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 3gu3_1_B DATA FIRST_RESID 18 DATA SEQUENCE RDLYYNDDYV SFLVNTVWKI TKPVHIVDYG CGYGYLGLVL XPLLPEGSKY DATA SEQUENCE TGIDSGETLL AEARELFRLL PYDSEFLEGD ATEIELNDKY DIAICHAFLL DATA SEQUENCE HXTTPETXLQ KXIHSVKKGG KIICFEPHWI SNXASYLLDG EKQSEFIQLG DATA SEQUENCE VLQKLFESDT QRNGKDGNIG XKIPIYLSEL GVKNIECRVS DKVNFLDSNX DATA SEQUENCE HHNDKNDLYQ SLKEEGIAGD PGDKQQFVER LIARGLTYDN ALAQYEAELR DATA SEQUENCE FFKALHLHSS LVYAPNXKIT FGEIEC 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.572 176.300 0.453 0.000 0.893 18 R CA 0.000 56.493 56.100 0.655 0.000 0.921 18 R CB 0.000 30.601 30.300 0.501 0.000 0.687 19 D N 1.574 122.140 120.400 0.277 0.000 2.392 19 D HA -0.000 4.640 4.640 0.000 0.000 0.228 19 D C 1.392 177.741 176.300 0.083 0.000 1.003 19 D CA 0.609 54.714 54.000 0.175 0.000 0.917 19 D CB 0.101 40.975 40.800 0.123 0.000 0.890 19 D HN 0.250 nan 8.370 nan 0.000 0.532 20 L N -1.410 119.831 121.223 0.030 0.000 2.513 20 L HA 0.194 4.534 4.340 0.000 0.000 0.222 20 L C 0.821 177.390 176.870 -0.502 0.000 1.096 20 L CA 0.887 55.587 54.840 -0.233 0.000 0.857 20 L CB 0.029 41.887 42.059 -0.334 0.000 1.026 20 L HN -0.023 nan 8.230 nan 0.000 0.469 21 Y N -2.762 117.482 120.300 -0.094 0.000 2.483 21 Y HA 0.287 4.838 4.550 0.000 0.000 0.258 21 Y C -0.364 175.167 175.900 -0.615 0.000 1.083 21 Y CA -0.517 57.345 58.100 -0.396 0.000 1.283 21 Y CB 0.340 38.496 38.460 -0.506 0.000 1.178 21 Y HN -0.114 nan 8.280 nan 0.000 0.515 22 Y N -0.313 120.170 120.300 0.306 0.000 2.492 22 Y HA 0.381 4.931 4.550 0.000 0.000 0.346 22 Y C -0.460 175.554 175.900 0.191 0.000 0.997 22 Y CA -2.021 56.241 58.100 0.271 0.000 1.025 22 Y CB 0.936 39.603 38.460 0.344 0.000 1.263 22 Y HN -0.212 nan 8.280 nan 0.000 0.454 23 N N 2.391 121.293 118.700 0.338 0.000 2.499 23 N HA 0.074 4.814 4.740 0.000 0.000 0.281 23 N C 0.256 175.916 175.510 0.251 0.000 1.098 23 N CA -0.046 53.143 53.050 0.231 0.000 0.979 23 N CB 1.274 39.869 38.487 0.181 0.000 1.121 23 N HN 0.782 nan 8.380 nan 0.000 0.466 24 D N 1.069 121.570 120.400 0.167 0.000 2.104 24 D HA -0.198 4.442 4.640 0.000 0.000 0.194 24 D C 1.065 177.429 176.300 0.106 0.000 0.994 24 D CA 1.511 55.583 54.000 0.120 0.000 0.830 24 D CB 0.052 40.899 40.800 0.079 0.000 0.959 24 D HN 0.665 nan 8.370 nan 0.000 0.452 25 D N -0.127 120.337 120.400 0.107 0.000 2.178 25 D HA -0.222 4.418 4.640 0.000 0.000 0.201 25 D C 2.120 178.492 176.300 0.120 0.000 0.980 25 D CA 0.845 54.898 54.000 0.088 0.000 0.842 25 D CB -1.098 39.742 40.800 0.066 0.000 0.948 25 D HN 0.386 nan 8.370 nan 0.000 0.472 26 Y N 1.200 121.545 120.300 0.075 0.000 2.263 26 Y HA -0.109 4.441 4.550 0.000 0.000 0.292 26 Y C 2.239 178.224 175.900 0.143 0.000 1.130 26 Y CA 1.167 59.338 58.100 0.118 0.000 1.179 26 Y CB 0.065 38.595 38.460 0.116 0.000 0.998 26 Y HN -0.124 nan 8.280 nan 0.000 0.532 27 V N -0.833 119.107 119.914 0.043 0.000 2.427 27 V HA -0.269 3.852 4.120 0.000 0.000 0.248 27 V C 2.538 178.517 176.094 -0.192 0.000 1.051 27 V CA 1.976 64.219 62.300 -0.095 0.000 1.048 27 V CB -0.943 30.885 31.823 0.008 0.000 0.666 27 V HN 0.475 nan 8.190 nan 0.000 0.456 28 S N -0.380 115.267 115.700 -0.088 0.000 2.402 28 S HA -0.191 4.280 4.470 0.000 0.000 0.229 28 S C 1.895 176.418 174.600 -0.129 0.000 1.021 28 S CA 1.584 59.733 58.200 -0.084 0.000 0.974 28 S CB -0.443 62.747 63.200 -0.017 0.000 0.800 28 S HN 0.605 nan 8.310 nan 0.000 0.484 29 F N 2.163 121.927 119.950 -0.310 0.000 2.102 29 F HA 0.006 4.533 4.527 0.000 0.000 0.298 29 F C 1.704 177.189 175.800 -0.525 0.000 1.105 29 F CA 1.470 59.256 58.000 -0.356 0.000 1.239 29 F CB -0.569 38.208 39.000 -0.371 0.000 0.991 29 F HN 0.193 nan 8.300 nan 0.000 0.474 30 L N -0.547 120.100 121.223 -0.959 0.000 2.046 30 L HA -0.204 4.136 4.340 0.000 0.000 0.208 30 L C 2.422 178.501 176.870 -1.319 0.000 1.077 30 L CA 1.114 55.046 54.840 -1.513 0.000 0.747 30 L CB -0.893 40.126 42.059 -1.733 0.000 0.896 30 L HN 0.044 nan 8.230 nan 0.000 0.432 31 V N 0.270 119.766 119.914 -0.697 0.000 2.307 31 V HA -0.267 3.853 4.120 0.000 0.000 0.245 31 V C 1.851 177.854 176.094 -0.151 0.000 1.045 31 V CA 2.370 64.554 62.300 -0.192 0.000 1.024 31 V CB -0.678 31.119 31.823 -0.043 0.000 0.651 31 V HN 0.507 nan 8.190 nan 0.000 0.449 32 N N -1.009 117.569 118.700 -0.204 0.000 2.368 32 N HA -0.059 4.681 4.740 0.000 0.000 0.176 32 N C 1.667 177.074 175.510 -0.172 0.000 1.021 32 N CA 1.333 54.304 53.050 -0.132 0.000 0.888 32 N CB 0.026 38.466 38.487 -0.077 0.000 0.995 32 N HN 0.380 nan 8.380 nan 0.000 0.437 33 T N -0.661 113.700 114.554 -0.321 0.000 3.045 33 T HA 0.121 4.471 4.350 0.000 0.000 0.239 33 T C 1.997 176.442 174.700 -0.425 0.000 1.008 33 T CA 0.274 62.178 62.100 -0.326 0.000 1.143 33 T CB 0.021 68.713 68.868 -0.293 0.000 0.894 33 T HN -0.097 nan 8.240 nan 0.000 0.451 34 V N 0.222 119.690 119.914 -0.745 0.000 2.331 34 V HA -0.023 4.097 4.120 0.000 0.000 0.242 34 V C 2.091 178.026 176.094 -0.264 0.000 1.034 34 V CA 1.109 63.052 62.300 -0.595 0.000 1.027 34 V CB -0.470 30.798 31.823 -0.926 0.000 0.667 34 V HN 0.543 nan 8.190 nan 0.000 0.457 35 W N -0.029 121.053 121.300 -0.363 0.000 2.658 35 W HA 0.240 4.900 4.660 0.000 0.000 0.263 35 W C 1.089 177.505 176.519 -0.173 0.000 1.274 35 W CA -0.440 56.739 57.345 -0.277 0.000 1.343 35 W CB -0.786 28.480 29.460 -0.325 0.000 1.106 35 W HN 0.296 nan 8.180 nan 0.000 0.615 36 K N 0.314 120.718 120.400 0.008 0.000 3.451 36 K HA -0.222 4.099 4.320 0.000 0.000 0.273 36 K C -0.254 176.363 176.600 0.029 0.000 0.944 36 K CA 0.293 56.576 56.287 -0.006 0.000 0.734 36 K CB -2.039 30.456 32.500 -0.007 0.000 1.437 36 K HN 0.131 nan 8.250 nan 0.000 0.454 37 I N 1.363 121.962 120.570 0.048 0.000 2.322 37 I HA -0.004 4.166 4.170 0.000 0.000 0.292 37 I C 1.712 177.844 176.117 0.025 0.000 1.060 37 I CA 0.060 61.387 61.300 0.046 0.000 1.309 37 I CB 0.898 38.941 38.000 0.071 0.000 1.415 37 I HN 0.369 nan 8.210 nan 0.000 0.492 38 T N 1.804 116.369 114.554 0.019 0.000 2.999 38 T HA 0.216 4.566 4.350 0.000 0.000 0.247 38 T C 0.838 175.548 174.700 0.015 0.000 1.012 38 T CA -0.225 61.883 62.100 0.014 0.000 1.048 38 T CB 0.357 69.231 68.868 0.010 0.000 1.020 38 T HN 0.186 nan 8.240 nan 0.000 0.478 39 K N 3.205 123.614 120.400 0.016 0.000 2.118 39 K HA 0.421 4.741 4.320 0.000 0.000 0.267 39 K C -2.658 173.955 176.600 0.020 0.000 0.991 39 K CA -2.732 53.564 56.287 0.015 0.000 0.916 39 K CB 0.659 33.165 32.500 0.011 0.000 1.041 39 K HN 0.219 nan 8.250 nan 0.000 0.455 40 P HA -0.019 nan 4.420 nan 0.000 0.266 40 P C -0.245 177.076 177.300 0.035 0.000 1.195 40 P CA -0.148 62.970 63.100 0.029 0.000 0.768 40 P CB 0.518 32.233 31.700 0.024 0.000 0.838 41 V N 0.091 120.037 119.914 0.053 0.000 2.864 41 V HA 0.434 4.554 4.120 0.000 0.000 0.314 41 V C -0.245 175.936 176.094 0.145 0.000 1.073 41 V CA -0.905 61.441 62.300 0.077 0.000 0.956 41 V CB 1.842 33.699 31.823 0.055 0.000 1.023 41 V HN 0.649 nan 8.190 nan 0.000 0.435 42 H N 4.284 123.375 119.070 0.035 0.000 2.685 42 H HA 0.623 5.179 4.556 0.000 0.000 0.286 42 H C -0.489 174.943 175.328 0.173 0.000 1.102 42 H CA -0.729 55.363 56.048 0.073 0.000 1.254 42 H CB 1.051 30.807 29.762 -0.011 0.000 1.397 42 H HN 0.860 nan 8.280 nan 0.000 0.473 43 I N 2.641 123.289 120.570 0.130 0.000 2.493 43 I HA 0.492 4.662 4.170 0.000 0.000 0.298 43 I C -1.103 174.837 176.117 -0.295 0.000 0.998 43 I CA -1.002 60.286 61.300 -0.020 0.000 1.137 43 I CB 1.995 40.005 38.000 0.018 0.000 1.310 43 I HN 0.253 nan 8.210 nan 0.000 0.445 44 V N 4.514 124.126 119.914 -0.503 0.000 2.448 44 V HA 0.474 4.594 4.120 0.000 0.000 0.295 44 V C -1.309 174.475 176.094 -0.517 0.000 1.025 44 V CA -0.071 61.722 62.300 -0.844 0.000 0.859 44 V CB 1.673 32.609 31.823 -1.478 0.000 0.988 44 V HN 0.899 nan 8.190 nan 0.000 0.431 45 D N 5.451 125.495 120.400 -0.594 0.000 2.414 45 D HA 0.345 4.985 4.640 0.000 0.000 0.232 45 D C -1.150 174.898 176.300 -0.420 0.000 1.070 45 D CA -0.097 53.710 54.000 -0.321 0.000 0.839 45 D CB 0.806 41.502 40.800 -0.174 0.000 1.079 45 D HN 0.495 nan 8.370 nan 0.000 0.521 46 Y N 1.860 121.922 120.300 -0.397 0.000 2.335 46 Y HA 0.396 4.947 4.550 0.000 0.000 0.331 46 Y C 1.702 177.004 175.900 -0.996 0.000 1.094 46 Y CA 0.084 57.792 58.100 -0.652 0.000 1.253 46 Y CB 1.696 39.762 38.460 -0.656 0.000 1.203 46 Y HN 0.634 nan 8.280 nan 0.000 0.508 47 G N 1.240 109.579 108.800 -0.768 0.000 2.295 47 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 47 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 47 G C 0.903 175.712 174.900 -0.151 0.000 1.055 47 G CA 0.261 45.070 45.100 -0.484 0.000 0.922 47 G HN 1.151 nan 8.290 nan 0.000 0.503 48 C N -1.247 117.983 119.300 -0.115 0.000 2.430 48 C HA 0.426 4.887 4.460 0.000 0.000 0.288 48 C C 2.674 177.695 174.990 0.051 0.000 1.448 48 C CA 0.478 59.510 59.018 0.023 0.000 1.784 48 C CB -1.406 26.384 27.740 0.084 0.000 1.776 48 C HN 2.459 nan 8.230 nan 0.000 0.547 49 G N 1.686 110.505 108.800 0.033 0.000 2.583 49 G HA2 -0.377 3.583 3.960 0.000 0.000 0.292 49 G HA3 -0.377 3.583 3.960 0.000 0.000 0.292 49 G C 0.177 175.104 174.900 0.045 0.000 1.203 49 G CA 1.183 46.291 45.100 0.013 0.000 0.987 49 G HN 1.358 nan 8.290 nan 0.000 0.554 50 Y N 0.797 121.174 120.300 0.128 0.000 2.462 50 Y HA 0.468 5.019 4.550 0.000 0.000 0.293 50 Y C 1.723 177.763 175.900 0.233 0.000 1.195 50 Y CA -0.156 57.999 58.100 0.093 0.000 1.276 50 Y CB -0.482 38.028 38.460 0.082 0.000 1.082 50 Y HN 2.123 nan 8.280 nan 0.000 0.514 51 G N -0.207 108.726 108.800 0.222 0.000 2.140 51 G HA2 -0.389 3.571 3.960 0.000 0.000 0.211 51 G HA3 -0.389 3.571 3.960 0.000 0.000 0.211 51 G C 0.574 175.659 174.900 0.309 0.000 1.013 51 G CA 0.126 45.526 45.100 0.500 0.000 0.705 51 G HN 0.616 nan 8.290 nan 0.000 0.508 52 Y N 0.195 120.383 120.300 -0.187 0.000 2.040 52 Y HA -0.150 4.401 4.550 0.000 0.000 0.275 52 Y C 2.575 178.374 175.900 -0.168 0.000 1.171 52 Y CA 2.611 60.580 58.100 -0.220 0.000 1.123 52 Y CB -0.195 38.005 38.460 -0.434 0.000 0.963 52 Y HN 0.336 nan 8.280 nan 0.000 0.493 53 L N 0.675 121.712 121.223 -0.310 0.000 2.131 53 L HA -0.084 4.257 4.340 0.000 0.000 0.210 53 L C 2.491 179.102 176.870 -0.431 0.000 1.092 53 L CA 2.089 56.652 54.840 -0.461 0.000 0.759 53 L CB -1.306 40.625 42.059 -0.214 0.000 0.903 53 L HN 0.442 nan 8.230 nan 0.000 0.435 54 G N -1.051 107.491 108.800 -0.430 0.000 2.402 54 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 54 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 54 G C 1.579 176.253 174.900 -0.377 0.000 1.162 54 G CA 0.744 45.345 45.100 -0.832 0.000 0.777 54 G HN 0.411 nan 8.290 nan 0.000 0.539 55 L N 0.315 121.420 121.223 -0.197 0.000 2.191 55 L HA -0.051 4.290 4.340 0.000 0.000 0.212 55 L C 2.803 179.478 176.870 -0.325 0.000 1.103 55 L CA 0.222 54.897 54.840 -0.276 0.000 0.769 55 L CB -0.264 41.679 42.059 -0.193 0.000 0.908 55 L HN 0.103 nan 8.230 nan 0.000 0.438 56 V N -0.424 119.229 119.914 -0.434 0.000 2.379 56 V HA -0.062 4.059 4.120 0.000 0.000 0.243 56 V C 1.391 177.302 176.094 -0.305 0.000 1.035 56 V CA 0.792 62.852 62.300 -0.399 0.000 1.035 56 V CB -0.056 31.413 31.823 -0.591 0.000 0.673 56 V HN 0.149 nan 8.190 nan 0.000 0.457 60 L N -0.491 120.669 121.223 -0.105 0.000 2.529 60 L HA 0.267 4.608 4.340 0.000 0.000 0.223 60 L C 0.660 177.512 176.870 -0.030 0.000 1.113 60 L CA 0.112 54.922 54.840 -0.050 0.000 0.861 60 L CB 0.042 42.069 42.059 -0.052 0.000 1.012 60 L HN -0.014 nan 8.230 nan 0.000 0.461 61 L N 0.216 121.412 121.223 -0.045 0.000 2.456 61 L HA 0.255 4.595 4.340 0.000 0.000 0.257 61 L C -1.897 174.981 176.870 0.014 0.000 1.162 61 L CA -1.909 52.925 54.840 -0.009 0.000 0.808 61 L CB 0.020 42.070 42.059 -0.015 0.000 1.136 61 L HN -0.213 nan 8.230 nan 0.000 0.466 62 P HA -0.025 nan 4.420 nan 0.000 0.266 62 P C -0.656 176.674 177.300 0.049 0.000 1.195 62 P CA -0.136 62.984 63.100 0.033 0.000 0.768 62 P CB 0.375 32.092 31.700 0.028 0.000 0.838 63 E N 1.895 122.128 120.200 0.056 0.000 2.465 63 E HA 0.156 4.507 4.350 0.000 0.000 0.260 63 E C 0.985 177.622 176.600 0.061 0.000 0.980 63 E CA 0.890 57.334 56.400 0.074 0.000 0.927 63 E CB -0.440 29.296 29.700 0.060 0.000 0.934 63 E HN 0.754 nan 8.360 nan 0.000 0.459 64 G N 2.989 111.835 108.800 0.077 0.000 2.179 64 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 64 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 64 G C 0.167 175.102 174.900 0.058 0.000 0.990 64 G CA 0.090 45.224 45.100 0.056 0.000 0.646 64 G HN 0.570 nan 8.290 nan 0.000 0.517 65 S N 1.270 117.016 115.700 0.077 0.000 2.579 65 S HA 0.536 5.006 4.470 0.000 0.000 0.275 65 S C 0.224 174.891 174.600 0.112 0.000 1.345 65 S CA 0.017 58.266 58.200 0.082 0.000 1.031 65 S CB 1.058 64.301 63.200 0.072 0.000 0.892 65 S HN 0.344 nan 8.310 nan 0.000 0.529 66 K N 2.021 122.505 120.400 0.140 0.000 2.292 66 K HA 0.333 4.653 4.320 0.000 0.000 0.257 66 K C -1.250 175.479 176.600 0.215 0.000 0.940 66 K CA -0.508 55.886 56.287 0.178 0.000 0.811 66 K CB 1.543 34.153 32.500 0.183 0.000 1.120 66 K HN 0.678 nan 8.250 nan 0.000 0.428 67 Y N 0.900 121.187 120.300 -0.021 0.000 2.328 67 Y HA 0.340 4.891 4.550 0.000 0.000 0.336 67 Y C -0.869 174.837 175.900 -0.323 0.000 0.960 67 Y CA -0.350 57.649 58.100 -0.169 0.000 1.134 67 Y CB 1.636 39.967 38.460 -0.215 0.000 1.166 67 Y HN 0.468 nan 8.280 nan 0.000 0.464 68 T N 5.383 119.361 114.554 -0.960 0.000 2.840 68 T HA 0.588 4.938 4.350 0.000 0.000 0.287 68 T C -0.149 173.796 174.700 -1.258 0.000 0.991 68 T CA -0.596 60.930 62.100 -0.957 0.000 0.964 68 T CB 1.105 69.647 68.868 -0.543 0.000 0.954 68 T HN 0.923 nan 8.240 nan 0.000 0.438 69 G N 2.267 110.311 108.800 -1.260 0.000 2.400 69 G HA2 0.747 4.707 3.960 0.000 0.000 0.333 69 G HA3 0.747 4.707 3.960 0.000 0.000 0.333 69 G C -0.843 173.779 174.900 -0.462 0.000 1.143 69 G CA -0.676 43.930 45.100 -0.823 0.000 0.914 69 G HN 0.734 nan 8.290 nan 0.000 0.480 70 I N 1.429 121.749 120.570 -0.417 0.000 2.465 70 I HA 0.459 4.629 4.170 0.000 0.000 0.291 70 I C -1.013 174.990 176.117 -0.190 0.000 1.014 70 I CA -0.609 60.496 61.300 -0.325 0.000 1.093 70 I CB 2.309 40.003 38.000 -0.510 0.000 1.267 70 I HN 0.331 nan 8.210 nan 0.000 0.431 71 D N 2.352 122.705 120.400 -0.079 0.000 2.663 71 D HA 0.154 4.794 4.640 0.000 0.000 0.233 71 D C 0.144 176.452 176.300 0.012 0.000 1.240 71 D CA -0.214 53.774 54.000 -0.020 0.000 0.774 71 D CB 2.287 43.096 40.800 0.015 0.000 1.443 71 D HN 0.508 nan 8.370 nan 0.000 0.441 72 S N 0.155 115.878 115.700 0.038 0.000 2.503 72 S HA 0.209 4.679 4.470 0.000 0.000 0.217 72 S C 1.155 175.776 174.600 0.035 0.000 0.999 72 S CA 0.186 58.410 58.200 0.040 0.000 0.914 72 S CB 0.244 63.477 63.200 0.055 0.000 0.782 72 S HN 0.451 nan 8.310 nan 0.000 0.520 73 G N 1.713 110.536 108.800 0.038 0.000 2.396 73 G HA2 0.287 4.248 3.960 0.000 0.000 0.292 73 G HA3 0.287 4.248 3.960 0.000 0.000 0.292 73 G C 0.396 175.311 174.900 0.026 0.000 1.106 73 G CA -0.390 44.731 45.100 0.035 0.000 1.055 73 G HN 0.489 nan 8.290 nan 0.000 0.424 74 E N 2.115 122.328 120.200 0.022 0.000 2.058 74 E HA -0.184 4.166 4.350 0.000 0.000 0.194 74 E C 2.174 178.780 176.600 0.010 0.000 0.997 74 E CA 1.798 58.207 56.400 0.016 0.000 0.801 74 E CB 0.066 29.776 29.700 0.015 0.000 0.746 74 E HN 0.469 nan 8.360 nan 0.000 0.450 75 T N 1.854 116.417 114.554 0.015 0.000 2.746 75 T HA -0.129 4.221 4.350 0.000 0.000 0.267 75 T C 1.765 176.474 174.700 0.015 0.000 1.039 75 T CA 0.826 62.934 62.100 0.014 0.000 1.142 75 T CB -0.094 68.786 68.868 0.019 0.000 0.866 75 T HN 0.107 nan 8.240 nan 0.000 0.444 76 L N 0.835 122.076 121.223 0.030 0.000 2.012 76 L HA -0.025 4.315 4.340 0.000 0.000 0.210 76 L C 2.458 179.322 176.870 -0.010 0.000 1.073 76 L CA 1.698 56.568 54.840 0.050 0.000 0.748 76 L CB -1.377 40.725 42.059 0.071 0.000 0.891 76 L HN 0.347 nan 8.230 nan 0.000 0.431 77 L N -0.791 120.407 121.223 -0.042 0.000 2.191 77 L HA -0.169 4.172 4.340 0.000 0.000 0.212 77 L C 2.722 179.495 176.870 -0.162 0.000 1.103 77 L CA 0.921 55.679 54.840 -0.137 0.000 0.769 77 L CB -0.671 41.366 42.059 -0.037 0.000 0.908 77 L HN 0.231 nan 8.230 nan 0.000 0.438 78 A N -0.087 122.692 122.820 -0.069 0.000 1.898 78 A HA -0.241 4.079 4.320 0.000 0.000 0.216 78 A C 2.288 179.839 177.584 -0.056 0.000 1.181 78 A CA 1.729 53.738 52.037 -0.047 0.000 0.620 78 A CB -0.405 18.585 19.000 -0.017 0.000 0.819 78 A HN 0.444 nan 8.150 nan 0.000 0.442 79 E N -0.228 119.946 120.200 -0.045 0.000 2.072 79 E HA -0.083 4.267 4.350 0.000 0.000 0.191 79 E C 2.190 178.772 176.600 -0.030 0.000 0.985 79 E CA 0.874 57.258 56.400 -0.026 0.000 0.801 79 E CB -0.233 29.465 29.700 -0.005 0.000 0.750 79 E HN 0.528 nan 8.360 nan 0.000 0.452 80 A N 1.380 124.129 122.820 -0.119 0.000 1.883 80 A HA -0.223 4.097 4.320 0.000 0.000 0.217 80 A C 2.161 179.606 177.584 -0.233 0.000 1.186 80 A CA 1.695 53.578 52.037 -0.257 0.000 0.624 80 A CB -0.536 17.871 19.000 -0.988 0.000 0.822 80 A HN 0.179 nan 8.150 nan 0.000 0.444 81 R N -0.923 119.377 120.500 -0.333 0.000 2.091 81 R HA -0.114 4.226 4.340 0.000 0.000 0.238 81 R C 2.207 178.566 176.300 0.099 0.000 1.136 81 R CA 1.356 57.438 56.100 -0.030 0.000 0.959 81 R CB -0.233 30.065 30.300 -0.004 0.000 0.856 81 R HN 0.449 nan 8.270 nan 0.000 0.437 82 E N 0.591 120.818 120.200 0.044 0.000 2.106 82 E HA -0.138 4.212 4.350 0.000 0.000 0.192 82 E C 1.898 178.539 176.600 0.069 0.000 0.984 82 E CA 0.822 57.253 56.400 0.051 0.000 0.806 82 E CB -0.027 29.683 29.700 0.016 0.000 0.750 82 E HN 0.109 nan 8.360 nan 0.000 0.458 83 L N -0.508 120.768 121.223 0.088 0.000 2.027 83 L HA -0.080 4.260 4.340 0.000 0.000 0.206 83 L C 2.007 178.905 176.870 0.048 0.000 1.074 83 L CA 1.464 56.334 54.840 0.050 0.000 0.745 83 L CB -0.513 41.585 42.059 0.065 0.000 0.898 83 L HN 0.064 nan 8.230 nan 0.000 0.433 84 F N -1.221 118.804 119.950 0.125 0.000 2.780 84 F HA 0.019 4.547 4.527 0.000 0.000 0.299 84 F C 2.478 178.364 175.800 0.143 0.000 1.146 84 F CA 0.342 58.460 58.000 0.197 0.000 1.428 84 F CB -0.227 38.994 39.000 0.368 0.000 1.115 84 F HN 0.015 nan 8.300 nan 0.000 0.583 85 R N 0.817 121.466 120.500 0.248 0.000 2.096 85 R HA -0.123 4.217 4.340 0.000 0.000 0.235 85 R C 1.742 178.092 176.300 0.083 0.000 1.127 85 R CA 1.292 57.484 56.100 0.154 0.000 0.968 85 R CB -0.281 30.083 30.300 0.107 0.000 0.861 85 R HN 0.328 nan 8.270 nan 0.000 0.440 86 L N 0.898 122.149 121.223 0.047 0.000 2.478 86 L HA 0.052 4.392 4.340 0.000 0.000 0.223 86 L C 0.115 176.958 176.870 -0.045 0.000 1.140 86 L CA -0.189 54.648 54.840 -0.004 0.000 0.842 86 L CB -0.091 41.956 42.059 -0.020 0.000 0.953 86 L HN 0.061 nan 8.230 nan 0.000 0.452 87 L N 0.739 121.938 121.223 -0.039 0.000 2.379 87 L HA 0.277 4.617 4.340 0.000 0.000 0.269 87 L C -1.460 175.274 176.870 -0.227 0.000 1.084 87 L CA -1.619 53.126 54.840 -0.159 0.000 0.802 87 L CB 0.029 42.041 42.059 -0.078 0.000 1.175 87 L HN -0.175 nan 8.230 nan 0.000 0.448 88 P HA 0.096 nan 4.420 nan 0.000 0.244 88 P C -1.284 175.780 177.300 -0.393 0.000 1.632 88 P CA 0.098 62.954 63.100 -0.406 0.000 0.944 88 P CB -0.145 31.317 31.700 -0.396 0.000 1.569 89 Y N -0.553 119.811 120.300 0.107 0.000 2.393 89 Y HA 0.353 4.903 4.550 0.000 0.000 0.341 89 Y C 0.582 176.577 175.900 0.159 0.000 0.988 89 Y CA -1.592 56.587 58.100 0.132 0.000 1.078 89 Y CB 0.585 39.148 38.460 0.172 0.000 1.203 89 Y HN -0.222 nan 8.280 nan 0.000 0.453 90 D N 2.218 122.777 120.400 0.265 0.000 2.346 90 D HA 0.280 4.921 4.640 0.000 0.000 0.260 90 D C -0.519 175.887 176.300 0.178 0.000 1.252 90 D CA 0.278 54.382 54.000 0.175 0.000 0.895 90 D CB 0.387 41.254 40.800 0.112 0.000 1.097 90 D HN 0.541 nan 8.370 nan 0.000 0.489 91 S N 2.084 117.871 115.700 0.144 0.000 2.540 91 S HA 0.697 5.167 4.470 0.000 0.000 0.275 91 S C -0.659 173.868 174.600 -0.121 0.000 1.123 91 S CA -1.087 57.112 58.200 -0.001 0.000 0.907 91 S CB 2.790 66.005 63.200 0.024 0.000 1.081 91 S HN 0.146 nan 8.310 nan 0.000 0.476 92 E N 0.984 120.936 120.200 -0.413 0.000 2.340 92 E HA 0.567 4.918 4.350 0.000 0.000 0.273 92 E C -1.702 174.465 176.600 -0.722 0.000 0.891 92 E CA -0.480 55.728 56.400 -0.321 0.000 0.757 92 E CB 1.933 31.536 29.700 -0.162 0.000 1.231 92 E HN 0.634 nan 8.360 nan 0.000 0.439 93 F N 1.066 120.935 119.950 -0.135 0.000 2.507 93 F HA 0.449 4.976 4.527 0.000 0.000 0.325 93 F C -0.032 175.694 175.800 -0.125 0.000 1.116 93 F CA -0.732 57.171 58.000 -0.161 0.000 0.930 93 F CB 1.271 40.204 39.000 -0.112 0.000 1.146 93 F HN 0.112 nan 8.300 nan 0.000 0.447 94 L N 2.512 123.712 121.223 -0.038 0.000 2.317 94 L HA 0.492 4.833 4.340 0.000 0.000 0.281 94 L C -0.219 176.638 176.870 -0.021 0.000 1.024 94 L CA -0.681 54.130 54.840 -0.048 0.000 0.810 94 L CB 1.845 43.831 42.059 -0.123 0.000 1.240 94 L HN 0.613 nan 8.230 nan 0.000 0.427 95 E N 2.083 122.282 120.200 -0.001 0.000 2.156 95 E HA 0.665 5.016 4.350 0.000 0.000 0.279 95 E C -0.463 176.135 176.600 -0.003 0.000 0.965 95 E CA -0.366 56.038 56.400 0.005 0.000 0.789 95 E CB 1.506 31.216 29.700 0.017 0.000 1.098 95 E HN 0.777 nan 8.360 nan 0.000 0.397 96 G N 3.228 112.028 108.800 -0.001 0.000 2.325 96 G HA2 0.004 3.964 3.960 0.000 0.000 0.297 96 G HA3 0.004 3.964 3.960 0.000 0.000 0.297 96 G C -1.626 173.288 174.900 0.023 0.000 1.448 96 G CA -0.945 44.160 45.100 0.007 0.000 0.838 96 G HN 0.517 nan 8.290 nan 0.000 0.579 97 D N 0.604 121.028 120.400 0.040 0.000 2.338 97 D HA 0.482 5.122 4.640 0.000 0.000 0.255 97 D C 1.489 177.844 176.300 0.091 0.000 1.237 97 D CA 0.492 54.533 54.000 0.069 0.000 0.883 97 D CB 1.371 42.208 40.800 0.061 0.000 1.087 97 D HN 0.697 nan 8.370 nan 0.000 0.485 98 A N 3.107 126.012 122.820 0.141 0.000 2.076 98 A HA -0.160 4.160 4.320 0.000 0.000 0.220 98 A C 1.928 179.646 177.584 0.223 0.000 1.160 98 A CA 1.930 54.095 52.037 0.214 0.000 0.653 98 A CB -0.617 18.588 19.000 0.343 0.000 0.801 98 A HN 0.670 nan 8.150 nan 0.000 0.455 99 T N -3.909 110.745 114.554 0.167 0.000 3.148 99 T HA 0.163 4.513 4.350 0.000 0.000 0.253 99 T C 1.065 175.813 174.700 0.080 0.000 1.134 99 T CA 1.133 63.300 62.100 0.112 0.000 1.051 99 T CB 0.049 68.962 68.868 0.074 0.000 0.959 99 T HN 0.611 nan 8.240 nan 0.000 0.525 100 E N -0.437 119.811 120.200 0.079 0.000 2.535 100 E HA 0.283 4.634 4.350 0.000 0.000 0.216 100 E C -0.055 176.576 176.600 0.053 0.000 0.845 100 E CA -0.513 55.920 56.400 0.055 0.000 1.306 100 E CB 0.509 30.233 29.700 0.041 0.000 1.291 100 E HN 0.369 nan 8.360 nan 0.000 0.635 101 I N 2.952 123.557 120.570 0.059 0.000 2.845 101 I HA -0.144 4.026 4.170 0.000 0.000 0.296 101 I C -0.252 175.894 176.117 0.047 0.000 1.216 101 I CA 0.740 62.063 61.300 0.040 0.000 1.438 101 I CB 0.287 38.298 38.000 0.019 0.000 1.342 101 I HN -0.047 nan 8.210 nan 0.000 0.577 102 E N 7.811 128.030 120.200 0.032 0.000 2.114 102 E HA 0.346 4.696 4.350 0.000 0.000 0.266 102 E C -0.967 175.653 176.600 0.034 0.000 0.896 102 E CA -0.595 55.826 56.400 0.036 0.000 0.750 102 E CB 1.027 30.742 29.700 0.024 0.000 1.121 102 E HN 0.540 nan 8.360 nan 0.000 0.413 103 L N 2.808 124.064 121.223 0.056 0.000 2.395 103 L HA 0.224 4.564 4.340 0.000 0.000 0.269 103 L C 0.860 177.770 176.870 0.065 0.000 1.133 103 L CA -0.120 54.763 54.840 0.071 0.000 0.812 103 L CB 0.518 42.656 42.059 0.132 0.000 1.125 103 L HN 0.515 nan 8.230 nan 0.000 0.452 104 N N -0.417 118.314 118.700 0.052 0.000 2.356 104 N HA 0.031 4.771 4.740 0.000 0.000 0.178 104 N C -0.758 174.754 175.510 0.005 0.000 1.075 104 N CA 0.080 53.144 53.050 0.023 0.000 0.889 104 N CB 0.436 38.929 38.487 0.009 0.000 0.999 104 N HN 0.572 nan 8.380 nan 0.000 0.464 105 D N -0.103 120.297 120.400 -0.000 0.000 2.326 105 D HA 0.323 4.964 4.640 0.000 0.000 0.248 105 D C -0.307 175.898 176.300 -0.158 0.000 1.001 105 D CA -0.283 53.640 54.000 -0.128 0.000 0.961 105 D CB 1.055 41.694 40.800 -0.268 0.000 1.183 105 D HN -0.278 nan 8.370 nan 0.000 0.502 106 K N 1.064 121.325 120.400 -0.232 0.000 2.244 106 K HA 0.384 4.704 4.320 0.000 0.000 0.260 106 K C -1.046 175.374 176.600 -0.301 0.000 0.951 106 K CA -0.536 55.680 56.287 -0.118 0.000 0.826 106 K CB 1.072 33.552 32.500 -0.034 0.000 1.108 106 K HN 0.437 nan 8.250 nan 0.000 0.433 107 Y N 0.589 120.860 120.300 -0.048 0.000 2.453 107 Y HA 0.138 4.689 4.550 0.000 0.000 0.326 107 Y C 1.535 177.416 175.900 -0.032 0.000 1.186 107 Y CA -0.479 57.561 58.100 -0.101 0.000 1.200 107 Y CB 1.083 39.400 38.460 -0.238 0.000 1.247 107 Y HN 0.555 nan 8.280 nan 0.000 0.482 108 D N 0.934 121.408 120.400 0.122 0.000 2.162 108 D HA 0.042 4.682 4.640 0.000 0.000 0.203 108 D C 0.012 176.334 176.300 0.036 0.000 0.967 108 D CA 1.637 55.677 54.000 0.067 0.000 0.840 108 D CB 0.514 41.354 40.800 0.066 0.000 0.972 108 D HN 0.333 nan 8.370 nan 0.000 0.482 109 I N 0.098 120.693 120.570 0.043 0.000 2.607 109 I HA 0.396 4.566 4.170 0.000 0.000 0.290 109 I C -0.993 175.114 176.117 -0.017 0.000 1.129 109 I CA -0.980 60.307 61.300 -0.022 0.000 1.042 109 I CB 2.468 40.422 38.000 -0.078 0.000 1.242 109 I HN -0.253 nan 8.210 nan 0.000 0.421 110 A N 7.563 130.372 122.820 -0.018 0.000 2.318 110 A HA 0.905 5.226 4.320 0.000 0.000 0.324 110 A C -0.577 177.017 177.584 0.018 0.000 1.170 110 A CA -0.441 51.600 52.037 0.008 0.000 0.810 110 A CB 1.119 20.144 19.000 0.041 0.000 1.198 110 A HN 0.645 nan 8.150 nan 0.000 0.484 111 I N -0.801 119.804 120.570 0.059 0.000 3.174 111 I HA 0.895 5.065 4.170 0.000 0.000 0.313 111 I C -0.649 175.565 176.117 0.161 0.000 1.155 111 I CA -1.281 60.088 61.300 0.114 0.000 0.977 111 I CB 1.051 39.124 38.000 0.122 0.000 1.248 111 I HN 1.230 nan 8.210 nan 0.000 0.453 112 C N 1.505 120.946 119.300 0.235 0.000 3.284 112 C HA 0.679 5.139 4.460 0.000 0.000 0.338 112 C C -1.296 173.910 174.990 0.360 0.000 1.237 112 C CA -0.464 58.699 59.018 0.242 0.000 1.276 112 C CB 1.525 29.433 27.740 0.281 0.000 1.601 112 C HN 1.225 nan 8.230 nan 0.000 0.494 113 H N 1.669 120.883 119.070 0.239 0.000 2.823 113 H HA 0.541 5.097 4.556 0.000 0.000 0.332 113 H C 0.422 175.904 175.328 0.257 0.000 0.980 113 H CA 0.958 57.166 56.048 0.267 0.000 1.286 113 H CB 1.633 31.505 29.762 0.184 0.000 1.541 113 H HN 2.269 nan 8.280 nan 0.000 0.521 114 A N 4.793 127.573 122.820 -0.067 0.000 2.560 114 A HA -0.270 4.051 4.320 0.000 0.000 0.299 114 A C 0.089 177.810 177.584 0.228 0.000 1.484 114 A CA 1.491 53.535 52.037 0.012 0.000 0.749 114 A CB -2.432 16.594 19.000 0.043 0.000 1.072 114 A HN 0.760 nan 8.150 nan 0.000 0.426 115 F N -1.228 118.758 119.950 0.059 0.000 2.537 115 F HA 0.291 4.819 4.527 0.000 0.000 0.275 115 F C 1.586 177.414 175.800 0.046 0.000 0.947 115 F CA 0.787 58.867 58.000 0.134 0.000 1.238 115 F CB -0.030 39.053 39.000 0.139 0.000 1.071 115 F HN 0.173 nan 8.300 nan 0.000 0.749 116 L N 1.931 123.023 121.223 -0.218 0.000 2.187 116 L HA -0.197 4.143 4.340 0.000 0.000 0.213 116 L C 2.413 179.069 176.870 -0.357 0.000 1.100 116 L CA 1.479 56.096 54.840 -0.370 0.000 0.765 116 L CB -0.883 41.090 42.059 -0.144 0.000 0.904 116 L HN 0.448 nan 8.230 nan 0.000 0.437 117 L N -2.932 118.058 121.223 -0.389 0.000 2.456 117 L HA -0.012 4.328 4.340 0.000 0.000 0.224 117 L C 1.262 177.831 176.870 -0.502 0.000 1.148 117 L CA 0.813 55.358 54.840 -0.490 0.000 0.825 117 L CB -0.564 41.104 42.059 -0.653 0.000 0.937 117 L HN 0.189 nan 8.230 nan 0.000 0.450 121 T N 3.286 117.768 114.554 -0.120 0.000 3.410 121 T HA 0.450 4.801 4.350 0.000 0.000 0.328 121 T C -2.324 172.252 174.700 -0.208 0.000 1.567 121 T CA -0.927 61.087 62.100 -0.144 0.000 1.626 121 T CB 1.404 70.207 68.868 -0.109 0.000 0.939 121 T HN 0.003 nan 8.240 nan 0.000 0.656 122 P HA -0.170 nan 4.420 nan 0.000 0.216 122 P C 1.359 178.412 177.300 -0.412 0.000 1.157 122 P CA 1.316 64.219 63.100 -0.328 0.000 0.880 122 P CB 0.271 31.778 31.700 -0.322 0.000 0.791 123 E N -0.861 118.980 120.200 -0.599 0.000 2.097 123 E HA -0.114 4.237 4.350 0.000 0.000 0.196 123 E C 0.998 177.433 176.600 -0.276 0.000 1.000 123 E CA 1.096 57.177 56.400 -0.531 0.000 0.804 123 E CB -1.646 27.756 29.700 -0.498 0.000 0.740 123 E HN 0.277 nan 8.360 nan 0.000 0.454 127 Q N 1.808 121.496 119.800 -0.186 0.000 2.061 127 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 127 Q C 1.004 176.853 176.000 -0.251 0.000 0.984 127 Q CA 1.695 57.358 55.803 -0.234 0.000 0.846 127 Q CB 0.108 28.762 28.738 -0.139 0.000 0.902 127 Q HN 0.222 nan 8.270 nan 0.000 0.421 131 H N 1.963 121.027 119.070 -0.009 0.000 2.489 131 H HA 0.028 4.584 4.556 0.000 0.000 0.293 131 H C 2.087 177.443 175.328 0.048 0.000 1.066 131 H CA 1.765 57.822 56.048 0.014 0.000 1.305 131 H CB 0.020 29.788 29.762 0.010 0.000 1.386 131 H HN 0.450 nan 8.280 nan 0.000 0.551 132 S N -0.140 115.669 115.700 0.182 0.000 2.593 132 S HA 0.110 4.581 4.470 0.000 0.000 0.217 132 S C 0.709 175.437 174.600 0.213 0.000 0.966 132 S CA -0.354 57.974 58.200 0.214 0.000 0.914 132 S CB -0.219 63.136 63.200 0.259 0.000 0.776 132 S HN -0.068 nan 8.310 nan 0.000 0.523 133 V N 3.417 123.410 119.914 0.131 0.000 2.472 133 V HA 0.353 4.474 4.120 0.000 0.000 0.290 133 V C 0.294 176.431 176.094 0.071 0.000 1.037 133 V CA -1.240 61.120 62.300 0.100 0.000 0.908 133 V CB 1.446 33.297 31.823 0.047 0.000 0.985 133 V HN 0.516 nan 8.190 nan 0.000 0.454 134 K N 2.739 123.172 120.400 0.055 0.000 2.219 134 K HA 0.378 4.698 4.320 0.000 0.000 0.258 134 K C -0.321 176.294 176.600 0.024 0.000 1.008 134 K CA -0.828 55.477 56.287 0.032 0.000 0.928 134 K CB 0.576 33.085 32.500 0.015 0.000 0.983 134 K HN 0.243 nan 8.250 nan 0.000 0.484 135 K N 0.704 121.116 120.400 0.019 0.000 2.511 135 K HA 0.043 4.363 4.320 0.000 0.000 0.280 135 K C 0.976 177.581 176.600 0.009 0.000 1.008 135 K CA 1.727 58.022 56.287 0.014 0.000 1.050 135 K CB 0.029 32.536 32.500 0.012 0.000 0.889 135 K HN 0.914 nan 8.250 nan 0.000 0.484 136 G N 1.598 110.402 108.800 0.007 0.000 2.176 136 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 136 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 136 G C 0.599 175.499 174.900 0.001 0.000 0.979 136 G CA 0.042 45.145 45.100 0.004 0.000 0.641 136 G HN 0.916 nan 8.290 nan 0.000 0.530 137 G N -0.500 108.301 108.800 0.002 0.000 2.588 137 G HA2 0.590 4.550 3.960 0.000 0.000 0.278 137 G HA3 0.590 4.550 3.960 0.000 0.000 0.278 137 G C -0.026 174.860 174.900 -0.022 0.000 1.307 137 G CA -0.109 44.989 45.100 -0.004 0.000 1.016 137 G HN 0.502 nan 8.290 nan 0.000 0.503 138 K N -1.204 119.168 120.400 -0.047 0.000 2.340 138 K HA 0.614 4.934 4.320 0.000 0.000 0.244 138 K C -1.232 175.318 176.600 -0.084 0.000 0.973 138 K CA -0.707 55.530 56.287 -0.084 0.000 0.828 138 K CB 2.915 35.308 32.500 -0.178 0.000 1.226 138 K HN 0.377 nan 8.250 nan 0.000 0.437 139 I N 2.156 122.678 120.570 -0.080 0.000 2.499 139 I HA 0.392 4.562 4.170 0.000 0.000 0.288 139 I C -1.588 174.493 176.117 -0.059 0.000 1.048 139 I CA -0.893 60.370 61.300 -0.061 0.000 1.062 139 I CB 0.974 38.947 38.000 -0.044 0.000 1.238 139 I HN 0.440 nan 8.210 nan 0.000 0.426 140 I N 7.274 127.809 120.570 -0.058 0.000 2.466 140 I HA 0.370 4.540 4.170 0.000 0.000 0.289 140 I C -0.801 175.388 176.117 0.120 0.000 1.026 140 I CA -0.624 60.658 61.300 -0.029 0.000 1.078 140 I CB 1.122 39.013 38.000 -0.182 0.000 1.249 140 I HN 0.536 nan 8.210 nan 0.000 0.429 141 C N 6.252 125.611 119.300 0.099 0.000 2.369 141 C HA 0.578 5.038 4.460 0.000 0.000 0.322 141 C C -0.228 174.834 174.990 0.120 0.000 1.258 141 C CA -0.551 58.569 59.018 0.170 0.000 1.487 141 C CB 0.566 28.363 27.740 0.096 0.000 2.165 141 C HN 0.500 nan 8.230 nan 0.000 0.483 142 F N 2.984 123.012 119.950 0.131 0.000 2.308 142 F HA 0.443 4.970 4.527 0.000 0.000 0.370 142 F C 0.671 176.443 175.800 -0.046 0.000 1.100 142 F CA -0.047 58.027 58.000 0.123 0.000 1.108 142 F CB 0.606 39.746 39.000 0.233 0.000 1.293 142 F HN 0.499 nan 8.300 nan 0.000 0.478 143 E N 4.420 124.674 120.200 0.089 0.000 2.312 143 E HA 0.430 4.780 4.350 0.000 0.000 0.267 143 E C -2.685 173.911 176.600 -0.007 0.000 0.894 143 E CA -2.019 54.373 56.400 -0.012 0.000 0.773 143 E CB 2.535 32.216 29.700 -0.032 0.000 1.241 143 E HN 0.137 nan 8.360 nan 0.000 0.432 144 P HA 0.173 nan 4.420 nan 0.000 0.278 144 P C -0.557 176.749 177.300 0.010 0.000 1.266 144 P CA -0.196 62.913 63.100 0.014 0.000 0.807 144 P CB 1.266 32.995 31.700 0.050 0.000 1.094 145 H N 0.588 119.654 119.070 -0.006 0.000 2.488 145 H HA 0.119 4.676 4.556 0.000 0.000 0.237 145 H C 0.283 175.691 175.328 0.134 0.000 1.395 145 H CA -0.479 55.559 56.048 -0.017 0.000 1.491 145 H CB 0.115 29.885 29.762 0.012 0.000 1.567 145 H HN 0.318 nan 8.280 nan 0.000 0.508 146 W N 2.123 123.285 121.300 -0.230 0.000 2.290 146 W HA -0.287 4.373 4.660 0.000 0.000 0.318 146 W C 2.103 178.529 176.519 -0.155 0.000 1.248 146 W CA 1.005 58.188 57.345 -0.270 0.000 1.263 146 W CB -0.942 28.087 29.460 -0.719 0.000 1.147 146 W HN 0.558 nan 8.180 nan 0.000 0.494 147 I N 1.132 121.684 120.570 -0.030 0.000 2.208 147 I HA -0.312 3.859 4.170 0.000 0.000 0.245 147 I C 2.683 178.809 176.117 0.015 0.000 1.097 147 I CA 2.457 63.791 61.300 0.057 0.000 1.363 147 I CB -0.903 37.086 38.000 -0.018 0.000 1.051 147 I HN -0.029 nan 8.210 nan 0.000 0.413 148 S N 0.168 115.803 115.700 -0.108 0.000 2.406 148 S HA -0.095 4.375 4.470 0.000 0.000 0.228 148 S C 1.414 176.111 174.600 0.162 0.000 1.020 148 S CA 0.292 58.563 58.200 0.120 0.000 0.965 148 S CB -0.946 62.454 63.200 0.335 0.000 0.798 148 S HN 0.623 nan 8.310 nan 0.000 0.488 152 S N 1.012 116.829 115.700 0.194 0.000 3.149 152 S HA 0.514 4.984 4.470 0.000 0.000 0.228 152 S C -0.957 173.702 174.600 0.100 0.000 1.393 152 S CA 0.089 58.358 58.200 0.114 0.000 1.224 152 S CB -0.877 62.350 63.200 0.044 0.000 1.112 152 S HN 0.403 nan 8.310 nan 0.000 0.502 153 Y N 0.983 121.366 120.300 0.138 0.000 2.442 153 Y HA 0.595 5.145 4.550 0.000 0.000 0.344 153 Y C -0.384 175.604 175.900 0.147 0.000 0.976 153 Y CA -1.118 57.083 58.100 0.169 0.000 1.040 153 Y CB 1.461 39.990 38.460 0.116 0.000 1.228 153 Y HN 0.121 nan 8.280 nan 0.000 0.451 154 L N 5.827 127.259 121.223 0.348 0.000 2.476 154 L HA 0.520 4.860 4.340 0.000 0.000 0.269 154 L C -2.055 174.977 176.870 0.270 0.000 0.965 154 L CA -0.551 54.446 54.840 0.261 0.000 0.845 154 L CB 1.661 43.802 42.059 0.137 0.000 1.259 154 L HN 0.707 nan 8.230 nan 0.000 0.403 155 L N 4.430 125.809 121.223 0.260 0.000 2.319 155 L HA 0.354 4.694 4.340 0.000 0.000 0.281 155 L C -0.518 176.396 176.870 0.075 0.000 1.005 155 L CA -0.591 54.304 54.840 0.090 0.000 0.828 155 L CB 1.830 43.744 42.059 -0.241 0.000 1.227 155 L HN 0.626 nan 8.230 nan 0.000 0.415 156 D N 3.167 123.607 120.400 0.067 0.000 2.458 156 D HA 0.327 4.967 4.640 0.000 0.000 0.243 156 D C 1.074 177.394 176.300 0.033 0.000 1.146 156 D CA 1.666 55.702 54.000 0.059 0.000 0.877 156 D CB 1.002 41.844 40.800 0.070 0.000 1.176 156 D HN 0.801 nan 8.370 nan 0.000 0.461 157 G N 2.788 111.613 108.800 0.042 0.000 2.175 157 G HA2 -0.194 3.767 3.960 0.000 0.000 0.244 157 G HA3 -0.194 3.767 3.960 0.000 0.000 0.244 157 G C 0.037 174.959 174.900 0.038 0.000 0.982 157 G CA 0.056 45.176 45.100 0.033 0.000 0.641 157 G HN 0.546 nan 8.290 nan 0.000 0.527 158 E N -0.018 120.219 120.200 0.061 0.000 2.331 158 E HA 0.375 4.725 4.350 0.000 0.000 0.275 158 E C -0.415 176.303 176.600 0.196 0.000 0.895 158 E CA -0.750 55.715 56.400 0.109 0.000 0.753 158 E CB 1.471 31.203 29.700 0.052 0.000 1.216 158 E HN 0.336 nan 8.360 nan 0.000 0.434 159 K N 1.903 122.401 120.400 0.163 0.000 2.276 159 K HA 0.105 4.425 4.320 0.000 0.000 0.283 159 K C 1.206 177.851 176.600 0.076 0.000 1.044 159 K CA -0.084 56.265 56.287 0.103 0.000 0.944 159 K CB 1.266 33.789 32.500 0.039 0.000 1.012 159 K HN 0.483 nan 8.250 nan 0.000 0.472 160 Q N 1.800 121.568 119.800 -0.053 0.000 2.133 160 Q HA -0.257 4.083 4.340 0.000 0.000 0.208 160 Q C 1.594 177.222 176.000 -0.619 0.000 0.991 160 Q CA 2.480 57.987 55.803 -0.493 0.000 0.867 160 Q CB -0.006 28.548 28.738 -0.305 0.000 0.911 160 Q HN 0.787 nan 8.270 nan 0.000 0.417 161 S N -0.276 115.251 115.700 -0.288 0.000 2.469 161 S HA -0.123 4.347 4.470 0.000 0.000 0.238 161 S C 1.399 175.888 174.600 -0.185 0.000 0.998 161 S CA 0.947 59.012 58.200 -0.224 0.000 0.957 161 S CB -0.105 63.023 63.200 -0.120 0.000 0.764 161 S HN 0.360 nan 8.310 nan 0.000 0.514 162 E N 1.203 121.328 120.200 -0.125 0.000 2.158 162 E HA 0.020 4.370 4.350 0.000 0.000 0.191 162 E C 1.356 177.980 176.600 0.040 0.000 0.982 162 E CA 0.997 57.399 56.400 0.003 0.000 0.823 162 E CB -0.214 29.557 29.700 0.118 0.000 0.766 162 E HN 0.967 nan 8.360 nan 0.000 0.468 163 F N -1.484 118.369 119.950 -0.161 0.000 2.746 163 F HA 0.458 4.985 4.527 0.000 0.000 0.320 163 F C 0.387 176.011 175.800 -0.293 0.000 1.097 163 F CA -0.470 57.400 58.000 -0.216 0.000 1.195 163 F CB 0.611 39.435 39.000 -0.292 0.000 1.056 163 F HN -0.287 nan 8.300 nan 0.000 0.562 164 I N 2.648 122.834 120.570 -0.641 0.000 2.563 164 I HA 0.187 4.357 4.170 0.000 0.000 0.285 164 I C -1.027 174.897 176.117 -0.322 0.000 1.123 164 I CA -0.620 60.377 61.300 -0.505 0.000 1.059 164 I CB 1.825 39.402 38.000 -0.705 0.000 1.229 164 I HN -0.029 nan 8.210 nan 0.000 0.442 165 Q N 6.603 126.284 119.800 -0.198 0.000 2.571 165 Q HA 0.332 4.673 4.340 0.000 0.000 0.222 165 Q C 1.048 176.970 176.000 -0.130 0.000 1.167 165 Q CA -0.192 55.525 55.803 -0.144 0.000 0.966 165 Q CB 1.485 30.162 28.738 -0.101 0.000 1.274 165 Q HN 0.764 nan 8.270 nan 0.000 0.552 166 L N 0.408 121.559 121.223 -0.121 0.000 2.079 166 L HA -0.214 4.126 4.340 0.000 0.000 0.210 166 L C 2.002 178.828 176.870 -0.073 0.000 1.081 166 L CA 1.545 56.337 54.840 -0.081 0.000 0.752 166 L CB -0.352 41.674 42.059 -0.056 0.000 0.896 166 L HN 0.639 nan 8.230 nan 0.000 0.433 167 G N -0.513 108.246 108.800 -0.069 0.000 2.421 167 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 167 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 167 G C 1.574 176.429 174.900 -0.076 0.000 1.171 167 G CA 0.954 46.020 45.100 -0.057 0.000 0.775 167 G HN 0.203 nan 8.290 nan 0.000 0.543 168 V N 0.597 120.455 119.914 -0.094 0.000 2.295 168 V HA -0.107 4.014 4.120 0.000 0.000 0.246 168 V C 2.848 178.823 176.094 -0.198 0.000 1.049 168 V CA 1.287 63.519 62.300 -0.113 0.000 1.024 168 V CB -0.510 31.257 31.823 -0.093 0.000 0.648 168 V HN 0.222 nan 8.190 nan 0.000 0.447 169 L N -0.195 120.871 121.223 -0.262 0.000 2.042 169 L HA -0.231 4.109 4.340 0.000 0.000 0.210 169 L C 2.552 179.111 176.870 -0.519 0.000 1.076 169 L CA 1.998 56.513 54.840 -0.543 0.000 0.749 169 L CB -1.020 40.801 42.059 -0.395 0.000 0.893 169 L HN 0.424 nan 8.230 nan 0.000 0.432 170 Q N -0.756 118.932 119.800 -0.186 0.000 2.030 170 Q HA -0.292 4.049 4.340 0.000 0.000 0.204 170 Q C 2.177 178.151 176.000 -0.043 0.000 0.986 170 Q CA 1.941 57.720 55.803 -0.040 0.000 0.843 170 Q CB 0.078 28.812 28.738 -0.007 0.000 0.904 170 Q HN 0.234 nan 8.270 nan 0.000 0.420 171 K N 0.142 120.496 120.400 -0.076 0.000 2.057 171 K HA -0.132 4.188 4.320 0.000 0.000 0.206 171 K C 1.867 178.433 176.600 -0.056 0.000 1.050 171 K CA 0.893 57.153 56.287 -0.046 0.000 0.935 171 K CB -0.464 32.009 32.500 -0.045 0.000 0.715 171 K HN 0.178 nan 8.250 nan 0.000 0.439 172 L N 0.001 121.131 121.223 -0.155 0.000 1.989 172 L HA -0.141 4.199 4.340 0.000 0.000 0.211 172 L C 1.709 178.575 176.870 -0.006 0.000 1.071 172 L CA 1.855 56.602 54.840 -0.155 0.000 0.749 172 L CB -0.614 41.250 42.059 -0.325 0.000 0.890 172 L HN 0.082 nan 8.230 nan 0.000 0.431 173 F N 0.355 120.358 119.950 0.088 0.000 2.216 173 F HA -0.110 4.417 4.527 0.000 0.000 0.300 173 F C 2.504 178.342 175.800 0.063 0.000 1.085 173 F CA 1.203 59.276 58.000 0.121 0.000 1.326 173 F CB -1.050 38.050 39.000 0.166 0.000 1.027 173 F HN 0.267 nan 8.300 nan 0.000 0.497 174 E N -0.283 120.037 120.200 0.200 0.000 2.106 174 E HA -0.124 4.226 4.350 0.000 0.000 0.192 174 E C 2.323 178.975 176.600 0.086 0.000 0.984 174 E CA 1.323 57.793 56.400 0.117 0.000 0.806 174 E CB -0.187 29.558 29.700 0.076 0.000 0.750 174 E HN 0.247 nan 8.360 nan 0.000 0.458 175 S N 1.278 117.023 115.700 0.075 0.000 2.345 175 S HA -0.158 4.312 4.470 0.000 0.000 0.220 175 S C 1.502 176.142 174.600 0.067 0.000 1.031 175 S CA 1.206 59.439 58.200 0.055 0.000 0.996 175 S CB -0.300 62.921 63.200 0.035 0.000 0.882 175 S HN 0.262 nan 8.310 nan 0.000 0.445 176 D N 1.378 121.840 120.400 0.103 0.000 2.133 176 D HA -0.098 4.542 4.640 0.000 0.000 0.195 176 D C 1.998 178.343 176.300 0.074 0.000 0.997 176 D CA 1.467 55.531 54.000 0.107 0.000 0.840 176 D CB -0.754 40.156 40.800 0.182 0.000 0.947 176 D HN 0.336 nan 8.370 nan 0.000 0.452 177 T N 1.452 116.049 114.554 0.071 0.000 2.746 177 T HA -0.136 4.214 4.350 0.000 0.000 0.267 177 T C 1.845 176.561 174.700 0.027 0.000 1.039 177 T CA 0.909 63.029 62.100 0.032 0.000 1.142 177 T CB -0.067 68.817 68.868 0.027 0.000 0.866 177 T HN 0.111 nan 8.240 nan 0.000 0.444 178 Q N 0.613 120.434 119.800 0.035 0.000 2.291 178 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 178 Q C 2.224 178.237 176.000 0.021 0.000 0.970 178 Q CA 0.955 56.773 55.803 0.026 0.000 0.876 178 Q CB -0.132 28.622 28.738 0.027 0.000 0.935 178 Q HN 0.525 nan 8.270 nan 0.000 0.455 179 R N 0.886 121.402 120.500 0.026 0.000 1.967 179 R HA 0.026 4.366 4.340 0.000 0.000 0.184 179 R C 1.991 178.301 176.300 0.016 0.000 1.350 179 R CA 1.002 57.115 56.100 0.022 0.000 1.232 179 R CB -0.508 29.809 30.300 0.029 0.000 0.813 179 R HN 0.410 nan 8.270 nan 0.000 0.512 180 N N -0.083 118.629 118.700 0.020 0.000 2.244 180 N HA -0.099 4.641 4.740 0.000 0.000 0.183 180 N C 1.188 176.697 175.510 -0.001 0.000 1.016 180 N CA 1.437 54.495 53.050 0.013 0.000 0.866 180 N CB 0.189 38.689 38.487 0.022 0.000 0.980 180 N HN 0.581 nan 8.380 nan 0.000 0.430 181 G N 0.243 109.041 108.800 -0.004 0.000 2.253 181 G HA2 -0.224 3.737 3.960 0.000 0.000 0.209 181 G HA3 -0.224 3.737 3.960 0.000 0.000 0.209 181 G C -0.195 174.678 174.900 -0.045 0.000 0.997 181 G CA -0.217 44.869 45.100 -0.023 0.000 0.640 181 G HN 0.279 nan 8.290 nan 0.000 0.496 182 K N 1.792 122.167 120.400 -0.042 0.000 2.436 182 K HA 0.435 4.756 4.320 0.000 0.000 0.282 182 K C -0.528 175.991 176.600 -0.134 0.000 1.044 182 K CA 0.123 56.358 56.287 -0.087 0.000 1.028 182 K CB 0.810 33.288 32.500 -0.037 0.000 0.919 182 K HN 0.219 nan 8.250 nan 0.000 0.474 183 D N 2.122 122.396 120.400 -0.210 0.000 2.441 183 D HA 0.231 4.872 4.640 0.000 0.000 0.231 183 D C 0.884 176.882 176.300 -0.503 0.000 1.073 183 D CA -0.416 53.435 54.000 -0.248 0.000 0.850 183 D CB 1.257 41.975 40.800 -0.136 0.000 1.062 183 D HN 0.570 nan 8.370 nan 0.000 0.524 184 G N 3.119 111.464 108.800 -0.758 0.000 2.650 184 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 184 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 184 G C 1.001 175.278 174.900 -1.039 0.000 1.136 184 G CA -0.001 44.135 45.100 -1.607 0.000 0.789 184 G HN 0.428 nan 8.290 nan 0.000 0.536 185 N N 0.198 118.618 118.700 -0.466 0.000 2.238 185 N HA 0.155 4.895 4.740 0.000 0.000 0.222 185 N C 1.486 176.981 175.510 -0.025 0.000 1.133 185 N CA -0.290 52.689 53.050 -0.118 0.000 0.854 185 N CB 0.745 39.239 38.487 0.011 0.000 1.041 185 N HN 0.290 nan 8.380 nan 0.000 0.510 186 I N 0.656 121.127 120.570 -0.164 0.000 2.530 186 I HA -0.119 4.051 4.170 0.000 0.000 0.257 186 I C 1.299 177.361 176.117 -0.091 0.000 1.179 186 I CA 0.286 61.525 61.300 -0.102 0.000 1.440 186 I CB -0.163 37.773 38.000 -0.106 0.000 1.087 186 I HN 0.032 nan 8.210 nan 0.000 0.440 190 I N 2.282 122.724 120.570 -0.214 0.000 2.151 190 I HA -0.180 3.990 4.170 0.000 0.000 0.243 190 I C -0.902 175.153 176.117 -0.104 0.000 1.080 190 I CA 1.808 63.068 61.300 -0.066 0.000 1.339 190 I CB -1.842 36.143 38.000 -0.025 0.000 1.039 190 I HN 0.029 nan 8.210 nan 0.000 0.409 191 P HA -0.142 nan 4.420 nan 0.000 0.216 191 P C 2.199 179.418 177.300 -0.135 0.000 1.153 191 P CA 1.502 64.515 63.100 -0.144 0.000 0.858 191 P CB 0.016 31.619 31.700 -0.162 0.000 0.789 192 I N -2.631 117.818 120.570 -0.202 0.000 2.252 192 I HA -0.264 3.906 4.170 0.000 0.000 0.245 192 I C 2.209 178.273 176.117 -0.088 0.000 1.102 192 I CA 1.455 62.643 61.300 -0.188 0.000 1.385 192 I CB -0.725 37.103 38.000 -0.287 0.000 1.064 192 I HN -0.070 nan 8.210 nan 0.000 0.414 193 Y N 0.222 120.479 120.300 -0.072 0.000 2.181 193 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 193 Y C 2.335 178.190 175.900 -0.075 0.000 1.146 193 Y CA 0.875 58.932 58.100 -0.072 0.000 1.164 193 Y CB -0.879 37.534 38.460 -0.078 0.000 0.982 193 Y HN 0.071 nan 8.280 nan 0.000 0.515 194 L N -0.927 120.343 121.223 0.078 0.000 2.083 194 L HA -0.177 4.164 4.340 0.000 0.000 0.209 194 L C 2.690 179.553 176.870 -0.013 0.000 1.083 194 L CA 1.746 56.590 54.840 0.007 0.000 0.752 194 L CB -1.191 40.851 42.059 -0.027 0.000 0.899 194 L HN 0.191 nan 8.230 nan 0.000 0.433 195 S N -0.725 114.963 115.700 -0.020 0.000 2.355 195 S HA -0.193 4.277 4.470 0.000 0.000 0.222 195 S C 1.860 176.454 174.600 -0.012 0.000 1.031 195 S CA 1.408 59.592 58.200 -0.027 0.000 0.993 195 S CB -0.127 63.048 63.200 -0.041 0.000 0.859 195 S HN 0.557 nan 8.310 nan 0.000 0.453 196 E N 0.659 120.864 120.200 0.008 0.000 2.160 196 E HA -0.090 4.260 4.350 0.000 0.000 0.195 196 E C 1.744 178.345 176.600 0.001 0.000 0.991 196 E CA 1.041 57.449 56.400 0.014 0.000 0.810 196 E CB -0.288 29.439 29.700 0.045 0.000 0.742 196 E HN 0.504 nan 8.360 nan 0.000 0.466 197 L N 0.041 121.260 121.223 -0.006 0.000 2.650 197 L HA 0.085 4.425 4.340 0.000 0.000 0.235 197 L C 1.275 178.123 176.870 -0.036 0.000 1.149 197 L CA 0.364 55.184 54.840 -0.034 0.000 0.887 197 L CB -0.289 41.733 42.059 -0.061 0.000 1.021 197 L HN 0.315 nan 8.230 nan 0.000 0.441 198 G N -0.058 108.727 108.800 -0.024 0.000 2.136 198 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 198 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 198 G C 0.269 175.154 174.900 -0.025 0.000 0.989 198 G CA 0.094 45.181 45.100 -0.021 0.000 0.682 198 G HN 0.125 nan 8.290 nan 0.000 0.522 199 V N 1.107 121.002 119.914 -0.031 0.000 2.811 199 V HA 0.431 4.551 4.120 0.000 0.000 0.302 199 V C 0.628 176.706 176.094 -0.027 0.000 1.063 199 V CA -0.101 62.180 62.300 -0.032 0.000 1.088 199 V CB 1.387 33.188 31.823 -0.038 0.000 0.982 199 V HN 0.272 nan 8.190 nan 0.000 0.485 200 K N 2.651 123.039 120.400 -0.019 0.000 2.166 200 K HA 0.411 4.731 4.320 0.000 0.000 0.245 200 K C 0.289 176.882 176.600 -0.011 0.000 0.967 200 K CA -0.866 55.413 56.287 -0.014 0.000 0.863 200 K CB 0.737 33.233 32.500 -0.005 0.000 1.107 200 K HN 0.691 nan 8.250 nan 0.000 0.436 201 N N 0.700 119.393 118.700 -0.011 0.000 2.727 201 N HA -0.210 4.530 4.740 0.000 0.000 0.249 201 N C -0.441 175.047 175.510 -0.036 0.000 1.048 201 N CA 0.547 53.595 53.050 -0.004 0.000 0.714 201 N CB -1.294 37.213 38.487 0.033 0.000 0.959 201 N HN 0.535 nan 8.380 nan 0.000 0.544 202 I N 0.580 121.103 120.570 -0.079 0.000 2.648 202 I HA 0.044 4.214 4.170 0.000 0.000 0.284 202 I C 0.810 176.777 176.117 -0.251 0.000 1.153 202 I CA 0.754 61.960 61.300 -0.158 0.000 1.426 202 I CB 0.547 38.469 38.000 -0.129 0.000 1.381 202 I HN 0.120 nan 8.210 nan 0.000 0.571 203 E N 5.302 125.198 120.200 -0.507 0.000 2.335 203 E HA 0.347 4.698 4.350 0.000 0.000 0.280 203 E C -1.976 174.113 176.600 -0.852 0.000 0.918 203 E CA -0.688 55.350 56.400 -0.604 0.000 0.765 203 E CB 2.220 31.589 29.700 -0.551 0.000 1.218 203 E HN 0.709 nan 8.360 nan 0.000 0.425 204 C N 4.176 123.228 119.300 -0.414 0.000 2.493 204 C HA 0.742 5.202 4.460 0.000 0.000 0.326 204 C C -0.990 173.967 174.990 -0.054 0.000 1.200 204 C CA -0.319 58.551 59.018 -0.246 0.000 1.739 204 C CB 0.482 28.124 27.740 -0.164 0.000 2.300 204 C HN 0.742 nan 8.230 nan 0.000 0.500 205 R N 3.783 124.341 120.500 0.098 0.000 2.673 205 R HA 0.584 4.925 4.340 0.000 0.000 0.281 205 R C -1.616 174.786 176.300 0.169 0.000 0.991 205 R CA -0.637 55.582 56.100 0.198 0.000 0.896 205 R CB 2.037 32.570 30.300 0.390 0.000 1.201 205 R HN 0.571 nan 8.270 nan 0.000 0.457 206 V N 1.676 121.660 119.914 0.117 0.000 2.407 206 V HA 0.125 4.246 4.120 0.000 0.000 0.278 206 V C 0.807 176.914 176.094 0.022 0.000 1.037 206 V CA -0.376 61.965 62.300 0.068 0.000 0.900 206 V CB 1.559 33.390 31.823 0.013 0.000 0.983 206 V HN 0.810 nan 8.190 nan 0.000 0.459 207 S N 2.800 118.552 115.700 0.088 0.000 2.558 207 S HA -0.044 4.427 4.470 0.000 0.000 0.293 207 S C 1.095 175.530 174.600 -0.275 0.000 1.292 207 S CA 0.029 58.228 58.200 -0.002 0.000 1.063 207 S CB 0.279 63.615 63.200 0.227 0.000 0.831 207 S HN 0.973 nan 8.310 nan 0.000 0.499 208 D N 2.712 122.733 120.400 -0.632 0.000 2.349 208 D HA 0.027 4.667 4.640 0.000 0.000 0.224 208 D C 0.334 176.490 176.300 -0.240 0.000 1.029 208 D CA -0.077 53.662 54.000 -0.435 0.000 0.879 208 D CB -0.111 40.365 40.800 -0.541 0.000 0.906 208 D HN 0.302 nan 8.370 nan 0.000 0.528 209 K N 0.474 120.764 120.400 -0.184 0.000 2.451 209 K HA 0.244 4.564 4.320 0.000 0.000 0.280 209 K C -1.066 175.432 176.600 -0.169 0.000 1.020 209 K CA -0.154 56.054 56.287 -0.133 0.000 1.008 209 K CB 0.724 33.156 32.500 -0.114 0.000 0.917 209 K HN -0.092 nan 8.250 nan 0.000 0.478 210 V N 5.004 124.840 119.914 -0.130 0.000 2.569 210 V HA 0.276 4.396 4.120 0.000 0.000 0.301 210 V C -0.841 175.217 176.094 -0.060 0.000 1.044 210 V CA -1.056 61.167 62.300 -0.127 0.000 0.874 210 V CB 1.872 33.637 31.823 -0.096 0.000 1.002 210 V HN 0.854 nan 8.190 nan 0.000 0.424 211 N N 3.865 122.530 118.700 -0.059 0.000 2.479 211 N HA 0.599 5.339 4.740 0.000 0.000 0.285 211 N C -1.183 174.445 175.510 0.198 0.000 1.075 211 N CA -0.380 52.702 53.050 0.054 0.000 0.967 211 N CB 1.340 39.864 38.487 0.063 0.000 1.137 211 N HN 0.606 nan 8.380 nan 0.000 0.472 212 F N 3.296 123.251 119.950 0.008 0.000 2.610 212 F HA 0.409 4.936 4.527 0.000 0.000 0.355 212 F C -1.502 174.311 175.800 0.022 0.000 1.140 212 F CA -1.539 56.471 58.000 0.016 0.000 1.037 212 F CB 0.519 39.516 39.000 -0.004 0.000 1.287 212 F HN 0.284 nan 8.300 nan 0.000 0.457 213 L N 6.322 127.561 121.223 0.026 0.000 2.342 213 L HA 0.330 4.670 4.340 0.000 0.000 0.285 213 L C -0.400 176.212 176.870 -0.430 0.000 1.095 213 L CA 0.311 55.066 54.840 -0.143 0.000 0.843 213 L CB -0.099 41.986 42.059 0.043 0.000 1.201 213 L HN 0.491 nan 8.230 nan 0.000 0.445 214 D N 2.300 122.229 120.400 -0.785 0.000 2.380 214 D HA 0.053 4.694 4.640 0.000 0.000 0.230 214 D C 1.039 177.102 176.300 -0.394 0.000 1.154 214 D CA 0.200 53.665 54.000 -0.892 0.000 0.859 214 D CB 1.618 41.773 40.800 -1.075 0.000 1.045 214 D HN 0.604 nan 8.370 nan 0.000 0.495 215 S N 3.550 119.131 115.700 -0.198 0.000 2.465 215 S HA -0.085 4.385 4.470 0.000 0.000 0.241 215 S C 0.807 175.329 174.600 -0.130 0.000 1.000 215 S CA 0.568 58.712 58.200 -0.094 0.000 0.964 215 S CB -0.088 63.121 63.200 0.016 0.000 0.763 215 S HN 0.482 nan 8.310 nan 0.000 0.512 219 H N 1.650 120.720 119.070 0.001 0.000 3.037 219 H HA 0.112 4.668 4.556 0.000 0.000 0.336 219 H C -0.125 175.193 175.328 -0.016 0.000 1.323 219 H CA -0.447 55.597 56.048 -0.008 0.000 1.159 219 H CB 1.422 31.168 29.762 -0.026 0.000 1.882 219 H HN 0.307 nan 8.280 nan 0.000 0.535 220 N N 0.885 119.392 118.700 -0.321 0.000 2.205 220 N HA -0.140 4.600 4.740 0.000 0.000 0.186 220 N C 0.787 176.375 175.510 0.129 0.000 1.015 220 N CA 1.370 54.360 53.050 -0.100 0.000 0.862 220 N CB 0.018 38.385 38.487 -0.199 0.000 0.986 220 N HN 0.500 nan 8.380 nan 0.000 0.429 221 D N 0.288 120.958 120.400 0.450 0.000 2.144 221 D HA -0.126 4.514 4.640 0.000 0.000 0.199 221 D C 1.826 178.186 176.300 0.099 0.000 0.984 221 D CA 0.759 54.891 54.000 0.220 0.000 0.834 221 D CB -0.006 40.859 40.800 0.108 0.000 0.955 221 D HN 0.188 nan 8.370 nan 0.000 0.465 222 K N 0.863 121.313 120.400 0.083 0.000 2.057 222 K HA -0.084 4.236 4.320 0.000 0.000 0.206 222 K C 1.483 178.102 176.600 0.032 0.000 1.050 222 K CA 0.686 56.973 56.287 -0.000 0.000 0.935 222 K CB -0.026 32.437 32.500 -0.060 0.000 0.715 222 K HN 0.036 nan 8.250 nan 0.000 0.439 223 N N 1.749 120.474 118.700 0.042 0.000 2.188 223 N HA -0.138 4.603 4.740 0.000 0.000 0.184 223 N C 1.317 176.887 175.510 0.100 0.000 1.018 223 N CA 1.215 54.301 53.050 0.059 0.000 0.858 223 N CB -0.401 38.101 38.487 0.025 0.000 0.989 223 N HN 0.247 nan 8.380 nan 0.000 0.426 224 D N 0.710 121.155 120.400 0.076 0.000 2.144 224 D HA -0.096 4.544 4.640 0.000 0.000 0.200 224 D C 2.048 178.388 176.300 0.067 0.000 0.978 224 D CA 0.317 54.358 54.000 0.068 0.000 0.833 224 D CB -0.304 40.532 40.800 0.060 0.000 0.961 224 D HN 0.132 nan 8.370 nan 0.000 0.470 225 L N 0.068 121.333 121.223 0.069 0.000 2.046 225 L HA -0.183 4.158 4.340 0.000 0.000 0.208 225 L C 2.182 179.097 176.870 0.075 0.000 1.077 225 L CA 1.536 56.412 54.840 0.059 0.000 0.747 225 L CB -0.913 41.172 42.059 0.044 0.000 0.896 225 L HN -0.005 nan 8.230 nan 0.000 0.432 226 Y N 0.346 120.640 120.300 -0.010 0.000 2.181 226 Y HA -0.297 4.253 4.550 0.000 0.000 0.288 226 Y C 2.824 178.723 175.900 -0.001 0.000 1.146 226 Y CA 2.310 60.402 58.100 -0.012 0.000 1.164 226 Y CB -0.429 38.018 38.460 -0.023 0.000 0.982 226 Y HN 0.502 nan 8.280 nan 0.000 0.515 227 Q N -0.530 119.264 119.800 -0.011 0.000 2.061 227 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 227 Q C 2.287 178.230 176.000 -0.095 0.000 0.984 227 Q CA 2.360 58.121 55.803 -0.069 0.000 0.846 227 Q CB -0.241 28.511 28.738 0.023 0.000 0.902 227 Q HN 0.479 nan 8.270 nan 0.000 0.421 228 S N 0.544 116.220 115.700 -0.041 0.000 2.368 228 S HA -0.146 4.324 4.470 0.000 0.000 0.225 228 S C 1.799 176.370 174.600 -0.048 0.000 1.030 228 S CA 1.015 59.204 58.200 -0.017 0.000 0.999 228 S CB -0.287 62.922 63.200 0.014 0.000 0.844 228 S HN 0.266 nan 8.310 nan 0.000 0.459 229 L N 1.846 123.013 121.223 -0.093 0.000 2.012 229 L HA -0.089 4.251 4.340 0.000 0.000 0.210 229 L C 2.291 179.056 176.870 -0.175 0.000 1.073 229 L CA 1.731 56.504 54.840 -0.112 0.000 0.748 229 L CB -0.762 41.216 42.059 -0.135 0.000 0.891 229 L HN 0.131 nan 8.230 nan 0.000 0.431 230 K N -0.199 120.018 120.400 -0.305 0.000 2.097 230 K HA -0.115 4.205 4.320 0.000 0.000 0.205 230 K C 1.938 178.466 176.600 -0.120 0.000 1.050 230 K CA 1.060 57.189 56.287 -0.264 0.000 0.938 230 K CB -0.360 31.922 32.500 -0.364 0.000 0.718 230 K HN 0.479 nan 8.250 nan 0.000 0.442 231 E N 0.873 121.024 120.200 -0.083 0.000 2.204 231 E HA -0.142 4.208 4.350 0.000 0.000 0.195 231 E C 1.463 178.072 176.600 0.015 0.000 0.990 231 E CA 0.566 56.954 56.400 -0.020 0.000 0.821 231 E CB 0.109 29.810 29.700 0.001 0.000 0.750 231 E HN 0.223 nan 8.360 nan 0.000 0.477 232 E N -0.450 119.762 120.200 0.021 0.000 2.482 232 E HA -0.029 4.321 4.350 0.000 0.000 0.196 232 E C 1.225 177.857 176.600 0.052 0.000 1.047 232 E CA 0.658 57.105 56.400 0.078 0.000 0.869 232 E CB 0.632 30.405 29.700 0.121 0.000 0.836 232 E HN 0.408 nan 8.360 nan 0.000 0.520 233 G N 1.199 109.998 108.800 -0.002 0.000 2.157 233 G HA2 -0.222 3.739 3.960 0.000 0.000 0.239 233 G HA3 -0.222 3.739 3.960 0.000 0.000 0.239 233 G C 0.330 175.202 174.900 -0.047 0.000 0.982 233 G CA -0.050 45.039 45.100 -0.018 0.000 0.650 233 G HN 0.154 nan 8.290 nan 0.000 0.527 234 I N 1.013 121.540 120.570 -0.072 0.000 2.683 234 I HA 0.367 4.537 4.170 0.000 0.000 0.286 234 I C 1.680 177.627 176.117 -0.283 0.000 1.175 234 I CA 1.174 62.400 61.300 -0.122 0.000 1.429 234 I CB -0.167 37.761 38.000 -0.120 0.000 1.371 234 I HN 1.534 nan 8.210 nan 0.000 0.569 235 A N 4.638 127.210 122.820 -0.414 0.000 2.687 235 A HA -0.105 4.215 4.320 0.000 0.000 0.299 235 A C 0.925 178.415 177.584 -0.156 0.000 1.497 235 A CA 0.710 52.377 52.037 -0.617 0.000 0.751 235 A CB -2.069 16.115 19.000 -1.361 0.000 1.048 235 A HN 1.133 nan 8.150 nan 0.000 0.464 236 G N -0.456 108.284 108.800 -0.099 0.000 2.507 236 G HA2 0.460 4.420 3.960 0.000 0.000 0.271 236 G HA3 0.460 4.420 3.960 0.000 0.000 0.271 236 G C -0.123 174.583 174.900 -0.324 0.000 1.189 236 G CA 0.249 45.281 45.100 -0.114 0.000 0.859 236 G HN 0.566 nan 8.290 nan 0.000 0.542 237 D N 1.028 120.989 120.400 -0.732 0.000 2.450 237 D HA 0.051 4.691 4.640 0.000 0.000 0.247 237 D C -0.555 175.464 176.300 -0.469 0.000 1.162 237 D CA -1.338 51.966 54.000 -1.160 0.000 0.879 237 D CB 1.627 41.769 40.800 -1.097 0.000 1.163 237 D HN 0.108 nan 8.370 nan 0.000 0.472 238 P HA 0.033 nan 4.420 nan 0.000 0.223 238 P C 0.823 178.151 177.300 0.047 0.000 1.151 238 P CA 0.803 63.811 63.100 -0.154 0.000 0.787 238 P CB 0.271 31.665 31.700 -0.510 0.000 0.788 239 G N 0.869 109.644 108.800 -0.041 0.000 2.542 239 G HA2 -0.239 3.721 3.960 0.000 0.000 0.235 239 G HA3 -0.239 3.721 3.960 0.000 0.000 0.235 239 G C -0.918 174.057 174.900 0.124 0.000 1.286 239 G CA -0.017 45.105 45.100 0.038 0.000 0.904 239 G HN 0.477 nan 8.290 nan 0.000 0.577 240 D N 0.330 120.789 120.400 0.099 0.000 2.450 240 D HA 0.314 4.954 4.640 0.000 0.000 0.247 240 D C 1.544 177.860 176.300 0.026 0.000 1.162 240 D CA 0.785 54.823 54.000 0.063 0.000 0.879 240 D CB 0.938 41.763 40.800 0.041 0.000 1.163 240 D HN 0.674 nan 8.370 nan 0.000 0.472 241 K N 2.929 123.240 120.400 -0.149 0.000 2.009 241 K HA -0.283 4.038 4.320 0.000 0.000 0.210 241 K C 1.768 178.185 176.600 -0.305 0.000 1.049 241 K CA 1.485 57.396 56.287 -0.626 0.000 0.929 241 K CB -0.011 32.055 32.500 -0.723 0.000 0.714 241 K HN 0.651 nan 8.250 nan 0.000 0.440 242 Q N 0.346 120.064 119.800 -0.135 0.000 2.061 242 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 242 Q C 2.162 178.166 176.000 0.008 0.000 0.984 242 Q CA 1.850 57.627 55.803 -0.043 0.000 0.846 242 Q CB 0.040 28.769 28.738 -0.015 0.000 0.902 242 Q HN 0.441 nan 8.270 nan 0.000 0.421 243 Q N -0.738 119.078 119.800 0.026 0.000 2.124 243 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 243 Q C 1.862 177.902 176.000 0.066 0.000 0.977 243 Q CA 1.343 57.171 55.803 0.042 0.000 0.850 243 Q CB -0.148 28.619 28.738 0.048 0.000 0.901 243 Q HN 0.388 nan 8.270 nan 0.000 0.429 244 F N 0.627 120.549 119.950 -0.046 0.000 2.084 244 F HA -0.212 4.315 4.527 0.000 0.000 0.296 244 F C 2.068 177.848 175.800 -0.033 0.000 1.111 244 F CA 1.146 59.139 58.000 -0.011 0.000 1.224 244 F CB -0.279 38.759 39.000 0.063 0.000 0.991 244 F HN -0.216 nan 8.300 nan 0.000 0.471 245 V N 0.688 120.729 119.914 0.211 0.000 2.287 245 V HA -0.311 3.809 4.120 0.000 0.000 0.248 245 V C 2.224 178.327 176.094 0.014 0.000 1.053 245 V CA 2.369 64.720 62.300 0.086 0.000 1.027 245 V CB -0.859 30.960 31.823 -0.007 0.000 0.646 245 V HN 0.372 nan 8.190 nan 0.000 0.447 246 E N -0.152 120.062 120.200 0.022 0.000 2.110 246 E HA -0.244 4.106 4.350 0.000 0.000 0.193 246 E C 2.431 179.014 176.600 -0.028 0.000 0.988 246 E CA 1.113 57.521 56.400 0.014 0.000 0.804 246 E CB -0.225 29.487 29.700 0.020 0.000 0.745 246 E HN 0.463 nan 8.360 nan 0.000 0.458 247 R N 0.601 121.057 120.500 -0.074 0.000 2.081 247 R HA -0.151 4.190 4.340 0.000 0.000 0.235 247 R C 2.159 178.375 176.300 -0.141 0.000 1.131 247 R CA 0.943 56.975 56.100 -0.114 0.000 0.960 247 R CB -0.041 30.155 30.300 -0.172 0.000 0.856 247 R HN 0.094 nan 8.270 nan 0.000 0.436 248 L N 0.554 121.658 121.223 -0.198 0.000 2.072 248 L HA -0.055 4.285 4.340 0.000 0.000 0.205 248 L C 2.176 179.002 176.870 -0.073 0.000 1.079 248 L CA 1.316 56.056 54.840 -0.168 0.000 0.752 248 L CB -0.262 41.674 42.059 -0.204 0.000 0.906 248 L HN 0.190 nan 8.230 nan 0.000 0.436 249 I N -0.617 119.929 120.570 -0.039 0.000 2.264 249 I HA -0.326 3.844 4.170 0.000 0.000 0.248 249 I C 2.362 178.478 176.117 -0.002 0.000 1.111 249 I CA 1.255 62.556 61.300 0.001 0.000 1.382 249 I CB -0.485 37.538 38.000 0.040 0.000 1.060 249 I HN 0.238 nan 8.210 nan 0.000 0.418 250 A N 0.358 123.170 122.820 -0.012 0.000 2.209 250 A HA -0.078 4.243 4.320 0.000 0.000 0.212 250 A C 2.140 179.720 177.584 -0.007 0.000 1.158 250 A CA 0.930 52.962 52.037 -0.007 0.000 0.742 250 A CB -0.441 18.552 19.000 -0.010 0.000 0.790 250 A HN 0.371 nan 8.150 nan 0.000 0.472 251 R N -1.564 118.927 120.500 -0.015 0.000 2.362 251 R HA 0.273 4.613 4.340 0.000 0.000 0.227 251 R C 0.896 177.198 176.300 0.002 0.000 0.905 251 R CA 0.555 56.653 56.100 -0.004 0.000 1.067 251 R CB 0.329 30.621 30.300 -0.012 0.000 1.078 251 R HN 0.578 nan 8.270 nan 0.000 0.516 252 G N 0.808 109.608 108.800 -0.001 0.000 2.145 252 G HA2 -0.171 3.790 3.960 0.000 0.000 0.145 252 G HA3 -0.171 3.790 3.960 0.000 0.000 0.145 252 G C -0.253 174.645 174.900 -0.003 0.000 1.017 252 G CA -0.652 44.450 45.100 0.003 0.000 0.682 252 G HN 0.076 nan 8.290 nan 0.000 0.504 253 L N 1.202 122.421 121.223 -0.007 0.000 2.333 253 L HA 0.726 5.066 4.340 0.000 0.000 0.269 253 L C 1.373 178.251 176.870 0.014 0.000 1.010 253 L CA -0.599 54.236 54.840 -0.009 0.000 0.818 253 L CB 1.886 43.927 42.059 -0.030 0.000 1.306 253 L HN 0.342 nan 8.230 nan 0.000 0.430 254 T N -2.700 111.868 114.554 0.022 0.000 2.732 254 T HA 0.026 4.376 4.350 0.000 0.000 0.287 254 T C 0.841 175.591 174.700 0.083 0.000 0.993 254 T CA 0.077 62.213 62.100 0.059 0.000 0.966 254 T CB 0.561 69.464 68.868 0.058 0.000 1.047 254 T HN 0.546 nan 8.240 nan 0.000 0.527 255 Y N 0.348 120.653 120.300 0.009 0.000 2.220 255 Y HA -0.012 4.539 4.550 0.000 0.000 0.291 255 Y C 2.162 178.077 175.900 0.025 0.000 1.129 255 Y CA 1.713 59.822 58.100 0.016 0.000 1.161 255 Y CB -0.327 38.139 38.460 0.009 0.000 0.997 255 Y HN 0.639 nan 8.280 nan 0.000 0.522 256 D N -0.157 120.294 120.400 0.086 0.000 2.264 256 D HA -0.146 4.494 4.640 0.000 0.000 0.208 256 D C 1.282 177.552 176.300 -0.052 0.000 0.966 256 D CA 1.092 55.094 54.000 0.005 0.000 0.864 256 D CB -0.216 40.630 40.800 0.077 0.000 0.933 256 D HN 0.618 nan 8.370 nan 0.000 0.499 257 N N 0.405 119.083 118.700 -0.038 0.000 2.220 257 N HA -0.024 4.716 4.740 0.000 0.000 0.182 257 N C 1.908 177.397 175.510 -0.035 0.000 1.023 257 N CA 0.681 53.711 53.050 -0.034 0.000 0.856 257 N CB 0.132 38.605 38.487 -0.024 0.000 0.997 257 N HN 0.003 nan 8.380 nan 0.000 0.429 258 A N 1.442 124.230 122.820 -0.053 0.000 1.972 258 A HA -0.089 4.232 4.320 0.000 0.000 0.219 258 A C 2.108 179.713 177.584 0.035 0.000 1.169 258 A CA 0.893 52.933 52.037 0.005 0.000 0.635 258 A CB -0.614 18.365 19.000 -0.035 0.000 0.810 258 A HN 0.261 nan 8.150 nan 0.000 0.446 259 L N -0.913 120.209 121.223 -0.168 0.000 2.044 259 L HA -0.126 4.214 4.340 0.000 0.000 0.205 259 L C 2.976 179.842 176.870 -0.006 0.000 1.075 259 L CA 1.234 55.979 54.840 -0.158 0.000 0.747 259 L CB -0.446 41.396 42.059 -0.362 0.000 0.903 259 L HN 0.425 nan 8.230 nan 0.000 0.435 260 A N -0.634 122.170 122.820 -0.028 0.000 1.940 260 A HA -0.313 4.007 4.320 0.000 0.000 0.219 260 A C 2.084 179.669 177.584 0.002 0.000 1.176 260 A CA 1.999 54.029 52.037 -0.011 0.000 0.631 260 A CB -0.564 18.422 19.000 -0.024 0.000 0.814 260 A HN 0.539 nan 8.150 nan 0.000 0.446 261 Q N -1.411 118.418 119.800 0.048 0.000 2.079 261 Q HA -0.190 4.150 4.340 0.000 0.000 0.200 261 Q C 1.843 177.873 176.000 0.051 0.000 0.974 261 Q CA 2.232 58.092 55.803 0.094 0.000 0.840 261 Q CB -0.643 28.218 28.738 0.204 0.000 0.898 261 Q HN 0.718 nan 8.270 nan 0.000 0.430 262 Y N 1.037 121.267 120.300 -0.117 0.000 2.114 262 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 262 Y C 1.782 177.482 175.900 -0.333 0.000 1.143 262 Y CA 2.319 60.071 58.100 -0.580 0.000 1.135 262 Y CB -0.163 37.996 38.460 -0.502 0.000 0.980 262 Y HN 0.239 nan 8.280 nan 0.000 0.499 263 E N -0.041 120.059 120.200 -0.167 0.000 2.204 263 E HA -0.195 4.155 4.350 0.000 0.000 0.195 263 E C 2.278 178.778 176.600 -0.165 0.000 0.990 263 E CA 0.758 57.051 56.400 -0.179 0.000 0.821 263 E CB -0.262 29.431 29.700 -0.013 0.000 0.750 263 E HN 0.613 nan 8.360 nan 0.000 0.477 264 A N 1.537 124.284 122.820 -0.121 0.000 1.873 264 A HA -0.205 4.116 4.320 0.000 0.000 0.215 264 A C 1.932 179.498 177.584 -0.030 0.000 1.186 264 A CA 1.222 53.223 52.037 -0.060 0.000 0.616 264 A CB -0.312 18.647 19.000 -0.067 0.000 0.823 264 A HN 0.126 nan 8.150 nan 0.000 0.442 265 E N -0.774 119.356 120.200 -0.116 0.000 2.150 265 E HA -0.163 4.188 4.350 0.000 0.000 0.193 265 E C 1.899 178.439 176.600 -0.101 0.000 0.985 265 E CA 1.051 57.411 56.400 -0.067 0.000 0.814 265 E CB -0.199 29.407 29.700 -0.156 0.000 0.752 265 E HN 0.485 nan 8.360 nan 0.000 0.466 266 L N 1.151 122.183 121.223 -0.318 0.000 2.056 266 L HA -0.137 4.203 4.340 0.000 0.000 0.207 266 L C 2.336 179.203 176.870 -0.005 0.000 1.078 266 L CA 1.581 56.275 54.840 -0.244 0.000 0.749 266 L CB -0.253 41.512 42.059 -0.491 0.000 0.901 266 L HN -0.108 nan 8.230 nan 0.000 0.433 267 R N -0.978 119.522 120.500 0.000 0.000 2.081 267 R HA -0.214 4.127 4.340 0.000 0.000 0.235 267 R C 2.116 178.504 176.300 0.146 0.000 1.131 267 R CA 1.756 57.896 56.100 0.067 0.000 0.960 267 R CB -1.097 29.253 30.300 0.084 0.000 0.856 267 R HN 0.411 nan 8.270 nan 0.000 0.436 268 F N 0.113 120.063 119.950 -0.001 0.000 2.186 268 F HA -0.063 4.465 4.527 0.000 0.000 0.299 268 F C 1.777 177.555 175.800 -0.037 0.000 1.090 268 F CA 0.689 58.645 58.000 -0.074 0.000 1.307 268 F CB -0.919 38.095 39.000 0.024 0.000 1.019 268 F HN 0.107 nan 8.300 nan 0.000 0.489 269 F N 1.365 121.271 119.950 -0.073 0.000 2.171 269 F HA -0.149 4.378 4.527 0.000 0.000 0.300 269 F C 2.098 177.839 175.800 -0.098 0.000 1.090 269 F CA 1.849 59.752 58.000 -0.162 0.000 1.293 269 F CB -0.559 38.361 39.000 -0.133 0.000 1.013 269 F HN -0.099 nan 8.300 nan 0.000 0.486 270 K N -0.384 119.895 120.400 -0.201 0.000 2.243 270 K HA 0.167 4.487 4.320 0.000 0.000 0.201 270 K C 2.152 178.677 176.600 -0.125 0.000 1.051 270 K CA 0.729 56.858 56.287 -0.262 0.000 0.970 270 K CB -0.174 32.256 32.500 -0.117 0.000 0.755 270 K HN 0.288 nan 8.250 nan 0.000 0.465 271 A N 1.152 123.928 122.820 -0.073 0.000 1.935 271 A HA 0.026 4.346 4.320 0.000 0.000 0.214 271 A C 0.846 178.337 177.584 -0.154 0.000 1.178 271 A CA 0.170 52.172 52.037 -0.059 0.000 0.640 271 A CB -0.078 18.874 19.000 -0.080 0.000 0.825 271 A HN 0.181 nan 8.150 nan 0.000 0.447 272 L N 1.676 122.782 121.223 -0.196 0.000 2.360 272 L HA 0.480 4.820 4.340 0.000 0.000 0.276 272 L C -0.329 176.456 176.870 -0.142 0.000 1.121 272 L CA 0.174 54.859 54.840 -0.257 0.000 0.845 272 L CB 0.057 41.912 42.059 -0.339 0.000 1.143 272 L HN 0.648 nan 8.230 nan 0.000 0.452 273 H N 1.986 121.053 119.070 -0.005 0.000 2.960 273 H HA 0.319 4.875 4.556 0.000 0.000 0.323 273 H C 0.299 175.392 175.328 -0.391 0.000 1.326 273 H CA -0.852 55.145 56.048 -0.084 0.000 1.124 273 H CB 0.143 29.848 29.762 -0.095 0.000 1.853 273 H HN 0.376 nan 8.280 nan 0.000 0.536 274 L N 0.115 120.922 121.223 -0.692 0.000 2.081 274 L HA -0.153 4.188 4.340 0.000 0.000 0.212 274 L C 1.107 177.763 176.870 -0.357 0.000 1.080 274 L CA 2.119 56.405 54.840 -0.923 0.000 0.754 274 L CB -0.964 40.665 42.059 -0.716 0.000 0.893 274 L HN 0.759 nan 8.230 nan 0.000 0.433 275 H N -1.634 117.419 119.070 -0.028 0.000 2.547 275 H HA 0.260 4.816 4.556 0.000 0.000 0.266 275 H C 1.090 176.416 175.328 -0.004 0.000 0.988 275 H CA 0.229 56.306 56.048 0.049 0.000 1.147 275 H CB -0.330 29.510 29.762 0.131 0.000 1.365 275 H HN 0.265 nan 8.280 nan 0.000 0.589 276 S N -0.285 115.377 115.700 -0.064 0.000 2.600 276 S HA 0.277 4.747 4.470 0.000 0.000 0.265 276 S C 0.469 175.044 174.600 -0.042 0.000 1.325 276 S CA -0.586 57.523 58.200 -0.152 0.000 1.002 276 S CB 1.105 64.102 63.200 -0.337 0.000 0.921 276 S HN 0.187 nan 8.310 nan 0.000 0.554 277 S N 1.107 116.815 115.700 0.012 0.000 2.498 277 S HA 0.562 5.032 4.470 0.000 0.000 0.324 277 S C -1.017 173.675 174.600 0.153 0.000 1.071 277 S CA -0.538 57.724 58.200 0.103 0.000 1.113 277 S CB 0.274 63.571 63.200 0.161 0.000 0.976 277 S HN 0.470 nan 8.310 nan 0.000 0.462 278 L N 5.423 126.771 121.223 0.208 0.000 2.386 278 L HA 0.761 5.101 4.340 0.000 0.000 0.271 278 L C -1.347 175.719 176.870 0.326 0.000 0.993 278 L CA -0.462 54.524 54.840 0.244 0.000 0.819 278 L CB 1.846 44.041 42.059 0.227 0.000 1.294 278 L HN 0.388 nan 8.230 nan 0.000 0.414 279 V N 4.817 124.887 119.914 0.261 0.000 2.487 279 V HA 0.505 4.626 4.120 0.000 0.000 0.298 279 V C -1.447 174.745 176.094 0.162 0.000 1.028 279 V CA -0.641 61.774 62.300 0.192 0.000 0.860 279 V CB 1.422 33.267 31.823 0.038 0.000 0.991 279 V HN 0.676 nan 8.190 nan 0.000 0.427 280 Y N 3.821 124.072 120.300 -0.082 0.000 2.361 280 Y HA 0.751 5.301 4.550 0.000 0.000 0.328 280 Y C -0.442 175.331 175.900 -0.212 0.000 1.044 280 Y CA -1.237 56.695 58.100 -0.280 0.000 1.085 280 Y CB 1.796 40.032 38.460 -0.373 0.000 1.194 280 Y HN 0.744 nan 8.280 nan 0.000 0.438 281 A N 8.476 131.053 122.820 -0.406 0.000 2.316 281 A HA 0.551 4.871 4.320 0.000 0.000 0.324 281 A C -2.351 174.908 177.584 -0.542 0.000 1.375 281 A CA -1.845 49.934 52.037 -0.430 0.000 0.882 281 A CB 0.670 19.553 19.000 -0.195 0.000 1.152 281 A HN 0.671 nan 8.150 nan 0.000 0.512 282 P HA -0.202 nan 4.420 nan 0.000 0.219 282 P C 0.542 177.815 177.300 -0.045 0.000 1.144 282 P CA 1.076 63.926 63.100 -0.417 0.000 0.806 282 P CB -0.043 31.503 31.700 -0.256 0.000 0.771 286 I N 3.100 123.704 120.570 0.057 0.000 2.337 286 I HA 0.315 4.486 4.170 0.000 0.000 0.285 286 I C -0.382 175.793 176.117 0.096 0.000 1.041 286 I CA -0.547 60.723 61.300 -0.051 0.000 1.199 286 I CB 1.647 39.609 38.000 -0.063 0.000 1.370 286 I HN 0.377 nan 8.210 nan 0.000 0.470 287 T N 6.608 121.180 114.554 0.029 0.000 2.824 287 T HA 0.702 5.053 4.350 0.000 0.000 0.280 287 T C -0.497 174.262 174.700 0.099 0.000 0.995 287 T CA -0.343 61.741 62.100 -0.027 0.000 1.009 287 T CB 0.923 69.743 68.868 -0.081 0.000 0.955 287 T HN 0.373 nan 8.240 nan 0.000 0.452 288 F N -0.431 119.495 119.950 -0.039 0.000 2.645 288 F HA 0.941 5.468 4.527 0.000 0.000 0.310 288 F C -0.009 175.755 175.800 -0.061 0.000 1.102 288 F CA -1.216 56.733 58.000 -0.085 0.000 0.952 288 F CB 1.248 40.166 39.000 -0.138 0.000 1.326 288 F HN 0.826 nan 8.300 nan 0.000 0.456 289 G N 0.099 108.958 108.800 0.098 0.000 2.606 289 G HA2 0.599 4.559 3.960 0.000 0.000 0.300 289 G HA3 0.599 4.559 3.960 0.000 0.000 0.300 289 G C -2.266 172.652 174.900 0.030 0.000 1.360 289 G CA -0.984 44.132 45.100 0.027 0.000 0.783 289 G HN 0.730 nan 8.290 nan 0.000 0.484 290 E N -0.481 119.726 120.200 0.011 0.000 2.256 290 E HA 0.437 4.787 4.350 0.000 0.000 0.267 290 E C -0.693 175.902 176.600 -0.008 0.000 0.892 290 E CA -0.916 55.485 56.400 0.002 0.000 0.775 290 E CB 2.510 32.218 29.700 0.014 0.000 1.207 290 E HN 0.202 nan 8.360 nan 0.000 0.420 291 I N 2.131 122.695 120.570 -0.010 0.000 2.337 291 I HA 0.086 4.256 4.170 0.000 0.000 0.291 291 I C 0.645 176.761 176.117 -0.001 0.000 1.046 291 I CA -0.138 61.156 61.300 -0.009 0.000 1.324 291 I CB 0.274 38.271 38.000 -0.005 0.000 1.409 291 I HN 0.655 nan 8.210 nan 0.000 0.494 292 E N 5.652 125.851 120.200 -0.002 0.000 2.558 292 E HA 0.028 4.379 4.350 0.000 0.000 0.255 292 E C -0.337 176.267 176.600 0.006 0.000 0.968 292 E CA -0.082 56.319 56.400 0.002 0.000 0.939 292 E CB 0.618 30.319 29.700 0.001 0.000 0.921 292 E HN 0.792 nan 8.360 nan 0.000 0.477 293 C N 0.000 119.304 119.300 0.006 0.000 2.653 293 C HA 0.000 4.460 4.460 0.000 0.000 0.325 293 C CA 0.000 59.022 59.018 0.007 0.000 1.963 293 C CB 0.000 27.744 27.740 0.006 0.000 2.134 293 C HN 0.000 nan 8.230 nan 0.000 0.568