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 2fir_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.041 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 4.174 124.119 119.914 0.052 0.000 2.481 17 V HA 0.665 4.793 4.120 0.013 0.000 0.286 17 V C 1.248 177.364 176.094 0.036 0.000 1.042 17 V CA 0.569 62.892 62.300 0.038 0.000 0.928 17 V CB 1.223 33.069 31.823 0.039 0.000 0.986 17 V HN 1.139 nan 8.190 nan 0.000 0.462 18 G N 3.378 112.187 108.800 0.015 0.000 2.153 18 G HA2 -0.169 3.799 3.960 0.013 0.000 0.252 18 G HA3 -0.169 3.799 3.960 0.013 0.000 0.252 18 G C 0.529 175.431 174.900 0.004 0.000 0.994 18 G CA 0.283 45.383 45.100 -0.000 0.000 0.698 18 G HN 1.305 nan 8.290 nan 0.000 0.521 19 G N -0.961 107.849 108.800 0.016 0.000 2.543 19 G HA2 0.670 4.638 3.960 0.013 0.000 0.267 19 G HA3 0.670 4.638 3.960 0.013 0.000 0.267 19 G C -0.055 174.845 174.900 -0.000 0.000 1.406 19 G CA -0.328 44.781 45.100 0.015 0.000 1.048 19 G HN 0.458 nan 8.290 nan 0.000 0.548 20 K N -1.479 118.918 120.400 -0.006 0.000 2.444 20 K HA 0.501 4.828 4.320 0.013 0.000 0.252 20 K C -1.043 175.545 176.600 -0.020 0.000 0.993 20 K CA -0.794 55.486 56.287 -0.011 0.000 0.847 20 K CB 2.765 35.260 32.500 -0.009 0.000 1.340 20 K HN 0.200 nan 8.250 nan 0.000 0.446 21 V N 1.518 121.426 119.914 -0.010 0.000 2.572 21 V HA -0.020 4.108 4.120 0.013 0.000 0.291 21 V C 0.188 176.279 176.094 -0.005 0.000 1.039 21 V CA -0.550 61.750 62.300 -0.001 0.000 1.055 21 V CB 0.881 32.729 31.823 0.041 0.000 0.969 21 V HN 0.804 nan 8.190 nan 0.000 0.482 22 c N 9.062 127.646 118.600 -0.027 0.000 2.566 22 c HA 0.360 4.938 4.570 0.013 0.000 0.393 22 c C -1.885 172.182 174.090 -0.038 0.000 1.309 22 c CA -1.622 54.669 56.329 -0.063 0.000 1.801 22 c CB -0.134 42.298 42.510 -0.129 0.000 2.493 22 c HN 0.763 nan 8.230 nan 0.000 0.575 23 P HA 0.041 nan 4.420 nan 0.000 0.266 23 P C -0.717 176.424 177.300 -0.265 0.000 1.195 23 P CA 0.217 63.235 63.100 -0.137 0.000 0.768 23 P CB 0.396 32.032 31.700 -0.105 0.000 0.838 24 K N 2.568 122.680 120.400 -0.480 0.000 2.437 24 K HA 0.125 4.453 4.320 0.013 0.000 0.277 24 K C 1.137 177.630 176.600 -0.178 0.000 1.073 24 K CA 1.147 57.120 56.287 -0.524 0.000 1.105 24 K CB -0.973 31.177 32.500 -0.584 0.000 0.881 24 K HN 0.784 nan 8.250 nan 0.000 0.475 25 G N 3.653 112.383 108.800 -0.116 0.000 2.213 25 G HA2 -0.232 3.736 3.960 0.013 0.000 0.226 25 G HA3 -0.232 3.736 3.960 0.013 0.000 0.226 25 G C 0.505 175.227 174.900 -0.296 0.000 0.992 25 G CA 0.226 45.233 45.100 -0.155 0.000 0.632 25 G HN 0.738 nan 8.290 nan 0.000 0.511 26 E N -0.821 119.205 120.200 -0.289 0.000 2.479 26 E HA 0.258 4.616 4.350 0.013 0.000 0.193 26 E C 0.355 176.656 176.600 -0.499 0.000 1.049 26 E CA 0.514 56.705 56.400 -0.349 0.000 0.870 26 E CB 0.256 29.809 29.700 -0.244 0.000 0.944 26 E HN 0.416 nan 8.360 nan 0.000 0.492 27 c N 1.684 119.969 118.600 -0.525 0.000 3.290 27 c HA 0.193 4.771 4.570 0.013 0.000 0.206 27 c C -1.401 172.233 174.090 -0.759 0.000 1.639 27 c CA -1.044 54.881 56.329 -0.674 0.000 1.408 27 c CB 0.215 42.503 42.510 -0.370 0.000 2.197 27 c HN 0.292 nan 8.230 nan 0.000 0.508 28 P HA -0.099 nan 4.420 nan 0.000 0.228 28 P C 0.626 177.698 177.300 -0.380 0.000 1.151 28 P CA 1.344 64.085 63.100 -0.598 0.000 0.770 28 P CB 0.006 31.372 31.700 -0.557 0.000 0.786 29 W N -0.935 120.356 121.300 -0.015 0.000 3.220 29 W HA 0.439 5.109 4.660 0.017 0.000 0.328 29 W C 0.673 177.227 176.519 0.059 0.000 1.205 29 W CA -0.689 56.673 57.345 0.029 0.000 1.773 29 W CB -1.435 28.037 29.460 0.020 0.000 1.086 29 W HN -0.143 nan 8.180 nan 0.000 0.622 30 Q N 2.250 122.121 119.800 0.119 0.000 2.311 30 Q HA 0.317 4.665 4.340 0.013 0.000 0.272 30 Q C -0.675 175.473 176.000 0.248 0.000 1.012 30 Q CA 0.209 56.117 55.803 0.176 0.000 0.891 30 Q CB 1.006 29.755 28.738 0.017 0.000 1.201 30 Q HN 0.101 nan 8.270 nan 0.000 0.391 31 V N 5.337 125.423 119.914 0.287 0.000 2.555 31 V HA 0.416 4.544 4.120 0.013 0.000 0.302 31 V C -0.849 175.439 176.094 0.324 0.000 1.038 31 V CA -1.023 61.438 62.300 0.269 0.000 0.887 31 V CB 1.532 33.482 31.823 0.212 0.000 0.991 31 V HN 0.781 nan 8.190 nan 0.000 0.434 32 L N 5.966 127.315 121.223 0.210 0.000 2.272 32 L HA 0.580 4.928 4.340 0.013 0.000 0.289 32 L C -0.681 176.201 176.870 0.021 0.000 1.032 32 L CA 0.184 55.052 54.840 0.048 0.000 0.810 32 L CB 0.901 42.732 42.059 -0.381 0.000 1.205 32 L HN 0.543 nan 8.230 nan 0.000 0.422 33 L N 6.399 127.645 121.223 0.037 0.000 2.289 33 L HA 0.505 4.852 4.340 0.013 0.000 0.285 33 L C -0.666 176.189 176.870 -0.025 0.000 1.049 33 L CA -0.455 54.404 54.840 0.031 0.000 0.804 33 L CB 1.311 43.404 42.059 0.057 0.000 1.195 33 L HN 0.577 nan 8.230 nan 0.000 0.428 34 L N 3.977 125.188 121.223 -0.019 0.000 2.362 34 L HA 0.713 5.061 4.340 0.013 0.000 0.271 34 L C -0.382 176.471 176.870 -0.029 0.000 1.002 34 L CA -0.649 54.166 54.840 -0.042 0.000 0.818 34 L CB 2.390 44.421 42.059 -0.046 0.000 1.298 34 L HN 0.332 nan 8.230 nan 0.000 0.420 38 G N 0.582 109.359 108.800 -0.038 0.000 2.225 38 G HA2 -0.226 3.742 3.960 0.013 0.000 0.254 38 G HA3 -0.226 3.742 3.960 0.013 0.000 0.254 38 G C 0.298 175.170 174.900 -0.046 0.000 0.988 38 G CA 0.325 45.403 45.100 -0.037 0.000 0.625 38 G HN 0.713 nan 8.290 nan 0.000 0.527 39 A N 0.098 122.887 122.820 -0.052 0.000 2.302 39 A HA 0.715 5.043 4.320 0.013 0.000 0.285 39 A C 0.541 178.083 177.584 -0.071 0.000 1.105 39 A CA 0.341 52.343 52.037 -0.059 0.000 0.816 39 A CB 0.575 19.543 19.000 -0.054 0.000 1.067 39 A HN 0.580 nan 8.150 nan 0.000 0.489 40 Q N 0.597 120.350 119.800 -0.079 0.000 2.289 40 Q HA 0.214 4.562 4.340 0.013 0.000 0.273 40 Q C 0.046 176.002 176.000 -0.073 0.000 1.029 40 Q CA -0.044 55.706 55.803 -0.089 0.000 0.896 40 Q CB 0.555 29.237 28.738 -0.094 0.000 1.182 40 Q HN 0.746 nan 8.270 nan 0.000 0.385 41 L N 4.088 125.264 121.223 -0.078 0.000 2.541 41 L HA 0.364 4.712 4.340 0.013 0.000 0.187 41 L C -0.394 176.418 176.870 -0.098 0.000 1.098 41 L CA 0.906 55.686 54.840 -0.101 0.000 0.846 41 L CB 0.979 42.955 42.059 -0.139 0.000 1.151 41 L HN 0.774 nan 8.230 nan 0.000 0.492 42 c N -2.230 116.329 118.600 -0.068 0.000 3.253 42 c HA 0.718 5.296 4.570 0.013 0.000 0.362 42 c C 0.295 174.424 174.090 0.066 0.000 1.487 42 c CA -0.598 55.711 56.329 -0.033 0.000 1.179 42 c CB 0.882 43.300 42.510 -0.153 0.000 1.660 42 c HN 0.546 nan 8.230 nan 0.000 0.438 43 G N -0.638 108.226 108.800 0.107 0.000 2.705 43 G HA2 0.813 4.781 3.960 0.013 0.000 0.299 43 G HA3 0.813 4.781 3.960 0.013 0.000 0.299 43 G C -0.455 174.542 174.900 0.161 0.000 1.315 43 G CA 0.180 45.398 45.100 0.196 0.000 1.045 43 G HN 1.511 nan 8.290 nan 0.000 0.517 44 G N -2.175 106.746 108.800 0.201 0.000 2.559 44 G HA2 0.553 4.520 3.960 0.013 0.000 0.291 44 G HA3 0.553 4.520 3.960 0.013 0.000 0.291 44 G C -1.442 173.590 174.900 0.220 0.000 1.424 44 G CA -0.371 44.847 45.100 0.196 0.000 0.786 44 G HN 0.718 nan 8.290 nan 0.000 0.485 45 T N 0.742 115.428 114.554 0.219 0.000 2.881 45 T HA 0.445 4.802 4.350 0.013 0.000 0.291 45 T C -0.646 174.196 174.700 0.237 0.000 0.990 45 T CA -0.372 61.873 62.100 0.241 0.000 0.976 45 T CB 1.675 70.664 68.868 0.202 0.000 0.970 45 T HN 0.540 nan 8.240 nan 0.000 0.438 46 L N 5.273 126.657 121.223 0.269 0.000 2.418 46 L HA 0.410 4.757 4.340 0.013 0.000 0.274 46 L C 0.991 177.998 176.870 0.228 0.000 1.135 46 L CA 0.160 55.148 54.840 0.247 0.000 0.870 46 L CB 0.062 42.270 42.059 0.248 0.000 1.154 46 L HN 0.786 nan 8.230 nan 0.000 0.462 47 I N 0.834 121.533 120.570 0.215 0.000 4.070 47 I HA 0.424 4.602 4.170 0.013 0.000 0.328 47 I C -0.110 176.113 176.117 0.177 0.000 1.298 47 I CA -0.141 61.264 61.300 0.176 0.000 1.173 47 I CB -0.058 38.036 38.000 0.157 0.000 1.051 47 I HN 0.724 nan 8.210 nan 0.000 0.409 48 N N -0.775 118.050 118.700 0.209 0.000 3.373 48 N HA 0.080 4.828 4.740 0.013 0.000 0.275 48 N C 0.524 176.137 175.510 0.172 0.000 1.489 48 N CA -0.032 53.133 53.050 0.191 0.000 0.872 48 N CB 0.268 38.887 38.487 0.219 0.000 1.555 48 N HN -0.048 nan 8.380 nan 0.000 0.500 49 T N -2.652 111.981 114.554 0.132 0.000 3.007 49 T HA 0.081 4.438 4.350 0.013 0.000 0.270 49 T C 1.042 175.763 174.700 0.035 0.000 1.107 49 T CA 0.893 63.043 62.100 0.082 0.000 1.118 49 T CB -0.356 68.545 68.868 0.055 0.000 0.889 49 T HN 0.483 nan 8.240 nan 0.000 0.506 50 I N -1.919 118.665 120.570 0.023 0.000 4.312 50 I HA 0.346 4.523 4.170 0.013 0.000 0.324 50 I C -0.191 175.745 176.117 -0.302 0.000 1.298 50 I CA -0.195 60.984 61.300 -0.201 0.000 1.231 50 I CB 0.195 37.980 38.000 -0.358 0.000 1.152 50 I HN 0.282 nan 8.210 nan 0.000 0.421 51 W N 0.939 122.273 121.300 0.057 0.000 2.573 51 W HA 0.561 5.230 4.660 0.014 0.000 0.326 51 W C -0.415 176.155 176.519 0.086 0.000 1.049 51 W CA -0.655 56.727 57.345 0.062 0.000 1.220 51 W CB 1.659 31.149 29.460 0.051 0.000 1.373 51 W HN -0.435 nan 8.180 nan 0.000 0.507 52 V N 3.549 123.677 119.914 0.358 0.000 2.656 52 V HA 0.507 4.634 4.120 0.013 0.000 0.307 52 V C -0.551 175.704 176.094 0.269 0.000 1.051 52 V CA -1.115 61.344 62.300 0.266 0.000 0.893 52 V CB 1.854 33.801 31.823 0.207 0.000 0.999 52 V HN 0.290 nan 8.190 nan 0.000 0.426 53 V N 3.261 123.313 119.914 0.230 0.000 2.483 53 V HA 0.800 4.927 4.120 0.013 0.000 0.295 53 V C 0.182 176.391 176.094 0.192 0.000 1.035 53 V CA 0.110 62.533 62.300 0.206 0.000 0.896 53 V CB 1.709 33.642 31.823 0.182 0.000 0.986 53 V HN 0.987 nan 8.190 nan 0.000 0.447 54 S N 2.472 118.281 115.700 0.182 0.000 3.121 54 S HA 0.892 5.369 4.470 0.013 0.000 0.324 54 S C -0.919 173.739 174.600 0.097 0.000 1.192 54 S CA 0.133 58.431 58.200 0.162 0.000 0.937 54 S CB 1.629 64.969 63.200 0.233 0.000 1.336 54 S HN 1.175 nan 8.310 nan 0.000 0.664 55 A N 0.394 123.230 122.820 0.027 0.000 2.324 55 A HA 0.809 5.137 4.320 0.013 0.000 0.330 55 A C 0.979 178.503 177.584 -0.101 0.000 1.165 55 A CA 0.057 52.045 52.037 -0.081 0.000 0.813 55 A CB 0.872 19.771 19.000 -0.169 0.000 1.197 55 A HN 1.335 nan 8.150 nan 0.000 0.484 56 A N 1.171 123.880 122.820 -0.186 0.000 1.902 56 A HA -0.170 4.158 4.320 0.013 0.000 0.217 56 A C 1.800 179.223 177.584 -0.267 0.000 1.181 56 A CA 1.879 53.743 52.037 -0.288 0.000 0.623 56 A CB -1.099 17.369 19.000 -0.887 0.000 0.818 56 A HN 1.139 nan 8.150 nan 0.000 0.443 57 H N -1.569 117.355 119.070 -0.244 0.000 2.543 57 H HA -0.094 4.470 4.556 0.013 0.000 0.286 57 H C 1.706 177.000 175.328 -0.057 0.000 1.037 57 H CA 1.359 57.404 56.048 -0.004 0.000 1.250 57 H CB -0.739 29.073 29.762 0.085 0.000 1.373 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 0.739 118.960 118.600 -0.633 0.000 2.437 58 c HA 0.064 4.642 4.570 0.013 0.000 0.283 58 c C 0.632 174.260 174.090 -0.770 0.000 1.424 58 c CA 0.030 55.914 56.329 -0.742 0.000 1.782 58 c CB -1.358 40.587 42.510 -0.942 0.000 1.833 58 c HN 0.297 nan 8.230 nan 0.000 0.532 59 F N 0.803 120.734 119.950 -0.031 0.000 2.458 59 F HA 0.329 4.864 4.527 0.013 0.000 0.330 59 F C 0.523 176.382 175.800 0.097 0.000 1.082 59 F CA -1.115 56.899 58.000 0.024 0.000 0.995 59 F CB 0.052 39.164 39.000 0.187 0.000 1.170 59 F HN -0.118 nan 8.300 nan 0.000 0.478 60 N N 1.930 120.498 118.700 -0.220 0.000 2.985 60 N HA -0.250 4.498 4.740 0.013 0.000 0.303 60 N C 0.222 175.662 175.510 -0.117 0.000 1.067 60 N CA 0.433 53.423 53.050 -0.099 0.000 0.835 60 N CB -0.623 37.822 38.487 -0.070 0.000 0.965 60 N HN 0.687 nan 8.380 nan 0.000 0.616 61 W N 0.232 121.550 121.300 0.028 0.000 2.468 61 W HA -0.055 4.613 4.660 0.014 0.000 0.262 61 W C 1.820 178.342 176.519 0.005 0.000 1.241 61 W CA 0.121 57.481 57.345 0.025 0.000 1.232 61 W CB 0.067 29.535 29.460 0.014 0.000 1.124 61 W HN 0.314 nan 8.180 nan 0.000 0.597 62 R N -0.023 120.579 120.500 0.171 0.000 2.317 62 R HA 0.050 4.397 4.340 0.013 0.000 0.208 62 R C 0.322 176.643 176.300 0.035 0.000 0.914 62 R CA 0.314 56.464 56.100 0.084 0.000 1.060 62 R CB -0.170 30.162 30.300 0.053 0.000 1.015 62 R HN 0.061 nan 8.270 nan 0.000 0.498 63 N N 0.683 119.399 118.700 0.027 0.000 2.380 63 N HA 0.159 4.907 4.740 0.013 0.000 0.255 63 N C -0.719 174.792 175.510 0.001 0.000 1.158 63 N CA 0.090 53.139 53.050 -0.001 0.000 0.878 63 N CB 0.620 39.094 38.487 -0.021 0.000 1.138 63 N HN 0.058 nan 8.380 nan 0.000 0.509 64 L N 1.146 122.390 121.223 0.034 0.000 2.275 64 L HA 0.441 4.788 4.340 0.013 0.000 0.288 64 L C -0.482 176.419 176.870 0.052 0.000 1.046 64 L CA -0.383 54.493 54.840 0.060 0.000 0.805 64 L CB 1.118 43.255 42.059 0.130 0.000 1.193 64 L HN -0.117 nan 8.230 nan 0.000 0.426 65 I N 2.868 123.463 120.570 0.041 0.000 2.569 65 I HA 0.551 4.729 4.170 0.013 0.000 0.296 65 I C 0.113 176.258 176.117 0.046 0.000 1.028 65 I CA -0.614 60.705 61.300 0.033 0.000 1.082 65 I CB 1.940 39.945 38.000 0.008 0.000 1.264 65 I HN 0.539 nan 8.210 nan 0.000 0.429 66 A N 6.272 129.124 122.820 0.052 0.000 2.331 66 A HA 0.774 5.101 4.320 0.013 0.000 0.320 66 A C -0.855 176.759 177.584 0.049 0.000 1.138 66 A CA -0.494 51.582 52.037 0.066 0.000 0.790 66 A CB 1.195 20.246 19.000 0.085 0.000 1.206 66 A HN 0.394 nan 8.150 nan 0.000 0.470 67 V N 4.179 124.118 119.914 0.042 0.000 2.409 67 V HA 0.390 4.518 4.120 0.013 0.000 0.291 67 V C -0.380 175.759 176.094 0.075 0.000 1.020 67 V CA -0.658 61.663 62.300 0.035 0.000 0.848 67 V CB 1.202 33.018 31.823 -0.013 0.000 0.990 67 V HN 0.760 nan 8.190 nan 0.000 0.430 68 L N 3.132 124.405 121.223 0.083 0.000 2.352 68 L HA 0.685 5.033 4.340 0.013 0.000 0.269 68 L C 1.294 178.224 176.870 0.099 0.000 1.034 68 L CA 0.827 55.732 54.840 0.108 0.000 0.806 68 L CB 1.089 43.206 42.059 0.097 0.000 1.244 68 L HN 0.950 nan 8.230 nan 0.000 0.447 69 G N 1.951 110.820 108.800 0.115 0.000 2.162 69 G HA2 -0.271 3.697 3.960 0.013 0.000 0.260 69 G HA3 -0.271 3.697 3.960 0.013 0.000 0.260 69 G C 0.350 175.325 174.900 0.125 0.000 0.976 69 G CA 0.619 45.782 45.100 0.105 0.000 0.655 69 G HN 0.620 nan 8.290 nan 0.000 0.533 70 E N -0.629 119.677 120.200 0.177 0.000 2.373 70 E HA 0.599 4.957 4.350 0.013 0.000 0.263 70 E C 0.868 177.727 176.600 0.431 0.000 1.073 70 E CA 0.120 56.636 56.400 0.193 0.000 0.894 70 E CB 0.634 30.351 29.700 0.030 0.000 1.008 70 E HN 0.521 nan 8.360 nan 0.000 0.420 71 H N 1.019 120.255 119.070 0.277 0.000 1.690 71 H HA 0.223 4.785 4.556 0.010 0.000 0.146 71 H C -1.042 174.495 175.328 0.347 0.000 1.057 71 H CA 0.299 56.540 56.048 0.322 0.000 1.041 71 H CB 0.136 29.972 29.762 0.124 0.000 0.775 71 H HN 0.457 nan 8.280 nan 0.000 0.305 72 D N 1.288 121.629 120.400 -0.098 0.000 2.414 72 D HA 0.167 4.815 4.640 0.013 0.000 0.232 72 D C 0.985 177.184 176.300 -0.167 0.000 1.070 72 D CA -0.315 53.577 54.000 -0.180 0.000 0.839 72 D CB 0.930 41.650 40.800 -0.134 0.000 1.079 72 D HN 0.439 nan 8.370 nan 0.000 0.521 73 L N 2.503 123.603 121.223 -0.204 0.000 2.353 73 L HA -0.103 4.245 4.340 0.013 0.000 0.220 73 L C 2.001 178.709 176.870 -0.271 0.000 1.133 73 L CA 1.000 55.657 54.840 -0.306 0.000 0.798 73 L CB -0.434 41.421 42.059 -0.339 0.000 0.922 73 L HN 0.397 nan 8.230 nan 0.000 0.445 74 S N -2.177 113.406 115.700 -0.195 0.000 2.558 74 S HA 0.093 4.571 4.470 0.013 0.000 0.217 74 S C 0.617 175.112 174.600 -0.174 0.000 0.975 74 S CA -0.129 57.976 58.200 -0.158 0.000 0.912 74 S CB 0.200 63.344 63.200 -0.093 0.000 0.776 74 S HN 0.267 nan 8.310 nan 0.000 0.526 75 E N 1.401 121.470 120.200 -0.217 0.000 2.275 75 E HA 0.331 4.688 4.350 0.013 0.000 0.270 75 E C -1.354 175.096 176.600 -0.250 0.000 0.882 75 E CA -0.498 55.800 56.400 -0.170 0.000 0.758 75 E CB 1.297 30.957 29.700 -0.067 0.000 1.195 75 E HN 0.388 nan 8.360 nan 0.000 0.419 76 H N 2.031 121.085 119.070 -0.028 0.000 2.517 76 H HA 0.259 4.809 4.556 -0.011 0.000 0.317 76 H C -0.378 174.935 175.328 -0.025 0.000 1.080 76 H CA -0.282 55.748 56.048 -0.030 0.000 1.301 76 H CB 1.183 30.924 29.762 -0.033 0.000 1.425 76 H HN 0.523 nan 8.280 nan 0.000 0.471 77 D N 0.238 120.684 120.400 0.077 0.000 2.533 77 D HA 0.189 4.836 4.640 0.013 0.000 0.247 77 D C 1.309 177.613 176.300 0.007 0.000 1.056 77 D CA -0.957 53.057 54.000 0.024 0.000 1.054 77 D CB 0.250 41.039 40.800 -0.017 0.000 1.400 77 D HN 0.445 nan 8.370 nan 0.000 0.533 78 G N -1.014 107.773 108.800 -0.021 0.000 2.807 78 G HA2 -0.078 3.889 3.960 0.013 0.000 0.207 78 G HA3 -0.078 3.889 3.960 0.013 0.000 0.207 78 G C 0.167 175.042 174.900 -0.043 0.000 1.151 78 G CA 0.194 45.278 45.100 -0.025 0.000 0.800 78 G HN 0.423 nan 8.290 nan 0.000 0.523 79 D N 0.146 120.500 120.400 -0.077 0.000 2.366 79 D HA 0.059 4.707 4.640 0.013 0.000 0.205 79 D C 0.868 177.157 176.300 -0.018 0.000 1.022 79 D CA 0.098 54.039 54.000 -0.098 0.000 0.868 79 D CB 0.285 40.906 40.800 -0.299 0.000 0.953 79 D HN 0.411 nan 8.370 nan 0.000 0.514 80 E N 1.177 121.381 120.200 0.007 0.000 2.344 80 E HA 0.231 4.589 4.350 0.013 0.000 0.270 80 E C -0.083 176.537 176.600 0.033 0.000 1.021 80 E CA 0.240 56.663 56.400 0.039 0.000 0.887 80 E CB 0.684 30.426 29.700 0.069 0.000 0.997 80 E HN 0.090 nan 8.360 nan 0.000 0.429 81 Q N 1.680 121.503 119.800 0.039 0.000 2.290 81 Q HA 0.340 4.688 4.340 0.013 0.000 0.269 81 Q C -1.204 174.815 176.000 0.033 0.000 1.016 81 Q CA -0.509 55.313 55.803 0.031 0.000 0.754 81 Q CB 2.208 30.967 28.738 0.035 0.000 1.247 81 Q HN 0.371 nan 8.270 nan 0.000 0.451 82 S N 2.312 118.025 115.700 0.022 0.000 2.525 82 S HA 0.642 5.120 4.470 0.013 0.000 0.290 82 S C -0.454 174.162 174.600 0.026 0.000 1.152 82 S CA -0.861 57.352 58.200 0.022 0.000 1.072 82 S CB 0.943 64.148 63.200 0.008 0.000 1.027 82 S HN 0.351 nan 8.310 nan 0.000 0.500 83 R N 1.431 121.951 120.500 0.034 0.000 2.698 83 R HA 0.399 4.747 4.340 0.013 0.000 0.275 83 R C -0.773 175.556 176.300 0.049 0.000 1.001 83 R CA -0.739 55.388 56.100 0.044 0.000 0.896 83 R CB 1.485 31.807 30.300 0.036 0.000 1.218 83 R HN 0.627 nan 8.270 nan 0.000 0.462 84 R N 0.606 121.144 120.500 0.064 0.000 2.490 84 R HA 0.307 4.655 4.340 0.013 0.000 0.280 84 R C -0.078 176.250 176.300 0.048 0.000 1.077 84 R CA -0.550 55.571 56.100 0.036 0.000 1.065 84 R CB 0.713 30.998 30.300 -0.025 0.000 1.003 84 R HN 0.166 nan 8.270 nan 0.000 0.470 85 V N 3.282 123.220 119.914 0.039 0.000 2.389 85 V HA 0.075 4.202 4.120 0.013 0.000 0.264 85 V C 1.092 177.198 176.094 0.020 0.000 1.049 85 V CA 0.262 62.584 62.300 0.037 0.000 0.932 85 V CB 0.783 32.649 31.823 0.072 0.000 1.011 85 V HN 1.015 nan 8.190 nan 0.000 0.475 86 A N 4.393 127.210 122.820 -0.006 0.000 1.872 86 A HA 0.014 4.342 4.320 0.013 0.000 0.214 86 A C 1.035 178.603 177.584 -0.026 0.000 1.187 86 A CA 0.917 52.945 52.037 -0.016 0.000 0.614 86 A CB 0.044 19.035 19.000 -0.014 0.000 0.826 86 A HN 0.727 nan 8.150 nan 0.000 0.442 87 Q N -1.324 118.449 119.800 -0.045 0.000 2.359 87 Q HA 0.577 4.925 4.340 0.013 0.000 0.274 87 Q C -2.093 173.891 176.000 -0.027 0.000 1.074 87 Q CA -0.487 55.296 55.803 -0.034 0.000 0.810 87 Q CB 2.526 31.255 28.738 -0.015 0.000 1.342 87 Q HN 0.081 nan 8.270 nan 0.000 0.427 88 V N 5.181 125.048 119.914 -0.079 0.000 2.376 88 V HA 0.463 4.591 4.120 0.013 0.000 0.287 88 V C -0.638 175.391 176.094 -0.108 0.000 1.015 88 V CA -0.444 61.759 62.300 -0.161 0.000 0.834 88 V CB 1.261 32.877 31.823 -0.344 0.000 1.001 88 V HN 0.687 nan 8.190 nan 0.000 0.428 89 I N 6.153 126.720 120.570 -0.005 0.000 2.354 89 I HA 0.562 4.740 4.170 0.013 0.000 0.292 89 I C -0.385 175.846 176.117 0.191 0.000 0.989 89 I CA -0.259 61.074 61.300 0.055 0.000 1.188 89 I CB 1.599 39.598 38.000 -0.001 0.000 1.342 89 I HN 0.411 nan 8.210 nan 0.000 0.457 90 I N 7.013 127.725 120.570 0.237 0.000 2.828 90 I HA 0.420 4.597 4.170 0.013 0.000 0.302 90 I C -2.521 173.797 176.117 0.335 0.000 1.101 90 I CA -2.276 59.173 61.300 0.249 0.000 1.031 90 I CB 3.123 41.188 38.000 0.108 0.000 1.231 90 I HN 0.234 nan 8.210 nan 0.000 0.427 91 P HA 0.076 nan 4.420 nan 0.000 0.271 91 P C 0.316 177.679 177.300 0.106 0.000 1.216 91 P CA -0.174 62.945 63.100 0.030 0.000 0.771 91 P CB 0.727 32.185 31.700 -0.402 0.000 0.864 92 S N 0.527 116.304 115.700 0.129 0.000 2.474 92 S HA -0.130 4.347 4.470 0.013 0.000 0.235 92 S C 1.503 176.123 174.600 0.033 0.000 0.997 92 S CA 1.466 59.722 58.200 0.094 0.000 0.949 92 S CB -1.426 61.827 63.200 0.089 0.000 0.766 92 S HN 0.561 nan 8.310 nan 0.000 0.517 93 T N -1.878 112.644 114.554 -0.053 0.000 2.995 93 T HA 0.025 4.383 4.350 0.013 0.000 0.269 93 T C 0.556 175.237 174.700 -0.031 0.000 1.091 93 T CA 0.027 62.045 62.100 -0.137 0.000 1.128 93 T CB -0.816 67.774 68.868 -0.463 0.000 0.891 93 T HN 0.487 nan 8.240 nan 0.000 0.492 94 Y N 2.227 122.484 120.300 -0.072 0.000 2.511 94 Y HA 0.424 4.982 4.550 0.013 0.000 0.332 94 Y C -0.647 175.271 175.900 0.030 0.000 1.177 94 Y CA -1.213 56.900 58.100 0.023 0.000 1.422 94 Y CB 0.571 39.045 38.460 0.023 0.000 1.271 94 Y HN -0.063 nan 8.280 nan 0.000 0.550 95 V N 9.133 128.561 119.914 -0.810 0.000 2.378 95 V HA 0.320 4.448 4.120 0.013 0.000 0.288 95 V C -2.241 173.301 176.094 -0.920 0.000 1.016 95 V CA -2.246 59.689 62.300 -0.608 0.000 0.840 95 V CB 1.487 33.131 31.823 -0.298 0.000 0.994 95 V HN 0.751 nan 8.190 nan 0.000 0.431 96 P HA 0.216 nan 4.420 nan 0.000 0.264 96 P C 0.990 178.201 177.300 -0.149 0.000 1.183 96 P CA 1.454 64.427 63.100 -0.212 0.000 0.763 96 P CB 0.644 32.365 31.700 0.034 0.000 0.807 97 G N 1.214 109.989 108.800 -0.041 0.000 2.195 97 G HA2 -0.222 3.746 3.960 0.013 0.000 0.246 97 G HA3 -0.222 3.746 3.960 0.013 0.000 0.246 97 G C 0.479 175.310 174.900 -0.116 0.000 0.984 97 G CA 0.452 45.518 45.100 -0.057 0.000 0.633 97 G HN 0.786 nan 8.290 nan 0.000 0.525 98 T N -3.196 111.257 114.554 -0.168 0.000 2.855 98 T HA 0.704 5.062 4.350 0.013 0.000 0.275 98 T C 1.444 176.065 174.700 -0.132 0.000 1.022 98 T CA 1.345 63.328 62.100 -0.194 0.000 0.977 98 T CB 1.381 70.119 68.868 -0.217 0.000 1.559 98 T HN 0.812 nan 8.240 nan 0.000 0.600 99 T N -2.910 111.526 114.554 -0.197 0.000 2.964 99 T HA 0.273 4.631 4.350 0.013 0.000 0.250 99 T C 0.696 175.404 174.700 0.013 0.000 0.982 99 T CA -0.302 61.680 62.100 -0.197 0.000 0.959 99 T CB -0.469 67.921 68.868 -0.797 0.000 1.141 99 T HN 0.482 nan 8.240 nan 0.000 0.494 100 N N 2.320 121.013 118.700 -0.011 0.000 2.492 100 N HA 0.080 4.828 4.740 0.013 0.000 0.262 100 N C -0.265 175.275 175.510 0.051 0.000 1.202 100 N CA 0.510 53.538 53.050 -0.036 0.000 0.926 100 N CB -0.446 37.987 38.487 -0.090 0.000 1.078 100 N HN 0.346 nan 8.380 nan 0.000 0.454 101 H N -0.019 119.072 119.070 0.035 0.000 2.882 101 H HA -0.180 4.383 4.556 0.013 0.000 0.314 101 H C -0.849 174.378 175.328 -0.168 0.000 1.270 101 H CA 0.365 56.330 56.048 -0.137 0.000 1.165 101 H CB -1.302 28.332 29.762 -0.212 0.000 1.436 101 H HN 0.571 nan 8.280 nan 0.000 0.431 102 D N 1.228 121.593 120.400 -0.057 0.000 2.619 102 D HA 0.438 5.085 4.640 0.013 0.000 0.224 102 D C 0.268 176.447 176.300 -0.201 0.000 1.133 102 D CA -0.040 53.893 54.000 -0.112 0.000 1.017 102 D CB -0.300 40.551 40.800 0.085 0.000 1.077 102 D HN 0.502 nan 8.370 nan 0.000 0.503 103 I N 0.497 120.874 120.570 -0.321 0.000 2.752 103 I HA 0.674 4.851 4.170 0.013 0.000 0.295 103 I C -1.868 174.173 176.117 -0.127 0.000 1.219 103 I CA -0.690 60.444 61.300 -0.276 0.000 1.030 103 I CB 1.856 39.492 38.000 -0.606 0.000 1.259 103 I HN 0.174 nan 8.210 nan 0.000 0.423 104 A N 6.478 129.326 122.820 0.047 0.000 2.455 104 A HA 0.735 5.063 4.320 0.013 0.000 0.300 104 A C -2.099 175.606 177.584 0.201 0.000 1.040 104 A CA -0.474 51.651 52.037 0.145 0.000 0.697 104 A CB 1.703 20.815 19.000 0.187 0.000 1.265 104 A HN 0.661 nan 8.150 nan 0.000 0.407 105 L N 3.236 124.594 121.223 0.224 0.000 2.280 105 L HA 0.673 5.021 4.340 0.013 0.000 0.287 105 L C -1.177 175.855 176.870 0.269 0.000 1.023 105 L CA -0.242 54.734 54.840 0.226 0.000 0.819 105 L CB 0.780 42.890 42.059 0.085 0.000 1.212 105 L HN 0.598 nan 8.230 nan 0.000 0.420 106 L N 5.240 126.651 121.223 0.313 0.000 2.307 106 L HA 0.586 4.933 4.340 0.013 0.000 0.284 106 L C 0.018 176.987 176.870 0.166 0.000 1.023 106 L CA -0.734 54.233 54.840 0.212 0.000 0.810 106 L CB 1.573 43.719 42.059 0.145 0.000 1.231 106 L HN 0.628 nan 8.230 nan 0.000 0.423 107 R N 3.603 124.030 120.500 -0.121 0.000 2.229 107 R HA 0.538 4.885 4.340 0.013 0.000 0.328 107 R C -0.949 175.147 176.300 -0.339 0.000 1.009 107 R CA -0.587 55.112 56.100 -0.668 0.000 0.864 107 R CB 0.866 30.714 30.300 -0.754 0.000 1.085 107 R HN 0.611 nan 8.270 nan 0.000 0.453 108 L N 3.788 124.811 121.223 -0.333 0.000 2.350 108 L HA 0.147 4.495 4.340 0.013 0.000 0.275 108 L C 1.450 178.245 176.870 -0.124 0.000 1.099 108 L CA -0.482 54.272 54.840 -0.142 0.000 0.808 108 L CB 1.090 43.092 42.059 -0.095 0.000 1.149 108 L HN 0.786 nan 8.230 nan 0.000 0.442 109 H N 1.305 120.302 119.070 -0.121 0.000 2.352 109 H HA -0.041 4.523 4.556 0.012 0.000 0.299 109 H C 0.130 175.404 175.328 -0.090 0.000 1.097 109 H CA 1.598 57.587 56.048 -0.098 0.000 1.311 109 H CB 0.471 30.198 29.762 -0.058 0.000 1.377 109 H HN 0.442 nan 8.280 nan 0.000 0.504 110 Q N 0.371 120.047 119.800 -0.206 0.000 2.423 110 Q HA 0.337 4.685 4.340 0.013 0.000 0.278 110 Q C -2.604 173.325 176.000 -0.119 0.000 1.097 110 Q CA -2.325 53.342 55.803 -0.228 0.000 0.809 110 Q CB 2.371 30.999 28.738 -0.183 0.000 1.391 110 Q HN 0.262 nan 8.270 nan 0.000 0.428 111 P HA 0.102 nan 4.420 nan 0.000 0.278 111 P C -0.018 177.269 177.300 -0.021 0.000 1.238 111 P CA -0.323 62.742 63.100 -0.057 0.000 0.794 111 P CB 0.862 32.535 31.700 -0.044 0.000 0.955 112 V N 1.221 121.137 119.914 0.004 0.000 3.133 112 V HA 0.291 4.419 4.120 0.013 0.000 0.305 112 V C 0.136 176.246 176.094 0.028 0.000 1.084 112 V CA -0.453 61.861 62.300 0.024 0.000 1.089 112 V CB 0.615 32.467 31.823 0.048 0.000 1.073 112 V HN 0.253 nan 8.190 nan 0.000 0.477 113 V N 3.754 123.687 119.914 0.031 0.000 2.394 113 V HA 0.334 4.462 4.120 0.013 0.000 0.282 113 V C 0.050 176.170 176.094 0.045 0.000 1.031 113 V CA -0.637 61.682 62.300 0.032 0.000 0.881 113 V CB 1.002 32.840 31.823 0.025 0.000 0.982 113 V HN 0.713 nan 8.190 nan 0.000 0.451 114 L N 5.828 127.080 121.223 0.048 0.000 2.410 114 L HA 0.504 4.852 4.340 0.013 0.000 0.273 114 L C 0.687 177.584 176.870 0.045 0.000 1.144 114 L CA 0.981 55.853 54.840 0.054 0.000 0.863 114 L CB 0.729 42.823 42.059 0.058 0.000 1.140 114 L HN 1.046 nan 8.230 nan 0.000 0.463 115 T N -1.817 112.764 114.554 0.045 0.000 2.778 115 T HA 0.342 4.700 4.350 0.013 0.000 0.293 115 T C 0.550 175.253 174.700 0.004 0.000 1.144 115 T CA -0.700 61.425 62.100 0.041 0.000 1.010 115 T CB 0.884 69.799 68.868 0.078 0.000 1.325 115 T HN 0.329 nan 8.240 nan 0.000 0.515 116 D N -0.187 120.195 120.400 -0.029 0.000 2.265 116 D HA -0.071 4.577 4.640 0.013 0.000 0.208 116 D C 1.393 177.482 176.300 -0.352 0.000 0.977 116 D CA 1.381 55.268 54.000 -0.188 0.000 0.871 116 D CB -0.088 40.559 40.800 -0.254 0.000 0.925 116 D HN 0.604 nan 8.370 nan 0.000 0.485 117 H N -1.454 117.581 119.070 -0.058 0.000 2.652 117 H HA 0.271 4.839 4.556 0.019 0.000 0.274 117 H C -0.155 175.128 175.328 -0.075 0.000 1.021 117 H CA 0.132 56.132 56.048 -0.081 0.000 1.187 117 H CB 1.533 31.265 29.762 -0.052 0.000 1.505 117 H HN -0.111 nan 8.280 nan 0.000 0.530 118 V N 2.219 122.157 119.914 0.039 0.000 2.419 118 V HA 0.284 4.412 4.120 0.013 0.000 0.287 118 V C -0.487 175.632 176.094 0.043 0.000 1.017 118 V CA -0.601 61.724 62.300 0.043 0.000 0.844 118 V CB 2.136 34.003 31.823 0.072 0.000 1.011 118 V HN -0.102 nan 8.190 nan 0.000 0.429 119 V N 6.955 126.900 119.914 0.052 0.000 2.808 119 V HA 0.553 4.681 4.120 0.013 0.000 0.308 119 V C -2.454 173.838 176.094 0.331 0.000 1.099 119 V CA -1.660 60.727 62.300 0.145 0.000 0.920 119 V CB 3.187 35.073 31.823 0.106 0.000 1.014 119 V HN 0.625 nan 8.190 nan 0.000 0.425 120 P HA 0.335 nan 4.420 nan 0.000 0.276 120 P C -0.990 176.495 177.300 0.307 0.000 1.244 120 P CA -0.461 62.831 63.100 0.319 0.000 0.801 120 P CB 1.559 33.378 31.700 0.199 0.000 1.006 121 L N 2.735 124.004 121.223 0.078 0.000 2.312 121 L HA 0.289 4.637 4.340 0.013 0.000 0.281 121 L C -0.457 176.314 176.870 -0.164 0.000 1.070 121 L CA -0.459 54.130 54.840 -0.419 0.000 0.805 121 L CB 0.374 41.993 42.059 -0.734 0.000 1.174 121 L HN 0.423 nan 8.230 nan 0.000 0.434 122 C N 5.295 124.475 119.300 -0.201 0.000 2.648 122 C HA 0.271 4.739 4.460 0.013 0.000 0.415 122 C C 0.353 175.401 174.990 0.097 0.000 1.366 122 C CA -0.816 58.172 59.018 -0.050 0.000 1.756 122 C CB -0.627 27.019 27.740 -0.156 0.000 2.549 122 C HN 0.676 nan 8.230 nan 0.000 0.597 123 L N 7.986 129.290 121.223 0.137 0.000 2.290 123 L HA 0.533 4.881 4.340 0.013 0.000 0.284 123 L C -1.664 175.350 176.870 0.240 0.000 1.078 123 L CA -0.924 54.021 54.840 0.175 0.000 0.815 123 L CB 0.521 42.660 42.059 0.133 0.000 1.162 123 L HN 0.535 nan 8.230 nan 0.000 0.435 124 P HA 0.282 nan 4.420 nan 0.000 0.283 124 P C -1.050 176.364 177.300 0.191 0.000 1.278 124 P CA -0.747 62.535 63.100 0.303 0.000 0.834 124 P CB 1.006 32.911 31.700 0.342 0.000 1.150 125 E N 0.152 120.447 120.200 0.158 0.000 2.398 125 E HA -0.006 4.352 4.350 0.013 0.000 0.263 125 E C 1.419 178.087 176.600 0.114 0.000 1.046 125 E CA -0.055 56.410 56.400 0.109 0.000 0.908 125 E CB 0.759 30.495 29.700 0.060 0.000 0.963 125 E HN 0.376 nan 8.360 nan 0.000 0.431 126 R N 1.425 121.974 120.500 0.080 0.000 2.094 126 R HA -0.211 4.137 4.340 0.013 0.000 0.239 126 R C 2.257 178.569 176.300 0.019 0.000 1.137 126 R CA 2.604 58.736 56.100 0.053 0.000 0.943 126 R CB -0.513 29.816 30.300 0.048 0.000 0.850 126 R HN 0.768 nan 8.270 nan 0.000 0.433 127 T N -1.117 113.452 114.554 0.025 0.000 2.746 127 T HA -0.190 4.168 4.350 0.013 0.000 0.267 127 T C 0.931 175.630 174.700 -0.000 0.000 1.039 127 T CA 0.632 62.733 62.100 0.002 0.000 1.142 127 T CB -0.642 68.230 68.868 0.007 0.000 0.866 127 T HN 0.235 nan 8.240 nan 0.000 0.444 128 F N 3.356 123.223 119.950 -0.138 0.000 2.602 128 F HA 0.416 4.950 4.527 0.013 0.000 0.367 128 F C -0.031 175.610 175.800 -0.265 0.000 1.126 128 F CA -0.451 57.418 58.000 -0.218 0.000 1.321 128 F CB 0.091 38.947 39.000 -0.241 0.000 1.094 128 F HN 0.198 nan 8.300 nan 0.000 0.594 135 F N 1.098 121.041 119.950 -0.011 0.000 2.425 135 F HA 0.755 5.289 4.527 0.013 0.000 0.331 135 F C -0.065 175.730 175.800 -0.008 0.000 1.085 135 F CA -0.224 57.777 58.000 0.002 0.000 1.028 135 F CB 2.307 41.332 39.000 0.041 0.000 1.177 135 F HN -0.057 nan 8.300 nan 0.000 0.487 136 S N 1.967 117.738 115.700 0.119 0.000 2.579 136 S HA 0.635 5.113 4.470 0.013 0.000 0.272 136 S C -1.134 173.447 174.600 -0.032 0.000 1.141 136 S CA -0.845 57.332 58.200 -0.039 0.000 0.843 136 S CB 1.672 64.560 63.200 -0.520 0.000 1.122 136 S HN 0.366 nan 8.310 nan 0.000 0.468 137 L N 2.230 123.487 121.223 0.057 0.000 2.325 137 L HA 0.745 5.093 4.340 0.013 0.000 0.279 137 L C -0.410 176.451 176.870 -0.015 0.000 1.054 137 L CA -0.947 53.925 54.840 0.053 0.000 0.804 137 L CB 1.208 43.312 42.059 0.075 0.000 1.200 137 L HN 0.509 nan 8.230 nan 0.000 0.436 138 V N -0.306 119.636 119.914 0.047 0.000 2.656 138 V HA 0.849 4.977 4.120 0.013 0.000 0.307 138 V C -0.168 175.977 176.094 0.084 0.000 1.051 138 V CA -0.384 61.988 62.300 0.120 0.000 0.893 138 V CB 1.517 33.484 31.823 0.240 0.000 0.999 138 V HN 0.871 nan 8.190 nan 0.000 0.426 139 S N 2.276 118.015 115.700 0.064 0.000 2.704 139 S HA 1.085 5.562 4.470 0.013 0.000 0.296 139 S C 0.010 174.574 174.600 -0.061 0.000 1.138 139 S CA -0.327 57.851 58.200 -0.038 0.000 0.875 139 S CB 1.760 64.892 63.200 -0.113 0.000 1.151 139 S HN 2.464 nan 8.310 nan 0.000 0.500 140 G N -0.904 107.768 108.800 -0.214 0.000 2.336 140 G HA2 0.326 4.294 3.960 0.013 0.000 0.300 140 G HA3 0.326 4.294 3.960 0.013 0.000 0.300 140 G C -1.393 173.346 174.900 -0.269 0.000 1.375 140 G CA -0.826 44.158 45.100 -0.195 0.000 0.885 140 G HN 0.644 nan 8.290 nan 0.000 0.599 141 W N 1.219 122.529 121.300 0.017 0.000 3.102 141 W HA 0.394 5.063 4.660 0.014 0.000 0.401 141 W C 1.147 177.666 176.519 -0.001 0.000 1.070 141 W CA -0.092 57.251 57.345 -0.005 0.000 1.921 141 W CB 0.804 30.252 29.460 -0.020 0.000 1.118 141 W HN 0.850 nan 8.180 nan 0.000 0.647 142 G N 1.110 110.014 108.800 0.174 0.000 2.583 142 G HA2 0.067 4.035 3.960 0.013 0.000 0.275 142 G HA3 0.067 4.035 3.960 0.013 0.000 0.275 142 G C 0.041 174.992 174.900 0.084 0.000 1.342 142 G CA -0.444 44.727 45.100 0.117 0.000 1.030 142 G HN 0.063 nan 8.290 nan 0.000 0.520 143 Q N -0.805 119.032 119.800 0.062 0.000 2.315 143 Q HA 0.097 4.445 4.340 0.013 0.000 0.289 143 Q C 1.207 177.231 176.000 0.040 0.000 1.044 143 Q CA -0.093 55.737 55.803 0.045 0.000 0.920 143 Q CB 0.993 29.752 28.738 0.035 0.000 1.214 143 Q HN 0.389 nan 8.270 nan 0.000 0.392 144 L N 2.527 123.770 121.223 0.033 0.000 2.492 144 L HA 0.111 4.459 4.340 0.013 0.000 0.223 144 L C 0.190 177.073 176.870 0.022 0.000 1.132 144 L CA 0.567 55.422 54.840 0.026 0.000 0.850 144 L CB 0.136 42.208 42.059 0.021 0.000 0.966 144 L HN 0.478 nan 8.230 nan 0.000 0.454 145 L N -1.465 119.770 121.223 0.021 0.000 2.518 145 L HA 0.265 4.613 4.340 0.013 0.000 0.257 145 L C -0.996 175.885 176.870 0.017 0.000 0.980 145 L CA -0.965 53.885 54.840 0.017 0.000 0.837 145 L CB 2.401 44.467 42.059 0.012 0.000 1.410 145 L HN -0.267 nan 8.230 nan 0.000 0.410 146 D N 2.641 123.050 120.400 0.015 0.000 2.472 146 D HA 0.266 4.914 4.640 0.013 0.000 0.248 146 D C 0.104 176.409 176.300 0.009 0.000 1.174 146 D CA 0.935 54.942 54.000 0.012 0.000 0.883 146 D CB 0.402 41.207 40.800 0.009 0.000 1.149 146 D HN 0.442 nan 8.370 nan 0.000 0.488 150 A N -0.433 122.395 122.820 0.013 0.000 2.287 150 A HA 0.775 5.103 4.320 0.013 0.000 0.273 150 A C 1.024 178.623 177.584 0.025 0.000 1.091 150 A CA 0.736 52.782 52.037 0.015 0.000 0.817 150 A CB 0.109 19.115 19.000 0.010 0.000 1.069 150 A HN 1.994 nan 8.150 nan 0.000 0.492 151 T N -0.990 113.583 114.554 0.031 0.000 2.899 151 T HA 0.622 4.980 4.350 0.013 0.000 0.284 151 T C 0.259 174.997 174.700 0.063 0.000 1.004 151 T CA -0.068 62.064 62.100 0.054 0.000 1.043 151 T CB 1.033 69.937 68.868 0.061 0.000 1.013 151 T HN 1.445 nan 8.240 nan 0.000 0.518 152 A N 1.541 124.422 122.820 0.102 0.000 2.340 152 A HA 0.577 4.905 4.320 0.013 0.000 0.268 152 A C 1.163 178.847 177.584 0.166 0.000 1.100 152 A CA -0.832 51.272 52.037 0.112 0.000 0.803 152 A CB -0.037 19.021 19.000 0.097 0.000 1.043 152 A HN 0.964 nan 8.150 nan 0.000 0.488 153 L N 0.274 121.558 121.223 0.101 0.000 2.354 153 L HA 0.133 4.481 4.340 0.013 0.000 0.212 153 L C 0.725 177.656 176.870 0.102 0.000 1.091 153 L CA 0.744 55.623 54.840 0.065 0.000 0.828 153 L CB -0.003 42.053 42.059 -0.004 0.000 0.973 153 L HN 0.731 nan 8.230 nan 0.000 0.461 154 E N 0.717 120.953 120.200 0.060 0.000 2.195 154 E HA 0.265 4.623 4.350 0.013 0.000 0.271 154 E C -1.010 175.533 176.600 -0.094 0.000 0.923 154 E CA -1.049 55.299 56.400 -0.087 0.000 0.790 154 E CB 2.633 32.221 29.700 -0.187 0.000 1.155 154 E HN -0.147 nan 8.360 nan 0.000 0.402 155 L N 3.272 124.343 121.223 -0.254 0.000 2.601 155 L HA -0.009 4.339 4.340 0.013 0.000 0.277 155 L C -0.741 175.905 176.870 -0.373 0.000 1.219 155 L CA 0.960 55.357 54.840 -0.738 0.000 0.915 155 L CB 0.035 41.730 42.059 -0.606 0.000 1.160 155 L HN 0.502 nan 8.230 nan 0.000 0.494 156 M N 5.620 124.991 119.600 -0.381 0.000 2.537 156 M HA 0.521 5.009 4.480 0.013 0.000 0.324 156 M C -0.674 175.533 176.300 -0.156 0.000 1.187 156 M CA -0.541 54.651 55.300 -0.180 0.000 0.993 156 M CB 1.516 34.054 32.600 -0.103 0.000 1.666 156 M HN 0.454 nan 8.290 nan 0.000 0.461 157 V N 3.661 123.526 119.914 -0.083 0.000 2.888 157 V HA 0.762 4.889 4.120 0.013 0.000 0.309 157 V C -2.064 174.033 176.094 0.006 0.000 1.114 157 V CA -0.757 61.513 62.300 -0.050 0.000 0.940 157 V CB 2.761 34.539 31.823 -0.076 0.000 1.021 157 V HN 0.796 nan 8.190 nan 0.000 0.426 158 L N 4.932 126.185 121.223 0.050 0.000 2.422 158 L HA 0.694 5.042 4.340 0.013 0.000 0.264 158 L C -0.859 176.096 176.870 0.141 0.000 0.984 158 L CA -0.196 54.705 54.840 0.102 0.000 0.819 158 L CB 2.233 44.375 42.059 0.139 0.000 1.330 158 L HN 0.719 nan 8.230 nan 0.000 0.410 159 N N 2.656 121.467 118.700 0.186 0.000 2.422 159 N HA 0.591 5.339 4.740 0.013 0.000 0.266 159 N C -1.322 174.447 175.510 0.431 0.000 1.007 159 N CA -0.215 52.989 53.050 0.255 0.000 0.941 159 N CB 1.148 39.730 38.487 0.158 0.000 1.115 159 N HN 0.484 nan 8.380 nan 0.000 0.492 160 V N 2.067 122.192 119.914 0.352 0.000 2.735 160 V HA 0.801 4.929 4.120 0.013 0.000 0.310 160 V C -2.636 173.427 176.094 -0.052 0.000 1.061 160 V CA -2.170 60.244 62.300 0.191 0.000 0.913 160 V CB 2.170 34.062 31.823 0.115 0.000 1.005 160 V HN 0.516 nan 8.190 nan 0.000 0.428 161 P HA 0.437 nan 4.420 nan 0.000 0.292 161 P C -0.938 176.149 177.300 -0.356 0.000 1.283 161 P CA -0.562 62.103 63.100 -0.724 0.000 0.835 161 P CB 1.806 32.949 31.700 -0.929 0.000 1.017 162 R N 2.491 122.814 120.500 -0.294 0.000 2.459 162 R HA 0.534 4.882 4.340 0.013 0.000 0.281 162 R C -0.832 175.324 176.300 -0.240 0.000 1.050 162 R CA -0.461 55.528 56.100 -0.185 0.000 1.055 162 R CB 0.246 30.423 30.300 -0.205 0.000 1.045 162 R HN 0.378 nan 8.270 nan 0.000 0.495 163 L N 3.387 124.479 121.223 -0.217 0.000 2.370 163 L HA 0.446 4.794 4.340 0.013 0.000 0.266 163 L C -0.118 176.640 176.870 -0.187 0.000 1.002 163 L CA -0.483 54.202 54.840 -0.258 0.000 0.818 163 L CB 2.013 43.816 42.059 -0.428 0.000 1.325 163 L HN 0.631 nan 8.230 nan 0.000 0.418 164 M N 0.718 120.215 119.600 -0.171 0.000 2.242 164 M HA 0.131 4.619 4.480 0.013 0.000 0.344 164 M C 1.156 177.389 176.300 -0.113 0.000 1.140 164 M CA -0.080 55.142 55.300 -0.130 0.000 1.160 164 M CB 1.082 33.612 32.600 -0.117 0.000 1.491 164 M HN 0.742 nan 8.290 nan 0.000 0.459 165 T N 0.278 114.788 114.554 -0.073 0.000 2.803 165 T HA -0.217 4.141 4.350 0.013 0.000 0.269 165 T C 1.585 176.255 174.700 -0.050 0.000 1.052 165 T CA 1.536 63.605 62.100 -0.052 0.000 1.136 165 T CB -0.183 68.675 68.868 -0.017 0.000 0.864 165 T HN 0.693 nan 8.240 nan 0.000 0.467 166 Q N 0.610 120.379 119.800 -0.052 0.000 2.084 166 Q HA -0.190 4.157 4.340 0.013 0.000 0.202 166 Q C 1.675 177.647 176.000 -0.048 0.000 0.978 166 Q CA 1.647 57.426 55.803 -0.040 0.000 0.844 166 Q CB -0.059 28.655 28.738 -0.040 0.000 0.898 166 Q HN 0.427 nan 8.270 nan 0.000 0.426 167 D N -0.085 120.268 120.400 -0.079 0.000 2.117 167 D HA -0.144 4.503 4.640 0.013 0.000 0.198 167 D C 1.980 178.213 176.300 -0.112 0.000 0.982 167 D CA 1.002 54.947 54.000 -0.092 0.000 0.828 167 D CB -0.599 40.123 40.800 -0.130 0.000 0.967 167 D HN 0.337 nan 8.370 nan 0.000 0.464 168 c N 0.933 119.431 118.600 -0.170 0.000 2.413 168 c HA -0.045 4.533 4.570 0.013 0.000 0.276 168 c C 1.265 175.354 174.090 -0.002 0.000 1.236 168 c CA -0.111 56.104 56.329 -0.190 0.000 1.735 168 c CB -1.066 41.321 42.510 -0.205 0.000 2.031 168 c HN 0.150 nan 8.230 nan 0.000 0.474 169 L N 2.618 123.843 121.223 0.004 0.000 2.499 169 L HA 0.228 4.575 4.340 0.013 0.000 0.273 169 L C -1.042 175.853 176.870 0.041 0.000 1.195 169 L CA -1.027 53.838 54.840 0.041 0.000 0.882 169 L CB -0.522 41.556 42.059 0.031 0.000 1.133 169 L HN 0.376 nan 8.230 nan 0.000 0.483 176 I N 1.946 122.656 120.570 0.233 0.000 2.297 176 I HA 0.215 4.393 4.170 0.013 0.000 0.291 176 I C 0.908 177.109 176.117 0.139 0.000 1.033 176 I CA -0.191 61.258 61.300 0.248 0.000 1.253 176 I CB 0.732 38.834 38.000 0.170 0.000 1.396 176 I HN 0.524 nan 8.210 nan 0.000 0.476 177 T N 1.451 116.088 114.554 0.138 0.000 2.884 177 T HA 0.200 4.558 4.350 0.013 0.000 0.277 177 T C 1.152 175.852 174.700 -0.000 0.000 0.976 177 T CA -0.712 61.435 62.100 0.078 0.000 0.956 177 T CB 1.196 70.143 68.868 0.131 0.000 1.113 177 T HN 0.654 nan 8.240 nan 0.000 0.554 178 E N -0.129 119.988 120.200 -0.138 0.000 2.472 178 E HA -0.152 4.206 4.350 0.013 0.000 0.200 178 E C 0.358 176.693 176.600 -0.442 0.000 1.046 178 E CA 1.023 57.242 56.400 -0.301 0.000 0.871 178 E CB -0.468 28.984 29.700 -0.413 0.000 0.806 178 E HN 0.821 nan 8.360 nan 0.000 0.533 179 Y N 0.521 120.816 120.300 -0.008 0.000 2.493 179 Y HA 0.375 4.933 4.550 0.013 0.000 0.275 179 Y C 0.962 176.911 175.900 0.082 0.000 1.183 179 Y CA 0.087 58.184 58.100 -0.005 0.000 1.258 179 Y CB 0.188 38.558 38.460 -0.150 0.000 1.108 179 Y HN -0.060 nan 8.280 nan 0.000 0.521 180 M N -0.509 119.179 119.600 0.147 0.000 2.704 180 M HA 0.551 5.039 4.480 0.013 0.000 0.284 180 M C -1.544 174.849 176.300 0.154 0.000 1.275 180 M CA -1.056 54.317 55.300 0.122 0.000 0.811 180 M CB 3.199 35.881 32.600 0.137 0.000 1.741 180 M HN -0.043 nan 8.290 nan 0.000 0.458 181 F N -1.337 118.609 119.950 -0.007 0.000 2.688 181 F HA 0.726 5.261 4.527 0.013 0.000 0.308 181 F C -1.767 174.006 175.800 -0.045 0.000 1.117 181 F CA -1.402 56.562 58.000 -0.061 0.000 0.976 181 F CB 0.492 39.429 39.000 -0.104 0.000 1.291 181 F HN 0.563 nan 8.300 nan 0.000 0.439 182 c N 2.506 121.169 118.600 0.105 0.000 2.398 182 c HA 0.956 5.534 4.570 0.013 0.000 0.364 182 c C 0.230 174.402 174.090 0.137 0.000 1.219 182 c CA -0.019 56.326 56.329 0.027 0.000 2.312 182 c CB 0.526 42.965 42.510 -0.117 0.000 2.428 182 c HN 1.142 nan 8.230 nan 0.000 0.564 183 A N 1.947 124.884 122.820 0.194 0.000 2.497 183 A HA 0.643 4.971 4.320 0.013 0.000 0.280 183 A C -1.369 176.358 177.584 0.239 0.000 1.065 183 A CA -0.416 51.702 52.037 0.134 0.000 0.781 183 A CB 0.254 19.300 19.000 0.076 0.000 1.289 183 A HN 0.767 nan 8.150 nan 0.000 0.415 184 Y N 1.284 121.708 120.300 0.207 0.000 2.320 184 Y HA 0.398 4.956 4.550 0.013 0.000 0.324 184 Y C 1.608 177.326 175.900 -0.304 0.000 1.190 184 Y CA 0.369 58.505 58.100 0.061 0.000 1.215 184 Y CB 1.749 40.249 38.460 0.067 0.000 1.221 184 Y HN 0.719 nan 8.280 nan 0.000 0.486 185 S N -1.476 114.041 115.700 -0.305 0.000 2.540 185 S HA -0.048 4.429 4.470 0.013 0.000 0.218 185 S C 0.547 175.047 174.600 -0.166 0.000 0.977 185 S CA 0.108 58.016 58.200 -0.486 0.000 0.918 185 S CB -0.286 62.531 63.200 -0.639 0.000 0.806 185 S HN 0.776 nan 8.310 nan 0.000 0.496 186 D N 1.452 121.833 120.400 -0.032 0.000 2.328 186 D HA 0.229 4.877 4.640 0.013 0.000 0.226 186 D C 1.097 177.388 176.300 -0.015 0.000 1.066 186 D CA 0.358 54.351 54.000 -0.011 0.000 0.861 186 D CB -0.811 40.002 40.800 0.021 0.000 0.912 186 D HN 0.514 nan 8.370 nan 0.000 0.521 187 G N 1.097 109.888 108.800 -0.015 0.000 2.470 187 G HA2 -0.290 3.677 3.960 0.013 0.000 0.286 187 G HA3 -0.290 3.677 3.960 0.013 0.000 0.286 187 G C -0.264 174.632 174.900 -0.007 0.000 1.115 187 G CA -0.279 44.818 45.100 -0.005 0.000 1.122 187 G HN 0.401 nan 8.290 nan 0.000 0.522 188 K N 0.455 120.854 120.400 -0.002 0.000 2.414 188 K HA 0.466 4.794 4.320 0.013 0.000 0.272 188 K C 0.200 176.929 176.600 0.216 0.000 0.993 188 K CA 0.324 56.659 56.287 0.079 0.000 0.964 188 K CB 0.631 33.142 32.500 0.018 0.000 0.925 188 K HN 0.447 nan 8.250 nan 0.000 0.487 189 D N -0.549 119.960 120.400 0.183 0.000 2.807 189 D HA 0.070 4.718 4.640 0.013 0.000 0.279 189 D C -1.212 175.180 176.300 0.154 0.000 1.247 189 D CA -0.365 53.748 54.000 0.189 0.000 0.749 189 D CB 0.876 41.751 40.800 0.124 0.000 1.264 189 D HN 0.428 nan 8.370 nan 0.000 0.421 190 S N -0.340 115.456 115.700 0.160 0.000 2.681 190 S HA 0.779 5.257 4.470 0.013 0.000 0.270 190 S C 0.132 174.770 174.600 0.063 0.000 1.209 190 S CA -0.515 57.759 58.200 0.125 0.000 0.988 190 S CB 1.557 64.853 63.200 0.160 0.000 1.006 190 S HN 0.728 nan 8.310 nan 0.000 0.558 191 c N -0.415 118.217 118.600 0.053 0.000 3.335 191 c HA 0.645 5.223 4.570 0.013 0.000 0.356 191 c C -0.793 173.323 174.090 0.044 0.000 1.570 191 c CA -0.793 55.559 56.329 0.039 0.000 1.271 191 c CB 1.046 43.581 42.510 0.042 0.000 1.873 191 c HN 1.083 nan 8.230 nan 0.000 0.439 192 K N 0.473 120.897 120.400 0.040 0.000 2.489 192 K HA 0.418 4.746 4.320 0.013 0.000 0.278 192 K C 0.990 177.627 176.600 0.062 0.000 1.000 192 K CA 1.998 58.314 56.287 0.049 0.000 1.012 192 K CB 0.173 32.693 32.500 0.034 0.000 0.903 192 K HN 1.373 nan 8.250 nan 0.000 0.485 193 G N 2.901 111.747 108.800 0.077 0.000 2.195 193 G HA2 -0.222 3.746 3.960 0.013 0.000 0.246 193 G HA3 -0.222 3.746 3.960 0.013 0.000 0.246 193 G C 0.444 175.404 174.900 0.101 0.000 0.984 193 G CA 0.299 45.446 45.100 0.078 0.000 0.633 193 G HN 0.721 nan 8.290 nan 0.000 0.525 194 D N 0.750 121.209 120.400 0.098 0.000 2.367 194 D HA 0.218 4.866 4.640 0.013 0.000 0.207 194 D C 1.335 177.697 176.300 0.102 0.000 1.034 194 D CA 0.561 54.624 54.000 0.105 0.000 0.861 194 D CB 0.222 41.077 40.800 0.092 0.000 0.943 194 D HN 0.337 nan 8.370 nan 0.000 0.515 195 S N -0.471 115.287 115.700 0.096 0.000 2.561 195 S HA 0.262 4.740 4.470 0.013 0.000 0.294 195 S C 1.578 176.194 174.600 0.027 0.000 1.294 195 S CA 0.972 59.222 58.200 0.082 0.000 1.055 195 S CB 0.847 64.119 63.200 0.119 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 2.026 110.846 108.800 0.034 0.000 2.253 196 G HA2 -0.205 3.762 3.960 0.013 0.000 0.251 196 G HA3 -0.205 3.762 3.960 0.013 0.000 0.251 196 G C 0.455 175.429 174.900 0.124 0.000 0.998 196 G CA 0.041 45.174 45.100 0.055 0.000 0.621 196 G HN 1.156 nan 8.290 nan 0.000 0.524 197 G N 1.156 110.040 108.800 0.141 0.000 2.636 197 G HA2 0.542 4.510 3.960 0.013 0.000 0.246 197 G HA3 0.542 4.510 3.960 0.013 0.000 0.246 197 G C -1.648 173.375 174.900 0.203 0.000 1.216 197 G CA -0.039 45.162 45.100 0.170 0.000 0.854 197 G HN 0.394 nan 8.290 nan 0.000 0.572 198 P HA 0.124 nan 4.420 nan 0.000 0.281 198 P C -0.946 176.516 177.300 0.270 0.000 1.249 198 P CA -0.220 63.019 63.100 0.232 0.000 0.810 198 P CB 1.271 33.098 31.700 0.212 0.000 1.008 199 H N 1.652 120.826 119.070 0.174 0.000 2.786 199 H HA 0.537 5.101 4.556 0.013 0.000 0.284 199 H C -1.405 174.017 175.328 0.157 0.000 1.104 199 H CA -0.593 55.532 56.048 0.128 0.000 1.339 199 H CB 0.508 30.306 29.762 0.060 0.000 1.427 199 H HN 0.418 nan 8.280 nan 0.000 0.497 200 A N 4.098 126.989 122.820 0.117 0.000 2.305 200 A HA 0.528 4.856 4.320 0.013 0.000 0.322 200 A C -0.227 177.560 177.584 0.339 0.000 1.187 200 A CA -0.577 51.588 52.037 0.214 0.000 0.825 200 A CB 0.702 19.793 19.000 0.152 0.000 1.164 200 A HN 0.655 nan 8.150 nan 0.000 0.498 201 T N 2.163 116.938 114.554 0.368 0.000 2.786 201 T HA 0.324 4.682 4.350 0.013 0.000 0.283 201 T C -0.401 174.411 174.700 0.186 0.000 0.992 201 T CA -0.099 62.154 62.100 0.256 0.000 0.954 201 T CB 0.412 69.366 68.868 0.144 0.000 0.934 201 T HN 0.703 nan 8.240 nan 0.000 0.440 202 H N 2.651 121.466 119.070 -0.426 0.000 2.580 202 H HA 0.391 4.955 4.556 0.014 0.000 0.322 202 H C -1.458 173.725 175.328 -0.242 0.000 1.082 202 H CA -0.560 54.939 56.048 -0.915 0.000 1.383 202 H CB 0.523 29.320 29.762 -1.608 0.000 1.450 202 H HN 0.654 nan 8.280 nan 0.000 0.505 203 Y N 4.642 124.861 120.300 -0.136 0.000 2.298 203 Y HA 0.160 4.717 4.550 0.013 0.000 0.322 203 Y C -0.446 175.437 175.900 -0.028 0.000 1.138 203 Y CA -0.952 57.108 58.100 -0.067 0.000 1.127 203 Y CB 0.522 39.015 38.460 0.055 0.000 1.178 203 Y HN 0.840 nan 8.280 nan 0.000 0.428 204 R N 4.368 124.469 120.500 -0.665 0.000 3.188 204 R HA -0.225 4.123 4.340 0.013 0.000 0.247 204 R C 0.995 177.172 176.300 -0.204 0.000 0.918 204 R CA 1.243 57.075 56.100 -0.447 0.000 0.629 204 R CB -1.701 28.343 30.300 -0.428 0.000 1.087 204 R HN 1.498 nan 8.270 nan 0.000 0.462 205 G N -1.315 107.301 108.800 -0.307 0.000 2.184 205 G HA2 -0.334 3.633 3.960 0.013 0.000 0.264 205 G HA3 -0.334 3.633 3.960 0.013 0.000 0.264 205 G C 0.128 175.091 174.900 0.106 0.000 0.975 205 G CA 0.651 45.705 45.100 -0.077 0.000 0.642 205 G HN 0.476 nan 8.290 nan 0.000 0.536 206 T N -0.440 114.172 114.554 0.097 0.000 2.916 206 T HA 0.524 4.881 4.350 0.013 0.000 0.298 206 T C -0.833 173.851 174.700 -0.027 0.000 1.031 206 T CA -0.510 61.625 62.100 0.059 0.000 0.993 206 T CB 1.421 70.262 68.868 -0.045 0.000 1.045 206 T HN 0.319 nan 8.240 nan 0.000 0.454 207 W N 2.164 123.379 121.300 -0.141 0.000 2.365 207 W HA 0.642 5.311 4.660 0.016 0.000 0.316 207 W C -0.648 175.549 176.519 -0.536 0.000 1.164 207 W CA -0.402 56.821 57.345 -0.205 0.000 1.204 207 W CB 0.612 29.889 29.460 -0.306 0.000 1.213 207 W HN 0.578 nan 8.180 nan 0.000 0.539 208 Y N 1.776 122.170 120.300 0.156 0.000 2.536 208 Y HA 0.450 5.008 4.550 0.014 0.000 0.347 208 Y C -0.170 175.763 175.900 0.056 0.000 1.000 208 Y CA -1.436 56.715 58.100 0.084 0.000 1.051 208 Y CB 1.334 39.884 38.460 0.150 0.000 1.259 208 Y HN 0.095 nan 8.280 nan 0.000 0.468 209 L N 2.604 123.944 121.223 0.196 0.000 2.278 209 L HA 0.227 4.575 4.340 0.013 0.000 0.287 209 L C 0.412 177.415 176.870 0.222 0.000 1.072 209 L CA 0.307 55.249 54.840 0.170 0.000 0.819 209 L CB 0.889 43.028 42.059 0.134 0.000 1.176 209 L HN 1.057 nan 8.230 nan 0.000 0.435 210 T N -0.125 114.591 114.554 0.270 0.000 2.955 210 T HA 0.350 4.707 4.350 0.013 0.000 0.251 210 T C 0.551 175.449 174.700 0.330 0.000 1.002 210 T CA 0.205 62.445 62.100 0.234 0.000 0.970 210 T CB 0.904 69.876 68.868 0.172 0.000 1.091 210 T HN 0.615 nan 8.240 nan 0.000 0.495 211 G N 0.446 109.471 108.800 0.374 0.000 2.660 211 G HA2 0.668 4.636 3.960 0.013 0.000 0.290 211 G HA3 0.668 4.636 3.960 0.013 0.000 0.290 211 G C -2.070 172.999 174.900 0.281 0.000 1.432 211 G CA -0.991 44.302 45.100 0.321 0.000 0.807 211 G HN 0.313 nan 8.290 nan 0.000 0.485 212 I N 0.480 121.180 120.570 0.217 0.000 2.498 212 I HA 0.292 4.470 4.170 0.013 0.000 0.290 212 I C 0.060 176.283 176.117 0.177 0.000 1.032 212 I CA -1.118 60.302 61.300 0.199 0.000 1.073 212 I CB 2.391 40.458 38.000 0.111 0.000 1.251 212 I HN 0.186 nan 8.210 nan 0.000 0.426 213 V N 4.891 124.922 119.914 0.195 0.000 2.509 213 V HA -0.046 4.082 4.120 0.013 0.000 0.297 213 V C 0.873 176.937 176.094 -0.051 0.000 1.014 213 V CA 0.860 63.150 62.300 -0.018 0.000 1.127 213 V CB 0.741 32.614 31.823 0.084 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.165 120.743 115.700 -0.203 0.000 3.066 214 S HA 0.332 4.810 4.470 0.013 0.000 0.235 214 S C 0.004 174.689 174.600 0.141 0.000 0.995 214 S CA 0.054 58.283 58.200 0.049 0.000 0.835 214 S CB 0.525 63.774 63.200 0.082 0.000 0.814 214 S HN 0.880 nan 8.310 nan 0.000 0.594 215 W N -0.120 121.046 121.300 -0.222 0.000 2.923 215 W HA 0.641 5.309 4.660 0.012 0.000 0.373 215 W C -0.560 175.851 176.519 -0.180 0.000 1.205 215 W CA -0.514 56.714 57.345 -0.195 0.000 1.180 215 W CB 0.341 29.698 29.460 -0.173 0.000 1.477 215 W HN 0.552 nan 8.180 nan 0.000 0.581 216 G N 0.387 109.288 108.800 0.169 0.000 2.466 216 G HA2 0.394 4.362 3.960 0.013 0.000 0.291 216 G HA3 0.394 4.362 3.960 0.013 0.000 0.291 216 G C -2.131 172.841 174.900 0.120 0.000 1.460 216 G CA -0.792 44.290 45.100 -0.031 0.000 0.791 216 G HN 0.643 nan 8.290 nan 0.000 0.505 220 c N 1.807 120.408 118.600 0.002 0.000 3.089 220 c HA 0.691 5.269 4.570 0.013 0.000 0.548 220 c C 0.578 174.683 174.090 0.024 0.000 1.205 220 c CA -0.369 55.970 56.329 0.016 0.000 1.398 220 c CB -2.317 40.206 42.510 0.022 0.000 1.764 220 c HN 0.752 nan 8.230 nan 0.000 0.638 221 T N -0.602 113.976 114.554 0.039 0.000 3.610 221 T HA 0.091 4.449 4.350 0.013 0.000 0.419 221 T C -0.374 174.369 174.700 0.071 0.000 1.582 221 T CA -0.577 61.566 62.100 0.072 0.000 1.146 221 T CB 0.806 69.732 68.868 0.095 0.000 1.460 221 T HN 0.018 nan 8.240 nan 0.000 0.465 222 V N 2.566 122.500 119.914 0.034 0.000 2.720 222 V HA 0.355 4.482 4.120 0.013 0.000 0.307 222 V C 1.620 177.657 176.094 -0.095 0.000 1.071 222 V CA 2.001 64.282 62.300 -0.032 0.000 1.199 222 V CB 0.576 32.388 31.823 -0.019 0.000 0.900 222 V HN 1.496 nan 8.190 nan 0.000 0.494 223 G N 3.483 112.144 108.800 -0.232 0.000 2.136 223 G HA2 -0.189 3.779 3.960 0.013 0.000 0.242 223 G HA3 -0.189 3.779 3.960 0.013 0.000 0.242 223 G C -0.009 174.406 174.900 -0.809 0.000 0.989 223 G CA 0.189 45.037 45.100 -0.420 0.000 0.682 223 G HN 0.854 nan 8.290 nan 0.000 0.522 224 H N -1.648 117.259 119.070 -0.272 0.000 3.012 224 H HA 0.647 5.211 4.556 0.013 0.000 0.367 224 H C -0.823 174.218 175.328 -0.478 0.000 1.211 224 H CA -0.717 55.187 56.048 -0.240 0.000 1.139 224 H CB 1.463 31.172 29.762 -0.089 0.000 1.838 224 H HN 0.068 nan 8.280 nan 0.000 0.550 225 F N -0.509 119.489 119.950 0.081 0.000 2.575 225 F HA 0.508 5.043 4.527 0.013 0.000 0.330 225 F C 1.201 176.961 175.800 -0.067 0.000 1.056 225 F CA -0.783 57.227 58.000 0.017 0.000 0.964 225 F CB 1.352 40.341 39.000 -0.017 0.000 1.258 225 F HN 0.563 nan 8.300 nan 0.000 0.484 226 G N 0.448 109.340 108.800 0.153 0.000 2.432 226 G HA2 0.487 4.455 3.960 0.013 0.000 0.257 226 G HA3 0.487 4.455 3.960 0.013 0.000 0.257 226 G C -1.331 173.408 174.900 -0.270 0.000 1.238 226 G CA -0.359 44.688 45.100 -0.087 0.000 0.838 226 G HN 0.432 nan 8.290 nan 0.000 0.547 227 V N 2.374 121.833 119.914 -0.758 0.000 2.417 227 V HA 0.423 4.551 4.120 0.013 0.000 0.291 227 V C -0.903 174.609 176.094 -0.970 0.000 1.024 227 V CA -0.614 61.157 62.300 -0.882 0.000 0.861 227 V CB 0.798 31.686 31.823 -1.559 0.000 0.985 227 V HN 0.631 nan 8.190 nan 0.000 0.436 228 Y N 1.090 120.964 120.300 -0.711 0.000 2.549 228 Y HA 0.513 5.071 4.550 0.012 0.000 0.339 228 Y C 0.893 176.461 175.900 -0.554 0.000 1.053 228 Y CA -0.940 56.737 58.100 -0.704 0.000 1.105 228 Y CB 1.565 39.313 38.460 -1.186 0.000 1.258 228 Y HN 0.497 nan 8.280 nan 0.000 0.478 229 T N 2.406 116.886 114.554 -0.123 0.000 2.851 229 T HA 0.161 4.519 4.350 0.013 0.000 0.298 229 T C 0.261 175.057 174.700 0.161 0.000 0.977 229 T CA -0.550 61.573 62.100 0.038 0.000 1.126 229 T CB 0.094 68.986 68.868 0.040 0.000 0.916 229 T HN 0.384 nan 8.240 nan 0.000 0.529 230 R N 3.773 124.456 120.500 0.305 0.000 2.612 230 R HA 0.176 4.524 4.340 0.013 0.000 0.273 230 R C 1.043 177.583 176.300 0.400 0.000 1.376 230 R CA -0.234 56.118 56.100 0.419 0.000 1.171 230 R CB -0.433 30.053 30.300 0.311 0.000 1.151 230 R HN 0.526 nan 8.270 nan 0.000 0.560 231 V N 2.063 122.200 119.914 0.373 0.000 2.546 231 V HA -0.317 3.810 4.120 0.013 0.000 0.254 231 V C 2.212 178.498 176.094 0.321 0.000 1.076 231 V CA 2.275 64.800 62.300 0.374 0.000 1.087 231 V CB -0.432 31.557 31.823 0.276 0.000 0.674 231 V HN 0.829 nan 8.190 nan 0.000 0.470 232 S N -0.424 115.393 115.700 0.195 0.000 2.440 232 S HA -0.245 4.232 4.470 0.013 0.000 0.238 232 S C 1.746 176.402 174.600 0.094 0.000 1.010 232 S CA 1.062 59.329 58.200 0.112 0.000 0.972 232 S CB -0.368 62.843 63.200 0.020 0.000 0.774 232 S HN 0.643 nan 8.310 nan 0.000 0.501 233 Q N -0.226 119.606 119.800 0.053 0.000 2.435 233 Q HA 0.092 4.440 4.340 0.013 0.000 0.207 233 Q C 0.362 176.274 176.000 -0.147 0.000 0.956 233 Q CA 0.810 56.559 55.803 -0.089 0.000 0.917 233 Q CB -0.188 28.416 28.738 -0.223 0.000 0.997 233 Q HN 0.846 nan 8.270 nan 0.000 0.497 234 Y N -1.000 119.467 120.300 0.278 0.000 2.557 234 Y HA 0.124 4.683 4.550 0.014 0.000 0.247 234 Y C 1.724 177.834 175.900 0.350 0.000 1.164 234 Y CA -0.455 57.853 58.100 0.346 0.000 1.218 234 Y CB 0.402 38.983 38.460 0.202 0.000 1.210 234 Y HN -0.039 nan 8.280 nan 0.000 0.529 235 I N 0.287 121.055 120.570 0.330 0.000 2.163 235 I HA -0.251 3.927 4.170 0.013 0.000 0.243 235 I C 1.760 178.005 176.117 0.214 0.000 1.085 235 I CA 1.565 63.012 61.300 0.245 0.000 1.347 235 I CB -0.966 37.133 38.000 0.165 0.000 1.044 235 I HN 0.231 nan 8.210 nan 0.000 0.408 236 E N -0.272 120.056 120.200 0.213 0.000 2.072 236 E HA -0.237 4.121 4.350 0.013 0.000 0.191 236 E C 1.941 178.661 176.600 0.199 0.000 0.985 236 E CA 1.190 57.684 56.400 0.157 0.000 0.801 236 E CB -0.504 29.270 29.700 0.123 0.000 0.750 236 E HN 0.564 nan 8.360 nan 0.000 0.452 237 W N 0.961 122.342 121.300 0.136 0.000 2.335 237 W HA -0.164 4.504 4.660 0.012 0.000 0.311 237 W C 1.546 178.121 176.519 0.094 0.000 1.213 237 W CA 1.525 58.971 57.345 0.167 0.000 1.274 237 W CB -0.244 29.467 29.460 0.418 0.000 1.148 237 W HN 0.021 nan 8.180 nan 0.000 0.498 238 L N 0.189 121.585 121.223 0.289 0.000 2.027 238 L HA -0.254 4.093 4.340 0.013 0.000 0.206 238 L C 2.739 179.486 176.870 -0.205 0.000 1.074 238 L CA 1.691 56.523 54.840 -0.012 0.000 0.745 238 L CB -1.162 40.989 42.059 0.154 0.000 0.898 238 L HN 0.060 nan 8.230 nan 0.000 0.433 239 Q N 0.041 119.790 119.800 -0.085 0.000 2.061 239 Q HA -0.287 4.061 4.340 0.013 0.000 0.204 239 Q C 2.234 178.131 176.000 -0.173 0.000 0.984 239 Q CA 1.917 57.647 55.803 -0.122 0.000 0.846 239 Q CB -0.159 28.558 28.738 -0.035 0.000 0.902 239 Q HN 0.368 nan 8.270 nan 0.000 0.421 240 K N 1.016 121.329 120.400 -0.145 0.000 2.032 240 K HA -0.163 4.165 4.320 0.013 0.000 0.209 240 K C 1.910 178.365 176.600 -0.242 0.000 1.048 240 K CA 1.171 57.364 56.287 -0.157 0.000 0.927 240 K CB -0.145 32.282 32.500 -0.122 0.000 0.712 240 K HN 0.135 nan 8.250 nan 0.000 0.441 241 L N 0.496 121.487 121.223 -0.387 0.000 2.275 241 L HA -0.070 4.278 4.340 0.013 0.000 0.215 241 L C 2.313 178.875 176.870 -0.513 0.000 1.119 241 L CA 0.715 55.281 54.840 -0.456 0.000 0.790 241 L CB -0.143 41.508 42.059 -0.681 0.000 0.919 241 L HN 0.341 nan 8.230 nan 0.000 0.443 242 M N -1.240 117.978 119.600 -0.636 0.000 2.619 242 M HA -0.068 4.420 4.480 0.013 0.000 0.251 242 M C 1.750 177.925 176.300 -0.208 0.000 1.106 242 M CA 1.084 55.881 55.300 -0.839 0.000 1.086 242 M CB -0.016 31.997 32.600 -0.978 0.000 1.465 242 M HN 0.157 nan 8.290 nan 0.000 0.506 243 R N -0.311 120.103 120.500 -0.144 0.000 2.308 243 R HA 0.099 4.447 4.340 0.013 0.000 0.202 243 R C 0.843 177.143 176.300 -0.000 0.000 0.898 243 R CA 0.021 56.101 56.100 -0.034 0.000 1.046 243 R CB 0.368 30.637 30.300 -0.051 0.000 1.026 243 R HN 0.266 nan 8.270 nan 0.000 0.512 244 S N 0.821 116.509 115.700 -0.019 0.000 2.585 244 S HA 0.140 4.618 4.470 0.013 0.000 0.273 244 S C 0.010 174.646 174.600 0.061 0.000 1.339 244 S CA -0.726 57.475 58.200 0.003 0.000 1.028 244 S CB 1.464 64.642 63.200 -0.037 0.000 0.906 244 S HN -0.064 nan 8.310 nan 0.000 0.528 245 E N 1.902 122.125 120.200 0.039 0.000 2.366 245 E HA 0.395 4.753 4.350 0.013 0.000 0.266 245 E C -2.349 174.277 176.600 0.044 0.000 1.051 245 E CA -1.751 54.675 56.400 0.043 0.000 0.884 245 E CB 0.030 29.744 29.700 0.023 0.000 1.006 245 E HN 0.498 nan 8.360 nan 0.000 0.417 246 P HA 0.003 nan 4.420 nan 0.000 0.262 246 P C -0.775 176.531 177.300 0.011 0.000 1.182 246 P CA 0.514 63.629 63.100 0.025 0.000 0.761 246 P CB 0.511 32.218 31.700 0.012 0.000 0.795 247 R N 4.435 124.936 120.500 0.003 0.000 2.668 247 R HA 0.307 4.654 4.340 0.013 0.000 0.279 247 R C -1.059 175.229 176.300 -0.020 0.000 0.976 247 R CA -1.605 54.489 56.100 -0.011 0.000 0.978 247 R CB 0.581 30.870 30.300 -0.018 0.000 1.133 247 R HN 0.387 nan 8.270 nan 0.000 0.484 248 P HA -0.153 nan 4.420 nan 0.000 0.214 248 P C 0.602 177.878 177.300 -0.040 0.000 1.163 248 P CA 1.023 64.108 63.100 -0.026 0.000 0.889 248 P CB -0.010 31.677 31.700 -0.023 0.000 0.790 249 G N -0.463 108.300 108.800 -0.061 0.000 2.539 249 G HA2 0.295 4.263 3.960 0.013 0.000 0.258 249 G HA3 0.295 4.263 3.960 0.013 0.000 0.258 249 G C 1.161 175.989 174.900 -0.120 0.000 1.202 249 G CA -0.507 44.533 45.100 -0.099 0.000 0.851 249 G HN -0.032 nan 8.290 nan 0.000 0.556 250 V N 1.411 121.231 119.914 -0.157 0.000 2.255 250 V HA -0.018 4.110 4.120 0.013 0.000 0.243 250 V C 1.420 177.352 176.094 -0.270 0.000 1.038 250 V CA 0.794 63.010 62.300 -0.141 0.000 1.008 250 V CB -0.743 31.078 31.823 -0.003 0.000 0.645 250 V HN 0.507 nan 8.190 nan 0.000 0.449 251 L N 1.006 121.892 121.223 -0.561 0.000 2.397 251 L HA 0.440 4.788 4.340 0.013 0.000 0.271 251 L C -0.652 176.035 176.870 -0.305 0.000 1.148 251 L CA 0.252 54.738 54.840 -0.591 0.000 0.825 251 L CB 1.102 42.552 42.059 -1.015 0.000 1.117 251 L HN 0.222 nan 8.230 nan 0.000 0.456 252 L N 5.391 126.504 121.223 -0.183 0.000 2.441 252 L HA 0.504 4.852 4.340 0.013 0.000 0.270 252 L C -0.925 175.938 176.870 -0.012 0.000 0.973 252 L CA -0.292 54.498 54.840 -0.085 0.000 0.842 252 L CB 1.478 43.506 42.059 -0.052 0.000 1.239 252 L HN 0.598 nan 8.230 nan 0.000 0.406 253 R N 4.370 124.878 120.500 0.014 0.000 2.287 253 R HA 0.724 5.071 4.340 0.013 0.000 0.327 253 R C -0.274 176.101 176.300 0.126 0.000 1.109 253 R CA -0.357 55.797 56.100 0.091 0.000 1.013 253 R CB 1.083 31.427 30.300 0.074 0.000 1.126 253 R HN 0.767 nan 8.270 nan 0.000 0.503 254 A N 5.094 128.044 122.820 0.218 0.000 2.327 254 A HA 0.452 4.780 4.320 0.013 0.000 0.283 254 A C -2.068 175.740 177.584 0.374 0.000 1.127 254 A CA -1.671 50.512 52.037 0.243 0.000 0.810 254 A CB 0.163 19.267 19.000 0.172 0.000 1.066 254 A HN 0.411 nan 8.150 nan 0.000 0.492 255 P HA 0.251 nan 4.420 nan 0.000 0.271 255 P C -1.047 176.491 177.300 0.397 0.000 1.218 255 P CA 0.328 63.572 63.100 0.240 0.000 0.780 255 P CB 0.453 32.227 31.700 0.123 0.000 0.901 256 F N 3.963 123.965 119.950 0.087 0.000 2.547 256 F HA 0.476 5.011 4.527 0.013 0.000 0.316 256 F C -2.127 173.630 175.800 -0.072 0.000 1.121 256 F CA -2.288 55.686 58.000 -0.043 0.000 0.911 256 F CB 1.341 40.088 39.000 -0.421 0.000 1.179 256 F HN 0.242 nan 8.300 nan 0.000 0.443 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.389 63.100 -1.186 0.000 0.800 257 P CB 0.000 31.180 31.700 -0.866 0.000 0.726