -0.719 0.000 1.045 218 Q CA -0.480 55.041 55.803 -0.470 0.000 0.811 218 Q CB 1.593 30.027 28.738 -0.507 0.000 1.305 218 Q HN 0.404 nan 8.270 nan 0.000 0.447 219 Y N 0.377 120.336 120.300 -0.569 0.000 2.536 219 Y HA 0.478 5.029 4.550 0.002 0.000 0.347 219 Y C 0.252 175.878 175.900 -0.457 0.000 1.000 219 Y CA -1.241 56.514 58.100 -0.575 0.000 1.051 219 Y CB 1.418 39.248 38.460 -1.050 0.000 1.259 219 Y HN 0.702 nan 8.280 nan 0.000 0.468 220 N N -0.269 118.381 118.700 -0.084 0.000 2.405 220 N HA 0.111 4.852 4.740 0.001 0.000 0.269 220 N C -0.042 175.514 175.510 0.076 0.000 1.249 220 N CA -0.483 52.554 53.050 -0.021 0.000 0.974 220 N CB 0.345 38.832 38.487 0.000 0.000 1.204 220 N HN 0.501 nan 8.380 nan 0.000 0.565 221 N N -0.806 117.955 118.700 0.101 0.000 2.571 221 N HA -0.011 4.730 4.740 0.001 0.000 0.189 221 N C 0.075 175.660 175.510 0.125 0.000 1.154 221 N CA 0.452 53.591 53.050 0.149 0.000 0.907 221 N CB -0.089 38.461 38.487 0.106 0.000 0.977 221 N HN 0.559 nan 8.380 nan 0.000 0.449 222 K N 0.445 120.910 120.400 0.108 0.000 2.404 222 K HA 0.158 4.478 4.320 0.001 0.000 0.194 222 K C -0.001 176.670 176.600 0.118 0.000 1.023 222 K CA 0.062 56.402 56.287 0.088 0.000 1.094 222 K CB 0.384 32.921 32.500 0.061 0.000 0.841 222 K HN -0.011 nan 8.250 nan 0.000 0.523 223 K N 0.442 120.962 120.400 0.200 0.000 3.291 223 K HA -0.182 4.139 4.320 0.001 0.000 0.290 223 K C -1.188 175.553 176.600 0.236 0.000 1.235 223 K CA 0.670 57.091 56.287 0.223 0.000 0.848 223 K CB -1.714 30.865 32.500 0.132 0.000 1.295 223 K HN 0.274 nan 8.250 nan 0.000 0.497 224 E N 1.214 121.539 120.200 0.209 0.000 2.146 224 E HA 0.246 4.596 4.350 0.001 0.000 0.282 224 E C -0.346 176.334 176.600 0.134 0.000 0.989 224 E CA -0.959 55.540 56.400 0.165 0.000 0.799 224 E CB 1.034 30.779 29.700 0.076 0.000 1.088 224 E HN 0.088 nan 8.360 nan 0.000 0.397 225 L N 3.666 124.933 121.223 0.073 0.000 2.559 225 L HA -0.119 4.222 4.340 0.001 0.000 0.274 225 L C 0.757 177.510 176.870 -0.196 0.000 1.205 225 L CA 0.940 55.599 54.840 -0.302 0.000 0.907 225 L CB 0.405 42.338 42.059 -0.210 0.000 1.153 225 L HN 0.589 nan 8.230 nan 0.000 0.490 226 Q N 2.730 122.363 119.800 -0.279 0.000 2.394 226 Q HA 0.260 4.600 4.340 0.001 0.000 0.218 226 Q C 0.054 175.991 176.000 -0.104 0.000 0.907 226 Q CA 0.869 56.576 55.803 -0.161 0.000 0.919 226 Q CB 0.394 29.017 28.738 -0.192 0.000 1.051 226 Q HN 0.870 nan 8.270 nan 0.000 0.538 227 S N -0.863 114.773 115.700 -0.106 0.000 2.645 227 S HA 0.576 5.046 4.470 0.001 0.000 0.268 227 S C -1.468 173.217 174.600 0.141 0.000 1.110 227 S CA -1.004 57.199 58.200 0.006 0.000 0.823 227 S CB 0.863 64.041 63.200 -0.037 0.000 1.091 227 S HN 0.256 nan 8.310 nan 0.000 0.466 228 Y N -1.578 118.756 120.300 0.056 0.000 2.677 228 Y HA 0.850 5.401 4.550 0.002 0.000 0.334 228 Y C -0.972 175.073 175.900 0.240 0.000 1.196 228 Y CA -0.436 57.740 58.100 0.126 0.000 1.059 228 Y CB 0.782 39.296 38.460 0.090 0.000 1.315 228 Y HN 1.426 nan 8.280 nan 0.000 0.455 229 S N 0.961 116.878 115.700 0.362 0.000 2.570 229 S HA 0.928 5.399 4.470 0.001 0.000 0.286 229 S C -1.878 172.941 174.600 0.365 0.000 1.099 229 S CA -0.676 57.694 58.200 0.283 0.000 0.913 229 S CB 1.851 65.170 63.200 0.198 0.000 1.085 229 S HN 1.060 nan 8.310 nan 0.000 0.480 230 V N 2.512 122.627 119.914 0.335 0.000 2.733 230 V HA 0.460 4.581 4.120 0.001 0.000 0.306 230 V C -0.531 175.684 176.094 0.202 0.000 1.084 230 V CA -0.903 61.562 62.300 0.275 0.000 0.905 230 V CB 1.658 33.658 31.823 0.295 0.000 1.010 230 V HN 1.016 nan 8.190 nan 0.000 0.424 231 L N 3.138 124.455 121.223 0.157 0.000 2.601 231 L HA 0.144 4.485 4.340 0.001 0.000 0.277 231 L C 1.091 178.037 176.870 0.128 0.000 1.219 231 L CA 1.090 55.999 54.840 0.116 0.000 0.915 231 L CB 0.539 42.648 42.059 0.082 0.000 1.160 231 L HN 0.937 nan 8.230 nan 0.000 0.494 232 E N 4.511 124.769 120.200 0.098 0.000 2.332 232 E HA 0.212 4.563 4.350 0.001 0.000 0.202 232 E C 0.030 176.677 176.600 0.079 0.000 0.877 232 E CA 0.354 56.811 56.400 0.095 0.000 0.979 232 E CB 0.366 30.110 29.700 0.073 0.000 0.969 232 E HN 0.622 nan 8.360 nan 0.000 0.495 233 R N -0.086 120.450 120.500 0.060 0.000 2.594 233 R HA 0.444 4.785 4.340 0.001 0.000 0.265 233 R C -1.651 174.669 176.300 0.033 0.000 1.070 233 R CA -0.525 55.605 56.100 0.052 0.000 0.909 233 R CB 0.954 31.274 30.300 0.033 0.000 1.243 233 R HN 0.074 nan 8.270 nan 0.000 0.455 234 I N 3.458 124.053 120.570 0.042 0.000 2.418 234 I HA 0.350 4.521 4.170 0.001 0.000 0.287 234 I C -0.510 175.619 176.117 0.021 0.000 1.008 234 I CA -0.589 60.722 61.300 0.018 0.000 1.104 234 I CB 1.935 39.953 38.000 0.030 0.000 1.264 234 I HN 0.352 nan 8.210 nan 0.000 0.438 235 K N 7.674 128.077 120.400 0.006 0.000 2.507 235 K HA 0.475 4.796 4.320 0.001 0.000 0.253 235 K C -0.865 175.734 176.600 -0.001 0.000 0.969 235 K CA -0.594 55.697 56.287 0.006 0.000 0.908 235 K CB 1.093 33.596 32.500 0.005 0.000 1.127 235 K HN 0.531 nan 8.250 nan 0.000 0.437 236 K N 0.000 120.400 120.400 0.001 0.000 2.780 236 K HA 0.000 4.321 4.320 0.001 0.000 0.191 236 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 236 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543