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 2fdr_1_A DATA FIRST_RESID 3 DATA SEQUENCE GFDLIIFDCD GVLVDSEIIA AQVESRLLTE AGYPISVEEX GERFAGXTWK DATA SEQUENCE NILLQVESEA SIPLSASLLD KSEKLLDXRL ERDVKIIDGV KFALSRLTTP DATA SEQUENCE RCICSNSSSH RLDXXLTKVG LKPYFAPHIY SAKDLGADRV KPKPDIFLHG DATA SEQUENCE AAQFGVSPDR VVVVEDSVHG IHGARAAGXR VIGFTGASHT YPSHADRLTD DATA SEQUENCE AGAETVISRX QDLPAVIAAX AE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 3 G C 0.000 174.544 174.900 -0.594 0.000 0.946 3 G CA 0.000 44.842 45.100 -0.431 0.000 0.502 4 F N 1.246 121.174 119.950 -0.036 0.000 2.482 4 F HA 0.527 5.057 4.527 0.005 0.000 0.331 4 F C 0.243 176.013 175.800 -0.049 0.000 1.115 4 F CA -1.316 56.655 58.000 -0.049 0.000 0.955 4 F CB 2.101 41.062 39.000 -0.065 0.000 1.136 4 F HN -0.139 nan 8.300 nan 0.000 0.452 5 D N 2.110 122.588 120.400 0.131 0.000 2.369 5 D HA 0.180 4.823 4.640 0.005 0.000 0.211 5 D C -0.396 175.898 176.300 -0.010 0.000 1.077 5 D CA 0.577 54.609 54.000 0.054 0.000 0.842 5 D CB 0.933 41.760 40.800 0.044 0.000 0.947 5 D HN 0.244 nan 8.370 nan 0.000 0.509 6 L N 0.581 121.785 121.223 -0.032 0.000 2.513 6 L HA 0.413 4.756 4.340 0.005 0.000 0.261 6 L C -1.903 174.855 176.870 -0.187 0.000 0.945 6 L CA -0.595 54.133 54.840 -0.188 0.000 0.848 6 L CB 2.257 44.142 42.059 -0.289 0.000 1.334 6 L HN -0.235 nan 8.230 nan 0.000 0.407 7 I N 5.558 125.992 120.570 -0.227 0.000 2.362 7 I HA 0.450 4.623 4.170 0.005 0.000 0.289 7 I C -0.499 175.458 176.117 -0.267 0.000 0.994 7 I CA -0.439 60.670 61.300 -0.318 0.000 1.158 7 I CB 1.496 39.277 38.000 -0.364 0.000 1.315 7 I HN 0.438 nan 8.210 nan 0.000 0.451 8 I N 6.211 126.627 120.570 -0.256 0.000 2.331 8 I HA 0.336 4.509 4.170 0.005 0.000 0.292 8 I C -0.667 175.369 176.117 -0.135 0.000 0.998 8 I CA -0.313 60.960 61.300 -0.045 0.000 1.267 8 I CB 0.826 38.904 38.000 0.130 0.000 1.386 8 I HN 0.348 nan 8.210 nan 0.000 0.476 9 F N 3.661 123.671 119.950 0.100 0.000 2.450 9 F HA 0.297 4.827 4.527 0.005 0.000 0.332 9 F C 0.560 176.385 175.800 0.043 0.000 1.093 9 F CA -0.592 57.434 58.000 0.044 0.000 1.003 9 F CB 1.076 40.069 39.000 -0.013 0.000 1.151 9 F HN 0.402 nan 8.300 nan 0.000 0.474 10 D N 0.778 121.324 120.400 0.243 0.000 2.358 10 D HA 0.076 4.719 4.640 0.005 0.000 0.244 10 D C 0.498 176.848 176.300 0.083 0.000 1.163 10 D CA -0.251 53.844 54.000 0.160 0.000 0.945 10 D CB 1.533 42.441 40.800 0.180 0.000 1.152 10 D HN 0.618 nan 8.370 nan 0.000 0.451 11 C N 0.903 120.211 119.300 0.014 0.000 2.684 11 C HA 0.133 4.597 4.460 0.005 0.000 0.283 11 C C 0.059 175.047 174.990 -0.004 0.000 1.346 11 C CA -0.001 58.983 59.018 -0.056 0.000 1.707 11 C CB -0.594 27.086 27.740 -0.100 0.000 2.137 11 C HN 0.559 nan 8.230 nan 0.000 0.544 12 D N 0.535 120.945 120.400 0.016 0.000 2.412 12 D HA 0.326 4.970 4.640 0.005 0.000 0.257 12 D C 1.109 177.463 176.300 0.090 0.000 1.217 12 D CA 1.584 55.600 54.000 0.026 0.000 0.897 12 D CB 0.393 41.197 40.800 0.007 0.000 1.132 12 D HN 0.878 nan 8.370 nan 0.000 0.493 13 G N 1.442 110.312 108.800 0.117 0.000 2.179 13 G HA2 -0.296 3.667 3.960 0.005 0.000 0.260 13 G HA3 -0.296 3.667 3.960 0.005 0.000 0.260 13 G C 0.815 175.961 174.900 0.410 0.000 0.977 13 G CA 0.308 45.577 45.100 0.281 0.000 0.641 13 G HN 0.483 nan 8.290 nan 0.000 0.533 14 V N -0.439 119.615 119.914 0.233 0.000 3.054 14 V HA 0.344 4.468 4.120 0.005 0.000 0.227 14 V C 2.402 178.447 176.094 -0.082 0.000 1.252 14 V CA 1.256 63.615 62.300 0.098 0.000 1.279 14 V CB -0.114 31.780 31.823 0.118 0.000 1.118 14 V HN 0.212 nan 8.190 nan 0.000 0.504 15 L N 0.667 121.852 121.223 -0.064 0.000 2.202 15 L HA 0.209 4.552 4.340 0.005 0.000 0.205 15 L C 0.651 177.487 176.870 -0.057 0.000 1.083 15 L CA 0.763 55.523 54.840 -0.133 0.000 0.790 15 L CB 0.358 42.273 42.059 -0.241 0.000 0.942 15 L HN 0.379 nan 8.230 nan 0.000 0.452 16 V N -4.440 115.464 119.914 -0.017 0.000 2.769 16 V HA 0.419 4.543 4.120 0.005 0.000 0.312 16 V C -0.710 175.415 176.094 0.052 0.000 1.061 16 V CA -0.873 61.431 62.300 0.007 0.000 0.931 16 V CB 2.096 33.906 31.823 -0.022 0.000 1.010 16 V HN -0.084 nan 8.190 nan 0.000 0.433 17 D N 2.426 122.862 120.400 0.060 0.000 2.994 17 D HA 0.220 4.864 4.640 0.005 0.000 0.240 17 D C 1.410 177.732 176.300 0.037 0.000 1.195 17 D CA 0.841 54.893 54.000 0.088 0.000 0.957 17 D CB 0.117 40.973 40.800 0.092 0.000 1.105 17 D HN 0.859 nan 8.370 nan 0.000 0.477 18 S N -0.345 115.357 115.700 0.003 0.000 2.486 18 S HA 0.019 4.492 4.470 0.005 0.000 0.220 18 S C 1.491 176.038 174.600 -0.088 0.000 1.011 18 S CA -0.103 58.074 58.200 -0.038 0.000 0.921 18 S CB 0.220 63.395 63.200 -0.041 0.000 0.785 18 S HN 0.184 nan 8.310 nan 0.000 0.517 19 E N 1.250 121.349 120.200 -0.167 0.000 2.216 19 E HA 0.076 4.429 4.350 0.005 0.000 0.192 19 E C 1.764 178.237 176.600 -0.212 0.000 0.988 19 E CA 0.349 56.547 56.400 -0.335 0.000 0.834 19 E CB -0.355 28.820 29.700 -0.876 0.000 0.772 19 E HN 0.494 nan 8.360 nan 0.000 0.479 20 I N 1.487 122.021 120.570 -0.059 0.000 2.361 20 I HA -0.211 3.963 4.170 0.005 0.000 0.251 20 I C 2.014 178.125 176.117 -0.009 0.000 1.133 20 I CA 0.945 62.270 61.300 0.042 0.000 1.413 20 I CB -0.127 37.931 38.000 0.096 0.000 1.073 20 I HN -0.013 nan 8.210 nan 0.000 0.424 21 I N -0.082 120.467 120.570 -0.036 0.000 2.286 21 I HA -0.190 3.983 4.170 0.005 0.000 0.245 21 I C 2.575 178.640 176.117 -0.086 0.000 1.104 21 I CA 1.057 62.327 61.300 -0.050 0.000 1.397 21 I CB -0.745 37.228 38.000 -0.045 0.000 1.072 21 I HN 0.208 nan 8.210 nan 0.000 0.417 22 A N 1.121 123.875 122.820 -0.109 0.000 1.877 22 A HA -0.192 4.132 4.320 0.005 0.000 0.216 22 A C 2.583 180.071 177.584 -0.160 0.000 1.186 22 A CA 1.982 53.925 52.037 -0.156 0.000 0.620 22 A CB -0.930 17.980 19.000 -0.149 0.000 0.822 22 A HN 0.417 nan 8.150 nan 0.000 0.443 23 A N -0.803 121.960 122.820 -0.094 0.000 1.917 23 A HA -0.279 4.044 4.320 0.005 0.000 0.219 23 A C 2.135 179.690 177.584 -0.048 0.000 1.182 23 A CA 1.956 53.966 52.037 -0.045 0.000 0.633 23 A CB -0.643 18.370 19.000 0.023 0.000 0.819 23 A HN 0.673 nan 8.150 nan 0.000 0.448 24 Q N -0.794 118.978 119.800 -0.047 0.000 2.050 24 Q HA -0.103 4.241 4.340 0.005 0.000 0.202 24 Q C 2.181 178.137 176.000 -0.073 0.000 0.980 24 Q CA 1.664 57.443 55.803 -0.039 0.000 0.840 24 Q CB -0.320 28.401 28.738 -0.028 0.000 0.898 24 Q HN 0.494 nan 8.270 nan 0.000 0.424 25 V N 1.113 120.951 119.914 -0.127 0.000 2.295 25 V HA -0.266 3.858 4.120 0.005 0.000 0.246 25 V C 1.890 177.835 176.094 -0.249 0.000 1.049 25 V CA 2.019 64.215 62.300 -0.174 0.000 1.024 25 V CB -0.442 31.249 31.823 -0.220 0.000 0.648 25 V HN 0.363 nan 8.190 nan 0.000 0.447 26 E N 0.623 120.601 120.200 -0.371 0.000 2.072 26 E HA -0.174 4.179 4.350 0.005 0.000 0.191 26 E C 2.365 178.896 176.600 -0.115 0.000 0.985 26 E CA 1.608 57.679 56.400 -0.548 0.000 0.801 26 E CB -0.266 29.040 29.700 -0.657 0.000 0.750 26 E HN 0.737 nan 8.360 nan 0.000 0.452 27 S N 0.784 116.472 115.700 -0.019 0.000 2.402 27 S HA -0.075 4.398 4.470 0.005 0.000 0.229 27 S C 1.959 176.609 174.600 0.084 0.000 1.021 27 S CA 0.488 58.742 58.200 0.090 0.000 0.974 27 S CB -0.071 63.177 63.200 0.081 0.000 0.800 27 S HN 0.073 nan 8.310 nan 0.000 0.484 28 R N 1.105 121.624 120.500 0.031 0.000 2.073 28 R HA 0.228 4.571 4.340 0.005 0.000 0.229 28 R C 2.354 178.693 176.300 0.064 0.000 1.120 28 R CA 0.955 57.077 56.100 0.038 0.000 0.967 28 R CB -1.020 29.285 30.300 0.008 0.000 0.862 28 R HN 0.475 nan 8.270 nan 0.000 0.436 29 L N 0.520 121.782 121.223 0.065 0.000 2.083 29 L HA -0.156 4.187 4.340 0.005 0.000 0.209 29 L C 2.502 179.493 176.870 0.202 0.000 1.083 29 L CA 1.081 56.002 54.840 0.135 0.000 0.752 29 L CB -0.486 41.680 42.059 0.178 0.000 0.899 29 L HN 0.145 nan 8.230 nan 0.000 0.433 30 L N -0.772 120.605 121.223 0.257 0.000 2.017 30 L HA -0.201 4.142 4.340 0.005 0.000 0.208 30 L C 2.665 179.675 176.870 0.233 0.000 1.073 30 L CA 1.528 56.526 54.840 0.264 0.000 0.745 30 L CB -0.703 41.561 42.059 0.342 0.000 0.894 30 L HN 0.248 nan 8.230 nan 0.000 0.432 31 T N -0.744 113.919 114.554 0.182 0.000 2.684 31 T HA -0.221 4.132 4.350 0.005 0.000 0.267 31 T C 1.726 176.487 174.700 0.102 0.000 1.036 31 T CA 1.468 63.644 62.100 0.128 0.000 1.148 31 T CB -0.163 68.756 68.868 0.084 0.000 0.863 31 T HN 0.372 nan 8.240 nan 0.000 0.436 32 E N 0.760 121.015 120.200 0.091 0.000 2.153 32 E HA -0.019 4.334 4.350 0.005 0.000 0.194 32 E C 2.232 178.875 176.600 0.073 0.000 0.988 32 E CA 0.840 57.283 56.400 0.070 0.000 0.811 32 E CB -0.121 29.616 29.700 0.061 0.000 0.746 32 E HN 0.445 nan 8.360 nan 0.000 0.466 33 A N 0.002 122.878 122.820 0.092 0.000 2.235 33 A HA 0.195 4.518 4.320 0.005 0.000 0.208 33 A C 1.590 179.224 177.584 0.084 0.000 1.172 33 A CA 0.948 53.031 52.037 0.076 0.000 0.786 33 A CB -0.081 18.959 19.000 0.066 0.000 0.804 33 A HN 0.344 nan 8.150 nan 0.000 0.479 34 G N -2.928 105.936 108.800 0.107 0.000 2.159 34 G HA2 -0.222 3.741 3.960 0.005 0.000 0.170 34 G HA3 -0.222 3.741 3.960 0.005 0.000 0.170 34 G C -0.148 174.859 174.900 0.179 0.000 1.007 34 G CA 0.104 45.270 45.100 0.110 0.000 0.672 34 G HN 0.726 nan 8.290 nan 0.000 0.507 35 Y N 2.196 122.522 120.300 0.043 0.000 2.787 35 Y HA 0.508 5.061 4.550 0.006 0.000 0.352 35 Y C -2.320 173.622 175.900 0.070 0.000 1.027 35 Y CA -2.325 55.810 58.100 0.058 0.000 1.219 35 Y CB 1.944 40.443 38.460 0.065 0.000 1.110 35 Y HN 0.072 nan 8.280 nan 0.000 0.614 36 P HA 0.166 nan 4.420 nan 0.000 0.266 36 P C -0.645 176.584 177.300 -0.119 0.000 1.215 36 P CA 0.655 63.720 63.100 -0.058 0.000 0.763 36 P CB 1.565 33.228 31.700 -0.062 0.000 0.806 37 I N 2.070 122.640 120.570 -0.000 0.000 2.743 37 I HA 0.236 4.409 4.170 0.005 0.000 0.292 37 I C -0.341 175.812 176.117 0.061 0.000 1.343 37 I CA -0.494 60.825 61.300 0.033 0.000 1.038 37 I CB 2.167 40.270 38.000 0.173 0.000 1.311 37 I HN 0.330 nan 8.210 nan 0.000 0.426 38 S N 5.189 120.912 115.700 0.039 0.000 2.652 38 S HA 0.316 4.789 4.470 0.005 0.000 0.270 38 S C 1.380 176.011 174.600 0.053 0.000 1.243 38 S CA -0.113 58.109 58.200 0.036 0.000 0.999 38 S CB 1.678 64.889 63.200 0.018 0.000 0.973 38 S HN 0.896 nan 8.310 nan 0.000 0.544 39 V N -0.636 119.305 119.914 0.046 0.000 2.392 39 V HA -0.177 3.946 4.120 0.005 0.000 0.249 39 V C 2.044 178.169 176.094 0.051 0.000 1.059 39 V CA 2.166 64.497 62.300 0.052 0.000 1.051 39 V CB -1.649 30.202 31.823 0.046 0.000 0.658 39 V HN 0.866 nan 8.190 nan 0.000 0.455 40 E N 0.994 121.219 120.200 0.041 0.000 2.085 40 E HA -0.112 4.241 4.350 0.005 0.000 0.194 40 E C 1.316 177.918 176.600 0.003 0.000 0.994 40 E CA 1.540 57.963 56.400 0.039 0.000 0.801 40 E CB -0.329 29.392 29.700 0.034 0.000 0.743 40 E HN 0.874 nan 8.360 nan 0.000 0.453 44 E N 0.860 120.685 120.200 -0.626 0.000 2.110 44 E HA -0.027 4.326 4.350 0.005 0.000 0.193 44 E C 2.498 178.893 176.600 -0.342 0.000 0.988 44 E CA 0.968 57.149 56.400 -0.364 0.000 0.804 44 E CB 0.058 29.674 29.700 -0.139 0.000 0.745 44 E HN 0.396 nan 8.360 nan 0.000 0.458 45 R N -1.327 118.901 120.500 -0.453 0.000 2.156 45 R HA 0.071 4.414 4.340 0.005 0.000 0.207 45 R C 0.966 176.864 176.300 -0.670 0.000 1.040 45 R CA 0.520 56.206 56.100 -0.690 0.000 1.013 45 R CB 0.284 29.914 30.300 -1.118 0.000 0.931 45 R HN 0.053 nan 8.270 nan 0.000 0.465 46 F N -0.377 119.525 119.950 -0.080 0.000 2.772 46 F HA 0.449 4.979 4.527 0.005 0.000 0.316 46 F C 0.237 176.005 175.800 -0.053 0.000 1.114 46 F CA -1.257 56.723 58.000 -0.033 0.000 1.191 46 F CB 0.054 39.070 39.000 0.026 0.000 1.065 46 F HN -0.154 nan 8.300 nan 0.000 0.534 47 A N 0.946 123.747 122.820 -0.030 0.000 2.565 47 A HA 0.445 4.769 4.320 0.005 0.000 0.237 47 A C 1.140 178.751 177.584 0.046 0.000 1.053 47 A CA 1.067 53.080 52.037 -0.040 0.000 0.755 47 A CB -0.843 18.073 19.000 -0.140 0.000 0.980 47 A HN 1.028 nan 8.150 nan 0.000 0.506 51 W N 1.763 123.037 121.300 -0.044 0.000 2.325 51 W HA -0.191 4.472 4.660 0.005 0.000 0.299 51 W C 1.953 178.412 176.519 -0.100 0.000 1.215 51 W CA 1.759 59.055 57.345 -0.082 0.000 1.244 51 W CB -0.011 29.412 29.460 -0.061 0.000 1.140 51 W HN 0.940 nan 8.180 nan 0.000 0.523 52 K N 0.625 120.964 120.400 -0.102 0.000 2.026 52 K HA -0.226 4.097 4.320 0.005 0.000 0.208 52 K C 1.662 178.127 176.600 -0.227 0.000 1.048 52 K CA 2.119 58.272 56.287 -0.223 0.000 0.929 52 K CB -0.480 31.961 32.500 -0.098 0.000 0.713 52 K HN -0.017 nan 8.250 nan 0.000 0.439 53 N N 0.727 119.353 118.700 -0.124 0.000 2.244 53 N HA -0.086 4.657 4.740 0.005 0.000 0.183 53 N C 1.804 177.215 175.510 -0.164 0.000 1.016 53 N CA 1.180 54.168 53.050 -0.103 0.000 0.866 53 N CB -0.139 38.338 38.487 -0.017 0.000 0.980 53 N HN 0.270 nan 8.380 nan 0.000 0.430 54 I N 0.849 121.282 120.570 -0.229 0.000 2.163 54 I HA -0.257 3.917 4.170 0.005 0.000 0.243 54 I C 1.924 177.702 176.117 -0.566 0.000 1.085 54 I CA 1.001 62.032 61.300 -0.449 0.000 1.347 54 I CB -0.206 37.516 38.000 -0.463 0.000 1.044 54 I HN 0.056 nan 8.210 nan 0.000 0.408 55 L N -0.054 120.797 121.223 -0.621 0.000 2.093 55 L HA -0.201 4.142 4.340 0.005 0.000 0.208 55 L C 2.470 179.107 176.870 -0.388 0.000 1.085 55 L CA 1.086 55.558 54.840 -0.612 0.000 0.755 55 L CB -0.431 41.181 42.059 -0.746 0.000 0.904 55 L HN 0.262 nan 8.230 nan 0.000 0.435 56 L N -0.683 120.363 121.223 -0.295 0.000 2.056 56 L HA -0.239 4.105 4.340 0.005 0.000 0.207 56 L C 2.689 179.469 176.870 -0.149 0.000 1.078 56 L CA 1.332 56.059 54.840 -0.188 0.000 0.749 56 L CB -0.450 41.527 42.059 -0.136 0.000 0.901 56 L HN 0.397 nan 8.230 nan 0.000 0.433 57 Q N -0.210 119.503 119.800 -0.145 0.000 2.119 57 Q HA -0.160 4.183 4.340 0.005 0.000 0.201 57 Q C 2.220 178.167 176.000 -0.088 0.000 0.972 57 Q CA 1.337 57.104 55.803 -0.059 0.000 0.847 57 Q CB 0.205 28.975 28.738 0.054 0.000 0.903 57 Q HN 0.344 nan 8.270 nan 0.000 0.433 58 V N 1.654 121.420 119.914 -0.247 0.000 2.358 58 V HA -0.266 3.858 4.120 0.005 0.000 0.246 58 V C 2.266 178.226 176.094 -0.223 0.000 1.047 58 V CA 2.200 64.283 62.300 -0.363 0.000 1.035 58 V CB -0.708 30.694 31.823 -0.701 0.000 0.658 58 V HN 0.576 nan 8.190 nan 0.000 0.452 59 E N 0.470 120.553 120.200 -0.194 0.000 2.072 59 E HA -0.233 4.120 4.350 0.005 0.000 0.191 59 E C 2.313 178.872 176.600 -0.070 0.000 0.985 59 E CA 1.661 57.987 56.400 -0.122 0.000 0.801 59 E CB -0.521 29.104 29.700 -0.126 0.000 0.750 59 E HN 0.470 nan 8.360 nan 0.000 0.452 60 S N 0.522 116.183 115.700 -0.064 0.000 2.370 60 S HA -0.215 4.259 4.470 0.005 0.000 0.226 60 S C 1.830 176.429 174.600 -0.002 0.000 1.033 60 S CA 1.679 59.862 58.200 -0.029 0.000 1.011 60 S CB -0.254 62.933 63.200 -0.023 0.000 0.852 60 S HN 0.456 nan 8.310 nan 0.000 0.457 61 E N -0.495 119.712 120.200 0.011 0.000 2.400 61 E HA 0.297 4.650 4.350 0.005 0.000 0.195 61 E C 1.289 177.935 176.600 0.078 0.000 1.012 61 E CA 0.571 57.004 56.400 0.054 0.000 0.875 61 E CB 0.261 30.020 29.700 0.098 0.000 0.859 61 E HN 0.585 nan 8.360 nan 0.000 0.498 62 A N -0.248 122.609 122.820 0.061 0.000 2.701 62 A HA 0.215 4.539 4.320 0.005 0.000 0.241 62 A C 0.707 178.323 177.584 0.053 0.000 1.231 62 A CA -0.026 52.070 52.037 0.098 0.000 1.003 62 A CB 0.483 19.626 19.000 0.240 0.000 1.281 62 A HN 0.002 nan 8.150 nan 0.000 0.600 63 S N 0.108 115.813 115.700 0.008 0.000 3.445 63 S HA -0.162 4.311 4.470 0.005 0.000 0.319 63 S C 0.296 174.890 174.600 -0.009 0.000 1.209 63 S CA 0.903 59.099 58.200 -0.006 0.000 0.934 63 S CB -1.724 61.479 63.200 0.005 0.000 0.999 63 S HN 0.590 nan 8.310 nan 0.000 0.582 64 I N 2.129 122.690 120.570 -0.014 0.000 2.668 64 I HA 0.116 4.289 4.170 0.005 0.000 0.285 64 I C -1.920 174.172 176.117 -0.042 0.000 1.168 64 I CA -1.928 59.367 61.300 -0.008 0.000 1.424 64 I CB -0.658 37.340 38.000 -0.004 0.000 1.377 64 I HN -0.072 nan 8.210 nan 0.000 0.560 65 P HA 0.257 nan 4.420 nan 0.000 0.265 65 P C -0.879 176.394 177.300 -0.045 0.000 1.222 65 P CA 0.137 63.217 63.100 -0.033 0.000 0.767 65 P CB 0.277 31.968 31.700 -0.014 0.000 0.801 66 L N 2.597 123.775 121.223 -0.076 0.000 2.446 66 L HA 0.336 4.679 4.340 0.005 0.000 0.268 66 L C 0.591 177.400 176.870 -0.101 0.000 0.975 66 L CA -0.530 54.249 54.840 -0.101 0.000 0.848 66 L CB 1.783 43.735 42.059 -0.179 0.000 1.225 66 L HN 0.269 nan 8.230 nan 0.000 0.410 67 S N 1.470 117.130 115.700 -0.067 0.000 2.655 67 S HA 0.573 5.047 4.470 0.005 0.000 0.265 67 S C 1.158 175.715 174.600 -0.070 0.000 1.240 67 S CA -0.000 58.166 58.200 -0.057 0.000 0.986 67 S CB 1.692 64.875 63.200 -0.028 0.000 0.985 67 S HN 0.625 nan 8.310 nan 0.000 0.562 68 A N 0.651 123.438 122.820 -0.055 0.000 2.123 68 A HA 0.136 4.459 4.320 0.005 0.000 0.214 68 A C 2.103 179.678 177.584 -0.015 0.000 1.152 68 A CA 0.879 52.886 52.037 -0.050 0.000 0.728 68 A CB -1.237 17.737 19.000 -0.042 0.000 0.814 68 A HN 0.794 nan 8.150 nan 0.000 0.464 69 S N -0.121 115.576 115.700 -0.005 0.000 2.440 69 S HA -0.135 4.339 4.470 0.005 0.000 0.238 69 S C 1.598 176.224 174.600 0.043 0.000 1.010 69 S CA 1.368 59.577 58.200 0.016 0.000 0.972 69 S CB -0.394 62.813 63.200 0.012 0.000 0.774 69 S HN 0.717 nan 8.310 nan 0.000 0.501 70 L N -0.379 120.873 121.223 0.049 0.000 2.607 70 L HA 0.281 4.624 4.340 0.005 0.000 0.228 70 L C 1.183 178.201 176.870 0.246 0.000 1.123 70 L CA 0.306 55.220 54.840 0.124 0.000 0.890 70 L CB -0.019 42.100 42.059 0.101 0.000 1.103 70 L HN 0.077 nan 8.230 nan 0.000 0.468 71 L N 0.177 121.483 121.223 0.138 0.000 2.240 71 L HA -0.002 4.341 4.340 0.005 0.000 0.211 71 L C 1.921 178.924 176.870 0.223 0.000 1.106 71 L CA 1.367 56.330 54.840 0.206 0.000 0.793 71 L CB -0.647 41.440 42.059 0.047 0.000 0.927 71 L HN 0.337 nan 8.230 nan 0.000 0.446 72 D N -1.181 119.297 120.400 0.129 0.000 2.301 72 D HA -0.088 4.555 4.640 0.005 0.000 0.206 72 D C 1.971 178.312 176.300 0.069 0.000 0.979 72 D CA 0.256 54.306 54.000 0.083 0.000 0.874 72 D CB 0.343 41.173 40.800 0.049 0.000 0.968 72 D HN 0.255 nan 8.370 nan 0.000 0.510 73 K N 1.193 121.644 120.400 0.084 0.000 2.097 73 K HA -0.126 4.197 4.320 0.005 0.000 0.206 73 K C 2.146 178.758 176.600 0.020 0.000 1.049 73 K CA 0.935 57.255 56.287 0.055 0.000 0.933 73 K CB 0.086 32.627 32.500 0.068 0.000 0.717 73 K HN -0.096 nan 8.250 nan 0.000 0.442 74 S N 0.812 116.532 115.700 0.032 0.000 2.343 74 S HA -0.206 4.267 4.470 0.005 0.000 0.219 74 S C 1.931 176.457 174.600 -0.124 0.000 1.033 74 S CA 1.614 59.720 58.200 -0.156 0.000 1.014 74 S CB -0.302 62.636 63.200 -0.438 0.000 0.915 74 S HN 0.427 nan 8.310 nan 0.000 0.435 75 E N 0.919 121.098 120.200 -0.035 0.000 2.085 75 E HA -0.237 4.117 4.350 0.005 0.000 0.194 75 E C 2.102 178.692 176.600 -0.016 0.000 0.994 75 E CA 1.604 57.993 56.400 -0.018 0.000 0.801 75 E CB -0.192 29.525 29.700 0.027 0.000 0.743 75 E HN 0.797 nan 8.360 nan 0.000 0.453 76 K N -0.115 120.282 120.400 -0.005 0.000 2.167 76 K HA -0.107 4.216 4.320 0.005 0.000 0.203 76 K C 2.197 178.789 176.600 -0.014 0.000 1.052 76 K CA 0.695 56.981 56.287 -0.002 0.000 0.956 76 K CB -0.203 32.301 32.500 0.006 0.000 0.735 76 K HN 0.042 nan 8.250 nan 0.000 0.451 77 L N 1.468 122.673 121.223 -0.030 0.000 2.027 77 L HA -0.045 4.298 4.340 0.005 0.000 0.206 77 L C 2.195 179.034 176.870 -0.052 0.000 1.074 77 L CA 1.246 56.061 54.840 -0.041 0.000 0.745 77 L CB -0.848 41.177 42.059 -0.056 0.000 0.898 77 L HN 0.295 nan 8.230 nan 0.000 0.433 78 L N -0.361 120.817 121.223 -0.076 0.000 2.013 78 L HA -0.181 4.162 4.340 0.005 0.000 0.212 78 L C 1.191 178.034 176.870 -0.044 0.000 1.073 78 L CA 1.434 56.228 54.840 -0.076 0.000 0.753 78 L CB -0.897 41.102 42.059 -0.101 0.000 0.890 78 L HN 0.302 nan 8.230 nan 0.000 0.432 82 L N 1.808 123.013 121.223 -0.030 0.000 2.017 82 L HA -0.077 4.266 4.340 0.005 0.000 0.208 82 L C 2.468 179.321 176.870 -0.029 0.000 1.073 82 L CA 1.848 56.669 54.840 -0.033 0.000 0.745 82 L CB -0.357 41.677 42.059 -0.042 0.000 0.894 82 L HN 0.294 nan 8.230 nan 0.000 0.432 83 E N -0.075 120.109 120.200 -0.026 0.000 2.110 83 E HA -0.251 4.103 4.350 0.005 0.000 0.193 83 E C 2.372 178.963 176.600 -0.014 0.000 0.988 83 E CA 0.955 57.341 56.400 -0.023 0.000 0.804 83 E CB 0.136 29.827 29.700 -0.014 0.000 0.745 83 E HN 0.268 nan 8.360 nan 0.000 0.458 84 R N -0.139 120.355 120.500 -0.011 0.000 2.075 84 R HA -0.085 4.258 4.340 0.005 0.000 0.226 84 R C 0.719 177.016 176.300 -0.007 0.000 1.114 84 R CA 1.629 57.725 56.100 -0.007 0.000 0.972 84 R CB 0.323 30.620 30.300 -0.006 0.000 0.869 84 R HN 0.094 nan 8.270 nan 0.000 0.437 85 D N -0.635 119.760 120.400 -0.009 0.000 2.479 85 D HA 0.047 4.691 4.640 0.005 0.000 0.216 85 D C -0.107 176.191 176.300 -0.004 0.000 1.110 85 D CA -0.087 53.910 54.000 -0.005 0.000 0.841 85 D CB 0.530 41.327 40.800 -0.006 0.000 1.040 85 D HN -0.069 nan 8.370 nan 0.000 0.505 86 V N 2.091 122.000 119.914 -0.009 0.000 2.617 86 V HA -0.002 4.121 4.120 0.005 0.000 0.304 86 V C -0.078 176.017 176.094 0.001 0.000 1.040 86 V CA 0.412 62.708 62.300 -0.007 0.000 1.149 86 V CB 0.491 32.303 31.823 -0.018 0.000 0.914 86 V HN -0.101 nan 8.190 nan 0.000 0.487 87 K N 6.068 126.474 120.400 0.010 0.000 2.207 87 K HA 0.475 4.798 4.320 0.005 0.000 0.255 87 K C -0.170 176.443 176.600 0.021 0.000 0.941 87 K CA -0.797 55.500 56.287 0.017 0.000 0.825 87 K CB 2.315 34.830 32.500 0.025 0.000 1.119 87 K HN 0.721 nan 8.250 nan 0.000 0.430 88 I N 2.615 123.195 120.570 0.018 0.000 2.813 88 I HA -0.053 4.120 4.170 0.005 0.000 0.287 88 I C 0.194 176.330 176.117 0.033 0.000 1.196 88 I CA -0.135 61.174 61.300 0.015 0.000 1.421 88 I CB 0.474 38.480 38.000 0.009 0.000 1.365 88 I HN 0.357 nan 8.210 nan 0.000 0.591 89 I N 5.903 126.495 120.570 0.036 0.000 2.529 89 I HA 0.037 4.210 4.170 0.005 0.000 0.284 89 I C 0.056 176.206 176.117 0.056 0.000 1.082 89 I CA -0.184 61.162 61.300 0.076 0.000 1.406 89 I CB 0.302 38.359 38.000 0.096 0.000 1.405 89 I HN 0.512 nan 8.210 nan 0.000 0.548 90 D N 4.681 125.128 120.400 0.078 0.000 2.525 90 D HA 0.200 4.843 4.640 0.005 0.000 0.235 90 D C 1.245 177.578 176.300 0.054 0.000 1.137 90 D CA 1.186 55.220 54.000 0.056 0.000 0.868 90 D CB 0.712 41.543 40.800 0.052 0.000 1.180 90 D HN 0.887 nan 8.370 nan 0.000 0.465 91 G N 0.717 109.540 108.800 0.039 0.000 2.205 91 G HA2 -0.348 3.616 3.960 0.005 0.000 0.261 91 G HA3 -0.348 3.616 3.960 0.005 0.000 0.261 91 G C 1.280 176.230 174.900 0.084 0.000 0.980 91 G CA 0.341 45.476 45.100 0.058 0.000 0.632 91 G HN 0.437 nan 8.290 nan 0.000 0.533 92 V N 1.311 121.234 119.914 0.015 0.000 2.233 92 V HA -0.224 3.899 4.120 0.005 0.000 0.247 92 V C 2.865 178.935 176.094 -0.039 0.000 1.050 92 V CA 3.071 65.346 62.300 -0.042 0.000 1.010 92 V CB -0.618 31.150 31.823 -0.093 0.000 0.637 92 V HN 0.614 nan 8.190 nan 0.000 0.444 93 K N -0.415 119.963 120.400 -0.037 0.000 2.059 93 K HA -0.268 4.055 4.320 0.005 0.000 0.212 93 K C 2.106 178.689 176.600 -0.029 0.000 1.050 93 K CA 2.287 58.526 56.287 -0.080 0.000 0.927 93 K CB -0.569 31.902 32.500 -0.048 0.000 0.714 93 K HN 0.459 nan 8.250 nan 0.000 0.447 94 F N 1.718 121.624 119.950 -0.074 0.000 2.069 94 F HA -0.255 4.275 4.527 0.005 0.000 0.298 94 F C 2.359 178.132 175.800 -0.044 0.000 1.113 94 F CA 1.591 59.562 58.000 -0.048 0.000 1.214 94 F CB -0.338 38.648 39.000 -0.024 0.000 0.978 94 F HN 0.023 nan 8.300 nan 0.000 0.474 95 A N 0.930 123.875 122.820 0.209 0.000 1.851 95 A HA -0.182 4.142 4.320 0.005 0.000 0.216 95 A C 2.257 179.820 177.584 -0.036 0.000 1.195 95 A CA 1.993 54.099 52.037 0.116 0.000 0.622 95 A CB -1.365 17.726 19.000 0.151 0.000 0.831 95 A HN 0.505 nan 8.150 nan 0.000 0.444 96 L N 0.654 121.829 121.223 -0.080 0.000 2.127 96 L HA -0.195 4.148 4.340 0.005 0.000 0.211 96 L C 2.847 179.612 176.870 -0.175 0.000 1.089 96 L CA 1.577 56.328 54.840 -0.148 0.000 0.757 96 L CB -0.545 41.352 42.059 -0.271 0.000 0.899 96 L HN 0.646 nan 8.230 nan 0.000 0.434 97 S N -0.582 114.991 115.700 -0.211 0.000 2.515 97 S HA -0.090 4.383 4.470 0.005 0.000 0.231 97 S C 1.889 176.360 174.600 -0.215 0.000 0.987 97 S CA 0.495 58.565 58.200 -0.215 0.000 0.936 97 S CB -0.018 63.038 63.200 -0.240 0.000 0.766 97 S HN 0.438 nan 8.310 nan 0.000 0.528 98 R N -0.554 119.810 120.500 -0.228 0.000 2.453 98 R HA 0.461 4.804 4.340 0.005 0.000 0.233 98 R C -0.371 175.872 176.300 -0.095 0.000 0.895 98 R CA -0.169 55.812 56.100 -0.199 0.000 1.028 98 R CB 0.312 30.420 30.300 -0.319 0.000 1.255 98 R HN 0.322 nan 8.270 nan 0.000 0.571 99 L N 1.161 122.349 121.223 -0.059 0.000 2.349 99 L HA 0.166 4.509 4.340 0.005 0.000 0.275 99 L C 1.357 178.219 176.870 -0.013 0.000 1.115 99 L CA -0.032 54.802 54.840 -0.010 0.000 0.820 99 L CB 1.513 43.591 42.059 0.031 0.000 1.135 99 L HN 0.169 nan 8.230 nan 0.000 0.445 100 T N -3.262 111.293 114.554 0.001 0.000 3.022 100 T HA 0.052 4.405 4.350 0.005 0.000 0.250 100 T C 0.784 175.493 174.700 0.014 0.000 1.060 100 T CA -0.179 61.923 62.100 0.004 0.000 1.013 100 T CB -0.079 68.792 68.868 0.005 0.000 0.982 100 T HN 0.498 nan 8.240 nan 0.000 0.508 101 T N 4.566 119.132 114.554 0.019 0.000 2.907 101 T HA 0.413 4.766 4.350 0.005 0.000 0.298 101 T C -2.421 172.279 174.700 0.000 0.000 1.017 101 T CA -0.934 61.175 62.100 0.015 0.000 1.118 101 T CB 0.885 69.764 68.868 0.019 0.000 0.948 101 T HN 0.165 nan 8.240 nan 0.000 0.531 102 P HA 0.209 nan 4.420 nan 0.000 0.269 102 P C -0.233 176.988 177.300 -0.131 0.000 1.217 102 P CA -0.330 62.746 63.100 -0.040 0.000 0.783 102 P CB 0.476 32.156 31.700 -0.033 0.000 0.898 103 R N 0.495 120.946 120.500 -0.082 0.000 2.774 103 R HA 0.845 5.189 4.340 0.005 0.000 0.272 103 R C -1.269 175.138 176.300 0.178 0.000 1.000 103 R CA -0.856 55.285 56.100 0.069 0.000 0.906 103 R CB 0.975 31.436 30.300 0.268 0.000 1.227 103 R HN 0.679 nan 8.270 nan 0.000 0.468 104 C N -0.279 119.238 119.300 0.361 0.000 3.332 104 C HA 0.733 5.197 4.460 0.005 0.000 0.329 104 C C -0.847 174.444 174.990 0.500 0.000 1.434 104 C CA -1.024 58.319 59.018 0.543 0.000 1.314 104 C CB 0.756 28.826 27.740 0.550 0.000 1.664 104 C HN 0.900 nan 8.230 nan 0.000 0.457 105 I N 1.273 122.040 120.570 0.329 0.000 2.406 105 I HA 0.510 4.684 4.170 0.005 0.000 0.290 105 I C -0.592 175.649 176.117 0.206 0.000 0.999 105 I CA -0.101 61.279 61.300 0.133 0.000 1.124 105 I CB 1.481 39.392 38.000 -0.148 0.000 1.289 105 I HN 0.778 nan 8.210 nan 0.000 0.441 106 C N 4.484 123.886 119.300 0.171 0.000 2.322 106 C HA 0.669 5.132 4.460 0.005 0.000 0.324 106 C C 0.224 175.189 174.990 -0.042 0.000 1.249 106 C CA -0.502 58.560 59.018 0.073 0.000 1.453 106 C CB 0.699 28.399 27.740 -0.067 0.000 2.145 106 C HN 0.780 nan 8.230 nan 0.000 0.466 107 S N 1.837 117.515 115.700 -0.036 0.000 2.569 107 S HA 0.411 4.884 4.470 0.005 0.000 0.280 107 S C 0.472 175.047 174.600 -0.041 0.000 1.111 107 S CA -0.416 57.764 58.200 -0.033 0.000 0.887 107 S CB 1.029 64.221 63.200 -0.014 0.000 1.095 107 S HN 0.710 nan 8.310 nan 0.000 0.476 108 N N 1.222 119.909 118.700 -0.021 0.000 2.446 108 N HA 0.149 4.892 4.740 0.005 0.000 0.179 108 N C 0.168 175.678 175.510 -0.000 0.000 1.054 108 N CA 0.362 53.406 53.050 -0.011 0.000 0.905 108 N CB -0.128 38.367 38.487 0.013 0.000 0.973 108 N HN 0.452 nan 8.380 nan 0.000 0.448 109 S N 0.468 116.169 115.700 0.001 0.000 2.568 109 S HA 0.085 4.558 4.470 0.005 0.000 0.282 109 S C 0.644 175.246 174.600 0.005 0.000 1.338 109 S CA -0.557 57.644 58.200 0.001 0.000 1.045 109 S CB 0.604 63.797 63.200 -0.011 0.000 0.873 109 S HN 0.415 nan 8.310 nan 0.000 0.516 110 S N 2.420 118.131 115.700 0.018 0.000 2.576 110 S HA 0.094 4.567 4.470 0.005 0.000 0.272 110 S C 1.275 175.892 174.600 0.030 0.000 1.352 110 S CA -0.462 57.758 58.200 0.034 0.000 1.021 110 S CB 0.585 63.825 63.200 0.066 0.000 0.887 110 S HN 0.547 nan 8.310 nan 0.000 0.542 111 S N 0.595 116.318 115.700 0.039 0.000 2.382 111 S HA -0.151 4.322 4.470 0.005 0.000 0.228 111 S C 1.676 176.298 174.600 0.036 0.000 1.027 111 S CA 1.671 59.888 58.200 0.028 0.000 0.991 111 S CB -0.861 62.359 63.200 0.034 0.000 0.823 111 S HN 0.982 nan 8.310 nan 0.000 0.469 112 H N 1.553 120.614 119.070 -0.014 0.000 2.321 112 H HA 0.020 4.579 4.556 0.005 0.000 0.300 112 H C 2.282 177.600 175.328 -0.017 0.000 1.087 112 H CA 2.117 58.156 56.048 -0.015 0.000 1.319 112 H CB -0.197 29.558 29.762 -0.012 0.000 1.379 112 H HN 0.203 nan 8.280 nan 0.000 0.501 113 R N -0.054 120.348 120.500 -0.163 0.000 2.081 113 R HA -0.092 4.251 4.340 0.005 0.000 0.235 113 R C 2.450 178.647 176.300 -0.171 0.000 1.131 113 R CA 1.587 57.560 56.100 -0.211 0.000 0.960 113 R CB -0.256 30.009 30.300 -0.059 0.000 0.856 113 R HN 0.406 nan 8.270 nan 0.000 0.436 114 L N 0.444 121.603 121.223 -0.107 0.000 2.012 114 L HA -0.176 4.167 4.340 0.005 0.000 0.210 114 L C 1.343 178.148 176.870 -0.108 0.000 1.073 114 L CA 1.168 55.950 54.840 -0.096 0.000 0.748 114 L CB -0.669 41.346 42.059 -0.072 0.000 0.891 114 L HN 0.346 nan 8.230 nan 0.000 0.431 119 T N 0.622 115.165 114.554 -0.018 0.000 2.674 119 T HA -0.204 4.149 4.350 0.005 0.000 0.265 119 T C 1.611 176.309 174.700 -0.002 0.000 1.039 119 T CA 2.068 64.162 62.100 -0.009 0.000 1.150 119 T CB -0.034 68.820 68.868 -0.023 0.000 0.864 119 T HN 0.187 nan 8.240 nan 0.000 0.427 120 K N 1.044 121.435 120.400 -0.014 0.000 2.044 120 K HA -0.130 4.193 4.320 0.005 0.000 0.210 120 K C 2.112 178.715 176.600 0.006 0.000 1.049 120 K CA 1.822 58.104 56.287 -0.008 0.000 0.927 120 K CB -0.297 32.192 32.500 -0.017 0.000 0.713 120 K HN 0.382 nan 8.250 nan 0.000 0.443 121 V N -2.524 117.395 119.914 0.009 0.000 3.623 121 V HA 0.284 4.407 4.120 0.005 0.000 0.271 121 V C 0.901 177.024 176.094 0.048 0.000 1.248 121 V CA 0.621 62.934 62.300 0.021 0.000 1.156 121 V CB -0.448 31.383 31.823 0.012 0.000 0.870 121 V HN 0.495 nan 8.190 nan 0.000 0.453 122 G N 0.668 109.503 108.800 0.058 0.000 2.160 122 G HA2 -0.273 3.690 3.960 0.005 0.000 0.251 122 G HA3 -0.273 3.690 3.960 0.005 0.000 0.251 122 G C 0.427 175.440 174.900 0.188 0.000 1.008 122 G CA 0.715 45.873 45.100 0.097 0.000 0.724 122 G HN 0.561 nan 8.290 nan 0.000 0.514 123 L N -0.723 120.610 121.223 0.182 0.000 2.477 123 L HA 0.225 4.568 4.340 0.005 0.000 0.220 123 L C 2.648 179.736 176.870 0.363 0.000 1.106 123 L CA 1.001 56.041 54.840 0.332 0.000 0.851 123 L CB -0.132 42.074 42.059 0.246 0.000 0.994 123 L HN 0.329 nan 8.230 nan 0.000 0.462 124 K N 1.188 121.692 120.400 0.173 0.000 2.044 124 K HA -0.196 4.128 4.320 0.005 0.000 0.210 124 K C -0.677 175.967 176.600 0.073 0.000 1.049 124 K CA 1.717 58.076 56.287 0.120 0.000 0.927 124 K CB -0.676 31.843 32.500 0.030 0.000 0.713 124 K HN 0.167 nan 8.250 nan 0.000 0.443 125 P HA -0.125 nan 4.420 nan 0.000 0.225 125 P C 0.149 177.220 177.300 -0.382 0.000 1.148 125 P CA 1.156 64.090 63.100 -0.276 0.000 0.779 125 P CB -0.035 31.389 31.700 -0.462 0.000 0.780 126 Y N -3.418 116.869 120.300 -0.022 0.000 2.490 126 Y HA 0.147 4.700 4.550 0.005 0.000 0.281 126 Y C 1.494 177.120 175.900 -0.457 0.000 1.174 126 Y CA 0.454 58.414 58.100 -0.233 0.000 1.295 126 Y CB -0.342 37.918 38.460 -0.334 0.000 1.062 126 Y HN -0.070 nan 8.280 nan 0.000 0.522 127 F N -1.478 118.534 119.950 0.104 0.000 2.577 127 F HA 0.421 4.951 4.527 0.005 0.000 0.282 127 F C 1.474 177.311 175.800 0.061 0.000 0.957 127 F CA -0.416 57.652 58.000 0.114 0.000 1.168 127 F CB -0.515 38.528 39.000 0.073 0.000 0.958 127 F HN -0.242 nan 8.300 nan 0.000 0.702 128 A N 2.690 125.592 122.820 0.136 0.000 2.565 128 A HA 0.170 4.494 4.320 0.005 0.000 0.237 128 A C -1.510 175.992 177.584 -0.137 0.000 1.053 128 A CA -0.511 51.509 52.037 -0.028 0.000 0.755 128 A CB -0.640 18.332 19.000 -0.046 0.000 0.980 128 A HN 0.201 nan 8.150 nan 0.000 0.506 129 P HA 0.068 nan 4.420 nan 0.000 0.256 129 P C -0.265 176.776 177.300 -0.431 0.000 1.384 129 P CA 0.376 63.276 63.100 -0.335 0.000 0.879 129 P CB 0.039 31.548 31.700 -0.318 0.000 1.403 130 H N 1.028 120.048 119.070 -0.083 0.000 2.638 130 H HA 0.353 4.912 4.556 0.004 0.000 0.232 130 H C 0.188 175.268 175.328 -0.414 0.000 1.756 130 H CA -0.212 55.706 56.048 -0.216 0.000 1.234 130 H CB -0.441 29.520 29.762 0.332 0.000 1.616 130 H HN 0.235 nan 8.280 nan 0.000 0.510 131 I N 1.788 122.000 120.570 -0.597 0.000 2.448 131 I HA 0.180 4.353 4.170 0.005 0.000 0.281 131 I C -0.833 175.029 176.117 -0.425 0.000 1.027 131 I CA -0.632 60.457 61.300 -0.352 0.000 1.111 131 I CB 0.924 38.834 38.000 -0.151 0.000 1.236 131 I HN 0.113 nan 8.210 nan 0.000 0.452 132 Y N 3.842 124.216 120.300 0.124 0.000 2.328 132 Y HA 0.422 4.976 4.550 0.006 0.000 0.336 132 Y C 0.511 176.429 175.900 0.030 0.000 0.960 132 Y CA -0.756 57.414 58.100 0.116 0.000 1.134 132 Y CB 2.037 40.630 38.460 0.221 0.000 1.166 132 Y HN 0.448 nan 8.280 nan 0.000 0.464 133 S N 2.031 117.814 115.700 0.139 0.000 2.442 133 S HA 0.554 5.027 4.470 0.005 0.000 0.297 133 S C 0.922 175.528 174.600 0.010 0.000 1.131 133 S CA -0.210 58.019 58.200 0.047 0.000 1.092 133 S CB 1.104 64.320 63.200 0.026 0.000 0.998 133 S HN 0.873 nan 8.310 nan 0.000 0.478 134 A N 5.261 128.065 122.820 -0.026 0.000 2.070 134 A HA -0.020 4.303 4.320 0.005 0.000 0.220 134 A C 1.959 179.518 177.584 -0.042 0.000 1.159 134 A CA 1.149 53.153 52.037 -0.055 0.000 0.656 134 A CB -0.344 18.612 19.000 -0.073 0.000 0.800 134 A HN 0.906 nan 8.150 nan 0.000 0.453 135 K N -0.388 119.998 120.400 -0.023 0.000 2.217 135 K HA -0.093 4.231 4.320 0.005 0.000 0.202 135 K C 0.651 177.240 176.600 -0.019 0.000 1.051 135 K CA 1.186 57.464 56.287 -0.016 0.000 0.952 135 K CB -0.093 32.405 32.500 -0.002 0.000 0.736 135 K HN 0.336 nan 8.250 nan 0.000 0.453 136 D N 0.819 121.206 120.400 -0.021 0.000 2.323 136 D HA -0.008 4.635 4.640 0.005 0.000 0.209 136 D C 1.665 177.929 176.300 -0.060 0.000 0.973 136 D CA 0.524 54.509 54.000 -0.025 0.000 0.874 136 D CB 0.144 40.941 40.800 -0.004 0.000 0.930 136 D HN 0.107 nan 8.370 nan 0.000 0.521 137 L N -0.435 120.735 121.223 -0.089 0.000 2.240 137 L HA 0.180 4.523 4.340 0.005 0.000 0.211 137 L C 1.159 177.988 176.870 -0.070 0.000 1.106 137 L CA 0.531 55.299 54.840 -0.121 0.000 0.793 137 L CB -0.028 41.944 42.059 -0.144 0.000 0.927 137 L HN 0.074 nan 8.230 nan 0.000 0.446 138 G N -1.417 107.355 108.800 -0.048 0.000 2.350 138 G HA2 0.338 4.301 3.960 0.005 0.000 0.304 138 G HA3 0.338 4.301 3.960 0.005 0.000 0.304 138 G C -1.437 173.448 174.900 -0.026 0.000 1.421 138 G CA -0.437 44.644 45.100 -0.031 0.000 0.934 138 G HN 0.091 nan 8.290 nan 0.000 0.632 139 A N 0.171 122.980 122.820 -0.019 0.000 2.440 139 A HA 0.585 4.908 4.320 0.005 0.000 0.251 139 A C 1.044 178.618 177.584 -0.017 0.000 1.089 139 A CA 1.283 53.311 52.037 -0.016 0.000 0.779 139 A CB 0.190 19.183 19.000 -0.013 0.000 1.022 139 A HN 1.854 nan 8.150 nan 0.000 0.492 140 D N 0.026 120.415 120.400 -0.018 0.000 2.870 140 D HA -0.132 4.511 4.640 0.005 0.000 0.228 140 D C 0.664 176.952 176.300 -0.019 0.000 1.147 140 D CA 1.187 55.176 54.000 -0.019 0.000 0.757 140 D CB -0.505 40.286 40.800 -0.016 0.000 1.091 140 D HN 0.785 nan 8.370 nan 0.000 0.429 141 R N -0.601 119.885 120.500 -0.023 0.000 2.468 141 R HA 0.205 4.548 4.340 0.005 0.000 0.280 141 R C 0.568 176.851 176.300 -0.027 0.000 0.963 141 R CA -0.350 55.737 56.100 -0.022 0.000 1.083 141 R CB 1.129 31.410 30.300 -0.031 0.000 1.200 141 R HN -0.032 nan 8.270 nan 0.000 0.541 142 V N 2.391 122.287 119.914 -0.031 0.000 2.843 142 V HA -0.038 4.085 4.120 0.005 0.000 0.305 142 V C 0.534 176.614 176.094 -0.024 0.000 1.065 142 V CA 0.096 62.374 62.300 -0.036 0.000 1.116 142 V CB 0.805 32.605 31.823 -0.038 0.000 0.968 142 V HN 0.229 nan 8.190 nan 0.000 0.487 143 K N 6.896 127.290 120.400 -0.010 0.000 2.489 143 K HA 0.070 4.394 4.320 0.005 0.000 0.278 143 K C -1.625 174.973 176.600 -0.004 0.000 1.000 143 K CA -0.704 55.626 56.287 0.071 0.000 1.012 143 K CB 0.143 32.734 32.500 0.152 0.000 0.903 143 K HN 0.481 nan 8.250 nan 0.000 0.485 144 P HA -0.089 nan 4.420 nan 0.000 0.242 144 P C -0.595 176.800 177.300 0.158 0.000 1.197 144 P CA 0.680 63.888 63.100 0.179 0.000 0.765 144 P CB 0.290 32.111 31.700 0.202 0.000 0.936 145 K N 1.671 122.126 120.400 0.093 0.000 2.414 145 K HA 0.038 4.361 4.320 0.005 0.000 0.272 145 K C -1.312 175.387 176.600 0.164 0.000 0.993 145 K CA -1.079 55.266 56.287 0.095 0.000 0.964 145 K CB 0.314 32.842 32.500 0.047 0.000 0.925 145 K HN 0.034 nan 8.250 nan 0.000 0.487 146 P HA -0.068 nan 4.420 nan 0.000 0.241 146 P C -0.287 177.146 177.300 0.221 0.000 1.191 146 P CA 0.726 63.985 63.100 0.266 0.000 0.771 146 P CB 0.307 32.115 31.700 0.180 0.000 0.929 147 D N 0.684 121.151 120.400 0.111 0.000 2.127 147 D HA -0.203 4.440 4.640 0.005 0.000 0.190 147 D C 1.820 178.146 176.300 0.044 0.000 1.000 147 D CA 1.061 55.099 54.000 0.063 0.000 0.839 147 D CB -1.079 39.731 40.800 0.016 0.000 0.955 147 D HN 0.104 nan 8.370 nan 0.000 0.446 148 I N -0.255 120.281 120.570 -0.057 0.000 2.264 148 I HA -0.232 3.941 4.170 0.005 0.000 0.248 148 I C 1.690 177.754 176.117 -0.087 0.000 1.111 148 I CA 1.100 62.326 61.300 -0.123 0.000 1.382 148 I CB -0.218 37.632 38.000 -0.251 0.000 1.060 148 I HN -0.095 nan 8.210 nan 0.000 0.418 149 F N -0.061 119.944 119.950 0.090 0.000 2.113 149 F HA -0.135 4.395 4.527 0.005 0.000 0.297 149 F C 2.284 178.117 175.800 0.055 0.000 1.103 149 F CA 1.339 59.383 58.000 0.072 0.000 1.248 149 F CB -1.066 37.966 39.000 0.054 0.000 0.999 149 F HN -0.034 nan 8.300 nan 0.000 0.475 150 L N -0.927 120.445 121.223 0.247 0.000 2.083 150 L HA -0.258 4.085 4.340 0.005 0.000 0.209 150 L C 2.652 179.581 176.870 0.098 0.000 1.083 150 L CA 1.575 56.503 54.840 0.147 0.000 0.752 150 L CB -0.898 41.235 42.059 0.124 0.000 0.899 150 L HN 0.307 nan 8.230 nan 0.000 0.433 151 H N 0.246 119.307 119.070 -0.014 0.000 2.321 151 H HA -0.145 4.413 4.556 0.003 0.000 0.300 151 H C 2.063 177.267 175.328 -0.207 0.000 1.087 151 H CA 1.757 57.739 56.048 -0.111 0.000 1.319 151 H CB 0.079 29.751 29.762 -0.151 0.000 1.379 151 H HN 0.328 nan 8.280 nan 0.000 0.501 152 G N 0.241 108.921 108.800 -0.201 0.000 2.446 152 G HA2 -0.262 3.701 3.960 0.005 0.000 0.217 152 G HA3 -0.262 3.701 3.960 0.005 0.000 0.217 152 G C 1.954 176.886 174.900 0.053 0.000 1.168 152 G CA 1.232 46.227 45.100 -0.175 0.000 0.771 152 G HN 0.572 nan 8.290 nan 0.000 0.551 153 A N 1.224 124.088 122.820 0.073 0.000 1.877 153 A HA 0.245 4.569 4.320 0.005 0.000 0.216 153 A C 2.837 180.475 177.584 0.090 0.000 1.186 153 A CA 2.349 54.443 52.037 0.096 0.000 0.620 153 A CB -0.871 18.175 19.000 0.076 0.000 0.822 153 A HN 0.855 nan 8.150 nan 0.000 0.443 154 A N -0.936 121.886 122.820 0.003 0.000 1.940 154 A HA -0.192 4.131 4.320 0.005 0.000 0.219 154 A C 2.020 179.565 177.584 -0.066 0.000 1.176 154 A CA 1.684 53.703 52.037 -0.030 0.000 0.631 154 A CB -0.475 18.490 19.000 -0.058 0.000 0.814 154 A HN 0.518 nan 8.150 nan 0.000 0.446 155 Q N -1.166 118.542 119.800 -0.152 0.000 2.226 155 Q HA -0.112 4.232 4.340 0.005 0.000 0.204 155 Q C 1.247 177.131 176.000 -0.194 0.000 0.975 155 Q CA 1.236 56.929 55.803 -0.183 0.000 0.866 155 Q CB -0.464 28.133 28.738 -0.235 0.000 0.915 155 Q HN 0.812 nan 8.270 nan 0.000 0.440 156 F N -0.557 119.352 119.950 -0.068 0.000 2.727 156 F HA 0.263 4.794 4.527 0.007 0.000 0.302 156 F C 1.393 177.177 175.800 -0.027 0.000 1.097 156 F CA 0.321 58.291 58.000 -0.050 0.000 1.330 156 F CB 0.415 39.382 39.000 -0.056 0.000 1.084 156 F HN 0.156 nan 8.300 nan 0.000 0.578 157 G N 1.382 110.247 108.800 0.108 0.000 2.221 157 G HA2 -0.258 3.706 3.960 0.005 0.000 0.265 157 G HA3 -0.258 3.706 3.960 0.005 0.000 0.265 157 G C -0.192 174.757 174.900 0.082 0.000 1.041 157 G CA 0.162 45.303 45.100 0.068 0.000 0.807 157 G HN 0.159 nan 8.290 nan 0.000 0.502 158 V N 1.223 121.199 119.914 0.103 0.000 2.427 158 V HA 0.631 4.755 4.120 0.005 0.000 0.286 158 V C 1.075 177.203 176.094 0.057 0.000 1.034 158 V CA -0.144 62.202 62.300 0.078 0.000 0.893 158 V CB 1.705 33.573 31.823 0.074 0.000 0.982 158 V HN 0.907 nan 8.190 nan 0.000 0.452 159 S N 4.998 120.724 115.700 0.044 0.000 2.562 159 S HA 0.216 4.689 4.470 0.005 0.000 0.281 159 S C -1.786 172.839 174.600 0.042 0.000 1.333 159 S CA -0.825 57.397 58.200 0.038 0.000 1.052 159 S CB 0.936 64.152 63.200 0.027 0.000 0.884 159 S HN 0.567 nan 8.310 nan 0.000 0.506 160 P HA -0.153 nan 4.420 nan 0.000 0.218 160 P C 1.146 178.472 177.300 0.044 0.000 1.148 160 P CA 1.393 64.515 63.100 0.038 0.000 0.822 160 P CB -0.111 31.609 31.700 0.033 0.000 0.784 161 D N -0.544 119.882 120.400 0.042 0.000 2.351 161 D HA -0.175 4.468 4.640 0.005 0.000 0.216 161 D C 1.235 177.587 176.300 0.087 0.000 0.968 161 D CA 0.908 54.939 54.000 0.052 0.000 0.899 161 D CB -0.555 40.259 40.800 0.023 0.000 0.907 161 D HN 0.223 nan 8.370 nan 0.000 0.514 162 R N 0.073 120.629 120.500 0.093 0.000 2.507 162 R HA 0.269 4.612 4.340 0.005 0.000 0.298 162 R C -0.382 176.078 176.300 0.268 0.000 0.999 162 R CA -0.190 55.994 56.100 0.139 0.000 1.082 162 R CB 1.282 31.613 30.300 0.051 0.000 1.246 162 R HN 0.037 nan 8.270 nan 0.000 0.553 163 V N 0.939 120.971 119.914 0.196 0.000 2.513 163 V HA 0.314 4.437 4.120 0.005 0.000 0.299 163 V C -0.235 175.778 176.094 -0.135 0.000 1.035 163 V CA -0.914 61.408 62.300 0.036 0.000 0.889 163 V CB 2.239 34.048 31.823 -0.022 0.000 0.988 163 V HN -0.168 nan 8.190 nan 0.000 0.440 164 V N 5.842 125.490 119.914 -0.444 0.000 2.513 164 V HA 0.676 4.799 4.120 0.005 0.000 0.299 164 V C -0.522 175.305 176.094 -0.445 0.000 1.035 164 V CA -0.208 61.694 62.300 -0.662 0.000 0.889 164 V CB 2.141 33.203 31.823 -1.268 0.000 0.988 164 V HN 0.662 nan 8.190 nan 0.000 0.440 165 V N 6.555 126.248 119.914 -0.370 0.000 2.581 165 V HA 0.522 4.645 4.120 0.005 0.000 0.303 165 V C -0.369 175.564 176.094 -0.268 0.000 1.041 165 V CA -0.599 61.524 62.300 -0.295 0.000 0.907 165 V CB 2.009 33.642 31.823 -0.316 0.000 0.994 165 V HN 0.663 nan 8.190 nan 0.000 0.442 166 V N 4.016 123.778 119.914 -0.253 0.000 2.347 166 V HA 0.571 4.694 4.120 0.005 0.000 0.280 166 V C -0.204 175.908 176.094 0.029 0.000 1.021 166 V CA -0.382 61.832 62.300 -0.144 0.000 0.847 166 V CB 1.251 32.935 31.823 -0.231 0.000 0.990 166 V HN 0.837 nan 8.190 nan 0.000 0.444 167 E N 3.047 123.294 120.200 0.078 0.000 2.314 167 E HA 0.316 4.669 4.350 0.005 0.000 0.272 167 E C -0.465 176.255 176.600 0.201 0.000 0.884 167 E CA -0.356 56.135 56.400 0.152 0.000 0.753 167 E CB 2.645 32.415 29.700 0.117 0.000 1.213 167 E HN 0.830 nan 8.360 nan 0.000 0.432 168 D N -0.293 120.271 120.400 0.273 0.000 2.398 168 D HA -0.019 4.624 4.640 0.005 0.000 0.210 168 D C 0.218 176.744 176.300 0.377 0.000 1.094 168 D CA -0.043 54.163 54.000 0.343 0.000 0.839 168 D CB 0.448 41.534 40.800 0.477 0.000 0.963 168 D HN 0.153 nan 8.370 nan 0.000 0.506 169 S N -0.645 115.214 115.700 0.265 0.000 2.513 169 S HA 0.396 4.869 4.470 0.005 0.000 0.299 169 S C 1.071 175.759 174.600 0.146 0.000 1.087 169 S CA -0.640 57.696 58.200 0.226 0.000 1.012 169 S CB 2.103 65.435 63.200 0.219 0.000 1.044 169 S HN -0.169 nan 8.310 nan 0.000 0.485 170 V N 2.479 122.443 119.914 0.084 0.000 2.332 170 V HA -0.208 3.915 4.120 0.005 0.000 0.248 170 V C 2.319 178.475 176.094 0.104 0.000 1.055 170 V CA 2.427 64.731 62.300 0.007 0.000 1.038 170 V CB -1.396 30.422 31.823 -0.008 0.000 0.651 170 V HN 1.022 nan 8.190 nan 0.000 0.450 171 H N -0.336 118.865 119.070 0.218 0.000 2.353 171 H HA -0.091 4.469 4.556 0.006 0.000 0.300 171 H C 2.342 177.820 175.328 0.250 0.000 1.090 171 H CA 1.123 57.317 56.048 0.244 0.000 1.327 171 H CB -0.354 29.520 29.762 0.186 0.000 1.383 171 H HN 0.505 nan 8.280 nan 0.000 0.508 172 G N 0.576 109.591 108.800 0.358 0.000 2.422 172 G HA2 -0.192 3.771 3.960 0.005 0.000 0.218 172 G HA3 -0.192 3.771 3.960 0.005 0.000 0.218 172 G C 1.612 176.655 174.900 0.237 0.000 1.146 172 G CA 0.783 46.125 45.100 0.403 0.000 0.769 172 G HN 0.297 nan 8.290 nan 0.000 0.547 173 I N -0.102 120.517 120.570 0.083 0.000 2.252 173 I HA -0.117 4.056 4.170 0.005 0.000 0.245 173 I C 2.543 178.599 176.117 -0.101 0.000 1.102 173 I CA 0.872 62.120 61.300 -0.087 0.000 1.385 173 I CB -0.444 37.460 38.000 -0.159 0.000 1.064 173 I HN 0.161 nan 8.210 nan 0.000 0.414 174 H N 0.773 119.894 119.070 0.086 0.000 2.357 174 H HA -0.070 4.489 4.556 0.005 0.000 0.301 174 H C 2.357 177.740 175.328 0.091 0.000 1.082 174 H CA 1.562 57.661 56.048 0.085 0.000 1.342 174 H CB -0.657 29.183 29.762 0.131 0.000 1.389 174 H HN 0.336 nan 8.280 nan 0.000 0.511 175 G N 0.701 109.684 108.800 0.305 0.000 2.476 175 G HA2 -0.292 3.672 3.960 0.005 0.000 0.218 175 G HA3 -0.292 3.672 3.960 0.005 0.000 0.218 175 G C 2.001 176.954 174.900 0.089 0.000 1.164 175 G CA 1.615 46.932 45.100 0.362 0.000 0.768 175 G HN 0.523 nan 8.290 nan 0.000 0.560 176 A N 0.243 122.826 122.820 -0.395 0.000 1.930 176 A HA 0.033 4.357 4.320 0.005 0.000 0.217 176 A C 2.525 179.939 177.584 -0.283 0.000 1.175 176 A CA 1.552 53.128 52.037 -0.768 0.000 0.627 176 A CB -0.265 18.178 19.000 -0.929 0.000 0.815 176 A HN 0.227 nan 8.150 nan 0.000 0.443 177 R N -0.230 120.187 120.500 -0.138 0.000 2.075 177 R HA -0.007 4.336 4.340 0.005 0.000 0.232 177 R C 2.369 178.670 176.300 0.001 0.000 1.126 177 R CA 1.364 57.433 56.100 -0.051 0.000 0.963 177 R CB -1.341 28.957 30.300 -0.004 0.000 0.858 177 R HN 0.503 nan 8.270 nan 0.000 0.435 178 A N 1.153 124.000 122.820 0.045 0.000 2.024 178 A HA -0.060 4.263 4.320 0.005 0.000 0.220 178 A C 2.135 179.753 177.584 0.057 0.000 1.164 178 A CA 1.733 53.810 52.037 0.068 0.000 0.643 178 A CB -0.367 18.695 19.000 0.104 0.000 0.806 178 A HN 0.336 nan 8.150 nan 0.000 0.451 179 A N -1.507 121.338 122.820 0.041 0.000 2.218 179 A HA 0.469 4.792 4.320 0.005 0.000 0.209 179 A C 1.466 179.061 177.584 0.017 0.000 1.168 179 A CA 1.215 53.282 52.037 0.049 0.000 0.804 179 A CB -1.045 18.001 19.000 0.078 0.000 0.834 179 A HN 2.102 nan 8.150 nan 0.000 0.482 183 V N 3.424 123.245 119.914 -0.155 0.000 2.588 183 V HA 0.564 4.687 4.120 0.005 0.000 0.304 183 V C -0.295 175.716 176.094 -0.139 0.000 1.042 183 V CA -0.704 61.491 62.300 -0.174 0.000 0.877 183 V CB 2.084 33.812 31.823 -0.158 0.000 0.996 183 V HN 0.544 nan 8.190 nan 0.000 0.425 184 I N 3.468 123.951 120.570 -0.144 0.000 2.339 184 I HA 0.545 4.718 4.170 0.005 0.000 0.290 184 I C 0.926 177.018 176.117 -0.042 0.000 0.994 184 I CA -0.191 61.054 61.300 -0.091 0.000 1.191 184 I CB 1.638 39.577 38.000 -0.102 0.000 1.343 184 I HN 0.754 nan 8.210 nan 0.000 0.458 185 G N 5.494 114.273 108.800 -0.035 0.000 2.415 185 G HA2 0.410 4.373 3.960 0.005 0.000 0.269 185 G HA3 0.410 4.373 3.960 0.005 0.000 0.269 185 G C -1.273 173.648 174.900 0.036 0.000 1.209 185 G CA -0.130 44.955 45.100 -0.025 0.000 0.835 185 G HN 0.425 nan 8.290 nan 0.000 0.534 186 F N 2.378 122.259 119.950 -0.114 0.000 2.460 186 F HA 0.517 5.048 4.527 0.006 0.000 0.341 186 F C 0.702 176.391 175.800 -0.185 0.000 1.130 186 F CA -1.055 56.887 58.000 -0.098 0.000 0.962 186 F CB 2.299 41.301 39.000 0.003 0.000 1.171 186 F HN 0.440 nan 8.300 nan 0.000 0.436 187 T N 0.888 114.876 114.554 -0.944 0.000 3.355 187 T HA 0.305 4.659 4.350 0.005 0.000 0.276 187 T C 0.951 175.132 174.700 -0.865 0.000 1.003 187 T CA 0.143 61.709 62.100 -0.891 0.000 0.943 187 T CB 0.157 68.539 68.868 -0.809 0.000 1.158 187 T HN 0.681 nan 8.240 nan 0.000 0.513 188 G N 0.586 108.450 108.800 -1.560 0.000 2.986 188 G HA2 0.534 4.498 3.960 0.005 0.000 0.213 188 G HA3 0.534 4.498 3.960 0.005 0.000 0.213 188 G C 0.708 175.419 174.900 -0.316 0.000 1.156 188 G CA 0.060 44.653 45.100 -0.845 0.000 0.763 188 G HN 0.825 nan 8.290 nan 0.000 0.547 189 A N 0.282 122.963 122.820 -0.232 0.000 2.346 189 A HA 0.538 4.861 4.320 0.005 0.000 0.252 189 A C 1.640 179.256 177.584 0.053 0.000 1.089 189 A CA 0.345 52.463 52.037 0.135 0.000 0.797 189 A CB 0.511 19.751 19.000 0.400 0.000 1.047 189 A HN 0.156 nan 8.150 nan 0.000 0.494 190 S N -0.557 115.236 115.700 0.155 0.000 2.481 190 S HA -0.100 4.373 4.470 0.005 0.000 0.231 190 S C 1.259 175.929 174.600 0.117 0.000 0.996 190 S CA 1.538 59.799 58.200 0.101 0.000 0.942 190 S CB -0.553 62.709 63.200 0.102 0.000 0.768 190 S HN 0.972 nan 8.310 nan 0.000 0.520 191 H N -0.171 118.938 119.070 0.065 0.000 2.539 191 H HA 0.352 4.912 4.556 0.005 0.000 0.267 191 H C 0.878 176.286 175.328 0.133 0.000 0.982 191 H CA 0.231 56.326 56.048 0.078 0.000 1.146 191 H CB -0.333 29.469 29.762 0.066 0.000 1.382 191 H HN 0.013 nan 8.280 nan 0.000 0.577 192 T N 0.552 114.930 114.554 -0.293 0.000 2.795 192 T HA 0.216 4.569 4.350 0.005 0.000 0.314 192 T C -0.688 174.016 174.700 0.005 0.000 1.069 192 T CA 0.145 62.110 62.100 -0.225 0.000 1.071 192 T CB 0.225 68.992 68.868 -0.167 0.000 0.988 192 T HN 0.583 nan 8.240 nan 0.000 0.543 193 Y N -0.502 119.752 120.300 -0.076 0.000 2.638 193 Y HA 0.526 5.079 4.550 0.005 0.000 0.335 193 Y C -2.528 173.365 175.900 -0.012 0.000 1.155 193 Y CA -2.345 55.724 58.100 -0.052 0.000 1.046 193 Y CB 0.317 38.734 38.460 -0.073 0.000 1.303 193 Y HN 0.322 nan 8.280 nan 0.000 0.460 194 P HA -0.176 nan 4.420 nan 0.000 0.216 194 P C 1.275 178.565 177.300 -0.016 0.000 1.150 194 P CA 2.726 65.831 63.100 0.008 0.000 0.843 194 P CB 0.091 31.816 31.700 0.041 0.000 0.787 195 S N -2.565 113.191 115.700 0.093 0.000 2.593 195 S HA -0.072 4.401 4.470 0.005 0.000 0.217 195 S C 1.800 176.385 174.600 -0.026 0.000 0.966 195 S CA -0.025 58.224 58.200 0.081 0.000 0.914 195 S CB -1.401 61.911 63.200 0.186 0.000 0.776 195 S HN 0.269 nan 8.310 nan 0.000 0.523 196 H N 1.320 120.033 119.070 -0.595 0.000 2.290 196 H HA -0.064 4.495 4.556 0.005 0.000 0.298 196 H C 2.357 177.476 175.328 -0.349 0.000 1.087 196 H CA 1.325 56.880 56.048 -0.821 0.000 1.291 196 H CB -0.322 28.641 29.762 -1.332 0.000 1.369 196 H HN 0.588 nan 8.280 nan 0.000 0.492 197 A N 0.855 123.499 122.820 -0.292 0.000 1.902 197 A HA -0.191 4.132 4.320 0.005 0.000 0.217 197 A C 2.035 179.537 177.584 -0.137 0.000 1.181 197 A CA 1.846 53.727 52.037 -0.261 0.000 0.623 197 A CB -0.401 18.463 19.000 -0.227 0.000 0.818 197 A HN 0.520 nan 8.150 nan 0.000 0.443 198 D N -0.425 119.924 120.400 -0.085 0.000 2.117 198 D HA -0.136 4.508 4.640 0.005 0.000 0.197 198 D C 2.178 178.470 176.300 -0.014 0.000 0.987 198 D CA 1.135 55.112 54.000 -0.040 0.000 0.829 198 D CB -0.376 40.414 40.800 -0.017 0.000 0.961 198 D HN 0.440 nan 8.370 nan 0.000 0.460 199 R N 0.229 120.740 120.500 0.018 0.000 2.083 199 R HA -0.063 4.280 4.340 0.005 0.000 0.237 199 R C 2.581 178.894 176.300 0.020 0.000 1.137 199 R CA 0.703 56.838 56.100 0.059 0.000 0.951 199 R CB -0.388 30.001 30.300 0.148 0.000 0.851 199 R HN 0.246 nan 8.270 nan 0.000 0.434 200 L N -0.108 121.109 121.223 -0.011 0.000 2.046 200 L HA -0.168 4.175 4.340 0.005 0.000 0.208 200 L C 2.378 179.202 176.870 -0.077 0.000 1.077 200 L CA 1.500 56.306 54.840 -0.056 0.000 0.747 200 L CB -0.915 41.078 42.059 -0.110 0.000 0.896 200 L HN 0.259 nan 8.230 nan 0.000 0.432 201 T N -0.727 113.785 114.554 -0.069 0.000 2.684 201 T HA -0.190 4.163 4.350 0.005 0.000 0.267 201 T C 1.455 176.131 174.700 -0.041 0.000 1.036 201 T CA 1.641 63.708 62.100 -0.056 0.000 1.148 201 T CB -0.282 68.557 68.868 -0.049 0.000 0.863 201 T HN 0.303 nan 8.240 nan 0.000 0.436 202 D N 1.270 121.657 120.400 -0.022 0.000 2.178 202 D HA 0.012 4.655 4.640 0.005 0.000 0.201 202 D C 2.153 178.455 176.300 0.003 0.000 0.980 202 D CA 1.018 55.021 54.000 0.006 0.000 0.842 202 D CB -0.359 40.460 40.800 0.031 0.000 0.948 202 D HN 0.441 nan 8.370 nan 0.000 0.472 203 A N -0.554 122.219 122.820 -0.078 0.000 2.119 203 A HA 0.370 4.693 4.320 0.005 0.000 0.216 203 A C 1.744 179.158 177.584 -0.284 0.000 1.152 203 A CA 1.375 53.228 52.037 -0.307 0.000 0.708 203 A CB 0.102 18.801 19.000 -0.502 0.000 0.805 203 A HN 0.288 nan 8.150 nan 0.000 0.460 204 G N -2.513 106.206 108.800 -0.135 0.000 2.200 204 G HA2 0.261 4.224 3.960 0.005 0.000 0.145 204 G HA3 0.261 4.224 3.960 0.005 0.000 0.145 204 G C 0.241 175.089 174.900 -0.088 0.000 1.021 204 G CA -0.049 44.999 45.100 -0.086 0.000 0.720 204 G HN 1.343 nan 8.290 nan 0.000 0.494 205 A N 0.418 123.182 122.820 -0.095 0.000 2.524 205 A HA 0.559 4.882 4.320 0.005 0.000 0.250 205 A C 1.147 178.694 177.584 -0.062 0.000 1.078 205 A CA 1.287 53.274 52.037 -0.083 0.000 0.761 205 A CB 0.339 19.289 19.000 -0.083 0.000 1.012 205 A HN 0.580 nan 8.150 nan 0.000 0.500 206 E N 1.451 121.617 120.200 -0.056 0.000 2.107 206 E HA -0.049 4.304 4.350 0.005 0.000 0.191 206 E C 0.646 177.227 176.600 -0.032 0.000 0.982 206 E CA 1.417 57.796 56.400 -0.035 0.000 0.809 206 E CB 0.190 29.876 29.700 -0.024 0.000 0.756 206 E HN 0.721 nan 8.360 nan 0.000 0.459 207 T N -1.130 113.399 114.554 -0.042 0.000 2.821 207 T HA 0.455 4.808 4.350 0.005 0.000 0.306 207 T C -1.825 172.846 174.700 -0.050 0.000 1.313 207 T CA -0.813 61.264 62.100 -0.038 0.000 1.012 207 T CB 1.752 70.606 68.868 -0.023 0.000 1.298 207 T HN -0.146 nan 8.240 nan 0.000 0.502 208 V N 4.137 124.017 119.914 -0.056 0.000 2.540 208 V HA 0.686 4.810 4.120 0.005 0.000 0.302 208 V C -0.088 175.974 176.094 -0.053 0.000 1.035 208 V CA -0.789 61.466 62.300 -0.076 0.000 0.873 208 V CB 1.343 33.087 31.823 -0.131 0.000 0.992 208 V HN 0.827 nan 8.190 nan 0.000 0.428 209 I N 1.143 121.704 120.570 -0.015 0.000 2.740 209 I HA 0.695 4.868 4.170 0.005 0.000 0.303 209 I C 0.266 176.353 176.117 -0.050 0.000 1.044 209 I CA -0.256 61.056 61.300 0.021 0.000 1.064 209 I CB 2.523 40.591 38.000 0.113 0.000 1.249 209 I HN 0.382 nan 8.210 nan 0.000 0.433 210 S N 1.833 117.485 115.700 -0.079 0.000 2.559 210 S HA 0.353 4.827 4.470 0.005 0.000 0.226 210 S C 0.562 175.160 174.600 -0.005 0.000 1.030 210 S CA -0.354 57.710 58.200 -0.227 0.000 0.956 210 S CB 0.203 63.273 63.200 -0.217 0.000 0.900 210 S HN 0.597 nan 8.310 nan 0.000 0.510 214 D N 0.550 120.996 120.400 0.077 0.000 2.348 214 D HA 0.076 4.720 4.640 0.005 0.000 0.211 214 D C 1.593 177.951 176.300 0.097 0.000 0.998 214 D CA 0.239 54.287 54.000 0.081 0.000 0.873 214 D CB 0.405 41.239 40.800 0.057 0.000 0.925 214 D HN 0.223 nan 8.370 nan 0.000 0.524 215 L N 1.013 122.303 121.223 0.111 0.000 1.997 215 L HA -0.190 4.154 4.340 0.005 0.000 0.216 215 L C -0.510 176.406 176.870 0.076 0.000 1.074 215 L CA 1.883 56.773 54.840 0.082 0.000 0.763 215 L CB -1.401 40.716 42.059 0.096 0.000 0.890 215 L HN 0.062 nan 8.230 nan 0.000 0.434 216 P HA -0.178 nan 4.420 nan 0.000 0.215 216 P C 1.385 178.729 177.300 0.073 0.000 1.153 216 P CA 1.887 65.035 63.100 0.081 0.000 0.853 216 P CB -0.038 31.713 31.700 0.085 0.000 0.788 217 A N -0.774 122.096 122.820 0.083 0.000 1.898 217 A HA -0.136 4.187 4.320 0.005 0.000 0.216 217 A C 2.345 179.962 177.584 0.055 0.000 1.181 217 A CA 1.710 53.786 52.037 0.065 0.000 0.620 217 A CB -1.649 17.389 19.000 0.063 0.000 0.819 217 A HN 0.030 nan 8.150 nan 0.000 0.442 218 V N 0.160 120.104 119.914 0.050 0.000 2.427 218 V HA -0.237 3.887 4.120 0.005 0.000 0.248 218 V C 2.399 178.523 176.094 0.050 0.000 1.051 218 V CA 1.897 64.220 62.300 0.039 0.000 1.048 218 V CB -0.611 31.227 31.823 0.025 0.000 0.666 218 V HN 0.558 nan 8.190 nan 0.000 0.456 219 I N 0.326 120.925 120.570 0.048 0.000 2.202 219 I HA -0.212 3.961 4.170 0.005 0.000 0.242 219 I C 2.694 178.917 176.117 0.177 0.000 1.091 219 I CA 1.407 62.760 61.300 0.088 0.000 1.368 219 I CB -0.609 37.408 38.000 0.028 0.000 1.058 219 I HN 0.281 nan 8.210 nan 0.000 0.410 220 A N 0.996 123.881 122.820 0.109 0.000 1.883 220 A HA -0.072 4.251 4.320 0.005 0.000 0.217 220 A C 1.765 179.391 177.584 0.070 0.000 1.186 220 A CA 1.500 53.587 52.037 0.083 0.000 0.624 220 A CB -0.898 18.134 19.000 0.054 0.000 0.822 220 A HN 0.401 nan 8.150 nan 0.000 0.444 224 E N 0.000 120.178 120.200 -0.037 0.000 2.725 224 E HA 0.000 4.353 4.350 0.005 0.000 0.291 224 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 224 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440