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 1ufq_1_C DATA FIRST_RESID 19 DATA SEQUENCE EPFLIGVSGG TASGKSSVCA KIVQLLGQNE VDYRQKQVVI LSQDSFYRVL DATA SEQUENCE TSEQKAKALK GQFNFDHPDA FDNELILKTL KEITEGKTVQ IPVYDFVSHS DATA SEQUENCE RKEETVTVYP ADVVLFEGIL AFYSQEVRDL FQMKLFVDTD ADTRLSRRVL DATA SEQUENCE RDISERGRDL EQILSQYITF VKPAFEEFCL PTKKYADVII PRGADNLVAI DATA SEQUENCE NLIVQHIQDI LN 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.662 176.600 0.103 0.000 1.382 19 E CA 0.000 56.441 56.400 0.067 0.000 0.976 19 E CB 0.000 29.731 29.700 0.052 0.000 0.812 20 P HA 0.435 nan 4.420 nan 0.000 0.265 20 P C -0.811 176.598 177.300 0.182 0.000 1.193 20 P CA -0.109 63.070 63.100 0.133 0.000 0.765 20 P CB 0.116 31.876 31.700 0.101 0.000 0.823 21 F N 4.023 124.015 119.950 0.071 0.000 2.413 21 F HA 0.299 4.826 4.527 0.000 0.000 0.359 21 F C -0.522 175.353 175.800 0.125 0.000 1.122 21 F CA -0.566 57.488 58.000 0.090 0.000 1.160 21 F CB 0.210 39.261 39.000 0.085 0.000 1.146 21 F HN 0.081 nan 8.300 nan 0.000 0.514 22 L N 7.518 128.627 121.223 -0.189 0.000 2.264 22 L HA 0.428 4.768 4.340 0.000 0.000 0.289 22 L C -0.493 176.351 176.870 -0.043 0.000 1.044 22 L CA -0.090 54.751 54.840 0.001 0.000 0.807 22 L CB 1.051 43.183 42.059 0.121 0.000 1.192 22 L HN 0.437 nan 8.230 nan 0.000 0.425 23 I N 3.324 123.925 120.570 0.052 0.000 2.355 23 I HA 0.406 4.576 4.170 0.000 0.000 0.288 23 I C 0.630 176.623 176.117 -0.207 0.000 0.999 23 I CA -0.499 60.790 61.300 -0.017 0.000 1.163 23 I CB 1.641 39.696 38.000 0.091 0.000 1.316 23 I HN 0.658 nan 8.210 nan 0.000 0.454 24 G N 5.958 114.408 108.800 -0.583 0.000 2.325 24 G HA2 0.546 4.507 3.960 0.000 0.000 0.298 24 G HA3 0.546 4.507 3.960 0.000 0.000 0.298 24 G C -0.648 174.121 174.900 -0.218 0.000 1.134 24 G CA -0.222 44.238 45.100 -1.066 0.000 0.876 24 G HN 0.352 nan 8.290 nan 0.000 0.452 25 V N 1.544 121.284 119.914 -0.289 0.000 2.487 25 V HA 0.726 4.846 4.120 0.000 0.000 0.298 25 V C 0.111 175.959 176.094 -0.411 0.000 1.028 25 V CA -0.632 61.555 62.300 -0.188 0.000 0.860 25 V CB 1.382 33.116 31.823 -0.149 0.000 0.991 25 V HN 0.821 nan 8.190 nan 0.000 0.427 26 S N 2.170 117.619 115.700 -0.419 0.000 2.732 26 S HA 1.017 5.487 4.470 0.000 0.000 0.293 26 S C -0.319 173.856 174.600 -0.708 0.000 1.159 26 S CA 0.203 58.053 58.200 -0.583 0.000 0.847 26 S CB 2.088 64.797 63.200 -0.818 0.000 1.169 26 S HN 1.752 nan 8.310 nan 0.000 0.501 27 G N -0.388 107.931 108.800 -0.802 0.000 2.350 27 G HA2 0.426 4.386 3.960 0.000 0.000 0.304 27 G HA3 0.426 4.386 3.960 0.000 0.000 0.304 27 G C -0.296 174.453 174.900 -0.252 0.000 1.421 27 G CA -0.212 44.319 45.100 -0.950 0.000 0.934 27 G HN 1.030 nan 8.290 nan 0.000 0.632 28 G N -0.669 108.167 108.800 0.060 0.000 2.539 28 G HA2 0.543 4.503 3.960 0.000 0.000 0.258 28 G HA3 0.543 4.503 3.960 0.000 0.000 0.258 28 G C 0.463 175.363 174.900 -0.000 0.000 1.202 28 G CA 0.475 45.690 45.100 0.191 0.000 0.851 28 G HN 0.921 nan 8.290 nan 0.000 0.556 29 T N 0.728 115.307 114.554 0.042 0.000 2.908 29 T HA 0.340 4.690 4.350 0.000 0.000 0.301 29 T C 1.382 176.066 174.700 -0.027 0.000 1.019 29 T CA 1.649 63.762 62.100 0.021 0.000 1.152 29 T CB 0.728 69.641 68.868 0.075 0.000 0.966 29 T HN 1.838 nan 8.240 nan 0.000 0.540 30 A N 2.597 125.397 122.820 -0.034 0.000 3.526 30 A HA -0.229 4.091 4.320 0.000 0.000 0.254 30 A C 1.948 179.495 177.584 -0.061 0.000 1.109 30 A CA 1.496 53.504 52.037 -0.048 0.000 1.395 30 A CB -2.709 16.257 19.000 -0.057 0.000 1.057 30 A HN 1.273 nan 8.150 nan 0.000 0.901 31 S N -1.194 114.463 115.700 -0.071 0.000 2.419 31 S HA 0.323 4.793 4.470 0.000 0.000 0.233 31 S C 2.410 176.979 174.600 -0.051 0.000 1.016 31 S CA 1.939 60.100 58.200 -0.065 0.000 0.974 31 S CB -0.229 62.920 63.200 -0.084 0.000 0.786 31 S HN 2.636 nan 8.310 nan 0.000 0.492 32 G N 1.709 110.476 108.800 -0.055 0.000 2.159 32 G HA2 -0.240 3.720 3.960 0.000 0.000 0.170 32 G HA3 -0.240 3.720 3.960 0.000 0.000 0.170 32 G C 0.664 175.532 174.900 -0.053 0.000 1.007 32 G CA 0.275 45.349 45.100 -0.043 0.000 0.672 32 G HN 0.701 nan 8.290 nan 0.000 0.507 33 K N 0.352 120.702 120.400 -0.082 0.000 2.057 33 K HA 0.049 4.369 4.320 0.000 0.000 0.207 33 K C 2.259 178.812 176.600 -0.078 0.000 1.049 33 K CA 1.831 58.058 56.287 -0.099 0.000 0.931 33 K CB -0.392 32.011 32.500 -0.162 0.000 0.714 33 K HN 0.211 nan 8.250 nan 0.000 0.440 34 S N 1.666 117.325 115.700 -0.068 0.000 2.348 34 S HA -0.155 4.315 4.470 0.000 0.000 0.221 34 S C 2.262 176.843 174.600 -0.031 0.000 1.033 34 S CA 1.702 59.871 58.200 -0.051 0.000 1.010 34 S CB -0.394 62.783 63.200 -0.038 0.000 0.891 34 S HN 0.633 nan 8.310 nan 0.000 0.442 35 S N 1.571 117.256 115.700 -0.025 0.000 2.400 35 S HA -0.076 4.394 4.470 0.000 0.000 0.232 35 S C 1.869 176.463 174.600 -0.010 0.000 1.025 35 S CA 1.126 59.317 58.200 -0.014 0.000 0.993 35 S CB -0.842 62.350 63.200 -0.013 0.000 0.808 35 S HN 0.265 nan 8.310 nan 0.000 0.478 36 V N 1.482 121.386 119.914 -0.016 0.000 2.261 36 V HA -0.224 3.897 4.120 0.000 0.000 0.246 36 V C 2.904 178.998 176.094 -0.000 0.000 1.047 36 V CA 1.854 64.150 62.300 -0.007 0.000 1.015 36 V CB -1.145 30.671 31.823 -0.012 0.000 0.642 36 V HN 0.678 nan 8.190 nan 0.000 0.446 37 C N 0.094 119.387 119.300 -0.010 0.000 2.413 37 C HA -0.121 4.339 4.460 0.000 0.000 0.276 37 C C 3.075 178.073 174.990 0.013 0.000 1.248 37 C CA 0.789 59.807 59.018 0.000 0.000 1.742 37 C CB -1.401 26.328 27.740 -0.019 0.000 2.017 37 C HN 0.651 nan 8.230 nan 0.000 0.481 38 A N 0.315 123.139 122.820 0.007 0.000 1.858 38 A HA -0.243 4.077 4.320 0.000 0.000 0.216 38 A C 2.191 179.786 177.584 0.019 0.000 1.190 38 A CA 2.008 54.053 52.037 0.014 0.000 0.617 38 A CB -0.617 18.388 19.000 0.008 0.000 0.827 38 A HN 0.661 nan 8.150 nan 0.000 0.443 39 K N -0.543 119.866 120.400 0.015 0.000 2.362 39 K HA 0.016 4.336 4.320 0.000 0.000 0.200 39 K C 1.603 178.218 176.600 0.025 0.000 1.046 39 K CA 0.746 57.044 56.287 0.018 0.000 0.952 39 K CB -0.257 32.251 32.500 0.014 0.000 0.753 39 K HN 0.574 nan 8.250 nan 0.000 0.466 40 I N 0.276 120.864 120.570 0.029 0.000 2.235 40 I HA -0.232 3.938 4.170 0.000 0.000 0.241 40 I C 2.210 178.353 176.117 0.043 0.000 1.085 40 I CA 0.949 62.273 61.300 0.039 0.000 1.378 40 I CB -0.204 37.824 38.000 0.046 0.000 1.076 40 I HN 0.067 nan 8.210 nan 0.000 0.415 41 V N -1.130 118.811 119.914 0.045 0.000 2.407 41 V HA -0.261 3.859 4.120 0.000 0.000 0.248 41 V C 2.347 178.466 176.094 0.042 0.000 1.055 41 V CA 1.595 63.925 62.300 0.049 0.000 1.049 41 V CB -0.899 30.957 31.823 0.055 0.000 0.662 41 V HN 0.472 nan 8.190 nan 0.000 0.455 42 Q N 0.611 120.432 119.800 0.035 0.000 2.030 42 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 42 Q C 2.224 178.240 176.000 0.028 0.000 0.986 42 Q CA 2.522 58.343 55.803 0.029 0.000 0.843 42 Q CB -0.386 28.366 28.738 0.024 0.000 0.904 42 Q HN 0.764 nan 8.270 nan 0.000 0.420 43 L N 0.522 121.761 121.223 0.027 0.000 2.353 43 L HA -0.127 4.213 4.340 0.000 0.000 0.220 43 L C 2.184 179.070 176.870 0.026 0.000 1.133 43 L CA 0.361 55.216 54.840 0.025 0.000 0.798 43 L CB -0.189 41.886 42.059 0.026 0.000 0.922 43 L HN 0.191 nan 8.230 nan 0.000 0.445 44 L N -0.709 120.532 121.223 0.031 0.000 2.558 44 L HA 0.134 4.474 4.340 0.000 0.000 0.225 44 L C 1.581 178.468 176.870 0.028 0.000 1.128 44 L CA 0.552 55.410 54.840 0.031 0.000 0.868 44 L CB -0.265 41.816 42.059 0.038 0.000 1.006 44 L HN 0.450 nan 8.230 nan 0.000 0.454 45 G N -0.569 108.248 108.800 0.029 0.000 2.159 45 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 45 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 45 G C 0.961 175.881 174.900 0.034 0.000 0.977 45 G CA 0.255 45.371 45.100 0.027 0.000 0.652 45 G HN 0.302 nan 8.290 nan 0.000 0.531 46 Q N 0.003 119.827 119.800 0.040 0.000 2.291 46 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 46 Q C 2.243 178.276 176.000 0.055 0.000 0.970 46 Q CA 1.082 56.915 55.803 0.051 0.000 0.876 46 Q CB -0.255 28.519 28.738 0.059 0.000 0.935 46 Q HN 0.651 nan 8.270 nan 0.000 0.455 47 N N 0.965 119.692 118.700 0.046 0.000 2.244 47 N HA -0.119 4.621 4.740 0.000 0.000 0.183 47 N C 0.807 176.343 175.510 0.043 0.000 1.016 47 N CA 0.785 53.862 53.050 0.044 0.000 0.866 47 N CB 0.133 38.640 38.487 0.034 0.000 0.980 47 N HN 0.234 nan 8.380 nan 0.000 0.430 48 E N -0.062 120.161 120.200 0.038 0.000 2.445 48 E HA 0.117 4.468 4.350 0.000 0.000 0.189 48 E C -0.209 176.414 176.600 0.038 0.000 1.069 48 E CA -0.095 56.325 56.400 0.034 0.000 0.871 48 E CB 0.390 30.106 29.700 0.026 0.000 0.991 48 E HN 0.002 nan 8.360 nan 0.000 0.481 49 V N 1.062 121.005 119.914 0.049 0.000 2.713 49 V HA 0.156 4.276 4.120 0.000 0.000 0.307 49 V C 0.316 176.453 176.094 0.072 0.000 1.052 49 V CA -1.011 61.321 62.300 0.052 0.000 0.967 49 V CB 1.732 33.587 31.823 0.053 0.000 1.019 49 V HN 0.053 nan 8.190 nan 0.000 0.459 50 D N 0.949 121.389 120.400 0.067 0.000 2.345 50 D HA 0.066 4.706 4.640 0.000 0.000 0.247 50 D C 0.594 176.981 176.300 0.145 0.000 1.108 50 D CA -0.087 53.970 54.000 0.095 0.000 0.894 50 D CB 1.225 42.058 40.800 0.055 0.000 1.203 50 D HN 0.648 nan 8.370 nan 0.000 0.430 51 Y N 3.652 123.986 120.300 0.057 0.000 2.096 51 Y HA -0.332 4.218 4.550 0.000 0.000 0.278 51 Y C 2.205 178.190 175.900 0.141 0.000 1.192 51 Y CA 2.075 60.237 58.100 0.105 0.000 1.143 51 Y CB -0.056 38.474 38.460 0.117 0.000 0.963 51 Y HN 0.296 nan 8.280 nan 0.000 0.505 52 R N 0.245 120.647 120.500 -0.164 0.000 2.235 52 R HA -0.034 4.306 4.340 0.000 0.000 0.213 52 R C 1.459 177.590 176.300 -0.281 0.000 1.059 52 R CA 1.445 57.258 56.100 -0.478 0.000 0.997 52 R CB -0.197 29.800 30.300 -0.505 0.000 0.884 52 R HN 0.433 nan 8.270 nan 0.000 0.462 53 Q N 0.121 119.859 119.800 -0.103 0.000 2.247 53 Q HA 0.134 4.474 4.340 0.000 0.000 0.211 53 Q C -0.405 175.600 176.000 0.008 0.000 0.861 53 Q CA 0.006 55.778 55.803 -0.052 0.000 0.949 53 Q CB 0.688 29.405 28.738 -0.034 0.000 1.115 53 Q HN 0.237 nan 8.270 nan 0.000 0.507 54 K N 1.583 122.011 120.400 0.047 0.000 2.473 54 K HA -0.106 4.214 4.320 0.000 0.000 0.277 54 K C 0.971 177.614 176.600 0.072 0.000 1.052 54 K CA 0.414 56.749 56.287 0.080 0.000 1.114 54 K CB 0.424 33.003 32.500 0.131 0.000 0.869 54 K HN 0.192 nan 8.250 nan 0.000 0.481 55 Q N 0.981 120.820 119.800 0.064 0.000 2.250 55 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 55 Q C 0.245 176.294 176.000 0.081 0.000 0.941 55 Q CA 0.497 56.337 55.803 0.062 0.000 0.872 55 Q CB 0.690 29.455 28.738 0.044 0.000 0.965 55 Q HN 0.422 nan 8.270 nan 0.000 0.480 56 V N 0.933 120.900 119.914 0.088 0.000 2.577 56 V HA 0.515 4.635 4.120 0.000 0.000 0.303 56 V C -0.925 175.235 176.094 0.109 0.000 1.042 56 V CA -0.792 61.570 62.300 0.104 0.000 0.872 56 V CB 1.760 33.641 31.823 0.098 0.000 0.998 56 V HN 0.017 nan 8.190 nan 0.000 0.423 57 V N 4.875 124.863 119.914 0.123 0.000 3.046 57 V HA 0.718 4.838 4.120 0.000 0.000 0.316 57 V C -0.540 175.627 176.094 0.122 0.000 1.104 57 V CA -0.905 61.471 62.300 0.127 0.000 1.006 57 V CB 2.138 34.047 31.823 0.144 0.000 1.058 57 V HN 0.752 nan 8.190 nan 0.000 0.440 58 I N 2.655 123.290 120.570 0.110 0.000 2.389 58 I HA 0.500 4.670 4.170 0.000 0.000 0.288 58 I C -1.025 175.154 176.117 0.103 0.000 0.999 58 I CA -0.513 60.839 61.300 0.088 0.000 1.129 58 I CB 1.719 39.749 38.000 0.051 0.000 1.288 58 I HN 0.437 nan 8.210 nan 0.000 0.444 59 L N 5.188 126.482 121.223 0.119 0.000 2.329 59 L HA 0.504 4.845 4.340 0.000 0.000 0.279 59 L C -0.269 176.575 176.870 -0.043 0.000 1.014 59 L CA 0.118 55.063 54.840 0.175 0.000 0.814 59 L CB 2.027 44.325 42.059 0.399 0.000 1.257 59 L HN 0.487 nan 8.230 nan 0.000 0.424 60 S N 1.954 117.658 115.700 0.006 0.000 2.454 60 S HA 0.259 4.729 4.470 0.000 0.000 0.306 60 S C 0.619 175.174 174.600 -0.075 0.000 1.100 60 S CA -0.465 57.639 58.200 -0.160 0.000 1.087 60 S CB 1.705 64.880 63.200 -0.042 0.000 1.019 60 S HN 0.708 nan 8.310 nan 0.000 0.480 61 Q N 1.891 121.453 119.800 -0.397 0.000 2.181 61 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 61 Q C 0.819 176.927 176.000 0.180 0.000 0.980 61 Q CA 1.613 57.374 55.803 -0.071 0.000 0.862 61 Q CB 0.012 28.627 28.738 -0.206 0.000 0.905 61 Q HN 0.676 nan 8.270 nan 0.000 0.429 62 D N 0.043 120.443 120.400 0.001 0.000 2.127 62 D HA -0.177 4.464 4.640 0.000 0.000 0.190 62 D C 1.822 178.003 176.300 -0.199 0.000 1.000 62 D CA 1.976 55.845 54.000 -0.218 0.000 0.839 62 D CB -0.400 40.397 40.800 -0.006 0.000 0.955 62 D HN 0.378 nan 8.370 nan 0.000 0.446 63 S N -0.650 115.073 115.700 0.037 0.000 2.571 63 S HA -0.137 4.334 4.470 0.000 0.000 0.245 63 S C 1.063 175.542 174.600 -0.201 0.000 0.976 63 S CA 0.354 58.529 58.200 -0.041 0.000 0.954 63 S CB -0.610 62.552 63.200 -0.064 0.000 0.756 63 S HN 0.153 nan 8.310 nan 0.000 0.535 64 F N 0.497 120.417 119.950 -0.051 0.000 2.772 64 F HA 0.448 4.975 4.527 0.000 0.000 0.302 64 F C 0.069 175.833 175.800 -0.060 0.000 1.136 64 F CA -1.707 56.309 58.000 0.026 0.000 1.322 64 F CB -0.300 38.785 39.000 0.142 0.000 0.967 64 F HN 0.040 nan 8.300 nan 0.000 0.513 65 Y N 1.127 121.338 120.300 -0.149 0.000 2.597 65 Y HA 0.087 4.638 4.550 0.000 0.000 0.336 65 Y C 1.194 176.983 175.900 -0.184 0.000 1.216 65 Y CA -0.368 57.460 58.100 -0.453 0.000 1.463 65 Y CB 0.289 38.030 38.460 -1.198 0.000 1.303 65 Y HN 0.057 nan 8.280 nan 0.000 0.576 66 R N 1.714 122.278 120.500 0.108 0.000 2.491 66 R HA 0.316 4.656 4.340 0.000 0.000 0.283 66 R C -1.148 175.282 176.300 0.217 0.000 1.072 66 R CA -0.455 55.739 56.100 0.156 0.000 1.048 66 R CB 0.382 30.756 30.300 0.124 0.000 0.983 66 R HN 0.522 nan 8.270 nan 0.000 0.450 67 V N 6.915 126.954 119.914 0.208 0.000 2.485 67 V HA 0.013 4.133 4.120 0.000 0.000 0.287 67 V C 0.752 176.872 176.094 0.044 0.000 1.022 67 V CA 0.146 62.540 62.300 0.157 0.000 1.067 67 V CB 0.328 32.191 31.823 0.067 0.000 0.967 67 V HN 0.643 nan 8.190 nan 0.000 0.479 68 L N 5.187 126.401 121.223 -0.015 0.000 2.452 68 L HA 0.277 4.617 4.340 0.000 0.000 0.267 68 L C 1.293 178.091 176.870 -0.121 0.000 1.188 68 L CA -0.225 54.514 54.840 -0.168 0.000 0.821 68 L CB 0.739 42.569 42.059 -0.383 0.000 1.102 68 L HN 0.822 nan 8.230 nan 0.000 0.470 69 T N -1.741 112.730 114.554 -0.137 0.000 2.801 69 T HA 0.219 4.569 4.350 0.000 0.000 0.324 69 T C 1.262 175.905 174.700 -0.095 0.000 1.088 69 T CA 0.031 62.079 62.100 -0.086 0.000 0.975 69 T CB 0.413 69.240 68.868 -0.067 0.000 1.316 69 T HN 0.724 nan 8.240 nan 0.000 0.533 70 S N -0.149 115.512 115.700 -0.064 0.000 2.395 70 S HA 0.042 4.512 4.470 0.000 0.000 0.225 70 S C 1.966 176.528 174.600 -0.065 0.000 1.027 70 S CA 1.069 59.236 58.200 -0.054 0.000 0.965 70 S CB -0.703 62.477 63.200 -0.033 0.000 0.812 70 S HN 0.798 nan 8.310 nan 0.000 0.482 71 E N 1.012 121.174 120.200 -0.062 0.000 2.107 71 E HA -0.072 4.278 4.350 0.000 0.000 0.191 71 E C 2.268 178.814 176.600 -0.090 0.000 0.982 71 E CA 1.022 57.390 56.400 -0.054 0.000 0.809 71 E CB -0.078 29.604 29.700 -0.030 0.000 0.756 71 E HN 0.698 nan 8.360 nan 0.000 0.459 72 Q N 0.063 119.763 119.800 -0.167 0.000 2.172 72 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 72 Q C 2.444 178.167 176.000 -0.462 0.000 0.964 72 Q CA 1.633 57.233 55.803 -0.338 0.000 0.855 72 Q CB -0.123 28.272 28.738 -0.573 0.000 0.918 72 Q HN 0.244 nan 8.270 nan 0.000 0.444 73 K N 0.955 121.153 120.400 -0.337 0.000 2.057 73 K HA 0.051 4.371 4.320 0.000 0.000 0.206 73 K C 2.071 178.598 176.600 -0.122 0.000 1.050 73 K CA 1.233 57.363 56.287 -0.262 0.000 0.935 73 K CB -1.070 31.369 32.500 -0.101 0.000 0.715 73 K HN 0.306 nan 8.250 nan 0.000 0.439 74 A N 1.233 124.004 122.820 -0.082 0.000 1.865 74 A HA -0.027 4.293 4.320 0.000 0.000 0.217 74 A C 2.685 180.258 177.584 -0.018 0.000 1.191 74 A CA 3.186 55.205 52.037 -0.029 0.000 0.623 74 A CB -0.997 17.989 19.000 -0.022 0.000 0.826 74 A HN 0.692 nan 8.150 nan 0.000 0.444 75 K N -0.586 119.795 120.400 -0.031 0.000 2.097 75 K HA 0.160 4.480 4.320 0.000 0.000 0.206 75 K C 2.341 178.955 176.600 0.024 0.000 1.049 75 K CA 1.986 58.283 56.287 0.016 0.000 0.933 75 K CB -1.383 31.152 32.500 0.059 0.000 0.717 75 K HN 0.957 nan 8.250 nan 0.000 0.442 76 A N 0.743 123.536 122.820 -0.044 0.000 1.930 76 A HA 0.076 4.396 4.320 0.000 0.000 0.217 76 A C 2.408 180.057 177.584 0.110 0.000 1.175 76 A CA 1.374 53.418 52.037 0.012 0.000 0.627 76 A CB -0.266 18.578 19.000 -0.260 0.000 0.815 76 A HN 0.436 nan 8.150 nan 0.000 0.443 77 L N -0.914 120.361 121.223 0.087 0.000 2.275 77 L HA -0.126 4.214 4.340 0.000 0.000 0.215 77 L C 2.834 179.745 176.870 0.068 0.000 1.119 77 L CA 1.410 56.309 54.840 0.097 0.000 0.790 77 L CB -0.296 41.806 42.059 0.073 0.000 0.919 77 L HN 0.487 nan 8.230 nan 0.000 0.443 78 K N -0.059 120.375 120.400 0.057 0.000 2.417 78 K HA 0.348 4.668 4.320 0.000 0.000 0.196 78 K C 1.296 177.932 176.600 0.061 0.000 1.023 78 K CA 0.510 56.830 56.287 0.055 0.000 1.122 78 K CB -0.356 32.176 32.500 0.052 0.000 0.850 78 K HN 0.418 nan 8.250 nan 0.000 0.521 79 G N 0.601 109.433 108.800 0.053 0.000 2.176 79 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 79 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 79 G C 0.615 175.473 174.900 -0.070 0.000 1.024 79 G CA 0.442 45.550 45.100 0.014 0.000 0.755 79 G HN 0.468 nan 8.290 nan 0.000 0.507 80 Q N -1.447 118.339 119.800 -0.024 0.000 2.194 80 Q HA 0.296 4.637 4.340 0.000 0.000 0.214 80 Q C 0.192 176.146 176.000 -0.077 0.000 0.838 80 Q CA -0.284 55.514 55.803 -0.009 0.000 0.972 80 Q CB 0.674 29.483 28.738 0.118 0.000 1.131 80 Q HN 0.616 nan 8.270 nan 0.000 0.498 81 F N 2.653 122.428 119.950 -0.292 0.000 2.361 81 F HA 0.321 4.848 4.527 0.000 0.000 0.364 81 F C 0.170 175.704 175.800 -0.443 0.000 1.120 81 F CA -1.182 56.590 58.000 -0.379 0.000 1.102 81 F CB 0.651 39.325 39.000 -0.543 0.000 1.183 81 F HN -0.173 nan 8.300 nan 0.000 0.476 82 N N 5.919 124.153 118.700 -0.777 0.000 2.406 82 N HA -0.025 4.715 4.740 0.000 0.000 0.265 82 N C 0.406 175.617 175.510 -0.499 0.000 1.203 82 N CA 0.269 53.060 53.050 -0.431 0.000 0.945 82 N CB -0.009 38.440 38.487 -0.064 0.000 1.165 82 N HN 0.589 nan 8.380 nan 0.000 0.485 83 F N 0.979 120.807 119.950 -0.204 0.000 2.771 83 F HA 0.025 4.552 4.527 0.000 0.000 0.299 83 F C 1.282 177.155 175.800 0.122 0.000 1.177 83 F CA 0.332 58.306 58.000 -0.042 0.000 1.450 83 F CB 0.313 39.284 39.000 -0.049 0.000 1.114 83 F HN 0.386 nan 8.300 nan 0.000 0.587 84 D N -2.310 118.252 120.400 0.269 0.000 2.369 84 D HA 0.006 4.646 4.640 0.000 0.000 0.211 84 D C 0.375 176.801 176.300 0.210 0.000 1.077 84 D CA 0.150 54.358 54.000 0.346 0.000 0.842 84 D CB -0.325 40.653 40.800 0.296 0.000 0.947 84 D HN 0.266 nan 8.370 nan 0.000 0.509 85 H N 1.104 120.142 119.070 -0.053 0.000 2.551 85 H HA 0.119 4.675 4.556 0.000 0.000 0.358 85 H C -1.333 173.834 175.328 -0.269 0.000 1.151 85 H CA -1.174 54.663 56.048 -0.351 0.000 1.374 85 H CB 1.538 31.058 29.762 -0.405 0.000 1.473 85 H HN -0.233 nan 8.280 nan 0.000 0.574 86 P HA -0.155 nan 4.420 nan 0.000 0.219 86 P C 0.502 177.863 177.300 0.101 0.000 1.146 86 P CA 1.128 63.965 63.100 -0.437 0.000 0.808 86 P CB 0.345 31.466 31.700 -0.965 0.000 0.779 87 D N 0.186 120.761 120.400 0.292 0.000 2.311 87 D HA -0.092 4.548 4.640 0.000 0.000 0.212 87 D C 1.915 178.356 176.300 0.235 0.000 0.972 87 D CA 1.169 55.322 54.000 0.254 0.000 0.887 87 D CB -0.645 40.255 40.800 0.166 0.000 0.915 87 D HN 0.169 nan 8.370 nan 0.000 0.497 88 A N -0.400 122.548 122.820 0.213 0.000 2.167 88 A HA 0.043 4.363 4.320 0.000 0.000 0.214 88 A C 0.379 177.925 177.584 -0.063 0.000 1.151 88 A CA 0.247 52.351 52.037 0.112 0.000 0.735 88 A CB -0.220 18.756 19.000 -0.040 0.000 0.802 88 A HN 0.040 nan 8.150 nan 0.000 0.467 89 F N -0.351 119.698 119.950 0.164 0.000 2.450 89 F HA 0.344 4.872 4.527 0.000 0.000 0.332 89 F C 0.308 176.184 175.800 0.128 0.000 1.093 89 F CA -1.660 56.414 58.000 0.123 0.000 1.003 89 F CB 0.951 39.979 39.000 0.046 0.000 1.151 89 F HN -0.040 nan 8.300 nan 0.000 0.474 90 D N 2.759 123.340 120.400 0.303 0.000 2.508 90 D HA -0.035 4.605 4.640 0.000 0.000 0.224 90 D C 0.975 177.411 176.300 0.227 0.000 1.171 90 D CA 0.322 54.468 54.000 0.243 0.000 1.006 90 D CB -0.078 40.869 40.800 0.245 0.000 1.073 90 D HN 0.547 nan 8.370 nan 0.000 0.513 91 N N 2.336 121.145 118.700 0.183 0.000 2.104 91 N HA -0.197 4.543 4.740 0.000 0.000 0.190 91 N C 0.935 176.481 175.510 0.059 0.000 1.024 91 N CA 1.184 54.301 53.050 0.111 0.000 0.853 91 N CB 0.468 39.021 38.487 0.110 0.000 1.008 91 N HN 0.358 nan 8.380 nan 0.000 0.424 92 E N 0.902 121.146 120.200 0.073 0.000 2.049 92 E HA -0.180 4.170 4.350 0.000 0.000 0.198 92 E C 1.875 178.507 176.600 0.053 0.000 1.007 92 E CA 0.826 57.255 56.400 0.048 0.000 0.809 92 E CB -0.486 29.247 29.700 0.056 0.000 0.749 92 E HN 0.225 nan 8.360 nan 0.000 0.450 93 L N 0.664 121.955 121.223 0.113 0.000 2.083 93 L HA -0.114 4.227 4.340 0.000 0.000 0.209 93 L C 1.954 178.918 176.870 0.156 0.000 1.083 93 L CA 1.528 56.469 54.840 0.170 0.000 0.752 93 L CB -0.404 41.812 42.059 0.261 0.000 0.899 93 L HN 0.198 nan 8.230 nan 0.000 0.433 94 I N -1.371 119.232 120.570 0.055 0.000 2.208 94 I HA -0.307 3.863 4.170 0.000 0.000 0.245 94 I C 2.331 178.283 176.117 -0.276 0.000 1.097 94 I CA 1.055 62.176 61.300 -0.299 0.000 1.363 94 I CB -0.340 37.456 38.000 -0.339 0.000 1.051 94 I HN 0.322 nan 8.210 nan 0.000 0.413 95 L N 1.248 122.372 121.223 -0.164 0.000 1.976 95 L HA -0.240 4.101 4.340 0.000 0.000 0.209 95 L C 2.556 179.353 176.870 -0.122 0.000 1.071 95 L CA 1.992 56.730 54.840 -0.170 0.000 0.746 95 L CB -0.809 41.182 42.059 -0.113 0.000 0.890 95 L HN 0.112 nan 8.230 nan 0.000 0.432 96 K N -1.462 118.906 120.400 -0.052 0.000 2.044 96 K HA -0.217 4.103 4.320 0.000 0.000 0.210 96 K C 1.823 178.415 176.600 -0.013 0.000 1.049 96 K CA 2.254 58.528 56.287 -0.021 0.000 0.927 96 K CB -0.321 32.189 32.500 0.017 0.000 0.713 96 K HN 0.433 nan 8.250 nan 0.000 0.443 97 T N 1.767 116.333 114.554 0.020 0.000 2.746 97 T HA -0.115 4.235 4.350 0.000 0.000 0.267 97 T C 1.787 176.475 174.700 -0.020 0.000 1.039 97 T CA 1.427 63.562 62.100 0.057 0.000 1.142 97 T CB -0.110 68.884 68.868 0.210 0.000 0.866 97 T HN 0.182 nan 8.240 nan 0.000 0.444 98 L N 0.172 121.317 121.223 -0.130 0.000 2.156 98 L HA -0.010 4.331 4.340 0.000 0.000 0.208 98 L C 2.672 179.466 176.870 -0.127 0.000 1.095 98 L CA 1.180 55.915 54.840 -0.175 0.000 0.770 98 L CB -0.397 41.450 42.059 -0.352 0.000 0.914 98 L HN 0.205 nan 8.230 nan 0.000 0.439 99 K N 0.137 120.467 120.400 -0.116 0.000 2.097 99 K HA -0.175 4.145 4.320 0.000 0.000 0.205 99 K C 1.967 178.538 176.600 -0.048 0.000 1.050 99 K CA 1.277 57.511 56.287 -0.088 0.000 0.938 99 K CB 0.023 32.476 32.500 -0.080 0.000 0.718 99 K HN 0.348 nan 8.250 nan 0.000 0.442 100 E N 0.624 120.807 120.200 -0.028 0.000 2.072 100 E HA -0.150 4.200 4.350 0.000 0.000 0.191 100 E C 1.963 178.565 176.600 0.004 0.000 0.985 100 E CA 0.910 57.308 56.400 -0.005 0.000 0.801 100 E CB -0.040 29.666 29.700 0.010 0.000 0.750 100 E HN 0.264 nan 8.360 nan 0.000 0.452 101 I N 0.953 121.526 120.570 0.005 0.000 2.361 101 I HA -0.242 3.928 4.170 0.000 0.000 0.251 101 I C 2.230 178.357 176.117 0.017 0.000 1.133 101 I CA 0.979 62.293 61.300 0.023 0.000 1.413 101 I CB -0.187 37.834 38.000 0.034 0.000 1.073 101 I HN 0.113 nan 8.210 nan 0.000 0.424 102 T N 0.023 114.572 114.554 -0.009 0.000 2.867 102 T HA -0.135 4.215 4.350 0.000 0.000 0.268 102 T C 1.358 176.058 174.700 0.002 0.000 1.057 102 T CA 1.011 63.105 62.100 -0.011 0.000 1.136 102 T CB -0.201 68.641 68.868 -0.044 0.000 0.874 102 T HN 0.394 nan 8.240 nan 0.000 0.466 103 E N 0.488 120.687 120.200 -0.001 0.000 2.438 103 E HA 0.236 4.586 4.350 0.000 0.000 0.192 103 E C 1.400 178.010 176.600 0.017 0.000 1.110 103 E CA -0.025 56.378 56.400 0.005 0.000 0.893 103 E CB -0.302 29.399 29.700 0.001 0.000 0.990 103 E HN 0.491 nan 8.360 nan 0.000 0.490 104 G N 1.984 110.799 108.800 0.025 0.000 2.200 104 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 104 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 104 G C 0.140 175.064 174.900 0.039 0.000 0.993 104 G CA 0.754 45.875 45.100 0.036 0.000 0.701 104 G HN 0.245 nan 8.290 nan 0.000 0.524 105 K N 0.105 120.525 120.400 0.033 0.000 2.126 105 K HA 0.507 4.827 4.320 0.000 0.000 0.257 105 K C 0.425 177.049 176.600 0.040 0.000 1.007 105 K CA -0.166 56.142 56.287 0.034 0.000 0.928 105 K CB 0.672 33.187 32.500 0.024 0.000 1.013 105 K HN 0.048 nan 8.250 nan 0.000 0.473 106 T N 1.545 116.123 114.554 0.040 0.000 2.749 106 T HA 0.331 4.681 4.350 0.000 0.000 0.295 106 T C 0.038 174.734 174.700 -0.006 0.000 0.936 106 T CA -0.547 61.564 62.100 0.018 0.000 1.060 106 T CB 0.531 69.415 68.868 0.027 0.000 0.904 106 T HN 0.457 nan 8.240 nan 0.000 0.500 107 V N 3.040 122.950 119.914 -0.007 0.000 2.837 107 V HA 0.749 4.869 4.120 0.000 0.000 0.310 107 V C 0.037 176.123 176.094 -0.012 0.000 1.059 107 V CA -1.106 61.202 62.300 0.014 0.000 1.004 107 V CB 1.333 33.193 31.823 0.062 0.000 1.045 107 V HN 0.693 nan 8.190 nan 0.000 0.465 108 Q N 2.103 121.908 119.800 0.009 0.000 2.381 108 Q HA 0.632 4.972 4.340 0.000 0.000 0.263 108 Q C -1.356 174.642 176.000 -0.004 0.000 1.030 108 Q CA -0.228 55.569 55.803 -0.010 0.000 0.772 108 Q CB 1.121 29.852 28.738 -0.013 0.000 1.232 108 Q HN 0.686 nan 8.270 nan 0.000 0.476 109 I N 7.528 128.089 120.570 -0.016 0.000 2.352 109 I HA 0.303 4.473 4.170 0.000 0.000 0.290 109 I C -1.995 174.033 176.117 -0.148 0.000 1.036 109 I CA -2.079 59.173 61.300 -0.080 0.000 1.336 109 I CB 0.962 38.953 38.000 -0.016 0.000 1.407 109 I HN 0.554 nan 8.210 nan 0.000 0.497 110 P HA 0.115 nan 4.420 nan 0.000 0.272 110 P C -0.894 176.313 177.300 -0.155 0.000 1.230 110 P CA -0.130 62.857 63.100 -0.189 0.000 0.788 110 P CB 1.070 32.643 31.700 -0.212 0.000 0.949 111 V N 2.697 122.558 119.914 -0.087 0.000 2.487 111 V HA 0.226 4.346 4.120 0.000 0.000 0.298 111 V C -0.398 175.675 176.094 -0.036 0.000 1.028 111 V CA -0.622 61.648 62.300 -0.051 0.000 0.860 111 V CB 1.049 32.841 31.823 -0.052 0.000 0.991 111 V HN 0.456 nan 8.190 nan 0.000 0.427 112 Y N 3.038 123.247 120.300 -0.152 0.000 2.323 112 Y HA 0.510 5.060 4.550 0.000 0.000 0.331 112 Y C 0.032 175.768 175.900 -0.273 0.000 1.092 112 Y CA -0.459 57.509 58.100 -0.219 0.000 1.150 112 Y CB 1.497 39.798 38.460 -0.265 0.000 1.200 112 Y HN 0.759 nan 8.280 nan 0.000 0.472 113 D N 3.992 124.027 120.400 -0.608 0.000 2.414 113 D HA 0.162 4.803 4.640 0.000 0.000 0.232 113 D C -0.081 175.936 176.300 -0.471 0.000 1.070 113 D CA -0.228 53.536 54.000 -0.393 0.000 0.839 113 D CB 0.380 40.996 40.800 -0.306 0.000 1.079 113 D HN 0.438 nan 8.370 nan 0.000 0.521 114 F N 2.456 122.326 119.950 -0.134 0.000 2.365 114 F HA -0.080 4.447 4.527 0.000 0.000 0.300 114 F C 2.086 177.567 175.800 -0.531 0.000 1.090 114 F CA 0.389 58.275 58.000 -0.191 0.000 1.408 114 F CB -0.060 38.869 39.000 -0.119 0.000 1.060 114 F HN 0.346 nan 8.300 nan 0.000 0.534 115 V N -0.725 119.061 119.914 -0.214 0.000 2.255 115 V HA -0.217 3.903 4.120 0.000 0.000 0.243 115 V C 2.670 178.552 176.094 -0.353 0.000 1.038 115 V CA 2.104 64.245 62.300 -0.265 0.000 1.008 115 V CB -1.375 30.366 31.823 -0.137 0.000 0.645 115 V HN 0.388 nan 8.190 nan 0.000 0.449 116 S N -2.067 113.470 115.700 -0.272 0.000 2.481 116 S HA -0.136 4.335 4.470 0.000 0.000 0.231 116 S C 0.892 175.406 174.600 -0.144 0.000 0.996 116 S CA 0.621 58.707 58.200 -0.190 0.000 0.942 116 S CB -0.221 62.876 63.200 -0.171 0.000 0.768 116 S HN 0.684 nan 8.310 nan 0.000 0.520 117 H N 0.996 119.950 119.070 -0.194 0.000 2.819 117 H HA -0.109 4.447 4.556 0.000 0.000 0.323 117 H C 0.304 175.415 175.328 -0.362 0.000 1.243 117 H CA 0.679 56.612 56.048 -0.191 0.000 1.163 117 H CB -1.988 27.770 29.762 -0.007 0.000 1.493 117 H HN 0.802 nan 8.280 nan 0.000 0.434 118 S N -1.057 114.258 115.700 -0.641 0.000 2.703 118 S HA 0.734 5.204 4.470 0.000 0.000 0.273 118 S C -0.307 173.902 174.600 -0.652 0.000 1.178 118 S CA -1.351 56.554 58.200 -0.491 0.000 0.838 118 S CB 2.492 65.557 63.200 -0.225 0.000 1.178 118 S HN 0.282 nan 8.310 nan 0.000 0.494 119 R N 0.843 121.149 120.500 -0.323 0.000 2.368 119 R HA 0.532 4.872 4.340 0.000 0.000 0.302 119 R C -0.277 175.918 176.300 -0.175 0.000 1.002 119 R CA -0.731 55.231 56.100 -0.231 0.000 0.929 119 R CB 1.031 31.274 30.300 -0.095 0.000 1.073 119 R HN 0.514 nan 8.270 nan 0.000 0.464 120 K N 1.424 121.729 120.400 -0.158 0.000 2.149 120 K HA 0.039 4.360 4.320 0.000 0.000 0.245 120 K C 1.515 178.066 176.600 -0.082 0.000 1.024 120 K CA 0.361 56.579 56.287 -0.114 0.000 0.899 120 K CB 0.477 32.917 32.500 -0.099 0.000 1.038 120 K HN 0.734 nan 8.250 nan 0.000 0.496 121 E N 0.999 121.161 120.200 -0.064 0.000 2.216 121 E HA -0.053 4.297 4.350 0.000 0.000 0.192 121 E C 0.847 177.423 176.600 -0.041 0.000 0.988 121 E CA 1.378 57.749 56.400 -0.048 0.000 0.834 121 E CB -0.593 29.084 29.700 -0.039 0.000 0.772 121 E HN 0.690 nan 8.360 nan 0.000 0.479 122 E N 0.912 121.086 120.200 -0.043 0.000 2.257 122 E HA 0.457 4.807 4.350 0.000 0.000 0.278 122 E C 0.273 176.848 176.600 -0.041 0.000 1.049 122 E CA 0.049 56.427 56.400 -0.036 0.000 0.876 122 E CB 0.036 29.715 29.700 -0.035 0.000 1.035 122 E HN 0.615 nan 8.360 nan 0.000 0.419 123 T N -1.557 112.977 114.554 -0.034 0.000 2.887 123 T HA 0.640 4.990 4.350 0.000 0.000 0.288 123 T C -0.133 174.551 174.700 -0.028 0.000 1.021 123 T CA -0.621 61.455 62.100 -0.041 0.000 1.000 123 T CB 1.359 70.202 68.868 -0.042 0.000 1.034 123 T HN 0.402 nan 8.240 nan 0.000 0.467 124 V N 2.287 122.184 119.914 -0.028 0.000 2.644 124 V HA 0.488 4.608 4.120 0.000 0.000 0.295 124 V C 0.674 176.768 176.094 -0.000 0.000 1.053 124 V CA -0.613 61.684 62.300 -0.005 0.000 0.987 124 V CB 1.526 33.349 31.823 -0.000 0.000 1.006 124 V HN 1.121 nan 8.190 nan 0.000 0.472 125 T N 3.568 118.134 114.554 0.020 0.000 2.829 125 T HA 0.556 4.906 4.350 0.000 0.000 0.282 125 T C -0.357 174.272 174.700 -0.119 0.000 0.990 125 T CA -0.367 61.676 62.100 -0.095 0.000 1.028 125 T CB 1.401 70.140 68.868 -0.214 0.000 0.951 125 T HN 0.769 nan 8.240 nan 0.000 0.460 126 V N 1.612 121.413 119.914 -0.189 0.000 2.409 126 V HA 0.584 4.704 4.120 0.000 0.000 0.290 126 V C -1.183 174.790 176.094 -0.202 0.000 1.017 126 V CA -1.171 61.062 62.300 -0.112 0.000 0.841 126 V CB 0.041 31.894 31.823 0.050 0.000 1.003 126 V HN 0.714 nan 8.190 nan 0.000 0.426 127 Y N 4.443 124.714 120.300 -0.049 0.000 2.336 127 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 127 Y C -1.818 174.074 175.900 -0.014 0.000 1.211 127 Y CA -1.885 56.175 58.100 -0.067 0.000 1.346 127 Y CB 0.230 38.594 38.460 -0.159 0.000 1.271 127 Y HN 0.496 nan 8.280 nan 0.000 0.538 128 P HA 0.056 nan 4.420 nan 0.000 0.255 128 P C -0.949 176.411 177.300 0.100 0.000 1.173 128 P CA 0.487 63.651 63.100 0.106 0.000 0.780 128 P CB 0.173 31.925 31.700 0.087 0.000 0.758 129 A N 3.426 126.307 122.820 0.101 0.000 2.330 129 A HA 0.344 4.664 4.320 0.000 0.000 0.329 129 A C 1.080 178.723 177.584 0.098 0.000 1.135 129 A CA -0.582 51.513 52.037 0.097 0.000 0.817 129 A CB 0.794 19.861 19.000 0.110 0.000 1.269 129 A HN 0.423 nan 8.150 nan 0.000 0.469 130 D N -0.281 120.173 120.400 0.090 0.000 2.117 130 D HA -0.021 4.619 4.640 0.000 0.000 0.198 130 D C 0.248 176.637 176.300 0.149 0.000 0.982 130 D CA 1.690 55.748 54.000 0.097 0.000 0.828 130 D CB 0.042 40.880 40.800 0.063 0.000 0.967 130 D HN 0.222 nan 8.370 nan 0.000 0.464 131 V N 1.605 121.610 119.914 0.151 0.000 2.448 131 V HA 0.322 4.442 4.120 0.000 0.000 0.295 131 V C -0.020 176.184 176.094 0.182 0.000 1.025 131 V CA -0.718 61.707 62.300 0.208 0.000 0.859 131 V CB 2.512 34.452 31.823 0.194 0.000 0.988 131 V HN -0.223 nan 8.190 nan 0.000 0.431 132 V N 6.139 126.171 119.914 0.197 0.000 2.487 132 V HA 0.477 4.597 4.120 0.000 0.000 0.298 132 V C -0.368 175.834 176.094 0.180 0.000 1.028 132 V CA -0.491 61.916 62.300 0.178 0.000 0.860 132 V CB 1.863 33.792 31.823 0.177 0.000 0.991 132 V HN 0.671 nan 8.190 nan 0.000 0.427 133 L N 5.464 126.779 121.223 0.152 0.000 2.264 133 L HA 0.483 4.823 4.340 0.000 0.000 0.287 133 L C -0.723 176.213 176.870 0.111 0.000 1.039 133 L CA -0.213 54.690 54.840 0.106 0.000 0.829 133 L CB 0.884 42.982 42.059 0.065 0.000 1.211 133 L HN 0.562 nan 8.230 nan 0.000 0.427 134 F N 4.579 124.496 119.950 -0.056 0.000 2.391 134 F HA 0.350 4.877 4.527 0.000 0.000 0.359 134 F C 0.240 175.929 175.800 -0.186 0.000 1.122 134 F CA -0.211 57.752 58.000 -0.063 0.000 1.120 134 F CB 0.743 39.778 39.000 0.058 0.000 1.142 134 F HN 0.402 nan 8.300 nan 0.000 0.483 135 E N 4.802 124.604 120.200 -0.662 0.000 2.238 135 E HA 0.708 5.058 4.350 0.000 0.000 0.267 135 E C -1.027 175.193 176.600 -0.634 0.000 0.887 135 E CA -0.734 55.345 56.400 -0.536 0.000 0.769 135 E CB 1.872 31.394 29.700 -0.297 0.000 1.187 135 E HN 0.893 nan 8.360 nan 0.000 0.416 136 G N 2.568 111.074 108.800 -0.491 0.000 2.355 136 G HA2 0.147 4.107 3.960 0.000 0.000 0.296 136 G HA3 0.147 4.107 3.960 0.000 0.000 0.296 136 G C 0.612 175.307 174.900 -0.341 0.000 1.507 136 G CA -0.198 44.669 45.100 -0.389 0.000 0.823 136 G HN 0.551 nan 8.290 nan 0.000 0.569 137 I N -1.758 118.666 120.570 -0.243 0.000 2.756 137 I HA 0.222 4.392 4.170 0.000 0.000 0.262 137 I C 0.811 176.792 176.117 -0.227 0.000 1.225 137 I CA 1.113 62.308 61.300 -0.174 0.000 1.472 137 I CB -0.140 37.847 38.000 -0.022 0.000 1.094 137 I HN 0.202 nan 8.210 nan 0.000 0.454 138 L N 0.997 121.997 121.223 -0.371 0.000 3.288 138 L HA 0.458 4.798 4.340 0.000 0.000 0.293 138 L C 2.035 178.809 176.870 -0.160 0.000 1.294 138 L CA -0.057 54.614 54.840 -0.281 0.000 1.006 138 L CB 0.549 42.299 42.059 -0.515 0.000 1.407 138 L HN 0.150 nan 8.230 nan 0.000 0.592 139 A N 0.204 122.868 122.820 -0.261 0.000 2.024 139 A HA -0.128 4.192 4.320 0.000 0.000 0.220 139 A C 1.400 179.062 177.584 0.130 0.000 1.164 139 A CA 1.673 53.640 52.037 -0.116 0.000 0.643 139 A CB -0.311 18.390 19.000 -0.498 0.000 0.806 139 A HN 0.413 nan 8.150 nan 0.000 0.451 140 F N -3.221 116.879 119.950 0.250 0.000 2.653 140 F HA 0.258 4.785 4.527 0.000 0.000 0.304 140 F C 1.336 177.243 175.800 0.178 0.000 1.092 140 F CA -1.366 56.773 58.000 0.232 0.000 1.279 140 F CB -1.009 38.170 39.000 0.300 0.000 1.044 140 F HN 0.327 nan 8.300 nan 0.000 0.564 141 Y N 0.891 121.299 120.300 0.181 0.000 2.224 141 Y HA -0.018 4.532 4.550 0.000 0.000 0.289 141 Y C 0.935 176.876 175.900 0.067 0.000 1.146 141 Y CA 0.738 58.912 58.100 0.123 0.000 1.182 141 Y CB -0.005 38.468 38.460 0.021 0.000 0.983 141 Y HN -0.171 nan 8.280 nan 0.000 0.524 142 S N 1.780 117.496 115.700 0.027 0.000 2.429 142 S HA 0.077 4.547 4.470 0.000 0.000 0.302 142 S C 0.842 175.362 174.600 -0.132 0.000 1.115 142 S CA -0.718 57.429 58.200 -0.087 0.000 1.095 142 S CB 1.551 64.744 63.200 -0.012 0.000 0.987 142 S HN 0.409 nan 8.310 nan 0.000 0.474 143 Q N 3.149 122.836 119.800 -0.187 0.000 2.118 143 Q HA -0.271 4.069 4.340 0.000 0.000 0.211 143 Q C 1.112 176.999 176.000 -0.188 0.000 0.998 143 Q CA 2.149 57.826 55.803 -0.211 0.000 0.872 143 Q CB -0.127 28.505 28.738 -0.176 0.000 0.925 143 Q HN 0.814 nan 8.270 nan 0.000 0.414 144 E N -0.526 119.579 120.200 -0.159 0.000 2.038 144 E HA -0.165 4.185 4.350 0.000 0.000 0.195 144 E C 2.186 178.639 176.600 -0.245 0.000 1.000 144 E CA 1.664 57.960 56.400 -0.172 0.000 0.803 144 E CB -0.099 29.520 29.700 -0.135 0.000 0.750 144 E HN 0.170 nan 8.360 nan 0.000 0.448 145 V N 1.108 120.873 119.914 -0.247 0.000 2.287 145 V HA -0.299 3.821 4.120 0.000 0.000 0.248 145 V C 2.467 178.224 176.094 -0.561 0.000 1.053 145 V CA 2.067 64.134 62.300 -0.388 0.000 1.027 145 V CB -0.509 31.163 31.823 -0.251 0.000 0.646 145 V HN 0.252 nan 8.190 nan 0.000 0.447 146 R N 0.228 120.581 120.500 -0.244 0.000 2.094 146 R HA -0.226 4.114 4.340 0.000 0.000 0.239 146 R C 1.890 178.051 176.300 -0.232 0.000 1.137 146 R CA 2.305 58.357 56.100 -0.081 0.000 0.943 146 R CB -0.536 29.702 30.300 -0.104 0.000 0.850 146 R HN 0.504 nan 8.270 nan 0.000 0.433 147 D N 0.587 120.829 120.400 -0.263 0.000 2.384 147 D HA -0.105 4.535 4.640 0.000 0.000 0.222 147 D C 1.688 177.831 176.300 -0.261 0.000 0.976 147 D CA 0.675 54.543 54.000 -0.220 0.000 0.915 147 D CB 0.052 40.742 40.800 -0.182 0.000 0.896 147 D HN 0.389 nan 8.370 nan 0.000 0.523 148 L N -0.546 120.408 121.223 -0.448 0.000 2.418 148 L HA 0.041 4.381 4.340 0.000 0.000 0.218 148 L C 0.337 176.974 176.870 -0.389 0.000 1.125 148 L CA 0.180 54.743 54.840 -0.461 0.000 0.835 148 L CB -0.161 41.530 42.059 -0.614 0.000 0.953 148 L HN -0.139 nan 8.230 nan 0.000 0.454 149 F N 0.377 120.258 119.950 -0.114 0.000 2.410 149 F HA 0.180 4.707 4.527 0.000 0.000 0.348 149 F C 1.437 177.131 175.800 -0.176 0.000 1.106 149 F CA -0.522 57.403 58.000 -0.126 0.000 1.163 149 F CB 0.605 39.593 39.000 -0.020 0.000 1.129 149 F HN -0.107 nan 8.300 nan 0.000 0.516 150 Q N 2.049 121.783 119.800 -0.110 0.000 2.392 150 Q HA 0.201 4.541 4.340 0.000 0.000 0.203 150 Q C 0.005 175.942 176.000 -0.106 0.000 0.917 150 Q CA 0.458 56.144 55.803 -0.196 0.000 0.939 150 Q CB 0.659 29.121 28.738 -0.461 0.000 1.063 150 Q HN 0.654 nan 8.270 nan 0.000 0.516 151 M N 0.668 120.223 119.600 -0.075 0.000 2.255 151 M HA 0.344 4.825 4.480 0.000 0.000 0.275 151 M C -2.003 174.301 176.300 0.006 0.000 1.050 151 M CA -0.602 54.702 55.300 0.007 0.000 0.978 151 M CB 1.670 34.325 32.600 0.091 0.000 1.761 151 M HN -0.317 nan 8.290 nan 0.000 0.479 152 K N 4.774 125.155 120.400 -0.032 0.000 2.293 152 K HA 0.668 4.988 4.320 0.000 0.000 0.267 152 K C -1.448 175.182 176.600 0.050 0.000 1.010 152 K CA -0.015 56.211 56.287 -0.102 0.000 0.875 152 K CB 1.250 33.467 32.500 -0.470 0.000 1.106 152 K HN 0.626 nan 8.250 nan 0.000 0.450 153 L N 3.793 125.165 121.223 0.248 0.000 2.329 153 L HA 0.571 4.911 4.340 0.000 0.000 0.279 153 L C -0.919 176.192 176.870 0.402 0.000 1.014 153 L CA -1.040 53.945 54.840 0.241 0.000 0.814 153 L CB 1.069 43.204 42.059 0.126 0.000 1.257 153 L HN 0.492 nan 8.230 nan 0.000 0.424 154 F N 3.061 123.131 119.950 0.199 0.000 2.499 154 F HA 0.487 5.014 4.527 0.000 0.000 0.333 154 F C -0.512 175.356 175.800 0.113 0.000 1.138 154 F CA -0.700 57.420 58.000 0.200 0.000 0.945 154 F CB 1.576 40.723 39.000 0.245 0.000 1.181 154 F HN 0.020 nan 8.300 nan 0.000 0.435 155 V N 5.018 124.853 119.914 -0.133 0.000 2.389 155 V HA 0.148 4.269 4.120 0.000 0.000 0.264 155 V C -0.568 175.550 176.094 0.040 0.000 1.049 155 V CA -0.309 61.975 62.300 -0.027 0.000 0.932 155 V CB 0.830 32.590 31.823 -0.105 0.000 1.011 155 V HN 0.615 nan 8.190 nan 0.000 0.475 156 D N 3.845 124.415 120.400 0.283 0.000 2.427 156 D HA 0.428 5.068 4.640 0.000 0.000 0.226 156 D C -0.273 176.140 176.300 0.188 0.000 1.076 156 D CA 0.036 54.259 54.000 0.373 0.000 0.849 156 D CB 1.072 42.110 40.800 0.398 0.000 1.052 156 D HN 0.539 nan 8.370 nan 0.000 0.515 157 T N 3.124 117.763 114.554 0.142 0.000 2.841 157 T HA 0.262 4.612 4.350 0.000 0.000 0.283 157 T C -0.653 174.081 174.700 0.055 0.000 1.000 157 T CA -0.910 61.229 62.100 0.065 0.000 0.977 157 T CB 1.221 70.096 68.868 0.013 0.000 0.979 157 T HN 0.208 nan 8.240 nan 0.000 0.446 158 D N 1.742 122.167 120.400 0.042 0.000 2.472 158 D HA 0.156 4.796 4.640 0.000 0.000 0.237 158 D C 1.347 177.638 176.300 -0.015 0.000 1.141 158 D CA -0.039 53.981 54.000 0.034 0.000 0.875 158 D CB 0.783 41.600 40.800 0.027 0.000 1.192 158 D HN 0.625 nan 8.370 nan 0.000 0.450 159 A N 2.985 125.798 122.820 -0.011 0.000 1.986 159 A HA -0.258 4.062 4.320 0.000 0.000 0.220 159 A C 1.742 179.295 177.584 -0.052 0.000 1.171 159 A CA 1.608 53.617 52.037 -0.048 0.000 0.640 159 A CB -0.231 18.795 19.000 0.044 0.000 0.811 159 A HN 0.543 nan 8.150 nan 0.000 0.451 160 D N -0.417 119.965 120.400 -0.029 0.000 2.137 160 D HA -0.124 4.516 4.640 0.000 0.000 0.193 160 D C 2.158 178.416 176.300 -0.071 0.000 0.993 160 D CA 2.261 56.236 54.000 -0.042 0.000 0.846 160 D CB -0.663 40.126 40.800 -0.018 0.000 0.990 160 D HN 0.388 nan 8.370 nan 0.000 0.448 161 T N 0.352 114.875 114.554 -0.052 0.000 2.699 161 T HA -0.185 4.165 4.350 0.000 0.000 0.268 161 T C 2.088 176.740 174.700 -0.081 0.000 1.036 161 T CA 1.468 63.535 62.100 -0.054 0.000 1.147 161 T CB -0.206 68.642 68.868 -0.033 0.000 0.862 161 T HN 0.090 nan 8.240 nan 0.000 0.446 162 R N 0.324 120.767 120.500 -0.094 0.000 2.080 162 R HA 0.020 4.360 4.340 0.000 0.000 0.236 162 R C 2.490 178.689 176.300 -0.167 0.000 1.137 162 R CA 1.194 57.221 56.100 -0.121 0.000 0.943 162 R CB -0.621 29.587 30.300 -0.153 0.000 0.846 162 R HN 0.305 nan 8.270 nan 0.000 0.431 163 L N 0.020 121.098 121.223 -0.243 0.000 2.046 163 L HA -0.212 4.129 4.340 0.000 0.000 0.208 163 L C 2.292 179.012 176.870 -0.251 0.000 1.077 163 L CA 1.688 56.286 54.840 -0.404 0.000 0.747 163 L CB -0.452 41.276 42.059 -0.551 0.000 0.896 163 L HN 0.308 nan 8.230 nan 0.000 0.432 164 S N -0.153 115.447 115.700 -0.167 0.000 2.359 164 S HA -0.247 4.223 4.470 0.000 0.000 0.224 164 S C 1.990 176.532 174.600 -0.096 0.000 1.035 164 S CA 1.547 59.679 58.200 -0.113 0.000 1.018 164 S CB -0.117 63.035 63.200 -0.080 0.000 0.876 164 S HN 0.460 nan 8.310 nan 0.000 0.448 165 R N 0.308 120.754 120.500 -0.090 0.000 2.092 165 R HA 0.030 4.370 4.340 0.000 0.000 0.231 165 R C 2.747 179.005 176.300 -0.071 0.000 1.119 165 R CA 1.292 57.351 56.100 -0.069 0.000 0.970 165 R CB -0.345 29.919 30.300 -0.060 0.000 0.864 165 R HN 0.375 nan 8.270 nan 0.000 0.440 166 R N 0.838 121.281 120.500 -0.094 0.000 2.083 166 R HA -0.139 4.201 4.340 0.000 0.000 0.237 166 R C 2.080 178.338 176.300 -0.070 0.000 1.137 166 R CA 1.638 57.691 56.100 -0.079 0.000 0.951 166 R CB -0.237 29.999 30.300 -0.107 0.000 0.851 166 R HN 0.065 nan 8.270 nan 0.000 0.434 167 V N 1.251 121.109 119.914 -0.093 0.000 2.295 167 V HA -0.261 3.860 4.120 0.000 0.000 0.246 167 V C 2.343 178.408 176.094 -0.049 0.000 1.049 167 V CA 1.373 63.631 62.300 -0.070 0.000 1.024 167 V CB -0.479 31.294 31.823 -0.083 0.000 0.648 167 V HN 0.266 nan 8.190 nan 0.000 0.447 168 L N 0.599 121.793 121.223 -0.050 0.000 1.994 168 L HA -0.164 4.176 4.340 0.000 0.000 0.208 168 L C 2.761 179.613 176.870 -0.031 0.000 1.071 168 L CA 2.395 57.213 54.840 -0.037 0.000 0.745 168 L CB -1.306 40.731 42.059 -0.036 0.000 0.892 168 L HN 0.499 nan 8.230 nan 0.000 0.431 169 R N -1.018 119.463 120.500 -0.033 0.000 2.092 169 R HA -0.145 4.195 4.340 0.000 0.000 0.231 169 R C 1.743 178.027 176.300 -0.026 0.000 1.119 169 R CA 1.729 57.813 56.100 -0.027 0.000 0.970 169 R CB -0.821 29.464 30.300 -0.026 0.000 0.864 169 R HN 0.221 nan 8.270 nan 0.000 0.440 170 D N 1.408 121.791 120.400 -0.028 0.000 2.084 170 D HA -0.126 4.514 4.640 0.000 0.000 0.194 170 D C 2.028 178.313 176.300 -0.024 0.000 0.990 170 D CA 2.073 56.058 54.000 -0.026 0.000 0.826 170 D CB -0.108 40.679 40.800 -0.022 0.000 0.971 170 D HN 0.469 nan 8.370 nan 0.000 0.453 171 I N -1.229 119.328 120.570 -0.023 0.000 2.142 171 I HA -0.237 3.933 4.170 0.000 0.000 0.240 171 I C 2.100 178.206 176.117 -0.019 0.000 1.078 171 I CA 1.147 62.435 61.300 -0.019 0.000 1.343 171 I CB -0.622 37.367 38.000 -0.018 0.000 1.046 171 I HN -0.175 nan 8.210 nan 0.000 0.405 172 S N 0.876 116.565 115.700 -0.019 0.000 2.365 172 S HA -0.230 4.240 4.470 0.000 0.000 0.221 172 S C 2.360 176.950 174.600 -0.018 0.000 1.037 172 S CA 2.360 60.549 58.200 -0.017 0.000 1.060 172 S CB -0.826 62.364 63.200 -0.017 0.000 0.974 172 S HN 0.789 nan 8.310 nan 0.000 0.427 173 E N 0.719 120.907 120.200 -0.019 0.000 2.140 173 E HA 0.115 4.465 4.350 0.000 0.000 0.191 173 E C 2.024 178.609 176.600 -0.025 0.000 0.973 173 E CA 1.125 57.513 56.400 -0.020 0.000 0.829 173 E CB -1.044 28.645 29.700 -0.018 0.000 0.781 173 E HN 0.591 nan 8.360 nan 0.000 0.466 174 R N -0.068 120.415 120.500 -0.029 0.000 2.299 174 R HA 0.394 4.734 4.340 0.000 0.000 0.197 174 R C 2.403 178.684 176.300 -0.032 0.000 0.971 174 R CA 1.251 57.329 56.100 -0.037 0.000 1.030 174 R CB -1.245 29.029 30.300 -0.043 0.000 0.932 174 R HN 1.416 nan 8.270 nan 0.000 0.477 175 G N -1.722 107.063 108.800 -0.025 0.000 2.225 175 G HA2 -0.142 3.818 3.960 0.000 0.000 0.272 175 G HA3 -0.142 3.818 3.960 0.000 0.000 0.272 175 G C 0.691 175.580 174.900 -0.019 0.000 0.996 175 G CA 1.387 46.475 45.100 -0.020 0.000 0.710 175 G HN 1.207 nan 8.290 nan 0.000 0.522 176 R N 0.003 120.492 120.500 -0.020 0.000 2.577 176 R HA 0.627 4.967 4.340 0.000 0.000 0.269 176 R C 0.490 176.785 176.300 -0.008 0.000 1.084 176 R CA 0.485 56.576 56.100 -0.014 0.000 1.163 176 R CB 0.143 30.435 30.300 -0.014 0.000 1.100 176 R HN 0.960 nan 8.270 nan 0.000 0.547 177 D N -0.706 119.693 120.400 -0.002 0.000 2.268 177 D HA 0.270 4.910 4.640 0.000 0.000 0.249 177 D C 0.871 177.173 176.300 0.004 0.000 1.008 177 D CA -0.796 53.204 54.000 0.000 0.000 0.939 177 D CB 0.982 41.784 40.800 0.003 0.000 1.170 177 D HN 0.230 nan 8.370 nan 0.000 0.468 178 L N 0.761 121.985 121.223 0.001 0.000 1.997 178 L HA -0.210 4.131 4.340 0.000 0.000 0.216 178 L C 2.096 178.974 176.870 0.013 0.000 1.074 178 L CA 1.935 56.776 54.840 0.001 0.000 0.763 178 L CB -0.981 41.076 42.059 -0.003 0.000 0.890 178 L HN 0.598 nan 8.230 nan 0.000 0.434 179 E N -1.073 119.137 120.200 0.017 0.000 2.118 179 E HA -0.275 4.075 4.350 0.000 0.000 0.195 179 E C 2.089 178.713 176.600 0.040 0.000 0.992 179 E CA 1.425 57.841 56.400 0.026 0.000 0.804 179 E CB -0.171 29.542 29.700 0.022 0.000 0.741 179 E HN 0.680 nan 8.360 nan 0.000 0.458 180 Q N 0.387 120.210 119.800 0.038 0.000 2.020 180 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 180 Q C 2.439 178.480 176.000 0.068 0.000 0.974 180 Q CA 0.886 56.719 55.803 0.051 0.000 0.829 180 Q CB -0.091 28.669 28.738 0.036 0.000 0.894 180 Q HN 0.266 nan 8.270 nan 0.000 0.433 181 I N 0.858 121.457 120.570 0.049 0.000 2.091 181 I HA -0.347 3.824 4.170 0.000 0.000 0.239 181 I C 2.231 178.408 176.117 0.099 0.000 1.061 181 I CA 1.392 62.726 61.300 0.058 0.000 1.317 181 I CB -0.417 37.593 38.000 0.018 0.000 1.031 181 I HN 0.205 nan 8.210 nan 0.000 0.401 182 L N -0.391 120.876 121.223 0.074 0.000 2.083 182 L HA -0.208 4.132 4.340 0.000 0.000 0.209 182 L C 2.708 179.667 176.870 0.147 0.000 1.083 182 L CA 1.333 56.234 54.840 0.103 0.000 0.752 182 L CB -0.672 41.418 42.059 0.050 0.000 0.899 182 L HN 0.243 nan 8.230 nan 0.000 0.433 183 S N -0.778 114.987 115.700 0.109 0.000 2.383 183 S HA -0.232 4.239 4.470 0.000 0.000 0.227 183 S C 1.999 176.675 174.600 0.127 0.000 1.026 183 S CA 1.291 59.548 58.200 0.095 0.000 0.981 183 S CB -0.073 63.173 63.200 0.077 0.000 0.818 183 S HN 0.443 nan 8.310 nan 0.000 0.472 184 Q N -1.064 118.851 119.800 0.190 0.000 2.123 184 Q HA -0.143 4.197 4.340 0.000 0.000 0.199 184 Q C 1.879 178.040 176.000 0.269 0.000 0.966 184 Q CA 1.346 57.328 55.803 0.298 0.000 0.845 184 Q CB -0.284 28.607 28.738 0.255 0.000 0.907 184 Q HN 0.758 nan 8.270 nan 0.000 0.439 185 Y N 0.832 121.197 120.300 0.109 0.000 2.145 185 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 185 Y C 1.903 177.835 175.900 0.054 0.000 1.145 185 Y CA 1.446 59.595 58.100 0.081 0.000 1.148 185 Y CB -0.096 38.388 38.460 0.040 0.000 0.981 185 Y HN 0.129 nan 8.280 nan 0.000 0.507 186 I N -0.469 120.131 120.570 0.051 0.000 2.202 186 I HA -0.260 3.910 4.170 0.000 0.000 0.242 186 I C 2.226 178.241 176.117 -0.170 0.000 1.091 186 I CA 1.905 63.171 61.300 -0.058 0.000 1.368 186 I CB -1.758 36.257 38.000 0.024 0.000 1.058 186 I HN 0.231 nan 8.210 nan 0.000 0.410 187 T N 0.757 115.180 114.554 -0.217 0.000 2.812 187 T HA -0.063 4.287 4.350 0.000 0.000 0.264 187 T C 1.617 175.904 174.700 -0.688 0.000 1.042 187 T CA 1.528 63.315 62.100 -0.522 0.000 1.140 187 T CB -0.144 68.235 68.868 -0.814 0.000 0.870 187 T HN 0.132 nan 8.240 nan 0.000 0.445 188 F N -0.256 119.683 119.950 -0.018 0.000 2.537 188 F HA 0.277 4.804 4.527 0.000 0.000 0.277 188 F C 2.265 178.059 175.800 -0.010 0.000 1.013 188 F CA -0.217 57.786 58.000 0.004 0.000 1.332 188 F CB -0.717 38.308 39.000 0.040 0.000 1.108 188 F HN -0.140 nan 8.300 nan 0.000 0.679 189 V N 1.088 121.066 119.914 0.107 0.000 2.223 189 V HA -0.307 3.813 4.120 0.000 0.000 0.244 189 V C 2.433 178.469 176.094 -0.097 0.000 1.045 189 V CA 2.323 64.634 62.300 0.018 0.000 1.000 189 V CB -0.778 31.042 31.823 -0.005 0.000 0.635 189 V HN 0.259 nan 8.190 nan 0.000 0.445 190 K N 0.619 120.733 120.400 -0.477 0.000 2.020 190 K HA -0.214 4.106 4.320 0.000 0.000 0.212 190 K C -0.059 176.521 176.600 -0.033 0.000 1.050 190 K CA 2.289 58.378 56.287 -0.330 0.000 0.929 190 K CB -1.236 30.950 32.500 -0.524 0.000 0.714 190 K HN 0.397 nan 8.250 nan 0.000 0.443 191 P HA -0.127 nan 4.420 nan 0.000 0.215 191 P C 0.943 178.273 177.300 0.051 0.000 1.157 191 P CA 2.000 65.095 63.100 -0.008 0.000 0.868 191 P CB -0.078 31.609 31.700 -0.022 0.000 0.788 192 A N -1.272 121.645 122.820 0.161 0.000 1.933 192 A HA -0.190 4.130 4.320 0.000 0.000 0.218 192 A C 2.111 179.850 177.584 0.259 0.000 1.175 192 A CA 1.298 53.525 52.037 0.317 0.000 0.628 192 A CB -1.834 17.372 19.000 0.344 0.000 0.814 192 A HN 0.168 nan 8.150 nan 0.000 0.444 193 F N 0.796 120.800 119.950 0.090 0.000 2.146 193 F HA -0.102 4.425 4.527 0.000 0.000 0.298 193 F C 2.088 177.923 175.800 0.058 0.000 1.096 193 F CA 2.109 60.162 58.000 0.088 0.000 1.275 193 F CB -0.186 38.858 39.000 0.073 0.000 1.008 193 F HN 0.335 nan 8.300 nan 0.000 0.480 194 E N -0.187 120.002 120.200 -0.018 0.000 2.107 194 E HA -0.213 4.137 4.350 0.000 0.000 0.191 194 E C 2.115 178.566 176.600 -0.248 0.000 0.982 194 E CA 1.217 57.534 56.400 -0.139 0.000 0.809 194 E CB -0.190 29.511 29.700 0.001 0.000 0.756 194 E HN 0.586 nan 8.360 nan 0.000 0.459 195 E N -0.442 119.569 120.200 -0.316 0.000 2.072 195 E HA -0.135 4.215 4.350 0.000 0.000 0.190 195 E C 1.237 177.414 176.600 -0.705 0.000 0.982 195 E CA 0.999 57.036 56.400 -0.605 0.000 0.803 195 E CB 0.146 29.282 29.700 -0.939 0.000 0.755 195 E HN 0.171 nan 8.360 nan 0.000 0.453 196 F N -0.896 118.986 119.950 -0.112 0.000 2.514 196 F HA 0.126 4.653 4.527 0.000 0.000 0.281 196 F C 2.281 178.033 175.800 -0.080 0.000 1.060 196 F CA -0.046 57.889 58.000 -0.110 0.000 1.397 196 F CB -0.661 38.151 39.000 -0.313 0.000 1.129 196 F HN 0.213 nan 8.300 nan 0.000 0.620 197 C N 0.776 120.063 119.300 -0.022 0.000 2.675 197 C HA 0.018 4.478 4.460 0.000 0.000 0.285 197 C C 2.711 177.628 174.990 -0.123 0.000 1.282 197 C CA 0.455 59.432 59.018 -0.069 0.000 1.708 197 C CB -1.113 26.545 27.740 -0.136 0.000 2.134 197 C HN 0.504 nan 8.230 nan 0.000 0.494 198 L N 1.263 122.158 121.223 -0.547 0.000 2.034 198 L HA -0.156 4.185 4.340 0.000 0.000 0.217 198 L C -0.530 176.214 176.870 -0.210 0.000 1.077 198 L CA 2.485 57.088 54.840 -0.395 0.000 0.769 198 L CB -1.763 40.006 42.059 -0.484 0.000 0.890 198 L HN 0.317 nan 8.230 nan 0.000 0.435 199 P HA -0.126 nan 4.420 nan 0.000 0.225 199 P C 1.344 178.574 177.300 -0.116 0.000 1.148 199 P CA 1.598 64.620 63.100 -0.129 0.000 0.779 199 P CB -0.184 31.468 31.700 -0.081 0.000 0.780 200 T N -3.855 110.723 114.554 0.040 0.000 3.113 200 T HA 0.023 4.373 4.350 0.000 0.000 0.256 200 T C 1.701 176.473 174.700 0.121 0.000 1.131 200 T CA 0.285 62.509 62.100 0.207 0.000 1.074 200 T CB -0.508 68.675 68.868 0.526 0.000 0.944 200 T HN 0.077 nan 8.240 nan 0.000 0.516 201 K N 2.353 122.632 120.400 -0.201 0.000 2.152 201 K HA -0.157 4.163 4.320 0.000 0.000 0.206 201 K C 2.302 178.689 176.600 -0.355 0.000 1.048 201 K CA 1.480 57.403 56.287 -0.606 0.000 0.933 201 K CB -0.229 31.578 32.500 -1.156 0.000 0.721 201 K HN 0.608 nan 8.250 nan 0.000 0.447 202 K N -0.552 119.619 120.400 -0.383 0.000 2.520 202 K HA -0.174 4.146 4.320 0.000 0.000 0.197 202 K C 0.516 176.912 176.600 -0.340 0.000 1.043 202 K CA 1.242 57.303 56.287 -0.378 0.000 0.944 202 K CB -0.135 32.097 32.500 -0.446 0.000 0.770 202 K HN 0.229 nan 8.250 nan 0.000 0.480 203 Y N 1.115 121.337 120.300 -0.130 0.000 2.457 203 Y HA 0.337 4.887 4.550 0.000 0.000 0.263 203 Y C 1.042 176.750 175.900 -0.319 0.000 1.164 203 Y CA -0.609 57.368 58.100 -0.205 0.000 1.274 203 Y CB 0.052 38.376 38.460 -0.227 0.000 1.097 203 Y HN 0.111 nan 8.280 nan 0.000 0.523 204 A N 0.429 123.178 122.820 -0.118 0.000 2.425 204 A HA 0.154 4.474 4.320 0.000 0.000 0.249 204 A C 0.800 178.346 177.584 -0.062 0.000 1.084 204 A CA -0.200 51.776 52.037 -0.102 0.000 0.781 204 A CB 0.308 19.355 19.000 0.078 0.000 1.019 204 A HN 0.294 nan 8.150 nan 0.000 0.490 205 D N 0.489 120.859 120.400 -0.051 0.000 2.183 205 D HA 0.084 4.724 4.640 0.000 0.000 0.205 205 D C 0.138 176.437 176.300 -0.001 0.000 0.962 205 D CA 1.375 55.360 54.000 -0.025 0.000 0.849 205 D CB 0.172 40.960 40.800 -0.019 0.000 0.978 205 D HN 0.253 nan 8.370 nan 0.000 0.488 206 V N 1.452 121.381 119.914 0.024 0.000 2.709 206 V HA 0.364 4.484 4.120 0.000 0.000 0.308 206 V C -0.245 175.904 176.094 0.091 0.000 1.062 206 V CA -0.761 61.563 62.300 0.041 0.000 0.901 206 V CB 2.858 34.698 31.823 0.028 0.000 1.003 206 V HN -0.096 nan 8.190 nan 0.000 0.425 207 I N 4.876 125.498 120.570 0.088 0.000 2.354 207 I HA 0.472 4.643 4.170 0.000 0.000 0.292 207 I C -0.583 175.605 176.117 0.118 0.000 0.989 207 I CA -0.368 61.017 61.300 0.141 0.000 1.188 207 I CB 1.629 39.690 38.000 0.101 0.000 1.342 207 I HN 0.438 nan 8.210 nan 0.000 0.457 208 I N 8.962 129.617 120.570 0.140 0.000 2.337 208 I HA 0.284 4.454 4.170 0.000 0.000 0.285 208 I C -2.089 174.088 176.117 0.099 0.000 1.041 208 I CA -1.827 59.530 61.300 0.094 0.000 1.199 208 I CB 1.220 39.262 38.000 0.071 0.000 1.370 208 I HN 0.258 nan 8.210 nan 0.000 0.470 209 P HA 0.269 nan 4.420 nan 0.000 0.274 209 P C 0.093 177.425 177.300 0.053 0.000 1.246 209 P CA 0.013 63.161 63.100 0.079 0.000 0.795 209 P CB 1.214 32.953 31.700 0.065 0.000 1.006 210 R N -0.595 119.934 120.500 0.047 0.000 1.706 210 R HA -0.266 4.074 4.340 0.000 0.000 0.091 210 R C 1.145 177.453 176.300 0.013 0.000 0.932 210 R CA 2.024 58.139 56.100 0.026 0.000 1.944 210 R CB -2.321 27.991 30.300 0.021 0.000 0.506 210 R HN 0.956 nan 8.270 nan 0.000 0.707 211 G N -2.338 106.471 108.800 0.015 0.000 2.265 211 G HA2 0.203 4.163 3.960 0.000 0.000 0.246 211 G HA3 0.203 4.163 3.960 0.000 0.000 0.246 211 G C 0.277 175.179 174.900 0.004 0.000 1.299 211 G CA 0.275 45.376 45.100 0.002 0.000 1.117 211 G HN 0.772 nan 8.290 nan 0.000 0.485 212 A N -0.657 122.161 122.820 -0.003 0.000 2.194 212 A HA 0.096 4.416 4.320 0.000 0.000 0.220 212 A C 1.600 179.186 177.584 0.004 0.000 1.162 212 A CA 2.482 54.519 52.037 0.000 0.000 0.674 212 A CB -0.353 18.645 19.000 -0.004 0.000 0.789 212 A HN 0.530 nan 8.150 nan 0.000 0.470 213 D N -0.568 119.834 120.400 0.004 0.000 2.339 213 D HA -0.014 4.627 4.640 0.000 0.000 0.217 213 D C 0.187 176.492 176.300 0.010 0.000 1.050 213 D CA 0.067 54.070 54.000 0.006 0.000 0.856 213 D CB -0.109 40.693 40.800 0.003 0.000 0.922 213 D HN 0.280 nan 8.370 nan 0.000 0.518 214 N N 1.752 120.459 118.700 0.013 0.000 3.124 214 N HA 0.061 4.801 4.740 0.000 0.000 0.284 214 N C 1.380 176.901 175.510 0.017 0.000 1.209 214 N CA -0.089 52.971 53.050 0.017 0.000 1.149 214 N CB -0.012 38.488 38.487 0.022 0.000 1.434 214 N HN 0.151 nan 8.380 nan 0.000 0.529 215 L N 0.629 121.862 121.223 0.015 0.000 2.042 215 L HA -0.191 4.149 4.340 0.000 0.000 0.210 215 L C 2.030 178.911 176.870 0.019 0.000 1.076 215 L CA 0.954 55.804 54.840 0.016 0.000 0.749 215 L CB -0.403 41.664 42.059 0.014 0.000 0.893 215 L HN 0.226 nan 8.230 nan 0.000 0.432 216 V N 0.307 120.232 119.914 0.018 0.000 2.332 216 V HA -0.335 3.785 4.120 0.000 0.000 0.248 216 V C 2.763 178.871 176.094 0.023 0.000 1.055 216 V CA 1.986 64.298 62.300 0.020 0.000 1.038 216 V CB -0.921 30.913 31.823 0.018 0.000 0.651 216 V HN 0.510 nan 8.190 nan 0.000 0.450 217 A N -0.089 122.745 122.820 0.024 0.000 1.872 217 A HA -0.098 4.222 4.320 0.000 0.000 0.214 217 A C 2.142 179.744 177.584 0.029 0.000 1.187 217 A CA 1.451 53.504 52.037 0.027 0.000 0.614 217 A CB -0.418 18.600 19.000 0.030 0.000 0.826 217 A HN 0.375 nan 8.150 nan 0.000 0.442 218 I N 1.071 121.658 120.570 0.027 0.000 2.091 218 I HA -0.263 3.907 4.170 0.000 0.000 0.239 218 I C 1.873 178.010 176.117 0.035 0.000 1.061 218 I CA 1.553 62.870 61.300 0.029 0.000 1.317 218 I CB -1.731 36.283 38.000 0.024 0.000 1.031 218 I HN 0.346 nan 8.210 nan 0.000 0.401 219 N N 0.781 119.500 118.700 0.031 0.000 2.364 219 N HA -0.166 4.574 4.740 0.000 0.000 0.183 219 N C 1.841 177.376 175.510 0.042 0.000 1.022 219 N CA 0.775 53.845 53.050 0.034 0.000 0.883 219 N CB -0.249 38.255 38.487 0.027 0.000 0.965 219 N HN 0.250 nan 8.380 nan 0.000 0.438 220 L N 0.720 121.967 121.223 0.040 0.000 2.027 220 L HA -0.031 4.309 4.340 0.000 0.000 0.206 220 L C 1.874 178.784 176.870 0.067 0.000 1.074 220 L CA 1.265 56.133 54.840 0.046 0.000 0.745 220 L CB -0.551 41.526 42.059 0.030 0.000 0.898 220 L HN -0.071 nan 8.230 nan 0.000 0.433 221 I N -1.342 119.265 120.570 0.060 0.000 2.315 221 I HA -0.194 3.976 4.170 0.000 0.000 0.248 221 I C 2.388 178.577 176.117 0.120 0.000 1.117 221 I CA 1.004 62.356 61.300 0.087 0.000 1.404 221 I CB -0.520 37.522 38.000 0.071 0.000 1.071 221 I HN 0.028 nan 8.210 nan 0.000 0.419 222 V N 0.314 120.277 119.914 0.082 0.000 2.287 222 V HA -0.368 3.752 4.120 0.000 0.000 0.248 222 V C 2.881 179.014 176.094 0.065 0.000 1.053 222 V CA 2.535 64.877 62.300 0.069 0.000 1.027 222 V CB -1.519 30.333 31.823 0.048 0.000 0.646 222 V HN 0.624 nan 8.190 nan 0.000 0.447 223 Q N -0.974 118.866 119.800 0.066 0.000 2.167 223 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 223 Q C 2.205 178.240 176.000 0.057 0.000 0.970 223 Q CA 1.890 57.723 55.803 0.050 0.000 0.855 223 Q CB -1.130 27.636 28.738 0.047 0.000 0.911 223 Q HN 0.887 nan 8.270 nan 0.000 0.438 224 H N -0.112 118.954 119.070 -0.007 0.000 2.357 224 H HA 0.016 4.572 4.556 0.000 0.000 0.301 224 H C 2.099 177.388 175.328 -0.065 0.000 1.082 224 H CA 1.525 57.555 56.048 -0.029 0.000 1.342 224 H CB 0.011 29.770 29.762 -0.004 0.000 1.389 224 H HN 0.521 nan 8.280 nan 0.000 0.511 225 I N 0.772 121.368 120.570 0.043 0.000 2.142 225 I HA -0.290 3.880 4.170 0.000 0.000 0.240 225 I C 2.820 178.880 176.117 -0.094 0.000 1.078 225 I CA 1.527 62.810 61.300 -0.029 0.000 1.343 225 I CB -0.421 37.624 38.000 0.076 0.000 1.046 225 I HN 0.265 nan 8.210 nan 0.000 0.405 226 Q N 1.316 121.089 119.800 -0.045 0.000 2.133 226 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 226 Q C 1.646 177.593 176.000 -0.090 0.000 0.991 226 Q CA 2.087 57.862 55.803 -0.047 0.000 0.867 226 Q CB -0.257 28.469 28.738 -0.020 0.000 0.911 226 Q HN 0.418 nan 8.270 nan 0.000 0.417 227 D N -0.464 119.855 120.400 -0.134 0.000 2.149 227 D HA -0.159 4.482 4.640 0.000 0.000 0.198 227 D C 1.824 178.006 176.300 -0.197 0.000 0.990 227 D CA 1.337 55.239 54.000 -0.162 0.000 0.839 227 D CB -0.197 40.478 40.800 -0.208 0.000 0.948 227 D HN 0.396 nan 8.370 nan 0.000 0.460 228 I N 0.117 120.521 120.570 -0.277 0.000 2.179 228 I HA -0.245 3.925 4.170 0.000 0.000 0.242 228 I C 1.995 178.027 176.117 -0.142 0.000 1.088 228 I CA 0.489 61.625 61.300 -0.273 0.000 1.357 228 I CB -0.118 37.648 38.000 -0.390 0.000 1.051 228 I HN -0.009 nan 8.210 nan 0.000 0.409 229 L N 0.441 121.604 121.223 -0.100 0.000 2.261 229 L HA -0.133 4.207 4.340 0.000 0.000 0.216 229 L C 0.997 177.840 176.870 -0.045 0.000 1.114 229 L CA 1.471 56.281 54.840 -0.049 0.000 0.777 229 L CB -1.304 40.739 42.059 -0.026 0.000 0.910 229 L HN 0.300 nan 8.230 nan 0.000 0.440 230 N N 0.000 118.663 118.700 -0.061 0.000 1.763 230 N HA 0.000 4.740 4.740 0.000 0.000 0.220 230 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 230 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667